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 1jk9_1_B DATA FIRST_RESID 3 DATA SEQUENCE TNDTYEATYA IPMHCENCVN DIKACLKNVP GINSLNFDIE QQIMSVESSV DATA SEQUENCE APSTIINTLR NCGKDAIIRG AGKPNSSAVA ILETFQKYTI DQKKDTAVRG DATA SEQUENCE LARIVQVGEN KTLFDITVNG VPEAGNYHAS IHEKGDVSKG VESTGKVWHK DATA SEQUENCE FDEPIECFNE SDLGKNLYSG KTFLSAPLPT WQLIGRSFVI SKSLNHPENE DATA SEQUENCE PSSVKDYSFL GVIARSAGVW ENNKQVCACT GKTVWEERKD ALA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.732 174.700 0.054 0.000 1.109 3 T CA 0.000 62.129 62.100 0.048 0.000 1.349 3 T CB 0.000 68.898 68.868 0.051 0.000 0.612 4 N N 1.905 120.637 118.700 0.053 0.000 2.331 4 N HA -0.099 4.641 4.740 -0.000 0.000 0.180 4 N C 0.924 176.481 175.510 0.078 0.000 1.019 4 N CA 1.242 54.327 53.050 0.059 0.000 0.881 4 N CB -0.122 38.397 38.487 0.052 0.000 0.972 4 N HN 0.522 nan 8.380 nan 0.000 0.435 5 D N 0.111 120.561 120.400 0.083 0.000 2.789 5 D HA -0.061 4.579 4.640 -0.000 0.000 0.249 5 D C -0.165 176.242 176.300 0.177 0.000 1.290 5 D CA 0.341 54.408 54.000 0.112 0.000 0.989 5 D CB -1.393 39.458 40.800 0.085 0.000 1.145 5 D HN 0.399 nan 8.370 nan 0.000 0.449 6 T N -2.038 112.609 114.554 0.155 0.000 2.895 6 T HA 0.598 4.948 4.350 -0.000 0.000 0.283 6 T C -0.372 174.454 174.700 0.210 0.000 1.014 6 T CA -1.075 61.113 62.100 0.146 0.000 1.037 6 T CB 1.322 70.225 68.868 0.058 0.000 1.006 6 T HN 0.339 nan 8.240 nan 0.000 0.468 7 Y N -1.060 119.276 120.300 0.060 0.000 2.571 7 Y HA 0.728 5.278 4.550 -0.000 0.000 0.341 7 Y C -0.729 175.194 175.900 0.037 0.000 1.076 7 Y CA -1.338 56.788 58.100 0.044 0.000 1.029 7 Y CB 1.430 39.913 38.460 0.039 0.000 1.308 7 Y HN 0.852 nan 8.280 nan 0.000 0.461 8 E N 2.058 122.272 120.200 0.022 0.000 2.231 8 E HA 0.769 5.119 4.350 -0.000 0.000 0.277 8 E C -1.331 175.256 176.600 -0.022 0.000 0.999 8 E CA -0.908 55.454 56.400 -0.065 0.000 0.827 8 E CB 1.393 31.104 29.700 0.018 0.000 1.101 8 E HN 0.959 nan 8.360 nan 0.000 0.393 9 A N 2.543 125.294 122.820 -0.114 0.000 2.498 9 A HA 0.631 4.950 4.320 -0.000 0.000 0.298 9 A C -0.890 176.515 177.584 -0.298 0.000 1.075 9 A CA -0.715 51.210 52.037 -0.188 0.000 0.714 9 A CB 1.863 20.776 19.000 -0.145 0.000 1.299 9 A HN 0.621 nan 8.150 nan 0.000 0.407 10 T N -0.704 113.536 114.554 -0.523 0.000 2.824 10 T HA 0.719 5.069 4.350 -0.000 0.000 0.282 10 T C -1.197 173.172 174.700 -0.552 0.000 0.993 10 T CA -0.352 61.453 62.100 -0.492 0.000 0.967 10 T CB 0.671 69.068 68.868 -0.784 0.000 0.960 10 T HN 0.416 nan 8.240 nan 0.000 0.441 11 Y N 0.834 120.995 120.300 -0.232 0.000 2.409 11 Y HA 0.675 5.225 4.550 -0.000 0.000 0.343 11 Y C 0.269 176.077 175.900 -0.153 0.000 0.973 11 Y CA -1.409 56.589 58.100 -0.170 0.000 1.064 11 Y CB 1.894 40.274 38.460 -0.134 0.000 1.207 11 Y HN 1.022 nan 8.280 nan 0.000 0.452 12 A N 3.800 126.634 122.820 0.023 0.000 2.289 12 A HA 0.812 5.132 4.320 -0.000 0.000 0.298 12 A C -1.072 176.521 177.584 0.015 0.000 1.208 12 A CA -0.327 51.706 52.037 -0.007 0.000 0.845 12 A CB -0.439 18.542 19.000 -0.031 0.000 1.125 12 A HN 0.592 nan 8.150 nan 0.000 0.517 13 I N 2.435 123.011 120.570 0.009 0.000 2.644 13 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 13 I C -2.578 173.542 176.117 0.004 0.000 1.180 13 I CA -2.165 59.142 61.300 0.011 0.000 1.040 13 I CB 1.894 39.909 38.000 0.025 0.000 1.255 13 I HN 0.399 nan 8.210 nan 0.000 0.422 14 P HA 0.177 nan 4.420 nan 0.000 0.265 14 P C -0.321 176.984 177.300 0.008 0.000 1.193 14 P CA -0.007 63.070 63.100 -0.038 0.000 0.765 14 P CB 0.724 32.408 31.700 -0.027 0.000 0.823 15 M N 0.643 120.244 119.600 0.001 0.000 3.615 15 M HA 0.212 4.692 4.480 -0.000 0.000 0.484 15 M C -0.562 175.866 176.300 0.213 0.000 1.686 15 M CA -0.109 55.256 55.300 0.108 0.000 0.713 15 M CB -0.278 32.435 32.600 0.187 0.000 1.471 15 M HN 0.255 nan 8.290 nan 0.000 0.538 16 H N -0.014 119.080 119.070 0.039 0.000 2.577 16 H HA 0.403 4.959 4.556 -0.000 0.000 0.306 16 H C -0.294 175.043 175.328 0.014 0.000 1.109 16 H CA -0.524 55.540 56.048 0.027 0.000 1.063 16 H CB 0.556 30.334 29.762 0.028 0.000 1.535 16 H HN 0.485 nan 8.280 nan 0.000 0.532 17 C N 1.079 120.449 119.300 0.117 0.000 2.710 17 C HA 0.041 4.501 4.460 -0.000 0.000 0.367 17 C C 1.934 176.939 174.990 0.025 0.000 1.315 17 C CA -0.626 58.426 59.018 0.056 0.000 1.764 17 C CB 1.688 29.452 27.740 0.041 0.000 2.182 17 C HN 0.682 nan 8.230 nan 0.000 0.491 18 E N 1.301 121.506 120.200 0.008 0.000 2.097 18 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 18 E C 0.574 177.164 176.600 -0.018 0.000 1.000 18 E CA 1.911 58.306 56.400 -0.007 0.000 0.804 18 E CB -0.378 29.317 29.700 -0.008 0.000 0.740 18 E HN 0.677 nan 8.360 nan 0.000 0.454 19 N N -0.833 117.858 118.700 -0.016 0.000 2.160 19 N HA 0.122 4.862 4.740 -0.000 0.000 0.226 19 N C 1.032 176.521 175.510 -0.035 0.000 1.256 19 N CA 0.096 53.127 53.050 -0.032 0.000 0.890 19 N CB 0.125 38.596 38.487 -0.027 0.000 1.116 19 N HN 0.109 nan 8.380 nan 0.000 0.517 20 C N 0.625 119.918 119.300 -0.012 0.000 2.318 20 C HA -0.179 4.281 4.460 -0.000 0.000 0.272 20 C C 2.729 177.701 174.990 -0.030 0.000 1.156 20 C CA 1.119 60.138 59.018 0.002 0.000 1.783 20 C CB -0.946 26.819 27.740 0.041 0.000 2.023 20 C HN 0.210 nan 8.230 nan 0.000 0.437 21 V N 1.873 121.728 119.914 -0.097 0.000 2.252 21 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 21 V C 2.183 178.097 176.094 -0.300 0.000 1.056 21 V CA 2.406 64.516 62.300 -0.317 0.000 1.022 21 V CB -0.815 30.683 31.823 -0.542 0.000 0.641 21 V HN 0.561 nan 8.190 nan 0.000 0.445 22 N N 0.541 119.121 118.700 -0.200 0.000 2.137 22 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 22 N C 1.473 176.935 175.510 -0.080 0.000 1.017 22 N CA 1.988 54.956 53.050 -0.137 0.000 0.859 22 N CB -0.439 37.992 38.487 -0.093 0.000 1.002 22 N HN 0.559 nan 8.380 nan 0.000 0.428 23 D N 0.673 121.041 120.400 -0.054 0.000 2.183 23 D HA 0.046 4.686 4.640 -0.000 0.000 0.203 23 D C 2.084 178.383 176.300 -0.000 0.000 0.969 23 D CA 0.331 54.318 54.000 -0.022 0.000 0.842 23 D CB -0.063 40.730 40.800 -0.012 0.000 0.957 23 D HN 0.295 nan 8.370 nan 0.000 0.484 24 I N 0.541 121.123 120.570 0.020 0.000 2.193 24 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 24 I C 2.201 178.377 176.117 0.098 0.000 1.084 24 I CA 0.906 62.263 61.300 0.094 0.000 1.365 24 I CB -0.133 38.025 38.000 0.262 0.000 1.064 24 I HN -0.089 nan 8.210 nan 0.000 0.410 25 K N 0.947 121.384 120.400 0.062 0.000 2.059 25 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 25 K C 2.222 178.838 176.600 0.027 0.000 1.050 25 K CA 1.860 58.179 56.287 0.053 0.000 0.927 25 K CB -0.297 32.173 32.500 -0.050 0.000 0.714 25 K HN 0.349 nan 8.250 nan 0.000 0.447 26 A N 0.851 123.672 122.820 0.002 0.000 1.858 26 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 26 A C 2.393 179.978 177.584 0.002 0.000 1.190 26 A CA 1.673 53.709 52.037 -0.002 0.000 0.617 26 A CB -1.231 17.762 19.000 -0.011 0.000 0.827 26 A HN 0.571 nan 8.150 nan 0.000 0.443 27 C N -0.693 118.609 119.300 0.004 0.000 2.403 27 C HA -0.039 4.421 4.460 -0.000 0.000 0.282 27 C C 2.286 177.270 174.990 -0.009 0.000 1.297 27 C CA 1.331 60.347 59.018 -0.004 0.000 1.785 27 C CB -1.434 26.303 27.740 -0.005 0.000 1.963 27 C HN 0.547 nan 8.230 nan 0.000 0.507 28 L N -0.212 121.011 121.223 0.001 0.000 2.664 28 L HA 0.123 4.463 4.340 -0.000 0.000 0.233 28 L C 2.328 179.198 176.870 0.001 0.000 1.113 28 L CA 0.259 55.094 54.840 -0.009 0.000 0.896 28 L CB -0.729 41.322 42.059 -0.012 0.000 1.163 28 L HN 0.247 nan 8.230 nan 0.000 0.497 29 K N 1.153 121.558 120.400 0.009 0.000 2.144 29 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 29 K C 1.282 177.886 176.600 0.007 0.000 1.047 29 K CA 1.756 58.050 56.287 0.010 0.000 0.927 29 K CB 0.109 32.613 32.500 0.008 0.000 0.716 29 K HN 0.369 nan 8.250 nan 0.000 0.454 30 N N 0.128 118.830 118.700 0.003 0.000 2.299 30 N HA 0.008 4.748 4.740 -0.000 0.000 0.187 30 N C -0.510 175.002 175.510 0.004 0.000 1.099 30 N CA 0.139 53.192 53.050 0.004 0.000 0.867 30 N CB 0.664 39.152 38.487 0.002 0.000 0.974 30 N HN -0.081 nan 8.380 nan 0.000 0.477 31 V N 5.527 125.440 119.914 -0.002 0.000 2.400 31 V HA 0.066 4.186 4.120 -0.000 0.000 0.263 31 V C -1.721 174.376 176.094 0.006 0.000 1.026 31 V CA -0.957 61.340 62.300 -0.004 0.000 1.077 31 V CB 0.004 31.814 31.823 -0.021 0.000 1.054 31 V HN 0.089 nan 8.190 nan 0.000 0.477 32 P HA 0.229 nan 4.420 nan 0.000 0.269 32 P C 0.831 178.153 177.300 0.037 0.000 1.209 32 P CA 0.872 63.988 63.100 0.028 0.000 0.776 32 P CB 1.194 32.915 31.700 0.035 0.000 0.876 33 G N 1.868 110.693 108.800 0.041 0.000 2.195 33 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.224 33 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.224 33 G C 0.048 174.966 174.900 0.030 0.000 0.990 33 G CA -0.285 44.848 45.100 0.054 0.000 0.639 33 G HN 0.512 nan 8.290 nan 0.000 0.514 34 I N 2.010 122.586 120.570 0.010 0.000 2.297 34 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 34 I C 0.991 177.106 176.117 -0.003 0.000 1.033 34 I CA -0.871 60.422 61.300 -0.012 0.000 1.253 34 I CB 1.098 39.085 38.000 -0.020 0.000 1.396 34 I HN -0.051 nan 8.210 nan 0.000 0.476 35 N N 3.613 122.307 118.700 -0.010 0.000 2.250 35 N HA -0.038 4.702 4.740 -0.000 0.000 0.181 35 N C 0.238 175.752 175.510 0.007 0.000 1.017 35 N CA 0.584 53.636 53.050 0.002 0.000 0.866 35 N CB 0.203 38.691 38.487 0.001 0.000 0.985 35 N HN 0.739 nan 8.380 nan 0.000 0.429 36 S N -1.080 114.619 115.700 -0.002 0.000 2.578 36 S HA 0.570 5.040 4.470 -0.000 0.000 0.272 36 S C -1.344 173.258 174.600 0.003 0.000 1.145 36 S CA -1.051 57.157 58.200 0.015 0.000 0.835 36 S CB 1.419 64.633 63.200 0.022 0.000 1.104 36 S HN -0.021 nan 8.310 nan 0.000 0.458 37 L N 1.742 122.988 121.223 0.038 0.000 2.386 37 L HA 0.648 4.988 4.340 -0.000 0.000 0.271 37 L C -0.869 176.023 176.870 0.036 0.000 0.993 37 L CA -0.815 54.022 54.840 -0.005 0.000 0.819 37 L CB 2.013 44.133 42.059 0.102 0.000 1.294 37 L HN 0.705 nan 8.230 nan 0.000 0.414 38 N N 2.522 121.151 118.700 -0.117 0.000 2.352 38 N HA 0.472 5.212 4.740 -0.000 0.000 0.291 38 N C -1.573 173.856 175.510 -0.135 0.000 1.040 38 N CA -0.389 52.674 53.050 0.021 0.000 0.864 38 N CB 2.449 40.973 38.487 0.062 0.000 1.440 38 N HN 0.271 nan 8.380 nan 0.000 0.483 39 F N 0.742 120.740 119.950 0.079 0.000 2.375 39 F HA 0.175 4.702 4.527 -0.000 0.000 0.361 39 F C 0.836 176.696 175.800 0.100 0.000 1.117 39 F CA -0.977 57.075 58.000 0.086 0.000 1.037 39 F CB 1.020 40.059 39.000 0.065 0.000 1.192 39 F HN 0.262 nan 8.300 nan 0.000 0.452 40 D N 5.206 125.749 120.400 0.239 0.000 2.524 40 D HA 0.170 4.810 4.640 -0.000 0.000 0.222 40 D C 1.379 177.813 176.300 0.223 0.000 1.142 40 D CA 0.105 54.230 54.000 0.209 0.000 0.973 40 D CB 0.300 41.240 40.800 0.234 0.000 1.025 40 D HN 0.561 nan 8.370 nan 0.000 0.519 41 I N 1.564 122.274 120.570 0.233 0.000 2.315 41 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 41 I C 2.174 178.495 176.117 0.341 0.000 1.125 41 I CA 0.749 62.214 61.300 0.274 0.000 1.392 41 I CB -0.027 38.096 38.000 0.205 0.000 1.065 41 I HN 0.322 nan 8.210 nan 0.000 0.424 42 E N 1.629 121.964 120.200 0.225 0.000 2.021 42 E HA -0.261 4.089 4.350 -0.000 0.000 0.200 42 E C 1.873 178.600 176.600 0.212 0.000 1.015 42 E CA 1.763 58.285 56.400 0.204 0.000 0.824 42 E CB -0.149 29.620 29.700 0.116 0.000 0.762 42 E HN 0.524 nan 8.360 nan 0.000 0.454 43 Q N -0.131 119.769 119.800 0.166 0.000 2.322 43 Q HA 0.129 4.469 4.340 -0.000 0.000 0.203 43 Q C -0.466 175.591 176.000 0.094 0.000 0.923 43 Q CA 0.050 55.934 55.803 0.135 0.000 0.949 43 Q CB 0.306 29.149 28.738 0.175 0.000 1.039 43 Q HN 0.280 nan 8.270 nan 0.000 0.496 44 Q N 0.554 120.407 119.800 0.088 0.000 2.431 44 Q HA -0.198 4.142 4.340 -0.000 0.000 0.344 44 Q C -1.065 174.959 176.000 0.041 0.000 1.384 44 Q CA 0.528 56.344 55.803 0.021 0.000 0.984 44 Q CB -1.226 27.418 28.738 -0.156 0.000 1.204 44 Q HN 0.469 nan 8.270 nan 0.000 0.392 45 I N 0.472 121.093 120.570 0.086 0.000 2.647 45 I HA 0.443 4.613 4.170 -0.000 0.000 0.295 45 I C -0.236 175.873 176.117 -0.013 0.000 1.078 45 I CA -0.780 60.535 61.300 0.026 0.000 1.048 45 I CB 1.936 39.950 38.000 0.024 0.000 1.239 45 I HN 0.216 nan 8.210 nan 0.000 0.421 46 M N 5.247 124.782 119.600 -0.108 0.000 2.072 46 M HA 0.374 4.854 4.480 -0.000 0.000 0.331 46 M C -0.834 175.372 176.300 -0.156 0.000 1.004 46 M CA -0.130 55.000 55.300 -0.284 0.000 0.952 46 M CB 1.323 33.688 32.600 -0.393 0.000 1.511 46 M HN 0.567 nan 8.290 nan 0.000 0.422 47 S N 3.958 119.577 115.700 -0.135 0.000 2.475 47 S HA 0.610 5.080 4.470 -0.000 0.000 0.281 47 S C -0.927 173.631 174.600 -0.070 0.000 1.198 47 S CA -0.558 57.610 58.200 -0.054 0.000 1.063 47 S CB 0.633 63.890 63.200 0.095 0.000 0.972 47 S HN 0.605 nan 8.310 nan 0.000 0.486 48 V N 4.821 124.716 119.914 -0.032 0.000 2.483 48 V HA 0.442 4.562 4.120 -0.000 0.000 0.297 48 V C -0.357 175.669 176.094 -0.113 0.000 1.027 48 V CA -0.798 61.471 62.300 -0.052 0.000 0.855 48 V CB 1.739 33.565 31.823 0.004 0.000 0.995 48 V HN 0.845 nan 8.190 nan 0.000 0.424 49 E N 3.634 123.770 120.200 -0.106 0.000 2.134 49 E HA 0.727 5.077 4.350 -0.000 0.000 0.278 49 E C -0.272 176.235 176.600 -0.155 0.000 0.959 49 E CA 0.110 56.431 56.400 -0.131 0.000 0.783 49 E CB 1.422 31.091 29.700 -0.051 0.000 1.095 49 E HN 0.937 nan 8.360 nan 0.000 0.399 50 S N 1.679 117.227 115.700 -0.253 0.000 2.669 50 S HA 0.354 4.824 4.470 -0.000 0.000 0.266 50 S C -0.445 174.106 174.600 -0.082 0.000 1.149 50 S CA -0.141 57.965 58.200 -0.155 0.000 0.842 50 S CB 0.487 63.603 63.200 -0.140 0.000 1.160 50 S HN 0.525 nan 8.310 nan 0.000 0.487 51 S N -0.466 115.288 115.700 0.089 0.000 2.749 51 S HA 0.471 4.941 4.470 -0.000 0.000 0.246 51 S C 0.038 174.894 174.600 0.427 0.000 1.023 51 S CA -0.195 58.167 58.200 0.270 0.000 1.012 51 S CB 0.001 63.317 63.200 0.193 0.000 0.942 51 S HN 0.793 nan 8.310 nan 0.000 0.531 52 V N 2.111 122.202 119.914 0.295 0.000 2.904 52 V HA 0.732 4.852 4.120 -0.000 0.000 0.305 52 V C 0.818 176.968 176.094 0.093 0.000 1.067 52 V CA -0.565 61.846 62.300 0.185 0.000 1.044 52 V CB 1.232 33.075 31.823 0.034 0.000 1.050 52 V HN 0.592 nan 8.190 nan 0.000 0.475 53 A N 4.075 126.573 122.820 -0.538 0.000 2.409 53 A HA 0.473 4.793 4.320 -0.000 0.000 0.262 53 A C -1.469 176.009 177.584 -0.176 0.000 1.113 53 A CA -1.108 50.488 52.037 -0.735 0.000 0.790 53 A CB 0.120 18.377 19.000 -1.239 0.000 1.046 53 A HN 0.727 nan 8.150 nan 0.000 0.496 54 P HA -0.248 nan 4.420 nan 0.000 0.217 54 P C 1.815 179.139 177.300 0.039 0.000 1.151 54 P CA 2.243 65.436 63.100 0.154 0.000 0.849 54 P CB 0.043 31.827 31.700 0.139 0.000 0.787 55 S N -1.732 113.934 115.700 -0.056 0.000 2.359 55 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 55 S C 1.952 176.499 174.600 -0.088 0.000 1.035 55 S CA 2.185 60.344 58.200 -0.068 0.000 1.018 55 S CB -2.096 61.049 63.200 -0.091 0.000 0.876 55 S HN 0.124 nan 8.310 nan 0.000 0.448 56 T N 3.215 117.691 114.554 -0.129 0.000 2.635 56 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 56 T C 1.783 176.415 174.700 -0.114 0.000 1.040 56 T CA 1.655 63.684 62.100 -0.118 0.000 1.156 56 T CB -0.477 68.307 68.868 -0.141 0.000 0.863 56 T HN 0.282 nan 8.240 nan 0.000 0.430 57 I N 1.035 121.524 120.570 -0.136 0.000 2.127 57 I HA -0.121 4.049 4.170 -0.000 0.000 0.241 57 I C 2.445 178.420 176.117 -0.237 0.000 1.075 57 I CA 1.495 62.656 61.300 -0.231 0.000 1.334 57 I CB -1.225 36.531 38.000 -0.406 0.000 1.040 57 I HN 0.298 nan 8.210 nan 0.000 0.405 58 I N 0.894 121.356 120.570 -0.179 0.000 2.264 58 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 58 I C 2.184 178.250 176.117 -0.085 0.000 1.111 58 I CA 1.293 62.524 61.300 -0.115 0.000 1.382 58 I CB -0.531 37.457 38.000 -0.019 0.000 1.060 58 I HN 0.297 nan 8.210 nan 0.000 0.418 59 N N 0.305 118.960 118.700 -0.075 0.000 2.207 59 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 59 N C 1.885 177.360 175.510 -0.059 0.000 1.020 59 N CA 1.498 54.513 53.050 -0.058 0.000 0.858 59 N CB -0.573 37.883 38.487 -0.051 0.000 0.991 59 N HN 0.247 nan 8.380 nan 0.000 0.427 60 T N 2.122 116.634 114.554 -0.070 0.000 2.699 60 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 60 T C 2.086 176.752 174.700 -0.057 0.000 1.036 60 T CA 0.852 62.916 62.100 -0.059 0.000 1.147 60 T CB -0.259 68.569 68.868 -0.067 0.000 0.862 60 T HN 0.148 nan 8.240 nan 0.000 0.446 61 L N 0.306 121.484 121.223 -0.075 0.000 2.093 61 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 61 L C 2.847 179.690 176.870 -0.045 0.000 1.085 61 L CA 1.151 55.953 54.840 -0.063 0.000 0.755 61 L CB -0.468 41.538 42.059 -0.089 0.000 0.904 61 L HN 0.167 nan 8.230 nan 0.000 0.435 62 R N 0.671 121.144 120.500 -0.046 0.000 2.081 62 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 62 R C 1.469 177.752 176.300 -0.028 0.000 1.131 62 R CA 1.601 57.681 56.100 -0.034 0.000 0.960 62 R CB -0.151 30.129 30.300 -0.034 0.000 0.856 62 R HN 0.385 nan 8.270 nan 0.000 0.436 63 N N -0.120 118.562 118.700 -0.029 0.000 2.567 63 N HA -0.090 4.650 4.740 -0.000 0.000 0.195 63 N C 0.363 175.861 175.510 -0.020 0.000 1.242 63 N CA 0.544 53.580 53.050 -0.023 0.000 0.884 63 N CB 0.044 38.518 38.487 -0.023 0.000 1.007 63 N HN 0.258 nan 8.380 nan 0.000 0.450 64 C N -1.231 118.057 119.300 -0.021 0.000 3.359 64 C HA 0.441 4.901 4.460 -0.000 0.000 0.258 64 C C 1.662 176.643 174.990 -0.015 0.000 1.840 64 C CA 0.283 59.290 59.018 -0.017 0.000 1.746 64 C CB -0.995 26.735 27.740 -0.018 0.000 3.306 64 C HN 0.556 nan 8.230 nan 0.000 0.485 65 G N 2.199 110.990 108.800 -0.016 0.000 2.480 65 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.246 65 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.246 65 G C 0.155 175.048 174.900 -0.013 0.000 1.073 65 G CA 0.587 45.679 45.100 -0.013 0.000 0.643 65 G HN 0.536 nan 8.290 nan 0.000 0.525 66 K N 1.792 122.185 120.400 -0.013 0.000 2.447 66 K HA 0.281 4.601 4.320 -0.000 0.000 0.281 66 K C -0.606 175.983 176.600 -0.019 0.000 1.031 66 K CA -0.001 56.280 56.287 -0.011 0.000 1.019 66 K CB 1.149 33.644 32.500 -0.008 0.000 0.918 66 K HN 0.403 nan 8.250 nan 0.000 0.476 67 D N 1.978 122.370 120.400 -0.014 0.000 2.392 67 D HA 0.339 4.979 4.640 -0.000 0.000 0.228 67 D C -1.093 175.200 176.300 -0.011 0.000 1.074 67 D CA -0.522 53.468 54.000 -0.016 0.000 0.838 67 D CB 0.941 41.734 40.800 -0.013 0.000 1.067 67 D HN 0.480 nan 8.370 nan 0.000 0.511 68 A N 4.126 126.938 122.820 -0.014 0.000 2.325 68 A HA 0.726 5.046 4.320 -0.000 0.000 0.333 68 A C -0.299 177.318 177.584 0.055 0.000 1.155 68 A CA -0.698 51.346 52.037 0.011 0.000 0.814 68 A CB 0.666 19.643 19.000 -0.038 0.000 1.206 68 A HN 0.625 nan 8.150 nan 0.000 0.482 69 I N 2.977 123.592 120.570 0.074 0.000 2.411 69 I HA 0.282 4.452 4.170 -0.000 0.000 0.284 69 I C -0.067 176.074 176.117 0.040 0.000 1.012 69 I CA -0.346 60.984 61.300 0.050 0.000 1.119 69 I CB 1.482 39.482 38.000 0.001 0.000 1.261 69 I HN 0.687 nan 8.210 nan 0.000 0.448 70 I N 6.220 126.809 120.570 0.031 0.000 2.775 70 I HA 0.015 4.185 4.170 -0.000 0.000 0.290 70 I C 0.907 176.888 176.117 -0.226 0.000 1.203 70 I CA 0.694 61.854 61.300 -0.232 0.000 1.433 70 I CB 0.314 38.162 38.000 -0.255 0.000 1.354 70 I HN 0.728 nan 8.210 nan 0.000 0.579 71 R N 4.943 125.254 120.500 -0.314 0.000 2.469 71 R HA 0.330 4.670 4.340 -0.000 0.000 0.250 71 R C 0.103 176.246 176.300 -0.262 0.000 0.909 71 R CA 0.015 55.969 56.100 -0.243 0.000 1.050 71 R CB 1.216 31.378 30.300 -0.230 0.000 1.256 71 R HN 0.802 nan 8.270 nan 0.000 0.550 72 G N 0.122 108.722 108.800 -0.333 0.000 2.556 72 G HA2 0.571 4.531 3.960 -0.000 0.000 0.294 72 G HA3 0.571 4.531 3.960 -0.000 0.000 0.294 72 G C -1.971 172.767 174.900 -0.269 0.000 1.516 72 G CA -0.191 44.746 45.100 -0.272 0.000 0.824 72 G HN 0.113 nan 8.290 nan 0.000 0.535 73 A N -0.082 122.643 122.820 -0.158 0.000 2.480 73 A HA 1.082 5.402 4.320 -0.000 0.000 0.289 73 A C 0.406 177.985 177.584 -0.008 0.000 1.044 73 A CA 0.648 52.645 52.037 -0.066 0.000 0.761 73 A CB 1.108 20.073 19.000 -0.058 0.000 1.289 73 A HN 2.856 nan 8.150 nan 0.000 0.401 74 G N 1.928 110.769 108.800 0.067 0.000 2.757 74 G HA2 0.017 3.977 3.960 -0.000 0.000 0.638 74 G HA3 0.017 3.977 3.960 -0.000 0.000 0.638 74 G C -0.474 174.457 174.900 0.052 0.000 1.344 74 G CA -0.542 44.602 45.100 0.075 0.000 0.855 74 G HN 0.893 nan 8.290 nan 0.000 0.537 75 K N 1.107 121.543 120.400 0.060 0.000 2.336 75 K HA 0.267 4.587 4.320 -0.000 0.000 0.262 75 K C -1.826 174.799 176.600 0.042 0.000 0.992 75 K CA -0.779 55.543 56.287 0.058 0.000 0.927 75 K CB 0.440 32.974 32.500 0.057 0.000 0.956 75 K HN 0.491 nan 8.250 nan 0.000 0.495 76 P HA -0.025 nan 4.420 nan 0.000 0.268 76 P C -0.410 176.909 177.300 0.031 0.000 1.205 76 P CA 0.118 63.238 63.100 0.033 0.000 0.771 76 P CB 0.346 32.067 31.700 0.036 0.000 0.858 77 N N 0.114 118.829 118.700 0.025 0.000 2.782 77 N HA -0.143 4.597 4.740 -0.000 0.000 0.251 77 N C 0.668 176.204 175.510 0.042 0.000 1.101 77 N CA 1.514 54.585 53.050 0.034 0.000 0.764 77 N CB -1.936 36.578 38.487 0.044 0.000 1.122 77 N HN 0.641 nan 8.380 nan 0.000 0.561 78 S N -2.273 113.441 115.700 0.025 0.000 2.540 78 S HA 0.250 4.719 4.470 -0.000 0.000 0.222 78 S C 0.564 175.148 174.600 -0.028 0.000 1.008 78 S CA 0.460 58.672 58.200 0.020 0.000 0.939 78 S CB 0.661 63.879 63.200 0.030 0.000 0.865 78 S HN 0.395 nan 8.310 nan 0.000 0.499 79 S N 0.469 116.142 115.700 -0.045 0.000 2.566 79 S HA 0.931 5.401 4.470 -0.000 0.000 0.298 79 S C -0.567 173.980 174.600 -0.088 0.000 1.083 79 S CA -0.418 57.724 58.200 -0.097 0.000 0.978 79 S CB 1.775 64.908 63.200 -0.111 0.000 1.073 79 S HN 0.972 nan 8.310 nan 0.000 0.491 80 A N 0.846 123.591 122.820 -0.124 0.000 2.594 80 A HA 0.888 5.208 4.320 -0.000 0.000 0.291 80 A C -1.385 176.126 177.584 -0.122 0.000 1.105 80 A CA -0.820 51.158 52.037 -0.098 0.000 0.694 80 A CB 1.629 20.583 19.000 -0.076 0.000 1.291 80 A HN 1.204 nan 8.150 nan 0.000 0.410 81 V N -0.278 119.583 119.914 -0.088 0.000 2.925 81 V HA 0.816 4.936 4.120 -0.000 0.000 0.311 81 V C -0.544 175.511 176.094 -0.065 0.000 1.104 81 V CA 0.213 62.455 62.300 -0.096 0.000 0.954 81 V CB 2.039 33.814 31.823 -0.080 0.000 1.022 81 V HN 1.866 nan 8.190 nan 0.000 0.427 82 A N 5.982 128.750 122.820 -0.086 0.000 2.457 82 A HA 0.736 5.056 4.320 -0.000 0.000 0.283 82 A C -0.901 176.669 177.584 -0.023 0.000 1.166 82 A CA -0.381 51.636 52.037 -0.034 0.000 0.740 82 A CB 0.647 19.636 19.000 -0.019 0.000 1.181 82 A HN 0.709 nan 8.150 nan 0.000 0.446 83 I N 3.165 123.748 120.570 0.022 0.000 2.416 83 I HA 0.185 4.355 4.170 -0.000 0.000 0.288 83 I C -0.420 175.761 176.117 0.108 0.000 1.051 83 I CA -0.095 61.229 61.300 0.039 0.000 1.375 83 I CB 1.080 39.095 38.000 0.026 0.000 1.407 83 I HN 0.495 nan 8.210 nan 0.000 0.516 84 L N 7.461 128.771 121.223 0.145 0.000 2.255 84 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 84 L C -0.142 176.886 176.870 0.263 0.000 1.046 84 L CA -0.319 54.688 54.840 0.278 0.000 0.816 84 L CB 0.436 42.757 42.059 0.436 0.000 1.197 84 L HN 0.612 nan 8.230 nan 0.000 0.427 85 E N 1.215 121.584 120.200 0.282 0.000 2.299 85 E HA 0.424 4.774 4.350 -0.000 0.000 0.265 85 E C -0.443 176.332 176.600 0.293 0.000 0.911 85 E CA -0.786 55.718 56.400 0.174 0.000 0.789 85 E CB 2.377 32.087 29.700 0.016 0.000 1.246 85 E HN 0.605 nan 8.360 nan 0.000 0.427 86 T N -1.627 113.021 114.554 0.157 0.000 2.882 86 T HA 0.269 4.619 4.350 -0.000 0.000 0.287 86 T C 0.099 174.877 174.700 0.130 0.000 1.014 86 T CA -0.299 61.932 62.100 0.219 0.000 1.049 86 T CB 0.349 69.284 68.868 0.110 0.000 1.001 86 T HN 0.337 nan 8.240 nan 0.000 0.525 87 F N 0.961 120.943 119.950 0.052 0.000 2.683 87 F HA 0.322 4.849 4.527 -0.000 0.000 0.306 87 F C 0.865 176.653 175.800 -0.021 0.000 1.102 87 F CA -0.623 57.388 58.000 0.018 0.000 1.244 87 F CB 0.252 39.261 39.000 0.016 0.000 1.029 87 F HN 0.802 nan 8.300 nan 0.000 0.545 88 Q N -1.348 118.477 119.800 0.042 0.000 2.687 88 Q HA 0.451 4.791 4.340 -0.000 0.000 0.295 88 Q C -1.657 174.276 176.000 -0.112 0.000 0.920 88 Q CA -1.329 54.427 55.803 -0.078 0.000 0.766 88 Q CB 1.816 30.452 28.738 -0.170 0.000 1.467 88 Q HN -0.174 nan 8.270 nan 0.000 0.415 89 K N 0.790 121.119 120.400 -0.119 0.000 2.156 89 K HA 0.503 4.823 4.320 -0.000 0.000 0.271 89 K C -1.797 174.752 176.600 -0.085 0.000 0.995 89 K CA -0.174 56.107 56.287 -0.011 0.000 0.890 89 K CB 0.719 33.230 32.500 0.018 0.000 1.073 89 K HN 0.511 nan 8.250 nan 0.000 0.454 90 Y N 0.671 121.044 120.300 0.123 0.000 2.496 90 Y HA 0.196 4.746 4.550 -0.000 0.000 0.331 90 Y C 1.665 177.641 175.900 0.127 0.000 1.140 90 Y CA -0.507 57.690 58.100 0.162 0.000 1.166 90 Y CB 1.709 40.355 38.460 0.310 0.000 1.249 90 Y HN 0.670 nan 8.280 nan 0.000 0.479 91 T N 1.654 116.367 114.554 0.265 0.000 2.803 91 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 91 T C 1.737 176.530 174.700 0.156 0.000 1.052 91 T CA 1.991 64.189 62.100 0.163 0.000 1.136 91 T CB -0.338 68.607 68.868 0.129 0.000 0.864 91 T HN 0.690 nan 8.240 nan 0.000 0.467 92 I N -1.092 119.595 120.570 0.195 0.000 2.928 92 I HA 0.136 4.306 4.170 -0.000 0.000 0.266 92 I C 0.428 176.612 176.117 0.112 0.000 1.234 92 I CA 0.182 61.552 61.300 0.117 0.000 1.483 92 I CB -0.295 37.738 38.000 0.056 0.000 1.097 92 I HN -0.061 nan 8.210 nan 0.000 0.455 93 D N 1.961 122.477 120.400 0.194 0.000 2.384 93 D HA 0.181 4.821 4.640 -0.000 0.000 0.244 93 D C -0.130 176.231 176.300 0.103 0.000 1.251 93 D CA 0.024 54.126 54.000 0.169 0.000 0.961 93 D CB 0.653 41.599 40.800 0.243 0.000 1.116 93 D HN 0.241 nan 8.370 nan 0.000 0.484 94 Q N -0.046 119.798 119.800 0.073 0.000 2.214 94 Q HA 0.122 4.462 4.340 -0.000 0.000 0.251 94 Q C 0.731 176.757 176.000 0.043 0.000 0.936 94 Q CA -0.633 55.197 55.803 0.045 0.000 0.894 94 Q CB 1.272 30.025 28.738 0.024 0.000 1.252 94 Q HN 0.117 nan 8.270 nan 0.000 0.448 95 K N 1.083 121.502 120.400 0.031 0.000 2.032 95 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 95 K C 1.111 177.721 176.600 0.016 0.000 1.048 95 K CA 1.443 57.745 56.287 0.025 0.000 0.927 95 K CB 0.027 32.538 32.500 0.018 0.000 0.712 95 K HN 0.362 nan 8.250 nan 0.000 0.441 96 K N 0.944 121.350 120.400 0.010 0.000 2.577 96 K HA 0.105 4.425 4.320 -0.000 0.000 0.210 96 K C -0.602 175.997 176.600 -0.001 0.000 1.048 96 K CA 0.020 56.308 56.287 0.002 0.000 1.188 96 K CB 0.058 32.557 32.500 -0.002 0.000 0.910 96 K HN 0.001 nan 8.250 nan 0.000 0.483 97 D N 2.359 122.762 120.400 0.005 0.000 2.329 97 D HA 0.078 4.718 4.640 -0.000 0.000 0.246 97 D C 0.156 176.450 176.300 -0.009 0.000 1.111 97 D CA 0.198 54.197 54.000 -0.000 0.000 0.941 97 D CB 1.655 42.463 40.800 0.015 0.000 1.169 97 D HN 0.347 nan 8.370 nan 0.000 0.441 98 T N -1.360 113.182 114.554 -0.021 0.000 2.920 98 T HA 0.580 4.930 4.350 -0.000 0.000 0.292 98 T C 0.764 175.442 174.700 -0.037 0.000 1.093 98 T CA 0.012 62.092 62.100 -0.033 0.000 0.944 98 T CB 0.835 69.680 68.868 -0.039 0.000 1.605 98 T HN 0.233 nan 8.240 nan 0.000 0.590 99 A N -0.288 122.498 122.820 -0.057 0.000 2.431 99 A HA 0.553 4.873 4.320 -0.000 0.000 0.239 99 A C 0.745 178.292 177.584 -0.062 0.000 1.230 99 A CA -0.348 51.651 52.037 -0.063 0.000 0.928 99 A CB -0.298 18.634 19.000 -0.114 0.000 1.006 99 A HN 0.671 nan 8.150 nan 0.000 0.520 100 V N 0.589 120.465 119.914 -0.063 0.000 2.655 100 V HA 0.207 4.327 4.120 -0.000 0.000 0.300 100 V C 1.116 177.132 176.094 -0.131 0.000 1.044 100 V CA -0.003 62.258 62.300 -0.065 0.000 1.095 100 V CB 0.505 32.296 31.823 -0.054 0.000 0.952 100 V HN 0.456 nan 8.190 nan 0.000 0.485 101 R N 2.046 122.429 120.500 -0.194 0.000 2.576 101 R HA 0.391 4.731 4.340 -0.000 0.000 0.237 101 R C 0.475 176.577 176.300 -0.329 0.000 0.917 101 R CA 0.721 56.555 56.100 -0.443 0.000 1.002 101 R CB 1.465 31.092 30.300 -1.121 0.000 1.428 101 R HN 0.904 nan 8.270 nan 0.000 0.603 102 G N 0.599 109.350 108.800 -0.082 0.000 2.495 102 G HA2 0.475 4.435 3.960 -0.000 0.000 0.294 102 G HA3 0.475 4.435 3.960 -0.000 0.000 0.294 102 G C -2.310 172.618 174.900 0.047 0.000 1.397 102 G CA -0.497 44.618 45.100 0.026 0.000 0.790 102 G HN -0.039 nan 8.290 nan 0.000 0.486 103 L N -0.143 121.085 121.223 0.009 0.000 2.455 103 L HA 0.885 5.225 4.340 -0.000 0.000 0.264 103 L C -0.435 176.356 176.870 -0.132 0.000 0.968 103 L CA -0.605 54.205 54.840 -0.049 0.000 0.827 103 L CB 2.007 44.034 42.059 -0.054 0.000 1.317 103 L HN 1.381 nan 8.230 nan 0.000 0.407 104 A N 4.768 127.438 122.820 -0.250 0.000 2.285 104 A HA 0.728 5.048 4.320 -0.000 0.000 0.310 104 A C -0.638 176.770 177.584 -0.294 0.000 1.266 104 A CA -0.585 51.193 52.037 -0.432 0.000 0.832 104 A CB 0.530 18.868 19.000 -1.103 0.000 1.163 104 A HN 0.703 nan 8.150 nan 0.000 0.499 105 R N 3.488 123.857 120.500 -0.218 0.000 2.265 105 R HA 0.603 4.943 4.340 -0.000 0.000 0.328 105 R C -1.200 174.937 176.300 -0.272 0.000 0.969 105 R CA -0.363 55.617 56.100 -0.200 0.000 0.832 105 R CB 0.476 30.690 30.300 -0.143 0.000 1.139 105 R HN 0.712 nan 8.270 nan 0.000 0.457 106 I N 4.817 125.183 120.570 -0.340 0.000 2.392 106 I HA 0.367 4.537 4.170 -0.000 0.000 0.295 106 I C -0.600 175.282 176.117 -0.392 0.000 0.985 106 I CA -1.076 59.911 61.300 -0.522 0.000 1.221 106 I CB 1.977 39.620 38.000 -0.595 0.000 1.366 106 I HN 0.265 nan 8.210 nan 0.000 0.467 107 V N 5.407 125.070 119.914 -0.418 0.000 2.612 107 V HA 0.255 4.375 4.120 -0.000 0.000 0.301 107 V C -0.361 175.591 176.094 -0.236 0.000 1.059 107 V CA -0.693 61.404 62.300 -0.340 0.000 0.886 107 V CB 1.689 33.170 31.823 -0.569 0.000 1.007 107 V HN 0.738 nan 8.190 nan 0.000 0.426 108 Q N 2.211 121.935 119.800 -0.126 0.000 2.286 108 Q HA 0.442 4.782 4.340 -0.000 0.000 0.257 108 Q C 0.453 176.457 176.000 0.007 0.000 0.941 108 Q CA -0.177 55.602 55.803 -0.039 0.000 0.912 108 Q CB 1.684 30.430 28.738 0.013 0.000 1.192 108 Q HN 0.867 nan 8.270 nan 0.000 0.410 109 V N 0.329 120.263 119.914 0.033 0.000 3.556 109 V HA 0.571 4.691 4.120 -0.000 0.000 0.287 109 V C 0.343 176.481 176.094 0.074 0.000 1.422 109 V CA 0.407 62.754 62.300 0.077 0.000 1.038 109 V CB 0.626 32.508 31.823 0.098 0.000 0.850 109 V HN 0.598 nan 8.190 nan 0.000 0.437 110 G N -0.363 108.476 108.800 0.065 0.000 2.660 110 G HA2 0.443 4.403 3.960 -0.000 0.000 0.294 110 G HA3 0.443 4.403 3.960 -0.000 0.000 0.294 110 G C 0.041 174.984 174.900 0.072 0.000 1.369 110 G CA 0.259 45.398 45.100 0.065 0.000 0.912 110 G HN 0.060 nan 8.290 nan 0.000 0.479 111 E N -0.301 119.942 120.200 0.070 0.000 2.284 111 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 111 E C 0.465 177.125 176.600 0.101 0.000 1.008 111 E CA 1.161 57.611 56.400 0.083 0.000 0.829 111 E CB -0.062 29.680 29.700 0.069 0.000 0.744 111 E HN 0.460 nan 8.360 nan 0.000 0.491 112 N N -0.734 118.015 118.700 0.081 0.000 2.785 112 N HA 0.122 4.862 4.740 -0.000 0.000 0.224 112 N C -1.935 173.610 175.510 0.058 0.000 1.448 112 N CA -0.188 52.908 53.050 0.077 0.000 0.748 112 N CB 0.530 39.057 38.487 0.067 0.000 1.385 112 N HN -0.099 nan 8.380 nan 0.000 0.538 113 K N 1.275 121.715 120.400 0.066 0.000 2.560 113 K HA 0.109 4.429 4.320 -0.000 0.000 0.276 113 K C -1.687 174.957 176.600 0.073 0.000 1.025 113 K CA -0.447 55.881 56.287 0.069 0.000 0.974 113 K CB 0.826 33.359 32.500 0.054 0.000 1.347 113 K HN 0.195 nan 8.250 nan 0.000 0.447 114 T N 1.427 116.051 114.554 0.117 0.000 2.887 114 T HA 0.608 4.958 4.350 -0.000 0.000 0.288 114 T C -0.108 174.650 174.700 0.097 0.000 1.021 114 T CA -1.026 61.107 62.100 0.055 0.000 1.000 114 T CB 1.027 69.897 68.868 0.003 0.000 1.034 114 T HN 0.343 nan 8.240 nan 0.000 0.467 115 L N 1.760 122.931 121.223 -0.087 0.000 2.343 115 L HA 0.607 4.947 4.340 -0.000 0.000 0.275 115 L C -0.926 175.854 176.870 -0.149 0.000 1.056 115 L CA -0.980 53.820 54.840 -0.066 0.000 0.804 115 L CB 0.784 42.782 42.059 -0.101 0.000 1.203 115 L HN 0.625 nan 8.230 nan 0.000 0.440 116 F N 0.465 120.421 119.950 0.009 0.000 2.500 116 F HA 0.191 4.718 4.527 -0.000 0.000 0.349 116 F C -0.043 175.863 175.800 0.177 0.000 1.127 116 F CA -0.975 57.044 58.000 0.032 0.000 0.998 116 F CB 1.232 40.194 39.000 -0.064 0.000 1.237 116 F HN 0.336 nan 8.300 nan 0.000 0.439 117 D N 5.006 125.547 120.400 0.235 0.000 2.468 117 D HA 0.290 4.930 4.640 -0.000 0.000 0.218 117 D C -0.324 175.997 176.300 0.035 0.000 1.155 117 D CA 0.040 54.139 54.000 0.165 0.000 0.924 117 D CB 0.177 40.967 40.800 -0.017 0.000 1.029 117 D HN 0.372 nan 8.370 nan 0.000 0.515 118 I N 2.976 123.589 120.570 0.072 0.000 2.325 118 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 118 I C 0.208 176.340 176.117 0.024 0.000 1.019 118 I CA -0.229 61.077 61.300 0.009 0.000 1.302 118 I CB 1.446 39.475 38.000 0.049 0.000 1.401 118 I HN 0.156 nan 8.210 nan 0.000 0.485 119 T N 5.384 119.939 114.554 0.002 0.000 2.861 119 T HA 0.607 4.957 4.350 -0.000 0.000 0.287 119 T C -0.464 174.247 174.700 0.019 0.000 1.003 119 T CA -0.622 61.481 62.100 0.004 0.000 0.977 119 T CB 2.294 71.149 68.868 -0.022 0.000 0.996 119 T HN 0.174 nan 8.240 nan 0.000 0.448 120 V N 3.120 123.035 119.914 0.002 0.000 2.525 120 V HA 0.526 4.646 4.120 -0.000 0.000 0.299 120 V C -0.458 175.585 176.094 -0.086 0.000 1.034 120 V CA -0.851 61.426 62.300 -0.038 0.000 0.863 120 V CB 1.719 33.516 31.823 -0.043 0.000 0.999 120 V HN 0.957 nan 8.190 nan 0.000 0.423 121 N N 3.243 121.871 118.700 -0.120 0.000 2.504 121 N HA 0.528 5.268 4.740 -0.000 0.000 0.280 121 N C 0.328 175.759 175.510 -0.132 0.000 1.052 121 N CA 0.423 53.411 53.050 -0.103 0.000 0.887 121 N CB 1.632 40.073 38.487 -0.077 0.000 1.323 121 N HN 1.084 nan 8.380 nan 0.000 0.509 122 G N 1.879 110.607 108.800 -0.120 0.000 2.215 122 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.198 122 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.198 122 G C -0.154 174.668 174.900 -0.130 0.000 1.047 122 G CA -0.025 45.006 45.100 -0.115 0.000 0.747 122 G HN 0.631 nan 8.290 nan 0.000 0.495 123 V N -1.783 118.045 119.914 -0.143 0.000 2.607 123 V HA 0.720 4.840 4.120 -0.000 0.000 0.289 123 V C -0.250 175.802 176.094 -0.069 0.000 1.053 123 V CA -1.165 61.030 62.300 -0.175 0.000 0.996 123 V CB 1.459 33.111 31.823 -0.285 0.000 0.995 123 V HN 0.085 nan 8.190 nan 0.000 0.476 124 P HA 0.008 nan 4.420 nan 0.000 0.225 124 P C 0.321 177.577 177.300 -0.074 0.000 1.156 124 P CA 0.833 63.888 63.100 -0.076 0.000 0.787 124 P CB 0.554 32.181 31.700 -0.121 0.000 0.802 125 E N 0.197 120.264 120.200 -0.221 0.000 2.145 125 E HA 0.499 4.849 4.350 -0.000 0.000 0.262 125 E C -0.516 175.889 176.600 -0.325 0.000 0.883 125 E CA -0.836 55.413 56.400 -0.251 0.000 0.748 125 E CB 1.204 30.730 29.700 -0.290 0.000 1.140 125 E HN -0.022 nan 8.360 nan 0.000 0.417 126 A N 3.097 125.497 122.820 -0.701 0.000 2.475 126 A HA 0.645 4.965 4.320 -0.000 0.000 0.239 126 A C 0.725 177.882 177.584 -0.711 0.000 1.087 126 A CA 0.790 52.235 52.037 -0.987 0.000 0.779 126 A CB 0.251 18.335 19.000 -1.526 0.000 1.036 126 A HN 0.863 nan 8.150 nan 0.000 0.506 127 G N 0.072 108.221 108.800 -1.085 0.000 2.357 127 G HA2 0.157 4.117 3.960 -0.000 0.000 0.289 127 G HA3 0.157 4.117 3.960 -0.000 0.000 0.289 127 G C -1.313 173.322 174.900 -0.442 0.000 1.302 127 G CA -0.794 43.842 45.100 -0.773 0.000 0.936 127 G HN 0.781 nan 8.290 nan 0.000 0.513 128 N N 0.505 119.115 118.700 -0.150 0.000 2.439 128 N HA 0.507 5.247 4.740 -0.000 0.000 0.249 128 N C -1.052 174.227 175.510 -0.385 0.000 1.003 128 N CA -0.003 53.017 53.050 -0.050 0.000 0.942 128 N CB 0.783 39.301 38.487 0.051 0.000 1.115 128 N HN 0.350 nan 8.380 nan 0.000 0.505 129 Y N 1.267 121.364 120.300 -0.339 0.000 2.354 129 Y HA 0.297 4.847 4.550 -0.000 0.000 0.322 129 Y C 0.788 176.368 175.900 -0.534 0.000 1.253 129 Y CA -0.306 57.550 58.100 -0.407 0.000 1.272 129 Y CB 0.920 39.306 38.460 -0.123 0.000 1.255 129 Y HN 0.339 nan 8.280 nan 0.000 0.500 130 H N 0.649 119.785 119.070 0.110 0.000 2.547 130 H HA 0.665 5.221 4.556 -0.000 0.000 0.342 130 H C -0.717 174.621 175.328 0.016 0.000 1.048 130 H CA -0.993 55.089 56.048 0.055 0.000 1.204 130 H CB 1.474 31.242 29.762 0.010 0.000 1.493 130 H HN 0.760 nan 8.280 nan 0.000 0.511 131 A N 2.652 125.551 122.820 0.131 0.000 2.304 131 A HA 0.641 4.961 4.320 -0.000 0.000 0.301 131 A C 0.091 177.707 177.584 0.053 0.000 1.132 131 A CA -0.301 51.727 52.037 -0.014 0.000 0.819 131 A CB 0.676 19.663 19.000 -0.022 0.000 1.094 131 A HN 0.805 nan 8.150 nan 0.000 0.492 132 S N 0.718 116.311 115.700 -0.178 0.000 2.565 132 S HA 0.602 5.072 4.470 -0.000 0.000 0.274 132 S C -1.153 173.340 174.600 -0.179 0.000 1.144 132 S CA -0.679 57.500 58.200 -0.036 0.000 0.849 132 S CB 0.380 63.585 63.200 0.009 0.000 1.103 132 S HN 0.661 nan 8.310 nan 0.000 0.455 133 I N 2.756 123.352 120.570 0.044 0.000 2.377 133 I HA 0.418 4.588 4.170 -0.000 0.000 0.293 133 I C 0.329 176.631 176.117 0.309 0.000 0.987 133 I CA -0.611 60.768 61.300 0.132 0.000 1.185 133 I CB 1.226 39.419 38.000 0.323 0.000 1.341 133 I HN 0.671 nan 8.210 nan 0.000 0.455 134 H N 3.934 123.007 119.070 0.005 0.000 2.496 134 H HA 0.140 4.696 4.556 -0.000 0.000 0.342 134 H C 0.589 175.899 175.328 -0.029 0.000 1.170 134 H CA -0.614 55.442 56.048 0.013 0.000 1.274 134 H CB 2.201 31.943 29.762 -0.034 0.000 1.538 134 H HN 0.650 nan 8.280 nan 0.000 0.542 135 E N 1.682 121.942 120.200 0.100 0.000 2.086 135 E HA -0.213 4.137 4.350 -0.000 0.000 0.205 135 E C -0.249 176.305 176.600 -0.076 0.000 1.027 135 E CA 1.610 58.014 56.400 0.007 0.000 0.830 135 E CB 0.271 29.994 29.700 0.038 0.000 0.751 135 E HN 0.345 nan 8.360 nan 0.000 0.456 136 K N -1.739 118.647 120.400 -0.022 0.000 2.156 136 K HA 0.396 4.716 4.320 -0.000 0.000 0.250 136 K C -0.018 176.560 176.600 -0.038 0.000 0.955 136 K CA 0.153 56.416 56.287 -0.039 0.000 0.855 136 K CB 1.948 34.436 32.500 -0.020 0.000 1.101 136 K HN 0.089 nan 8.250 nan 0.000 0.434 137 G N 0.856 109.630 108.800 -0.044 0.000 3.949 137 G HA2 0.014 3.974 3.960 -0.000 0.000 0.295 137 G HA3 0.014 3.974 3.960 -0.000 0.000 0.295 137 G C -0.828 174.057 174.900 -0.025 0.000 1.286 137 G CA -0.086 44.995 45.100 -0.033 0.000 1.171 137 G HN 0.463 nan 8.290 nan 0.000 0.586 138 D N 0.991 121.369 120.400 -0.036 0.000 2.427 138 D HA 0.205 4.845 4.640 -0.000 0.000 0.226 138 D C 1.083 177.331 176.300 -0.086 0.000 1.076 138 D CA -0.648 53.331 54.000 -0.035 0.000 0.849 138 D CB 1.750 42.534 40.800 -0.026 0.000 1.052 138 D HN 0.087 nan 8.370 nan 0.000 0.515 139 V N 1.869 121.729 119.914 -0.089 0.000 3.271 139 V HA 0.109 4.229 4.120 -0.000 0.000 0.327 139 V C 1.675 177.698 176.094 -0.118 0.000 1.389 139 V CA 0.527 62.664 62.300 -0.272 0.000 1.156 139 V CB -0.501 31.138 31.823 -0.306 0.000 1.103 139 V HN 0.446 nan 8.190 nan 0.000 0.453 140 S N 1.800 117.495 115.700 -0.008 0.000 2.387 140 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 140 S C 1.343 175.977 174.600 0.056 0.000 1.035 140 S CA 1.617 59.851 58.200 0.057 0.000 1.014 140 S CB -0.555 62.664 63.200 0.033 0.000 0.836 140 S HN 0.783 nan 8.310 nan 0.000 0.466 141 K N 1.685 122.074 120.400 -0.018 0.000 2.896 141 K HA 0.495 4.815 4.320 -0.000 0.000 0.210 141 K C 0.891 177.448 176.600 -0.071 0.000 1.116 141 K CA 0.007 56.292 56.287 -0.005 0.000 1.050 141 K CB 0.540 33.036 32.500 -0.006 0.000 0.812 141 K HN 0.441 nan 8.250 nan 0.000 0.462 142 G N 1.050 109.711 108.800 -0.232 0.000 2.569 142 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.259 142 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.259 142 G C 0.888 175.574 174.900 -0.356 0.000 1.263 142 G CA 0.010 44.837 45.100 -0.455 0.000 0.928 142 G HN 0.342 nan 8.290 nan 0.000 0.572 143 V N -1.558 118.223 119.914 -0.221 0.000 2.828 143 V HA -0.022 4.098 4.120 -0.000 0.000 0.260 143 V C 2.184 178.262 176.094 -0.027 0.000 1.101 143 V CA 3.055 65.281 62.300 -0.124 0.000 1.123 143 V CB -0.482 31.306 31.823 -0.058 0.000 0.704 143 V HN 0.866 nan 8.190 nan 0.000 0.493 144 E N 2.068 122.245 120.200 -0.038 0.000 2.072 144 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 144 E C 2.117 178.708 176.600 -0.016 0.000 0.985 144 E CA 1.644 58.037 56.400 -0.011 0.000 0.801 144 E CB -0.199 29.494 29.700 -0.011 0.000 0.750 144 E HN 0.868 nan 8.360 nan 0.000 0.452 145 S N -0.232 115.442 115.700 -0.043 0.000 2.660 145 S HA -0.052 4.418 4.470 -0.000 0.000 0.223 145 S C 1.598 176.180 174.600 -0.029 0.000 0.963 145 S CA 0.885 59.062 58.200 -0.037 0.000 0.932 145 S CB -0.241 62.929 63.200 -0.049 0.000 0.775 145 S HN 0.327 nan 8.310 nan 0.000 0.531 146 T N -2.149 112.402 114.554 -0.004 0.000 3.086 146 T HA 0.514 4.864 4.350 -0.000 0.000 0.250 146 T C 1.214 175.948 174.700 0.058 0.000 1.074 146 T CA 0.234 62.358 62.100 0.041 0.000 0.988 146 T CB -0.574 68.354 68.868 0.100 0.000 0.988 146 T HN 1.063 nan 8.240 nan 0.000 0.530 147 G N 2.630 111.439 108.800 0.015 0.000 2.752 147 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.234 147 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.234 147 G C -0.364 174.463 174.900 -0.122 0.000 1.367 147 G CA -0.379 44.703 45.100 -0.030 0.000 0.879 147 G HN 0.922 nan 8.290 nan 0.000 0.563 148 K N -0.901 119.421 120.400 -0.130 0.000 2.230 148 K HA 0.546 4.866 4.320 -0.000 0.000 0.253 148 K C 0.485 176.905 176.600 -0.300 0.000 1.008 148 K CA -0.651 55.507 56.287 -0.215 0.000 0.910 148 K CB 0.722 33.152 32.500 -0.117 0.000 0.994 148 K HN 0.530 nan 8.250 nan 0.000 0.495 149 V N 1.512 121.208 119.914 -0.363 0.000 2.673 149 V HA -0.120 4.000 4.120 -0.000 0.000 0.303 149 V C 0.607 176.697 176.094 -0.007 0.000 1.046 149 V CA 0.253 62.398 62.300 -0.258 0.000 1.126 149 V CB 0.323 32.027 31.823 -0.199 0.000 0.934 149 V HN 0.947 nan 8.190 nan 0.000 0.487 150 W N 3.990 125.227 121.300 -0.106 0.000 2.735 150 W HA 0.238 4.898 4.660 -0.000 0.000 0.264 150 W C 0.669 177.166 176.519 -0.037 0.000 1.233 150 W CA 0.703 58.011 57.345 -0.062 0.000 1.408 150 W CB 0.347 29.792 29.460 -0.024 0.000 1.038 150 W HN 0.730 nan 8.180 nan 0.000 0.603 151 H N -0.275 118.783 119.070 -0.020 0.000 3.137 151 H HA 0.242 4.798 4.556 -0.000 0.000 0.336 151 H C -1.426 173.711 175.328 -0.317 0.000 1.055 151 H CA -0.969 54.907 56.048 -0.287 0.000 1.349 151 H CB 0.967 30.504 29.762 -0.375 0.000 1.939 151 H HN -0.178 nan 8.280 nan 0.000 0.487 152 K N 5.957 125.823 120.400 -0.889 0.000 2.265 152 K HA 0.321 4.641 4.320 -0.000 0.000 0.267 152 K C -1.072 175.040 176.600 -0.814 0.000 0.994 152 K CA -0.567 55.348 56.287 -0.619 0.000 0.860 152 K CB 0.572 32.867 32.500 -0.342 0.000 1.099 152 K HN 0.270 nan 8.250 nan 0.000 0.448 153 F N 2.318 122.032 119.950 -0.393 0.000 2.406 153 F HA 0.088 4.614 4.527 -0.000 0.000 0.327 153 F C 1.335 177.049 175.800 -0.142 0.000 1.153 153 F CA -0.041 57.815 58.000 -0.240 0.000 1.218 153 F CB 0.850 39.776 39.000 -0.123 0.000 1.215 153 F HN 0.663 nan 8.300 nan 0.000 0.570 154 D N -0.209 120.251 120.400 0.100 0.000 2.394 154 D HA 0.021 4.660 4.640 -0.000 0.000 0.226 154 D C 0.105 176.474 176.300 0.115 0.000 0.990 154 D CA 0.533 54.568 54.000 0.059 0.000 0.902 154 D CB -0.089 40.717 40.800 0.010 0.000 1.038 154 D HN 0.442 nan 8.370 nan 0.000 0.499 155 E N 1.889 122.172 120.200 0.138 0.000 2.417 155 E HA 0.149 4.499 4.350 -0.000 0.000 0.261 155 E C -2.149 174.547 176.600 0.159 0.000 1.000 155 E CA -0.677 55.801 56.400 0.131 0.000 0.919 155 E CB 0.496 30.269 29.700 0.121 0.000 0.955 155 E HN 0.113 nan 8.360 nan 0.000 0.455 156 P HA 0.228 nan 4.420 nan 0.000 0.277 156 P C -0.502 176.882 177.300 0.140 0.000 1.271 156 P CA -0.346 62.862 63.100 0.180 0.000 0.795 156 P CB 0.664 32.471 31.700 0.178 0.000 1.101 157 I N 0.460 121.103 120.570 0.122 0.000 2.428 157 I HA 0.196 4.366 4.170 -0.000 0.000 0.279 157 I C 0.057 176.274 176.117 0.166 0.000 1.040 157 I CA -0.413 60.968 61.300 0.135 0.000 1.171 157 I CB 0.588 38.665 38.000 0.128 0.000 1.312 157 I HN 0.186 nan 8.210 nan 0.000 0.470 158 E N 5.168 125.488 120.200 0.201 0.000 2.292 158 E HA 0.111 4.461 4.350 -0.000 0.000 0.265 158 E C -0.730 176.031 176.600 0.269 0.000 1.093 158 E CA -0.145 56.453 56.400 0.329 0.000 0.922 158 E CB 0.586 30.495 29.700 0.348 0.000 1.001 158 E HN 0.514 nan 8.360 nan 0.000 0.444 159 C N 4.730 124.061 119.300 0.053 0.000 2.170 159 C HA 0.288 4.748 4.460 -0.000 0.000 0.339 159 C C 0.173 174.910 174.990 -0.422 0.000 1.056 159 C CA -0.501 58.452 59.018 -0.109 0.000 1.535 159 C CB -1.502 26.146 27.740 -0.153 0.000 1.785 159 C HN 0.791 nan 8.230 nan 0.000 0.440 160 F N -0.062 119.962 119.950 0.123 0.000 2.880 160 F HA 0.189 4.716 4.527 -0.000 0.000 0.346 160 F C 1.135 177.111 175.800 0.293 0.000 1.054 160 F CA -0.384 57.718 58.000 0.169 0.000 1.151 160 F CB -0.187 38.860 39.000 0.077 0.000 1.066 160 F HN 0.345 nan 8.300 nan 0.000 0.566 161 N N 2.156 121.056 118.700 0.334 0.000 2.415 161 N HA -0.021 4.719 4.740 -0.000 0.000 0.248 161 N C 0.063 175.635 175.510 0.104 0.000 1.271 161 N CA 0.050 53.214 53.050 0.191 0.000 0.913 161 N CB 0.584 39.141 38.487 0.116 0.000 1.129 161 N HN 0.285 nan 8.380 nan 0.000 0.444 162 E N 0.063 120.262 120.200 -0.003 0.000 2.338 162 E HA 0.046 4.396 4.350 -0.000 0.000 0.272 162 E C -0.577 175.952 176.600 -0.120 0.000 1.029 162 E CA -0.162 56.152 56.400 -0.144 0.000 0.872 162 E CB 0.728 30.359 29.700 -0.116 0.000 1.015 162 E HN 0.399 nan 8.360 nan 0.000 0.417 163 S N 2.483 118.075 115.700 -0.179 0.000 2.525 163 S HA 0.036 4.505 4.470 -0.000 0.000 0.278 163 S C 0.779 175.318 174.600 -0.102 0.000 1.234 163 S CA -0.651 57.477 58.200 -0.121 0.000 1.058 163 S CB 0.798 63.920 63.200 -0.129 0.000 0.983 163 S HN 0.621 nan 8.310 nan 0.000 0.495 164 D N 4.617 124.973 120.400 -0.074 0.000 2.371 164 D HA -0.098 4.542 4.640 -0.000 0.000 0.221 164 D C 1.582 177.845 176.300 -0.062 0.000 0.986 164 D CA 0.530 54.493 54.000 -0.062 0.000 0.899 164 D CB 0.014 40.785 40.800 -0.048 0.000 0.902 164 D HN 0.490 nan 8.370 nan 0.000 0.530 165 L N 0.213 121.394 121.223 -0.071 0.000 2.084 165 L HA 0.176 4.516 4.340 -0.000 0.000 0.202 165 L C 1.591 178.421 176.870 -0.067 0.000 1.074 165 L CA 1.077 55.878 54.840 -0.064 0.000 0.757 165 L CB -0.268 41.751 42.059 -0.067 0.000 0.918 165 L HN 0.076 nan 8.230 nan 0.000 0.444 166 G N -1.707 107.041 108.800 -0.086 0.000 2.524 166 G HA2 0.374 4.334 3.960 -0.000 0.000 0.310 166 G HA3 0.374 4.334 3.960 -0.000 0.000 0.310 166 G C -0.234 174.597 174.900 -0.116 0.000 1.279 166 G CA -0.456 44.593 45.100 -0.086 0.000 0.974 166 G HN -0.126 nan 8.290 nan 0.000 0.484 167 K N 0.312 120.655 120.400 -0.096 0.000 2.280 167 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 167 K C 1.019 177.524 176.600 -0.158 0.000 1.047 167 K CA 1.452 57.676 56.287 -0.105 0.000 0.942 167 K CB 0.057 32.516 32.500 -0.068 0.000 0.739 167 K HN 0.550 nan 8.250 nan 0.000 0.457 168 N N -0.305 118.294 118.700 -0.169 0.000 2.497 168 N HA 0.169 4.909 4.740 -0.000 0.000 0.284 168 N C -0.662 174.664 175.510 -0.307 0.000 1.459 168 N CA -0.188 52.723 53.050 -0.231 0.000 0.899 168 N CB 0.139 38.580 38.487 -0.076 0.000 1.316 168 N HN -0.045 nan 8.380 nan 0.000 0.500 169 L N -0.116 120.883 121.223 -0.373 0.000 2.331 169 L HA 0.601 4.941 4.340 -0.000 0.000 0.268 169 L C -0.782 175.772 176.870 -0.527 0.000 1.015 169 L CA -1.104 53.583 54.840 -0.256 0.000 0.807 169 L CB 0.952 42.931 42.059 -0.133 0.000 1.293 169 L HN 0.037 nan 8.230 nan 0.000 0.451 170 Y N -1.040 119.201 120.300 -0.100 0.000 2.605 170 Y HA 0.602 5.152 4.550 -0.000 0.000 0.343 170 Y C 0.176 176.003 175.900 -0.122 0.000 1.036 170 Y CA -0.771 57.271 58.100 -0.097 0.000 1.065 170 Y CB 2.166 40.555 38.460 -0.118 0.000 1.288 170 Y HN 0.566 nan 8.280 nan 0.000 0.481 171 S N -0.551 115.192 115.700 0.072 0.000 2.720 171 S HA 1.008 5.478 4.470 -0.000 0.000 0.287 171 S C -0.554 174.063 174.600 0.028 0.000 1.168 171 S CA -0.374 57.825 58.200 -0.002 0.000 0.832 171 S CB 2.138 65.328 63.200 -0.017 0.000 1.166 171 S HN 1.408 nan 8.310 nan 0.000 0.493 172 G N -0.297 108.511 108.800 0.013 0.000 2.451 172 G HA2 0.631 4.591 3.960 -0.000 0.000 0.292 172 G HA3 0.631 4.591 3.960 -0.000 0.000 0.292 172 G C -2.241 172.683 174.900 0.041 0.000 1.427 172 G CA -0.677 44.453 45.100 0.050 0.000 0.792 172 G HN 1.113 nan 8.290 nan 0.000 0.498 173 K N -1.635 118.803 120.400 0.064 0.000 2.597 173 K HA 0.789 5.109 4.320 -0.000 0.000 0.282 173 K C -1.696 174.959 176.600 0.092 0.000 0.975 173 K CA -0.931 55.392 56.287 0.060 0.000 0.867 173 K CB 2.176 34.696 32.500 0.032 0.000 1.465 173 K HN 0.883 nan 8.250 nan 0.000 0.417 174 T N 1.202 115.822 114.554 0.112 0.000 3.291 174 T HA 0.388 4.738 4.350 -0.000 0.000 0.344 174 T C -2.180 172.665 174.700 0.241 0.000 1.293 174 T CA -0.615 61.578 62.100 0.155 0.000 1.108 174 T CB 0.683 69.629 68.868 0.130 0.000 1.231 174 T HN 0.498 nan 8.240 nan 0.000 0.474 175 F N 6.993 126.981 119.950 0.062 0.000 2.359 175 F HA 0.558 5.085 4.527 -0.000 0.000 0.355 175 F C -0.721 175.140 175.800 0.101 0.000 1.132 175 F CA -1.543 56.502 58.000 0.076 0.000 1.246 175 F CB -0.564 38.480 39.000 0.073 0.000 1.569 175 F HN 0.432 nan 8.300 nan 0.000 0.561 176 L N 1.999 123.297 121.223 0.124 0.000 2.479 176 L HA 0.497 4.837 4.340 -0.000 0.000 0.248 176 L C 0.369 177.253 176.870 0.024 0.000 1.205 176 L CA -0.343 54.526 54.840 0.048 0.000 0.817 176 L CB 1.002 43.068 42.059 0.012 0.000 1.162 176 L HN 0.433 nan 8.230 nan 0.000 0.486 177 S N -0.393 115.375 115.700 0.114 0.000 2.543 177 S HA 0.893 5.363 4.470 -0.000 0.000 0.271 177 S C -1.442 173.285 174.600 0.211 0.000 1.148 177 S CA -0.070 58.219 58.200 0.148 0.000 0.914 177 S CB 1.298 64.495 63.200 -0.005 0.000 1.096 177 S HN 0.948 nan 8.310 nan 0.000 0.471 178 A N 4.349 127.328 122.820 0.265 0.000 2.572 178 A HA 0.870 5.190 4.320 -0.000 0.000 0.295 178 A C -2.806 174.822 177.584 0.073 0.000 1.072 178 A CA -1.497 50.616 52.037 0.127 0.000 0.691 178 A CB 1.626 20.640 19.000 0.023 0.000 1.291 178 A HN 0.573 nan 8.150 nan 0.000 0.404 179 P HA 0.167 nan 4.420 nan 0.000 0.254 179 P C -0.794 176.466 177.300 -0.068 0.000 1.631 179 P CA 0.383 63.463 63.100 -0.034 0.000 0.861 179 P CB -0.509 31.158 31.700 -0.056 0.000 1.663 180 L N 2.696 123.903 121.223 -0.027 0.000 2.264 180 L HA 0.402 4.742 4.340 -0.000 0.000 0.287 180 L C -2.001 174.903 176.870 0.057 0.000 1.039 180 L CA -2.575 52.259 54.840 -0.011 0.000 0.829 180 L CB 1.373 43.465 42.059 0.054 0.000 1.211 180 L HN -0.133 nan 8.230 nan 0.000 0.427 181 P HA 0.053 nan 4.420 nan 0.000 0.272 181 P C 0.515 177.774 177.300 -0.069 0.000 1.223 181 P CA -0.229 62.863 63.100 -0.012 0.000 0.784 181 P CB 1.157 32.880 31.700 0.038 0.000 0.923 182 T N 1.116 115.692 114.554 0.036 0.000 2.803 182 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 182 T C 1.462 176.193 174.700 0.052 0.000 1.052 182 T CA 1.449 63.568 62.100 0.032 0.000 1.136 182 T CB -0.538 68.359 68.868 0.048 0.000 0.864 182 T HN 0.633 nan 8.240 nan 0.000 0.467 183 W N 1.645 122.972 121.300 0.045 0.000 2.421 183 W HA -0.058 4.602 4.660 -0.000 0.000 0.270 183 W C 1.106 177.647 176.519 0.036 0.000 1.233 183 W CA 0.518 57.883 57.345 0.034 0.000 1.226 183 W CB -0.661 28.821 29.460 0.037 0.000 1.121 183 W HN 0.377 nan 8.180 nan 0.000 0.579 184 Q N 0.588 119.990 119.800 -0.665 0.000 2.408 184 Q HA 0.109 4.449 4.340 -0.000 0.000 0.205 184 Q C 2.435 178.163 176.000 -0.453 0.000 0.919 184 Q CA 0.403 55.838 55.803 -0.613 0.000 0.932 184 Q CB 0.177 28.541 28.738 -0.624 0.000 1.058 184 Q HN 0.359 nan 8.270 nan 0.000 0.517 185 L N 0.810 121.877 121.223 -0.260 0.000 2.102 185 L HA 0.060 4.400 4.340 -0.000 0.000 0.202 185 L C 1.205 177.988 176.870 -0.146 0.000 1.076 185 L CA -0.049 54.674 54.840 -0.194 0.000 0.761 185 L CB -0.367 41.709 42.059 0.029 0.000 0.921 185 L HN 0.268 nan 8.230 nan 0.000 0.444 186 I N -0.344 120.186 120.570 -0.067 0.000 2.775 186 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 186 I C 1.024 177.106 176.117 -0.058 0.000 1.203 186 I CA 0.896 62.176 61.300 -0.033 0.000 1.433 186 I CB 0.292 38.297 38.000 0.008 0.000 1.354 186 I HN 0.335 nan 8.210 nan 0.000 0.579 187 G N 4.162 112.935 108.800 -0.046 0.000 2.232 187 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.226 187 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.226 187 G C 0.664 175.513 174.900 -0.084 0.000 0.996 187 G CA 0.141 45.210 45.100 -0.051 0.000 0.626 187 G HN 0.816 nan 8.290 nan 0.000 0.509 188 R N 0.352 120.775 120.500 -0.129 0.000 2.603 188 R HA 0.730 5.070 4.340 -0.000 0.000 0.225 188 R C 0.348 176.619 176.300 -0.049 0.000 1.300 188 R CA 0.171 56.178 56.100 -0.155 0.000 1.075 188 R CB 0.633 30.726 30.300 -0.346 0.000 1.663 188 R HN 0.540 nan 8.270 nan 0.000 0.546 189 S N -0.213 115.473 115.700 -0.023 0.000 2.526 189 S HA 0.486 4.956 4.470 -0.000 0.000 0.293 189 S C -1.036 173.610 174.600 0.076 0.000 1.092 189 S CA -0.789 57.428 58.200 0.028 0.000 0.980 189 S CB 1.258 64.439 63.200 -0.030 0.000 1.048 189 S HN 0.440 nan 8.310 nan 0.000 0.483 190 F N 2.556 122.508 119.950 0.003 0.000 2.427 190 F HA 0.675 5.202 4.527 -0.000 0.000 0.346 190 F C -0.875 174.890 175.800 -0.058 0.000 1.120 190 F CA -0.488 57.534 58.000 0.037 0.000 1.033 190 F CB 1.239 40.295 39.000 0.093 0.000 1.126 190 F HN 0.523 nan 8.300 nan 0.000 0.462 191 V N 7.451 127.161 119.914 -0.339 0.000 2.540 191 V HA 0.463 4.583 4.120 -0.000 0.000 0.302 191 V C -0.271 175.651 176.094 -0.288 0.000 1.035 191 V CA -0.818 61.299 62.300 -0.306 0.000 0.873 191 V CB 1.890 33.373 31.823 -0.568 0.000 0.992 191 V HN 0.569 nan 8.190 nan 0.000 0.428 192 I N 4.381 124.759 120.570 -0.320 0.000 2.418 192 I HA 0.662 4.832 4.170 -0.000 0.000 0.287 192 I C -0.182 175.609 176.117 -0.544 0.000 1.008 192 I CA -0.042 61.022 61.300 -0.393 0.000 1.104 192 I CB 2.065 39.782 38.000 -0.473 0.000 1.264 192 I HN 0.808 nan 8.210 nan 0.000 0.438 193 S N 6.026 121.624 115.700 -0.170 0.000 2.607 193 S HA 0.703 5.173 4.470 -0.000 0.000 0.273 193 S C -1.144 173.454 174.600 -0.003 0.000 1.148 193 S CA -0.874 57.304 58.200 -0.037 0.000 0.833 193 S CB 2.904 66.085 63.200 -0.031 0.000 1.130 193 S HN 0.660 nan 8.310 nan 0.000 0.470 194 K N 0.359 120.710 120.400 -0.082 0.000 2.508 194 K HA 0.566 4.886 4.320 -0.000 0.000 0.260 194 K C -0.994 175.533 176.600 -0.122 0.000 0.949 194 K CA -0.477 55.629 56.287 -0.302 0.000 0.834 194 K CB 2.265 34.158 32.500 -1.011 0.000 1.365 194 K HN 0.665 nan 8.250 nan 0.000 0.437 195 S N 3.207 118.852 115.700 -0.093 0.000 2.510 195 S HA 0.242 4.712 4.470 -0.000 0.000 0.279 195 S C 0.148 174.702 174.600 -0.077 0.000 1.284 195 S CA -0.630 57.545 58.200 -0.040 0.000 1.059 195 S CB -0.059 63.123 63.200 -0.029 0.000 0.901 195 S HN 0.473 nan 8.310 nan 0.000 0.491 196 L N 5.322 126.536 121.223 -0.014 0.000 2.485 196 L HA 0.106 4.446 4.340 -0.000 0.000 0.275 196 L C 1.531 178.346 176.870 -0.092 0.000 1.207 196 L CA -0.516 54.309 54.840 -0.025 0.000 0.855 196 L CB 0.281 42.391 42.059 0.085 0.000 1.114 196 L HN 0.690 nan 8.230 nan 0.000 0.485 197 N N 0.806 119.400 118.700 -0.176 0.000 2.244 197 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 197 N C 0.355 175.552 175.510 -0.521 0.000 1.016 197 N CA 1.249 54.079 53.050 -0.367 0.000 0.866 197 N CB 0.036 38.235 38.487 -0.479 0.000 0.980 197 N HN 0.509 nan 8.380 nan 0.000 0.430 198 H N -0.454 118.622 119.070 0.011 0.000 2.439 198 H HA 0.193 4.749 4.556 -0.000 0.000 0.230 198 H C -1.603 173.755 175.328 0.050 0.000 1.420 198 H CA -1.242 54.821 56.048 0.026 0.000 1.305 198 H CB 1.221 30.997 29.762 0.023 0.000 1.667 198 H HN 0.144 nan 8.280 nan 0.000 0.515 199 P HA -0.212 nan 4.420 nan 0.000 0.222 199 P C 0.887 178.254 177.300 0.113 0.000 1.142 199 P CA 1.134 64.306 63.100 0.121 0.000 0.788 199 P CB 0.378 32.129 31.700 0.085 0.000 0.767 200 E N 0.333 120.601 120.200 0.112 0.000 2.118 200 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 200 E C 1.543 178.190 176.600 0.079 0.000 0.992 200 E CA 0.944 57.396 56.400 0.087 0.000 0.804 200 E CB -0.926 28.827 29.700 0.088 0.000 0.741 200 E HN 0.261 nan 8.360 nan 0.000 0.458 201 N N 0.734 119.493 118.700 0.099 0.000 2.467 201 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 201 N C -0.191 175.372 175.510 0.089 0.000 1.106 201 N CA 0.526 53.624 53.050 0.079 0.000 0.892 201 N CB 0.196 38.726 38.487 0.072 0.000 0.969 201 N HN 0.180 nan 8.380 nan 0.000 0.454 202 E N 1.638 121.901 120.200 0.106 0.000 2.167 202 E HA 0.153 4.503 4.350 -0.000 0.000 0.284 202 E C -2.016 174.617 176.600 0.054 0.000 1.016 202 E CA -1.941 54.518 56.400 0.097 0.000 0.817 202 E CB 1.167 30.948 29.700 0.136 0.000 1.080 202 E HN 0.131 nan 8.360 nan 0.000 0.397 203 P HA -0.000 nan 4.420 nan 0.000 0.231 203 P C -0.999 176.305 177.300 0.007 0.000 1.756 203 P CA 0.152 63.263 63.100 0.019 0.000 0.990 203 P CB -0.246 31.462 31.700 0.014 0.000 1.973 204 S N -1.310 114.397 115.700 0.012 0.000 2.712 204 S HA 0.090 4.560 4.470 -0.000 0.000 0.279 204 S C 0.528 175.138 174.600 0.017 0.000 1.025 204 S CA -0.595 57.608 58.200 0.004 0.000 0.861 204 S CB -0.277 62.911 63.200 -0.020 0.000 1.091 204 S HN 0.090 nan 8.310 nan 0.000 0.457 205 S N -0.335 115.373 115.700 0.015 0.000 2.693 205 S HA 0.077 4.547 4.470 -0.000 0.000 0.243 205 S C 0.754 175.375 174.600 0.035 0.000 0.973 205 S CA 0.208 58.422 58.200 0.023 0.000 0.969 205 S CB -1.114 62.097 63.200 0.017 0.000 0.771 205 S HN 0.992 nan 8.310 nan 0.000 0.542 206 V N 2.314 122.250 119.914 0.038 0.000 2.557 206 V HA 0.050 4.170 4.120 -0.000 0.000 0.301 206 V C 1.209 177.370 176.094 0.112 0.000 1.026 206 V CA 0.279 62.621 62.300 0.070 0.000 1.137 206 V CB 0.186 32.043 31.823 0.056 0.000 0.917 206 V HN 0.360 nan 8.190 nan 0.000 0.484 207 K N 1.766 122.237 120.400 0.117 0.000 2.325 207 K HA 0.234 4.554 4.320 -0.000 0.000 0.203 207 K C 0.144 176.824 176.600 0.133 0.000 1.128 207 K CA 0.370 56.720 56.287 0.105 0.000 0.931 207 K CB 0.381 32.920 32.500 0.066 0.000 1.125 207 K HN 0.676 nan 8.250 nan 0.000 0.487 208 D N -0.007 120.487 120.400 0.157 0.000 2.228 208 D HA 0.101 4.741 4.640 -0.000 0.000 0.247 208 D C -0.893 175.569 176.300 0.269 0.000 0.995 208 D CA -0.488 53.608 54.000 0.161 0.000 0.903 208 D CB 1.335 42.196 40.800 0.103 0.000 1.205 208 D HN -0.096 nan 8.370 nan 0.000 0.459 209 Y N 1.335 121.660 120.300 0.041 0.000 2.404 209 Y HA 0.322 4.872 4.550 -0.000 0.000 0.344 209 Y C -0.541 175.424 175.900 0.108 0.000 0.970 209 Y CA -0.314 57.712 58.100 -0.123 0.000 1.180 209 Y CB 0.436 38.732 38.460 -0.273 0.000 1.138 209 Y HN 0.239 nan 8.280 nan 0.000 0.510 210 S N 5.994 121.681 115.700 -0.021 0.000 2.546 210 S HA 0.781 5.251 4.470 -0.000 0.000 0.274 210 S C -1.279 173.399 174.600 0.129 0.000 1.121 210 S CA -0.874 57.327 58.200 0.002 0.000 0.887 210 S CB 1.248 64.436 63.200 -0.020 0.000 1.094 210 S HN 0.582 nan 8.310 nan 0.000 0.474 211 F N 0.792 120.768 119.950 0.043 0.000 2.565 211 F HA 0.911 5.438 4.527 -0.000 0.000 0.313 211 F C -0.711 175.162 175.800 0.123 0.000 1.091 211 F CA -1.295 56.762 58.000 0.096 0.000 0.915 211 F CB 1.177 40.217 39.000 0.067 0.000 1.208 211 F HN 0.800 nan 8.300 nan 0.000 0.453 212 L N 0.127 121.521 121.223 0.286 0.000 2.669 212 L HA 1.162 5.502 4.340 -0.000 0.000 0.255 212 L C -0.769 176.257 176.870 0.259 0.000 1.123 212 L CA -1.159 53.783 54.840 0.169 0.000 0.941 212 L CB 1.925 43.962 42.059 -0.037 0.000 1.552 212 L HN 1.068 nan 8.230 nan 0.000 0.394 213 G N -0.374 108.535 108.800 0.183 0.000 2.519 213 G HA2 0.487 4.447 3.960 -0.000 0.000 0.292 213 G HA3 0.487 4.447 3.960 -0.000 0.000 0.292 213 G C -1.735 173.240 174.900 0.125 0.000 1.507 213 G CA -0.595 44.614 45.100 0.182 0.000 0.806 213 G HN 0.494 nan 8.290 nan 0.000 0.523 214 V N 1.715 121.687 119.914 0.097 0.000 2.555 214 V HA 0.212 4.332 4.120 -0.000 0.000 0.286 214 V C 0.907 177.038 176.094 0.063 0.000 1.044 214 V CA -0.227 62.110 62.300 0.062 0.000 1.026 214 V CB 1.123 32.973 31.823 0.044 0.000 0.981 214 V HN 0.538 nan 8.190 nan 0.000 0.480 215 I N 5.099 125.706 120.570 0.062 0.000 2.576 215 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 215 I C 0.825 176.952 176.117 0.017 0.000 1.126 215 I CA 0.529 61.861 61.300 0.053 0.000 1.362 215 I CB 0.148 38.191 38.000 0.072 0.000 1.419 215 I HN 0.736 nan 8.210 nan 0.000 0.533 216 A N 7.594 130.419 122.820 0.007 0.000 2.269 216 A HA 0.650 4.970 4.320 -0.000 0.000 0.319 216 A C 0.121 177.696 177.584 -0.014 0.000 1.110 216 A CA -0.767 51.269 52.037 -0.002 0.000 0.847 216 A CB 0.716 19.716 19.000 -0.000 0.000 1.161 216 A HN 0.694 nan 8.150 nan 0.000 0.497 217 R N 0.477 120.971 120.500 -0.010 0.000 2.438 217 R HA 0.423 4.763 4.340 -0.000 0.000 0.287 217 R C -0.176 176.108 176.300 -0.026 0.000 1.077 217 R CA 0.089 56.181 56.100 -0.014 0.000 1.034 217 R CB 1.047 31.346 30.300 -0.002 0.000 0.993 217 R HN 0.598 nan 8.270 nan 0.000 0.459 218 S N 1.338 117.014 115.700 -0.039 0.000 2.503 218 S HA 0.570 5.040 4.470 -0.000 0.000 0.301 218 S C -0.419 174.151 174.600 -0.049 0.000 1.087 218 S CA -0.693 57.475 58.200 -0.053 0.000 1.042 218 S CB 1.398 64.552 63.200 -0.078 0.000 1.043 218 S HN 0.686 nan 8.310 nan 0.000 0.489 219 A N 3.126 125.915 122.820 -0.052 0.000 2.498 219 A HA 0.556 4.876 4.320 -0.000 0.000 0.239 219 A C 0.856 178.404 177.584 -0.060 0.000 1.068 219 A CA 0.217 52.227 52.037 -0.046 0.000 0.766 219 A CB -0.467 18.503 19.000 -0.050 0.000 1.003 219 A HN 1.026 nan 8.150 nan 0.000 0.497 220 G N 0.070 108.849 108.800 -0.035 0.000 2.528 220 G HA2 0.447 4.407 3.960 -0.000 0.000 0.289 220 G HA3 0.447 4.407 3.960 -0.000 0.000 0.289 220 G C 0.070 174.935 174.900 -0.058 0.000 1.192 220 G CA -0.540 44.540 45.100 -0.034 0.000 0.921 220 G HN 0.950 nan 8.290 nan 0.000 0.512 221 V N 0.907 120.775 119.914 -0.075 0.000 2.681 221 V HA -0.079 4.040 4.120 -0.000 0.000 0.306 221 V C 0.643 176.713 176.094 -0.041 0.000 1.077 221 V CA 1.527 63.715 62.300 -0.187 0.000 1.224 221 V CB -0.725 31.025 31.823 -0.121 0.000 0.879 221 V HN 0.938 nan 8.190 nan 0.000 0.494 222 W N 1.562 122.843 121.300 -0.033 0.000 3.572 222 W HA -0.274 4.386 4.660 -0.000 0.000 0.298 222 W C 1.497 178.005 176.519 -0.018 0.000 1.113 222 W CA 1.097 58.428 57.345 -0.023 0.000 0.657 222 W CB -1.225 28.226 29.460 -0.015 0.000 2.150 222 W HN 0.765 nan 8.180 nan 0.000 1.471 223 E N 0.447 120.713 120.200 0.110 0.000 2.340 223 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 223 E C 0.643 177.271 176.600 0.047 0.000 0.996 223 E CA 0.457 56.903 56.400 0.077 0.000 0.869 223 E CB 0.077 29.801 29.700 0.040 0.000 0.835 223 E HN 0.360 nan 8.360 nan 0.000 0.493 224 N N 0.222 118.936 118.700 0.022 0.000 2.410 224 N HA 0.100 4.840 4.740 -0.000 0.000 0.287 224 N C -0.872 174.645 175.510 0.013 0.000 1.044 224 N CA -0.352 52.705 53.050 0.010 0.000 0.881 224 N CB 0.742 39.219 38.487 -0.016 0.000 1.405 224 N HN 0.078 nan 8.380 nan 0.000 0.490 225 N N 2.536 121.255 118.700 0.032 0.000 2.338 225 N HA 0.063 4.803 4.740 -0.000 0.000 0.251 225 N C -0.510 175.012 175.510 0.021 0.000 1.199 225 N CA -0.550 52.522 53.050 0.037 0.000 0.879 225 N CB 0.710 39.238 38.487 0.069 0.000 1.159 225 N HN 0.307 nan 8.380 nan 0.000 0.514 226 K N 1.031 121.436 120.400 0.008 0.000 2.379 226 K HA 0.002 4.322 4.320 -0.000 0.000 0.284 226 K C 0.482 177.081 176.600 -0.001 0.000 1.044 226 K CA 0.033 56.323 56.287 0.004 0.000 0.974 226 K CB 1.227 33.726 32.500 -0.001 0.000 0.962 226 K HN 0.037 nan 8.250 nan 0.000 0.474 227 Q N 2.432 122.234 119.800 0.003 0.000 2.389 227 Q HA 0.085 4.425 4.340 -0.000 0.000 0.201 227 Q C 0.191 176.190 176.000 -0.002 0.000 0.956 227 Q CA 0.858 56.662 55.803 0.001 0.000 0.871 227 Q CB 0.605 29.348 28.738 0.007 0.000 0.990 227 Q HN 0.601 nan 8.270 nan 0.000 0.554 228 V N -2.475 117.440 119.914 0.001 0.000 3.182 228 V HA 0.856 4.976 4.120 -0.000 0.000 0.311 228 V C -0.322 175.772 176.094 0.000 0.000 1.221 228 V CA -0.807 61.493 62.300 0.000 0.000 1.060 228 V CB 1.502 33.326 31.823 0.003 0.000 1.164 228 V HN 0.410 nan 8.190 nan 0.000 0.466 229 C N -1.244 118.056 119.300 0.001 0.000 3.311 229 C HA 0.929 5.389 4.460 -0.000 0.000 0.325 229 C C 0.256 175.248 174.990 0.002 0.000 1.352 229 C CA -0.481 58.537 59.018 0.001 0.000 1.308 229 C CB 0.782 28.521 27.740 -0.001 0.000 1.619 229 C HN 2.041 nan 8.230 nan 0.000 0.469 230 A N 0.547 123.369 122.820 0.003 0.000 2.540 230 A HA 0.575 4.895 4.320 -0.000 0.000 0.239 230 A C 0.562 178.149 177.584 0.004 0.000 1.061 230 A CA 0.721 52.761 52.037 0.004 0.000 0.758 230 A CB -0.792 18.211 19.000 0.004 0.000 0.991 230 A HN 2.653 nan 8.150 nan 0.000 0.502 231 C N 0.544 119.847 119.300 0.006 0.000 3.295 231 C HA 0.963 5.423 4.460 -0.000 0.000 0.341 231 C C -0.085 174.910 174.990 0.009 0.000 1.418 231 C CA 0.214 59.236 59.018 0.006 0.000 1.240 231 C CB 1.140 28.883 27.740 0.005 0.000 1.562 231 C HN 1.713 nan 8.230 nan 0.000 0.457 232 T N -1.704 112.857 114.554 0.011 0.000 2.618 232 T HA 0.932 5.282 4.350 -0.000 0.000 0.293 232 T C 0.607 175.318 174.700 0.019 0.000 1.093 232 T CA 0.574 62.683 62.100 0.015 0.000 1.061 232 T CB 0.669 69.546 68.868 0.015 0.000 1.498 232 T HN 3.059 nan 8.240 nan 0.000 0.494 233 G N 1.013 109.829 108.800 0.027 0.000 2.545 233 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.240 233 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.240 233 G C 0.194 175.118 174.900 0.041 0.000 1.172 233 G CA 0.906 46.027 45.100 0.035 0.000 0.949 233 G HN 1.883 nan 8.290 nan 0.000 0.574 234 K N -0.564 119.857 120.400 0.035 0.000 3.192 234 K HA -0.142 4.178 4.320 -0.000 0.000 0.278 234 K C 0.290 176.918 176.600 0.047 0.000 1.164 234 K CA 1.470 57.775 56.287 0.029 0.000 0.816 234 K CB -1.967 30.547 32.500 0.023 0.000 1.256 234 K HN 1.081 nan 8.250 nan 0.000 0.497 235 T N -0.237 114.361 114.554 0.073 0.000 2.907 235 T HA 0.155 4.505 4.350 -0.000 0.000 0.298 235 T C 1.151 175.892 174.700 0.068 0.000 1.017 235 T CA -0.126 62.056 62.100 0.136 0.000 1.118 235 T CB 1.878 70.861 68.868 0.191 0.000 0.948 235 T HN 0.153 nan 8.240 nan 0.000 0.531 236 V N 2.485 122.395 119.914 -0.006 0.000 2.725 236 V HA 0.028 4.148 4.120 -0.000 0.000 0.247 236 V C 1.252 177.192 176.094 -0.258 0.000 1.058 236 V CA 0.816 62.965 62.300 -0.253 0.000 1.080 236 V CB -0.352 31.139 31.823 -0.553 0.000 0.713 236 V HN 0.897 nan 8.190 nan 0.000 0.465 237 W N -0.110 121.189 121.300 -0.002 0.000 2.436 237 W HA -0.059 4.601 4.660 -0.000 0.000 0.284 237 W C 2.364 178.882 176.519 -0.002 0.000 1.225 237 W CA 1.261 58.605 57.345 -0.002 0.000 1.271 237 W CB -0.305 29.154 29.460 -0.001 0.000 1.114 237 W HN 0.361 nan 8.180 nan 0.000 0.559 238 E N 0.729 121.060 120.200 0.219 0.000 2.072 238 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 238 E C 1.988 178.624 176.600 0.061 0.000 0.982 238 E CA 1.269 57.742 56.400 0.122 0.000 0.803 238 E CB -0.367 29.394 29.700 0.103 0.000 0.755 238 E HN 0.125 nan 8.360 nan 0.000 0.453 239 E N 0.194 120.411 120.200 0.029 0.000 2.110 239 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 239 E C 2.172 178.762 176.600 -0.018 0.000 0.988 239 E CA 0.934 57.329 56.400 -0.008 0.000 0.804 239 E CB -0.019 29.657 29.700 -0.039 0.000 0.745 239 E HN 0.090 nan 8.360 nan 0.000 0.458 240 R N 0.698 121.182 120.500 -0.027 0.000 2.066 240 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 240 R C 2.280 178.583 176.300 0.005 0.000 1.131 240 R CA 1.730 57.814 56.100 -0.027 0.000 0.955 240 R CB 0.035 30.310 30.300 -0.042 0.000 0.851 240 R HN 0.002 nan 8.270 nan 0.000 0.432 241 K N 0.219 120.637 120.400 0.031 0.000 2.113 241 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 241 K C 1.610 178.222 176.600 0.019 0.000 1.047 241 K CA 1.785 58.092 56.287 0.033 0.000 0.928 241 K CB -0.069 32.460 32.500 0.049 0.000 0.716 241 K HN 0.295 nan 8.250 nan 0.000 0.446 242 D N 0.464 120.872 120.400 0.014 0.000 2.183 242 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 242 D C 1.770 178.071 176.300 0.001 0.000 0.969 242 D CA 1.101 55.106 54.000 0.007 0.000 0.842 242 D CB -0.060 40.743 40.800 0.005 0.000 0.957 242 D HN 0.221 nan 8.370 nan 0.000 0.484 243 A N -0.017 122.801 122.820 -0.004 0.000 2.119 243 A HA -0.024 4.295 4.320 -0.000 0.000 0.217 243 A C 1.151 178.732 177.584 -0.005 0.000 1.153 243 A CA 0.677 52.709 52.037 -0.009 0.000 0.692 243 A CB 0.013 19.003 19.000 -0.017 0.000 0.799 243 A HN 0.124 nan 8.150 nan 0.000 0.458 244 L N -0.341 120.882 121.223 0.000 0.000 3.096 244 L HA 0.494 4.834 4.340 -0.000 0.000 0.272 244 L C 0.690 177.564 176.870 0.006 0.000 1.311 244 L CA -0.072 54.770 54.840 0.003 0.000 0.943 244 L CB 0.036 42.098 42.059 0.005 0.000 1.348 244 L HN 0.263 nan 8.230 nan 0.000 0.562 245 A N 0.000 122.823 122.820 0.005 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.041 52.037 0.006 0.000 0.836 245 A CB 0.000 19.003 19.000 0.005 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486