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 2wh0_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKNELVQKAK LAEQAERYDD MAACMKSVTE QGAELSNEER NLLSVAYKNV DATA SEQUENCE VGARRSSWRV VSSIEQKTEX AEKKQQMARE YREKIETELR DICNDVLSLL DATA SEQUENCE EKFLIPNASQ AESKVFYLKM KGDYYRYLAE VAAGDDKKGI VDQSQQAYQE DATA SEQUENCE AFEISKKEMQ PTHPIRLGLA LNFSVFYYEI LNSPEKACSL AKTAFDEAIA DATA SEQUENCE ELXXXXXXSY KDSTLIMQLL RDNLTLWT 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.290 176.300 -0.016 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 2 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 3 K N 0.094 120.485 120.400 -0.015 0.000 2.262 3 K HA 0.183 4.503 4.320 -0.000 0.000 0.200 3 K C 1.821 178.413 176.600 -0.014 0.000 1.058 3 K CA 1.185 57.462 56.287 -0.017 0.000 0.974 3 K CB -0.309 32.181 32.500 -0.016 0.000 0.910 3 K HN 0.351 nan 8.250 nan 0.000 0.484 4 N N 1.122 119.815 118.700 -0.011 0.000 2.331 4 N HA -0.084 4.656 4.740 -0.000 0.000 0.180 4 N C 2.064 177.567 175.510 -0.011 0.000 1.019 4 N CA 1.951 54.995 53.050 -0.009 0.000 0.881 4 N CB 0.027 38.510 38.487 -0.007 0.000 0.972 4 N HN 0.596 nan 8.380 nan 0.000 0.435 5 E N 1.331 121.524 120.200 -0.012 0.000 2.033 5 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 5 E C 2.250 178.840 176.600 -0.016 0.000 1.011 5 E CA 1.561 57.953 56.400 -0.013 0.000 0.815 5 E CB -1.132 28.560 29.700 -0.013 0.000 0.755 5 E HN 0.436 nan 8.360 nan 0.000 0.451 6 L N 0.151 121.364 121.223 -0.018 0.000 2.013 6 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 6 L C 2.854 179.713 176.870 -0.018 0.000 1.073 6 L CA 1.521 56.349 54.840 -0.020 0.000 0.753 6 L CB -0.437 41.608 42.059 -0.023 0.000 0.890 6 L HN 0.313 nan 8.230 nan 0.000 0.432 7 V N -0.702 119.204 119.914 -0.013 0.000 2.407 7 V HA -0.311 3.808 4.120 -0.000 0.000 0.248 7 V C 2.425 178.513 176.094 -0.010 0.000 1.055 7 V CA 1.646 63.942 62.300 -0.008 0.000 1.049 7 V CB -0.547 31.273 31.823 -0.004 0.000 0.662 7 V HN 0.499 nan 8.190 nan 0.000 0.455 8 Q N 0.366 120.159 119.800 -0.012 0.000 2.020 8 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 8 Q C 2.592 178.579 176.000 -0.020 0.000 0.982 8 Q CA 2.378 58.173 55.803 -0.014 0.000 0.838 8 Q CB -0.405 28.325 28.738 -0.013 0.000 0.899 8 Q HN 0.722 nan 8.270 nan 0.000 0.423 9 K N 0.539 120.925 120.400 -0.024 0.000 2.280 9 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 9 K C 1.896 178.471 176.600 -0.040 0.000 1.047 9 K CA 1.342 57.609 56.287 -0.032 0.000 0.942 9 K CB -0.840 31.641 32.500 -0.031 0.000 0.739 9 K HN 0.370 nan 8.250 nan 0.000 0.457 10 A N 1.867 124.668 122.820 -0.032 0.000 1.897 10 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 10 A C 2.253 179.818 177.584 -0.032 0.000 1.181 10 A CA 1.537 53.554 52.037 -0.032 0.000 0.620 10 A CB -0.121 18.872 19.000 -0.012 0.000 0.821 10 A HN 0.558 nan 8.150 nan 0.000 0.443 11 K N -0.204 120.183 120.400 -0.021 0.000 2.148 11 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 11 K C 1.845 178.423 176.600 -0.037 0.000 1.050 11 K CA 0.865 57.141 56.287 -0.018 0.000 0.942 11 K CB -0.365 32.130 32.500 -0.008 0.000 0.724 11 K HN 0.442 nan 8.250 nan 0.000 0.446 12 L N 0.957 122.154 121.223 -0.044 0.000 1.973 12 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 12 L C 2.593 179.411 176.870 -0.087 0.000 1.073 12 L CA 1.189 55.997 54.840 -0.054 0.000 0.746 12 L CB -0.582 41.450 42.059 -0.045 0.000 0.891 12 L HN 0.169 nan 8.230 nan 0.000 0.433 13 A N -0.672 122.085 122.820 -0.105 0.000 2.076 13 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 13 A C 2.119 179.539 177.584 -0.273 0.000 1.160 13 A CA 1.967 53.904 52.037 -0.166 0.000 0.653 13 A CB -0.551 18.358 19.000 -0.152 0.000 0.801 13 A HN 0.583 nan 8.150 nan 0.000 0.455 14 E N -0.276 119.802 120.200 -0.203 0.000 2.016 14 E HA -0.230 4.119 4.350 -0.000 0.000 0.190 14 E C 2.049 178.546 176.600 -0.173 0.000 0.985 14 E CA 1.214 57.481 56.400 -0.221 0.000 0.802 14 E CB -0.235 29.436 29.700 -0.048 0.000 0.762 14 E HN 0.704 nan 8.360 nan 0.000 0.448 15 Q N -0.168 119.579 119.800 -0.089 0.000 2.308 15 Q HA -0.140 4.200 4.340 -0.000 0.000 0.209 15 Q C 1.816 177.772 176.000 -0.074 0.000 0.985 15 Q CA 1.420 57.191 55.803 -0.054 0.000 0.881 15 Q CB -0.073 28.645 28.738 -0.034 0.000 0.917 15 Q HN 0.352 nan 8.270 nan 0.000 0.443 16 A N 0.371 123.119 122.820 -0.120 0.000 2.178 16 A HA -0.032 4.287 4.320 -0.000 0.000 0.211 16 A C 0.104 177.596 177.584 -0.154 0.000 1.157 16 A CA 0.204 52.173 52.037 -0.113 0.000 0.780 16 A CB 0.213 19.150 19.000 -0.106 0.000 0.828 16 A HN 0.364 nan 8.150 nan 0.000 0.476 17 E N -1.037 118.987 120.200 -0.293 0.000 2.358 17 E HA -0.175 4.174 4.350 -0.000 0.000 0.246 17 E C -0.662 175.703 176.600 -0.393 0.000 1.127 17 E CA 0.385 56.544 56.400 -0.402 0.000 0.726 17 E CB -1.493 28.196 29.700 -0.018 0.000 1.272 17 E HN 0.673 nan 8.360 nan 0.000 0.390 18 R N 0.599 120.795 120.500 -0.507 0.000 2.505 18 R HA 0.239 4.579 4.340 -0.000 0.000 0.284 18 R C 0.127 176.235 176.300 -0.320 0.000 1.324 18 R CA -0.282 55.654 56.100 -0.274 0.000 1.432 18 R CB 0.301 30.505 30.300 -0.160 0.000 1.107 18 R HN 0.147 nan 8.270 nan 0.000 0.587 19 Y N -0.225 120.054 120.300 -0.036 0.000 2.519 19 Y HA -0.075 4.474 4.550 -0.000 0.000 0.287 19 Y C 1.483 177.321 175.900 -0.104 0.000 1.128 19 Y CA 0.528 58.591 58.100 -0.063 0.000 1.282 19 Y CB 0.226 38.660 38.460 -0.043 0.000 1.027 19 Y HN 0.378 nan 8.280 nan 0.000 0.551 20 D N 0.445 120.868 120.400 0.038 0.000 2.097 20 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 20 D C 1.442 177.707 176.300 -0.058 0.000 0.989 20 D CA 1.669 55.658 54.000 -0.019 0.000 0.827 20 D CB -0.330 40.472 40.800 0.003 0.000 0.966 20 D HN 0.330 nan 8.370 nan 0.000 0.456 21 D N 0.067 120.429 120.400 -0.063 0.000 2.081 21 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 21 D C 1.974 178.222 176.300 -0.087 0.000 0.986 21 D CA 0.757 54.714 54.000 -0.073 0.000 0.837 21 D CB -0.319 40.432 40.800 -0.081 0.000 0.985 21 D HN 0.076 nan 8.370 nan 0.000 0.448 22 M N 0.442 119.980 119.600 -0.104 0.000 2.146 22 M HA -0.289 4.191 4.480 -0.000 0.000 0.256 22 M C 1.844 178.086 176.300 -0.096 0.000 1.075 22 M CA 2.021 57.270 55.300 -0.085 0.000 1.082 22 M CB -0.008 32.547 32.600 -0.076 0.000 1.355 22 M HN 0.116 nan 8.290 nan 0.000 0.402 23 A N -0.424 122.293 122.820 -0.172 0.000 1.970 23 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 23 A C 2.219 179.659 177.584 -0.240 0.000 1.170 23 A CA 1.352 53.155 52.037 -0.390 0.000 0.645 23 A CB -0.860 17.669 19.000 -0.785 0.000 0.816 23 A HN 0.659 nan 8.150 nan 0.000 0.447 24 A N -1.100 121.639 122.820 -0.134 0.000 2.014 24 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 24 A C 2.181 179.741 177.584 -0.041 0.000 1.163 24 A CA 1.465 53.467 52.037 -0.058 0.000 0.652 24 A CB -1.018 17.958 19.000 -0.041 0.000 0.808 24 A HN 0.572 nan 8.150 nan 0.000 0.449 25 C N -1.002 118.268 119.300 -0.050 0.000 2.489 25 C HA -0.050 4.410 4.460 -0.000 0.000 0.279 25 C C 2.709 177.683 174.990 -0.026 0.000 1.266 25 C CA 1.116 60.112 59.018 -0.036 0.000 1.707 25 C CB -0.837 26.881 27.740 -0.036 0.000 2.059 25 C HN 0.565 nan 8.230 nan 0.000 0.481 26 M N 0.899 120.490 119.600 -0.015 0.000 2.476 26 M HA -0.035 4.445 4.480 -0.000 0.000 0.262 26 M C 1.977 178.298 176.300 0.035 0.000 1.079 26 M CA 1.086 56.397 55.300 0.018 0.000 1.104 26 M CB -1.305 31.327 32.600 0.055 0.000 1.409 26 M HN 0.487 nan 8.290 nan 0.000 0.467 27 K N -0.013 120.415 120.400 0.046 0.000 2.076 27 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 27 K C 2.044 178.604 176.600 -0.068 0.000 1.051 27 K CA 1.216 57.532 56.287 0.048 0.000 0.949 27 K CB 0.297 32.870 32.500 0.123 0.000 0.726 27 K HN 0.113 nan 8.250 nan 0.000 0.443 28 S N 0.533 116.198 115.700 -0.057 0.000 2.345 28 S HA -0.117 4.353 4.470 -0.000 0.000 0.220 28 S C 1.938 176.469 174.600 -0.115 0.000 1.031 28 S CA 1.243 59.392 58.200 -0.085 0.000 0.996 28 S CB -0.268 62.901 63.200 -0.051 0.000 0.882 28 S HN 0.110 nan 8.310 nan 0.000 0.445 29 V N 1.991 121.856 119.914 -0.082 0.000 2.220 29 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 29 V C 2.541 178.549 176.094 -0.143 0.000 1.053 29 V CA 2.489 64.741 62.300 -0.081 0.000 1.019 29 V CB -1.664 30.134 31.823 -0.042 0.000 0.646 29 V HN 0.515 nan 8.190 nan 0.000 0.455 30 T N -0.534 113.927 114.554 -0.155 0.000 2.684 30 T HA -0.319 4.031 4.350 -0.000 0.000 0.267 30 T C 1.671 175.998 174.700 -0.622 0.000 1.032 30 T CA 2.153 64.092 62.100 -0.269 0.000 1.155 30 T CB -0.452 68.290 68.868 -0.209 0.000 0.857 30 T HN 0.631 nan 8.240 nan 0.000 0.457 31 E N 0.527 120.341 120.200 -0.643 0.000 2.418 31 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 31 E C 2.406 178.693 176.600 -0.522 0.000 1.026 31 E CA 0.410 56.243 56.400 -0.944 0.000 0.862 31 E CB -0.059 29.368 29.700 -0.455 0.000 0.799 31 E HN 0.624 nan 8.360 nan 0.000 0.518 32 Q N -0.839 118.788 119.800 -0.289 0.000 2.167 32 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 32 Q C 1.554 177.536 176.000 -0.031 0.000 0.970 32 Q CA 1.109 56.845 55.803 -0.112 0.000 0.855 32 Q CB 0.276 28.968 28.738 -0.077 0.000 0.911 32 Q HN 0.428 nan 8.270 nan 0.000 0.438 33 G N -0.120 108.658 108.800 -0.035 0.000 2.428 33 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.199 33 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.199 33 G C 0.138 175.096 174.900 0.097 0.000 1.005 33 G CA -0.245 44.942 45.100 0.145 0.000 0.671 33 G HN 0.520 nan 8.290 nan 0.000 0.485 34 A N 0.836 123.676 122.820 0.033 0.000 2.425 34 A HA 0.602 4.922 4.320 -0.000 0.000 0.249 34 A C 0.556 178.158 177.584 0.029 0.000 1.084 34 A CA 0.593 52.647 52.037 0.029 0.000 0.781 34 A CB 0.301 19.309 19.000 0.013 0.000 1.019 34 A HN 0.595 nan 8.150 nan 0.000 0.490 35 E N 0.873 121.095 120.200 0.038 0.000 2.508 35 E HA 0.069 4.419 4.350 -0.000 0.000 0.266 35 E C -0.756 175.871 176.600 0.045 0.000 1.010 35 E CA 0.259 56.688 56.400 0.049 0.000 0.955 35 E CB 0.212 29.945 29.700 0.055 0.000 0.946 35 E HN 0.539 nan 8.360 nan 0.000 0.454 36 L N 3.203 124.470 121.223 0.073 0.000 2.334 36 L HA 0.188 4.528 4.340 -0.000 0.000 0.277 36 L C 0.750 177.645 176.870 0.041 0.000 1.075 36 L CA -0.729 54.148 54.840 0.062 0.000 0.804 36 L CB 1.417 43.538 42.059 0.104 0.000 1.174 36 L HN 0.614 nan 8.230 nan 0.000 0.438 37 S N 0.329 116.037 115.700 0.013 0.000 2.617 37 S HA -0.102 4.368 4.470 -0.000 0.000 0.255 37 S C 0.938 175.513 174.600 -0.042 0.000 1.318 37 S CA 0.018 58.212 58.200 -0.009 0.000 0.978 37 S CB 0.635 63.830 63.200 -0.009 0.000 0.961 37 S HN 0.592 nan 8.310 nan 0.000 0.582 38 N N -0.175 118.488 118.700 -0.062 0.000 2.331 38 N HA -0.108 4.632 4.740 -0.000 0.000 0.180 38 N C 1.724 177.183 175.510 -0.085 0.000 1.019 38 N CA 1.300 54.283 53.050 -0.112 0.000 0.881 38 N CB -0.813 37.620 38.487 -0.091 0.000 0.972 38 N HN 0.766 nan 8.380 nan 0.000 0.435 39 E N -0.189 119.988 120.200 -0.040 0.000 2.072 39 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 39 E C 1.898 178.499 176.600 0.002 0.000 0.982 39 E CA 1.209 57.601 56.400 -0.014 0.000 0.803 39 E CB -0.122 29.574 29.700 -0.005 0.000 0.755 39 E HN 0.660 nan 8.360 nan 0.000 0.453 40 E N -0.289 119.913 120.200 0.003 0.000 2.072 40 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 40 E C 2.282 178.913 176.600 0.052 0.000 0.985 40 E CA 1.442 57.858 56.400 0.026 0.000 0.801 40 E CB -0.075 29.638 29.700 0.022 0.000 0.750 40 E HN 0.111 nan 8.360 nan 0.000 0.452 41 R N 0.583 121.093 120.500 0.016 0.000 2.096 41 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 41 R C 1.724 178.084 176.300 0.099 0.000 1.127 41 R CA 1.748 57.869 56.100 0.036 0.000 0.968 41 R CB -1.817 28.343 30.300 -0.233 0.000 0.861 41 R HN 0.186 nan 8.270 nan 0.000 0.440 42 N N 0.654 119.379 118.700 0.042 0.000 2.250 42 N HA 0.202 4.941 4.740 -0.000 0.000 0.181 42 N C 2.099 177.706 175.510 0.161 0.000 1.017 42 N CA 1.288 54.419 53.050 0.136 0.000 0.866 42 N CB -0.435 38.098 38.487 0.076 0.000 0.985 42 N HN 0.437 nan 8.380 nan 0.000 0.429 43 L N 0.150 121.443 121.223 0.116 0.000 2.083 43 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 43 L C 2.494 179.455 176.870 0.151 0.000 1.083 43 L CA 1.001 55.910 54.840 0.115 0.000 0.752 43 L CB -0.481 41.622 42.059 0.073 0.000 0.899 43 L HN 0.252 nan 8.230 nan 0.000 0.433 44 L N -0.686 120.644 121.223 0.178 0.000 2.017 44 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 44 L C 2.575 179.636 176.870 0.318 0.000 1.073 44 L CA 1.838 56.824 54.840 0.243 0.000 0.745 44 L CB -0.425 41.784 42.059 0.250 0.000 0.894 44 L HN 0.067 nan 8.230 nan 0.000 0.432 45 S N -1.361 114.537 115.700 0.329 0.000 2.383 45 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 45 S C 1.910 176.680 174.600 0.283 0.000 1.026 45 S CA 1.228 59.639 58.200 0.351 0.000 0.981 45 S CB -0.250 63.195 63.200 0.409 0.000 0.818 45 S HN 0.334 nan 8.310 nan 0.000 0.472 46 V N 1.837 121.888 119.914 0.227 0.000 2.358 46 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 46 V C 2.594 178.784 176.094 0.161 0.000 1.047 46 V CA 1.589 63.993 62.300 0.173 0.000 1.035 46 V CB -1.111 30.816 31.823 0.173 0.000 0.658 46 V HN 0.516 nan 8.190 nan 0.000 0.452 47 A N -0.978 121.955 122.820 0.188 0.000 1.858 47 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 47 A C 2.075 179.688 177.584 0.048 0.000 1.190 47 A CA 1.958 54.080 52.037 0.142 0.000 0.617 47 A CB -0.724 18.274 19.000 -0.003 0.000 0.827 47 A HN 0.549 nan 8.150 nan 0.000 0.443 48 Y N -0.153 120.234 120.300 0.146 0.000 2.365 48 Y HA -0.073 4.476 4.550 -0.000 0.000 0.293 48 Y C 2.805 178.833 175.900 0.214 0.000 1.119 48 Y CA 1.374 59.568 58.100 0.156 0.000 1.203 48 Y CB -0.209 38.313 38.460 0.104 0.000 1.026 48 Y HN 0.262 nan 8.280 nan 0.000 0.549 49 K N 0.642 121.254 120.400 0.352 0.000 2.152 49 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 49 K C 1.548 178.149 176.600 0.001 0.000 1.048 49 K CA 1.854 58.257 56.287 0.195 0.000 0.933 49 K CB -0.610 31.971 32.500 0.135 0.000 0.721 49 K HN 0.513 nan 8.250 nan 0.000 0.447 50 N N -0.378 118.265 118.700 -0.095 0.000 2.336 50 N HA -0.017 4.723 4.740 -0.000 0.000 0.177 50 N C 1.796 177.223 175.510 -0.138 0.000 1.018 50 N CA 1.352 54.225 53.050 -0.295 0.000 0.878 50 N CB -0.002 37.936 38.487 -0.915 0.000 0.997 50 N HN 0.170 nan 8.380 nan 0.000 0.433 51 V N 1.157 121.064 119.914 -0.012 0.000 2.261 51 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 51 V C 2.405 178.548 176.094 0.082 0.000 1.047 51 V CA 1.211 63.547 62.300 0.060 0.000 1.015 51 V CB -0.538 31.333 31.823 0.079 0.000 0.642 51 V HN 0.069 nan 8.190 nan 0.000 0.446 52 V N 0.853 120.852 119.914 0.141 0.000 2.358 52 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 52 V C 2.497 178.541 176.094 -0.083 0.000 1.047 52 V CA 2.328 64.676 62.300 0.080 0.000 1.035 52 V CB -0.774 31.160 31.823 0.185 0.000 0.658 52 V HN 0.583 nan 8.190 nan 0.000 0.452 53 G N -0.654 108.073 108.800 -0.123 0.000 2.469 53 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 53 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 53 G C 1.752 176.594 174.900 -0.096 0.000 1.150 53 G CA 1.087 46.087 45.100 -0.165 0.000 0.763 53 G HN 0.738 nan 8.290 nan 0.000 0.561 54 A N 0.359 123.146 122.820 -0.055 0.000 1.972 54 A HA 0.041 4.361 4.320 -0.000 0.000 0.219 54 A C 2.489 180.075 177.584 0.004 0.000 1.169 54 A CA 1.884 53.911 52.037 -0.017 0.000 0.635 54 A CB -0.272 18.731 19.000 0.005 0.000 0.810 54 A HN 0.280 nan 8.150 nan 0.000 0.446 55 R N -0.270 120.231 120.500 0.003 0.000 2.057 55 R HA 0.047 4.387 4.340 -0.000 0.000 0.229 55 R C 2.281 178.617 176.300 0.059 0.000 1.136 55 R CA 1.581 57.698 56.100 0.029 0.000 0.952 55 R CB -0.525 29.791 30.300 0.026 0.000 0.848 55 R HN 0.560 nan 8.270 nan 0.000 0.430 56 R N -0.478 120.007 120.500 -0.024 0.000 2.117 56 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 56 R C 2.406 178.762 176.300 0.093 0.000 1.143 56 R CA 1.746 57.830 56.100 -0.026 0.000 0.968 56 R CB -0.469 29.714 30.300 -0.195 0.000 0.863 56 R HN 0.138 nan 8.270 nan 0.000 0.444 57 S N -0.026 115.699 115.700 0.041 0.000 2.345 57 S HA -0.095 4.375 4.470 -0.000 0.000 0.219 57 S C 1.972 176.619 174.600 0.077 0.000 1.031 57 S CA 1.449 59.679 58.200 0.051 0.000 0.984 57 S CB -0.050 63.158 63.200 0.014 0.000 0.874 57 S HN 0.275 nan 8.310 nan 0.000 0.451 58 S N 0.237 115.976 115.700 0.065 0.000 2.370 58 S HA -0.165 4.305 4.470 -0.000 0.000 0.226 58 S C 1.274 175.900 174.600 0.044 0.000 1.033 58 S CA 1.463 59.686 58.200 0.038 0.000 1.011 58 S CB -0.602 62.599 63.200 0.002 0.000 0.852 58 S HN 0.748 nan 8.310 nan 0.000 0.457 59 W N 2.422 123.675 121.300 -0.077 0.000 2.317 59 W HA -0.219 4.441 4.660 -0.000 0.000 0.318 59 W C 2.409 178.904 176.519 -0.039 0.000 1.227 59 W CA 1.662 58.964 57.345 -0.071 0.000 1.269 59 W CB -0.326 29.100 29.460 -0.056 0.000 1.155 59 W HN 0.128 nan 8.180 nan 0.000 0.484 60 R N -0.436 120.239 120.500 0.291 0.000 2.083 60 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 60 R C 2.093 178.356 176.300 -0.061 0.000 1.137 60 R CA 2.353 58.532 56.100 0.132 0.000 0.951 60 R CB -1.239 29.179 30.300 0.197 0.000 0.851 60 R HN 0.146 nan 8.270 nan 0.000 0.434 61 V N 0.053 119.951 119.914 -0.026 0.000 2.231 61 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 61 V C 2.233 178.276 176.094 -0.084 0.000 1.054 61 V CA 2.009 64.289 62.300 -0.034 0.000 1.015 61 V CB -0.416 31.409 31.823 0.003 0.000 0.638 61 V HN 0.169 nan 8.190 nan 0.000 0.444 62 V N -0.761 119.076 119.914 -0.129 0.000 2.343 62 V HA -0.260 3.859 4.120 -0.000 0.000 0.247 62 V C 2.635 178.580 176.094 -0.248 0.000 1.051 62 V CA 2.217 64.431 62.300 -0.142 0.000 1.036 62 V CB -0.657 31.076 31.823 -0.149 0.000 0.654 62 V HN 0.585 nan 8.190 nan 0.000 0.451 63 S N 0.698 116.124 115.700 -0.456 0.000 2.369 63 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 63 S C 2.324 176.766 174.600 -0.262 0.000 1.043 63 S CA 2.420 60.297 58.200 -0.540 0.000 1.074 63 S CB -0.424 62.230 63.200 -0.910 0.000 0.962 63 S HN 0.846 nan 8.310 nan 0.000 0.433 64 S N 0.750 116.344 115.700 -0.177 0.000 2.423 64 S HA 0.042 4.512 4.470 -0.000 0.000 0.231 64 S C 1.852 176.409 174.600 -0.071 0.000 1.014 64 S CA 1.016 59.161 58.200 -0.091 0.000 0.965 64 S CB -0.687 62.482 63.200 -0.051 0.000 0.785 64 S HN 0.583 nan 8.310 nan 0.000 0.495 65 I N 1.949 122.473 120.570 -0.076 0.000 2.252 65 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 65 I C 2.958 179.045 176.117 -0.050 0.000 1.102 65 I CA 1.861 63.131 61.300 -0.049 0.000 1.385 65 I CB -0.329 37.651 38.000 -0.033 0.000 1.064 65 I HN 0.498 nan 8.210 nan 0.000 0.414 66 E N 0.797 120.951 120.200 -0.076 0.000 2.150 66 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 66 E C 2.236 178.803 176.600 -0.055 0.000 0.985 66 E CA 1.462 57.823 56.400 -0.065 0.000 0.814 66 E CB 0.113 29.758 29.700 -0.092 0.000 0.752 66 E HN 0.564 nan 8.360 nan 0.000 0.466 67 Q N 0.596 120.358 119.800 -0.065 0.000 2.123 67 Q HA 0.021 4.361 4.340 -0.000 0.000 0.196 67 Q C 2.112 178.094 176.000 -0.030 0.000 0.958 67 Q CA 1.596 57.372 55.803 -0.045 0.000 0.841 67 Q CB -1.028 27.682 28.738 -0.048 0.000 0.915 67 Q HN 0.355 nan 8.270 nan 0.000 0.455 68 K N 0.823 121.205 120.400 -0.030 0.000 2.878 68 K HA 0.260 4.579 4.320 -0.000 0.000 0.242 68 K C 0.983 177.572 176.600 -0.018 0.000 0.985 68 K CA 0.951 57.226 56.287 -0.020 0.000 1.168 68 K CB -0.934 31.555 32.500 -0.018 0.000 0.993 68 K HN 0.483 nan 8.250 nan 0.000 0.476 69 T N -0.550 113.992 114.554 -0.019 0.000 3.326 69 T HA 0.264 4.613 4.350 -0.000 0.000 0.302 69 T C 0.789 175.481 174.700 -0.013 0.000 0.908 69 T CA 0.400 62.491 62.100 -0.016 0.000 0.933 69 T CB 0.125 68.982 68.868 -0.019 0.000 1.194 69 T HN 0.831 nan 8.240 nan 0.000 0.585 73 E N 2.062 122.258 120.200 -0.006 0.000 2.033 73 E HA 0.202 4.552 4.350 -0.000 0.000 0.194 73 E C 2.065 178.663 176.600 -0.005 0.000 0.960 73 E CA 1.882 58.279 56.400 -0.004 0.000 0.842 73 E CB -0.837 28.861 29.700 -0.003 0.000 0.816 73 E HN 1.851 nan 8.360 nan 0.000 0.468 74 K N 0.556 120.953 120.400 -0.005 0.000 2.228 74 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 74 K C 2.529 179.124 176.600 -0.008 0.000 1.045 74 K CA 2.872 59.156 56.287 -0.005 0.000 0.931 74 K CB -1.575 30.921 32.500 -0.006 0.000 0.727 74 K HN 0.686 nan 8.250 nan 0.000 0.458 75 K N 0.427 120.821 120.400 -0.010 0.000 2.044 75 K HA -0.034 4.285 4.320 -0.000 0.000 0.204 75 K C 2.186 178.780 176.600 -0.010 0.000 1.049 75 K CA 1.500 57.779 56.287 -0.013 0.000 0.945 75 K CB -0.643 31.849 32.500 -0.014 0.000 0.724 75 K HN 0.718 nan 8.250 nan 0.000 0.440 76 Q N -0.246 119.549 119.800 -0.009 0.000 2.170 76 Q HA -0.266 4.073 4.340 -0.000 0.000 0.203 76 Q C 2.453 178.451 176.000 -0.003 0.000 0.976 76 Q CA 2.030 57.828 55.803 -0.009 0.000 0.858 76 Q CB -0.008 28.724 28.738 -0.010 0.000 0.907 76 Q HN 0.710 nan 8.270 nan 0.000 0.433 77 Q N 0.346 120.146 119.800 -0.000 0.000 2.084 77 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 77 Q C 1.913 177.921 176.000 0.013 0.000 0.978 77 Q CA 1.962 57.769 55.803 0.006 0.000 0.844 77 Q CB -0.240 28.501 28.738 0.005 0.000 0.898 77 Q HN 0.487 nan 8.270 nan 0.000 0.426 78 M N -0.843 118.760 119.600 0.006 0.000 2.175 78 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 78 M C 1.835 178.154 176.300 0.032 0.000 1.063 78 M CA 1.627 56.930 55.300 0.005 0.000 1.119 78 M CB -0.091 32.496 32.600 -0.022 0.000 1.377 78 M HN 0.358 nan 8.290 nan 0.000 0.415 79 A N 0.387 123.223 122.820 0.027 0.000 1.968 79 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 79 A C 2.183 179.793 177.584 0.043 0.000 1.169 79 A CA 1.384 53.451 52.037 0.049 0.000 0.638 79 A CB -0.673 18.331 19.000 0.008 0.000 0.812 79 A HN 0.590 nan 8.150 nan 0.000 0.446 80 R N 0.064 120.576 120.500 0.021 0.000 2.070 80 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 80 R C 2.097 178.422 176.300 0.042 0.000 1.138 80 R CA 1.978 58.085 56.100 0.012 0.000 0.936 80 R CB -0.332 29.975 30.300 0.012 0.000 0.839 80 R HN 0.465 nan 8.270 nan 0.000 0.429 81 E N -0.477 119.761 120.200 0.064 0.000 2.204 81 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 81 E C 1.480 178.167 176.600 0.144 0.000 0.990 81 E CA 1.249 57.700 56.400 0.085 0.000 0.821 81 E CB -0.565 29.179 29.700 0.073 0.000 0.750 81 E HN 0.514 nan 8.360 nan 0.000 0.477 82 Y N 0.908 121.202 120.300 -0.010 0.000 2.176 82 Y HA 0.080 4.630 4.550 0.000 0.000 0.291 82 Y C 2.422 178.316 175.900 -0.010 0.000 1.122 82 Y CA 1.252 59.347 58.100 -0.008 0.000 1.128 82 Y CB -0.435 38.012 38.460 -0.021 0.000 1.005 82 Y HN -0.048 nan 8.280 nan 0.000 0.509 83 R N 0.626 121.075 120.500 -0.084 0.000 2.133 83 R HA -0.235 4.105 4.340 -0.000 0.000 0.247 83 R C 1.906 178.179 176.300 -0.045 0.000 1.151 83 R CA 2.214 58.191 56.100 -0.206 0.000 0.971 83 R CB -0.174 29.972 30.300 -0.256 0.000 0.866 83 R HN 0.536 nan 8.270 nan 0.000 0.447 84 E N -0.584 119.626 120.200 0.017 0.000 2.072 84 E HA -0.162 4.187 4.350 -0.000 0.000 0.190 84 E C 2.028 178.667 176.600 0.064 0.000 0.982 84 E CA 1.126 57.570 56.400 0.072 0.000 0.803 84 E CB 0.011 29.753 29.700 0.069 0.000 0.755 84 E HN 0.075 nan 8.360 nan 0.000 0.453 85 K N 1.086 121.510 120.400 0.040 0.000 2.057 85 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 85 K C 1.983 178.589 176.600 0.010 0.000 1.049 85 K CA 1.036 57.348 56.287 0.041 0.000 0.931 85 K CB -0.673 31.877 32.500 0.084 0.000 0.714 85 K HN 0.195 nan 8.250 nan 0.000 0.440 86 I N 0.435 120.968 120.570 -0.062 0.000 2.179 86 I HA -0.189 3.980 4.170 -0.000 0.000 0.242 86 I C 2.882 179.053 176.117 0.090 0.000 1.088 86 I CA 1.964 63.247 61.300 -0.028 0.000 1.357 86 I CB -0.424 37.517 38.000 -0.099 0.000 1.051 86 I HN 0.450 nan 8.210 nan 0.000 0.409 87 E N 0.605 120.909 120.200 0.173 0.000 2.049 87 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 87 E C 2.112 178.762 176.600 0.083 0.000 1.007 87 E CA 2.280 58.787 56.400 0.177 0.000 0.809 87 E CB 0.023 29.869 29.700 0.243 0.000 0.749 87 E HN 0.409 nan 8.360 nan 0.000 0.450 88 T N 0.640 115.239 114.554 0.075 0.000 2.665 88 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 88 T C 1.591 176.320 174.700 0.049 0.000 1.035 88 T CA 1.624 63.758 62.100 0.056 0.000 1.151 88 T CB -0.312 68.588 68.868 0.053 0.000 0.862 88 T HN 0.270 nan 8.240 nan 0.000 0.438 89 E N 0.389 120.619 120.200 0.050 0.000 2.118 89 E HA -0.111 4.238 4.350 -0.000 0.000 0.195 89 E C 2.193 178.825 176.600 0.053 0.000 0.992 89 E CA 0.865 57.295 56.400 0.050 0.000 0.804 89 E CB -0.268 29.459 29.700 0.045 0.000 0.741 89 E HN 0.358 nan 8.360 nan 0.000 0.458 90 L N 0.926 122.178 121.223 0.047 0.000 2.056 90 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 90 L C 2.345 179.239 176.870 0.041 0.000 1.078 90 L CA 1.346 56.208 54.840 0.036 0.000 0.749 90 L CB -0.001 42.051 42.059 -0.012 0.000 0.901 90 L HN -0.017 nan 8.230 nan 0.000 0.433 91 R N -0.261 120.256 120.500 0.028 0.000 2.075 91 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 91 R C 1.840 178.149 176.300 0.016 0.000 1.126 91 R CA 1.543 57.655 56.100 0.020 0.000 0.963 91 R CB -0.724 29.587 30.300 0.018 0.000 0.858 91 R HN 0.429 nan 8.270 nan 0.000 0.435 92 D N 0.950 121.367 120.400 0.027 0.000 2.149 92 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 92 D C 1.925 178.240 176.300 0.026 0.000 0.990 92 D CA 1.108 55.123 54.000 0.024 0.000 0.839 92 D CB -0.233 40.590 40.800 0.038 0.000 0.948 92 D HN 0.239 nan 8.370 nan 0.000 0.460 93 I N 0.371 120.975 120.570 0.058 0.000 2.133 93 I HA -0.277 3.893 4.170 -0.000 0.000 0.238 93 I C 2.502 178.617 176.117 -0.002 0.000 1.074 93 I CA 0.766 62.120 61.300 0.090 0.000 1.342 93 I CB -0.288 37.814 38.000 0.170 0.000 1.053 93 I HN 0.054 nan 8.210 nan 0.000 0.404 94 C N 0.915 120.253 119.300 0.062 0.000 2.401 94 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 94 C C 2.672 177.561 174.990 -0.169 0.000 1.233 94 C CA 1.103 60.145 59.018 0.039 0.000 1.753 94 C CB -1.517 26.271 27.740 0.080 0.000 2.029 94 C HN 0.549 nan 8.230 nan 0.000 0.478 95 N N 0.933 119.557 118.700 -0.126 0.000 2.120 95 N HA -0.103 4.636 4.740 -0.000 0.000 0.188 95 N C 1.204 176.612 175.510 -0.170 0.000 1.024 95 N CA 1.429 54.391 53.050 -0.146 0.000 0.852 95 N CB -0.622 37.821 38.487 -0.074 0.000 1.003 95 N HN 0.511 nan 8.380 nan 0.000 0.424 96 D N 0.074 120.378 120.400 -0.160 0.000 2.144 96 D HA -0.064 4.575 4.640 -0.000 0.000 0.199 96 D C 1.998 178.095 176.300 -0.339 0.000 0.984 96 D CA 0.436 54.331 54.000 -0.175 0.000 0.834 96 D CB -0.037 40.706 40.800 -0.095 0.000 0.955 96 D HN 0.011 nan 8.370 nan 0.000 0.465 97 V N 0.414 119.998 119.914 -0.549 0.000 2.323 97 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 97 V C 2.487 178.297 176.094 -0.473 0.000 1.041 97 V CA 0.958 62.819 62.300 -0.733 0.000 1.025 97 V CB -0.371 30.740 31.823 -1.186 0.000 0.656 97 V HN 0.218 nan 8.190 nan 0.000 0.451 98 L N -0.047 120.927 121.223 -0.415 0.000 2.201 98 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 98 L C 2.614 179.362 176.870 -0.204 0.000 1.105 98 L CA 1.536 56.183 54.840 -0.321 0.000 0.775 98 L CB -0.502 41.297 42.059 -0.434 0.000 0.913 98 L HN 0.376 nan 8.230 nan 0.000 0.440 99 S N -0.049 115.545 115.700 -0.177 0.000 2.395 99 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 99 S C 1.957 176.525 174.600 -0.052 0.000 1.027 99 S CA 0.641 58.781 58.200 -0.099 0.000 0.965 99 S CB 0.015 63.174 63.200 -0.069 0.000 0.812 99 S HN 0.310 nan 8.310 nan 0.000 0.482 100 L N 0.890 122.074 121.223 -0.066 0.000 2.093 100 L HA -0.023 4.316 4.340 -0.000 0.000 0.208 100 L C 2.260 179.119 176.870 -0.019 0.000 1.085 100 L CA 0.973 55.835 54.840 0.037 0.000 0.755 100 L CB -0.496 41.517 42.059 -0.076 0.000 0.904 100 L HN 0.344 nan 8.230 nan 0.000 0.435 101 L N -0.724 120.427 121.223 -0.119 0.000 2.275 101 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 101 L C 2.564 179.367 176.870 -0.111 0.000 1.119 101 L CA 0.760 55.522 54.840 -0.131 0.000 0.790 101 L CB -0.223 41.762 42.059 -0.123 0.000 0.919 101 L HN 0.267 nan 8.230 nan 0.000 0.443 102 E N -0.442 119.697 120.200 -0.102 0.000 2.099 102 E HA -0.073 4.276 4.350 -0.000 0.000 0.191 102 E C 2.389 178.891 176.600 -0.163 0.000 0.962 102 E CA 0.569 56.905 56.400 -0.106 0.000 0.826 102 E CB 0.087 29.735 29.700 -0.087 0.000 0.788 102 E HN 0.213 nan 8.360 nan 0.000 0.461 103 K N -0.104 120.160 120.400 -0.226 0.000 2.031 103 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 103 K C 2.083 178.302 176.600 -0.636 0.000 1.049 103 K CA 1.239 57.225 56.287 -0.502 0.000 0.939 103 K CB -0.393 31.664 32.500 -0.737 0.000 0.717 103 K HN 0.161 nan 8.250 nan 0.000 0.438 104 F N -0.656 119.223 119.950 -0.119 0.000 2.532 104 F HA 0.338 4.865 4.527 -0.000 0.000 0.278 104 F C 2.044 177.723 175.800 -0.201 0.000 0.975 104 F CA -0.028 57.895 58.000 -0.129 0.000 1.292 104 F CB -0.409 38.524 39.000 -0.112 0.000 1.112 104 F HN -0.144 nan 8.300 nan 0.000 0.703 105 L N 0.699 121.854 121.223 -0.112 0.000 1.973 105 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 105 L C 3.026 179.595 176.870 -0.501 0.000 1.073 105 L CA 1.624 56.149 54.840 -0.525 0.000 0.746 105 L CB -1.219 40.340 42.059 -0.833 0.000 0.891 105 L HN 0.258 nan 8.230 nan 0.000 0.433 106 I N -0.440 119.964 120.570 -0.276 0.000 2.226 106 I HA -0.108 4.061 4.170 -0.000 0.000 0.245 106 I C 0.350 176.451 176.117 -0.027 0.000 1.100 106 I CA 1.868 63.129 61.300 -0.067 0.000 1.374 106 I CB -2.479 35.512 38.000 -0.015 0.000 1.057 106 I HN 0.189 nan 8.210 nan 0.000 0.413 107 P HA -0.160 nan 4.420 nan 0.000 0.214 107 P C 1.103 178.395 177.300 -0.013 0.000 1.163 107 P CA 1.849 64.923 63.100 -0.043 0.000 0.889 107 P CB -0.295 31.357 31.700 -0.079 0.000 0.790 108 N N -0.234 118.458 118.700 -0.013 0.000 2.381 108 N HA -0.046 4.694 4.740 -0.000 0.000 0.182 108 N C 0.685 176.231 175.510 0.061 0.000 1.025 108 N CA 0.587 53.650 53.050 0.022 0.000 0.888 108 N CB -0.998 37.505 38.487 0.027 0.000 0.965 108 N HN 0.065 nan 8.380 nan 0.000 0.438 109 A N 0.543 123.418 122.820 0.092 0.000 2.594 109 A HA 0.337 4.657 4.320 -0.000 0.000 0.291 109 A C 1.577 179.220 177.584 0.098 0.000 1.374 109 A CA 0.712 52.852 52.037 0.172 0.000 1.025 109 A CB -0.807 18.348 19.000 0.258 0.000 1.072 109 A HN 0.437 nan 8.150 nan 0.000 0.555 110 S N 1.400 117.147 115.700 0.078 0.000 2.388 110 S HA 0.342 4.812 4.470 -0.000 0.000 0.223 110 S C 1.419 176.040 174.600 0.036 0.000 1.034 110 S CA 1.343 59.570 58.200 0.046 0.000 0.963 110 S CB -0.296 62.925 63.200 0.036 0.000 0.827 110 S HN 1.311 nan 8.310 nan 0.000 0.481 111 Q N 0.096 119.919 119.800 0.038 0.000 2.312 111 Q HA 0.777 5.117 4.340 -0.000 0.000 0.236 111 Q C 1.321 177.327 176.000 0.011 0.000 0.965 111 Q CA 0.045 55.857 55.803 0.016 0.000 0.894 111 Q CB 0.183 28.924 28.738 0.005 0.000 1.225 111 Q HN 0.940 nan 8.270 nan 0.000 0.478 112 A N 0.223 123.035 122.820 -0.013 0.000 1.898 112 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 112 A C 2.191 179.748 177.584 -0.045 0.000 1.181 112 A CA 1.960 53.981 52.037 -0.027 0.000 0.620 112 A CB -0.612 18.360 19.000 -0.046 0.000 0.819 112 A HN 1.302 nan 8.150 nan 0.000 0.442 113 E N -0.243 119.910 120.200 -0.079 0.000 2.118 113 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 113 E C 2.301 178.867 176.600 -0.057 0.000 0.992 113 E CA 1.936 58.273 56.400 -0.107 0.000 0.804 113 E CB -1.632 27.996 29.700 -0.120 0.000 0.741 113 E HN 0.908 nan 8.360 nan 0.000 0.458 114 S N 1.511 117.179 115.700 -0.052 0.000 2.351 114 S HA -0.227 4.243 4.470 -0.000 0.000 0.220 114 S C 2.311 176.917 174.600 0.010 0.000 1.035 114 S CA 2.293 60.448 58.200 -0.076 0.000 1.031 114 S CB -0.806 62.439 63.200 0.076 0.000 0.928 114 S HN 0.417 nan 8.310 nan 0.000 0.433 115 K N 0.328 120.789 120.400 0.102 0.000 2.103 115 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 115 K C 2.211 178.870 176.600 0.098 0.000 1.048 115 K CA 1.238 57.610 56.287 0.142 0.000 0.930 115 K CB -1.169 31.378 32.500 0.079 0.000 0.716 115 K HN 0.463 nan 8.250 nan 0.000 0.444 116 V N -0.083 119.855 119.914 0.040 0.000 2.548 116 V HA -0.065 4.055 4.120 -0.000 0.000 0.249 116 V C 1.879 177.995 176.094 0.036 0.000 1.055 116 V CA 1.593 63.908 62.300 0.026 0.000 1.065 116 V CB -0.606 31.215 31.823 -0.005 0.000 0.681 116 V HN 0.414 nan 8.190 nan 0.000 0.462 117 F N -0.148 119.707 119.950 -0.158 0.000 2.234 117 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 117 F C 2.020 177.714 175.800 -0.176 0.000 1.087 117 F CA 1.540 59.410 58.000 -0.216 0.000 1.340 117 F CB -0.081 38.680 39.000 -0.399 0.000 1.031 117 F HN 0.202 nan 8.300 nan 0.000 0.500 118 Y N -0.520 119.903 120.300 0.204 0.000 2.490 118 Y HA 0.105 4.655 4.550 -0.000 0.000 0.285 118 Y C 2.031 177.921 175.900 -0.017 0.000 1.117 118 Y CA 0.380 58.543 58.100 0.105 0.000 1.262 118 Y CB -0.658 37.879 38.460 0.129 0.000 1.043 118 Y HN 0.033 nan 8.280 nan 0.000 0.553 119 L N -0.133 121.148 121.223 0.096 0.000 2.095 119 L HA -0.137 4.203 4.340 -0.000 0.000 0.204 119 L C 2.533 179.335 176.870 -0.114 0.000 1.080 119 L CA 1.204 56.035 54.840 -0.016 0.000 0.759 119 L CB -0.368 41.681 42.059 -0.018 0.000 0.914 119 L HN 0.059 nan 8.230 nan 0.000 0.439 120 K N 0.538 120.892 120.400 -0.076 0.000 1.987 120 K HA -0.297 4.022 4.320 -0.000 0.000 0.216 120 K C 2.255 178.772 176.600 -0.138 0.000 1.051 120 K CA 2.189 58.447 56.287 -0.049 0.000 0.942 120 K CB -0.270 32.207 32.500 -0.038 0.000 0.722 120 K HN 0.108 nan 8.250 nan 0.000 0.444 121 M N 1.127 120.635 119.600 -0.153 0.000 2.089 121 M HA -0.273 4.207 4.480 -0.000 0.000 0.257 121 M C 2.256 178.540 176.300 -0.027 0.000 1.071 121 M CA 2.002 57.267 55.300 -0.059 0.000 1.096 121 M CB -0.230 32.355 32.600 -0.024 0.000 1.330 121 M HN 0.169 nan 8.290 nan 0.000 0.403 122 K N -0.627 119.725 120.400 -0.080 0.000 2.211 122 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 122 K C 1.647 178.122 176.600 -0.209 0.000 1.047 122 K CA 1.499 57.722 56.287 -0.105 0.000 0.935 122 K CB -0.248 32.217 32.500 -0.060 0.000 0.728 122 K HN 0.564 nan 8.250 nan 0.000 0.452 123 G N 0.245 108.742 108.800 -0.505 0.000 2.492 123 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.214 123 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.214 123 G C 0.926 175.294 174.900 -0.886 0.000 1.147 123 G CA 0.219 44.667 45.100 -1.086 0.000 0.809 123 G HN 0.248 nan 8.290 nan 0.000 0.533 124 D N 0.357 120.440 120.400 -0.528 0.000 2.097 124 D HA -0.096 4.544 4.640 -0.000 0.000 0.195 124 D C 1.822 177.438 176.300 -1.139 0.000 0.989 124 D CA 0.945 54.610 54.000 -0.558 0.000 0.827 124 D CB -0.226 40.307 40.800 -0.444 0.000 0.966 124 D HN 0.412 nan 8.370 nan 0.000 0.456 125 Y N -0.985 118.889 120.300 -0.711 0.000 2.475 125 Y HA -0.058 4.491 4.550 -0.000 0.000 0.289 125 Y C 1.791 177.435 175.900 -0.427 0.000 1.121 125 Y CA 0.366 58.096 58.100 -0.616 0.000 1.257 125 Y CB -0.075 38.160 38.460 -0.376 0.000 1.026 125 Y HN -0.001 nan 8.280 nan 0.000 0.555 126 Y N -0.323 119.851 120.300 -0.210 0.000 2.457 126 Y HA -0.073 4.477 4.550 -0.000 0.000 0.292 126 Y C 2.479 178.307 175.900 -0.119 0.000 1.125 126 Y CA 0.772 58.785 58.100 -0.146 0.000 1.254 126 Y CB -0.197 38.162 38.460 -0.168 0.000 1.012 126 Y HN -0.000 nan 8.280 nan 0.000 0.555 127 R N -1.110 119.358 120.500 -0.054 0.000 2.119 127 R HA -0.144 4.196 4.340 -0.000 0.000 0.222 127 R C 1.453 177.793 176.300 0.067 0.000 1.088 127 R CA 1.231 57.361 56.100 0.051 0.000 0.984 127 R CB -0.305 30.070 30.300 0.124 0.000 0.884 127 R HN 0.203 nan 8.270 nan 0.000 0.447 128 Y N 0.893 121.150 120.300 -0.072 0.000 2.200 128 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 128 Y C 2.086 177.898 175.900 -0.146 0.000 1.137 128 Y CA 0.520 58.531 58.100 -0.147 0.000 1.163 128 Y CB -0.749 37.589 38.460 -0.203 0.000 0.988 128 Y HN 0.023 nan 8.280 nan 0.000 0.518 129 L N -0.525 120.734 121.223 0.060 0.000 2.017 129 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 129 L C 2.676 179.543 176.870 -0.004 0.000 1.073 129 L CA 1.277 56.128 54.840 0.020 0.000 0.745 129 L CB -0.881 41.217 42.059 0.065 0.000 0.894 129 L HN 0.203 nan 8.230 nan 0.000 0.432 130 A N -0.103 122.740 122.820 0.038 0.000 1.940 130 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 130 A C 2.100 179.654 177.584 -0.050 0.000 1.176 130 A CA 1.717 53.767 52.037 0.023 0.000 0.631 130 A CB -0.487 18.557 19.000 0.073 0.000 0.814 130 A HN 0.485 nan 8.150 nan 0.000 0.446 131 E N -0.577 119.561 120.200 -0.103 0.000 2.171 131 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 131 E C 1.514 177.864 176.600 -0.416 0.000 0.997 131 E CA 1.658 57.920 56.400 -0.231 0.000 0.810 131 E CB -0.242 29.277 29.700 -0.301 0.000 0.738 131 E HN 0.707 nan 8.360 nan 0.000 0.467 132 V N -2.777 116.883 119.914 -0.422 0.000 3.319 132 V HA 0.501 4.621 4.120 -0.000 0.000 0.317 132 V C 0.266 176.331 176.094 -0.049 0.000 1.411 132 V CA -0.190 61.901 62.300 -0.348 0.000 1.112 132 V CB 0.439 31.921 31.823 -0.567 0.000 1.031 132 V HN 0.057 nan 8.190 nan 0.000 0.448 133 A N 1.252 124.054 122.820 -0.031 0.000 2.316 133 A HA 0.878 5.198 4.320 -0.000 0.000 0.311 133 A C 0.412 178.021 177.584 0.041 0.000 1.339 133 A CA 0.430 52.479 52.037 0.019 0.000 0.960 133 A CB -0.073 18.941 19.000 0.022 0.000 1.152 133 A HN 1.270 nan 8.150 nan 0.000 0.547 134 A N 2.437 125.294 122.820 0.061 0.000 2.337 134 A HA 0.934 5.253 4.320 -0.000 0.000 0.331 134 A C 0.850 178.462 177.584 0.046 0.000 1.137 134 A CA 0.259 52.334 52.037 0.064 0.000 0.807 134 A CB 0.613 19.668 19.000 0.090 0.000 1.250 134 A HN 2.756 nan 8.150 nan 0.000 0.468 135 G N -0.138 108.684 108.800 0.037 0.000 2.542 135 G HA2 0.136 4.096 3.960 -0.000 0.000 0.235 135 G HA3 0.136 4.096 3.960 -0.000 0.000 0.235 135 G C 0.767 175.679 174.900 0.020 0.000 1.286 135 G CA 0.850 45.966 45.100 0.027 0.000 0.904 135 G HN 1.735 nan 8.290 nan 0.000 0.577 136 D N -0.593 119.818 120.400 0.017 0.000 2.271 136 D HA 0.122 4.762 4.640 -0.000 0.000 0.207 136 D C 2.407 178.714 176.300 0.013 0.000 0.983 136 D CA 3.163 57.170 54.000 0.012 0.000 0.878 136 D CB -1.305 39.501 40.800 0.011 0.000 0.920 136 D HN 1.500 nan 8.370 nan 0.000 0.479 137 D N 0.186 120.597 120.400 0.019 0.000 2.084 137 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 137 D C 2.054 178.365 176.300 0.019 0.000 0.990 137 D CA 1.808 55.822 54.000 0.022 0.000 0.826 137 D CB -0.704 40.115 40.800 0.031 0.000 0.971 137 D HN 0.592 nan 8.370 nan 0.000 0.453 138 K N 0.405 120.816 120.400 0.019 0.000 2.113 138 K HA -0.211 4.108 4.320 -0.000 0.000 0.208 138 K C 2.698 179.304 176.600 0.010 0.000 1.047 138 K CA 2.353 58.650 56.287 0.017 0.000 0.928 138 K CB -0.331 32.177 32.500 0.013 0.000 0.716 138 K HN 0.419 nan 8.250 nan 0.000 0.446 139 K N 0.357 120.759 120.400 0.004 0.000 1.977 139 K HA -0.140 4.180 4.320 -0.000 0.000 0.218 139 K C 2.310 178.903 176.600 -0.011 0.000 1.051 139 K CA 2.097 58.383 56.287 -0.001 0.000 0.953 139 K CB -2.051 30.447 32.500 -0.003 0.000 0.727 139 K HN 0.528 nan 8.250 nan 0.000 0.445 140 G N 0.493 109.278 108.800 -0.025 0.000 2.443 140 G HA2 0.112 4.072 3.960 -0.000 0.000 0.219 140 G HA3 0.112 4.072 3.960 -0.000 0.000 0.219 140 G C 1.877 176.714 174.900 -0.105 0.000 1.131 140 G CA 2.015 47.079 45.100 -0.060 0.000 0.775 140 G HN 0.954 nan 8.290 nan 0.000 0.547 141 I N 0.444 120.978 120.570 -0.060 0.000 2.202 141 I HA 0.008 4.177 4.170 -0.000 0.000 0.242 141 I C 2.920 179.003 176.117 -0.056 0.000 1.091 141 I CA 1.913 63.179 61.300 -0.056 0.000 1.368 141 I CB -1.202 36.829 38.000 0.051 0.000 1.058 141 I HN 0.140 nan 8.210 nan 0.000 0.410 142 V N 0.618 120.549 119.914 0.028 0.000 2.343 142 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 142 V C 2.460 178.602 176.094 0.079 0.000 1.051 142 V CA 2.398 64.786 62.300 0.147 0.000 1.036 142 V CB -1.027 30.886 31.823 0.150 0.000 0.654 142 V HN 0.695 nan 8.190 nan 0.000 0.451 143 D N -0.137 120.256 120.400 -0.013 0.000 2.116 143 D HA -0.209 4.430 4.640 -0.000 0.000 0.193 143 D C 2.404 178.593 176.300 -0.184 0.000 0.998 143 D CA 1.601 55.560 54.000 -0.067 0.000 0.836 143 D CB -0.204 40.552 40.800 -0.073 0.000 0.951 143 D HN 0.556 nan 8.370 nan 0.000 0.449 144 Q N -0.016 119.590 119.800 -0.322 0.000 2.084 144 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 144 Q C 2.241 177.970 176.000 -0.452 0.000 0.978 144 Q CA 1.341 56.832 55.803 -0.520 0.000 0.844 144 Q CB -0.207 27.869 28.738 -1.104 0.000 0.898 144 Q HN 0.112 nan 8.270 nan 0.000 0.426 145 S N 0.752 116.236 115.700 -0.361 0.000 2.351 145 S HA -0.287 4.182 4.470 -0.000 0.000 0.220 145 S C 2.037 176.293 174.600 -0.574 0.000 1.035 145 S CA 1.785 59.766 58.200 -0.365 0.000 1.031 145 S CB -0.183 62.953 63.200 -0.108 0.000 0.928 145 S HN 0.419 nan 8.310 nan 0.000 0.433 146 Q N 0.377 119.873 119.800 -0.506 0.000 2.124 146 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 146 Q C 2.380 178.171 176.000 -0.347 0.000 0.977 146 Q CA 2.063 57.531 55.803 -0.559 0.000 0.850 146 Q CB -0.443 28.139 28.738 -0.260 0.000 0.901 146 Q HN 0.735 nan 8.270 nan 0.000 0.429 147 Q N -0.627 119.016 119.800 -0.262 0.000 2.124 147 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 147 Q C 1.844 177.713 176.000 -0.218 0.000 0.977 147 Q CA 1.480 57.169 55.803 -0.190 0.000 0.850 147 Q CB -0.610 28.028 28.738 -0.167 0.000 0.901 147 Q HN 0.628 nan 8.270 nan 0.000 0.429 148 A N -1.020 121.614 122.820 -0.309 0.000 1.935 148 A HA 0.088 4.408 4.320 -0.000 0.000 0.214 148 A C 2.001 179.378 177.584 -0.345 0.000 1.178 148 A CA 1.086 52.948 52.037 -0.293 0.000 0.640 148 A CB -0.723 18.093 19.000 -0.307 0.000 0.825 148 A HN 0.653 nan 8.150 nan 0.000 0.447 149 Y N -0.014 119.955 120.300 -0.551 0.000 2.128 149 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 149 Y C 2.726 178.116 175.900 -0.849 0.000 1.154 149 Y CA 1.787 59.348 58.100 -0.899 0.000 1.149 149 Y CB -0.833 36.610 38.460 -1.695 0.000 0.976 149 Y HN 0.400 nan 8.280 nan 0.000 0.505 150 Q N 0.395 119.875 119.800 -0.533 0.000 2.020 150 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 150 Q C 2.458 178.496 176.000 0.064 0.000 0.982 150 Q CA 2.576 58.328 55.803 -0.085 0.000 0.838 150 Q CB -0.550 28.223 28.738 0.058 0.000 0.899 150 Q HN 0.533 nan 8.270 nan 0.000 0.423 151 E N 0.033 120.221 120.200 -0.020 0.000 2.058 151 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 151 E C 2.023 178.634 176.600 0.018 0.000 0.997 151 E CA 1.881 58.283 56.400 0.005 0.000 0.801 151 E CB -1.356 28.325 29.700 -0.032 0.000 0.746 151 E HN 0.614 nan 8.360 nan 0.000 0.450 152 A N -0.388 122.428 122.820 -0.008 0.000 1.908 152 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 152 A C 2.225 179.852 177.584 0.073 0.000 1.181 152 A CA 1.726 53.774 52.037 0.018 0.000 0.627 152 A CB -0.625 18.378 19.000 0.005 0.000 0.818 152 A HN 0.647 nan 8.150 nan 0.000 0.445 153 F N 0.844 120.779 119.950 -0.025 0.000 2.216 153 F HA -0.114 4.412 4.527 -0.000 0.000 0.300 153 F C 2.096 177.940 175.800 0.072 0.000 1.085 153 F CA 2.072 60.113 58.000 0.068 0.000 1.326 153 F CB -0.128 38.989 39.000 0.196 0.000 1.027 153 F HN 0.376 nan 8.300 nan 0.000 0.497 154 E N 0.290 120.525 120.200 0.057 0.000 2.076 154 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 154 E C 2.367 178.920 176.600 -0.078 0.000 0.979 154 E CA 1.234 57.620 56.400 -0.023 0.000 0.807 154 E CB -0.134 29.614 29.700 0.081 0.000 0.761 154 E HN 0.418 nan 8.360 nan 0.000 0.454 155 I N 1.619 122.162 120.570 -0.045 0.000 2.091 155 I HA -0.350 3.820 4.170 -0.000 0.000 0.239 155 I C 2.704 178.764 176.117 -0.095 0.000 1.061 155 I CA 1.659 62.927 61.300 -0.053 0.000 1.317 155 I CB -0.603 37.378 38.000 -0.032 0.000 1.031 155 I HN 0.170 nan 8.210 nan 0.000 0.401 156 S N 1.343 116.972 115.700 -0.117 0.000 2.374 156 S HA -0.292 4.178 4.470 -0.000 0.000 0.227 156 S C 2.344 176.831 174.600 -0.188 0.000 1.037 156 S CA 1.902 60.014 58.200 -0.146 0.000 1.024 156 S CB -0.970 62.156 63.200 -0.123 0.000 0.861 156 S HN 0.471 nan 8.310 nan 0.000 0.456 157 K N 1.085 121.309 120.400 -0.293 0.000 2.103 157 K HA 0.069 4.389 4.320 -0.000 0.000 0.207 157 K C 2.214 178.723 176.600 -0.151 0.000 1.048 157 K CA 1.966 58.077 56.287 -0.294 0.000 0.930 157 K CB -1.609 30.645 32.500 -0.410 0.000 0.716 157 K HN 0.868 nan 8.250 nan 0.000 0.444 158 K N 0.765 121.095 120.400 -0.116 0.000 2.514 158 K HA 0.311 4.631 4.320 -0.000 0.000 0.207 158 K C 1.170 177.734 176.600 -0.059 0.000 1.035 158 K CA 0.380 56.625 56.287 -0.070 0.000 1.113 158 K CB 0.196 32.666 32.500 -0.050 0.000 0.846 158 K HN 0.474 nan 8.250 nan 0.000 0.491 159 E N -1.295 118.861 120.200 -0.073 0.000 3.001 159 E HA 0.281 4.631 4.350 -0.000 0.000 0.211 159 E C 0.061 176.616 176.600 -0.076 0.000 1.026 159 E CA 0.359 56.718 56.400 -0.068 0.000 1.614 159 E CB 0.331 29.986 29.700 -0.074 0.000 1.672 159 E HN 0.553 nan 8.360 nan 0.000 0.869 160 M N 0.878 120.418 119.600 -0.100 0.000 2.649 160 M HA 0.434 4.914 4.480 -0.000 0.000 0.294 160 M C 0.498 176.775 176.300 -0.038 0.000 1.206 160 M CA -0.328 54.911 55.300 -0.101 0.000 0.928 160 M CB 1.024 33.495 32.600 -0.214 0.000 1.571 160 M HN -0.085 nan 8.290 nan 0.000 0.501 161 Q N 0.260 120.073 119.800 0.021 0.000 2.230 161 Q HA 0.338 4.678 4.340 -0.000 0.000 0.248 161 Q C -2.467 173.559 176.000 0.044 0.000 0.915 161 Q CA -1.880 53.942 55.803 0.032 0.000 0.900 161 Q CB -0.482 28.284 28.738 0.047 0.000 1.229 161 Q HN 0.492 nan 8.270 nan 0.000 0.439 162 P HA -0.192 nan 4.420 nan 0.000 0.218 162 P C 0.861 178.176 177.300 0.027 0.000 1.147 162 P CA 2.127 65.239 63.100 0.020 0.000 0.827 162 P CB 0.359 32.062 31.700 0.005 0.000 0.778 163 T N -3.618 110.953 114.554 0.027 0.000 3.054 163 T HA -0.056 4.294 4.350 -0.000 0.000 0.259 163 T C 0.809 175.530 174.700 0.034 0.000 1.092 163 T CA 0.008 62.112 62.100 0.007 0.000 1.121 163 T CB -0.685 68.173 68.868 -0.016 0.000 0.912 163 T HN 0.213 nan 8.240 nan 0.000 0.489 164 H N 2.963 122.030 119.070 -0.006 0.000 3.125 164 H HA -0.007 4.548 4.556 -0.000 0.000 0.310 164 H C -1.794 173.547 175.328 0.021 0.000 0.980 164 H CA -1.256 54.796 56.048 0.006 0.000 1.422 164 H CB 1.187 30.953 29.762 0.007 0.000 1.432 164 H HN -0.012 nan 8.280 nan 0.000 0.577 165 P HA -0.193 nan 4.420 nan 0.000 0.216 165 P C 1.617 179.023 177.300 0.177 0.000 1.154 165 P CA 1.462 64.562 63.100 -0.001 0.000 0.865 165 P CB 0.179 31.826 31.700 -0.088 0.000 0.789 166 I N -1.374 119.451 120.570 0.425 0.000 2.315 166 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 166 I C 2.736 178.996 176.117 0.239 0.000 1.117 166 I CA 1.109 62.634 61.300 0.375 0.000 1.404 166 I CB -0.378 37.864 38.000 0.403 0.000 1.071 166 I HN -0.151 nan 8.210 nan 0.000 0.419 167 R N 1.415 122.062 120.500 0.245 0.000 2.073 167 R HA -0.140 4.199 4.340 -0.000 0.000 0.234 167 R C 2.340 178.727 176.300 0.146 0.000 1.134 167 R CA 1.427 57.602 56.100 0.127 0.000 0.952 167 R CB -0.222 30.128 30.300 0.083 0.000 0.850 167 R HN 0.268 nan 8.270 nan 0.000 0.433 168 L N -0.304 121.006 121.223 0.145 0.000 2.012 168 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 168 L C 2.573 179.522 176.870 0.132 0.000 1.073 168 L CA 1.548 56.463 54.840 0.125 0.000 0.748 168 L CB -0.743 41.367 42.059 0.086 0.000 0.891 168 L HN 0.490 nan 8.230 nan 0.000 0.431 169 G N -0.188 108.688 108.800 0.127 0.000 2.443 169 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 169 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 169 G C 1.609 176.577 174.900 0.112 0.000 1.131 169 G CA 0.693 45.859 45.100 0.111 0.000 0.775 169 G HN 0.269 nan 8.290 nan 0.000 0.547 170 L N 0.867 122.170 121.223 0.134 0.000 2.072 170 L HA 0.277 4.616 4.340 -0.000 0.000 0.205 170 L C 3.061 180.049 176.870 0.197 0.000 1.079 170 L CA 1.968 56.899 54.840 0.151 0.000 0.752 170 L CB -0.451 41.715 42.059 0.180 0.000 0.906 170 L HN 0.182 nan 8.230 nan 0.000 0.436 171 A N -0.125 122.849 122.820 0.256 0.000 1.892 171 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 171 A C 2.253 179.955 177.584 0.196 0.000 1.188 171 A CA 2.158 54.368 52.037 0.288 0.000 0.631 171 A CB -1.181 17.983 19.000 0.274 0.000 0.822 171 A HN 0.519 nan 8.150 nan 0.000 0.447 172 L N 0.112 121.427 121.223 0.153 0.000 2.042 172 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 172 L C 1.635 178.578 176.870 0.122 0.000 1.076 172 L CA 2.548 57.464 54.840 0.127 0.000 0.749 172 L CB -0.768 41.350 42.059 0.099 0.000 0.893 172 L HN 0.357 nan 8.230 nan 0.000 0.432 173 N N -1.684 117.059 118.700 0.072 0.000 2.395 173 N HA -0.093 4.646 4.740 -0.000 0.000 0.175 173 N C 1.517 176.910 175.510 -0.196 0.000 1.029 173 N CA 0.642 53.693 53.050 0.000 0.000 0.897 173 N CB -0.293 38.206 38.487 0.021 0.000 0.991 173 N HN 0.318 nan 8.380 nan 0.000 0.441 174 F N 1.650 121.311 119.950 -0.483 0.000 2.259 174 F HA 0.014 4.540 4.527 -0.000 0.000 0.298 174 F C 2.314 178.066 175.800 -0.080 0.000 1.088 174 F CA 0.810 58.429 58.000 -0.635 0.000 1.358 174 F CB -0.729 38.013 39.000 -0.430 0.000 1.040 174 F HN 0.032 nan 8.300 nan 0.000 0.505 175 S N -0.852 114.944 115.700 0.159 0.000 2.436 175 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 175 S C 2.064 176.828 174.600 0.274 0.000 1.014 175 S CA 1.067 59.407 58.200 0.232 0.000 0.950 175 S CB -0.936 62.418 63.200 0.257 0.000 0.784 175 S HN 0.093 nan 8.310 nan 0.000 0.504 176 V N 1.319 121.391 119.914 0.263 0.000 2.515 176 V HA -0.033 4.087 4.120 -0.000 0.000 0.250 176 V C 2.037 178.242 176.094 0.185 0.000 1.058 176 V CA 1.791 64.239 62.300 0.247 0.000 1.064 176 V CB -1.035 30.927 31.823 0.231 0.000 0.675 176 V HN 0.617 nan 8.190 nan 0.000 0.461 177 F N 0.189 120.149 119.950 0.016 0.000 2.102 177 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 177 F C 2.239 178.001 175.800 -0.064 0.000 1.105 177 F CA 1.786 59.779 58.000 -0.011 0.000 1.239 177 F CB -0.441 38.547 39.000 -0.019 0.000 0.991 177 F HN 0.147 nan 8.300 nan 0.000 0.474 178 Y N -0.745 119.566 120.300 0.018 0.000 2.070 178 Y HA -0.287 4.263 4.550 -0.000 0.000 0.280 178 Y C 2.486 178.225 175.900 -0.269 0.000 1.148 178 Y CA 2.401 60.393 58.100 -0.179 0.000 1.125 178 Y CB -1.461 36.916 38.460 -0.137 0.000 0.975 178 Y HN 0.266 nan 8.280 nan 0.000 0.492 179 Y N 0.421 120.590 120.300 -0.219 0.000 2.200 179 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 179 Y C 2.123 177.832 175.900 -0.319 0.000 1.137 179 Y CA 1.975 59.818 58.100 -0.428 0.000 1.163 179 Y CB -0.120 37.789 38.460 -0.918 0.000 0.988 179 Y HN 0.195 nan 8.280 nan 0.000 0.518 180 E N -1.264 118.934 120.200 -0.004 0.000 2.201 180 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 180 E C 1.811 178.332 176.600 -0.132 0.000 0.957 180 E CA 0.438 56.837 56.400 -0.001 0.000 0.858 180 E CB 0.276 30.032 29.700 0.094 0.000 0.816 180 E HN 0.329 nan 8.360 nan 0.000 0.475 181 I N 0.712 121.114 120.570 -0.280 0.000 2.512 181 I HA -0.077 4.093 4.170 -0.000 0.000 0.247 181 I C 2.250 178.093 176.117 -0.457 0.000 1.094 181 I CA 0.908 61.972 61.300 -0.393 0.000 1.427 181 I CB -0.706 36.955 38.000 -0.566 0.000 1.149 181 I HN 0.118 nan 8.210 nan 0.000 0.438 182 L N 0.112 120.957 121.223 -0.631 0.000 2.270 182 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 182 L C 0.122 176.848 176.870 -0.240 0.000 1.104 182 L CA 0.464 55.074 54.840 -0.384 0.000 0.804 182 L CB -0.321 41.548 42.059 -0.318 0.000 0.937 182 L HN 0.356 nan 8.230 nan 0.000 0.450 183 N N 0.098 118.633 118.700 -0.276 0.000 2.780 183 N HA -0.144 4.596 4.740 -0.000 0.000 0.247 183 N C -0.687 174.648 175.510 -0.291 0.000 1.076 183 N CA 0.695 53.555 53.050 -0.316 0.000 0.688 183 N CB -1.008 37.327 38.487 -0.253 0.000 0.957 183 N HN 0.084 nan 8.380 nan 0.000 0.551 184 S N 0.062 115.616 115.700 -0.243 0.000 2.328 184 S HA 0.277 4.747 4.470 -0.000 0.000 0.204 184 S C -1.388 173.057 174.600 -0.258 0.000 1.475 184 S CA -0.967 57.114 58.200 -0.198 0.000 1.148 184 S CB 1.711 64.863 63.200 -0.081 0.000 1.077 184 S HN 0.186 nan 8.310 nan 0.000 0.479 185 P HA -0.157 nan 4.420 nan 0.000 0.216 185 P C 1.154 178.395 177.300 -0.099 0.000 1.153 185 P CA 1.227 64.161 63.100 -0.277 0.000 0.848 185 P CB 0.280 31.789 31.700 -0.319 0.000 0.787 186 E N 0.373 120.505 120.200 -0.114 0.000 2.051 186 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 186 E C 2.175 178.703 176.600 -0.120 0.000 0.991 186 E CA 1.260 57.613 56.400 -0.080 0.000 0.799 186 E CB -0.667 28.981 29.700 -0.087 0.000 0.748 186 E HN 0.181 nan 8.360 nan 0.000 0.449 187 K N 0.949 121.218 120.400 -0.218 0.000 2.001 187 K HA -0.032 4.287 4.320 -0.000 0.000 0.208 187 K C 2.281 178.667 176.600 -0.357 0.000 1.048 187 K CA 1.104 57.158 56.287 -0.387 0.000 0.932 187 K CB -0.741 31.357 32.500 -0.671 0.000 0.715 187 K HN 0.269 nan 8.250 nan 0.000 0.437 188 A N -0.202 122.477 122.820 -0.235 0.000 1.986 188 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 188 A C 2.544 180.221 177.584 0.155 0.000 1.171 188 A CA 2.087 54.104 52.037 -0.034 0.000 0.640 188 A CB -1.245 17.694 19.000 -0.102 0.000 0.811 188 A HN 0.675 nan 8.150 nan 0.000 0.451 189 C N -0.413 118.972 119.300 0.143 0.000 2.495 189 C HA 0.037 4.497 4.460 -0.000 0.000 0.275 189 C C 3.271 178.318 174.990 0.095 0.000 1.392 189 C CA 0.940 60.098 59.018 0.233 0.000 1.766 189 C CB -0.979 26.898 27.740 0.228 0.000 1.933 189 C HN 0.818 nan 8.230 nan 0.000 0.519 190 S N 0.399 116.101 115.700 0.003 0.000 2.406 190 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 190 S C 1.789 176.383 174.600 -0.009 0.000 1.030 190 S CA 0.725 58.914 58.200 -0.019 0.000 0.958 190 S CB -0.669 62.487 63.200 -0.073 0.000 0.811 190 S HN 0.620 nan 8.310 nan 0.000 0.489 191 L N 1.293 122.479 121.223 -0.061 0.000 2.017 191 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 191 L C 2.862 179.783 176.870 0.086 0.000 1.073 191 L CA 1.475 56.292 54.840 -0.037 0.000 0.745 191 L CB -0.776 41.178 42.059 -0.174 0.000 0.894 191 L HN 0.452 nan 8.230 nan 0.000 0.432 192 A N -0.170 122.719 122.820 0.115 0.000 1.845 192 A HA -0.278 4.042 4.320 -0.000 0.000 0.215 192 A C 2.356 180.016 177.584 0.127 0.000 1.195 192 A CA 1.987 54.107 52.037 0.138 0.000 0.616 192 A CB -0.635 18.452 19.000 0.145 0.000 0.832 192 A HN 0.412 nan 8.150 nan 0.000 0.443 193 K N -1.065 119.389 120.400 0.089 0.000 2.074 193 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 193 K C 2.053 178.735 176.600 0.137 0.000 1.048 193 K CA 1.974 58.305 56.287 0.074 0.000 0.926 193 K CB -0.312 32.209 32.500 0.035 0.000 0.713 193 K HN 0.495 nan 8.250 nan 0.000 0.444 194 T N 0.463 115.091 114.554 0.123 0.000 2.777 194 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 194 T C 1.795 176.589 174.700 0.156 0.000 1.040 194 T CA 1.160 63.338 62.100 0.130 0.000 1.141 194 T CB -0.257 68.682 68.868 0.119 0.000 0.868 194 T HN 0.405 nan 8.240 nan 0.000 0.444 195 A N 1.119 124.046 122.820 0.179 0.000 1.892 195 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 195 A C 2.012 179.689 177.584 0.155 0.000 1.188 195 A CA 1.630 53.770 52.037 0.171 0.000 0.631 195 A CB -1.101 18.014 19.000 0.191 0.000 0.822 195 A HN 0.497 nan 8.150 nan 0.000 0.447 196 F N 1.110 121.086 119.950 0.045 0.000 2.026 196 F HA -0.240 4.287 4.527 -0.000 0.000 0.296 196 F C 1.992 177.806 175.800 0.023 0.000 1.133 196 F CA 2.354 60.369 58.000 0.024 0.000 1.188 196 F CB -0.258 38.746 39.000 0.007 0.000 0.968 196 F HN 0.250 nan 8.300 nan 0.000 0.476 197 D N 0.267 120.878 120.400 0.352 0.000 2.158 197 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 197 D C 2.054 178.398 176.300 0.074 0.000 0.995 197 D CA 1.844 55.974 54.000 0.218 0.000 0.846 197 D CB -0.451 40.453 40.800 0.174 0.000 0.941 197 D HN 0.545 nan 8.370 nan 0.000 0.456 198 E N -0.268 119.968 120.200 0.059 0.000 2.299 198 E HA 0.094 4.443 4.350 -0.000 0.000 0.193 198 E C 1.783 178.374 176.600 -0.015 0.000 0.998 198 E CA 0.573 56.989 56.400 0.027 0.000 0.851 198 E CB 0.173 29.899 29.700 0.043 0.000 0.795 198 E HN 0.192 nan 8.360 nan 0.000 0.492 199 A N 0.444 123.230 122.820 -0.057 0.000 2.147 199 A HA 0.039 4.359 4.320 -0.000 0.000 0.211 199 A C 1.907 179.391 177.584 -0.167 0.000 1.160 199 A CA 0.133 52.110 52.037 -0.101 0.000 0.781 199 A CB 0.054 18.986 19.000 -0.113 0.000 0.842 199 A HN 0.112 nan 8.150 nan 0.000 0.475 200 I N -0.544 119.898 120.570 -0.212 0.000 2.716 200 I HA 0.004 4.174 4.170 -0.000 0.000 0.259 200 I C 2.476 178.539 176.117 -0.090 0.000 1.172 200 I CA 0.959 62.125 61.300 -0.223 0.000 1.478 200 I CB -0.097 37.762 38.000 -0.234 0.000 1.104 200 I HN 0.277 nan 8.210 nan 0.000 0.439 201 A N -0.356 122.434 122.820 -0.050 0.000 1.840 201 A HA -0.215 4.105 4.320 -0.000 0.000 0.214 201 A C 2.317 179.885 177.584 -0.028 0.000 1.198 201 A CA 1.574 53.599 52.037 -0.021 0.000 0.608 201 A CB -0.790 18.208 19.000 -0.003 0.000 0.839 201 A HN 0.461 nan 8.150 nan 0.000 0.443 202 E N -0.506 119.674 120.200 -0.032 0.000 2.333 202 E HA 0.130 4.480 4.350 -0.000 0.000 0.198 202 E C 1.056 177.634 176.600 -0.036 0.000 1.007 202 E CA 0.605 56.988 56.400 -0.028 0.000 0.845 202 E CB -0.969 28.717 29.700 -0.023 0.000 0.766 202 E HN 0.986 nan 8.360 nan 0.000 0.507 211 Y N 0.354 120.625 120.300 -0.048 0.000 2.044 211 Y HA -0.311 4.239 4.550 -0.000 0.000 0.212 211 Y C 2.784 178.667 175.900 -0.028 0.000 1.239 211 Y CA 4.681 62.759 58.100 -0.037 0.000 0.969 211 Y CB -1.855 36.587 38.460 -0.029 0.000 0.768 211 Y HN 1.719 nan 8.280 nan 0.000 0.544 212 K N -0.320 120.066 120.400 -0.022 0.000 2.015 212 K HA -0.240 4.080 4.320 -0.000 0.000 0.216 212 K C 2.212 178.808 176.600 -0.008 0.000 1.052 212 K CA 3.530 59.810 56.287 -0.012 0.000 0.937 212 K CB -2.252 30.242 32.500 -0.009 0.000 0.719 212 K HN 1.409 nan 8.250 nan 0.000 0.446 213 D N -0.001 120.391 120.400 -0.013 0.000 2.183 213 D HA -0.058 4.582 4.640 -0.000 0.000 0.203 213 D C 2.116 178.415 176.300 -0.003 0.000 0.969 213 D CA 2.046 56.044 54.000 -0.003 0.000 0.842 213 D CB -0.374 40.420 40.800 -0.009 0.000 0.957 213 D HN 0.748 nan 8.370 nan 0.000 0.484 214 S N -0.757 114.929 115.700 -0.023 0.000 2.535 214 S HA 0.012 4.482 4.470 -0.000 0.000 0.214 214 S C 1.986 176.573 174.600 -0.022 0.000 0.980 214 S CA 1.375 59.562 58.200 -0.021 0.000 0.907 214 S CB 0.020 63.193 63.200 -0.045 0.000 0.790 214 S HN 0.589 nan 8.310 nan 0.000 0.510 215 T N 0.001 114.544 114.554 -0.019 0.000 3.009 215 T HA 0.193 4.543 4.350 -0.000 0.000 0.258 215 T C 1.585 176.289 174.700 0.007 0.000 1.063 215 T CA 0.515 62.606 62.100 -0.015 0.000 1.139 215 T CB -0.517 68.342 68.868 -0.016 0.000 0.890 215 T HN 0.277 nan 8.240 nan 0.000 0.471 216 L N 0.986 122.215 121.223 0.011 0.000 2.201 216 L HA 0.275 4.615 4.340 -0.000 0.000 0.212 216 L C 2.084 178.970 176.870 0.028 0.000 1.105 216 L CA 1.212 56.063 54.840 0.019 0.000 0.775 216 L CB -0.596 41.475 42.059 0.020 0.000 0.913 216 L HN 0.293 nan 8.230 nan 0.000 0.440 217 I N -1.267 119.322 120.570 0.031 0.000 2.163 217 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 217 I C 2.460 178.614 176.117 0.062 0.000 1.081 217 I CA 1.585 62.913 61.300 0.045 0.000 1.353 217 I CB -0.392 37.638 38.000 0.050 0.000 1.054 217 I HN 0.230 nan 8.210 nan 0.000 0.407 218 M N 0.109 119.746 119.600 0.062 0.000 2.202 218 M HA -0.268 4.212 4.480 -0.000 0.000 0.262 218 M C 2.440 178.842 176.300 0.170 0.000 1.063 218 M CA 1.687 57.072 55.300 0.143 0.000 1.097 218 M CB -0.368 32.242 32.600 0.017 0.000 1.382 218 M HN 0.330 nan 8.290 nan 0.000 0.413 219 Q N 0.830 120.682 119.800 0.086 0.000 2.050 219 Q HA -0.194 4.145 4.340 -0.000 0.000 0.202 219 Q C 1.910 177.913 176.000 0.005 0.000 0.980 219 Q CA 1.471 57.304 55.803 0.049 0.000 0.840 219 Q CB -0.080 28.673 28.738 0.026 0.000 0.898 219 Q HN 0.537 nan 8.270 nan 0.000 0.424 220 L N 0.341 121.565 121.223 0.002 0.000 2.093 220 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 220 L C 2.503 179.325 176.870 -0.079 0.000 1.085 220 L CA 0.606 55.424 54.840 -0.036 0.000 0.755 220 L CB -0.431 41.623 42.059 -0.007 0.000 0.904 220 L HN 0.309 nan 8.230 nan 0.000 0.435 221 L N 0.120 121.333 121.223 -0.016 0.000 1.994 221 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 221 L C 3.391 180.177 176.870 -0.140 0.000 1.071 221 L CA 1.972 56.794 54.840 -0.030 0.000 0.745 221 L CB -0.810 41.321 42.059 0.119 0.000 0.892 221 L HN 0.254 nan 8.230 nan 0.000 0.431 222 R N -0.339 120.111 120.500 -0.083 0.000 2.115 222 R HA -0.199 4.141 4.340 -0.000 0.000 0.230 222 R C 1.860 178.013 176.300 -0.245 0.000 1.111 222 R CA 1.765 57.730 56.100 -0.224 0.000 0.976 222 R CB -1.473 28.714 30.300 -0.189 0.000 0.870 222 R HN 0.446 nan 8.270 nan 0.000 0.445 223 D N 0.707 120.989 120.400 -0.197 0.000 2.117 223 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 223 D C 1.228 177.306 176.300 -0.370 0.000 0.987 223 D CA 1.389 55.259 54.000 -0.217 0.000 0.829 223 D CB -0.174 40.538 40.800 -0.147 0.000 0.961 223 D HN 0.401 nan 8.370 nan 0.000 0.460 224 N N 0.188 118.578 118.700 -0.516 0.000 2.120 224 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 224 N C 2.107 176.798 175.510 -1.365 0.000 1.024 224 N CA 0.437 52.865 53.050 -1.036 0.000 0.852 224 N CB -0.465 37.330 38.487 -1.153 0.000 1.003 224 N HN 0.278 nan 8.380 nan 0.000 0.424 225 L N 0.579 121.308 121.223 -0.823 0.000 2.046 225 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 225 L C 2.367 179.046 176.870 -0.319 0.000 1.077 225 L CA 1.529 56.065 54.840 -0.507 0.000 0.747 225 L CB -0.784 41.089 42.059 -0.309 0.000 0.896 225 L HN 0.328 nan 8.230 nan 0.000 0.432 226 T N -2.732 111.641 114.554 -0.301 0.000 2.867 226 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 226 T C 2.093 176.707 174.700 -0.144 0.000 1.057 226 T CA 1.302 63.293 62.100 -0.182 0.000 1.136 226 T CB -0.992 67.781 68.868 -0.158 0.000 0.874 226 T HN 0.213 nan 8.240 nan 0.000 0.466 227 L N 1.122 122.205 121.223 -0.235 0.000 1.955 227 L HA 0.103 4.443 4.340 -0.000 0.000 0.213 227 L C 2.843 179.743 176.870 0.051 0.000 1.072 227 L CA 2.224 56.987 54.840 -0.128 0.000 0.755 227 L CB -2.361 39.573 42.059 -0.209 0.000 0.888 227 L HN 0.552 nan 8.230 nan 0.000 0.432 228 W N 0.975 122.225 121.300 -0.083 0.000 2.321 228 W HA -0.041 4.619 4.660 -0.000 0.000 0.306 228 W C 1.953 178.490 176.519 0.031 0.000 1.217 228 W CA 1.799 59.141 57.345 -0.006 0.000 1.257 228 W CB -1.839 27.605 29.460 -0.026 0.000 1.145 228 W HN 0.582 nan 8.180 nan 0.000 0.509 229 T N 0.000 114.673 114.554 0.199 0.000 3.816 229 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 229 T CA 0.000 62.164 62.100 0.107 0.000 1.349 229 T CB 0.000 68.890 68.868 0.037 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658