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 2xjz_1_E DATA FIRST_RESID 23 DATA SEQUENCE CGGCQQNIGD RYFLKAIDQY WHEDCLSCDL CGCRLGEVGR RLYYKLGRKL DATA SEQUENCE CRRDYLRLFG QDGLCASCDK RIRAYEMTMR VKDKVYHLEC FKCAACQKHF DATA SEQUENCE CVGDRYLLIN SDIVCEQDIY EWTKING 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 23 C HA 0.000 nan 4.460 nan 0.000 0.325 23 C C 0.000 174.812 174.990 -0.297 0.000 1.270 23 C CA 0.000 58.928 59.018 -0.150 0.000 1.963 23 C CB 0.000 27.773 27.740 0.056 0.000 2.134 24 G N 1.596 109.961 108.800 -0.725 0.000 2.623 24 G HA2 0.305 4.265 3.960 0.000 0.000 0.214 24 G HA3 0.305 4.265 3.960 0.000 0.000 0.214 24 G C 1.207 175.839 174.900 -0.447 0.000 1.138 24 G CA 1.330 45.902 45.100 -0.879 0.000 0.794 24 G HN 1.424 nan 8.290 nan 0.000 0.535 25 G N 0.229 108.928 108.800 -0.168 0.000 2.599 25 G HA2 -0.081 3.879 3.960 0.000 0.000 0.210 25 G HA3 -0.081 3.879 3.960 0.000 0.000 0.210 25 G C 1.828 176.798 174.900 0.118 0.000 1.177 25 G CA 1.322 46.551 45.100 0.216 0.000 0.835 25 G HN 0.667 nan 8.290 nan 0.000 0.575 26 C N -0.622 118.733 119.300 0.093 0.000 2.799 26 C HA 0.460 4.920 4.460 0.000 0.000 0.267 26 C C 1.346 176.352 174.990 0.026 0.000 1.257 26 C CA -0.065 58.987 59.018 0.056 0.000 1.702 26 C CB -0.548 27.216 27.740 0.040 0.000 1.934 26 C HN 0.523 nan 8.230 nan 0.000 0.594 27 Q N 0.275 120.078 119.800 0.004 0.000 2.481 27 Q HA -0.227 4.113 4.340 0.000 0.000 0.272 27 Q C -0.398 175.600 176.000 -0.005 0.000 1.157 27 Q CA 1.313 57.105 55.803 -0.017 0.000 0.935 27 Q CB -1.773 26.956 28.738 -0.016 0.000 1.338 27 Q HN 0.873 nan 8.270 nan 0.000 0.494 28 Q N -0.080 119.733 119.800 0.022 0.000 2.365 28 Q HA 0.436 4.776 4.340 0.000 0.000 0.269 28 Q C -0.592 175.442 176.000 0.057 0.000 1.061 28 Q CA -1.259 54.563 55.803 0.031 0.000 0.816 28 Q CB 1.255 30.013 28.738 0.032 0.000 1.325 28 Q HN 0.094 nan 8.270 nan 0.000 0.446 29 N N 1.462 120.167 118.700 0.009 0.000 2.412 29 N HA 0.050 4.790 4.740 0.000 0.000 0.254 29 N C -0.589 174.922 175.510 0.002 0.000 1.232 29 N CA 0.420 53.446 53.050 -0.040 0.000 0.880 29 N CB 0.347 38.792 38.487 -0.070 0.000 1.076 29 N HN 0.418 nan 8.380 nan 0.000 0.458 30 I N 0.882 121.359 120.570 -0.154 0.000 2.406 30 I HA 0.107 4.277 4.170 0.000 0.000 0.293 30 I C 1.590 177.625 176.117 -0.137 0.000 1.101 30 I CA 0.142 61.289 61.300 -0.254 0.000 1.334 30 I CB 0.537 38.149 38.000 -0.647 0.000 1.421 30 I HN 0.614 nan 8.210 nan 0.000 0.513 31 G N 4.670 113.495 108.800 0.042 0.000 3.088 31 G HA2 0.064 4.024 3.960 0.000 0.000 0.217 31 G HA3 0.064 4.024 3.960 0.000 0.000 0.217 31 G C 0.303 175.226 174.900 0.038 0.000 1.159 31 G CA -0.232 44.880 45.100 0.018 0.000 0.760 31 G HN 0.480 nan 8.290 nan 0.000 0.550 32 D N -0.181 120.264 120.400 0.075 0.000 2.348 32 D HA 0.262 4.903 4.640 0.000 0.000 0.249 32 D C 1.086 177.414 176.300 0.048 0.000 1.110 32 D CA -0.487 53.576 54.000 0.105 0.000 0.967 32 D CB 1.406 42.335 40.800 0.215 0.000 1.139 32 D HN -0.031 nan 8.370 nan 0.000 0.466 33 R N -0.046 120.484 120.500 0.050 0.000 2.115 33 R HA -0.031 4.309 4.340 0.000 0.000 0.226 33 R C 0.040 176.157 176.300 -0.305 0.000 1.100 33 R CA 0.959 56.981 56.100 -0.130 0.000 0.980 33 R CB 0.085 30.308 30.300 -0.128 0.000 0.875 33 R HN 0.441 nan 8.270 nan 0.000 0.445 34 Y N -0.022 120.369 120.300 0.152 0.000 2.361 34 Y HA 0.322 4.872 4.550 0.000 0.000 0.337 34 Y C -0.429 175.607 175.900 0.228 0.000 0.965 34 Y CA -1.558 56.635 58.100 0.155 0.000 1.091 34 Y CB 1.395 39.901 38.460 0.077 0.000 1.182 34 Y HN -0.107 nan 8.280 nan 0.000 0.450 35 F N 0.944 120.976 119.950 0.135 0.000 2.664 35 F HA 0.958 5.485 4.527 0.000 0.000 0.329 35 F C -2.044 173.842 175.800 0.142 0.000 1.090 35 F CA -1.564 56.492 58.000 0.095 0.000 0.978 35 F CB 1.297 40.288 39.000 -0.015 0.000 1.378 35 F HN 0.210 nan 8.300 nan 0.000 0.495 36 L N 1.212 122.553 121.223 0.197 0.000 2.323 36 L HA 0.618 4.958 4.340 0.000 0.000 0.265 36 L C -1.063 175.986 176.870 0.298 0.000 1.012 36 L CA -1.048 53.865 54.840 0.121 0.000 0.820 36 L CB 2.315 44.466 42.059 0.153 0.000 1.334 36 L HN 0.616 nan 8.230 nan 0.000 0.427 37 K N 1.597 122.097 120.400 0.167 0.000 2.502 37 K HA 0.826 5.147 4.320 0.000 0.000 0.254 37 K C -1.253 175.412 176.600 0.109 0.000 0.947 37 K CA -0.452 55.923 56.287 0.147 0.000 0.834 37 K CB 2.239 34.754 32.500 0.025 0.000 1.112 37 K HN 0.662 nan 8.250 nan 0.000 0.427 38 A N 3.059 126.024 122.820 0.242 0.000 2.520 38 A HA 0.519 4.839 4.320 0.000 0.000 0.298 38 A C 0.072 177.769 177.584 0.187 0.000 1.051 38 A CA -0.746 51.345 52.037 0.090 0.000 0.690 38 A CB 0.590 19.495 19.000 -0.158 0.000 1.281 38 A HN 0.727 nan 8.150 nan 0.000 0.402 39 I N 0.936 121.489 120.570 -0.028 0.000 6.395 39 I HA -0.264 3.906 4.170 0.000 0.000 0.126 39 I C -0.110 175.961 176.117 -0.076 0.000 1.812 39 I CA 1.369 62.600 61.300 -0.116 0.000 2.112 39 I CB -2.687 35.184 38.000 -0.215 0.000 3.457 39 I HN 0.944 nan 8.210 nan 0.000 0.192 40 D N 0.010 120.350 120.400 -0.100 0.000 2.772 40 D HA -0.207 4.433 4.640 0.000 0.000 0.233 40 D C 0.504 176.663 176.300 -0.236 0.000 1.143 40 D CA 1.187 55.089 54.000 -0.162 0.000 0.700 40 D CB -0.400 40.328 40.800 -0.120 0.000 1.076 40 D HN 0.729 nan 8.370 nan 0.000 0.430 41 Q N -0.994 118.654 119.800 -0.252 0.000 2.456 41 Q HA 0.498 4.838 4.340 0.000 0.000 0.283 41 Q C -1.059 174.600 176.000 -0.569 0.000 1.084 41 Q CA -0.745 54.814 55.803 -0.406 0.000 0.801 41 Q CB 1.877 30.416 28.738 -0.332 0.000 1.434 41 Q HN 0.105 nan 8.270 nan 0.000 0.419 42 Y N -0.111 119.991 120.300 -0.330 0.000 2.361 42 Y HA 0.514 5.064 4.550 0.000 0.000 0.332 42 Y C -0.705 174.944 175.900 -0.418 0.000 1.101 42 Y CA -0.374 57.645 58.100 -0.136 0.000 1.137 42 Y CB 1.089 39.541 38.460 -0.014 0.000 1.207 42 Y HN 0.469 nan 8.280 nan 0.000 0.463 43 W N 1.001 122.461 121.300 0.268 0.000 3.031 43 W HA 0.464 5.124 4.660 0.000 0.000 0.337 43 W C -0.500 176.122 176.519 0.171 0.000 1.187 43 W CA -0.813 56.644 57.345 0.187 0.000 1.166 43 W CB 0.855 30.400 29.460 0.141 0.000 1.437 43 W HN 0.402 nan 8.180 nan 0.000 0.551 44 H N 0.747 120.054 119.070 0.395 0.000 2.509 44 H HA 0.149 4.705 4.556 0.000 0.000 0.359 44 H C 0.759 176.241 175.328 0.256 0.000 1.253 44 H CA 0.006 56.224 56.048 0.283 0.000 1.373 44 H CB 1.314 31.192 29.762 0.194 0.000 1.555 44 H HN 0.574 nan 8.280 nan 0.000 0.586 45 E N 0.275 120.675 120.200 0.334 0.000 2.085 45 E HA -0.165 4.185 4.350 0.000 0.000 0.194 45 E C 0.741 177.442 176.600 0.169 0.000 0.994 45 E CA 1.317 57.842 56.400 0.208 0.000 0.801 45 E CB 0.191 29.991 29.700 0.165 0.000 0.743 45 E HN 0.514 nan 8.360 nan 0.000 0.453 46 D N -0.181 120.328 120.400 0.182 0.000 2.249 46 D HA -0.045 4.595 4.640 0.000 0.000 0.205 46 D C 1.965 178.351 176.300 0.143 0.000 0.962 46 D CA 0.417 54.492 54.000 0.124 0.000 0.860 46 D CB -0.321 40.527 40.800 0.080 0.000 0.955 46 D HN 0.208 nan 8.370 nan 0.000 0.505 47 C N 0.656 120.099 119.300 0.239 0.000 2.440 47 C HA -0.024 4.436 4.460 0.000 0.000 0.278 47 C C 1.385 176.551 174.990 0.293 0.000 1.295 47 C CA -0.373 58.834 59.018 0.315 0.000 1.738 47 C CB -0.800 27.223 27.740 0.471 0.000 1.987 47 C HN 0.200 nan 8.230 nan 0.000 0.492 48 L N 2.973 124.292 121.223 0.161 0.000 2.404 48 L HA 0.238 4.578 4.340 0.000 0.000 0.277 48 L C 0.451 177.238 176.870 -0.139 0.000 1.184 48 L CA 0.394 55.094 54.840 -0.235 0.000 1.013 48 L CB -0.631 41.177 42.059 -0.418 0.000 1.318 48 L HN 0.321 nan 8.230 nan 0.000 0.435 49 S N 2.527 118.174 115.700 -0.088 0.000 2.568 49 S HA 0.417 4.887 4.470 0.000 0.000 0.302 49 S C -0.048 174.527 174.600 -0.041 0.000 1.082 49 S CA -0.949 57.230 58.200 -0.035 0.000 1.009 49 S CB 1.210 64.421 63.200 0.018 0.000 1.069 49 S HN 0.599 nan 8.310 nan 0.000 0.500 50 C N 2.489 121.780 119.300 -0.016 0.000 2.648 50 C HA 0.216 4.676 4.460 0.000 0.000 0.419 50 C C 1.287 176.286 174.990 0.015 0.000 1.352 50 C CA 0.031 59.051 59.018 0.004 0.000 1.816 50 C CB -1.191 26.559 27.740 0.017 0.000 2.598 50 C HN 0.934 nan 8.230 nan 0.000 0.598 51 D N 3.009 123.424 120.400 0.025 0.000 2.264 51 D HA -0.079 4.561 4.640 0.000 0.000 0.208 51 D C 1.774 178.089 176.300 0.026 0.000 0.966 51 D CA 1.186 55.205 54.000 0.033 0.000 0.864 51 D CB 0.080 40.903 40.800 0.040 0.000 0.933 51 D HN 0.706 nan 8.370 nan 0.000 0.499 52 L N -0.041 121.195 121.223 0.021 0.000 2.253 52 L HA -0.021 4.319 4.340 0.000 0.000 0.205 52 L C 2.235 179.105 176.870 -0.000 0.000 1.078 52 L CA 0.755 55.600 54.840 0.008 0.000 0.805 52 L CB 0.308 42.367 42.059 0.001 0.000 0.963 52 L HN 0.210 nan 8.230 nan 0.000 0.459 53 C N -3.653 115.647 119.300 0.000 0.000 3.270 53 C HA 0.564 5.025 4.460 0.000 0.000 0.369 53 C C 1.606 176.598 174.990 0.005 0.000 1.326 53 C CA 0.084 59.100 59.018 -0.003 0.000 1.846 53 C CB 0.209 27.941 27.740 -0.014 0.000 2.534 53 C HN 0.608 nan 8.230 nan 0.000 0.649 54 G N 1.258 110.064 108.800 0.010 0.000 2.141 54 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 54 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 54 G C 0.134 175.042 174.900 0.014 0.000 0.982 54 G CA 0.423 45.533 45.100 0.016 0.000 0.662 54 G HN 1.611 nan 8.290 nan 0.000 0.527 55 C N 0.095 119.402 119.300 0.010 0.000 2.652 55 C HA 0.772 5.232 4.460 0.000 0.000 0.412 55 C C 1.139 176.135 174.990 0.009 0.000 1.294 55 C CA -1.487 57.538 59.018 0.012 0.000 2.127 55 C CB 0.069 27.817 27.740 0.012 0.000 2.691 55 C HN 0.535 nan 8.230 nan 0.000 0.615 56 R N 2.373 122.880 120.500 0.012 0.000 2.449 56 R HA 0.216 4.557 4.340 0.000 0.000 0.296 56 R C 0.675 176.973 176.300 -0.004 0.000 1.047 56 R CA -0.094 56.012 56.100 0.009 0.000 1.018 56 R CB 0.273 30.587 30.300 0.022 0.000 0.962 56 R HN 0.792 nan 8.270 nan 0.000 0.428 57 L N 2.342 123.546 121.223 -0.031 0.000 2.599 57 L HA 0.065 4.405 4.340 0.000 0.000 0.230 57 L C 1.934 178.777 176.870 -0.044 0.000 1.141 57 L CA 0.580 55.391 54.840 -0.047 0.000 0.877 57 L CB 0.116 42.114 42.059 -0.103 0.000 1.009 57 L HN 0.906 nan 8.230 nan 0.000 0.447 58 G N -0.795 107.991 108.800 -0.023 0.000 2.437 58 G HA2 -0.131 3.829 3.960 0.000 0.000 0.212 58 G HA3 -0.131 3.829 3.960 0.000 0.000 0.212 58 G C 1.435 176.330 174.900 -0.008 0.000 1.174 58 G CA 0.035 45.128 45.100 -0.012 0.000 0.811 58 G HN 0.292 nan 8.290 nan 0.000 0.537 59 E N -0.282 119.919 120.200 0.001 0.000 2.158 59 E HA 0.026 4.376 4.350 0.000 0.000 0.191 59 E C 0.580 177.183 176.600 0.004 0.000 0.982 59 E CA -0.005 56.396 56.400 0.001 0.000 0.823 59 E CB 0.223 29.927 29.700 0.007 0.000 0.766 59 E HN 0.175 nan 8.360 nan 0.000 0.468 60 V N 2.039 121.958 119.914 0.009 0.000 2.149 60 V HA 0.219 4.339 4.120 0.000 0.000 0.245 60 V C 0.664 176.767 176.094 0.014 0.000 1.349 60 V CA 0.319 62.632 62.300 0.021 0.000 1.289 60 V CB -0.780 31.062 31.823 0.033 0.000 1.401 60 V HN 0.457 nan 8.190 nan 0.000 0.501 61 G N 4.726 113.531 108.800 0.007 0.000 2.641 61 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 61 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 61 G C 0.391 175.274 174.900 -0.029 0.000 1.315 61 G CA 0.400 45.496 45.100 -0.005 0.000 0.907 61 G HN 0.580 nan 8.290 nan 0.000 0.572 62 R N -0.260 120.213 120.500 -0.044 0.000 2.437 62 R HA 0.184 4.524 4.340 0.000 0.000 0.257 62 R C 1.082 177.318 176.300 -0.107 0.000 0.927 62 R CA -0.220 55.840 56.100 -0.068 0.000 1.078 62 R CB 0.524 30.788 30.300 -0.060 0.000 1.161 62 R HN 0.394 nan 8.270 nan 0.000 0.529 63 R N 1.368 121.798 120.500 -0.116 0.000 2.357 63 R HA 0.335 4.675 4.340 0.000 0.000 0.296 63 R C -0.938 175.217 176.300 -0.243 0.000 1.052 63 R CA -0.493 55.475 56.100 -0.220 0.000 0.988 63 R CB 1.150 31.348 30.300 -0.170 0.000 1.025 63 R HN -0.117 nan 8.270 nan 0.000 0.469 64 L N 2.533 123.513 121.223 -0.405 0.000 2.455 64 L HA 0.427 4.767 4.340 0.000 0.000 0.264 64 L C -1.888 174.684 176.870 -0.498 0.000 0.968 64 L CA -0.627 54.033 54.840 -0.300 0.000 0.827 64 L CB 1.651 43.582 42.059 -0.213 0.000 1.317 64 L HN 0.463 nan 8.230 nan 0.000 0.407 65 Y N 4.040 124.270 120.300 -0.116 0.000 2.352 65 Y HA 0.502 5.052 4.550 0.000 0.000 0.339 65 Y C -1.226 174.652 175.900 -0.036 0.000 0.992 65 Y CA -0.170 57.807 58.100 -0.205 0.000 1.100 65 Y CB 1.808 39.993 38.460 -0.457 0.000 1.192 65 Y HN 0.575 nan 8.280 nan 0.000 0.458 66 Y N 3.965 124.234 120.300 -0.052 0.000 2.447 66 Y HA 0.549 5.099 4.550 0.000 0.000 0.325 66 Y C -0.995 174.880 175.900 -0.041 0.000 0.976 66 Y CA -0.999 57.082 58.100 -0.033 0.000 1.280 66 Y CB 0.664 39.089 38.460 -0.058 0.000 1.104 66 Y HN 0.595 nan 8.280 nan 0.000 0.486 67 K N 5.041 125.223 120.400 -0.364 0.000 2.464 67 K HA 0.534 4.854 4.320 0.000 0.000 0.253 67 K C -0.385 175.955 176.600 -0.435 0.000 0.933 67 K CA -0.605 55.425 56.287 -0.427 0.000 0.801 67 K CB 1.081 33.184 32.500 -0.663 0.000 1.271 67 K HN 0.709 nan 8.250 nan 0.000 0.430 68 L N 2.992 124.015 121.223 -0.333 0.000 3.839 68 L HA -0.314 4.026 4.340 0.000 0.000 0.416 68 L C 0.808 177.546 176.870 -0.221 0.000 1.195 68 L CA 0.851 55.580 54.840 -0.185 0.000 0.946 68 L CB -1.894 40.142 42.059 -0.038 0.000 1.891 68 L HN 1.155 nan 8.230 nan 0.000 0.963 69 G N -1.218 107.313 108.800 -0.448 0.000 2.148 69 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 69 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 69 G C 0.253 174.925 174.900 -0.380 0.000 0.981 69 G CA 0.452 45.309 45.100 -0.405 0.000 0.670 69 G HN 0.312 nan 8.290 nan 0.000 0.528 70 R N 0.413 120.645 120.500 -0.447 0.000 2.460 70 R HA 0.435 4.775 4.340 0.000 0.000 0.303 70 R C 0.460 176.678 176.300 -0.138 0.000 0.968 70 R CA -0.821 55.175 56.100 -0.173 0.000 0.889 70 R CB 1.024 31.295 30.300 -0.048 0.000 1.123 70 R HN 0.640 nan 8.270 nan 0.000 0.455 71 K N 3.277 123.707 120.400 0.050 0.000 2.284 71 K HA 0.378 4.698 4.320 0.000 0.000 0.287 71 K C -0.463 176.171 176.600 0.056 0.000 1.081 71 K CA -0.232 56.114 56.287 0.099 0.000 0.910 71 K CB 0.489 33.001 32.500 0.021 0.000 1.088 71 K HN 0.352 nan 8.250 nan 0.000 0.478 72 L N 3.197 124.484 121.223 0.106 0.000 2.333 72 L HA 0.435 4.775 4.340 0.000 0.000 0.269 72 L C 0.311 177.292 176.870 0.185 0.000 1.010 72 L CA -1.216 53.712 54.840 0.147 0.000 0.818 72 L CB 1.790 43.990 42.059 0.235 0.000 1.306 72 L HN 0.885 nan 8.230 nan 0.000 0.430 73 C N 0.143 119.528 119.300 0.142 0.000 2.500 73 C HA 0.352 4.813 4.460 0.000 0.000 0.367 73 C C 1.918 177.023 174.990 0.190 0.000 1.283 73 C CA -0.629 58.481 59.018 0.152 0.000 2.456 73 C CB 0.944 28.725 27.740 0.067 0.000 2.457 73 C HN 1.009 nan 8.230 nan 0.000 0.632 74 R N 0.590 121.218 120.500 0.213 0.000 2.083 74 R HA -0.148 4.192 4.340 0.000 0.000 0.237 74 R C 2.656 178.930 176.300 -0.043 0.000 1.137 74 R CA 2.121 58.272 56.100 0.084 0.000 0.951 74 R CB -0.440 30.020 30.300 0.267 0.000 0.851 74 R HN 0.902 nan 8.270 nan 0.000 0.434 75 R N 0.242 120.631 120.500 -0.185 0.000 2.082 75 R HA -0.164 4.177 4.340 0.000 0.000 0.234 75 R C 1.568 177.619 176.300 -0.415 0.000 1.136 75 R CA 2.218 57.900 56.100 -0.697 0.000 0.935 75 R CB -0.320 29.558 30.300 -0.702 0.000 0.842 75 R HN 0.319 nan 8.270 nan 0.000 0.430 76 D N -0.670 119.613 120.400 -0.195 0.000 2.144 76 D HA -0.187 4.453 4.640 0.000 0.000 0.200 76 D C 1.647 177.905 176.300 -0.069 0.000 0.978 76 D CA 1.082 55.011 54.000 -0.119 0.000 0.833 76 D CB -0.300 40.474 40.800 -0.044 0.000 0.961 76 D HN 0.318 nan 8.370 nan 0.000 0.470 77 Y N 1.244 121.488 120.300 -0.092 0.000 2.089 77 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 77 Y C 2.143 178.012 175.900 -0.052 0.000 1.139 77 Y CA 1.226 59.313 58.100 -0.022 0.000 1.123 77 Y CB -0.294 37.996 38.460 -0.284 0.000 0.980 77 Y HN -0.146 nan 8.280 nan 0.000 0.493 78 L N 0.892 121.992 121.223 -0.205 0.000 2.083 78 L HA -0.172 4.168 4.340 0.000 0.000 0.209 78 L C 2.495 179.240 176.870 -0.207 0.000 1.083 78 L CA 1.575 56.310 54.840 -0.175 0.000 0.752 78 L CB -1.065 41.033 42.059 0.065 0.000 0.899 78 L HN 0.237 nan 8.230 nan 0.000 0.433 79 R N -1.465 118.895 120.500 -0.234 0.000 2.096 79 R HA -0.137 4.203 4.340 0.000 0.000 0.235 79 R C 1.942 178.064 176.300 -0.296 0.000 1.127 79 R CA 1.063 57.031 56.100 -0.219 0.000 0.968 79 R CB -0.171 29.997 30.300 -0.221 0.000 0.861 79 R HN 0.230 nan 8.270 nan 0.000 0.440 80 L N -1.871 119.086 121.223 -0.444 0.000 2.221 80 L HA 0.082 4.422 4.340 0.000 0.000 0.202 80 L C 1.115 177.371 176.870 -1.023 0.000 1.074 80 L CA 1.541 55.923 54.840 -0.763 0.000 0.795 80 L CB 0.114 41.603 42.059 -0.950 0.000 0.960 80 L HN 0.013 nan 8.230 nan 0.000 0.458 81 F N -1.415 118.256 119.950 -0.465 0.000 2.767 81 F HA 0.433 4.961 4.527 0.000 0.000 0.323 81 F C 1.467 177.015 175.800 -0.420 0.000 1.091 81 F CA -0.545 57.160 58.000 -0.492 0.000 1.192 81 F CB -0.709 37.856 39.000 -0.725 0.000 1.056 81 F HN -0.086 nan 8.300 nan 0.000 0.571 82 G N 0.540 109.180 108.800 -0.267 0.000 2.664 82 G HA2 0.274 4.234 3.960 0.000 0.000 0.242 82 G HA3 0.274 4.234 3.960 0.000 0.000 0.242 82 G C -0.662 174.210 174.900 -0.046 0.000 1.225 82 G CA -0.129 44.904 45.100 -0.111 0.000 0.849 82 G HN 0.157 nan 8.290 nan 0.000 0.581 83 Q N 0.209 120.009 119.800 -0.000 0.000 2.290 83 Q HA 0.320 4.661 4.340 0.000 0.000 0.259 83 Q C -0.220 175.775 176.000 -0.007 0.000 0.941 83 Q CA -0.783 55.021 55.803 0.001 0.000 0.912 83 Q CB 1.194 29.944 28.738 0.021 0.000 1.244 83 Q HN 0.646 nan 8.270 nan 0.000 0.441 84 D N 1.899 122.289 120.400 -0.017 0.000 2.423 84 D HA 0.648 5.288 4.640 0.000 0.000 0.255 84 D C -0.071 176.209 176.300 -0.034 0.000 1.174 84 D CA -0.569 53.417 54.000 -0.024 0.000 1.008 84 D CB 0.951 41.737 40.800 -0.023 0.000 1.101 84 D HN 0.572 nan 8.370 nan 0.000 0.516 85 G N -1.440 107.327 108.800 -0.055 0.000 2.798 85 G HA2 0.510 4.470 3.960 0.000 0.000 0.286 85 G HA3 0.510 4.470 3.960 0.000 0.000 0.286 85 G C -1.807 173.040 174.900 -0.089 0.000 1.389 85 G CA -0.819 44.237 45.100 -0.073 0.000 0.894 85 G HN 0.441 nan 8.290 nan 0.000 0.488 86 L N 0.401 121.565 121.223 -0.098 0.000 2.325 86 L HA 0.570 4.910 4.340 0.000 0.000 0.281 86 L C 0.184 176.966 176.870 -0.147 0.000 1.004 86 L CA -0.755 54.028 54.840 -0.094 0.000 0.823 86 L CB 1.301 43.324 42.059 -0.061 0.000 1.236 86 L HN 0.643 nan 8.230 nan 0.000 0.415 87 C N 4.457 123.666 119.300 -0.153 0.000 2.648 87 C HA 0.441 4.901 4.460 0.000 0.000 0.415 87 C C 1.918 176.795 174.990 -0.188 0.000 1.366 87 C CA 0.021 58.924 59.018 -0.193 0.000 1.756 87 C CB -0.262 27.431 27.740 -0.079 0.000 2.549 87 C HN 1.013 nan 8.230 nan 0.000 0.597 88 A N 4.374 126.945 122.820 -0.415 0.000 2.125 88 A HA -0.043 4.277 4.320 0.000 0.000 0.219 88 A C 2.299 179.800 177.584 -0.139 0.000 1.156 88 A CA 2.092 53.900 52.037 -0.383 0.000 0.671 88 A CB -0.360 18.199 19.000 -0.735 0.000 0.794 88 A HN 0.980 nan 8.150 nan 0.000 0.459 89 S N -1.120 114.564 115.700 -0.028 0.000 2.433 89 S HA -0.095 4.375 4.470 0.000 0.000 0.216 89 S C 1.997 176.662 174.600 0.108 0.000 1.031 89 S CA 1.125 59.416 58.200 0.153 0.000 0.931 89 S CB -0.657 62.734 63.200 0.317 0.000 0.875 89 S HN 1.053 nan 8.310 nan 0.000 0.553 90 C N 0.657 120.033 119.300 0.126 0.000 2.618 90 C HA 0.396 4.856 4.460 0.000 0.000 0.264 90 C C 1.109 176.147 174.990 0.079 0.000 1.334 90 C CA 0.531 59.613 59.018 0.108 0.000 1.731 90 C CB -0.971 26.847 27.740 0.131 0.000 1.852 90 C HN 0.679 nan 8.230 nan 0.000 0.566 91 D N 0.602 121.036 120.400 0.056 0.000 3.039 91 D HA -0.173 4.468 4.640 0.000 0.000 0.222 91 D C 0.010 176.339 176.300 0.047 0.000 1.179 91 D CA 1.239 55.258 54.000 0.032 0.000 0.880 91 D CB -1.189 39.625 40.800 0.024 0.000 1.115 91 D HN 0.752 nan 8.370 nan 0.000 0.416 92 K N -0.025 120.432 120.400 0.096 0.000 2.139 92 K HA 0.525 4.845 4.320 0.000 0.000 0.243 92 K C 0.758 177.436 176.600 0.129 0.000 0.983 92 K CA -0.869 55.488 56.287 0.116 0.000 0.890 92 K CB 1.300 33.884 32.500 0.140 0.000 1.090 92 K HN -0.026 nan 8.250 nan 0.000 0.445 93 R N 0.799 121.357 120.500 0.096 0.000 2.707 93 R HA 0.263 4.603 4.340 0.000 0.000 0.270 93 R C -0.150 176.189 176.300 0.064 0.000 1.083 93 R CA 0.048 56.175 56.100 0.045 0.000 1.182 93 R CB 0.322 30.642 30.300 0.033 0.000 1.084 93 R HN 0.463 nan 8.270 nan 0.000 0.528 94 I N 2.476 123.012 120.570 -0.056 0.000 2.466 94 I HA 0.289 4.459 4.170 0.000 0.000 0.279 94 I C -0.022 176.083 176.117 -0.019 0.000 1.033 94 I CA -0.568 60.671 61.300 -0.102 0.000 1.123 94 I CB 1.530 39.327 38.000 -0.339 0.000 1.237 94 I HN 0.384 nan 8.210 nan 0.000 0.460 95 R N 3.057 123.582 120.500 0.042 0.000 2.697 95 R HA 0.112 4.452 4.340 0.000 0.000 0.265 95 R C 1.462 177.782 176.300 0.033 0.000 1.009 95 R CA 0.357 56.478 56.100 0.035 0.000 1.099 95 R CB 0.624 30.959 30.300 0.058 0.000 0.965 95 R HN 0.821 nan 8.270 nan 0.000 0.428 96 A N 2.748 125.585 122.820 0.029 0.000 1.986 96 A HA -0.239 4.081 4.320 0.000 0.000 0.220 96 A C 1.734 179.379 177.584 0.102 0.000 1.171 96 A CA 1.428 53.490 52.037 0.042 0.000 0.640 96 A CB -0.515 18.494 19.000 0.015 0.000 0.811 96 A HN 0.888 nan 8.150 nan 0.000 0.451 97 Y N 0.093 120.378 120.300 -0.025 0.000 2.511 97 Y HA 0.158 4.708 4.550 0.000 0.000 0.279 97 Y C 0.658 176.561 175.900 0.005 0.000 1.157 97 Y CA -0.145 57.947 58.100 -0.012 0.000 1.300 97 Y CB 0.142 38.590 38.460 -0.020 0.000 1.052 97 Y HN 0.363 nan 8.280 nan 0.000 0.529 98 E N 1.196 121.392 120.200 -0.007 0.000 2.398 98 E HA 0.047 4.397 4.350 0.000 0.000 0.263 98 E C -0.384 176.169 176.600 -0.078 0.000 1.046 98 E CA -0.166 56.218 56.400 -0.026 0.000 0.908 98 E CB 0.641 30.381 29.700 0.065 0.000 0.963 98 E HN 0.246 nan 8.360 nan 0.000 0.431 99 M N 1.920 121.478 119.600 -0.070 0.000 2.200 99 M HA 0.114 4.594 4.480 0.000 0.000 0.355 99 M C -0.001 176.289 176.300 -0.017 0.000 1.283 99 M CA 0.662 55.921 55.300 -0.069 0.000 1.124 99 M CB 0.862 33.426 32.600 -0.061 0.000 1.625 99 M HN 0.396 nan 8.290 nan 0.000 0.463 100 T N 3.659 118.189 114.554 -0.040 0.000 2.896 100 T HA 0.591 4.941 4.350 0.000 0.000 0.297 100 T C -0.846 173.813 174.700 -0.068 0.000 1.108 100 T CA -0.746 61.336 62.100 -0.030 0.000 1.004 100 T CB 1.609 70.449 68.868 -0.046 0.000 1.159 100 T HN 0.485 nan 8.240 nan 0.000 0.499 101 M N 2.975 122.540 119.600 -0.057 0.000 2.043 101 M HA 0.413 4.893 4.480 0.000 0.000 0.322 101 M C -0.322 175.954 176.300 -0.040 0.000 0.962 101 M CA -0.392 54.781 55.300 -0.211 0.000 0.927 101 M CB 1.186 33.416 32.600 -0.617 0.000 1.466 101 M HN 0.410 nan 8.290 nan 0.000 0.412 102 R N 1.624 122.088 120.500 -0.059 0.000 2.308 102 R HA 0.657 4.997 4.340 0.000 0.000 0.305 102 R C -0.758 175.572 176.300 0.049 0.000 1.053 102 R CA -0.340 55.771 56.100 0.018 0.000 0.957 102 R CB 1.144 31.440 30.300 -0.006 0.000 1.022 102 R HN 0.388 nan 8.270 nan 0.000 0.461 103 V N 4.646 124.650 119.914 0.149 0.000 2.509 103 V HA 0.164 4.284 4.120 0.000 0.000 0.289 103 V C 0.147 176.336 176.094 0.158 0.000 1.026 103 V CA -0.870 61.550 62.300 0.200 0.000 0.872 103 V CB 1.183 33.224 31.823 0.364 0.000 1.017 103 V HN 0.895 nan 8.190 nan 0.000 0.436 104 K N 2.233 122.692 120.400 0.097 0.000 1.699 104 K HA -0.288 4.032 4.320 0.000 0.000 0.127 104 K C 1.211 177.841 176.600 0.049 0.000 1.157 104 K CA 2.021 58.346 56.287 0.063 0.000 0.341 104 K CB -0.815 31.723 32.500 0.063 0.000 0.645 104 K HN 0.887 nan 8.250 nan 0.000 0.848 105 D N 2.018 122.443 120.400 0.041 0.000 2.194 105 D HA -0.063 4.578 4.640 0.000 0.000 0.204 105 D C 0.150 176.453 176.300 0.005 0.000 0.964 105 D CA 1.197 55.209 54.000 0.019 0.000 0.846 105 D CB -0.047 40.761 40.800 0.013 0.000 0.962 105 D HN 0.220 nan 8.370 nan 0.000 0.490 106 K N 0.755 121.166 120.400 0.019 0.000 2.258 106 K HA 0.377 4.697 4.320 0.000 0.000 0.264 106 K C -0.329 176.239 176.600 -0.053 0.000 1.007 106 K CA -0.529 55.729 56.287 -0.048 0.000 0.941 106 K CB 2.430 34.924 32.500 -0.009 0.000 0.966 106 K HN -0.037 nan 8.250 nan 0.000 0.480 107 V N 3.029 122.816 119.914 -0.213 0.000 2.686 107 V HA 0.415 4.535 4.120 0.000 0.000 0.306 107 V C -1.846 174.055 176.094 -0.322 0.000 1.065 107 V CA -0.733 61.480 62.300 -0.145 0.000 0.894 107 V CB 1.243 33.002 31.823 -0.107 0.000 1.004 107 V HN 0.651 nan 8.190 nan 0.000 0.424 108 Y N 3.659 123.953 120.300 -0.009 0.000 2.499 108 Y HA 0.572 5.122 4.550 0.000 0.000 0.347 108 Y C 0.252 176.153 175.900 0.001 0.000 0.987 108 Y CA -0.738 57.385 58.100 0.038 0.000 1.044 108 Y CB 1.612 40.188 38.460 0.194 0.000 1.245 108 Y HN 0.693 nan 8.280 nan 0.000 0.461 109 H N 1.804 120.996 119.070 0.204 0.000 2.815 109 H HA -0.020 4.536 4.556 0.000 0.000 0.350 109 H C 0.872 176.310 175.328 0.183 0.000 1.080 109 H CA -0.000 56.130 56.048 0.137 0.000 1.433 109 H CB 0.931 30.759 29.762 0.111 0.000 1.432 109 H HN 0.673 nan 8.280 nan 0.000 0.592 110 L N 2.296 123.663 121.223 0.241 0.000 2.051 110 L HA -0.226 4.114 4.340 0.000 0.000 0.214 110 L C 1.981 179.007 176.870 0.260 0.000 1.076 110 L CA 1.843 56.794 54.840 0.186 0.000 0.758 110 L CB -0.373 41.736 42.059 0.083 0.000 0.890 110 L HN 0.676 nan 8.230 nan 0.000 0.433 111 E N -1.589 118.743 120.200 0.220 0.000 2.338 111 E HA -0.144 4.206 4.350 0.000 0.000 0.197 111 E C 2.075 178.881 176.600 0.343 0.000 1.007 111 E CA 1.045 57.593 56.400 0.247 0.000 0.849 111 E CB -0.300 29.462 29.700 0.103 0.000 0.774 111 E HN 0.614 nan 8.360 nan 0.000 0.506 112 C N -0.283 119.207 119.300 0.316 0.000 2.594 112 C HA 0.197 4.658 4.460 0.000 0.000 0.265 112 C C 0.937 176.050 174.990 0.204 0.000 1.351 112 C CA -0.641 58.543 59.018 0.277 0.000 1.744 112 C CB -1.201 26.762 27.740 0.371 0.000 1.890 112 C HN 0.292 nan 8.230 nan 0.000 0.551 113 F N 4.570 124.568 119.950 0.079 0.000 2.651 113 F HA 0.263 4.790 4.527 0.000 0.000 0.347 113 F C 0.718 176.506 175.800 -0.019 0.000 1.284 113 F CA 0.040 57.974 58.000 -0.110 0.000 1.175 113 F CB -0.761 38.169 39.000 -0.116 0.000 1.542 113 F HN 0.286 nan 8.300 nan 0.000 0.661 114 K N 3.267 123.431 120.400 -0.394 0.000 2.508 114 K HA 0.443 4.764 4.320 0.000 0.000 0.260 114 K C -1.288 175.091 176.600 -0.368 0.000 0.949 114 K CA -1.081 54.919 56.287 -0.477 0.000 0.834 114 K CB 0.978 33.026 32.500 -0.753 0.000 1.365 114 K HN 0.234 nan 8.250 nan 0.000 0.437 115 C N 2.139 121.204 119.300 -0.391 0.000 2.648 115 C HA 0.330 4.790 4.460 0.000 0.000 0.415 115 C C 1.897 176.697 174.990 -0.316 0.000 1.366 115 C CA 0.394 59.237 59.018 -0.292 0.000 1.756 115 C CB -0.934 26.635 27.740 -0.285 0.000 2.549 115 C HN 0.937 nan 8.230 nan 0.000 0.597 116 A N 4.979 127.563 122.820 -0.394 0.000 1.978 116 A HA 0.049 4.369 4.320 0.000 0.000 0.220 116 A C 2.229 179.668 177.584 -0.241 0.000 1.170 116 A CA 2.369 54.184 52.037 -0.370 0.000 0.636 116 A CB -0.720 17.908 19.000 -0.620 0.000 0.810 116 A HN 1.386 nan 8.150 nan 0.000 0.448 117 A N -0.487 122.148 122.820 -0.309 0.000 1.832 117 A HA -0.089 4.231 4.320 0.000 0.000 0.214 117 A C 2.356 179.947 177.584 0.010 0.000 1.242 117 A CA 1.549 53.611 52.037 0.041 0.000 0.603 117 A CB -1.345 17.714 19.000 0.098 0.000 0.902 117 A HN 1.205 nan 8.150 nan 0.000 0.455 118 C N -2.079 117.181 119.300 -0.067 0.000 2.562 118 C HA 0.398 4.858 4.460 0.000 0.000 0.266 118 C C 1.213 176.130 174.990 -0.120 0.000 1.382 118 C CA 0.490 59.462 59.018 -0.077 0.000 1.742 118 C CB -1.463 26.224 27.740 -0.088 0.000 1.812 118 C HN 0.671 nan 8.230 nan 0.000 0.559 119 Q N 0.043 119.741 119.800 -0.169 0.000 2.452 119 Q HA -0.277 4.064 4.340 0.000 0.000 0.248 119 Q C 0.239 176.056 176.000 -0.304 0.000 0.874 119 Q CA 1.739 57.417 55.803 -0.209 0.000 1.208 119 Q CB -1.544 27.124 28.738 -0.116 0.000 1.569 119 Q HN 0.946 nan 8.270 nan 0.000 0.579 120 K N 1.233 121.420 120.400 -0.356 0.000 2.326 120 K HA 0.150 4.470 4.320 0.000 0.000 0.275 120 K C -0.508 175.689 176.600 -0.672 0.000 1.018 120 K CA -0.392 55.649 56.287 -0.410 0.000 0.962 120 K CB 0.627 32.894 32.500 -0.390 0.000 0.953 120 K HN 0.121 nan 8.250 nan 0.000 0.475 121 H N 2.749 121.591 119.070 -0.379 0.000 2.482 121 H HA 0.219 4.775 4.556 0.000 0.000 0.344 121 H C -0.321 174.775 175.328 -0.387 0.000 1.151 121 H CA -0.152 55.718 56.048 -0.296 0.000 1.300 121 H CB 0.685 30.397 29.762 -0.084 0.000 1.494 121 H HN 0.447 nan 8.280 nan 0.000 0.542 122 F N -0.246 119.782 119.950 0.130 0.000 2.410 122 F HA 0.330 4.857 4.527 0.000 0.000 0.324 122 F C 0.513 176.367 175.800 0.090 0.000 1.093 122 F CA -0.370 57.686 58.000 0.093 0.000 1.028 122 F CB 0.974 40.047 39.000 0.122 0.000 1.309 122 F HN 0.299 nan 8.300 nan 0.000 0.499 123 C N 0.527 120.002 119.300 0.291 0.000 2.667 123 C HA 0.567 5.027 4.460 0.000 0.000 0.323 123 C C -0.160 174.917 174.990 0.146 0.000 1.214 123 C CA -1.098 58.018 59.018 0.163 0.000 1.721 123 C CB 1.759 29.566 27.740 0.111 0.000 2.275 123 C HN 0.487 nan 8.230 nan 0.000 0.491 124 V N 2.772 122.736 119.914 0.083 0.000 2.617 124 V HA 0.382 4.502 4.120 0.000 0.000 0.304 124 V C 1.356 177.491 176.094 0.069 0.000 1.040 124 V CA 2.692 65.025 62.300 0.056 0.000 1.149 124 V CB 0.514 32.352 31.823 0.026 0.000 0.914 124 V HN 1.356 nan 8.190 nan 0.000 0.487 125 G N 4.114 112.956 108.800 0.071 0.000 2.234 125 G HA2 -0.190 3.770 3.960 0.000 0.000 0.235 125 G HA3 -0.190 3.770 3.960 0.000 0.000 0.235 125 G C 0.040 175.001 174.900 0.101 0.000 0.997 125 G CA 0.063 45.206 45.100 0.071 0.000 0.623 125 G HN 0.667 nan 8.290 nan 0.000 0.514 126 D N 0.916 121.405 120.400 0.150 0.000 2.400 126 D HA 0.441 5.081 4.640 0.000 0.000 0.238 126 D C 1.009 177.434 176.300 0.209 0.000 1.157 126 D CA 0.314 54.439 54.000 0.209 0.000 0.889 126 D CB 0.392 41.406 40.800 0.357 0.000 1.199 126 D HN 0.418 nan 8.370 nan 0.000 0.436 127 R N 1.351 121.967 120.500 0.195 0.000 2.445 127 R HA 0.462 4.802 4.340 0.000 0.000 0.308 127 R C -0.684 175.724 176.300 0.179 0.000 0.961 127 R CA -0.836 55.341 56.100 0.128 0.000 0.862 127 R CB 1.309 31.640 30.300 0.053 0.000 1.144 127 R HN 0.521 nan 8.270 nan 0.000 0.447 128 Y N 0.040 120.283 120.300 -0.094 0.000 2.609 128 Y HA 0.704 5.254 4.550 0.000 0.000 0.342 128 Y C -1.584 174.238 175.900 -0.130 0.000 1.058 128 Y CA -1.612 56.395 58.100 -0.155 0.000 1.055 128 Y CB 1.324 39.483 38.460 -0.502 0.000 1.292 128 Y HN 0.403 nan 8.280 nan 0.000 0.476 129 L N 2.822 123.944 121.223 -0.168 0.000 2.346 129 L HA 0.627 4.968 4.340 0.000 0.000 0.276 129 L C -1.683 175.125 176.870 -0.103 0.000 1.006 129 L CA -0.968 53.748 54.840 -0.206 0.000 0.817 129 L CB 1.789 43.776 42.059 -0.119 0.000 1.272 129 L HN 0.806 nan 8.230 nan 0.000 0.421 130 L N 6.678 127.843 121.223 -0.096 0.000 2.264 130 L HA 0.568 4.909 4.340 0.000 0.000 0.287 130 L C -0.759 176.123 176.870 0.020 0.000 1.039 130 L CA -0.212 54.639 54.840 0.019 0.000 0.829 130 L CB 0.750 42.860 42.059 0.085 0.000 1.211 130 L HN 0.619 nan 8.230 nan 0.000 0.427 131 I N 3.290 123.882 120.570 0.037 0.000 2.354 131 I HA 0.619 4.789 4.170 0.000 0.000 0.286 131 I C 0.317 176.502 176.117 0.114 0.000 1.007 131 I CA -0.171 61.181 61.300 0.086 0.000 1.167 131 I CB 0.832 38.924 38.000 0.154 0.000 1.320 131 I HN 0.726 nan 8.210 nan 0.000 0.458 132 N N 4.269 123.028 118.700 0.097 0.000 1.347 132 N HA -0.304 4.436 4.740 0.000 0.000 0.148 132 N C 0.885 176.465 175.510 0.117 0.000 0.780 132 N CA 2.097 55.206 53.050 0.098 0.000 1.015 132 N CB -1.312 37.242 38.487 0.112 0.000 1.262 132 N HN 0.962 nan 8.380 nan 0.000 0.496 133 S N 0.401 116.182 115.700 0.135 0.000 2.593 133 S HA 0.242 4.712 4.470 0.000 0.000 0.236 133 S C -0.501 174.234 174.600 0.223 0.000 0.991 133 S CA -0.418 57.898 58.200 0.193 0.000 0.963 133 S CB 0.300 63.579 63.200 0.131 0.000 0.865 133 S HN 0.366 nan 8.310 nan 0.000 0.488 134 D N 2.285 122.761 120.400 0.126 0.000 2.225 134 D HA 0.305 4.945 4.640 0.000 0.000 0.248 134 D C -0.285 175.946 176.300 -0.115 0.000 1.096 134 D CA -0.280 53.725 54.000 0.007 0.000 0.863 134 D CB 1.237 42.051 40.800 0.023 0.000 1.156 134 D HN 0.206 nan 8.370 nan 0.000 0.450 135 I N 2.653 123.068 120.570 -0.258 0.000 2.304 135 I HA 0.174 4.344 4.170 0.000 0.000 0.291 135 I C 0.052 175.979 176.117 -0.316 0.000 1.018 135 I CA -0.532 60.563 61.300 -0.340 0.000 1.260 135 I CB 1.091 38.644 38.000 -0.745 0.000 1.390 135 I HN -0.023 nan 8.210 nan 0.000 0.475 136 V N 6.212 125.995 119.914 -0.220 0.000 2.443 136 V HA 0.230 4.350 4.120 0.000 0.000 0.293 136 V C 0.334 176.428 176.094 -0.001 0.000 1.021 136 V CA -0.891 61.252 62.300 -0.262 0.000 0.848 136 V CB 1.815 33.311 31.823 -0.545 0.000 0.998 136 V HN 0.957 nan 8.190 nan 0.000 0.424 137 C N 2.310 121.682 119.300 0.121 0.000 2.703 137 C HA 0.276 4.736 4.460 0.000 0.000 0.411 137 C C 1.955 177.022 174.990 0.129 0.000 1.290 137 C CA 0.030 59.204 59.018 0.260 0.000 2.054 137 C CB 0.169 28.016 27.740 0.179 0.000 2.732 137 C HN 1.061 nan 8.230 nan 0.000 0.650 138 E N 0.625 120.914 120.200 0.149 0.000 2.114 138 E HA -0.298 4.052 4.350 0.000 0.000 0.199 138 E C 2.153 178.824 176.600 0.119 0.000 1.008 138 E CA 2.397 58.863 56.400 0.111 0.000 0.810 138 E CB -0.193 29.570 29.700 0.105 0.000 0.739 138 E HN 0.907 nan 8.360 nan 0.000 0.456 139 Q N 0.657 120.514 119.800 0.095 0.000 2.124 139 Q HA -0.160 4.181 4.340 0.000 0.000 0.202 139 Q C 0.728 176.791 176.000 0.105 0.000 0.977 139 Q CA 2.074 57.926 55.803 0.082 0.000 0.850 139 Q CB -0.088 28.676 28.738 0.043 0.000 0.901 139 Q HN 0.278 nan 8.270 nan 0.000 0.429 140 D N -0.739 119.715 120.400 0.090 0.000 2.328 140 D HA 0.126 4.766 4.640 0.000 0.000 0.221 140 D C 1.331 177.726 176.300 0.158 0.000 1.072 140 D CA 0.020 54.086 54.000 0.111 0.000 0.850 140 D CB 0.050 40.885 40.800 0.058 0.000 0.922 140 D HN 0.349 nan 8.370 nan 0.000 0.516 141 I N 0.064 120.724 120.570 0.150 0.000 2.076 141 I HA -0.357 3.813 4.170 0.000 0.000 0.237 141 I C 1.902 178.102 176.117 0.139 0.000 1.059 141 I CA 1.395 62.758 61.300 0.105 0.000 1.317 141 I CB -0.423 37.583 38.000 0.010 0.000 1.037 141 I HN 0.031 nan 8.210 nan 0.000 0.398 142 Y N 0.851 121.207 120.300 0.093 0.000 2.207 142 Y HA -0.265 4.285 4.550 0.000 0.000 0.287 142 Y C 2.419 178.376 175.900 0.094 0.000 1.156 142 Y CA 1.388 59.536 58.100 0.080 0.000 1.182 142 Y CB -0.426 38.065 38.460 0.051 0.000 0.979 142 Y HN 0.222 nan 8.280 nan 0.000 0.521 143 E N -1.685 118.676 120.200 0.269 0.000 2.478 143 E HA -0.166 4.184 4.350 0.000 0.000 0.198 143 E C 1.379 178.114 176.600 0.225 0.000 1.046 143 E CA 0.520 57.039 56.400 0.199 0.000 0.870 143 E CB -0.111 29.692 29.700 0.172 0.000 0.818 143 E HN 0.536 nan 8.360 nan 0.000 0.527 144 W N -0.318 121.004 121.300 0.036 0.000 2.870 144 W HA 0.162 4.823 4.660 0.000 0.000 0.358 144 W C 0.460 176.975 176.519 -0.007 0.000 1.043 144 W CA 0.389 57.741 57.345 0.012 0.000 1.692 144 W CB 0.831 30.297 29.460 0.010 0.000 1.100 144 W HN -0.008 nan 8.180 nan 0.000 0.557 145 T N 0.352 114.997 114.554 0.152 0.000 2.988 145 T HA -0.027 4.323 4.350 0.000 0.000 0.240 145 T C 1.653 176.359 174.700 0.009 0.000 1.014 145 T CA 0.959 63.090 62.100 0.050 0.000 1.155 145 T CB 0.178 69.024 68.868 -0.036 0.000 0.872 145 T HN -0.092 nan 8.240 nan 0.000 0.440 146 K N 0.936 121.356 120.400 0.033 0.000 2.057 146 K HA -0.001 4.319 4.320 0.000 0.000 0.207 146 K C 0.758 177.343 176.600 -0.025 0.000 1.049 146 K CA 0.988 57.287 56.287 0.020 0.000 0.931 146 K CB -0.262 32.268 32.500 0.051 0.000 0.714 146 K HN 0.456 nan 8.250 nan 0.000 0.440 147 I N -3.941 116.594 120.570 -0.059 0.000 3.108 147 I HA 0.344 4.514 4.170 0.000 0.000 0.312 147 I C -0.025 175.927 176.117 -0.274 0.000 1.095 147 I CA -0.992 60.230 61.300 -0.129 0.000 1.000 147 I CB 1.609 39.544 38.000 -0.107 0.000 1.229 147 I HN -0.020 nan 8.210 nan 0.000 0.454 148 N N 1.360 119.851 118.700 -0.349 0.000 2.708 148 N HA -0.145 4.596 4.740 0.000 0.000 0.251 148 N C -0.102 175.094 175.510 -0.523 0.000 1.123 148 N CA 1.456 54.155 53.050 -0.584 0.000 0.739 148 N CB -0.948 36.861 38.487 -1.130 0.000 1.113 148 N HN 1.605 nan 8.380 nan 0.000 0.561 149 G N 0.000 108.643 108.800 -0.262 0.000 5.446 149 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 149 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 149 G CA 0.000 45.031 45.100 -0.116 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925