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 3iby_1_B DATA FIRST_RESID 2 DATA SEQUENCE THALLIGNPN CGKTTLFNAL TNANQRVGNW PGVTVEKKTG EFLLGEHLIE DATA SEQUENCE ITDLPGVYSL VANAEGISQD EQIAAQSVID LEYDCIINVI DACHLERHLY DATA SEQUENCE LTSQLFELGK PVVVALNMMD IAEHRGISID TEKLESLLGC SVIPIQAHKN DATA SEQUENCE IGIPALQQSL LHCSQKIKPL KLSLSVAAQQ ILNDLENQLI SKGYKNSFAY DATA SEQUENCE YFSRRLAEGD TLXXXXXXXX XXXXXXXXXX XXXDVLLADA RYQKIHEIVT DATA SEQUENCE LVQKK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.753 174.700 0.089 0.000 1.109 2 T CA 0.000 62.128 62.100 0.047 0.000 1.349 2 T CB 0.000 68.878 68.868 0.016 0.000 0.612 3 H N 1.592 120.672 119.070 0.017 0.000 2.539 3 H HA 0.814 5.371 4.556 0.001 0.000 0.332 3 H C -0.608 174.774 175.328 0.090 0.000 1.031 3 H CA 0.160 56.234 56.048 0.044 0.000 1.206 3 H CB 1.289 31.097 29.762 0.077 0.000 1.446 3 H HN 1.100 nan 8.280 nan 0.000 0.496 4 A N 6.409 129.268 122.820 0.066 0.000 2.318 4 A HA 0.541 4.862 4.320 0.002 0.000 0.324 4 A C -0.911 176.600 177.584 -0.121 0.000 1.170 4 A CA -0.807 51.214 52.037 -0.026 0.000 0.810 4 A CB 0.581 19.619 19.000 0.063 0.000 1.198 4 A HN 0.700 nan 8.150 nan 0.000 0.484 5 L N 2.311 123.394 121.223 -0.233 0.000 2.312 5 L HA 0.438 4.779 4.340 0.002 0.000 0.281 5 L C -0.539 176.296 176.870 -0.058 0.000 1.070 5 L CA -0.776 53.935 54.840 -0.214 0.000 0.805 5 L CB 1.433 43.205 42.059 -0.478 0.000 1.174 5 L HN 0.675 nan 8.230 nan 0.000 0.434 6 L N 5.273 126.513 121.223 0.029 0.000 2.287 6 L HA 0.588 4.929 4.340 0.002 0.000 0.287 6 L C -0.631 176.258 176.870 0.031 0.000 1.022 6 L CA 0.216 55.097 54.840 0.069 0.000 0.814 6 L CB 0.782 42.938 42.059 0.162 0.000 1.217 6 L HN 0.359 nan 8.230 nan 0.000 0.420 7 I N 4.759 125.339 120.570 0.015 0.000 2.582 7 I HA 0.853 5.025 4.170 0.002 0.000 0.292 7 I C 0.231 176.343 176.117 -0.008 0.000 1.066 7 I CA -0.556 60.738 61.300 -0.011 0.000 1.053 7 I CB 1.975 39.953 38.000 -0.036 0.000 1.241 7 I HN 0.734 nan 8.210 nan 0.000 0.421 8 G N 4.389 113.171 108.800 -0.030 0.000 2.489 8 G HA2 0.256 4.217 3.960 0.002 0.000 0.305 8 G HA3 0.256 4.217 3.960 0.002 0.000 0.305 8 G C -1.643 173.192 174.900 -0.108 0.000 1.311 8 G CA -0.739 44.323 45.100 -0.063 0.000 0.813 8 G HN 0.532 nan 8.290 nan 0.000 0.480 9 N N 0.456 119.021 118.700 -0.226 0.000 2.379 9 N HA 0.394 5.135 4.740 0.002 0.000 0.260 9 N C -2.498 172.942 175.510 -0.116 0.000 1.254 9 N CA -0.820 52.089 53.050 -0.236 0.000 0.958 9 N CB 1.048 39.191 38.487 -0.573 0.000 1.208 9 N HN 0.119 nan 8.380 nan 0.000 0.532 10 P HA 0.126 nan 4.420 nan 0.000 0.272 10 P C -0.590 176.731 177.300 0.035 0.000 1.223 10 P CA 0.034 63.131 63.100 -0.005 0.000 0.784 10 P CB 0.315 32.016 31.700 0.002 0.000 0.923 11 N N -0.925 117.807 118.700 0.052 0.000 2.735 11 N HA -0.163 4.579 4.740 0.002 0.000 0.248 11 N C 0.326 175.923 175.510 0.145 0.000 1.083 11 N CA 1.044 54.146 53.050 0.086 0.000 0.703 11 N CB -2.274 36.267 38.487 0.089 0.000 1.005 11 N HN 0.602 nan 8.380 nan 0.000 0.550 12 C N -2.756 116.627 119.300 0.138 0.000 2.673 12 C HA 0.617 5.078 4.460 0.002 0.000 0.274 12 C C 1.692 176.762 174.990 0.133 0.000 1.276 12 C CA 0.013 59.145 59.018 0.189 0.000 1.701 12 C CB -0.769 27.089 27.740 0.197 0.000 1.836 12 C HN 0.839 nan 8.230 nan 0.000 0.596 13 G N 1.836 110.696 108.800 0.100 0.000 2.225 13 G HA2 -0.333 3.628 3.960 0.002 0.000 0.264 13 G HA3 -0.333 3.628 3.960 0.002 0.000 0.264 13 G C 0.809 175.775 174.900 0.109 0.000 1.060 13 G CA 0.703 45.860 45.100 0.094 0.000 0.833 13 G HN 0.726 nan 8.290 nan 0.000 0.498 14 K N -0.675 119.784 120.400 0.098 0.000 2.057 14 K HA -0.052 4.269 4.320 0.002 0.000 0.206 14 K C 2.607 179.289 176.600 0.137 0.000 1.050 14 K CA 1.903 58.254 56.287 0.106 0.000 0.935 14 K CB -0.277 32.265 32.500 0.070 0.000 0.715 14 K HN 0.324 nan 8.250 nan 0.000 0.439 15 T N 0.462 115.082 114.554 0.110 0.000 2.720 15 T HA -0.140 4.211 4.350 0.002 0.000 0.268 15 T C 1.774 176.598 174.700 0.205 0.000 1.037 15 T CA 1.968 64.152 62.100 0.141 0.000 1.144 15 T CB -0.534 68.386 68.868 0.088 0.000 0.864 15 T HN 0.351 nan 8.240 nan 0.000 0.444 16 T N 2.195 116.838 114.554 0.148 0.000 2.746 16 T HA -0.048 4.303 4.350 0.002 0.000 0.267 16 T C 1.886 176.660 174.700 0.123 0.000 1.039 16 T CA 0.942 63.121 62.100 0.132 0.000 1.142 16 T CB -0.460 68.483 68.868 0.125 0.000 0.866 16 T HN 0.129 nan 8.240 nan 0.000 0.444 17 L N 0.569 121.872 121.223 0.134 0.000 2.056 17 L HA 0.098 4.439 4.340 0.002 0.000 0.207 17 L C 2.007 178.944 176.870 0.111 0.000 1.078 17 L CA 1.522 56.422 54.840 0.100 0.000 0.749 17 L CB -0.911 41.214 42.059 0.111 0.000 0.901 17 L HN 0.231 nan 8.230 nan 0.000 0.433 18 F N 0.815 120.794 119.950 0.048 0.000 2.065 18 F HA -0.308 4.221 4.527 0.003 0.000 0.298 18 F C 2.281 178.108 175.800 0.045 0.000 1.112 18 F CA 2.161 60.196 58.000 0.059 0.000 1.212 18 F CB -0.499 38.539 39.000 0.064 0.000 0.975 18 F HN 0.274 nan 8.300 nan 0.000 0.476 19 N N 0.785 119.552 118.700 0.113 0.000 2.149 19 N HA -0.173 4.568 4.740 0.002 0.000 0.188 19 N C 1.980 177.435 175.510 -0.092 0.000 1.019 19 N CA 1.530 54.575 53.050 -0.009 0.000 0.857 19 N CB -0.965 37.572 38.487 0.083 0.000 0.997 19 N HN 0.451 nan 8.380 nan 0.000 0.426 20 A N 0.978 123.757 122.820 -0.069 0.000 1.930 20 A HA 0.013 4.334 4.320 0.002 0.000 0.217 20 A C 2.347 179.812 177.584 -0.198 0.000 1.175 20 A CA 0.784 52.761 52.037 -0.100 0.000 0.627 20 A CB -0.562 18.397 19.000 -0.068 0.000 0.815 20 A HN 0.198 nan 8.150 nan 0.000 0.443 21 L N -0.550 120.518 121.223 -0.259 0.000 2.179 21 L HA -0.072 4.269 4.340 0.002 0.000 0.208 21 L C 2.591 179.236 176.870 -0.376 0.000 1.096 21 L CA 1.714 56.272 54.840 -0.471 0.000 0.779 21 L CB -0.244 41.597 42.059 -0.362 0.000 0.922 21 L HN 0.661 nan 8.230 nan 0.000 0.443 22 T N -5.627 108.765 114.554 -0.270 0.000 2.985 22 T HA 0.171 4.522 4.350 0.002 0.000 0.254 22 T C 1.002 175.623 174.700 -0.131 0.000 1.021 22 T CA -0.201 61.795 62.100 -0.173 0.000 0.957 22 T CB 0.244 68.871 68.868 -0.401 0.000 1.047 22 T HN 0.192 nan 8.240 nan 0.000 0.511 23 N N 2.330 120.948 118.700 -0.137 0.000 1.241 23 N HA -0.294 4.447 4.740 0.002 0.000 0.135 23 N C 1.307 176.789 175.510 -0.046 0.000 0.723 23 N CA 1.951 54.957 53.050 -0.073 0.000 0.950 23 N CB -1.658 36.795 38.487 -0.057 0.000 1.215 23 N HN 0.600 nan 8.380 nan 0.000 0.520 24 A N 0.441 123.247 122.820 -0.023 0.000 2.251 24 A HA 0.115 4.436 4.320 0.002 0.000 0.209 24 A C 0.413 177.996 177.584 -0.001 0.000 1.187 24 A CA 0.233 52.268 52.037 -0.005 0.000 0.823 24 A CB -0.178 18.823 19.000 0.001 0.000 0.846 24 A HN 0.468 nan 8.150 nan 0.000 0.486 25 N N 2.418 121.111 118.700 -0.012 0.000 2.895 25 N HA 0.192 4.933 4.740 0.002 0.000 0.277 25 N C -0.410 175.096 175.510 -0.007 0.000 1.185 25 N CA 0.288 53.336 53.050 -0.004 0.000 1.106 25 N CB -0.049 38.441 38.487 0.006 0.000 1.422 25 N HN 0.813 nan 8.380 nan 0.000 0.521 26 Q N -0.239 119.576 119.800 0.025 0.000 2.578 26 Q HA 0.547 4.888 4.340 0.002 0.000 0.284 26 Q C -1.099 174.957 176.000 0.092 0.000 0.960 26 Q CA -1.174 54.681 55.803 0.086 0.000 0.809 26 Q CB 2.306 31.123 28.738 0.132 0.000 1.462 26 Q HN 0.336 nan 8.270 nan 0.000 0.392 27 R N -0.513 120.052 120.500 0.108 0.000 2.844 27 R HA 0.863 5.204 4.340 0.002 0.000 0.264 27 R C -1.647 174.671 176.300 0.029 0.000 1.077 27 R CA -0.847 55.285 56.100 0.053 0.000 0.953 27 R CB 1.250 31.560 30.300 0.017 0.000 1.272 27 R HN 0.406 nan 8.270 nan 0.000 0.447 28 V N -0.507 119.400 119.914 -0.012 0.000 2.841 28 V HA 0.802 4.923 4.120 0.002 0.000 0.310 28 V C -0.269 175.781 176.094 -0.072 0.000 1.090 28 V CA 0.008 62.277 62.300 -0.051 0.000 0.930 28 V CB 1.947 33.755 31.823 -0.026 0.000 1.014 28 V HN 1.074 nan 8.190 nan 0.000 0.425 29 G N 2.206 110.933 108.800 -0.122 0.000 2.663 29 G HA2 0.466 4.427 3.960 0.002 0.000 0.299 29 G HA3 0.466 4.427 3.960 0.002 0.000 0.299 29 G C -1.569 173.248 174.900 -0.139 0.000 1.372 29 G CA -0.784 44.251 45.100 -0.109 0.000 0.781 29 G HN 0.494 nan 8.290 nan 0.000 0.491 30 N N -0.499 118.150 118.700 -0.085 0.000 2.530 30 N HA 0.304 5.045 4.740 0.002 0.000 0.277 30 N C -0.518 174.950 175.510 -0.070 0.000 1.168 30 N CA -0.177 52.854 53.050 -0.031 0.000 0.979 30 N CB 0.742 39.248 38.487 0.031 0.000 1.141 30 N HN 0.480 nan 8.380 nan 0.000 0.459 31 W N 1.890 123.191 121.300 0.001 0.000 2.158 31 W HA 0.185 4.844 4.660 -0.000 0.000 0.339 31 W C -1.446 175.079 176.519 0.010 0.000 1.294 31 W CA -1.062 56.286 57.345 0.006 0.000 1.231 31 W CB -0.065 29.398 29.460 0.004 0.000 1.143 31 W HN 0.334 nan 8.180 nan 0.000 0.571 32 P HA 0.023 nan 4.420 nan 0.000 0.263 32 P C 0.726 178.108 177.300 0.136 0.000 1.195 32 P CA 1.423 64.622 63.100 0.164 0.000 0.762 32 P CB 0.661 32.456 31.700 0.158 0.000 0.799 33 G N 1.891 110.747 108.800 0.094 0.000 2.234 33 G HA2 -0.222 3.739 3.960 0.002 0.000 0.260 33 G HA3 -0.222 3.739 3.960 0.002 0.000 0.260 33 G C 0.077 175.019 174.900 0.070 0.000 0.987 33 G CA 0.302 45.445 45.100 0.072 0.000 0.625 33 G HN 0.768 nan 8.290 nan 0.000 0.532 34 V N -2.863 117.108 119.914 0.095 0.000 3.158 34 V HA 0.925 5.046 4.120 0.002 0.000 0.315 34 V C 1.071 177.222 176.094 0.094 0.000 1.148 34 V CA 0.643 62.995 62.300 0.086 0.000 1.042 34 V CB 1.547 33.424 31.823 0.090 0.000 1.101 34 V HN 0.877 nan 8.190 nan 0.000 0.448 35 T N -1.822 112.778 114.554 0.078 0.000 3.105 35 T HA 0.289 4.640 4.350 0.002 0.000 0.253 35 T C 0.405 175.160 174.700 0.090 0.000 1.047 35 T CA 0.072 62.215 62.100 0.071 0.000 0.944 35 T CB -0.292 68.605 68.868 0.047 0.000 1.016 35 T HN 0.681 nan 8.240 nan 0.000 0.544 36 V N 2.143 122.135 119.914 0.131 0.000 2.655 36 V HA 0.211 4.332 4.120 0.002 0.000 0.300 36 V C 0.474 176.727 176.094 0.266 0.000 1.044 36 V CA -0.541 61.866 62.300 0.178 0.000 1.095 36 V CB 0.533 32.462 31.823 0.176 0.000 0.952 36 V HN 0.470 nan 8.190 nan 0.000 0.485 37 E N 3.003 123.316 120.200 0.188 0.000 2.331 37 E HA 0.396 4.747 4.350 0.002 0.000 0.272 37 E C -0.235 176.370 176.600 0.009 0.000 1.036 37 E CA -0.436 56.007 56.400 0.072 0.000 0.864 37 E CB 1.172 30.889 29.700 0.028 0.000 1.035 37 E HN 0.565 nan 8.360 nan 0.000 0.408 38 K N 2.547 122.759 120.400 -0.313 0.000 2.324 38 K HA 0.357 4.678 4.320 0.002 0.000 0.253 38 K C -1.192 175.167 176.600 -0.403 0.000 0.932 38 K CA -0.702 55.157 56.287 -0.712 0.000 0.799 38 K CB 1.079 32.710 32.500 -1.449 0.000 1.154 38 K HN 0.203 nan 8.250 nan 0.000 0.425 39 K N 1.780 121.973 120.400 -0.345 0.000 2.376 39 K HA 0.360 4.681 4.320 0.002 0.000 0.257 39 K C -1.525 174.972 176.600 -0.172 0.000 0.939 39 K CA -0.444 55.682 56.287 -0.268 0.000 0.809 39 K CB 2.234 34.463 32.500 -0.452 0.000 1.121 39 K HN 0.529 nan 8.250 nan 0.000 0.425 40 T N 1.083 115.686 114.554 0.083 0.000 2.912 40 T HA 0.778 5.129 4.350 0.002 0.000 0.299 40 T C -0.977 173.911 174.700 0.313 0.000 1.052 40 T CA -0.517 61.685 62.100 0.170 0.000 0.996 40 T CB 1.683 70.541 68.868 -0.016 0.000 1.070 40 T HN 0.805 nan 8.240 nan 0.000 0.465 41 G N 1.642 110.593 108.800 0.252 0.000 2.561 41 G HA2 0.716 4.677 3.960 0.002 0.000 0.310 41 G HA3 0.716 4.677 3.960 0.002 0.000 0.310 41 G C -2.063 172.853 174.900 0.026 0.000 1.292 41 G CA -0.744 44.408 45.100 0.086 0.000 0.811 41 G HN 0.734 nan 8.290 nan 0.000 0.482 42 E N -1.429 118.771 120.200 -0.001 0.000 2.429 42 E HA 0.667 5.018 4.350 0.002 0.000 0.280 42 E C -1.708 174.924 176.600 0.052 0.000 1.068 42 E CA -0.896 55.471 56.400 -0.056 0.000 0.837 42 E CB 2.080 31.727 29.700 -0.088 0.000 1.357 42 E HN 1.248 nan 8.360 nan 0.000 0.455 43 F N -1.482 118.448 119.950 -0.032 0.000 2.741 43 F HA 0.679 5.207 4.527 0.001 0.000 0.313 43 F C -1.865 173.932 175.800 -0.005 0.000 1.153 43 F CA -1.337 56.645 58.000 -0.030 0.000 0.931 43 F CB 1.079 40.051 39.000 -0.047 0.000 1.335 43 F HN 0.324 nan 8.300 nan 0.000 0.460 44 L N 2.552 123.917 121.223 0.236 0.000 2.307 44 L HA 0.565 4.906 4.340 0.002 0.000 0.284 44 L C -0.910 176.104 176.870 0.241 0.000 1.023 44 L CA -0.716 54.207 54.840 0.139 0.000 0.810 44 L CB 1.787 43.895 42.059 0.082 0.000 1.231 44 L HN 0.577 nan 8.230 nan 0.000 0.423 45 L N 3.773 125.121 121.223 0.207 0.000 2.301 45 L HA 0.465 4.806 4.340 0.002 0.000 0.278 45 L C 1.057 178.039 176.870 0.187 0.000 1.022 45 L CA -0.125 54.837 54.840 0.203 0.000 0.854 45 L CB 0.919 43.096 42.059 0.197 0.000 1.226 45 L HN 0.945 nan 8.230 nan 0.000 0.429 46 G N 2.971 111.839 108.800 0.113 0.000 2.646 46 G HA2 -0.353 3.608 3.960 0.002 0.000 0.324 46 G HA3 -0.353 3.608 3.960 0.002 0.000 0.324 46 G C 0.646 175.549 174.900 0.005 0.000 1.195 46 G CA 0.663 45.801 45.100 0.064 0.000 0.976 46 G HN 0.664 nan 8.290 nan 0.000 0.546 47 E N 0.974 121.110 120.200 -0.106 0.000 2.481 47 E HA 0.182 4.533 4.350 0.002 0.000 0.198 47 E C -0.072 176.344 176.600 -0.306 0.000 1.027 47 E CA 0.006 56.279 56.400 -0.213 0.000 0.900 47 E CB 0.322 29.871 29.700 -0.253 0.000 0.993 47 E HN 0.690 nan 8.360 nan 0.000 0.482 48 H N 0.892 119.959 119.070 -0.006 0.000 2.604 48 H HA 0.194 4.751 4.556 0.002 0.000 0.306 48 H C -0.415 174.880 175.328 -0.056 0.000 1.075 48 H CA -0.682 55.351 56.048 -0.026 0.000 1.357 48 H CB 0.817 30.564 29.762 -0.025 0.000 1.426 48 H HN -0.025 nan 8.280 nan 0.000 0.470 49 L N 4.727 125.957 121.223 0.011 0.000 2.367 49 L HA 0.230 4.571 4.340 0.002 0.000 0.275 49 L C -0.847 175.943 176.870 -0.133 0.000 1.129 49 L CA 0.257 55.057 54.840 -0.067 0.000 0.839 49 L CB 0.030 42.054 42.059 -0.058 0.000 1.133 49 L HN 0.618 nan 8.230 nan 0.000 0.453 50 I N 5.012 125.385 120.570 -0.328 0.000 2.418 50 I HA 0.327 4.498 4.170 0.002 0.000 0.287 50 I C -0.369 175.506 176.117 -0.404 0.000 1.008 50 I CA -0.574 60.464 61.300 -0.436 0.000 1.104 50 I CB 1.700 39.234 38.000 -0.777 0.000 1.264 50 I HN 0.647 nan 8.210 nan 0.000 0.438 51 E N 5.882 125.991 120.200 -0.153 0.000 2.204 51 E HA 0.608 4.959 4.350 0.002 0.000 0.276 51 E C -0.932 175.736 176.600 0.112 0.000 0.974 51 E CA -0.601 55.765 56.400 -0.056 0.000 0.815 51 E CB 3.206 32.852 29.700 -0.091 0.000 1.119 51 E HN 0.461 nan 8.360 nan 0.000 0.393 52 I N 1.645 122.306 120.570 0.151 0.000 2.533 52 I HA 0.330 4.501 4.170 0.002 0.000 0.290 52 I C -1.118 175.201 176.117 0.337 0.000 1.056 52 I CA -0.272 61.187 61.300 0.264 0.000 1.057 52 I CB 1.841 39.999 38.000 0.264 0.000 1.240 52 I HN 0.537 nan 8.210 nan 0.000 0.423 53 T N 2.855 117.604 114.554 0.325 0.000 2.807 53 T HA 0.400 4.751 4.350 0.002 0.000 0.279 53 T C -0.766 174.032 174.700 0.163 0.000 0.993 53 T CA -0.629 61.612 62.100 0.235 0.000 0.970 53 T CB 1.262 70.255 68.868 0.208 0.000 0.950 53 T HN 0.573 nan 8.240 nan 0.000 0.441 54 D N 3.127 123.541 120.400 0.024 0.000 2.312 54 D HA 0.405 5.046 4.640 0.002 0.000 0.252 54 D C -0.519 175.871 176.300 0.151 0.000 1.150 54 D CA -0.386 53.593 54.000 -0.034 0.000 0.870 54 D CB 0.505 41.074 40.800 -0.385 0.000 1.153 54 D HN 0.333 nan 8.370 nan 0.000 0.457 55 L N 5.708 127.008 121.223 0.128 0.000 2.343 55 L HA 0.473 4.814 4.340 0.002 0.000 0.275 55 L C -1.919 174.978 176.870 0.045 0.000 1.056 55 L CA -2.112 52.803 54.840 0.125 0.000 0.804 55 L CB 0.965 43.026 42.059 0.003 0.000 1.203 55 L HN 0.371 nan 8.230 nan 0.000 0.440 56 P HA 0.165 nan 4.420 nan 0.000 0.269 56 P C -0.178 177.098 177.300 -0.040 0.000 1.215 56 P CA -0.379 62.709 63.100 -0.020 0.000 0.780 56 P CB 0.470 32.129 31.700 -0.068 0.000 0.898 57 G N 0.902 109.686 108.800 -0.026 0.000 2.442 57 G HA2 0.498 4.459 3.960 0.002 0.000 0.249 57 G HA3 0.498 4.459 3.960 0.002 0.000 0.249 57 G C -0.645 174.237 174.900 -0.030 0.000 1.263 57 G CA -0.267 44.814 45.100 -0.031 0.000 0.846 57 G HN 0.445 nan 8.290 nan 0.000 0.555 58 V N 0.566 120.461 119.914 -0.032 0.000 2.808 58 V HA 0.363 4.484 4.120 0.002 0.000 0.308 58 V C 0.642 176.748 176.094 0.021 0.000 1.099 58 V CA -1.133 61.163 62.300 -0.006 0.000 0.920 58 V CB 1.096 32.902 31.823 -0.028 0.000 1.014 58 V HN 0.700 nan 8.190 nan 0.000 0.425 59 Y N 3.397 123.664 120.300 -0.056 0.000 2.097 59 Y HA 0.144 4.695 4.550 0.002 0.000 0.282 59 Y C 1.290 177.194 175.900 0.007 0.000 1.152 59 Y CA 1.962 60.035 58.100 -0.045 0.000 1.136 59 Y CB 0.221 38.645 38.460 -0.059 0.000 0.975 59 Y HN 0.985 nan 8.280 nan 0.000 0.498 60 S N -1.745 113.840 115.700 -0.191 0.000 2.550 60 S HA 0.342 4.813 4.470 0.002 0.000 0.270 60 S C -0.189 174.378 174.600 -0.055 0.000 1.145 60 S CA -0.703 57.379 58.200 -0.197 0.000 0.852 60 S CB 0.709 63.758 63.200 -0.251 0.000 1.119 60 S HN 0.211 nan 8.310 nan 0.000 0.465 61 L N 2.420 123.625 121.223 -0.030 0.000 2.599 61 L HA 0.268 4.609 4.340 0.002 0.000 0.230 61 L C 0.203 177.074 176.870 0.001 0.000 1.141 61 L CA 0.093 54.940 54.840 0.011 0.000 0.877 61 L CB -0.058 42.047 42.059 0.077 0.000 1.009 61 L HN 0.416 nan 8.230 nan 0.000 0.447 62 V N 0.967 120.871 119.914 -0.016 0.000 2.530 62 V HA 0.508 4.629 4.120 0.002 0.000 0.282 62 V C 0.368 176.461 176.094 -0.002 0.000 1.048 62 V CA -0.276 62.010 62.300 -0.024 0.000 0.997 62 V CB 1.161 32.974 31.823 -0.016 0.000 0.987 62 V HN 0.229 nan 8.190 nan 0.000 0.477 63 A N 5.188 128.005 122.820 -0.005 0.000 2.446 63 A HA 0.553 4.874 4.320 0.002 0.000 0.282 63 A C -0.253 177.331 177.584 0.000 0.000 1.102 63 A CA -0.860 51.180 52.037 0.004 0.000 0.737 63 A CB 0.736 19.742 19.000 0.010 0.000 1.212 63 A HN 0.827 nan 8.150 nan 0.000 0.434 64 N N 2.325 121.025 118.700 0.001 0.000 2.530 64 N HA 0.383 5.125 4.740 0.002 0.000 0.277 64 N C 1.103 176.614 175.510 0.002 0.000 1.168 64 N CA 0.197 53.246 53.050 -0.002 0.000 0.979 64 N CB 1.563 40.048 38.487 -0.004 0.000 1.141 64 N HN 0.546 nan 8.380 nan 0.000 0.459 65 A N 2.760 125.581 122.820 0.003 0.000 1.859 65 A HA -0.247 4.074 4.320 0.002 0.000 0.218 65 A C 0.786 178.372 177.584 0.004 0.000 1.242 65 A CA 1.369 53.409 52.037 0.006 0.000 0.661 65 A CB -1.236 17.768 19.000 0.006 0.000 0.842 65 A HN 0.889 nan 8.150 nan 0.000 0.455 66 E N -1.700 118.500 120.200 0.001 0.000 2.422 66 E HA 0.366 4.717 4.350 0.002 0.000 0.260 66 E C 0.815 177.413 176.600 -0.002 0.000 1.108 66 E CA 0.446 56.845 56.400 -0.001 0.000 0.943 66 E CB 0.001 29.699 29.700 -0.002 0.000 0.961 66 E HN 0.965 nan 8.360 nan 0.000 0.443 67 G N 2.413 111.212 108.800 -0.003 0.000 2.359 67 G HA2 -0.268 3.693 3.960 0.002 0.000 0.298 67 G HA3 -0.268 3.693 3.960 0.002 0.000 0.298 67 G C 0.108 175.006 174.900 -0.004 0.000 1.030 67 G CA 0.451 45.549 45.100 -0.004 0.000 1.149 67 G HN 0.508 nan 8.290 nan 0.000 0.512 68 I N -0.637 119.931 120.570 -0.003 0.000 2.494 68 I HA 0.528 4.699 4.170 0.002 0.000 0.289 68 I C 0.703 176.816 176.117 -0.008 0.000 1.106 68 I CA 0.041 61.338 61.300 -0.004 0.000 1.369 68 I CB 1.200 39.199 38.000 -0.002 0.000 1.410 68 I HN 0.201 nan 8.210 nan 0.000 0.523 69 S N 4.739 120.432 115.700 -0.011 0.000 2.452 69 S HA 0.239 4.710 4.470 0.002 0.000 0.284 69 S C 0.854 175.437 174.600 -0.028 0.000 1.171 69 S CA -0.519 57.672 58.200 -0.016 0.000 1.064 69 S CB 1.271 64.463 63.200 -0.014 0.000 0.967 69 S HN 0.827 nan 8.310 nan 0.000 0.484 70 Q N 2.731 122.513 119.800 -0.031 0.000 2.226 70 Q HA -0.116 4.225 4.340 0.002 0.000 0.204 70 Q C 0.749 176.694 176.000 -0.092 0.000 0.975 70 Q CA 1.588 57.361 55.803 -0.050 0.000 0.866 70 Q CB 0.035 28.753 28.738 -0.034 0.000 0.915 70 Q HN 0.726 nan 8.270 nan 0.000 0.440 71 D N 0.414 120.767 120.400 -0.078 0.000 2.103 71 D HA -0.127 4.514 4.640 0.002 0.000 0.199 71 D C 1.568 177.802 176.300 -0.109 0.000 0.978 71 D CA 0.872 54.808 54.000 -0.106 0.000 0.829 71 D CB -0.058 40.704 40.800 -0.063 0.000 0.981 71 D HN 0.145 nan 8.370 nan 0.000 0.464 72 E N 0.452 120.613 120.200 -0.064 0.000 2.065 72 E HA -0.216 4.135 4.350 0.002 0.000 0.201 72 E C 2.117 178.676 176.600 -0.068 0.000 1.016 72 E CA 1.345 57.716 56.400 -0.048 0.000 0.818 72 E CB 0.070 29.759 29.700 -0.019 0.000 0.749 72 E HN 0.205 nan 8.360 nan 0.000 0.453 73 Q N -0.320 119.436 119.800 -0.073 0.000 2.050 73 Q HA -0.166 4.176 4.340 0.002 0.000 0.202 73 Q C 2.448 178.368 176.000 -0.134 0.000 0.980 73 Q CA 1.287 57.046 55.803 -0.073 0.000 0.840 73 Q CB -0.186 28.517 28.738 -0.058 0.000 0.898 73 Q HN 0.412 nan 8.270 nan 0.000 0.424 74 I N 0.452 120.880 120.570 -0.237 0.000 2.315 74 I HA -0.246 3.925 4.170 0.002 0.000 0.248 74 I C 2.374 178.237 176.117 -0.422 0.000 1.117 74 I CA 0.972 62.013 61.300 -0.433 0.000 1.404 74 I CB -0.294 37.250 38.000 -0.761 0.000 1.071 74 I HN 0.082 nan 8.210 nan 0.000 0.419 75 A N 0.597 123.238 122.820 -0.299 0.000 1.873 75 A HA -0.107 4.214 4.320 0.002 0.000 0.215 75 A C 2.562 180.085 177.584 -0.101 0.000 1.186 75 A CA 1.597 53.512 52.037 -0.203 0.000 0.616 75 A CB -0.974 17.946 19.000 -0.135 0.000 0.823 75 A HN 0.384 nan 8.150 nan 0.000 0.442 76 A N 0.573 123.361 122.820 -0.052 0.000 1.884 76 A HA -0.317 4.004 4.320 0.002 0.000 0.219 76 A C 2.254 179.873 177.584 0.058 0.000 1.197 76 A CA 2.316 54.371 52.037 0.031 0.000 0.637 76 A CB -0.903 18.121 19.000 0.041 0.000 0.827 76 A HN 0.813 nan 8.150 nan 0.000 0.450 77 Q N -1.212 118.596 119.800 0.012 0.000 2.119 77 Q HA -0.075 4.266 4.340 0.002 0.000 0.201 77 Q C 1.966 177.996 176.000 0.051 0.000 0.972 77 Q CA 1.867 57.698 55.803 0.046 0.000 0.847 77 Q CB -0.428 28.320 28.738 0.017 0.000 0.903 77 Q HN 0.446 nan 8.270 nan 0.000 0.433 78 S N 1.225 116.914 115.700 -0.018 0.000 2.406 78 S HA -0.079 4.392 4.470 0.002 0.000 0.228 78 S C 2.058 176.700 174.600 0.070 0.000 1.020 78 S CA 1.097 59.310 58.200 0.022 0.000 0.965 78 S CB -0.165 62.988 63.200 -0.078 0.000 0.798 78 S HN 0.512 nan 8.310 nan 0.000 0.488 79 V N -0.130 119.803 119.914 0.031 0.000 2.720 79 V HA -0.006 4.115 4.120 0.002 0.000 0.256 79 V C 1.613 177.828 176.094 0.202 0.000 1.082 79 V CA 1.386 63.731 62.300 0.074 0.000 1.101 79 V CB -0.818 31.000 31.823 -0.009 0.000 0.693 79 V HN 0.444 nan 8.190 nan 0.000 0.479 80 I N -0.012 120.662 120.570 0.174 0.000 2.628 80 I HA 0.031 4.202 4.170 0.002 0.000 0.255 80 I C 2.118 178.350 176.117 0.192 0.000 1.119 80 I CA 1.095 62.529 61.300 0.225 0.000 1.448 80 I CB -0.192 37.994 38.000 0.310 0.000 1.133 80 I HN 0.221 nan 8.210 nan 0.000 0.438 81 D N 0.864 121.366 120.400 0.171 0.000 2.183 81 D HA 0.117 4.758 4.640 0.002 0.000 0.205 81 D C 0.922 177.325 176.300 0.173 0.000 0.962 81 D CA 0.679 54.762 54.000 0.138 0.000 0.849 81 D CB 0.087 40.960 40.800 0.123 0.000 0.978 81 D HN 0.118 nan 8.370 nan 0.000 0.488 82 L N 1.741 123.120 121.223 0.261 0.000 2.417 82 L HA 0.118 4.459 4.340 0.002 0.000 0.268 82 L C 0.620 177.697 176.870 0.346 0.000 1.158 82 L CA -0.367 54.669 54.840 0.327 0.000 0.819 82 L CB 0.704 42.986 42.059 0.371 0.000 1.112 82 L HN -0.151 nan 8.230 nan 0.000 0.458 83 E N 3.429 123.793 120.200 0.274 0.000 2.152 83 E HA 0.297 4.648 4.350 0.002 0.000 0.285 83 E C -1.279 175.509 176.600 0.313 0.000 1.043 83 E CA -0.109 56.389 56.400 0.164 0.000 0.839 83 E CB 0.860 30.633 29.700 0.121 0.000 1.069 83 E HN 0.411 nan 8.360 nan 0.000 0.399 84 Y N -0.755 119.569 120.300 0.040 0.000 2.625 84 Y HA 0.411 4.963 4.550 0.003 0.000 0.338 84 Y C 0.003 175.872 175.900 -0.052 0.000 1.123 84 Y CA -1.136 56.920 58.100 -0.074 0.000 1.046 84 Y CB 1.070 39.320 38.460 -0.351 0.000 1.299 84 Y HN 0.054 nan 8.280 nan 0.000 0.464 85 D N 0.663 121.121 120.400 0.098 0.000 2.338 85 D HA 0.167 4.808 4.640 0.002 0.000 0.208 85 D C 0.213 176.552 176.300 0.066 0.000 0.997 85 D CA 1.297 55.317 54.000 0.032 0.000 0.880 85 D CB 0.736 41.565 40.800 0.048 0.000 0.980 85 D HN 0.720 nan 8.370 nan 0.000 0.509 86 C N -0.943 118.454 119.300 0.160 0.000 3.249 86 C HA 0.663 5.124 4.460 0.002 0.000 0.350 86 C C -1.486 173.585 174.990 0.135 0.000 1.431 86 C CA -1.231 57.876 59.018 0.147 0.000 1.209 86 C CB 0.950 28.731 27.740 0.069 0.000 1.546 86 C HN 0.011 nan 8.230 nan 0.000 0.450 87 I N 1.398 122.028 120.570 0.100 0.000 2.466 87 I HA 0.440 4.611 4.170 0.002 0.000 0.289 87 I C -0.722 175.434 176.117 0.066 0.000 1.026 87 I CA -0.575 60.756 61.300 0.051 0.000 1.078 87 I CB 1.685 39.726 38.000 0.068 0.000 1.249 87 I HN 0.562 nan 8.210 nan 0.000 0.429 88 I N 5.432 126.037 120.570 0.057 0.000 2.291 88 I HA 0.160 4.331 4.170 0.002 0.000 0.290 88 I C 0.047 176.206 176.117 0.070 0.000 1.050 88 I CA -0.216 61.131 61.300 0.078 0.000 1.245 88 I CB 0.427 38.485 38.000 0.097 0.000 1.405 88 I HN 0.489 nan 8.210 nan 0.000 0.478 89 N N 6.835 125.583 118.700 0.079 0.000 2.420 89 N HA 0.234 4.975 4.740 0.002 0.000 0.249 89 N C -0.863 174.691 175.510 0.073 0.000 1.033 89 N CA -0.320 52.769 53.050 0.064 0.000 0.944 89 N CB 1.066 39.592 38.487 0.065 0.000 1.113 89 N HN 0.247 nan 8.380 nan 0.000 0.502 90 V N 5.202 125.157 119.914 0.069 0.000 2.406 90 V HA 0.390 4.511 4.120 0.002 0.000 0.272 90 V C 0.621 176.780 176.094 0.109 0.000 1.043 90 V CA -0.496 61.858 62.300 0.090 0.000 0.915 90 V CB 0.382 32.260 31.823 0.092 0.000 0.988 90 V HN 0.538 nan 8.190 nan 0.000 0.466 91 I N 3.501 124.161 120.570 0.150 0.000 2.433 91 I HA 0.356 4.527 4.170 0.002 0.000 0.292 91 I C -0.518 175.754 176.117 0.258 0.000 1.001 91 I CA -0.550 60.897 61.300 0.246 0.000 1.119 91 I CB 2.161 40.266 38.000 0.175 0.000 1.289 91 I HN 0.574 nan 8.210 nan 0.000 0.438 92 D N 5.081 125.719 120.400 0.396 0.000 2.317 92 D HA 0.254 4.895 4.640 0.002 0.000 0.252 92 D C 0.839 177.142 176.300 0.004 0.000 1.174 92 D CA -0.177 53.922 54.000 0.166 0.000 0.866 92 D CB 1.927 42.853 40.800 0.210 0.000 1.127 92 D HN 0.632 nan 8.370 nan 0.000 0.467 93 A N 3.288 126.113 122.820 0.008 0.000 2.178 93 A HA -0.124 4.197 4.320 0.002 0.000 0.218 93 A C 2.120 179.648 177.584 -0.093 0.000 1.157 93 A CA 0.673 52.699 52.037 -0.018 0.000 0.689 93 A CB -0.436 18.570 19.000 0.009 0.000 0.787 93 A HN 0.736 nan 8.150 nan 0.000 0.465 94 C N -1.757 117.427 119.300 -0.194 0.000 2.594 94 C HA 0.144 4.605 4.460 0.002 0.000 0.265 94 C C 0.994 175.645 174.990 -0.565 0.000 1.351 94 C CA 0.374 59.173 59.018 -0.365 0.000 1.744 94 C CB -1.437 26.014 27.740 -0.482 0.000 1.890 94 C HN 0.734 nan 8.230 nan 0.000 0.551 95 H N -1.045 117.890 119.070 -0.225 0.000 2.676 95 H HA 0.176 4.733 4.556 0.002 0.000 0.238 95 H C 1.125 176.311 175.328 -0.236 0.000 1.276 95 H CA -0.447 55.430 56.048 -0.286 0.000 0.983 95 H CB 0.153 29.613 29.762 -0.503 0.000 2.000 95 H HN 0.038 nan 8.280 nan 0.000 0.584 96 L N 1.025 122.230 121.223 -0.029 0.000 2.064 96 L HA -0.244 4.097 4.340 0.002 0.000 0.216 96 L C 2.206 179.140 176.870 0.108 0.000 1.077 96 L CA 2.075 56.939 54.840 0.040 0.000 0.766 96 L CB -0.126 41.957 42.059 0.040 0.000 0.890 96 L HN 0.527 nan 8.230 nan 0.000 0.435 97 E N -0.959 119.317 120.200 0.127 0.000 2.028 97 E HA -0.257 4.095 4.350 0.002 0.000 0.190 97 E C 2.436 179.185 176.600 0.248 0.000 0.984 97 E CA 0.922 57.432 56.400 0.184 0.000 0.800 97 E CB -0.205 29.612 29.700 0.195 0.000 0.758 97 E HN 0.483 nan 8.360 nan 0.000 0.448 98 R N -0.329 120.324 120.500 0.255 0.000 2.091 98 R HA -0.176 4.165 4.340 0.002 0.000 0.238 98 R C 2.157 178.743 176.300 0.475 0.000 1.136 98 R CA 1.990 58.309 56.100 0.364 0.000 0.959 98 R CB -0.340 30.124 30.300 0.273 0.000 0.856 98 R HN 0.418 nan 8.270 nan 0.000 0.437 99 H N -0.211 118.983 119.070 0.207 0.000 2.423 99 H HA -0.050 4.507 4.556 0.002 0.000 0.297 99 H C 2.074 177.454 175.328 0.086 0.000 1.075 99 H CA 1.099 57.238 56.048 0.153 0.000 1.342 99 H CB 0.114 29.956 29.762 0.133 0.000 1.395 99 H HN 0.224 nan 8.280 nan 0.000 0.530 100 L N 0.226 121.571 121.223 0.203 0.000 2.353 100 L HA -0.212 4.129 4.340 0.002 0.000 0.220 100 L C 2.244 179.093 176.870 -0.035 0.000 1.133 100 L CA 0.637 55.502 54.840 0.042 0.000 0.798 100 L CB -0.382 41.697 42.059 0.034 0.000 0.922 100 L HN 0.329 nan 8.230 nan 0.000 0.445 101 Y N 0.502 120.752 120.300 -0.084 0.000 2.070 101 Y HA -0.351 4.200 4.550 0.003 0.000 0.280 101 Y C 2.425 178.146 175.900 -0.299 0.000 1.148 101 Y CA 1.898 59.857 58.100 -0.236 0.000 1.125 101 Y CB -0.173 38.115 38.460 -0.287 0.000 0.975 101 Y HN 0.071 nan 8.280 nan 0.000 0.492 102 L N 0.103 121.271 121.223 -0.092 0.000 2.021 102 L HA -0.281 4.060 4.340 0.002 0.000 0.215 102 L C 2.184 178.930 176.870 -0.207 0.000 1.074 102 L CA 2.811 57.560 54.840 -0.152 0.000 0.760 102 L CB -1.399 40.588 42.059 -0.120 0.000 0.889 102 L HN 0.369 nan 8.230 nan 0.000 0.433 103 T N -0.513 113.897 114.554 -0.240 0.000 2.699 103 T HA -0.195 4.156 4.350 0.002 0.000 0.268 103 T C 1.946 176.229 174.700 -0.695 0.000 1.036 103 T CA 1.791 63.631 62.100 -0.433 0.000 1.147 103 T CB -0.663 67.926 68.868 -0.465 0.000 0.862 103 T HN 0.679 nan 8.240 nan 0.000 0.446 104 S N 2.104 117.469 115.700 -0.558 0.000 2.382 104 S HA -0.187 4.284 4.470 0.002 0.000 0.228 104 S C 2.082 176.522 174.600 -0.265 0.000 1.027 104 S CA 0.852 58.769 58.200 -0.470 0.000 0.991 104 S CB -0.520 62.446 63.200 -0.390 0.000 0.823 104 S HN 0.566 nan 8.310 nan 0.000 0.469 105 Q N 1.166 120.805 119.800 -0.268 0.000 2.016 105 Q HA 0.047 4.388 4.340 0.002 0.000 0.200 105 Q C 2.335 178.384 176.000 0.082 0.000 0.978 105 Q CA 1.356 57.097 55.803 -0.104 0.000 0.833 105 Q CB -0.564 28.096 28.738 -0.130 0.000 0.895 105 Q HN 0.501 nan 8.270 nan 0.000 0.427 106 L N -0.016 121.219 121.223 0.020 0.000 2.081 106 L HA -0.210 4.131 4.340 0.002 0.000 0.212 106 L C 2.302 179.318 176.870 0.243 0.000 1.080 106 L CA 1.330 56.233 54.840 0.105 0.000 0.754 106 L CB -0.580 41.510 42.059 0.051 0.000 0.893 106 L HN 0.271 nan 8.230 nan 0.000 0.433 107 F N 0.320 120.275 119.950 0.008 0.000 2.250 107 F HA -0.228 4.300 4.527 0.002 0.000 0.301 107 F C 2.211 177.998 175.800 -0.022 0.000 1.077 107 F CA 0.648 58.640 58.000 -0.014 0.000 1.348 107 F CB -0.130 38.851 39.000 -0.031 0.000 1.040 107 F HN 0.235 nan 8.300 nan 0.000 0.509 108 E N 0.317 120.664 120.200 0.245 0.000 2.502 108 E HA -0.052 4.300 4.350 0.002 0.000 0.194 108 E C 1.871 178.609 176.600 0.231 0.000 1.062 108 E CA 0.018 56.541 56.400 0.205 0.000 0.867 108 E CB 0.027 29.951 29.700 0.373 0.000 0.888 108 E HN 0.492 nan 8.360 nan 0.000 0.510 109 L N -0.248 121.049 121.223 0.123 0.000 2.291 109 L HA 0.017 4.358 4.340 0.002 0.000 0.214 109 L C 1.561 178.399 176.870 -0.054 0.000 1.120 109 L CA 0.726 55.511 54.840 -0.091 0.000 0.799 109 L CB -0.127 41.839 42.059 -0.155 0.000 0.925 109 L HN 0.349 nan 8.230 nan 0.000 0.446 110 G N -0.246 108.528 108.800 -0.044 0.000 2.136 110 G HA2 -0.225 3.736 3.960 0.002 0.000 0.242 110 G HA3 -0.225 3.736 3.960 0.002 0.000 0.242 110 G C 0.143 175.004 174.900 -0.066 0.000 0.989 110 G CA -0.055 45.001 45.100 -0.074 0.000 0.682 110 G HN 0.171 nan 8.290 nan 0.000 0.522 111 K N 0.268 120.645 120.400 -0.038 0.000 2.156 111 K HA 0.538 4.859 4.320 0.002 0.000 0.250 111 K C -2.593 174.006 176.600 -0.002 0.000 0.955 111 K CA -2.231 54.041 56.287 -0.024 0.000 0.855 111 K CB 1.611 34.130 32.500 0.031 0.000 1.101 111 K HN -0.038 nan 8.250 nan 0.000 0.434 112 P HA 0.051 nan 4.420 nan 0.000 0.266 112 P C -0.785 176.537 177.300 0.038 0.000 1.195 112 P CA -0.128 62.968 63.100 -0.007 0.000 0.768 112 P CB 0.495 32.195 31.700 -0.000 0.000 0.838 113 V N 3.662 123.593 119.914 0.030 0.000 2.808 113 V HA 0.406 4.527 4.120 0.002 0.000 0.308 113 V C -0.325 175.820 176.094 0.085 0.000 1.099 113 V CA -0.754 61.604 62.300 0.096 0.000 0.920 113 V CB 2.517 34.465 31.823 0.209 0.000 1.014 113 V HN 0.315 nan 8.190 nan 0.000 0.425 114 V N 5.122 125.094 119.914 0.097 0.000 2.628 114 V HA 0.667 4.788 4.120 0.002 0.000 0.306 114 V C -0.592 175.571 176.094 0.115 0.000 1.045 114 V CA -0.370 61.985 62.300 0.093 0.000 0.905 114 V CB 2.304 34.168 31.823 0.069 0.000 0.997 114 V HN 0.663 nan 8.190 nan 0.000 0.436 115 V N 6.320 126.306 119.914 0.118 0.000 2.383 115 V HA 0.645 4.766 4.120 0.002 0.000 0.275 115 V C 0.549 176.697 176.094 0.089 0.000 1.036 115 V CA -0.056 62.312 62.300 0.113 0.000 0.889 115 V CB 1.320 33.219 31.823 0.126 0.000 0.985 115 V HN 1.058 nan 8.190 nan 0.000 0.459 116 A N 6.013 128.885 122.820 0.086 0.000 2.341 116 A HA 0.607 4.928 4.320 0.002 0.000 0.326 116 A C -0.556 177.080 177.584 0.085 0.000 1.402 116 A CA -0.435 51.648 52.037 0.078 0.000 0.957 116 A CB 0.151 19.196 19.000 0.076 0.000 1.151 116 A HN 0.735 nan 8.150 nan 0.000 0.533 117 L N 3.198 124.468 121.223 0.077 0.000 2.385 117 L HA 0.223 4.564 4.340 0.002 0.000 0.285 117 L C 0.182 177.099 176.870 0.078 0.000 1.125 117 L CA 0.125 55.012 54.840 0.079 0.000 0.890 117 L CB -0.502 41.596 42.059 0.064 0.000 1.251 117 L HN 0.745 nan 8.230 nan 0.000 0.445 118 N N 4.011 122.769 118.700 0.097 0.000 2.434 118 N HA 0.389 5.131 4.740 0.002 0.000 0.266 118 N C 0.460 176.033 175.510 0.105 0.000 1.223 118 N CA -0.248 52.867 53.050 0.108 0.000 0.972 118 N CB 0.814 39.379 38.487 0.129 0.000 1.207 118 N HN 0.475 nan 8.380 nan 0.000 0.525 119 M N -0.042 119.644 119.600 0.144 0.000 2.818 119 M HA -0.209 4.272 4.480 0.002 0.000 0.204 119 M C 0.462 176.817 176.300 0.092 0.000 0.552 119 M CA 0.425 55.806 55.300 0.134 0.000 0.687 119 M CB -1.940 30.696 32.600 0.062 0.000 2.512 119 M HN 0.575 nan 8.290 nan 0.000 0.563 120 M N 0.557 120.208 119.600 0.085 0.000 2.195 120 M HA -0.182 4.299 4.480 0.002 0.000 0.260 120 M C 1.906 178.244 176.300 0.063 0.000 1.066 120 M CA 2.643 57.977 55.300 0.056 0.000 1.089 120 M CB -0.913 31.712 32.600 0.043 0.000 1.377 120 M HN 0.578 nan 8.290 nan 0.000 0.411 121 D N 0.070 120.526 120.400 0.093 0.000 2.123 121 D HA -0.102 4.539 4.640 0.002 0.000 0.200 121 D C 1.976 178.337 176.300 0.101 0.000 0.976 121 D CA 1.031 55.088 54.000 0.096 0.000 0.831 121 D CB -0.765 40.109 40.800 0.124 0.000 0.974 121 D HN 0.400 nan 8.370 nan 0.000 0.469 122 I N 1.041 121.665 120.570 0.090 0.000 2.439 122 I HA -0.129 4.042 4.170 0.002 0.000 0.251 122 I C 2.646 178.809 176.117 0.075 0.000 1.139 122 I CA 0.825 62.172 61.300 0.077 0.000 1.438 122 I CB -0.349 37.662 38.000 0.019 0.000 1.085 122 I HN 0.011 nan 8.210 nan 0.000 0.427 123 A N 0.688 123.530 122.820 0.037 0.000 1.877 123 A HA -0.246 4.075 4.320 0.002 0.000 0.216 123 A C 2.366 179.959 177.584 0.016 0.000 1.186 123 A CA 1.744 53.783 52.037 0.002 0.000 0.620 123 A CB -0.609 18.388 19.000 -0.005 0.000 0.822 123 A HN 0.450 nan 8.150 nan 0.000 0.443 124 E N -0.936 119.289 120.200 0.042 0.000 2.077 124 E HA -0.301 4.050 4.350 0.002 0.000 0.193 124 E C 1.886 178.518 176.600 0.053 0.000 0.989 124 E CA 1.561 57.985 56.400 0.040 0.000 0.800 124 E CB -0.293 29.437 29.700 0.050 0.000 0.746 124 E HN 0.821 nan 8.360 nan 0.000 0.452 125 H N 0.539 119.608 119.070 -0.002 0.000 2.422 125 H HA -0.016 4.541 4.556 0.002 0.000 0.298 125 H C 1.412 176.734 175.328 -0.010 0.000 1.098 125 H CA 1.724 57.770 56.048 -0.003 0.000 1.315 125 H CB 0.097 29.859 29.762 -0.000 0.000 1.382 125 H HN 0.016 nan 8.280 nan 0.000 0.523 126 R N -0.417 119.996 120.500 -0.146 0.000 2.335 126 R HA 0.158 4.499 4.340 0.002 0.000 0.223 126 R C 1.019 177.246 176.300 -0.122 0.000 0.940 126 R CA 0.462 56.450 56.100 -0.186 0.000 1.086 126 R CB 0.298 30.545 30.300 -0.089 0.000 1.073 126 R HN 0.515 nan 8.270 nan 0.000 0.504 127 G N 1.679 110.423 108.800 -0.093 0.000 2.179 127 G HA2 -0.289 3.673 3.960 0.002 0.000 0.257 127 G HA3 -0.289 3.673 3.960 0.002 0.000 0.257 127 G C 0.136 175.013 174.900 -0.038 0.000 1.010 127 G CA -0.059 45.006 45.100 -0.058 0.000 0.736 127 G HN 0.311 nan 8.290 nan 0.000 0.513 128 I N 1.163 121.712 120.570 -0.035 0.000 2.352 128 I HA 0.421 4.592 4.170 0.002 0.000 0.290 128 I C 0.521 176.630 176.117 -0.013 0.000 1.036 128 I CA -0.039 61.246 61.300 -0.026 0.000 1.336 128 I CB 1.632 39.610 38.000 -0.037 0.000 1.407 128 I HN 0.099 nan 8.210 nan 0.000 0.497 129 S N 7.166 122.861 115.700 -0.008 0.000 2.478 129 S HA 0.676 5.147 4.470 0.002 0.000 0.312 129 S C -0.544 174.057 174.600 0.002 0.000 1.094 129 S CA -0.519 57.680 58.200 -0.002 0.000 1.081 129 S CB 0.758 63.957 63.200 -0.002 0.000 1.007 129 S HN 0.375 nan 8.310 nan 0.000 0.475 130 I N 3.039 123.613 120.570 0.007 0.000 2.433 130 I HA 0.307 4.478 4.170 0.002 0.000 0.292 130 I C -0.493 175.632 176.117 0.014 0.000 1.001 130 I CA -0.775 60.531 61.300 0.011 0.000 1.119 130 I CB 1.796 39.806 38.000 0.016 0.000 1.289 130 I HN 0.484 nan 8.210 nan 0.000 0.438 131 D N 4.608 125.017 120.400 0.014 0.000 2.374 131 D HA 0.072 4.713 4.640 0.002 0.000 0.240 131 D C 1.038 177.350 176.300 0.021 0.000 1.229 131 D CA 0.229 54.238 54.000 0.015 0.000 0.895 131 D CB 1.177 41.984 40.800 0.012 0.000 1.046 131 D HN 0.515 nan 8.370 nan 0.000 0.498 132 T N 3.237 117.805 114.554 0.023 0.000 2.720 132 T HA -0.178 4.173 4.350 0.002 0.000 0.268 132 T C 1.429 176.147 174.700 0.030 0.000 1.037 132 T CA 1.391 63.508 62.100 0.029 0.000 1.144 132 T CB 0.170 69.054 68.868 0.027 0.000 0.864 132 T HN 0.491 nan 8.240 nan 0.000 0.444 133 E N 0.059 120.273 120.200 0.024 0.000 2.216 133 E HA 0.038 4.389 4.350 0.002 0.000 0.192 133 E C 2.215 178.828 176.600 0.023 0.000 0.988 133 E CA 0.571 56.985 56.400 0.022 0.000 0.834 133 E CB 0.078 29.788 29.700 0.017 0.000 0.772 133 E HN 0.311 nan 8.360 nan 0.000 0.479 134 K N 0.463 120.876 120.400 0.022 0.000 2.116 134 K HA -0.077 4.245 4.320 0.002 0.000 0.203 134 K C 2.041 178.659 176.600 0.031 0.000 1.052 134 K CA 0.336 56.636 56.287 0.022 0.000 0.952 134 K CB 0.072 32.581 32.500 0.016 0.000 0.729 134 K HN 0.024 nan 8.250 nan 0.000 0.446 135 L N 2.167 123.412 121.223 0.036 0.000 2.012 135 L HA -0.187 4.154 4.340 0.002 0.000 0.210 135 L C 2.089 178.997 176.870 0.063 0.000 1.073 135 L CA 1.909 56.779 54.840 0.050 0.000 0.748 135 L CB -0.581 41.508 42.059 0.051 0.000 0.891 135 L HN 0.246 nan 8.230 nan 0.000 0.431 136 E N -1.218 119.014 120.200 0.054 0.000 2.049 136 E HA -0.288 4.064 4.350 0.002 0.000 0.198 136 E C 2.314 178.940 176.600 0.044 0.000 1.007 136 E CA 1.727 58.159 56.400 0.054 0.000 0.809 136 E CB -0.327 29.397 29.700 0.040 0.000 0.749 136 E HN 0.535 nan 8.360 nan 0.000 0.450 137 S N -0.520 115.200 115.700 0.033 0.000 2.370 137 S HA -0.126 4.345 4.470 0.002 0.000 0.226 137 S C 1.895 176.512 174.600 0.028 0.000 1.033 137 S CA 1.216 59.429 58.200 0.023 0.000 1.011 137 S CB -0.169 63.042 63.200 0.018 0.000 0.852 137 S HN 0.290 nan 8.310 nan 0.000 0.457 138 L N 0.480 121.728 121.223 0.041 0.000 2.162 138 L HA 0.139 4.481 4.340 0.002 0.000 0.205 138 L C 2.179 179.096 176.870 0.078 0.000 1.086 138 L CA 0.578 55.447 54.840 0.049 0.000 0.778 138 L CB -0.298 41.789 42.059 0.047 0.000 0.928 138 L HN 0.291 nan 8.230 nan 0.000 0.446 139 L N -0.155 121.135 121.223 0.110 0.000 2.291 139 L HA 0.011 4.352 4.340 0.002 0.000 0.214 139 L C 1.566 178.494 176.870 0.097 0.000 1.120 139 L CA 0.760 55.726 54.840 0.210 0.000 0.799 139 L CB -0.728 41.500 42.059 0.282 0.000 0.925 139 L HN 0.532 nan 8.230 nan 0.000 0.446 140 G N 0.287 109.099 108.800 0.021 0.000 2.187 140 G HA2 -0.326 3.635 3.960 0.002 0.000 0.261 140 G HA3 -0.326 3.635 3.960 0.002 0.000 0.261 140 G C 0.208 175.037 174.900 -0.119 0.000 1.000 140 G CA 0.390 45.456 45.100 -0.057 0.000 0.718 140 G HN 0.531 nan 8.290 nan 0.000 0.519 141 C N -1.458 117.802 119.300 -0.067 0.000 3.154 141 C HA 0.918 5.379 4.460 0.002 0.000 0.312 141 C C 0.747 175.752 174.990 0.025 0.000 1.349 141 C CA -0.215 58.766 59.018 -0.061 0.000 1.518 141 C CB 1.511 29.186 27.740 -0.108 0.000 1.934 141 C HN 1.487 nan 8.230 nan 0.000 0.462 142 S N 0.660 116.377 115.700 0.029 0.000 2.549 142 S HA 0.564 5.035 4.470 0.002 0.000 0.279 142 S C -0.559 174.081 174.600 0.068 0.000 1.321 142 S CA -0.169 58.058 58.200 0.045 0.000 1.054 142 S CB 0.135 63.361 63.200 0.043 0.000 0.899 142 S HN 1.151 nan 8.310 nan 0.000 0.497 143 V N 6.675 126.627 119.914 0.063 0.000 2.409 143 V HA 0.448 4.569 4.120 0.002 0.000 0.290 143 V C -0.408 175.719 176.094 0.056 0.000 1.017 143 V CA -0.535 61.807 62.300 0.070 0.000 0.841 143 V CB 1.144 33.010 31.823 0.072 0.000 1.003 143 V HN 0.878 nan 8.190 nan 0.000 0.426 144 I N 7.193 127.796 120.570 0.056 0.000 2.354 144 I HA 0.381 4.552 4.170 0.002 0.000 0.286 144 I C -2.480 173.662 176.117 0.042 0.000 1.007 144 I CA -2.079 59.248 61.300 0.044 0.000 1.167 144 I CB 2.412 40.436 38.000 0.040 0.000 1.320 144 I HN 0.369 nan 8.210 nan 0.000 0.458 145 P HA 0.223 nan 4.420 nan 0.000 0.267 145 P C -0.783 176.531 177.300 0.023 0.000 1.205 145 P CA 0.204 63.324 63.100 0.032 0.000 0.765 145 P CB 0.426 32.141 31.700 0.025 0.000 0.828 146 I N -0.682 119.905 120.570 0.028 0.000 3.006 146 I HA 0.507 4.678 4.170 0.002 0.000 0.306 146 I C -1.285 174.840 176.117 0.013 0.000 1.250 146 I CA -1.239 60.068 61.300 0.011 0.000 0.996 146 I CB 2.657 40.667 38.000 0.017 0.000 1.261 146 I HN 0.110 nan 8.210 nan 0.000 0.442 147 Q N 3.372 123.146 119.800 -0.044 0.000 2.523 147 Q HA 0.530 4.872 4.340 0.002 0.000 0.251 147 Q C 0.531 176.406 176.000 -0.208 0.000 1.033 147 Q CA -0.500 55.230 55.803 -0.121 0.000 0.746 147 Q CB 2.036 30.613 28.738 -0.267 0.000 1.189 147 Q HN 0.864 nan 8.270 nan 0.000 0.508 148 A N 2.290 125.113 122.820 0.005 0.000 1.902 148 A HA -0.231 4.090 4.320 0.002 0.000 0.217 148 A C 1.729 179.322 177.584 0.016 0.000 1.181 148 A CA 1.721 53.777 52.037 0.031 0.000 0.623 148 A CB -0.644 18.421 19.000 0.109 0.000 0.818 148 A HN 0.884 nan 8.150 nan 0.000 0.443 149 H N -0.481 118.598 119.070 0.015 0.000 2.541 149 H HA 0.006 4.564 4.556 0.003 0.000 0.289 149 H C 0.597 175.927 175.328 0.002 0.000 1.054 149 H CA 1.483 57.538 56.048 0.011 0.000 1.250 149 H CB -0.233 29.538 29.762 0.015 0.000 1.369 149 H HN 0.528 nan 8.280 nan 0.000 0.578 150 K N -0.016 120.181 120.400 -0.338 0.000 2.501 150 K HA 0.080 4.401 4.320 0.002 0.000 0.204 150 K C 0.111 176.621 176.600 -0.150 0.000 1.067 150 K CA -0.307 55.845 56.287 -0.226 0.000 1.060 150 K CB 0.725 33.043 32.500 -0.304 0.000 0.873 150 K HN 0.066 nan 8.250 nan 0.000 0.540 151 N N 1.446 120.068 118.700 -0.129 0.000 2.753 151 N HA -0.180 4.561 4.740 0.002 0.000 0.251 151 N C -0.601 174.856 175.510 -0.089 0.000 1.097 151 N CA 0.730 53.725 53.050 -0.092 0.000 0.786 151 N CB -0.831 37.613 38.487 -0.072 0.000 1.137 151 N HN 0.310 nan 8.380 nan 0.000 0.566 152 I N 0.325 120.832 120.570 -0.105 0.000 2.352 152 I HA 0.270 4.441 4.170 0.002 0.000 0.290 152 I C 1.606 177.690 176.117 -0.055 0.000 1.036 152 I CA 0.729 61.983 61.300 -0.077 0.000 1.336 152 I CB 1.072 39.023 38.000 -0.082 0.000 1.407 152 I HN 0.262 nan 8.210 nan 0.000 0.497 153 G N 5.309 114.085 108.800 -0.040 0.000 2.284 153 G HA2 -0.250 3.711 3.960 0.002 0.000 0.216 153 G HA3 -0.250 3.711 3.960 0.002 0.000 0.216 153 G C 0.941 175.824 174.900 -0.030 0.000 1.009 153 G CA -0.056 45.029 45.100 -0.025 0.000 0.625 153 G HN 0.469 nan 8.290 nan 0.000 0.501 154 I N 2.177 122.718 120.570 -0.049 0.000 2.181 154 I HA -0.177 3.994 4.170 0.002 0.000 0.247 154 I C 0.390 176.462 176.117 -0.075 0.000 1.081 154 I CA 2.555 63.811 61.300 -0.074 0.000 1.340 154 I CB -2.199 35.737 38.000 -0.106 0.000 1.036 154 I HN 0.249 nan 8.210 nan 0.000 0.417 155 P HA -0.051 nan 4.420 nan 0.000 0.214 155 P C 1.802 179.088 177.300 -0.024 0.000 1.162 155 P CA 1.943 65.017 63.100 -0.044 0.000 0.874 155 P CB -0.067 31.614 31.700 -0.031 0.000 0.784 156 A N -0.296 122.517 122.820 -0.013 0.000 1.917 156 A HA -0.221 4.100 4.320 0.002 0.000 0.219 156 A C 2.195 179.780 177.584 0.003 0.000 1.182 156 A CA 1.975 54.014 52.037 0.003 0.000 0.633 156 A CB -1.788 17.217 19.000 0.008 0.000 0.819 156 A HN 0.208 nan 8.150 nan 0.000 0.448 157 L N -0.458 120.763 121.223 -0.004 0.000 2.056 157 L HA -0.178 4.163 4.340 0.002 0.000 0.207 157 L C 2.431 179.304 176.870 0.005 0.000 1.078 157 L CA 2.326 57.170 54.840 0.006 0.000 0.749 157 L CB -0.729 41.334 42.059 0.006 0.000 0.901 157 L HN 0.515 nan 8.230 nan 0.000 0.433 158 Q N -0.714 119.075 119.800 -0.018 0.000 1.998 158 Q HA -0.295 4.046 4.340 0.002 0.000 0.209 158 Q C 2.274 178.269 176.000 -0.008 0.000 1.002 158 Q CA 2.295 58.101 55.803 0.004 0.000 0.858 158 Q CB -0.367 28.348 28.738 -0.038 0.000 0.932 158 Q HN 0.550 nan 8.270 nan 0.000 0.416 159 Q N -0.030 119.753 119.800 -0.029 0.000 2.077 159 Q HA -0.180 4.161 4.340 0.002 0.000 0.206 159 Q C 2.190 178.095 176.000 -0.159 0.000 0.989 159 Q CA 1.634 57.391 55.803 -0.077 0.000 0.853 159 Q CB -0.732 28.004 28.738 -0.004 0.000 0.907 159 Q HN 0.270 nan 8.270 nan 0.000 0.418 160 S N -0.108 115.561 115.700 -0.051 0.000 2.469 160 S HA -0.049 4.422 4.470 0.002 0.000 0.238 160 S C 1.894 176.456 174.600 -0.064 0.000 0.998 160 S CA 0.372 58.558 58.200 -0.023 0.000 0.957 160 S CB -0.043 63.173 63.200 0.028 0.000 0.764 160 S HN 0.292 nan 8.310 nan 0.000 0.514 161 L N 0.644 121.825 121.223 -0.070 0.000 2.072 161 L HA -0.037 4.304 4.340 0.002 0.000 0.205 161 L C 2.148 178.933 176.870 -0.142 0.000 1.079 161 L CA 0.503 55.313 54.840 -0.051 0.000 0.752 161 L CB -0.405 41.671 42.059 0.028 0.000 0.906 161 L HN 0.320 nan 8.230 nan 0.000 0.436 162 L N -0.270 120.782 121.223 -0.286 0.000 2.051 162 L HA -0.260 4.081 4.340 0.002 0.000 0.214 162 L C 1.788 178.472 176.870 -0.311 0.000 1.076 162 L CA 2.008 56.601 54.840 -0.412 0.000 0.758 162 L CB -1.627 40.076 42.059 -0.593 0.000 0.890 162 L HN 0.455 nan 8.230 nan 0.000 0.433 163 H N -3.306 115.735 119.070 -0.047 0.000 2.524 163 H HA 0.154 4.711 4.556 0.002 0.000 0.299 163 H C 0.630 175.943 175.328 -0.025 0.000 1.074 163 H CA -0.441 55.586 56.048 -0.036 0.000 1.115 163 H CB -0.137 29.611 29.762 -0.024 0.000 1.522 163 H HN 0.118 nan 8.280 nan 0.000 0.543 164 C N 1.483 120.795 119.300 0.020 0.000 2.484 164 C HA 0.205 4.666 4.460 0.002 0.000 0.494 164 C C 1.720 176.714 174.990 0.008 0.000 1.052 164 C CA 0.085 59.113 59.018 0.017 0.000 1.307 164 C CB -1.958 25.788 27.740 0.011 0.000 1.464 164 C HN 0.659 nan 8.230 nan 0.000 0.564 165 S N 1.669 117.376 115.700 0.011 0.000 2.506 165 S HA 0.211 4.682 4.470 0.002 0.000 0.219 165 S C 0.577 175.167 174.600 -0.016 0.000 1.031 165 S CA 0.382 58.581 58.200 -0.001 0.000 0.911 165 S CB 0.057 63.262 63.200 0.008 0.000 0.812 165 S HN 0.848 nan 8.310 nan 0.000 0.497 166 Q N 2.471 122.256 119.800 -0.025 0.000 2.322 166 Q HA 0.278 4.619 4.340 0.002 0.000 0.265 166 Q C -0.820 175.140 176.000 -0.067 0.000 0.985 166 Q CA -0.646 55.131 55.803 -0.044 0.000 0.849 166 Q CB 1.943 30.654 28.738 -0.046 0.000 1.274 166 Q HN 0.463 nan 8.270 nan 0.000 0.449 167 K N 1.840 122.194 120.400 -0.077 0.000 2.276 167 K HA 0.232 4.553 4.320 0.002 0.000 0.259 167 K C -0.281 176.226 176.600 -0.156 0.000 1.001 167 K CA -0.251 55.974 56.287 -0.103 0.000 0.927 167 K CB 0.642 33.086 32.500 -0.094 0.000 0.969 167 K HN 0.356 nan 8.250 nan 0.000 0.490 168 I N 2.035 122.470 120.570 -0.226 0.000 2.359 168 I HA 0.182 4.353 4.170 0.002 0.000 0.294 168 I C 0.393 176.317 176.117 -0.321 0.000 0.987 168 I CA -0.822 60.256 61.300 -0.369 0.000 1.225 168 I CB 1.251 38.819 38.000 -0.721 0.000 1.366 168 I HN 0.627 nan 8.210 nan 0.000 0.466 169 K N 6.196 126.439 120.400 -0.262 0.000 2.448 169 K HA 0.224 4.545 4.320 0.002 0.000 0.278 169 K C -2.263 174.242 176.600 -0.158 0.000 1.009 169 K CA -1.240 54.937 56.287 -0.185 0.000 0.995 169 K CB -0.038 32.390 32.500 -0.120 0.000 0.917 169 K HN 0.287 nan 8.250 nan 0.000 0.481 170 P HA -0.005 nan 4.420 nan 0.000 0.270 170 P C -0.273 177.078 177.300 0.085 0.000 1.223 170 P CA -0.108 63.005 63.100 0.022 0.000 0.785 170 P CB 0.458 32.152 31.700 -0.010 0.000 0.923 171 L N 1.671 122.995 121.223 0.170 0.000 2.499 171 L HA 0.032 4.373 4.340 0.002 0.000 0.273 171 L C 1.011 177.926 176.870 0.076 0.000 1.195 171 L CA 0.005 54.919 54.840 0.122 0.000 0.882 171 L CB -0.014 42.103 42.059 0.096 0.000 1.133 171 L HN 0.275 nan 8.230 nan 0.000 0.483 172 K N 4.190 124.625 120.400 0.058 0.000 2.338 172 K HA 0.333 4.654 4.320 0.002 0.000 0.290 172 K C -0.668 175.955 176.600 0.038 0.000 1.069 172 K CA 0.055 56.371 56.287 0.048 0.000 0.941 172 K CB 0.185 32.707 32.500 0.038 0.000 1.023 172 K HN 0.370 nan 8.250 nan 0.000 0.477 173 L N 2.239 123.481 121.223 0.032 0.000 2.375 173 L HA 0.278 4.619 4.340 0.002 0.000 0.271 173 L C 0.402 177.286 176.870 0.023 0.000 1.107 173 L CA -0.712 54.141 54.840 0.021 0.000 0.806 173 L CB 1.613 43.675 42.059 0.005 0.000 1.146 173 L HN 0.523 nan 8.230 nan 0.000 0.447 174 S N 3.217 118.932 115.700 0.025 0.000 2.409 174 S HA 0.532 5.003 4.470 0.002 0.000 0.308 174 S C -0.433 174.178 174.600 0.019 0.000 1.080 174 S CA -0.463 57.751 58.200 0.024 0.000 1.081 174 S CB -0.402 62.816 63.200 0.029 0.000 1.009 174 S HN 0.351 nan 8.310 nan 0.000 0.502 175 L N 3.313 124.543 121.223 0.013 0.000 2.323 175 L HA 0.561 4.902 4.340 0.002 0.000 0.265 175 L C 0.459 177.331 176.870 0.004 0.000 1.012 175 L CA -0.871 53.972 54.840 0.006 0.000 0.820 175 L CB 2.306 44.363 42.059 -0.004 0.000 1.334 175 L HN 0.636 nan 8.230 nan 0.000 0.427 176 S N -0.053 115.647 115.700 0.000 0.000 2.584 176 S HA 0.092 4.563 4.470 0.002 0.000 0.270 176 S C 1.262 175.859 174.600 -0.004 0.000 1.346 176 S CA -0.332 57.868 58.200 -0.001 0.000 1.018 176 S CB 1.257 64.456 63.200 -0.002 0.000 0.899 176 S HN 0.534 nan 8.310 nan 0.000 0.542 177 V N -0.207 119.706 119.914 -0.003 0.000 2.332 177 V HA -0.114 4.007 4.120 0.002 0.000 0.248 177 V C 2.571 178.659 176.094 -0.009 0.000 1.055 177 V CA 1.894 64.192 62.300 -0.004 0.000 1.038 177 V CB -2.051 29.771 31.823 -0.001 0.000 0.651 177 V HN 1.032 nan 8.190 nan 0.000 0.450 178 A N 0.983 123.797 122.820 -0.010 0.000 1.865 178 A HA 0.004 4.325 4.320 0.002 0.000 0.217 178 A C 2.564 180.136 177.584 -0.021 0.000 1.191 178 A CA 2.930 54.959 52.037 -0.014 0.000 0.623 178 A CB -1.334 17.659 19.000 -0.012 0.000 0.826 178 A HN 1.034 nan 8.150 nan 0.000 0.444 179 A N -1.043 121.764 122.820 -0.021 0.000 1.908 179 A HA -0.225 4.096 4.320 0.002 0.000 0.218 179 A C 2.183 179.745 177.584 -0.038 0.000 1.181 179 A CA 2.247 54.266 52.037 -0.030 0.000 0.627 179 A CB -0.601 18.385 19.000 -0.024 0.000 0.818 179 A HN 0.592 nan 8.150 nan 0.000 0.445 180 Q N -0.576 119.207 119.800 -0.028 0.000 2.050 180 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 180 Q C 2.247 178.226 176.000 -0.034 0.000 0.980 180 Q CA 2.170 57.955 55.803 -0.030 0.000 0.840 180 Q CB -0.340 28.390 28.738 -0.014 0.000 0.898 180 Q HN 0.724 nan 8.270 nan 0.000 0.424 181 Q N -0.290 119.495 119.800 -0.025 0.000 2.084 181 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 181 Q C 2.037 178.018 176.000 -0.033 0.000 0.978 181 Q CA 1.523 57.312 55.803 -0.023 0.000 0.844 181 Q CB -0.316 28.413 28.738 -0.015 0.000 0.898 181 Q HN 0.624 nan 8.270 nan 0.000 0.426 182 I N 0.288 120.834 120.570 -0.039 0.000 2.208 182 I HA -0.272 3.899 4.170 0.002 0.000 0.245 182 I C 1.854 177.929 176.117 -0.070 0.000 1.097 182 I CA 1.513 62.784 61.300 -0.048 0.000 1.363 182 I CB -0.786 37.185 38.000 -0.049 0.000 1.051 182 I HN 0.273 nan 8.210 nan 0.000 0.413 183 L N 0.920 122.090 121.223 -0.089 0.000 2.131 183 L HA -0.221 4.120 4.340 0.002 0.000 0.210 183 L C 2.232 179.025 176.870 -0.129 0.000 1.092 183 L CA 1.882 56.642 54.840 -0.134 0.000 0.759 183 L CB -0.738 41.223 42.059 -0.164 0.000 0.903 183 L HN 0.388 nan 8.230 nan 0.000 0.435 184 N N -0.553 118.098 118.700 -0.082 0.000 2.171 184 N HA -0.157 4.584 4.740 0.002 0.000 0.184 184 N C 1.336 176.826 175.510 -0.033 0.000 1.021 184 N CA 1.045 54.064 53.050 -0.052 0.000 0.854 184 N CB 0.020 38.494 38.487 -0.022 0.000 0.994 184 N HN 0.220 nan 8.380 nan 0.000 0.426 185 D N 0.585 120.966 120.400 -0.031 0.000 2.144 185 D HA -0.088 4.553 4.640 0.002 0.000 0.200 185 D C 1.921 178.212 176.300 -0.015 0.000 0.978 185 D CA 0.467 54.458 54.000 -0.015 0.000 0.833 185 D CB -0.265 40.526 40.800 -0.014 0.000 0.961 185 D HN 0.101 nan 8.370 nan 0.000 0.470 186 L N 1.567 122.766 121.223 -0.040 0.000 2.017 186 L HA -0.133 4.209 4.340 0.002 0.000 0.208 186 L C 2.119 178.973 176.870 -0.026 0.000 1.073 186 L CA 1.797 56.611 54.840 -0.044 0.000 0.745 186 L CB -0.813 41.191 42.059 -0.092 0.000 0.894 186 L HN -0.004 nan 8.230 nan 0.000 0.432 187 E N -0.441 119.729 120.200 -0.050 0.000 2.070 187 E HA -0.297 4.054 4.350 0.002 0.000 0.197 187 E C 1.881 178.510 176.600 0.048 0.000 1.004 187 E CA 2.028 58.420 56.400 -0.014 0.000 0.805 187 E CB -0.147 29.523 29.700 -0.051 0.000 0.744 187 E HN 0.718 nan 8.360 nan 0.000 0.451 188 N N -0.284 118.439 118.700 0.037 0.000 2.142 188 N HA -0.147 4.594 4.740 0.002 0.000 0.186 188 N C 2.020 177.571 175.510 0.069 0.000 1.023 188 N CA 0.796 53.879 53.050 0.055 0.000 0.852 188 N CB -0.008 38.502 38.487 0.039 0.000 0.998 188 N HN 0.115 nan 8.380 nan 0.000 0.424 189 Q N 0.886 120.721 119.800 0.059 0.000 2.061 189 Q HA -0.120 4.222 4.340 0.002 0.000 0.204 189 Q C 2.210 178.288 176.000 0.129 0.000 0.984 189 Q CA 1.188 57.036 55.803 0.076 0.000 0.846 189 Q CB -0.433 28.338 28.738 0.056 0.000 0.902 189 Q HN 0.476 nan 8.270 nan 0.000 0.421 190 L N 0.206 121.516 121.223 0.146 0.000 2.083 190 L HA -0.187 4.154 4.340 0.002 0.000 0.209 190 L C 2.340 179.399 176.870 0.315 0.000 1.083 190 L CA 0.586 55.579 54.840 0.255 0.000 0.752 190 L CB -0.382 41.782 42.059 0.175 0.000 0.899 190 L HN 0.218 nan 8.230 nan 0.000 0.433 191 I N -1.043 119.651 120.570 0.208 0.000 2.179 191 I HA -0.287 3.884 4.170 0.002 0.000 0.242 191 I C 2.719 178.918 176.117 0.137 0.000 1.088 191 I CA 1.361 62.767 61.300 0.177 0.000 1.357 191 I CB -0.927 37.148 38.000 0.124 0.000 1.051 191 I HN 0.212 nan 8.210 nan 0.000 0.409 192 S N 0.628 116.398 115.700 0.116 0.000 2.400 192 S HA -0.161 4.310 4.470 0.002 0.000 0.232 192 S C 1.688 176.334 174.600 0.077 0.000 1.025 192 S CA 1.339 59.588 58.200 0.081 0.000 0.993 192 S CB -0.103 63.139 63.200 0.070 0.000 0.808 192 S HN 0.401 nan 8.310 nan 0.000 0.478 193 K N -0.069 120.402 120.400 0.118 0.000 2.458 193 K HA 0.205 4.526 4.320 0.002 0.000 0.194 193 K C 1.035 177.628 176.600 -0.011 0.000 1.024 193 K CA 0.532 56.869 56.287 0.083 0.000 1.108 193 K CB 0.185 32.783 32.500 0.163 0.000 0.846 193 K HN 0.434 nan 8.250 nan 0.000 0.518 194 G N 1.248 110.055 108.800 0.012 0.000 2.130 194 G HA2 -0.274 3.687 3.960 0.002 0.000 0.216 194 G HA3 -0.274 3.687 3.960 0.002 0.000 0.216 194 G C -0.352 174.465 174.900 -0.138 0.000 0.999 194 G CA -0.432 44.630 45.100 -0.064 0.000 0.686 194 G HN 0.270 nan 8.290 nan 0.000 0.515 195 Y N 0.726 121.043 120.300 0.028 0.000 2.411 195 Y HA 0.391 4.942 4.550 0.002 0.000 0.333 195 Y C 1.317 177.246 175.900 0.049 0.000 1.186 195 Y CA 0.015 58.131 58.100 0.026 0.000 1.381 195 Y CB 0.679 39.227 38.460 0.147 0.000 1.273 195 Y HN 0.026 nan 8.280 nan 0.000 0.546 196 K N 2.544 123.044 120.400 0.167 0.000 2.494 196 K HA -0.175 4.146 4.320 0.002 0.000 0.273 196 K C 0.945 177.680 176.600 0.225 0.000 0.970 196 K CA 0.158 56.526 56.287 0.136 0.000 0.963 196 K CB 0.452 32.998 32.500 0.077 0.000 0.913 196 K HN 0.843 nan 8.250 nan 0.000 0.502 197 N N 1.665 120.459 118.700 0.156 0.000 2.028 197 N HA -0.184 4.557 4.740 0.002 0.000 0.194 197 N C 1.526 177.154 175.510 0.196 0.000 1.050 197 N CA 2.376 55.522 53.050 0.159 0.000 0.848 197 N CB -0.440 38.108 38.487 0.101 0.000 1.038 197 N HN 0.652 nan 8.380 nan 0.000 0.423 198 S N 0.118 115.912 115.700 0.156 0.000 2.389 198 S HA -0.222 4.249 4.470 0.002 0.000 0.231 198 S C 2.101 176.842 174.600 0.235 0.000 1.052 198 S CA 1.303 59.593 58.200 0.150 0.000 1.053 198 S CB -1.184 62.065 63.200 0.082 0.000 0.886 198 S HN 0.443 nan 8.310 nan 0.000 0.456 199 F N 2.821 122.845 119.950 0.123 0.000 2.293 199 F HA 0.188 4.715 4.527 0.001 0.000 0.300 199 F C 2.453 178.385 175.800 0.220 0.000 1.086 199 F CA 0.411 58.505 58.000 0.157 0.000 1.375 199 F CB -0.707 38.347 39.000 0.091 0.000 1.045 199 F HN 0.289 nan 8.300 nan 0.000 0.516 200 A N -0.318 122.727 122.820 0.376 0.000 1.858 200 A HA -0.251 4.070 4.320 0.002 0.000 0.216 200 A C 2.108 179.795 177.584 0.172 0.000 1.190 200 A CA 1.691 53.892 52.037 0.273 0.000 0.617 200 A CB -1.702 17.451 19.000 0.255 0.000 0.827 200 A HN 0.573 nan 8.150 nan 0.000 0.443 201 Y N -1.352 119.001 120.300 0.088 0.000 2.114 201 Y HA -0.348 4.203 4.550 0.001 0.000 0.282 201 Y C 2.345 178.261 175.900 0.027 0.000 1.165 201 Y CA 2.586 60.716 58.100 0.049 0.000 1.148 201 Y CB -0.473 38.023 38.460 0.060 0.000 0.972 201 Y HN 0.468 nan 8.280 nan 0.000 0.504 202 Y N -0.970 119.442 120.300 0.186 0.000 2.200 202 Y HA -0.254 4.297 4.550 0.001 0.000 0.290 202 Y C 2.077 177.916 175.900 -0.101 0.000 1.137 202 Y CA 1.695 59.828 58.100 0.056 0.000 1.163 202 Y CB -0.843 37.572 38.460 -0.074 0.000 0.988 202 Y HN 0.219 nan 8.280 nan 0.000 0.518 203 F N 0.673 120.391 119.950 -0.387 0.000 2.259 203 F HA -0.114 4.414 4.527 0.001 0.000 0.298 203 F C 2.782 178.368 175.800 -0.356 0.000 1.088 203 F CA 1.238 58.943 58.000 -0.491 0.000 1.358 203 F CB -0.859 37.798 39.000 -0.572 0.000 1.040 203 F HN 0.224 nan 8.300 nan 0.000 0.505 204 S N 0.095 115.646 115.700 -0.249 0.000 2.356 204 S HA -0.210 4.262 4.470 0.002 0.000 0.223 204 S C 2.190 176.575 174.600 -0.359 0.000 1.032 204 S CA 1.046 59.065 58.200 -0.301 0.000 1.005 204 S CB -0.451 62.593 63.200 -0.259 0.000 0.867 204 S HN 0.234 nan 8.310 nan 0.000 0.449 205 R N 1.213 121.482 120.500 -0.386 0.000 2.081 205 R HA 0.236 4.577 4.340 0.002 0.000 0.235 205 R C 2.599 178.683 176.300 -0.360 0.000 1.131 205 R CA 1.443 57.337 56.100 -0.344 0.000 0.960 205 R CB -0.746 29.380 30.300 -0.289 0.000 0.856 205 R HN 0.380 nan 8.270 nan 0.000 0.436 206 R N -0.098 120.114 120.500 -0.479 0.000 2.096 206 R HA 0.010 4.351 4.340 0.002 0.000 0.235 206 R C 2.077 178.137 176.300 -0.400 0.000 1.127 206 R CA 1.076 56.903 56.100 -0.455 0.000 0.968 206 R CB -0.456 29.509 30.300 -0.558 0.000 0.861 206 R HN 0.169 nan 8.270 nan 0.000 0.440 207 L N -0.745 120.175 121.223 -0.505 0.000 2.027 207 L HA -0.098 4.244 4.340 0.002 0.000 0.206 207 L C 2.369 179.071 176.870 -0.280 0.000 1.074 207 L CA 1.292 55.862 54.840 -0.449 0.000 0.745 207 L CB -0.541 41.186 42.059 -0.553 0.000 0.898 207 L HN 0.249 nan 8.230 nan 0.000 0.433 208 A N -0.147 122.520 122.820 -0.255 0.000 2.076 208 A HA -0.210 4.111 4.320 0.002 0.000 0.220 208 A C 1.761 179.260 177.584 -0.142 0.000 1.160 208 A CA 1.541 53.471 52.037 -0.179 0.000 0.653 208 A CB -0.456 18.440 19.000 -0.174 0.000 0.801 208 A HN 0.528 nan 8.150 nan 0.000 0.455 209 E N -0.749 119.356 120.200 -0.157 0.000 2.368 209 E HA 0.342 4.693 4.350 0.002 0.000 0.188 209 E C 0.763 177.302 176.600 -0.101 0.000 1.061 209 E CA 0.060 56.397 56.400 -0.106 0.000 0.933 209 E CB -0.248 29.391 29.700 -0.101 0.000 1.091 209 E HN 0.602 nan 8.360 nan 0.000 0.458 210 G N 3.090 111.815 108.800 -0.124 0.000 2.393 210 G HA2 -0.322 3.639 3.960 0.002 0.000 0.299 210 G HA3 -0.322 3.639 3.960 0.002 0.000 0.299 210 G C -0.369 174.471 174.900 -0.101 0.000 0.990 210 G CA 0.694 45.729 45.100 -0.108 0.000 1.118 210 G HN 0.432 nan 8.290 nan 0.000 0.513 211 D N -0.683 119.631 120.400 -0.144 0.000 2.383 211 D HA 0.454 5.095 4.640 0.002 0.000 0.252 211 D C 1.729 177.978 176.300 -0.086 0.000 1.166 211 D CA 0.571 54.504 54.000 -0.112 0.000 0.879 211 D CB 0.595 41.309 40.800 -0.145 0.000 1.164 211 D HN 0.031 nan 8.370 nan 0.000 0.462 212 T N 3.202 117.736 114.554 -0.033 0.000 2.674 212 T HA -0.099 4.252 4.350 0.002 0.000 0.265 212 T C 0.901 175.625 174.700 0.040 0.000 1.039 212 T CA 0.416 62.516 62.100 -0.001 0.000 1.150 212 T CB -0.135 68.739 68.868 0.010 0.000 0.864 212 T HN 0.252 nan 8.240 nan 0.000 0.427 236 V N 1.940 121.859 119.914 0.008 0.000 2.307 236 V HA -0.067 4.054 4.120 0.002 0.000 0.245 236 V C 2.787 178.907 176.094 0.044 0.000 1.045 236 V CA 2.091 64.409 62.300 0.031 0.000 1.024 236 V CB -0.883 30.952 31.823 0.021 0.000 0.651 236 V HN 0.518 nan 8.190 nan 0.000 0.449 237 L N -0.560 120.677 121.223 0.024 0.000 2.191 237 L HA -0.092 4.249 4.340 0.002 0.000 0.212 237 L C 2.076 178.965 176.870 0.031 0.000 1.103 237 L CA 1.804 56.661 54.840 0.028 0.000 0.769 237 L CB -0.884 41.182 42.059 0.012 0.000 0.908 237 L HN 0.178 nan 8.230 nan 0.000 0.438 238 L N 0.044 121.276 121.223 0.015 0.000 2.093 238 L HA -0.092 4.249 4.340 0.002 0.000 0.208 238 L C 2.929 179.816 176.870 0.029 0.000 1.085 238 L CA 1.091 55.931 54.840 -0.001 0.000 0.755 238 L CB -1.119 40.918 42.059 -0.038 0.000 0.904 238 L HN 0.477 nan 8.230 nan 0.000 0.435 239 A N 0.272 123.146 122.820 0.089 0.000 1.865 239 A HA -0.250 4.071 4.320 0.002 0.000 0.217 239 A C 1.966 179.738 177.584 0.313 0.000 1.191 239 A CA 2.055 54.217 52.037 0.209 0.000 0.623 239 A CB -0.598 18.576 19.000 0.291 0.000 0.826 239 A HN 0.384 nan 8.150 nan 0.000 0.444 240 D N -0.007 120.542 120.400 0.249 0.000 2.123 240 D HA -0.105 4.536 4.640 0.002 0.000 0.196 240 D C 2.233 178.639 176.300 0.178 0.000 0.992 240 D CA 1.529 55.671 54.000 0.237 0.000 0.833 240 D CB -0.344 40.531 40.800 0.125 0.000 0.954 240 D HN 0.455 nan 8.370 nan 0.000 0.455 241 A N 1.125 124.003 122.820 0.098 0.000 1.902 241 A HA -0.190 4.131 4.320 0.002 0.000 0.217 241 A C 2.205 179.811 177.584 0.037 0.000 1.181 241 A CA 1.410 53.482 52.037 0.058 0.000 0.623 241 A CB -0.484 18.530 19.000 0.023 0.000 0.818 241 A HN 0.094 nan 8.150 nan 0.000 0.443 242 R N -1.679 118.811 120.500 -0.017 0.000 2.083 242 R HA -0.180 4.161 4.340 0.002 0.000 0.237 242 R C 1.951 178.202 176.300 -0.082 0.000 1.137 242 R CA 2.076 58.083 56.100 -0.155 0.000 0.951 242 R CB -0.446 29.621 30.300 -0.388 0.000 0.851 242 R HN 0.638 nan 8.270 nan 0.000 0.434 243 Y N 0.388 120.766 120.300 0.130 0.000 2.242 243 Y HA -0.180 4.371 4.550 0.001 0.000 0.291 243 Y C 2.709 178.686 175.900 0.129 0.000 1.137 243 Y CA 0.979 59.173 58.100 0.156 0.000 1.181 243 Y CB 0.019 38.564 38.460 0.141 0.000 0.989 243 Y HN 0.130 nan 8.280 nan 0.000 0.527 244 Q N 0.313 120.260 119.800 0.246 0.000 2.050 244 Q HA -0.204 4.137 4.340 0.002 0.000 0.202 244 Q C 2.177 178.274 176.000 0.163 0.000 0.980 244 Q CA 1.315 57.236 55.803 0.198 0.000 0.840 244 Q CB -0.307 28.513 28.738 0.138 0.000 0.898 244 Q HN 0.261 nan 8.270 nan 0.000 0.424 245 K N 1.150 121.613 120.400 0.106 0.000 2.026 245 K HA -0.083 4.238 4.320 0.002 0.000 0.208 245 K C 1.975 178.625 176.600 0.083 0.000 1.048 245 K CA 1.051 57.381 56.287 0.071 0.000 0.929 245 K CB -0.441 32.079 32.500 0.034 0.000 0.713 245 K HN 0.136 nan 8.250 nan 0.000 0.439 246 I N -0.319 120.309 120.570 0.097 0.000 2.179 246 I HA -0.262 3.909 4.170 0.002 0.000 0.242 246 I C 2.282 178.505 176.117 0.178 0.000 1.088 246 I CA 1.487 62.854 61.300 0.111 0.000 1.357 246 I CB -0.436 37.634 38.000 0.116 0.000 1.051 246 I HN 0.302 nan 8.210 nan 0.000 0.409 247 H N 1.377 120.516 119.070 0.114 0.000 2.289 247 H HA -0.212 4.345 4.556 0.002 0.000 0.296 247 H C 2.078 177.446 175.328 0.067 0.000 1.091 247 H CA 2.078 58.184 56.048 0.098 0.000 1.274 247 H CB -0.150 29.674 29.762 0.104 0.000 1.364 247 H HN 0.297 nan 8.280 nan 0.000 0.490 248 E N -0.853 119.362 120.200 0.025 0.000 2.147 248 E HA -0.186 4.165 4.350 0.002 0.000 0.199 248 E C 2.104 178.680 176.600 -0.041 0.000 1.005 248 E CA 1.440 57.813 56.400 -0.046 0.000 0.810 248 E CB -0.102 29.609 29.700 0.018 0.000 0.736 248 E HN 0.415 nan 8.360 nan 0.000 0.460 249 I N -0.286 120.288 120.570 0.006 0.000 2.233 249 I HA -0.215 3.956 4.170 0.002 0.000 0.243 249 I C 2.180 178.298 176.117 0.001 0.000 1.093 249 I CA 0.769 62.079 61.300 0.015 0.000 1.380 249 I CB -0.486 37.539 38.000 0.042 0.000 1.067 249 I HN -0.036 nan 8.210 nan 0.000 0.413 250 V N 0.261 120.180 119.914 0.009 0.000 2.255 250 V HA -0.352 3.769 4.120 0.002 0.000 0.247 250 V C 2.477 178.547 176.094 -0.040 0.000 1.051 250 V CA 2.595 64.903 62.300 0.014 0.000 1.018 250 V CB -1.415 30.455 31.823 0.078 0.000 0.641 250 V HN 0.453 nan 8.190 nan 0.000 0.445 251 T N 0.435 114.906 114.554 -0.139 0.000 2.699 251 T HA -0.212 4.139 4.350 0.002 0.000 0.268 251 T C 1.825 176.481 174.700 -0.074 0.000 1.036 251 T CA 1.739 63.749 62.100 -0.151 0.000 1.147 251 T CB -0.380 68.324 68.868 -0.273 0.000 0.862 251 T HN 0.312 nan 8.240 nan 0.000 0.446 252 L N -0.042 121.148 121.223 -0.056 0.000 2.291 252 L HA 0.036 4.377 4.340 0.002 0.000 0.214 252 L C 2.245 179.108 176.870 -0.012 0.000 1.120 252 L CA 0.579 55.403 54.840 -0.027 0.000 0.799 252 L CB -0.045 42.005 42.059 -0.016 0.000 0.925 252 L HN 0.143 nan 8.230 nan 0.000 0.446 253 V N -1.993 117.917 119.914 -0.008 0.000 3.359 253 V HA 0.077 4.198 4.120 0.002 0.000 0.245 253 V C 0.518 176.615 176.094 0.005 0.000 1.247 253 V CA 0.120 62.423 62.300 0.005 0.000 1.145 253 V CB 0.832 32.665 31.823 0.016 0.000 0.906 253 V HN 0.287 nan 8.190 nan 0.000 0.464 254 Q N 0.388 120.189 119.800 0.001 0.000 2.341 254 Q HA 0.302 4.643 4.340 0.002 0.000 0.268 254 Q C 0.359 176.358 176.000 -0.001 0.000 1.013 254 Q CA -0.285 55.520 55.803 0.003 0.000 0.798 254 Q CB 1.925 30.670 28.738 0.011 0.000 1.253 254 Q HN 0.316 nan 8.270 nan 0.000 0.457 255 K N 2.725 123.124 120.400 -0.002 0.000 1.975 255 K HA -0.007 4.314 4.320 0.002 0.000 0.210 255 K C 0.071 176.669 176.600 -0.003 0.000 1.041 255 K CA 0.852 57.137 56.287 -0.004 0.000 0.942 255 K CB 0.027 32.525 32.500 -0.004 0.000 0.729 255 K HN 0.668 nan 8.250 nan 0.000 0.439 256 K N 0.000 120.396 120.400 -0.006 0.000 2.780 256 K HA 0.000 4.321 4.320 0.002 0.000 0.191 256 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 256 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543