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 3agj_1_C DATA FIRST_RESID 4 DATA SEQUENCE KPHMNLVVIG HVDHGKSTLV GHLLYRLGYI EEKKLKELEE QAKSRGKESF DATA SEQUENCE KFAWILDKMK EERERGITID LTFMKFETKK YVFTIIDAPG HRDFVKNMIT DATA SEQUENCE GASQADAAIL VVSARKGEFE AGMSTEGQTR EHLLLARTMG IEQIIVAVNK DATA SEQUENCE MDAPDVNYDQ KRYEFVVSVL KKFMKGLGYQ VDKIPFIPVS AWKGDNLIER DATA SEQUENCE SPNMPWYNGP TLVEALDQLQ PPAKPVDKPL RIPVQNVYSI PGAGTVPVGR DATA SEQUENCE VETGVLRVGD KVVFMPPGVV GEVRSIEMHY QQLQQAEPGD NIGFAVRGVS DATA SEQUENCE KSDIKRGDVA GHLDKPPTVA EEFEARIFVI WHPSAITVGY TPVIHVHTAS DATA SEQUENCE VSSRIIEIKA KLDPKTGQVV EQNPQFLKAG DAAIVRFKPV KPLVVEKFSE DATA SEQUENCE IPQLGRFAMR DMNRTVGIGI VTDVKPAKVD I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.621 176.600 0.036 0.000 0.988 4 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 4 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 5 P HA -0.058 nan 4.420 nan 0.000 0.265 5 P C -0.982 176.363 177.300 0.076 0.000 1.187 5 P CA -0.079 63.086 63.100 0.108 0.000 0.766 5 P CB 0.374 32.187 31.700 0.189 0.000 0.820 6 H N 2.532 121.564 119.070 -0.064 0.000 2.482 6 H HA 0.632 5.188 4.556 0.000 0.000 0.344 6 H C -0.921 174.299 175.328 -0.179 0.000 1.151 6 H CA -0.572 55.406 56.048 -0.117 0.000 1.300 6 H CB 0.947 30.678 29.762 -0.051 0.000 1.494 6 H HN 0.338 nan 8.280 nan 0.000 0.542 7 M N 3.408 122.431 119.600 -0.961 0.000 2.413 7 M HA 0.210 4.690 4.480 0.000 0.000 0.287 7 M C -1.647 174.344 176.300 -0.516 0.000 1.186 7 M CA -0.643 54.265 55.300 -0.653 0.000 0.927 7 M CB 2.071 34.333 32.600 -0.563 0.000 1.715 7 M HN 0.578 nan 8.290 nan 0.000 0.478 8 N N 4.225 122.784 118.700 -0.234 0.000 2.419 8 N HA 0.506 5.246 4.740 0.000 0.000 0.277 8 N C -1.648 173.897 175.510 0.058 0.000 1.006 8 N CA -0.289 52.749 53.050 -0.020 0.000 0.923 8 N CB 1.987 40.503 38.487 0.049 0.000 1.140 8 N HN 0.600 nan 8.380 nan 0.000 0.488 9 L N 2.275 123.561 121.223 0.105 0.000 2.333 9 L HA 0.449 4.789 4.340 0.000 0.000 0.280 9 L C -0.636 176.251 176.870 0.028 0.000 1.004 9 L CA -0.835 54.036 54.840 0.053 0.000 0.820 9 L CB 2.137 44.205 42.059 0.016 0.000 1.247 9 L HN 0.137 nan 8.230 nan 0.000 0.416 10 V N 5.554 125.467 119.914 -0.002 0.000 2.459 10 V HA 0.479 4.599 4.120 0.000 0.000 0.295 10 V C -0.439 175.635 176.094 -0.033 0.000 1.029 10 V CA -0.414 61.870 62.300 -0.027 0.000 0.874 10 V CB 2.202 34.004 31.823 -0.034 0.000 0.985 10 V HN 0.421 nan 8.190 nan 0.000 0.438 11 V N 8.329 128.222 119.914 -0.034 0.000 2.350 11 V HA 0.512 4.632 4.120 0.000 0.000 0.276 11 V C 0.226 176.321 176.094 0.002 0.000 1.028 11 V CA -0.327 61.963 62.300 -0.016 0.000 0.860 11 V CB 0.745 32.563 31.823 -0.009 0.000 0.990 11 V HN 0.810 nan 8.190 nan 0.000 0.453 12 I N 1.571 122.160 120.570 0.032 0.000 3.170 12 I HA 1.127 5.297 4.170 0.000 0.000 0.312 12 I C 0.227 176.470 176.117 0.210 0.000 1.085 12 I CA -0.864 60.502 61.300 0.110 0.000 0.999 12 I CB 2.445 40.480 38.000 0.059 0.000 1.233 12 I HN 0.850 nan 8.210 nan 0.000 0.467 13 G N 0.543 109.602 108.800 0.431 0.000 2.340 13 G HA2 0.063 4.023 3.960 0.000 0.000 0.527 13 G HA3 0.063 4.023 3.960 0.000 0.000 0.527 13 G C -1.394 173.455 174.900 -0.085 0.000 1.381 13 G CA -0.787 44.395 45.100 0.137 0.000 1.001 13 G HN 1.215 nan 8.290 nan 0.000 0.626 14 H N -0.923 117.890 119.070 -0.428 0.000 2.983 14 H HA 0.316 4.872 4.556 0.000 0.000 0.361 14 H C 1.176 176.267 175.328 -0.394 0.000 1.145 14 H CA 1.106 56.788 56.048 -0.611 0.000 1.404 14 H CB 1.027 30.157 29.762 -1.054 0.000 1.356 14 H HN 0.878 nan 8.280 nan 0.000 0.612 15 V N 4.368 123.889 119.914 -0.655 0.000 2.557 15 V HA -0.089 4.031 4.120 0.000 0.000 0.301 15 V C 0.116 176.253 176.094 0.071 0.000 1.026 15 V CA 1.136 63.310 62.300 -0.209 0.000 1.137 15 V CB -0.224 31.459 31.823 -0.234 0.000 0.917 15 V HN 1.152 nan 8.190 nan 0.000 0.484 16 D N 3.547 124.034 120.400 0.145 0.000 2.946 16 D HA -0.207 4.434 4.640 0.000 0.000 0.202 16 D C 0.945 177.393 176.300 0.248 0.000 1.068 16 D CA 1.551 55.666 54.000 0.192 0.000 1.011 16 D CB -1.125 39.783 40.800 0.181 0.000 1.105 16 D HN 0.908 nan 8.370 nan 0.000 0.425 17 H N -0.377 118.748 119.070 0.091 0.000 2.541 17 H HA 0.209 4.765 4.556 0.000 0.000 0.289 17 H C 2.067 177.422 175.328 0.044 0.000 1.054 17 H CA 2.110 58.203 56.048 0.075 0.000 1.250 17 H CB -0.108 29.715 29.762 0.101 0.000 1.369 17 H HN 0.492 nan 8.280 nan 0.000 0.578 18 G N -0.063 108.830 108.800 0.155 0.000 2.148 18 G HA2 -0.254 3.706 3.960 0.000 0.000 0.157 18 G HA3 -0.254 3.706 3.960 0.000 0.000 0.157 18 G C 1.408 176.359 174.900 0.084 0.000 1.012 18 G CA 0.254 45.403 45.100 0.082 0.000 0.677 18 G HN 0.540 nan 8.290 nan 0.000 0.506 19 K N 0.086 120.548 120.400 0.103 0.000 2.209 19 K HA 0.056 4.376 4.320 0.000 0.000 0.204 19 K C 2.063 178.706 176.600 0.071 0.000 1.048 19 K CA 1.741 58.074 56.287 0.078 0.000 0.940 19 K CB -0.214 32.336 32.500 0.082 0.000 0.729 19 K HN 0.219 nan 8.250 nan 0.000 0.451 20 S N 1.100 116.861 115.700 0.102 0.000 2.371 20 S HA -0.109 4.361 4.470 0.000 0.000 0.221 20 S C 2.153 176.840 174.600 0.144 0.000 1.036 20 S CA 1.553 59.828 58.200 0.125 0.000 0.965 20 S CB -0.268 63.038 63.200 0.177 0.000 0.845 20 S HN 0.695 nan 8.310 nan 0.000 0.475 21 T N 1.793 116.438 114.554 0.151 0.000 2.788 21 T HA -0.100 4.251 4.350 0.000 0.000 0.268 21 T C 1.825 176.563 174.700 0.062 0.000 1.044 21 T CA 1.264 63.475 62.100 0.186 0.000 1.139 21 T CB -0.533 68.466 68.868 0.220 0.000 0.867 21 T HN 0.171 nan 8.240 nan 0.000 0.454 22 L N 1.727 122.968 121.223 0.029 0.000 1.970 22 L HA 0.010 4.350 4.340 0.000 0.000 0.212 22 L C 2.664 179.509 176.870 -0.042 0.000 1.071 22 L CA 1.758 56.579 54.840 -0.031 0.000 0.751 22 L CB -1.271 40.773 42.059 -0.026 0.000 0.889 22 L HN 0.237 nan 8.230 nan 0.000 0.432 23 V N 0.605 120.508 119.914 -0.019 0.000 2.332 23 V HA -0.240 3.880 4.120 0.000 0.000 0.248 23 V C 2.670 178.754 176.094 -0.017 0.000 1.055 23 V CA 1.779 64.044 62.300 -0.057 0.000 1.038 23 V CB -1.844 29.963 31.823 -0.027 0.000 0.651 23 V HN 0.676 nan 8.190 nan 0.000 0.450 24 G N -1.367 107.486 108.800 0.089 0.000 2.433 24 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 24 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 24 G C 1.487 176.544 174.900 0.263 0.000 1.186 24 G CA 1.259 46.487 45.100 0.213 0.000 0.779 24 G HN 0.627 nan 8.290 nan 0.000 0.543 25 H N -0.535 118.474 119.070 -0.101 0.000 2.321 25 H HA 0.066 4.622 4.556 0.000 0.000 0.300 25 H C 2.500 177.785 175.328 -0.072 0.000 1.087 25 H CA 0.768 56.605 56.048 -0.352 0.000 1.319 25 H CB -0.033 29.166 29.762 -0.939 0.000 1.379 25 H HN 0.158 nan 8.280 nan 0.000 0.501 26 L N 0.882 122.111 121.223 0.011 0.000 2.081 26 L HA -0.209 4.131 4.340 0.000 0.000 0.212 26 L C 1.931 178.756 176.870 -0.076 0.000 1.080 26 L CA 1.563 56.350 54.840 -0.089 0.000 0.754 26 L CB -0.606 41.326 42.059 -0.211 0.000 0.893 26 L HN 0.464 nan 8.230 nan 0.000 0.433 27 L N -1.781 119.411 121.223 -0.051 0.000 2.179 27 L HA -0.221 4.119 4.340 0.000 0.000 0.208 27 L C 2.461 179.475 176.870 0.240 0.000 1.096 27 L CA 0.745 55.580 54.840 -0.008 0.000 0.779 27 L CB -0.485 41.556 42.059 -0.030 0.000 0.922 27 L HN 0.273 nan 8.230 nan 0.000 0.443 28 Y N 1.019 121.415 120.300 0.160 0.000 2.092 28 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 28 Y C 2.685 178.685 175.900 0.165 0.000 1.126 28 Y CA 1.428 59.640 58.100 0.187 0.000 1.111 28 Y CB -0.235 38.374 38.460 0.248 0.000 0.987 28 Y HN -0.108 nan 8.280 nan 0.000 0.489 29 R N -0.097 120.518 120.500 0.192 0.000 2.228 29 R HA -0.183 4.157 4.340 0.000 0.000 0.259 29 R C 1.665 177.962 176.300 -0.005 0.000 1.183 29 R CA 1.428 57.556 56.100 0.045 0.000 1.002 29 R CB -0.767 29.596 30.300 0.104 0.000 0.879 29 R HN 0.370 nan 8.270 nan 0.000 0.467 30 L N -1.444 119.826 121.223 0.079 0.000 2.607 30 L HA 0.305 4.645 4.340 0.000 0.000 0.228 30 L C 1.072 177.989 176.870 0.078 0.000 1.123 30 L CA 1.267 56.200 54.840 0.155 0.000 0.890 30 L CB 0.020 42.274 42.059 0.326 0.000 1.103 30 L HN 0.439 nan 8.230 nan 0.000 0.468 31 G N -1.756 107.034 108.800 -0.018 0.000 2.131 31 G HA2 -0.363 3.597 3.960 0.000 0.000 0.223 31 G HA3 -0.363 3.597 3.960 0.000 0.000 0.223 31 G C 0.693 175.496 174.900 -0.163 0.000 0.990 31 G CA 0.418 45.428 45.100 -0.150 0.000 0.671 31 G HN 0.361 nan 8.290 nan 0.000 0.521 32 Y N -0.664 119.656 120.300 0.033 0.000 2.476 32 Y HA 0.458 5.008 4.550 0.000 0.000 0.283 32 Y C 1.601 177.556 175.900 0.092 0.000 1.109 32 Y CA 0.082 58.226 58.100 0.074 0.000 1.246 32 Y CB 0.439 38.960 38.460 0.102 0.000 1.068 32 Y HN 0.293 nan 8.280 nan 0.000 0.552 33 I N 0.837 121.566 120.570 0.264 0.000 2.353 33 I HA 0.115 4.285 4.170 0.000 0.000 0.293 33 I C -0.145 176.096 176.117 0.207 0.000 0.992 33 I CA -1.025 60.428 61.300 0.254 0.000 1.268 33 I CB 1.145 39.352 38.000 0.343 0.000 1.387 33 I HN 0.015 nan 8.210 nan 0.000 0.478 34 E N 5.333 125.621 120.200 0.148 0.000 2.354 34 E HA 0.111 4.461 4.350 0.000 0.000 0.269 34 E C 0.664 177.354 176.600 0.150 0.000 1.036 34 E CA -0.348 56.118 56.400 0.109 0.000 0.876 34 E CB 0.825 30.564 29.700 0.066 0.000 1.009 34 E HN 0.431 nan 8.360 nan 0.000 0.416 35 E N 2.465 122.751 120.200 0.143 0.000 2.058 35 E HA -0.254 4.096 4.350 0.000 0.000 0.194 35 E C 1.634 178.276 176.600 0.071 0.000 0.997 35 E CA 1.100 57.594 56.400 0.157 0.000 0.801 35 E CB -0.047 29.719 29.700 0.110 0.000 0.746 35 E HN 0.384 nan 8.360 nan 0.000 0.450 36 K N 1.422 121.851 120.400 0.049 0.000 2.063 36 K HA -0.215 4.105 4.320 0.000 0.000 0.208 36 K C 2.069 178.682 176.600 0.022 0.000 1.048 36 K CA 1.413 57.716 56.287 0.027 0.000 0.928 36 K CB -0.078 32.436 32.500 0.023 0.000 0.713 36 K HN -0.120 nan 8.250 nan 0.000 0.442 37 K N 1.124 121.546 120.400 0.037 0.000 2.057 37 K HA -0.131 4.190 4.320 0.000 0.000 0.207 37 K C 2.016 178.621 176.600 0.008 0.000 1.049 37 K CA 1.013 57.322 56.287 0.036 0.000 0.931 37 K CB -0.514 32.022 32.500 0.061 0.000 0.714 37 K HN 0.127 nan 8.250 nan 0.000 0.440 38 L N 0.728 121.940 121.223 -0.019 0.000 2.217 38 L HA 0.032 4.373 4.340 0.000 0.000 0.211 38 L C 2.241 179.018 176.870 -0.155 0.000 1.107 38 L CA 2.268 57.024 54.840 -0.140 0.000 0.783 38 L CB -0.837 41.053 42.059 -0.282 0.000 0.919 38 L HN 0.252 nan 8.230 nan 0.000 0.442 39 K N -0.306 120.043 120.400 -0.087 0.000 2.062 39 K HA -0.117 4.203 4.320 0.000 0.000 0.205 39 K C 1.860 178.432 176.600 -0.048 0.000 1.051 39 K CA 1.534 57.776 56.287 -0.075 0.000 0.941 39 K CB -0.884 31.592 32.500 -0.040 0.000 0.719 39 K HN 0.638 nan 8.250 nan 0.000 0.440 40 E N 0.588 120.777 120.200 -0.018 0.000 2.058 40 E HA -0.134 4.216 4.350 0.000 0.000 0.194 40 E C 2.210 178.824 176.600 0.024 0.000 0.997 40 E CA 1.363 57.769 56.400 0.010 0.000 0.801 40 E CB -0.380 29.335 29.700 0.026 0.000 0.746 40 E HN 0.461 nan 8.360 nan 0.000 0.450 41 L N 0.970 122.205 121.223 0.021 0.000 2.017 41 L HA -0.207 4.133 4.340 0.000 0.000 0.208 41 L C 2.768 179.617 176.870 -0.035 0.000 1.073 41 L CA 1.387 56.265 54.840 0.063 0.000 0.745 41 L CB -0.486 41.613 42.059 0.067 0.000 0.894 41 L HN 0.198 nan 8.230 nan 0.000 0.432 42 E N 0.151 120.281 120.200 -0.116 0.000 2.171 42 E HA -0.306 4.044 4.350 0.000 0.000 0.197 42 E C 2.033 178.578 176.600 -0.092 0.000 0.997 42 E CA 1.728 58.039 56.400 -0.148 0.000 0.810 42 E CB 0.102 29.699 29.700 -0.171 0.000 0.738 42 E HN 0.532 nan 8.360 nan 0.000 0.467 43 E N -0.291 119.879 120.200 -0.049 0.000 2.132 43 E HA -0.125 4.226 4.350 0.000 0.000 0.193 43 E C 2.115 178.718 176.600 0.005 0.000 0.951 43 E CA 0.169 56.556 56.400 -0.022 0.000 0.843 43 E CB 0.017 29.711 29.700 -0.009 0.000 0.807 43 E HN 0.303 nan 8.360 nan 0.000 0.467 44 Q N 0.501 120.330 119.800 0.048 0.000 2.112 44 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 44 Q C 2.166 178.241 176.000 0.126 0.000 0.987 44 Q CA 1.782 57.660 55.803 0.127 0.000 0.858 44 Q CB -0.232 28.639 28.738 0.221 0.000 0.905 44 Q HN 0.315 nan 8.270 nan 0.000 0.420 45 A N 1.216 124.006 122.820 -0.049 0.000 1.898 45 A HA -0.193 4.127 4.320 0.000 0.000 0.216 45 A C 1.944 179.417 177.584 -0.185 0.000 1.181 45 A CA 1.380 53.182 52.037 -0.393 0.000 0.620 45 A CB -0.294 18.290 19.000 -0.695 0.000 0.819 45 A HN 0.162 nan 8.150 nan 0.000 0.442 46 K N -0.406 119.934 120.400 -0.099 0.000 2.097 46 K HA -0.120 4.200 4.320 0.000 0.000 0.206 46 K C 2.398 178.987 176.600 -0.018 0.000 1.049 46 K CA 1.277 57.534 56.287 -0.050 0.000 0.933 46 K CB -0.193 32.288 32.500 -0.032 0.000 0.717 46 K HN 0.471 nan 8.250 nan 0.000 0.442 47 S N 0.589 116.292 115.700 0.005 0.000 2.402 47 S HA -0.128 4.342 4.470 0.000 0.000 0.233 47 S C 0.748 175.366 174.600 0.030 0.000 1.030 47 S CA 0.975 59.189 58.200 0.024 0.000 1.003 47 S CB 0.053 63.278 63.200 0.043 0.000 0.813 47 S HN 0.190 nan 8.310 nan 0.000 0.477 48 R N -1.110 119.413 120.500 0.039 0.000 2.705 48 R HA 0.480 4.820 4.340 0.000 0.000 0.246 48 R C 1.785 178.086 176.300 0.001 0.000 1.142 48 R CA -0.079 56.045 56.100 0.040 0.000 1.114 48 R CB -0.182 30.178 30.300 0.101 0.000 1.256 48 R HN 0.164 nan 8.270 nan 0.000 0.536 49 G N 0.923 109.723 108.800 -0.000 0.000 2.501 49 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 49 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 49 G C 0.550 175.436 174.900 -0.022 0.000 1.114 49 G CA 0.549 45.644 45.100 -0.008 0.000 0.757 49 G HN 0.244 nan 8.290 nan 0.000 0.559 50 K N 1.292 121.644 120.400 -0.080 0.000 3.277 50 K HA 0.298 4.618 4.320 0.000 0.000 0.280 50 K C 1.754 178.298 176.600 -0.095 0.000 1.182 50 K CA 0.552 56.752 56.287 -0.145 0.000 1.219 50 K CB -0.347 31.886 32.500 -0.445 0.000 1.373 50 K HN 0.499 nan 8.250 nan 0.000 0.392 51 E N 1.320 121.499 120.200 -0.034 0.000 2.070 51 E HA -0.189 4.161 4.350 0.000 0.000 0.197 51 E C 1.641 178.217 176.600 -0.040 0.000 1.004 51 E CA 2.109 58.476 56.400 -0.056 0.000 0.805 51 E CB -0.577 29.108 29.700 -0.024 0.000 0.744 51 E HN 0.459 nan 8.360 nan 0.000 0.451 52 S N -1.087 114.568 115.700 -0.074 0.000 2.720 52 S HA 0.253 4.723 4.470 0.000 0.000 0.222 52 S C 0.893 175.270 174.600 -0.373 0.000 0.958 52 S CA 0.187 58.170 58.200 -0.362 0.000 0.943 52 S CB -0.624 62.130 63.200 -0.743 0.000 0.779 52 S HN 0.416 nan 8.310 nan 0.000 0.526 53 F N 1.549 121.327 119.950 -0.286 0.000 2.639 53 F HA 0.342 4.869 4.527 0.000 0.000 0.302 53 F C 1.867 177.431 175.800 -0.394 0.000 1.097 53 F CA -0.781 57.005 58.000 -0.356 0.000 1.294 53 F CB 0.277 38.861 39.000 -0.692 0.000 1.027 53 F HN 0.004 nan 8.300 nan 0.000 0.550 54 K N 0.641 120.963 120.400 -0.130 0.000 2.032 54 K HA -0.249 4.071 4.320 0.000 0.000 0.218 54 K C 1.693 178.190 176.600 -0.173 0.000 1.054 54 K CA 2.010 58.150 56.287 -0.246 0.000 0.941 54 K CB -1.338 30.901 32.500 -0.436 0.000 0.720 54 K HN 0.294 nan 8.250 nan 0.000 0.449 55 F N 1.397 121.374 119.950 0.045 0.000 2.113 55 F HA -0.076 4.451 4.527 0.000 0.000 0.297 55 F C 2.827 178.722 175.800 0.158 0.000 1.103 55 F CA 1.032 59.060 58.000 0.047 0.000 1.248 55 F CB -0.755 38.259 39.000 0.024 0.000 0.999 55 F HN 0.071 nan 8.300 nan 0.000 0.475 56 A N -0.496 122.564 122.820 0.400 0.000 1.958 56 A HA -0.240 4.080 4.320 0.000 0.000 0.221 56 A C 1.639 179.534 177.584 0.519 0.000 1.178 56 A CA 1.608 53.897 52.037 0.421 0.000 0.642 56 A CB -1.312 17.982 19.000 0.490 0.000 0.816 56 A HN 0.568 nan 8.150 nan 0.000 0.453 57 W N 0.607 122.015 121.300 0.181 0.000 3.077 57 W HA 0.112 4.772 4.660 0.000 0.000 0.245 57 W C 1.788 178.355 176.519 0.079 0.000 1.316 57 W CA 0.038 57.451 57.345 0.113 0.000 1.537 57 W CB -0.595 28.918 29.460 0.088 0.000 1.131 57 W HN 0.542 nan 8.180 nan 0.000 0.695 58 I N -3.068 117.676 120.570 0.289 0.000 2.928 58 I HA -0.073 4.097 4.170 0.000 0.000 0.266 58 I C 1.235 177.448 176.117 0.161 0.000 1.234 58 I CA 1.026 62.443 61.300 0.194 0.000 1.483 58 I CB -0.581 37.525 38.000 0.176 0.000 1.097 58 I HN -0.103 nan 8.210 nan 0.000 0.455 59 L N 0.225 121.550 121.223 0.170 0.000 2.541 59 L HA 0.287 4.627 4.340 0.000 0.000 0.187 59 L C 0.210 177.126 176.870 0.076 0.000 1.098 59 L CA 0.497 55.409 54.840 0.120 0.000 0.846 59 L CB -0.326 41.803 42.059 0.117 0.000 1.151 59 L HN -0.053 nan 8.230 nan 0.000 0.492 60 D N 1.352 121.805 120.400 0.089 0.000 2.434 60 D HA 0.060 4.700 4.640 0.000 0.000 0.252 60 D C 0.652 176.863 176.300 -0.147 0.000 1.185 60 D CA 0.601 54.592 54.000 -0.016 0.000 0.886 60 D CB 0.875 41.689 40.800 0.022 0.000 1.148 60 D HN 0.217 nan 8.370 nan 0.000 0.483 61 K N 1.477 121.791 120.400 -0.144 0.000 2.511 61 K HA 0.187 4.507 4.320 0.000 0.000 0.209 61 K C 0.674 177.160 176.600 -0.190 0.000 1.301 61 K CA -0.172 56.015 56.287 -0.167 0.000 0.967 61 K CB 0.462 32.923 32.500 -0.065 0.000 1.109 61 K HN 0.306 nan 8.250 nan 0.000 0.561 62 M N 1.683 121.182 119.600 -0.169 0.000 2.240 62 M HA 0.016 4.496 4.480 0.000 0.000 0.317 62 M C 1.474 177.657 176.300 -0.194 0.000 1.087 62 M CA 0.477 55.684 55.300 -0.155 0.000 1.176 62 M CB 0.484 32.999 32.600 -0.141 0.000 1.439 62 M HN -0.018 nan 8.290 nan 0.000 0.452 63 K N 1.278 121.588 120.400 -0.150 0.000 2.009 63 K HA -0.222 4.098 4.320 0.000 0.000 0.210 63 K C 1.697 178.212 176.600 -0.142 0.000 1.049 63 K CA 2.106 58.306 56.287 -0.145 0.000 0.929 63 K CB -0.025 32.417 32.500 -0.096 0.000 0.714 63 K HN 0.709 nan 8.250 nan 0.000 0.440 64 E N 0.242 120.372 120.200 -0.118 0.000 2.268 64 E HA -0.176 4.175 4.350 0.000 0.000 0.195 64 E C 1.505 178.034 176.600 -0.118 0.000 0.995 64 E CA 0.925 57.266 56.400 -0.099 0.000 0.836 64 E CB 0.220 29.872 29.700 -0.079 0.000 0.763 64 E HN 0.352 nan 8.360 nan 0.000 0.491 65 E N 0.058 120.163 120.200 -0.157 0.000 2.028 65 E HA -0.120 4.230 4.350 0.000 0.000 0.190 65 E C 2.267 178.761 176.600 -0.177 0.000 0.984 65 E CA 0.610 56.918 56.400 -0.154 0.000 0.800 65 E CB 0.077 29.674 29.700 -0.171 0.000 0.758 65 E HN 0.176 nan 8.360 nan 0.000 0.448 66 R N 0.933 121.233 120.500 -0.333 0.000 2.075 66 R HA -0.092 4.248 4.340 0.000 0.000 0.232 66 R C 2.047 178.266 176.300 -0.135 0.000 1.126 66 R CA 0.882 56.688 56.100 -0.490 0.000 0.963 66 R CB -0.343 29.331 30.300 -1.044 0.000 0.858 66 R HN 0.271 nan 8.270 nan 0.000 0.435 67 E N 0.152 120.276 120.200 -0.128 0.000 2.265 67 E HA -0.115 4.235 4.350 0.000 0.000 0.196 67 E C 2.094 178.665 176.600 -0.048 0.000 0.996 67 E CA 0.700 57.066 56.400 -0.056 0.000 0.832 67 E CB 0.143 29.810 29.700 -0.056 0.000 0.756 67 E HN 0.175 nan 8.360 nan 0.000 0.491 68 R N -0.576 119.889 120.500 -0.058 0.000 2.105 68 R HA 0.083 4.423 4.340 0.000 0.000 0.214 68 R C 0.803 177.092 176.300 -0.019 0.000 1.091 68 R CA 0.748 56.830 56.100 -0.030 0.000 1.007 68 R CB 0.513 30.804 30.300 -0.015 0.000 0.912 68 R HN -0.031 nan 8.270 nan 0.000 0.450 69 G N 2.251 111.016 108.800 -0.058 0.000 2.588 69 G HA2 0.534 4.494 3.960 0.000 0.000 0.312 69 G HA3 0.534 4.494 3.960 0.000 0.000 0.312 69 G C -0.289 174.695 174.900 0.140 0.000 1.257 69 G CA -0.436 44.620 45.100 -0.072 0.000 0.994 69 G HN 0.177 nan 8.290 nan 0.000 0.498 70 I N -1.148 119.490 120.570 0.112 0.000 3.042 70 I HA 0.696 4.866 4.170 0.000 0.000 0.310 70 I C -0.333 175.829 176.117 0.075 0.000 1.117 70 I CA -1.026 60.364 61.300 0.149 0.000 1.003 70 I CB 2.289 40.371 38.000 0.135 0.000 1.228 70 I HN 0.125 nan 8.210 nan 0.000 0.443 71 T N 3.074 117.677 114.554 0.081 0.000 2.856 71 T HA 0.502 4.852 4.350 0.000 0.000 0.292 71 T C 0.835 175.469 174.700 -0.110 0.000 0.980 71 T CA -0.032 62.070 62.100 0.003 0.000 1.091 71 T CB 1.548 70.441 68.868 0.041 0.000 0.936 71 T HN 0.492 nan 8.240 nan 0.000 0.503 72 I N 0.439 120.855 120.570 -0.257 0.000 3.345 72 I HA 0.232 4.402 4.170 0.000 0.000 0.258 72 I C 0.614 176.489 176.117 -0.403 0.000 1.134 72 I CA 0.040 60.975 61.300 -0.608 0.000 1.457 72 I CB 0.432 37.987 38.000 -0.742 0.000 1.425 72 I HN 0.460 nan 8.210 nan 0.000 0.461 73 D N 0.137 120.396 120.400 -0.235 0.000 2.392 73 D HA 0.357 4.997 4.640 0.000 0.000 0.246 73 D C -0.646 175.607 176.300 -0.078 0.000 1.013 73 D CA -0.555 53.374 54.000 -0.119 0.000 0.993 73 D CB 1.523 42.279 40.800 -0.074 0.000 1.219 73 D HN -0.305 nan 8.370 nan 0.000 0.538 74 L N 1.061 122.244 121.223 -0.066 0.000 2.559 74 L HA 0.109 4.449 4.340 0.000 0.000 0.282 74 L C 0.748 177.542 176.870 -0.126 0.000 1.232 74 L CA 0.898 55.639 54.840 -0.165 0.000 0.885 74 L CB -0.248 41.642 42.059 -0.281 0.000 1.131 74 L HN 0.282 nan 8.230 nan 0.000 0.498 75 T N 4.444 118.895 114.554 -0.172 0.000 2.823 75 T HA 0.560 4.911 4.350 0.000 0.000 0.279 75 T C -0.435 174.172 174.700 -0.155 0.000 0.998 75 T CA -0.211 61.855 62.100 -0.056 0.000 0.994 75 T CB 0.534 69.412 68.868 0.017 0.000 0.960 75 T HN 0.106 nan 8.240 nan 0.000 0.448 76 F N 3.050 123.056 119.950 0.093 0.000 2.443 76 F HA 0.684 5.211 4.527 0.000 0.000 0.335 76 F C 0.445 176.317 175.800 0.121 0.000 1.104 76 F CA -0.870 57.198 58.000 0.113 0.000 1.013 76 F CB 1.458 40.525 39.000 0.111 0.000 1.136 76 F HN 0.137 nan 8.300 nan 0.000 0.470 77 M N 2.330 122.120 119.600 0.316 0.000 2.520 77 M HA 0.346 4.826 4.480 0.000 0.000 0.283 77 M C -1.193 175.241 176.300 0.224 0.000 1.237 77 M CA -0.988 54.452 55.300 0.234 0.000 0.885 77 M CB 3.000 35.696 32.600 0.159 0.000 1.727 77 M HN 0.484 nan 8.290 nan 0.000 0.468 78 K N 1.913 122.363 120.400 0.084 0.000 2.207 78 K HA 0.846 5.166 4.320 0.000 0.000 0.255 78 K C -1.555 175.025 176.600 -0.033 0.000 0.941 78 K CA -0.278 55.937 56.287 -0.120 0.000 0.825 78 K CB 1.628 33.748 32.500 -0.633 0.000 1.119 78 K HN 0.581 nan 8.250 nan 0.000 0.430 79 F N -0.679 119.121 119.950 -0.250 0.000 2.744 79 F HA 0.455 4.982 4.527 0.000 0.000 0.311 79 F C -1.779 174.028 175.800 0.013 0.000 1.144 79 F CA -0.933 56.806 58.000 -0.436 0.000 0.938 79 F CB 1.224 39.769 39.000 -0.758 0.000 1.292 79 F HN 0.568 nan 8.300 nan 0.000 0.444 80 E N 1.194 121.456 120.200 0.104 0.000 2.256 80 E HA 0.531 4.881 4.350 0.000 0.000 0.267 80 E C -0.722 176.017 176.600 0.231 0.000 0.892 80 E CA -0.966 55.480 56.400 0.076 0.000 0.775 80 E CB 2.544 32.333 29.700 0.148 0.000 1.207 80 E HN 0.793 nan 8.360 nan 0.000 0.420 81 T N -1.230 113.437 114.554 0.188 0.000 3.070 81 T HA 0.382 4.732 4.350 0.000 0.000 0.295 81 T C 1.396 176.166 174.700 0.117 0.000 1.221 81 T CA 0.143 62.377 62.100 0.224 0.000 0.926 81 T CB -0.104 68.933 68.868 0.282 0.000 2.158 81 T HN 0.446 nan 8.240 nan 0.000 0.573 82 K N -0.220 120.219 120.400 0.065 0.000 2.284 82 K HA 0.320 4.640 4.320 0.000 0.000 0.198 82 K C 2.035 178.585 176.600 -0.083 0.000 1.048 82 K CA 0.997 57.286 56.287 0.004 0.000 0.987 82 K CB -0.568 31.933 32.500 0.003 0.000 0.800 82 K HN 0.663 nan 8.250 nan 0.000 0.486 83 K N -1.665 118.633 120.400 -0.171 0.000 2.335 83 K HA 0.216 4.536 4.320 0.000 0.000 0.195 83 K C -0.769 175.446 176.600 -0.643 0.000 1.058 83 K CA 0.111 56.125 56.287 -0.456 0.000 0.988 83 K CB 0.442 32.552 32.500 -0.649 0.000 0.880 83 K HN 0.367 nan 8.250 nan 0.000 0.513 84 Y N -1.070 119.136 120.300 -0.156 0.000 2.581 84 Y HA 0.380 4.930 4.550 0.000 0.000 0.345 84 Y C -0.915 174.704 175.900 -0.468 0.000 1.036 84 Y CA -1.526 56.329 58.100 -0.409 0.000 1.042 84 Y CB 1.694 39.659 38.460 -0.824 0.000 1.289 84 Y HN -0.368 nan 8.280 nan 0.000 0.471 85 V N 3.567 123.325 119.914 -0.259 0.000 2.427 85 V HA 0.566 4.686 4.120 0.000 0.000 0.286 85 V C -1.442 174.412 176.094 -0.400 0.000 1.034 85 V CA -0.661 61.510 62.300 -0.216 0.000 0.893 85 V CB 0.351 32.188 31.823 0.024 0.000 0.982 85 V HN 0.602 nan 8.190 nan 0.000 0.452 86 F N 3.478 123.277 119.950 -0.252 0.000 2.458 86 F HA 0.481 5.008 4.527 0.000 0.000 0.336 86 F C 0.712 176.497 175.800 -0.025 0.000 1.114 86 F CA -0.558 57.274 58.000 -0.279 0.000 0.987 86 F CB 2.266 40.895 39.000 -0.617 0.000 1.130 86 F HN 0.348 nan 8.300 nan 0.000 0.458 87 T N 5.300 120.066 114.554 0.352 0.000 2.727 87 T HA 0.376 4.726 4.350 0.000 0.000 0.298 87 T C -0.297 174.609 174.700 0.343 0.000 0.942 87 T CA -0.178 62.203 62.100 0.467 0.000 0.997 87 T CB 0.264 69.505 68.868 0.621 0.000 0.917 87 T HN 0.414 nan 8.240 nan 0.000 0.487 88 I N 4.826 125.594 120.570 0.330 0.000 2.377 88 I HA 0.528 4.698 4.170 0.000 0.000 0.293 88 I C -0.951 175.238 176.117 0.119 0.000 0.987 88 I CA -1.187 60.253 61.300 0.233 0.000 1.185 88 I CB 0.736 38.924 38.000 0.314 0.000 1.341 88 I HN 0.578 nan 8.210 nan 0.000 0.455 89 I N 6.526 127.095 120.570 -0.002 0.000 2.382 89 I HA 0.253 4.423 4.170 0.000 0.000 0.286 89 I C -0.908 175.115 176.117 -0.157 0.000 1.002 89 I CA -0.624 60.550 61.300 -0.210 0.000 1.135 89 I CB 1.489 39.304 38.000 -0.308 0.000 1.288 89 I HN 0.472 nan 8.210 nan 0.000 0.448 90 D N 6.095 126.401 120.400 -0.157 0.000 2.339 90 D HA 0.492 5.132 4.640 0.000 0.000 0.241 90 D C -0.227 176.017 176.300 -0.094 0.000 1.183 90 D CA 0.024 53.977 54.000 -0.078 0.000 0.859 90 D CB 1.199 41.981 40.800 -0.029 0.000 1.067 90 D HN 0.619 nan 8.370 nan 0.000 0.484 91 A N 4.824 127.605 122.820 -0.065 0.000 2.295 91 A HA 0.676 4.996 4.320 0.000 0.000 0.318 91 A C -2.381 175.211 177.584 0.013 0.000 1.134 91 A CA -1.388 50.615 52.037 -0.058 0.000 0.827 91 A CB 0.731 19.671 19.000 -0.101 0.000 1.136 91 A HN 0.531 nan 8.150 nan 0.000 0.493 92 P HA 0.167 nan 4.420 nan 0.000 0.275 92 P C 0.543 177.970 177.300 0.211 0.000 1.228 92 P CA 0.285 63.454 63.100 0.115 0.000 0.786 92 P CB 1.192 32.971 31.700 0.132 0.000 0.927 93 G N 0.756 109.677 108.800 0.202 0.000 2.719 93 G HA2 -0.044 3.916 3.960 0.000 0.000 0.211 93 G HA3 -0.044 3.916 3.960 0.000 0.000 0.211 93 G C 0.427 175.342 174.900 0.025 0.000 1.140 93 G CA 0.267 45.453 45.100 0.143 0.000 0.790 93 G HN 0.616 nan 8.290 nan 0.000 0.529 94 H N 0.493 119.593 119.070 0.050 0.000 2.848 94 H HA 0.261 4.817 4.556 0.000 0.000 0.341 94 H C 1.960 177.260 175.328 -0.046 0.000 1.060 94 H CA -0.049 55.996 56.048 -0.005 0.000 1.444 94 H CB 0.671 30.518 29.762 0.143 0.000 1.446 94 H HN 0.007 nan 8.280 nan 0.000 0.583 95 R N 2.245 122.513 120.500 -0.387 0.000 2.153 95 R HA -0.194 4.146 4.340 0.000 0.000 0.252 95 R C 0.853 177.115 176.300 -0.062 0.000 1.158 95 R CA 1.962 57.932 56.100 -0.216 0.000 0.975 95 R CB -0.009 30.110 30.300 -0.301 0.000 0.871 95 R HN 0.736 nan 8.270 nan 0.000 0.450 96 D N -1.134 119.293 120.400 0.044 0.000 2.347 96 D HA -0.060 4.580 4.640 0.000 0.000 0.215 96 D C 0.366 176.329 176.300 -0.562 0.000 0.976 96 D CA 0.980 54.758 54.000 -0.371 0.000 0.884 96 D CB 0.201 40.568 40.800 -0.722 0.000 0.915 96 D HN 0.235 nan 8.370 nan 0.000 0.526 97 F N -0.715 119.310 119.950 0.124 0.000 2.791 97 F HA 0.084 4.611 4.527 0.000 0.000 0.316 97 F C 1.716 177.554 175.800 0.063 0.000 1.134 97 F CA -0.388 57.658 58.000 0.076 0.000 1.222 97 F CB 0.460 39.495 39.000 0.058 0.000 1.034 97 F HN -0.226 nan 8.300 nan 0.000 0.516 98 V N 0.187 120.197 119.914 0.160 0.000 2.688 98 V HA -0.291 3.829 4.120 0.000 0.000 0.256 98 V C 2.390 178.511 176.094 0.045 0.000 1.084 98 V CA 2.426 64.789 62.300 0.104 0.000 1.103 98 V CB -0.618 31.251 31.823 0.076 0.000 0.688 98 V HN 0.545 nan 8.190 nan 0.000 0.480 99 K N 0.939 121.396 120.400 0.094 0.000 2.074 99 K HA -0.240 4.081 4.320 0.000 0.000 0.209 99 K C 1.894 178.566 176.600 0.120 0.000 1.048 99 K CA 2.296 58.665 56.287 0.136 0.000 0.926 99 K CB -0.766 31.886 32.500 0.253 0.000 0.713 99 K HN 0.506 nan 8.250 nan 0.000 0.444 100 N N 0.741 119.515 118.700 0.122 0.000 2.142 100 N HA -0.129 4.611 4.740 0.000 0.000 0.186 100 N C 1.761 177.281 175.510 0.018 0.000 1.023 100 N CA 1.393 54.489 53.050 0.075 0.000 0.852 100 N CB -0.335 38.190 38.487 0.062 0.000 0.998 100 N HN 0.284 nan 8.380 nan 0.000 0.424 101 M N 1.217 120.806 119.600 -0.018 0.000 2.108 101 M HA -0.097 4.383 4.480 0.000 0.000 0.261 101 M C 1.754 177.990 176.300 -0.107 0.000 1.066 101 M CA 1.254 56.475 55.300 -0.132 0.000 1.107 101 M CB -0.527 31.885 32.600 -0.314 0.000 1.356 101 M HN 0.056 nan 8.290 nan 0.000 0.406 102 I N 0.151 120.686 120.570 -0.060 0.000 2.208 102 I HA -0.317 3.853 4.170 0.000 0.000 0.245 102 I C 2.436 178.573 176.117 0.034 0.000 1.097 102 I CA 1.964 63.251 61.300 -0.021 0.000 1.363 102 I CB -0.914 37.070 38.000 -0.027 0.000 1.051 102 I HN 0.451 nan 8.210 nan 0.000 0.413 103 T N -1.311 113.278 114.554 0.059 0.000 2.812 103 T HA -0.050 4.300 4.350 0.000 0.000 0.264 103 T C 2.057 176.809 174.700 0.086 0.000 1.042 103 T CA 1.053 63.208 62.100 0.092 0.000 1.140 103 T CB -1.086 67.850 68.868 0.113 0.000 0.870 103 T HN 0.398 nan 8.240 nan 0.000 0.445 104 G N 1.581 110.403 108.800 0.037 0.000 2.476 104 G HA2 -0.062 3.898 3.960 0.000 0.000 0.218 104 G HA3 -0.062 3.898 3.960 0.000 0.000 0.218 104 G C 1.974 176.886 174.900 0.021 0.000 1.164 104 G CA 1.172 46.275 45.100 0.005 0.000 0.768 104 G HN 0.791 nan 8.290 nan 0.000 0.560 105 A N 1.091 123.914 122.820 0.003 0.000 1.908 105 A HA -0.067 4.254 4.320 0.000 0.000 0.218 105 A C 2.735 180.350 177.584 0.053 0.000 1.181 105 A CA 2.791 54.838 52.037 0.015 0.000 0.627 105 A CB -0.773 18.227 19.000 -0.000 0.000 0.818 105 A HN 0.889 nan 8.150 nan 0.000 0.445 106 S N -1.065 114.679 115.700 0.074 0.000 2.489 106 S HA -0.094 4.376 4.470 0.000 0.000 0.228 106 S C 1.719 176.379 174.600 0.100 0.000 0.995 106 S CA 1.032 59.289 58.200 0.096 0.000 0.934 106 S CB -0.320 62.954 63.200 0.124 0.000 0.771 106 S HN 0.661 nan 8.310 nan 0.000 0.522 107 Q N 0.590 120.455 119.800 0.109 0.000 2.389 107 Q HA 0.338 4.678 4.340 0.000 0.000 0.204 107 Q C 0.804 176.865 176.000 0.101 0.000 0.944 107 Q CA 0.580 56.459 55.803 0.126 0.000 0.908 107 Q CB 0.087 28.939 28.738 0.189 0.000 1.002 107 Q HN 0.754 nan 8.270 nan 0.000 0.493 108 A N 0.521 123.386 122.820 0.075 0.000 2.293 108 A HA 0.183 4.503 4.320 0.000 0.000 0.302 108 A C 0.007 177.611 177.584 0.034 0.000 1.119 108 A CA -0.539 51.531 52.037 0.054 0.000 0.823 108 A CB 0.666 19.689 19.000 0.038 0.000 1.097 108 A HN 0.032 nan 8.150 nan 0.000 0.491 109 D N -0.114 120.295 120.400 0.015 0.000 2.355 109 D HA 0.359 4.999 4.640 0.000 0.000 0.206 109 D C 0.409 176.711 176.300 0.004 0.000 1.010 109 D CA 1.461 55.459 54.000 -0.004 0.000 0.875 109 D CB 0.655 41.427 40.800 -0.046 0.000 0.966 109 D HN 0.700 nan 8.370 nan 0.000 0.512 110 A N 0.130 122.955 122.820 0.009 0.000 2.589 110 A HA 0.699 5.019 4.320 0.000 0.000 0.296 110 A C -1.558 176.019 177.584 -0.012 0.000 1.062 110 A CA -0.475 51.562 52.037 -0.000 0.000 0.686 110 A CB 1.761 20.759 19.000 -0.004 0.000 1.282 110 A HN 0.015 nan 8.150 nan 0.000 0.404 111 A N 1.214 124.017 122.820 -0.029 0.000 2.342 111 A HA 0.759 5.079 4.320 0.000 0.000 0.323 111 A C -0.728 176.816 177.584 -0.067 0.000 1.125 111 A CA -0.411 51.602 52.037 -0.040 0.000 0.785 111 A CB 0.469 19.450 19.000 -0.033 0.000 1.221 111 A HN 0.775 nan 8.150 nan 0.000 0.463 112 I N 3.072 123.607 120.570 -0.060 0.000 2.297 112 I HA 0.204 4.374 4.170 0.000 0.000 0.291 112 I C -0.207 175.886 176.117 -0.041 0.000 1.033 112 I CA -0.133 61.126 61.300 -0.068 0.000 1.253 112 I CB 1.128 39.089 38.000 -0.065 0.000 1.396 112 I HN 0.544 nan 8.210 nan 0.000 0.476 113 L N 8.217 129.406 121.223 -0.057 0.000 2.282 113 L HA 0.362 4.702 4.340 0.000 0.000 0.287 113 L C -0.464 176.414 176.870 0.014 0.000 1.075 113 L CA -0.507 54.328 54.840 -0.010 0.000 0.839 113 L CB 0.809 42.848 42.059 -0.035 0.000 1.219 113 L HN 0.321 nan 8.230 nan 0.000 0.434 114 V N 6.335 126.285 119.914 0.059 0.000 2.405 114 V HA 0.159 4.279 4.120 0.000 0.000 0.264 114 V C 0.340 176.536 176.094 0.170 0.000 1.048 114 V CA -0.288 62.064 62.300 0.085 0.000 0.966 114 V CB 1.203 33.080 31.823 0.091 0.000 1.015 114 V HN 0.447 nan 8.190 nan 0.000 0.477 115 V N 4.294 124.304 119.914 0.161 0.000 2.483 115 V HA 0.395 4.515 4.120 0.000 0.000 0.295 115 V C 0.394 176.542 176.094 0.090 0.000 1.035 115 V CA -0.321 62.134 62.300 0.259 0.000 0.896 115 V CB 2.077 34.058 31.823 0.263 0.000 0.986 115 V HN 0.843 nan 8.190 nan 0.000 0.447 116 S N 3.026 118.620 115.700 -0.176 0.000 2.523 116 S HA 0.500 4.970 4.470 0.000 0.000 0.275 116 S C 1.061 175.572 174.600 -0.149 0.000 1.281 116 S CA 0.097 58.075 58.200 -0.369 0.000 1.050 116 S CB 1.391 64.059 63.200 -0.886 0.000 0.937 116 S HN 0.973 nan 8.310 nan 0.000 0.492 117 A N 5.687 128.441 122.820 -0.111 0.000 2.132 117 A HA 0.211 4.531 4.320 0.000 0.000 0.213 117 A C 1.076 178.625 177.584 -0.060 0.000 1.154 117 A CA 0.103 52.083 52.037 -0.094 0.000 0.753 117 A CB -0.123 18.837 19.000 -0.067 0.000 0.826 117 A HN 0.847 nan 8.150 nan 0.000 0.469 118 R N 0.877 121.331 120.500 -0.076 0.000 2.811 118 R HA 0.133 4.473 4.340 0.000 0.000 0.265 118 R C -0.490 175.808 176.300 -0.003 0.000 1.026 118 R CA 0.168 56.237 56.100 -0.052 0.000 1.142 118 R CB 0.299 30.555 30.300 -0.074 0.000 1.027 118 R HN 0.296 nan 8.270 nan 0.000 0.465 119 K N 0.774 121.174 120.400 0.000 0.000 2.368 119 K HA 0.107 4.427 4.320 0.000 0.000 0.282 119 K C 1.025 177.640 176.600 0.025 0.000 1.035 119 K CA 0.652 56.953 56.287 0.024 0.000 0.973 119 K CB 0.891 33.393 32.500 0.004 0.000 0.957 119 K HN 0.865 nan 8.250 nan 0.000 0.474 120 G N 2.567 111.394 108.800 0.046 0.000 2.417 120 G HA2 -0.347 3.613 3.960 0.000 0.000 0.233 120 G HA3 -0.347 3.613 3.960 0.000 0.000 0.233 120 G C 1.002 175.912 174.900 0.017 0.000 1.103 120 G CA 0.365 45.480 45.100 0.025 0.000 0.647 120 G HN 0.695 nan 8.290 nan 0.000 0.512 121 E N -0.445 119.770 120.200 0.025 0.000 2.008 121 E HA 0.039 4.389 4.350 0.000 0.000 0.191 121 E C 2.115 178.739 176.600 0.041 0.000 0.986 121 E CA 1.069 57.483 56.400 0.022 0.000 0.807 121 E CB -0.204 29.446 29.700 -0.082 0.000 0.766 121 E HN 0.498 nan 8.360 nan 0.000 0.450 122 F N 2.438 122.329 119.950 -0.099 0.000 2.115 122 F HA -0.261 4.266 4.527 0.000 0.000 0.300 122 F C 1.913 177.687 175.800 -0.044 0.000 1.092 122 F CA 1.883 59.859 58.000 -0.041 0.000 1.245 122 F CB -0.031 38.949 39.000 -0.034 0.000 0.995 122 F HN -0.055 nan 8.300 nan 0.000 0.481 123 E N 0.041 120.158 120.200 -0.138 0.000 2.112 123 E HA 0.002 4.352 4.350 0.000 0.000 0.190 123 E C 2.354 178.776 176.600 -0.297 0.000 0.979 123 E CA 1.033 57.285 56.400 -0.246 0.000 0.814 123 E CB -0.574 29.106 29.700 -0.032 0.000 0.762 123 E HN 0.443 nan 8.360 nan 0.000 0.460 124 A N 0.729 123.394 122.820 -0.258 0.000 1.883 124 A HA -0.121 4.199 4.320 0.000 0.000 0.217 124 A C 2.449 179.691 177.584 -0.570 0.000 1.186 124 A CA 1.871 53.712 52.037 -0.326 0.000 0.624 124 A CB -1.400 17.444 19.000 -0.260 0.000 0.822 124 A HN 0.363 nan 8.150 nan 0.000 0.444 125 G N -1.201 107.115 108.800 -0.806 0.000 2.469 125 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 125 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 125 G C 1.389 175.982 174.900 -0.512 0.000 1.150 125 G CA 1.357 45.941 45.100 -0.860 0.000 0.763 125 G HN 0.365 nan 8.290 nan 0.000 0.561 126 M N 1.538 120.788 119.600 -0.584 0.000 2.556 126 M HA 0.151 4.631 4.480 0.000 0.000 0.245 126 M C 1.776 177.815 176.300 -0.435 0.000 1.128 126 M CA 0.007 54.973 55.300 -0.556 0.000 1.069 126 M CB -0.459 31.695 32.600 -0.744 0.000 1.469 126 M HN 0.335 nan 8.290 nan 0.000 0.494 127 S N -0.083 115.398 115.700 -0.365 0.000 2.592 127 S HA -0.006 4.464 4.470 0.000 0.000 0.256 127 S C 1.293 175.740 174.600 -0.255 0.000 1.369 127 S CA 0.388 58.430 58.200 -0.263 0.000 0.984 127 S CB 0.523 63.596 63.200 -0.211 0.000 0.919 127 S HN 0.357 nan 8.310 nan 0.000 0.576 128 T N 1.018 115.450 114.554 -0.203 0.000 2.962 128 T HA -0.012 4.338 4.350 0.000 0.000 0.270 128 T C 0.923 175.476 174.700 -0.244 0.000 1.088 128 T CA 1.475 63.453 62.100 -0.203 0.000 1.127 128 T CB -0.331 68.449 68.868 -0.146 0.000 0.883 128 T HN 0.744 nan 8.240 nan 0.000 0.493 129 E N 0.358 120.421 120.200 -0.228 0.000 2.558 129 E HA 0.288 4.638 4.350 0.000 0.000 0.205 129 E C 0.749 177.235 176.600 -0.189 0.000 1.006 129 E CA -0.443 55.811 56.400 -0.243 0.000 0.961 129 E CB 0.890 30.453 29.700 -0.228 0.000 1.044 129 E HN 0.332 nan 8.360 nan 0.000 0.465 130 G N 1.038 109.730 108.800 -0.180 0.000 2.491 130 G HA2 0.151 4.111 3.960 0.000 0.000 0.327 130 G HA3 0.151 4.111 3.960 0.000 0.000 0.327 130 G C 0.534 175.359 174.900 -0.124 0.000 1.189 130 G CA -0.328 44.714 45.100 -0.097 0.000 0.956 130 G HN -0.029 nan 8.290 nan 0.000 0.491 131 Q N -0.101 119.678 119.800 -0.036 0.000 2.219 131 Q HA 0.054 4.394 4.340 0.000 0.000 0.209 131 Q C 1.511 177.297 176.000 -0.357 0.000 0.854 131 Q CA 0.184 55.779 55.803 -0.346 0.000 0.960 131 Q CB 0.075 28.371 28.738 -0.737 0.000 1.116 131 Q HN 0.479 nan 8.270 nan 0.000 0.500 132 T N 1.170 115.605 114.554 -0.198 0.000 2.821 132 T HA -0.074 4.276 4.350 0.000 0.000 0.267 132 T C 1.835 176.487 174.700 -0.081 0.000 1.046 132 T CA 1.210 63.236 62.100 -0.123 0.000 1.139 132 T CB 0.098 68.884 68.868 -0.136 0.000 0.871 132 T HN 0.282 nan 8.240 nan 0.000 0.454 133 R N 0.740 121.127 120.500 -0.189 0.000 2.057 133 R HA -0.014 4.326 4.340 0.000 0.000 0.229 133 R C 2.550 178.852 176.300 0.004 0.000 1.136 133 R CA 1.416 57.375 56.100 -0.235 0.000 0.952 133 R CB -0.092 29.959 30.300 -0.416 0.000 0.848 133 R HN 0.426 nan 8.270 nan 0.000 0.430 134 E N -0.793 119.385 120.200 -0.037 0.000 2.028 134 E HA -0.216 4.134 4.350 0.000 0.000 0.191 134 E C 1.871 178.589 176.600 0.196 0.000 0.988 134 E CA 1.323 57.759 56.400 0.060 0.000 0.799 134 E CB 0.030 29.733 29.700 0.004 0.000 0.755 134 E HN 0.421 nan 8.360 nan 0.000 0.447 135 H N 0.409 119.495 119.070 0.026 0.000 2.387 135 H HA -0.138 4.418 4.556 0.000 0.000 0.299 135 H C 2.141 177.515 175.328 0.078 0.000 1.099 135 H CA 1.098 57.168 56.048 0.035 0.000 1.315 135 H CB -0.400 29.371 29.762 0.015 0.000 1.380 135 H HN 0.203 nan 8.280 nan 0.000 0.513 136 L N -0.420 120.952 121.223 0.249 0.000 1.994 136 L HA -0.164 4.176 4.340 0.000 0.000 0.208 136 L C 2.647 179.671 176.870 0.256 0.000 1.071 136 L CA 0.759 55.751 54.840 0.254 0.000 0.745 136 L CB -0.481 41.796 42.059 0.364 0.000 0.892 136 L HN 0.239 nan 8.230 nan 0.000 0.431 137 L N -0.119 121.271 121.223 0.277 0.000 1.978 137 L HA -0.327 4.013 4.340 0.000 0.000 0.218 137 L C 2.593 179.543 176.870 0.133 0.000 1.075 137 L CA 1.970 56.928 54.840 0.197 0.000 0.767 137 L CB -0.374 41.812 42.059 0.212 0.000 0.890 137 L HN 0.304 nan 8.230 nan 0.000 0.434 138 L N -0.690 120.611 121.223 0.129 0.000 2.042 138 L HA -0.228 4.112 4.340 0.000 0.000 0.210 138 L C 2.867 179.781 176.870 0.072 0.000 1.076 138 L CA 1.270 56.158 54.840 0.080 0.000 0.749 138 L CB -0.875 41.217 42.059 0.055 0.000 0.893 138 L HN 0.365 nan 8.230 nan 0.000 0.432 139 A N 0.590 123.466 122.820 0.093 0.000 1.873 139 A HA -0.305 4.015 4.320 0.000 0.000 0.218 139 A C 2.405 180.064 177.584 0.125 0.000 1.193 139 A CA 2.353 54.448 52.037 0.096 0.000 0.629 139 A CB -0.658 18.406 19.000 0.107 0.000 0.826 139 A HN 0.418 nan 8.150 nan 0.000 0.447 140 R N -0.986 119.609 120.500 0.158 0.000 2.075 140 R HA -0.104 4.236 4.340 0.000 0.000 0.232 140 R C 2.309 178.616 176.300 0.012 0.000 1.126 140 R CA 2.131 58.285 56.100 0.090 0.000 0.963 140 R CB -0.715 29.577 30.300 -0.013 0.000 0.858 140 R HN 0.502 nan 8.270 nan 0.000 0.435 141 T N -1.004 113.559 114.554 0.015 0.000 2.995 141 T HA -0.079 4.271 4.350 0.000 0.000 0.269 141 T C 1.446 176.159 174.700 0.021 0.000 1.091 141 T CA 0.970 63.062 62.100 -0.014 0.000 1.128 141 T CB -0.017 68.840 68.868 -0.018 0.000 0.891 141 T HN 0.181 nan 8.240 nan 0.000 0.492 142 M N 0.731 120.362 119.600 0.052 0.000 2.618 142 M HA 0.383 4.863 4.480 0.000 0.000 0.240 142 M C 1.480 177.830 176.300 0.085 0.000 1.123 142 M CA 0.176 55.520 55.300 0.075 0.000 1.060 142 M CB -0.395 32.247 32.600 0.069 0.000 1.535 142 M HN 0.487 nan 8.290 nan 0.000 0.507 143 G N 0.791 109.637 108.800 0.076 0.000 2.142 143 G HA2 -0.210 3.750 3.960 0.000 0.000 0.225 143 G HA3 -0.210 3.750 3.960 0.000 0.000 0.225 143 G C 0.022 174.966 174.900 0.075 0.000 1.015 143 G CA -0.239 44.908 45.100 0.079 0.000 0.716 143 G HN 0.451 nan 8.290 nan 0.000 0.508 144 I N 1.018 121.644 120.570 0.093 0.000 2.337 144 I HA 0.248 4.418 4.170 0.000 0.000 0.291 144 I C 1.377 177.604 176.117 0.184 0.000 1.046 144 I CA -0.203 61.163 61.300 0.109 0.000 1.324 144 I CB 0.835 38.893 38.000 0.098 0.000 1.409 144 I HN 0.454 nan 8.210 nan 0.000 0.494 145 E N 4.375 124.666 120.200 0.152 0.000 2.413 145 E HA 0.087 4.437 4.350 0.000 0.000 0.203 145 E C 0.107 176.823 176.600 0.193 0.000 0.957 145 E CA -0.135 56.394 56.400 0.216 0.000 0.950 145 E CB 0.335 30.097 29.700 0.102 0.000 0.957 145 E HN 0.611 nan 8.360 nan 0.000 0.497 146 Q N 1.765 121.622 119.800 0.095 0.000 2.349 146 Q HA 0.448 4.788 4.340 0.000 0.000 0.254 146 Q C -0.646 175.346 176.000 -0.013 0.000 0.980 146 Q CA -0.196 55.631 55.803 0.040 0.000 0.924 146 Q CB 1.530 30.280 28.738 0.020 0.000 1.209 146 Q HN 0.314 nan 8.270 nan 0.000 0.445 147 I N 1.488 122.013 120.570 -0.075 0.000 2.730 147 I HA 0.567 4.737 4.170 0.000 0.000 0.298 147 I C -1.557 174.458 176.117 -0.170 0.000 1.089 147 I CA -1.090 60.118 61.300 -0.154 0.000 1.041 147 I CB 1.744 39.568 38.000 -0.292 0.000 1.235 147 I HN 0.512 nan 8.210 nan 0.000 0.423 148 I N 7.361 127.828 120.570 -0.171 0.000 2.418 148 I HA 0.373 4.543 4.170 0.000 0.000 0.287 148 I C -0.732 175.243 176.117 -0.237 0.000 1.008 148 I CA -0.939 60.249 61.300 -0.186 0.000 1.104 148 I CB 1.948 39.883 38.000 -0.109 0.000 1.264 148 I HN 0.438 nan 8.210 nan 0.000 0.438 149 V N 6.538 126.220 119.914 -0.387 0.000 2.394 149 V HA 0.785 4.905 4.120 0.000 0.000 0.282 149 V C 0.019 175.999 176.094 -0.190 0.000 1.031 149 V CA -0.156 61.938 62.300 -0.342 0.000 0.881 149 V CB 1.460 32.955 31.823 -0.546 0.000 0.982 149 V HN 0.790 nan 8.190 nan 0.000 0.451 150 A N 6.568 129.340 122.820 -0.079 0.000 2.273 150 A HA 0.650 4.970 4.320 0.000 0.000 0.320 150 A C -0.306 177.293 177.584 0.025 0.000 1.358 150 A CA -0.486 51.537 52.037 -0.023 0.000 0.910 150 A CB 0.736 19.716 19.000 -0.033 0.000 1.159 150 A HN 1.101 nan 8.150 nan 0.000 0.526 151 V N 4.185 124.143 119.914 0.074 0.000 2.390 151 V HA 0.030 4.150 4.120 0.000 0.000 0.260 151 V C 0.618 176.739 176.094 0.044 0.000 1.043 151 V CA 0.051 62.402 62.300 0.085 0.000 1.047 151 V CB -0.462 31.464 31.823 0.172 0.000 1.066 151 V HN 0.922 nan 8.190 nan 0.000 0.481 152 N N 3.465 122.171 118.700 0.009 0.000 2.502 152 N HA 0.367 5.107 4.740 0.000 0.000 0.280 152 N C 0.144 175.622 175.510 -0.053 0.000 1.223 152 N CA -0.659 52.378 53.050 -0.021 0.000 0.966 152 N CB 0.648 39.130 38.487 -0.008 0.000 1.203 152 N HN 0.533 nan 8.380 nan 0.000 0.565 153 K N -0.153 120.210 120.400 -0.062 0.000 3.125 153 K HA -0.202 4.118 4.320 0.000 0.000 0.268 153 K C 0.216 176.738 176.600 -0.131 0.000 1.078 153 K CA 0.157 56.392 56.287 -0.086 0.000 0.775 153 K CB -1.137 31.302 32.500 -0.101 0.000 1.253 153 K HN 0.434 nan 8.250 nan 0.000 0.486 154 M N 1.439 120.938 119.600 -0.168 0.000 2.132 154 M HA -0.135 4.345 4.480 0.000 0.000 0.263 154 M C 1.901 177.835 176.300 -0.609 0.000 1.065 154 M CA 2.094 57.217 55.300 -0.296 0.000 1.122 154 M CB -0.205 32.239 32.600 -0.261 0.000 1.365 154 M HN 0.393 nan 8.290 nan 0.000 0.411 155 D N -0.273 119.789 120.400 -0.563 0.000 2.218 155 D HA -0.072 4.569 4.640 0.000 0.000 0.204 155 D C 0.659 176.826 176.300 -0.221 0.000 0.976 155 D CA 0.774 54.461 54.000 -0.521 0.000 0.853 155 D CB -0.687 40.081 40.800 -0.053 0.000 0.939 155 D HN 0.326 nan 8.370 nan 0.000 0.481 156 A N 2.303 125.028 122.820 -0.159 0.000 2.587 156 A HA 0.091 4.411 4.320 0.000 0.000 0.235 156 A C -1.327 176.218 177.584 -0.065 0.000 1.044 156 A CA -0.700 51.283 52.037 -0.091 0.000 0.754 156 A CB 0.152 19.094 19.000 -0.097 0.000 0.968 156 A HN 0.005 nan 8.150 nan 0.000 0.509 157 P HA -0.248 nan 4.420 nan 0.000 0.216 157 P C 0.906 178.199 177.300 -0.011 0.000 1.167 157 P CA 1.896 64.995 63.100 -0.002 0.000 0.914 157 P CB -0.067 31.632 31.700 -0.002 0.000 0.793 158 D N -1.323 119.063 120.400 -0.024 0.000 2.384 158 D HA -0.082 4.558 4.640 0.000 0.000 0.222 158 D C 1.389 177.672 176.300 -0.029 0.000 0.976 158 D CA 0.973 54.959 54.000 -0.024 0.000 0.915 158 D CB -0.700 40.085 40.800 -0.025 0.000 0.896 158 D HN 0.132 nan 8.370 nan 0.000 0.523 159 V N -0.337 119.552 119.914 -0.042 0.000 2.911 159 V HA 0.012 4.132 4.120 0.000 0.000 0.237 159 V C 0.740 176.816 176.094 -0.030 0.000 1.156 159 V CA 0.183 62.454 62.300 -0.048 0.000 1.180 159 V CB -0.980 30.793 31.823 -0.083 0.000 0.932 159 V HN 0.121 nan 8.190 nan 0.000 0.483 160 N N 0.862 119.532 118.700 -0.050 0.000 2.678 160 N HA -0.306 4.434 4.740 0.000 0.000 0.268 160 N C -0.176 175.463 175.510 0.215 0.000 1.010 160 N CA 0.806 53.895 53.050 0.065 0.000 0.784 160 N CB -1.512 37.049 38.487 0.125 0.000 0.905 160 N HN 0.654 nan 8.380 nan 0.000 0.552 161 Y N -3.295 117.079 120.300 0.123 0.000 4.236 161 Y HA -0.347 4.203 4.550 0.000 0.000 0.220 161 Y C 0.696 176.754 175.900 0.264 0.000 1.115 161 Y CA 1.049 59.293 58.100 0.241 0.000 1.811 161 Y CB -1.844 36.755 38.460 0.232 0.000 1.581 161 Y HN 0.489 nan 8.280 nan 0.000 0.643 162 D N 0.853 121.347 120.400 0.156 0.000 2.371 162 D HA 0.060 4.700 4.640 0.000 0.000 0.256 162 D C 1.164 177.281 176.300 -0.305 0.000 1.193 162 D CA 0.164 54.129 54.000 -0.059 0.000 0.881 162 D CB 0.869 41.638 40.800 -0.051 0.000 1.143 162 D HN 0.429 nan 8.370 nan 0.000 0.473 163 Q N 3.131 122.449 119.800 -0.803 0.000 2.369 163 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 163 Q C 1.248 176.985 176.000 -0.439 0.000 0.963 163 Q CA 0.799 55.867 55.803 -1.226 0.000 0.894 163 Q CB 0.205 27.940 28.738 -1.672 0.000 0.965 163 Q HN 0.284 nan 8.270 nan 0.000 0.475 164 K N 0.704 120.939 120.400 -0.274 0.000 2.031 164 K HA -0.094 4.226 4.320 0.000 0.000 0.205 164 K C 2.027 178.598 176.600 -0.048 0.000 1.049 164 K CA 1.086 57.295 56.287 -0.130 0.000 0.939 164 K CB -0.160 32.269 32.500 -0.117 0.000 0.717 164 K HN -0.005 nan 8.250 nan 0.000 0.438 165 R N -0.301 120.172 120.500 -0.044 0.000 2.070 165 R HA -0.144 4.196 4.340 0.000 0.000 0.233 165 R C 2.302 178.612 176.300 0.016 0.000 1.137 165 R CA 1.800 57.902 56.100 0.004 0.000 0.945 165 R CB -1.007 29.285 30.300 -0.014 0.000 0.845 165 R HN 0.448 nan 8.270 nan 0.000 0.430 166 Y N 1.595 121.837 120.300 -0.098 0.000 2.102 166 Y HA -0.306 4.244 4.550 0.000 0.000 0.280 166 Y C 2.250 178.106 175.900 -0.074 0.000 1.178 166 Y CA 2.460 60.527 58.100 -0.055 0.000 1.146 166 Y CB -0.243 38.253 38.460 0.060 0.000 0.968 166 Y HN 0.137 nan 8.280 nan 0.000 0.504 167 E N -0.238 119.984 120.200 0.035 0.000 2.077 167 E HA -0.209 4.142 4.350 0.000 0.000 0.193 167 E C 1.954 178.488 176.600 -0.109 0.000 0.989 167 E CA 1.534 57.905 56.400 -0.048 0.000 0.800 167 E CB -0.701 29.020 29.700 0.035 0.000 0.746 167 E HN 0.558 nan 8.360 nan 0.000 0.452 168 F N 0.451 120.290 119.950 -0.186 0.000 2.102 168 F HA -0.205 4.322 4.527 0.000 0.000 0.298 168 F C 2.129 177.778 175.800 -0.251 0.000 1.105 168 F CA 1.694 59.590 58.000 -0.173 0.000 1.239 168 F CB -0.693 38.225 39.000 -0.137 0.000 0.991 168 F HN 0.045 nan 8.300 nan 0.000 0.474 169 V N -1.379 118.168 119.914 -0.612 0.000 2.343 169 V HA -0.205 3.915 4.120 0.000 0.000 0.247 169 V C 2.124 177.906 176.094 -0.519 0.000 1.051 169 V CA 1.946 63.662 62.300 -0.973 0.000 1.036 169 V CB -1.653 29.421 31.823 -1.248 0.000 0.654 169 V HN 0.198 nan 8.190 nan 0.000 0.451 170 V N 1.168 120.777 119.914 -0.509 0.000 2.469 170 V HA -0.213 3.907 4.120 0.000 0.000 0.251 170 V C 2.859 178.722 176.094 -0.385 0.000 1.064 170 V CA 2.371 64.365 62.300 -0.510 0.000 1.066 170 V CB -0.847 30.486 31.823 -0.817 0.000 0.667 170 V HN 0.676 nan 8.190 nan 0.000 0.461 171 S N -0.167 115.334 115.700 -0.332 0.000 2.355 171 S HA -0.145 4.325 4.470 0.000 0.000 0.222 171 S C 2.017 176.518 174.600 -0.166 0.000 1.031 171 S CA 1.493 59.561 58.200 -0.220 0.000 0.993 171 S CB -0.166 62.935 63.200 -0.165 0.000 0.859 171 S HN 0.411 nan 8.310 nan 0.000 0.453 172 V N 2.530 122.299 119.914 -0.240 0.000 2.261 172 V HA -0.155 3.965 4.120 0.000 0.000 0.246 172 V C 2.271 178.404 176.094 0.065 0.000 1.047 172 V CA 1.511 63.751 62.300 -0.100 0.000 1.015 172 V CB -0.889 30.887 31.823 -0.078 0.000 0.642 172 V HN 0.400 nan 8.190 nan 0.000 0.446 173 L N -0.239 121.066 121.223 0.135 0.000 2.013 173 L HA -0.293 4.047 4.340 0.000 0.000 0.212 173 L C 2.643 179.641 176.870 0.213 0.000 1.073 173 L CA 2.278 57.259 54.840 0.234 0.000 0.753 173 L CB -0.644 41.605 42.059 0.317 0.000 0.890 173 L HN 0.342 nan 8.230 nan 0.000 0.432 174 K N 0.351 120.809 120.400 0.097 0.000 2.057 174 K HA -0.237 4.083 4.320 0.000 0.000 0.207 174 K C 2.193 178.843 176.600 0.082 0.000 1.049 174 K CA 1.451 57.782 56.287 0.073 0.000 0.931 174 K CB 0.037 32.488 32.500 -0.081 0.000 0.714 174 K HN 0.106 nan 8.250 nan 0.000 0.440 175 K N -0.042 120.402 120.400 0.073 0.000 1.978 175 K HA -0.211 4.109 4.320 0.000 0.000 0.214 175 K C 1.997 178.673 176.600 0.126 0.000 1.049 175 K CA 1.840 58.177 56.287 0.083 0.000 0.939 175 K CB -0.417 32.130 32.500 0.078 0.000 0.721 175 K HN 0.105 nan 8.250 nan 0.000 0.441 176 F N 1.703 121.674 119.950 0.035 0.000 2.091 176 F HA -0.252 4.275 4.527 0.000 0.000 0.299 176 F C 2.085 177.936 175.800 0.085 0.000 1.103 176 F CA 1.931 59.958 58.000 0.046 0.000 1.228 176 F CB -0.248 38.769 39.000 0.029 0.000 0.984 176 F HN 0.105 nan 8.300 nan 0.000 0.477 177 M N 0.319 119.929 119.600 0.016 0.000 2.159 177 M HA -0.193 4.288 4.480 0.000 0.000 0.263 177 M C 2.421 178.746 176.300 0.041 0.000 1.063 177 M CA 2.207 57.510 55.300 0.005 0.000 1.110 177 M CB -0.804 31.878 32.600 0.137 0.000 1.374 177 M HN 0.246 nan 8.290 nan 0.000 0.411 178 K N 0.535 120.953 120.400 0.031 0.000 2.148 178 K HA 0.017 4.337 4.320 0.000 0.000 0.204 178 K C 2.012 178.573 176.600 -0.064 0.000 1.050 178 K CA 1.544 57.842 56.287 0.018 0.000 0.942 178 K CB -1.794 30.723 32.500 0.029 0.000 0.724 178 K HN 0.612 nan 8.250 nan 0.000 0.446 179 G N 0.350 109.075 108.800 -0.124 0.000 2.422 179 G HA2 -0.050 3.910 3.960 0.000 0.000 0.218 179 G HA3 -0.050 3.910 3.960 0.000 0.000 0.218 179 G C 1.464 176.211 174.900 -0.255 0.000 1.140 179 G CA 0.692 45.691 45.100 -0.168 0.000 0.775 179 G HN 0.328 nan 8.290 nan 0.000 0.545 180 L N 0.485 121.498 121.223 -0.351 0.000 2.291 180 L HA 0.234 4.574 4.340 0.000 0.000 0.214 180 L C 2.169 178.832 176.870 -0.344 0.000 1.120 180 L CA 1.227 55.859 54.840 -0.346 0.000 0.799 180 L CB -0.711 41.170 42.059 -0.297 0.000 0.925 180 L HN 0.478 nan 8.230 nan 0.000 0.446 181 G N -2.773 105.869 108.800 -0.264 0.000 2.141 181 G HA2 -0.269 3.691 3.960 0.000 0.000 0.164 181 G HA3 -0.269 3.691 3.960 0.000 0.000 0.164 181 G C 0.015 174.756 174.900 -0.265 0.000 1.009 181 G CA -0.475 44.479 45.100 -0.243 0.000 0.677 181 G HN 0.246 nan 8.290 nan 0.000 0.508 182 Y N 0.680 120.939 120.300 -0.069 0.000 2.336 182 Y HA 0.431 4.981 4.550 0.000 0.000 0.331 182 Y C 1.307 177.203 175.900 -0.007 0.000 1.211 182 Y CA -0.039 58.042 58.100 -0.031 0.000 1.346 182 Y CB 0.774 39.221 38.460 -0.022 0.000 1.271 182 Y HN 0.114 nan 8.280 nan 0.000 0.538 183 Q N 2.619 122.532 119.800 0.188 0.000 2.441 183 Q HA 0.119 4.459 4.340 0.000 0.000 0.234 183 Q C 0.611 176.702 176.000 0.151 0.000 1.078 183 Q CA -0.203 55.677 55.803 0.128 0.000 0.907 183 Q CB 0.908 29.699 28.738 0.088 0.000 1.269 183 Q HN 0.735 nan 8.270 nan 0.000 0.502 184 V N 1.812 121.819 119.914 0.155 0.000 2.515 184 V HA -0.277 3.843 4.120 0.000 0.000 0.250 184 V C 1.643 177.848 176.094 0.185 0.000 1.058 184 V CA 2.033 64.450 62.300 0.196 0.000 1.064 184 V CB -0.801 31.133 31.823 0.185 0.000 0.675 184 V HN 0.781 nan 8.190 nan 0.000 0.461 185 D N 2.452 122.924 120.400 0.119 0.000 2.220 185 D HA -0.234 4.406 4.640 0.000 0.000 0.198 185 D C 1.710 178.080 176.300 0.117 0.000 1.001 185 D CA 2.296 56.354 54.000 0.098 0.000 0.875 185 D CB -0.294 40.547 40.800 0.069 0.000 0.921 185 D HN 0.483 nan 8.370 nan 0.000 0.454 186 K N 0.725 121.198 120.400 0.121 0.000 2.358 186 K HA 0.326 4.646 4.320 0.000 0.000 0.197 186 K C 1.140 177.807 176.600 0.111 0.000 1.025 186 K CA 0.528 56.878 56.287 0.106 0.000 1.104 186 K CB -0.534 32.018 32.500 0.086 0.000 0.855 186 K HN 0.608 nan 8.250 nan 0.000 0.531 187 I N -1.091 119.564 120.570 0.142 0.000 2.412 187 I HA 0.534 4.704 4.170 0.000 0.000 0.296 187 I C -2.855 173.343 176.117 0.135 0.000 0.987 187 I CA -2.808 58.534 61.300 0.069 0.000 1.180 187 I CB 1.999 39.956 38.000 -0.072 0.000 1.340 187 I HN -0.157 nan 8.210 nan 0.000 0.455 188 P HA 0.226 nan 4.420 nan 0.000 0.272 188 P C -1.096 176.215 177.300 0.017 0.000 1.240 188 P CA 0.073 63.261 63.100 0.147 0.000 0.791 188 P CB 0.471 32.225 31.700 0.090 0.000 0.978 189 F N 0.407 120.462 119.950 0.174 0.000 2.766 189 F HA 0.218 4.745 4.527 0.000 0.000 0.355 189 F C 0.112 176.059 175.800 0.245 0.000 1.434 189 F CA -0.593 57.508 58.000 0.168 0.000 1.139 189 F CB 0.428 39.516 39.000 0.146 0.000 1.816 189 F HN -0.002 nan 8.300 nan 0.000 0.600 190 I N 3.143 123.820 120.570 0.178 0.000 2.483 190 I HA 0.163 4.333 4.170 0.000 0.000 0.291 190 I C -2.276 173.781 176.117 -0.101 0.000 1.112 190 I CA -2.299 58.959 61.300 -0.069 0.000 1.350 190 I CB -0.391 37.562 38.000 -0.077 0.000 1.419 190 I HN 0.134 nan 8.210 nan 0.000 0.523 191 P HA 0.160 nan 4.420 nan 0.000 0.269 191 P C -0.157 177.010 177.300 -0.222 0.000 1.252 191 P CA 0.223 63.268 63.100 -0.093 0.000 0.780 191 P CB 1.008 32.550 31.700 -0.264 0.000 0.829 192 V N 0.918 120.766 119.914 -0.110 0.000 3.184 192 V HA 0.860 4.980 4.120 0.000 0.000 0.308 192 V C -0.136 175.904 176.094 -0.089 0.000 1.243 192 V CA -1.242 60.984 62.300 -0.123 0.000 1.058 192 V CB 1.671 33.425 31.823 -0.115 0.000 1.183 192 V HN 0.497 nan 8.190 nan 0.000 0.471 193 S N -0.689 114.956 115.700 -0.091 0.000 2.721 193 S HA 0.660 5.130 4.470 0.000 0.000 0.264 193 S C 0.555 175.105 174.600 -0.083 0.000 1.161 193 S CA 0.122 58.287 58.200 -0.059 0.000 1.113 193 S CB 1.017 64.203 63.200 -0.024 0.000 1.079 193 S HN 1.727 nan 8.310 nan 0.000 0.479 194 A N 4.883 127.678 122.820 -0.042 0.000 2.019 194 A HA 0.040 4.360 4.320 0.000 0.000 0.219 194 A C 1.680 179.267 177.584 0.006 0.000 1.164 194 A CA 0.841 52.838 52.037 -0.066 0.000 0.644 194 A CB -0.680 18.315 19.000 -0.007 0.000 0.805 194 A HN 0.979 nan 8.150 nan 0.000 0.449 195 W N 0.255 121.495 121.300 -0.099 0.000 2.441 195 W HA -0.054 4.606 4.660 0.000 0.000 0.302 195 W C 1.486 178.055 176.519 0.085 0.000 1.191 195 W CA 1.379 58.718 57.345 -0.010 0.000 1.327 195 W CB 0.063 29.516 29.460 -0.011 0.000 1.128 195 W HN 0.145 nan 8.180 nan 0.000 0.522 196 K N -0.461 119.930 120.400 -0.014 0.000 2.284 196 K HA 0.116 4.436 4.320 0.000 0.000 0.198 196 K C 1.455 177.949 176.600 -0.177 0.000 1.048 196 K CA 1.287 57.526 56.287 -0.080 0.000 0.987 196 K CB 0.065 32.601 32.500 0.060 0.000 0.800 196 K HN 0.330 nan 8.250 nan 0.000 0.486 197 G N 1.726 110.298 108.800 -0.380 0.000 2.192 197 G HA2 -0.159 3.801 3.960 0.000 0.000 0.193 197 G HA3 -0.159 3.801 3.960 0.000 0.000 0.193 197 G C -0.442 174.290 174.900 -0.280 0.000 0.999 197 G CA -0.324 44.432 45.100 -0.574 0.000 0.659 197 G HN 0.219 nan 8.290 nan 0.000 0.503 198 D N 1.441 121.749 120.400 -0.153 0.000 2.472 198 D HA 0.195 4.835 4.640 0.000 0.000 0.248 198 D C 1.075 177.298 176.300 -0.130 0.000 1.174 198 D CA 0.655 54.601 54.000 -0.089 0.000 0.883 198 D CB 0.314 41.125 40.800 0.019 0.000 1.149 198 D HN 0.251 nan 8.370 nan 0.000 0.488 199 N N 1.268 119.895 118.700 -0.122 0.000 2.909 199 N HA -0.184 4.556 4.740 0.000 0.000 0.242 199 N C 0.898 176.345 175.510 -0.104 0.000 0.975 199 N CA 0.237 53.215 53.050 -0.120 0.000 0.921 199 N CB -0.836 37.532 38.487 -0.198 0.000 1.112 199 N HN 0.317 nan 8.380 nan 0.000 0.581 200 L N 0.979 122.127 121.223 -0.126 0.000 2.007 200 L HA 0.036 4.376 4.340 0.000 0.000 0.205 200 L C 2.351 179.184 176.870 -0.062 0.000 1.073 200 L CA 1.863 56.633 54.840 -0.117 0.000 0.744 200 L CB -0.577 41.370 42.059 -0.187 0.000 0.898 200 L HN 0.480 nan 8.230 nan 0.000 0.435 201 I N -3.963 116.574 120.570 -0.055 0.000 3.565 201 I HA 0.205 4.375 4.170 0.000 0.000 0.287 201 I C 0.654 176.765 176.117 -0.011 0.000 1.193 201 I CA 0.342 61.635 61.300 -0.013 0.000 1.402 201 I CB -0.368 37.630 38.000 -0.002 0.000 1.284 201 I HN 0.071 nan 8.210 nan 0.000 0.454 202 E N 1.995 122.177 120.200 -0.030 0.000 2.191 202 E HA 0.451 4.801 4.350 0.000 0.000 0.274 202 E C -0.488 176.093 176.600 -0.033 0.000 0.948 202 E CA -0.722 55.663 56.400 -0.025 0.000 0.802 202 E CB 1.579 31.262 29.700 -0.029 0.000 1.137 202 E HN 0.086 nan 8.360 nan 0.000 0.397 203 R N 1.225 121.712 120.500 -0.023 0.000 2.678 203 R HA 0.036 4.376 4.340 0.000 0.000 0.264 203 R C -0.484 175.782 176.300 -0.057 0.000 0.995 203 R CA 0.510 56.593 56.100 -0.028 0.000 1.098 203 R CB 0.263 30.546 30.300 -0.028 0.000 0.949 203 R HN 0.359 nan 8.270 nan 0.000 0.422 204 S N 4.034 119.685 115.700 -0.081 0.000 2.422 204 S HA 0.320 4.790 4.470 0.000 0.000 0.298 204 S C -1.731 172.790 174.600 -0.132 0.000 1.118 204 S CA -1.741 56.394 58.200 -0.108 0.000 1.083 204 S CB 1.044 64.168 63.200 -0.127 0.000 0.971 204 S HN 0.444 nan 8.310 nan 0.000 0.478 205 P HA -0.029 nan 4.420 nan 0.000 0.219 205 P C 0.241 177.435 177.300 -0.176 0.000 1.146 205 P CA 1.061 64.087 63.100 -0.123 0.000 0.808 205 P CB 0.030 31.670 31.700 -0.101 0.000 0.779 206 N N -1.856 116.689 118.700 -0.257 0.000 2.412 206 N HA 0.110 4.850 4.740 0.000 0.000 0.184 206 N C 0.487 175.815 175.510 -0.302 0.000 1.101 206 N CA 0.567 53.355 53.050 -0.437 0.000 0.881 206 N CB -0.161 37.703 38.487 -1.039 0.000 0.969 206 N HN 0.139 nan 8.380 nan 0.000 0.459 207 M N 0.711 120.137 119.600 -0.289 0.000 2.389 207 M HA 0.248 4.728 4.480 0.000 0.000 0.206 207 M C -1.939 174.004 176.300 -0.595 0.000 0.976 207 M CA -1.444 53.507 55.300 -0.581 0.000 0.648 207 M CB 2.044 34.192 32.600 -0.752 0.000 1.474 207 M HN -0.100 nan 8.290 nan 0.000 0.398 208 P HA -0.129 nan 4.420 nan 0.000 0.222 208 P C 1.165 178.401 177.300 -0.108 0.000 1.153 208 P CA 1.302 64.310 63.100 -0.153 0.000 0.798 208 P CB -0.229 31.452 31.700 -0.032 0.000 0.796 209 W N -0.759 120.547 121.300 0.011 0.000 2.525 209 W HA -0.103 4.557 4.660 0.000 0.000 0.259 209 W C 1.913 178.439 176.519 0.012 0.000 1.253 209 W CA -0.126 57.222 57.345 0.004 0.000 1.262 209 W CB -1.801 27.660 29.460 0.002 0.000 1.122 209 W HN 0.001 nan 8.180 nan 0.000 0.607 210 Y N 2.919 122.903 120.300 -0.526 0.000 2.144 210 Y HA -0.121 4.429 4.550 0.000 0.000 0.272 210 Y C 1.264 177.068 175.900 -0.160 0.000 1.092 210 Y CA 2.234 60.054 58.100 -0.466 0.000 1.080 210 Y CB -0.727 37.248 38.460 -0.809 0.000 1.003 210 Y HN -0.133 nan 8.280 nan 0.000 0.477 211 N N 0.778 119.144 118.700 -0.556 0.000 2.740 211 N HA -0.146 4.594 4.740 0.000 0.000 0.248 211 N C -0.587 174.501 175.510 -0.703 0.000 1.062 211 N CA 1.024 53.781 53.050 -0.488 0.000 0.704 211 N CB -1.415 36.932 38.487 -0.233 0.000 0.968 211 N HN 0.703 nan 8.380 nan 0.000 0.547 212 G N -1.090 106.887 108.800 -1.372 0.000 3.042 212 G HA2 0.744 4.704 3.960 0.000 0.000 0.278 212 G HA3 0.744 4.704 3.960 0.000 0.000 0.278 212 G C -2.907 171.878 174.900 -0.191 0.000 1.371 212 G CA -1.055 43.600 45.100 -0.741 0.000 1.009 212 G HN -0.044 nan 8.290 nan 0.000 0.523 213 P HA 0.179 nan 4.420 nan 0.000 0.267 213 P C 0.671 178.118 177.300 0.245 0.000 1.200 213 P CA -0.054 63.130 63.100 0.140 0.000 0.772 213 P CB 0.553 32.329 31.700 0.127 0.000 0.855 214 T N -0.074 114.569 114.554 0.149 0.000 2.771 214 T HA 0.120 4.470 4.350 0.000 0.000 0.290 214 T C 1.071 175.809 174.700 0.062 0.000 1.005 214 T CA -0.515 61.644 62.100 0.098 0.000 0.944 214 T CB 0.085 68.982 68.868 0.048 0.000 1.147 214 T HN 0.170 nan 8.240 nan 0.000 0.534 215 L N 0.465 121.695 121.223 0.013 0.000 2.072 215 L HA 0.082 4.422 4.340 0.000 0.000 0.205 215 L C 2.506 179.391 176.870 0.027 0.000 1.079 215 L CA 1.424 56.264 54.840 0.000 0.000 0.752 215 L CB -0.940 41.094 42.059 -0.042 0.000 0.906 215 L HN 0.649 nan 8.230 nan 0.000 0.436 216 V N -0.180 119.761 119.914 0.044 0.000 2.407 216 V HA -0.257 3.863 4.120 0.000 0.000 0.248 216 V C 2.491 178.646 176.094 0.103 0.000 1.055 216 V CA 1.928 64.284 62.300 0.092 0.000 1.049 216 V CB -0.666 31.218 31.823 0.101 0.000 0.662 216 V HN 0.493 nan 8.190 nan 0.000 0.455 217 E N 0.305 120.554 120.200 0.082 0.000 2.110 217 E HA -0.185 4.165 4.350 0.000 0.000 0.193 217 E C 2.337 178.994 176.600 0.096 0.000 0.988 217 E CA 1.279 57.729 56.400 0.083 0.000 0.804 217 E CB -0.309 29.433 29.700 0.069 0.000 0.745 217 E HN 0.611 nan 8.360 nan 0.000 0.458 218 A N 1.192 124.064 122.820 0.087 0.000 1.898 218 A HA -0.151 4.169 4.320 0.000 0.000 0.216 218 A C 2.187 179.829 177.584 0.098 0.000 1.181 218 A CA 0.941 53.027 52.037 0.082 0.000 0.620 218 A CB -0.626 18.408 19.000 0.056 0.000 0.819 218 A HN 0.115 nan 8.150 nan 0.000 0.442 219 L N -0.349 120.930 121.223 0.093 0.000 1.990 219 L HA -0.241 4.099 4.340 0.000 0.000 0.213 219 L C 2.053 179.138 176.870 0.358 0.000 1.072 219 L CA 1.726 56.651 54.840 0.142 0.000 0.755 219 L CB -0.772 41.309 42.059 0.037 0.000 0.889 219 L HN 0.320 nan 8.230 nan 0.000 0.432 220 D N -0.581 119.999 120.400 0.301 0.000 2.309 220 D HA -0.174 4.466 4.640 0.000 0.000 0.212 220 D C 2.133 178.584 176.300 0.251 0.000 0.968 220 D CA 0.855 55.018 54.000 0.272 0.000 0.882 220 D CB -0.039 40.836 40.800 0.124 0.000 0.918 220 D HN 0.339 nan 8.370 nan 0.000 0.503 221 Q N 0.040 119.965 119.800 0.208 0.000 2.444 221 Q HA 0.079 4.419 4.340 0.000 0.000 0.206 221 Q C 0.956 177.066 176.000 0.183 0.000 0.948 221 Q CA -0.064 55.836 55.803 0.162 0.000 0.946 221 Q CB 0.380 29.185 28.738 0.112 0.000 1.027 221 Q HN 0.372 nan 8.270 nan 0.000 0.513 222 L N 0.163 121.536 121.223 0.250 0.000 2.464 222 L HA 0.158 4.498 4.340 0.000 0.000 0.224 222 L C 0.583 177.546 176.870 0.155 0.000 1.219 222 L CA 0.278 55.209 54.840 0.153 0.000 0.831 222 L CB 0.123 42.230 42.059 0.080 0.000 1.284 222 L HN 0.013 nan 8.230 nan 0.000 0.522 223 Q N 0.254 120.070 119.800 0.026 0.000 2.296 223 Q HA 0.469 4.809 4.340 0.000 0.000 0.254 223 Q C -2.737 173.227 176.000 -0.059 0.000 0.936 223 Q CA -1.580 54.247 55.803 0.039 0.000 0.834 223 Q CB 0.779 29.556 28.738 0.065 0.000 1.340 223 Q HN 0.341 nan 8.270 nan 0.000 0.428 224 P HA 0.394 nan 4.420 nan 0.000 0.268 224 P C -2.334 174.935 177.300 -0.050 0.000 1.208 224 P CA -0.574 62.451 63.100 -0.126 0.000 0.777 224 P CB 0.314 31.957 31.700 -0.094 0.000 0.875 225 P HA 0.371 nan 4.420 nan 0.000 0.285 225 P C -0.961 176.327 177.300 -0.020 0.000 1.280 225 P CA -0.864 62.221 63.100 -0.025 0.000 0.862 225 P CB 0.665 32.350 31.700 -0.024 0.000 1.153 226 A N 1.546 124.357 122.820 -0.014 0.000 2.587 226 A HA 0.003 4.323 4.320 0.000 0.000 0.233 226 A C 0.177 177.749 177.584 -0.020 0.000 1.049 226 A CA 0.460 52.488 52.037 -0.015 0.000 0.754 226 A CB -0.586 18.405 19.000 -0.016 0.000 0.977 226 A HN 0.457 nan 8.150 nan 0.000 0.509 227 K N 2.916 123.305 120.400 -0.018 0.000 2.354 227 K HA 0.317 4.637 4.320 0.000 0.000 0.257 227 K C -2.404 174.180 176.600 -0.026 0.000 1.062 227 K CA -1.536 54.738 56.287 -0.021 0.000 0.971 227 K CB 0.974 33.464 32.500 -0.016 0.000 1.305 227 K HN 0.434 nan 8.250 nan 0.000 0.449 228 P HA -0.014 nan 4.420 nan 0.000 0.230 228 P C -0.004 177.273 177.300 -0.039 0.000 1.791 228 P CA -0.157 62.919 63.100 -0.039 0.000 1.020 228 P CB 0.044 31.714 31.700 -0.050 0.000 1.977 229 V N 1.178 121.073 119.914 -0.033 0.000 3.264 229 V HA 0.175 4.295 4.120 0.000 0.000 0.304 229 V C 0.844 176.922 176.094 -0.027 0.000 1.086 229 V CA 0.465 62.747 62.300 -0.031 0.000 1.090 229 V CB 0.229 32.036 31.823 -0.027 0.000 1.112 229 V HN 0.555 nan 8.190 nan 0.000 0.472 230 D N 0.012 120.398 120.400 -0.023 0.000 2.748 230 D HA -0.144 4.496 4.640 0.000 0.000 0.189 230 D C 0.213 176.499 176.300 -0.022 0.000 0.982 230 D CA 1.222 55.210 54.000 -0.020 0.000 1.017 230 D CB -0.841 39.947 40.800 -0.020 0.000 1.076 230 D HN 0.706 nan 8.370 nan 0.000 0.446 231 K N 0.984 121.366 120.400 -0.029 0.000 2.098 231 K HA 0.468 4.788 4.320 0.000 0.000 0.261 231 K C -2.502 174.081 176.600 -0.029 0.000 0.987 231 K CA -1.493 54.774 56.287 -0.033 0.000 0.916 231 K CB 1.096 33.568 32.500 -0.047 0.000 1.039 231 K HN -0.168 nan 8.250 nan 0.000 0.455 232 P HA -0.066 nan 4.420 nan 0.000 0.268 232 P C -0.768 176.496 177.300 -0.060 0.000 1.208 232 P CA -0.452 62.639 63.100 -0.015 0.000 0.777 232 P CB 0.373 32.062 31.700 -0.018 0.000 0.875 233 L N 3.635 124.807 121.223 -0.085 0.000 2.540 233 L HA 0.084 4.425 4.340 0.000 0.000 0.276 233 L C 0.052 176.788 176.870 -0.222 0.000 1.212 233 L CA 1.159 55.870 54.840 -0.216 0.000 0.893 233 L CB -0.404 41.359 42.059 -0.494 0.000 1.138 233 L HN 0.240 nan 8.230 nan 0.000 0.491 234 R N 7.169 127.552 120.500 -0.196 0.000 2.483 234 R HA 0.501 4.841 4.340 0.000 0.000 0.303 234 R C -1.244 174.948 176.300 -0.180 0.000 0.987 234 R CA -0.392 55.596 56.100 -0.187 0.000 0.881 234 R CB 1.339 31.547 30.300 -0.152 0.000 1.177 234 R HN 0.685 nan 8.270 nan 0.000 0.451 235 I N 4.083 124.544 120.570 -0.181 0.000 2.537 235 I HA 0.272 4.442 4.170 0.000 0.000 0.276 235 I C -2.314 173.790 176.117 -0.021 0.000 1.063 235 I CA -2.174 59.061 61.300 -0.108 0.000 1.144 235 I CB 2.052 39.965 38.000 -0.145 0.000 1.252 235 I HN 0.049 nan 8.210 nan 0.000 0.480 236 P HA -0.060 nan 4.420 nan 0.000 0.262 236 P C -0.039 177.341 177.300 0.133 0.000 1.199 236 P CA 0.132 63.247 63.100 0.025 0.000 0.763 236 P CB 0.654 32.384 31.700 0.050 0.000 0.790 237 V N 4.208 124.225 119.914 0.172 0.000 2.455 237 V HA 0.139 4.259 4.120 0.000 0.000 0.273 237 V C 1.159 177.333 176.094 0.133 0.000 1.045 237 V CA 0.076 62.483 62.300 0.178 0.000 0.976 237 V CB 1.136 33.078 31.823 0.199 0.000 0.993 237 V HN 0.436 nan 8.190 nan 0.000 0.475 238 Q N 5.729 125.602 119.800 0.121 0.000 2.354 238 Q HA 0.252 4.592 4.340 0.000 0.000 0.203 238 Q C 0.501 176.542 176.000 0.069 0.000 0.933 238 Q CA 1.372 57.251 55.803 0.126 0.000 0.901 238 Q CB 0.033 28.873 28.738 0.170 0.000 1.007 238 Q HN 0.950 nan 8.270 nan 0.000 0.495 239 N N -2.248 116.457 118.700 0.008 0.000 3.545 239 N HA 0.422 5.162 4.740 0.000 0.000 0.227 239 N C -2.255 173.138 175.510 -0.196 0.000 1.380 239 N CA -0.480 52.493 53.050 -0.128 0.000 0.892 239 N CB 1.698 40.081 38.487 -0.174 0.000 1.441 239 N HN -0.127 nan 8.380 nan 0.000 0.497 240 V N 1.995 121.687 119.914 -0.370 0.000 2.567 240 V HA 0.484 4.604 4.120 0.000 0.000 0.298 240 V C -1.373 174.496 176.094 -0.375 0.000 1.047 240 V CA -0.605 61.522 62.300 -0.289 0.000 0.880 240 V CB 0.722 32.404 31.823 -0.234 0.000 1.009 240 V HN 0.586 nan 8.190 nan 0.000 0.429 241 Y N 1.251 121.487 120.300 -0.107 0.000 2.602 241 Y HA 0.692 5.242 4.550 0.000 0.000 0.330 241 Y C 0.722 176.571 175.900 -0.085 0.000 1.114 241 Y CA -0.926 57.127 58.100 -0.079 0.000 1.182 241 Y CB 2.082 40.505 38.460 -0.061 0.000 1.305 241 Y HN 0.514 nan 8.280 nan 0.000 0.502 242 S N 1.716 117.484 115.700 0.114 0.000 2.667 242 S HA 0.556 5.026 4.470 0.000 0.000 0.304 242 S C -1.292 173.334 174.600 0.045 0.000 1.135 242 S CA -0.444 57.780 58.200 0.040 0.000 1.125 242 S CB -0.641 62.563 63.200 0.007 0.000 0.996 242 S HN 0.442 nan 8.310 nan 0.000 0.474 243 I N 7.028 127.614 120.570 0.026 0.000 2.359 243 I HA 0.407 4.577 4.170 0.000 0.000 0.294 243 I C -1.935 174.186 176.117 0.006 0.000 0.987 243 I CA -2.255 59.052 61.300 0.011 0.000 1.225 243 I CB 1.368 39.361 38.000 -0.012 0.000 1.366 243 I HN 0.415 nan 8.210 nan 0.000 0.466 244 P HA 0.103 nan 4.420 nan 0.000 0.264 244 P C 0.723 178.027 177.300 0.007 0.000 1.193 244 P CA 0.386 63.490 63.100 0.007 0.000 0.763 244 P CB 0.716 32.420 31.700 0.008 0.000 0.810 245 G N 2.337 111.141 108.800 0.007 0.000 2.157 245 G HA2 -0.134 3.826 3.960 0.000 0.000 0.248 245 G HA3 -0.134 3.826 3.960 0.000 0.000 0.248 245 G C 0.533 175.439 174.900 0.009 0.000 0.979 245 G CA 0.393 45.498 45.100 0.009 0.000 0.650 245 G HN 0.835 nan 8.290 nan 0.000 0.529 246 A N -2.108 120.716 122.820 0.007 0.000 1.827 246 A HA 0.762 5.082 4.320 0.000 0.000 0.196 246 A C 2.058 179.644 177.584 0.002 0.000 1.833 246 A CA 1.761 53.801 52.037 0.006 0.000 1.363 246 A CB -0.018 18.984 19.000 0.004 0.000 1.439 246 A HN 2.502 nan 8.150 nan 0.000 0.391 247 G N -0.543 108.256 108.800 -0.003 0.000 2.445 247 G HA2 0.233 4.193 3.960 0.000 0.000 0.212 247 G HA3 0.233 4.193 3.960 0.000 0.000 0.212 247 G C 0.231 175.118 174.900 -0.021 0.000 1.217 247 G CA 0.325 45.419 45.100 -0.010 0.000 1.002 247 G HN 1.737 nan 8.290 nan 0.000 0.574 248 T N -1.469 113.060 114.554 -0.042 0.000 2.794 248 T HA 0.612 4.962 4.350 0.000 0.000 0.296 248 T C 0.144 174.785 174.700 -0.098 0.000 0.949 248 T CA 0.405 62.463 62.100 -0.071 0.000 1.101 248 T CB 1.281 70.083 68.868 -0.111 0.000 0.905 248 T HN 2.226 nan 8.240 nan 0.000 0.516 249 V N 4.319 124.181 119.914 -0.088 0.000 2.409 249 V HA 0.641 4.761 4.120 0.000 0.000 0.290 249 V C -2.861 173.132 176.094 -0.169 0.000 1.017 249 V CA -2.602 59.610 62.300 -0.147 0.000 0.841 249 V CB 1.735 33.510 31.823 -0.080 0.000 1.003 249 V HN 0.845 nan 8.190 nan 0.000 0.426 250 P HA 0.301 nan 4.420 nan 0.000 0.272 250 P C -0.615 176.546 177.300 -0.231 0.000 1.223 250 P CA 0.021 62.916 63.100 -0.341 0.000 0.784 250 P CB 1.741 33.151 31.700 -0.483 0.000 0.923 251 V N 1.241 121.155 119.914 -0.000 0.000 2.769 251 V HA 0.892 5.012 4.120 0.000 0.000 0.312 251 V C 0.658 176.825 176.094 0.122 0.000 1.061 251 V CA -0.036 62.310 62.300 0.076 0.000 0.931 251 V CB 1.753 33.621 31.823 0.076 0.000 1.010 251 V HN 1.024 nan 8.190 nan 0.000 0.433 252 G N 2.522 111.402 108.800 0.133 0.000 2.349 252 G HA2 0.412 4.372 3.960 0.000 0.000 0.294 252 G HA3 0.412 4.372 3.960 0.000 0.000 0.294 252 G C -1.863 173.076 174.900 0.065 0.000 1.380 252 G CA -0.848 44.318 45.100 0.109 0.000 0.811 252 G HN 0.557 nan 8.290 nan 0.000 0.519 253 R N 0.524 121.064 120.500 0.066 0.000 2.265 253 R HA 0.509 4.849 4.340 0.000 0.000 0.319 253 R C -0.169 176.131 176.300 -0.000 0.000 1.006 253 R CA -0.380 55.745 56.100 0.042 0.000 0.880 253 R CB 1.259 31.611 30.300 0.087 0.000 1.077 253 R HN 0.352 nan 8.270 nan 0.000 0.454 254 V N 5.657 125.543 119.914 -0.046 0.000 2.493 254 V HA -0.029 4.091 4.120 0.000 0.000 0.292 254 V C 1.319 177.380 176.094 -0.055 0.000 1.016 254 V CA 0.470 62.717 62.300 -0.089 0.000 1.097 254 V CB 1.011 32.762 31.823 -0.120 0.000 0.947 254 V HN 0.794 nan 8.190 nan 0.000 0.479 255 E N 2.426 122.585 120.200 -0.067 0.000 2.162 255 E HA 0.089 4.439 4.350 0.000 0.000 0.193 255 E C 0.871 177.433 176.600 -0.062 0.000 0.953 255 E CA 1.002 57.371 56.400 -0.051 0.000 0.849 255 E CB 0.730 30.399 29.700 -0.052 0.000 0.810 255 E HN 0.903 nan 8.360 nan 0.000 0.470 256 T N -2.543 111.961 114.554 -0.083 0.000 2.883 256 T HA 0.637 4.987 4.350 0.000 0.000 0.296 256 T C 0.604 175.251 174.700 -0.088 0.000 1.117 256 T CA -0.355 61.698 62.100 -0.078 0.000 1.006 256 T CB 2.430 71.252 68.868 -0.077 0.000 1.191 256 T HN 0.291 nan 8.240 nan 0.000 0.508 257 G N -0.138 108.623 108.800 -0.065 0.000 2.697 257 G HA2 0.069 4.029 3.960 0.000 0.000 0.240 257 G HA3 0.069 4.029 3.960 0.000 0.000 0.240 257 G C -0.868 173.996 174.900 -0.059 0.000 1.346 257 G CA -0.301 44.769 45.100 -0.051 0.000 0.887 257 G HN 1.607 nan 8.290 nan 0.000 0.569 258 V N 0.014 119.911 119.914 -0.028 0.000 2.686 258 V HA 0.633 4.753 4.120 0.000 0.000 0.306 258 V C -0.281 175.803 176.094 -0.017 0.000 1.065 258 V CA -0.496 61.783 62.300 -0.034 0.000 0.894 258 V CB 1.622 33.437 31.823 -0.014 0.000 1.004 258 V HN 1.094 nan 8.190 nan 0.000 0.424 259 L N 6.526 127.690 121.223 -0.099 0.000 2.296 259 L HA 0.783 5.123 4.340 0.000 0.000 0.286 259 L C -0.027 176.798 176.870 -0.076 0.000 1.023 259 L CA 0.032 54.797 54.840 -0.124 0.000 0.812 259 L CB 1.102 42.980 42.059 -0.301 0.000 1.223 259 L HN 0.811 nan 8.230 nan 0.000 0.421 260 R N 3.748 124.235 120.500 -0.022 0.000 2.750 260 R HA 0.704 5.044 4.340 0.000 0.000 0.281 260 R C -1.189 175.109 176.300 -0.004 0.000 0.972 260 R CA -1.054 55.034 56.100 -0.020 0.000 0.912 260 R CB 1.131 31.422 30.300 -0.014 0.000 1.187 260 R HN 0.311 nan 8.270 nan 0.000 0.464 261 V N 1.906 121.819 119.914 -0.001 0.000 2.814 261 V HA 0.126 4.246 4.120 0.000 0.000 0.307 261 V C 1.562 177.668 176.094 0.020 0.000 1.089 261 V CA 2.060 64.371 62.300 0.018 0.000 1.212 261 V CB 0.673 32.507 31.823 0.018 0.000 0.912 261 V HN 1.157 nan 8.190 nan 0.000 0.497 262 G N 3.149 111.969 108.800 0.033 0.000 2.241 262 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 262 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 262 G C 0.035 174.954 174.900 0.031 0.000 0.998 262 G CA 0.101 45.218 45.100 0.028 0.000 0.621 262 G HN 0.684 nan 8.290 nan 0.000 0.519 263 D N 1.206 121.630 120.400 0.040 0.000 2.443 263 D HA 0.321 4.961 4.640 0.000 0.000 0.239 263 D C 0.650 176.997 176.300 0.078 0.000 1.136 263 D CA 0.468 54.505 54.000 0.061 0.000 0.879 263 D CB 0.696 41.572 40.800 0.127 0.000 1.195 263 D HN 0.308 nan 8.370 nan 0.000 0.443 264 K N 1.010 121.456 120.400 0.077 0.000 2.258 264 K HA 0.392 4.712 4.320 0.000 0.000 0.284 264 K C -0.839 175.823 176.600 0.104 0.000 1.051 264 K CA -0.517 55.819 56.287 0.081 0.000 0.923 264 K CB 1.274 33.807 32.500 0.054 0.000 1.046 264 K HN 0.094 nan 8.250 nan 0.000 0.474 265 V N 4.497 124.446 119.914 0.058 0.000 2.656 265 V HA 0.355 4.476 4.120 0.000 0.000 0.307 265 V C -1.091 174.951 176.094 -0.087 0.000 1.051 265 V CA -0.818 61.449 62.300 -0.055 0.000 0.893 265 V CB 2.096 33.860 31.823 -0.098 0.000 0.999 265 V HN 0.503 nan 8.190 nan 0.000 0.426 266 V N 6.567 126.382 119.914 -0.165 0.000 2.513 266 V HA 0.620 4.740 4.120 0.000 0.000 0.299 266 V C -1.099 174.864 176.094 -0.217 0.000 1.035 266 V CA -0.411 61.837 62.300 -0.087 0.000 0.889 266 V CB 1.757 33.574 31.823 -0.011 0.000 0.988 266 V HN 0.704 nan 8.190 nan 0.000 0.440 267 F N 6.924 126.890 119.950 0.028 0.000 2.361 267 F HA 0.629 5.156 4.527 0.000 0.000 0.364 267 F C 0.232 176.040 175.800 0.013 0.000 1.120 267 F CA -0.383 57.630 58.000 0.023 0.000 1.102 267 F CB 1.676 40.688 39.000 0.020 0.000 1.183 267 F HN 0.371 nan 8.300 nan 0.000 0.476 268 M N 6.021 125.698 119.600 0.129 0.000 2.472 268 M HA 0.433 4.913 4.480 0.000 0.000 0.331 268 M C -1.896 174.461 176.300 0.095 0.000 1.170 268 M CA -2.946 52.404 55.300 0.085 0.000 1.009 268 M CB 1.751 34.369 32.600 0.030 0.000 1.672 268 M HN 0.089 nan 8.290 nan 0.000 0.453 269 P HA 0.123 nan 4.420 nan 0.000 0.236 269 P C -1.747 175.590 177.300 0.062 0.000 1.177 269 P CA 0.488 63.625 63.100 0.062 0.000 0.773 269 P CB -0.650 31.081 31.700 0.051 0.000 0.878 270 P HA -0.083 nan 4.420 nan 0.000 0.216 270 P C 1.127 178.463 177.300 0.061 0.000 1.150 270 P CA 2.323 65.457 63.100 0.058 0.000 0.837 270 P CB -0.557 31.174 31.700 0.053 0.000 0.786 271 G N -1.710 107.141 108.800 0.084 0.000 2.144 271 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 271 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 271 G C 0.115 175.068 174.900 0.089 0.000 0.988 271 G CA -0.030 45.114 45.100 0.074 0.000 0.659 271 G HN 0.572 nan 8.290 nan 0.000 0.522 272 V N -0.542 119.447 119.914 0.126 0.000 2.488 272 V HA 0.786 4.906 4.120 0.000 0.000 0.277 272 V C 0.567 176.785 176.094 0.207 0.000 1.046 272 V CA -0.744 61.635 62.300 0.131 0.000 0.986 272 V CB 1.542 33.414 31.823 0.081 0.000 0.989 272 V HN 0.628 nan 8.190 nan 0.000 0.475 273 V N 5.239 125.240 119.914 0.144 0.000 2.617 273 V HA 0.948 5.068 4.120 0.000 0.000 0.298 273 V C 0.893 177.081 176.094 0.158 0.000 1.048 273 V CA 0.400 62.785 62.300 0.142 0.000 0.964 273 V CB 1.104 32.978 31.823 0.085 0.000 1.004 273 V HN 1.329 nan 8.190 nan 0.000 0.466 274 G N 1.984 110.891 108.800 0.179 0.000 2.690 274 G HA2 0.607 4.567 3.960 0.000 0.000 0.293 274 G HA3 0.607 4.567 3.960 0.000 0.000 0.293 274 G C -1.644 173.342 174.900 0.144 0.000 1.399 274 G CA -0.510 44.695 45.100 0.174 0.000 0.890 274 G HN 0.693 nan 8.290 nan 0.000 0.485 275 E N 0.108 120.379 120.200 0.118 0.000 2.191 275 E HA 0.500 4.850 4.350 0.000 0.000 0.278 275 E C -0.657 176.017 176.600 0.124 0.000 0.972 275 E CA -0.652 55.809 56.400 0.102 0.000 0.804 275 E CB 1.862 31.603 29.700 0.069 0.000 1.110 275 E HN 0.174 nan 8.360 nan 0.000 0.394 276 V N 6.266 126.256 119.914 0.125 0.000 2.372 276 V HA 0.151 4.271 4.120 0.000 0.000 0.261 276 V C 1.216 177.370 176.094 0.101 0.000 1.055 276 V CA 0.029 62.419 62.300 0.150 0.000 0.930 276 V CB 0.635 32.546 31.823 0.146 0.000 1.031 276 V HN 0.762 nan 8.190 nan 0.000 0.479 277 R N 2.624 123.182 120.500 0.096 0.000 2.200 277 R HA 0.125 4.465 4.340 0.000 0.000 0.208 277 R C 0.565 176.901 176.300 0.060 0.000 1.033 277 R CA 0.868 57.007 56.100 0.065 0.000 1.000 277 R CB 0.314 30.645 30.300 0.052 0.000 0.906 277 R HN 0.825 nan 8.270 nan 0.000 0.462 278 S N -0.945 114.804 115.700 0.080 0.000 2.645 278 S HA 0.451 4.921 4.470 0.000 0.000 0.268 278 S C -1.045 173.611 174.600 0.093 0.000 1.110 278 S CA -1.102 57.138 58.200 0.066 0.000 0.823 278 S CB 1.302 64.532 63.200 0.049 0.000 1.091 278 S HN 0.015 nan 8.310 nan 0.000 0.466 279 I N 0.509 121.115 120.570 0.059 0.000 2.894 279 I HA 0.710 4.880 4.170 0.000 0.000 0.302 279 I C -0.969 175.159 176.117 0.017 0.000 1.188 279 I CA -0.404 60.929 61.300 0.056 0.000 1.014 279 I CB 2.386 40.391 38.000 0.008 0.000 1.242 279 I HN 0.921 nan 8.210 nan 0.000 0.430 280 E N 5.293 125.490 120.200 -0.004 0.000 2.311 280 E HA 0.489 4.839 4.350 0.000 0.000 0.281 280 E C -1.902 174.629 176.600 -0.116 0.000 0.905 280 E CA -0.693 55.681 56.400 -0.042 0.000 0.778 280 E CB 2.434 32.118 29.700 -0.026 0.000 1.240 280 E HN 0.621 nan 8.360 nan 0.000 0.410 281 M N 4.912 124.418 119.600 -0.156 0.000 2.142 281 M HA 0.362 4.842 4.480 0.000 0.000 0.299 281 M C -1.237 174.906 176.300 -0.261 0.000 0.960 281 M CA -0.248 54.860 55.300 -0.320 0.000 0.920 281 M CB 0.890 33.250 32.600 -0.400 0.000 1.541 281 M HN 0.736 nan 8.290 nan 0.000 0.429 282 H N 4.425 123.387 119.070 -0.180 0.000 2.756 282 H HA -0.211 4.345 4.556 0.000 0.000 0.315 282 H C -0.719 174.601 175.328 -0.014 0.000 1.210 282 H CA 1.649 57.608 56.048 -0.148 0.000 1.150 282 H CB -2.732 27.032 29.762 0.003 0.000 1.463 282 H HN 1.029 nan 8.280 nan 0.000 0.427 283 Y N -3.203 117.149 120.300 0.086 0.000 4.604 283 Y HA -0.336 4.214 4.550 0.000 0.000 0.230 283 Y C 0.881 176.807 175.900 0.044 0.000 1.066 283 Y CA 1.301 59.433 58.100 0.053 0.000 1.990 283 Y CB -1.016 37.482 38.460 0.064 0.000 1.619 283 Y HN 0.369 nan 8.280 nan 0.000 0.649 284 Q N 0.838 120.719 119.800 0.134 0.000 2.226 284 Q HA 0.360 4.700 4.340 0.000 0.000 0.256 284 Q C -0.069 175.955 176.000 0.040 0.000 0.962 284 Q CA -0.733 55.122 55.803 0.088 0.000 0.887 284 Q CB 1.709 30.489 28.738 0.070 0.000 1.282 284 Q HN 0.481 nan 8.270 nan 0.000 0.449 285 Q N 2.021 121.842 119.800 0.035 0.000 2.274 285 Q HA 0.499 4.839 4.340 0.000 0.000 0.256 285 Q C -1.210 174.792 176.000 0.003 0.000 0.927 285 Q CA -0.177 55.637 55.803 0.019 0.000 0.939 285 Q CB 0.522 29.274 28.738 0.024 0.000 1.201 285 Q HN 0.501 nan 8.270 nan 0.000 0.426 286 L N 2.677 123.895 121.223 -0.009 0.000 2.354 286 L HA 0.360 4.700 4.340 0.000 0.000 0.269 286 L C 0.519 177.380 176.870 -0.015 0.000 1.005 286 L CA -1.062 53.766 54.840 -0.021 0.000 0.819 286 L CB 1.798 43.829 42.059 -0.046 0.000 1.311 286 L HN 0.629 nan 8.230 nan 0.000 0.423 287 Q N 0.661 120.451 119.800 -0.017 0.000 2.339 287 Q HA 0.076 4.416 4.340 0.000 0.000 0.205 287 Q C -0.011 175.976 176.000 -0.023 0.000 0.925 287 Q CA 0.685 56.480 55.803 -0.014 0.000 0.898 287 Q CB 0.745 29.477 28.738 -0.010 0.000 1.013 287 Q HN 0.766 nan 8.270 nan 0.000 0.504 288 Q N -1.464 118.315 119.800 -0.035 0.000 2.501 288 Q HA 0.780 5.120 4.340 0.000 0.000 0.288 288 Q C -1.599 174.359 176.000 -0.070 0.000 1.051 288 Q CA -1.008 54.765 55.803 -0.050 0.000 0.788 288 Q CB 2.037 30.751 28.738 -0.040 0.000 1.469 288 Q HN -0.071 nan 8.270 nan 0.000 0.416 289 A N 0.984 123.747 122.820 -0.094 0.000 2.386 289 A HA 0.687 5.007 4.320 0.000 0.000 0.311 289 A C -1.202 176.321 177.584 -0.102 0.000 1.068 289 A CA -0.598 51.370 52.037 -0.114 0.000 0.743 289 A CB 1.859 20.764 19.000 -0.158 0.000 1.258 289 A HN 0.756 nan 8.150 nan 0.000 0.429 290 E N 1.146 121.295 120.200 -0.085 0.000 2.299 290 E HA 0.479 4.829 4.350 0.000 0.000 0.260 290 E C -2.682 173.883 176.600 -0.058 0.000 0.944 290 E CA -2.283 54.079 56.400 -0.064 0.000 0.815 290 E CB 1.541 31.215 29.700 -0.042 0.000 1.252 290 E HN 0.354 nan 8.360 nan 0.000 0.418 291 P HA -0.031 nan 4.420 nan 0.000 0.261 291 P C 0.346 177.642 177.300 -0.008 0.000 1.183 291 P CA 1.233 64.310 63.100 -0.037 0.000 0.761 291 P CB 0.325 32.003 31.700 -0.036 0.000 0.785 292 G N 2.544 111.352 108.800 0.013 0.000 2.278 292 G HA2 -0.164 3.796 3.960 0.000 0.000 0.210 292 G HA3 -0.164 3.796 3.960 0.000 0.000 0.210 292 G C -0.162 174.831 174.900 0.155 0.000 1.000 292 G CA -0.481 44.663 45.100 0.074 0.000 0.635 292 G HN 0.475 nan 8.290 nan 0.000 0.495 293 D N 1.363 121.785 120.400 0.035 0.000 2.425 293 D HA 0.317 4.957 4.640 0.000 0.000 0.247 293 D C -0.047 176.209 176.300 -0.073 0.000 1.147 293 D CA 0.090 54.041 54.000 -0.081 0.000 0.879 293 D CB 0.702 41.419 40.800 -0.138 0.000 1.179 293 D HN 0.178 nan 8.370 nan 0.000 0.456 294 N N 2.981 121.601 118.700 -0.133 0.000 2.589 294 N HA 0.224 4.964 4.740 0.000 0.000 0.232 294 N C -0.597 174.791 175.510 -0.204 0.000 1.015 294 N CA -0.377 52.617 53.050 -0.094 0.000 0.931 294 N CB 0.171 38.675 38.487 0.028 0.000 1.150 294 N HN 0.431 nan 8.380 nan 0.000 0.512 295 I N -1.067 119.429 120.570 -0.122 0.000 2.910 295 I HA 0.814 4.984 4.170 0.000 0.000 0.310 295 I C 0.448 176.584 176.117 0.032 0.000 1.043 295 I CA -1.183 60.066 61.300 -0.085 0.000 1.053 295 I CB 2.072 40.038 38.000 -0.057 0.000 1.242 295 I HN 0.184 nan 8.210 nan 0.000 0.452 296 G N 2.998 111.820 108.800 0.036 0.000 2.416 296 G HA2 0.706 4.666 3.960 0.000 0.000 0.329 296 G HA3 0.706 4.666 3.960 0.000 0.000 0.329 296 G C -1.312 173.730 174.900 0.235 0.000 1.173 296 G CA -0.535 44.621 45.100 0.094 0.000 0.929 296 G HN 0.692 nan 8.290 nan 0.000 0.475 297 F N 0.652 120.603 119.950 0.003 0.000 2.557 297 F HA 0.798 5.325 4.527 0.000 0.000 0.316 297 F C -0.042 175.787 175.800 0.049 0.000 1.141 297 F CA -2.351 55.660 58.000 0.018 0.000 0.922 297 F CB 1.267 40.278 39.000 0.017 0.000 1.194 297 F HN 0.658 nan 8.300 nan 0.000 0.443 298 A N 2.936 125.819 122.820 0.106 0.000 2.366 298 A HA 0.683 5.003 4.320 0.000 0.000 0.272 298 A C -0.793 176.839 177.584 0.079 0.000 1.135 298 A CA -0.569 51.487 52.037 0.031 0.000 0.804 298 A CB 0.548 19.569 19.000 0.036 0.000 1.064 298 A HN 0.783 nan 8.150 nan 0.000 0.499 299 V N 3.830 123.764 119.914 0.033 0.000 2.409 299 V HA 0.363 4.483 4.120 0.000 0.000 0.291 299 V C 0.499 176.626 176.094 0.054 0.000 1.020 299 V CA -0.679 61.678 62.300 0.096 0.000 0.848 299 V CB 1.385 33.300 31.823 0.153 0.000 0.990 299 V HN 0.993 nan 8.190 nan 0.000 0.430 300 R N 3.374 123.915 120.500 0.070 0.000 2.347 300 R HA 0.458 4.798 4.340 0.000 0.000 0.304 300 R C 1.074 177.398 176.300 0.040 0.000 1.072 300 R CA 1.002 57.129 56.100 0.045 0.000 0.980 300 R CB 0.473 30.802 30.300 0.048 0.000 0.986 300 R HN 1.163 nan 8.270 nan 0.000 0.448 301 G N 2.442 111.254 108.800 0.019 0.000 2.221 301 G HA2 -0.228 3.732 3.960 0.000 0.000 0.265 301 G HA3 -0.228 3.732 3.960 0.000 0.000 0.265 301 G C -0.525 174.379 174.900 0.006 0.000 1.041 301 G CA 0.201 45.309 45.100 0.013 0.000 0.807 301 G HN 0.483 nan 8.290 nan 0.000 0.502 302 V N 0.094 119.998 119.914 -0.017 0.000 2.531 302 V HA 0.729 4.849 4.120 0.000 0.000 0.301 302 V C 0.521 176.558 176.094 -0.094 0.000 1.034 302 V CA -0.091 62.173 62.300 -0.061 0.000 0.865 302 V CB 1.842 33.604 31.823 -0.102 0.000 0.995 302 V HN 0.595 nan 8.190 nan 0.000 0.424 303 S N 3.151 118.794 115.700 -0.096 0.000 2.610 303 S HA 0.295 4.765 4.470 0.000 0.000 0.273 303 S C 1.138 175.661 174.600 -0.129 0.000 1.274 303 S CA -0.375 57.771 58.200 -0.091 0.000 1.023 303 S CB 1.194 64.355 63.200 -0.065 0.000 0.962 303 S HN 0.823 nan 8.310 nan 0.000 0.523 304 K N 1.911 122.244 120.400 -0.112 0.000 2.218 304 K HA -0.107 4.213 4.320 0.000 0.000 0.205 304 K C 1.870 178.398 176.600 -0.120 0.000 1.046 304 K CA 1.873 58.084 56.287 -0.126 0.000 0.933 304 K CB -0.402 32.042 32.500 -0.093 0.000 0.728 304 K HN 0.670 nan 8.250 nan 0.000 0.454 305 S N -0.382 115.262 115.700 -0.094 0.000 2.561 305 S HA -0.055 4.416 4.470 0.000 0.000 0.225 305 S C 1.003 175.553 174.600 -0.084 0.000 0.977 305 S CA 0.844 58.997 58.200 -0.077 0.000 0.926 305 S CB 0.085 63.251 63.200 -0.055 0.000 0.769 305 S HN 0.282 nan 8.310 nan 0.000 0.533 306 D N 1.406 121.739 120.400 -0.112 0.000 2.338 306 D HA 0.300 4.940 4.640 0.000 0.000 0.208 306 D C 0.893 177.111 176.300 -0.138 0.000 0.997 306 D CA 0.511 54.445 54.000 -0.109 0.000 0.880 306 D CB 0.428 41.158 40.800 -0.116 0.000 0.980 306 D HN 0.682 nan 8.370 nan 0.000 0.509 307 I N -1.912 118.538 120.570 -0.202 0.000 3.042 307 I HA 0.575 4.745 4.170 0.000 0.000 0.310 307 I C -0.975 175.041 176.117 -0.170 0.000 1.117 307 I CA -1.010 60.152 61.300 -0.229 0.000 1.003 307 I CB 2.830 40.523 38.000 -0.513 0.000 1.228 307 I HN -0.303 nan 8.210 nan 0.000 0.443 308 K N 1.854 122.190 120.400 -0.108 0.000 2.571 308 K HA 0.420 4.740 4.320 0.000 0.000 0.289 308 K C -1.148 175.437 176.600 -0.025 0.000 1.028 308 K CA -1.108 55.132 56.287 -0.078 0.000 0.895 308 K CB 1.494 33.959 32.500 -0.058 0.000 1.534 308 K HN 0.774 nan 8.250 nan 0.000 0.421 309 R N -0.071 120.416 120.500 -0.021 0.000 2.566 309 R HA 0.070 4.410 4.340 0.000 0.000 0.273 309 R C 0.687 177.019 176.300 0.054 0.000 0.981 309 R CA 2.425 58.540 56.100 0.025 0.000 1.091 309 R CB -0.488 29.823 30.300 0.018 0.000 0.924 309 R HN 0.966 nan 8.270 nan 0.000 0.411 310 G N 2.908 111.772 108.800 0.108 0.000 2.279 310 G HA2 -0.229 3.731 3.960 0.000 0.000 0.223 310 G HA3 -0.229 3.731 3.960 0.000 0.000 0.223 310 G C -0.301 174.716 174.900 0.195 0.000 1.015 310 G CA 0.142 45.327 45.100 0.141 0.000 0.621 310 G HN 0.687 nan 8.290 nan 0.000 0.506 311 D N 0.595 121.083 120.400 0.146 0.000 2.382 311 D HA 0.460 5.101 4.640 0.000 0.000 0.240 311 D C 0.452 176.849 176.300 0.161 0.000 1.146 311 D CA 0.388 54.486 54.000 0.163 0.000 0.897 311 D CB 1.820 42.732 40.800 0.187 0.000 1.197 311 D HN 0.293 nan 8.370 nan 0.000 0.432 312 V N 0.798 120.769 119.914 0.096 0.000 2.540 312 V HA 0.563 4.683 4.120 0.000 0.000 0.302 312 V C 0.216 176.276 176.094 -0.056 0.000 1.035 312 V CA -1.004 61.289 62.300 -0.013 0.000 0.873 312 V CB 1.579 33.303 31.823 -0.164 0.000 0.992 312 V HN 0.669 nan 8.190 nan 0.000 0.428 313 A N 3.200 125.932 122.820 -0.146 0.000 2.310 313 A HA 0.948 5.268 4.320 0.000 0.000 0.299 313 A C 0.434 177.812 177.584 -0.344 0.000 1.147 313 A CA 0.356 52.138 52.037 -0.425 0.000 0.818 313 A CB 1.039 19.703 19.000 -0.560 0.000 1.096 313 A HN 1.285 nan 8.150 nan 0.000 0.495 314 G N 0.267 108.850 108.800 -0.362 0.000 2.749 314 G HA2 0.560 4.520 3.960 0.000 0.000 0.300 314 G HA3 0.560 4.520 3.960 0.000 0.000 0.300 314 G C -1.278 173.422 174.900 -0.334 0.000 1.352 314 G CA -0.637 44.259 45.100 -0.340 0.000 0.789 314 G HN 0.726 nan 8.290 nan 0.000 0.509 315 H N -0.025 118.975 119.070 -0.118 0.000 2.483 315 H HA 0.325 4.881 4.556 0.000 0.000 0.338 315 H C 1.006 176.296 175.328 -0.064 0.000 1.152 315 H CA -0.599 55.395 56.048 -0.089 0.000 1.264 315 H CB 1.956 31.673 29.762 -0.075 0.000 1.510 315 H HN 0.147 nan 8.280 nan 0.000 0.530 316 L N 1.225 122.504 121.223 0.094 0.000 2.127 316 L HA -0.186 4.154 4.340 0.000 0.000 0.211 316 L C 2.166 179.053 176.870 0.030 0.000 1.089 316 L CA 1.608 56.472 54.840 0.040 0.000 0.757 316 L CB -0.759 41.319 42.059 0.031 0.000 0.899 316 L HN 0.735 nan 8.230 nan 0.000 0.434 317 D N -1.429 118.989 120.400 0.031 0.000 2.277 317 D HA -0.129 4.511 4.640 0.000 0.000 0.208 317 D C 0.519 176.828 176.300 0.015 0.000 0.962 317 D CA 0.644 54.651 54.000 0.012 0.000 0.865 317 D CB 0.166 40.962 40.800 -0.007 0.000 0.939 317 D HN 0.124 nan 8.370 nan 0.000 0.510 318 K N 1.614 122.031 120.400 0.029 0.000 2.842 318 K HA 0.331 4.651 4.320 0.000 0.000 0.176 318 K C -2.609 173.992 176.600 0.001 0.000 1.080 318 K CA -1.688 54.609 56.287 0.016 0.000 0.954 318 K CB 1.932 34.443 32.500 0.019 0.000 1.203 318 K HN 0.214 nan 8.250 nan 0.000 0.611 319 P HA 0.369 nan 4.420 nan 0.000 0.278 319 P C -2.653 174.626 177.300 -0.035 0.000 1.258 319 P CA -1.848 61.237 63.100 -0.025 0.000 0.811 319 P CB 0.161 31.856 31.700 -0.009 0.000 1.063 320 P HA 0.078 nan 4.420 nan 0.000 0.267 320 P C -0.122 177.164 177.300 -0.022 0.000 1.205 320 P CA 0.513 63.581 63.100 -0.054 0.000 0.765 320 P CB -0.282 31.374 31.700 -0.074 0.000 0.828 321 T N 2.695 117.239 114.554 -0.016 0.000 2.908 321 T HA 0.115 4.465 4.350 0.000 0.000 0.301 321 T C 0.313 175.023 174.700 0.016 0.000 1.019 321 T CA 0.141 62.244 62.100 0.005 0.000 1.152 321 T CB 0.025 68.900 68.868 0.011 0.000 0.966 321 T HN 0.046 nan 8.240 nan 0.000 0.540 322 V N 3.137 123.068 119.914 0.029 0.000 2.370 322 V HA 0.563 4.683 4.120 0.000 0.000 0.283 322 V C 0.383 176.511 176.094 0.058 0.000 1.023 322 V CA -1.069 61.256 62.300 0.042 0.000 0.857 322 V CB 1.255 33.103 31.823 0.041 0.000 0.985 322 V HN 1.043 nan 8.190 nan 0.000 0.443 323 A N 3.555 126.421 122.820 0.077 0.000 2.316 323 A HA 0.404 4.724 4.320 0.000 0.000 0.311 323 A C 1.157 178.812 177.584 0.119 0.000 1.339 323 A CA -0.151 51.958 52.037 0.120 0.000 0.960 323 A CB 0.146 19.258 19.000 0.187 0.000 1.152 323 A HN 1.041 nan 8.150 nan 0.000 0.547 324 E N 2.784 123.039 120.200 0.092 0.000 2.047 324 E HA -0.106 4.244 4.350 0.000 0.000 0.191 324 E C 0.199 176.846 176.600 0.079 0.000 0.987 324 E CA 1.381 57.823 56.400 0.071 0.000 0.799 324 E CB 0.073 29.803 29.700 0.050 0.000 0.752 324 E HN 0.769 nan 8.360 nan 0.000 0.449 325 E N -0.750 119.508 120.200 0.097 0.000 2.393 325 E HA 0.448 4.798 4.350 0.000 0.000 0.273 325 E C -1.275 175.439 176.600 0.190 0.000 0.918 325 E CA -0.924 55.524 56.400 0.080 0.000 0.773 325 E CB 1.974 31.691 29.700 0.028 0.000 1.275 325 E HN 0.224 nan 8.360 nan 0.000 0.451 326 F N -1.146 118.862 119.950 0.097 0.000 2.619 326 F HA 0.543 5.070 4.527 0.000 0.000 0.308 326 F C -0.927 174.979 175.800 0.178 0.000 1.097 326 F CA -0.978 57.089 58.000 0.111 0.000 0.953 326 F CB 1.435 40.479 39.000 0.073 0.000 1.287 326 F HN 0.323 nan 8.300 nan 0.000 0.446 327 E N 1.973 122.420 120.200 0.411 0.000 2.214 327 E HA 0.780 5.130 4.350 0.000 0.000 0.274 327 E C -1.409 175.502 176.600 0.518 0.000 0.977 327 E CA -1.071 55.522 56.400 0.321 0.000 0.827 327 E CB 1.779 31.598 29.700 0.198 0.000 1.130 327 E HN 1.051 nan 8.360 nan 0.000 0.394 328 A N 3.738 126.847 122.820 0.482 0.000 2.549 328 A HA 0.480 4.800 4.320 0.000 0.000 0.297 328 A C -1.122 176.662 177.584 0.333 0.000 1.061 328 A CA -0.734 51.623 52.037 0.533 0.000 0.690 328 A CB 1.492 21.053 19.000 0.935 0.000 1.287 328 A HN 0.683 nan 8.150 nan 0.000 0.402 329 R N 1.464 122.091 120.500 0.211 0.000 2.221 329 R HA 0.616 4.956 4.340 0.000 0.000 0.327 329 R C -0.474 175.891 176.300 0.108 0.000 1.033 329 R CA -0.210 55.965 56.100 0.125 0.000 0.887 329 R CB 0.162 30.492 30.300 0.051 0.000 1.057 329 R HN 0.793 nan 8.270 nan 0.000 0.455 330 I N 0.458 121.118 120.570 0.150 0.000 3.067 330 I HA 0.675 4.846 4.170 0.000 0.000 0.312 330 I C -1.488 174.736 176.117 0.179 0.000 1.073 330 I CA -1.123 60.268 61.300 0.152 0.000 1.016 330 I CB 2.040 40.211 38.000 0.285 0.000 1.227 330 I HN 0.551 nan 8.210 nan 0.000 0.456 331 F N 3.487 123.447 119.950 0.018 0.000 2.539 331 F HA 0.667 5.194 4.527 0.000 0.000 0.318 331 F C -1.171 174.668 175.800 0.064 0.000 1.135 331 F CA -0.776 57.238 58.000 0.023 0.000 0.915 331 F CB 1.883 40.879 39.000 -0.008 0.000 1.176 331 F HN 0.297 nan 8.300 nan 0.000 0.440 332 V N 7.872 127.491 119.914 -0.491 0.000 2.389 332 V HA 0.095 4.215 4.120 0.000 0.000 0.264 332 V C 1.164 177.141 176.094 -0.196 0.000 1.049 332 V CA -0.289 61.877 62.300 -0.224 0.000 0.932 332 V CB 0.650 32.341 31.823 -0.220 0.000 1.011 332 V HN 0.775 nan 8.190 nan 0.000 0.475 333 I N 3.117 123.806 120.570 0.199 0.000 2.333 333 I HA 0.075 4.245 4.170 0.000 0.000 0.246 333 I C 0.496 176.827 176.117 0.357 0.000 1.106 333 I CA 1.312 62.827 61.300 0.359 0.000 1.411 333 I CB -0.034 38.197 38.000 0.385 0.000 1.082 333 I HN 0.780 nan 8.210 nan 0.000 0.420 334 W N 0.875 122.247 121.300 0.119 0.000 3.479 334 W HA 0.488 5.148 4.660 0.000 0.000 0.304 334 W C -1.218 175.399 176.519 0.165 0.000 1.243 334 W CA -0.474 56.937 57.345 0.109 0.000 1.202 334 W CB 0.827 30.342 29.460 0.092 0.000 1.346 334 W HN -0.015 nan 8.180 nan 0.000 0.539 335 H N 6.219 124.598 119.070 -1.153 0.000 3.153 335 H HA 0.148 4.705 4.556 0.000 0.000 0.323 335 H C -2.075 172.622 175.328 -1.052 0.000 1.096 335 H CA -0.794 54.519 56.048 -1.224 0.000 1.385 335 H CB 2.655 32.082 29.762 -0.559 0.000 2.027 335 H HN 0.353 nan 8.280 nan 0.000 0.499 336 P HA -0.082 nan 4.420 nan 0.000 0.222 336 P C 0.522 177.622 177.300 -0.334 0.000 1.147 336 P CA 1.245 63.963 63.100 -0.636 0.000 0.790 336 P CB 0.715 32.118 31.700 -0.496 0.000 0.780 337 S N -1.462 114.129 115.700 -0.182 0.000 3.896 337 S HA 0.650 5.120 4.470 0.000 0.000 0.190 337 S C -0.236 174.330 174.600 -0.057 0.000 1.171 337 S CA -0.110 58.036 58.200 -0.091 0.000 1.368 337 S CB 0.371 63.498 63.200 -0.121 0.000 1.688 337 S HN 0.125 nan 8.310 nan 0.000 0.791 338 A N 0.421 123.141 122.820 -0.167 0.000 2.350 338 A HA 0.828 5.148 4.320 0.000 0.000 0.324 338 A C -0.853 176.459 177.584 -0.454 0.000 1.118 338 A CA -0.787 51.058 52.037 -0.319 0.000 0.783 338 A CB 0.546 19.172 19.000 -0.623 0.000 1.236 338 A HN 0.622 nan 8.150 nan 0.000 0.457 339 I N 0.989 121.256 120.570 -0.504 0.000 2.437 339 I HA 0.536 4.706 4.170 0.000 0.000 0.298 339 I C 0.351 176.324 176.117 -0.240 0.000 0.984 339 I CA -0.062 60.840 61.300 -0.664 0.000 1.214 339 I CB 2.143 39.699 38.000 -0.741 0.000 1.365 339 I HN 0.645 nan 8.210 nan 0.000 0.469 340 T N 4.070 118.529 114.554 -0.158 0.000 2.868 340 T HA 0.344 4.694 4.350 0.000 0.000 0.306 340 T C -0.721 173.983 174.700 0.006 0.000 1.224 340 T CA -0.405 61.675 62.100 -0.033 0.000 1.012 340 T CB 1.705 70.561 68.868 -0.021 0.000 1.221 340 T HN 0.159 nan 8.240 nan 0.000 0.499 341 V N 3.048 122.955 119.914 -0.013 0.000 2.681 341 V HA 0.329 4.450 4.120 0.000 0.000 0.306 341 V C 1.800 177.900 176.094 0.009 0.000 1.077 341 V CA 1.923 64.208 62.300 -0.025 0.000 1.224 341 V CB 0.301 32.102 31.823 -0.037 0.000 0.879 341 V HN 1.345 nan 8.190 nan 0.000 0.494 342 G N 3.587 112.392 108.800 0.008 0.000 2.254 342 G HA2 -0.289 3.671 3.960 0.000 0.000 0.225 342 G HA3 -0.289 3.671 3.960 0.000 0.000 0.225 342 G C 0.063 175.011 174.900 0.080 0.000 1.003 342 G CA 0.144 45.261 45.100 0.028 0.000 0.622 342 G HN 0.996 nan 8.290 nan 0.000 0.507 343 Y N 2.703 122.987 120.300 -0.027 0.000 2.717 343 Y HA 0.436 4.986 4.550 0.000 0.000 0.330 343 Y C 0.309 176.235 175.900 0.043 0.000 1.217 343 Y CA 1.337 59.442 58.100 0.007 0.000 1.506 343 Y CB 0.819 39.270 38.460 -0.014 0.000 1.268 343 Y HN 0.065 nan 8.280 nan 0.000 0.561 344 T N 8.985 123.279 114.554 -0.433 0.000 3.317 344 T HA 0.253 4.603 4.350 0.000 0.000 0.361 344 T C -2.685 171.794 174.700 -0.369 0.000 1.499 344 T CA -1.029 60.896 62.100 -0.292 0.000 1.529 344 T CB 0.407 69.207 68.868 -0.113 0.000 0.997 344 T HN 0.458 nan 8.240 nan 0.000 0.624 345 P HA 0.351 nan 4.420 nan 0.000 0.276 345 P C 0.033 177.287 177.300 -0.075 0.000 1.252 345 P CA -0.545 62.422 63.100 -0.222 0.000 0.802 345 P CB 1.003 32.646 31.700 -0.095 0.000 1.035 346 V N 1.883 121.790 119.914 -0.011 0.000 2.546 346 V HA 0.271 4.392 4.120 0.000 0.000 0.284 346 V C -0.331 175.732 176.094 -0.051 0.000 1.050 346 V CA -0.510 61.746 62.300 -0.072 0.000 0.981 346 V CB -0.061 31.698 31.823 -0.108 0.000 0.990 346 V HN 0.200 nan 8.190 nan 0.000 0.474 347 I N 6.943 127.403 120.570 -0.182 0.000 2.321 347 I HA 0.455 4.625 4.170 0.000 0.000 0.291 347 I C 0.180 176.155 176.117 -0.237 0.000 0.998 347 I CA -0.152 61.038 61.300 -0.183 0.000 1.227 347 I CB 0.756 38.524 38.000 -0.386 0.000 1.368 347 I HN 0.670 nan 8.210 nan 0.000 0.466 348 H N 6.091 125.158 119.070 -0.006 0.000 2.581 348 H HA 0.552 5.109 4.556 0.000 0.000 0.308 348 H C -0.627 174.690 175.328 -0.018 0.000 1.040 348 H CA -0.462 55.575 56.048 -0.019 0.000 1.231 348 H CB 1.769 31.553 29.762 0.036 0.000 1.396 348 H HN 0.297 nan 8.280 nan 0.000 0.467 349 V N 1.578 121.428 119.914 -0.107 0.000 2.876 349 V HA 0.171 4.291 4.120 0.000 0.000 0.312 349 V C 0.592 176.415 176.094 -0.451 0.000 1.085 349 V CA -1.086 61.121 62.300 -0.155 0.000 0.945 349 V CB 1.654 33.336 31.823 -0.235 0.000 1.017 349 V HN 1.137 nan 8.190 nan 0.000 0.428 350 H N 1.839 120.958 119.070 0.081 0.000 1.452 350 H HA -0.361 4.196 4.556 0.000 0.000 0.090 350 H C 1.212 176.589 175.328 0.082 0.000 1.060 350 H CA 2.073 58.163 56.048 0.071 0.000 1.901 350 H CB -1.764 28.026 29.762 0.047 0.000 2.257 350 H HN 0.573 nan 8.280 nan 0.000 0.961 351 T N 0.739 115.427 114.554 0.222 0.000 3.044 351 T HA 0.559 4.910 4.350 0.000 0.000 0.250 351 T C 0.850 175.566 174.700 0.028 0.000 1.081 351 T CA 0.348 62.551 62.100 0.171 0.000 1.040 351 T CB -0.202 68.826 68.868 0.266 0.000 0.962 351 T HN 0.799 nan 8.240 nan 0.000 0.506 352 A N 1.705 124.398 122.820 -0.211 0.000 2.286 352 A HA 0.675 4.995 4.320 0.000 0.000 0.286 352 A C 0.139 177.602 177.584 -0.202 0.000 1.097 352 A CA -0.585 51.340 52.037 -0.187 0.000 0.821 352 A CB 0.527 19.384 19.000 -0.238 0.000 1.076 352 A HN 0.341 nan 8.150 nan 0.000 0.490 353 S N 0.091 115.679 115.700 -0.187 0.000 2.775 353 S HA 0.585 5.055 4.470 0.000 0.000 0.277 353 S C -1.091 173.362 174.600 -0.246 0.000 1.156 353 S CA -0.543 57.456 58.200 -0.335 0.000 1.081 353 S CB 0.730 63.687 63.200 -0.405 0.000 1.054 353 S HN 0.807 nan 8.310 nan 0.000 0.482 354 V N 2.373 122.144 119.914 -0.239 0.000 2.638 354 V HA 0.520 4.640 4.120 0.000 0.000 0.306 354 V C 0.163 176.174 176.094 -0.139 0.000 1.052 354 V CA -0.671 61.541 62.300 -0.146 0.000 0.885 354 V CB 2.191 33.956 31.823 -0.096 0.000 0.999 354 V HN 0.940 nan 8.190 nan 0.000 0.424 355 S N 2.995 118.637 115.700 -0.097 0.000 2.549 355 S HA 0.507 4.977 4.470 0.000 0.000 0.283 355 S C 0.048 174.617 174.600 -0.052 0.000 1.320 355 S CA -0.310 57.843 58.200 -0.078 0.000 1.058 355 S CB 0.660 63.825 63.200 -0.057 0.000 0.882 355 S HN 0.820 nan 8.310 nan 0.000 0.498 356 S N 1.901 117.579 115.700 -0.037 0.000 2.548 356 S HA 0.437 4.907 4.470 0.000 0.000 0.276 356 S C -0.554 174.109 174.600 0.105 0.000 1.129 356 S CA -0.921 57.295 58.200 0.027 0.000 0.931 356 S CB 1.630 64.835 63.200 0.008 0.000 1.068 356 S HN 0.679 nan 8.310 nan 0.000 0.480 357 R N 2.014 122.547 120.500 0.054 0.000 2.308 357 R HA 0.430 4.770 4.340 0.000 0.000 0.305 357 R C -0.617 175.644 176.300 -0.065 0.000 1.053 357 R CA -0.498 55.603 56.100 0.002 0.000 0.957 357 R CB 0.322 30.608 30.300 -0.024 0.000 1.022 357 R HN 0.656 nan 8.270 nan 0.000 0.461 358 I N 7.459 127.934 120.570 -0.158 0.000 2.505 358 I HA -0.037 4.133 4.170 0.000 0.000 0.287 358 I C 1.482 177.465 176.117 -0.223 0.000 1.104 358 I CA 0.335 61.403 61.300 -0.386 0.000 1.387 358 I CB 0.680 38.497 38.000 -0.306 0.000 1.404 358 I HN 0.724 nan 8.210 nan 0.000 0.528 359 I N 2.299 122.729 120.570 -0.233 0.000 3.854 359 I HA 0.356 4.526 4.170 0.000 0.000 0.312 359 I C 0.572 176.614 176.117 -0.125 0.000 1.273 359 I CA 0.240 61.458 61.300 -0.137 0.000 1.298 359 I CB 0.329 38.266 38.000 -0.105 0.000 1.071 359 I HN 0.553 nan 8.210 nan 0.000 0.428 360 E N 1.537 121.637 120.200 -0.167 0.000 2.335 360 E HA 0.459 4.809 4.350 0.000 0.000 0.280 360 E C -1.367 175.140 176.600 -0.155 0.000 0.918 360 E CA -0.713 55.611 56.400 -0.128 0.000 0.765 360 E CB 2.505 32.150 29.700 -0.092 0.000 1.218 360 E HN 0.247 nan 8.360 nan 0.000 0.425 361 I N 5.619 126.118 120.570 -0.119 0.000 2.268 361 I HA 0.138 4.308 4.170 0.000 0.000 0.290 361 I C 1.210 177.280 176.117 -0.079 0.000 1.125 361 I CA -0.259 60.976 61.300 -0.109 0.000 1.236 361 I CB 0.508 38.447 38.000 -0.102 0.000 1.469 361 I HN 0.485 nan 8.210 nan 0.000 0.512 362 K N 3.968 124.328 120.400 -0.066 0.000 2.020 362 K HA -0.045 4.275 4.320 0.000 0.000 0.212 362 K C 0.801 177.377 176.600 -0.040 0.000 1.050 362 K CA 1.259 57.520 56.287 -0.043 0.000 0.929 362 K CB 0.011 32.496 32.500 -0.024 0.000 0.714 362 K HN 0.656 nan 8.250 nan 0.000 0.443 363 A N 0.572 123.369 122.820 -0.039 0.000 2.587 363 A HA 0.430 4.750 4.320 0.000 0.000 0.293 363 A C -1.442 176.111 177.584 -0.051 0.000 1.087 363 A CA -0.789 51.223 52.037 -0.041 0.000 0.692 363 A CB 1.627 20.613 19.000 -0.023 0.000 1.291 363 A HN 0.021 nan 8.150 nan 0.000 0.407 364 K N 1.561 121.923 120.400 -0.063 0.000 2.159 364 K HA 0.655 4.975 4.320 0.000 0.000 0.266 364 K C -1.194 175.381 176.600 -0.043 0.000 0.975 364 K CA -0.394 55.851 56.287 -0.070 0.000 0.865 364 K CB 0.686 33.122 32.500 -0.107 0.000 1.087 364 K HN 0.668 nan 8.250 nan 0.000 0.446 365 L N 2.471 123.679 121.223 -0.025 0.000 2.343 365 L HA 0.229 4.569 4.340 0.000 0.000 0.275 365 L C 0.609 177.476 176.870 -0.004 0.000 1.056 365 L CA -0.827 54.010 54.840 -0.006 0.000 0.804 365 L CB 1.159 43.227 42.059 0.016 0.000 1.203 365 L HN 0.719 nan 8.230 nan 0.000 0.440 366 D N 2.873 123.273 120.400 -0.001 0.000 2.488 366 D HA 0.006 4.646 4.640 0.000 0.000 0.238 366 D C -1.765 174.549 176.300 0.023 0.000 1.138 366 D CA -1.008 52.994 54.000 0.004 0.000 0.873 366 D CB 1.815 42.616 40.800 0.002 0.000 1.183 366 D HN 0.276 nan 8.370 nan 0.000 0.458 367 P HA -0.022 nan 4.420 nan 0.000 0.223 367 P C 0.634 177.963 177.300 0.048 0.000 1.151 367 P CA 1.079 64.215 63.100 0.059 0.000 0.787 367 P CB 0.388 32.121 31.700 0.056 0.000 0.788 368 K N -1.514 118.903 120.400 0.027 0.000 2.329 368 K HA 0.115 4.435 4.320 0.000 0.000 0.198 368 K C 1.340 177.946 176.600 0.010 0.000 1.085 368 K CA 1.400 57.697 56.287 0.017 0.000 0.961 368 K CB 0.160 32.668 32.500 0.013 0.000 0.971 368 K HN 0.155 nan 8.250 nan 0.000 0.502 369 T N -3.402 111.158 114.554 0.010 0.000 3.058 369 T HA 0.231 4.581 4.350 0.000 0.000 0.278 369 T C 1.214 175.919 174.700 0.008 0.000 0.974 369 T CA 0.293 62.397 62.100 0.006 0.000 0.893 369 T CB 0.993 69.863 68.868 0.004 0.000 1.138 369 T HN 0.252 nan 8.240 nan 0.000 0.529 370 G N 1.988 110.795 108.800 0.012 0.000 2.166 370 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 370 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 370 G C -0.114 174.792 174.900 0.011 0.000 0.986 370 G CA 0.513 45.621 45.100 0.015 0.000 0.683 370 G HN 0.810 nan 8.290 nan 0.000 0.527 371 Q N -0.439 119.364 119.800 0.006 0.000 2.249 371 Q HA 0.686 5.026 4.340 0.000 0.000 0.226 371 Q C 0.461 176.460 176.000 -0.001 0.000 0.983 371 Q CA -0.906 54.899 55.803 0.003 0.000 0.930 371 Q CB 0.829 29.568 28.738 0.002 0.000 1.193 371 Q HN 0.269 nan 8.270 nan 0.000 0.508 372 V N 1.307 121.219 119.914 -0.003 0.000 2.521 372 V HA 0.037 4.157 4.120 0.000 0.000 0.286 372 V C 0.331 176.415 176.094 -0.017 0.000 1.034 372 V CA 0.041 62.335 62.300 -0.011 0.000 1.045 372 V CB 1.043 32.860 31.823 -0.010 0.000 0.974 372 V HN 0.726 nan 8.190 nan 0.000 0.480 373 V N 4.048 123.947 119.914 -0.025 0.000 3.556 373 V HA 0.361 4.481 4.120 0.000 0.000 0.287 373 V C 0.384 176.453 176.094 -0.042 0.000 1.422 373 V CA 0.492 62.774 62.300 -0.030 0.000 1.038 373 V CB 0.388 32.193 31.823 -0.031 0.000 0.850 373 V HN 0.988 nan 8.190 nan 0.000 0.437 374 E N 0.395 120.567 120.200 -0.047 0.000 2.647 374 E HA 0.240 4.590 4.350 0.000 0.000 0.320 374 E C -1.208 175.358 176.600 -0.056 0.000 0.951 374 E CA -0.384 55.981 56.400 -0.057 0.000 0.809 374 E CB 1.224 30.875 29.700 -0.082 0.000 1.295 374 E HN 0.368 nan 8.360 nan 0.000 0.407 375 Q N 2.924 122.696 119.800 -0.047 0.000 2.261 375 Q HA 0.303 4.643 4.340 0.000 0.000 0.252 375 Q C -0.391 175.577 176.000 -0.053 0.000 0.915 375 Q CA -0.544 55.233 55.803 -0.043 0.000 0.915 375 Q CB 0.766 29.485 28.738 -0.032 0.000 1.204 375 Q HN 0.491 nan 8.270 nan 0.000 0.421 376 N N 1.674 120.341 118.700 -0.056 0.000 2.669 376 N HA -0.126 4.614 4.740 0.000 0.000 0.266 376 N C -2.484 172.981 175.510 -0.074 0.000 1.024 376 N CA 0.253 53.267 53.050 -0.060 0.000 0.766 376 N CB -1.026 37.433 38.487 -0.046 0.000 0.898 376 N HN 0.475 nan 8.380 nan 0.000 0.548 377 P HA 0.030 nan 4.420 nan 0.000 0.271 377 P C 0.806 178.025 177.300 -0.134 0.000 1.218 377 P CA 0.010 63.019 63.100 -0.152 0.000 0.780 377 P CB 0.873 32.442 31.700 -0.218 0.000 0.901 378 Q N 1.806 121.537 119.800 -0.116 0.000 2.291 378 Q HA -0.003 4.337 4.340 0.000 0.000 0.205 378 Q C 0.187 176.248 176.000 0.102 0.000 0.970 378 Q CA 1.429 57.239 55.803 0.011 0.000 0.876 378 Q CB -0.401 28.393 28.738 0.093 0.000 0.935 378 Q HN 0.604 nan 8.270 nan 0.000 0.455 379 F N -3.354 116.541 119.950 -0.092 0.000 2.741 379 F HA 0.592 5.119 4.527 0.000 0.000 0.313 379 F C -1.738 173.979 175.800 -0.137 0.000 1.153 379 F CA -1.628 56.297 58.000 -0.125 0.000 0.931 379 F CB 0.781 39.702 39.000 -0.133 0.000 1.335 379 F HN -0.285 nan 8.300 nan 0.000 0.460 380 L N 1.821 123.068 121.223 0.040 0.000 2.319 380 L HA 0.711 5.051 4.340 0.000 0.000 0.267 380 L C -0.785 176.117 176.870 0.053 0.000 1.011 380 L CA -0.986 53.812 54.840 -0.071 0.000 0.818 380 L CB 2.383 44.362 42.059 -0.133 0.000 1.316 380 L HN 0.900 nan 8.230 nan 0.000 0.432 381 K N 0.588 120.976 120.400 -0.019 0.000 2.439 381 K HA 0.840 5.161 4.320 0.000 0.000 0.260 381 K C -0.842 175.687 176.600 -0.120 0.000 1.032 381 K CA -0.972 55.296 56.287 -0.032 0.000 0.882 381 K CB 1.627 34.181 32.500 0.089 0.000 1.420 381 K HN 0.492 nan 8.250 nan 0.000 0.455 382 A N 0.089 122.845 122.820 -0.108 0.000 2.565 382 A HA 0.366 4.686 4.320 0.000 0.000 0.237 382 A C 1.278 178.780 177.584 -0.136 0.000 1.053 382 A CA 1.127 53.098 52.037 -0.109 0.000 0.755 382 A CB -1.378 17.601 19.000 -0.036 0.000 0.980 382 A HN 1.451 nan 8.150 nan 0.000 0.506 383 G N 1.719 110.358 108.800 -0.268 0.000 2.179 383 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 383 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 383 G C -0.142 174.530 174.900 -0.381 0.000 0.977 383 G CA 0.423 45.361 45.100 -0.270 0.000 0.641 383 G HN 0.873 nan 8.290 nan 0.000 0.533 384 D N 0.901 121.036 120.400 -0.441 0.000 2.210 384 D HA 0.665 5.305 4.640 0.000 0.000 0.249 384 D C 0.543 176.629 176.300 -0.357 0.000 1.062 384 D CA 0.772 54.590 54.000 -0.302 0.000 0.891 384 D CB 1.517 42.191 40.800 -0.210 0.000 1.186 384 D HN 0.640 nan 8.370 nan 0.000 0.432 385 A N 0.924 123.679 122.820 -0.109 0.000 2.312 385 A HA 0.834 5.154 4.320 0.000 0.000 0.328 385 A C -0.648 176.932 177.584 -0.006 0.000 1.158 385 A CA -0.404 51.650 52.037 0.027 0.000 0.821 385 A CB 1.135 20.223 19.000 0.146 0.000 1.170 385 A HN 0.596 nan 8.150 nan 0.000 0.490 386 A N 1.437 124.270 122.820 0.020 0.000 2.605 386 A HA 0.618 4.938 4.320 0.000 0.000 0.294 386 A C -1.309 176.298 177.584 0.039 0.000 1.062 386 A CA -0.471 51.567 52.037 0.003 0.000 0.682 386 A CB 0.815 19.796 19.000 -0.031 0.000 1.278 386 A HN 0.633 nan 8.150 nan 0.000 0.410 387 I N 1.698 122.282 120.570 0.024 0.000 2.331 387 I HA 0.541 4.711 4.170 0.000 0.000 0.292 387 I C -0.347 175.780 176.117 0.017 0.000 0.998 387 I CA -0.492 60.836 61.300 0.047 0.000 1.267 387 I CB 0.871 38.893 38.000 0.037 0.000 1.386 387 I HN 0.331 nan 8.210 nan 0.000 0.476 388 V N 7.520 127.459 119.914 0.042 0.000 2.789 388 V HA 0.483 4.603 4.120 0.000 0.000 0.311 388 V C 0.017 176.037 176.094 -0.123 0.000 1.073 388 V CA -0.878 61.368 62.300 -0.090 0.000 0.921 388 V CB 3.013 34.749 31.823 -0.144 0.000 1.009 388 V HN 0.623 nan 8.190 nan 0.000 0.426 389 R N 2.979 123.327 120.500 -0.252 0.000 2.346 389 R HA 0.612 4.952 4.340 0.000 0.000 0.311 389 R C -1.528 174.482 176.300 -0.484 0.000 0.983 389 R CA -0.267 55.686 56.100 -0.246 0.000 0.880 389 R CB 1.563 31.782 30.300 -0.135 0.000 1.100 389 R HN 0.507 nan 8.270 nan 0.000 0.453 390 F N 1.256 120.912 119.950 -0.490 0.000 2.507 390 F HA 0.397 4.924 4.527 0.000 0.000 0.327 390 F C 0.407 175.927 175.800 -0.466 0.000 1.068 390 F CA -0.669 56.974 58.000 -0.594 0.000 0.965 390 F CB 1.838 40.136 39.000 -1.170 0.000 1.192 390 F HN 0.138 nan 8.300 nan 0.000 0.476 391 K N 4.277 124.630 120.400 -0.079 0.000 2.559 391 K HA 0.443 4.763 4.320 0.000 0.000 0.249 391 K C -2.974 173.626 176.600 -0.000 0.000 0.958 391 K CA -2.032 54.230 56.287 -0.042 0.000 0.901 391 K CB 1.498 33.978 32.500 -0.034 0.000 1.124 391 K HN 0.149 nan 8.250 nan 0.000 0.437 392 P HA -0.099 nan 4.420 nan 0.000 0.266 392 P C 0.783 178.093 177.300 0.016 0.000 1.195 392 P CA -0.299 62.822 63.100 0.035 0.000 0.768 392 P CB 0.814 32.558 31.700 0.073 0.000 0.838 393 V N 0.131 120.045 119.914 0.001 0.000 3.306 393 V HA 0.150 4.271 4.120 0.000 0.000 0.264 393 V C 0.518 176.611 176.094 -0.001 0.000 1.149 393 V CA 1.201 63.499 62.300 -0.003 0.000 1.143 393 V CB -0.880 30.936 31.823 -0.011 0.000 0.767 393 V HN 0.331 nan 8.190 nan 0.000 0.476 394 K N 0.286 120.687 120.400 0.000 0.000 2.482 394 K HA 0.572 4.892 4.320 0.000 0.000 0.257 394 K C -2.982 173.627 176.600 0.014 0.000 0.969 394 K CA -2.246 54.043 56.287 0.004 0.000 0.842 394 K CB 2.292 34.789 32.500 -0.005 0.000 1.359 394 K HN -0.049 nan 8.250 nan 0.000 0.441 395 P HA 0.021 nan 4.420 nan 0.000 0.265 395 P C -1.371 175.949 177.300 0.034 0.000 1.193 395 P CA -0.195 62.924 63.100 0.032 0.000 0.765 395 P CB 0.392 32.111 31.700 0.031 0.000 0.823 396 L N 4.324 125.574 121.223 0.045 0.000 2.505 396 L HA 0.363 4.703 4.340 0.000 0.000 0.266 396 L C -1.265 175.640 176.870 0.059 0.000 0.954 396 L CA -0.699 54.167 54.840 0.042 0.000 0.852 396 L CB 2.077 44.149 42.059 0.022 0.000 1.282 396 L HN 0.011 nan 8.230 nan 0.000 0.403 397 V N 5.881 125.854 119.914 0.098 0.000 2.439 397 V HA 0.545 4.665 4.120 0.000 0.000 0.271 397 V C 0.161 176.334 176.094 0.131 0.000 1.040 397 V CA 0.321 62.679 62.300 0.097 0.000 1.002 397 V CB 0.917 32.781 31.823 0.069 0.000 1.000 397 V HN 0.694 nan 8.190 nan 0.000 0.477 398 V N 2.638 122.562 119.914 0.016 0.000 3.130 398 V HA 0.943 5.063 4.120 0.000 0.000 0.310 398 V C -1.012 175.061 176.094 -0.036 0.000 1.158 398 V CA -0.869 61.404 62.300 -0.044 0.000 1.029 398 V CB 2.491 34.135 31.823 -0.299 0.000 1.057 398 V HN 0.681 nan 8.190 nan 0.000 0.436 399 E N 0.453 120.639 120.200 -0.024 0.000 2.356 399 E HA 0.470 4.820 4.350 0.000 0.000 0.275 399 E C -1.084 175.537 176.600 0.035 0.000 0.904 399 E CA -0.716 55.684 56.400 0.001 0.000 0.757 399 E CB 2.215 31.907 29.700 -0.013 0.000 1.232 399 E HN 0.777 nan 8.360 nan 0.000 0.442 400 K N 2.828 123.260 120.400 0.054 0.000 2.511 400 K HA -0.024 4.296 4.320 0.000 0.000 0.280 400 K C 0.631 177.307 176.600 0.126 0.000 1.008 400 K CA 0.135 56.484 56.287 0.104 0.000 1.050 400 K CB 0.236 32.789 32.500 0.089 0.000 0.889 400 K HN 0.520 nan 8.250 nan 0.000 0.484 401 F N 2.959 122.932 119.950 0.039 0.000 2.161 401 F HA -0.269 4.258 4.527 0.000 0.000 0.300 401 F C 2.316 178.128 175.800 0.021 0.000 1.089 401 F CA 2.150 60.169 58.000 0.031 0.000 1.282 401 F CB -0.112 38.910 39.000 0.036 0.000 1.010 401 F HN 0.630 nan 8.300 nan 0.000 0.485 402 S N -1.146 114.623 115.700 0.115 0.000 2.555 402 S HA -0.066 4.404 4.470 0.000 0.000 0.230 402 S C 1.483 176.049 174.600 -0.057 0.000 0.978 402 S CA 1.016 59.227 58.200 0.019 0.000 0.934 402 S CB -0.440 62.815 63.200 0.092 0.000 0.766 402 S HN 0.666 nan 8.310 nan 0.000 0.533 403 E N 0.526 120.691 120.200 -0.059 0.000 2.192 403 E HA 0.349 4.699 4.350 0.000 0.000 0.196 403 E C 0.064 176.603 176.600 -0.101 0.000 0.922 403 E CA 0.338 56.702 56.400 -0.060 0.000 0.924 403 E CB 0.326 30.012 29.700 -0.024 0.000 0.911 403 E HN 0.475 nan 8.360 nan 0.000 0.478 404 I N 3.081 123.587 120.570 -0.107 0.000 2.782 404 I HA 0.143 4.314 4.170 0.000 0.000 0.279 404 I C -2.071 173.952 176.117 -0.157 0.000 1.247 404 I CA -1.633 59.594 61.300 -0.121 0.000 1.062 404 I CB 1.604 39.557 38.000 -0.079 0.000 1.421 404 I HN -0.079 nan 8.210 nan 0.000 0.558 405 P HA -0.267 nan 4.420 nan 0.000 0.217 405 P C 1.249 178.490 177.300 -0.099 0.000 1.151 405 P CA 1.597 64.370 63.100 -0.545 0.000 0.849 405 P CB 0.074 31.223 31.700 -0.919 0.000 0.787 406 Q N -0.520 119.242 119.800 -0.063 0.000 2.364 406 Q HA -0.045 4.295 4.340 0.000 0.000 0.207 406 Q C 1.744 177.803 176.000 0.098 0.000 0.970 406 Q CA 0.979 56.805 55.803 0.038 0.000 0.888 406 Q CB -0.815 27.933 28.738 0.017 0.000 0.951 406 Q HN 0.370 nan 8.270 nan 0.000 0.469 407 L N 0.063 121.328 121.223 0.070 0.000 2.700 407 L HA 0.374 4.714 4.340 0.000 0.000 0.234 407 L C 0.898 177.857 176.870 0.149 0.000 1.156 407 L CA 0.447 55.366 54.840 0.133 0.000 0.946 407 L CB 0.392 42.452 42.059 0.001 0.000 1.216 407 L HN 0.245 nan 8.230 nan 0.000 0.493 408 G N 0.975 109.885 108.800 0.183 0.000 4.165 408 G HA2 0.216 4.176 3.960 0.000 0.000 0.287 408 G HA3 0.216 4.176 3.960 0.000 0.000 0.287 408 G C 0.185 175.317 174.900 0.387 0.000 1.019 408 G CA -0.358 44.887 45.100 0.242 0.000 0.806 408 G HN 0.301 nan 8.290 nan 0.000 0.447 409 R N -0.267 120.434 120.500 0.335 0.000 2.621 409 R HA 0.835 5.175 4.340 0.000 0.000 0.292 409 R C -1.050 175.373 176.300 0.205 0.000 0.969 409 R CA -0.929 55.294 56.100 0.205 0.000 0.887 409 R CB 1.566 32.008 30.300 0.236 0.000 1.180 409 R HN 0.171 nan 8.270 nan 0.000 0.450 410 F N -0.745 119.220 119.950 0.026 0.000 2.711 410 F HA 0.884 5.411 4.527 0.000 0.000 0.313 410 F C -1.681 174.152 175.800 0.055 0.000 1.141 410 F CA -1.490 56.523 58.000 0.022 0.000 0.941 410 F CB 1.368 40.344 39.000 -0.040 0.000 1.349 410 F HN 0.742 nan 8.300 nan 0.000 0.464 411 A N 2.382 125.411 122.820 0.348 0.000 2.330 411 A HA 0.804 5.124 4.320 0.000 0.000 0.327 411 A C -1.106 176.738 177.584 0.434 0.000 1.155 411 A CA -0.840 51.352 52.037 0.259 0.000 0.803 411 A CB 1.141 20.221 19.000 0.133 0.000 1.208 411 A HN 0.834 nan 8.150 nan 0.000 0.477 412 M N 2.669 122.497 119.600 0.381 0.000 2.088 412 M HA 0.406 4.887 4.480 0.000 0.000 0.346 412 M C -0.016 176.483 176.300 0.332 0.000 1.111 412 M CA 0.239 55.767 55.300 0.382 0.000 1.017 412 M CB 1.271 34.124 32.600 0.421 0.000 1.568 412 M HN 0.730 nan 8.290 nan 0.000 0.445 413 R N 1.468 122.162 120.500 0.322 0.000 2.854 413 R HA 0.762 5.102 4.340 0.000 0.000 0.271 413 R C -1.496 174.957 176.300 0.255 0.000 0.994 413 R CA -1.055 55.215 56.100 0.283 0.000 0.945 413 R CB 2.085 32.524 30.300 0.232 0.000 1.194 413 R HN 0.528 nan 8.270 nan 0.000 0.476 414 D N 0.989 121.546 120.400 0.262 0.000 2.836 414 D HA 0.186 4.826 4.640 0.000 0.000 0.215 414 D C -0.652 175.781 176.300 0.222 0.000 1.255 414 D CA -0.598 53.535 54.000 0.222 0.000 0.822 414 D CB 1.179 42.146 40.800 0.278 0.000 1.656 414 D HN 0.461 nan 8.370 nan 0.000 0.511 415 M N 3.004 122.696 119.600 0.154 0.000 2.461 415 M HA -0.261 4.219 4.480 0.000 0.000 0.203 415 M C 0.207 176.567 176.300 0.100 0.000 0.428 415 M CA 1.385 56.762 55.300 0.128 0.000 0.509 415 M CB -1.924 30.774 32.600 0.162 0.000 1.851 415 M HN 0.757 nan 8.290 nan 0.000 0.834 416 N N -1.298 117.450 118.700 0.079 0.000 2.829 416 N HA -0.200 4.540 4.740 0.000 0.000 0.250 416 N C -0.845 174.663 175.510 -0.004 0.000 1.090 416 N CA 0.945 54.009 53.050 0.024 0.000 0.781 416 N CB -0.042 38.436 38.487 -0.015 0.000 1.124 416 N HN 0.524 nan 8.380 nan 0.000 0.559 417 R N -0.250 120.283 120.500 0.056 0.000 2.837 417 R HA 0.376 4.716 4.340 0.000 0.000 0.271 417 R C -0.690 175.687 176.300 0.128 0.000 0.993 417 R CA -0.475 55.627 56.100 0.002 0.000 0.931 417 R CB 1.306 31.534 30.300 -0.119 0.000 1.206 417 R HN -0.056 nan 8.270 nan 0.000 0.474 418 T N 1.339 115.949 114.554 0.094 0.000 2.723 418 T HA 0.124 4.474 4.350 0.000 0.000 0.297 418 T C 1.437 176.331 174.700 0.323 0.000 0.925 418 T CA -0.172 62.032 62.100 0.173 0.000 1.030 418 T CB 0.871 69.809 68.868 0.116 0.000 0.905 418 T HN 0.203 nan 8.240 nan 0.000 0.502 419 V N 2.946 123.100 119.914 0.401 0.000 2.599 419 V HA 0.320 4.440 4.120 0.000 0.000 0.245 419 V C 1.400 177.715 176.094 0.368 0.000 1.046 419 V CA 1.374 63.964 62.300 0.483 0.000 1.065 419 V CB -0.212 31.919 31.823 0.513 0.000 0.703 419 V HN 0.977 nan 8.190 nan 0.000 0.464 420 G N -0.662 108.331 108.800 0.322 0.000 2.600 420 G HA2 0.648 4.608 3.960 0.000 0.000 0.293 420 G HA3 0.648 4.608 3.960 0.000 0.000 0.293 420 G C -1.564 173.466 174.900 0.216 0.000 1.408 420 G CA -0.310 44.957 45.100 0.279 0.000 0.782 420 G HN 0.245 nan 8.290 nan 0.000 0.482 421 I N -2.524 118.135 120.570 0.149 0.000 3.042 421 I HA 1.009 5.179 4.170 0.000 0.000 0.310 421 I C 0.015 175.981 176.117 -0.252 0.000 1.117 421 I CA -1.235 60.032 61.300 -0.055 0.000 1.003 421 I CB 2.301 40.277 38.000 -0.040 0.000 1.228 421 I HN 1.133 nan 8.210 nan 0.000 0.443 422 G N 2.905 111.261 108.800 -0.739 0.000 2.576 422 G HA2 0.634 4.594 3.960 0.000 0.000 0.290 422 G HA3 0.634 4.594 3.960 0.000 0.000 0.290 422 G C -1.632 172.756 174.900 -0.855 0.000 1.442 422 G CA -0.853 43.758 45.100 -0.815 0.000 0.792 422 G HN 1.020 nan 8.290 nan 0.000 0.491 423 I N -1.470 118.861 120.570 -0.400 0.000 2.608 423 I HA 0.781 4.951 4.170 0.000 0.000 0.295 423 I C -0.005 176.190 176.117 0.130 0.000 1.049 423 I CA -1.460 59.698 61.300 -0.236 0.000 1.063 423 I CB 2.149 39.776 38.000 -0.622 0.000 1.248 423 I HN 0.526 nan 8.210 nan 0.000 0.424 424 V N 4.058 124.133 119.914 0.269 0.000 2.488 424 V HA 0.369 4.489 4.120 0.000 0.000 0.277 424 V C 0.937 177.179 176.094 0.247 0.000 1.046 424 V CA 1.019 63.493 62.300 0.291 0.000 0.986 424 V CB 1.052 32.925 31.823 0.084 0.000 0.989 424 V HN 1.078 nan 8.190 nan 0.000 0.475 425 T N 1.322 116.027 114.554 0.251 0.000 3.000 425 T HA 0.296 4.646 4.350 0.000 0.000 0.248 425 T C 0.349 175.152 174.700 0.171 0.000 1.034 425 T CA 0.497 62.712 62.100 0.191 0.000 1.060 425 T CB 0.171 69.136 68.868 0.162 0.000 0.983 425 T HN 0.707 nan 8.240 nan 0.000 0.482 426 D N -0.439 120.082 120.400 0.203 0.000 2.596 426 D HA 0.639 5.279 4.640 0.000 0.000 0.262 426 D C -1.804 174.618 176.300 0.203 0.000 1.210 426 D CA -0.567 53.534 54.000 0.169 0.000 0.873 426 D CB 2.696 43.579 40.800 0.138 0.000 1.408 426 D HN 0.036 nan 8.370 nan 0.000 0.441 427 V N 1.522 121.529 119.914 0.155 0.000 2.711 427 V HA 0.329 4.449 4.120 0.000 0.000 0.304 427 V C -0.564 175.602 176.094 0.120 0.000 1.097 427 V CA -0.960 61.439 62.300 0.164 0.000 0.906 427 V CB 2.041 33.936 31.823 0.121 0.000 1.015 427 V HN 0.486 nan 8.190 nan 0.000 0.427 428 K N 6.090 126.563 120.400 0.123 0.000 2.250 428 K HA 0.476 4.796 4.320 0.000 0.000 0.280 428 K C -2.640 174.006 176.600 0.076 0.000 1.098 428 K CA -1.655 54.683 56.287 0.084 0.000 0.916 428 K CB 1.138 33.680 32.500 0.071 0.000 1.209 428 K HN 0.337 nan 8.250 nan 0.000 0.461 429 P HA 0.009 nan 4.420 nan 0.000 0.269 429 P C -1.068 176.259 177.300 0.046 0.000 1.209 429 P CA -0.207 62.924 63.100 0.052 0.000 0.776 429 P CB 1.186 32.910 31.700 0.040 0.000 0.876 430 A N 1.642 124.488 122.820 0.043 0.000 2.271 430 A HA 0.613 4.933 4.320 0.000 0.000 0.288 430 A C 0.282 177.884 177.584 0.030 0.000 1.094 430 A CA -0.470 51.589 52.037 0.037 0.000 0.828 430 A CB -0.186 18.837 19.000 0.038 0.000 1.091 430 A HN 0.496 nan 8.150 nan 0.000 0.493 431 K N 0.580 120.995 120.400 0.026 0.000 2.339 431 K HA 0.541 4.861 4.320 0.000 0.000 0.286 431 K C 0.090 176.704 176.600 0.023 0.000 1.050 431 K CA 0.018 56.319 56.287 0.023 0.000 0.956 431 K CB -0.217 32.294 32.500 0.020 0.000 0.990 431 K HN 1.915 nan 8.250 nan 0.000 0.475 432 V N -0.695 119.233 119.914 0.022 0.000 2.715 432 V HA 0.402 4.522 4.120 0.000 0.000 0.299 432 V C -0.285 175.822 176.094 0.023 0.000 1.054 432 V CA -0.502 61.812 62.300 0.024 0.000 1.077 432 V CB 1.506 33.343 31.823 0.022 0.000 0.972 432 V HN 0.776 nan 8.190 nan 0.000 0.484 433 D N 3.658 124.074 120.400 0.026 0.000 2.634 433 D HA 0.382 5.022 4.640 0.000 0.000 0.318 433 D C 0.382 176.699 176.300 0.029 0.000 1.226 433 D CA -0.437 53.578 54.000 0.025 0.000 0.899 433 D CB 0.162 40.976 40.800 0.023 0.000 1.025 433 D HN 0.756 nan 8.370 nan 0.000 0.501 434 I N 0.000 120.587 120.570 0.028 0.000 2.984 434 I HA 0.000 4.170 4.170 0.000 0.000 0.288 434 I CA 0.000 61.319 61.300 0.032 0.000 1.566 434 I CB 0.000 38.017 38.000 0.029 0.000 1.214 434 I HN 0.000 nan 8.210 nan 0.000 0.494