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 3phw_1_E DATA FIRST_RESID 4 DATA SEQUENCE LRSLDWTQVI AGQYVSNPRF NISDYFEIVR QPGDGNCFYH SIAELTMPNK DATA SEQUENCE TDHSYHYIKR LTESAARKYY QEEPEARLVG LSLEDYLKRM LSDNEWGSTL DATA SEQUENCE EASMLAKEMG ITIIIWTVXX XDEVEAGIKF GDGDVFTAVN LLHSGQTHFD DATA SEQUENCE ALRILPQF 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.794 176.870 -0.126 0.000 1.165 4 L CA 0.000 54.611 54.840 -0.381 0.000 0.813 4 L CB 0.000 41.779 42.059 -0.466 0.000 0.961 5 R N 0.852 121.408 120.500 0.095 0.000 2.189 5 R HA 0.047 4.387 4.340 0.001 0.000 0.218 5 R C 2.082 178.415 176.300 0.055 0.000 1.074 5 R CA 1.409 57.613 56.100 0.173 0.000 0.991 5 R CB -0.258 30.149 30.300 0.179 0.000 0.883 5 R HN 0.465 nan 8.270 nan 0.000 0.457 6 S N 0.269 115.951 115.700 -0.029 0.000 2.607 6 S HA 0.061 4.532 4.470 0.001 0.000 0.224 6 S C 0.994 175.548 174.600 -0.078 0.000 0.969 6 S CA -0.155 58.016 58.200 -0.049 0.000 0.927 6 S CB -0.347 62.806 63.200 -0.077 0.000 0.772 6 S HN 0.128 nan 8.310 nan 0.000 0.533 7 L N 2.613 123.779 121.223 -0.095 0.000 2.559 7 L HA 0.161 4.501 4.340 0.001 0.000 0.274 7 L C 0.187 176.929 176.870 -0.213 0.000 1.205 7 L CA 0.031 54.749 54.840 -0.204 0.000 0.907 7 L CB 0.047 42.001 42.059 -0.175 0.000 1.153 7 L HN 0.206 nan 8.230 nan 0.000 0.490 8 D N 4.098 124.321 120.400 -0.294 0.000 2.467 8 D HA 0.195 4.835 4.640 0.001 0.000 0.220 8 D C -0.996 175.158 176.300 -0.243 0.000 1.103 8 D CA -0.313 53.584 54.000 -0.173 0.000 0.886 8 D CB 0.309 41.050 40.800 -0.100 0.000 1.025 8 D HN 0.169 nan 8.370 nan 0.000 0.514 9 W N 2.562 123.874 121.300 0.020 0.000 2.338 9 W HA 0.293 4.954 4.660 0.001 0.000 0.307 9 W C 0.489 177.080 176.519 0.120 0.000 1.167 9 W CA -0.648 56.722 57.345 0.043 0.000 1.208 9 W CB 1.358 30.788 29.460 -0.050 0.000 1.228 9 W HN 0.081 nan 8.180 nan 0.000 0.499 10 T N 3.486 118.249 114.554 0.349 0.000 2.758 10 T HA 0.105 4.456 4.350 0.001 0.000 0.285 10 T C -0.253 174.557 174.700 0.184 0.000 0.981 10 T CA -0.674 61.559 62.100 0.222 0.000 0.965 10 T CB 1.009 69.934 68.868 0.096 0.000 0.927 10 T HN 0.229 nan 8.240 nan 0.000 0.448 11 Q N 3.377 123.226 119.800 0.081 0.000 2.263 11 Q HA 0.155 4.495 4.340 0.001 0.000 0.270 11 Q C 0.805 176.692 176.000 -0.187 0.000 1.104 11 Q CA -0.055 55.586 55.803 -0.269 0.000 0.909 11 Q CB 0.270 28.873 28.738 -0.226 0.000 1.214 11 Q HN 0.598 nan 8.270 nan 0.000 0.400 12 V N 2.865 122.643 119.914 -0.225 0.000 2.672 12 V HA 0.432 4.553 4.120 0.001 0.000 0.242 12 V C 0.786 176.792 176.094 -0.146 0.000 1.059 12 V CA 0.557 62.773 62.300 -0.140 0.000 1.081 12 V CB -0.100 31.660 31.823 -0.105 0.000 0.752 12 V HN 0.708 nan 8.190 nan 0.000 0.472 13 I N -0.199 120.252 120.570 -0.199 0.000 3.004 13 I HA 0.709 4.880 4.170 0.001 0.000 0.305 13 I C 0.004 176.001 176.117 -0.199 0.000 1.312 13 I CA -0.820 60.386 61.300 -0.158 0.000 0.992 13 I CB 1.982 39.917 38.000 -0.109 0.000 1.282 13 I HN 0.271 nan 8.210 nan 0.000 0.449 14 A N 3.739 126.474 122.820 -0.143 0.000 2.592 14 A HA 0.321 4.641 4.320 0.001 0.000 0.250 14 A C 1.257 178.757 177.584 -0.139 0.000 1.017 14 A CA 1.206 53.165 52.037 -0.130 0.000 0.794 14 A CB -1.073 17.881 19.000 -0.076 0.000 0.917 14 A HN 1.923 nan 8.150 nan 0.000 0.515 15 G N 1.819 110.520 108.800 -0.165 0.000 2.166 15 G HA2 -0.245 3.716 3.960 0.001 0.000 0.260 15 G HA3 -0.245 3.716 3.960 0.001 0.000 0.260 15 G C 0.031 174.860 174.900 -0.118 0.000 0.986 15 G CA 0.847 45.896 45.100 -0.086 0.000 0.683 15 G HN 1.131 nan 8.290 nan 0.000 0.527 16 Q N -1.017 118.566 119.800 -0.361 0.000 2.323 16 Q HA 0.656 4.996 4.340 0.001 0.000 0.271 16 Q C -1.246 174.431 176.000 -0.539 0.000 1.048 16 Q CA -0.725 54.851 55.803 -0.380 0.000 0.792 16 Q CB 1.898 30.452 28.738 -0.307 0.000 1.280 16 Q HN 0.384 nan 8.270 nan 0.000 0.441 17 Y N -0.090 120.040 120.300 -0.284 0.000 2.536 17 Y HA 0.665 5.216 4.550 0.001 0.000 0.347 17 Y C -0.245 175.682 175.900 0.046 0.000 1.000 17 Y CA -1.099 56.948 58.100 -0.087 0.000 1.051 17 Y CB 1.960 40.366 38.460 -0.089 0.000 1.259 17 Y HN 0.290 nan 8.280 nan 0.000 0.468 18 V N 1.831 121.945 119.914 0.334 0.000 2.735 18 V HA 0.712 4.833 4.120 0.001 0.000 0.310 18 V C -0.730 175.463 176.094 0.164 0.000 1.061 18 V CA -0.726 61.720 62.300 0.244 0.000 0.913 18 V CB 2.032 33.893 31.823 0.063 0.000 1.005 18 V HN 0.866 nan 8.190 nan 0.000 0.428 19 S N 2.332 117.953 115.700 -0.132 0.000 2.627 19 S HA 0.611 5.081 4.470 0.001 0.000 0.283 19 S C -0.843 173.647 174.600 -0.184 0.000 1.127 19 S CA -0.848 57.109 58.200 -0.405 0.000 0.863 19 S CB 2.224 64.690 63.200 -1.223 0.000 1.121 19 S HN 0.608 nan 8.310 nan 0.000 0.479 20 N N 1.970 120.591 118.700 -0.132 0.000 2.646 20 N HA 0.312 5.053 4.740 0.001 0.000 0.303 20 N C -2.674 172.828 175.510 -0.013 0.000 1.921 20 N CA -0.657 52.373 53.050 -0.034 0.000 0.872 20 N CB 1.049 39.518 38.487 -0.030 0.000 1.327 20 N HN 0.581 nan 8.380 nan 0.000 0.492 21 P HA 0.288 nan 4.420 nan 0.000 0.275 21 P C -0.525 176.835 177.300 0.101 0.000 1.266 21 P CA -0.229 62.910 63.100 0.065 0.000 0.793 21 P CB 1.276 33.047 31.700 0.119 0.000 1.074 22 R N 0.261 120.831 120.500 0.118 0.000 2.451 22 R HA 0.651 4.992 4.340 0.001 0.000 0.307 22 R C -0.651 175.756 176.300 0.180 0.000 0.965 22 R CA -0.370 55.767 56.100 0.062 0.000 0.865 22 R CB 0.955 31.269 30.300 0.024 0.000 1.174 22 R HN 0.581 nan 8.270 nan 0.000 0.455 23 F N -1.519 118.395 119.950 -0.060 0.000 2.773 23 F HA 0.434 4.962 4.527 0.001 0.000 0.314 23 F C -1.477 174.325 175.800 0.003 0.000 1.160 23 F CA -1.433 56.552 58.000 -0.024 0.000 0.920 23 F CB 1.400 40.353 39.000 -0.078 0.000 1.323 23 F HN 0.218 nan 8.300 nan 0.000 0.457 24 N N 2.415 121.247 118.700 0.219 0.000 2.422 24 N HA 0.293 5.034 4.740 0.001 0.000 0.264 24 N C 0.923 176.594 175.510 0.268 0.000 1.063 24 N CA -0.690 52.426 53.050 0.110 0.000 0.959 24 N CB 1.286 39.833 38.487 0.101 0.000 1.087 24 N HN 0.500 nan 8.380 nan 0.000 0.483 25 I N 1.410 122.031 120.570 0.084 0.000 2.151 25 I HA -0.290 3.881 4.170 0.001 0.000 0.243 25 I C 2.315 178.627 176.117 0.326 0.000 1.080 25 I CA 1.659 63.110 61.300 0.251 0.000 1.339 25 I CB -1.007 37.033 38.000 0.067 0.000 1.039 25 I HN 0.605 nan 8.210 nan 0.000 0.409 26 S N -0.224 115.581 115.700 0.175 0.000 2.474 26 S HA -0.141 4.329 4.470 0.001 0.000 0.235 26 S C 1.483 176.131 174.600 0.081 0.000 0.997 26 S CA 0.874 59.153 58.200 0.132 0.000 0.949 26 S CB -0.339 62.905 63.200 0.074 0.000 0.766 26 S HN 0.337 nan 8.310 nan 0.000 0.517 27 D N 0.626 121.056 120.400 0.050 0.000 2.178 27 D HA -0.011 4.630 4.640 0.001 0.000 0.201 27 D C 0.888 176.902 176.300 -0.477 0.000 0.980 27 D CA 1.213 55.092 54.000 -0.202 0.000 0.842 27 D CB -0.134 40.504 40.800 -0.269 0.000 0.948 27 D HN 0.645 nan 8.370 nan 0.000 0.472 28 Y N -2.392 117.848 120.300 -0.100 0.000 2.452 28 Y HA 0.273 4.824 4.550 0.001 0.000 0.262 28 Y C 0.107 175.717 175.900 -0.484 0.000 1.089 28 Y CA -0.346 57.467 58.100 -0.478 0.000 1.262 28 Y CB 0.616 38.503 38.460 -0.954 0.000 1.236 28 Y HN -0.233 nan 8.280 nan 0.000 0.512 29 F N 0.744 120.777 119.950 0.138 0.000 2.538 29 F HA 0.354 4.881 4.527 0.001 0.000 0.325 29 F C 0.157 176.022 175.800 0.109 0.000 1.066 29 F CA -1.619 56.456 58.000 0.126 0.000 0.946 29 F CB 1.185 40.247 39.000 0.104 0.000 1.199 29 F HN -0.267 nan 8.300 nan 0.000 0.473 30 E N 2.763 123.149 120.200 0.310 0.000 2.229 30 E HA 0.354 4.704 4.350 0.001 0.000 0.283 30 E C -1.006 175.712 176.600 0.197 0.000 1.030 30 E CA -0.362 56.161 56.400 0.204 0.000 0.836 30 E CB 0.731 30.523 29.700 0.154 0.000 1.068 30 E HN 0.552 nan 8.360 nan 0.000 0.401 31 I N 4.642 125.297 120.570 0.142 0.000 2.352 31 I HA 0.082 4.253 4.170 0.001 0.000 0.290 31 I C -0.376 175.792 176.117 0.086 0.000 1.036 31 I CA -0.741 60.623 61.300 0.107 0.000 1.336 31 I CB 1.339 39.388 38.000 0.081 0.000 1.407 31 I HN 0.347 nan 8.210 nan 0.000 0.497 32 V N 7.376 127.339 119.914 0.082 0.000 2.288 32 V HA 0.261 4.382 4.120 0.001 0.000 0.266 32 V C 0.525 176.655 176.094 0.059 0.000 1.048 32 V CA -0.808 61.531 62.300 0.064 0.000 0.842 32 V CB 0.296 32.157 31.823 0.063 0.000 1.064 32 V HN 0.604 nan 8.190 nan 0.000 0.472 33 R N 3.535 124.066 120.500 0.051 0.000 2.590 33 R HA 0.300 4.640 4.340 0.001 0.000 0.274 33 R C -0.038 176.289 176.300 0.046 0.000 1.061 33 R CA -0.083 56.054 56.100 0.061 0.000 1.081 33 R CB 0.612 30.931 30.300 0.033 0.000 0.984 33 R HN 0.589 nan 8.270 nan 0.000 0.448 34 Q N 1.833 121.687 119.800 0.089 0.000 2.306 34 Q HA 0.484 4.825 4.340 0.001 0.000 0.269 34 Q C -2.138 173.873 176.000 0.019 0.000 1.053 34 Q CA -2.194 53.617 55.803 0.013 0.000 0.879 34 Q CB 0.774 29.524 28.738 0.020 0.000 1.344 34 Q HN 0.295 nan 8.270 nan 0.000 0.464 35 P HA 0.075 nan 4.420 nan 0.000 0.267 35 P C 0.088 177.433 177.300 0.076 0.000 1.205 35 P CA 0.070 63.119 63.100 -0.085 0.000 0.765 35 P CB 0.317 31.856 31.700 -0.268 0.000 0.828 36 G N 2.188 111.042 108.800 0.089 0.000 3.401 36 G HA2 0.172 4.133 3.960 0.001 0.000 0.251 36 G HA3 0.172 4.133 3.960 0.001 0.000 0.251 36 G C -0.224 174.748 174.900 0.121 0.000 0.960 36 G CA -0.346 44.836 45.100 0.137 0.000 1.900 36 G HN 0.505 nan 8.290 nan 0.000 0.645 37 D N -1.106 119.371 120.400 0.128 0.000 2.616 37 D HA 0.431 5.072 4.640 0.001 0.000 0.260 37 D C 1.418 177.811 176.300 0.155 0.000 1.158 37 D CA -0.440 53.636 54.000 0.127 0.000 1.085 37 D CB 0.456 41.312 40.800 0.093 0.000 1.222 37 D HN -0.085 nan 8.370 nan 0.000 0.626 38 G N -1.592 107.319 108.800 0.185 0.000 2.956 38 G HA2 -0.080 3.881 3.960 0.001 0.000 0.207 38 G HA3 -0.080 3.881 3.960 0.001 0.000 0.207 38 G C 0.373 175.386 174.900 0.188 0.000 1.162 38 G CA -0.133 45.147 45.100 0.300 0.000 0.796 38 G HN 0.536 nan 8.290 nan 0.000 0.527 39 N N -0.479 118.234 118.700 0.022 0.000 2.205 39 N HA 0.029 4.769 4.740 0.001 0.000 0.201 39 N C 2.134 177.568 175.510 -0.127 0.000 1.128 39 N CA 0.264 53.214 53.050 -0.166 0.000 0.867 39 N CB 0.169 38.140 38.487 -0.860 0.000 0.996 39 N HN 0.420 nan 8.380 nan 0.000 0.503 40 C N -0.103 119.215 119.300 0.030 0.000 2.396 40 C HA -0.197 4.263 4.460 0.001 0.000 0.277 40 C C 2.265 177.235 174.990 -0.034 0.000 1.231 40 C CA 0.241 59.271 59.018 0.021 0.000 1.775 40 C CB -1.690 25.892 27.740 -0.263 0.000 2.036 40 C HN 0.410 nan 8.230 nan 0.000 0.484 41 F N 1.812 121.596 119.950 -0.276 0.000 2.069 41 F HA -0.064 4.463 4.527 0.001 0.000 0.298 41 F C 2.382 177.858 175.800 -0.540 0.000 1.113 41 F CA 1.867 59.483 58.000 -0.639 0.000 1.214 41 F CB -0.732 37.649 39.000 -1.032 0.000 0.978 41 F HN 0.259 nan 8.300 nan 0.000 0.474 42 Y N -0.989 119.195 120.300 -0.194 0.000 2.314 42 Y HA -0.190 4.361 4.550 0.001 0.000 0.293 42 Y C 2.755 178.558 175.900 -0.162 0.000 1.129 42 Y CA 1.387 59.352 58.100 -0.225 0.000 1.201 42 Y CB -0.983 37.469 38.460 -0.014 0.000 0.999 42 Y HN 0.115 nan 8.280 nan 0.000 0.541 43 H N -0.296 118.778 119.070 0.006 0.000 2.319 43 H HA -0.152 4.404 4.556 0.001 0.000 0.297 43 H C 2.350 177.637 175.328 -0.068 0.000 1.097 43 H CA 1.700 57.739 56.048 -0.014 0.000 1.285 43 H CB -0.505 29.215 29.762 -0.070 0.000 1.368 43 H HN 0.260 nan 8.280 nan 0.000 0.495 44 S N 0.491 116.174 115.700 -0.028 0.000 2.368 44 S HA -0.081 4.389 4.470 0.001 0.000 0.224 44 S C 2.341 176.855 174.600 -0.143 0.000 1.029 44 S CA 0.725 58.871 58.200 -0.089 0.000 0.988 44 S CB -0.033 63.087 63.200 -0.133 0.000 0.838 44 S HN 0.228 nan 8.310 nan 0.000 0.462 45 I N 2.108 122.501 120.570 -0.296 0.000 2.226 45 I HA -0.164 4.006 4.170 0.001 0.000 0.245 45 I C 2.730 178.808 176.117 -0.065 0.000 1.100 45 I CA 1.276 62.427 61.300 -0.248 0.000 1.374 45 I CB -1.695 36.073 38.000 -0.388 0.000 1.057 45 I HN 0.241 nan 8.210 nan 0.000 0.413 46 A N 0.525 123.348 122.820 0.005 0.000 1.877 46 A HA -0.258 4.062 4.320 0.001 0.000 0.216 46 A C 2.261 179.887 177.584 0.070 0.000 1.186 46 A CA 1.930 54.020 52.037 0.088 0.000 0.620 46 A CB -0.686 18.412 19.000 0.164 0.000 0.822 46 A HN 0.404 nan 8.150 nan 0.000 0.443 47 E N -0.002 120.233 120.200 0.057 0.000 2.171 47 E HA -0.169 4.181 4.350 0.001 0.000 0.197 47 E C 1.548 178.175 176.600 0.045 0.000 0.997 47 E CA 1.525 57.955 56.400 0.049 0.000 0.810 47 E CB -0.291 29.433 29.700 0.040 0.000 0.738 47 E HN 0.629 nan 8.360 nan 0.000 0.467 48 L N -0.971 120.272 121.223 0.033 0.000 2.590 48 L HA 0.164 4.504 4.340 0.001 0.000 0.227 48 L C 1.700 178.596 176.870 0.044 0.000 1.099 48 L CA 0.995 55.860 54.840 0.041 0.000 0.872 48 L CB 0.234 42.312 42.059 0.032 0.000 1.088 48 L HN 0.222 nan 8.230 nan 0.000 0.479 49 T N -4.624 109.957 114.554 0.045 0.000 2.958 49 T HA 0.339 4.690 4.350 0.001 0.000 0.256 49 T C 0.537 175.273 174.700 0.059 0.000 0.983 49 T CA -0.196 61.938 62.100 0.056 0.000 0.924 49 T CB 0.321 69.229 68.868 0.066 0.000 1.136 49 T HN -0.070 nan 8.240 nan 0.000 0.506 50 M N 2.393 122.025 119.600 0.053 0.000 2.243 50 M HA 0.505 4.986 4.480 0.001 0.000 0.324 50 M C -2.834 173.476 176.300 0.017 0.000 1.031 50 M CA -2.159 53.157 55.300 0.026 0.000 0.949 50 M CB 1.792 34.412 32.600 0.034 0.000 1.615 50 M HN -0.175 nan 8.290 nan 0.000 0.430 51 P HA 0.019 nan 4.420 nan 0.000 0.265 51 P C -0.748 176.555 177.300 0.006 0.000 1.193 51 P CA 0.161 63.263 63.100 0.002 0.000 0.765 51 P CB 0.234 31.927 31.700 -0.012 0.000 0.823 52 N N 0.364 119.074 118.700 0.017 0.000 2.650 52 N HA -0.201 4.540 4.740 0.001 0.000 0.272 52 N C 0.140 175.670 175.510 0.034 0.000 1.058 52 N CA 0.880 53.944 53.050 0.023 0.000 0.765 52 N CB -0.352 38.146 38.487 0.018 0.000 0.902 52 N HN 0.526 nan 8.380 nan 0.000 0.551 53 K N 1.492 121.918 120.400 0.042 0.000 2.270 53 K HA 0.237 4.558 4.320 0.001 0.000 0.276 53 K C 0.534 177.175 176.600 0.068 0.000 1.023 53 K CA 0.282 56.606 56.287 0.061 0.000 0.955 53 K CB 0.806 33.345 32.500 0.066 0.000 0.975 53 K HN 0.455 nan 8.250 nan 0.000 0.471 54 T N -0.674 113.937 114.554 0.096 0.000 2.742 54 T HA 0.255 4.606 4.350 0.001 0.000 0.282 54 T C 0.331 175.078 174.700 0.080 0.000 1.025 54 T CA -0.761 61.392 62.100 0.089 0.000 1.020 54 T CB 0.834 69.790 68.868 0.147 0.000 1.317 54 T HN 0.448 nan 8.240 nan 0.000 0.538 55 D N -0.252 120.124 120.400 -0.040 0.000 2.371 55 D HA 0.047 4.688 4.640 0.001 0.000 0.234 55 D C 0.722 176.983 176.300 -0.065 0.000 1.049 55 D CA 0.902 54.821 54.000 -0.135 0.000 0.907 55 D CB -0.163 40.462 40.800 -0.293 0.000 0.891 55 D HN 0.678 nan 8.370 nan 0.000 0.531 56 H N -1.814 117.441 119.070 0.308 0.000 3.058 56 H HA 0.202 4.758 4.556 0.001 0.000 0.266 56 H C 1.773 177.189 175.328 0.146 0.000 1.135 56 H CA 0.019 56.233 56.048 0.276 0.000 1.174 56 H CB 0.670 30.564 29.762 0.220 0.000 1.581 56 H HN -0.095 nan 8.280 nan 0.000 0.553 57 S N 0.632 116.484 115.700 0.254 0.000 2.419 57 S HA -0.219 4.251 4.470 0.001 0.000 0.233 57 S C 1.770 176.452 174.600 0.136 0.000 1.016 57 S CA 1.213 59.519 58.200 0.176 0.000 0.974 57 S CB -0.451 62.846 63.200 0.163 0.000 0.786 57 S HN 0.692 nan 8.310 nan 0.000 0.492 58 Y N 1.627 121.961 120.300 0.056 0.000 2.256 58 Y HA -0.186 4.365 4.550 0.001 0.000 0.288 58 Y C 2.123 177.959 175.900 -0.107 0.000 1.155 58 Y CA 1.432 59.488 58.100 -0.074 0.000 1.203 58 Y CB -1.119 37.129 38.460 -0.353 0.000 0.980 58 Y HN 0.296 nan 8.280 nan 0.000 0.530 59 H N -0.700 117.931 119.070 -0.732 0.000 2.353 59 H HA -0.232 4.324 4.556 0.001 0.000 0.298 59 H C 1.948 177.177 175.328 -0.166 0.000 1.103 59 H CA 2.113 57.861 56.048 -0.500 0.000 1.293 59 H CB -0.896 28.607 29.762 -0.431 0.000 1.372 59 H HN 0.585 nan 8.280 nan 0.000 0.501 60 Y N 1.629 121.903 120.300 -0.044 0.000 2.145 60 Y HA -0.205 4.345 4.550 0.001 0.000 0.286 60 Y C 2.439 178.333 175.900 -0.010 0.000 1.145 60 Y CA 1.057 59.147 58.100 -0.016 0.000 1.148 60 Y CB -0.428 38.035 38.460 0.005 0.000 0.981 60 Y HN -0.019 nan 8.280 nan 0.000 0.507 61 I N 0.786 121.345 120.570 -0.019 0.000 2.208 61 I HA -0.318 3.852 4.170 0.001 0.000 0.245 61 I C 2.211 178.263 176.117 -0.108 0.000 1.097 61 I CA 1.652 62.916 61.300 -0.059 0.000 1.363 61 I CB -1.329 36.749 38.000 0.130 0.000 1.051 61 I HN 0.304 nan 8.210 nan 0.000 0.413 62 K N 0.255 120.536 120.400 -0.198 0.000 2.097 62 K HA -0.212 4.108 4.320 0.001 0.000 0.206 62 K C 2.194 178.668 176.600 -0.210 0.000 1.049 62 K CA 1.176 57.249 56.287 -0.356 0.000 0.933 62 K CB -0.184 32.032 32.500 -0.473 0.000 0.717 62 K HN 0.080 nan 8.250 nan 0.000 0.442 63 R N 1.875 122.266 120.500 -0.182 0.000 2.091 63 R HA -0.092 4.249 4.340 0.001 0.000 0.238 63 R C 1.914 178.108 176.300 -0.177 0.000 1.136 63 R CA 1.463 57.467 56.100 -0.160 0.000 0.959 63 R CB -0.765 29.449 30.300 -0.143 0.000 0.856 63 R HN 0.153 nan 8.270 nan 0.000 0.437 64 L N -0.085 120.977 121.223 -0.268 0.000 2.131 64 L HA -0.128 4.213 4.340 0.001 0.000 0.210 64 L C 2.066 178.898 176.870 -0.063 0.000 1.092 64 L CA 1.898 56.611 54.840 -0.213 0.000 0.759 64 L CB -0.782 41.094 42.059 -0.305 0.000 0.903 64 L HN 0.332 nan 8.230 nan 0.000 0.435 65 T N -0.973 113.566 114.554 -0.024 0.000 2.821 65 T HA -0.222 4.128 4.350 0.001 0.000 0.267 65 T C 1.769 176.507 174.700 0.063 0.000 1.046 65 T CA 1.345 63.490 62.100 0.074 0.000 1.139 65 T CB -0.073 68.879 68.868 0.140 0.000 0.871 65 T HN 0.377 nan 8.240 nan 0.000 0.454 66 E N 0.659 120.853 120.200 -0.010 0.000 2.051 66 E HA -0.157 4.194 4.350 0.001 0.000 0.192 66 E C 2.428 179.034 176.600 0.010 0.000 0.991 66 E CA 1.293 57.684 56.400 -0.015 0.000 0.799 66 E CB -0.170 29.493 29.700 -0.061 0.000 0.748 66 E HN 0.372 nan 8.360 nan 0.000 0.449 67 S N -0.353 115.343 115.700 -0.007 0.000 2.355 67 S HA -0.141 4.329 4.470 0.001 0.000 0.222 67 S C 2.047 176.661 174.600 0.024 0.000 1.031 67 S CA 1.260 59.457 58.200 -0.006 0.000 0.993 67 S CB -0.340 62.846 63.200 -0.022 0.000 0.859 67 S HN 0.437 nan 8.310 nan 0.000 0.453 68 A N 1.619 124.487 122.820 0.081 0.000 1.917 68 A HA 0.053 4.374 4.320 0.001 0.000 0.219 68 A C 2.455 180.168 177.584 0.215 0.000 1.182 68 A CA 2.160 54.317 52.037 0.200 0.000 0.633 68 A CB -1.519 17.620 19.000 0.231 0.000 0.819 68 A HN 0.770 nan 8.150 nan 0.000 0.448 69 A N -0.164 122.770 122.820 0.189 0.000 1.841 69 A HA -0.205 4.115 4.320 0.001 0.000 0.216 69 A C 2.175 179.849 177.584 0.152 0.000 1.199 69 A CA 1.624 53.798 52.037 0.228 0.000 0.621 69 A CB -0.666 18.496 19.000 0.270 0.000 0.835 69 A HN 0.528 nan 8.150 nan 0.000 0.445 70 R N -0.563 119.980 120.500 0.071 0.000 2.204 70 R HA -0.206 4.135 4.340 0.001 0.000 0.253 70 R C 2.191 178.474 176.300 -0.028 0.000 1.172 70 R CA 1.797 57.911 56.100 0.024 0.000 0.994 70 R CB -0.303 29.992 30.300 -0.008 0.000 0.874 70 R HN 0.638 nan 8.270 nan 0.000 0.462 71 K N -0.934 119.401 120.400 -0.107 0.000 2.284 71 K HA -0.054 4.266 4.320 0.001 0.000 0.198 71 K C 0.648 176.981 176.600 -0.445 0.000 1.048 71 K CA 0.854 56.931 56.287 -0.349 0.000 0.987 71 K CB 0.411 32.565 32.500 -0.575 0.000 0.800 71 K HN 0.104 nan 8.250 nan 0.000 0.486 72 Y N -2.563 117.772 120.300 0.058 0.000 2.435 72 Y HA 0.056 4.606 4.550 0.001 0.000 0.270 72 Y C 1.352 177.268 175.900 0.026 0.000 1.093 72 Y CA -0.739 57.380 58.100 0.032 0.000 1.226 72 Y CB -0.277 38.196 38.460 0.021 0.000 1.289 72 Y HN 0.004 nan 8.280 nan 0.000 0.529 73 Y N 2.017 122.359 120.300 0.071 0.000 2.181 73 Y HA -0.329 4.222 4.550 0.001 0.000 0.284 73 Y C 2.129 177.995 175.900 -0.057 0.000 1.179 73 Y CA 2.078 60.148 58.100 -0.051 0.000 1.179 73 Y CB -0.054 38.340 38.460 -0.110 0.000 0.973 73 Y HN 0.073 nan 8.280 nan 0.000 0.519 74 Q N 0.383 120.180 119.800 -0.005 0.000 2.096 74 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 74 Q C 1.489 177.408 176.000 -0.135 0.000 0.982 74 Q CA 2.061 57.815 55.803 -0.081 0.000 0.850 74 Q CB -0.427 28.320 28.738 0.013 0.000 0.901 74 Q HN 0.695 nan 8.270 nan 0.000 0.422 75 E N 0.748 120.910 120.200 -0.062 0.000 2.465 75 E HA 0.067 4.417 4.350 0.001 0.000 0.195 75 E C -0.334 176.224 176.600 -0.069 0.000 1.028 75 E CA -0.148 56.224 56.400 -0.046 0.000 0.899 75 E CB 0.470 30.180 29.700 0.017 0.000 1.032 75 E HN 0.243 nan 8.360 nan 0.000 0.468 76 E N 1.539 121.659 120.200 -0.133 0.000 2.194 76 E HA 0.075 4.425 4.350 0.001 0.000 0.284 76 E C -1.826 174.675 176.600 -0.165 0.000 1.035 76 E CA -1.982 54.335 56.400 -0.138 0.000 0.836 76 E CB 1.350 30.956 29.700 -0.156 0.000 1.070 76 E HN -0.029 nan 8.360 nan 0.000 0.401 77 P HA -0.203 nan 4.420 nan 0.000 0.216 77 P C 1.250 178.491 177.300 -0.098 0.000 1.153 77 P CA 1.200 64.245 63.100 -0.092 0.000 0.858 77 P CB 0.369 32.033 31.700 -0.060 0.000 0.789 78 E N -0.204 119.944 120.200 -0.086 0.000 2.204 78 E HA -0.150 4.201 4.350 0.001 0.000 0.194 78 E C 1.889 178.421 176.600 -0.113 0.000 0.989 78 E CA 0.964 57.323 56.400 -0.070 0.000 0.824 78 E CB -0.636 29.044 29.700 -0.034 0.000 0.756 78 E HN 0.066 nan 8.360 nan 0.000 0.477 79 A N 1.206 123.896 122.820 -0.218 0.000 2.024 79 A HA -0.197 4.123 4.320 0.001 0.000 0.220 79 A C 2.018 179.462 177.584 -0.233 0.000 1.164 79 A CA 1.329 53.154 52.037 -0.354 0.000 0.643 79 A CB -0.493 17.993 19.000 -0.858 0.000 0.806 79 A HN 0.228 nan 8.150 nan 0.000 0.451 80 R N -0.747 119.652 120.500 -0.170 0.000 2.241 80 R HA -0.006 4.334 4.340 0.001 0.000 0.224 80 R C 1.272 177.542 176.300 -0.050 0.000 1.101 80 R CA 0.688 56.728 56.100 -0.101 0.000 0.995 80 R CB -0.260 29.990 30.300 -0.083 0.000 0.870 80 R HN 0.362 nan 8.270 nan 0.000 0.463 81 L N 0.181 121.380 121.223 -0.040 0.000 2.313 81 L HA -0.041 4.299 4.340 0.001 0.000 0.214 81 L C 2.133 179.015 176.870 0.020 0.000 1.119 81 L CA 1.118 55.954 54.840 -0.006 0.000 0.809 81 L CB -0.458 41.602 42.059 0.002 0.000 0.933 81 L HN -0.000 nan 8.230 nan 0.000 0.449 82 V N -0.209 119.722 119.914 0.029 0.000 2.407 82 V HA 0.053 4.173 4.120 0.001 0.000 0.245 82 V C 2.141 178.287 176.094 0.087 0.000 1.041 82 V CA 1.436 63.789 62.300 0.088 0.000 1.040 82 V CB -0.668 31.252 31.823 0.161 0.000 0.671 82 V HN 0.585 nan 8.190 nan 0.000 0.455 83 G N 0.086 108.924 108.800 0.063 0.000 2.347 83 G HA2 -0.291 3.670 3.960 0.001 0.000 0.247 83 G HA3 -0.291 3.670 3.960 0.001 0.000 0.247 83 G C 0.293 175.250 174.900 0.094 0.000 1.037 83 G CA 0.478 45.612 45.100 0.057 0.000 0.622 83 G HN 0.445 nan 8.290 nan 0.000 0.521 84 L N 2.104 123.415 121.223 0.146 0.000 2.467 84 L HA 0.439 4.779 4.340 0.001 0.000 0.270 84 L C 1.587 178.580 176.870 0.206 0.000 1.205 84 L CA 0.158 55.092 54.840 0.158 0.000 0.828 84 L CB 0.661 42.825 42.059 0.175 0.000 1.101 84 L HN 0.533 nan 8.230 nan 0.000 0.479 85 S N 1.206 116.992 115.700 0.143 0.000 2.593 85 S HA 0.101 4.571 4.470 0.001 0.000 0.269 85 S C 0.835 175.513 174.600 0.130 0.000 1.334 85 S CA -0.771 57.519 58.200 0.149 0.000 1.015 85 S CB 1.166 64.416 63.200 0.082 0.000 0.912 85 S HN 0.571 nan 8.310 nan 0.000 0.541 86 L N 1.289 122.600 121.223 0.147 0.000 1.997 86 L HA -0.158 4.182 4.340 0.001 0.000 0.216 86 L C 2.316 179.144 176.870 -0.070 0.000 1.074 86 L CA 2.062 56.873 54.840 -0.049 0.000 0.763 86 L CB -1.305 40.813 42.059 0.100 0.000 0.890 86 L HN 0.902 nan 8.230 nan 0.000 0.434 87 E N -0.803 119.391 120.200 -0.011 0.000 2.150 87 E HA -0.200 4.151 4.350 0.001 0.000 0.193 87 E C 1.598 178.177 176.600 -0.035 0.000 0.985 87 E CA 1.215 57.600 56.400 -0.025 0.000 0.814 87 E CB -0.170 29.524 29.700 -0.010 0.000 0.752 87 E HN 0.616 nan 8.360 nan 0.000 0.466 88 D N -0.346 120.048 120.400 -0.009 0.000 2.277 88 D HA -0.104 4.537 4.640 0.001 0.000 0.208 88 D C 1.449 177.739 176.300 -0.016 0.000 0.962 88 D CA 0.457 54.453 54.000 -0.008 0.000 0.865 88 D CB -0.128 40.685 40.800 0.022 0.000 0.939 88 D HN 0.213 nan 8.370 nan 0.000 0.510 89 Y N 1.276 121.471 120.300 -0.175 0.000 2.184 89 Y HA -0.069 4.481 4.550 0.001 0.000 0.290 89 Y C 1.811 177.593 175.900 -0.196 0.000 1.129 89 Y CA 1.266 59.221 58.100 -0.242 0.000 1.144 89 Y CB -0.414 37.673 38.460 -0.623 0.000 0.995 89 Y HN -0.116 nan 8.280 nan 0.000 0.513 90 L N 0.224 121.213 121.223 -0.390 0.000 2.083 90 L HA -0.208 4.133 4.340 0.001 0.000 0.209 90 L C 2.470 179.166 176.870 -0.290 0.000 1.083 90 L CA 1.690 56.296 54.840 -0.391 0.000 0.752 90 L CB -0.584 41.367 42.059 -0.180 0.000 0.899 90 L HN 0.100 nan 8.230 nan 0.000 0.433 91 K N 0.489 120.773 120.400 -0.194 0.000 2.025 91 K HA -0.175 4.145 4.320 0.001 0.000 0.207 91 K C 2.247 178.761 176.600 -0.142 0.000 1.049 91 K CA 1.408 57.615 56.287 -0.134 0.000 0.933 91 K CB -0.169 32.281 32.500 -0.084 0.000 0.714 91 K HN 0.038 nan 8.250 nan 0.000 0.438 92 R N -0.413 119.988 120.500 -0.165 0.000 2.075 92 R HA -0.046 4.295 4.340 0.001 0.000 0.232 92 R C 2.261 178.460 176.300 -0.169 0.000 1.126 92 R CA 1.469 57.488 56.100 -0.135 0.000 0.963 92 R CB -0.222 30.019 30.300 -0.099 0.000 0.858 92 R HN 0.240 nan 8.270 nan 0.000 0.435 93 M N 0.691 120.096 119.600 -0.325 0.000 2.159 93 M HA -0.144 4.337 4.480 0.001 0.000 0.263 93 M C 1.652 177.840 176.300 -0.187 0.000 1.063 93 M CA 1.677 56.790 55.300 -0.312 0.000 1.110 93 M CB -0.199 32.016 32.600 -0.642 0.000 1.374 93 M HN 0.263 nan 8.290 nan 0.000 0.411 94 L N -0.129 120.982 121.223 -0.187 0.000 2.313 94 L HA 0.003 4.344 4.340 0.001 0.000 0.214 94 L C 0.894 177.730 176.870 -0.056 0.000 1.119 94 L CA -0.288 54.476 54.840 -0.128 0.000 0.809 94 L CB -0.417 41.570 42.059 -0.120 0.000 0.933 94 L HN 0.088 nan 8.230 nan 0.000 0.449 95 S N 0.746 116.418 115.700 -0.047 0.000 2.546 95 S HA -0.057 4.414 4.470 0.001 0.000 0.290 95 S C 0.104 174.725 174.600 0.035 0.000 1.290 95 S CA -0.350 57.846 58.200 -0.006 0.000 1.069 95 S CB 0.411 63.602 63.200 -0.016 0.000 0.846 95 S HN 0.217 nan 8.310 nan 0.000 0.495 96 D N 1.990 122.430 120.400 0.068 0.000 2.478 96 D HA -0.035 4.606 4.640 0.001 0.000 0.234 96 D C 0.570 176.926 176.300 0.092 0.000 1.154 96 D CA 0.687 54.751 54.000 0.106 0.000 0.874 96 D CB 0.161 41.039 40.800 0.130 0.000 1.198 96 D HN 0.501 nan 8.370 nan 0.000 0.455 97 N N -0.002 118.759 118.700 0.102 0.000 2.753 97 N HA -0.253 4.487 4.740 0.001 0.000 0.251 97 N C -0.858 174.776 175.510 0.208 0.000 1.097 97 N CA 0.952 54.089 53.050 0.145 0.000 0.786 97 N CB -1.293 37.270 38.487 0.127 0.000 1.137 97 N HN 0.598 nan 8.380 nan 0.000 0.566 98 E N 0.483 120.790 120.200 0.180 0.000 2.223 98 E HA 0.111 4.461 4.350 0.001 0.000 0.282 98 E C -0.378 176.454 176.600 0.388 0.000 1.046 98 E CA -0.448 56.067 56.400 0.192 0.000 0.857 98 E CB 0.232 29.987 29.700 0.091 0.000 1.055 98 E HN 0.047 nan 8.360 nan 0.000 0.409 99 W N 3.649 125.006 121.300 0.096 0.000 2.347 99 W HA 0.263 4.923 4.660 0.000 0.000 0.333 99 W C 1.071 177.607 176.519 0.028 0.000 1.383 99 W CA -0.262 57.137 57.345 0.091 0.000 1.283 99 W CB 0.000 29.511 29.460 0.085 0.000 1.253 99 W HN 0.604 nan 8.180 nan 0.000 0.563 100 G N 1.952 110.772 108.800 0.033 0.000 2.580 100 G HA2 0.587 4.548 3.960 0.001 0.000 0.278 100 G HA3 0.587 4.548 3.960 0.001 0.000 0.278 100 G C -0.436 174.049 174.900 -0.691 0.000 1.212 100 G CA -0.036 44.708 45.100 -0.593 0.000 0.939 100 G HN 0.620 nan 8.290 nan 0.000 0.513 101 S N -2.800 112.248 115.700 -1.088 0.000 2.655 101 S HA 0.392 4.863 4.470 0.001 0.000 0.266 101 S C 1.137 175.386 174.600 -0.586 0.000 1.149 101 S CA 0.454 58.343 58.200 -0.519 0.000 0.818 101 S CB 0.725 63.843 63.200 -0.136 0.000 1.130 101 S HN 1.116 nan 8.310 nan 0.000 0.476 102 T N 0.051 114.466 114.554 -0.231 0.000 2.822 102 T HA -0.129 4.221 4.350 0.001 0.000 0.270 102 T C 1.769 176.260 174.700 -0.348 0.000 1.064 102 T CA 1.620 63.600 62.100 -0.200 0.000 1.131 102 T CB -0.722 68.231 68.868 0.142 0.000 0.858 102 T HN 0.661 nan 8.240 nan 0.000 0.483 103 L N 1.615 122.709 121.223 -0.216 0.000 2.017 103 L HA 0.007 4.348 4.340 0.001 0.000 0.208 103 L C 2.282 179.041 176.870 -0.184 0.000 1.073 103 L CA 1.826 56.571 54.840 -0.159 0.000 0.745 103 L CB -0.842 41.182 42.059 -0.059 0.000 0.894 103 L HN 0.104 nan 8.230 nan 0.000 0.432 104 E N -0.086 119.989 120.200 -0.207 0.000 2.150 104 E HA -0.054 4.296 4.350 0.001 0.000 0.193 104 E C 2.206 178.745 176.600 -0.101 0.000 0.985 104 E CA 1.202 57.551 56.400 -0.085 0.000 0.814 104 E CB -0.477 29.193 29.700 -0.050 0.000 0.752 104 E HN 0.621 nan 8.360 nan 0.000 0.466 105 A N 0.328 122.980 122.820 -0.279 0.000 1.930 105 A HA -0.178 4.142 4.320 0.001 0.000 0.217 105 A C 2.284 179.498 177.584 -0.616 0.000 1.175 105 A CA 1.694 53.515 52.037 -0.361 0.000 0.627 105 A CB -0.731 17.957 19.000 -0.521 0.000 0.815 105 A HN 0.255 nan 8.150 nan 0.000 0.443 106 S N -0.796 114.400 115.700 -0.840 0.000 2.368 106 S HA -0.159 4.312 4.470 0.001 0.000 0.225 106 S C 2.103 176.556 174.600 -0.247 0.000 1.030 106 S CA 1.812 59.724 58.200 -0.479 0.000 0.999 106 S CB -0.408 62.644 63.200 -0.247 0.000 0.844 106 S HN 0.545 nan 8.310 nan 0.000 0.459 107 M N 0.335 119.827 119.600 -0.180 0.000 2.156 107 M HA 0.044 4.524 4.480 0.001 0.000 0.264 107 M C 2.120 178.392 176.300 -0.047 0.000 1.067 107 M CA 1.128 56.373 55.300 -0.091 0.000 1.131 107 M CB -0.447 32.198 32.600 0.075 0.000 1.368 107 M HN 0.301 nan 8.290 nan 0.000 0.416 108 L N -0.013 121.196 121.223 -0.024 0.000 2.083 108 L HA -0.142 4.199 4.340 0.001 0.000 0.209 108 L C 2.844 179.696 176.870 -0.029 0.000 1.083 108 L CA 1.014 55.855 54.840 0.003 0.000 0.752 108 L CB -0.865 41.209 42.059 0.026 0.000 0.899 108 L HN 0.290 nan 8.230 nan 0.000 0.433 109 A N 0.072 122.849 122.820 -0.072 0.000 1.940 109 A HA -0.234 4.087 4.320 0.001 0.000 0.219 109 A C 2.352 179.904 177.584 -0.052 0.000 1.176 109 A CA 1.781 53.789 52.037 -0.047 0.000 0.631 109 A CB -0.307 18.682 19.000 -0.018 0.000 0.814 109 A HN 0.342 nan 8.150 nan 0.000 0.446 110 K N -1.028 119.298 120.400 -0.123 0.000 2.076 110 K HA -0.094 4.227 4.320 0.001 0.000 0.204 110 K C 2.143 178.757 176.600 0.023 0.000 1.051 110 K CA 1.256 57.453 56.287 -0.151 0.000 0.949 110 K CB -0.061 32.103 32.500 -0.560 0.000 0.726 110 K HN 0.535 nan 8.250 nan 0.000 0.443 111 E N 1.311 121.563 120.200 0.088 0.000 2.017 111 E HA -0.139 4.212 4.350 0.001 0.000 0.193 111 E C 1.690 178.341 176.600 0.084 0.000 0.997 111 E CA 1.637 58.132 56.400 0.158 0.000 0.804 111 E CB 0.011 29.798 29.700 0.144 0.000 0.757 111 E HN 0.157 nan 8.360 nan 0.000 0.448 112 M N -0.802 118.828 119.600 0.050 0.000 2.595 112 M HA 0.200 4.680 4.480 0.001 0.000 0.248 112 M C 0.974 177.299 176.300 0.042 0.000 1.119 112 M CA 0.686 56.013 55.300 0.045 0.000 1.079 112 M CB 0.390 33.012 32.600 0.037 0.000 1.472 112 M HN 0.311 nan 8.290 nan 0.000 0.501 113 G N 3.199 112.019 108.800 0.034 0.000 2.314 113 G HA2 -0.230 3.731 3.960 0.001 0.000 0.292 113 G HA3 -0.230 3.731 3.960 0.001 0.000 0.292 113 G C -0.122 174.790 174.900 0.019 0.000 1.059 113 G CA 0.532 45.648 45.100 0.027 0.000 0.982 113 G HN 0.663 nan 8.290 nan 0.000 0.505 114 I N -4.031 116.545 120.570 0.010 0.000 3.145 114 I HA 0.883 5.054 4.170 0.001 0.000 0.313 114 I C -0.129 175.985 176.117 -0.006 0.000 1.122 114 I CA -1.327 59.976 61.300 0.006 0.000 0.987 114 I CB 2.139 40.146 38.000 0.010 0.000 1.236 114 I HN -0.050 nan 8.210 nan 0.000 0.453 115 T N 3.782 118.326 114.554 -0.016 0.000 2.758 115 T HA 0.621 4.972 4.350 0.001 0.000 0.285 115 T C -0.284 174.400 174.700 -0.026 0.000 0.981 115 T CA -0.149 61.928 62.100 -0.038 0.000 0.965 115 T CB 0.743 69.550 68.868 -0.101 0.000 0.927 115 T HN 0.330 nan 8.240 nan 0.000 0.448 116 I N 4.044 124.622 120.570 0.013 0.000 2.404 116 I HA 0.505 4.675 4.170 0.001 0.000 0.293 116 I C -0.429 175.714 176.117 0.042 0.000 0.992 116 I CA -0.810 60.510 61.300 0.032 0.000 1.149 116 I CB 1.600 39.622 38.000 0.036 0.000 1.315 116 I HN 0.441 nan 8.210 nan 0.000 0.446 117 I N 7.065 127.605 120.570 -0.050 0.000 2.418 117 I HA 0.421 4.591 4.170 0.001 0.000 0.287 117 I C -0.577 175.428 176.117 -0.187 0.000 1.008 117 I CA -0.492 60.678 61.300 -0.217 0.000 1.104 117 I CB 1.963 39.732 38.000 -0.385 0.000 1.264 117 I HN 0.372 nan 8.210 nan 0.000 0.438 118 I N 5.421 125.917 120.570 -0.125 0.000 2.328 118 I HA 0.227 4.397 4.170 0.001 0.000 0.287 118 I C -0.992 175.078 176.117 -0.078 0.000 1.012 118 I CA -0.335 60.984 61.300 0.032 0.000 1.195 118 I CB 0.812 38.957 38.000 0.241 0.000 1.350 118 I HN 0.461 nan 8.210 nan 0.000 0.464 119 W N 5.003 126.388 121.300 0.142 0.000 2.338 119 W HA 0.373 5.033 4.660 0.001 0.000 0.307 119 W C 0.642 177.207 176.519 0.075 0.000 1.167 119 W CA -0.520 56.881 57.345 0.094 0.000 1.208 119 W CB 1.386 30.867 29.460 0.034 0.000 1.228 119 W HN 0.269 nan 8.180 nan 0.000 0.499 120 T N 4.240 118.965 114.554 0.285 0.000 2.767 120 T HA 0.517 4.868 4.350 0.001 0.000 0.284 120 T C -0.227 174.531 174.700 0.096 0.000 0.973 120 T CA -0.575 61.643 62.100 0.197 0.000 0.996 120 T CB 0.172 69.151 68.868 0.186 0.000 0.927 120 T HN 0.334 nan 8.240 nan 0.000 0.456 126 E N 0.785 120.916 120.200 -0.114 0.000 2.229 126 E HA 0.343 4.693 4.350 0.001 0.000 0.283 126 E C -0.012 176.453 176.600 -0.225 0.000 1.030 126 E CA -0.684 55.616 56.400 -0.167 0.000 0.836 126 E CB 2.417 32.055 29.700 -0.103 0.000 1.068 126 E HN 0.026 nan 8.360 nan 0.000 0.401 127 V N 4.443 124.103 119.914 -0.422 0.000 2.508 127 V HA -0.049 4.072 4.120 0.001 0.000 0.281 127 V C 1.186 177.171 176.094 -0.182 0.000 1.041 127 V CA 0.417 62.482 62.300 -0.392 0.000 1.016 127 V CB 0.868 32.170 31.823 -0.867 0.000 0.984 127 V HN 0.752 nan 8.190 nan 0.000 0.478 128 E N 3.502 123.667 120.200 -0.059 0.000 2.075 128 E HA 0.375 4.726 4.350 0.001 0.000 0.190 128 E C 0.563 177.182 176.600 0.032 0.000 0.969 128 E CA 1.036 57.429 56.400 -0.011 0.000 0.815 128 E CB 0.339 30.044 29.700 0.009 0.000 0.776 128 E HN 0.808 nan 8.360 nan 0.000 0.457 129 A N 0.266 123.144 122.820 0.097 0.000 2.566 129 A HA 0.654 4.975 4.320 0.001 0.000 0.290 129 A C -1.038 176.681 177.584 0.224 0.000 1.071 129 A CA -0.224 51.888 52.037 0.125 0.000 0.658 129 A CB 1.480 20.514 19.000 0.056 0.000 1.285 129 A HN 0.146 nan 8.150 nan 0.000 0.427 130 G N -0.441 108.421 108.800 0.103 0.000 2.571 130 G HA2 0.641 4.601 3.960 0.001 0.000 0.304 130 G HA3 0.641 4.601 3.960 0.001 0.000 0.304 130 G C -1.228 173.681 174.900 0.014 0.000 1.314 130 G CA -0.519 44.510 45.100 -0.118 0.000 0.975 130 G HN 0.725 nan 8.290 nan 0.000 0.485 131 I N 0.914 121.433 120.570 -0.085 0.000 2.418 131 I HA 0.404 4.574 4.170 0.001 0.000 0.287 131 I C -0.187 175.702 176.117 -0.380 0.000 1.008 131 I CA -0.749 60.454 61.300 -0.162 0.000 1.104 131 I CB 2.312 40.178 38.000 -0.224 0.000 1.264 131 I HN 0.287 nan 8.210 nan 0.000 0.438 132 K N 6.461 126.564 120.400 -0.495 0.000 2.274 132 K HA 0.583 4.904 4.320 0.001 0.000 0.262 132 K C -1.605 174.661 176.600 -0.557 0.000 0.961 132 K CA -0.436 55.472 56.287 -0.630 0.000 0.833 132 K CB 1.067 32.870 32.500 -1.162 0.000 1.102 132 K HN 0.347 nan 8.250 nan 0.000 0.436 133 F N 2.983 122.843 119.950 -0.150 0.000 2.402 133 F HA 0.560 5.087 4.527 0.001 0.000 0.355 133 F C 0.772 176.515 175.800 -0.095 0.000 1.123 133 F CA -0.120 57.832 58.000 -0.081 0.000 1.021 133 F CB 1.907 40.858 39.000 -0.081 0.000 1.160 133 F HN 0.796 nan 8.300 nan 0.000 0.451 134 G N 2.978 111.835 108.800 0.095 0.000 2.555 134 G HA2 -0.131 3.830 3.960 0.001 0.000 0.686 134 G HA3 -0.131 3.830 3.960 0.001 0.000 0.686 134 G C -0.634 174.211 174.900 -0.092 0.000 1.275 134 G CA -0.883 44.225 45.100 0.013 0.000 0.871 134 G HN 0.494 nan 8.290 nan 0.000 0.603 135 D N -0.119 120.212 120.400 -0.115 0.000 2.379 135 D HA 0.327 4.968 4.640 0.001 0.000 0.208 135 D C 1.749 177.882 176.300 -0.278 0.000 1.065 135 D CA 1.107 54.968 54.000 -0.232 0.000 0.848 135 D CB 0.206 40.959 40.800 -0.078 0.000 0.949 135 D HN 0.771 nan 8.370 nan 0.000 0.509 136 G N 0.524 109.197 108.800 -0.211 0.000 2.684 136 G HA2 0.291 4.251 3.960 0.001 0.000 0.255 136 G HA3 0.291 4.251 3.960 0.001 0.000 0.255 136 G C 0.055 174.821 174.900 -0.225 0.000 1.219 136 G CA -0.388 44.620 45.100 -0.153 0.000 0.901 136 G HN 0.119 nan 8.290 nan 0.000 0.548 137 D N -2.210 118.134 120.400 -0.094 0.000 2.440 137 D HA 0.212 4.853 4.640 0.001 0.000 0.258 137 D C 1.235 177.512 176.300 -0.038 0.000 1.092 137 D CA -0.661 53.301 54.000 -0.063 0.000 1.016 137 D CB 1.233 42.095 40.800 0.102 0.000 1.141 137 D HN 0.229 nan 8.370 nan 0.000 0.552 138 V N -0.202 119.683 119.914 -0.050 0.000 2.688 138 V HA -0.179 3.941 4.120 0.001 0.000 0.256 138 V C 1.321 177.366 176.094 -0.081 0.000 1.084 138 V CA 1.543 63.827 62.300 -0.027 0.000 1.103 138 V CB -0.889 30.927 31.823 -0.012 0.000 0.688 138 V HN 0.535 nan 8.190 nan 0.000 0.480 139 F N 0.940 120.970 119.950 0.133 0.000 2.456 139 F HA 0.005 4.532 4.527 0.001 0.000 0.298 139 F C 2.449 178.304 175.800 0.091 0.000 1.104 139 F CA 1.439 59.503 58.000 0.107 0.000 1.435 139 F CB -0.802 38.242 39.000 0.073 0.000 1.078 139 F HN 0.408 nan 8.300 nan 0.000 0.546 140 T N -2.983 111.697 114.554 0.209 0.000 2.990 140 T HA 0.507 4.858 4.350 0.001 0.000 0.250 140 T C 0.981 175.735 174.700 0.089 0.000 1.041 140 T CA 0.232 62.411 62.100 0.132 0.000 1.010 140 T CB -0.428 68.493 68.868 0.089 0.000 1.003 140 T HN 0.074 nan 8.240 nan 0.000 0.499 141 A N 1.438 124.303 122.820 0.075 0.000 2.406 141 A HA 0.578 4.899 4.320 0.001 0.000 0.243 141 A C 0.227 177.857 177.584 0.076 0.000 1.082 141 A CA -0.439 51.622 52.037 0.039 0.000 0.786 141 A CB 0.238 19.236 19.000 -0.004 0.000 1.029 141 A HN 0.332 nan 8.150 nan 0.000 0.495 142 V N 3.782 123.721 119.914 0.042 0.000 2.356 142 V HA 0.076 4.196 4.120 0.001 0.000 0.258 142 V C 0.060 176.183 176.094 0.048 0.000 1.065 142 V CA -0.345 61.980 62.300 0.042 0.000 0.935 142 V CB -0.241 31.581 31.823 -0.002 0.000 1.061 142 V HN 0.773 nan 8.190 nan 0.000 0.484 143 N N 6.377 125.139 118.700 0.103 0.000 2.419 143 N HA 0.473 5.214 4.740 0.001 0.000 0.264 143 N C -0.755 174.809 175.510 0.091 0.000 1.031 143 N CA -0.299 52.828 53.050 0.129 0.000 0.951 143 N CB 2.046 40.657 38.487 0.207 0.000 1.101 143 N HN 0.475 nan 8.380 nan 0.000 0.488 144 L N 1.846 123.137 121.223 0.115 0.000 2.330 144 L HA 0.532 4.872 4.340 0.001 0.000 0.271 144 L C -0.427 176.595 176.870 0.253 0.000 1.013 144 L CA -1.099 53.836 54.840 0.159 0.000 0.816 144 L CB 1.737 43.902 42.059 0.177 0.000 1.287 144 L HN 0.220 nan 8.230 nan 0.000 0.435 145 L N 1.573 122.938 121.223 0.237 0.000 2.313 145 L HA 0.413 4.753 4.340 0.001 0.000 0.283 145 L C -0.736 176.244 176.870 0.184 0.000 1.013 145 L CA -0.137 54.826 54.840 0.205 0.000 0.816 145 L CB 1.098 43.220 42.059 0.106 0.000 1.236 145 L HN 0.470 nan 8.230 nan 0.000 0.419 146 H N 3.270 122.345 119.070 0.009 0.000 2.541 146 H HA 0.717 5.274 4.556 0.001 0.000 0.316 146 H C -0.841 174.388 175.328 -0.164 0.000 1.043 146 H CA 0.012 55.909 56.048 -0.251 0.000 1.232 146 H CB 0.972 30.573 29.762 -0.269 0.000 1.406 146 H HN 0.713 nan 8.280 nan 0.000 0.469 147 S N 2.734 118.125 115.700 -0.516 0.000 2.568 147 S HA 0.527 4.997 4.470 0.001 0.000 0.293 147 S C 0.936 175.298 174.600 -0.398 0.000 1.089 147 S CA -0.380 57.617 58.200 -0.339 0.000 0.945 147 S CB 1.542 64.648 63.200 -0.155 0.000 1.077 147 S HN 1.266 nan 8.310 nan 0.000 0.485 148 G N 1.067 109.712 108.800 -0.258 0.000 2.180 148 G HA2 -0.320 3.641 3.960 0.001 0.000 0.263 148 G HA3 -0.320 3.641 3.960 0.001 0.000 0.263 148 G C 0.616 175.386 174.900 -0.216 0.000 0.989 148 G CA 0.559 45.543 45.100 -0.193 0.000 0.692 148 G HN 1.090 nan 8.290 nan 0.000 0.526 149 Q N -2.172 117.416 119.800 -0.352 0.000 2.422 149 Q HA -0.301 4.040 4.340 0.001 0.000 0.245 149 Q C 1.473 177.312 176.000 -0.267 0.000 0.922 149 Q CA 2.641 58.282 55.803 -0.271 0.000 1.192 149 Q CB -2.127 26.614 28.738 0.006 0.000 1.641 149 Q HN 1.629 nan 8.270 nan 0.000 0.552 150 T N -5.116 109.174 114.554 -0.440 0.000 3.192 150 T HA 0.340 4.690 4.350 0.001 0.000 0.295 150 T C -0.323 174.020 174.700 -0.595 0.000 0.947 150 T CA 0.191 62.030 62.100 -0.434 0.000 0.916 150 T CB 0.322 69.096 68.868 -0.156 0.000 1.169 150 T HN 0.384 nan 8.240 nan 0.000 0.540 151 H N -0.427 118.210 119.070 -0.721 0.000 3.046 151 H HA 0.607 5.164 4.556 0.002 0.000 0.363 151 H C -2.114 172.896 175.328 -0.530 0.000 1.203 151 H CA -0.897 54.837 56.048 -0.523 0.000 1.169 151 H CB 1.414 30.983 29.762 -0.323 0.000 1.851 151 H HN 0.109 nan 8.280 nan 0.000 0.546 152 F N 2.472 122.035 119.950 -0.645 0.000 2.495 152 F HA 0.413 4.940 4.527 0.001 0.000 0.327 152 F C -0.188 175.409 175.800 -0.338 0.000 1.103 152 F CA -0.411 57.411 58.000 -0.297 0.000 0.949 152 F CB 1.683 40.607 39.000 -0.127 0.000 1.142 152 F HN 0.460 nan 8.300 nan 0.000 0.457 153 D N 0.738 121.215 120.400 0.129 0.000 2.493 153 D HA 0.642 5.283 4.640 0.001 0.000 0.239 153 D C -0.935 175.426 176.300 0.102 0.000 1.049 153 D CA -0.569 53.502 54.000 0.118 0.000 1.008 153 D CB 2.290 43.185 40.800 0.158 0.000 1.398 153 D HN 0.547 nan 8.370 nan 0.000 0.513 154 A N 0.617 123.480 122.820 0.072 0.000 2.303 154 A HA 0.701 5.022 4.320 0.001 0.000 0.317 154 A C -0.573 177.054 177.584 0.072 0.000 1.149 154 A CA -0.437 51.635 52.037 0.059 0.000 0.822 154 A CB 0.505 19.532 19.000 0.045 0.000 1.131 154 A HN 0.451 nan 8.150 nan 0.000 0.493 155 L N 1.463 122.725 121.223 0.065 0.000 2.342 155 L HA 0.638 4.979 4.340 0.001 0.000 0.271 155 L C 0.201 177.193 176.870 0.203 0.000 1.008 155 L CA -0.499 54.388 54.840 0.078 0.000 0.818 155 L CB 1.911 43.840 42.059 -0.216 0.000 1.296 155 L HN 0.745 nan 8.230 nan 0.000 0.427 156 R N 2.383 123.074 120.500 0.317 0.000 2.513 156 R HA 0.538 4.879 4.340 0.001 0.000 0.301 156 R C -0.782 175.779 176.300 0.435 0.000 0.968 156 R CA -0.875 55.427 56.100 0.338 0.000 0.872 156 R CB 2.313 32.737 30.300 0.205 0.000 1.177 156 R HN 0.526 nan 8.270 nan 0.000 0.444 157 I N 4.065 124.871 120.570 0.392 0.000 2.880 157 I HA -0.124 4.047 4.170 0.001 0.000 0.296 157 I C 0.722 176.934 176.117 0.157 0.000 1.220 157 I CA 0.436 61.814 61.300 0.131 0.000 1.435 157 I CB 0.288 38.366 38.000 0.131 0.000 1.339 157 I HN 0.366 nan 8.210 nan 0.000 0.583 158 L N 8.135 129.454 121.223 0.159 0.000 2.461 158 L HA 0.058 4.398 4.340 0.001 0.000 0.272 158 L C -1.246 175.690 176.870 0.110 0.000 1.197 158 L CA -1.227 53.717 54.840 0.173 0.000 0.836 158 L CB 0.068 42.266 42.059 0.232 0.000 1.105 158 L HN 0.457 nan 8.230 nan 0.000 0.477 159 P HA -0.189 nan 4.420 nan 0.000 0.218 159 P C 1.131 178.371 177.300 -0.100 0.000 1.149 159 P CA 0.837 63.929 63.100 -0.013 0.000 0.817 159 P CB 0.013 31.698 31.700 -0.024 0.000 0.785 160 Q N -1.002 118.634 119.800 -0.273 0.000 2.437 160 Q HA -0.060 4.281 4.340 0.001 0.000 0.210 160 Q C 0.217 175.920 176.000 -0.495 0.000 0.972 160 Q CA 0.952 56.486 55.803 -0.448 0.000 0.903 160 Q CB -0.632 27.720 28.738 -0.643 0.000 0.967 160 Q HN 0.208 nan 8.270 nan 0.000 0.486 161 F N 0.000 119.961 119.950 0.019 0.000 2.286 161 F HA 0.000 4.527 4.527 0.001 0.000 0.279 161 F CA 0.000 58.039 58.000 0.066 0.000 1.383 161 F CB 0.000 39.058 39.000 0.096 0.000 1.145 161 F HN 0.000 nan 8.300 nan 0.000 0.574