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_A 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 0.000 176.483 176.600 -0.194 0.000 1.382 3 E CA 0.000 56.346 56.400 -0.091 0.000 0.976 3 E CB 0.000 29.762 29.700 0.103 0.000 0.812 4 E N 2.830 122.799 120.200 -0.385 0.000 2.156 4 E HA 0.448 4.798 4.350 0.000 0.000 0.279 4 E C -0.482 175.781 176.600 -0.562 0.000 0.965 4 E CA -0.397 55.819 56.400 -0.307 0.000 0.789 4 E CB 1.044 30.625 29.700 -0.198 0.000 1.098 4 E HN 0.415 nan 8.360 nan 0.000 0.397 5 H N 0.314 119.363 119.070 -0.036 0.000 2.990 5 H HA 0.470 5.026 4.556 0.000 0.000 0.343 5 H C -0.751 174.518 175.328 -0.099 0.000 1.270 5 H CA -0.521 55.465 56.048 -0.104 0.000 1.118 5 H CB 2.269 32.037 29.762 0.010 0.000 1.861 5 H HN 0.291 nan 8.280 nan 0.000 0.544 6 T N 2.014 116.544 114.554 -0.041 0.000 3.071 6 T HA 0.437 4.787 4.350 0.000 0.000 0.311 6 T C -0.133 174.559 174.700 -0.013 0.000 1.042 6 T CA -0.541 61.543 62.100 -0.027 0.000 1.028 6 T CB 1.068 69.898 68.868 -0.063 0.000 1.068 6 T HN 0.294 nan 8.240 nan 0.000 0.451 7 I N 4.039 124.664 120.570 0.092 0.000 2.382 7 I HA 0.497 4.668 4.170 0.000 0.000 0.286 7 I C -0.585 175.565 176.117 0.055 0.000 1.002 7 I CA -0.770 60.632 61.300 0.170 0.000 1.135 7 I CB 1.335 39.509 38.000 0.289 0.000 1.288 7 I HN 0.471 nan 8.210 nan 0.000 0.448 8 I N 6.061 126.621 120.570 -0.016 0.000 2.378 8 I HA 0.293 4.463 4.170 0.000 0.000 0.291 8 I C -0.221 175.663 176.117 -0.388 0.000 0.992 8 I CA -0.618 60.593 61.300 -0.149 0.000 1.154 8 I CB 1.658 39.586 38.000 -0.119 0.000 1.315 8 I HN 0.506 nan 8.210 nan 0.000 0.448 9 Q N 6.073 125.527 119.800 -0.576 0.000 2.307 9 Q HA 0.732 5.072 4.340 0.000 0.000 0.262 9 Q C -1.614 174.015 176.000 -0.618 0.000 0.961 9 Q CA -0.590 54.588 55.803 -1.042 0.000 0.882 9 Q CB 2.105 30.047 28.738 -1.327 0.000 1.264 9 Q HN 0.798 nan 8.270 nan 0.000 0.446 10 A N 4.135 126.600 122.820 -0.591 0.000 2.386 10 A HA 0.782 5.102 4.320 0.000 0.000 0.311 10 A C -1.121 176.277 177.584 -0.310 0.000 1.068 10 A CA -0.533 51.317 52.037 -0.311 0.000 0.743 10 A CB 1.261 20.181 19.000 -0.134 0.000 1.258 10 A HN 0.851 nan 8.150 nan 0.000 0.429 11 E N 0.351 120.489 120.200 -0.104 0.000 2.392 11 E HA 0.752 5.102 4.350 0.000 0.000 0.279 11 E C -1.359 175.347 176.600 0.176 0.000 0.964 11 E CA -0.712 55.664 56.400 -0.040 0.000 0.777 11 E CB 1.767 31.472 29.700 0.007 0.000 1.249 11 E HN 1.185 nan 8.360 nan 0.000 0.449 12 F N -0.441 119.585 119.950 0.127 0.000 2.773 12 F HA 0.714 5.241 4.527 0.000 0.000 0.314 12 F C -2.302 173.606 175.800 0.180 0.000 1.160 12 F CA -1.252 56.826 58.000 0.131 0.000 0.920 12 F CB 1.199 40.255 39.000 0.093 0.000 1.323 12 F HN 0.524 nan 8.300 nan 0.000 0.457 13 Y N 2.056 122.620 120.300 0.440 0.000 2.421 13 Y HA 0.743 5.293 4.550 0.000 0.000 0.339 13 Y C -2.055 174.001 175.900 0.260 0.000 0.996 13 Y CA -1.383 56.892 58.100 0.292 0.000 1.046 13 Y CB 1.953 40.501 38.460 0.147 0.000 1.226 13 Y HN 0.934 nan 8.280 nan 0.000 0.445 14 L N 6.462 127.443 121.223 -0.403 0.000 2.346 14 L HA 0.738 5.078 4.340 0.000 0.000 0.276 14 L C -1.909 174.740 176.870 -0.369 0.000 1.006 14 L CA -0.449 54.208 54.840 -0.305 0.000 0.817 14 L CB 1.453 43.346 42.059 -0.275 0.000 1.272 14 L HN 0.695 nan 8.230 nan 0.000 0.421 15 L N 5.720 126.856 121.223 -0.145 0.000 2.341 15 L HA 0.609 4.950 4.340 0.000 0.000 0.267 15 L C -1.461 175.424 176.870 0.024 0.000 1.009 15 L CA -1.366 53.446 54.840 -0.047 0.000 0.819 15 L CB 2.307 44.394 42.059 0.047 0.000 1.323 15 L HN 0.551 nan 8.230 nan 0.000 0.425 16 P HA 0.027 nan 4.420 nan 0.000 0.249 16 P C 0.185 177.497 177.300 0.020 0.000 1.229 16 P CA 0.302 63.431 63.100 0.049 0.000 0.788 16 P CB 0.256 31.997 31.700 0.069 0.000 1.072 17 D N 1.380 121.771 120.400 -0.015 0.000 2.311 17 D HA -0.117 4.523 4.640 0.000 0.000 0.212 17 D C 0.412 176.671 176.300 -0.069 0.000 0.972 17 D CA 0.691 54.664 54.000 -0.045 0.000 0.887 17 D CB -0.447 40.292 40.800 -0.102 0.000 0.915 17 D HN 0.150 nan 8.370 nan 0.000 0.497 18 K N -0.357 119.959 120.400 -0.140 0.000 3.162 18 K HA -0.221 4.099 4.320 0.000 0.000 0.268 18 K C -0.630 175.863 176.600 -0.177 0.000 1.062 18 K CA 0.311 56.513 56.287 -0.141 0.000 0.769 18 K CB -1.089 31.451 32.500 0.068 0.000 1.274 18 K HN 0.263 nan 8.250 nan 0.000 0.478 19 R N -0.371 119.916 120.500 -0.355 0.000 2.599 19 R HA 0.569 4.909 4.340 0.000 0.000 0.295 19 R C 0.234 176.437 176.300 -0.162 0.000 0.963 19 R CA -0.459 55.551 56.100 -0.150 0.000 0.883 19 R CB 2.063 32.336 30.300 -0.044 0.000 1.171 19 R HN 0.225 nan 8.270 nan 0.000 0.450 20 G N 0.589 109.387 108.800 -0.003 0.000 2.537 20 G HA2 0.536 4.496 3.960 0.000 0.000 0.308 20 G HA3 0.536 4.496 3.960 0.000 0.000 0.308 20 G C -1.423 173.284 174.900 -0.322 0.000 1.237 20 G CA -0.263 44.811 45.100 -0.043 0.000 0.968 20 G HN 0.514 nan 8.290 nan 0.000 0.481 21 E N -0.839 118.989 120.200 -0.620 0.000 2.392 21 E HA 0.590 4.940 4.350 0.000 0.000 0.279 21 E C -2.286 174.196 176.600 -0.197 0.000 0.964 21 E CA -0.795 55.307 56.400 -0.496 0.000 0.777 21 E CB 2.633 31.787 29.700 -0.910 0.000 1.249 21 E HN 0.313 nan 8.360 nan 0.000 0.449 22 F N 4.728 124.580 119.950 -0.163 0.000 2.653 22 F HA 0.501 5.028 4.527 0.000 0.000 0.327 22 F C -1.614 174.118 175.800 -0.113 0.000 1.195 22 F CA -0.433 57.510 58.000 -0.094 0.000 0.993 22 F CB 1.253 40.256 39.000 0.005 0.000 1.259 22 F HN 0.556 nan 8.300 nan 0.000 0.478 23 M N 4.293 123.635 119.600 -0.431 0.000 2.721 23 M HA 0.705 5.185 4.480 0.000 0.000 0.271 23 M C -2.323 173.593 176.300 -0.640 0.000 1.259 23 M CA -0.738 54.317 55.300 -0.410 0.000 0.835 23 M CB 1.792 34.306 32.600 -0.143 0.000 1.689 23 M HN 0.272 nan 8.290 nan 0.000 0.470 24 F N 0.642 120.142 119.950 -0.751 0.000 2.532 24 F HA 0.709 5.236 4.527 0.000 0.000 0.321 24 F C -0.656 175.032 175.800 -0.186 0.000 1.089 24 F CA -0.170 57.550 58.000 -0.467 0.000 0.926 24 F CB 1.660 40.384 39.000 -0.460 0.000 1.168 24 F HN 0.738 nan 8.300 nan 0.000 0.459 25 D N 2.723 123.157 120.400 0.056 0.000 2.646 25 D HA 0.255 4.895 4.640 0.000 0.000 0.245 25 D C -1.878 174.547 176.300 0.209 0.000 1.099 25 D CA -0.264 53.804 54.000 0.114 0.000 0.849 25 D CB 1.892 42.706 40.800 0.024 0.000 1.448 25 D HN 0.321 nan 8.370 nan 0.000 0.489 26 F N 3.345 123.345 119.950 0.084 0.000 2.496 26 F HA 0.260 4.787 4.527 0.000 0.000 0.341 26 F C -0.153 175.689 175.800 0.069 0.000 1.134 26 F CA -0.726 57.314 58.000 0.067 0.000 0.968 26 F CB 0.729 39.747 39.000 0.029 0.000 1.205 26 F HN 0.275 nan 8.300 nan 0.000 0.436 27 D N 4.656 124.701 120.400 -0.592 0.000 2.737 27 D HA -0.192 4.448 4.640 0.000 0.000 0.233 27 D C 1.253 177.468 176.300 -0.142 0.000 1.155 27 D CA 1.869 55.616 54.000 -0.423 0.000 0.667 27 D CB -1.105 39.341 40.800 -0.590 0.000 1.060 27 D HN 1.273 nan 8.370 nan 0.000 0.427 28 G N -0.943 107.825 108.800 -0.053 0.000 2.194 28 G HA2 -0.251 3.709 3.960 0.000 0.000 0.236 28 G HA3 -0.251 3.709 3.960 0.000 0.000 0.236 28 G C -0.207 174.750 174.900 0.095 0.000 0.987 28 G CA 0.255 45.373 45.100 0.030 0.000 0.635 28 G HN 0.437 nan 8.290 nan 0.000 0.520 29 D N 0.488 120.959 120.400 0.118 0.000 2.350 29 D HA 0.432 5.072 4.640 0.000 0.000 0.245 29 D C 0.053 176.481 176.300 0.212 0.000 1.036 29 D CA -0.479 53.620 54.000 0.164 0.000 0.848 29 D CB 1.664 42.571 40.800 0.179 0.000 1.307 29 D HN 0.411 nan 8.370 nan 0.000 0.469 30 E N 1.949 122.272 120.200 0.205 0.000 2.376 30 E HA 0.035 4.386 4.350 0.000 0.000 0.266 30 E C 0.566 177.367 176.600 0.335 0.000 1.009 30 E CA -0.097 56.438 56.400 0.224 0.000 0.902 30 E CB 0.614 30.438 29.700 0.206 0.000 0.972 30 E HN 0.420 nan 8.360 nan 0.000 0.439 31 I N 4.638 125.406 120.570 0.328 0.000 2.429 31 I HA 0.073 4.243 4.170 0.000 0.000 0.247 31 I C 0.456 176.972 176.117 0.667 0.000 1.099 31 I CA 0.469 62.065 61.300 0.494 0.000 1.422 31 I CB 0.023 38.275 38.000 0.420 0.000 1.112 31 I HN 0.504 nan 8.210 nan 0.000 0.430 32 F N -0.088 120.016 119.950 0.256 0.000 2.842 32 F HA 0.477 5.004 4.527 0.000 0.000 0.319 32 F C -1.056 174.778 175.800 0.057 0.000 1.159 32 F CA -1.216 56.808 58.000 0.040 0.000 0.902 32 F CB 0.808 39.565 39.000 -0.406 0.000 1.311 32 F HN -0.004 nan 8.300 nan 0.000 0.453 33 H N -0.498 118.558 119.070 -0.023 0.000 2.985 33 H HA 0.795 5.351 4.556 0.000 0.000 0.360 33 H C -2.090 173.320 175.328 0.137 0.000 1.221 33 H CA -1.191 54.830 56.048 -0.046 0.000 1.121 33 H CB 1.547 31.304 29.762 -0.008 0.000 1.854 33 H HN 0.701 nan 8.280 nan 0.000 0.551 34 V N 1.934 122.008 119.914 0.268 0.000 2.394 34 V HA 0.039 4.159 4.120 0.000 0.000 0.282 34 V C 0.244 176.472 176.094 0.224 0.000 1.031 34 V CA -0.546 61.863 62.300 0.182 0.000 0.881 34 V CB 1.162 33.094 31.823 0.182 0.000 0.982 34 V HN 0.756 nan 8.190 nan 0.000 0.451 35 D N 4.780 125.263 120.400 0.138 0.000 2.342 35 D HA 0.082 4.722 4.640 0.000 0.000 0.260 35 D C 1.153 177.518 176.300 0.107 0.000 1.278 35 D CA -0.266 53.829 54.000 0.159 0.000 0.910 35 D CB 0.918 41.782 40.800 0.108 0.000 1.079 35 D HN 0.283 nan 8.370 nan 0.000 0.496 36 I N 3.761 124.395 120.570 0.108 0.000 2.163 36 I HA -0.244 3.926 4.170 0.000 0.000 0.243 36 I C 2.075 178.230 176.117 0.064 0.000 1.085 36 I CA 1.085 62.432 61.300 0.079 0.000 1.347 36 I CB -0.957 37.093 38.000 0.083 0.000 1.044 36 I HN 0.508 nan 8.210 nan 0.000 0.408 37 E N 1.741 121.981 120.200 0.068 0.000 2.023 37 E HA -0.220 4.130 4.350 0.000 0.000 0.196 37 E C 1.992 178.619 176.600 0.046 0.000 1.003 37 E CA 1.340 57.774 56.400 0.056 0.000 0.809 37 E CB -0.463 29.272 29.700 0.058 0.000 0.755 37 E HN 0.567 nan 8.360 nan 0.000 0.449 38 K N 0.836 121.265 120.400 0.048 0.000 2.486 38 K HA 0.053 4.373 4.320 0.000 0.000 0.194 38 K C 0.719 177.336 176.600 0.028 0.000 1.033 38 K CA 0.475 56.784 56.287 0.037 0.000 1.004 38 K CB 0.136 32.660 32.500 0.040 0.000 0.798 38 K HN 0.002 nan 8.250 nan 0.000 0.495 39 S N 1.696 117.414 115.700 0.031 0.000 3.631 39 S HA -0.185 4.285 4.470 0.000 0.000 0.366 39 S C -0.638 173.971 174.600 0.015 0.000 0.993 39 S CA 1.084 59.296 58.200 0.020 0.000 1.167 39 S CB -1.419 61.784 63.200 0.006 0.000 0.909 39 S HN 0.598 nan 8.310 nan 0.000 0.478 40 E N -0.482 119.729 120.200 0.019 0.000 2.408 40 E HA 0.646 4.996 4.350 0.000 0.000 0.275 40 E C -0.732 175.848 176.600 -0.033 0.000 0.935 40 E CA -1.196 55.204 56.400 0.001 0.000 0.775 40 E CB 0.997 30.698 29.700 0.001 0.000 1.277 40 E HN 0.099 nan 8.360 nan 0.000 0.455 41 T N 1.969 116.468 114.554 -0.092 0.000 2.794 41 T HA 0.304 4.654 4.350 0.000 0.000 0.296 41 T C -0.153 174.314 174.700 -0.389 0.000 0.949 41 T CA -0.342 61.589 62.100 -0.281 0.000 1.101 41 T CB 0.113 68.671 68.868 -0.518 0.000 0.905 41 T HN 0.292 nan 8.240 nan 0.000 0.516 42 I N 3.540 123.839 120.570 -0.451 0.000 2.382 42 I HA 0.282 4.452 4.170 0.000 0.000 0.285 42 I C -0.520 175.435 176.117 -0.271 0.000 1.007 42 I CA -1.324 59.759 61.300 -0.361 0.000 1.142 42 I CB 0.825 38.536 38.000 -0.481 0.000 1.289 42 I HN 0.719 nan 8.210 nan 0.000 0.453 43 W N 5.266 126.601 121.300 0.058 0.000 2.238 43 W HA 0.315 4.975 4.660 0.000 0.000 0.321 43 W C 1.687 178.255 176.519 0.082 0.000 1.293 43 W CA -0.584 56.856 57.345 0.159 0.000 1.204 43 W CB 0.622 30.166 29.460 0.139 0.000 1.167 43 W HN 0.482 nan 8.180 nan 0.000 0.553 44 R N 1.847 122.572 120.500 0.376 0.000 2.096 44 R HA 0.021 4.361 4.340 0.000 0.000 0.235 44 R C -0.037 176.224 176.300 -0.066 0.000 1.127 44 R CA 1.444 57.649 56.100 0.174 0.000 0.968 44 R CB -0.357 30.089 30.300 0.243 0.000 0.861 44 R HN 0.532 nan 8.270 nan 0.000 0.440 45 L N 0.702 121.702 121.223 -0.372 0.000 2.376 45 L HA 0.264 4.604 4.340 0.000 0.000 0.275 45 L C 0.525 177.132 176.870 -0.438 0.000 0.987 45 L CA -0.847 53.621 54.840 -0.621 0.000 0.828 45 L CB 2.131 43.460 42.059 -1.217 0.000 1.249 45 L HN 0.012 nan 8.230 nan 0.000 0.409 46 E N 1.445 121.525 120.200 -0.201 0.000 2.086 46 E HA -0.314 4.036 4.350 0.000 0.000 0.205 46 E C 1.629 178.147 176.600 -0.138 0.000 1.027 46 E CA 2.178 58.519 56.400 -0.098 0.000 0.830 46 E CB -0.191 29.468 29.700 -0.068 0.000 0.751 46 E HN 0.765 nan 8.360 nan 0.000 0.456 47 E N 0.361 120.478 120.200 -0.139 0.000 2.233 47 E HA -0.253 4.097 4.350 0.000 0.000 0.199 47 E C 1.631 178.308 176.600 0.129 0.000 1.004 47 E CA 1.258 57.653 56.400 -0.008 0.000 0.819 47 E CB -0.505 29.216 29.700 0.035 0.000 0.738 47 E HN 0.204 nan 8.360 nan 0.000 0.478 48 F N 1.812 121.678 119.950 -0.141 0.000 2.161 48 F HA -0.058 4.469 4.527 0.000 0.000 0.300 48 F C 2.748 178.097 175.800 -0.753 0.000 1.089 48 F CA 0.497 58.310 58.000 -0.312 0.000 1.282 48 F CB -1.299 37.556 39.000 -0.242 0.000 1.010 48 F HN 0.138 nan 8.300 nan 0.000 0.485 49 A N 0.725 123.033 122.820 -0.853 0.000 1.986 49 A HA -0.247 4.073 4.320 0.000 0.000 0.220 49 A C 2.206 179.495 177.584 -0.492 0.000 1.171 49 A CA 2.002 53.415 52.037 -1.040 0.000 0.640 49 A CB -0.882 17.760 19.000 -0.596 0.000 0.811 49 A HN 0.536 nan 8.150 nan 0.000 0.451 50 K N -2.178 118.021 120.400 -0.335 0.000 2.459 50 K HA 0.100 4.420 4.320 0.000 0.000 0.193 50 K C 0.648 176.912 176.600 -0.560 0.000 1.030 50 K CA 0.811 56.861 56.287 -0.395 0.000 1.026 50 K CB -0.206 32.038 32.500 -0.426 0.000 0.809 50 K HN 0.398 nan 8.250 nan 0.000 0.504 51 F N 0.978 120.766 119.950 -0.270 0.000 2.720 51 F HA 0.385 4.912 4.527 0.000 0.000 0.301 51 F C 0.822 176.483 175.800 -0.231 0.000 1.103 51 F CA -0.203 57.663 58.000 -0.225 0.000 1.291 51 F CB 1.108 39.975 39.000 -0.221 0.000 1.086 51 F HN 0.129 nan 8.300 nan 0.000 0.592 52 A N -0.632 122.088 122.820 -0.166 0.000 2.564 52 A HA 0.759 5.079 4.320 0.000 0.000 0.291 52 A C -0.923 176.652 177.584 -0.016 0.000 1.102 52 A CA -0.188 51.795 52.037 -0.090 0.000 0.660 52 A CB 0.829 19.800 19.000 -0.048 0.000 1.283 52 A HN 0.033 nan 8.150 nan 0.000 0.430 53 S N -0.840 114.964 115.700 0.172 0.000 2.596 53 S HA 0.857 5.327 4.470 0.000 0.000 0.270 53 S C -1.189 173.546 174.600 0.225 0.000 1.155 53 S CA -0.565 57.811 58.200 0.293 0.000 0.827 53 S CB 1.530 64.808 63.200 0.130 0.000 1.130 53 S HN 1.924 nan 8.310 nan 0.000 0.467 54 F N 0.813 120.719 119.950 -0.073 0.000 2.601 54 F HA 0.619 5.146 4.527 0.000 0.000 0.309 54 F C -0.990 174.728 175.800 -0.136 0.000 1.089 54 F CA -0.485 57.396 58.000 -0.199 0.000 0.940 54 F CB 1.816 40.493 39.000 -0.539 0.000 1.273 54 F HN 0.726 nan 8.300 nan 0.000 0.450 55 E N 4.220 123.865 120.200 -0.924 0.000 2.014 55 E HA 0.400 4.750 4.350 0.000 0.000 0.275 55 E C 0.441 176.570 176.600 -0.784 0.000 0.997 55 E CA 0.172 56.197 56.400 -0.625 0.000 0.804 55 E CB 1.383 30.810 29.700 -0.455 0.000 1.090 55 E HN 0.858 nan 8.360 nan 0.000 0.401 56 A N 5.105 127.745 122.820 -0.300 0.000 1.917 56 A HA -0.243 4.077 4.320 0.000 0.000 0.219 56 A C 1.803 179.308 177.584 -0.132 0.000 1.182 56 A CA 1.269 53.268 52.037 -0.063 0.000 0.633 56 A CB -0.239 18.771 19.000 0.017 0.000 0.819 56 A HN 0.588 nan 8.150 nan 0.000 0.448 57 Q N -0.624 119.086 119.800 -0.150 0.000 2.217 57 Q HA -0.193 4.147 4.340 0.000 0.000 0.209 57 Q C 2.161 178.078 176.000 -0.137 0.000 0.988 57 Q CA 1.643 57.375 55.803 -0.118 0.000 0.878 57 Q CB -1.050 27.628 28.738 -0.100 0.000 0.909 57 Q HN 0.708 nan 8.270 nan 0.000 0.424 58 G N 0.459 109.135 108.800 -0.208 0.000 2.418 58 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 58 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 58 G C 1.543 176.352 174.900 -0.151 0.000 1.158 58 G CA 1.182 46.184 45.100 -0.163 0.000 0.771 58 G HN 0.478 nan 8.290 nan 0.000 0.545 59 A N 0.553 123.202 122.820 -0.284 0.000 1.898 59 A HA 0.167 4.487 4.320 0.000 0.000 0.216 59 A C 2.412 179.843 177.584 -0.255 0.000 1.181 59 A CA 1.069 52.712 52.037 -0.656 0.000 0.620 59 A CB -0.344 17.965 19.000 -1.152 0.000 0.819 59 A HN 0.343 nan 8.150 nan 0.000 0.442 60 L N -0.751 120.387 121.223 -0.141 0.000 2.083 60 L HA -0.198 4.142 4.340 0.000 0.000 0.209 60 L C 3.060 179.909 176.870 -0.036 0.000 1.083 60 L CA 1.020 55.826 54.840 -0.057 0.000 0.752 60 L CB -0.662 41.372 42.059 -0.041 0.000 0.899 60 L HN 0.449 nan 8.230 nan 0.000 0.433 61 A N 0.390 123.185 122.820 -0.042 0.000 1.877 61 A HA -0.221 4.099 4.320 0.000 0.000 0.216 61 A C 2.037 179.627 177.584 0.011 0.000 1.186 61 A CA 2.011 54.037 52.037 -0.018 0.000 0.620 61 A CB -0.611 18.379 19.000 -0.016 0.000 0.822 61 A HN 0.382 nan 8.150 nan 0.000 0.443 62 N N 0.140 118.865 118.700 0.041 0.000 2.104 62 N HA -0.132 4.608 4.740 0.000 0.000 0.190 62 N C 1.473 177.042 175.510 0.098 0.000 1.024 62 N CA 1.542 54.658 53.050 0.111 0.000 0.853 62 N CB -0.295 38.337 38.487 0.242 0.000 1.008 62 N HN 0.399 nan 8.380 nan 0.000 0.424 63 I N 0.675 121.295 120.570 0.082 0.000 2.226 63 I HA -0.151 4.019 4.170 0.000 0.000 0.245 63 I C 2.183 178.270 176.117 -0.049 0.000 1.100 63 I CA 0.779 62.115 61.300 0.061 0.000 1.374 63 I CB -1.637 36.406 38.000 0.072 0.000 1.057 63 I HN 0.056 nan 8.210 nan 0.000 0.413 64 A N 0.692 123.479 122.820 -0.055 0.000 1.940 64 A HA -0.148 4.172 4.320 0.000 0.000 0.219 64 A C 2.554 180.087 177.584 -0.085 0.000 1.176 64 A CA 1.846 53.825 52.037 -0.097 0.000 0.631 64 A CB -0.938 18.028 19.000 -0.058 0.000 0.814 64 A HN 0.259 nan 8.150 nan 0.000 0.446 65 V N 0.629 120.526 119.914 -0.029 0.000 2.427 65 V HA -0.219 3.901 4.120 0.000 0.000 0.248 65 V C 2.069 178.159 176.094 -0.007 0.000 1.051 65 V CA 2.163 64.458 62.300 -0.008 0.000 1.048 65 V CB -0.749 31.090 31.823 0.026 0.000 0.666 65 V HN 0.519 nan 8.190 nan 0.000 0.456 66 D N -0.037 120.368 120.400 0.007 0.000 2.144 66 D HA -0.144 4.496 4.640 0.000 0.000 0.200 66 D C 2.197 178.484 176.300 -0.021 0.000 0.978 66 D CA 1.050 55.079 54.000 0.048 0.000 0.833 66 D CB -0.119 40.764 40.800 0.137 0.000 0.961 66 D HN 0.411 nan 8.370 nan 0.000 0.470 67 K N 0.781 121.028 120.400 -0.256 0.000 2.009 67 K HA -0.129 4.191 4.320 0.000 0.000 0.210 67 K C 2.193 178.700 176.600 -0.156 0.000 1.049 67 K CA 1.359 57.343 56.287 -0.505 0.000 0.929 67 K CB -0.127 31.952 32.500 -0.701 0.000 0.714 67 K HN 0.012 nan 8.250 nan 0.000 0.440 68 A N 1.962 124.718 122.820 -0.108 0.000 1.883 68 A HA -0.219 4.102 4.320 0.000 0.000 0.217 68 A C 1.803 179.386 177.584 -0.001 0.000 1.186 68 A CA 1.890 53.902 52.037 -0.041 0.000 0.624 68 A CB -0.638 18.342 19.000 -0.033 0.000 0.822 68 A HN 0.280 nan 8.150 nan 0.000 0.444 69 N N -0.222 118.485 118.700 0.012 0.000 2.223 69 N HA -0.141 4.599 4.740 0.000 0.000 0.185 69 N C 1.539 177.082 175.510 0.055 0.000 1.016 69 N CA 1.416 54.487 53.050 0.036 0.000 0.863 69 N CB -0.586 37.928 38.487 0.046 0.000 0.983 69 N HN 0.436 nan 8.380 nan 0.000 0.429 70 L N 1.657 122.929 121.223 0.080 0.000 2.046 70 L HA -0.128 4.212 4.340 0.000 0.000 0.208 70 L C 1.353 178.275 176.870 0.085 0.000 1.077 70 L CA 1.850 56.758 54.840 0.114 0.000 0.747 70 L CB -0.670 41.514 42.059 0.208 0.000 0.896 70 L HN -0.019 nan 8.230 nan 0.000 0.432 71 D N -0.905 119.536 120.400 0.068 0.000 2.144 71 D HA -0.140 4.500 4.640 0.000 0.000 0.199 71 D C 2.329 178.652 176.300 0.040 0.000 0.984 71 D CA 1.519 55.551 54.000 0.053 0.000 0.834 71 D CB -0.133 40.691 40.800 0.040 0.000 0.955 71 D HN 0.291 nan 8.370 nan 0.000 0.465 72 V N 1.107 121.042 119.914 0.035 0.000 2.307 72 V HA -0.226 3.894 4.120 0.000 0.000 0.245 72 V C 2.456 178.568 176.094 0.030 0.000 1.045 72 V CA 1.127 63.444 62.300 0.028 0.000 1.024 72 V CB -0.305 31.533 31.823 0.025 0.000 0.651 72 V HN 0.193 nan 8.190 nan 0.000 0.449 73 M N -0.265 119.358 119.600 0.038 0.000 2.159 73 M HA -0.169 4.311 4.480 0.000 0.000 0.263 73 M C 2.105 178.425 176.300 0.034 0.000 1.063 73 M CA 1.671 56.993 55.300 0.037 0.000 1.110 73 M CB -1.179 31.449 32.600 0.047 0.000 1.374 73 M HN 0.342 nan 8.290 nan 0.000 0.411 74 K N -0.179 120.245 120.400 0.039 0.000 2.026 74 K HA -0.204 4.116 4.320 0.000 0.000 0.208 74 K C 2.030 178.644 176.600 0.024 0.000 1.048 74 K CA 1.469 57.777 56.287 0.034 0.000 0.929 74 K CB -0.173 32.352 32.500 0.040 0.000 0.713 74 K HN 0.142 nan 8.250 nan 0.000 0.439 75 E N 1.331 121.545 120.200 0.023 0.000 2.106 75 E HA -0.162 4.188 4.350 0.000 0.000 0.192 75 E C 1.908 178.517 176.600 0.014 0.000 0.984 75 E CA 1.242 57.652 56.400 0.017 0.000 0.806 75 E CB 0.000 29.710 29.700 0.017 0.000 0.750 75 E HN 0.117 nan 8.360 nan 0.000 0.458 76 R N -0.107 120.402 120.500 0.016 0.000 2.148 76 R HA -0.077 4.263 4.340 0.000 0.000 0.227 76 R C 2.028 178.334 176.300 0.010 0.000 1.103 76 R CA 1.588 57.696 56.100 0.013 0.000 0.983 76 R CB -0.148 30.160 30.300 0.014 0.000 0.874 76 R HN 0.336 nan 8.270 nan 0.000 0.451 77 S N -0.759 114.947 115.700 0.011 0.000 2.456 77 S HA 0.043 4.513 4.470 0.000 0.000 0.224 77 S C 0.584 175.187 174.600 0.005 0.000 1.035 77 S CA 0.458 58.663 58.200 0.007 0.000 0.940 77 S CB -0.714 62.491 63.200 0.009 0.000 0.799 77 S HN 0.643 nan 8.310 nan 0.000 0.508 78 N N 0.520 119.224 118.700 0.006 0.000 2.424 78 N HA 0.117 4.858 4.740 0.000 0.000 0.295 78 N C 0.354 175.864 175.510 0.001 0.000 1.468 78 N CA 1.165 54.218 53.050 0.004 0.000 0.651 78 N CB -2.802 nan 38.487 nan 0.000 0.969 78 N HN 2.200 nan 8.380 nan 0.000 0.482 79 N N -2.746 115.954 118.700 -0.000 0.000 2.783 79 N HA 0.153 4.893 4.740 0.000 0.000 0.247 79 N C 1.821 177.330 175.510 -0.003 0.000 1.089 79 N CA 2.604 55.652 53.050 -0.004 0.000 0.690 79 N CB -2.133 nan 38.487 nan 0.000 0.991 79 N HN 2.666 nan 8.380 nan 0.000 0.552 80 T N -1.552 113.003 114.554 0.001 0.000 3.067 80 T HA 0.633 4.983 4.350 0.000 0.000 0.261 80 T C 0.627 175.329 174.700 0.003 0.000 1.110 80 T CA 1.714 63.815 62.100 0.003 0.000 1.113 80 T CB -1.282 nan 68.868 nan 0.000 0.917 80 T HN 1.760 nan 8.240 nan 0.000 0.499 81 P HA 0.503 nan 4.420 nan 0.000 0.268 81 P C -0.020 177.278 177.300 -0.002 0.000 1.189 81 P CA 1.033 64.132 63.100 -0.002 0.000 0.771 81 P CB -0.258 nan 31.700 nan 0.000 0.822 82 D N -1.455 118.947 120.400 0.003 0.000 3.948 82 D HA 0.733 5.373 4.640 0.000 0.000 0.338 82 D C 0.423 176.732 176.300 0.015 0.000 1.541 82 D CA 0.486 54.490 54.000 0.006 0.000 0.973 82 D CB 0.250 nan 40.800 nan 0.000 1.449 82 D HN 0.832 nan 8.370 nan 0.000 0.624 83 A N -0.756 122.082 122.820 0.029 0.000 2.445 83 A HA 0.785 5.106 4.320 0.000 0.000 0.270 83 A C 0.228 177.864 177.584 0.088 0.000 1.495 83 A CA 1.029 53.094 52.037 0.047 0.000 0.840 83 A CB -0.033 18.993 19.000 0.044 0.000 1.472 83 A HN 1.480 nan 8.150 nan 0.000 0.541 84 N N -3.831 114.938 118.700 0.116 0.000 3.020 84 N HA 0.472 5.213 4.740 0.000 0.000 0.248 84 N C -1.828 173.785 175.510 0.171 0.000 1.480 84 N CA -0.612 52.542 53.050 0.174 0.000 0.874 84 N CB 1.133 39.767 38.487 0.245 0.000 1.433 84 N HN 0.397 nan 8.380 nan 0.000 0.530 85 V N -0.191 119.843 119.914 0.200 0.000 2.407 85 V HA 0.812 4.932 4.120 0.000 0.000 0.291 85 V C 0.307 176.459 176.094 0.097 0.000 1.018 85 V CA -0.956 61.420 62.300 0.126 0.000 0.842 85 V CB 0.656 32.519 31.823 0.066 0.000 0.996 85 V HN 1.006 nan 8.190 nan 0.000 0.426 86 A N 8.221 131.081 122.820 0.067 0.000 2.445 86 A HA 0.652 4.973 4.320 0.000 0.000 0.242 86 A C -2.006 175.495 177.584 -0.138 0.000 1.075 86 A CA -0.881 51.143 52.037 -0.022 0.000 0.777 86 A CB 0.024 19.039 19.000 0.025 0.000 1.013 86 A HN 0.642 nan 8.150 nan 0.000 0.493 87 P HA 0.309 nan 4.420 nan 0.000 0.279 87 P C -0.740 176.431 177.300 -0.215 0.000 1.252 87 P CA -0.364 62.576 63.100 -0.268 0.000 0.811 87 P CB 0.992 32.328 31.700 -0.607 0.000 1.035 88 E N -0.037 120.040 120.200 -0.204 0.000 2.231 88 E HA 0.429 4.779 4.350 0.000 0.000 0.277 88 E C -0.804 175.643 176.600 -0.256 0.000 0.999 88 E CA -0.856 55.435 56.400 -0.181 0.000 0.827 88 E CB 1.328 30.938 29.700 -0.151 0.000 1.101 88 E HN 0.151 nan 8.360 nan 0.000 0.393 89 V N 2.521 122.321 119.914 -0.191 0.000 2.656 89 V HA 0.470 4.590 4.120 0.000 0.000 0.307 89 V C -0.257 175.787 176.094 -0.083 0.000 1.051 89 V CA -0.625 61.556 62.300 -0.198 0.000 0.893 89 V CB 2.203 33.903 31.823 -0.205 0.000 0.999 89 V HN 0.691 nan 8.190 nan 0.000 0.426 90 T N 3.135 117.670 114.554 -0.032 0.000 2.909 90 T HA 0.717 5.067 4.350 0.000 0.000 0.299 90 T C -1.132 173.637 174.700 0.114 0.000 1.073 90 T CA -0.453 61.698 62.100 0.085 0.000 0.999 90 T CB 2.105 71.079 68.868 0.178 0.000 1.098 90 T HN 0.396 nan 8.240 nan 0.000 0.477 91 V N 4.290 124.298 119.914 0.158 0.000 2.577 91 V HA 0.763 4.883 4.120 0.000 0.000 0.303 91 V C -0.678 175.541 176.094 0.208 0.000 1.042 91 V CA -0.839 61.567 62.300 0.177 0.000 0.872 91 V CB 1.381 33.332 31.823 0.212 0.000 0.998 91 V HN 0.821 nan 8.190 nan 0.000 0.423 92 L N 2.214 123.493 121.223 0.093 0.000 2.568 92 L HA 0.920 5.260 4.340 0.000 0.000 0.257 92 L C -0.131 176.670 176.870 -0.114 0.000 1.024 92 L CA -0.687 54.203 54.840 0.083 0.000 0.854 92 L CB 2.337 44.488 42.059 0.153 0.000 1.460 92 L HN 0.603 nan 8.230 nan 0.000 0.409 93 S N 0.038 115.683 115.700 -0.092 0.000 2.617 93 S HA 0.366 4.836 4.470 0.000 0.000 0.269 93 S C 0.785 175.400 174.600 0.026 0.000 1.292 93 S CA -0.222 57.907 58.200 -0.118 0.000 1.010 93 S CB 1.850 65.058 63.200 0.012 0.000 0.944 93 S HN 0.940 nan 8.310 nan 0.000 0.536 94 R N 1.181 121.702 120.500 0.034 0.000 2.073 94 R HA -0.042 4.298 4.340 0.000 0.000 0.234 94 R C 0.654 176.982 176.300 0.046 0.000 1.134 94 R CA 1.613 57.744 56.100 0.052 0.000 0.952 94 R CB -0.274 30.045 30.300 0.032 0.000 0.850 94 R HN 0.895 nan 8.270 nan 0.000 0.433 95 S N -1.216 114.513 115.700 0.048 0.000 2.697 95 S HA 0.532 5.002 4.470 0.000 0.000 0.289 95 S C -2.878 171.773 174.600 0.085 0.000 1.149 95 S CA -1.786 56.444 58.200 0.051 0.000 0.850 95 S CB 1.966 65.178 63.200 0.019 0.000 1.151 95 S HN -0.075 nan 8.310 nan 0.000 0.491 96 P HA 0.141 nan 4.420 nan 0.000 0.261 96 P C -0.961 176.425 177.300 0.143 0.000 1.173 96 P CA -0.078 63.097 63.100 0.126 0.000 0.760 96 P CB 0.161 31.917 31.700 0.093 0.000 0.783 97 V N 5.210 125.276 119.914 0.253 0.000 2.406 97 V HA 0.230 4.350 4.120 0.000 0.000 0.272 97 V C 0.377 176.619 176.094 0.246 0.000 1.043 97 V CA -0.121 62.346 62.300 0.277 0.000 0.915 97 V CB 0.558 32.738 31.823 0.595 0.000 0.988 97 V HN 0.516 nan 8.190 nan 0.000 0.466 98 N N 4.477 123.187 118.700 0.016 0.000 2.399 98 N HA 0.453 5.193 4.740 0.000 0.000 0.280 98 N C -0.502 174.878 175.510 -0.217 0.000 1.008 98 N CA -0.588 52.440 53.050 -0.036 0.000 0.894 98 N CB 2.452 40.930 38.487 -0.014 0.000 1.273 98 N HN 0.529 nan 8.380 nan 0.000 0.486 99 L N 1.093 122.137 121.223 -0.300 0.000 2.628 99 L HA -0.137 4.203 4.340 0.000 0.000 0.292 99 L C 1.688 178.439 176.870 -0.199 0.000 1.250 99 L CA 0.993 55.639 54.840 -0.324 0.000 0.892 99 L CB -0.071 41.876 42.059 -0.187 0.000 1.138 99 L HN 0.942 nan 8.230 nan 0.000 0.502 100 G N 1.922 110.600 108.800 -0.203 0.000 2.284 100 G HA2 -0.330 3.630 3.960 0.000 0.000 0.261 100 G HA3 -0.330 3.630 3.960 0.000 0.000 0.261 100 G C 0.331 175.131 174.900 -0.167 0.000 0.997 100 G CA 0.454 45.464 45.100 -0.151 0.000 0.621 100 G HN 0.706 nan 8.290 nan 0.000 0.534 101 E N 1.848 121.929 120.200 -0.199 0.000 2.081 101 E HA 0.462 4.812 4.350 0.000 0.000 0.281 101 E C -2.367 174.062 176.600 -0.285 0.000 0.986 101 E CA -2.300 53.986 56.400 -0.191 0.000 0.796 101 E CB 0.970 30.584 29.700 -0.144 0.000 1.085 101 E HN 0.151 nan 8.360 nan 0.000 0.398 102 P HA -0.047 nan 4.420 nan 0.000 0.263 102 P C -0.729 176.351 177.300 -0.366 0.000 1.175 102 P CA 0.356 63.253 63.100 -0.339 0.000 0.761 102 P CB 0.500 32.072 31.700 -0.213 0.000 0.794 103 N N 2.295 120.664 118.700 -0.552 0.000 3.387 103 N HA 0.552 5.292 4.740 0.000 0.000 0.322 103 N C -1.440 173.988 175.510 -0.136 0.000 1.588 103 N CA -0.551 52.280 53.050 -0.366 0.000 0.778 103 N CB 1.367 39.602 38.487 -0.421 0.000 1.883 103 N HN 0.120 nan 8.380 nan 0.000 0.628 104 I N 1.586 122.205 120.570 0.081 0.000 2.569 104 I HA 0.349 4.519 4.170 0.000 0.000 0.290 104 I C -0.594 175.514 176.117 -0.015 0.000 1.088 104 I CA -0.562 60.788 61.300 0.084 0.000 1.047 104 I CB 2.469 40.472 38.000 0.004 0.000 1.237 104 I HN 0.276 nan 8.210 nan 0.000 0.421 105 L N 6.394 127.421 121.223 -0.326 0.000 2.312 105 L HA 0.551 4.891 4.340 0.000 0.000 0.281 105 L C -0.506 176.314 176.870 -0.085 0.000 1.070 105 L CA -0.589 53.933 54.840 -0.530 0.000 0.805 105 L CB 1.452 42.875 42.059 -1.059 0.000 1.174 105 L HN 0.427 nan 8.230 nan 0.000 0.434 106 I N 2.389 123.013 120.570 0.089 0.000 2.378 106 I HA 0.221 4.391 4.170 0.000 0.000 0.291 106 I C -0.454 175.841 176.117 0.296 0.000 0.992 106 I CA -0.384 61.068 61.300 0.254 0.000 1.154 106 I CB 1.992 40.139 38.000 0.246 0.000 1.315 106 I HN 0.539 nan 8.210 nan 0.000 0.448 107 c N 7.716 126.485 118.600 0.282 0.000 2.251 107 c HA 0.458 5.028 4.570 0.000 0.000 0.323 107 c C -0.357 173.752 174.090 0.031 0.000 1.241 107 c CA -0.584 55.763 56.329 0.029 0.000 1.601 107 c CB -0.491 41.757 42.510 -0.436 0.000 2.251 107 c HN 0.606 nan 8.230 nan 0.000 0.488 108 F N 7.782 127.639 119.950 -0.154 0.000 2.391 108 F HA 0.660 5.187 4.527 0.000 0.000 0.359 108 F C -0.278 175.357 175.800 -0.274 0.000 1.122 108 F CA -1.360 56.463 58.000 -0.294 0.000 1.120 108 F CB 0.515 39.379 39.000 -0.227 0.000 1.142 108 F HN 0.486 nan 8.300 nan 0.000 0.483 109 I N 6.036 126.218 120.570 -0.646 0.000 2.355 109 I HA 0.288 4.459 4.170 0.000 0.000 0.288 109 I C -0.762 174.985 176.117 -0.617 0.000 0.999 109 I CA -0.469 60.469 61.300 -0.604 0.000 1.163 109 I CB 1.311 39.009 38.000 -0.502 0.000 1.316 109 I HN 0.458 nan 8.210 nan 0.000 0.454 110 D N 4.885 124.932 120.400 -0.587 0.000 2.477 110 D HA 0.379 5.019 4.640 0.000 0.000 0.234 110 D C -0.714 175.556 176.300 -0.052 0.000 1.048 110 D CA -0.653 53.105 54.000 -0.404 0.000 0.959 110 D CB 1.507 41.840 40.800 -0.778 0.000 1.408 110 D HN 0.328 nan 8.370 nan 0.000 0.496 111 K N 0.644 120.994 120.400 -0.083 0.000 3.451 111 K HA -0.189 4.131 4.320 0.000 0.000 0.273 111 K C -0.880 175.705 176.600 -0.025 0.000 0.944 111 K CA 0.697 56.920 56.287 -0.107 0.000 0.734 111 K CB -1.702 30.739 32.500 -0.099 0.000 1.437 111 K HN 0.365 nan 8.250 nan 0.000 0.454 112 F N -2.772 117.068 119.950 -0.184 0.000 2.650 112 F HA 0.838 5.365 4.527 0.000 0.000 0.320 112 F C -0.339 175.442 175.800 -0.031 0.000 1.091 112 F CA -1.226 56.650 58.000 -0.207 0.000 0.962 112 F CB 2.267 40.992 39.000 -0.458 0.000 1.363 112 F HN -0.115 nan 8.300 nan 0.000 0.482 113 S N 1.339 117.120 115.700 0.136 0.000 2.606 113 S HA 0.518 4.988 4.470 0.000 0.000 0.290 113 S C -3.204 171.563 174.600 0.279 0.000 1.103 113 S CA -0.968 57.313 58.200 0.136 0.000 0.870 113 S CB 1.648 64.900 63.200 0.086 0.000 1.077 113 S HN 0.704 nan 8.310 nan 0.000 0.448 114 P HA 0.263 nan 4.420 nan 0.000 0.271 114 P C -2.741 174.387 177.300 -0.286 0.000 1.233 114 P CA -1.131 61.880 63.100 -0.148 0.000 0.789 114 P CB -0.422 31.140 31.700 -0.230 0.000 0.951 115 P HA 0.137 nan 4.420 nan 0.000 0.231 115 P C -0.872 175.551 177.300 -1.461 0.000 1.811 115 P CA 0.036 62.254 63.100 -1.470 0.000 1.051 115 P CB -0.136 30.029 31.700 -2.558 0.000 1.951 116 V N 2.917 122.506 119.914 -0.542 0.000 2.752 116 V HA 0.497 4.617 4.120 0.000 0.000 0.302 116 V C 0.059 176.124 176.094 -0.048 0.000 1.133 116 V CA -0.842 61.260 62.300 -0.330 0.000 0.919 116 V CB 2.475 33.914 31.823 -0.640 0.000 1.026 116 V HN 0.298 nan 8.190 nan 0.000 0.429 117 V N 0.901 120.873 119.914 0.097 0.000 3.178 117 V HA 0.736 4.856 4.120 0.000 0.000 0.302 117 V C -1.345 174.711 176.094 -0.063 0.000 1.262 117 V CA -0.819 61.467 62.300 -0.025 0.000 1.030 117 V CB 2.738 34.503 31.823 -0.097 0.000 1.074 117 V HN 0.737 nan 8.190 nan 0.000 0.438 118 N N 1.040 119.664 118.700 -0.126 0.000 2.443 118 N HA 0.683 5.423 4.740 0.000 0.000 0.269 118 N C -1.183 174.201 175.510 -0.211 0.000 0.985 118 N CA -0.217 52.761 53.050 -0.120 0.000 0.921 118 N CB 2.179 40.616 38.487 -0.084 0.000 1.195 118 N HN 0.660 nan 8.380 nan 0.000 0.492 119 V N 1.772 121.518 119.914 -0.280 0.000 2.495 119 V HA 0.532 4.652 4.120 0.000 0.000 0.298 119 V C 0.020 175.917 176.094 -0.328 0.000 1.031 119 V CA -0.371 61.642 62.300 -0.478 0.000 0.871 119 V CB 1.943 33.120 31.823 -1.077 0.000 0.988 119 V HN 0.556 nan 8.190 nan 0.000 0.432 120 T N 3.436 117.804 114.554 -0.310 0.000 2.879 120 T HA 0.422 4.772 4.350 0.000 0.000 0.290 120 T C -0.963 173.654 174.700 -0.139 0.000 0.993 120 T CA -0.349 61.666 62.100 -0.142 0.000 0.975 120 T CB 0.981 69.815 68.868 -0.056 0.000 0.981 120 T HN 0.579 nan 8.240 nan 0.000 0.439 121 W N 3.127 124.429 121.300 0.004 0.000 2.351 121 W HA 0.643 5.303 4.660 0.000 0.000 0.311 121 W C -0.439 176.103 176.519 0.038 0.000 1.168 121 W CA -0.820 56.544 57.345 0.031 0.000 1.200 121 W CB 0.805 30.299 29.460 0.057 0.000 1.221 121 W HN 0.315 nan 8.180 nan 0.000 0.519 122 L N 3.959 125.399 121.223 0.361 0.000 2.362 122 L HA 0.580 4.920 4.340 0.000 0.000 0.275 122 L C -0.171 176.749 176.870 0.084 0.000 0.998 122 L CA -1.209 53.741 54.840 0.183 0.000 0.820 122 L CB 2.028 44.174 42.059 0.144 0.000 1.270 122 L HN 0.340 nan 8.230 nan 0.000 0.415 123 R N 3.495 123.932 120.500 -0.104 0.000 2.388 123 R HA 0.317 4.657 4.340 0.000 0.000 0.314 123 R C -0.510 175.473 176.300 -0.528 0.000 0.959 123 R CA -0.426 55.396 56.100 -0.463 0.000 0.851 123 R CB 0.617 30.718 30.300 -0.332 0.000 1.168 123 R HN 0.723 nan 8.270 nan 0.000 0.472 124 N N 3.253 121.358 118.700 -0.992 0.000 2.727 124 N HA -0.202 4.538 4.740 0.000 0.000 0.249 124 N C 0.538 175.828 175.510 -0.366 0.000 1.048 124 N CA 1.633 53.973 53.050 -1.184 0.000 0.714 124 N CB -1.147 36.925 38.487 -0.692 0.000 0.959 124 N HN 1.102 nan 8.380 nan 0.000 0.544 125 G N -1.439 107.292 108.800 -0.114 0.000 2.184 125 G HA2 -0.368 3.592 3.960 0.000 0.000 0.264 125 G HA3 -0.368 3.592 3.960 0.000 0.000 0.264 125 G C 0.002 174.917 174.900 0.025 0.000 0.975 125 G CA 0.663 45.812 45.100 0.082 0.000 0.642 125 G HN 0.489 nan 8.290 nan 0.000 0.536 126 R N 0.188 120.669 120.500 -0.031 0.000 2.532 126 R HA 0.530 4.870 4.340 0.000 0.000 0.295 126 R C -2.832 173.485 176.300 0.029 0.000 0.968 126 R CA -2.558 53.540 56.100 -0.003 0.000 0.916 126 R CB 0.917 31.201 30.300 -0.027 0.000 1.124 126 R HN 0.096 nan 8.270 nan 0.000 0.463 127 P HA 0.095 nan 4.420 nan 0.000 0.271 127 P C -0.501 176.852 177.300 0.087 0.000 1.220 127 P CA -0.195 62.952 63.100 0.079 0.000 0.768 127 P CB 0.595 32.332 31.700 0.063 0.000 0.848 128 V N 3.325 123.321 119.914 0.138 0.000 2.448 128 V HA 0.364 4.484 4.120 0.000 0.000 0.295 128 V C 1.129 177.311 176.094 0.147 0.000 1.025 128 V CA -0.127 62.246 62.300 0.122 0.000 0.859 128 V CB 1.395 33.290 31.823 0.121 0.000 0.988 128 V HN 0.709 nan 8.190 nan 0.000 0.431 129 T N -0.586 114.030 114.554 0.104 0.000 3.043 129 T HA 0.310 4.660 4.350 0.000 0.000 0.272 129 T C 0.244 174.995 174.700 0.084 0.000 0.990 129 T CA -0.228 61.937 62.100 0.109 0.000 0.897 129 T CB 0.429 69.350 68.868 0.089 0.000 1.111 129 T HN 0.442 nan 8.240 nan 0.000 0.529 130 E N 1.256 121.492 120.200 0.060 0.000 2.166 130 E HA 0.559 4.909 4.350 0.000 0.000 0.275 130 E C 0.725 177.339 176.600 0.024 0.000 0.941 130 E CA -0.135 56.289 56.400 0.041 0.000 0.784 130 E CB 1.325 31.042 29.700 0.029 0.000 1.115 130 E HN 0.459 nan 8.360 nan 0.000 0.399 131 G N 1.437 110.248 108.800 0.018 0.000 2.171 131 G HA2 -0.208 3.752 3.960 0.000 0.000 0.238 131 G HA3 -0.208 3.752 3.960 0.000 0.000 0.238 131 G C 0.091 174.983 174.900 -0.015 0.000 1.039 131 G CA 0.374 45.470 45.100 -0.007 0.000 0.759 131 G HN 0.516 nan 8.290 nan 0.000 0.501 132 V N -2.801 117.138 119.914 0.041 0.000 3.001 132 V HA 1.031 5.151 4.120 0.000 0.000 0.314 132 V C 0.060 176.244 176.094 0.151 0.000 1.099 132 V CA 0.109 62.472 62.300 0.105 0.000 0.989 132 V CB 2.030 33.984 31.823 0.218 0.000 1.040 132 V HN 1.820 nan 8.190 nan 0.000 0.434 133 S N 0.936 116.775 115.700 0.232 0.000 2.643 133 S HA 0.853 5.323 4.470 0.000 0.000 0.270 133 S C -1.094 173.615 174.600 0.182 0.000 1.166 133 S CA -0.262 58.051 58.200 0.188 0.000 0.815 133 S CB 2.077 65.368 63.200 0.150 0.000 1.139 133 S HN 1.650 nan 8.310 nan 0.000 0.472 134 E N -0.640 119.592 120.200 0.053 0.000 2.437 134 E HA 0.618 4.968 4.350 0.000 0.000 0.280 134 E C -1.074 175.498 176.600 -0.047 0.000 1.044 134 E CA -1.060 55.227 56.400 -0.187 0.000 0.826 134 E CB 1.250 30.508 29.700 -0.738 0.000 1.358 134 E HN 0.837 nan 8.360 nan 0.000 0.459 135 T N -1.765 112.747 114.554 -0.070 0.000 2.937 135 T HA 0.658 5.008 4.350 0.000 0.000 0.283 135 T C 0.787 175.391 174.700 -0.160 0.000 1.012 135 T CA -0.186 61.914 62.100 0.001 0.000 0.997 135 T CB 1.159 70.123 68.868 0.159 0.000 1.136 135 T HN 0.720 nan 8.240 nan 0.000 0.551 136 V N -1.675 118.132 119.914 -0.177 0.000 3.610 136 V HA 0.589 4.709 4.120 0.000 0.000 0.285 136 V C -0.052 175.935 176.094 -0.179 0.000 1.012 136 V CA -1.269 60.880 62.300 -0.251 0.000 0.975 136 V CB -0.439 31.193 31.823 -0.318 0.000 1.247 136 V HN 0.746 nan 8.190 nan 0.000 0.424 137 F N 1.722 121.724 119.950 0.086 0.000 2.466 137 F HA 0.486 5.013 4.527 0.000 0.000 0.363 137 F C 0.383 176.341 175.800 0.263 0.000 1.109 137 F CA 0.011 58.107 58.000 0.160 0.000 1.161 137 F CB -0.148 38.865 39.000 0.021 0.000 1.117 137 F HN 0.242 nan 8.300 nan 0.000 0.539 138 L N 6.366 127.806 121.223 0.362 0.000 2.357 138 L HA 0.450 4.790 4.340 0.000 0.000 0.273 138 L C -2.054 174.952 176.870 0.226 0.000 1.080 138 L CA -2.181 52.828 54.840 0.282 0.000 0.803 138 L CB 0.934 43.154 42.059 0.268 0.000 1.174 138 L HN 0.330 nan 8.230 nan 0.000 0.443 139 P HA 0.302 nan 4.420 nan 0.000 0.277 139 P C -0.985 176.255 177.300 -0.100 0.000 1.240 139 P CA -0.414 62.631 63.100 -0.093 0.000 0.798 139 P CB 1.509 33.157 31.700 -0.086 0.000 0.979 140 R N 0.561 120.940 120.500 -0.202 0.000 3.006 140 R HA 0.279 4.620 4.340 0.000 0.000 0.235 140 R C 1.054 177.276 176.300 -0.131 0.000 1.362 140 R CA -0.706 55.310 56.100 -0.140 0.000 1.067 140 R CB 0.387 30.574 30.300 -0.189 0.000 1.396 140 R HN 0.304 nan 8.270 nan 0.000 0.504 141 D N 0.444 120.789 120.400 -0.091 0.000 2.269 141 D HA -0.093 4.547 4.640 0.000 0.000 0.208 141 D C 0.255 176.509 176.300 -0.077 0.000 0.963 141 D CA 1.340 55.297 54.000 -0.072 0.000 0.864 141 D CB -0.037 40.737 40.800 -0.045 0.000 0.936 141 D HN 0.445 nan 8.370 nan 0.000 0.505 142 D N -1.250 119.087 120.400 -0.104 0.000 2.466 142 D HA 0.018 4.659 4.640 0.000 0.000 0.271 142 D C 1.096 177.323 176.300 -0.122 0.000 1.193 142 D CA -0.262 53.703 54.000 -0.059 0.000 1.103 142 D CB -0.661 40.128 40.800 -0.017 0.000 1.184 142 D HN 0.255 nan 8.370 nan 0.000 0.593 143 H N -1.896 117.053 119.070 -0.201 0.000 2.529 143 H HA 0.448 5.004 4.556 0.000 0.000 0.277 143 H C 0.191 175.285 175.328 -0.390 0.000 1.004 143 H CA -0.550 55.344 56.048 -0.258 0.000 1.167 143 H CB -0.282 29.387 29.762 -0.155 0.000 1.445 143 H HN 0.002 nan 8.280 nan 0.000 0.554 144 L N 0.155 120.907 121.223 -0.785 0.000 2.376 144 L HA 0.410 4.750 4.340 0.000 0.000 0.267 144 L C -0.631 175.741 176.870 -0.829 0.000 1.035 144 L CA -1.225 53.181 54.840 -0.723 0.000 0.800 144 L CB 0.967 42.682 42.059 -0.573 0.000 1.290 144 L HN 0.091 nan 8.230 nan 0.000 0.462 145 F N -0.514 119.058 119.950 -0.628 0.000 2.575 145 F HA 0.686 5.213 4.527 0.000 0.000 0.330 145 F C 0.082 175.505 175.800 -0.627 0.000 1.056 145 F CA -0.730 56.904 58.000 -0.611 0.000 0.964 145 F CB 1.544 40.112 39.000 -0.720 0.000 1.258 145 F HN 0.352 nan 8.300 nan 0.000 0.484 146 R N 0.836 121.312 120.500 -0.040 0.000 2.836 146 R HA 0.839 5.179 4.340 0.000 0.000 0.269 146 R C -1.780 174.629 176.300 0.183 0.000 1.010 146 R CA -1.175 54.961 56.100 0.061 0.000 0.930 146 R CB 2.746 33.062 30.300 0.027 0.000 1.218 146 R HN 0.683 nan 8.270 nan 0.000 0.473 147 K N 1.200 121.634 120.400 0.057 0.000 2.568 147 K HA 0.424 4.744 4.320 0.000 0.000 0.273 147 K C -1.923 174.623 176.600 -0.090 0.000 0.951 147 K CA -0.692 55.627 56.287 0.053 0.000 0.854 147 K CB 1.866 34.384 32.500 0.030 0.000 1.424 147 K HN 0.458 nan 8.250 nan 0.000 0.427 148 F N 2.048 122.009 119.950 0.019 0.000 2.520 148 F HA 0.454 4.981 4.527 0.000 0.000 0.322 148 F C 0.149 175.738 175.800 -0.353 0.000 1.103 148 F CA -0.578 57.347 58.000 -0.124 0.000 0.926 148 F CB 1.701 40.564 39.000 -0.228 0.000 1.154 148 F HN 0.316 nan 8.300 nan 0.000 0.453 149 H N 2.064 120.995 119.070 -0.232 0.000 2.569 149 H HA 0.450 5.006 4.556 0.000 0.000 0.357 149 H C -1.461 173.854 175.328 -0.023 0.000 1.153 149 H CA -0.729 55.261 56.048 -0.097 0.000 1.193 149 H CB 2.401 32.105 29.762 -0.096 0.000 1.602 149 H HN 0.543 nan 8.280 nan 0.000 0.523 150 Y N 1.281 121.908 120.300 0.545 0.000 2.477 150 Y HA 0.331 4.881 4.550 0.000 0.000 0.347 150 Y C -0.676 175.207 175.900 -0.028 0.000 0.981 150 Y CA -0.932 57.344 58.100 0.294 0.000 1.033 150 Y CB 2.018 40.540 38.460 0.104 0.000 1.245 150 Y HN 0.349 nan 8.280 nan 0.000 0.455 151 L N 2.095 123.077 121.223 -0.402 0.000 2.409 151 L HA 0.659 4.999 4.340 0.000 0.000 0.272 151 L C -0.605 176.025 176.870 -0.400 0.000 0.980 151 L CA -0.125 54.232 54.840 -0.803 0.000 0.826 151 L CB 1.964 42.860 42.059 -1.939 0.000 1.268 151 L HN 0.636 nan 8.230 nan 0.000 0.407 152 T N 5.552 119.989 114.554 -0.196 0.000 2.897 152 T HA 0.633 4.983 4.350 0.000 0.000 0.294 152 T C -0.706 174.019 174.700 0.042 0.000 1.004 152 T CA 0.317 62.382 62.100 -0.059 0.000 1.106 152 T CB 0.311 69.141 68.868 -0.063 0.000 0.949 152 T HN 0.490 nan 8.240 nan 0.000 0.520 153 F N 0.805 120.605 119.950 -0.250 0.000 2.713 153 F HA 0.659 5.186 4.527 0.000 0.000 0.311 153 F C -2.340 173.375 175.800 -0.142 0.000 1.141 153 F CA -1.795 56.084 58.000 -0.201 0.000 0.939 153 F CB 0.861 39.635 39.000 -0.376 0.000 1.325 153 F HN 0.316 nan 8.300 nan 0.000 0.453 154 L N 3.337 124.474 121.223 -0.143 0.000 2.262 154 L HA 0.495 4.835 4.340 0.000 0.000 0.288 154 L C -2.402 174.359 176.870 -0.182 0.000 1.035 154 L CA -1.817 52.870 54.840 -0.255 0.000 0.820 154 L CB 1.451 43.459 42.059 -0.085 0.000 1.204 154 L HN 0.420 nan 8.230 nan 0.000 0.424 155 P HA 0.049 nan 4.420 nan 0.000 0.265 155 P C -0.652 176.567 177.300 -0.136 0.000 1.193 155 P CA 0.174 63.134 63.100 -0.234 0.000 0.765 155 P CB 0.952 32.348 31.700 -0.506 0.000 0.823 156 S N 0.721 116.438 115.700 0.028 0.000 2.537 156 S HA 0.344 4.814 4.470 0.000 0.000 0.271 156 S C 0.923 175.660 174.600 0.228 0.000 1.148 156 S CA -0.103 58.141 58.200 0.073 0.000 0.868 156 S CB 0.580 63.852 63.200 0.120 0.000 1.115 156 S HN 0.472 nan 8.310 nan 0.000 0.461 157 T N -0.169 114.524 114.554 0.231 0.000 3.035 157 T HA 0.008 4.358 4.350 0.000 0.000 0.268 157 T C 0.808 175.643 174.700 0.226 0.000 1.109 157 T CA 1.404 63.687 62.100 0.305 0.000 1.119 157 T CB -0.449 68.561 68.868 0.236 0.000 0.900 157 T HN 0.724 nan 8.240 nan 0.000 0.503 158 D N 0.183 120.695 120.400 0.186 0.000 2.407 158 D HA 0.088 4.728 4.640 0.000 0.000 0.208 158 D C -0.209 176.199 176.300 0.180 0.000 1.083 158 D CA -0.290 53.809 54.000 0.166 0.000 0.844 158 D CB 0.054 40.924 40.800 0.116 0.000 0.967 158 D HN 0.328 nan 8.370 nan 0.000 0.506 159 D N 0.776 121.286 120.400 0.183 0.000 2.332 159 D HA 0.432 5.072 4.640 0.000 0.000 0.252 159 D C -0.054 176.353 176.300 0.178 0.000 1.050 159 D CA -0.348 53.686 54.000 0.057 0.000 0.970 159 D CB 1.422 42.220 40.800 -0.004 0.000 1.141 159 D HN 0.115 nan 8.370 nan 0.000 0.485 160 F N -1.089 118.808 119.950 -0.088 0.000 2.613 160 F HA 0.639 5.166 4.527 0.000 0.000 0.310 160 F C -1.707 173.899 175.800 -0.322 0.000 1.085 160 F CA -1.143 56.836 58.000 -0.036 0.000 0.945 160 F CB 0.837 39.884 39.000 0.078 0.000 1.298 160 F HN 0.122 nan 8.300 nan 0.000 0.455 161 Y N -0.073 120.329 120.300 0.169 0.000 2.602 161 Y HA 0.677 5.227 4.550 0.000 0.000 0.342 161 Y C -0.788 175.201 175.900 0.149 0.000 1.029 161 Y CA -1.029 57.154 58.100 0.138 0.000 1.080 161 Y CB 1.903 40.435 38.460 0.120 0.000 1.284 161 Y HN 0.590 nan 8.280 nan 0.000 0.485 162 D N 0.067 120.699 120.400 0.386 0.000 2.837 162 D HA 0.225 4.865 4.640 0.000 0.000 0.220 162 D C -1.663 174.767 176.300 0.216 0.000 1.236 162 D CA -0.308 53.868 54.000 0.293 0.000 0.838 162 D CB 2.746 43.713 40.800 0.277 0.000 1.647 162 D HN 0.560 nan 8.370 nan 0.000 0.486 163 c N 2.001 120.606 118.600 0.008 0.000 2.264 163 c HA 0.393 4.963 4.570 0.000 0.000 0.324 163 c C 0.019 173.958 174.090 -0.251 0.000 1.267 163 c CA -0.346 55.769 56.329 -0.357 0.000 1.618 163 c CB -0.121 42.050 42.510 -0.564 0.000 2.278 163 c HN 0.512 nan 8.230 nan 0.000 0.499 164 E N 4.198 124.241 120.200 -0.262 0.000 2.109 164 E HA 0.564 4.914 4.350 0.000 0.000 0.278 164 E C -1.231 175.213 176.600 -0.261 0.000 0.954 164 E CA -0.267 56.022 56.400 -0.186 0.000 0.779 164 E CB 1.406 31.046 29.700 -0.100 0.000 1.093 164 E HN 0.638 nan 8.360 nan 0.000 0.401 165 V N 4.318 124.091 119.914 -0.235 0.000 2.487 165 V HA 0.256 4.376 4.120 0.000 0.000 0.298 165 V C -0.494 175.499 176.094 -0.169 0.000 1.028 165 V CA -0.807 61.335 62.300 -0.263 0.000 0.860 165 V CB 1.866 33.491 31.823 -0.330 0.000 0.991 165 V HN 0.652 nan 8.190 nan 0.000 0.427 166 D N 2.369 122.683 120.400 -0.143 0.000 2.375 166 D HA 0.570 5.210 4.640 0.000 0.000 0.247 166 D C -1.148 175.126 176.300 -0.042 0.000 1.061 166 D CA -0.177 53.782 54.000 -0.069 0.000 0.834 166 D CB 1.617 42.386 40.800 -0.051 0.000 1.247 166 D HN 0.741 nan 8.370 nan 0.000 0.489 167 H N 2.158 121.163 119.070 -0.108 0.000 2.996 167 H HA 0.219 4.775 4.556 0.000 0.000 0.368 167 H C 0.108 175.478 175.328 0.071 0.000 1.185 167 H CA -0.683 55.294 56.048 -0.118 0.000 1.160 167 H CB 0.673 30.332 29.762 -0.171 0.000 1.820 167 H HN 0.260 nan 8.280 nan 0.000 0.547 168 W N 2.468 123.444 121.300 -0.541 0.000 2.341 168 W HA -0.041 4.619 4.660 0.000 0.000 0.283 168 W C 1.917 178.377 176.519 -0.099 0.000 1.215 168 W CA 1.774 58.949 57.345 -0.283 0.000 1.211 168 W CB -0.995 28.278 29.460 -0.312 0.000 1.131 168 W HN 0.803 nan 8.180 nan 0.000 0.552 169 G N -0.428 108.554 108.800 0.304 0.000 2.920 169 G HA2 0.166 4.126 3.960 0.000 0.000 0.208 169 G HA3 0.166 4.126 3.960 0.000 0.000 0.208 169 G C 0.372 175.379 174.900 0.179 0.000 1.159 169 G CA -0.203 45.069 45.100 0.286 0.000 0.784 169 G HN -0.008 nan 8.290 nan 0.000 0.535 170 L N 0.303 121.621 121.223 0.158 0.000 2.322 170 L HA 0.362 4.703 4.340 0.000 0.000 0.279 170 L C 1.126 178.028 176.870 0.054 0.000 1.036 170 L CA -0.965 53.923 54.840 0.080 0.000 0.807 170 L CB 1.716 43.809 42.059 0.057 0.000 1.226 170 L HN -0.017 nan 8.230 nan 0.000 0.433 171 E N 2.220 122.438 120.200 0.029 0.000 2.007 171 E HA -0.143 4.207 4.350 0.000 0.000 0.194 171 E C 0.038 176.646 176.600 0.014 0.000 0.999 171 E CA 1.405 57.815 56.400 0.016 0.000 0.811 171 E CB 0.082 29.786 29.700 0.007 0.000 0.762 171 E HN 0.745 nan 8.360 nan 0.000 0.450 172 E N 0.983 121.188 120.200 0.008 0.000 2.320 172 E HA 0.424 4.774 4.350 0.000 0.000 0.264 172 E C -2.600 173.999 176.600 -0.002 0.000 0.923 172 E CA -2.456 53.946 56.400 0.003 0.000 0.796 172 E CB 1.233 30.932 29.700 -0.002 0.000 1.262 172 E HN -0.169 nan 8.360 nan 0.000 0.428 173 P HA -0.040 nan 4.420 nan 0.000 0.265 173 P C -0.773 176.506 177.300 -0.035 0.000 1.193 173 P CA -0.297 62.788 63.100 -0.026 0.000 0.765 173 P CB 0.507 32.191 31.700 -0.028 0.000 0.823 174 L N 4.158 125.346 121.223 -0.059 0.000 2.312 174 L HA 0.385 4.725 4.340 0.000 0.000 0.281 174 L C 0.316 177.145 176.870 -0.069 0.000 1.070 174 L CA -0.151 54.651 54.840 -0.063 0.000 0.805 174 L CB 0.357 42.364 42.059 -0.086 0.000 1.174 174 L HN 0.335 nan 8.230 nan 0.000 0.434 175 R N 4.028 124.508 120.500 -0.035 0.000 2.435 175 R HA 0.412 4.752 4.340 0.000 0.000 0.308 175 R C -1.113 175.206 176.300 0.032 0.000 0.975 175 R CA -0.875 55.222 56.100 -0.005 0.000 0.867 175 R CB 1.146 31.466 30.300 0.033 0.000 1.171 175 R HN 0.449 nan 8.270 nan 0.000 0.470 176 K N 2.591 123.011 120.400 0.032 0.000 2.235 176 K HA 0.243 4.563 4.320 0.000 0.000 0.266 176 K C -0.422 176.301 176.600 0.205 0.000 0.980 176 K CA -0.550 55.794 56.287 0.094 0.000 0.849 176 K CB 1.373 33.902 32.500 0.049 0.000 1.098 176 K HN 0.540 nan 8.250 nan 0.000 0.445 177 H N 1.332 120.484 119.070 0.137 0.000 2.482 177 H HA 0.288 4.844 4.556 0.000 0.000 0.344 177 H C -1.059 174.455 175.328 0.309 0.000 1.151 177 H CA -0.217 55.956 56.048 0.207 0.000 1.300 177 H CB 1.096 30.921 29.762 0.104 0.000 1.494 177 H HN 0.624 nan 8.280 nan 0.000 0.542 178 W N 3.550 124.703 121.300 -0.245 0.000 3.439 178 W HA 0.293 4.953 4.660 0.000 0.000 0.323 178 W C -1.618 174.888 176.519 -0.021 0.000 1.174 178 W CA -0.365 56.958 57.345 -0.036 0.000 1.224 178 W CB 1.300 30.771 29.460 0.019 0.000 1.348 178 W HN 0.601 nan 8.180 nan 0.000 0.498 179 E N 3.945 123.665 120.200 -0.800 0.000 2.356 179 E HA 0.320 4.670 4.350 0.000 0.000 0.275 179 E C -1.563 174.340 176.600 -1.162 0.000 0.904 179 E CA -1.213 54.854 56.400 -0.554 0.000 0.757 179 E CB 2.453 32.068 29.700 -0.143 0.000 1.232 179 E HN 0.302 nan 8.360 nan 0.000 0.442 180 F N 2.120 121.656 119.950 -0.691 0.000 2.429 180 F HA 0.277 4.804 4.527 0.000 0.000 0.348 180 F C -0.350 175.334 175.800 -0.194 0.000 1.109 180 F CA 0.132 57.888 58.000 -0.406 0.000 1.232 180 F CB 0.637 39.711 39.000 0.124 0.000 1.157 180 F HN 0.310 nan 8.300 nan 0.000 0.564 181 E N 4.555 123.981 120.200 -1.291 0.000 2.290 181 E HA 0.191 4.541 4.350 0.000 0.000 0.274 181 E C -0.980 174.975 176.600 -1.075 0.000 0.889 181 E CA -0.833 55.004 56.400 -0.938 0.000 0.760 181 E CB 2.129 31.553 29.700 -0.460 0.000 1.206 181 E HN 0.659 nan 8.360 nan 0.000 0.419 182 E N 0.000 119.780 120.200 -0.700 0.000 2.725 182 E HA 0.000 4.350 4.350 0.000 0.000 0.291 182 E CA 0.000 56.231 56.400 -0.282 0.000 0.976 182 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440