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 3b77_1_D DATA FIRST_RESID 14 DATA SEQUENCE DIGQVIHPDD FDKAAADDYV LHEDGEKIYF LIKSKTDEYC FTNLALVHLD DATA SEQUENCE GXXXXXSKRV LYRYPYAHYP IRHVXFETAG TVDLDVEIKF EIGGKHYSID DATA SEQUENCE VDKKQLEHVK DLYKALLAIA EKQYEGQKXL EFANSSLNHS VTILGGLRXG DATA SEQUENCE DXNVPQTFKD LSQESFDWLQ GHYYKWNQKD FGSFYEKYIN 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.363 176.300 0.105 0.000 2.045 14 D CA 0.000 54.053 54.000 0.089 0.000 0.868 14 D CB 0.000 40.852 40.800 0.088 0.000 0.688 15 I N 1.188 121.810 120.570 0.086 0.000 2.691 15 I HA 0.627 4.797 4.170 0.001 0.000 0.288 15 I C 1.286 177.474 176.117 0.118 0.000 1.143 15 I CA 0.564 61.919 61.300 0.092 0.000 1.364 15 I CB -0.066 37.977 38.000 0.072 0.000 1.435 15 I HN 1.207 nan 8.210 nan 0.000 0.551 16 G N 4.455 113.346 108.800 0.152 0.000 2.599 16 G HA2 0.553 4.513 3.960 0.001 0.000 0.264 16 G HA3 0.553 4.513 3.960 0.001 0.000 0.264 16 G C -0.151 174.853 174.900 0.172 0.000 1.200 16 G CA -0.222 44.991 45.100 0.188 0.000 0.896 16 G HN 0.825 nan 8.290 nan 0.000 0.536 17 Q N -0.398 119.507 119.800 0.175 0.000 2.337 17 Q HA 0.329 4.670 4.340 0.001 0.000 0.270 17 Q C -0.624 175.464 176.000 0.147 0.000 1.043 17 Q CA -0.742 55.147 55.803 0.143 0.000 0.794 17 Q CB 2.281 31.084 28.738 0.109 0.000 1.281 17 Q HN 0.278 nan 8.270 nan 0.000 0.446 18 V N 4.152 124.135 119.914 0.114 0.000 2.479 18 V HA 0.092 4.213 4.120 0.001 0.000 0.281 18 V C 0.573 176.643 176.094 -0.040 0.000 1.031 18 V CA -0.142 62.167 62.300 0.017 0.000 1.038 18 V CB 0.119 31.903 31.823 -0.066 0.000 0.981 18 V HN 0.545 nan 8.190 nan 0.000 0.478 19 I N 4.283 124.859 120.570 0.009 0.000 2.532 19 I HA 0.246 4.417 4.170 0.001 0.000 0.292 19 I C 0.584 176.675 176.117 -0.043 0.000 1.014 19 I CA -0.229 61.106 61.300 0.058 0.000 1.340 19 I CB 0.489 38.606 38.000 0.194 0.000 1.422 19 I HN 0.623 nan 8.210 nan 0.000 0.528 20 H N 6.937 125.884 119.070 -0.205 0.000 2.652 20 H HA 0.133 4.689 4.556 0.001 0.000 0.349 20 H C -1.717 173.163 175.328 -0.746 0.000 1.099 20 H CA -1.287 54.545 56.048 -0.360 0.000 1.417 20 H CB 1.865 31.481 29.762 -0.244 0.000 1.457 20 H HN 0.242 nan 8.280 nan 0.000 0.568 21 P HA -0.201 nan 4.420 nan 0.000 0.218 21 P C 0.760 177.501 177.300 -0.931 0.000 1.154 21 P CA 1.600 63.657 63.100 -1.738 0.000 0.872 21 P CB 0.282 31.423 31.700 -0.932 0.000 0.790 22 D N -1.088 119.121 120.400 -0.318 0.000 2.221 22 D HA -0.124 4.517 4.640 0.001 0.000 0.204 22 D C 0.908 177.155 176.300 -0.088 0.000 0.982 22 D CA 1.127 55.077 54.000 -0.084 0.000 0.857 22 D CB -0.632 40.213 40.800 0.075 0.000 0.934 22 D HN 0.274 nan 8.370 nan 0.000 0.475 23 D N -0.802 119.527 120.400 -0.118 0.000 2.368 23 D HA 0.027 4.668 4.640 0.001 0.000 0.218 23 D C 1.183 177.548 176.300 0.109 0.000 1.112 23 D CA -0.160 53.834 54.000 -0.009 0.000 0.834 23 D CB 0.089 40.899 40.800 0.016 0.000 0.953 23 D HN 0.110 nan 8.370 nan 0.000 0.505 24 F N 2.236 122.190 119.950 0.006 0.000 2.113 24 F HA -0.123 4.405 4.527 0.001 0.000 0.297 24 F C 2.119 177.931 175.800 0.020 0.000 1.103 24 F CA 0.900 58.904 58.000 0.007 0.000 1.248 24 F CB -1.013 37.981 39.000 -0.009 0.000 0.999 24 F HN 0.045 nan 8.300 nan 0.000 0.475 25 D N 0.030 120.550 120.400 0.200 0.000 2.265 25 D HA -0.201 4.440 4.640 0.001 0.000 0.208 25 D C 1.421 177.762 176.300 0.069 0.000 0.977 25 D CA 1.240 55.298 54.000 0.098 0.000 0.871 25 D CB -0.858 39.962 40.800 0.034 0.000 0.925 25 D HN 0.256 nan 8.370 nan 0.000 0.485 26 K N -0.085 120.363 120.400 0.079 0.000 2.459 26 K HA 0.269 4.589 4.320 0.001 0.000 0.193 26 K C 0.687 177.331 176.600 0.073 0.000 1.030 26 K CA 0.363 56.685 56.287 0.059 0.000 1.026 26 K CB 0.313 32.842 32.500 0.049 0.000 0.809 26 K HN 0.196 nan 8.250 nan 0.000 0.504 27 A N 0.879 123.761 122.820 0.104 0.000 2.354 27 A HA 0.458 4.779 4.320 0.001 0.000 0.269 27 A C 1.299 178.935 177.584 0.087 0.000 1.109 27 A CA 0.100 52.199 52.037 0.104 0.000 0.800 27 A CB 0.675 19.754 19.000 0.131 0.000 1.045 27 A HN 0.222 nan 8.150 nan 0.000 0.489 28 A N 2.168 125.042 122.820 0.090 0.000 1.940 28 A HA 0.069 4.390 4.320 0.001 0.000 0.219 28 A C 2.302 179.997 177.584 0.185 0.000 1.176 28 A CA 2.405 54.512 52.037 0.117 0.000 0.631 28 A CB -0.966 18.105 19.000 0.119 0.000 0.814 28 A HN 1.736 nan 8.150 nan 0.000 0.446 29 A N -0.374 122.545 122.820 0.164 0.000 2.019 29 A HA -0.186 4.134 4.320 0.001 0.000 0.219 29 A C 1.748 179.419 177.584 0.145 0.000 1.164 29 A CA 2.031 54.184 52.037 0.194 0.000 0.644 29 A CB -0.687 18.362 19.000 0.082 0.000 0.805 29 A HN 0.568 nan 8.150 nan 0.000 0.449 30 D N -0.131 120.322 120.400 0.088 0.000 2.218 30 D HA -0.142 4.499 4.640 0.001 0.000 0.204 30 D C 1.286 177.633 176.300 0.079 0.000 0.976 30 D CA 1.259 55.322 54.000 0.104 0.000 0.853 30 D CB -0.086 40.794 40.800 0.133 0.000 0.939 30 D HN 0.398 nan 8.370 nan 0.000 0.481 31 D N -0.806 119.527 120.400 -0.112 0.000 2.178 31 D HA -0.160 4.481 4.640 0.001 0.000 0.201 31 D C 0.881 176.872 176.300 -0.515 0.000 0.980 31 D CA 0.891 54.663 54.000 -0.380 0.000 0.842 31 D CB -0.037 40.348 40.800 -0.693 0.000 0.948 31 D HN 0.482 nan 8.370 nan 0.000 0.472 32 Y N 0.029 120.317 120.300 -0.020 0.000 2.468 32 Y HA 0.181 4.732 4.550 0.001 0.000 0.268 32 Y C 0.694 176.526 175.900 -0.112 0.000 1.177 32 Y CA -0.325 57.737 58.100 -0.062 0.000 1.265 32 Y CB 0.301 38.716 38.460 -0.076 0.000 1.103 32 Y HN -0.311 nan 8.280 nan 0.000 0.522 33 V N 2.417 122.270 119.914 -0.101 0.000 2.583 33 V HA 0.037 4.158 4.120 0.001 0.000 0.287 33 V C 0.466 176.326 176.094 -0.391 0.000 1.051 33 V CA -0.705 61.424 62.300 -0.284 0.000 1.010 33 V CB 1.293 32.842 31.823 -0.457 0.000 0.988 33 V HN 0.203 nan 8.190 nan 0.000 0.478 34 L N 5.842 126.913 121.223 -0.252 0.000 2.384 34 L HA 0.223 4.563 4.340 0.001 0.000 0.258 34 L C 1.478 178.256 176.870 -0.153 0.000 1.266 34 L CA -0.299 54.453 54.840 -0.146 0.000 1.162 34 L CB -0.707 41.317 42.059 -0.058 0.000 1.375 34 L HN 0.760 nan 8.230 nan 0.000 0.420 35 H N 0.971 120.040 119.070 -0.002 0.000 2.421 35 H HA -0.150 4.407 4.556 0.001 0.000 0.298 35 H C 1.495 176.825 175.328 0.003 0.000 1.087 35 H CA 1.408 57.456 56.048 -0.000 0.000 1.330 35 H CB 0.222 29.979 29.762 -0.010 0.000 1.388 35 H HN 0.540 nan 8.280 nan 0.000 0.526 36 E N 0.682 120.947 120.200 0.109 0.000 2.160 36 E HA -0.136 4.214 4.350 0.001 0.000 0.195 36 E C 0.724 177.349 176.600 0.041 0.000 0.991 36 E CA 1.379 57.817 56.400 0.062 0.000 0.810 36 E CB -0.073 29.652 29.700 0.042 0.000 0.742 36 E HN 0.560 nan 8.360 nan 0.000 0.466 37 D N -1.286 119.132 120.400 0.029 0.000 2.427 37 D HA 0.252 4.892 4.640 0.001 0.000 0.224 37 D C 0.521 176.840 176.300 0.031 0.000 1.157 37 D CA 0.505 54.518 54.000 0.022 0.000 0.828 37 D CB 0.670 41.478 40.800 0.013 0.000 0.974 37 D HN 0.191 nan 8.370 nan 0.000 0.498 38 G N 1.233 110.061 108.800 0.046 0.000 2.153 38 G HA2 -0.365 3.596 3.960 0.001 0.000 0.252 38 G HA3 -0.365 3.596 3.960 0.001 0.000 0.252 38 G C 0.166 175.105 174.900 0.066 0.000 0.994 38 G CA -0.002 45.135 45.100 0.061 0.000 0.698 38 G HN 0.454 nan 8.290 nan 0.000 0.521 39 E N 0.248 120.465 120.200 0.028 0.000 2.384 39 E HA 0.436 4.786 4.350 0.001 0.000 0.266 39 E C 0.286 176.892 176.600 0.010 0.000 1.012 39 E CA -0.026 56.382 56.400 0.014 0.000 0.901 39 E CB 0.309 29.973 29.700 -0.061 0.000 0.967 39 E HN 0.370 nan 8.360 nan 0.000 0.435 40 K N 5.164 125.603 120.400 0.065 0.000 2.443 40 K HA 0.320 4.640 4.320 0.001 0.000 0.252 40 K C -0.945 175.617 176.600 -0.063 0.000 0.933 40 K CA -0.651 55.637 56.287 0.001 0.000 0.792 40 K CB 0.969 33.460 32.500 -0.015 0.000 1.185 40 K HN 0.486 nan 8.250 nan 0.000 0.425 41 I N 5.082 125.551 120.570 -0.169 0.000 2.496 41 I HA 0.057 4.228 4.170 0.001 0.000 0.285 41 I C -0.026 175.864 176.117 -0.378 0.000 1.080 41 I CA -0.051 61.069 61.300 -0.300 0.000 1.404 41 I CB 0.521 38.139 38.000 -0.636 0.000 1.403 41 I HN 0.799 nan 8.210 nan 0.000 0.539 42 Y N 4.906 125.102 120.300 -0.173 0.000 2.483 42 Y HA 0.323 4.873 4.550 0.001 0.000 0.258 42 Y C 0.040 176.006 175.900 0.110 0.000 1.083 42 Y CA -0.059 58.020 58.100 -0.035 0.000 1.283 42 Y CB 0.810 39.127 38.460 -0.239 0.000 1.178 42 Y HN 0.404 nan 8.280 nan 0.000 0.515 43 F N 0.317 120.231 119.950 -0.060 0.000 2.639 43 F HA 0.510 5.038 4.527 0.001 0.000 0.320 43 F C -2.116 173.751 175.800 0.112 0.000 1.128 43 F CA -1.321 56.727 58.000 0.078 0.000 1.037 43 F CB 1.460 40.480 39.000 0.033 0.000 1.288 43 F HN -0.351 nan 8.300 nan 0.000 0.463 44 L N 6.787 128.055 121.223 0.075 0.000 2.438 44 L HA 0.685 5.026 4.340 0.001 0.000 0.270 44 L C -1.635 175.391 176.870 0.260 0.000 0.972 44 L CA -0.517 54.431 54.840 0.180 0.000 0.831 44 L CB 1.714 43.775 42.059 0.003 0.000 1.273 44 L HN 0.491 nan 8.230 nan 0.000 0.405 45 I N 4.852 125.677 120.570 0.426 0.000 2.382 45 I HA 0.411 4.581 4.170 0.001 0.000 0.286 45 I C -0.349 176.006 176.117 0.397 0.000 1.002 45 I CA -0.609 60.947 61.300 0.426 0.000 1.135 45 I CB 1.563 39.892 38.000 0.550 0.000 1.288 45 I HN 0.541 nan 8.210 nan 0.000 0.448 46 K N 5.117 125.681 120.400 0.274 0.000 2.182 46 K HA 0.605 4.925 4.320 0.001 0.000 0.262 46 K C -0.377 176.350 176.600 0.212 0.000 0.957 46 K CA -0.312 56.103 56.287 0.215 0.000 0.842 46 K CB 1.684 34.275 32.500 0.152 0.000 1.099 46 K HN 0.711 nan 8.250 nan 0.000 0.438 47 S N 1.837 117.654 115.700 0.196 0.000 2.709 47 S HA 0.423 4.894 4.470 0.001 0.000 0.302 47 S C 1.080 175.749 174.600 0.115 0.000 1.127 47 S CA -0.190 58.114 58.200 0.173 0.000 0.905 47 S CB 1.479 64.818 63.200 0.232 0.000 1.151 47 S HN 0.644 nan 8.310 nan 0.000 0.510 48 K N 0.100 120.558 120.400 0.097 0.000 2.103 48 K HA -0.038 4.282 4.320 0.001 0.000 0.207 48 K C 2.057 178.691 176.600 0.056 0.000 1.048 48 K CA 2.475 58.803 56.287 0.069 0.000 0.930 48 K CB -1.831 30.705 32.500 0.060 0.000 0.716 48 K HN 1.001 nan 8.250 nan 0.000 0.444 49 T N -2.952 111.642 114.554 0.066 0.000 2.978 49 T HA 0.214 4.565 4.350 0.001 0.000 0.248 49 T C -0.002 174.710 174.700 0.020 0.000 1.018 49 T CA 0.252 62.378 62.100 0.043 0.000 1.026 49 T CB 0.195 69.095 68.868 0.053 0.000 1.032 49 T HN 0.421 nan 8.240 nan 0.000 0.485 50 D N 0.222 120.644 120.400 0.037 0.000 2.423 50 D HA 0.664 5.305 4.640 0.001 0.000 0.235 50 D C -1.084 175.151 176.300 -0.109 0.000 1.011 50 D CA -0.610 53.344 54.000 -0.077 0.000 0.963 50 D CB 2.079 42.816 40.800 -0.104 0.000 1.349 50 D HN 0.249 nan 8.370 nan 0.000 0.508 51 E N 0.425 120.481 120.200 -0.240 0.000 2.260 51 E HA 0.295 4.646 4.350 0.001 0.000 0.266 51 E C -1.590 174.927 176.600 -0.138 0.000 0.887 51 E CA -0.708 55.640 56.400 -0.087 0.000 0.777 51 E CB 0.921 30.612 29.700 -0.014 0.000 1.205 51 E HN 0.389 nan 8.360 nan 0.000 0.414 52 Y N 2.561 123.000 120.300 0.232 0.000 2.388 52 Y HA 0.344 4.895 4.550 0.001 0.000 0.328 52 Y C -0.277 175.651 175.900 0.047 0.000 0.963 52 Y CA -0.908 57.274 58.100 0.137 0.000 1.240 52 Y CB 1.264 39.864 38.460 0.235 0.000 1.118 52 Y HN 0.413 nan 8.280 nan 0.000 0.484 53 C N 6.321 125.614 119.300 -0.012 0.000 2.271 53 C HA 0.610 5.071 4.460 0.001 0.000 0.323 53 C C -0.785 174.098 174.990 -0.179 0.000 1.245 53 C CA -1.077 57.919 59.018 -0.037 0.000 1.548 53 C CB -1.730 25.979 27.740 -0.052 0.000 2.214 53 C HN 0.687 nan 8.230 nan 0.000 0.477 54 F N 5.080 125.061 119.950 0.051 0.000 2.391 54 F HA 0.477 5.005 4.527 0.001 0.000 0.359 54 F C 1.158 176.908 175.800 -0.083 0.000 1.122 54 F CA -0.095 57.917 58.000 0.021 0.000 1.120 54 F CB 1.431 40.422 39.000 -0.015 0.000 1.142 54 F HN 0.683 nan 8.300 nan 0.000 0.483 55 T N -1.251 113.392 114.554 0.148 0.000 2.919 55 T HA 0.223 4.573 4.350 0.001 0.000 0.282 55 T C 1.124 176.069 174.700 0.408 0.000 1.020 55 T CA -0.792 61.427 62.100 0.198 0.000 0.994 55 T CB 1.165 70.085 68.868 0.087 0.000 1.180 55 T HN 0.485 nan 8.240 nan 0.000 0.566 56 N N 0.451 119.437 118.700 0.476 0.000 2.381 56 N HA -0.045 4.695 4.740 0.001 0.000 0.182 56 N C 1.471 177.315 175.510 0.556 0.000 1.025 56 N CA 0.983 54.340 53.050 0.513 0.000 0.888 56 N CB -0.535 38.203 38.487 0.419 0.000 0.965 56 N HN 0.675 nan 8.380 nan 0.000 0.438 57 L N -1.433 119.966 121.223 0.294 0.000 2.609 57 L HA 0.510 4.851 4.340 0.001 0.000 0.230 57 L C 0.830 177.422 176.870 -0.464 0.000 1.064 57 L CA 0.137 55.027 54.840 0.082 0.000 0.873 57 L CB 0.185 42.265 42.059 0.035 0.000 1.139 57 L HN 0.224 nan 8.230 nan 0.000 0.490 58 A N 0.098 122.538 122.820 -0.635 0.000 2.586 58 A HA 0.602 4.922 4.320 0.001 0.000 0.290 58 A C -2.121 175.191 177.584 -0.453 0.000 1.086 58 A CA -0.462 51.104 52.037 -0.784 0.000 0.665 58 A CB 1.315 20.131 19.000 -0.307 0.000 1.279 58 A HN -0.076 nan 8.150 nan 0.000 0.423 59 L N 1.112 122.162 121.223 -0.288 0.000 2.265 59 L HA 0.693 5.033 4.340 0.001 0.000 0.289 59 L C -1.106 175.676 176.870 -0.147 0.000 1.033 59 L CA -0.267 54.445 54.840 -0.213 0.000 0.814 59 L CB 1.144 43.105 42.059 -0.163 0.000 1.203 59 L HN 0.414 nan 8.230 nan 0.000 0.423 60 V N 5.810 125.633 119.914 -0.152 0.000 2.347 60 V HA 0.349 4.469 4.120 0.001 0.000 0.280 60 V C -0.302 175.788 176.094 -0.008 0.000 1.021 60 V CA -0.512 61.734 62.300 -0.091 0.000 0.847 60 V CB 0.824 32.600 31.823 -0.079 0.000 0.990 60 V HN 0.802 nan 8.190 nan 0.000 0.444 61 H N 5.702 124.728 119.070 -0.074 0.000 2.539 61 H HA 0.545 5.101 4.556 0.001 0.000 0.332 61 H C -1.613 173.685 175.328 -0.049 0.000 1.031 61 H CA -1.084 54.953 56.048 -0.018 0.000 1.206 61 H CB 1.734 31.617 29.762 0.202 0.000 1.446 61 H HN 0.447 nan 8.280 nan 0.000 0.496 62 L N 5.540 126.580 121.223 -0.305 0.000 2.262 62 L HA 0.146 4.486 4.340 0.001 0.000 0.288 62 L C 0.100 176.635 176.870 -0.560 0.000 1.035 62 L CA -0.181 54.423 54.840 -0.393 0.000 0.820 62 L CB 0.941 42.860 42.059 -0.234 0.000 1.204 62 L HN 0.626 nan 8.230 nan 0.000 0.424 63 D N 1.964 122.013 120.400 -0.586 0.000 2.168 63 D HA 0.623 5.263 4.640 0.001 0.000 0.246 63 D C 0.058 176.262 176.300 -0.161 0.000 1.050 63 D CA -0.191 53.568 54.000 -0.402 0.000 0.857 63 D CB 1.892 42.576 40.800 -0.193 0.000 1.169 63 D HN 0.537 nan 8.370 nan 0.000 0.453 71 K N 2.292 122.674 120.400 -0.029 0.000 2.494 71 K HA 0.323 4.643 4.320 0.001 0.000 0.273 71 K C -0.613 175.946 176.600 -0.069 0.000 0.970 71 K CA 0.288 56.548 56.287 -0.046 0.000 0.963 71 K CB 0.077 32.549 32.500 -0.047 0.000 0.913 71 K HN 0.412 nan 8.250 nan 0.000 0.502 72 R N 1.412 121.852 120.500 -0.101 0.000 2.480 72 R HA 0.404 4.744 4.340 0.001 0.000 0.306 72 R C -0.986 175.180 176.300 -0.224 0.000 0.958 72 R CA -0.813 55.196 56.100 -0.153 0.000 0.861 72 R CB 1.636 31.840 30.300 -0.160 0.000 1.171 72 R HN 0.419 nan 8.270 nan 0.000 0.445 73 V N 3.064 122.819 119.914 -0.266 0.000 2.432 73 V HA 0.180 4.300 4.120 0.001 0.000 0.271 73 V C 0.348 176.102 176.094 -0.565 0.000 1.046 73 V CA -0.633 61.423 62.300 -0.406 0.000 0.945 73 V CB 1.426 33.000 31.823 -0.416 0.000 0.992 73 V HN 0.402 nan 8.190 nan 0.000 0.471 74 L N 7.264 128.128 121.223 -0.597 0.000 2.260 74 L HA 0.551 4.892 4.340 0.001 0.000 0.289 74 L C -0.711 175.790 176.870 -0.616 0.000 1.057 74 L CA -0.397 54.096 54.840 -0.579 0.000 0.811 74 L CB 0.161 41.833 42.059 -0.645 0.000 1.184 74 L HN 0.718 nan 8.230 nan 0.000 0.429 75 Y N 3.561 123.667 120.300 -0.323 0.000 2.420 75 Y HA 0.703 5.253 4.550 0.001 0.000 0.334 75 Y C 0.533 176.124 175.900 -0.515 0.000 1.094 75 Y CA -0.678 57.166 58.100 -0.426 0.000 1.126 75 Y CB 1.335 39.581 38.460 -0.357 0.000 1.217 75 Y HN 0.646 nan 8.280 nan 0.000 0.462 76 R N 2.331 122.516 120.500 -0.525 0.000 2.502 76 R HA 0.450 4.790 4.340 0.001 0.000 0.298 76 R C -2.440 173.490 176.300 -0.616 0.000 1.018 76 R CA -0.656 55.184 56.100 -0.433 0.000 0.899 76 R CB 0.632 30.806 30.300 -0.210 0.000 1.181 76 R HN 0.682 nan 8.270 nan 0.000 0.444 77 Y N 4.885 125.071 120.300 -0.191 0.000 2.575 77 Y HA 0.379 4.930 4.550 0.001 0.000 0.326 77 Y C -2.207 173.641 175.900 -0.086 0.000 0.979 77 Y CA -2.861 55.046 58.100 -0.322 0.000 1.286 77 Y CB 1.480 39.675 38.460 -0.442 0.000 1.093 77 Y HN 0.513 nan 8.280 nan 0.000 0.501 78 P HA 0.018 nan 4.420 nan 0.000 0.268 78 P C 0.148 177.551 177.300 0.172 0.000 1.205 78 P CA 0.069 63.214 63.100 0.076 0.000 0.771 78 P CB 0.733 32.559 31.700 0.209 0.000 0.858 79 Y N 2.136 122.551 120.300 0.193 0.000 2.181 79 Y HA -0.187 4.363 4.550 0.001 0.000 0.288 79 Y C 2.563 178.512 175.900 0.082 0.000 1.146 79 Y CA 1.619 59.784 58.100 0.108 0.000 1.164 79 Y CB -2.003 36.472 38.460 0.025 0.000 0.982 79 Y HN 0.374 nan 8.280 nan 0.000 0.515 80 A N -0.301 122.619 122.820 0.166 0.000 1.986 80 A HA -0.225 4.096 4.320 0.001 0.000 0.220 80 A C 1.659 179.095 177.584 -0.246 0.000 1.171 80 A CA 2.203 54.183 52.037 -0.095 0.000 0.640 80 A CB -0.697 18.126 19.000 -0.295 0.000 0.811 80 A HN 0.581 nan 8.150 nan 0.000 0.451 81 H N -3.976 115.131 119.070 0.062 0.000 2.740 81 H HA 0.221 4.778 4.556 0.001 0.000 0.265 81 H C -0.691 174.384 175.328 -0.422 0.000 0.978 81 H CA 0.163 56.107 56.048 -0.173 0.000 1.198 81 H CB 0.275 29.891 29.762 -0.244 0.000 1.467 81 H HN 0.561 nan 8.280 nan 0.000 0.511 82 Y N 1.392 121.810 120.300 0.196 0.000 2.488 82 Y HA 0.336 4.887 4.550 0.001 0.000 0.330 82 Y C -2.486 173.470 175.900 0.093 0.000 1.013 82 Y CA -2.731 55.454 58.100 0.142 0.000 1.304 82 Y CB 1.556 40.122 38.460 0.177 0.000 1.098 82 Y HN -0.038 nan 8.280 nan 0.000 0.498 83 P HA 0.204 nan 4.420 nan 0.000 0.275 83 P C -0.230 177.088 177.300 0.031 0.000 1.228 83 P CA -0.129 62.997 63.100 0.044 0.000 0.786 83 P CB 1.197 32.899 31.700 0.003 0.000 0.927 84 I N 3.351 123.881 120.570 -0.066 0.000 2.365 84 I HA 0.337 4.508 4.170 0.001 0.000 0.291 84 I C 0.920 176.975 176.117 -0.103 0.000 1.004 84 I CA -0.124 61.132 61.300 -0.073 0.000 1.311 84 I CB 0.492 38.354 38.000 -0.230 0.000 1.401 84 I HN 0.206 nan 8.210 nan 0.000 0.491 85 R N 4.354 124.829 120.500 -0.043 0.000 2.774 85 R HA 0.453 4.793 4.340 0.001 0.000 0.272 85 R C -0.847 175.423 176.300 -0.049 0.000 1.000 85 R CA -1.116 54.879 56.100 -0.175 0.000 0.906 85 R CB 1.441 31.591 30.300 -0.250 0.000 1.227 85 R HN 0.596 nan 8.270 nan 0.000 0.468 86 H N -0.966 118.109 119.070 0.009 0.000 2.748 86 H HA -0.127 4.430 4.556 0.001 0.000 0.322 86 H C 0.012 175.393 175.328 0.088 0.000 1.208 86 H CA 0.310 56.381 56.048 0.039 0.000 1.151 86 H CB -1.685 28.113 29.762 0.060 0.000 1.505 86 H HN 0.225 nan 8.280 nan 0.000 0.429 90 E N 2.579 122.222 120.200 -0.928 0.000 2.274 90 E HA 0.486 4.837 4.350 0.001 0.000 0.269 90 E C -1.164 174.950 176.600 -0.810 0.000 0.891 90 E CA -0.652 55.382 56.400 -0.609 0.000 0.784 90 E CB 1.810 31.302 29.700 -0.346 0.000 1.225 90 E HN 0.739 nan 8.360 nan 0.000 0.412 91 T N 0.640 114.930 114.554 -0.440 0.000 2.847 91 T HA 0.720 5.070 4.350 0.001 0.000 0.279 91 T C 0.283 174.883 174.700 -0.166 0.000 0.984 91 T CA -0.588 61.355 62.100 -0.262 0.000 0.988 91 T CB 1.493 70.323 68.868 -0.064 0.000 1.040 91 T HN 0.412 nan 8.240 nan 0.000 0.528 92 A N 0.603 123.371 122.820 -0.087 0.000 2.309 92 A HA 0.733 5.054 4.320 0.001 0.000 0.298 92 A C 0.816 178.381 177.584 -0.031 0.000 1.165 92 A CA -0.372 51.633 52.037 -0.053 0.000 0.821 92 A CB 0.201 19.189 19.000 -0.021 0.000 1.102 92 A HN 1.228 nan 8.150 nan 0.000 0.500 93 G N 0.187 108.969 108.800 -0.030 0.000 2.563 93 G HA2 0.394 4.355 3.960 0.001 0.000 0.283 93 G HA3 0.394 4.355 3.960 0.001 0.000 0.283 93 G C 0.853 175.748 174.900 -0.008 0.000 1.309 93 G CA 0.507 45.596 45.100 -0.019 0.000 1.022 93 G HN 0.605 nan 8.290 nan 0.000 0.501 94 T N -0.369 114.182 114.554 -0.005 0.000 2.746 94 T HA -0.138 4.213 4.350 0.001 0.000 0.267 94 T C 2.421 177.122 174.700 0.001 0.000 1.039 94 T CA 1.522 63.623 62.100 0.000 0.000 1.142 94 T CB -0.171 68.697 68.868 0.000 0.000 0.866 94 T HN 0.137 nan 8.240 nan 0.000 0.444 95 V N 1.163 121.075 119.914 -0.003 0.000 3.306 95 V HA 0.055 4.176 4.120 0.001 0.000 0.264 95 V C 0.566 176.659 176.094 -0.002 0.000 1.149 95 V CA 0.566 62.865 62.300 -0.002 0.000 1.143 95 V CB -0.306 31.514 31.823 -0.004 0.000 0.767 95 V HN 0.406 nan 8.190 nan 0.000 0.476 96 D N 0.087 120.484 120.400 -0.005 0.000 2.264 96 D HA 0.344 4.985 4.640 0.001 0.000 0.249 96 D C 0.722 177.023 176.300 0.002 0.000 1.070 96 D CA -0.237 53.759 54.000 -0.007 0.000 0.912 96 D CB 2.456 43.244 40.800 -0.020 0.000 1.193 96 D HN 0.083 nan 8.370 nan 0.000 0.427 97 L N 0.628 121.855 121.223 0.008 0.000 2.585 97 L HA 0.054 4.395 4.340 0.001 0.000 0.226 97 L C 0.229 177.115 176.870 0.027 0.000 1.113 97 L CA 0.197 55.050 54.840 0.020 0.000 0.876 97 L CB 0.033 42.107 42.059 0.025 0.000 1.072 97 L HN 0.376 nan 8.230 nan 0.000 0.468 98 D N -0.372 120.035 120.400 0.012 0.000 2.547 98 D HA 0.438 5.079 4.640 0.001 0.000 0.231 98 D C -0.381 175.905 176.300 -0.025 0.000 1.099 98 D CA -0.600 53.409 54.000 0.015 0.000 0.901 98 D CB 1.971 42.783 40.800 0.020 0.000 1.478 98 D HN -0.172 nan 8.370 nan 0.000 0.471 99 V N -2.249 117.652 119.914 -0.022 0.000 2.850 99 V HA 0.731 4.851 4.120 0.001 0.000 0.315 99 V C -0.215 175.791 176.094 -0.147 0.000 1.064 99 V CA -0.809 61.403 62.300 -0.147 0.000 0.979 99 V CB 1.600 33.371 31.823 -0.087 0.000 1.039 99 V HN 0.774 nan 8.190 nan 0.000 0.452 100 E N 2.225 122.236 120.200 -0.314 0.000 2.210 100 E HA 0.574 4.924 4.350 0.001 0.000 0.266 100 E C -1.613 174.893 176.600 -0.158 0.000 0.883 100 E CA -0.848 55.449 56.400 -0.172 0.000 0.761 100 E CB 2.386 31.995 29.700 -0.150 0.000 1.156 100 E HN 0.895 nan 8.360 nan 0.000 0.412 101 I N 3.965 124.588 120.570 0.087 0.000 2.377 101 I HA 0.389 4.559 4.170 0.001 0.000 0.293 101 I C -1.099 175.155 176.117 0.228 0.000 0.987 101 I CA -0.496 60.966 61.300 0.271 0.000 1.185 101 I CB 0.710 38.923 38.000 0.356 0.000 1.341 101 I HN 0.479 nan 8.210 nan 0.000 0.455 102 K N 7.462 128.024 120.400 0.270 0.000 2.328 102 K HA 0.729 5.050 4.320 0.001 0.000 0.246 102 K C -1.477 175.355 176.600 0.387 0.000 0.955 102 K CA -0.521 55.881 56.287 0.191 0.000 0.817 102 K CB 2.368 34.927 32.500 0.098 0.000 1.208 102 K HN 0.521 nan 8.250 nan 0.000 0.432 103 F N -1.914 118.122 119.950 0.142 0.000 2.842 103 F HA 0.384 4.912 4.527 0.001 0.000 0.319 103 F C -1.678 174.199 175.800 0.128 0.000 1.159 103 F CA -1.178 56.892 58.000 0.117 0.000 0.902 103 F CB 1.125 40.160 39.000 0.059 0.000 1.311 103 F HN 0.341 nan 8.300 nan 0.000 0.453 104 E N 1.969 122.316 120.200 0.245 0.000 2.176 104 E HA 0.610 4.960 4.350 0.001 0.000 0.267 104 E C -1.452 175.241 176.600 0.156 0.000 0.893 104 E CA -0.825 55.612 56.400 0.062 0.000 0.761 104 E CB 3.105 32.791 29.700 -0.023 0.000 1.133 104 E HN 0.694 nan 8.360 nan 0.000 0.409 105 I N 2.788 123.406 120.570 0.080 0.000 2.389 105 I HA 0.452 4.622 4.170 0.001 0.000 0.288 105 I C 0.659 176.746 176.117 -0.051 0.000 0.999 105 I CA 0.259 61.591 61.300 0.054 0.000 1.129 105 I CB 0.606 38.626 38.000 0.033 0.000 1.288 105 I HN 0.787 nan 8.210 nan 0.000 0.444 106 G N 5.103 113.976 108.800 0.121 0.000 2.611 106 G HA2 -0.329 3.631 3.960 0.001 0.000 0.301 106 G HA3 -0.329 3.631 3.960 0.001 0.000 0.301 106 G C 0.744 175.662 174.900 0.030 0.000 1.233 106 G CA 0.333 45.547 45.100 0.190 0.000 0.993 106 G HN 1.109 nan 8.290 nan 0.000 0.553 107 G N 0.065 108.861 108.800 -0.007 0.000 3.126 107 G HA2 0.394 4.355 3.960 0.001 0.000 0.224 107 G HA3 0.394 4.355 3.960 0.001 0.000 0.224 107 G C 0.676 175.426 174.900 -0.250 0.000 1.142 107 G CA 1.035 46.077 45.100 -0.097 0.000 0.759 107 G HN 0.695 nan 8.290 nan 0.000 0.550 108 K N 1.100 121.370 120.400 -0.216 0.000 2.339 108 K HA 0.229 4.550 4.320 0.001 0.000 0.286 108 K C -0.660 175.782 176.600 -0.262 0.000 1.050 108 K CA -0.493 55.654 56.287 -0.232 0.000 0.956 108 K CB 0.214 32.572 32.500 -0.237 0.000 0.990 108 K HN 0.279 nan 8.250 nan 0.000 0.475 109 H N 2.388 121.371 119.070 -0.145 0.000 2.580 109 H HA 0.170 4.726 4.556 0.001 0.000 0.322 109 H C -1.182 173.930 175.328 -0.360 0.000 1.082 109 H CA 0.091 56.033 56.048 -0.176 0.000 1.383 109 H CB 0.451 30.118 29.762 -0.158 0.000 1.450 109 H HN 0.399 nan 8.280 nan 0.000 0.505 110 Y N 0.906 120.948 120.300 -0.430 0.000 2.376 110 Y HA 0.384 4.934 4.550 0.001 0.000 0.340 110 Y C -0.140 175.471 175.900 -0.482 0.000 0.965 110 Y CA -0.518 57.217 58.100 -0.609 0.000 1.078 110 Y CB 2.194 39.915 38.460 -1.232 0.000 1.193 110 Y HN 0.534 nan 8.280 nan 0.000 0.452 111 S N 4.995 120.576 115.700 -0.199 0.000 2.733 111 S HA 0.674 5.145 4.470 0.001 0.000 0.294 111 S C -1.384 173.159 174.600 -0.094 0.000 1.149 111 S CA -0.443 57.690 58.200 -0.112 0.000 1.034 111 S CB 0.069 63.213 63.200 -0.094 0.000 1.015 111 S HN 0.554 nan 8.310 nan 0.000 0.486 112 I N 4.068 124.597 120.570 -0.069 0.000 2.439 112 I HA 0.347 4.518 4.170 0.001 0.000 0.283 112 I C -0.662 175.456 176.117 0.001 0.000 1.023 112 I CA -0.693 60.545 61.300 -0.103 0.000 1.100 112 I CB 1.700 39.562 38.000 -0.231 0.000 1.238 112 I HN 0.477 nan 8.210 nan 0.000 0.445 113 D N 6.594 127.011 120.400 0.028 0.000 2.312 113 D HA 0.352 4.992 4.640 0.001 0.000 0.252 113 D C -0.368 175.989 176.300 0.095 0.000 1.150 113 D CA 0.130 54.158 54.000 0.046 0.000 0.870 113 D CB 2.460 43.284 40.800 0.039 0.000 1.153 113 D HN 0.084 nan 8.370 nan 0.000 0.457 114 V N 1.751 121.728 119.914 0.104 0.000 2.823 114 V HA 0.073 4.194 4.120 0.001 0.000 0.312 114 V C 0.116 176.285 176.094 0.126 0.000 1.072 114 V CA -1.076 61.313 62.300 0.148 0.000 0.937 114 V CB 2.348 34.297 31.823 0.209 0.000 1.013 114 V HN 0.412 nan 8.190 nan 0.000 0.430 115 D N 3.117 123.595 120.400 0.130 0.000 2.479 115 D HA -0.043 4.597 4.640 0.001 0.000 0.257 115 D C 1.480 177.853 176.300 0.120 0.000 1.230 115 D CA 0.298 54.365 54.000 0.111 0.000 0.912 115 D CB 0.872 41.738 40.800 0.110 0.000 1.130 115 D HN 0.746 nan 8.370 nan 0.000 0.515 116 K N 3.533 123.989 120.400 0.093 0.000 2.286 116 K HA -0.220 4.101 4.320 0.001 0.000 0.203 116 K C 1.280 177.942 176.600 0.104 0.000 1.045 116 K CA 0.955 57.298 56.287 0.094 0.000 0.935 116 K CB 0.050 32.586 32.500 0.059 0.000 0.737 116 K HN 0.296 nan 8.250 nan 0.000 0.460 117 K N 0.920 121.380 120.400 0.100 0.000 2.097 117 K HA -0.136 4.185 4.320 0.001 0.000 0.206 117 K C 1.360 178.042 176.600 0.136 0.000 1.049 117 K CA 1.539 57.886 56.287 0.100 0.000 0.933 117 K CB -0.014 32.540 32.500 0.089 0.000 0.717 117 K HN 0.387 nan 8.250 nan 0.000 0.442 118 Q N 0.960 120.867 119.800 0.177 0.000 2.217 118 Q HA 0.126 4.467 4.340 0.001 0.000 0.226 118 Q C 1.367 177.525 176.000 0.263 0.000 0.875 118 Q CA -0.253 55.714 55.803 0.273 0.000 0.974 118 Q CB 0.238 29.147 28.738 0.285 0.000 1.079 118 Q HN 0.280 nan 8.270 nan 0.000 0.463 119 L N 1.110 122.443 121.223 0.183 0.000 2.013 119 L HA -0.297 4.043 4.340 0.001 0.000 0.212 119 L C 2.178 179.100 176.870 0.088 0.000 1.073 119 L CA 2.055 56.998 54.840 0.171 0.000 0.753 119 L CB -0.073 42.074 42.059 0.146 0.000 0.890 119 L HN 0.395 nan 8.230 nan 0.000 0.432 120 E N -1.459 118.746 120.200 0.009 0.000 2.187 120 E HA -0.330 4.020 4.350 0.001 0.000 0.199 120 E C 1.665 178.173 176.600 -0.153 0.000 1.004 120 E CA 2.143 58.472 56.400 -0.118 0.000 0.813 120 E CB -0.613 28.960 29.700 -0.213 0.000 0.736 120 E HN 0.703 nan 8.360 nan 0.000 0.468 121 H N -0.010 119.158 119.070 0.163 0.000 2.399 121 H HA 0.075 4.632 4.556 0.001 0.000 0.300 121 H C 2.206 177.728 175.328 0.324 0.000 1.048 121 H CA 1.054 57.274 56.048 0.288 0.000 1.370 121 H CB 0.227 30.176 29.762 0.313 0.000 1.428 121 H HN -0.025 nan 8.280 nan 0.000 0.534 122 V N 2.122 122.252 119.914 0.360 0.000 2.407 122 V HA -0.282 3.839 4.120 0.001 0.000 0.248 122 V C 2.311 178.323 176.094 -0.137 0.000 1.055 122 V CA 2.098 64.497 62.300 0.165 0.000 1.049 122 V CB -0.539 31.456 31.823 0.286 0.000 0.662 122 V HN 0.519 nan 8.190 nan 0.000 0.455 123 K N 0.388 120.655 120.400 -0.222 0.000 2.152 123 K HA -0.252 4.069 4.320 0.001 0.000 0.206 123 K C 1.524 178.001 176.600 -0.205 0.000 1.048 123 K CA 2.170 58.215 56.287 -0.403 0.000 0.933 123 K CB -0.421 31.883 32.500 -0.326 0.000 0.721 123 K HN 0.368 nan 8.250 nan 0.000 0.447 124 D N 0.962 121.305 120.400 -0.095 0.000 2.224 124 D HA -0.102 4.539 4.640 0.001 0.000 0.205 124 D C 1.858 178.050 176.300 -0.180 0.000 0.965 124 D CA 0.618 54.590 54.000 -0.046 0.000 0.852 124 D CB -0.058 40.822 40.800 0.134 0.000 0.947 124 D HN 0.190 nan 8.370 nan 0.000 0.494 125 L N -0.084 120.908 121.223 -0.384 0.000 2.072 125 L HA -0.121 4.220 4.340 0.001 0.000 0.205 125 L C 2.167 178.765 176.870 -0.454 0.000 1.079 125 L CA 1.333 55.795 54.840 -0.630 0.000 0.752 125 L CB -0.761 40.599 42.059 -1.165 0.000 0.906 125 L HN -0.012 nan 8.230 nan 0.000 0.436 126 Y N 0.886 120.905 120.300 -0.468 0.000 2.053 126 Y HA -0.350 4.201 4.550 0.001 0.000 0.277 126 Y C 2.432 178.067 175.900 -0.441 0.000 1.159 126 Y CA 2.434 60.290 58.100 -0.406 0.000 1.125 126 Y CB -0.346 37.831 38.460 -0.472 0.000 0.969 126 Y HN 0.171 nan 8.280 nan 0.000 0.492 127 K N -0.022 120.050 120.400 -0.546 0.000 2.113 127 K HA -0.209 4.111 4.320 0.001 0.000 0.208 127 K C 2.332 178.328 176.600 -1.007 0.000 1.047 127 K CA 1.260 57.019 56.287 -0.879 0.000 0.928 127 K CB -0.464 31.457 32.500 -0.966 0.000 0.716 127 K HN 0.465 nan 8.250 nan 0.000 0.446 128 A N 1.431 123.845 122.820 -0.677 0.000 1.873 128 A HA -0.098 4.222 4.320 0.001 0.000 0.215 128 A C 2.121 179.352 177.584 -0.588 0.000 1.186 128 A CA 1.142 52.900 52.037 -0.465 0.000 0.616 128 A CB -0.542 18.240 19.000 -0.364 0.000 0.823 128 A HN 0.147 nan 8.150 nan 0.000 0.442 129 L N -1.120 119.735 121.223 -0.614 0.000 2.156 129 L HA -0.105 4.235 4.340 0.001 0.000 0.208 129 L C 2.487 179.023 176.870 -0.556 0.000 1.095 129 L CA 0.573 55.043 54.840 -0.616 0.000 0.770 129 L CB -0.457 41.247 42.059 -0.592 0.000 0.914 129 L HN 0.370 nan 8.230 nan 0.000 0.439 130 L N 0.289 121.155 121.223 -0.594 0.000 2.056 130 L HA -0.122 4.218 4.340 0.001 0.000 0.207 130 L C 2.605 179.242 176.870 -0.388 0.000 1.078 130 L CA 2.009 56.526 54.840 -0.539 0.000 0.749 130 L CB -0.644 40.973 42.059 -0.736 0.000 0.901 130 L HN 0.143 nan 8.230 nan 0.000 0.433 131 A N -0.949 121.667 122.820 -0.340 0.000 1.970 131 A HA -0.059 4.262 4.320 0.001 0.000 0.216 131 A C 2.242 179.688 177.584 -0.231 0.000 1.170 131 A CA 1.391 53.372 52.037 -0.093 0.000 0.645 131 A CB -0.606 18.538 19.000 0.240 0.000 0.816 131 A HN 0.442 nan 8.150 nan 0.000 0.447 132 I N -0.202 120.034 120.570 -0.558 0.000 2.163 132 I HA -0.262 3.909 4.170 0.001 0.000 0.240 132 I C 3.021 178.735 176.117 -0.672 0.000 1.081 132 I CA 1.029 61.748 61.300 -0.968 0.000 1.353 132 I CB -0.429 36.810 38.000 -1.268 0.000 1.054 132 I HN 0.347 nan 8.210 nan 0.000 0.407 133 A N 0.546 123.066 122.820 -0.499 0.000 1.892 133 A HA -0.326 3.995 4.320 0.001 0.000 0.218 133 A C 2.267 179.727 177.584 -0.208 0.000 1.188 133 A CA 2.401 54.240 52.037 -0.330 0.000 0.631 133 A CB -0.803 18.020 19.000 -0.295 0.000 0.822 133 A HN 0.536 nan 8.150 nan 0.000 0.447 134 E N -0.528 119.563 120.200 -0.182 0.000 2.077 134 E HA -0.253 4.097 4.350 0.001 0.000 0.193 134 E C 2.024 178.641 176.600 0.029 0.000 0.989 134 E CA 1.650 58.006 56.400 -0.072 0.000 0.800 134 E CB -0.101 29.563 29.700 -0.060 0.000 0.746 134 E HN 0.454 nan 8.360 nan 0.000 0.452 135 K N 0.615 121.019 120.400 0.007 0.000 2.063 135 K HA -0.184 4.137 4.320 0.001 0.000 0.208 135 K C 2.125 178.785 176.600 0.100 0.000 1.048 135 K CA 1.876 58.226 56.287 0.105 0.000 0.928 135 K CB -0.075 32.510 32.500 0.142 0.000 0.713 135 K HN 0.214 nan 8.250 nan 0.000 0.442 136 Q N -1.375 118.430 119.800 0.007 0.000 2.084 136 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 136 Q C 1.943 177.957 176.000 0.025 0.000 0.978 136 Q CA 1.734 57.547 55.803 0.018 0.000 0.844 136 Q CB -0.323 28.358 28.738 -0.094 0.000 0.898 136 Q HN 0.418 nan 8.270 nan 0.000 0.426 137 Y N 1.714 121.956 120.300 -0.098 0.000 2.097 137 Y HA -0.284 4.266 4.550 0.001 0.000 0.282 137 Y C 2.114 177.950 175.900 -0.106 0.000 1.152 137 Y CA 1.988 60.025 58.100 -0.105 0.000 1.136 137 Y CB -0.016 38.376 38.460 -0.113 0.000 0.975 137 Y HN 0.075 nan 8.280 nan 0.000 0.498 138 E N -0.713 119.515 120.200 0.046 0.000 2.077 138 E HA -0.150 4.201 4.350 0.001 0.000 0.193 138 E C 2.413 178.883 176.600 -0.216 0.000 0.989 138 E CA 1.116 57.473 56.400 -0.071 0.000 0.800 138 E CB -0.648 29.082 29.700 0.050 0.000 0.746 138 E HN 0.643 nan 8.360 nan 0.000 0.452 139 G N 0.505 109.257 108.800 -0.080 0.000 2.469 139 G HA2 -0.301 3.659 3.960 0.001 0.000 0.220 139 G HA3 -0.301 3.659 3.960 0.001 0.000 0.220 139 G C 1.469 176.246 174.900 -0.205 0.000 1.136 139 G CA 0.593 45.670 45.100 -0.039 0.000 0.759 139 G HN 0.161 nan 8.290 nan 0.000 0.562 140 Q N 0.267 119.919 119.800 -0.247 0.000 2.119 140 Q HA 0.023 4.363 4.340 0.001 0.000 0.201 140 Q C 1.402 177.124 176.000 -0.463 0.000 0.972 140 Q CA 0.647 56.266 55.803 -0.305 0.000 0.847 140 Q CB -0.189 28.372 28.738 -0.296 0.000 0.903 140 Q HN 0.312 nan 8.270 nan 0.000 0.433 144 E N 0.728 120.733 120.200 -0.325 0.000 2.038 144 E HA -0.188 4.162 4.350 0.001 0.000 0.195 144 E C 1.815 178.331 176.600 -0.139 0.000 1.000 144 E CA 2.060 58.297 56.400 -0.272 0.000 0.803 144 E CB -0.062 29.403 29.700 -0.392 0.000 0.750 144 E HN 0.306 nan 8.360 nan 0.000 0.448 145 F N 0.837 120.716 119.950 -0.117 0.000 2.126 145 F HA -0.161 4.367 4.527 0.001 0.000 0.299 145 F C 2.434 178.230 175.800 -0.008 0.000 1.096 145 F CA 0.963 58.926 58.000 -0.062 0.000 1.255 145 F CB -1.210 37.741 39.000 -0.082 0.000 0.997 145 F HN 0.013 nan 8.300 nan 0.000 0.479 146 A N 0.227 123.108 122.820 0.103 0.000 1.933 146 A HA -0.179 4.141 4.320 0.001 0.000 0.218 146 A C 2.180 179.936 177.584 0.287 0.000 1.175 146 A CA 1.828 53.896 52.037 0.050 0.000 0.628 146 A CB -0.684 17.999 19.000 -0.529 0.000 0.814 146 A HN 0.351 nan 8.150 nan 0.000 0.444 147 N N 0.109 118.886 118.700 0.130 0.000 2.173 147 N HA -0.065 4.676 4.740 0.001 0.000 0.184 147 N C 1.967 177.493 175.510 0.026 0.000 1.025 147 N CA 1.498 54.607 53.050 0.098 0.000 0.852 147 N CB -0.541 37.967 38.487 0.034 0.000 0.998 147 N HN 0.396 nan 8.380 nan 0.000 0.427 148 S N 0.937 116.642 115.700 0.008 0.000 2.370 148 S HA -0.077 4.394 4.470 0.001 0.000 0.226 148 S C 2.152 176.659 174.600 -0.155 0.000 1.033 148 S CA 1.163 59.295 58.200 -0.113 0.000 1.011 148 S CB -0.236 62.963 63.200 -0.002 0.000 0.852 148 S HN 0.326 nan 8.310 nan 0.000 0.457 149 S N 1.684 117.428 115.700 0.073 0.000 2.382 149 S HA -0.003 4.468 4.470 0.001 0.000 0.228 149 S C 1.806 176.334 174.600 -0.119 0.000 1.027 149 S CA 0.824 59.075 58.200 0.085 0.000 0.991 149 S CB -0.435 62.861 63.200 0.161 0.000 0.823 149 S HN 0.420 nan 8.310 nan 0.000 0.469 150 L N 2.038 123.155 121.223 -0.178 0.000 2.046 150 L HA -0.153 4.187 4.340 0.001 0.000 0.208 150 L C 1.923 178.686 176.870 -0.178 0.000 1.077 150 L CA 1.379 56.034 54.840 -0.308 0.000 0.747 150 L CB -0.398 41.539 42.059 -0.203 0.000 0.896 150 L HN 0.191 nan 8.230 nan 0.000 0.432 151 N N -0.845 117.766 118.700 -0.148 0.000 2.188 151 N HA -0.195 4.546 4.740 0.001 0.000 0.184 151 N C 1.771 177.210 175.510 -0.119 0.000 1.018 151 N CA 1.208 54.172 53.050 -0.145 0.000 0.858 151 N CB -0.545 37.825 38.487 -0.196 0.000 0.989 151 N HN 0.471 nan 8.380 nan 0.000 0.426 152 H N 0.648 119.682 119.070 -0.059 0.000 2.387 152 H HA 0.052 4.608 4.556 0.001 0.000 0.299 152 H C 1.998 177.279 175.328 -0.078 0.000 1.099 152 H CA 1.132 57.145 56.048 -0.058 0.000 1.315 152 H CB -0.239 29.491 29.762 -0.055 0.000 1.380 152 H HN 0.183 nan 8.280 nan 0.000 0.513 153 S N 0.088 115.788 115.700 -0.000 0.000 2.383 153 S HA -0.074 4.396 4.470 0.001 0.000 0.227 153 S C 2.566 177.139 174.600 -0.045 0.000 1.026 153 S CA 0.900 59.066 58.200 -0.058 0.000 0.981 153 S CB -0.306 62.807 63.200 -0.145 0.000 0.818 153 S HN 0.119 nan 8.310 nan 0.000 0.472 154 V N 2.134 122.018 119.914 -0.050 0.000 2.407 154 V HA -0.175 3.945 4.120 0.001 0.000 0.248 154 V C 2.503 178.590 176.094 -0.011 0.000 1.055 154 V CA 2.031 64.311 62.300 -0.034 0.000 1.049 154 V CB -1.332 30.468 31.823 -0.038 0.000 0.662 154 V HN 0.521 nan 8.190 nan 0.000 0.455 155 T N 0.345 114.900 114.554 0.002 0.000 2.708 155 T HA -0.109 4.241 4.350 0.001 0.000 0.266 155 T C 1.831 176.539 174.700 0.012 0.000 1.037 155 T CA 1.739 63.849 62.100 0.017 0.000 1.146 155 T CB -0.238 68.660 68.868 0.049 0.000 0.865 155 T HN 0.349 nan 8.240 nan 0.000 0.435 156 I N 0.600 121.176 120.570 0.009 0.000 2.252 156 I HA -0.074 4.097 4.170 0.001 0.000 0.245 156 I C 1.987 178.100 176.117 -0.006 0.000 1.102 156 I CA 1.303 62.602 61.300 -0.003 0.000 1.385 156 I CB -0.299 37.693 38.000 -0.012 0.000 1.064 156 I HN 0.189 nan 8.210 nan 0.000 0.414 157 L N 0.407 121.624 121.223 -0.010 0.000 2.558 157 L HA 0.176 4.517 4.340 0.001 0.000 0.225 157 L C 1.448 178.317 176.870 -0.000 0.000 1.128 157 L CA -0.361 54.474 54.840 -0.008 0.000 0.868 157 L CB -0.708 41.341 42.059 -0.015 0.000 1.006 157 L HN 0.161 nan 8.230 nan 0.000 0.454 158 G N 0.166 108.966 108.800 0.001 0.000 2.474 158 G HA2 0.361 4.322 3.960 0.001 0.000 0.233 158 G HA3 0.361 4.322 3.960 0.001 0.000 0.233 158 G C 0.596 175.500 174.900 0.007 0.000 1.278 158 G CA 0.426 45.530 45.100 0.007 0.000 0.861 158 G HN 0.397 nan 8.290 nan 0.000 0.567 159 G N -1.924 106.881 108.800 0.009 0.000 2.681 159 G HA2 0.512 4.472 3.960 0.001 0.000 0.220 159 G HA3 0.512 4.472 3.960 0.001 0.000 0.220 159 G C -0.090 174.815 174.900 0.009 0.000 1.353 159 G CA 0.428 45.533 45.100 0.008 0.000 0.872 159 G HN 2.822 nan 8.290 nan 0.000 0.557 160 L N -4.679 116.548 121.223 0.007 0.000 3.067 160 L HA 1.081 5.421 4.340 0.001 0.000 0.276 160 L C 0.171 177.046 176.870 0.007 0.000 0.876 160 L CA 1.004 55.849 54.840 0.008 0.000 1.091 160 L CB -0.831 41.236 42.059 0.013 0.000 1.697 160 L HN 3.278 nan 8.230 nan 0.000 0.377 167 V N 3.220 123.155 119.914 0.034 0.000 2.255 167 V HA -0.103 4.017 4.120 0.001 0.000 0.247 167 V C -0.810 175.332 176.094 0.080 0.000 1.051 167 V CA 1.879 64.207 62.300 0.046 0.000 1.018 167 V CB -1.164 30.669 31.823 0.017 0.000 0.641 167 V HN 0.501 nan 8.190 nan 0.000 0.445 168 P HA -0.153 nan 4.420 nan 0.000 0.217 168 P C 1.709 179.096 177.300 0.146 0.000 1.150 168 P CA 1.239 64.396 63.100 0.096 0.000 0.832 168 P CB -0.008 31.717 31.700 0.042 0.000 0.787 169 Q N -0.386 119.469 119.800 0.092 0.000 2.119 169 Q HA -0.108 4.233 4.340 0.001 0.000 0.201 169 Q C 1.933 177.983 176.000 0.083 0.000 0.972 169 Q CA 2.137 57.986 55.803 0.078 0.000 0.847 169 Q CB -1.507 27.261 28.738 0.049 0.000 0.903 169 Q HN 0.124 nan 8.270 nan 0.000 0.433 170 T N 0.260 114.869 114.554 0.091 0.000 2.788 170 T HA -0.122 4.228 4.350 0.001 0.000 0.268 170 T C 1.298 176.061 174.700 0.106 0.000 1.044 170 T CA 1.200 63.349 62.100 0.082 0.000 1.139 170 T CB -0.508 68.405 68.868 0.076 0.000 0.867 170 T HN 0.384 nan 8.240 nan 0.000 0.454 171 F N 2.138 122.093 119.950 0.008 0.000 2.134 171 F HA -0.036 4.492 4.527 0.001 0.000 0.299 171 F C 2.255 178.061 175.800 0.011 0.000 1.097 171 F CA 1.358 59.363 58.000 0.008 0.000 1.264 171 F CB -0.146 38.857 39.000 0.004 0.000 1.001 171 F HN -0.033 nan 8.300 nan 0.000 0.479 172 K N 0.101 120.494 120.400 -0.012 0.000 2.001 172 K HA -0.166 4.155 4.320 0.001 0.000 0.208 172 K C 1.804 178.345 176.600 -0.098 0.000 1.048 172 K CA 1.846 58.080 56.287 -0.089 0.000 0.932 172 K CB -0.349 32.169 32.500 0.030 0.000 0.715 172 K HN 0.175 nan 8.250 nan 0.000 0.437 173 D N 1.022 121.402 120.400 -0.034 0.000 2.144 173 D HA -0.169 4.472 4.640 0.001 0.000 0.199 173 D C 1.904 178.183 176.300 -0.034 0.000 0.984 173 D CA 0.761 54.750 54.000 -0.017 0.000 0.834 173 D CB -0.145 40.661 40.800 0.009 0.000 0.955 173 D HN 0.146 nan 8.370 nan 0.000 0.465 174 L N 0.984 122.170 121.223 -0.062 0.000 2.056 174 L HA -0.089 4.251 4.340 0.001 0.000 0.207 174 L C 2.199 179.010 176.870 -0.099 0.000 1.078 174 L CA 1.474 56.276 54.840 -0.064 0.000 0.749 174 L CB -0.675 41.352 42.059 -0.053 0.000 0.901 174 L HN -0.149 nan 8.230 nan 0.000 0.433 175 S N -0.878 114.691 115.700 -0.218 0.000 2.382 175 S HA -0.251 4.219 4.470 0.001 0.000 0.228 175 S C 1.832 176.403 174.600 -0.048 0.000 1.027 175 S CA 1.332 59.407 58.200 -0.208 0.000 0.991 175 S CB -0.299 62.658 63.200 -0.406 0.000 0.823 175 S HN 0.511 nan 8.310 nan 0.000 0.469 176 Q N 1.451 121.230 119.800 -0.035 0.000 2.046 176 Q HA -0.091 4.250 4.340 0.001 0.000 0.200 176 Q C 1.995 178.077 176.000 0.136 0.000 0.975 176 Q CA 1.425 57.264 55.803 0.061 0.000 0.836 176 Q CB -0.313 28.442 28.738 0.028 0.000 0.896 176 Q HN 0.332 nan 8.270 nan 0.000 0.428 177 E N -0.196 120.057 120.200 0.088 0.000 2.085 177 E HA -0.189 4.161 4.350 0.001 0.000 0.194 177 E C 2.008 178.708 176.600 0.166 0.000 0.994 177 E CA 1.368 57.839 56.400 0.119 0.000 0.801 177 E CB -0.611 29.130 29.700 0.068 0.000 0.743 177 E HN 0.357 nan 8.360 nan 0.000 0.453 178 S N 0.035 115.807 115.700 0.120 0.000 2.370 178 S HA -0.177 4.293 4.470 0.001 0.000 0.226 178 S C 1.866 176.601 174.600 0.224 0.000 1.033 178 S CA 1.076 59.363 58.200 0.144 0.000 1.011 178 S CB -0.356 62.888 63.200 0.073 0.000 0.852 178 S HN 0.261 nan 8.310 nan 0.000 0.457 179 F N 2.501 122.493 119.950 0.071 0.000 2.134 179 F HA -0.071 4.457 4.527 0.001 0.000 0.299 179 F C 1.974 177.831 175.800 0.095 0.000 1.097 179 F CA 2.021 60.057 58.000 0.061 0.000 1.264 179 F CB -0.554 38.456 39.000 0.018 0.000 1.001 179 F HN 0.233 nan 8.300 nan 0.000 0.479 180 D N -0.320 120.179 120.400 0.165 0.000 2.117 180 D HA -0.263 4.378 4.640 0.001 0.000 0.197 180 D C 2.156 178.497 176.300 0.069 0.000 0.987 180 D CA 1.234 55.283 54.000 0.081 0.000 0.829 180 D CB -0.945 39.944 40.800 0.149 0.000 0.961 180 D HN 0.501 nan 8.370 nan 0.000 0.460 181 W N 1.675 122.988 121.300 0.023 0.000 2.354 181 W HA -0.142 4.518 4.660 0.001 0.000 0.315 181 W C 1.939 178.530 176.519 0.121 0.000 1.206 181 W CA 0.816 58.234 57.345 0.122 0.000 1.290 181 W CB -0.506 29.021 29.460 0.112 0.000 1.152 181 W HN -0.025 nan 8.180 nan 0.000 0.489 182 L N 0.338 121.659 121.223 0.163 0.000 2.083 182 L HA -0.272 4.069 4.340 0.001 0.000 0.209 182 L C 2.796 179.565 176.870 -0.168 0.000 1.083 182 L CA 1.826 56.675 54.840 0.015 0.000 0.752 182 L CB -0.964 41.082 42.059 -0.022 0.000 0.899 182 L HN 0.128 nan 8.230 nan 0.000 0.433 183 Q N -0.021 119.575 119.800 -0.340 0.000 2.033 183 Q HA -0.125 4.215 4.340 0.001 0.000 0.196 183 Q C 2.211 178.049 176.000 -0.269 0.000 0.970 183 Q CA 1.473 57.013 55.803 -0.438 0.000 0.828 183 Q CB -0.222 28.163 28.738 -0.589 0.000 0.895 183 Q HN 0.457 nan 8.270 nan 0.000 0.440 184 G N 0.478 109.151 108.800 -0.212 0.000 2.476 184 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 184 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 184 G C 1.260 175.927 174.900 -0.388 0.000 1.164 184 G CA 1.132 46.079 45.100 -0.254 0.000 0.768 184 G HN 0.444 nan 8.290 nan 0.000 0.560 185 H N -1.535 117.335 119.070 -0.333 0.000 2.428 185 H HA -0.043 4.514 4.556 0.001 0.000 0.296 185 H C 2.188 177.439 175.328 -0.128 0.000 1.062 185 H CA 1.258 57.148 56.048 -0.264 0.000 1.350 185 H CB -0.135 29.510 29.762 -0.195 0.000 1.403 185 H HN 0.478 nan 8.280 nan 0.000 0.533 186 Y N 0.941 121.140 120.300 -0.167 0.000 2.181 186 Y HA -0.302 4.249 4.550 0.001 0.000 0.288 186 Y C 1.881 177.643 175.900 -0.230 0.000 1.146 186 Y CA 1.465 59.428 58.100 -0.228 0.000 1.164 186 Y CB -0.394 37.810 38.460 -0.428 0.000 0.982 186 Y HN 0.018 nan 8.280 nan 0.000 0.515 187 Y N 0.172 120.405 120.300 -0.111 0.000 2.286 187 Y HA -0.039 4.512 4.550 0.001 0.000 0.293 187 Y C 2.510 178.203 175.900 -0.345 0.000 1.124 187 Y CA 1.201 59.171 58.100 -0.217 0.000 1.178 187 Y CB -0.768 37.620 38.460 -0.119 0.000 1.010 187 Y HN 0.070 nan 8.280 nan 0.000 0.536 188 K N -0.518 119.664 120.400 -0.363 0.000 2.026 188 K HA -0.196 4.125 4.320 0.001 0.000 0.208 188 K C 1.391 177.602 176.600 -0.649 0.000 1.048 188 K CA 2.095 57.958 56.287 -0.708 0.000 0.929 188 K CB -0.400 31.336 32.500 -1.273 0.000 0.713 188 K HN 0.359 nan 8.250 nan 0.000 0.439 189 W N 0.594 121.825 121.300 -0.117 0.000 3.077 189 W HA 0.151 4.812 4.660 0.001 0.000 0.266 189 W C 0.311 176.750 176.519 -0.135 0.000 1.300 189 W CA -0.723 56.559 57.345 -0.104 0.000 1.586 189 W CB 0.339 29.750 29.460 -0.082 0.000 1.103 189 W HN -0.079 nan 8.180 nan 0.000 0.652 190 N N 2.225 120.877 118.700 -0.080 0.000 3.271 190 N HA 0.028 4.768 4.740 0.001 0.000 0.303 190 N C -0.130 175.312 175.510 -0.113 0.000 1.415 190 N CA -0.034 52.926 53.050 -0.150 0.000 1.159 190 N CB 0.036 38.267 38.487 -0.428 0.000 1.432 190 N HN 0.396 nan 8.380 nan 0.000 0.521 191 Q N -0.219 119.538 119.800 -0.071 0.000 2.392 191 Q HA 0.152 4.492 4.340 0.001 0.000 0.262 191 Q C 0.175 176.110 176.000 -0.108 0.000 1.003 191 Q CA 0.191 55.887 55.803 -0.177 0.000 0.888 191 Q CB 1.429 29.960 28.738 -0.345 0.000 1.260 191 Q HN 0.084 nan 8.270 nan 0.000 0.435 192 K N 0.855 121.175 120.400 -0.133 0.000 2.168 192 K HA 0.054 4.374 4.320 0.001 0.000 0.201 192 K C -0.020 176.611 176.600 0.052 0.000 1.049 192 K CA 0.390 56.672 56.287 -0.010 0.000 0.974 192 K CB 0.445 32.921 32.500 -0.041 0.000 0.792 192 K HN 0.636 nan 8.250 nan 0.000 0.463 193 D N -0.525 119.794 120.400 -0.135 0.000 2.233 193 D HA 0.129 4.769 4.640 0.001 0.000 0.240 193 D C -0.867 175.252 176.300 -0.302 0.000 1.074 193 D CA -0.291 53.679 54.000 -0.050 0.000 0.838 193 D CB 0.827 41.606 40.800 -0.036 0.000 1.124 193 D HN -0.049 nan 8.370 nan 0.000 0.475 194 F N 1.386 121.417 119.950 0.135 0.000 2.814 194 F HA 0.268 4.795 4.527 0.001 0.000 0.326 194 F C 1.869 177.742 175.800 0.122 0.000 1.159 194 F CA -0.642 57.379 58.000 0.034 0.000 1.234 194 F CB 1.094 39.863 39.000 -0.385 0.000 1.016 194 F HN 0.511 nan 8.300 nan 0.000 0.510 195 G N 0.485 109.410 108.800 0.207 0.000 2.446 195 G HA2 -0.324 3.637 3.960 0.001 0.000 0.217 195 G HA3 -0.324 3.637 3.960 0.001 0.000 0.217 195 G C 1.860 176.723 174.900 -0.062 0.000 1.168 195 G CA 1.383 46.479 45.100 -0.007 0.000 0.771 195 G HN 0.428 nan 8.290 nan 0.000 0.551 196 S N 0.263 115.992 115.700 0.048 0.000 2.442 196 S HA -0.040 4.431 4.470 0.001 0.000 0.236 196 S C 2.028 176.545 174.600 -0.138 0.000 1.007 196 S CA 1.135 59.301 58.200 -0.057 0.000 0.965 196 S CB -0.477 62.639 63.200 -0.139 0.000 0.773 196 S HN 0.230 nan 8.310 nan 0.000 0.504 197 F N 0.718 120.584 119.950 -0.140 0.000 2.163 197 F HA 0.152 4.679 4.527 0.001 0.000 0.297 197 F C 2.289 177.990 175.800 -0.165 0.000 1.094 197 F CA 0.678 58.576 58.000 -0.171 0.000 1.290 197 F CB -0.838 38.033 39.000 -0.215 0.000 1.017 197 F HN 0.117 nan 8.300 nan 0.000 0.483 198 Y N 0.130 120.445 120.300 0.026 0.000 2.163 198 Y HA -0.183 4.367 4.550 0.001 0.000 0.288 198 Y C 2.485 178.401 175.900 0.025 0.000 1.136 198 Y CA 1.469 59.549 58.100 -0.033 0.000 1.147 198 Y CB -1.012 37.264 38.460 -0.307 0.000 0.987 198 Y HN 0.068 nan 8.280 nan 0.000 0.509 199 E N 0.410 120.671 120.200 0.102 0.000 2.097 199 E HA -0.291 4.059 4.350 0.001 0.000 0.196 199 E C 2.215 178.831 176.600 0.027 0.000 1.000 199 E CA 1.685 58.175 56.400 0.151 0.000 0.804 199 E CB -0.089 29.680 29.700 0.116 0.000 0.740 199 E HN 0.334 nan 8.360 nan 0.000 0.454 200 K N -0.859 119.461 120.400 -0.133 0.000 2.097 200 K HA -0.156 4.165 4.320 0.001 0.000 0.205 200 K C 1.333 177.696 176.600 -0.396 0.000 1.050 200 K CA 1.297 57.376 56.287 -0.348 0.000 0.938 200 K CB 0.054 32.174 32.500 -0.633 0.000 0.718 200 K HN 0.194 nan 8.250 nan 0.000 0.442 201 Y N -0.632 119.676 120.300 0.013 0.000 2.524 201 Y HA 0.097 4.648 4.550 0.001 0.000 0.270 201 Y C 1.696 177.646 175.900 0.084 0.000 1.094 201 Y CA -0.098 58.013 58.100 0.019 0.000 1.276 201 Y CB 0.220 38.662 38.460 -0.030 0.000 1.130 201 Y HN -0.047 nan 8.280 nan 0.000 0.536 202 I N -0.013 120.732 120.570 0.293 0.000 2.500 202 I HA -0.155 4.015 4.170 0.001 0.000 0.252 202 I C 0.794 177.047 176.117 0.227 0.000 1.142 202 I CA 0.441 61.932 61.300 0.318 0.000 1.451 202 I CB -0.761 37.500 38.000 0.435 0.000 1.093 202 I HN 0.065 nan 8.210 nan 0.000 0.430 203 N N 0.000 118.801 118.700 0.168 0.000 1.763 203 N HA 0.000 4.741 4.740 0.001 0.000 0.220 203 N CA 0.000 53.118 53.050 0.113 0.000 0.885 203 N CB 0.000 38.532 38.487 0.075 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667