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 3obg_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGXXX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDGGLAXX XXXXXXXXXX TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.353 176.300 0.089 0.000 0.893 5 R CA 0.000 56.158 56.100 0.096 0.000 0.921 5 R CB 0.000 30.375 30.300 0.125 0.000 0.687 6 P HA 0.009 nan 4.420 nan 0.000 0.270 6 P C -0.550 176.742 177.300 -0.014 0.000 1.216 6 P CA 0.115 63.172 63.100 -0.072 0.000 0.788 6 P CB 0.448 31.988 31.700 -0.267 0.000 0.883 7 T N 1.297 115.813 114.554 -0.063 0.000 2.806 7 T HA 0.393 4.446 4.350 -0.495 0.000 0.290 7 T C -0.215 174.477 174.700 -0.013 0.000 0.966 7 T CA 0.038 62.166 62.100 0.047 0.000 1.060 7 T CB 0.047 68.928 68.868 0.023 0.000 0.927 7 T HN 0.146 nan 8.240 nan 0.000 0.485 8 F N 3.333 123.317 119.950 0.056 0.000 2.426 8 F HA 0.397 4.626 4.527 -0.497 0.000 0.348 8 F C 0.539 176.443 175.800 0.174 0.000 1.124 8 F CA -1.409 56.634 58.000 0.071 0.000 1.008 8 F CB 0.685 39.687 39.000 0.004 0.000 1.139 8 F HN 0.614 nan 8.300 nan 0.000 0.452 9 Y N 1.201 121.585 120.300 0.141 0.000 2.230 9 Y HA 0.738 4.991 4.550 -0.494 0.000 0.354 9 Y C 0.057 176.072 175.900 0.191 0.000 1.343 9 Y CA -1.241 56.942 58.100 0.137 0.000 1.693 9 Y CB 0.648 39.159 38.460 0.085 0.000 1.553 9 Y HN 0.396 nan 8.280 nan 0.000 0.599 10 R N 1.042 121.684 120.500 0.237 0.000 2.626 10 R HA 0.307 4.351 4.340 -0.495 0.000 0.274 10 R C -1.593 174.812 176.300 0.175 0.000 1.031 10 R CA -0.912 55.276 56.100 0.146 0.000 0.898 10 R CB 2.453 32.840 30.300 0.146 0.000 1.222 10 R HN 0.933 nan 8.270 nan 0.000 0.455 11 Q N 1.741 121.640 119.800 0.165 0.000 2.756 11 Q HA 0.248 4.291 4.340 -0.495 0.000 0.295 11 Q C -1.699 174.414 176.000 0.188 0.000 0.903 11 Q CA -0.740 55.163 55.803 0.167 0.000 0.768 11 Q CB 2.410 31.255 28.738 0.179 0.000 1.472 11 Q HN 0.601 nan 8.270 nan 0.000 0.416 12 E N 1.648 121.939 120.200 0.152 0.000 2.171 12 E HA 0.451 4.505 4.350 -0.495 0.000 0.271 12 E C -1.296 175.386 176.600 0.137 0.000 0.916 12 E CA -0.767 55.735 56.400 0.170 0.000 0.774 12 E CB 1.226 31.000 29.700 0.123 0.000 1.128 12 E HN 0.429 nan 8.360 nan 0.000 0.403 13 L N 5.000 126.339 121.223 0.192 0.000 2.343 13 L HA 0.353 4.396 4.340 -0.495 0.000 0.278 13 L C 0.698 177.652 176.870 0.139 0.000 0.996 13 L CA -0.183 54.721 54.840 0.107 0.000 0.831 13 L CB 0.161 42.200 42.059 -0.033 0.000 1.232 13 L HN 0.838 nan 8.230 nan 0.000 0.413 14 N N 2.428 121.178 118.700 0.085 0.000 1.170 14 N HA -0.299 4.144 4.740 -0.495 0.000 0.121 14 N C 0.485 176.046 175.510 0.085 0.000 0.786 14 N CA 1.414 54.509 53.050 0.076 0.000 0.876 14 N CB -0.406 38.127 38.487 0.076 0.000 1.094 14 N HN 0.540 nan 8.380 nan 0.000 0.586 15 K N 0.574 121.021 120.400 0.079 0.000 2.314 15 K HA 0.032 4.055 4.320 -0.495 0.000 0.198 15 K C 0.747 177.394 176.600 0.079 0.000 1.045 15 K CA 0.427 56.752 56.287 0.064 0.000 0.988 15 K CB 0.007 32.531 32.500 0.040 0.000 0.783 15 K HN 0.468 nan 8.250 nan 0.000 0.484 16 T N 1.496 116.119 114.554 0.116 0.000 2.851 16 T HA 0.321 4.375 4.350 -0.495 0.000 0.298 16 T C 0.138 174.971 174.700 0.223 0.000 0.977 16 T CA -0.337 61.836 62.100 0.120 0.000 1.126 16 T CB 0.131 69.073 68.868 0.122 0.000 0.916 16 T HN -0.067 nan 8.240 nan 0.000 0.529 17 I N 4.476 125.113 120.570 0.111 0.000 2.566 17 I HA 0.542 4.415 4.170 -0.495 0.000 0.303 17 I C -0.700 175.526 176.117 0.182 0.000 0.983 17 I CA -0.760 60.652 61.300 0.187 0.000 1.235 17 I CB 1.477 39.542 38.000 0.109 0.000 1.386 17 I HN 0.659 nan 8.210 nan 0.000 0.494 18 W N 3.061 124.426 121.300 0.108 0.000 3.042 18 W HA 0.436 4.799 4.660 -0.495 0.000 0.337 18 W C -0.712 175.852 176.519 0.074 0.000 1.086 18 W CA -0.309 57.134 57.345 0.163 0.000 1.236 18 W CB 1.565 31.097 29.460 0.119 0.000 1.381 18 W HN 0.270 nan 8.180 nan 0.000 0.472 19 E N 3.556 123.951 120.200 0.325 0.000 2.580 19 E HA 0.380 4.433 4.350 -0.495 0.000 0.248 19 E C -1.025 175.658 176.600 0.138 0.000 1.018 19 E CA -0.369 56.125 56.400 0.156 0.000 0.775 19 E CB 1.492 31.266 29.700 0.124 0.000 1.378 19 E HN 0.350 nan 8.360 nan 0.000 0.401 20 V N 0.135 120.105 119.914 0.093 0.000 3.141 20 V HA 0.738 4.561 4.120 -0.495 0.000 0.312 20 V C -2.944 172.899 176.094 -0.418 0.000 1.157 20 V CA -2.831 59.392 62.300 -0.128 0.000 1.041 20 V CB 2.113 33.891 31.823 -0.076 0.000 1.071 20 V HN 0.202 nan 8.190 nan 0.000 0.441 21 P HA 0.289 nan 4.420 nan 0.000 0.274 21 P C 0.377 177.580 177.300 -0.162 0.000 1.246 21 P CA -0.205 62.391 63.100 -0.840 0.000 0.795 21 P CB 0.402 31.599 31.700 -0.839 0.000 1.006 22 E N 2.004 122.139 120.200 -0.109 0.000 2.418 22 E HA -0.163 3.891 4.350 -0.495 0.000 0.197 22 E C 1.408 177.947 176.600 -0.102 0.000 1.026 22 E CA 0.509 56.912 56.400 0.006 0.000 0.862 22 E CB -0.498 29.146 29.700 -0.093 0.000 0.799 22 E HN 0.479 nan 8.360 nan 0.000 0.518 23 R N 0.787 121.115 120.500 -0.287 0.000 2.193 23 R HA -0.099 3.944 4.340 -0.495 0.000 0.229 23 R C -0.022 175.993 176.300 -0.474 0.000 1.110 23 R CA 0.721 56.571 56.100 -0.417 0.000 0.988 23 R CB -0.525 29.425 30.300 -0.583 0.000 0.871 23 R HN 0.140 nan 8.270 nan 0.000 0.458 24 Y N 1.349 121.683 120.300 0.057 0.000 2.341 24 Y HA 0.417 4.670 4.550 -0.495 0.000 0.337 24 Y C 0.112 176.163 175.900 0.252 0.000 1.014 24 Y CA -1.117 57.063 58.100 0.133 0.000 1.111 24 Y CB 1.473 39.994 38.460 0.102 0.000 1.194 24 Y HN -0.058 nan 8.280 nan 0.000 0.462 25 Q N 1.627 121.643 119.800 0.359 0.000 2.421 25 Q HA 0.348 4.391 4.340 -0.495 0.000 0.280 25 Q C -0.371 175.755 176.000 0.210 0.000 1.085 25 Q CA -0.897 55.053 55.803 0.244 0.000 0.807 25 Q CB 2.055 30.853 28.738 0.101 0.000 1.405 25 Q HN 0.830 nan 8.270 nan 0.000 0.419 26 N N -0.562 118.215 118.700 0.129 0.000 2.925 26 N HA -0.162 4.282 4.740 -0.495 0.000 0.244 26 N C -0.447 175.094 175.510 0.051 0.000 1.000 26 N CA 0.484 53.580 53.050 0.076 0.000 0.895 26 N CB -1.642 36.893 38.487 0.080 0.000 1.119 26 N HN 0.610 nan 8.380 nan 0.000 0.569 27 L N 0.650 121.901 121.223 0.047 0.000 2.837 27 L HA -0.120 3.923 4.340 -0.495 0.000 0.300 27 L C 0.749 177.541 176.870 -0.130 0.000 1.211 27 L CA 0.961 55.733 54.840 -0.112 0.000 0.890 27 L CB -0.038 41.859 42.059 -0.270 0.000 1.200 27 L HN 0.195 nan 8.230 nan 0.000 0.492 28 S N 4.661 120.280 115.700 -0.135 0.000 2.673 28 S HA 0.400 4.574 4.470 -0.495 0.000 0.256 28 S C -2.452 172.097 174.600 -0.085 0.000 1.141 28 S CA -1.250 56.897 58.200 -0.088 0.000 1.109 28 S CB 1.187 64.369 63.200 -0.029 0.000 1.101 28 S HN 0.261 nan 8.310 nan 0.000 0.471 29 P HA -0.084 nan 4.420 nan 0.000 0.255 29 P C 0.700 177.997 177.300 -0.005 0.000 1.141 29 P CA 0.464 63.541 63.100 -0.039 0.000 0.767 29 P CB 0.494 32.185 31.700 -0.016 0.000 0.726 30 V N 2.900 122.822 119.914 0.012 0.000 3.523 30 V HA 0.536 4.359 4.120 -0.495 0.000 0.255 30 V C 0.589 176.701 176.094 0.031 0.000 1.226 30 V CA 1.586 63.899 62.300 0.021 0.000 1.092 30 V CB 0.155 31.990 31.823 0.021 0.000 0.817 30 V HN 0.597 nan 8.190 nan 0.000 0.458 37 S N -1.025 114.634 115.700 -0.068 0.000 2.513 37 S HA 0.714 4.887 4.470 -0.495 0.000 0.299 37 S C -0.540 174.181 174.600 0.202 0.000 1.087 37 S CA -0.436 57.813 58.200 0.082 0.000 1.012 37 S CB 1.832 65.136 63.200 0.173 0.000 1.044 37 S HN 0.706 nan 8.310 nan 0.000 0.485 38 V N 2.231 122.267 119.914 0.203 0.000 2.513 38 V HA 0.495 4.318 4.120 -0.495 0.000 0.299 38 V C -0.264 175.930 176.094 0.167 0.000 1.035 38 V CA -0.557 61.864 62.300 0.202 0.000 0.889 38 V CB 1.303 33.181 31.823 0.090 0.000 0.988 38 V HN 0.992 nan 8.190 nan 0.000 0.440 39 C N 3.389 122.750 119.300 0.103 0.000 2.561 39 C HA 0.855 5.018 4.460 -0.495 0.000 0.319 39 C C 0.640 175.602 174.990 -0.047 0.000 1.198 39 C CA -0.808 58.148 59.018 -0.104 0.000 1.665 39 C CB 1.432 28.884 27.740 -0.479 0.000 2.258 39 C HN 0.993 nan 8.230 nan 0.000 0.493 40 A N 1.884 124.680 122.820 -0.040 0.000 2.331 40 A HA 0.850 4.873 4.320 -0.495 0.000 0.283 40 A C -0.104 177.487 177.584 0.012 0.000 1.142 40 A CA 0.065 52.105 52.037 0.003 0.000 0.812 40 A CB 0.404 19.417 19.000 0.022 0.000 1.074 40 A HN 1.523 nan 8.150 nan 0.000 0.497 41 A N 1.331 124.188 122.820 0.063 0.000 2.609 41 A HA 0.680 4.703 4.320 -0.495 0.000 0.291 41 A C -1.257 176.461 177.584 0.225 0.000 1.096 41 A CA -0.511 51.609 52.037 0.139 0.000 0.684 41 A CB 0.726 19.806 19.000 0.134 0.000 1.282 41 A HN 1.311 nan 8.150 nan 0.000 0.412 42 F N 1.341 121.364 119.950 0.123 0.000 2.411 42 F HA 0.465 4.696 4.527 -0.492 0.000 0.355 42 F C 0.082 175.973 175.800 0.152 0.000 1.117 42 F CA -0.244 57.821 58.000 0.107 0.000 1.139 42 F CB 1.034 40.068 39.000 0.057 0.000 1.120 42 F HN 0.538 nan 8.300 nan 0.000 0.493 43 D N 4.554 124.800 120.400 -0.257 0.000 2.517 43 D HA 0.041 4.384 4.640 -0.495 0.000 0.220 43 D C 1.564 177.636 176.300 -0.379 0.000 1.158 43 D CA 0.362 54.242 54.000 -0.200 0.000 0.992 43 D CB 0.496 41.255 40.800 -0.069 0.000 1.058 43 D HN 0.732 nan 8.370 nan 0.000 0.516 44 T N 0.785 115.272 114.554 -0.112 0.000 2.684 44 T HA -0.334 3.719 4.350 -0.495 0.000 0.267 44 T C 1.774 176.426 174.700 -0.080 0.000 1.032 44 T CA 1.148 63.274 62.100 0.044 0.000 1.155 44 T CB -0.199 68.743 68.868 0.123 0.000 0.857 44 T HN 0.226 nan 8.240 nan 0.000 0.457 45 K N 1.423 121.733 120.400 -0.148 0.000 2.152 45 K HA -0.115 3.908 4.320 -0.495 0.000 0.206 45 K C 2.371 178.915 176.600 -0.093 0.000 1.048 45 K CA 2.108 58.324 56.287 -0.117 0.000 0.933 45 K CB -0.617 31.794 32.500 -0.148 0.000 0.721 45 K HN 0.785 nan 8.250 nan 0.000 0.447 46 T N -5.373 109.104 114.554 -0.128 0.000 2.958 46 T HA 0.211 4.264 4.350 -0.495 0.000 0.256 46 T C 1.179 175.793 174.700 -0.145 0.000 0.983 46 T CA 0.817 62.856 62.100 -0.101 0.000 0.924 46 T CB 0.465 69.287 68.868 -0.077 0.000 1.136 46 T HN 0.240 nan 8.240 nan 0.000 0.506 47 G N 1.823 110.444 108.800 -0.298 0.000 2.155 47 G HA2 -0.208 3.456 3.960 -0.495 0.000 0.257 47 G HA3 -0.208 3.456 3.960 -0.495 0.000 0.257 47 G C -0.079 174.562 174.900 -0.432 0.000 0.983 47 G CA 0.450 45.288 45.100 -0.436 0.000 0.676 47 G HN 0.689 nan 8.290 nan 0.000 0.528 48 L N 0.190 121.213 121.223 -0.334 0.000 2.375 48 L HA 0.511 4.554 4.340 -0.495 0.000 0.271 48 L C 1.281 178.005 176.870 -0.243 0.000 1.107 48 L CA -1.002 53.722 54.840 -0.194 0.000 0.806 48 L CB 0.735 42.762 42.059 -0.053 0.000 1.146 48 L HN 0.062 nan 8.230 nan 0.000 0.447 49 R N 1.791 122.237 120.500 -0.090 0.000 2.438 49 R HA 0.409 4.452 4.340 -0.495 0.000 0.287 49 R C -0.495 175.818 176.300 0.022 0.000 1.077 49 R CA -0.327 55.769 56.100 -0.006 0.000 1.034 49 R CB 1.094 31.439 30.300 0.076 0.000 0.993 49 R HN 0.531 nan 8.270 nan 0.000 0.459 50 V N -1.256 118.681 119.914 0.038 0.000 3.126 50 V HA 0.879 4.702 4.120 -0.495 0.000 0.314 50 V C -0.547 175.559 176.094 0.020 0.000 1.138 50 V CA -1.256 61.059 62.300 0.025 0.000 1.034 50 V CB 2.024 33.856 31.823 0.014 0.000 1.075 50 V HN 0.788 nan 8.190 nan 0.000 0.442 51 A N 1.631 124.451 122.820 0.001 0.000 2.287 51 A HA 0.796 4.820 4.320 -0.495 0.000 0.317 51 A C -0.543 177.037 177.584 -0.006 0.000 1.220 51 A CA -0.601 51.441 52.037 0.009 0.000 0.835 51 A CB 0.984 19.996 19.000 0.020 0.000 1.180 51 A HN 1.310 nan 8.150 nan 0.000 0.500 52 V N 3.254 123.190 119.914 0.037 0.000 2.370 52 V HA 0.384 4.207 4.120 -0.495 0.000 0.279 52 V C 0.313 176.555 176.094 0.247 0.000 1.029 52 V CA -0.576 61.792 62.300 0.114 0.000 0.870 52 V CB 1.168 33.150 31.823 0.266 0.000 0.984 52 V HN 0.850 nan 8.190 nan 0.000 0.451 53 K N 4.679 125.136 120.400 0.095 0.000 2.307 53 K HA 0.393 4.416 4.320 -0.495 0.000 0.263 53 K C -0.373 176.120 176.600 -0.178 0.000 0.973 53 K CA -0.699 55.608 56.287 0.034 0.000 0.846 53 K CB 1.180 33.648 32.500 -0.054 0.000 1.100 53 K HN 0.670 nan 8.250 nan 0.000 0.438 54 K N 6.993 127.161 120.400 -0.386 0.000 2.231 54 K HA 0.172 4.196 4.320 -0.495 0.000 0.275 54 K C -0.270 175.938 176.600 -0.654 0.000 1.105 54 K CA -0.447 55.279 56.287 -0.937 0.000 0.931 54 K CB 0.196 31.792 32.500 -1.506 0.000 1.296 54 K HN 0.637 nan 8.250 nan 0.000 0.446 55 L N 2.941 123.836 121.223 -0.546 0.000 2.593 55 L HA -0.129 3.914 4.340 -0.495 0.000 0.287 55 L C 1.631 178.268 176.870 -0.389 0.000 1.243 55 L CA -0.019 54.584 54.840 -0.395 0.000 0.890 55 L CB 0.663 42.505 42.059 -0.362 0.000 1.134 55 L HN 0.763 nan 8.230 nan 0.000 0.502 56 S N 2.004 117.542 115.700 -0.269 0.000 2.406 56 S HA -0.068 4.106 4.470 -0.495 0.000 0.211 56 S C 0.988 175.445 174.600 -0.238 0.000 1.045 56 S CA 1.045 59.113 58.200 -0.221 0.000 1.058 56 S CB 0.090 63.218 63.200 -0.119 0.000 1.044 56 S HN 0.573 nan 8.310 nan 0.000 0.413 57 R N 1.059 121.441 120.500 -0.197 0.000 2.477 57 R HA 0.366 4.409 4.340 -0.495 0.000 0.285 57 R C -2.321 173.806 176.300 -0.287 0.000 1.415 57 R CA -1.981 53.957 56.100 -0.270 0.000 1.446 57 R CB 1.184 31.279 30.300 -0.341 0.000 1.110 57 R HN 0.236 nan 8.270 nan 0.000 0.590 58 P HA -0.128 nan 4.420 nan 0.000 0.211 58 P C -0.115 176.798 177.300 -0.645 0.000 1.179 58 P CA 1.406 64.058 63.100 -0.747 0.000 0.910 58 P CB 0.130 31.009 31.700 -1.368 0.000 0.785 59 F N -1.019 118.870 119.950 -0.103 0.000 2.983 59 F HA 0.356 4.583 4.527 -0.500 0.000 0.307 59 F C 1.854 177.613 175.800 -0.069 0.000 1.218 59 F CA -0.486 57.481 58.000 -0.056 0.000 1.323 59 F CB -0.959 37.985 39.000 -0.092 0.000 0.989 59 F HN -0.072 nan 8.300 nan 0.000 0.509 60 Q N 0.789 120.566 119.800 -0.039 0.000 1.098 60 Q HA -0.044 3.999 4.340 -0.495 0.000 0.752 60 Q C 0.978 176.974 176.000 -0.006 0.000 0.899 60 Q CA 1.083 56.812 55.803 -0.123 0.000 0.894 60 Q CB -0.035 28.440 28.738 -0.437 0.000 0.959 60 Q HN 0.475 nan 8.270 nan 0.000 0.280 61 S N -0.053 115.648 115.700 0.002 0.000 2.572 61 S HA -0.037 4.137 4.470 -0.495 0.000 0.267 61 S C 1.443 176.147 174.600 0.173 0.000 1.361 61 S CA -0.283 57.985 58.200 0.113 0.000 1.009 61 S CB 0.118 63.431 63.200 0.188 0.000 0.888 61 S HN 0.412 nan 8.310 nan 0.000 0.553 62 I N 0.536 121.209 120.570 0.172 0.000 2.264 62 I HA -0.193 3.680 4.170 -0.495 0.000 0.248 62 I C 1.827 178.038 176.117 0.157 0.000 1.111 62 I CA 1.105 62.543 61.300 0.230 0.000 1.382 62 I CB -0.371 37.770 38.000 0.235 0.000 1.060 62 I HN 0.624 nan 8.210 nan 0.000 0.418 63 I N -0.033 120.608 120.570 0.119 0.000 2.286 63 I HA -0.279 3.594 4.170 -0.495 0.000 0.248 63 I C 2.432 178.515 176.117 -0.057 0.000 1.115 63 I CA 1.892 63.208 61.300 0.028 0.000 1.392 63 I CB -1.989 36.023 38.000 0.019 0.000 1.065 63 I HN 0.295 nan 8.210 nan 0.000 0.418 64 H N 1.291 120.341 119.070 -0.033 0.000 2.326 64 H HA 0.042 4.302 4.556 -0.494 0.000 0.301 64 H C 2.381 177.663 175.328 -0.076 0.000 1.081 64 H CA 1.841 57.845 56.048 -0.073 0.000 1.334 64 H CB -0.178 29.532 29.762 -0.087 0.000 1.385 64 H HN 0.339 nan 8.280 nan 0.000 0.504 65 A N 0.726 123.629 122.820 0.139 0.000 1.898 65 A HA -0.178 3.845 4.320 -0.495 0.000 0.216 65 A C 2.175 179.752 177.584 -0.010 0.000 1.181 65 A CA 1.726 53.899 52.037 0.226 0.000 0.620 65 A CB -0.396 18.865 19.000 0.434 0.000 0.819 65 A HN 0.387 nan 8.150 nan 0.000 0.442 66 K N -0.305 119.867 120.400 -0.381 0.000 2.057 66 K HA -0.136 3.887 4.320 -0.495 0.000 0.206 66 K C 2.305 178.703 176.600 -0.336 0.000 1.050 66 K CA 1.276 57.036 56.287 -0.878 0.000 0.935 66 K CB -0.223 31.730 32.500 -0.912 0.000 0.715 66 K HN 0.404 nan 8.250 nan 0.000 0.439 67 R N 0.173 120.549 120.500 -0.207 0.000 2.120 67 R HA -0.111 3.932 4.340 -0.495 0.000 0.234 67 R C 1.595 177.825 176.300 -0.117 0.000 1.123 67 R CA 1.921 57.932 56.100 -0.148 0.000 0.975 67 R CB -0.315 29.865 30.300 -0.201 0.000 0.866 67 R HN 0.210 nan 8.270 nan 0.000 0.446 68 T N 0.003 114.496 114.554 -0.102 0.000 2.737 68 T HA -0.181 3.872 4.350 -0.495 0.000 0.265 68 T C 1.365 176.061 174.700 -0.006 0.000 1.038 68 T CA 1.539 63.591 62.100 -0.081 0.000 1.144 68 T CB -0.436 68.350 68.868 -0.136 0.000 0.866 68 T HN 0.419 nan 8.240 nan 0.000 0.434 69 Y N 1.977 122.218 120.300 -0.099 0.000 2.181 69 Y HA -0.105 4.159 4.550 -0.476 0.000 0.288 69 Y C 2.710 178.456 175.900 -0.257 0.000 1.146 69 Y CA 1.483 59.505 58.100 -0.130 0.000 1.164 69 Y CB -0.120 38.248 38.460 -0.154 0.000 0.982 69 Y HN -0.032 nan 8.280 nan 0.000 0.515 70 R N 0.573 120.981 120.500 -0.153 0.000 2.103 70 R HA -0.269 3.774 4.340 -0.495 0.000 0.234 70 R C 2.381 178.631 176.300 -0.083 0.000 1.132 70 R CA 2.285 58.377 56.100 -0.014 0.000 0.925 70 R CB -0.578 29.849 30.300 0.211 0.000 0.842 70 R HN 0.528 nan 8.270 nan 0.000 0.430 71 E N 0.398 120.546 120.200 -0.086 0.000 2.033 71 E HA -0.248 3.805 4.350 -0.495 0.000 0.199 71 E C 2.172 178.698 176.600 -0.123 0.000 1.011 71 E CA 1.528 57.870 56.400 -0.096 0.000 0.815 71 E CB -0.206 29.431 29.700 -0.105 0.000 0.755 71 E HN 0.396 nan 8.360 nan 0.000 0.451 72 L N 0.611 121.744 121.223 -0.149 0.000 2.013 72 L HA -0.266 3.778 4.340 -0.495 0.000 0.212 72 L C 2.742 179.498 176.870 -0.189 0.000 1.073 72 L CA 1.444 56.190 54.840 -0.157 0.000 0.753 72 L CB -0.345 41.642 42.059 -0.120 0.000 0.890 72 L HN 0.217 nan 8.230 nan 0.000 0.432 73 R N -0.113 120.176 120.500 -0.351 0.000 2.094 73 R HA -0.197 3.846 4.340 -0.495 0.000 0.239 73 R C 2.189 178.484 176.300 -0.009 0.000 1.137 73 R CA 1.484 57.410 56.100 -0.289 0.000 0.943 73 R CB -1.126 28.782 30.300 -0.653 0.000 0.850 73 R HN 0.409 nan 8.270 nan 0.000 0.433 74 L N 0.464 121.671 121.223 -0.026 0.000 1.970 74 L HA -0.198 3.845 4.340 -0.495 0.000 0.212 74 L C 2.634 179.487 176.870 -0.029 0.000 1.071 74 L CA 1.321 56.104 54.840 -0.095 0.000 0.751 74 L CB -0.604 41.394 42.059 -0.103 0.000 0.889 74 L HN 0.138 nan 8.230 nan 0.000 0.432 75 L N -0.418 120.783 121.223 -0.037 0.000 2.079 75 L HA -0.250 3.794 4.340 -0.495 0.000 0.210 75 L C 2.653 179.545 176.870 0.036 0.000 1.081 75 L CA 1.380 56.209 54.840 -0.017 0.000 0.752 75 L CB -0.439 41.585 42.059 -0.058 0.000 0.896 75 L HN 0.268 nan 8.230 nan 0.000 0.433 76 K N -1.174 119.257 120.400 0.052 0.000 2.209 76 K HA -0.232 3.791 4.320 -0.495 0.000 0.204 76 K C 1.983 178.701 176.600 0.196 0.000 1.048 76 K CA 1.234 57.606 56.287 0.142 0.000 0.940 76 K CB -0.142 32.448 32.500 0.150 0.000 0.729 76 K HN 0.284 nan 8.250 nan 0.000 0.451 77 H N -0.242 118.871 119.070 0.072 0.000 2.482 77 H HA 0.119 5.055 4.556 0.634 0.000 0.286 77 H C 0.092 175.503 175.328 0.140 0.000 1.017 77 H CA 0.497 56.601 56.048 0.092 0.000 1.322 77 H CB 0.329 30.095 29.762 0.007 0.000 1.426 77 H HN -0.092 nan 8.280 nan 0.000 0.546 78 M N 1.951 121.632 119.600 0.134 0.000 2.341 78 M HA 0.135 4.318 4.480 -0.495 0.000 0.336 78 M C -0.641 175.689 176.300 0.050 0.000 1.489 78 M CA 0.526 55.912 55.300 0.144 0.000 1.278 78 M CB 0.080 32.733 32.600 0.088 0.000 1.657 78 M HN 0.095 nan 8.290 nan 0.000 0.455 79 K N 2.890 123.303 120.400 0.022 0.000 2.527 79 K HA 0.485 4.508 4.320 -0.495 0.000 0.240 79 K C -1.094 175.299 176.600 -0.345 0.000 0.989 79 K CA -0.322 55.918 56.287 -0.079 0.000 0.985 79 K CB 1.221 33.722 32.500 0.002 0.000 1.221 79 K HN 0.651 nan 8.250 nan 0.000 0.458 80 H N -0.004 118.789 119.070 -0.460 0.000 3.120 80 H HA 0.017 4.272 4.556 -0.501 0.000 0.314 80 H C -0.030 175.097 175.328 -0.334 0.000 1.151 80 H CA -0.316 55.395 56.048 -0.561 0.000 1.404 80 H CB 1.212 30.313 29.762 -1.101 0.000 2.031 80 H HN 0.476 nan 8.280 nan 0.000 0.513 81 E N 2.105 122.206 120.200 -0.165 0.000 2.085 81 E HA -0.172 3.882 4.350 -0.495 0.000 0.194 81 E C 0.275 176.895 176.600 0.034 0.000 0.994 81 E CA 1.620 57.983 56.400 -0.063 0.000 0.801 81 E CB 0.032 29.665 29.700 -0.112 0.000 0.743 81 E HN 0.500 nan 8.360 nan 0.000 0.453 82 N N -0.315 118.532 118.700 0.245 0.000 2.389 82 N HA 0.106 4.549 4.740 -0.495 0.000 0.237 82 N C -1.567 173.824 175.510 -0.199 0.000 1.148 82 N CA -0.078 52.921 53.050 -0.084 0.000 0.854 82 N CB 1.052 39.423 38.487 -0.194 0.000 1.115 82 N HN -0.155 nan 8.380 nan 0.000 0.492 83 V N 1.159 120.987 119.914 -0.144 0.000 2.697 83 V HA 0.162 3.985 4.120 -0.495 0.000 0.296 83 V C -0.374 175.682 176.094 -0.063 0.000 1.140 83 V CA -0.915 61.298 62.300 -0.144 0.000 0.921 83 V CB 1.775 33.464 31.823 -0.222 0.000 1.036 83 V HN 0.073 nan 8.190 nan 0.000 0.438 84 I N 4.282 124.834 120.570 -0.030 0.000 2.826 84 I HA 0.412 4.285 4.170 -0.495 0.000 0.295 84 I C 1.027 177.158 176.117 0.023 0.000 1.213 84 I CA 1.703 63.011 61.300 0.013 0.000 1.436 84 I CB 0.568 38.573 38.000 0.009 0.000 1.348 84 I HN 0.774 nan 8.210 nan 0.000 0.570 85 G N 6.529 115.367 108.800 0.063 0.000 3.015 85 G HA2 0.533 4.197 3.960 -0.495 0.000 0.281 85 G HA3 0.533 4.197 3.960 -0.495 0.000 0.281 85 G C -1.309 173.618 174.900 0.045 0.000 1.386 85 G CA -0.856 44.281 45.100 0.061 0.000 0.959 85 G HN 0.453 nan 8.290 nan 0.000 0.522 86 L N 1.474 122.730 121.223 0.056 0.000 2.255 86 L HA 0.227 4.270 4.340 -0.495 0.000 0.289 86 L C 0.912 177.851 176.870 0.114 0.000 1.046 86 L CA -0.586 54.258 54.840 0.007 0.000 0.816 86 L CB 1.474 43.479 42.059 -0.091 0.000 1.197 86 L HN 0.414 nan 8.230 nan 0.000 0.427 87 L N 2.602 123.830 121.223 0.010 0.000 2.023 87 L HA 0.032 4.075 4.340 -0.495 0.000 0.205 87 L C 0.637 177.662 176.870 0.258 0.000 1.073 87 L CA 1.659 56.548 54.840 0.081 0.000 0.745 87 L CB -0.125 41.894 42.059 -0.066 0.000 0.900 87 L HN 0.582 nan 8.230 nan 0.000 0.435 88 D N -2.236 118.205 120.400 0.069 0.000 2.756 88 D HA 0.445 4.788 4.640 -0.495 0.000 0.226 88 D C -1.478 174.649 176.300 -0.288 0.000 1.186 88 D CA -0.337 53.709 54.000 0.077 0.000 0.845 88 D CB 2.450 43.456 40.800 0.342 0.000 1.610 88 D HN -0.237 nan 8.370 nan 0.000 0.465 89 V N 3.653 123.320 119.914 -0.413 0.000 2.709 89 V HA 0.898 4.721 4.120 -0.495 0.000 0.308 89 V C -1.685 174.460 176.094 0.086 0.000 1.062 89 V CA -0.539 61.593 62.300 -0.282 0.000 0.901 89 V CB 1.244 32.812 31.823 -0.425 0.000 1.003 89 V HN 0.495 nan 8.190 nan 0.000 0.425 90 F N 2.680 122.686 119.950 0.092 0.000 2.628 90 F HA 0.820 5.051 4.527 -0.493 0.000 0.309 90 F C -0.861 175.126 175.800 0.311 0.000 1.108 90 F CA -0.635 57.485 58.000 0.200 0.000 0.971 90 F CB 1.564 40.697 39.000 0.222 0.000 1.279 90 F HN 0.525 nan 8.300 nan 0.000 0.441 91 T N 3.629 118.530 114.554 0.577 0.000 2.863 91 T HA 0.496 4.550 4.350 -0.495 0.000 0.285 91 T C -1.867 173.027 174.700 0.323 0.000 1.009 91 T CA -2.008 60.402 62.100 0.516 0.000 0.989 91 T CB 1.795 70.986 68.868 0.538 0.000 1.004 91 T HN 0.596 nan 8.240 nan 0.000 0.455 92 P HA 0.109 nan 4.420 nan 0.000 0.219 92 P C 0.477 177.613 177.300 -0.273 0.000 1.150 92 P CA 0.316 63.081 63.100 -0.558 0.000 0.814 92 P CB 0.002 31.537 31.700 -0.275 0.000 0.787 93 A N 1.122 123.953 122.820 0.020 0.000 2.296 93 A HA 0.444 4.467 4.320 -0.495 0.000 0.264 93 A C 0.512 178.166 177.584 0.116 0.000 1.097 93 A CA -0.371 51.715 52.037 0.082 0.000 0.811 93 A CB 0.169 19.280 19.000 0.185 0.000 1.072 93 A HN 0.201 nan 8.150 nan 0.000 0.495 94 R N -0.020 120.541 120.500 0.102 0.000 2.673 94 R HA 0.684 4.728 4.340 -0.495 0.000 0.281 94 R C -0.518 175.839 176.300 0.094 0.000 0.991 94 R CA 0.040 56.217 56.100 0.128 0.000 0.896 94 R CB 1.309 31.666 30.300 0.095 0.000 1.201 94 R HN 2.078 nan 8.270 nan 0.000 0.457 95 S N 0.753 116.527 115.700 0.123 0.000 3.423 95 S HA -0.183 3.990 4.470 -0.495 0.000 0.847 95 S C 0.339 174.776 174.600 -0.272 0.000 1.172 95 S CA 0.051 58.255 58.200 0.008 0.000 0.998 95 S CB -0.240 62.949 63.200 -0.019 0.000 0.656 95 S HN 0.866 nan 8.310 nan 0.000 0.293 96 L N 2.469 123.381 121.223 -0.518 0.000 2.129 96 L HA -0.033 4.010 4.340 -0.495 0.000 0.212 96 L C 2.465 179.135 176.870 -0.333 0.000 1.087 96 L CA 2.796 57.166 54.840 -0.783 0.000 0.757 96 L CB -1.274 40.502 42.059 -0.471 0.000 0.896 96 L HN 0.863 nan 8.230 nan 0.000 0.434 97 E N -0.865 119.230 120.200 -0.176 0.000 2.152 97 E HA -0.180 3.873 4.350 -0.495 0.000 0.192 97 E C 1.824 178.392 176.600 -0.052 0.000 0.983 97 E CA 1.333 57.676 56.400 -0.095 0.000 0.818 97 E CB -0.118 29.545 29.700 -0.062 0.000 0.758 97 E HN 0.683 nan 8.360 nan 0.000 0.467 98 E N 0.739 120.927 120.200 -0.021 0.000 2.102 98 E HA -0.053 4.001 4.350 -0.495 0.000 0.190 98 E C 0.345 176.997 176.600 0.085 0.000 0.971 98 E CA -0.297 56.119 56.400 0.027 0.000 0.821 98 E CB -0.229 29.496 29.700 0.042 0.000 0.777 98 E HN 0.081 nan 8.360 nan 0.000 0.460 99 F N 3.157 123.071 119.950 -0.060 0.000 2.117 99 F HA -0.202 4.026 4.527 -0.497 0.000 0.413 99 F C 0.609 176.465 175.800 0.094 0.000 0.938 99 F CA 0.454 58.465 58.000 0.018 0.000 0.946 99 F CB -0.185 38.750 39.000 -0.108 0.000 0.763 99 F HN -0.051 nan 8.300 nan 0.000 0.493 100 N N 3.052 121.722 118.700 -0.050 0.000 2.286 100 N HA 0.046 4.489 4.740 -0.495 0.000 0.245 100 N C -1.305 174.144 175.510 -0.103 0.000 1.363 100 N CA -0.033 52.994 53.050 -0.039 0.000 0.822 100 N CB 0.269 38.761 38.487 0.009 0.000 1.345 100 N HN 0.480 nan 8.380 nan 0.000 0.494 101 D N 0.002 120.374 120.400 -0.047 0.000 2.756 101 D HA 0.447 4.790 4.640 -0.495 0.000 0.226 101 D C -0.944 175.419 176.300 0.106 0.000 1.186 101 D CA -0.248 53.718 54.000 -0.057 0.000 0.845 101 D CB 3.156 43.970 40.800 0.024 0.000 1.610 101 D HN -0.250 nan 8.370 nan 0.000 0.465 102 V N 2.493 122.313 119.914 -0.157 0.000 2.567 102 V HA 0.337 4.160 4.120 -0.495 0.000 0.298 102 V C -1.375 174.472 176.094 -0.410 0.000 1.047 102 V CA -0.767 61.486 62.300 -0.078 0.000 0.880 102 V CB 1.263 33.050 31.823 -0.060 0.000 1.009 102 V HN 0.398 nan 8.190 nan 0.000 0.429 103 Y N 4.729 124.730 120.300 -0.499 0.000 2.335 103 Y HA 0.741 4.993 4.550 -0.496 0.000 0.338 103 Y C 0.018 175.500 175.900 -0.696 0.000 0.977 103 Y CA -0.829 56.836 58.100 -0.726 0.000 1.114 103 Y CB 1.618 39.286 38.460 -1.321 0.000 1.182 103 Y HN 0.465 nan 8.280 nan 0.000 0.463 104 L N 3.606 124.646 121.223 -0.305 0.000 2.334 104 L HA 0.859 4.902 4.340 -0.495 0.000 0.272 104 L C -0.836 175.924 176.870 -0.184 0.000 1.020 104 L CA -1.163 53.529 54.840 -0.247 0.000 0.812 104 L CB 1.645 43.589 42.059 -0.192 0.000 1.264 104 L HN 0.286 nan 8.230 nan 0.000 0.439 105 V N 0.675 120.490 119.914 -0.166 0.000 2.612 105 V HA 0.560 4.383 4.120 -0.495 0.000 0.301 105 V C -0.349 175.678 176.094 -0.112 0.000 1.059 105 V CA -0.362 61.863 62.300 -0.126 0.000 0.886 105 V CB 1.821 33.578 31.823 -0.110 0.000 1.007 105 V HN 0.850 nan 8.190 nan 0.000 0.426 106 T N 1.576 116.070 114.554 -0.100 0.000 2.838 106 T HA 0.534 4.588 4.350 -0.495 0.000 0.292 106 T C -0.774 173.844 174.700 -0.137 0.000 1.113 106 T CA -0.589 61.437 62.100 -0.123 0.000 1.008 106 T CB 1.056 69.909 68.868 -0.025 0.000 1.259 106 T HN 0.808 nan 8.240 nan 0.000 0.520 107 H N 1.371 120.449 119.070 0.014 0.000 3.107 107 H HA 0.282 4.539 4.556 -0.498 0.000 0.301 107 H C 0.191 175.524 175.328 0.008 0.000 0.981 107 H CA -0.337 55.718 56.048 0.012 0.000 1.443 107 H CB 0.017 29.783 29.762 0.007 0.000 1.479 107 H HN 0.219 nan 8.280 nan 0.000 0.564 108 L N 3.082 124.371 121.223 0.110 0.000 2.485 108 L HA -0.043 4.000 4.340 -0.495 0.000 0.275 108 L C 0.450 177.364 176.870 0.073 0.000 1.207 108 L CA 0.494 55.378 54.840 0.073 0.000 0.855 108 L CB 0.373 42.468 42.059 0.059 0.000 1.114 108 L HN 0.787 nan 8.230 nan 0.000 0.485 109 M N 2.272 121.902 119.600 0.050 0.000 2.195 109 M HA 0.290 4.474 4.480 -0.495 0.000 0.243 109 M C 1.491 177.807 176.300 0.027 0.000 1.313 109 M CA 0.840 56.161 55.300 0.035 0.000 1.077 109 M CB -0.697 31.916 32.600 0.022 0.000 1.664 109 M HN 0.820 nan 8.290 nan 0.000 0.584 110 G N 1.621 110.437 108.800 0.026 0.000 2.284 110 G HA2 -0.195 3.468 3.960 -0.495 0.000 0.261 110 G HA3 -0.195 3.468 3.960 -0.495 0.000 0.261 110 G C 0.288 175.199 174.900 0.019 0.000 0.997 110 G CA 0.651 45.766 45.100 0.025 0.000 0.621 110 G HN 0.894 nan 8.290 nan 0.000 0.534 111 A N 0.029 122.857 122.820 0.013 0.000 2.486 111 A HA 0.697 4.720 4.320 -0.495 0.000 0.300 111 A C -0.417 177.165 177.584 -0.002 0.000 1.048 111 A CA 0.368 52.410 52.037 0.007 0.000 0.696 111 A CB 1.337 20.342 19.000 0.009 0.000 1.278 111 A HN 0.911 nan 8.150 nan 0.000 0.405 112 D N 0.490 120.886 120.400 -0.006 0.000 2.437 112 D HA 0.356 4.699 4.640 -0.495 0.000 0.259 112 D C 0.601 176.887 176.300 -0.023 0.000 1.118 112 D CA -0.670 53.318 54.000 -0.019 0.000 1.017 112 D CB 0.615 41.403 40.800 -0.020 0.000 1.120 112 D HN 0.290 nan 8.370 nan 0.000 0.541 113 L N 0.321 121.519 121.223 -0.041 0.000 2.622 113 L HA 0.116 4.159 4.340 -0.495 0.000 0.233 113 L C 1.085 177.938 176.870 -0.028 0.000 1.156 113 L CA 0.982 55.797 54.840 -0.042 0.000 0.866 113 L CB -1.131 40.887 42.059 -0.069 0.000 0.980 113 L HN 0.468 nan 8.230 nan 0.000 0.448 114 N N 0.373 119.063 118.700 -0.016 0.000 2.415 114 N HA -0.015 4.428 4.740 -0.495 0.000 0.176 114 N C 0.002 175.521 175.510 0.016 0.000 1.042 114 N CA 0.456 53.512 53.050 0.010 0.000 0.902 114 N CB 0.095 38.598 38.487 0.026 0.000 0.986 114 N HN 0.564 nan 8.380 nan 0.000 0.447 115 N N 1.176 119.881 118.700 0.007 0.000 3.324 115 N HA 0.094 4.537 4.740 -0.495 0.000 0.302 115 N C 0.362 175.872 175.510 -0.000 0.000 1.360 115 N CA -0.085 52.970 53.050 0.008 0.000 1.190 115 N CB 0.829 39.321 38.487 0.009 0.000 1.462 115 N HN 0.163 nan 8.380 nan 0.000 0.532 116 I N -0.920 119.647 120.570 -0.004 0.000 4.199 116 I HA -0.048 3.825 4.170 -0.495 0.000 0.280 116 I C 1.481 177.588 176.117 -0.017 0.000 1.122 116 I CA 0.316 61.607 61.300 -0.016 0.000 1.318 116 I CB -0.130 37.857 38.000 -0.021 0.000 1.737 116 I HN -0.083 nan 8.210 nan 0.000 0.428 117 V N 1.832 121.743 119.914 -0.005 0.000 3.330 117 V HA -0.102 3.721 4.120 -0.495 0.000 0.273 117 V C 1.769 177.868 176.094 0.008 0.000 1.179 117 V CA 1.426 63.728 62.300 0.003 0.000 1.174 117 V CB -1.103 30.732 31.823 0.020 0.000 0.794 117 V HN 0.373 nan 8.190 nan 0.000 0.527 118 K N -2.145 118.260 120.400 0.008 0.000 2.464 118 K HA 0.204 4.227 4.320 -0.495 0.000 0.206 118 K C 1.438 178.041 176.600 0.005 0.000 1.186 118 K CA 0.161 56.456 56.287 0.012 0.000 0.990 118 K CB 0.512 33.026 32.500 0.022 0.000 1.003 118 K HN 0.380 nan 8.250 nan 0.000 0.562 119 C N 1.394 120.692 119.300 -0.002 0.000 7.082 119 C HA 0.109 4.272 4.460 -0.495 0.000 0.240 119 C C 0.979 175.959 174.990 -0.016 0.000 1.641 119 C CA 0.050 59.063 59.018 -0.008 0.000 1.770 119 C CB -0.238 27.495 27.740 -0.011 0.000 1.863 119 C HN 0.367 nan 8.230 nan 0.000 0.403 120 Q N 1.133 120.913 119.800 -0.032 0.000 2.427 120 Q HA 0.036 4.079 4.340 -0.495 0.000 0.310 120 Q C -0.257 175.722 176.000 -0.035 0.000 1.167 120 Q CA 1.065 56.838 55.803 -0.050 0.000 0.991 120 Q CB 0.141 28.814 28.738 -0.108 0.000 1.287 120 Q HN 0.316 nan 8.270 nan 0.000 0.443 121 K N 1.218 121.600 120.400 -0.030 0.000 2.234 121 K HA 0.399 4.423 4.320 -0.495 0.000 0.277 121 K C -1.380 175.202 176.600 -0.030 0.000 1.038 121 K CA -0.029 56.249 56.287 -0.015 0.000 0.888 121 K CB 0.363 32.866 32.500 0.004 0.000 1.091 121 K HN 0.522 nan 8.250 nan 0.000 0.467 122 L N 3.420 124.632 121.223 -0.017 0.000 2.325 122 L HA 0.427 4.470 4.340 -0.495 0.000 0.279 122 L C 0.541 177.503 176.870 0.153 0.000 1.054 122 L CA -0.706 54.118 54.840 -0.027 0.000 0.804 122 L CB 1.728 43.776 42.059 -0.018 0.000 1.200 122 L HN 0.837 nan 8.230 nan 0.000 0.436 123 T N -2.523 112.293 114.554 0.437 0.000 2.849 123 T HA 0.018 4.071 4.350 -0.495 0.000 0.284 123 T C 0.873 175.716 174.700 0.238 0.000 1.004 123 T CA -0.537 61.761 62.100 0.330 0.000 1.021 123 T CB 1.146 70.165 68.868 0.253 0.000 1.013 123 T HN 0.756 nan 8.240 nan 0.000 0.527 124 D N 0.425 120.915 120.400 0.149 0.000 2.097 124 D HA -0.199 4.144 4.640 -0.495 0.000 0.195 124 D C 1.422 177.795 176.300 0.122 0.000 0.989 124 D CA 1.832 55.926 54.000 0.157 0.000 0.827 124 D CB -0.297 40.579 40.800 0.127 0.000 0.966 124 D HN 0.800 nan 8.370 nan 0.000 0.456 125 D N -0.992 119.429 120.400 0.035 0.000 2.190 125 D HA -0.189 4.154 4.640 -0.495 0.000 0.200 125 D C 1.871 178.181 176.300 0.017 0.000 0.992 125 D CA 1.328 55.324 54.000 -0.008 0.000 0.854 125 D CB -0.113 40.633 40.800 -0.089 0.000 0.936 125 D HN 0.395 nan 8.370 nan 0.000 0.462 126 H N -0.876 118.276 119.070 0.136 0.000 2.253 126 H HA -0.118 4.141 4.556 -0.495 0.000 0.296 126 H C 2.346 177.772 175.328 0.164 0.000 1.074 126 H CA 1.954 58.094 56.048 0.153 0.000 1.263 126 H CB -0.620 29.210 29.762 0.114 0.000 1.363 126 H HN 0.092 nan 8.280 nan 0.000 0.489 127 V N 0.699 120.792 119.914 0.299 0.000 2.370 127 V HA -0.352 3.471 4.120 -0.495 0.000 0.252 127 V C 1.878 178.166 176.094 0.322 0.000 1.068 127 V CA 2.071 64.528 62.300 0.263 0.000 1.061 127 V CB -0.453 31.513 31.823 0.240 0.000 0.656 127 V HN 0.490 nan 8.190 nan 0.000 0.455 128 Q N -1.056 118.911 119.800 0.277 0.000 1.985 128 Q HA -0.233 3.811 4.340 -0.495 0.000 0.207 128 Q C 2.125 178.219 176.000 0.157 0.000 0.996 128 Q CA 2.610 58.542 55.803 0.215 0.000 0.851 128 Q CB -0.451 28.302 28.738 0.026 0.000 0.921 128 Q HN 0.767 nan 8.270 nan 0.000 0.418 129 F N 0.981 120.772 119.950 -0.266 0.000 2.046 129 F HA -0.262 3.970 4.527 -0.492 0.000 0.297 129 F C 1.862 177.545 175.800 -0.196 0.000 1.123 129 F CA 1.125 58.752 58.000 -0.622 0.000 1.199 129 F CB -0.672 38.088 39.000 -0.400 0.000 0.972 129 F HN 0.044 nan 8.300 nan 0.000 0.474 130 L N 0.580 121.727 121.223 -0.126 0.000 1.963 130 L HA -0.300 3.743 4.340 -0.495 0.000 0.220 130 L C 2.561 179.340 176.870 -0.151 0.000 1.076 130 L CA 1.673 56.404 54.840 -0.180 0.000 0.772 130 L CB -1.633 40.416 42.059 -0.016 0.000 0.892 130 L HN 0.176 nan 8.230 nan 0.000 0.435 131 I N -1.547 119.028 120.570 0.008 0.000 2.208 131 I HA -0.346 3.527 4.170 -0.495 0.000 0.245 131 I C 2.519 178.521 176.117 -0.192 0.000 1.097 131 I CA 1.342 62.643 61.300 0.002 0.000 1.363 131 I CB -1.468 36.666 38.000 0.225 0.000 1.051 131 I HN 0.349 nan 8.210 nan 0.000 0.413 132 Y N 2.060 122.146 120.300 -0.357 0.000 2.241 132 Y HA -0.268 3.988 4.550 -0.491 0.000 0.286 132 Y C 2.634 178.278 175.900 -0.426 0.000 1.166 132 Y CA 1.839 59.562 58.100 -0.628 0.000 1.203 132 Y CB -0.231 37.983 38.460 -0.411 0.000 0.977 132 Y HN 0.281 nan 8.280 nan 0.000 0.529 133 Q N -0.364 119.142 119.800 -0.490 0.000 2.096 133 Q HA -0.083 3.960 4.340 -0.495 0.000 0.197 133 Q C 2.380 178.110 176.000 -0.451 0.000 0.964 133 Q CA 1.566 57.046 55.803 -0.539 0.000 0.838 133 Q CB -0.080 28.327 28.738 -0.551 0.000 0.906 133 Q HN 0.541 nan 8.270 nan 0.000 0.444 134 I N 1.066 121.417 120.570 -0.365 0.000 2.151 134 I HA -0.325 3.549 4.170 -0.495 0.000 0.243 134 I C 2.119 178.036 176.117 -0.334 0.000 1.080 134 I CA 1.344 62.460 61.300 -0.306 0.000 1.339 134 I CB -0.256 37.603 38.000 -0.235 0.000 1.039 134 I HN 0.173 nan 8.210 nan 0.000 0.409 135 L N -0.265 120.733 121.223 -0.376 0.000 2.291 135 L HA -0.103 3.940 4.340 -0.495 0.000 0.214 135 L C 2.621 179.254 176.870 -0.395 0.000 1.120 135 L CA 0.704 55.332 54.840 -0.353 0.000 0.799 135 L CB -0.550 41.292 42.059 -0.362 0.000 0.925 135 L HN 0.170 nan 8.230 nan 0.000 0.446 136 R N 0.537 120.718 120.500 -0.533 0.000 2.066 136 R HA -0.111 3.932 4.340 -0.495 0.000 0.232 136 R C 2.371 178.446 176.300 -0.374 0.000 1.131 136 R CA 1.484 57.321 56.100 -0.438 0.000 0.955 136 R CB -0.476 29.514 30.300 -0.517 0.000 0.851 136 R HN 0.366 nan 8.270 nan 0.000 0.432 137 G N 0.828 109.342 108.800 -0.476 0.000 2.421 137 G HA2 -0.256 3.407 3.960 -0.495 0.000 0.216 137 G HA3 -0.256 3.407 3.960 -0.495 0.000 0.216 137 G C 1.237 175.893 174.900 -0.408 0.000 1.171 137 G CA 0.469 45.211 45.100 -0.598 0.000 0.775 137 G HN 0.194 nan 8.290 nan 0.000 0.543 138 L N 0.879 121.887 121.223 -0.359 0.000 1.989 138 L HA -0.003 4.041 4.340 -0.495 0.000 0.211 138 L C 2.740 179.354 176.870 -0.426 0.000 1.071 138 L CA 2.237 56.821 54.840 -0.425 0.000 0.749 138 L CB -0.603 41.228 42.059 -0.380 0.000 0.890 138 L HN 0.221 nan 8.230 nan 0.000 0.431 139 K N -1.591 118.661 120.400 -0.247 0.000 2.113 139 K HA -0.298 3.725 4.320 -0.495 0.000 0.208 139 K C 2.333 178.938 176.600 0.008 0.000 1.047 139 K CA 2.090 58.326 56.287 -0.086 0.000 0.928 139 K CB -0.494 31.987 32.500 -0.031 0.000 0.716 139 K HN 0.437 nan 8.250 nan 0.000 0.446 140 Y N 1.048 121.257 120.300 -0.152 0.000 2.274 140 Y HA -0.181 4.077 4.550 -0.487 0.000 0.290 140 Y C 1.733 177.604 175.900 -0.048 0.000 1.145 140 Y CA 1.463 59.532 58.100 -0.051 0.000 1.203 140 Y CB 0.022 38.443 38.460 -0.064 0.000 0.984 140 Y HN 0.030 nan 8.280 nan 0.000 0.533 141 I N -0.738 119.824 120.570 -0.014 0.000 2.235 141 I HA -0.272 3.601 4.170 -0.495 0.000 0.241 141 I C 2.235 178.380 176.117 0.046 0.000 1.085 141 I CA 1.358 62.640 61.300 -0.030 0.000 1.378 141 I CB -0.648 37.301 38.000 -0.084 0.000 1.076 141 I HN 0.238 nan 8.210 nan 0.000 0.415 142 H N 0.188 119.255 119.070 -0.005 0.000 2.394 142 H HA -0.204 4.052 4.556 -0.500 0.000 0.297 142 H C 2.485 177.807 175.328 -0.010 0.000 1.113 142 H CA 1.484 57.533 56.048 0.001 0.000 1.277 142 H CB -0.122 29.644 29.762 0.007 0.000 1.370 142 H HN 0.387 nan 8.280 nan 0.000 0.506 143 S N 0.590 116.344 115.700 0.089 0.000 2.469 143 S HA -0.032 4.141 4.470 -0.495 0.000 0.238 143 S C 2.040 176.635 174.600 -0.009 0.000 0.998 143 S CA 0.621 58.835 58.200 0.023 0.000 0.957 143 S CB 0.016 63.208 63.200 -0.014 0.000 0.764 143 S HN 0.444 nan 8.310 nan 0.000 0.514 144 A N 0.565 123.366 122.820 -0.032 0.000 2.275 144 A HA 0.308 4.331 4.320 -0.495 0.000 0.212 144 A C 0.892 178.536 177.584 0.101 0.000 1.201 144 A CA 0.549 52.606 52.037 0.033 0.000 0.843 144 A CB -0.440 18.565 19.000 0.008 0.000 0.873 144 A HN 0.451 nan 8.150 nan 0.000 0.492 145 D N -1.760 118.695 120.400 0.091 0.000 3.068 145 D HA -0.140 4.203 4.640 -0.495 0.000 0.218 145 D C -0.359 176.016 176.300 0.124 0.000 1.145 145 D CA 0.785 54.842 54.000 0.096 0.000 0.896 145 D CB -1.580 39.270 40.800 0.084 0.000 1.105 145 D HN 0.473 nan 8.370 nan 0.000 0.423 146 I N 0.687 121.339 120.570 0.137 0.000 2.525 146 I HA 0.438 4.311 4.170 -0.495 0.000 0.301 146 I C 0.683 176.916 176.117 0.193 0.000 0.992 146 I CA -0.758 60.618 61.300 0.127 0.000 1.162 146 I CB 1.557 39.578 38.000 0.035 0.000 1.332 146 I HN -0.083 nan 8.210 nan 0.000 0.458 147 I N 4.380 125.047 120.570 0.163 0.000 2.465 147 I HA 0.210 4.083 4.170 -0.495 0.000 0.291 147 I C 0.662 176.879 176.117 0.167 0.000 1.014 147 I CA -0.504 60.923 61.300 0.212 0.000 1.093 147 I CB 1.899 39.989 38.000 0.150 0.000 1.267 147 I HN 0.669 nan 8.210 nan 0.000 0.431 148 H N 5.381 124.521 119.070 0.117 0.000 2.276 148 H HA -0.002 4.259 4.556 -0.493 0.000 0.301 148 H C 1.322 176.674 175.328 0.041 0.000 1.073 148 H CA 2.358 58.434 56.048 0.047 0.000 1.311 148 H CB 0.280 30.047 29.762 0.009 0.000 1.379 148 H HN 0.604 nan 8.280 nan 0.000 0.494 149 R N -1.962 118.674 120.500 0.228 0.000 3.603 149 R HA -0.179 3.864 4.340 -0.495 0.000 0.479 149 R C -0.370 176.042 176.300 0.187 0.000 0.745 149 R CA 1.268 57.443 56.100 0.125 0.000 1.476 149 R CB -1.401 28.944 30.300 0.074 0.000 2.147 149 R HN 0.443 nan 8.270 nan 0.000 0.447 150 D N -0.022 120.641 120.400 0.437 0.000 2.712 150 D HA 0.239 4.582 4.640 -0.495 0.000 0.300 150 D C -0.464 175.932 176.300 0.161 0.000 1.521 150 D CA -0.152 54.028 54.000 0.301 0.000 0.790 150 D CB 0.454 41.398 40.800 0.240 0.000 1.155 150 D HN 0.099 nan 8.370 nan 0.000 0.456 151 L N 1.764 122.941 121.223 -0.076 0.000 2.540 151 L HA 0.081 4.124 4.340 -0.495 0.000 0.276 151 L C 0.444 177.199 176.870 -0.191 0.000 1.212 151 L CA 0.916 55.522 54.840 -0.389 0.000 0.893 151 L CB 0.179 42.024 42.059 -0.357 0.000 1.138 151 L HN 0.082 nan 8.230 nan 0.000 0.491 152 K N 2.571 122.784 120.400 -0.311 0.000 2.615 152 K HA 0.414 4.438 4.320 -0.495 0.000 0.291 152 K C -2.694 173.624 176.600 -0.470 0.000 1.017 152 K CA -1.432 54.508 56.287 -0.578 0.000 0.882 152 K CB 0.884 33.184 32.500 -0.333 0.000 1.522 152 K HN -0.080 nan 8.250 nan 0.000 0.412 153 P HA -0.043 nan 4.420 nan 0.000 0.242 153 P C 0.063 177.272 177.300 -0.151 0.000 1.197 153 P CA 0.573 63.510 63.100 -0.272 0.000 0.765 153 P CB 0.089 31.669 31.700 -0.199 0.000 0.936 154 S N -2.659 112.962 115.700 -0.132 0.000 2.539 154 S HA 0.156 4.329 4.470 -0.495 0.000 0.221 154 S C 1.035 175.600 174.600 -0.058 0.000 0.987 154 S CA -0.217 57.943 58.200 -0.067 0.000 0.929 154 S CB -0.718 62.462 63.200 -0.033 0.000 0.832 154 S HN 0.093 nan 8.310 nan 0.000 0.492 155 N N 1.123 119.772 118.700 -0.086 0.000 2.251 155 N HA 0.380 4.823 4.740 -0.495 0.000 0.217 155 N C -1.008 174.449 175.510 -0.088 0.000 1.124 155 N CA 0.020 53.038 53.050 -0.053 0.000 0.843 155 N CB 0.369 38.842 38.487 -0.023 0.000 1.024 155 N HN 0.335 nan 8.380 nan 0.000 0.501 156 L N 0.966 122.126 121.223 -0.106 0.000 2.345 156 L HA 0.616 4.660 4.340 -0.495 0.000 0.274 156 L C -0.528 176.294 176.870 -0.080 0.000 0.999 156 L CA -0.913 53.860 54.840 -0.113 0.000 0.849 156 L CB 1.568 43.540 42.059 -0.144 0.000 1.220 156 L HN -0.047 nan 8.230 nan 0.000 0.422 157 A N 3.977 126.759 122.820 -0.065 0.000 2.289 157 A HA 0.761 4.784 4.320 -0.495 0.000 0.298 157 A C -0.373 177.184 177.584 -0.046 0.000 1.208 157 A CA -0.361 51.651 52.037 -0.042 0.000 0.845 157 A CB 0.880 19.865 19.000 -0.024 0.000 1.125 157 A HN 0.413 nan 8.150 nan 0.000 0.517 158 V N 3.741 123.637 119.914 -0.030 0.000 2.588 158 V HA 0.366 4.189 4.120 -0.495 0.000 0.304 158 V C -0.559 175.536 176.094 0.003 0.000 1.042 158 V CA -0.956 61.331 62.300 -0.023 0.000 0.877 158 V CB 1.816 33.625 31.823 -0.023 0.000 0.996 158 V HN 1.073 nan 8.190 nan 0.000 0.425 159 N N 2.037 120.747 118.700 0.016 0.000 2.477 159 N HA 0.349 4.792 4.740 -0.495 0.000 0.284 159 N C 0.760 176.297 175.510 0.044 0.000 1.182 159 N CA -0.739 52.329 53.050 0.029 0.000 0.949 159 N CB 0.709 39.215 38.487 0.032 0.000 1.204 159 N HN 0.601 nan 8.380 nan 0.000 0.526 160 E N -0.935 119.291 120.200 0.042 0.000 2.277 160 E HA -0.348 3.705 4.350 -0.495 0.000 0.216 160 E C 0.686 177.326 176.600 0.066 0.000 1.068 160 E CA 1.942 58.370 56.400 0.047 0.000 0.866 160 E CB -0.581 29.144 29.700 0.041 0.000 0.749 160 E HN 0.704 nan 8.360 nan 0.000 0.465 161 D N -0.627 119.819 120.400 0.076 0.000 2.351 161 D HA -0.089 4.254 4.640 -0.495 0.000 0.216 161 D C 0.231 176.631 176.300 0.167 0.000 0.968 161 D CA 0.883 54.945 54.000 0.103 0.000 0.899 161 D CB -0.171 40.690 40.800 0.101 0.000 0.907 161 D HN 0.341 nan 8.370 nan 0.000 0.514 162 C N 0.069 119.472 119.300 0.171 0.000 4.465 162 C HA -0.197 3.966 4.460 -0.495 0.000 0.274 162 C C 0.355 175.495 174.990 0.250 0.000 1.337 162 C CA -0.142 59.023 59.018 0.245 0.000 1.822 162 C CB -2.330 25.630 27.740 0.367 0.000 1.357 162 C HN 0.383 nan 8.230 nan 0.000 0.753 163 E N -0.306 119.992 120.200 0.163 0.000 2.331 163 E HA 0.579 4.632 4.350 -0.495 0.000 0.272 163 E C -0.133 176.426 176.600 -0.069 0.000 1.036 163 E CA 0.021 56.443 56.400 0.035 0.000 0.864 163 E CB 0.845 30.575 29.700 0.049 0.000 1.035 163 E HN 0.545 nan 8.360 nan 0.000 0.408 164 L N 2.412 123.536 121.223 -0.166 0.000 2.408 164 L HA 0.543 4.586 4.340 -0.495 0.000 0.268 164 L C -1.590 175.184 176.870 -0.160 0.000 0.986 164 L CA -0.564 54.178 54.840 -0.162 0.000 0.820 164 L CB 1.219 43.146 42.059 -0.220 0.000 1.303 164 L HN 0.435 nan 8.230 nan 0.000 0.411 165 K N 5.085 125.412 120.400 -0.122 0.000 2.435 165 K HA 0.571 4.594 4.320 -0.495 0.000 0.251 165 K C -1.301 175.234 176.600 -0.107 0.000 0.954 165 K CA -0.660 55.557 56.287 -0.115 0.000 0.820 165 K CB 2.783 35.237 32.500 -0.076 0.000 1.292 165 K HN 0.475 nan 8.250 nan 0.000 0.436 166 I N 2.787 123.289 120.570 -0.113 0.000 2.325 166 I HA 0.116 3.990 4.170 -0.495 0.000 0.291 166 I C -0.634 175.475 176.117 -0.013 0.000 1.019 166 I CA -0.823 60.426 61.300 -0.085 0.000 1.302 166 I CB 0.553 38.490 38.000 -0.106 0.000 1.401 166 I HN 0.202 nan 8.210 nan 0.000 0.485 167 L N 6.166 127.401 121.223 0.021 0.000 2.325 167 L HA 0.323 4.366 4.340 -0.495 0.000 0.279 167 L C 0.237 177.189 176.870 0.136 0.000 1.054 167 L CA 0.240 55.108 54.840 0.046 0.000 0.804 167 L CB 0.509 42.579 42.059 0.019 0.000 1.200 167 L HN 0.573 nan 8.230 nan 0.000 0.436 168 D N 1.809 122.230 120.400 0.035 0.000 2.837 168 D HA -0.166 4.177 4.640 -0.495 0.000 0.230 168 D C 0.786 176.942 176.300 -0.240 0.000 1.152 168 D CA 1.209 55.178 54.000 -0.052 0.000 0.736 168 D CB -1.238 39.546 40.800 -0.027 0.000 1.084 168 D HN 0.828 nan 8.370 nan 0.000 0.429 169 G N -0.113 108.600 108.800 -0.145 0.000 2.789 169 G HA2 0.395 4.058 3.960 -0.495 0.000 0.281 169 G HA3 0.395 4.058 3.960 -0.495 0.000 0.281 169 G C 1.225 175.980 174.900 -0.242 0.000 0.708 169 G CA 0.505 45.468 45.100 -0.230 0.000 2.067 169 G HN 0.897 nan 8.290 nan 0.000 0.554 170 G N 0.597 109.187 108.800 -0.349 0.000 2.151 170 G HA2 -0.192 3.471 3.960 -0.495 0.000 0.140 170 G HA3 -0.192 3.471 3.960 -0.495 0.000 0.140 170 G C 0.860 175.699 174.900 -0.102 0.000 1.020 170 G CA 0.133 45.139 45.100 -0.156 0.000 0.688 170 G HN 0.442 nan 8.290 nan 0.000 0.500 171 L N 0.901 122.034 121.223 -0.151 0.000 2.068 171 L HA 0.615 4.658 4.340 -0.495 0.000 0.204 171 L C 2.303 179.128 176.870 -0.074 0.000 1.076 171 L CA 2.346 57.129 54.840 -0.096 0.000 0.753 171 L CB -0.537 41.457 42.059 -0.109 0.000 0.910 171 L HN 0.550 nan 8.230 nan 0.000 0.439 186 R N 0.678 121.109 120.500 -0.114 0.000 2.249 186 R HA -0.117 3.926 4.340 -0.495 0.000 0.230 186 R C 0.798 177.164 176.300 0.109 0.000 1.121 186 R CA 1.201 57.301 56.100 -0.001 0.000 0.997 186 R CB -0.407 29.902 30.300 0.016 0.000 0.867 186 R HN 0.649 nan 8.270 nan 0.000 0.465 187 W N 0.818 122.079 121.300 -0.066 0.000 2.341 187 W HA -0.131 4.232 4.660 -0.495 0.000 0.283 187 W C 0.916 177.158 176.519 -0.463 0.000 1.215 187 W CA 0.557 57.724 57.345 -0.297 0.000 1.211 187 W CB -0.712 28.463 29.460 -0.476 0.000 1.131 187 W HN 0.206 nan 8.180 nan 0.000 0.552 188 Y N -0.913 119.601 120.300 0.357 0.000 2.481 188 Y HA 0.266 4.520 4.550 -0.494 0.000 0.247 188 Y C 1.143 177.218 175.900 0.293 0.000 1.151 188 Y CA -0.637 57.651 58.100 0.313 0.000 1.238 188 Y CB -0.227 38.352 38.460 0.199 0.000 1.179 188 Y HN -0.438 nan 8.280 nan 0.000 0.524 189 R N 1.654 122.306 120.500 0.253 0.000 2.438 189 R HA 0.432 4.475 4.340 -0.495 0.000 0.287 189 R C 0.391 176.631 176.300 -0.100 0.000 1.077 189 R CA -0.105 56.044 56.100 0.082 0.000 1.034 189 R CB 0.680 30.960 30.300 -0.033 0.000 0.993 189 R HN 0.192 nan 8.270 nan 0.000 0.459 190 A N 5.484 128.143 122.820 -0.267 0.000 2.520 190 A HA 0.125 4.148 4.320 -0.495 0.000 0.235 190 A C -1.057 176.075 177.584 -0.753 0.000 1.065 190 A CA -0.976 50.550 52.037 -0.851 0.000 0.764 190 A CB -0.054 18.671 19.000 -0.457 0.000 1.002 190 A HN 0.500 nan 8.150 nan 0.000 0.502 191 P HA -0.231 nan 4.420 nan 0.000 0.218 191 P C 1.071 178.203 177.300 -0.279 0.000 1.148 191 P CA 1.677 64.454 63.100 -0.538 0.000 0.822 191 P CB 0.028 31.414 31.700 -0.523 0.000 0.784 192 E N 0.850 120.858 120.200 -0.320 0.000 2.274 192 E HA -0.117 3.936 4.350 -0.495 0.000 0.194 192 E C 1.917 178.517 176.600 -0.001 0.000 0.996 192 E CA 0.876 57.192 56.400 -0.139 0.000 0.840 192 E CB -0.962 28.411 29.700 -0.545 0.000 0.772 192 E HN 0.326 nan 8.360 nan 0.000 0.491 193 I N -0.165 120.313 120.570 -0.153 0.000 2.500 193 I HA -0.089 3.784 4.170 -0.495 0.000 0.252 193 I C 2.573 178.695 176.117 0.009 0.000 1.142 193 I CA 0.728 62.002 61.300 -0.044 0.000 1.451 193 I CB -0.288 37.631 38.000 -0.136 0.000 1.093 193 I HN 0.000 nan 8.210 nan 0.000 0.430 194 M N 0.357 119.894 119.600 -0.105 0.000 2.562 194 M HA 0.019 4.202 4.480 -0.495 0.000 0.257 194 M C 0.728 177.051 176.300 0.039 0.000 1.099 194 M CA 1.015 56.216 55.300 -0.164 0.000 1.099 194 M CB 0.292 32.694 32.600 -0.329 0.000 1.427 194 M HN 0.094 nan 8.290 nan 0.000 0.489 195 L N 0.012 121.298 121.223 0.105 0.000 2.984 195 L HA 0.264 4.308 4.340 -0.495 0.000 0.246 195 L C 0.840 177.828 176.870 0.197 0.000 1.268 195 L CA 0.241 55.177 54.840 0.160 0.000 1.054 195 L CB -2.037 40.147 42.059 0.209 0.000 1.393 195 L HN 0.462 nan 8.230 nan 0.000 0.532 196 N N -0.426 118.396 118.700 0.203 0.000 2.741 196 N HA -0.380 4.063 4.740 -0.495 0.000 0.171 196 N C -0.157 175.567 175.510 0.356 0.000 0.354 196 N CA 1.925 55.108 53.050 0.221 0.000 1.736 196 N CB -0.740 37.829 38.487 0.138 0.000 1.330 196 N HN 0.296 nan 8.380 nan 0.000 0.399 197 W N 0.864 122.204 121.300 0.066 0.000 4.599 197 W HA -0.202 4.162 4.660 -0.494 0.000 0.437 197 W C 1.063 177.588 176.519 0.011 0.000 1.771 197 W CA 1.123 58.484 57.345 0.026 0.000 0.758 197 W CB -1.710 27.779 29.460 0.049 0.000 2.910 197 W HN 0.505 nan 8.180 nan 0.000 0.944 198 M N 1.074 120.830 119.600 0.260 0.000 2.331 198 M HA -0.159 4.024 4.480 -0.495 0.000 0.260 198 M C 0.855 177.154 176.300 -0.002 0.000 1.072 198 M CA 2.511 57.911 55.300 0.168 0.000 1.065 198 M CB -0.593 32.105 32.600 0.163 0.000 1.392 198 M HN 0.319 nan 8.290 nan 0.000 0.427 199 H N -1.772 117.191 119.070 -0.179 0.000 2.808 199 H HA 0.529 4.788 4.556 -0.496 0.000 0.268 199 H C -0.858 174.325 175.328 -0.241 0.000 1.306 199 H CA -1.269 54.586 56.048 -0.321 0.000 1.565 199 H CB -0.118 29.573 29.762 -0.118 0.000 1.632 199 H HN 0.373 nan 8.280 nan 0.000 0.525 200 Y N 1.071 121.344 120.300 -0.045 0.000 3.042 200 Y HA 0.611 4.862 4.550 -0.498 0.000 0.339 200 Y C 0.040 175.865 175.900 -0.124 0.000 1.299 200 Y CA -1.208 56.768 58.100 -0.208 0.000 1.059 200 Y CB 0.533 38.820 38.460 -0.287 0.000 1.361 200 Y HN 0.588 nan 8.280 nan 0.000 0.755 201 N N -1.824 117.024 118.700 0.247 0.000 3.243 201 N HA 0.111 4.555 4.740 -0.495 0.000 0.280 201 N C -0.275 175.216 175.510 -0.032 0.000 1.545 201 N CA -0.752 52.349 53.050 0.084 0.000 0.854 201 N CB 0.834 39.315 38.487 -0.010 0.000 1.612 201 N HN 0.755 nan 8.380 nan 0.000 0.577 202 Q N -0.576 119.144 119.800 -0.132 0.000 2.224 202 Q HA -0.059 3.984 4.340 -0.495 0.000 0.203 202 Q C 1.072 176.955 176.000 -0.195 0.000 0.970 202 Q CA 2.048 57.663 55.803 -0.313 0.000 0.865 202 Q CB -0.553 27.714 28.738 -0.785 0.000 0.922 202 Q HN 0.875 nan 8.270 nan 0.000 0.445 203 T N -0.316 114.168 114.554 -0.117 0.000 2.946 203 T HA -0.118 3.936 4.350 -0.495 0.000 0.271 203 T C 2.054 176.766 174.700 0.019 0.000 1.104 203 T CA 1.099 63.186 62.100 -0.022 0.000 1.114 203 T CB -0.830 68.023 68.868 -0.024 0.000 0.867 203 T HN 0.321 nan 8.240 nan 0.000 0.513 204 V N 0.651 120.535 119.914 -0.051 0.000 2.469 204 V HA -0.210 3.613 4.120 -0.495 0.000 0.251 204 V C 2.031 178.169 176.094 0.074 0.000 1.064 204 V CA 2.077 64.341 62.300 -0.060 0.000 1.066 204 V CB -0.783 30.885 31.823 -0.257 0.000 0.667 204 V HN 0.242 nan 8.190 nan 0.000 0.461 205 D N 0.796 121.261 120.400 0.108 0.000 2.117 205 D HA -0.074 4.269 4.640 -0.495 0.000 0.198 205 D C 2.300 178.674 176.300 0.125 0.000 0.982 205 D CA 1.669 55.752 54.000 0.138 0.000 0.828 205 D CB -0.240 40.692 40.800 0.220 0.000 0.967 205 D HN 0.433 nan 8.370 nan 0.000 0.464 206 I N 0.721 121.373 120.570 0.137 0.000 2.248 206 I HA -0.257 3.616 4.170 -0.495 0.000 0.248 206 I C 2.389 178.577 176.117 0.118 0.000 1.107 206 I CA 0.912 62.273 61.300 0.101 0.000 1.373 206 I CB -1.024 37.029 38.000 0.089 0.000 1.055 206 I HN 0.308 nan 8.210 nan 0.000 0.418 207 W N 2.376 123.686 121.300 0.018 0.000 2.358 207 W HA -0.211 4.151 4.660 -0.497 0.000 0.303 207 W C 2.539 179.113 176.519 0.091 0.000 1.208 207 W CA 1.915 59.287 57.345 0.045 0.000 1.274 207 W CB -0.364 29.103 29.460 0.013 0.000 1.138 207 W HN 0.130 nan 8.180 nan 0.000 0.515 208 S N 0.847 116.719 115.700 0.286 0.000 2.382 208 S HA -0.177 3.997 4.470 -0.495 0.000 0.228 208 S C 1.875 176.541 174.600 0.111 0.000 1.027 208 S CA 1.573 59.932 58.200 0.265 0.000 0.991 208 S CB -0.780 62.546 63.200 0.210 0.000 0.823 208 S HN 0.127 nan 8.310 nan 0.000 0.469 209 V N 1.954 121.884 119.914 0.027 0.000 2.358 209 V HA -0.093 3.730 4.120 -0.495 0.000 0.246 209 V C 2.692 178.753 176.094 -0.055 0.000 1.047 209 V CA 1.746 64.029 62.300 -0.029 0.000 1.035 209 V CB -1.592 30.201 31.823 -0.049 0.000 0.658 209 V HN 0.576 nan 8.190 nan 0.000 0.452 210 G N -0.659 108.077 108.800 -0.106 0.000 2.529 210 G HA2 -0.345 3.318 3.960 -0.495 0.000 0.219 210 G HA3 -0.345 3.318 3.960 -0.495 0.000 0.219 210 G C 1.735 176.541 174.900 -0.157 0.000 1.177 210 G CA 1.640 46.626 45.100 -0.190 0.000 0.773 210 G HN 0.546 nan 8.290 nan 0.000 0.573 211 C N 0.176 119.420 119.300 -0.092 0.000 2.440 211 C HA 0.103 4.266 4.460 -0.495 0.000 0.278 211 C C 2.872 177.954 174.990 0.153 0.000 1.295 211 C CA 0.462 59.502 59.018 0.037 0.000 1.738 211 C CB -1.018 26.856 27.740 0.224 0.000 1.987 211 C HN 0.478 nan 8.230 nan 0.000 0.492 212 I N 0.390 121.052 120.570 0.153 0.000 2.163 212 I HA -0.268 3.605 4.170 -0.495 0.000 0.240 212 I C 2.666 178.793 176.117 0.017 0.000 1.081 212 I CA 1.697 63.047 61.300 0.083 0.000 1.353 212 I CB -0.503 37.476 38.000 -0.036 0.000 1.054 212 I HN 0.345 nan 8.210 nan 0.000 0.407 213 M N 0.982 120.562 119.600 -0.033 0.000 2.065 213 M HA -0.273 3.910 4.480 -0.495 0.000 0.259 213 M C 2.536 178.776 176.300 -0.101 0.000 1.071 213 M CA 2.468 57.729 55.300 -0.065 0.000 1.109 213 M CB -0.248 32.286 32.600 -0.110 0.000 1.313 213 M HN 0.274 nan 8.290 nan 0.000 0.408 214 A N 0.012 122.733 122.820 -0.165 0.000 1.929 214 A HA -0.334 3.690 4.320 -0.495 0.000 0.221 214 A C 1.992 179.578 177.584 0.003 0.000 1.211 214 A CA 2.536 54.494 52.037 -0.132 0.000 0.657 214 A CB -1.269 17.693 19.000 -0.062 0.000 0.827 214 A HN 0.789 nan 8.150 nan 0.000 0.462 215 E N -0.671 119.529 120.200 0.001 0.000 2.216 215 E HA -0.044 4.010 4.350 -0.495 0.000 0.192 215 E C 1.951 178.563 176.600 0.022 0.000 0.988 215 E CA 0.456 56.866 56.400 0.016 0.000 0.834 215 E CB -0.123 29.611 29.700 0.057 0.000 0.772 215 E HN 0.664 nan 8.360 nan 0.000 0.479 216 L N 0.475 121.709 121.223 0.018 0.000 2.056 216 L HA -0.156 3.887 4.340 -0.495 0.000 0.207 216 L C 2.445 179.336 176.870 0.036 0.000 1.078 216 L CA 0.866 55.723 54.840 0.028 0.000 0.749 216 L CB -0.345 41.738 42.059 0.039 0.000 0.901 216 L HN 0.261 nan 8.230 nan 0.000 0.433 217 L N -0.658 120.580 121.223 0.025 0.000 2.217 217 L HA -0.125 3.918 4.340 -0.495 0.000 0.211 217 L C 2.397 179.297 176.870 0.051 0.000 1.107 217 L CA 1.618 56.480 54.840 0.036 0.000 0.783 217 L CB -0.614 41.438 42.059 -0.011 0.000 0.919 217 L HN 0.419 nan 8.230 nan 0.000 0.442 218 T N -5.552 109.031 114.554 0.048 0.000 2.971 218 T HA 0.332 4.385 4.350 -0.495 0.000 0.252 218 T C 1.511 176.213 174.700 0.003 0.000 1.022 218 T CA 0.501 62.623 62.100 0.037 0.000 0.980 218 T CB 1.015 69.904 68.868 0.035 0.000 1.044 218 T HN 0.353 nan 8.240 nan 0.000 0.501 219 G N 1.698 110.500 108.800 0.003 0.000 2.253 219 G HA2 -0.253 3.410 3.960 -0.495 0.000 0.251 219 G HA3 -0.253 3.410 3.960 -0.495 0.000 0.251 219 G C 0.168 175.054 174.900 -0.024 0.000 0.998 219 G CA 0.051 45.147 45.100 -0.006 0.000 0.621 219 G HN 0.721 nan 8.290 nan 0.000 0.524 220 R N 0.937 121.408 120.500 -0.048 0.000 2.514 220 R HA 0.546 4.589 4.340 -0.495 0.000 0.301 220 R C 0.081 176.308 176.300 -0.121 0.000 0.962 220 R CA -0.182 55.864 56.100 -0.089 0.000 0.882 220 R CB 0.987 31.216 30.300 -0.119 0.000 1.143 220 R HN 0.148 nan 8.270 nan 0.000 0.452 221 T N 3.821 118.278 114.554 -0.162 0.000 2.849 221 T HA -0.090 3.963 4.350 -0.495 0.000 0.289 221 T C 1.604 176.104 174.700 -0.333 0.000 1.010 221 T CA 0.185 62.135 62.100 -0.251 0.000 1.161 221 T CB 0.372 68.960 68.868 -0.467 0.000 0.989 221 T HN 0.427 nan 8.240 nan 0.000 0.523 222 L N 2.147 123.149 121.223 -0.368 0.000 1.948 222 L HA 0.046 4.090 4.340 -0.495 0.000 0.212 222 L C 0.517 176.957 176.870 -0.718 0.000 1.074 222 L CA 1.741 56.215 54.840 -0.610 0.000 0.753 222 L CB -0.043 41.561 42.059 -0.759 0.000 0.888 222 L HN 0.659 nan 8.230 nan 0.000 0.432 223 F N 0.931 120.733 119.950 -0.248 0.000 2.319 223 F HA 0.289 4.518 4.527 -0.495 0.000 0.356 223 F C -1.960 173.537 175.800 -0.504 0.000 1.100 223 F CA -2.003 55.849 58.000 -0.247 0.000 1.220 223 F CB 0.287 39.242 39.000 -0.074 0.000 1.506 223 F HN 0.054 nan 8.300 nan 0.000 0.512 224 P HA 0.115 nan 4.420 nan 0.000 0.231 224 P C 0.387 177.489 177.300 -0.331 0.000 1.811 224 P CA 0.214 62.650 63.100 -1.106 0.000 1.051 224 P CB 0.449 31.684 31.700 -0.775 0.000 1.951 225 G N 1.540 110.378 108.800 0.063 0.000 2.415 225 G HA2 0.275 3.938 3.960 -0.495 0.000 0.269 225 G HA3 0.275 3.938 3.960 -0.495 0.000 0.269 225 G C 1.171 176.344 174.900 0.455 0.000 1.209 225 G CA -0.247 45.017 45.100 0.273 0.000 0.835 225 G HN 0.321 nan 8.290 nan 0.000 0.534 226 T N -1.035 113.672 114.554 0.256 0.000 2.985 226 T HA 0.080 4.133 4.350 -0.495 0.000 0.266 226 T C 0.632 175.434 174.700 0.170 0.000 1.076 226 T CA 1.288 63.518 62.100 0.217 0.000 1.135 226 T CB -0.208 68.742 68.868 0.137 0.000 0.890 226 T HN 0.692 nan 8.240 nan 0.000 0.480 227 D N -1.674 118.822 120.400 0.161 0.000 2.895 227 D HA 0.237 4.580 4.640 -0.495 0.000 0.320 227 D C 0.719 177.146 176.300 0.213 0.000 1.249 227 D CA -0.915 53.180 54.000 0.159 0.000 0.997 227 D CB 0.024 40.889 40.800 0.109 0.000 1.430 227 D HN -0.003 nan 8.370 nan 0.000 0.558 228 H N -1.065 118.031 119.070 0.044 0.000 2.423 228 H HA 0.037 4.296 4.556 -0.495 0.000 0.297 228 H C 1.669 177.012 175.328 0.025 0.000 1.075 228 H CA 1.591 57.661 56.048 0.037 0.000 1.342 228 H CB 0.214 29.998 29.762 0.037 0.000 1.395 228 H HN 0.382 nan 8.280 nan 0.000 0.530 229 I N -1.210 119.438 120.570 0.130 0.000 2.585 229 I HA -0.068 3.805 4.170 -0.495 0.000 0.254 229 I C 2.063 178.182 176.117 0.003 0.000 1.129 229 I CA 0.880 62.203 61.300 0.039 0.000 1.455 229 I CB -0.191 37.814 38.000 0.010 0.000 1.111 229 I HN -0.067 nan 8.210 nan 0.000 0.433 230 D N 1.277 121.698 120.400 0.035 0.000 2.133 230 D HA -0.295 4.048 4.640 -0.495 0.000 0.195 230 D C 2.209 178.522 176.300 0.023 0.000 0.997 230 D CA 1.764 55.783 54.000 0.031 0.000 0.840 230 D CB -0.001 40.838 40.800 0.066 0.000 0.947 230 D HN 0.432 nan 8.370 nan 0.000 0.452 231 Q N -0.699 119.122 119.800 0.035 0.000 2.050 231 Q HA -0.082 3.961 4.340 -0.495 0.000 0.202 231 Q C 1.807 177.744 176.000 -0.105 0.000 0.980 231 Q CA 1.100 56.902 55.803 -0.001 0.000 0.840 231 Q CB -0.318 28.430 28.738 0.016 0.000 0.898 231 Q HN 0.251 nan 8.270 nan 0.000 0.424 232 L N 0.566 121.725 121.223 -0.108 0.000 2.362 232 L HA -0.068 3.975 4.340 -0.495 0.000 0.219 232 L C 1.821 178.623 176.870 -0.113 0.000 1.134 232 L CA 1.555 56.311 54.840 -0.141 0.000 0.807 232 L CB -0.657 41.336 42.059 -0.111 0.000 0.927 232 L HN 0.210 nan 8.230 nan 0.000 0.447 233 K N -0.788 119.565 120.400 -0.077 0.000 2.005 233 K HA -0.045 3.978 4.320 -0.495 0.000 0.206 233 K C 2.069 178.652 176.600 -0.029 0.000 1.044 233 K CA 0.744 57.000 56.287 -0.051 0.000 0.942 233 K CB -0.184 32.294 32.500 -0.037 0.000 0.727 233 K HN 0.148 nan 8.250 nan 0.000 0.439 234 L N 1.042 122.260 121.223 -0.007 0.000 1.997 234 L HA -0.279 3.764 4.340 -0.495 0.000 0.216 234 L C 2.399 179.309 176.870 0.066 0.000 1.074 234 L CA 1.431 56.321 54.840 0.083 0.000 0.763 234 L CB -0.565 41.590 42.059 0.159 0.000 0.890 234 L HN 0.198 nan 8.230 nan 0.000 0.434 235 I N -0.462 119.905 120.570 -0.339 0.000 2.151 235 I HA -0.362 3.512 4.170 -0.495 0.000 0.243 235 I C 2.408 178.492 176.117 -0.055 0.000 1.080 235 I CA 1.528 62.498 61.300 -0.550 0.000 1.339 235 I CB -0.286 37.368 38.000 -0.577 0.000 1.039 235 I HN 0.213 nan 8.210 nan 0.000 0.409 236 L N -0.368 120.831 121.223 -0.041 0.000 2.109 236 L HA -0.151 3.892 4.340 -0.495 0.000 0.207 236 L C 2.579 179.482 176.870 0.054 0.000 1.086 236 L CA 1.143 55.993 54.840 0.017 0.000 0.760 236 L CB -0.573 41.479 42.059 -0.011 0.000 0.910 236 L HN 0.147 nan 8.230 nan 0.000 0.437 237 R N -0.329 120.202 120.500 0.052 0.000 2.241 237 R HA -0.166 3.878 4.340 -0.495 0.000 0.224 237 R C 1.898 178.236 176.300 0.064 0.000 1.101 237 R CA 0.982 57.109 56.100 0.045 0.000 0.995 237 R CB -0.105 30.210 30.300 0.026 0.000 0.870 237 R HN 0.250 nan 8.270 nan 0.000 0.463 238 L N -0.740 120.561 121.223 0.131 0.000 2.276 238 L HA 0.017 4.060 4.340 -0.495 0.000 0.194 238 L C 1.805 178.795 176.870 0.200 0.000 1.099 238 L CA 0.821 55.739 54.840 0.130 0.000 0.800 238 L CB -0.117 42.063 42.059 0.201 0.000 0.994 238 L HN -0.022 nan 8.230 nan 0.000 0.475 239 V N -1.223 118.850 119.914 0.264 0.000 3.461 239 V HA 0.501 4.325 4.120 -0.495 0.000 0.267 239 V C 0.988 177.202 176.094 0.200 0.000 1.186 239 V CA 0.286 62.773 62.300 0.312 0.000 1.154 239 V CB -1.497 30.543 31.823 0.363 0.000 0.802 239 V HN 0.757 nan 8.190 nan 0.000 0.474 240 G N 0.867 109.751 108.800 0.140 0.000 2.730 240 G HA2 -0.059 3.605 3.960 -0.495 0.000 0.686 240 G HA3 -0.059 3.605 3.960 -0.495 0.000 0.686 240 G C -0.184 174.758 174.900 0.069 0.000 1.343 240 G CA -0.186 44.970 45.100 0.092 0.000 0.826 240 G HN 1.579 nan 8.290 nan 0.000 0.582 241 T N 0.134 114.716 114.554 0.046 0.000 2.916 241 T HA 0.529 4.582 4.350 -0.495 0.000 0.303 241 T C -1.630 173.094 174.700 0.041 0.000 1.025 241 T CA -0.399 61.721 62.100 0.034 0.000 1.142 241 T CB 0.944 69.825 68.868 0.022 0.000 0.947 241 T HN 0.566 nan 8.240 nan 0.000 0.544 242 P HA 0.270 nan 4.420 nan 0.000 0.264 242 P C 0.609 177.932 177.300 0.038 0.000 1.183 242 P CA -0.023 63.103 63.100 0.043 0.000 0.763 242 P CB 0.123 31.851 31.700 0.046 0.000 0.807 243 G N 1.971 110.794 108.800 0.039 0.000 2.442 243 G HA2 0.285 3.948 3.960 -0.495 0.000 0.249 243 G HA3 0.285 3.948 3.960 -0.495 0.000 0.249 243 G C 1.260 176.180 174.900 0.033 0.000 1.263 243 G CA 0.047 45.167 45.100 0.033 0.000 0.846 243 G HN 0.577 nan 8.290 nan 0.000 0.555 244 A N 1.432 124.269 122.820 0.028 0.000 2.001 244 A HA -0.281 3.742 4.320 -0.495 0.000 0.224 244 A C 2.187 179.789 177.584 0.030 0.000 1.203 244 A CA 2.644 54.697 52.037 0.026 0.000 0.667 244 A CB -0.552 18.461 19.000 0.021 0.000 0.823 244 A HN 0.852 nan 8.150 nan 0.000 0.473 245 E N -0.340 119.878 120.200 0.031 0.000 2.086 245 E HA -0.217 3.837 4.350 -0.495 0.000 0.200 245 E C 1.727 178.354 176.600 0.045 0.000 1.012 245 E CA 2.027 58.447 56.400 0.034 0.000 0.812 245 E CB -0.454 29.264 29.700 0.031 0.000 0.743 245 E HN 0.605 nan 8.360 nan 0.000 0.453 246 L N -0.824 120.429 121.223 0.051 0.000 2.189 246 L HA 0.146 4.189 4.340 -0.495 0.000 0.199 246 L C 2.406 179.326 176.870 0.083 0.000 1.074 246 L CA 0.621 55.503 54.840 0.070 0.000 0.783 246 L CB -0.286 41.812 42.059 0.066 0.000 0.955 246 L HN 0.224 nan 8.230 nan 0.000 0.460 247 L N 0.139 121.400 121.223 0.062 0.000 2.149 247 L HA -0.416 3.628 4.340 -0.495 0.000 0.223 247 L C 2.475 179.367 176.870 0.037 0.000 1.089 247 L CA 1.998 56.867 54.840 0.048 0.000 0.800 247 L CB -0.535 41.543 42.059 0.033 0.000 0.897 247 L HN 0.299 nan 8.230 nan 0.000 0.443 248 K N -0.323 120.100 120.400 0.038 0.000 2.209 248 K HA -0.172 3.851 4.320 -0.495 0.000 0.204 248 K C 1.800 178.419 176.600 0.033 0.000 1.048 248 K CA 1.193 57.496 56.287 0.028 0.000 0.940 248 K CB -0.025 32.493 32.500 0.031 0.000 0.729 248 K HN 0.332 nan 8.250 nan 0.000 0.451 249 K N 0.461 120.903 120.400 0.069 0.000 2.444 249 K HA 0.119 4.142 4.320 -0.495 0.000 0.193 249 K C 0.028 176.659 176.600 0.050 0.000 1.024 249 K CA 0.165 56.516 56.287 0.106 0.000 1.077 249 K CB 0.260 32.878 32.500 0.197 0.000 0.833 249 K HN 0.089 nan 8.250 nan 0.000 0.517 250 I N 1.732 122.287 120.570 -0.024 0.000 2.379 250 I HA -0.032 3.842 4.170 -0.495 0.000 0.290 250 I C 0.591 176.571 176.117 -0.228 0.000 1.063 250 I CA -0.259 60.911 61.300 -0.217 0.000 1.351 250 I CB 1.204 39.125 38.000 -0.132 0.000 1.410 250 I HN -0.053 nan 8.210 nan 0.000 0.505 251 S N 5.266 120.751 115.700 -0.358 0.000 4.051 251 S HA 0.181 4.354 4.470 -0.495 0.000 0.215 251 S C -0.156 174.335 174.600 -0.180 0.000 1.289 251 S CA -0.124 57.932 58.200 -0.240 0.000 0.907 251 S CB -0.727 62.308 63.200 -0.275 0.000 1.603 251 S HN 0.639 nan 8.310 nan 0.000 0.453 252 S N 2.671 118.296 115.700 -0.125 0.000 2.584 252 S HA 0.203 4.377 4.470 -0.495 0.000 0.280 252 S C 0.056 174.619 174.600 -0.061 0.000 1.162 252 S CA -0.764 57.378 58.200 -0.096 0.000 0.951 252 S CB 1.529 64.667 63.200 -0.103 0.000 1.108 252 S HN 0.480 nan 8.310 nan 0.000 0.464 253 E N 1.513 121.681 120.200 -0.053 0.000 2.338 253 E HA -0.057 3.996 4.350 -0.495 0.000 0.197 253 E C 1.490 178.069 176.600 -0.036 0.000 1.007 253 E CA 1.287 57.664 56.400 -0.038 0.000 0.849 253 E CB 0.142 29.820 29.700 -0.037 0.000 0.774 253 E HN 0.658 nan 8.360 nan 0.000 0.506 254 S N -3.123 112.548 115.700 -0.049 0.000 2.475 254 S HA 0.331 4.504 4.470 -0.495 0.000 0.270 254 S C 1.666 176.238 174.600 -0.046 0.000 1.026 254 S CA 0.082 58.257 58.200 -0.041 0.000 1.437 254 S CB -0.175 62.996 63.200 -0.048 0.000 1.215 254 S HN 0.153 nan 8.310 nan 0.000 0.648 255 A N 2.993 125.769 122.820 -0.073 0.000 1.933 255 A HA 0.075 4.098 4.320 -0.495 0.000 0.218 255 A C 1.890 179.480 177.584 0.010 0.000 1.175 255 A CA 1.223 53.219 52.037 -0.068 0.000 0.628 255 A CB -0.770 18.161 19.000 -0.115 0.000 0.814 255 A HN 0.540 nan 8.150 nan 0.000 0.444 256 R N -0.542 119.940 120.500 -0.030 0.000 1.801 256 R HA -0.292 3.751 4.340 -0.495 0.000 0.105 256 R C 1.698 178.033 176.300 0.057 0.000 0.449 256 R CA 1.748 57.846 56.100 -0.004 0.000 1.791 256 R CB -0.501 29.786 30.300 -0.021 0.000 0.450 256 R HN 0.770 nan 8.270 nan 0.000 0.720 257 N N -1.481 117.246 118.700 0.045 0.000 2.158 257 N HA -0.447 3.997 4.740 -0.495 0.000 0.156 257 N C 1.314 176.896 175.510 0.120 0.000 0.401 257 N CA 2.606 55.697 53.050 0.068 0.000 1.448 257 N CB -1.393 37.128 38.487 0.056 0.000 1.330 257 N HN 0.558 nan 8.380 nan 0.000 0.408 258 Y N 1.021 121.309 120.300 -0.019 0.000 2.555 258 Y HA -0.290 3.963 4.550 -0.495 0.000 0.266 258 Y C 2.433 178.327 175.900 -0.010 0.000 1.367 258 Y CA 2.560 60.651 58.100 -0.015 0.000 1.104 258 Y CB -0.577 37.872 38.460 -0.019 0.000 0.861 258 Y HN 0.419 nan 8.280 nan 0.000 0.559 259 I N -0.397 120.184 120.570 0.019 0.000 2.206 259 I HA -0.259 3.614 4.170 -0.495 0.000 0.239 259 I C 2.304 178.404 176.117 -0.028 0.000 1.078 259 I CA 1.367 62.648 61.300 -0.033 0.000 1.367 259 I CB -1.614 36.387 38.000 0.002 0.000 1.078 259 I HN 0.256 nan 8.210 nan 0.000 0.413 260 Q N 0.520 120.321 119.800 0.001 0.000 2.308 260 Q HA -0.166 3.877 4.340 -0.495 0.000 0.209 260 Q C 2.239 178.237 176.000 -0.003 0.000 0.985 260 Q CA 1.770 57.575 55.803 0.003 0.000 0.881 260 Q CB -0.230 28.517 28.738 0.015 0.000 0.917 260 Q HN 0.506 nan 8.270 nan 0.000 0.443 261 S N 1.307 117.003 115.700 -0.008 0.000 2.349 261 S HA -0.113 4.060 4.470 -0.495 0.000 0.216 261 S C 0.872 175.448 174.600 -0.040 0.000 1.033 261 S CA 0.593 58.784 58.200 -0.015 0.000 1.021 261 S CB -0.552 62.634 63.200 -0.023 0.000 0.968 261 S HN 0.292 nan 8.310 nan 0.000 0.426 262 L N 3.794 124.970 121.223 -0.077 0.000 2.601 262 L HA 0.048 4.091 4.340 -0.495 0.000 0.277 262 L C 1.180 178.026 176.870 -0.041 0.000 1.219 262 L CA -0.455 54.340 54.840 -0.074 0.000 0.915 262 L CB -0.817 41.177 42.059 -0.109 0.000 1.160 262 L HN 0.387 nan 8.230 nan 0.000 0.494 263 T N 0.770 115.307 114.554 -0.029 0.000 2.752 263 T HA -0.147 3.906 4.350 -0.495 0.000 0.356 263 T C 0.117 174.811 174.700 -0.010 0.000 1.067 263 T CA -0.226 61.865 62.100 -0.015 0.000 1.124 263 T CB 0.594 69.454 68.868 -0.013 0.000 1.058 263 T HN 0.611 nan 8.240 nan 0.000 0.532 264 Q N 1.240 121.038 119.800 -0.002 0.000 2.243 264 Q HA 0.371 4.415 4.340 -0.495 0.000 0.252 264 Q C -0.484 175.520 176.000 0.008 0.000 0.909 264 Q CA -0.336 55.470 55.803 0.004 0.000 0.922 264 Q CB 1.102 29.844 28.738 0.007 0.000 1.215 264 Q HN 0.669 nan 8.270 nan 0.000 0.427 265 M N 4.423 124.032 119.600 0.014 0.000 2.393 265 M HA 0.407 4.590 4.480 -0.495 0.000 0.316 265 M C -2.314 174.004 176.300 0.029 0.000 1.087 265 M CA -2.060 53.252 55.300 0.019 0.000 0.937 265 M CB 1.660 34.273 32.600 0.022 0.000 1.668 265 M HN 0.290 nan 8.290 nan 0.000 0.438 266 P HA 0.065 nan 4.420 nan 0.000 0.267 266 P C -0.614 176.719 177.300 0.056 0.000 1.209 266 P CA -0.065 63.056 63.100 0.036 0.000 0.763 266 P CB 0.605 32.320 31.700 0.025 0.000 0.816 267 K N 5.533 125.977 120.400 0.074 0.000 2.363 267 K HA 0.128 4.152 4.320 -0.495 0.000 0.289 267 K C 0.341 177.011 176.600 0.117 0.000 1.063 267 K CA -0.018 56.339 56.287 0.115 0.000 0.967 267 K CB 0.024 32.597 32.500 0.122 0.000 0.987 267 K HN 0.516 nan 8.250 nan 0.000 0.473 268 M N 3.016 122.685 119.600 0.114 0.000 2.240 268 M HA -0.027 4.157 4.480 -0.495 0.000 0.317 268 M C 0.407 176.804 176.300 0.162 0.000 1.087 268 M CA 0.220 55.564 55.300 0.073 0.000 1.176 268 M CB 0.198 32.783 32.600 -0.025 0.000 1.439 268 M HN 0.431 nan 8.290 nan 0.000 0.452 269 N N 2.095 120.864 118.700 0.114 0.000 2.411 269 N HA 0.119 4.562 4.740 -0.495 0.000 0.259 269 N C 0.169 175.814 175.510 0.226 0.000 1.103 269 N CA 0.148 53.307 53.050 0.181 0.000 0.954 269 N CB 0.312 38.861 38.487 0.104 0.000 1.085 269 N HN 0.554 nan 8.380 nan 0.000 0.485 270 F N 1.289 121.290 119.950 0.085 0.000 2.192 270 F HA -0.280 3.950 4.527 -0.495 0.000 0.301 270 F C 2.319 178.240 175.800 0.202 0.000 1.079 270 F CA 1.069 59.191 58.000 0.205 0.000 1.303 270 F CB 0.041 39.168 39.000 0.211 0.000 1.024 270 F HN 0.581 nan 8.300 nan 0.000 0.494 271 A N 1.178 124.165 122.820 0.278 0.000 1.873 271 A HA -0.265 3.759 4.320 -0.495 0.000 0.218 271 A C 2.044 179.686 177.584 0.097 0.000 1.193 271 A CA 2.196 54.332 52.037 0.164 0.000 0.629 271 A CB -0.887 18.179 19.000 0.110 0.000 0.826 271 A HN 0.475 nan 8.150 nan 0.000 0.447 272 N N 0.226 118.951 118.700 0.042 0.000 2.171 272 N HA -0.088 4.355 4.740 -0.495 0.000 0.184 272 N C 1.606 177.046 175.510 -0.116 0.000 1.021 272 N CA 1.522 54.557 53.050 -0.024 0.000 0.854 272 N CB -0.918 37.547 38.487 -0.038 0.000 0.994 272 N HN 0.246 nan 8.380 nan 0.000 0.426 273 V N 0.386 120.173 119.914 -0.212 0.000 2.660 273 V HA -0.163 3.660 4.120 -0.495 0.000 0.257 273 V C 0.801 176.452 176.094 -0.739 0.000 1.088 273 V CA 1.482 63.450 62.300 -0.553 0.000 1.106 273 V CB -0.695 30.594 31.823 -0.889 0.000 0.686 273 V HN 0.203 nan 8.190 nan 0.000 0.481 274 F N -1.015 118.861 119.950 -0.122 0.000 2.814 274 F HA 0.415 4.645 4.527 -0.494 0.000 0.326 274 F C 0.555 176.324 175.800 -0.052 0.000 1.159 274 F CA -1.227 56.714 58.000 -0.098 0.000 1.234 274 F CB 0.183 39.128 39.000 -0.092 0.000 1.016 274 F HN -0.009 nan 8.300 nan 0.000 0.510 275 I N -0.020 120.585 120.570 0.059 0.000 2.996 275 I HA 0.282 4.155 4.170 -0.495 0.000 0.310 275 I C 1.168 177.313 176.117 0.046 0.000 1.225 275 I CA 0.574 61.899 61.300 0.041 0.000 1.442 275 I CB -0.685 37.317 38.000 0.003 0.000 1.334 275 I HN 0.409 nan 8.210 nan 0.000 0.550 276 G N 2.759 111.588 108.800 0.048 0.000 2.284 276 G HA2 -0.005 3.658 3.960 -0.495 0.000 0.216 276 G HA3 -0.005 3.658 3.960 -0.495 0.000 0.216 276 G C 0.356 175.288 174.900 0.053 0.000 1.009 276 G CA 0.045 45.170 45.100 0.043 0.000 0.625 276 G HN 1.360 nan 8.290 nan 0.000 0.501 277 A N 0.206 123.066 122.820 0.067 0.000 2.286 277 A HA 0.638 4.661 4.320 -0.495 0.000 0.286 277 A C 0.557 178.170 177.584 0.049 0.000 1.097 277 A CA 0.372 52.443 52.037 0.057 0.000 0.821 277 A CB 0.358 19.381 19.000 0.040 0.000 1.076 277 A HN 0.862 nan 8.150 nan 0.000 0.490 278 N N 0.950 119.689 118.700 0.065 0.000 2.411 278 N HA 0.060 4.503 4.740 -0.495 0.000 0.265 278 N C -1.946 173.588 175.510 0.040 0.000 1.266 278 N CA -1.391 51.709 53.050 0.083 0.000 0.889 278 N CB 0.793 39.392 38.487 0.186 0.000 1.069 278 N HN 0.166 nan 8.380 nan 0.000 0.476 279 P HA -0.049 nan 4.420 nan 0.000 0.230 279 P C 1.625 178.937 177.300 0.019 0.000 1.158 279 P CA 0.507 63.622 63.100 0.025 0.000 0.769 279 P CB 0.403 32.123 31.700 0.033 0.000 0.807 280 L N -0.388 120.870 121.223 0.059 0.000 1.955 280 L HA -0.224 3.820 4.340 -0.495 0.000 0.213 280 L C 2.414 179.256 176.870 -0.046 0.000 1.072 280 L CA 2.127 57.029 54.840 0.104 0.000 0.755 280 L CB -1.380 40.822 42.059 0.238 0.000 0.888 280 L HN 0.005 nan 8.230 nan 0.000 0.432 281 A N -0.201 122.417 122.820 -0.338 0.000 1.909 281 A HA -0.265 3.758 4.320 -0.495 0.000 0.221 281 A C 2.242 179.529 177.584 -0.495 0.000 1.223 281 A CA 2.624 54.134 52.037 -0.879 0.000 0.658 281 A CB -1.180 17.307 19.000 -0.855 0.000 0.831 281 A HN 0.304 nan 8.150 nan 0.000 0.462 282 V N 0.423 120.169 119.914 -0.280 0.000 2.332 282 V HA -0.295 3.528 4.120 -0.495 0.000 0.248 282 V C 2.307 178.327 176.094 -0.123 0.000 1.055 282 V CA 2.625 64.819 62.300 -0.177 0.000 1.038 282 V CB -0.983 30.831 31.823 -0.017 0.000 0.651 282 V HN 0.842 nan 8.190 nan 0.000 0.450 283 D N -0.389 119.957 120.400 -0.090 0.000 2.144 283 D HA -0.202 4.141 4.640 -0.495 0.000 0.199 283 D C 1.979 178.188 176.300 -0.152 0.000 0.984 283 D CA 1.177 55.142 54.000 -0.057 0.000 0.834 283 D CB -0.093 40.737 40.800 0.050 0.000 0.955 283 D HN 0.261 nan 8.370 nan 0.000 0.465 284 L N 0.482 121.526 121.223 -0.298 0.000 1.994 284 L HA -0.097 3.946 4.340 -0.495 0.000 0.208 284 L C 2.220 178.879 176.870 -0.351 0.000 1.071 284 L CA 1.571 56.096 54.840 -0.525 0.000 0.745 284 L CB -0.808 40.825 42.059 -0.710 0.000 0.892 284 L HN 0.244 nan 8.230 nan 0.000 0.431 285 L N -0.643 120.382 121.223 -0.329 0.000 2.051 285 L HA -0.282 3.761 4.340 -0.495 0.000 0.214 285 L C 2.531 179.273 176.870 -0.213 0.000 1.076 285 L CA 1.623 56.324 54.840 -0.232 0.000 0.758 285 L CB -0.989 40.900 42.059 -0.282 0.000 0.890 285 L HN 0.402 nan 8.230 nan 0.000 0.433 286 E N 0.501 120.478 120.200 -0.371 0.000 2.209 286 E HA -0.201 3.853 4.350 -0.495 0.000 0.196 286 E C 1.990 178.364 176.600 -0.377 0.000 0.993 286 E CA 1.114 57.097 56.400 -0.694 0.000 0.819 286 E CB 0.013 29.385 29.700 -0.546 0.000 0.745 286 E HN 0.635 nan 8.360 nan 0.000 0.477 287 K N -0.442 119.817 120.400 -0.234 0.000 2.276 287 K HA 0.166 4.190 4.320 -0.495 0.000 0.198 287 K C 2.204 178.750 176.600 -0.091 0.000 1.052 287 K CA 0.275 56.481 56.287 -0.134 0.000 0.984 287 K CB 0.098 32.539 32.500 -0.098 0.000 0.836 287 K HN 0.073 nan 8.250 nan 0.000 0.490 288 M N 1.049 120.579 119.600 -0.117 0.000 2.160 288 M HA -0.013 4.170 4.480 -0.495 0.000 0.264 288 M C 1.257 177.508 176.300 -0.082 0.000 1.073 288 M CA 1.338 56.588 55.300 -0.083 0.000 1.142 288 M CB -0.295 32.232 32.600 -0.122 0.000 1.358 288 M HN -0.015 nan 8.290 nan 0.000 0.422 289 L N 1.611 122.745 121.223 -0.147 0.000 2.955 289 L HA 0.179 4.223 4.340 -0.495 0.000 0.238 289 L C -0.524 176.392 176.870 0.076 0.000 1.359 289 L CA -0.608 54.085 54.840 -0.245 0.000 1.214 289 L CB -0.463 41.477 42.059 -0.198 0.000 1.600 289 L HN -0.036 nan 8.230 nan 0.000 0.442 290 V N 0.908 120.926 119.914 0.173 0.000 2.383 290 V HA 0.031 3.855 4.120 -0.495 0.000 0.275 290 V C 1.221 177.502 176.094 0.313 0.000 1.036 290 V CA -0.443 61.971 62.300 0.190 0.000 0.889 290 V CB 1.960 33.825 31.823 0.069 0.000 0.985 290 V HN 0.356 nan 8.190 nan 0.000 0.459 291 L N 3.383 124.765 121.223 0.266 0.000 2.189 291 L HA -0.068 3.975 4.340 -0.495 0.000 0.214 291 L C 1.024 177.914 176.870 0.033 0.000 1.097 291 L CA 1.632 56.561 54.840 0.149 0.000 0.764 291 L CB -0.468 41.654 42.059 0.105 0.000 0.900 291 L HN 0.790 nan 8.230 nan 0.000 0.436 292 D N -1.958 118.467 120.400 0.042 0.000 2.454 292 D HA 0.092 4.435 4.640 -0.495 0.000 0.225 292 D C 1.301 177.586 176.300 -0.024 0.000 1.081 292 D CA 0.485 54.481 54.000 -0.008 0.000 0.864 292 D CB 1.092 41.899 40.800 0.011 0.000 1.040 292 D HN 0.185 nan 8.370 nan 0.000 0.517 293 S N 2.555 118.200 115.700 -0.091 0.000 2.520 293 S HA -0.203 3.970 4.470 -0.495 0.000 0.249 293 S C 0.960 175.523 174.600 -0.062 0.000 0.983 293 S CA 0.832 58.976 58.200 -0.093 0.000 0.958 293 S CB -0.024 63.060 63.200 -0.193 0.000 0.750 293 S HN 0.395 nan 8.310 nan 0.000 0.527 294 D N 1.389 121.761 120.400 -0.047 0.000 2.183 294 D HA 0.084 4.427 4.640 -0.495 0.000 0.205 294 D C 1.740 178.036 176.300 -0.005 0.000 0.962 294 D CA 0.803 54.789 54.000 -0.023 0.000 0.849 294 D CB -0.093 40.698 40.800 -0.014 0.000 0.978 294 D HN 0.262 nan 8.370 nan 0.000 0.488 295 K N 0.446 120.847 120.400 0.002 0.000 2.444 295 K HA 0.126 4.149 4.320 -0.495 0.000 0.193 295 K C 0.372 176.981 176.600 0.014 0.000 1.024 295 K CA -0.134 56.159 56.287 0.010 0.000 1.077 295 K CB 0.161 32.668 32.500 0.011 0.000 0.833 295 K HN 0.012 nan 8.250 nan 0.000 0.517 296 R N 1.294 121.807 120.500 0.022 0.000 2.421 296 R HA 0.103 4.146 4.340 -0.495 0.000 0.305 296 R C 0.304 176.617 176.300 0.022 0.000 1.039 296 R CA -0.024 56.096 56.100 0.033 0.000 1.003 296 R CB 0.060 30.395 30.300 0.057 0.000 0.959 296 R HN 0.121 nan 8.270 nan 0.000 0.427 297 I N 3.479 124.059 120.570 0.018 0.000 2.775 297 I HA -0.092 3.782 4.170 -0.495 0.000 0.290 297 I C 0.565 176.703 176.117 0.034 0.000 1.203 297 I CA 0.549 61.864 61.300 0.024 0.000 1.433 297 I CB 0.633 38.641 38.000 0.014 0.000 1.354 297 I HN 0.737 nan 8.210 nan 0.000 0.579 298 T N 4.125 118.704 114.554 0.042 0.000 2.882 298 T HA 0.402 4.456 4.350 -0.495 0.000 0.287 298 T C 1.217 175.956 174.700 0.066 0.000 1.014 298 T CA -0.215 61.918 62.100 0.055 0.000 1.049 298 T CB 1.609 70.508 68.868 0.052 0.000 1.001 298 T HN 0.760 nan 8.240 nan 0.000 0.525 299 A N 2.350 125.227 122.820 0.095 0.000 1.873 299 A HA -0.132 3.891 4.320 -0.495 0.000 0.219 299 A C 2.692 180.296 177.584 0.034 0.000 1.269 299 A CA 2.995 55.064 52.037 0.054 0.000 0.671 299 A CB -1.733 17.317 19.000 0.083 0.000 0.842 299 A HN 1.509 nan 8.150 nan 0.000 0.460 300 A N -1.462 121.394 122.820 0.060 0.000 1.978 300 A HA -0.217 3.806 4.320 -0.495 0.000 0.220 300 A C 2.121 179.742 177.584 0.061 0.000 1.170 300 A CA 1.884 53.958 52.037 0.062 0.000 0.636 300 A CB -0.596 18.451 19.000 0.078 0.000 0.810 300 A HN 0.748 nan 8.150 nan 0.000 0.448 301 Q N -0.684 119.154 119.800 0.064 0.000 1.990 301 Q HA -0.063 3.981 4.340 -0.495 0.000 0.200 301 Q C 2.399 178.456 176.000 0.095 0.000 0.980 301 Q CA 1.374 57.221 55.803 0.074 0.000 0.832 301 Q CB -0.417 28.364 28.738 0.072 0.000 0.897 301 Q HN 0.647 nan 8.270 nan 0.000 0.427 302 A N 0.686 123.562 122.820 0.094 0.000 2.131 302 A HA -0.130 3.893 4.320 -0.495 0.000 0.220 302 A C 1.924 179.659 177.584 0.250 0.000 1.158 302 A CA 0.991 53.124 52.037 0.161 0.000 0.665 302 A CB -0.521 18.546 19.000 0.112 0.000 0.795 302 A HN 0.278 nan 8.150 nan 0.000 0.460 303 L N -1.496 119.777 121.223 0.082 0.000 2.478 303 L HA 0.011 4.055 4.340 -0.495 0.000 0.223 303 L C 2.470 179.198 176.870 -0.235 0.000 1.140 303 L CA 0.756 55.608 54.840 0.019 0.000 0.842 303 L CB -0.073 41.981 42.059 -0.008 0.000 0.953 303 L HN 0.373 nan 8.230 nan 0.000 0.452 304 A N -2.433 120.306 122.820 -0.136 0.000 2.308 304 A HA 0.011 4.035 4.320 -0.495 0.000 0.217 304 A C 0.804 178.412 177.584 0.041 0.000 1.216 304 A CA -0.165 51.765 52.037 -0.180 0.000 0.864 304 A CB -0.467 18.533 19.000 0.000 0.000 0.902 304 A HN 0.268 nan 8.150 nan 0.000 0.499 305 H N -0.220 118.898 119.070 0.080 0.000 2.629 305 H HA 0.364 4.623 4.556 -0.495 0.000 0.357 305 H C 1.456 176.833 175.328 0.081 0.000 1.121 305 H CA 0.427 56.535 56.048 0.100 0.000 1.406 305 H CB 1.437 31.286 29.762 0.145 0.000 1.456 305 H HN 0.171 nan 8.280 nan 0.000 0.579 306 A N 4.860 127.556 122.820 -0.206 0.000 1.978 306 A HA -0.268 3.756 4.320 -0.495 0.000 0.220 306 A C 2.013 179.598 177.584 0.003 0.000 1.170 306 A CA 1.411 53.397 52.037 -0.085 0.000 0.636 306 A CB -0.935 17.968 19.000 -0.162 0.000 0.810 306 A HN 0.861 nan 8.150 nan 0.000 0.448 307 Y N -0.113 120.138 120.300 -0.082 0.000 2.193 307 Y HA -0.226 4.027 4.550 -0.496 0.000 0.285 307 Y C 1.114 176.732 175.900 -0.470 0.000 1.166 307 Y CA 1.704 59.586 58.100 -0.364 0.000 1.181 307 Y CB -0.413 37.672 38.460 -0.625 0.000 0.976 307 Y HN 0.340 nan 8.280 nan 0.000 0.520 308 F N -0.972 119.087 119.950 0.182 0.000 2.663 308 F HA 0.344 4.577 4.527 -0.491 0.000 0.299 308 F C 1.921 177.746 175.800 0.042 0.000 1.143 308 F CA 0.154 58.214 58.000 0.099 0.000 1.387 308 F CB -0.788 38.318 39.000 0.177 0.000 1.019 308 F HN 0.052 nan 8.300 nan 0.000 0.523 309 A N 0.059 122.920 122.820 0.068 0.000 1.883 309 A HA -0.281 3.742 4.320 -0.495 0.000 0.217 309 A C 2.229 179.781 177.584 -0.054 0.000 1.186 309 A CA 1.678 53.736 52.037 0.035 0.000 0.624 309 A CB -0.541 18.447 19.000 -0.019 0.000 0.822 309 A HN 0.314 nan 8.150 nan 0.000 0.444 310 Q N -1.622 118.075 119.800 -0.171 0.000 2.173 310 Q HA -0.205 3.838 4.340 -0.495 0.000 0.208 310 Q C 1.478 177.174 176.000 -0.508 0.000 0.989 310 Q CA 2.367 57.920 55.803 -0.416 0.000 0.872 310 Q CB -0.414 27.887 28.738 -0.729 0.000 0.909 310 Q HN 0.887 nan 8.270 nan 0.000 0.420 311 Y N -2.854 117.343 120.300 -0.172 0.000 2.607 311 Y HA 0.153 4.407 4.550 -0.494 0.000 0.276 311 Y C 0.810 176.451 175.900 -0.432 0.000 1.117 311 Y CA -0.225 57.663 58.100 -0.354 0.000 1.273 311 Y CB -0.112 37.971 38.460 -0.629 0.000 1.282 311 Y HN 0.063 nan 8.280 nan 0.000 0.514 312 H N 1.947 120.846 119.070 -0.284 0.000 3.107 312 H HA 0.089 4.348 4.556 -0.496 0.000 0.342 312 H C -0.623 174.721 175.328 0.027 0.000 1.076 312 H CA 0.723 56.737 56.048 -0.056 0.000 1.356 312 H CB 0.328 30.153 29.762 0.106 0.000 1.281 312 H HN 0.225 nan 8.280 nan 0.000 0.604 313 D N 4.482 124.725 120.400 -0.262 0.000 2.266 313 D HA 0.086 4.429 4.640 -0.495 0.000 0.218 313 D C -2.387 173.788 176.300 -0.208 0.000 1.311 313 D CA -1.133 52.690 54.000 -0.295 0.000 0.918 313 D CB 0.792 41.555 40.800 -0.063 0.000 1.530 313 D HN 0.291 nan 8.370 nan 0.000 0.514 314 P HA -0.120 nan 4.420 nan 0.000 0.218 314 P C 0.398 177.718 177.300 0.034 0.000 1.154 314 P CA 1.240 64.326 63.100 -0.023 0.000 0.872 314 P CB 0.223 31.909 31.700 -0.023 0.000 0.790 315 D N -1.474 118.924 120.400 -0.003 0.000 2.344 315 D HA -0.019 4.325 4.640 -0.495 0.000 0.242 315 D C 0.255 176.571 176.300 0.026 0.000 1.159 315 D CA 0.605 54.615 54.000 0.016 0.000 0.859 315 D CB -0.167 40.635 40.800 0.002 0.000 0.925 315 D HN 0.215 nan 8.370 nan 0.000 0.510 316 D N 0.631 121.060 120.400 0.048 0.000 2.865 316 D HA 0.049 4.392 4.640 -0.495 0.000 0.347 316 D C -0.576 175.787 176.300 0.105 0.000 1.498 316 D CA -0.177 53.860 54.000 0.061 0.000 0.787 316 D CB 0.114 40.952 40.800 0.063 0.000 1.190 316 D HN -0.063 nan 8.370 nan 0.000 0.445 317 E N 1.598 121.870 120.200 0.120 0.000 3.568 317 E HA 0.231 4.285 4.350 -0.495 0.000 0.213 317 E C -2.341 174.344 176.600 0.143 0.000 1.197 317 E CA -1.573 54.914 56.400 0.145 0.000 1.126 317 E CB 1.274 31.095 29.700 0.202 0.000 1.285 317 E HN 0.211 nan 8.360 nan 0.000 0.418 318 P HA -0.051 nan 4.420 nan 0.000 0.269 318 P C 0.391 177.839 177.300 0.248 0.000 1.209 318 P CA -0.067 63.114 63.100 0.136 0.000 0.776 318 P CB 0.943 32.679 31.700 0.059 0.000 0.876 319 V N -0.246 119.777 119.914 0.182 0.000 3.596 319 V HA 0.772 4.595 4.120 -0.495 0.000 0.288 319 V C 0.225 176.385 176.094 0.110 0.000 1.021 319 V CA -0.857 61.523 62.300 0.134 0.000 1.020 319 V CB -0.025 31.837 31.823 0.064 0.000 1.243 319 V HN 0.738 nan 8.190 nan 0.000 0.433 320 A N -0.235 122.460 122.820 -0.208 0.000 2.350 320 A HA 0.611 4.634 4.320 -0.495 0.000 0.324 320 A C -0.368 177.147 177.584 -0.114 0.000 1.118 320 A CA -0.693 51.087 52.037 -0.429 0.000 0.783 320 A CB 0.498 18.686 19.000 -1.352 0.000 1.236 320 A HN 0.929 nan 8.150 nan 0.000 0.457 321 D N 2.350 122.739 120.400 -0.019 0.000 2.567 321 D HA 0.063 4.406 4.640 -0.495 0.000 0.228 321 D C -2.049 174.390 176.300 0.232 0.000 1.185 321 D CA 0.490 54.554 54.000 0.108 0.000 0.874 321 D CB 0.172 41.050 40.800 0.131 0.000 1.219 321 D HN 0.341 nan 8.370 nan 0.000 0.494 322 P HA 0.088 nan 4.420 nan 0.000 0.278 322 P C -1.016 176.382 177.300 0.163 0.000 1.238 322 P CA -0.367 62.825 63.100 0.154 0.000 0.794 322 P CB 0.413 32.167 31.700 0.090 0.000 0.955 323 Y N 1.913 122.151 120.300 -0.104 0.000 2.335 323 Y HA 0.325 4.230 4.550 -1.076 0.000 0.338 323 Y C -0.350 175.470 175.900 -0.134 0.000 0.977 323 Y CA -1.194 56.696 58.100 -0.351 0.000 1.114 323 Y CB 0.874 39.066 38.460 -0.447 0.000 1.182 323 Y HN 0.235 nan 8.280 nan 0.000 0.463 324 D N 5.516 125.563 120.400 -0.588 0.000 2.402 324 D HA 0.095 4.438 4.640 -0.495 0.000 0.235 324 D C -0.312 175.696 176.300 -0.486 0.000 1.226 324 D CA 0.082 53.848 54.000 -0.391 0.000 0.918 324 D CB 0.373 41.088 40.800 -0.142 0.000 1.043 324 D HN 0.774 nan 8.370 nan 0.000 0.506 325 Q N 1.465 121.041 119.800 -0.373 0.000 2.158 325 Q HA 0.164 4.207 4.340 -0.495 0.000 0.306 325 Q C 0.404 176.276 176.000 -0.213 0.000 0.878 325 Q CA -0.433 55.208 55.803 -0.269 0.000 1.136 325 Q CB 0.246 28.811 28.738 -0.289 0.000 1.253 325 Q HN 0.233 nan 8.270 nan 0.000 0.441 326 S N 0.588 116.247 115.700 -0.069 0.000 2.406 326 S HA -0.164 4.009 4.470 -0.495 0.000 0.228 326 S C 1.639 176.246 174.600 0.012 0.000 1.020 326 S CA 0.796 58.976 58.200 -0.034 0.000 0.965 326 S CB -0.865 62.345 63.200 0.016 0.000 0.798 326 S HN 0.640 nan 8.310 nan 0.000 0.488 327 F N 2.713 122.724 119.950 0.102 0.000 2.236 327 F HA -0.045 4.165 4.527 -0.528 0.000 0.302 327 F C 1.920 177.886 175.800 0.277 0.000 1.073 327 F CA 1.344 59.499 58.000 0.258 0.000 1.336 327 F CB -0.712 38.537 39.000 0.414 0.000 1.040 327 F HN 0.024 nan 8.300 nan 0.000 0.507 328 E N 0.333 120.025 120.200 -0.847 0.000 2.333 328 E HA -0.103 3.950 4.350 -0.495 0.000 0.198 328 E C 1.057 177.522 176.600 -0.224 0.000 1.007 328 E CA 0.865 56.789 56.400 -0.794 0.000 0.845 328 E CB -0.239 29.064 29.700 -0.662 0.000 0.766 328 E HN 0.385 nan 8.360 nan 0.000 0.507 329 S N 0.160 115.804 115.700 -0.093 0.000 2.449 329 S HA 0.213 4.387 4.470 -0.495 0.000 0.237 329 S C -0.471 174.153 174.600 0.040 0.000 1.214 329 S CA -0.490 57.690 58.200 -0.032 0.000 1.226 329 S CB -0.253 62.920 63.200 -0.046 0.000 0.904 329 S HN 0.230 nan 8.310 nan 0.000 0.490 330 R N -0.693 119.877 120.500 0.118 0.000 3.062 330 R HA 0.312 4.356 4.340 -0.495 0.000 0.279 330 R C -2.581 173.837 176.300 0.197 0.000 1.003 330 R CA -0.868 55.301 56.100 0.115 0.000 0.872 330 R CB 0.050 30.394 30.300 0.073 0.000 1.280 330 R HN -0.013 nan 8.270 nan 0.000 0.516 331 D N 2.190 122.639 120.400 0.081 0.000 2.472 331 D HA 0.437 4.780 4.640 -0.495 0.000 0.234 331 D C -0.371 175.894 176.300 -0.059 0.000 1.088 331 D CA -0.219 53.840 54.000 0.098 0.000 0.882 331 D CB 1.117 41.951 40.800 0.056 0.000 1.037 331 D HN 0.365 nan 8.370 nan 0.000 0.520 332 L N 0.820 121.921 121.223 -0.202 0.000 2.347 332 L HA 0.543 4.587 4.340 -0.495 0.000 0.268 332 L C -0.212 176.498 176.870 -0.266 0.000 1.019 332 L CA -1.278 53.255 54.840 -0.511 0.000 0.806 332 L CB 0.597 41.931 42.059 -1.208 0.000 1.339 332 L HN 0.019 nan 8.230 nan 0.000 0.463 333 L N 0.426 121.497 121.223 -0.253 0.000 2.357 333 L HA 0.267 4.310 4.340 -0.495 0.000 0.273 333 L C 1.103 177.959 176.870 -0.023 0.000 1.080 333 L CA 0.341 55.129 54.840 -0.086 0.000 0.803 333 L CB 0.938 42.947 42.059 -0.083 0.000 1.174 333 L HN 0.452 nan 8.230 nan 0.000 0.443 334 I N 0.954 121.591 120.570 0.113 0.000 2.178 334 I HA -0.456 3.417 4.170 -0.495 0.000 0.243 334 I C 1.541 177.691 176.117 0.055 0.000 1.019 334 I CA 1.762 63.157 61.300 0.158 0.000 1.294 334 I CB -0.090 37.978 38.000 0.115 0.000 0.996 334 I HN 0.785 nan 8.210 nan 0.000 0.415 335 D N 0.040 120.426 120.400 -0.024 0.000 2.144 335 D HA -0.172 4.172 4.640 -0.495 0.000 0.199 335 D C 2.190 178.434 176.300 -0.094 0.000 0.984 335 D CA 1.196 55.152 54.000 -0.073 0.000 0.834 335 D CB -0.121 40.636 40.800 -0.072 0.000 0.955 335 D HN 0.446 nan 8.370 nan 0.000 0.465 336 E N -0.942 119.171 120.200 -0.145 0.000 2.072 336 E HA -0.122 3.932 4.350 -0.495 0.000 0.190 336 E C 2.105 178.578 176.600 -0.212 0.000 0.982 336 E CA 0.642 56.899 56.400 -0.237 0.000 0.803 336 E CB -0.092 29.381 29.700 -0.379 0.000 0.755 336 E HN 0.441 nan 8.360 nan 0.000 0.453 337 W N 1.433 122.695 121.300 -0.064 0.000 2.379 337 W HA -0.161 4.197 4.660 -0.503 0.000 0.307 337 W C 2.441 178.967 176.519 0.013 0.000 1.200 337 W CA 0.920 58.236 57.345 -0.049 0.000 1.297 337 W CB 0.012 29.508 29.460 0.059 0.000 1.140 337 W HN 0.003 nan 8.180 nan 0.000 0.507 338 K N 0.174 120.638 120.400 0.107 0.000 2.211 338 K HA -0.144 3.880 4.320 -0.495 0.000 0.203 338 K C 2.043 178.670 176.600 0.046 0.000 1.050 338 K CA 1.801 57.902 56.287 -0.309 0.000 0.945 338 K CB -0.391 31.455 32.500 -1.089 0.000 0.732 338 K HN -0.041 nan 8.250 nan 0.000 0.451 339 S N 0.455 116.180 115.700 0.040 0.000 2.357 339 S HA 0.001 4.174 4.470 -0.495 0.000 0.221 339 S C 1.862 176.565 174.600 0.172 0.000 1.031 339 S CA 0.749 58.998 58.200 0.082 0.000 0.982 339 S CB -0.291 62.909 63.200 0.000 0.000 0.853 339 S HN 0.411 nan 8.310 nan 0.000 0.458 340 L N 1.004 122.305 121.223 0.131 0.000 2.042 340 L HA -0.131 3.912 4.340 -0.495 0.000 0.210 340 L C 2.780 179.884 176.870 0.390 0.000 1.076 340 L CA 1.706 56.642 54.840 0.161 0.000 0.749 340 L CB -1.116 40.876 42.059 -0.112 0.000 0.893 340 L HN 0.362 nan 8.230 nan 0.000 0.432 341 T N -1.246 113.625 114.554 0.528 0.000 2.622 341 T HA -0.312 3.741 4.350 -0.495 0.000 0.266 341 T C 1.678 176.580 174.700 0.336 0.000 1.047 341 T CA 1.872 64.319 62.100 0.579 0.000 1.159 341 T CB -0.561 68.779 68.868 0.786 0.000 0.863 341 T HN 0.317 nan 8.240 nan 0.000 0.422 342 Y N 2.403 122.758 120.300 0.093 0.000 2.139 342 Y HA -0.267 3.987 4.550 -0.493 0.000 0.282 342 Y C 2.083 177.896 175.900 -0.144 0.000 1.179 342 Y CA 1.737 59.583 58.100 -0.424 0.000 1.161 342 Y CB -0.572 37.535 38.460 -0.589 0.000 0.970 342 Y HN 0.184 nan 8.280 nan 0.000 0.511 343 D N -0.040 120.377 120.400 0.028 0.000 2.104 343 D HA -0.176 4.168 4.640 -0.495 0.000 0.194 343 D C 2.080 178.376 176.300 -0.006 0.000 0.994 343 D CA 1.609 55.609 54.000 0.001 0.000 0.830 343 D CB -0.224 40.636 40.800 0.100 0.000 0.959 343 D HN 0.430 nan 8.370 nan 0.000 0.452 344 E N 0.422 120.670 120.200 0.079 0.000 2.077 344 E HA -0.102 3.951 4.350 -0.495 0.000 0.193 344 E C 2.486 179.103 176.600 0.028 0.000 0.989 344 E CA 0.287 56.727 56.400 0.067 0.000 0.800 344 E CB -0.481 29.256 29.700 0.062 0.000 0.746 344 E HN 0.159 nan 8.360 nan 0.000 0.452 345 V N 1.196 121.085 119.914 -0.043 0.000 2.287 345 V HA -0.240 3.583 4.120 -0.495 0.000 0.248 345 V C 2.424 178.484 176.094 -0.057 0.000 1.053 345 V CA 1.625 63.887 62.300 -0.065 0.000 1.027 345 V CB -0.372 31.369 31.823 -0.136 0.000 0.646 345 V HN 0.149 nan 8.190 nan 0.000 0.447 346 I N 0.667 121.104 120.570 -0.221 0.000 2.928 346 I HA -0.093 3.780 4.170 -0.495 0.000 0.266 346 I C 2.174 178.269 176.117 -0.036 0.000 1.234 346 I CA 1.246 62.445 61.300 -0.168 0.000 1.483 346 I CB -0.048 37.740 38.000 -0.352 0.000 1.097 346 I HN 0.400 nan 8.210 nan 0.000 0.455 347 S N -0.394 115.305 115.700 -0.002 0.000 2.671 347 S HA 0.047 4.220 4.470 -0.495 0.000 0.220 347 S C 0.597 175.249 174.600 0.088 0.000 0.951 347 S CA -0.514 57.706 58.200 0.033 0.000 0.932 347 S CB -0.898 62.322 63.200 0.034 0.000 0.777 347 S HN 0.234 nan 8.310 nan 0.000 0.508 348 F N 2.863 122.805 119.950 -0.014 0.000 2.471 348 F HA 0.479 4.699 4.527 -0.511 0.000 0.365 348 F C -0.367 175.443 175.800 0.017 0.000 1.095 348 F CA -1.111 56.894 58.000 0.009 0.000 1.174 348 F CB 0.684 39.696 39.000 0.020 0.000 1.105 348 F HN -0.070 nan 8.300 nan 0.000 0.535 349 V N 9.037 128.492 119.914 -0.766 0.000 2.350 349 V HA 0.312 4.135 4.120 -0.495 0.000 0.276 349 V C -1.927 173.500 176.094 -1.111 0.000 1.028 349 V CA -1.688 60.174 62.300 -0.729 0.000 0.860 349 V CB 0.916 32.547 31.823 -0.320 0.000 0.990 349 V HN 0.661 nan 8.190 nan 0.000 0.453 350 P HA 0.286 nan 4.420 nan 0.000 0.272 350 P C -2.371 174.814 177.300 -0.192 0.000 1.223 350 P CA -1.079 61.747 63.100 -0.457 0.000 0.784 350 P CB -0.150 31.492 31.700 -0.096 0.000 0.923 351 P HA 0.194 nan 4.420 nan 0.000 0.273 351 P C -2.060 175.238 177.300 -0.003 0.000 1.250 351 P CA -0.862 62.233 63.100 -0.008 0.000 0.793 351 P CB -1.162 30.569 31.700 0.051 0.000 1.011 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.103 63.100 0.005 0.000 0.800 352 P CB 0.000 31.705 31.700 0.008 0.000 0.726