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 2ioa_1_B DATA FIRST_RESID 12 DATA SEQUENCE FGTLLGYAPG GVAIYSSDYS XXXXXXXXXX XVFRSYIDDE YMGHKWQCVE DATA SEQUENCE FARRFLFLNY GVVFTDVGMA WEIFSLRFLR EVVNDNILPL QAFPNGSPRA DATA SEQUENCE PVAGALLIWD KGGEFKDTGH VAIITQLHGN KVRIAEQNVI HSPLPQGQQW DATA SEQUENCE TRELEMVVEN GCYTLKDTFD DTTILGWMIQ TEDTEYSLPQ PEIAGELLKI DATA SEQUENCE SGARLENKGQ FDGKWLDEKD PLQNAYVQAN GQVINQDPYH YYTITESAEQ DATA SEQUENCE ELIKATNELH LMYLHATDKV LKDDNLLALF DIPKILWPRL RLSWQRRRHH DATA SEQUENCE MITGRMDFCM DERGLKVYEY NADSASCHTE AGLILERWAE QGYKGNGFNP DATA SEQUENCE AEGLINELAG AWKHSRARPF VHIMQDKDIE ENYHAQFMEQ ALHQAGFETR DATA SEQUENCE ILRGLDELGW XXXGQLIDGE GRLVNCVWKT WAWETAFDQI REVXXXXFAA DATA SEQUENCE VPIRTGHPQN EVRLIDVLLR PEVLVFEPLW TVIPGNKAIL PILWSLFPHH DATA SEQUENCE RYLLDTDFTV NDELVKTGYA VKPIAGRCGS NIDLVSHHEE VLDKTSGKFA DATA SEQUENCE EQKNIYQQLW CLPKVDGKYI QVCTFTVGGN YGGTCLRGDE SLVIKKESDI DATA SEQUENCE EPLIVVK 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.835 175.800 0.058 0.000 0.967 12 F CA 0.000 58.014 58.000 0.024 0.000 1.383 12 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 13 G N 2.608 111.001 108.800 -0.679 0.000 2.213 13 G HA2 -0.203 3.759 3.960 0.002 0.000 0.226 13 G HA3 -0.203 3.759 3.960 0.002 0.000 0.226 13 G C 0.187 174.921 174.900 -0.276 0.000 0.992 13 G CA -0.080 44.694 45.100 -0.543 0.000 0.632 13 G HN 0.889 nan 8.290 nan 0.000 0.511 14 T N 1.907 116.359 114.554 -0.169 0.000 2.928 14 T HA 0.384 4.735 4.350 0.002 0.000 0.305 14 T C 0.324 174.951 174.700 -0.121 0.000 1.035 14 T CA 0.226 62.267 62.100 -0.098 0.000 1.145 14 T CB 1.598 70.418 68.868 -0.078 0.000 0.963 14 T HN 0.686 nan 8.240 nan 0.000 0.545 15 L N 5.302 126.458 121.223 -0.112 0.000 2.325 15 L HA 0.267 4.608 4.340 0.002 0.000 0.284 15 L C 0.592 177.263 176.870 -0.332 0.000 1.089 15 L CA 0.169 54.831 54.840 -0.297 0.000 0.836 15 L CB -0.346 41.569 42.059 -0.240 0.000 1.184 15 L HN 0.680 nan 8.230 nan 0.000 0.444 16 L N 4.552 125.512 121.223 -0.439 0.000 2.221 16 L HA 0.473 4.814 4.340 0.002 0.000 0.202 16 L C 1.159 177.812 176.870 -0.361 0.000 1.074 16 L CA 0.578 55.211 54.840 -0.345 0.000 0.795 16 L CB -0.527 41.330 42.059 -0.338 0.000 0.960 16 L HN 0.794 nan 8.230 nan 0.000 0.458 17 G N -1.928 106.559 108.800 -0.522 0.000 2.494 17 G HA2 0.431 4.393 3.960 0.002 0.000 0.308 17 G HA3 0.431 4.393 3.960 0.002 0.000 0.308 17 G C -2.221 172.276 174.900 -0.673 0.000 1.263 17 G CA -0.468 44.367 45.100 -0.442 0.000 0.840 17 G HN -0.140 nan 8.290 nan 0.000 0.479 18 Y N -0.088 120.124 120.300 -0.145 0.000 2.457 18 Y HA 0.718 5.270 4.550 0.002 0.000 0.343 18 Y C 0.671 176.588 175.900 0.029 0.000 0.994 18 Y CA -0.259 57.802 58.100 -0.066 0.000 1.031 18 Y CB 2.070 40.497 38.460 -0.055 0.000 1.246 18 Y HN 0.850 nan 8.280 nan 0.000 0.449 19 A N 3.457 126.462 122.820 0.310 0.000 2.249 19 A HA 0.669 4.990 4.320 0.002 0.000 0.281 19 A C -2.646 175.162 177.584 0.373 0.000 1.127 19 A CA -1.849 50.430 52.037 0.403 0.000 0.833 19 A CB -0.182 19.267 19.000 0.748 0.000 1.140 19 A HN 0.504 nan 8.150 nan 0.000 0.502 20 P HA 0.231 nan 4.420 nan 0.000 0.264 20 P C 0.904 178.258 177.300 0.091 0.000 1.183 20 P CA 2.211 65.465 63.100 0.257 0.000 0.763 20 P CB 0.526 32.417 31.700 0.319 0.000 0.807 21 G N 2.271 111.071 108.800 -0.000 0.000 2.241 21 G HA2 -0.080 3.882 3.960 0.002 0.000 0.244 21 G HA3 -0.080 3.882 3.960 0.002 0.000 0.244 21 G C 0.639 175.486 174.900 -0.089 0.000 0.998 21 G CA 0.226 45.262 45.100 -0.107 0.000 0.621 21 G HN 1.100 nan 8.290 nan 0.000 0.519 22 G N -1.647 107.143 108.800 -0.016 0.000 2.392 22 G HA2 0.166 4.127 3.960 0.002 0.000 0.215 22 G HA3 0.166 4.127 3.960 0.002 0.000 0.215 22 G C -0.049 174.928 174.900 0.128 0.000 1.097 22 G CA 0.277 45.366 45.100 -0.018 0.000 0.840 22 G HN 1.582 nan 8.290 nan 0.000 0.492 23 V N 1.027 121.065 119.914 0.207 0.000 2.318 23 V HA 0.708 4.829 4.120 0.002 0.000 0.271 23 V C 1.195 177.442 176.094 0.255 0.000 1.030 23 V CA -0.363 62.065 62.300 0.215 0.000 0.844 23 V CB 0.732 32.667 31.823 0.186 0.000 1.015 23 V HN 1.360 nan 8.190 nan 0.000 0.460 24 A N 6.450 129.318 122.820 0.080 0.000 2.577 24 A HA 0.443 4.765 4.320 0.002 0.000 0.233 24 A C -0.116 177.176 177.584 -0.486 0.000 1.076 24 A CA 0.520 52.267 52.037 -0.483 0.000 0.767 24 A CB 0.009 18.621 19.000 -0.647 0.000 1.017 24 A HN 0.789 nan 8.150 nan 0.000 0.511 25 I N 1.033 121.042 120.570 -0.934 0.000 2.529 25 I HA 0.302 4.473 4.170 0.002 0.000 0.284 25 I C -1.362 174.151 176.117 -1.007 0.000 1.088 25 I CA -0.185 60.649 61.300 -0.777 0.000 1.062 25 I CB 1.411 39.035 38.000 -0.627 0.000 1.218 25 I HN 0.674 nan 8.210 nan 0.000 0.442 26 Y N 2.809 122.693 120.300 -0.693 0.000 2.534 26 Y HA 0.463 5.014 4.550 0.002 0.000 0.329 26 Y C 0.797 176.317 175.900 -0.634 0.000 1.154 26 Y CA -0.835 56.773 58.100 -0.821 0.000 1.192 26 Y CB 1.619 39.177 38.460 -1.503 0.000 1.275 26 Y HN 0.461 nan 8.280 nan 0.000 0.491 27 S N 0.356 115.835 115.700 -0.368 0.000 2.513 27 S HA 0.181 4.652 4.470 0.002 0.000 0.276 27 S C 0.291 174.803 174.600 -0.147 0.000 1.254 27 S CA -0.429 57.582 58.200 -0.316 0.000 1.053 27 S CB 0.647 63.764 63.200 -0.137 0.000 0.958 27 S HN 0.643 nan 8.310 nan 0.000 0.491 28 S N 3.457 119.174 115.700 0.027 0.000 2.481 28 S HA 0.234 4.705 4.470 0.002 0.000 0.243 28 S C 0.108 174.808 174.600 0.166 0.000 1.152 28 S CA -0.674 57.697 58.200 0.286 0.000 1.168 28 S CB -0.574 62.838 63.200 0.353 0.000 0.835 28 S HN 0.885 nan 8.310 nan 0.000 0.474 29 D N 0.605 121.156 120.400 0.253 0.000 2.274 29 D HA 0.319 4.960 4.640 0.002 0.000 0.256 29 D C -0.728 175.376 176.300 -0.327 0.000 1.274 29 D CA 0.668 54.659 54.000 -0.015 0.000 0.998 29 D CB 0.384 41.247 40.800 0.105 0.000 1.139 29 D HN 0.320 nan 8.370 nan 0.000 0.540 30 Y N -1.389 119.001 120.300 0.150 0.000 2.677 30 Y HA 0.498 5.050 4.550 0.002 0.000 0.334 30 Y C -0.194 175.733 175.900 0.043 0.000 1.196 30 Y CA -0.746 57.389 58.100 0.058 0.000 1.059 30 Y CB 1.704 40.184 38.460 0.033 0.000 1.315 30 Y HN 0.342 nan 8.280 nan 0.000 0.455 44 F N 1.634 121.506 119.950 -0.130 0.000 2.765 44 F HA 0.383 4.911 4.527 0.002 0.000 0.302 44 F C 1.407 176.876 175.800 -0.552 0.000 1.111 44 F CA -0.169 57.600 58.000 -0.384 0.000 1.359 44 F CB -0.011 38.668 39.000 -0.536 0.000 1.097 44 F HN 0.055 nan 8.300 nan 0.000 0.577 45 R N -0.292 120.151 120.500 -0.095 0.000 2.490 45 R HA 0.388 4.730 4.340 0.002 0.000 0.278 45 R C 0.131 176.335 176.300 -0.160 0.000 1.069 45 R CA -0.214 55.845 56.100 -0.069 0.000 1.080 45 R CB 1.251 31.614 30.300 0.104 0.000 1.030 45 R HN -0.072 nan 8.270 nan 0.000 0.491 46 S N 2.190 117.691 115.700 -0.331 0.000 2.552 46 S HA 0.476 4.947 4.470 0.002 0.000 0.314 46 S C -1.484 172.920 174.600 -0.327 0.000 1.099 46 S CA -0.572 57.454 58.200 -0.289 0.000 1.070 46 S CB 0.390 63.376 63.200 -0.357 0.000 0.998 46 S HN 0.433 nan 8.310 nan 0.000 0.474 47 Y N 2.938 123.216 120.300 -0.036 0.000 2.598 47 Y HA 0.649 5.200 4.550 0.002 0.000 0.340 47 Y C 0.075 175.983 175.900 0.014 0.000 1.038 47 Y CA -1.019 57.065 58.100 -0.026 0.000 1.100 47 Y CB 1.786 40.270 38.460 0.040 0.000 1.281 47 Y HN 0.510 nan 8.280 nan 0.000 0.488 48 I N 2.822 123.505 120.570 0.188 0.000 2.641 48 I HA 0.187 4.359 4.170 0.002 0.000 0.275 48 I C -1.069 175.173 176.117 0.209 0.000 1.129 48 I CA -0.150 61.282 61.300 0.221 0.000 1.094 48 I CB 0.395 38.613 38.000 0.364 0.000 1.232 48 I HN 0.758 nan 8.210 nan 0.000 0.503 49 D N 2.926 123.427 120.400 0.167 0.000 4.221 49 D HA -0.223 4.418 4.640 0.002 0.000 0.154 49 D C 0.153 176.485 176.300 0.053 0.000 0.934 49 D CA 0.984 55.052 54.000 0.114 0.000 1.039 49 D CB -0.308 40.583 40.800 0.152 0.000 0.589 49 D HN 0.524 nan 8.370 nan 0.000 0.624 50 D N 0.563 120.968 120.400 0.009 0.000 2.340 50 D HA 0.206 4.847 4.640 0.002 0.000 0.217 50 D C -0.026 176.169 176.300 -0.175 0.000 1.081 50 D CA 0.213 54.129 54.000 -0.139 0.000 0.842 50 D CB 0.358 41.067 40.800 -0.151 0.000 0.934 50 D HN 0.052 nan 8.370 nan 0.000 0.511 51 E N 0.596 120.771 120.200 -0.042 0.000 2.146 51 E HA 0.128 4.479 4.350 0.002 0.000 0.282 51 E C -1.223 175.341 176.600 -0.060 0.000 0.989 51 E CA -0.787 55.522 56.400 -0.152 0.000 0.799 51 E CB 0.340 29.767 29.700 -0.455 0.000 1.088 51 E HN 0.056 nan 8.360 nan 0.000 0.397 52 Y N 5.710 125.863 120.300 -0.245 0.000 2.496 52 Y HA 0.021 4.572 4.550 0.002 0.000 0.334 52 Y C 0.606 176.241 175.900 -0.441 0.000 1.080 52 Y CA 0.127 57.877 58.100 -0.584 0.000 1.355 52 Y CB 0.582 38.744 38.460 -0.496 0.000 1.193 52 Y HN 0.642 nan 8.280 nan 0.000 0.523 53 M N 4.064 123.092 119.600 -0.954 0.000 2.447 53 M HA 0.298 4.779 4.480 0.002 0.000 0.266 53 M C 0.934 176.764 176.300 -0.784 0.000 1.120 53 M CA 1.203 56.094 55.300 -0.683 0.000 1.166 53 M CB -0.693 31.698 32.600 -0.348 0.000 1.349 53 M HN 0.852 nan 8.290 nan 0.000 0.463 54 G N -1.325 106.760 108.800 -1.192 0.000 2.356 54 G HA2 0.027 3.989 3.960 0.002 0.000 0.288 54 G HA3 0.027 3.989 3.960 0.002 0.000 0.288 54 G C -1.551 173.129 174.900 -0.367 0.000 1.302 54 G CA -0.844 43.834 45.100 -0.703 0.000 0.887 54 G HN 0.313 nan 8.290 nan 0.000 0.521 55 H N 1.620 120.634 119.070 -0.093 0.000 2.604 55 H HA 0.344 4.901 4.556 0.003 0.000 0.306 55 H C 0.337 175.609 175.328 -0.092 0.000 1.075 55 H CA 0.030 56.076 56.048 -0.004 0.000 1.357 55 H CB 0.707 30.554 29.762 0.142 0.000 1.426 55 H HN 0.399 nan 8.280 nan 0.000 0.470 56 K N 4.796 124.889 120.400 -0.511 0.000 2.451 56 K HA -0.066 4.255 4.320 0.002 0.000 0.280 56 K C -0.447 176.115 176.600 -0.064 0.000 1.020 56 K CA 0.464 56.203 56.287 -0.913 0.000 1.008 56 K CB 0.771 32.057 32.500 -2.023 0.000 0.917 56 K HN 0.547 nan 8.250 nan 0.000 0.478 57 W N 3.156 124.643 121.300 0.311 0.000 1.950 57 W HA 0.157 4.818 4.660 0.001 0.000 0.289 57 W C -0.002 176.625 176.519 0.180 0.000 0.883 57 W CA -0.691 56.719 57.345 0.108 0.000 2.031 57 W CB 0.800 30.197 29.460 -0.105 0.000 2.266 57 W HN 0.495 nan 8.180 nan 0.000 0.400 58 Q N -0.184 119.871 119.800 0.426 0.000 2.500 58 Q HA 0.027 4.368 4.340 0.002 0.000 0.215 58 Q C 1.593 177.791 176.000 0.331 0.000 1.062 58 Q CA 0.078 56.097 55.803 0.360 0.000 0.996 58 Q CB 0.924 29.851 28.738 0.314 0.000 1.239 58 Q HN 0.545 nan 8.270 nan 0.000 0.578 59 C N -2.050 117.423 119.300 0.289 0.000 2.440 59 C HA -0.026 4.435 4.460 0.002 0.000 0.278 59 C C 2.284 177.422 174.990 0.246 0.000 1.295 59 C CA -0.070 59.096 59.018 0.246 0.000 1.738 59 C CB -1.015 26.826 27.740 0.168 0.000 1.987 59 C HN 0.631 nan 8.230 nan 0.000 0.492 60 V N 1.583 121.638 119.914 0.235 0.000 2.427 60 V HA -0.177 3.944 4.120 0.002 0.000 0.248 60 V C 3.071 179.331 176.094 0.277 0.000 1.051 60 V CA 2.291 64.766 62.300 0.292 0.000 1.048 60 V CB -0.813 31.175 31.823 0.275 0.000 0.666 60 V HN 0.587 nan 8.190 nan 0.000 0.456 61 E N 0.039 120.376 120.200 0.228 0.000 2.085 61 E HA -0.264 4.087 4.350 0.002 0.000 0.194 61 E C 2.141 178.883 176.600 0.237 0.000 0.994 61 E CA 1.757 58.253 56.400 0.160 0.000 0.801 61 E CB -0.238 29.581 29.700 0.200 0.000 0.743 61 E HN 0.565 nan 8.360 nan 0.000 0.453 62 F N 1.283 121.354 119.950 0.202 0.000 2.075 62 F HA -0.101 4.428 4.527 0.003 0.000 0.297 62 F C 2.262 178.192 175.800 0.216 0.000 1.113 62 F CA 1.896 60.010 58.000 0.191 0.000 1.218 62 F CB -0.685 38.396 39.000 0.134 0.000 0.984 62 F HN 0.051 nan 8.300 nan 0.000 0.472 63 A N 0.124 123.031 122.820 0.146 0.000 2.024 63 A HA -0.195 4.126 4.320 0.002 0.000 0.220 63 A C 2.277 179.984 177.584 0.205 0.000 1.164 63 A CA 1.817 53.932 52.037 0.129 0.000 0.643 63 A CB -0.799 18.377 19.000 0.292 0.000 0.806 63 A HN 0.520 nan 8.150 nan 0.000 0.451 64 R N -0.766 119.794 120.500 0.100 0.000 2.066 64 R HA 0.039 4.380 4.340 0.002 0.000 0.224 64 R C 2.368 178.645 176.300 -0.038 0.000 1.122 64 R CA 1.133 57.151 56.100 -0.138 0.000 0.974 64 R CB -0.262 29.753 30.300 -0.474 0.000 0.871 64 R HN 0.464 nan 8.270 nan 0.000 0.435 65 R N -0.593 119.889 120.500 -0.029 0.000 2.120 65 R HA -0.141 4.200 4.340 0.002 0.000 0.234 65 R C 1.861 178.153 176.300 -0.014 0.000 1.123 65 R CA 1.577 57.701 56.100 0.040 0.000 0.975 65 R CB -0.360 29.985 30.300 0.075 0.000 0.866 65 R HN 0.294 nan 8.270 nan 0.000 0.446 66 F N 0.597 120.353 119.950 -0.323 0.000 2.146 66 F HA -0.068 4.461 4.527 0.004 0.000 0.298 66 F C 1.595 177.270 175.800 -0.210 0.000 1.096 66 F CA 1.281 59.054 58.000 -0.379 0.000 1.275 66 F CB 0.046 38.662 39.000 -0.640 0.000 1.008 66 F HN -0.028 nan 8.300 nan 0.000 0.480 67 L N -1.140 120.187 121.223 0.174 0.000 2.072 67 L HA -0.166 4.175 4.340 0.002 0.000 0.205 67 L C 2.372 179.302 176.870 0.101 0.000 1.079 67 L CA 1.047 56.026 54.840 0.231 0.000 0.752 67 L CB -0.904 41.370 42.059 0.360 0.000 0.906 67 L HN 0.205 nan 8.230 nan 0.000 0.436 68 F N 1.147 121.057 119.950 -0.068 0.000 2.102 68 F HA -0.194 4.334 4.527 0.002 0.000 0.298 68 F C 2.153 177.879 175.800 -0.123 0.000 1.105 68 F CA 1.519 59.476 58.000 -0.071 0.000 1.239 68 F CB -0.266 38.690 39.000 -0.074 0.000 0.991 68 F HN -0.124 nan 8.300 nan 0.000 0.474 69 L N -0.286 120.750 121.223 -0.313 0.000 2.217 69 L HA -0.145 4.197 4.340 0.002 0.000 0.211 69 L C 1.508 178.084 176.870 -0.490 0.000 1.107 69 L CA 1.609 56.183 54.840 -0.442 0.000 0.783 69 L CB -0.626 41.255 42.059 -0.297 0.000 0.919 69 L HN 0.206 nan 8.230 nan 0.000 0.442 70 N N -2.094 116.218 118.700 -0.646 0.000 2.348 70 N HA 0.025 4.766 4.740 0.002 0.000 0.183 70 N C 0.635 175.733 175.510 -0.687 0.000 1.094 70 N CA 0.268 52.830 53.050 -0.813 0.000 0.885 70 N CB 0.460 38.172 38.487 -1.293 0.000 1.065 70 N HN 0.270 nan 8.380 nan 0.000 0.472 71 Y N -1.288 118.942 120.300 -0.118 0.000 2.610 71 Y HA 0.365 4.916 4.550 0.002 0.000 0.254 71 Y C 1.230 177.110 175.900 -0.034 0.000 1.110 71 Y CA -0.525 57.547 58.100 -0.046 0.000 1.238 71 Y CB 1.005 39.475 38.460 0.017 0.000 1.322 71 Y HN -0.077 nan 8.280 nan 0.000 0.547 72 G N 2.005 110.802 108.800 -0.005 0.000 2.283 72 G HA2 -0.223 3.738 3.960 0.002 0.000 0.280 72 G HA3 -0.223 3.738 3.960 0.002 0.000 0.280 72 G C -0.111 174.895 174.900 0.177 0.000 1.029 72 G CA 0.613 45.709 45.100 -0.007 0.000 0.840 72 G HN 0.540 nan 8.290 nan 0.000 0.505 73 V N -3.567 116.491 119.914 0.240 0.000 3.102 73 V HA 0.975 5.097 4.120 0.002 0.000 0.312 73 V C 0.243 176.473 176.094 0.228 0.000 1.135 73 V CA -0.486 61.956 62.300 0.235 0.000 1.022 73 V CB 2.276 34.229 31.823 0.216 0.000 1.056 73 V HN 1.739 nan 8.190 nan 0.000 0.436 74 V N -0.532 119.466 119.914 0.140 0.000 3.204 74 V HA 0.797 4.919 4.120 0.002 0.000 0.298 74 V C -0.802 175.277 176.094 -0.026 0.000 1.328 74 V CA -0.785 61.502 62.300 -0.022 0.000 1.035 74 V CB 1.456 33.195 31.823 -0.141 0.000 1.095 74 V HN 1.652 nan 8.190 nan 0.000 0.442 75 F N -0.417 119.534 119.950 0.001 0.000 2.432 75 F HA 0.859 5.388 4.527 0.003 0.000 0.329 75 F C 0.684 176.452 175.800 -0.054 0.000 1.076 75 F CA -0.542 57.403 58.000 -0.092 0.000 1.018 75 F CB 0.997 39.930 39.000 -0.112 0.000 1.201 75 F HN 0.862 nan 8.300 nan 0.000 0.489 76 T N 0.638 115.260 114.554 0.113 0.000 2.791 76 T HA -0.007 4.345 4.350 0.002 0.000 0.323 76 T C -0.132 174.699 174.700 0.218 0.000 1.082 76 T CA -0.167 62.028 62.100 0.158 0.000 1.084 76 T CB 0.016 69.001 68.868 0.195 0.000 0.992 76 T HN 0.794 nan 8.240 nan 0.000 0.547 77 D N 0.488 120.994 120.400 0.176 0.000 2.399 77 D HA 0.347 4.988 4.640 0.002 0.000 0.241 77 D C -0.148 176.235 176.300 0.138 0.000 1.133 77 D CA 0.019 54.123 54.000 0.173 0.000 0.890 77 D CB 0.623 41.512 40.800 0.149 0.000 1.201 77 D HN 0.517 nan 8.370 nan 0.000 0.432 78 V N 0.065 120.048 119.914 0.115 0.000 3.114 78 V HA 0.746 4.867 4.120 0.002 0.000 0.308 78 V C 1.090 177.159 176.094 -0.041 0.000 1.168 78 V CA -0.249 62.049 62.300 -0.003 0.000 1.015 78 V CB 1.265 33.048 31.823 -0.066 0.000 1.050 78 V HN 0.503 nan 8.190 nan 0.000 0.433 79 G N 1.244 109.965 108.800 -0.131 0.000 2.424 79 G HA2 0.144 4.105 3.960 0.002 0.000 0.214 79 G HA3 0.144 4.105 3.960 0.002 0.000 0.214 79 G C 0.540 175.376 174.900 -0.107 0.000 1.202 79 G CA 0.811 45.846 45.100 -0.109 0.000 0.793 79 G HN 0.543 nan 8.290 nan 0.000 0.534 80 M N -0.725 118.714 119.600 -0.269 0.000 2.602 80 M HA 0.589 5.070 4.480 0.002 0.000 0.312 80 M C 1.353 177.454 176.300 -0.332 0.000 1.181 80 M CA -1.311 53.844 55.300 -0.241 0.000 0.910 80 M CB 1.423 33.908 32.600 -0.193 0.000 1.723 80 M HN 0.118 nan 8.290 nan 0.000 0.459 81 A N 2.229 124.991 122.820 -0.097 0.000 1.978 81 A HA -0.127 4.194 4.320 0.002 0.000 0.220 81 A C 1.693 179.233 177.584 -0.073 0.000 1.170 81 A CA 1.802 53.795 52.037 -0.073 0.000 0.636 81 A CB -0.811 18.197 19.000 0.015 0.000 0.810 81 A HN 0.947 nan 8.150 nan 0.000 0.448 82 W N 0.347 121.673 121.300 0.044 0.000 2.465 82 W HA -0.082 4.580 4.660 0.003 0.000 0.268 82 W C 1.029 177.584 176.519 0.060 0.000 1.242 82 W CA 0.956 58.334 57.345 0.055 0.000 1.248 82 W CB -0.764 28.739 29.460 0.071 0.000 1.118 82 W HN 0.496 nan 8.180 nan 0.000 0.587 83 E N 1.298 121.059 120.200 -0.733 0.000 2.152 83 E HA -0.145 4.206 4.350 0.002 0.000 0.192 83 E C 2.199 178.647 176.600 -0.253 0.000 0.983 83 E CA 1.265 57.271 56.400 -0.657 0.000 0.818 83 E CB -0.384 28.833 29.700 -0.805 0.000 0.758 83 E HN 0.297 nan 8.360 nan 0.000 0.467 84 I N 0.826 121.245 120.570 -0.251 0.000 2.300 84 I HA -0.285 3.886 4.170 0.002 0.000 0.252 84 I C 2.107 178.152 176.117 -0.119 0.000 1.119 84 I CA 1.022 62.152 61.300 -0.283 0.000 1.384 84 I CB -0.220 37.488 38.000 -0.486 0.000 1.062 84 I HN 0.068 nan 8.210 nan 0.000 0.426 85 F N 0.535 120.401 119.950 -0.141 0.000 2.722 85 F HA -0.099 4.429 4.527 0.002 0.000 0.298 85 F C 2.249 178.008 175.800 -0.069 0.000 1.175 85 F CA 0.843 58.792 58.000 -0.085 0.000 1.462 85 F CB -0.119 38.868 39.000 -0.021 0.000 1.111 85 F HN -0.094 nan 8.300 nan 0.000 0.592 86 S N -0.314 115.340 115.700 -0.077 0.000 2.492 86 S HA 0.245 4.717 4.470 0.002 0.000 0.218 86 S C 0.779 175.300 174.600 -0.132 0.000 1.016 86 S CA -0.335 57.803 58.200 -0.105 0.000 0.916 86 S CB -0.001 63.198 63.200 -0.003 0.000 0.791 86 S HN 0.046 nan 8.310 nan 0.000 0.513 87 L N 2.090 123.227 121.223 -0.142 0.000 2.506 87 L HA 0.136 4.477 4.340 0.002 0.000 0.281 87 L C 1.178 177.973 176.870 -0.126 0.000 1.228 87 L CA 0.232 54.991 54.840 -0.135 0.000 0.850 87 L CB 0.167 42.076 42.059 -0.250 0.000 1.110 87 L HN 0.078 nan 8.230 nan 0.000 0.496 88 R N 3.273 123.783 120.500 0.016 0.000 2.616 88 R HA 0.284 4.625 4.340 0.002 0.000 0.427 88 R C -1.034 175.392 176.300 0.211 0.000 1.030 88 R CA -0.099 56.030 56.100 0.048 0.000 1.133 88 R CB 0.393 30.719 30.300 0.042 0.000 1.444 88 R HN 0.608 nan 8.270 nan 0.000 0.578 89 F N -2.110 117.854 119.950 0.024 0.000 2.703 89 F HA 0.604 5.132 4.527 0.002 0.000 0.308 89 F C -1.854 174.001 175.800 0.091 0.000 1.126 89 F CA -1.262 56.772 58.000 0.056 0.000 0.959 89 F CB 1.150 40.191 39.000 0.069 0.000 1.297 89 F HN -0.265 nan 8.300 nan 0.000 0.441 90 L N 2.248 123.549 121.223 0.130 0.000 2.333 90 L HA 0.661 5.002 4.340 0.002 0.000 0.263 90 L C -0.826 176.194 176.870 0.249 0.000 1.014 90 L CA -1.207 53.681 54.840 0.080 0.000 0.820 90 L CB 2.538 44.662 42.059 0.108 0.000 1.352 90 L HN 0.866 nan 8.230 nan 0.000 0.421 91 R N 1.351 121.978 120.500 0.212 0.000 2.295 91 R HA 0.272 4.613 4.340 0.002 0.000 0.324 91 R C -0.584 175.828 176.300 0.186 0.000 0.968 91 R CA -0.467 55.772 56.100 0.233 0.000 0.837 91 R CB 1.301 31.753 30.300 0.253 0.000 1.133 91 R HN 0.565 nan 8.270 nan 0.000 0.450 92 E N 3.917 124.219 120.200 0.169 0.000 2.180 92 E HA 0.047 4.399 4.350 0.002 0.000 0.283 92 E C 0.358 177.059 176.600 0.168 0.000 1.061 92 E CA -0.396 56.099 56.400 0.158 0.000 0.861 92 E CB 1.113 30.891 29.700 0.129 0.000 1.056 92 E HN 0.643 nan 8.360 nan 0.000 0.407 93 V N 4.748 124.780 119.914 0.198 0.000 2.407 93 V HA -0.217 3.904 4.120 0.002 0.000 0.248 93 V C 2.021 178.215 176.094 0.167 0.000 1.055 93 V CA 1.733 64.164 62.300 0.218 0.000 1.049 93 V CB -0.388 31.658 31.823 0.373 0.000 0.662 93 V HN 0.812 nan 8.190 nan 0.000 0.455 94 V N 0.430 120.423 119.914 0.131 0.000 3.444 94 V HA 0.056 4.177 4.120 0.002 0.000 0.271 94 V C 0.848 176.985 176.094 0.070 0.000 1.188 94 V CA 1.512 63.864 62.300 0.086 0.000 1.168 94 V CB -1.093 30.764 31.823 0.058 0.000 0.810 94 V HN 0.900 nan 8.190 nan 0.000 0.500 95 N N -1.521 117.235 118.700 0.094 0.000 2.542 95 N HA -0.011 4.730 4.740 0.002 0.000 0.253 95 N C -0.476 175.128 175.510 0.157 0.000 1.461 95 N CA 0.160 53.270 53.050 0.100 0.000 1.115 95 N CB -1.209 37.331 38.487 0.089 0.000 1.439 95 N HN 0.254 nan 8.380 nan 0.000 0.533 96 D N 0.590 121.088 120.400 0.163 0.000 2.805 96 D HA -0.239 4.402 4.640 0.002 0.000 0.221 96 D C -0.032 176.447 176.300 0.299 0.000 1.197 96 D CA 1.216 55.351 54.000 0.225 0.000 0.606 96 D CB -0.806 40.148 40.800 0.257 0.000 1.024 96 D HN 0.670 nan 8.370 nan 0.000 0.408 97 N N -0.084 118.745 118.700 0.214 0.000 2.508 97 N HA 0.391 5.132 4.740 0.002 0.000 0.285 97 N C -0.788 174.735 175.510 0.020 0.000 1.144 97 N CA -0.483 52.655 53.050 0.146 0.000 0.978 97 N CB 0.692 39.271 38.487 0.154 0.000 1.180 97 N HN -0.102 nan 8.380 nan 0.000 0.484 98 I N 2.340 122.814 120.570 -0.160 0.000 2.377 98 I HA 0.382 4.554 4.170 0.002 0.000 0.293 98 I C -0.491 175.668 176.117 0.069 0.000 0.987 98 I CA -0.340 60.957 61.300 -0.006 0.000 1.185 98 I CB 1.221 39.175 38.000 -0.077 0.000 1.341 98 I HN 0.486 nan 8.210 nan 0.000 0.455 99 L N 7.674 128.991 121.223 0.157 0.000 2.322 99 L HA 0.671 5.012 4.340 0.002 0.000 0.269 99 L C -2.323 174.647 176.870 0.166 0.000 1.012 99 L CA -1.742 53.177 54.840 0.131 0.000 0.815 99 L CB 1.813 43.939 42.059 0.112 0.000 1.295 99 L HN 0.380 nan 8.230 nan 0.000 0.438 100 P HA 0.235 nan 4.420 nan 0.000 0.285 100 P C -1.280 176.068 177.300 0.081 0.000 1.259 100 P CA -0.391 62.772 63.100 0.106 0.000 0.794 100 P CB 1.880 33.621 31.700 0.068 0.000 0.940 101 L N 3.863 125.121 121.223 0.059 0.000 2.377 101 L HA 0.324 4.665 4.340 0.002 0.000 0.270 101 L C -0.273 176.560 176.870 -0.062 0.000 0.991 101 L CA -0.325 54.524 54.840 0.016 0.000 0.851 101 L CB 1.351 43.405 42.059 -0.010 0.000 1.218 101 L HN 0.221 nan 8.230 nan 0.000 0.420 102 Q N 3.206 122.964 119.800 -0.071 0.000 2.260 102 Q HA 0.754 5.095 4.340 0.002 0.000 0.238 102 Q C -0.528 175.169 176.000 -0.505 0.000 0.948 102 Q CA -0.381 55.243 55.803 -0.298 0.000 0.895 102 Q CB 1.838 30.405 28.738 -0.283 0.000 1.218 102 Q HN 0.754 nan 8.270 nan 0.000 0.470 103 A N 1.539 123.858 122.820 -0.836 0.000 2.350 103 A HA 0.810 5.131 4.320 0.002 0.000 0.324 103 A C -1.300 175.655 177.584 -1.048 0.000 1.118 103 A CA -0.562 50.977 52.037 -0.830 0.000 0.783 103 A CB 0.762 19.100 19.000 -1.103 0.000 1.236 103 A HN 0.517 nan 8.150 nan 0.000 0.457 104 F N 2.192 122.027 119.950 -0.192 0.000 2.539 104 F HA 0.508 5.037 4.527 0.002 0.000 0.318 104 F C -2.301 173.228 175.800 -0.452 0.000 1.135 104 F CA -2.375 55.434 58.000 -0.318 0.000 0.915 104 F CB 2.311 41.055 39.000 -0.427 0.000 1.176 104 F HN 0.324 nan 8.300 nan 0.000 0.440 105 P HA 0.001 nan 4.420 nan 0.000 0.275 105 P C -0.366 176.649 177.300 -0.475 0.000 1.228 105 P CA -0.276 62.697 63.100 -0.213 0.000 0.786 105 P CB 0.871 32.536 31.700 -0.060 0.000 0.927 106 N N 1.657 120.101 118.700 -0.427 0.000 2.356 106 N HA 0.119 4.861 4.740 0.002 0.000 0.252 106 N C 0.447 175.906 175.510 -0.085 0.000 1.241 106 N CA 1.775 54.666 53.050 -0.264 0.000 0.861 106 N CB -0.623 37.795 38.487 -0.114 0.000 1.075 106 N HN 0.759 nan 8.380 nan 0.000 0.461 107 G N 1.245 110.110 108.800 0.108 0.000 3.129 107 G HA2 0.044 4.005 3.960 0.002 0.000 0.385 107 G HA3 0.044 4.005 3.960 0.002 0.000 0.385 107 G C -0.639 174.326 174.900 0.108 0.000 1.046 107 G CA 0.142 45.318 45.100 0.125 0.000 0.933 107 G HN 0.898 nan 8.290 nan 0.000 0.424 108 S N 3.153 118.996 115.700 0.238 0.000 2.542 108 S HA 0.758 5.230 4.470 0.002 0.000 0.276 108 S C -1.817 172.901 174.600 0.198 0.000 1.148 108 S CA -0.331 57.976 58.200 0.179 0.000 0.886 108 S CB 1.828 65.102 63.200 0.123 0.000 1.109 108 S HN 0.118 nan 8.310 nan 0.000 0.458 109 P HA 0.002 nan 4.420 nan 0.000 0.220 109 P C 0.075 177.173 177.300 -0.337 0.000 1.148 109 P CA 0.609 63.549 63.100 -0.266 0.000 0.803 109 P CB 0.053 31.241 31.700 -0.853 0.000 0.782 110 R N 1.005 121.296 120.500 -0.348 0.000 2.248 110 R HA 0.465 4.806 4.340 0.002 0.000 0.328 110 R C -0.414 175.704 176.300 -0.303 0.000 1.067 110 R CA -0.477 55.411 56.100 -0.354 0.000 0.924 110 R CB -0.654 29.368 30.300 -0.463 0.000 1.013 110 R HN -0.073 nan 8.270 nan 0.000 0.454 111 A N 6.653 129.043 122.820 -0.716 0.000 2.386 111 A HA 0.377 4.698 4.320 0.002 0.000 0.248 111 A C -1.998 175.011 177.584 -0.959 0.000 1.082 111 A CA -1.336 49.964 52.037 -1.228 0.000 0.789 111 A CB -0.018 18.095 19.000 -1.478 0.000 1.025 111 A HN 0.777 nan 8.150 nan 0.000 0.490 112 P HA 0.212 nan 4.420 nan 0.000 0.247 112 P C 0.233 177.101 177.300 -0.721 0.000 1.756 112 P CA -0.059 62.108 63.100 -1.555 0.000 1.117 112 P CB -0.145 30.339 31.700 -2.025 0.000 1.869 113 V N 1.754 121.377 119.914 -0.485 0.000 3.432 113 V HA 0.483 4.604 4.120 0.002 0.000 0.304 113 V C 0.517 176.501 176.094 -0.184 0.000 1.107 113 V CA -0.623 61.506 62.300 -0.286 0.000 1.153 113 V CB -0.320 31.380 31.823 -0.204 0.000 1.072 113 V HN 0.495 nan 8.190 nan 0.000 0.485 114 A N 1.693 124.446 122.820 -0.112 0.000 2.386 114 A HA 0.598 4.919 4.320 0.002 0.000 0.248 114 A C 1.531 179.145 177.584 0.051 0.000 1.082 114 A CA 0.394 52.415 52.037 -0.027 0.000 0.789 114 A CB -0.216 18.786 19.000 0.003 0.000 1.025 114 A HN 2.789 nan 8.150 nan 0.000 0.490 115 G N -0.068 108.820 108.800 0.147 0.000 2.320 115 G HA2 0.089 4.050 3.960 0.002 0.000 0.242 115 G HA3 0.089 4.050 3.960 0.002 0.000 0.242 115 G C 0.786 175.791 174.900 0.174 0.000 1.033 115 G CA 0.619 45.897 45.100 0.296 0.000 0.620 115 G HN 2.240 nan 8.290 nan 0.000 0.517 116 A N 0.370 123.235 122.820 0.074 0.000 2.466 116 A HA 0.636 4.958 4.320 0.002 0.000 0.238 116 A C 0.604 178.264 177.584 0.127 0.000 1.074 116 A CA 0.266 52.362 52.037 0.099 0.000 0.774 116 A CB 0.262 19.317 19.000 0.090 0.000 1.015 116 A HN 0.967 nan 8.150 nan 0.000 0.498 117 L N 0.987 122.308 121.223 0.163 0.000 2.349 117 L HA 0.387 4.728 4.340 0.002 0.000 0.275 117 L C -0.313 176.668 176.870 0.185 0.000 1.115 117 L CA -0.362 54.564 54.840 0.143 0.000 0.820 117 L CB 1.111 43.231 42.059 0.102 0.000 1.135 117 L HN 0.652 nan 8.230 nan 0.000 0.445 118 L N 4.849 126.159 121.223 0.145 0.000 2.325 118 L HA 0.597 4.938 4.340 0.002 0.000 0.281 118 L C -0.882 176.013 176.870 0.043 0.000 1.004 118 L CA -0.054 54.848 54.840 0.104 0.000 0.823 118 L CB 1.399 43.499 42.059 0.068 0.000 1.236 118 L HN 0.323 nan 8.230 nan 0.000 0.415 119 I N 4.545 125.069 120.570 -0.076 0.000 2.433 119 I HA 0.363 4.535 4.170 0.002 0.000 0.292 119 I C -0.771 175.240 176.117 -0.177 0.000 1.001 119 I CA -0.275 61.001 61.300 -0.040 0.000 1.119 119 I CB 1.556 39.563 38.000 0.012 0.000 1.289 119 I HN 0.463 nan 8.210 nan 0.000 0.438 120 W N 3.987 125.240 121.300 -0.078 0.000 2.438 120 W HA 0.229 4.891 4.660 0.002 0.000 0.324 120 W C 0.381 176.921 176.519 0.035 0.000 1.119 120 W CA -0.032 57.294 57.345 -0.033 0.000 1.221 120 W CB 1.685 31.098 29.460 -0.079 0.000 1.253 120 W HN 0.488 nan 8.180 nan 0.000 0.555 121 D N 1.897 122.412 120.400 0.191 0.000 2.398 121 D HA 0.099 4.741 4.640 0.002 0.000 0.264 121 D C -0.239 176.159 176.300 0.162 0.000 1.263 121 D CA 0.111 54.188 54.000 0.130 0.000 1.037 121 D CB 0.881 41.676 40.800 -0.008 0.000 1.101 121 D HN 0.246 nan 8.370 nan 0.000 0.551 122 K N -0.795 119.556 120.400 -0.081 0.000 2.098 122 K HA 0.667 4.989 4.320 0.002 0.000 0.261 122 K C -0.043 176.551 176.600 -0.010 0.000 0.987 122 K CA -0.879 55.384 56.287 -0.041 0.000 0.916 122 K CB 1.385 33.710 32.500 -0.292 0.000 1.039 122 K HN 0.501 nan 8.250 nan 0.000 0.455 123 G N -0.057 108.772 108.800 0.049 0.000 2.535 123 G HA2 0.360 4.322 3.960 0.002 0.000 0.662 123 G HA3 0.360 4.322 3.960 0.002 0.000 0.662 123 G C 0.183 175.100 174.900 0.028 0.000 1.417 123 G CA -0.142 44.971 45.100 0.021 0.000 0.866 123 G HN 1.217 nan 8.290 nan 0.000 0.647 124 G N 1.133 109.920 108.800 -0.022 0.000 2.523 124 G HA2 -0.069 3.892 3.960 0.002 0.000 0.271 124 G HA3 -0.069 3.892 3.960 0.002 0.000 0.271 124 G C 1.148 175.933 174.900 -0.191 0.000 1.146 124 G CA 1.190 46.247 45.100 -0.071 0.000 0.961 124 G HN 1.937 nan 8.290 nan 0.000 0.549 125 E N 0.419 120.382 120.200 -0.396 0.000 2.110 125 E HA 0.067 4.418 4.350 0.002 0.000 0.193 125 E C 1.399 177.495 176.600 -0.840 0.000 0.988 125 E CA 1.574 57.486 56.400 -0.813 0.000 0.804 125 E CB -0.253 28.483 29.700 -1.607 0.000 0.745 125 E HN 0.428 nan 8.360 nan 0.000 0.458 126 F N 0.685 120.494 119.950 -0.235 0.000 2.578 126 F HA 0.312 4.841 4.527 0.003 0.000 0.314 126 F C 1.153 176.935 175.800 -0.031 0.000 1.225 126 F CA -0.838 57.081 58.000 -0.135 0.000 1.215 126 F CB 0.345 39.282 39.000 -0.105 0.000 1.448 126 F HN -0.192 nan 8.300 nan 0.000 0.548 127 K N 1.420 121.845 120.400 0.042 0.000 2.573 127 K HA -0.263 4.058 4.320 0.002 0.000 0.224 127 K C 1.757 178.405 176.600 0.079 0.000 0.677 127 K CA 2.425 58.734 56.287 0.038 0.000 0.862 127 K CB -0.107 32.400 32.500 0.012 0.000 0.295 127 K HN 0.494 nan 8.250 nan 0.000 1.040 128 D N -0.593 119.860 120.400 0.088 0.000 2.178 128 D HA -0.148 4.494 4.640 0.002 0.000 0.201 128 D C 1.746 178.210 176.300 0.273 0.000 0.980 128 D CA 1.955 56.029 54.000 0.123 0.000 0.842 128 D CB -0.815 40.052 40.800 0.112 0.000 0.948 128 D HN 0.588 nan 8.370 nan 0.000 0.472 129 T N -1.921 112.807 114.554 0.290 0.000 2.812 129 T HA 0.272 4.623 4.350 0.002 0.000 0.264 129 T C 1.513 176.538 174.700 0.541 0.000 1.042 129 T CA 0.934 63.260 62.100 0.378 0.000 1.140 129 T CB -0.601 68.428 68.868 0.269 0.000 0.870 129 T HN 0.547 nan 8.240 nan 0.000 0.445 130 G N 0.898 109.958 108.800 0.433 0.000 2.615 130 G HA2 -0.050 3.912 3.960 0.002 0.000 0.218 130 G HA3 -0.050 3.912 3.960 0.002 0.000 0.218 130 G C -0.554 174.496 174.900 0.250 0.000 1.339 130 G CA -0.101 45.251 45.100 0.419 0.000 0.884 130 G HN 0.988 nan 8.290 nan 0.000 0.559 131 H N -2.144 116.920 119.070 -0.010 0.000 2.990 131 H HA 0.662 5.220 4.556 0.002 0.000 0.336 131 H C -1.597 173.761 175.328 0.049 0.000 1.306 131 H CA -0.134 55.739 56.048 -0.291 0.000 1.118 131 H CB 2.188 31.077 29.762 -1.454 0.000 1.856 131 H HN 1.114 nan 8.280 nan 0.000 0.538 132 V N 1.534 120.936 119.914 -0.855 0.000 2.777 132 V HA 0.757 4.878 4.120 0.002 0.000 0.306 132 V C -1.366 174.498 176.094 -0.384 0.000 1.112 132 V CA 0.226 62.311 62.300 -0.359 0.000 0.917 132 V CB 1.178 32.904 31.823 -0.161 0.000 1.018 132 V HN 0.956 nan 8.190 nan 0.000 0.426 133 A N 6.669 129.518 122.820 0.048 0.000 2.569 133 A HA 0.935 5.257 4.320 0.002 0.000 0.290 133 A C -1.599 176.073 177.584 0.148 0.000 1.136 133 A CA -0.689 51.445 52.037 0.162 0.000 0.710 133 A CB 1.852 21.053 19.000 0.335 0.000 1.303 133 A HN 0.654 nan 8.150 nan 0.000 0.413 134 I N 1.277 121.908 120.570 0.102 0.000 2.404 134 I HA 0.329 4.501 4.170 0.002 0.000 0.293 134 I C -0.352 175.758 176.117 -0.011 0.000 0.992 134 I CA -0.341 60.926 61.300 -0.054 0.000 1.149 134 I CB 1.250 38.958 38.000 -0.487 0.000 1.315 134 I HN 0.501 nan 8.210 nan 0.000 0.446 135 I N 5.819 126.390 120.570 0.002 0.000 2.421 135 I HA 0.008 4.180 4.170 0.002 0.000 0.291 135 I C 1.648 177.763 176.117 -0.002 0.000 1.089 135 I CA 0.071 61.368 61.300 -0.005 0.000 1.354 135 I CB 0.943 38.906 38.000 -0.062 0.000 1.413 135 I HN 0.709 nan 8.210 nan 0.000 0.513 136 T N 2.332 116.902 114.554 0.027 0.000 3.009 136 T HA 0.012 4.364 4.350 0.002 0.000 0.258 136 T C 0.507 175.220 174.700 0.022 0.000 1.063 136 T CA 0.272 62.418 62.100 0.076 0.000 1.139 136 T CB 0.134 69.094 68.868 0.153 0.000 0.890 136 T HN 0.701 nan 8.240 nan 0.000 0.471 137 Q N 0.230 119.991 119.800 -0.065 0.000 2.313 137 Q HA 0.629 4.970 4.340 0.002 0.000 0.260 137 Q C -1.789 174.033 176.000 -0.297 0.000 0.972 137 Q CA -1.088 54.606 55.803 -0.182 0.000 0.886 137 Q CB 1.583 30.196 28.738 -0.209 0.000 1.373 137 Q HN 0.256 nan 8.270 nan 0.000 0.416 138 L N 2.547 123.577 121.223 -0.322 0.000 2.357 138 L HA 0.556 4.897 4.340 0.002 0.000 0.273 138 L C -0.701 175.911 176.870 -0.430 0.000 1.080 138 L CA 0.172 54.833 54.840 -0.298 0.000 0.803 138 L CB 0.898 42.817 42.059 -0.233 0.000 1.174 138 L HN 0.798 nan 8.230 nan 0.000 0.443 139 H N 1.781 120.799 119.070 -0.088 0.000 4.003 139 H HA 0.443 5.001 4.556 0.002 0.000 0.368 139 H C 0.418 175.717 175.328 -0.048 0.000 1.587 139 H CA 0.020 56.025 56.048 -0.072 0.000 1.281 139 H CB 0.923 30.630 29.762 -0.093 0.000 1.104 139 H HN 0.641 nan 8.280 nan 0.000 0.776 140 G N -0.603 108.273 108.800 0.127 0.000 2.709 140 G HA2 -0.100 3.862 3.960 0.002 0.000 0.208 140 G HA3 -0.100 3.862 3.960 0.002 0.000 0.208 140 G C 0.403 175.306 174.900 0.004 0.000 1.129 140 G CA 0.368 45.491 45.100 0.038 0.000 0.793 140 G HN 0.626 nan 8.290 nan 0.000 0.524 141 N N -0.852 117.851 118.700 0.005 0.000 2.217 141 N HA 0.191 4.933 4.740 0.002 0.000 0.239 141 N C -0.227 175.272 175.510 -0.018 0.000 1.330 141 N CA -0.472 52.566 53.050 -0.021 0.000 0.838 141 N CB 0.380 38.843 38.487 -0.039 0.000 1.287 141 N HN 0.472 nan 8.380 nan 0.000 0.498 142 K N -1.113 119.295 120.400 0.012 0.000 2.642 142 K HA 0.630 4.951 4.320 0.002 0.000 0.290 142 K C -1.707 174.914 176.600 0.036 0.000 1.006 142 K CA -0.983 55.304 56.287 0.000 0.000 0.869 142 K CB 1.653 34.120 32.500 -0.056 0.000 1.499 142 K HN 0.013 nan 8.250 nan 0.000 0.403 143 V N -1.870 118.035 119.914 -0.016 0.000 2.971 143 V HA 0.677 4.798 4.120 0.002 0.000 0.309 143 V C -1.153 174.895 176.094 -0.077 0.000 1.130 143 V CA -1.084 61.180 62.300 -0.061 0.000 0.964 143 V CB 1.913 33.672 31.823 -0.108 0.000 1.029 143 V HN 0.845 nan 8.190 nan 0.000 0.427 144 R N 2.632 123.062 120.500 -0.117 0.000 2.532 144 R HA 0.859 5.200 4.340 0.002 0.000 0.295 144 R C -0.972 175.347 176.300 0.031 0.000 0.968 144 R CA -0.589 55.434 56.100 -0.128 0.000 0.916 144 R CB 1.928 32.026 30.300 -0.337 0.000 1.124 144 R HN 0.924 nan 8.270 nan 0.000 0.463 145 I N -1.158 119.499 120.570 0.145 0.000 2.647 145 I HA 0.709 4.881 4.170 0.002 0.000 0.295 145 I C -0.723 175.516 176.117 0.202 0.000 1.078 145 I CA -0.878 60.524 61.300 0.170 0.000 1.048 145 I CB 2.320 40.449 38.000 0.216 0.000 1.239 145 I HN 0.569 nan 8.210 nan 0.000 0.421 146 A N 4.709 127.613 122.820 0.140 0.000 2.325 146 A HA 0.932 5.253 4.320 0.002 0.000 0.333 146 A C -0.343 177.233 177.584 -0.013 0.000 1.155 146 A CA -0.226 51.851 52.037 0.067 0.000 0.814 146 A CB 0.838 19.921 19.000 0.140 0.000 1.206 146 A HN 1.006 nan 8.150 nan 0.000 0.482 147 E N 1.020 121.028 120.200 -0.319 0.000 2.422 147 E HA 0.431 4.782 4.350 0.002 0.000 0.280 147 E C -1.533 174.759 176.600 -0.513 0.000 1.091 147 E CA -0.761 55.447 56.400 -0.320 0.000 0.849 147 E CB 0.763 30.506 29.700 0.073 0.000 1.353 147 E HN 0.598 nan 8.360 nan 0.000 0.449 148 Q N 0.387 120.032 119.800 -0.259 0.000 2.399 148 Q HA 0.380 4.721 4.340 0.002 0.000 0.276 148 Q C -0.795 175.231 176.000 0.043 0.000 1.098 148 Q CA -0.344 55.350 55.803 -0.183 0.000 0.827 148 Q CB 1.233 29.935 28.738 -0.060 0.000 1.386 148 Q HN 0.706 nan 8.270 nan 0.000 0.443 149 N N 0.662 119.329 118.700 -0.055 0.000 2.754 149 N HA -0.173 4.569 4.740 0.002 0.000 0.248 149 N C -0.934 174.700 175.510 0.207 0.000 1.093 149 N CA 1.096 54.214 53.050 0.112 0.000 0.699 149 N CB -0.968 37.681 38.487 0.270 0.000 1.016 149 N HN 0.347 nan 8.380 nan 0.000 0.552 150 V N -1.518 118.451 119.914 0.091 0.000 3.221 150 V HA 0.392 4.513 4.120 0.002 0.000 0.254 150 V C 0.009 176.197 176.094 0.157 0.000 1.586 150 V CA 0.357 62.730 62.300 0.123 0.000 1.074 150 V CB 0.420 32.267 31.823 0.041 0.000 0.912 150 V HN 0.172 nan 8.190 nan 0.000 0.426 151 I N 0.186 120.780 120.570 0.039 0.000 2.418 151 I HA 0.489 4.661 4.170 0.002 0.000 0.287 151 I C -0.087 175.977 176.117 -0.088 0.000 1.008 151 I CA -0.105 61.204 61.300 0.015 0.000 1.104 151 I CB 1.438 39.395 38.000 -0.073 0.000 1.264 151 I HN 0.094 nan 8.210 nan 0.000 0.438 152 H N 2.588 121.630 119.070 -0.046 0.000 2.486 152 H HA 0.384 4.941 4.556 0.003 0.000 0.284 152 H C -0.183 175.106 175.328 -0.065 0.000 1.103 152 H CA -0.254 55.760 56.048 -0.056 0.000 1.089 152 H CB 0.428 30.175 29.762 -0.025 0.000 1.603 152 H HN 0.474 nan 8.280 nan 0.000 0.557 153 S N -0.648 115.045 115.700 -0.012 0.000 2.513 153 S HA 0.567 5.039 4.470 0.002 0.000 0.299 153 S C -2.893 171.648 174.600 -0.099 0.000 1.087 153 S CA -1.911 56.265 58.200 -0.040 0.000 1.012 153 S CB 2.699 65.884 63.200 -0.025 0.000 1.044 153 S HN -0.136 nan 8.310 nan 0.000 0.485 154 P HA 0.113 nan 4.420 nan 0.000 0.269 154 P C -0.851 176.362 177.300 -0.146 0.000 1.205 154 P CA 0.000 63.022 63.100 -0.131 0.000 0.780 154 P CB 0.282 31.923 31.700 -0.098 0.000 0.858 155 L N 2.861 123.980 121.223 -0.174 0.000 2.334 155 L HA 0.483 4.824 4.340 0.002 0.000 0.270 155 L C -2.017 174.752 176.870 -0.169 0.000 1.018 155 L CA -2.391 52.327 54.840 -0.202 0.000 0.811 155 L CB 0.846 42.751 42.059 -0.257 0.000 1.271 155 L HN 0.211 nan 8.230 nan 0.000 0.443 156 P HA 0.019 nan 4.420 nan 0.000 0.264 156 P C -0.928 176.304 177.300 -0.114 0.000 1.193 156 P CA -0.149 62.866 63.100 -0.141 0.000 0.763 156 P CB 0.284 31.886 31.700 -0.164 0.000 0.810 157 Q N 2.004 121.762 119.800 -0.070 0.000 2.618 157 Q HA 0.044 4.385 4.340 0.002 0.000 0.344 157 Q C 1.471 177.448 176.000 -0.039 0.000 1.073 157 Q CA 1.271 57.048 55.803 -0.043 0.000 1.105 157 Q CB -0.431 28.290 28.738 -0.029 0.000 1.028 157 Q HN 0.881 nan 8.270 nan 0.000 0.397 158 G N 2.459 111.245 108.800 -0.023 0.000 2.189 158 G HA2 -0.374 3.588 3.960 0.002 0.000 0.267 158 G HA3 -0.374 3.588 3.960 0.002 0.000 0.267 158 G C 0.127 175.017 174.900 -0.018 0.000 0.975 158 G CA 0.472 45.566 45.100 -0.011 0.000 0.644 158 G HN 0.624 nan 8.290 nan 0.000 0.537 159 Q N 0.349 120.095 119.800 -0.090 0.000 2.323 159 Q HA 0.392 4.733 4.340 0.002 0.000 0.257 159 Q C 0.906 176.795 176.000 -0.185 0.000 1.022 159 Q CA -0.179 55.504 55.803 -0.200 0.000 0.919 159 Q CB 0.207 28.680 28.738 -0.442 0.000 1.220 159 Q HN 0.619 nan 8.270 nan 0.000 0.427 160 Q N 4.840 124.632 119.800 -0.012 0.000 2.217 160 Q HA 0.123 4.464 4.340 0.002 0.000 0.226 160 Q C -0.867 175.247 176.000 0.190 0.000 0.875 160 Q CA -0.097 55.764 55.803 0.097 0.000 0.974 160 Q CB 0.309 29.153 28.738 0.176 0.000 1.079 160 Q HN 0.523 nan 8.270 nan 0.000 0.463 161 W N -1.094 120.228 121.300 0.036 0.000 3.031 161 W HA 0.381 5.042 4.660 0.002 0.000 0.337 161 W C 0.199 176.712 176.519 -0.010 0.000 1.187 161 W CA -0.713 56.647 57.345 0.025 0.000 1.166 161 W CB 0.577 30.063 29.460 0.044 0.000 1.437 161 W HN -0.078 nan 8.180 nan 0.000 0.551 162 T N -1.220 113.470 114.554 0.227 0.000 3.042 162 T HA 0.344 4.695 4.350 0.002 0.000 0.245 162 T C 0.461 175.312 174.700 0.253 0.000 1.029 162 T CA 0.236 62.367 62.100 0.052 0.000 1.120 162 T CB 0.519 69.379 68.868 -0.014 0.000 0.917 162 T HN 0.462 nan 8.240 nan 0.000 0.467 163 R N 0.303 121.103 120.500 0.500 0.000 2.739 163 R HA 0.578 4.919 4.340 0.002 0.000 0.271 163 R C -1.455 175.036 176.300 0.318 0.000 1.010 163 R CA -0.742 55.624 56.100 0.443 0.000 0.897 163 R CB 2.093 32.538 30.300 0.242 0.000 1.236 163 R HN 0.282 nan 8.270 nan 0.000 0.466 164 E N 1.970 122.258 120.200 0.147 0.000 2.221 164 E HA 0.542 4.893 4.350 0.002 0.000 0.268 164 E C -0.841 175.775 176.600 0.027 0.000 0.933 164 E CA -0.807 55.554 56.400 -0.065 0.000 0.809 164 E CB 2.146 31.710 29.700 -0.227 0.000 1.190 164 E HN 0.227 nan 8.360 nan 0.000 0.406 165 L N 1.648 122.881 121.223 0.017 0.000 2.438 165 L HA 0.312 4.654 4.340 0.002 0.000 0.270 165 L C -0.081 176.801 176.870 0.020 0.000 0.972 165 L CA -0.774 54.100 54.840 0.056 0.000 0.831 165 L CB 2.048 44.178 42.059 0.117 0.000 1.273 165 L HN 0.592 nan 8.230 nan 0.000 0.405 166 E N 4.183 124.396 120.200 0.021 0.000 2.465 166 E HA 0.114 4.465 4.350 0.002 0.000 0.260 166 E C -0.963 175.646 176.600 0.015 0.000 0.980 166 E CA 0.017 56.422 56.400 0.007 0.000 0.927 166 E CB 0.951 30.657 29.700 0.010 0.000 0.934 166 E HN 0.505 nan 8.360 nan 0.000 0.459 167 M N 5.339 124.941 119.600 0.002 0.000 2.253 167 M HA 0.282 4.763 4.480 0.002 0.000 0.314 167 M C -1.771 174.523 176.300 -0.010 0.000 1.019 167 M CA -0.857 54.447 55.300 0.007 0.000 0.932 167 M CB 1.628 34.230 32.600 0.002 0.000 1.606 167 M HN 0.294 nan 8.290 nan 0.000 0.430 168 V N 6.137 126.047 119.914 -0.008 0.000 2.277 168 V HA 0.251 4.373 4.120 0.002 0.000 0.269 168 V C -0.263 175.780 176.094 -0.085 0.000 1.036 168 V CA -0.680 61.599 62.300 -0.036 0.000 0.821 168 V CB 0.882 32.695 31.823 -0.015 0.000 1.052 168 V HN 0.664 nan 8.190 nan 0.000 0.462 169 V N 5.080 124.903 119.914 -0.152 0.000 2.415 169 V HA 0.340 4.461 4.120 0.002 0.000 0.267 169 V C 0.226 176.200 176.094 -0.200 0.000 1.042 169 V CA 0.033 62.158 62.300 -0.292 0.000 1.000 169 V CB 0.560 32.153 31.823 -0.383 0.000 1.015 169 V HN 0.750 nan 8.190 nan 0.000 0.478 170 E N 3.757 123.850 120.200 -0.178 0.000 2.275 170 E HA 0.333 4.684 4.350 0.002 0.000 0.270 170 E C -0.082 176.461 176.600 -0.095 0.000 0.882 170 E CA -0.837 55.498 56.400 -0.108 0.000 0.758 170 E CB 1.597 31.260 29.700 -0.062 0.000 1.195 170 E HN 0.659 nan 8.360 nan 0.000 0.419 171 N N 1.519 120.176 118.700 -0.072 0.000 2.708 171 N HA -0.268 4.474 4.740 0.002 0.000 0.251 171 N C 0.770 176.249 175.510 -0.051 0.000 1.017 171 N CA 1.441 54.463 53.050 -0.047 0.000 0.742 171 N CB -1.018 37.456 38.487 -0.022 0.000 0.943 171 N HN 0.924 nan 8.380 nan 0.000 0.539 172 G N -3.047 105.693 108.800 -0.099 0.000 2.179 172 G HA2 -0.339 3.622 3.960 0.002 0.000 0.260 172 G HA3 -0.339 3.622 3.960 0.002 0.000 0.260 172 G C 0.231 175.073 174.900 -0.097 0.000 0.977 172 G CA 0.297 45.340 45.100 -0.096 0.000 0.641 172 G HN 0.613 nan 8.290 nan 0.000 0.533 173 C N 0.426 119.653 119.300 -0.122 0.000 2.382 173 C HA 0.732 5.194 4.460 0.002 0.000 0.327 173 C C -0.096 174.843 174.990 -0.086 0.000 1.250 173 C CA -1.275 57.739 59.018 -0.007 0.000 1.707 173 C CB 0.329 28.089 27.740 0.033 0.000 2.272 173 C HN 0.304 nan 8.230 nan 0.000 0.506 174 Y N 1.157 121.496 120.300 0.066 0.000 2.320 174 Y HA 0.525 5.076 4.550 0.003 0.000 0.334 174 Y C 0.791 176.806 175.900 0.192 0.000 1.055 174 Y CA -0.201 57.946 58.100 0.079 0.000 1.143 174 Y CB 1.165 39.629 38.460 0.007 0.000 1.193 174 Y HN 0.575 nan 8.280 nan 0.000 0.477 175 T N 4.966 119.653 114.554 0.221 0.000 2.928 175 T HA 0.545 4.896 4.350 0.002 0.000 0.296 175 T C -0.612 174.174 174.700 0.143 0.000 1.000 175 T CA -0.702 61.517 62.100 0.198 0.000 0.989 175 T CB 0.801 69.731 68.868 0.102 0.000 1.005 175 T HN 0.364 nan 8.240 nan 0.000 0.442 176 L N 2.702 124.026 121.223 0.168 0.000 2.334 176 L HA 0.641 4.982 4.340 0.002 0.000 0.275 176 L C 0.165 177.085 176.870 0.084 0.000 1.036 176 L CA -0.860 54.040 54.840 0.100 0.000 0.807 176 L CB 1.546 43.660 42.059 0.092 0.000 1.231 176 L HN 0.411 nan 8.230 nan 0.000 0.438 177 K N 1.509 121.960 120.400 0.084 0.000 2.324 177 K HA 0.289 4.611 4.320 0.002 0.000 0.253 177 K C -1.207 175.487 176.600 0.156 0.000 0.932 177 K CA -0.708 55.639 56.287 0.102 0.000 0.799 177 K CB 1.881 34.427 32.500 0.076 0.000 1.154 177 K HN 0.475 nan 8.250 nan 0.000 0.425 178 D N 1.136 121.675 120.400 0.233 0.000 2.358 178 D HA 0.029 4.670 4.640 0.002 0.000 0.244 178 D C 0.879 177.313 176.300 0.224 0.000 1.163 178 D CA -0.082 54.144 54.000 0.377 0.000 0.945 178 D CB 1.456 42.646 40.800 0.649 0.000 1.152 178 D HN 0.616 nan 8.370 nan 0.000 0.451 179 T N -1.179 113.457 114.554 0.137 0.000 3.148 179 T HA 0.151 4.503 4.350 0.002 0.000 0.253 179 T C 0.632 175.172 174.700 -0.266 0.000 1.134 179 T CA 0.117 62.147 62.100 -0.117 0.000 1.051 179 T CB -0.426 68.287 68.868 -0.257 0.000 0.959 179 T HN 0.191 nan 8.240 nan 0.000 0.525 180 F N 2.624 122.643 119.950 0.115 0.000 2.458 180 F HA 0.397 4.925 4.527 0.002 0.000 0.330 180 F C 1.102 176.946 175.800 0.072 0.000 1.082 180 F CA -1.426 56.604 58.000 0.050 0.000 0.995 180 F CB 1.422 40.414 39.000 -0.013 0.000 1.170 180 F HN 0.017 nan 8.300 nan 0.000 0.478 181 D N -0.407 120.126 120.400 0.221 0.000 2.339 181 D HA -0.040 4.601 4.640 0.002 0.000 0.217 181 D C 0.320 176.690 176.300 0.118 0.000 1.050 181 D CA 0.324 54.407 54.000 0.138 0.000 0.856 181 D CB -0.238 40.614 40.800 0.086 0.000 0.922 181 D HN 0.611 nan 8.370 nan 0.000 0.518 182 D N -0.182 120.294 120.400 0.126 0.000 2.540 182 D HA 0.019 4.660 4.640 0.002 0.000 0.229 182 D C 0.346 176.703 176.300 0.096 0.000 1.250 182 D CA -0.223 53.822 54.000 0.076 0.000 0.817 182 D CB -0.327 40.487 40.800 0.023 0.000 1.060 182 D HN 0.092 nan 8.370 nan 0.000 0.508 183 T N -2.332 112.333 114.554 0.185 0.000 2.948 183 T HA 0.709 5.061 4.350 0.002 0.000 0.285 183 T C -0.059 174.818 174.700 0.295 0.000 1.019 183 T CA -0.460 61.814 62.100 0.289 0.000 1.013 183 T CB 1.890 71.043 68.868 0.475 0.000 1.117 183 T HN -0.077 nan 8.240 nan 0.000 0.533 184 T N 1.540 116.288 114.554 0.324 0.000 2.879 184 T HA 0.543 4.895 4.350 0.002 0.000 0.290 184 T C -0.759 173.949 174.700 0.012 0.000 0.993 184 T CA -0.507 61.678 62.100 0.141 0.000 0.975 184 T CB 0.904 69.808 68.868 0.059 0.000 0.981 184 T HN 0.506 nan 8.240 nan 0.000 0.439 185 I N 3.350 123.804 120.570 -0.193 0.000 2.315 185 I HA 0.295 4.466 4.170 0.002 0.000 0.291 185 I C 1.138 177.010 176.117 -0.410 0.000 1.006 185 I CA -0.422 60.571 61.300 -0.513 0.000 1.265 185 I CB 1.041 38.739 38.000 -0.503 0.000 1.387 185 I HN 0.665 nan 8.210 nan 0.000 0.475 186 L N 5.048 125.941 121.223 -0.550 0.000 2.068 186 L HA 0.287 4.628 4.340 0.002 0.000 0.204 186 L C 1.198 177.527 176.870 -0.903 0.000 1.076 186 L CA 0.949 55.322 54.840 -0.779 0.000 0.753 186 L CB -0.442 40.891 42.059 -1.210 0.000 0.910 186 L HN 0.858 nan 8.230 nan 0.000 0.439 187 G N -2.269 106.017 108.800 -0.855 0.000 2.351 187 G HA2 0.154 4.115 3.960 0.002 0.000 0.279 187 G HA3 0.154 4.115 3.960 0.002 0.000 0.279 187 G C -2.380 172.432 174.900 -0.147 0.000 1.297 187 G CA -0.418 44.321 45.100 -0.602 0.000 0.886 187 G HN 0.126 nan 8.290 nan 0.000 0.493 188 W N -1.179 120.248 121.300 0.213 0.000 2.799 188 W HA 0.867 5.528 4.660 0.002 0.000 0.349 188 W C -0.486 176.261 176.519 0.380 0.000 1.100 188 W CA -1.437 56.034 57.345 0.209 0.000 1.174 188 W CB 1.330 30.837 29.460 0.078 0.000 1.427 188 W HN 0.473 nan 8.180 nan 0.000 0.547 189 M N 3.550 123.440 119.600 0.483 0.000 2.197 189 M HA 0.381 4.862 4.480 0.002 0.000 0.301 189 M C -1.092 175.407 176.300 0.331 0.000 0.987 189 M CA -0.776 54.732 55.300 0.347 0.000 0.921 189 M CB 1.596 34.287 32.600 0.151 0.000 1.569 189 M HN 0.213 nan 8.290 nan 0.000 0.431 190 I N 2.667 123.499 120.570 0.436 0.000 2.412 190 I HA 0.297 4.468 4.170 0.002 0.000 0.296 190 I C 0.092 176.327 176.117 0.196 0.000 0.987 190 I CA -0.468 61.008 61.300 0.294 0.000 1.180 190 I CB 1.574 39.767 38.000 0.321 0.000 1.340 190 I HN 0.674 nan 8.210 nan 0.000 0.455 191 Q N 5.072 124.927 119.800 0.092 0.000 2.441 191 Q HA 0.325 4.667 4.340 0.002 0.000 0.234 191 Q C -0.774 175.262 176.000 0.062 0.000 1.078 191 Q CA 0.197 56.037 55.803 0.062 0.000 0.907 191 Q CB 0.719 29.470 28.738 0.020 0.000 1.269 191 Q HN 0.880 nan 8.270 nan 0.000 0.502 192 T N 1.279 115.887 114.554 0.089 0.000 2.792 192 T HA 0.320 4.672 4.350 0.002 0.000 0.303 192 T C 0.038 174.783 174.700 0.075 0.000 1.310 192 T CA -0.337 61.812 62.100 0.082 0.000 1.007 192 T CB 1.309 70.243 68.868 0.110 0.000 1.335 192 T HN 0.559 nan 8.240 nan 0.000 0.504 193 E N 0.005 120.241 120.200 0.060 0.000 2.415 193 E HA 0.102 4.454 4.350 0.002 0.000 0.197 193 E C -0.493 176.136 176.600 0.047 0.000 1.007 193 E CA -0.027 56.400 56.400 0.044 0.000 0.890 193 E CB 0.312 30.030 29.700 0.030 0.000 0.891 193 E HN 0.541 nan 8.360 nan 0.000 0.496 194 D N 0.646 121.088 120.400 0.070 0.000 2.339 194 D HA -0.021 4.620 4.640 0.002 0.000 0.256 194 D C 0.716 177.086 176.300 0.118 0.000 1.214 194 D CA 0.258 54.305 54.000 0.078 0.000 0.877 194 D CB 1.083 41.936 40.800 0.087 0.000 1.111 194 D HN -0.033 nan 8.370 nan 0.000 0.478 195 T N 0.426 115.021 114.554 0.068 0.000 3.069 195 T HA 0.074 4.426 4.350 0.002 0.000 0.252 195 T C 0.794 175.535 174.700 0.070 0.000 1.053 195 T CA -0.551 61.580 62.100 0.052 0.000 0.964 195 T CB -0.183 68.675 68.868 -0.017 0.000 1.005 195 T HN 0.488 nan 8.240 nan 0.000 0.532 196 E N 0.742 120.978 120.200 0.061 0.000 2.442 196 E HA -0.060 4.292 4.350 0.002 0.000 0.262 196 E C -0.441 176.256 176.600 0.161 0.000 1.004 196 E CA -0.091 56.282 56.400 -0.046 0.000 0.928 196 E CB 0.081 29.651 29.700 -0.216 0.000 0.937 196 E HN 0.582 nan 8.360 nan 0.000 0.446 197 Y N 0.065 120.446 120.300 0.136 0.000 4.916 197 Y HA -0.363 4.188 4.550 0.002 0.000 0.247 197 Y C 0.767 176.797 175.900 0.216 0.000 0.962 197 Y CA 0.663 58.874 58.100 0.186 0.000 1.933 197 Y CB -1.940 36.659 38.460 0.232 0.000 1.451 197 Y HN 0.582 nan 8.280 nan 0.000 0.539 198 S N 0.575 116.398 115.700 0.204 0.000 2.669 198 S HA 0.696 5.167 4.470 0.002 0.000 0.270 198 S C -0.147 174.351 174.600 -0.169 0.000 1.225 198 S CA -0.988 57.107 58.200 -0.174 0.000 0.991 198 S CB 1.539 64.490 63.200 -0.415 0.000 0.987 198 S HN 0.270 nan 8.310 nan 0.000 0.552 199 L N 2.319 123.363 121.223 -0.298 0.000 2.312 199 L HA 0.470 4.811 4.340 0.002 0.000 0.281 199 L C -1.738 175.008 176.870 -0.207 0.000 1.070 199 L CA -2.083 52.630 54.840 -0.211 0.000 0.805 199 L CB 0.932 42.843 42.059 -0.246 0.000 1.174 199 L HN 0.626 nan 8.230 nan 0.000 0.434 200 P HA 0.019 nan 4.420 nan 0.000 0.274 200 P C -1.086 176.135 177.300 -0.131 0.000 1.237 200 P CA -0.636 62.393 63.100 -0.118 0.000 0.793 200 P CB 0.757 32.410 31.700 -0.078 0.000 0.977 201 Q N 1.943 121.669 119.800 -0.122 0.000 2.274 201 Q HA 0.162 4.503 4.340 0.002 0.000 0.280 201 Q C -1.976 173.971 176.000 -0.088 0.000 1.047 201 Q CA -1.128 54.603 55.803 -0.119 0.000 0.907 201 Q CB -0.438 28.229 28.738 -0.120 0.000 1.171 201 Q HN 0.270 nan 8.270 nan 0.000 0.381 202 P HA -0.012 nan 4.420 nan 0.000 0.267 202 P C -1.357 175.933 177.300 -0.017 0.000 1.205 202 P CA 0.118 63.203 63.100 -0.025 0.000 0.765 202 P CB 0.655 32.359 31.700 0.008 0.000 0.828 203 E N 3.353 123.549 120.200 -0.007 0.000 2.183 203 E HA 0.301 4.653 4.350 0.002 0.000 0.271 203 E C -0.734 175.883 176.600 0.028 0.000 0.919 203 E CA -0.872 55.528 56.400 -0.001 0.000 0.781 203 E CB 1.087 30.781 29.700 -0.009 0.000 1.140 203 E HN 0.258 nan 8.360 nan 0.000 0.402 204 I N 3.175 123.771 120.570 0.044 0.000 2.529 204 I HA 0.167 4.339 4.170 0.002 0.000 0.284 204 I C -0.092 176.054 176.117 0.047 0.000 1.082 204 I CA -0.063 61.270 61.300 0.055 0.000 1.406 204 I CB 0.699 38.740 38.000 0.067 0.000 1.405 204 I HN 0.691 nan 8.210 nan 0.000 0.548 205 A N 6.120 128.966 122.820 0.043 0.000 2.524 205 A HA 0.337 4.658 4.320 0.002 0.000 0.250 205 A C 1.494 179.101 177.584 0.039 0.000 1.078 205 A CA 0.412 52.471 52.037 0.037 0.000 0.761 205 A CB -0.224 18.795 19.000 0.032 0.000 1.012 205 A HN 1.062 nan 8.150 nan 0.000 0.500 206 G N 1.461 110.285 108.800 0.039 0.000 2.681 206 G HA2 -0.318 3.644 3.960 0.002 0.000 0.220 206 G HA3 -0.318 3.644 3.960 0.002 0.000 0.220 206 G C 1.215 176.137 174.900 0.037 0.000 1.210 206 G CA 1.264 46.389 45.100 0.042 0.000 0.783 206 G HN 0.776 nan 8.290 nan 0.000 0.609 207 E N 0.388 120.606 120.200 0.029 0.000 2.160 207 E HA -0.043 4.309 4.350 0.002 0.000 0.195 207 E C 2.647 179.263 176.600 0.026 0.000 0.991 207 E CA 0.401 56.816 56.400 0.025 0.000 0.810 207 E CB -0.306 29.406 29.700 0.021 0.000 0.742 207 E HN 0.522 nan 8.360 nan 0.000 0.466 208 L N 0.207 121.447 121.223 0.030 0.000 2.549 208 L HA -0.087 4.254 4.340 0.002 0.000 0.229 208 L C 1.868 178.755 176.870 0.027 0.000 1.158 208 L CA 0.429 55.287 54.840 0.030 0.000 0.842 208 L CB -0.220 41.860 42.059 0.036 0.000 0.952 208 L HN 0.064 nan 8.230 nan 0.000 0.452 209 L N -0.834 120.406 121.223 0.028 0.000 2.667 209 L HA 0.127 4.469 4.340 0.002 0.000 0.232 209 L C 0.662 177.545 176.870 0.023 0.000 1.138 209 L CA -0.023 54.832 54.840 0.024 0.000 0.921 209 L CB 0.001 42.082 42.059 0.036 0.000 1.180 209 L HN 0.098 nan 8.230 nan 0.000 0.487 210 K N 1.579 121.993 120.400 0.023 0.000 2.298 210 K HA 0.384 4.706 4.320 0.002 0.000 0.280 210 K C -0.156 176.458 176.600 0.023 0.000 1.032 210 K CA -0.255 56.046 56.287 0.023 0.000 0.958 210 K CB 1.781 34.294 32.500 0.022 0.000 0.978 210 K HN 0.056 nan 8.250 nan 0.000 0.472 211 I N 1.596 122.182 120.570 0.026 0.000 2.472 211 I HA 0.088 4.259 4.170 0.002 0.000 0.290 211 I C 0.092 176.260 176.117 0.084 0.000 1.016 211 I CA -0.089 61.235 61.300 0.041 0.000 1.348 211 I CB 1.401 39.401 38.000 -0.000 0.000 1.417 211 I HN 0.460 nan 8.210 nan 0.000 0.521 212 S N 2.863 118.627 115.700 0.105 0.000 2.547 212 S HA 0.536 5.008 4.470 0.002 0.000 0.281 212 S C -0.008 174.578 174.600 -0.024 0.000 1.118 212 S CA -0.758 57.479 58.200 0.062 0.000 0.947 212 S CB 1.948 65.144 63.200 -0.007 0.000 1.053 212 S HN 0.846 nan 8.310 nan 0.000 0.482 213 G N 1.005 109.746 108.800 -0.098 0.000 2.503 213 G HA2 0.618 4.579 3.960 0.002 0.000 0.257 213 G HA3 0.618 4.579 3.960 0.002 0.000 0.257 213 G C -0.584 173.994 174.900 -0.535 0.000 1.214 213 G CA -0.380 44.429 45.100 -0.485 0.000 0.839 213 G HN 1.032 nan 8.290 nan 0.000 0.559 214 A N 2.045 124.312 122.820 -0.922 0.000 2.517 214 A HA 0.739 5.060 4.320 0.002 0.000 0.297 214 A C -0.226 177.026 177.584 -0.554 0.000 1.050 214 A CA -0.790 50.812 52.037 -0.724 0.000 0.694 214 A CB 1.445 19.857 19.000 -0.979 0.000 1.277 214 A HN 0.695 nan 8.150 nan 0.000 0.400 215 R N 1.502 121.950 120.500 -0.086 0.000 2.604 215 R HA 0.700 5.042 4.340 0.002 0.000 0.287 215 R C -0.588 175.884 176.300 0.286 0.000 0.970 215 R CA -0.683 55.516 56.100 0.165 0.000 0.946 215 R CB 1.468 31.863 30.300 0.159 0.000 1.127 215 R HN 0.676 nan 8.270 nan 0.000 0.473 216 L N 0.931 122.369 121.223 0.359 0.000 2.488 216 L HA 0.306 4.648 4.340 0.002 0.000 0.249 216 L C 0.452 177.432 176.870 0.184 0.000 1.151 216 L CA -0.571 54.422 54.840 0.255 0.000 0.806 216 L CB 0.510 42.699 42.059 0.217 0.000 1.261 216 L HN 0.410 nan 8.230 nan 0.000 0.484 217 E N 1.306 121.566 120.200 0.100 0.000 2.167 217 E HA 0.076 4.428 4.350 0.002 0.000 0.284 217 E C -0.683 175.941 176.600 0.039 0.000 1.016 217 E CA -0.475 55.950 56.400 0.041 0.000 0.817 217 E CB 0.843 30.540 29.700 -0.005 0.000 1.080 217 E HN 0.278 nan 8.360 nan 0.000 0.397 218 N N 3.468 122.127 118.700 -0.068 0.000 2.427 218 N HA -0.045 4.696 4.740 0.002 0.000 0.269 218 N C -0.310 175.112 175.510 -0.147 0.000 1.235 218 N CA 0.485 53.368 53.050 -0.279 0.000 0.934 218 N CB 0.399 38.591 38.487 -0.491 0.000 1.121 218 N HN 0.314 nan 8.380 nan 0.000 0.480 219 K N 1.896 122.261 120.400 -0.058 0.000 2.706 219 K HA 0.161 4.482 4.320 0.002 0.000 0.203 219 K C 0.310 176.890 176.600 -0.034 0.000 1.102 219 K CA -0.226 56.029 56.287 -0.054 0.000 1.058 219 K CB 0.215 32.681 32.500 -0.058 0.000 0.779 219 K HN 0.735 nan 8.250 nan 0.000 0.483 220 G N 2.287 111.089 108.800 0.002 0.000 2.249 220 G HA2 -0.331 3.630 3.960 0.002 0.000 0.273 220 G HA3 -0.331 3.630 3.960 0.002 0.000 0.273 220 G C 0.640 175.546 174.900 0.010 0.000 1.036 220 G CA 0.744 45.878 45.100 0.058 0.000 0.824 220 G HN 0.379 nan 8.290 nan 0.000 0.504 221 Q N -1.139 118.600 119.800 -0.103 0.000 2.291 221 Q HA 0.211 4.553 4.340 0.002 0.000 0.205 221 Q C 1.099 176.665 176.000 -0.725 0.000 0.970 221 Q CA 1.147 56.636 55.803 -0.523 0.000 0.876 221 Q CB 0.094 28.276 28.738 -0.926 0.000 0.935 221 Q HN 0.704 nan 8.270 nan 0.000 0.455 222 F N -0.019 119.908 119.950 -0.037 0.000 2.530 222 F HA 0.289 4.818 4.527 0.002 0.000 0.318 222 F C 0.047 175.966 175.800 0.198 0.000 1.356 222 F CA -0.574 57.356 58.000 -0.117 0.000 1.135 222 F CB 0.884 39.535 39.000 -0.583 0.000 1.315 222 F HN -0.091 nan 8.300 nan 0.000 0.549 223 D N -0.279 120.311 120.400 0.316 0.000 2.473 223 D HA 0.183 4.825 4.640 0.002 0.000 0.230 223 D C 1.399 177.841 176.300 0.237 0.000 1.097 223 D CA 0.489 54.644 54.000 0.259 0.000 0.861 223 D CB 0.802 41.700 40.800 0.163 0.000 1.114 223 D HN 0.436 nan 8.370 nan 0.000 0.500 224 G N -0.083 108.871 108.800 0.256 0.000 3.211 224 G HA2 0.284 4.245 3.960 0.002 0.000 0.167 224 G HA3 0.284 4.245 3.960 0.002 0.000 0.167 224 G C -0.494 174.529 174.900 0.206 0.000 1.212 224 G CA -0.573 44.641 45.100 0.189 0.000 0.928 224 G HN -0.154 nan 8.290 nan 0.000 0.607 225 K N 2.389 122.854 120.400 0.107 0.000 2.278 225 K HA 0.071 4.393 4.320 0.002 0.000 0.237 225 K C 1.215 177.845 176.600 0.050 0.000 1.229 225 K CA -0.398 55.896 56.287 0.011 0.000 1.155 225 K CB 0.028 32.520 32.500 -0.014 0.000 1.590 225 K HN 0.674 nan 8.250 nan 0.000 0.290 226 W N 1.828 123.194 121.300 0.110 0.000 2.468 226 W HA -0.075 4.587 4.660 0.002 0.000 0.262 226 W C -0.293 176.293 176.519 0.112 0.000 1.241 226 W CA -0.074 57.341 57.345 0.116 0.000 1.232 226 W CB -0.359 29.244 29.460 0.238 0.000 1.124 226 W HN 0.143 nan 8.180 nan 0.000 0.597 227 L N 3.007 123.967 121.223 -0.438 0.000 2.265 227 L HA 0.098 4.440 4.340 0.002 0.000 0.288 227 L C 0.308 177.080 176.870 -0.163 0.000 1.058 227 L CA -0.432 54.160 54.840 -0.414 0.000 0.809 227 L CB 0.536 42.178 42.059 -0.696 0.000 1.179 227 L HN -0.295 nan 8.230 nan 0.000 0.429 228 D N 3.736 124.102 120.400 -0.056 0.000 2.368 228 D HA -0.075 4.566 4.640 0.002 0.000 0.268 228 D C 0.867 177.141 176.300 -0.043 0.000 1.298 228 D CA 0.521 54.506 54.000 -0.026 0.000 0.938 228 D CB 0.656 41.458 40.800 0.003 0.000 1.101 228 D HN 0.495 nan 8.370 nan 0.000 0.509 229 E N 2.567 122.741 120.200 -0.043 0.000 2.511 229 E HA -0.065 4.286 4.350 0.002 0.000 0.196 229 E C 1.195 177.785 176.600 -0.018 0.000 1.066 229 E CA 0.133 56.511 56.400 -0.036 0.000 0.871 229 E CB 0.471 30.149 29.700 -0.037 0.000 0.863 229 E HN 0.324 nan 8.360 nan 0.000 0.520 230 K N 0.653 121.046 120.400 -0.012 0.000 2.186 230 K HA -0.040 4.282 4.320 0.002 0.000 0.202 230 K C 0.620 177.218 176.600 -0.003 0.000 1.052 230 K CA 0.421 56.705 56.287 -0.005 0.000 0.965 230 K CB -0.118 32.380 32.500 -0.002 0.000 0.746 230 K HN 0.031 nan 8.250 nan 0.000 0.457 231 D N 1.718 122.116 120.400 -0.004 0.000 2.339 231 D HA 0.064 4.705 4.640 0.002 0.000 0.256 231 D C -1.899 174.404 176.300 0.005 0.000 1.214 231 D CA -2.288 51.712 54.000 -0.000 0.000 0.877 231 D CB 1.512 42.312 40.800 0.000 0.000 1.111 231 D HN -0.178 nan 8.370 nan 0.000 0.478 232 P HA -0.162 nan 4.420 nan 0.000 0.216 232 P C 1.706 179.027 177.300 0.035 0.000 1.153 232 P CA 0.716 63.827 63.100 0.019 0.000 0.858 232 P CB 0.247 31.958 31.700 0.018 0.000 0.789 233 L N -0.931 120.314 121.223 0.037 0.000 2.093 233 L HA -0.217 4.124 4.340 0.002 0.000 0.208 233 L C 2.309 179.219 176.870 0.066 0.000 1.085 233 L CA 1.677 56.558 54.840 0.069 0.000 0.755 233 L CB -0.403 41.700 42.059 0.072 0.000 0.904 233 L HN 0.038 nan 8.230 nan 0.000 0.435 234 Q N -0.990 118.824 119.800 0.023 0.000 2.137 234 Q HA -0.188 4.153 4.340 0.002 0.000 0.198 234 Q C 1.795 177.803 176.000 0.014 0.000 0.960 234 Q CA 1.372 57.168 55.803 -0.012 0.000 0.847 234 Q CB -0.091 28.617 28.738 -0.051 0.000 0.915 234 Q HN 0.470 nan 8.270 nan 0.000 0.448 235 N N 1.158 119.864 118.700 0.010 0.000 2.043 235 N HA -0.198 4.543 4.740 0.002 0.000 0.193 235 N C 1.694 177.218 175.510 0.025 0.000 1.037 235 N CA 1.817 54.870 53.050 0.005 0.000 0.851 235 N CB -0.251 38.239 38.487 0.005 0.000 1.027 235 N HN 0.247 nan 8.380 nan 0.000 0.422 236 A N -0.538 122.317 122.820 0.058 0.000 1.927 236 A HA -0.236 4.085 4.320 0.002 0.000 0.220 236 A C 2.240 179.879 177.584 0.092 0.000 1.185 236 A CA 1.798 53.893 52.037 0.097 0.000 0.639 236 A CB -1.419 17.674 19.000 0.156 0.000 0.820 236 A HN 0.666 nan 8.150 nan 0.000 0.451 237 Y N 0.262 120.484 120.300 -0.131 0.000 2.293 237 Y HA -0.123 4.428 4.550 0.002 0.000 0.291 237 Y C 2.227 177.978 175.900 -0.248 0.000 1.137 237 Y CA 1.722 59.576 58.100 -0.410 0.000 1.202 237 Y CB -0.118 38.012 38.460 -0.549 0.000 0.990 237 Y HN 0.075 nan 8.280 nan 0.000 0.537 238 V N 0.594 120.468 119.914 -0.068 0.000 2.307 238 V HA -0.278 3.844 4.120 0.002 0.000 0.245 238 V C 2.182 178.191 176.094 -0.142 0.000 1.045 238 V CA 1.951 64.179 62.300 -0.120 0.000 1.024 238 V CB -0.641 31.139 31.823 -0.071 0.000 0.651 238 V HN 0.401 nan 8.190 nan 0.000 0.449 239 Q N -0.044 119.710 119.800 -0.078 0.000 2.443 239 Q HA -0.094 4.248 4.340 0.002 0.000 0.213 239 Q C 2.005 177.971 176.000 -0.057 0.000 0.982 239 Q CA 1.608 57.383 55.803 -0.047 0.000 0.894 239 Q CB -0.397 28.338 28.738 -0.005 0.000 0.947 239 Q HN 0.692 nan 8.270 nan 0.000 0.480 240 A N -0.087 122.666 122.820 -0.112 0.000 2.229 240 A HA 0.105 4.427 4.320 0.002 0.000 0.211 240 A C 1.299 178.773 177.584 -0.183 0.000 1.193 240 A CA 0.106 52.094 52.037 -0.082 0.000 0.879 240 A CB 0.488 19.544 19.000 0.093 0.000 0.911 240 A HN 0.252 nan 8.150 nan 0.000 0.492 241 N N -1.366 117.130 118.700 -0.340 0.000 2.028 241 N HA 0.265 5.006 4.740 0.002 0.000 0.230 241 N C 0.843 176.233 175.510 -0.199 0.000 1.354 241 N CA 0.744 53.605 53.050 -0.315 0.000 0.855 241 N CB 1.503 39.649 38.487 -0.568 0.000 1.111 241 N HN 0.568 nan 8.380 nan 0.000 0.480 242 G N 1.831 110.516 108.800 -0.192 0.000 2.615 242 G HA2 -0.232 3.730 3.960 0.002 0.000 0.218 242 G HA3 -0.232 3.730 3.960 0.002 0.000 0.218 242 G C -0.721 174.125 174.900 -0.091 0.000 1.339 242 G CA -0.595 44.445 45.100 -0.100 0.000 0.884 242 G HN 0.095 nan 8.290 nan 0.000 0.559 243 Q N 0.258 120.020 119.800 -0.064 0.000 3.254 243 Q HA 0.454 4.796 4.340 0.002 0.000 0.315 243 Q C 0.097 176.175 176.000 0.131 0.000 1.405 243 Q CA 0.328 56.047 55.803 -0.140 0.000 0.966 243 Q CB 0.242 28.896 28.738 -0.139 0.000 1.706 243 Q HN 0.595 nan 8.270 nan 0.000 0.525 244 V N 1.136 121.154 119.914 0.175 0.000 3.049 244 V HA 0.411 4.533 4.120 0.002 0.000 0.309 244 V C 0.665 176.967 176.094 0.347 0.000 1.148 244 V CA -0.543 61.931 62.300 0.289 0.000 0.990 244 V CB 2.362 34.275 31.823 0.149 0.000 1.039 244 V HN 0.461 nan 8.190 nan 0.000 0.430 245 I N 0.056 120.803 120.570 0.295 0.000 3.746 245 I HA 0.469 4.641 4.170 0.002 0.000 0.262 245 I C 0.455 176.633 176.117 0.101 0.000 1.153 245 I CA 0.026 61.451 61.300 0.207 0.000 1.395 245 I CB 0.511 38.576 38.000 0.108 0.000 1.589 245 I HN 0.689 nan 8.210 nan 0.000 0.441 246 N N 1.080 119.815 118.700 0.059 0.000 3.038 246 N HA 0.222 4.964 4.740 0.002 0.000 0.307 246 N C -0.045 175.501 175.510 0.060 0.000 1.441 246 N CA -0.627 52.450 53.050 0.046 0.000 0.772 246 N CB 0.719 39.219 38.487 0.021 0.000 1.651 246 N HN 0.271 nan 8.380 nan 0.000 0.593 247 Q N -1.145 118.689 119.800 0.058 0.000 2.472 247 Q HA 0.070 4.412 4.340 0.002 0.000 0.208 247 Q C -0.747 175.300 176.000 0.079 0.000 0.958 247 Q CA 0.862 56.703 55.803 0.063 0.000 0.932 247 Q CB -0.057 28.709 28.738 0.048 0.000 1.007 247 Q HN 0.567 nan 8.270 nan 0.000 0.508 248 D N -0.057 120.392 120.400 0.082 0.000 2.354 248 D HA 0.094 4.735 4.640 0.002 0.000 0.230 248 D C -2.450 173.916 176.300 0.109 0.000 1.361 248 D CA -1.748 52.332 54.000 0.134 0.000 0.992 248 D CB 1.533 42.414 40.800 0.136 0.000 1.409 248 D HN -0.203 nan 8.370 nan 0.000 0.573 249 P HA 0.060 nan 4.420 nan 0.000 0.255 249 P C 0.183 177.383 177.300 -0.167 0.000 1.301 249 P CA 0.116 63.070 63.100 -0.243 0.000 0.817 249 P CB -0.220 30.942 31.700 -0.897 0.000 1.259 250 Y N -1.358 119.099 120.300 0.262 0.000 2.485 250 Y HA 0.233 4.784 4.550 0.002 0.000 0.260 250 Y C 0.980 177.104 175.900 0.374 0.000 1.173 250 Y CA -0.336 57.949 58.100 0.309 0.000 1.252 250 Y CB -0.019 38.568 38.460 0.212 0.000 1.123 250 Y HN 0.093 nan 8.280 nan 0.000 0.524 251 H N -0.121 119.152 119.070 0.338 0.000 2.622 251 H HA 0.516 5.073 4.556 0.002 0.000 0.363 251 H C -1.017 174.471 175.328 0.266 0.000 1.151 251 H CA -1.106 55.082 56.048 0.233 0.000 1.184 251 H CB 1.318 31.105 29.762 0.042 0.000 1.643 251 H HN -0.008 nan 8.280 nan 0.000 0.531 252 Y N 0.975 120.877 120.300 -0.664 0.000 2.764 252 Y HA 0.489 5.040 4.550 0.002 0.000 0.331 252 Y C -2.167 173.286 175.900 -0.745 0.000 1.280 252 Y CA -1.516 56.301 58.100 -0.472 0.000 1.065 252 Y CB 0.481 38.840 38.460 -0.168 0.000 1.319 252 Y HN 0.539 nan 8.280 nan 0.000 0.453 253 Y N 0.146 120.342 120.300 -0.174 0.000 2.587 253 Y HA 0.759 5.310 4.550 0.002 0.000 0.337 253 Y C 0.136 175.958 175.900 -0.130 0.000 1.065 253 Y CA -0.425 57.542 58.100 -0.221 0.000 1.126 253 Y CB 2.555 40.958 38.460 -0.095 0.000 1.279 253 Y HN 0.804 nan 8.280 nan 0.000 0.489 254 T N 0.115 114.683 114.554 0.023 0.000 2.906 254 T HA 0.869 5.220 4.350 0.002 0.000 0.295 254 T C -0.977 173.734 174.700 0.017 0.000 1.075 254 T CA -0.825 61.288 62.100 0.021 0.000 1.005 254 T CB 1.712 70.580 68.868 0.001 0.000 1.136 254 T HN 0.664 nan 8.240 nan 0.000 0.498 255 I N -1.365 119.201 120.570 -0.008 0.000 2.894 255 I HA 0.682 4.853 4.170 0.002 0.000 0.302 255 I C -0.017 176.095 176.117 -0.008 0.000 1.188 255 I CA -1.245 60.049 61.300 -0.010 0.000 1.014 255 I CB 2.356 40.339 38.000 -0.028 0.000 1.242 255 I HN 0.872 nan 8.210 nan 0.000 0.430 256 T N -0.895 113.665 114.554 0.011 0.000 2.899 256 T HA 0.197 4.548 4.350 0.002 0.000 0.295 256 T C 0.706 175.429 174.700 0.038 0.000 1.033 256 T CA -0.120 61.998 62.100 0.030 0.000 1.084 256 T CB 1.565 70.454 68.868 0.036 0.000 0.979 256 T HN 0.869 nan 8.240 nan 0.000 0.532 257 E N 0.859 121.103 120.200 0.073 0.000 2.333 257 E HA -0.111 4.240 4.350 0.002 0.000 0.198 257 E C 1.990 178.643 176.600 0.088 0.000 1.007 257 E CA 0.787 57.252 56.400 0.109 0.000 0.845 257 E CB -0.113 29.680 29.700 0.155 0.000 0.766 257 E HN 0.753 nan 8.360 nan 0.000 0.507 258 S N 0.031 115.775 115.700 0.073 0.000 2.402 258 S HA -0.116 4.355 4.470 0.002 0.000 0.229 258 S C 1.921 176.549 174.600 0.047 0.000 1.021 258 S CA 0.844 59.088 58.200 0.074 0.000 0.974 258 S CB 0.053 63.291 63.200 0.064 0.000 0.800 258 S HN 0.401 nan 8.310 nan 0.000 0.484 259 A N 1.476 124.309 122.820 0.023 0.000 1.874 259 A HA -0.018 4.304 4.320 0.002 0.000 0.214 259 A C 2.011 179.571 177.584 -0.040 0.000 1.189 259 A CA 1.105 53.135 52.037 -0.010 0.000 0.615 259 A CB -0.557 18.432 19.000 -0.018 0.000 0.830 259 A HN 0.478 nan 8.150 nan 0.000 0.443 260 E N -0.615 119.570 120.200 -0.025 0.000 2.130 260 E HA -0.310 4.041 4.350 0.002 0.000 0.196 260 E C 2.148 178.683 176.600 -0.108 0.000 0.998 260 E CA 1.633 58.003 56.400 -0.051 0.000 0.806 260 E CB -0.061 29.644 29.700 0.009 0.000 0.738 260 E HN 0.596 nan 8.360 nan 0.000 0.459 261 Q N 0.751 120.524 119.800 -0.044 0.000 2.030 261 Q HA -0.220 4.121 4.340 0.002 0.000 0.204 261 Q C 1.875 177.834 176.000 -0.068 0.000 0.986 261 Q CA 2.025 57.804 55.803 -0.039 0.000 0.843 261 Q CB -0.252 28.523 28.738 0.062 0.000 0.904 261 Q HN 0.120 nan 8.270 nan 0.000 0.420 262 E N -0.465 119.710 120.200 -0.042 0.000 2.153 262 E HA -0.114 4.238 4.350 0.002 0.000 0.194 262 E C 1.654 178.157 176.600 -0.162 0.000 0.988 262 E CA 0.929 57.299 56.400 -0.049 0.000 0.811 262 E CB -0.173 29.516 29.700 -0.018 0.000 0.746 262 E HN 0.407 nan 8.360 nan 0.000 0.466 263 L N -0.363 120.736 121.223 -0.206 0.000 2.179 263 L HA -0.015 4.327 4.340 0.002 0.000 0.208 263 L C 2.236 179.005 176.870 -0.170 0.000 1.096 263 L CA 0.610 55.277 54.840 -0.287 0.000 0.779 263 L CB -0.211 41.728 42.059 -0.200 0.000 0.922 263 L HN 0.176 nan 8.230 nan 0.000 0.443 264 I N -0.188 120.241 120.570 -0.235 0.000 2.439 264 I HA -0.257 3.915 4.170 0.002 0.000 0.251 264 I C 2.625 178.693 176.117 -0.081 0.000 1.139 264 I CA 1.074 62.212 61.300 -0.270 0.000 1.438 264 I CB -0.160 37.532 38.000 -0.513 0.000 1.085 264 I HN 0.222 nan 8.210 nan 0.000 0.427 265 K N 1.481 121.832 120.400 -0.082 0.000 2.031 265 K HA -0.111 4.210 4.320 0.002 0.000 0.205 265 K C 2.138 178.758 176.600 0.033 0.000 1.049 265 K CA 1.405 57.697 56.287 0.008 0.000 0.939 265 K CB -0.053 32.469 32.500 0.036 0.000 0.717 265 K HN 0.252 nan 8.250 nan 0.000 0.438 266 A N 0.289 123.021 122.820 -0.148 0.000 2.067 266 A HA -0.038 4.283 4.320 0.002 0.000 0.217 266 A C 1.958 179.467 177.584 -0.125 0.000 1.156 266 A CA 1.515 53.325 52.037 -0.379 0.000 0.683 266 A CB -0.470 17.862 19.000 -1.113 0.000 0.808 266 A HN 0.373 nan 8.150 nan 0.000 0.455 267 T N 0.596 115.136 114.554 -0.024 0.000 2.698 267 T HA -0.118 4.233 4.350 0.002 0.000 0.260 267 T C 1.738 176.496 174.700 0.096 0.000 1.044 267 T CA 1.627 63.771 62.100 0.074 0.000 1.149 267 T CB -0.499 68.459 68.868 0.149 0.000 0.864 267 T HN 0.701 nan 8.240 nan 0.000 0.419 268 N N 0.673 119.455 118.700 0.135 0.000 2.205 268 N HA -0.133 4.608 4.740 0.002 0.000 0.186 268 N C 1.988 177.657 175.510 0.264 0.000 1.015 268 N CA 0.968 54.135 53.050 0.195 0.000 0.862 268 N CB 0.006 38.602 38.487 0.181 0.000 0.986 268 N HN 0.505 nan 8.380 nan 0.000 0.429 269 E N 1.093 121.433 120.200 0.235 0.000 2.051 269 E HA -0.040 4.312 4.350 0.002 0.000 0.189 269 E C 1.961 178.593 176.600 0.052 0.000 0.979 269 E CA 0.372 56.904 56.400 0.220 0.000 0.803 269 E CB 0.123 29.988 29.700 0.275 0.000 0.761 269 E HN 0.276 nan 8.360 nan 0.000 0.451 270 L N 0.300 121.562 121.223 0.065 0.000 2.083 270 L HA -0.204 4.137 4.340 0.002 0.000 0.209 270 L C 2.629 179.620 176.870 0.202 0.000 1.083 270 L CA 1.465 56.344 54.840 0.065 0.000 0.752 270 L CB -0.567 41.521 42.059 0.049 0.000 0.899 270 L HN 0.310 nan 8.230 nan 0.000 0.433 271 H N 0.382 119.500 119.070 0.079 0.000 2.319 271 H HA -0.187 4.370 4.556 0.002 0.000 0.299 271 H C 2.144 177.656 175.328 0.308 0.000 1.092 271 H CA 1.867 58.037 56.048 0.203 0.000 1.302 271 H CB -0.059 29.808 29.762 0.175 0.000 1.373 271 H HN 0.165 nan 8.280 nan 0.000 0.497 272 L N -0.755 120.607 121.223 0.232 0.000 2.093 272 L HA -0.154 4.187 4.340 0.002 0.000 0.208 272 L C 2.600 179.537 176.870 0.111 0.000 1.085 272 L CA 1.236 56.182 54.840 0.177 0.000 0.755 272 L CB -0.331 41.868 42.059 0.234 0.000 0.904 272 L HN 0.366 nan 8.230 nan 0.000 0.435 273 M N -1.776 117.809 119.600 -0.025 0.000 2.159 273 M HA -0.224 4.257 4.480 0.002 0.000 0.263 273 M C 2.237 178.607 176.300 0.117 0.000 1.063 273 M CA 1.884 57.089 55.300 -0.159 0.000 1.110 273 M CB -0.413 31.798 32.600 -0.649 0.000 1.374 273 M HN 0.098 nan 8.290 nan 0.000 0.411 274 Y N 0.518 120.858 120.300 0.066 0.000 2.242 274 Y HA -0.127 4.424 4.550 0.002 0.000 0.291 274 Y C 2.088 178.040 175.900 0.088 0.000 1.137 274 Y CA 1.320 59.498 58.100 0.129 0.000 1.181 274 Y CB -0.332 38.279 38.460 0.252 0.000 0.989 274 Y HN 0.142 nan 8.280 nan 0.000 0.527 275 L N -1.472 119.872 121.223 0.202 0.000 2.109 275 L HA -0.216 4.125 4.340 0.002 0.000 0.207 275 L C 2.337 179.297 176.870 0.149 0.000 1.086 275 L CA 1.580 56.517 54.840 0.161 0.000 0.760 275 L CB -0.682 41.503 42.059 0.211 0.000 0.910 275 L HN 0.256 nan 8.230 nan 0.000 0.437 276 H N 0.481 119.623 119.070 0.120 0.000 2.353 276 H HA -0.137 4.420 4.556 0.002 0.000 0.300 276 H C 2.122 177.472 175.328 0.037 0.000 1.090 276 H CA 1.609 57.732 56.048 0.124 0.000 1.327 276 H CB 0.108 30.003 29.762 0.222 0.000 1.383 276 H HN 0.264 nan 8.280 nan 0.000 0.508 277 A N -0.765 122.059 122.820 0.007 0.000 1.898 277 A HA -0.160 4.161 4.320 0.002 0.000 0.216 277 A C 2.539 179.986 177.584 -0.228 0.000 1.181 277 A CA 1.979 53.941 52.037 -0.126 0.000 0.620 277 A CB -1.089 17.877 19.000 -0.057 0.000 0.819 277 A HN 0.548 nan 8.150 nan 0.000 0.442 278 T N -0.223 114.179 114.554 -0.253 0.000 2.665 278 T HA -0.201 4.150 4.350 0.002 0.000 0.268 278 T C 1.662 175.938 174.700 -0.708 0.000 1.035 278 T CA 1.956 63.766 62.100 -0.484 0.000 1.151 278 T CB -0.487 68.017 68.868 -0.607 0.000 0.862 278 T HN 0.699 nan 8.240 nan 0.000 0.438 279 D N 0.554 120.589 120.400 -0.609 0.000 2.106 279 D HA -0.139 4.503 4.640 0.002 0.000 0.191 279 D C 2.232 178.335 176.300 -0.328 0.000 0.997 279 D CA 1.126 54.889 54.000 -0.395 0.000 0.834 279 D CB 0.073 40.892 40.800 0.031 0.000 0.956 279 D HN 0.084 nan 8.370 nan 0.000 0.448 280 K N 0.203 120.404 120.400 -0.332 0.000 2.032 280 K HA -0.111 4.211 4.320 0.002 0.000 0.209 280 K C 2.333 178.777 176.600 -0.261 0.000 1.048 280 K CA 0.658 56.777 56.287 -0.279 0.000 0.927 280 K CB -0.996 31.325 32.500 -0.299 0.000 0.712 280 K HN 0.188 nan 8.250 nan 0.000 0.441 281 V N 2.089 121.824 119.914 -0.298 0.000 2.287 281 V HA -0.221 3.901 4.120 0.002 0.000 0.248 281 V C 2.386 178.242 176.094 -0.396 0.000 1.053 281 V CA 1.541 63.651 62.300 -0.317 0.000 1.027 281 V CB -0.442 31.143 31.823 -0.395 0.000 0.646 281 V HN 0.252 nan 8.190 nan 0.000 0.447 282 L N -0.679 120.267 121.223 -0.462 0.000 2.549 282 L HA -0.133 4.209 4.340 0.002 0.000 0.230 282 L C 2.121 178.825 176.870 -0.277 0.000 1.162 282 L CA 1.247 55.831 54.840 -0.427 0.000 0.834 282 L CB -0.442 41.309 42.059 -0.512 0.000 0.947 282 L HN 0.352 nan 8.230 nan 0.000 0.452 283 K N -0.923 119.339 120.400 -0.231 0.000 2.355 283 K HA 0.055 4.377 4.320 0.002 0.000 0.198 283 K C -0.199 176.319 176.600 -0.138 0.000 1.039 283 K CA 0.019 56.219 56.287 -0.146 0.000 1.075 283 K CB 0.533 32.968 32.500 -0.108 0.000 0.870 283 K HN 0.025 nan 8.250 nan 0.000 0.540 284 D N 0.407 120.700 120.400 -0.179 0.000 2.402 284 D HA 0.088 4.729 4.640 0.002 0.000 0.252 284 D C -0.122 176.065 176.300 -0.188 0.000 1.294 284 D CA -0.322 53.592 54.000 -0.144 0.000 0.948 284 D CB 1.225 41.958 40.800 -0.111 0.000 1.202 284 D HN -0.186 nan 8.370 nan 0.000 0.561 285 D N 2.200 122.499 120.400 -0.168 0.000 2.191 285 D HA -0.245 4.396 4.640 0.002 0.000 0.190 285 D C 1.232 177.448 176.300 -0.140 0.000 1.007 285 D CA 1.420 55.301 54.000 -0.198 0.000 0.865 285 D CB -0.057 40.762 40.800 0.032 0.000 0.929 285 D HN 0.603 nan 8.370 nan 0.000 0.447 286 N N -0.356 118.308 118.700 -0.061 0.000 2.192 286 N HA -0.144 4.598 4.740 0.002 0.000 0.188 286 N C 1.773 177.248 175.510 -0.058 0.000 1.013 286 N CA 0.478 53.507 53.050 -0.035 0.000 0.863 286 N CB -0.027 38.444 38.487 -0.026 0.000 0.990 286 N HN 0.192 nan 8.380 nan 0.000 0.430 287 L N 0.039 121.208 121.223 -0.090 0.000 2.049 287 L HA -0.058 4.283 4.340 0.002 0.000 0.203 287 L C 2.227 179.075 176.870 -0.038 0.000 1.074 287 L CA 0.429 55.241 54.840 -0.045 0.000 0.749 287 L CB -0.393 41.628 42.059 -0.064 0.000 0.907 287 L HN 0.187 nan 8.230 nan 0.000 0.439 288 L N 0.782 121.835 121.223 -0.282 0.000 2.081 288 L HA -0.198 4.143 4.340 0.002 0.000 0.212 288 L C 2.550 179.254 176.870 -0.276 0.000 1.080 288 L CA 2.002 56.530 54.840 -0.520 0.000 0.754 288 L CB -0.797 40.621 42.059 -1.068 0.000 0.893 288 L HN 0.195 nan 8.230 nan 0.000 0.433 289 A N -1.074 121.653 122.820 -0.155 0.000 2.131 289 A HA -0.147 4.174 4.320 0.002 0.000 0.220 289 A C 2.174 179.862 177.584 0.173 0.000 1.158 289 A CA 1.591 53.763 52.037 0.224 0.000 0.665 289 A CB -0.819 18.327 19.000 0.243 0.000 0.795 289 A HN 0.530 nan 8.150 nan 0.000 0.460 290 L N -2.114 119.175 121.223 0.111 0.000 2.478 290 L HA 0.017 4.358 4.340 0.002 0.000 0.223 290 L C 1.379 178.229 176.870 -0.033 0.000 1.140 290 L CA 0.314 55.119 54.840 -0.059 0.000 0.842 290 L CB -0.207 41.687 42.059 -0.275 0.000 0.953 290 L HN 0.367 nan 8.230 nan 0.000 0.452 291 F N -0.848 119.105 119.950 0.005 0.000 2.776 291 F HA 0.059 4.588 4.527 0.003 0.000 0.300 291 F C 0.619 176.485 175.800 0.109 0.000 1.116 291 F CA -0.399 57.639 58.000 0.064 0.000 1.375 291 F CB -0.215 38.809 39.000 0.041 0.000 1.109 291 F HN 0.005 nan 8.300 nan 0.000 0.585 292 D N 1.225 121.788 120.400 0.272 0.000 2.699 292 D HA -0.203 4.438 4.640 0.002 0.000 0.239 292 D C -0.150 176.283 176.300 0.222 0.000 1.136 292 D CA 0.602 54.730 54.000 0.212 0.000 0.668 292 D CB -1.290 39.598 40.800 0.147 0.000 1.060 292 D HN 0.213 nan 8.370 nan 0.000 0.429 293 I N 0.238 120.972 120.570 0.273 0.000 2.437 293 I HA 0.252 4.423 4.170 0.002 0.000 0.298 293 I C -1.855 174.284 176.117 0.038 0.000 0.984 293 I CA -2.101 59.265 61.300 0.111 0.000 1.214 293 I CB 1.350 39.398 38.000 0.081 0.000 1.365 293 I HN -0.297 nan 8.210 nan 0.000 0.469 294 P HA -0.023 nan 4.420 nan 0.000 0.260 294 P C 0.348 177.429 177.300 -0.364 0.000 1.185 294 P CA 0.119 63.095 63.100 -0.206 0.000 0.763 294 P CB 0.433 32.023 31.700 -0.183 0.000 0.776 295 K N 3.718 123.743 120.400 -0.625 0.000 2.228 295 K HA -0.210 4.111 4.320 0.002 0.000 0.205 295 K C 1.547 177.774 176.600 -0.621 0.000 1.045 295 K CA 1.157 56.731 56.287 -1.187 0.000 0.931 295 K CB -0.401 31.469 32.500 -1.050 0.000 0.727 295 K HN 0.309 nan 8.250 nan 0.000 0.458 296 I N 0.743 121.088 120.570 -0.375 0.000 2.756 296 I HA -0.153 4.018 4.170 0.002 0.000 0.262 296 I C 1.233 177.226 176.117 -0.208 0.000 1.225 296 I CA 1.182 62.308 61.300 -0.290 0.000 1.472 296 I CB 0.148 37.890 38.000 -0.430 0.000 1.094 296 I HN 0.202 nan 8.210 nan 0.000 0.454 297 L N -1.980 119.135 121.223 -0.180 0.000 2.463 297 L HA -0.022 4.319 4.340 0.002 0.000 0.219 297 L C 1.971 178.894 176.870 0.088 0.000 1.088 297 L CA -0.069 54.720 54.840 -0.086 0.000 0.849 297 L CB -0.566 41.368 42.059 -0.209 0.000 1.012 297 L HN 0.260 nan 8.230 nan 0.000 0.468 298 W N 1.273 122.476 121.300 -0.161 0.000 2.290 298 W HA -0.174 4.486 4.660 0.001 0.000 0.323 298 W C -0.259 176.198 176.519 -0.103 0.000 1.260 298 W CA 1.241 58.507 57.345 -0.132 0.000 1.266 298 W CB -2.455 26.940 29.460 -0.108 0.000 1.149 298 W HN 0.129 nan 8.180 nan 0.000 0.482 299 P HA -0.167 nan 4.420 nan 0.000 0.217 299 P C 1.692 179.011 177.300 0.032 0.000 1.148 299 P CA 2.142 65.282 63.100 0.067 0.000 0.828 299 P CB -0.115 31.607 31.700 0.037 0.000 0.783 300 R N -1.126 119.385 120.500 0.018 0.000 2.119 300 R HA 0.092 4.433 4.340 0.002 0.000 0.222 300 R C 2.313 178.609 176.300 -0.006 0.000 1.088 300 R CA 0.707 56.807 56.100 -0.001 0.000 0.984 300 R CB -1.016 29.272 30.300 -0.020 0.000 0.884 300 R HN 0.298 nan 8.270 nan 0.000 0.447 301 L N 0.327 121.542 121.223 -0.014 0.000 2.017 301 L HA -0.178 4.163 4.340 0.002 0.000 0.208 301 L C 2.569 179.452 176.870 0.022 0.000 1.073 301 L CA 1.514 56.336 54.840 -0.029 0.000 0.745 301 L CB -0.264 41.735 42.059 -0.100 0.000 0.894 301 L HN 0.121 nan 8.230 nan 0.000 0.432 302 R N -0.428 120.074 120.500 0.003 0.000 2.096 302 R HA -0.145 4.196 4.340 0.002 0.000 0.235 302 R C 2.254 178.602 176.300 0.080 0.000 1.127 302 R CA 1.158 57.283 56.100 0.042 0.000 0.968 302 R CB -0.265 30.038 30.300 0.006 0.000 0.861 302 R HN 0.300 nan 8.270 nan 0.000 0.440 303 L N -0.401 120.848 121.223 0.044 0.000 2.027 303 L HA -0.186 4.155 4.340 0.002 0.000 0.206 303 L C 2.571 179.458 176.870 0.028 0.000 1.074 303 L CA 1.206 56.061 54.840 0.024 0.000 0.745 303 L CB -0.529 41.538 42.059 0.015 0.000 0.898 303 L HN 0.237 nan 8.230 nan 0.000 0.433 304 S N -0.388 115.351 115.700 0.065 0.000 2.368 304 S HA -0.302 4.169 4.470 0.002 0.000 0.226 304 S C 1.828 176.533 174.600 0.175 0.000 1.044 304 S CA 1.835 60.107 58.200 0.120 0.000 1.062 304 S CB -0.536 62.752 63.200 0.146 0.000 0.931 304 S HN 0.604 nan 8.310 nan 0.000 0.440 305 W N 1.491 122.746 121.300 -0.075 0.000 2.342 305 W HA -0.180 4.481 4.660 0.002 0.000 0.297 305 W C 2.218 178.515 176.519 -0.370 0.000 1.213 305 W CA 1.587 58.713 57.345 -0.366 0.000 1.251 305 W CB -0.385 28.891 29.460 -0.306 0.000 1.136 305 W HN 0.498 nan 8.180 nan 0.000 0.526 306 Q N 0.519 120.162 119.800 -0.263 0.000 2.245 306 Q HA -0.162 4.180 4.340 0.002 0.000 0.201 306 Q C 2.331 178.140 176.000 -0.318 0.000 0.955 306 Q CA 1.586 57.167 55.803 -0.371 0.000 0.870 306 Q CB -0.003 28.633 28.738 -0.171 0.000 0.945 306 Q HN 0.431 nan 8.270 nan 0.000 0.461 307 R N -1.497 118.866 120.500 -0.228 0.000 2.250 307 R HA 0.204 4.545 4.340 0.002 0.000 0.194 307 R C 1.047 177.145 176.300 -0.336 0.000 0.927 307 R CA -0.172 55.813 56.100 -0.191 0.000 1.052 307 R CB 0.251 30.498 30.300 -0.087 0.000 1.055 307 R HN -0.071 nan 8.270 nan 0.000 0.537 308 R N 1.364 121.622 120.500 -0.403 0.000 2.515 308 R HA 0.162 4.504 4.340 0.002 0.000 0.294 308 R C 1.101 177.207 176.300 -0.324 0.000 1.021 308 R CA -0.148 55.526 56.100 -0.711 0.000 1.081 308 R CB 0.235 30.381 30.300 -0.256 0.000 1.263 308 R HN 0.080 nan 8.270 nan 0.000 0.557 309 R N 1.009 121.179 120.500 -0.551 0.000 2.154 309 R HA -0.152 4.189 4.340 0.002 0.000 0.248 309 R C 0.767 176.800 176.300 -0.445 0.000 1.155 309 R CA 1.754 57.337 56.100 -0.862 0.000 0.979 309 R CB -0.240 29.327 30.300 -1.222 0.000 0.869 309 R HN 0.305 nan 8.270 nan 0.000 0.452 310 H N -1.615 117.551 119.070 0.160 0.000 2.592 310 H HA 0.183 4.740 4.556 0.002 0.000 0.279 310 H C 0.424 176.054 175.328 0.502 0.000 1.089 310 H CA 0.128 56.373 56.048 0.329 0.000 1.150 310 H CB 0.222 30.136 29.762 0.253 0.000 1.575 310 H HN 0.555 nan 8.280 nan 0.000 0.547 311 H N -0.307 118.966 119.070 0.339 0.000 2.539 311 H HA 0.103 4.660 4.556 0.002 0.000 0.269 311 H C 0.999 176.494 175.328 0.278 0.000 0.980 311 H CA -0.332 55.884 56.048 0.281 0.000 1.152 311 H CB 0.828 30.676 29.762 0.143 0.000 1.407 311 H HN 0.141 nan 8.280 nan 0.000 0.564 312 M N 1.629 121.505 119.600 0.461 0.000 2.268 312 M HA -0.030 4.451 4.480 0.002 0.000 0.349 312 M C -0.048 176.370 176.300 0.197 0.000 1.485 312 M CA -0.046 55.427 55.300 0.288 0.000 1.094 312 M CB 0.510 33.309 32.600 0.331 0.000 1.843 312 M HN 0.059 nan 8.290 nan 0.000 0.460 313 I N 3.183 123.808 120.570 0.091 0.000 2.429 313 I HA 0.109 4.280 4.170 0.002 0.000 0.247 313 I C 1.113 177.239 176.117 0.014 0.000 1.099 313 I CA 1.011 62.249 61.300 -0.105 0.000 1.422 313 I CB 0.131 37.862 38.000 -0.448 0.000 1.112 313 I HN 0.783 nan 8.210 nan 0.000 0.430 314 T N -1.123 113.513 114.554 0.137 0.000 2.885 314 T HA 0.704 5.055 4.350 0.002 0.000 0.322 314 T C -0.801 174.088 174.700 0.316 0.000 1.387 314 T CA -0.256 61.986 62.100 0.236 0.000 1.041 314 T CB 1.283 70.334 68.868 0.305 0.000 1.287 314 T HN 0.271 nan 8.240 nan 0.000 0.491 315 G N 1.725 110.752 108.800 0.380 0.000 2.708 315 G HA2 0.732 4.694 3.960 0.002 0.000 0.289 315 G HA3 0.732 4.694 3.960 0.002 0.000 0.289 315 G C -1.845 173.289 174.900 0.390 0.000 1.416 315 G CA -0.695 44.655 45.100 0.416 0.000 0.829 315 G HN 0.724 nan 8.290 nan 0.000 0.480 316 R N 0.186 120.858 120.500 0.286 0.000 2.575 316 R HA 0.591 4.933 4.340 0.002 0.000 0.293 316 R C -0.877 175.394 176.300 -0.049 0.000 0.983 316 R CA -0.704 55.385 56.100 -0.019 0.000 0.887 316 R CB 1.803 31.993 30.300 -0.184 0.000 1.184 316 R HN 0.510 nan 8.270 nan 0.000 0.445 317 M N 2.586 122.022 119.600 -0.274 0.000 2.404 317 M HA 0.319 4.800 4.480 0.002 0.000 0.338 317 M C -1.099 174.914 176.300 -0.478 0.000 1.150 317 M CA -0.657 54.359 55.300 -0.474 0.000 1.016 317 M CB 1.923 34.087 32.600 -0.727 0.000 1.672 317 M HN 0.382 nan 8.290 nan 0.000 0.448 318 D N 3.090 123.179 120.400 -0.519 0.000 2.308 318 D HA 0.550 5.191 4.640 0.002 0.000 0.242 318 D C -1.159 174.827 176.300 -0.524 0.000 1.059 318 D CA 0.150 53.973 54.000 -0.296 0.000 0.830 318 D CB 1.320 42.106 40.800 -0.024 0.000 1.161 318 D HN 0.226 nan 8.370 nan 0.000 0.494 319 F N 0.130 119.968 119.950 -0.188 0.000 2.631 319 F HA 0.421 4.949 4.527 0.002 0.000 0.328 319 F C 0.069 175.650 175.800 -0.365 0.000 1.067 319 F CA -1.155 56.634 58.000 -0.353 0.000 0.969 319 F CB 1.479 40.328 39.000 -0.251 0.000 1.332 319 F HN 0.209 nan 8.300 nan 0.000 0.490 320 C N 3.744 122.922 119.300 -0.204 0.000 2.301 320 C HA 0.784 5.245 4.460 0.002 0.000 0.323 320 C C -0.701 174.356 174.990 0.111 0.000 1.265 320 C CA -0.588 58.418 59.018 -0.019 0.000 1.503 320 C CB -0.465 27.321 27.740 0.077 0.000 2.195 320 C HN 0.828 nan 8.230 nan 0.000 0.477 321 M N 6.894 126.558 119.600 0.105 0.000 2.326 321 M HA 0.614 5.095 4.480 0.002 0.000 0.306 321 M C -1.526 174.825 176.300 0.085 0.000 1.054 321 M CA 0.149 55.496 55.300 0.079 0.000 0.922 321 M CB 1.598 34.192 32.600 -0.010 0.000 1.632 321 M HN 0.994 nan 8.290 nan 0.000 0.436 322 D N 1.733 122.192 120.400 0.100 0.000 2.871 322 D HA -0.002 4.640 4.640 0.002 0.000 0.330 322 D C -0.116 176.230 176.300 0.077 0.000 1.364 322 D CA -0.327 53.715 54.000 0.071 0.000 0.759 322 D CB 0.049 40.885 40.800 0.060 0.000 1.325 322 D HN 0.690 nan 8.370 nan 0.000 0.452 323 E N -0.220 120.009 120.200 0.050 0.000 2.333 323 E HA -0.219 4.132 4.350 0.002 0.000 0.200 323 E C 1.413 178.052 176.600 0.066 0.000 1.010 323 E CA 0.835 57.263 56.400 0.047 0.000 0.841 323 E CB -0.243 29.471 29.700 0.025 0.000 0.757 323 E HN 0.324 nan 8.360 nan 0.000 0.508 324 R N 0.781 121.328 120.500 0.077 0.000 2.189 324 R HA 0.087 4.428 4.340 0.002 0.000 0.218 324 R C 0.950 177.424 176.300 0.290 0.000 1.074 324 R CA 0.720 56.887 56.100 0.111 0.000 0.991 324 R CB 0.219 30.500 30.300 -0.032 0.000 0.883 324 R HN 0.330 nan 8.270 nan 0.000 0.457 325 G N 0.066 109.030 108.800 0.274 0.000 2.270 325 G HA2 -0.017 3.945 3.960 0.002 0.000 0.268 325 G HA3 -0.017 3.945 3.960 0.002 0.000 0.268 325 G C -2.179 172.862 174.900 0.235 0.000 1.312 325 G CA -0.870 44.385 45.100 0.257 0.000 1.050 325 G HN 0.046 nan 8.290 nan 0.000 0.474 326 L N 0.348 121.677 121.223 0.177 0.000 2.372 326 L HA 0.855 5.196 4.340 0.002 0.000 0.274 326 L C -0.598 176.306 176.870 0.056 0.000 0.988 326 L CA -0.846 54.056 54.840 0.104 0.000 0.833 326 L CB 1.475 43.569 42.059 0.057 0.000 1.236 326 L HN 0.595 nan 8.230 nan 0.000 0.410 327 K N 3.183 123.510 120.400 -0.122 0.000 2.295 327 K HA 0.686 5.007 4.320 0.002 0.000 0.239 327 K C -1.434 175.061 176.600 -0.176 0.000 0.991 327 K CA -0.753 55.347 56.287 -0.311 0.000 0.845 327 K CB 2.567 34.504 32.500 -0.938 0.000 1.197 327 K HN 0.333 nan 8.250 nan 0.000 0.441 328 V N 2.737 122.513 119.914 -0.231 0.000 2.487 328 V HA 0.268 4.389 4.120 0.002 0.000 0.298 328 V C -0.254 175.686 176.094 -0.257 0.000 1.028 328 V CA -0.306 61.776 62.300 -0.363 0.000 0.860 328 V CB 1.027 32.680 31.823 -0.283 0.000 0.991 328 V HN 0.645 nan 8.190 nan 0.000 0.427 329 Y N 4.351 124.523 120.300 -0.213 0.000 2.201 329 Y HA 0.266 4.817 4.550 0.002 0.000 0.292 329 Y C 1.237 177.076 175.900 -0.103 0.000 1.119 329 Y CA 0.859 58.881 58.100 -0.131 0.000 1.127 329 Y CB 0.143 38.536 38.460 -0.112 0.000 1.019 329 Y HN 0.815 nan 8.280 nan 0.000 0.514 330 E N -2.619 117.603 120.200 0.037 0.000 2.456 330 E HA 0.320 4.672 4.350 0.002 0.000 0.278 330 E C -2.030 174.556 176.600 -0.024 0.000 1.034 330 E CA -1.053 55.371 56.400 0.041 0.000 0.846 330 E CB 1.747 31.462 29.700 0.024 0.000 1.460 330 E HN -0.116 nan 8.360 nan 0.000 0.463 331 Y N 1.745 121.947 120.300 -0.164 0.000 2.344 331 Y HA 0.373 4.924 4.550 0.002 0.000 0.328 331 Y C -1.456 174.364 175.900 -0.133 0.000 1.067 331 Y CA -1.983 55.946 58.100 -0.286 0.000 1.247 331 Y CB 0.912 38.951 38.460 -0.702 0.000 1.113 331 Y HN 0.596 nan 8.280 nan 0.000 0.465 332 N N 5.246 124.029 118.700 0.138 0.000 2.549 332 N HA 0.196 4.937 4.740 0.002 0.000 0.267 332 N C 0.702 176.185 175.510 -0.045 0.000 1.182 332 N CA 0.574 53.636 53.050 0.020 0.000 1.019 332 N CB 1.402 39.914 38.487 0.042 0.000 1.380 332 N HN 0.737 nan 8.380 nan 0.000 0.505 333 A N 1.546 124.196 122.820 -0.283 0.000 1.911 333 A HA -0.089 4.232 4.320 0.002 0.000 0.212 333 A C 1.764 179.277 177.584 -0.119 0.000 1.189 333 A CA 0.622 52.453 52.037 -0.344 0.000 0.639 333 A CB -0.056 18.591 19.000 -0.589 0.000 0.839 333 A HN 0.429 nan 8.150 nan 0.000 0.449 334 D N 0.414 120.765 120.400 -0.081 0.000 2.120 334 D HA -0.075 4.567 4.640 0.002 0.000 0.216 334 D C 0.596 176.921 176.300 0.042 0.000 0.999 334 D CA 1.782 55.790 54.000 0.013 0.000 0.903 334 D CB -0.168 40.659 40.800 0.044 0.000 1.104 334 D HN 0.212 nan 8.370 nan 0.000 0.466 335 S N -0.837 114.876 115.700 0.022 0.000 2.640 335 S HA 0.689 5.160 4.470 0.002 0.000 0.320 335 S C -1.037 173.592 174.600 0.049 0.000 1.097 335 S CA -0.387 57.829 58.200 0.026 0.000 1.092 335 S CB 0.625 63.792 63.200 -0.054 0.000 0.988 335 S HN 0.483 nan 8.310 nan 0.000 0.470 336 A N 3.388 126.294 122.820 0.144 0.000 2.413 336 A HA 0.921 5.243 4.320 0.002 0.000 0.307 336 A C -0.015 177.710 177.584 0.236 0.000 1.087 336 A CA -0.608 51.531 52.037 0.170 0.000 0.750 336 A CB 1.664 20.807 19.000 0.238 0.000 1.296 336 A HN 1.023 nan 8.150 nan 0.000 0.423 337 S N -1.233 114.542 115.700 0.126 0.000 2.900 337 S HA 0.690 5.161 4.470 0.002 0.000 0.320 337 S C 0.335 175.173 174.600 0.396 0.000 1.130 337 S CA 0.058 58.294 58.200 0.060 0.000 0.863 337 S CB 1.019 63.857 63.200 -0.602 0.000 1.295 337 S HN 1.967 nan 8.310 nan 0.000 0.596 338 C N 0.119 119.629 119.300 0.350 0.000 5.829 338 C HA -0.097 4.364 4.460 0.002 0.000 0.205 338 C C 1.579 176.747 174.990 0.296 0.000 1.089 338 C CA 0.590 59.786 59.018 0.297 0.000 1.078 338 C CB -2.877 24.997 27.740 0.223 0.000 2.133 338 C HN 0.999 nan 8.230 nan 0.000 0.664 339 H N -0.225 118.883 119.070 0.063 0.000 2.389 339 H HA -0.116 4.441 4.556 0.002 0.000 0.299 339 H C 1.954 176.796 175.328 -0.811 0.000 1.081 339 H CA 1.780 57.558 56.048 -0.451 0.000 1.345 339 H CB -0.111 29.393 29.762 -0.429 0.000 1.393 339 H HN 0.601 nan 8.280 nan 0.000 0.520 340 T N 1.043 115.236 114.554 -0.603 0.000 2.708 340 T HA -0.127 4.225 4.350 0.002 0.000 0.266 340 T C 1.885 176.376 174.700 -0.347 0.000 1.037 340 T CA 1.425 63.131 62.100 -0.657 0.000 1.146 340 T CB -0.140 68.668 68.868 -0.099 0.000 0.865 340 T HN 0.309 nan 8.240 nan 0.000 0.435 341 E N 1.238 121.351 120.200 -0.145 0.000 2.023 341 E HA -0.056 4.296 4.350 0.002 0.000 0.196 341 E C 2.378 178.915 176.600 -0.106 0.000 1.003 341 E CA 1.461 57.791 56.400 -0.117 0.000 0.809 341 E CB -0.490 29.233 29.700 0.039 0.000 0.755 341 E HN 0.479 nan 8.360 nan 0.000 0.449 342 A N -0.180 122.613 122.820 -0.044 0.000 1.929 342 A HA 0.058 4.379 4.320 0.002 0.000 0.216 342 A C 2.219 179.781 177.584 -0.037 0.000 1.176 342 A CA 1.479 53.512 52.037 -0.006 0.000 0.628 342 A CB -0.571 18.525 19.000 0.161 0.000 0.816 342 A HN 0.320 nan 8.150 nan 0.000 0.444 343 G N -1.887 106.854 108.800 -0.098 0.000 3.189 343 G HA2 0.354 4.316 3.960 0.002 0.000 0.225 343 G HA3 0.354 4.316 3.960 0.002 0.000 0.225 343 G C 0.849 175.792 174.900 0.072 0.000 1.159 343 G CA 0.903 45.998 45.100 -0.008 0.000 0.763 343 G HN 0.448 nan 8.290 nan 0.000 0.549 344 L N -1.056 120.171 121.223 0.006 0.000 2.598 344 L HA 0.449 4.790 4.340 0.002 0.000 0.205 344 L C 1.873 178.734 176.870 -0.015 0.000 1.054 344 L CA 0.535 55.403 54.840 0.047 0.000 0.934 344 L CB -0.314 41.810 42.059 0.109 0.000 1.704 344 L HN -0.061 nan 8.230 nan 0.000 0.491 345 I N 0.678 121.168 120.570 -0.134 0.000 2.286 345 I HA -0.136 4.035 4.170 0.002 0.000 0.245 345 I C 2.461 178.639 176.117 0.102 0.000 1.104 345 I CA 1.421 62.646 61.300 -0.125 0.000 1.397 345 I CB -1.114 36.613 38.000 -0.454 0.000 1.072 345 I HN 0.254 nan 8.210 nan 0.000 0.417 346 L N 0.130 121.371 121.223 0.030 0.000 2.362 346 L HA -0.144 4.198 4.340 0.002 0.000 0.219 346 L C 2.534 179.520 176.870 0.194 0.000 1.134 346 L CA 0.723 55.606 54.840 0.071 0.000 0.807 346 L CB -0.338 41.674 42.059 -0.079 0.000 0.927 346 L HN 0.234 nan 8.230 nan 0.000 0.447 347 E N 0.245 120.535 120.200 0.149 0.000 2.016 347 E HA -0.216 4.135 4.350 0.002 0.000 0.190 347 E C 2.166 178.890 176.600 0.207 0.000 0.985 347 E CA 0.850 57.342 56.400 0.154 0.000 0.802 347 E CB -0.111 29.656 29.700 0.111 0.000 0.762 347 E HN 0.165 nan 8.360 nan 0.000 0.448 348 R N 0.416 121.050 120.500 0.224 0.000 2.133 348 R HA -0.198 4.144 4.340 0.002 0.000 0.247 348 R C 1.975 178.515 176.300 0.401 0.000 1.151 348 R CA 1.888 58.163 56.100 0.291 0.000 0.971 348 R CB -1.030 29.455 30.300 0.308 0.000 0.866 348 R HN 0.285 nan 8.270 nan 0.000 0.447 349 W N 0.171 121.599 121.300 0.214 0.000 2.329 349 W HA -0.181 4.480 4.660 0.002 0.000 0.324 349 W C 2.137 178.701 176.519 0.075 0.000 1.222 349 W CA 2.714 60.096 57.345 0.061 0.000 1.270 349 W CB -0.879 28.511 29.460 -0.118 0.000 1.167 349 W HN 0.171 nan 8.180 nan 0.000 0.467 350 A N 0.071 123.092 122.820 0.334 0.000 1.883 350 A HA -0.314 4.007 4.320 0.002 0.000 0.217 350 A C 1.985 179.570 177.584 0.002 0.000 1.186 350 A CA 2.099 54.197 52.037 0.103 0.000 0.624 350 A CB -1.284 17.836 19.000 0.199 0.000 0.822 350 A HN 0.553 nan 8.150 nan 0.000 0.444 351 E N -1.289 118.951 120.200 0.067 0.000 2.209 351 E HA -0.276 4.075 4.350 0.002 0.000 0.196 351 E C 1.993 178.568 176.600 -0.040 0.000 0.993 351 E CA 1.529 57.953 56.400 0.039 0.000 0.819 351 E CB -0.005 29.744 29.700 0.082 0.000 0.745 351 E HN 0.651 nan 8.360 nan 0.000 0.477 352 Q N -1.747 117.992 119.800 -0.101 0.000 2.396 352 Q HA 0.098 4.440 4.340 0.002 0.000 0.209 352 Q C 1.033 176.718 176.000 -0.525 0.000 0.906 352 Q CA 0.975 56.624 55.803 -0.257 0.000 0.927 352 Q CB 1.166 29.792 28.738 -0.188 0.000 1.069 352 Q HN 0.245 nan 8.270 nan 0.000 0.523 353 G N -1.722 106.741 108.800 -0.563 0.000 4.162 353 G HA2 0.020 3.981 3.960 0.002 0.000 0.252 353 G HA3 0.020 3.981 3.960 0.002 0.000 0.252 353 G C -1.089 173.552 174.900 -0.432 0.000 1.064 353 G CA -0.300 44.441 45.100 -0.599 0.000 0.850 353 G HN 0.185 nan 8.290 nan 0.000 0.454 354 Y N 1.542 121.557 120.300 -0.475 0.000 2.402 354 Y HA 0.579 5.131 4.550 0.002 0.000 0.332 354 Y C 0.249 176.044 175.900 -0.175 0.000 0.960 354 Y CA -0.776 57.123 58.100 -0.335 0.000 1.228 354 Y CB 1.379 39.658 38.460 -0.302 0.000 1.120 354 Y HN -0.101 nan 8.280 nan 0.000 0.491 355 K N 3.957 124.057 120.400 -0.500 0.000 2.699 355 K HA 0.339 4.661 4.320 0.002 0.000 0.210 355 K C 0.398 176.717 176.600 -0.468 0.000 1.076 355 K CA -0.104 55.979 56.287 -0.341 0.000 1.109 355 K CB 0.724 33.087 32.500 -0.228 0.000 0.862 355 K HN 0.717 nan 8.250 nan 0.000 0.470 356 G N -0.433 107.773 108.800 -0.989 0.000 2.568 356 G HA2 0.094 4.055 3.960 0.002 0.000 0.293 356 G HA3 0.094 4.055 3.960 0.002 0.000 0.293 356 G C 0.202 175.080 174.900 -0.037 0.000 1.347 356 G CA -0.672 44.007 45.100 -0.702 0.000 1.039 356 G HN 0.251 nan 8.290 nan 0.000 0.523 357 N N -0.789 117.996 118.700 0.141 0.000 2.368 357 N HA 0.089 4.830 4.740 0.002 0.000 0.176 357 N C 1.591 177.310 175.510 0.348 0.000 1.021 357 N CA 0.216 53.393 53.050 0.211 0.000 0.888 357 N CB 0.183 38.757 38.487 0.146 0.000 0.995 357 N HN 0.532 nan 8.380 nan 0.000 0.437 358 G N 0.628 109.700 108.800 0.452 0.000 2.647 358 G HA2 0.307 4.268 3.960 0.002 0.000 0.271 358 G HA3 0.307 4.268 3.960 0.002 0.000 0.271 358 G C -0.362 174.737 174.900 0.330 0.000 1.300 358 G CA -0.111 45.195 45.100 0.344 0.000 0.997 358 G HN 0.290 nan 8.290 nan 0.000 0.533 359 F N -2.984 116.971 119.950 0.009 0.000 2.711 359 F HA 0.564 5.092 4.527 0.002 0.000 0.313 359 F C -0.815 174.958 175.800 -0.045 0.000 1.141 359 F CA -1.727 56.260 58.000 -0.022 0.000 0.941 359 F CB 1.394 40.415 39.000 0.035 0.000 1.349 359 F HN 0.422 nan 8.300 nan 0.000 0.464 360 N N 3.029 121.783 118.700 0.089 0.000 2.411 360 N HA 0.348 5.089 4.740 0.002 0.000 0.259 360 N C -1.725 173.879 175.510 0.156 0.000 1.103 360 N CA -2.671 50.386 53.050 0.012 0.000 0.954 360 N CB 1.079 39.607 38.487 0.068 0.000 1.085 360 N HN 0.448 nan 8.380 nan 0.000 0.485 361 P HA -0.043 nan 4.420 nan 0.000 0.236 361 P C -0.211 177.243 177.300 0.256 0.000 1.172 361 P CA 0.705 63.920 63.100 0.191 0.000 0.759 361 P CB 0.244 31.983 31.700 0.065 0.000 0.843 362 A N -0.023 122.899 122.820 0.169 0.000 2.594 362 A HA 0.155 4.477 4.320 0.002 0.000 0.292 362 A C 1.605 179.247 177.584 0.096 0.000 1.026 362 A CA -0.346 51.765 52.037 0.124 0.000 0.983 362 A CB -0.343 18.724 19.000 0.112 0.000 1.233 362 A HN 0.183 nan 8.150 nan 0.000 0.519 363 E N -0.787 119.497 120.200 0.140 0.000 2.347 363 E HA -0.041 4.311 4.350 0.002 0.000 0.196 363 E C 1.340 177.989 176.600 0.081 0.000 1.008 363 E CA 1.116 57.584 56.400 0.113 0.000 0.852 363 E CB -0.118 29.668 29.700 0.143 0.000 0.783 363 E HN 0.365 nan 8.360 nan 0.000 0.505 364 G N 1.134 109.980 108.800 0.077 0.000 2.796 364 G HA2 -0.059 3.902 3.960 0.002 0.000 0.210 364 G HA3 -0.059 3.902 3.960 0.002 0.000 0.210 364 G C 1.367 176.284 174.900 0.028 0.000 1.146 364 G CA 0.138 45.266 45.100 0.047 0.000 0.779 364 G HN 0.180 nan 8.290 nan 0.000 0.535 365 L N 1.111 122.345 121.223 0.018 0.000 2.095 365 L HA -0.261 4.081 4.340 0.002 0.000 0.229 365 L C 2.466 179.346 176.870 0.017 0.000 1.097 365 L CA 2.158 56.987 54.840 -0.018 0.000 0.813 365 L CB -0.422 41.574 42.059 -0.105 0.000 0.907 365 L HN 0.261 nan 8.230 nan 0.000 0.445 366 I N -0.775 119.819 120.570 0.041 0.000 2.394 366 I HA -0.265 3.906 4.170 0.002 0.000 0.251 366 I C 2.067 178.135 176.117 -0.083 0.000 1.136 366 I CA 1.727 62.986 61.300 -0.069 0.000 1.425 366 I CB -0.604 37.328 38.000 -0.112 0.000 1.079 366 I HN 0.441 nan 8.210 nan 0.000 0.425 367 N N -0.420 118.259 118.700 -0.036 0.000 2.376 367 N HA -0.135 4.606 4.740 0.002 0.000 0.177 367 N C 1.606 177.111 175.510 -0.009 0.000 1.024 367 N CA 0.457 53.491 53.050 -0.026 0.000 0.893 367 N CB 0.121 38.597 38.487 -0.018 0.000 0.980 367 N HN 0.272 nan 8.380 nan 0.000 0.439 368 E N 1.521 121.717 120.200 -0.007 0.000 2.077 368 E HA -0.064 4.288 4.350 0.002 0.000 0.193 368 E C 1.823 178.418 176.600 -0.007 0.000 0.989 368 E CA 0.957 57.353 56.400 -0.005 0.000 0.800 368 E CB -0.063 29.633 29.700 -0.005 0.000 0.746 368 E HN 0.273 nan 8.360 nan 0.000 0.452 369 L N -0.512 120.709 121.223 -0.004 0.000 2.072 369 L HA -0.044 4.297 4.340 0.002 0.000 0.205 369 L C 2.406 179.341 176.870 0.108 0.000 1.079 369 L CA 0.953 55.801 54.840 0.014 0.000 0.752 369 L CB -0.485 41.581 42.059 0.012 0.000 0.906 369 L HN 0.166 nan 8.230 nan 0.000 0.436 370 A N 0.315 123.176 122.820 0.068 0.000 2.019 370 A HA -0.108 4.213 4.320 0.002 0.000 0.219 370 A C 2.337 180.015 177.584 0.157 0.000 1.164 370 A CA 1.621 53.725 52.037 0.112 0.000 0.644 370 A CB -1.066 17.943 19.000 0.016 0.000 0.805 370 A HN 0.453 nan 8.150 nan 0.000 0.449 371 G N -0.365 108.492 108.800 0.094 0.000 2.434 371 G HA2 0.015 3.976 3.960 0.002 0.000 0.214 371 G HA3 0.015 3.976 3.960 0.002 0.000 0.214 371 G C 1.804 176.780 174.900 0.126 0.000 1.202 371 G CA 1.384 46.547 45.100 0.104 0.000 0.788 371 G HN 0.808 nan 8.290 nan 0.000 0.539 372 A N -0.007 122.822 122.820 0.015 0.000 1.948 372 A HA -0.122 4.199 4.320 0.002 0.000 0.220 372 A C 2.217 179.762 177.584 -0.065 0.000 1.177 372 A CA 1.615 53.613 52.037 -0.064 0.000 0.636 372 A CB -0.745 18.133 19.000 -0.204 0.000 0.815 372 A HN 0.581 nan 8.150 nan 0.000 0.449 373 W N -0.199 121.097 121.300 -0.006 0.000 2.436 373 W HA -0.027 4.634 4.660 0.002 0.000 0.284 373 W C 2.356 178.998 176.519 0.205 0.000 1.225 373 W CA 1.205 58.520 57.345 -0.050 0.000 1.271 373 W CB 0.061 29.401 29.460 -0.200 0.000 1.114 373 W HN 0.225 nan 8.180 nan 0.000 0.559 374 K N -0.689 119.960 120.400 0.415 0.000 2.057 374 K HA -0.167 4.154 4.320 0.002 0.000 0.207 374 K C 0.913 177.602 176.600 0.149 0.000 1.049 374 K CA 1.297 57.753 56.287 0.282 0.000 0.931 374 K CB -0.390 32.231 32.500 0.202 0.000 0.714 374 K HN 0.189 nan 8.250 nan 0.000 0.440 375 H N -0.046 119.093 119.070 0.116 0.000 2.555 375 H HA 0.071 4.629 4.556 0.002 0.000 0.283 375 H C 0.175 175.511 175.328 0.014 0.000 1.037 375 H CA -0.160 55.910 56.048 0.037 0.000 1.169 375 H CB 0.096 29.869 29.762 0.019 0.000 1.375 375 H HN 0.090 nan 8.280 nan 0.000 0.582 376 S N -0.490 115.305 115.700 0.158 0.000 2.687 376 S HA 0.387 4.858 4.470 0.002 0.000 0.283 376 S C 0.682 175.375 174.600 0.155 0.000 1.170 376 S CA -1.056 57.211 58.200 0.111 0.000 1.008 376 S CB 1.968 65.222 63.200 0.091 0.000 1.026 376 S HN 0.113 nan 8.310 nan 0.000 0.541 377 R N 0.829 121.382 120.500 0.087 0.000 2.978 377 R HA 0.491 4.832 4.340 0.002 0.000 0.298 377 R C 0.266 176.762 176.300 0.327 0.000 1.296 377 R CA 0.013 56.194 56.100 0.135 0.000 1.181 377 R CB -0.518 29.788 30.300 0.011 0.000 1.348 377 R HN 0.752 nan 8.270 nan 0.000 0.585 378 A N 0.765 123.871 122.820 0.476 0.000 2.401 378 A HA 0.435 4.757 4.320 0.002 0.000 0.259 378 A C 0.026 177.915 177.584 0.509 0.000 1.103 378 A CA -0.481 51.879 52.037 0.539 0.000 0.789 378 A CB 0.376 19.512 19.000 0.227 0.000 1.035 378 A HN 0.235 nan 8.150 nan 0.000 0.491 379 R N 2.259 123.006 120.500 0.412 0.000 2.784 379 R HA 0.246 4.588 4.340 0.002 0.000 0.266 379 R C -1.777 174.771 176.300 0.413 0.000 1.044 379 R CA -1.213 55.094 56.100 0.344 0.000 1.151 379 R CB -0.386 30.087 30.300 0.289 0.000 1.037 379 R HN 0.474 nan 8.270 nan 0.000 0.478 380 P HA -0.146 nan 4.420 nan 0.000 0.216 380 P C -0.322 177.144 177.300 0.278 0.000 1.150 380 P CA 1.199 64.429 63.100 0.217 0.000 0.837 380 P CB 0.176 31.945 31.700 0.114 0.000 0.786 381 F N -0.089 119.936 119.950 0.125 0.000 2.411 381 F HA 0.383 4.912 4.527 0.002 0.000 0.352 381 F C -0.612 175.180 175.800 -0.015 0.000 1.123 381 F CA -0.983 57.033 58.000 0.026 0.000 1.044 381 F CB 1.040 40.024 39.000 -0.028 0.000 1.135 381 F HN -0.442 nan 8.300 nan 0.000 0.461 382 V N 5.562 125.139 119.914 -0.561 0.000 2.409 382 V HA 0.263 4.384 4.120 0.002 0.000 0.291 382 V C -0.802 175.028 176.094 -0.440 0.000 1.020 382 V CA -0.825 61.262 62.300 -0.355 0.000 0.848 382 V CB 1.297 32.866 31.823 -0.425 0.000 0.990 382 V HN 0.628 nan 8.190 nan 0.000 0.430 383 H N 4.326 123.405 119.070 0.015 0.000 2.604 383 H HA 0.514 5.071 4.556 0.002 0.000 0.306 383 H C -0.122 175.239 175.328 0.055 0.000 1.075 383 H CA -0.202 55.883 56.048 0.063 0.000 1.357 383 H CB 0.953 30.802 29.762 0.146 0.000 1.426 383 H HN 0.536 nan 8.280 nan 0.000 0.470 384 I N 4.588 125.232 120.570 0.123 0.000 2.325 384 I HA 0.152 4.323 4.170 0.002 0.000 0.291 384 I C -0.058 176.137 176.117 0.130 0.000 1.019 384 I CA 0.045 61.446 61.300 0.169 0.000 1.302 384 I CB 0.595 38.688 38.000 0.154 0.000 1.401 384 I HN 0.483 nan 8.210 nan 0.000 0.485 385 M N 7.149 126.795 119.600 0.077 0.000 2.205 385 M HA 0.369 4.850 4.480 0.002 0.000 0.344 385 M C -0.746 175.552 176.300 -0.003 0.000 1.085 385 M CA -0.556 54.809 55.300 0.108 0.000 1.001 385 M CB 1.756 34.462 32.600 0.175 0.000 1.626 385 M HN 0.556 nan 8.290 nan 0.000 0.442 386 Q N 0.822 120.575 119.800 -0.079 0.000 2.416 386 Q HA 0.576 4.918 4.340 0.002 0.000 0.281 386 Q C -1.478 174.108 176.000 -0.690 0.000 1.067 386 Q CA -1.119 54.406 55.803 -0.462 0.000 0.809 386 Q CB 1.935 30.515 28.738 -0.264 0.000 1.418 386 Q HN 0.455 nan 8.270 nan 0.000 0.411 387 D N 0.753 120.388 120.400 -1.274 0.000 2.344 387 D HA 0.125 4.766 4.640 0.002 0.000 0.244 387 D C -0.731 175.265 176.300 -0.508 0.000 1.134 387 D CA -0.379 52.895 54.000 -1.210 0.000 0.930 387 D CB 0.979 40.867 40.800 -1.519 0.000 1.175 387 D HN 0.451 nan 8.370 nan 0.000 0.437 388 K N 2.257 122.480 120.400 -0.295 0.000 2.167 388 K HA 0.164 4.485 4.320 0.002 0.000 0.275 388 K C -0.936 175.562 176.600 -0.169 0.000 1.103 388 K CA -0.133 56.053 56.287 -0.169 0.000 0.963 388 K CB 0.210 32.660 32.500 -0.083 0.000 1.243 388 K HN 0.321 nan 8.250 nan 0.000 0.407 389 D N 1.430 121.717 120.400 -0.188 0.000 2.671 389 D HA 0.154 4.795 4.640 0.002 0.000 0.232 389 D C 0.283 176.499 176.300 -0.141 0.000 1.114 389 D CA -0.644 53.256 54.000 -0.166 0.000 0.858 389 D CB 1.649 42.321 40.800 -0.213 0.000 1.544 389 D HN 0.146 nan 8.370 nan 0.000 0.471 390 I N 1.550 122.057 120.570 -0.105 0.000 2.761 390 I HA 0.023 4.195 4.170 0.002 0.000 0.261 390 I C 1.645 177.692 176.117 -0.118 0.000 1.198 390 I CA 1.274 62.533 61.300 -0.068 0.000 1.482 390 I CB 0.019 38.004 38.000 -0.025 0.000 1.100 390 I HN 0.535 nan 8.210 nan 0.000 0.445 391 E N 0.240 120.309 120.200 -0.219 0.000 2.122 391 E HA -0.170 4.182 4.350 0.002 0.000 0.190 391 E C 1.880 178.030 176.600 -0.750 0.000 0.977 391 E CA 0.742 56.839 56.400 -0.505 0.000 0.820 391 E CB -0.050 29.487 29.700 -0.272 0.000 0.770 391 E HN 0.555 nan 8.360 nan 0.000 0.462 392 E N 0.257 120.222 120.200 -0.391 0.000 2.204 392 E HA -0.148 4.204 4.350 0.002 0.000 0.194 392 E C 1.774 178.259 176.600 -0.192 0.000 0.989 392 E CA 0.665 56.907 56.400 -0.264 0.000 0.824 392 E CB -0.031 29.517 29.700 -0.252 0.000 0.756 392 E HN 0.207 nan 8.360 nan 0.000 0.477 393 N N 0.271 118.853 118.700 -0.197 0.000 2.104 393 N HA -0.199 4.542 4.740 0.002 0.000 0.190 393 N C 1.644 177.172 175.510 0.031 0.000 1.024 393 N CA 1.548 54.559 53.050 -0.066 0.000 0.853 393 N CB -0.132 38.343 38.487 -0.020 0.000 1.008 393 N HN 0.396 nan 8.380 nan 0.000 0.424 394 Y N -2.771 117.585 120.300 0.094 0.000 2.476 394 Y HA 0.278 4.830 4.550 0.002 0.000 0.283 394 Y C 2.257 178.265 175.900 0.181 0.000 1.109 394 Y CA 0.515 58.692 58.100 0.129 0.000 1.246 394 Y CB -0.957 37.600 38.460 0.162 0.000 1.068 394 Y HN 0.097 nan 8.280 nan 0.000 0.552 395 H N 1.458 120.456 119.070 -0.120 0.000 2.353 395 H HA -0.040 4.517 4.556 0.002 0.000 0.300 395 H C 2.167 177.595 175.328 0.166 0.000 1.090 395 H CA 1.898 57.972 56.048 0.043 0.000 1.327 395 H CB -0.313 29.391 29.762 -0.096 0.000 1.383 395 H HN 0.404 nan 8.280 nan 0.000 0.508 396 A N -0.199 122.691 122.820 0.117 0.000 2.168 396 A HA -0.070 4.251 4.320 0.002 0.000 0.215 396 A C 2.032 179.609 177.584 -0.012 0.000 1.152 396 A CA 1.184 53.300 52.037 0.132 0.000 0.716 396 A CB -0.176 18.929 19.000 0.174 0.000 0.794 396 A HN 0.644 nan 8.150 nan 0.000 0.465 397 Q N -2.426 117.390 119.800 0.027 0.000 2.396 397 Q HA 0.148 4.489 4.340 0.002 0.000 0.209 397 Q C 1.475 177.445 176.000 -0.050 0.000 0.906 397 Q CA 0.351 56.140 55.803 -0.023 0.000 0.927 397 Q CB 0.017 28.788 28.738 0.056 0.000 1.069 397 Q HN 0.751 nan 8.270 nan 0.000 0.523 398 F N 0.593 120.460 119.950 -0.139 0.000 2.187 398 F HA -0.088 4.440 4.527 0.002 0.000 0.295 398 F C 1.994 177.601 175.800 -0.322 0.000 1.091 398 F CA 0.935 58.837 58.000 -0.163 0.000 1.308 398 F CB 0.176 39.127 39.000 -0.082 0.000 1.030 398 F HN 0.016 nan 8.300 nan 0.000 0.487 399 M N 0.900 120.252 119.600 -0.413 0.000 2.156 399 M HA -0.101 4.381 4.480 0.002 0.000 0.264 399 M C 2.197 178.036 176.300 -0.768 0.000 1.067 399 M CA 1.716 56.572 55.300 -0.740 0.000 1.131 399 M CB -0.871 30.996 32.600 -1.222 0.000 1.368 399 M HN 0.333 nan 8.290 nan 0.000 0.416 400 E N -0.777 119.053 120.200 -0.616 0.000 2.209 400 E HA -0.281 4.070 4.350 0.002 0.000 0.196 400 E C 1.968 178.045 176.600 -0.872 0.000 0.993 400 E CA 1.310 57.285 56.400 -0.709 0.000 0.819 400 E CB -0.090 29.288 29.700 -0.535 0.000 0.745 400 E HN 0.707 nan 8.360 nan 0.000 0.477 401 Q N -0.797 118.621 119.800 -0.636 0.000 2.212 401 Q HA -0.013 4.328 4.340 0.002 0.000 0.199 401 Q C 1.972 177.701 176.000 -0.452 0.000 0.950 401 Q CA 0.777 56.285 55.803 -0.492 0.000 0.863 401 Q CB 0.068 28.576 28.738 -0.382 0.000 0.944 401 Q HN 0.351 nan 8.270 nan 0.000 0.465 402 A N 0.390 122.867 122.820 -0.571 0.000 1.969 402 A HA -0.119 4.203 4.320 0.002 0.000 0.218 402 A C 1.901 179.246 177.584 -0.398 0.000 1.169 402 A CA 0.863 52.634 52.037 -0.444 0.000 0.635 402 A CB -0.407 18.330 19.000 -0.439 0.000 0.810 402 A HN 0.355 nan 8.150 nan 0.000 0.445 403 L N -1.733 119.108 121.223 -0.636 0.000 2.072 403 L HA -0.123 4.219 4.340 0.002 0.000 0.205 403 L C 2.452 179.245 176.870 -0.128 0.000 1.079 403 L CA 1.287 55.767 54.840 -0.600 0.000 0.752 403 L CB -0.682 40.818 42.059 -0.933 0.000 0.906 403 L HN 0.510 nan 8.230 nan 0.000 0.436 404 H N -1.001 117.916 119.070 -0.255 0.000 2.421 404 H HA -0.198 4.360 4.556 0.002 0.000 0.298 404 H C 2.037 177.289 175.328 -0.126 0.000 1.087 404 H CA 0.905 56.851 56.048 -0.170 0.000 1.330 404 H CB 0.267 29.924 29.762 -0.176 0.000 1.388 404 H HN 0.373 nan 8.280 nan 0.000 0.526 405 Q N 0.393 120.187 119.800 -0.009 0.000 2.472 405 Q HA 0.031 4.372 4.340 0.002 0.000 0.208 405 Q C 1.465 177.463 176.000 -0.003 0.000 0.958 405 Q CA 0.492 56.277 55.803 -0.030 0.000 0.932 405 Q CB 0.348 29.046 28.738 -0.066 0.000 1.007 405 Q HN 0.407 nan 8.270 nan 0.000 0.508 406 A N -1.341 121.504 122.820 0.042 0.000 2.390 406 A HA 0.446 4.767 4.320 0.002 0.000 0.232 406 A C 1.253 178.821 177.584 -0.026 0.000 1.233 406 A CA 0.590 52.694 52.037 0.111 0.000 0.907 406 A CB 0.382 19.575 19.000 0.322 0.000 0.967 406 A HN 0.461 nan 8.150 nan 0.000 0.512 407 G N -1.254 107.497 108.800 -0.082 0.000 2.232 407 G HA2 -0.219 3.743 3.960 0.002 0.000 0.226 407 G HA3 -0.219 3.743 3.960 0.002 0.000 0.226 407 G C 0.058 174.767 174.900 -0.318 0.000 0.996 407 G CA 0.017 44.968 45.100 -0.248 0.000 0.626 407 G HN 0.337 nan 8.290 nan 0.000 0.509 408 F N 1.832 121.702 119.950 -0.132 0.000 2.406 408 F HA 0.638 5.166 4.527 0.002 0.000 0.327 408 F C 0.939 176.633 175.800 -0.177 0.000 1.153 408 F CA -0.354 57.544 58.000 -0.170 0.000 1.218 408 F CB 0.513 39.346 39.000 -0.279 0.000 1.215 408 F HN 0.070 nan 8.300 nan 0.000 0.570 409 E N -0.464 119.706 120.200 -0.050 0.000 2.227 409 E HA 0.647 4.998 4.350 0.002 0.000 0.268 409 E C -0.238 176.007 176.600 -0.591 0.000 0.990 409 E CA -0.721 55.552 56.400 -0.211 0.000 0.856 409 E CB 1.645 31.319 29.700 -0.043 0.000 1.159 409 E HN 0.658 nan 8.360 nan 0.000 0.401 410 T N -1.186 113.023 114.554 -0.575 0.000 2.647 410 T HA 0.705 5.056 4.350 0.002 0.000 0.295 410 T C -1.106 173.323 174.700 -0.451 0.000 1.126 410 T CA -1.192 60.475 62.100 -0.721 0.000 1.040 410 T CB 1.474 70.104 68.868 -0.397 0.000 1.472 410 T HN 0.454 nan 8.240 nan 0.000 0.500 411 R N 0.674 121.020 120.500 -0.257 0.000 2.678 411 R HA 0.387 4.729 4.340 0.002 0.000 0.267 411 R C -1.433 174.894 176.300 0.046 0.000 1.173 411 R CA -0.690 55.416 56.100 0.011 0.000 1.061 411 R CB 1.073 31.505 30.300 0.219 0.000 1.262 411 R HN 0.719 nan 8.270 nan 0.000 0.427 412 I N 5.147 125.744 120.570 0.045 0.000 2.581 412 I HA 0.282 4.453 4.170 0.002 0.000 0.288 412 I C 0.066 176.236 176.117 0.088 0.000 1.047 412 I CA -0.515 60.817 61.300 0.055 0.000 1.374 412 I CB 1.011 39.029 38.000 0.029 0.000 1.423 412 I HN 0.553 nan 8.210 nan 0.000 0.549 413 L N 6.088 127.365 121.223 0.090 0.000 2.415 413 L HA 0.395 4.736 4.340 0.002 0.000 0.268 413 L C -0.116 176.795 176.870 0.068 0.000 0.984 413 L CA -0.413 54.479 54.840 0.087 0.000 0.853 413 L CB 1.193 43.314 42.059 0.103 0.000 1.215 413 L HN 0.493 nan 8.230 nan 0.000 0.419 414 R N 2.654 123.181 120.500 0.044 0.000 2.207 414 R HA 0.686 5.028 4.340 0.002 0.000 0.334 414 R C 0.506 176.838 176.300 0.053 0.000 1.013 414 R CA 0.049 56.162 56.100 0.021 0.000 0.858 414 R CB 1.577 31.873 30.300 -0.007 0.000 1.094 414 R HN 0.834 nan 8.270 nan 0.000 0.457 415 G N 1.623 110.490 108.800 0.112 0.000 2.508 415 G HA2 -0.260 3.702 3.960 0.002 0.000 0.220 415 G HA3 -0.260 3.702 3.960 0.002 0.000 0.220 415 G C 0.028 175.027 174.900 0.165 0.000 1.287 415 G CA -0.578 44.623 45.100 0.168 0.000 0.916 415 G HN 0.516 nan 8.290 nan 0.000 0.574 416 L N -0.177 121.086 121.223 0.067 0.000 3.217 416 L HA 0.274 4.616 4.340 0.002 0.000 0.288 416 L C 1.665 178.494 176.870 -0.068 0.000 1.202 416 L CA 0.455 55.277 54.840 -0.029 0.000 1.027 416 L CB 0.642 42.644 42.059 -0.095 0.000 1.427 416 L HN 0.487 nan 8.230 nan 0.000 0.600 417 D N 1.160 121.541 120.400 -0.032 0.000 2.149 417 D HA -0.260 4.382 4.640 0.002 0.000 0.198 417 D C 1.810 178.081 176.300 -0.050 0.000 0.990 417 D CA 1.284 55.261 54.000 -0.039 0.000 0.839 417 D CB 0.143 40.936 40.800 -0.011 0.000 0.948 417 D HN 0.375 nan 8.370 nan 0.000 0.460 418 E N 0.069 120.246 120.200 -0.039 0.000 2.515 418 E HA -0.068 4.283 4.350 0.002 0.000 0.201 418 E C -0.237 176.311 176.600 -0.085 0.000 1.071 418 E CA 0.045 56.422 56.400 -0.039 0.000 0.880 418 E CB -0.031 29.664 29.700 -0.008 0.000 0.828 418 E HN 0.269 nan 8.360 nan 0.000 0.540 419 L N 0.957 122.095 121.223 -0.141 0.000 2.276 419 L HA 0.455 4.796 4.340 0.002 0.000 0.286 419 L C 0.709 177.400 176.870 -0.299 0.000 1.061 419 L CA -0.587 54.111 54.840 -0.238 0.000 0.807 419 L CB 1.585 43.460 42.059 -0.307 0.000 1.177 419 L HN 0.061 nan 8.230 nan 0.000 0.429 420 G N 2.060 110.694 108.800 -0.276 0.000 2.990 420 G HA2 0.572 4.533 3.960 0.002 0.000 0.208 420 G HA3 0.572 4.533 3.960 0.002 0.000 0.208 420 G C -1.510 173.219 174.900 -0.286 0.000 1.334 420 G CA -0.266 44.709 45.100 -0.208 0.000 1.024 420 G HN 0.429 nan 8.290 nan 0.000 0.574 426 Q N 0.092 120.007 119.800 0.191 0.000 2.205 426 Q HA 0.548 4.890 4.340 0.002 0.000 0.249 426 Q C -0.740 175.372 176.000 0.187 0.000 0.948 426 Q CA -0.928 54.986 55.803 0.186 0.000 0.895 426 Q CB 2.516 31.318 28.738 0.106 0.000 1.249 426 Q HN 0.141 nan 8.270 nan 0.000 0.458 427 L N 3.127 124.415 121.223 0.108 0.000 2.433 427 L HA 0.230 4.571 4.340 0.002 0.000 0.275 427 L C -0.468 176.346 176.870 -0.093 0.000 1.128 427 L CA 0.503 55.301 54.840 -0.070 0.000 0.875 427 L CB -0.139 41.861 42.059 -0.098 0.000 1.171 427 L HN 0.455 nan 8.230 nan 0.000 0.463 428 I N 0.549 121.040 120.570 -0.132 0.000 2.957 428 I HA 0.667 4.839 4.170 0.002 0.000 0.310 428 I C -0.818 175.198 176.117 -0.168 0.000 1.063 428 I CA -1.064 60.166 61.300 -0.117 0.000 1.033 428 I CB 1.960 39.929 38.000 -0.050 0.000 1.230 428 I HN 0.486 nan 8.210 nan 0.000 0.447 429 D N 2.219 122.531 120.400 -0.146 0.000 2.388 429 D HA 0.283 4.924 4.640 0.002 0.000 0.254 429 D C 1.280 177.552 176.300 -0.048 0.000 1.111 429 D CA -0.442 53.488 54.000 -0.116 0.000 0.993 429 D CB 1.130 41.897 40.800 -0.055 0.000 1.118 429 D HN 0.766 nan 8.370 nan 0.000 0.502 430 G N -0.636 108.150 108.800 -0.024 0.000 2.517 430 G HA2 -0.336 3.625 3.960 0.002 0.000 0.222 430 G HA3 -0.336 3.625 3.960 0.002 0.000 0.222 430 G C 1.170 176.073 174.900 0.005 0.000 1.109 430 G CA 1.028 46.123 45.100 -0.008 0.000 0.746 430 G HN 0.583 nan 8.290 nan 0.000 0.576 431 E N -0.163 120.047 120.200 0.017 0.000 2.476 431 E HA 0.304 4.655 4.350 0.002 0.000 0.191 431 E C 1.776 178.373 176.600 -0.004 0.000 1.064 431 E CA 0.807 57.214 56.400 0.013 0.000 0.866 431 E CB -0.377 29.338 29.700 0.026 0.000 0.952 431 E HN 0.403 nan 8.360 nan 0.000 0.492 432 G N 0.730 109.524 108.800 -0.010 0.000 2.308 432 G HA2 -0.367 3.595 3.960 0.002 0.000 0.221 432 G HA3 -0.367 3.595 3.960 0.002 0.000 0.221 432 G C 0.546 175.430 174.900 -0.027 0.000 1.032 432 G CA 0.030 45.120 45.100 -0.016 0.000 0.623 432 G HN 0.412 nan 8.290 nan 0.000 0.506 433 R N 0.844 121.321 120.500 -0.038 0.000 2.678 433 R HA 0.375 4.716 4.340 0.002 0.000 0.264 433 R C 0.451 176.737 176.300 -0.024 0.000 0.995 433 R CA 0.042 56.107 56.100 -0.057 0.000 1.098 433 R CB -0.003 30.221 30.300 -0.126 0.000 0.949 433 R HN 0.323 nan 8.270 nan 0.000 0.422 434 L N 4.165 125.387 121.223 -0.001 0.000 2.331 434 L HA 0.208 4.549 4.340 0.002 0.000 0.278 434 L C -0.478 176.446 176.870 0.090 0.000 1.106 434 L CA -0.514 54.341 54.840 0.024 0.000 0.824 434 L CB 1.528 43.614 42.059 0.045 0.000 1.142 434 L HN 0.389 nan 8.230 nan 0.000 0.443 435 V N 3.464 123.365 119.914 -0.022 0.000 2.348 435 V HA 0.202 4.324 4.120 0.002 0.000 0.270 435 V C 0.221 176.379 176.094 0.106 0.000 1.037 435 V CA -0.209 62.074 62.300 -0.028 0.000 0.872 435 V CB 1.001 32.649 31.823 -0.291 0.000 1.002 435 V HN 1.000 nan 8.190 nan 0.000 0.464 436 N N 1.866 120.699 118.700 0.222 0.000 2.036 436 N HA 0.157 4.898 4.740 0.002 0.000 0.228 436 N C -0.412 175.240 175.510 0.236 0.000 1.368 436 N CA -0.222 52.943 53.050 0.191 0.000 0.846 436 N CB 0.712 39.300 38.487 0.169 0.000 1.145 436 N HN 0.496 nan 8.380 nan 0.000 0.502 437 C N 1.421 120.902 119.300 0.302 0.000 2.789 437 C HA 0.782 5.244 4.460 0.002 0.000 0.367 437 C C -0.946 174.246 174.990 0.337 0.000 1.062 437 C CA -0.580 58.638 59.018 0.333 0.000 1.297 437 C CB -0.094 27.850 27.740 0.340 0.000 1.794 437 C HN 0.287 nan 8.230 nan 0.000 0.474 438 V N 3.393 123.509 119.914 0.336 0.000 2.735 438 V HA 0.857 4.979 4.120 0.002 0.000 0.310 438 V C -1.162 175.147 176.094 0.359 0.000 1.061 438 V CA -0.614 61.860 62.300 0.290 0.000 0.913 438 V CB 1.893 33.823 31.823 0.178 0.000 1.005 438 V HN 0.982 nan 8.190 nan 0.000 0.428 439 W N 6.010 127.391 121.300 0.135 0.000 2.376 439 W HA 0.726 5.387 4.660 0.002 0.000 0.312 439 W C -0.136 176.438 176.519 0.092 0.000 1.060 439 W CA -0.728 56.706 57.345 0.149 0.000 1.221 439 W CB 1.559 31.012 29.460 -0.012 0.000 1.281 439 W HN 0.906 nan 8.180 nan 0.000 0.456 440 K N 2.499 122.341 120.400 -0.929 0.000 2.208 440 K HA 0.625 4.946 4.320 0.002 0.000 0.247 440 K C 0.319 176.245 176.600 -1.123 0.000 0.953 440 K CA -0.343 55.475 56.287 -0.781 0.000 0.837 440 K CB 2.043 34.303 32.500 -0.401 0.000 1.131 440 K HN 0.420 nan 8.250 nan 0.000 0.431 441 T N -2.757 111.376 114.554 -0.702 0.000 3.001 441 T HA 0.148 4.499 4.350 0.002 0.000 0.251 441 T C -0.136 174.361 174.700 -0.337 0.000 1.040 441 T CA -0.603 61.194 62.100 -0.505 0.000 0.985 441 T CB -0.244 68.415 68.868 -0.348 0.000 1.011 441 T HN 0.559 nan 8.240 nan 0.000 0.509 442 W N 2.294 123.367 121.300 -0.379 0.000 2.170 442 W HA 0.580 5.241 4.660 0.003 0.000 0.342 442 W C 0.670 176.974 176.519 -0.359 0.000 1.294 442 W CA -0.608 56.543 57.345 -0.324 0.000 1.246 442 W CB 0.428 29.680 29.460 -0.348 0.000 1.156 442 W HN 0.252 nan 8.180 nan 0.000 0.572 443 A N 2.969 125.805 122.820 0.027 0.000 2.331 443 A HA 0.224 4.545 4.320 0.002 0.000 0.283 443 A C 0.087 177.579 177.584 -0.155 0.000 1.142 443 A CA -0.628 51.368 52.037 -0.067 0.000 0.812 443 A CB 0.183 19.184 19.000 0.003 0.000 1.074 443 A HN 0.957 nan 8.150 nan 0.000 0.497 444 W N 0.789 121.936 121.300 -0.254 0.000 2.364 444 W HA -0.136 4.526 4.660 0.003 0.000 0.281 444 W C 1.892 177.877 176.519 -0.890 0.000 1.219 444 W CA 1.482 58.516 57.345 -0.518 0.000 1.220 444 W CB 0.264 29.381 29.460 -0.572 0.000 1.127 444 W HN 0.903 nan 8.180 nan 0.000 0.556 445 E N -0.547 119.447 120.200 -0.342 0.000 2.204 445 E HA -0.141 4.210 4.350 0.002 0.000 0.194 445 E C 1.967 178.576 176.600 0.015 0.000 0.989 445 E CA 1.532 57.809 56.400 -0.205 0.000 0.824 445 E CB -0.371 29.343 29.700 0.024 0.000 0.756 445 E HN -0.040 nan 8.360 nan 0.000 0.477 446 T N -0.631 113.929 114.554 0.009 0.000 2.985 446 T HA 0.055 4.406 4.350 0.002 0.000 0.266 446 T C 1.564 176.291 174.700 0.045 0.000 1.076 446 T CA 0.937 63.078 62.100 0.070 0.000 1.135 446 T CB -0.113 68.824 68.868 0.116 0.000 0.890 446 T HN 0.307 nan 8.240 nan 0.000 0.480 447 A N 0.472 123.300 122.820 0.013 0.000 1.930 447 A HA 0.179 4.500 4.320 0.002 0.000 0.215 447 A C 1.941 179.705 177.584 0.300 0.000 1.176 447 A CA 0.662 52.745 52.037 0.077 0.000 0.632 447 A CB -0.849 18.195 19.000 0.074 0.000 0.819 447 A HN 0.578 nan 8.150 nan 0.000 0.445 448 F N 0.301 120.334 119.950 0.139 0.000 2.192 448 F HA -0.260 4.269 4.527 0.002 0.000 0.301 448 F C 1.935 177.796 175.800 0.101 0.000 1.079 448 F CA 0.944 59.021 58.000 0.129 0.000 1.303 448 F CB -0.189 38.901 39.000 0.151 0.000 1.024 448 F HN 0.251 nan 8.300 nan 0.000 0.494 449 D N -0.177 120.399 120.400 0.292 0.000 2.149 449 D HA -0.145 4.496 4.640 0.002 0.000 0.201 449 D C 2.002 178.383 176.300 0.135 0.000 0.972 449 D CA 0.877 54.986 54.000 0.182 0.000 0.835 449 D CB -0.284 40.599 40.800 0.139 0.000 0.966 449 D HN 0.294 nan 8.370 nan 0.000 0.476 450 Q N -0.383 119.491 119.800 0.124 0.000 2.500 450 Q HA -0.000 4.341 4.340 0.002 0.000 0.213 450 Q C 1.665 177.732 176.000 0.112 0.000 0.974 450 Q CA 0.513 56.369 55.803 0.088 0.000 0.918 450 Q CB 0.327 29.093 28.738 0.048 0.000 0.980 450 Q HN 0.434 nan 8.270 nan 0.000 0.505 451 I N -0.718 119.936 120.570 0.140 0.000 2.927 451 I HA -0.075 4.096 4.170 0.002 0.000 0.268 451 I C 1.847 178.061 176.117 0.161 0.000 1.153 451 I CA 0.264 61.653 61.300 0.147 0.000 1.459 451 I CB 0.092 38.144 38.000 0.086 0.000 1.149 451 I HN -0.003 nan 8.210 nan 0.000 0.443 452 R N 0.822 121.400 120.500 0.130 0.000 2.307 452 R HA -0.038 4.303 4.340 0.002 0.000 0.199 452 R C 1.690 178.037 176.300 0.080 0.000 1.000 452 R CA 0.527 56.689 56.100 0.103 0.000 1.023 452 R CB 0.008 30.370 30.300 0.103 0.000 0.908 452 R HN 0.426 nan 8.270 nan 0.000 0.473 453 E N 0.271 120.521 120.200 0.083 0.000 2.033 453 E HA -0.076 4.276 4.350 0.002 0.000 0.189 453 E C 0.915 177.540 176.600 0.042 0.000 0.979 453 E CA 1.169 57.604 56.400 0.057 0.000 0.802 453 E CB 0.316 30.050 29.700 0.056 0.000 0.763 453 E HN 0.100 nan 8.360 nan 0.000 0.449 460 A N 1.898 124.820 122.820 0.171 0.000 2.216 460 A HA 0.552 4.873 4.320 0.002 0.000 0.214 460 A C 0.867 178.437 177.584 -0.023 0.000 1.160 460 A CA 1.395 53.468 52.037 0.060 0.000 0.725 460 A CB -0.426 18.596 19.000 0.036 0.000 0.784 460 A HN 1.561 nan 8.150 nan 0.000 0.472 461 A N -2.241 120.524 122.820 -0.091 0.000 2.515 461 A HA 0.554 4.875 4.320 0.002 0.000 0.299 461 A C -0.696 176.668 177.584 -0.367 0.000 1.179 461 A CA -0.356 51.573 52.037 -0.180 0.000 0.656 461 A CB 0.098 19.046 19.000 -0.087 0.000 1.306 461 A HN 0.410 nan 8.150 nan 0.000 0.459 462 V N 2.787 122.525 119.914 -0.293 0.000 2.529 462 V HA 0.265 4.386 4.120 0.002 0.000 0.292 462 V C -1.843 174.141 176.094 -0.184 0.000 1.028 462 V CA -0.415 61.696 62.300 -0.315 0.000 1.074 462 V CB 0.468 32.200 31.823 -0.153 0.000 0.958 462 V HN 0.668 nan 8.190 nan 0.000 0.481 463 P HA 0.296 nan 4.420 nan 0.000 0.273 463 P C -0.608 176.719 177.300 0.045 0.000 1.319 463 P CA 0.183 63.299 63.100 0.027 0.000 0.885 463 P CB 0.259 32.073 31.700 0.189 0.000 1.015 464 I N 0.339 120.936 120.570 0.044 0.000 2.730 464 I HA 0.577 4.749 4.170 0.002 0.000 0.298 464 I C -0.553 175.608 176.117 0.074 0.000 1.089 464 I CA -1.732 59.613 61.300 0.075 0.000 1.041 464 I CB 2.925 40.974 38.000 0.081 0.000 1.235 464 I HN -0.005 nan 8.210 nan 0.000 0.423 465 R N 3.074 123.649 120.500 0.125 0.000 2.308 465 R HA 0.374 4.715 4.340 0.002 0.000 0.305 465 R C 0.206 176.475 176.300 -0.051 0.000 1.053 465 R CA -0.275 55.831 56.100 0.011 0.000 0.957 465 R CB 1.315 31.632 30.300 0.028 0.000 1.022 465 R HN 0.823 nan 8.270 nan 0.000 0.461 466 T N -1.397 112.962 114.554 -0.325 0.000 3.092 466 T HA 0.312 4.663 4.350 0.002 0.000 0.258 466 T C 0.634 174.673 174.700 -1.102 0.000 1.031 466 T CA -0.328 61.531 62.100 -0.402 0.000 0.925 466 T CB 0.761 69.531 68.868 -0.163 0.000 1.036 466 T HN 0.749 nan 8.240 nan 0.000 0.544 467 G N 0.120 108.001 108.800 -1.532 0.000 2.387 467 G HA2 0.482 4.443 3.960 0.002 0.000 0.294 467 G HA3 0.482 4.443 3.960 0.002 0.000 0.294 467 G C -2.277 172.116 174.900 -0.845 0.000 1.509 467 G CA -0.786 43.504 45.100 -1.350 0.000 0.806 467 G HN 0.476 nan 8.290 nan 0.000 0.546 468 H N 1.211 119.982 119.070 -0.498 0.000 3.139 468 H HA 0.300 4.857 4.556 0.002 0.000 0.325 468 H C -2.081 173.243 175.328 -0.008 0.000 1.146 468 H CA -0.396 55.554 56.048 -0.164 0.000 1.351 468 H CB 2.595 32.356 29.762 -0.002 0.000 2.005 468 H HN 0.436 nan 8.280 nan 0.000 0.517 469 P HA -0.209 nan 4.420 nan 0.000 0.214 469 P C 0.671 177.985 177.300 0.024 0.000 1.172 469 P CA 1.518 64.493 63.100 -0.207 0.000 0.925 469 P CB 0.346 31.857 31.700 -0.314 0.000 0.793 470 Q N -0.991 118.889 119.800 0.135 0.000 2.466 470 Q HA 0.102 4.443 4.340 0.002 0.000 0.210 470 Q C -0.003 176.212 176.000 0.359 0.000 0.961 470 Q CA 0.019 55.993 55.803 0.284 0.000 0.953 470 Q CB -0.942 27.982 28.738 0.310 0.000 1.011 470 Q HN 0.365 nan 8.270 nan 0.000 0.516 471 N N 1.318 120.332 118.700 0.525 0.000 2.610 471 N HA -0.208 4.533 4.740 0.002 0.000 0.271 471 N C -1.198 174.459 175.510 0.246 0.000 1.146 471 N CA 0.077 53.398 53.050 0.450 0.000 0.711 471 N CB -0.224 38.414 38.487 0.253 0.000 0.883 471 N HN 0.327 nan 8.380 nan 0.000 0.548 472 E N 2.471 122.790 120.200 0.198 0.000 2.437 472 E HA 0.218 4.569 4.350 0.002 0.000 0.238 472 E C -0.587 175.950 176.600 -0.104 0.000 0.969 472 E CA -0.670 55.652 56.400 -0.130 0.000 0.759 472 E CB 0.905 30.344 29.700 -0.435 0.000 1.283 472 E HN 0.168 nan 8.360 nan 0.000 0.416 473 V N 4.279 123.966 119.914 -0.380 0.000 2.555 473 V HA 0.243 4.365 4.120 0.002 0.000 0.286 473 V C 0.837 176.796 176.094 -0.226 0.000 1.044 473 V CA -0.017 61.994 62.300 -0.482 0.000 1.026 473 V CB 0.869 32.267 31.823 -0.709 0.000 0.981 473 V HN 0.606 nan 8.190 nan 0.000 0.480 474 R N 2.207 122.631 120.500 -0.126 0.000 2.606 474 R HA 0.400 4.742 4.340 0.002 0.000 0.249 474 R C 1.024 177.184 176.300 -0.233 0.000 1.127 474 R CA -0.944 55.070 56.100 -0.144 0.000 1.133 474 R CB 0.430 30.690 30.300 -0.067 0.000 1.243 474 R HN 0.560 nan 8.270 nan 0.000 0.558 475 L N 1.065 122.090 121.223 -0.330 0.000 2.056 475 L HA -0.022 4.320 4.340 0.002 0.000 0.207 475 L C 1.914 178.603 176.870 -0.302 0.000 1.078 475 L CA 1.564 56.104 54.840 -0.500 0.000 0.749 475 L CB -0.440 41.148 42.059 -0.786 0.000 0.901 475 L HN 0.707 nan 8.230 nan 0.000 0.433 476 I N -0.541 119.930 120.570 -0.164 0.000 2.361 476 I HA -0.265 3.907 4.170 0.002 0.000 0.251 476 I C 1.206 177.323 176.117 -0.001 0.000 1.133 476 I CA 1.350 62.628 61.300 -0.037 0.000 1.413 476 I CB -0.218 37.797 38.000 0.025 0.000 1.073 476 I HN 0.298 nan 8.210 nan 0.000 0.424 477 D N -0.073 120.321 120.400 -0.010 0.000 2.378 477 D HA -0.068 4.574 4.640 0.002 0.000 0.227 477 D C 1.768 178.077 176.300 0.014 0.000 1.012 477 D CA 0.727 54.768 54.000 0.068 0.000 0.905 477 D CB 0.356 41.238 40.800 0.137 0.000 0.895 477 D HN 0.308 nan 8.370 nan 0.000 0.532 478 V N -0.415 119.459 119.914 -0.067 0.000 2.948 478 V HA 0.030 4.151 4.120 0.002 0.000 0.234 478 V C 2.319 178.394 176.094 -0.031 0.000 1.205 478 V CA 0.075 62.328 62.300 -0.079 0.000 1.234 478 V CB -0.047 31.677 31.823 -0.166 0.000 1.020 478 V HN 0.079 nan 8.190 nan 0.000 0.491 479 L N 0.131 121.311 121.223 -0.072 0.000 2.141 479 L HA -0.003 4.338 4.340 0.002 0.000 0.209 479 L C 1.787 178.789 176.870 0.220 0.000 1.094 479 L CA 1.440 56.278 54.840 -0.003 0.000 0.763 479 L CB -0.345 41.544 42.059 -0.284 0.000 0.908 479 L HN 0.307 nan 8.230 nan 0.000 0.437 480 L N -0.284 121.045 121.223 0.176 0.000 2.741 480 L HA 0.184 4.525 4.340 0.002 0.000 0.237 480 L C 0.797 177.739 176.870 0.120 0.000 1.178 480 L CA -0.151 54.799 54.840 0.183 0.000 0.973 480 L CB -0.025 42.138 42.059 0.173 0.000 1.255 480 L HN 0.103 nan 8.230 nan 0.000 0.498 481 R N 1.091 121.658 120.500 0.111 0.000 2.234 481 R HA 0.185 4.527 4.340 0.002 0.000 0.324 481 R C -1.433 174.927 176.300 0.099 0.000 1.054 481 R CA -1.537 54.624 56.100 0.101 0.000 0.912 481 R CB 1.171 31.535 30.300 0.106 0.000 1.030 481 R HN -0.135 nan 8.270 nan 0.000 0.455 482 P HA -0.269 nan 4.420 nan 0.000 0.217 482 P C 0.461 177.813 177.300 0.086 0.000 1.158 482 P CA 1.348 64.495 63.100 0.078 0.000 0.887 482 P CB 0.158 31.895 31.700 0.061 0.000 0.792 483 E N -0.140 120.113 120.200 0.089 0.000 2.512 483 E HA -0.012 4.339 4.350 0.002 0.000 0.195 483 E C -0.204 176.464 176.600 0.113 0.000 1.083 483 E CA 0.341 56.799 56.400 0.096 0.000 0.873 483 E CB -0.399 29.355 29.700 0.091 0.000 0.897 483 E HN 0.059 nan 8.360 nan 0.000 0.514 484 V N 2.333 122.317 119.914 0.117 0.000 2.407 484 V HA 0.163 4.285 4.120 0.002 0.000 0.278 484 V C -0.088 176.096 176.094 0.150 0.000 1.037 484 V CA -0.857 61.524 62.300 0.134 0.000 0.900 484 V CB 1.309 33.200 31.823 0.115 0.000 0.983 484 V HN 0.215 nan 8.190 nan 0.000 0.459 485 L N 7.311 128.644 121.223 0.183 0.000 2.278 485 L HA 0.501 4.842 4.340 0.002 0.000 0.287 485 L C -0.264 176.730 176.870 0.207 0.000 1.072 485 L CA 0.505 55.451 54.840 0.178 0.000 0.819 485 L CB 1.108 43.315 42.059 0.247 0.000 1.176 485 L HN 0.456 nan 8.230 nan 0.000 0.435 486 V N 5.867 125.852 119.914 0.118 0.000 2.555 486 V HA 0.508 4.630 4.120 0.002 0.000 0.302 486 V C -0.572 175.564 176.094 0.071 0.000 1.038 486 V CA -0.515 61.897 62.300 0.188 0.000 0.887 486 V CB 1.546 33.514 31.823 0.240 0.000 0.991 486 V HN 0.466 nan 8.190 nan 0.000 0.434 487 F N 1.717 121.825 119.950 0.262 0.000 2.507 487 F HA 0.545 5.074 4.527 0.003 0.000 0.325 487 F C 0.549 176.434 175.800 0.143 0.000 1.116 487 F CA -0.857 57.319 58.000 0.293 0.000 0.930 487 F CB 1.487 40.788 39.000 0.502 0.000 1.146 487 F HN 0.376 nan 8.300 nan 0.000 0.447 488 E N 3.896 124.269 120.200 0.289 0.000 2.392 488 E HA 0.190 4.541 4.350 0.002 0.000 0.259 488 E C -2.338 174.402 176.600 0.234 0.000 1.108 488 E CA -1.696 54.861 56.400 0.261 0.000 0.916 488 E CB 0.244 30.017 29.700 0.121 0.000 0.989 488 E HN 0.198 nan 8.360 nan 0.000 0.432 489 P HA -0.021 nan 4.420 nan 0.000 0.272 489 P C 1.083 178.200 177.300 -0.304 0.000 1.230 489 P CA -0.374 62.667 63.100 -0.099 0.000 0.788 489 P CB 0.837 32.454 31.700 -0.137 0.000 0.949 490 L N 3.502 124.482 121.223 -0.406 0.000 2.010 490 L HA -0.190 4.152 4.340 0.002 0.000 0.219 490 L C 2.372 178.911 176.870 -0.552 0.000 1.077 490 L CA 2.046 56.359 54.840 -0.879 0.000 0.773 490 L CB -1.825 39.859 42.059 -0.624 0.000 0.892 490 L HN 0.606 nan 8.230 nan 0.000 0.436 491 W N -0.619 120.552 121.300 -0.215 0.000 2.336 491 W HA -0.266 4.396 4.660 0.003 0.000 0.277 491 W C 1.877 178.318 176.519 -0.130 0.000 1.211 491 W CA 1.468 58.730 57.345 -0.137 0.000 1.187 491 W CB -2.118 27.376 29.460 0.057 0.000 1.132 491 W HN 0.501 nan 8.180 nan 0.000 0.562 492 T N 0.193 114.326 114.554 -0.701 0.000 3.007 492 T HA -0.175 4.177 4.350 0.002 0.000 0.270 492 T C 1.914 176.482 174.700 -0.219 0.000 1.107 492 T CA 1.782 63.542 62.100 -0.566 0.000 1.118 492 T CB -1.010 67.502 68.868 -0.592 0.000 0.889 492 T HN 0.224 nan 8.240 nan 0.000 0.506 493 V N -0.759 119.040 119.914 -0.191 0.000 2.867 493 V HA 0.052 4.174 4.120 0.002 0.000 0.260 493 V C 2.211 178.332 176.094 0.045 0.000 1.099 493 V CA 0.973 63.245 62.300 -0.047 0.000 1.122 493 V CB -1.077 30.737 31.823 -0.016 0.000 0.708 493 V HN 0.557 nan 8.190 nan 0.000 0.490 494 I N 0.908 121.466 120.570 -0.020 0.000 2.296 494 I HA 0.031 4.202 4.170 0.002 0.000 0.242 494 I C 0.083 176.284 176.117 0.141 0.000 1.087 494 I CA 1.184 62.459 61.300 -0.041 0.000 1.393 494 I CB -1.111 36.706 38.000 -0.305 0.000 1.093 494 I HN 0.310 nan 8.210 nan 0.000 0.421 495 P HA -0.025 nan 4.420 nan 0.000 0.236 495 P C 1.245 178.634 177.300 0.149 0.000 1.177 495 P CA 1.257 64.499 63.100 0.237 0.000 0.773 495 P CB -0.025 31.833 31.700 0.265 0.000 0.878 496 G N -0.452 108.366 108.800 0.029 0.000 2.985 496 G HA2 -0.072 3.889 3.960 0.002 0.000 0.209 496 G HA3 -0.072 3.889 3.960 0.002 0.000 0.209 496 G C 0.682 175.625 174.900 0.072 0.000 1.165 496 G CA -0.080 45.011 45.100 -0.015 0.000 0.776 496 G HN 0.262 nan 8.290 nan 0.000 0.541 497 N N 0.455 119.258 118.700 0.170 0.000 2.430 497 N HA 0.184 4.925 4.740 0.002 0.000 0.292 497 N C 0.792 176.365 175.510 0.106 0.000 1.051 497 N CA -0.408 52.745 53.050 0.172 0.000 0.917 497 N CB 1.268 39.978 38.487 0.372 0.000 1.164 497 N HN -0.053 nan 8.380 nan 0.000 0.484 498 K N 2.000 122.402 120.400 0.003 0.000 2.439 498 K HA -0.010 4.311 4.320 0.002 0.000 0.197 498 K C 1.437 177.955 176.600 -0.137 0.000 1.041 498 K CA 0.602 56.863 56.287 -0.043 0.000 0.970 498 K CB 0.083 32.538 32.500 -0.076 0.000 0.773 498 K HN 0.589 nan 8.250 nan 0.000 0.479 499 A N 1.305 123.968 122.820 -0.261 0.000 2.178 499 A HA -0.115 4.206 4.320 0.002 0.000 0.218 499 A C 1.902 179.299 177.584 -0.311 0.000 1.157 499 A CA 0.866 52.682 52.037 -0.369 0.000 0.689 499 A CB -0.456 17.955 19.000 -0.982 0.000 0.787 499 A HN 0.318 nan 8.150 nan 0.000 0.465 500 I N -0.967 119.517 120.570 -0.144 0.000 3.059 500 I HA -0.065 4.107 4.170 0.002 0.000 0.270 500 I C 1.952 178.053 176.117 -0.028 0.000 1.238 500 I CA 0.341 61.691 61.300 0.082 0.000 1.478 500 I CB -0.002 38.116 38.000 0.196 0.000 1.097 500 I HN 0.315 nan 8.210 nan 0.000 0.455 501 L N 1.508 122.683 121.223 -0.079 0.000 2.012 501 L HA -0.162 4.180 4.340 0.002 0.000 0.210 501 L C -0.436 176.394 176.870 -0.067 0.000 1.073 501 L CA 1.819 56.611 54.840 -0.080 0.000 0.748 501 L CB -1.972 40.027 42.059 -0.100 0.000 0.891 501 L HN 0.233 nan 8.230 nan 0.000 0.431 502 P HA -0.141 nan 4.420 nan 0.000 0.220 502 P C 1.689 179.043 177.300 0.090 0.000 1.148 502 P CA 1.052 64.086 63.100 -0.109 0.000 0.803 502 P CB 0.054 31.474 31.700 -0.466 0.000 0.782 503 I N -1.106 119.512 120.570 0.079 0.000 2.202 503 I HA -0.164 4.007 4.170 0.002 0.000 0.242 503 I C 2.340 178.489 176.117 0.054 0.000 1.091 503 I CA 1.398 62.745 61.300 0.079 0.000 1.368 503 I CB -1.571 36.476 38.000 0.078 0.000 1.058 503 I HN -0.011 nan 8.210 nan 0.000 0.410 504 L N -0.450 120.813 121.223 0.068 0.000 2.012 504 L HA -0.266 4.076 4.340 0.002 0.000 0.210 504 L C 2.670 179.686 176.870 0.244 0.000 1.073 504 L CA 1.698 56.639 54.840 0.169 0.000 0.748 504 L CB -0.633 41.459 42.059 0.054 0.000 0.891 504 L HN 0.462 nan 8.230 nan 0.000 0.431 505 W N 0.186 121.504 121.300 0.031 0.000 2.342 505 W HA -0.267 4.395 4.660 0.002 0.000 0.297 505 W C 2.650 179.186 176.519 0.029 0.000 1.213 505 W CA 1.738 59.104 57.345 0.034 0.000 1.251 505 W CB -0.020 29.427 29.460 -0.021 0.000 1.136 505 W HN 0.184 nan 8.180 nan 0.000 0.526 506 S N 0.620 116.344 115.700 0.040 0.000 2.355 506 S HA -0.178 4.293 4.470 0.002 0.000 0.222 506 S C 1.955 176.428 174.600 -0.211 0.000 1.031 506 S CA 1.624 59.779 58.200 -0.076 0.000 0.993 506 S CB -0.479 62.723 63.200 0.003 0.000 0.859 506 S HN 0.272 nan 8.310 nan 0.000 0.453 507 L N -0.615 120.435 121.223 -0.287 0.000 2.109 507 L HA 0.117 4.459 4.340 0.002 0.000 0.207 507 L C 0.298 176.680 176.870 -0.814 0.000 1.086 507 L CA 0.848 55.316 54.840 -0.621 0.000 0.760 507 L CB -0.222 41.290 42.059 -0.911 0.000 0.910 507 L HN 0.279 nan 8.230 nan 0.000 0.437 508 F N -0.074 119.797 119.950 -0.132 0.000 2.597 508 F HA 0.328 4.856 4.527 0.002 0.000 0.336 508 F C -2.188 173.434 175.800 -0.297 0.000 1.432 508 F CA -2.610 55.305 58.000 -0.141 0.000 1.120 508 F CB -0.324 38.612 39.000 -0.106 0.000 1.253 508 F HN -0.170 nan 8.300 nan 0.000 0.546 509 P HA -0.052 nan 4.420 nan 0.000 0.262 509 P C -0.364 176.662 177.300 -0.457 0.000 1.182 509 P CA 0.796 63.358 63.100 -0.897 0.000 0.761 509 P CB 0.425 31.785 31.700 -0.567 0.000 0.795 510 H N -2.288 116.169 119.070 -1.022 0.000 3.022 510 H HA -0.188 4.370 4.556 0.002 0.000 0.258 510 H C 0.755 176.052 175.328 -0.052 0.000 1.212 510 H CA 0.793 56.712 56.048 -0.214 0.000 1.126 510 H CB -2.836 26.860 29.762 -0.110 0.000 1.267 510 H HN 0.637 nan 8.280 nan 0.000 0.345 511 H N 1.908 120.962 119.070 -0.026 0.000 2.928 511 H HA 0.046 4.603 4.556 0.002 0.000 0.338 511 H C 1.607 176.915 175.328 -0.033 0.000 1.047 511 H CA 1.012 57.049 56.048 -0.019 0.000 1.435 511 H CB 0.635 30.398 29.762 0.002 0.000 1.428 511 H HN 0.641 nan 8.280 nan 0.000 0.590 512 R N 3.285 123.469 120.500 -0.527 0.000 2.211 512 R HA -0.178 4.163 4.340 0.002 0.000 0.240 512 R C 0.335 176.497 176.300 -0.229 0.000 1.144 512 R CA 1.689 57.543 56.100 -0.410 0.000 0.992 512 R CB -0.236 29.688 30.300 -0.626 0.000 0.869 512 R HN 0.473 nan 8.270 nan 0.000 0.462 513 Y N 0.652 121.041 120.300 0.148 0.000 2.449 513 Y HA 0.391 4.942 4.550 0.002 0.000 0.254 513 Y C 0.867 176.803 175.900 0.061 0.000 1.140 513 Y CA -0.730 57.436 58.100 0.110 0.000 1.272 513 Y CB 0.337 38.918 38.460 0.200 0.000 1.114 513 Y HN -0.097 nan 8.280 nan 0.000 0.525 514 L N 0.409 121.801 121.223 0.282 0.000 2.431 514 L HA 0.507 4.848 4.340 0.002 0.000 0.260 514 L C -0.514 176.404 176.870 0.080 0.000 1.098 514 L CA -0.850 54.130 54.840 0.233 0.000 0.800 514 L CB 1.256 43.579 42.059 0.440 0.000 1.210 514 L HN -0.122 nan 8.230 nan 0.000 0.465 515 L N 0.166 121.362 121.223 -0.045 0.000 2.381 515 L HA 0.323 4.665 4.340 0.002 0.000 0.268 515 L C -0.720 175.709 176.870 -0.735 0.000 0.997 515 L CA -0.831 53.819 54.840 -0.316 0.000 0.818 515 L CB 2.071 44.002 42.059 -0.213 0.000 1.310 515 L HN 0.463 nan 8.230 nan 0.000 0.416 516 D N 1.962 121.598 120.400 -1.273 0.000 2.389 516 D HA 0.078 4.719 4.640 0.002 0.000 0.263 516 D C -0.630 175.157 176.300 -0.854 0.000 1.255 516 D CA 0.535 53.437 54.000 -1.830 0.000 0.914 516 D CB 0.672 40.721 40.800 -1.252 0.000 1.116 516 D HN 0.419 nan 8.370 nan 0.000 0.502 517 T N 3.624 117.761 114.554 -0.695 0.000 2.885 517 T HA 0.506 4.858 4.350 0.002 0.000 0.285 517 T C -0.558 173.954 174.700 -0.313 0.000 1.019 517 T CA -0.823 61.062 62.100 -0.359 0.000 1.010 517 T CB 1.941 70.655 68.868 -0.257 0.000 1.022 517 T HN 0.346 nan 8.240 nan 0.000 0.466 518 D N -0.637 119.595 120.400 -0.281 0.000 2.643 518 D HA 0.371 5.012 4.640 0.002 0.000 0.283 518 D C -0.749 175.389 176.300 -0.269 0.000 1.242 518 D CA -0.810 53.038 54.000 -0.253 0.000 0.863 518 D CB 1.328 42.061 40.800 -0.112 0.000 1.382 518 D HN 0.427 nan 8.370 nan 0.000 0.444 519 F N 0.171 120.165 119.950 0.073 0.000 2.693 519 F HA 0.197 4.725 4.527 0.002 0.000 0.303 519 F C 1.047 176.923 175.800 0.127 0.000 1.097 519 F CA 0.151 58.223 58.000 0.119 0.000 1.330 519 F CB 0.555 39.579 39.000 0.041 0.000 1.067 519 F HN 0.191 nan 8.300 nan 0.000 0.565 520 T N -3.914 110.682 114.554 0.071 0.000 2.731 520 T HA 0.533 4.885 4.350 0.002 0.000 0.300 520 T C -0.856 173.472 174.700 -0.620 0.000 1.283 520 T CA -0.814 61.104 62.100 -0.302 0.000 1.005 520 T CB 1.792 70.570 68.868 -0.150 0.000 1.420 520 T HN -0.354 nan 8.240 nan 0.000 0.503 521 V N 3.371 122.830 119.914 -0.758 0.000 2.247 521 V HA 0.291 4.413 4.120 0.002 0.000 0.262 521 V C 1.192 177.068 176.094 -0.363 0.000 1.096 521 V CA -0.974 60.896 62.300 -0.718 0.000 0.895 521 V CB -1.018 30.277 31.823 -0.879 0.000 1.141 521 V HN 0.924 nan 8.190 nan 0.000 0.478 522 N N 2.531 121.084 118.700 -0.244 0.000 2.250 522 N HA 0.022 4.763 4.740 0.002 0.000 0.256 522 N C 0.195 175.650 175.510 -0.091 0.000 1.302 522 N CA -0.363 52.611 53.050 -0.126 0.000 0.894 522 N CB 0.854 39.299 38.487 -0.070 0.000 1.067 522 N HN 0.368 nan 8.380 nan 0.000 0.487 523 D N 0.287 120.665 120.400 -0.038 0.000 2.078 523 D HA -0.145 4.497 4.640 0.002 0.000 0.193 523 D C 1.657 177.960 176.300 0.005 0.000 0.990 523 D CA 1.561 55.556 54.000 -0.008 0.000 0.827 523 D CB -0.444 40.363 40.800 0.012 0.000 0.975 523 D HN 0.546 nan 8.370 nan 0.000 0.451 524 E N 1.002 121.208 120.200 0.010 0.000 2.033 524 E HA -0.136 4.216 4.350 0.002 0.000 0.199 524 E C 2.391 179.000 176.600 0.016 0.000 1.011 524 E CA 0.509 56.921 56.400 0.020 0.000 0.815 524 E CB -0.565 29.147 29.700 0.021 0.000 0.755 524 E HN 0.247 nan 8.360 nan 0.000 0.451 525 L N -0.189 121.021 121.223 -0.022 0.000 2.081 525 L HA -0.230 4.112 4.340 0.002 0.000 0.212 525 L C 2.356 179.314 176.870 0.147 0.000 1.080 525 L CA 0.913 55.768 54.840 0.024 0.000 0.754 525 L CB -0.631 41.373 42.059 -0.091 0.000 0.893 525 L HN 0.097 nan 8.230 nan 0.000 0.433 526 V N 0.949 120.911 119.914 0.081 0.000 2.282 526 V HA -0.326 3.796 4.120 0.002 0.000 0.249 526 V C 2.413 178.606 176.094 0.165 0.000 1.057 526 V CA 2.566 64.955 62.300 0.148 0.000 1.032 526 V CB -0.616 31.245 31.823 0.064 0.000 0.645 526 V HN 0.635 nan 8.190 nan 0.000 0.447 527 K N 0.638 121.110 120.400 0.120 0.000 2.400 527 K HA -0.017 4.305 4.320 0.002 0.000 0.194 527 K C 1.541 178.213 176.600 0.121 0.000 1.033 527 K CA 1.182 57.544 56.287 0.124 0.000 1.021 527 K CB -0.305 32.248 32.500 0.088 0.000 0.808 527 K HN 0.557 nan 8.250 nan 0.000 0.505 528 T N -3.101 111.516 114.554 0.104 0.000 3.022 528 T HA 0.352 4.704 4.350 0.002 0.000 0.250 528 T C 0.854 175.606 174.700 0.087 0.000 1.060 528 T CA -0.072 62.060 62.100 0.053 0.000 1.013 528 T CB 0.024 68.920 68.868 0.046 0.000 0.982 528 T HN 0.463 nan 8.240 nan 0.000 0.508 529 G N 1.207 110.104 108.800 0.160 0.000 2.692 529 G HA2 0.244 4.205 3.960 0.002 0.000 0.686 529 G HA3 0.244 4.205 3.960 0.002 0.000 0.686 529 G C -0.921 174.079 174.900 0.167 0.000 1.243 529 G CA -0.554 44.608 45.100 0.103 0.000 0.782 529 G HN 1.321 nan 8.290 nan 0.000 0.625 530 Y N -2.044 118.287 120.300 0.052 0.000 2.558 530 Y HA 0.831 5.382 4.550 0.002 0.000 0.333 530 Y C -0.116 175.806 175.900 0.038 0.000 1.125 530 Y CA -1.159 56.970 58.100 0.049 0.000 1.039 530 Y CB 0.877 39.382 38.460 0.074 0.000 1.331 530 Y HN 1.875 nan 8.280 nan 0.000 0.456 531 A N 2.555 125.486 122.820 0.184 0.000 2.290 531 A HA 0.727 5.048 4.320 0.002 0.000 0.310 531 A C -1.076 176.561 177.584 0.089 0.000 1.202 531 A CA -0.742 51.329 52.037 0.057 0.000 0.837 531 A CB 0.671 19.653 19.000 -0.030 0.000 1.139 531 A HN 0.705 nan 8.150 nan 0.000 0.509 532 V N 3.301 123.230 119.914 0.024 0.000 2.427 532 V HA 0.524 4.645 4.120 0.002 0.000 0.286 532 V C -0.052 175.937 176.094 -0.174 0.000 1.034 532 V CA -0.300 61.918 62.300 -0.136 0.000 0.893 532 V CB 1.204 33.013 31.823 -0.022 0.000 0.982 532 V HN 0.949 nan 8.190 nan 0.000 0.452 533 K N 5.500 125.748 120.400 -0.252 0.000 2.542 533 K HA 0.423 4.745 4.320 0.002 0.000 0.259 533 K C -3.060 173.440 176.600 -0.166 0.000 0.932 533 K CA -1.716 54.465 56.287 -0.177 0.000 0.820 533 K CB 2.796 35.198 32.500 -0.162 0.000 1.345 533 K HN 0.314 nan 8.250 nan 0.000 0.432 534 P HA 0.041 nan 4.420 nan 0.000 0.271 534 P C 0.890 178.128 177.300 -0.103 0.000 1.220 534 P CA -0.172 62.881 63.100 -0.078 0.000 0.768 534 P CB 0.384 32.069 31.700 -0.024 0.000 0.848 535 I N 1.103 121.634 120.570 -0.065 0.000 2.657 535 I HA -0.113 4.059 4.170 0.002 0.000 0.261 535 I C 1.106 177.195 176.117 -0.046 0.000 1.212 535 I CA 1.508 62.772 61.300 -0.061 0.000 1.453 535 I CB -0.395 37.581 38.000 -0.039 0.000 1.092 535 I HN 0.184 nan 8.210 nan 0.000 0.452 536 A N 0.879 123.666 122.820 -0.055 0.000 2.643 536 A HA 0.680 5.001 4.320 0.002 0.000 0.295 536 A C 0.785 178.195 177.584 -0.290 0.000 1.065 536 A CA 0.012 52.011 52.037 -0.064 0.000 0.986 536 A CB -0.560 18.480 19.000 0.067 0.000 1.212 536 A HN 0.457 nan 8.150 nan 0.000 0.516 537 G N 0.597 109.131 108.800 -0.443 0.000 2.509 537 G HA2 0.683 4.645 3.960 0.002 0.000 0.269 537 G HA3 0.683 4.645 3.960 0.002 0.000 0.269 537 G C -0.011 174.507 174.900 -0.635 0.000 1.416 537 G CA -0.318 44.218 45.100 -0.940 0.000 1.052 537 G HN 0.920 nan 8.290 nan 0.000 0.542 538 R N -4.493 115.663 120.500 -0.573 0.000 3.012 538 R HA 0.283 4.625 4.340 0.002 0.000 0.287 538 R C -0.361 175.854 176.300 -0.141 0.000 0.990 538 R CA -0.390 55.549 56.100 -0.268 0.000 0.839 538 R CB -0.301 29.878 30.300 -0.201 0.000 1.317 538 R HN 1.056 nan 8.270 nan 0.000 0.518 539 C N -0.025 119.226 119.300 -0.082 0.000 4.265 539 C HA -0.094 4.367 4.460 0.002 0.000 0.287 539 C C 1.556 176.524 174.990 -0.037 0.000 1.451 539 C CA 1.577 60.572 59.018 -0.039 0.000 1.966 539 C CB -2.238 25.504 27.740 0.003 0.000 1.302 539 C HN 1.842 nan 8.230 nan 0.000 0.794 540 G N -0.473 108.285 108.800 -0.071 0.000 2.143 540 G HA2 -0.202 3.760 3.960 0.002 0.000 0.248 540 G HA3 -0.202 3.760 3.960 0.002 0.000 0.248 540 G C 0.030 174.909 174.900 -0.035 0.000 0.991 540 G CA 0.458 45.514 45.100 -0.073 0.000 0.689 540 G HN 1.114 nan 8.290 nan 0.000 0.522 541 S N 0.578 116.282 115.700 0.008 0.000 2.549 541 S HA 0.379 4.851 4.470 0.002 0.000 0.283 541 S C 0.965 175.615 174.600 0.083 0.000 1.320 541 S CA 0.405 58.671 58.200 0.110 0.000 1.058 541 S CB 0.455 63.874 63.200 0.365 0.000 0.882 541 S HN 0.824 nan 8.310 nan 0.000 0.498 542 N N 0.344 119.091 118.700 0.077 0.000 2.727 542 N HA -0.149 4.593 4.740 0.002 0.000 0.249 542 N C -0.946 174.561 175.510 -0.005 0.000 1.048 542 N CA 0.437 53.516 53.050 0.048 0.000 0.714 542 N CB -1.255 37.290 38.487 0.097 0.000 0.959 542 N HN 0.393 nan 8.380 nan 0.000 0.544 543 I N 0.538 121.088 120.570 -0.034 0.000 2.396 543 I HA 0.264 4.435 4.170 0.002 0.000 0.292 543 I C 0.325 176.405 176.117 -0.061 0.000 0.999 543 I CA -0.202 61.056 61.300 -0.070 0.000 1.310 543 I CB 0.980 38.918 38.000 -0.103 0.000 1.404 543 I HN 0.102 nan 8.210 nan 0.000 0.496 544 D N 7.313 127.677 120.400 -0.060 0.000 2.505 544 D HA 0.469 5.110 4.640 0.002 0.000 0.249 544 D C -0.514 175.738 176.300 -0.079 0.000 1.082 544 D CA -0.276 53.694 54.000 -0.050 0.000 0.839 544 D CB 2.855 43.652 40.800 -0.005 0.000 1.317 544 D HN 0.266 nan 8.370 nan 0.000 0.497 545 L N 1.898 123.054 121.223 -0.111 0.000 2.366 545 L HA 0.352 4.693 4.340 0.002 0.000 0.266 545 L C -0.434 176.310 176.870 -0.210 0.000 1.010 545 L CA -0.889 53.860 54.840 -0.152 0.000 0.879 545 L CB 1.646 43.625 42.059 -0.133 0.000 1.228 545 L HN -0.011 nan 8.230 nan 0.000 0.439 546 V N 1.782 121.465 119.914 -0.385 0.000 2.465 546 V HA 0.338 4.459 4.120 0.002 0.000 0.279 546 V C 0.684 176.571 176.094 -0.345 0.000 1.045 546 V CA -0.338 61.686 62.300 -0.460 0.000 0.938 546 V CB 1.702 32.972 31.823 -0.921 0.000 0.986 546 V HN 0.875 nan 8.190 nan 0.000 0.467 547 S N 3.542 119.129 115.700 -0.188 0.000 2.707 547 S HA 0.253 4.724 4.470 0.002 0.000 0.276 547 S C 1.205 175.779 174.600 -0.043 0.000 1.179 547 S CA -0.260 57.886 58.200 -0.091 0.000 0.992 547 S CB 0.604 63.733 63.200 -0.119 0.000 1.030 547 S HN 0.876 nan 8.310 nan 0.000 0.554 548 H N -0.289 118.719 119.070 -0.103 0.000 2.521 548 H HA -0.019 4.538 4.556 0.002 0.000 0.286 548 H C 1.080 176.443 175.328 0.058 0.000 1.034 548 H CA 1.670 57.697 56.048 -0.035 0.000 1.278 548 H CB -0.939 28.784 29.762 -0.066 0.000 1.386 548 H HN 0.869 nan 8.280 nan 0.000 0.567 549 H N 0.626 119.447 119.070 -0.415 0.000 2.539 549 H HA 0.041 4.599 4.556 0.002 0.000 0.267 549 H C -0.037 175.208 175.328 -0.137 0.000 0.982 549 H CA 0.255 56.130 56.048 -0.288 0.000 1.146 549 H CB 0.455 30.015 29.762 -0.336 0.000 1.382 549 H HN 0.389 nan 8.280 nan 0.000 0.577 550 E N 1.728 121.930 120.200 0.004 0.000 2.313 550 E HA -0.177 4.174 4.350 0.002 0.000 0.190 550 E C -1.033 175.552 176.600 -0.025 0.000 1.406 550 E CA 0.320 56.716 56.400 -0.007 0.000 0.668 550 E CB -0.918 28.799 29.700 0.028 0.000 1.135 550 E HN 0.821 nan 8.360 nan 0.000 0.375 551 E N -0.379 119.788 120.200 -0.055 0.000 2.335 551 E HA 0.388 4.740 4.350 0.002 0.000 0.280 551 E C -0.470 176.085 176.600 -0.075 0.000 0.918 551 E CA -1.006 55.365 56.400 -0.048 0.000 0.765 551 E CB 1.636 31.318 29.700 -0.030 0.000 1.218 551 E HN 0.014 nan 8.360 nan 0.000 0.425 552 V N 5.124 125.001 119.914 -0.063 0.000 2.416 552 V HA -0.078 4.043 4.120 0.002 0.000 0.260 552 V C 1.625 177.679 176.094 -0.068 0.000 1.018 552 V CA 0.392 62.649 62.300 -0.072 0.000 1.120 552 V CB -0.948 30.848 31.823 -0.046 0.000 1.081 552 V HN 0.777 nan 8.190 nan 0.000 0.474 553 L N 1.727 122.898 121.223 -0.086 0.000 1.970 553 L HA -0.020 4.321 4.340 0.002 0.000 0.212 553 L C 1.054 177.879 176.870 -0.075 0.000 1.071 553 L CA 1.654 56.448 54.840 -0.077 0.000 0.751 553 L CB -0.072 41.932 42.059 -0.091 0.000 0.889 553 L HN 0.669 nan 8.230 nan 0.000 0.432 554 D N -1.580 118.767 120.400 -0.088 0.000 2.579 554 D HA 0.445 5.087 4.640 0.002 0.000 0.257 554 D C -1.163 175.094 176.300 -0.071 0.000 1.176 554 D CA -0.597 53.354 54.000 -0.081 0.000 0.914 554 D CB 2.109 42.843 40.800 -0.110 0.000 1.431 554 D HN -0.089 nan 8.370 nan 0.000 0.454 555 K N 0.160 120.526 120.400 -0.057 0.000 2.572 555 K HA 0.532 4.853 4.320 0.002 0.000 0.263 555 K C -1.699 174.881 176.600 -0.034 0.000 0.932 555 K CA -0.561 55.700 56.287 -0.043 0.000 0.838 555 K CB 1.415 33.898 32.500 -0.029 0.000 1.366 555 K HN 0.532 nan 8.250 nan 0.000 0.425 556 T N -0.785 113.753 114.554 -0.027 0.000 2.901 556 T HA 0.625 4.976 4.350 0.002 0.000 0.293 556 T C -0.115 174.587 174.700 0.002 0.000 1.084 556 T CA -0.652 61.439 62.100 -0.015 0.000 1.008 556 T CB 1.449 70.306 68.868 -0.019 0.000 1.170 556 T HN 0.586 nan 8.240 nan 0.000 0.509 557 S N -0.084 115.621 115.700 0.008 0.000 2.745 557 S HA 1.007 5.478 4.470 0.002 0.000 0.292 557 S C 0.494 175.115 174.600 0.035 0.000 1.127 557 S CA -0.324 57.885 58.200 0.015 0.000 1.007 557 S CB 0.991 64.193 63.200 0.003 0.000 1.165 557 S HN 1.979 nan 8.310 nan 0.000 0.544 558 G N -0.461 108.354 108.800 0.025 0.000 2.337 558 G HA2 0.246 4.207 3.960 0.002 0.000 0.298 558 G HA3 0.246 4.207 3.960 0.002 0.000 0.298 558 G C -0.637 174.217 174.900 -0.076 0.000 1.335 558 G CA -0.840 44.277 45.100 0.028 0.000 0.875 558 G HN 0.531 nan 8.290 nan 0.000 0.579 559 K N -0.721 119.492 120.400 -0.312 0.000 2.418 559 K HA 0.178 4.499 4.320 0.002 0.000 0.195 559 K C 0.580 176.848 176.600 -0.553 0.000 1.035 559 K CA 0.867 56.839 56.287 -0.525 0.000 1.003 559 K CB 0.011 32.067 32.500 -0.740 0.000 0.793 559 K HN 0.334 nan 8.250 nan 0.000 0.494 560 F N 0.038 119.991 119.950 0.005 0.000 2.798 560 F HA 0.311 4.839 4.527 0.002 0.000 0.291 560 F C 1.494 177.297 175.800 0.006 0.000 1.174 560 F CA -0.625 57.381 58.000 0.010 0.000 1.392 560 F CB -0.255 38.750 39.000 0.008 0.000 0.966 560 F HN -0.107 nan 8.300 nan 0.000 0.509 561 A N -0.031 122.847 122.820 0.097 0.000 2.067 561 A HA -0.081 4.241 4.320 0.002 0.000 0.219 561 A C 2.105 179.727 177.584 0.065 0.000 1.158 561 A CA 1.198 53.278 52.037 0.072 0.000 0.661 561 A CB -0.212 18.809 19.000 0.034 0.000 0.801 561 A HN 0.317 nan 8.150 nan 0.000 0.452 562 E N 0.391 120.629 120.200 0.064 0.000 2.385 562 E HA -0.015 4.337 4.350 0.002 0.000 0.194 562 E C 0.422 177.067 176.600 0.075 0.000 1.013 562 E CA 0.034 56.470 56.400 0.058 0.000 0.866 562 E CB -0.157 29.570 29.700 0.045 0.000 0.832 562 E HN 0.740 nan 8.360 nan 0.000 0.500 563 Q N 1.443 121.305 119.800 0.103 0.000 2.474 563 Q HA 0.064 4.405 4.340 0.002 0.000 0.256 563 Q C 0.391 176.435 176.000 0.073 0.000 1.048 563 Q CA 0.246 56.111 55.803 0.104 0.000 0.922 563 Q CB 0.808 29.630 28.738 0.140 0.000 1.288 563 Q HN -0.046 nan 8.270 nan 0.000 0.484 564 K N 1.685 122.126 120.400 0.068 0.000 2.355 564 K HA 0.036 4.357 4.320 0.002 0.000 0.270 564 K C -0.526 176.093 176.600 0.032 0.000 1.003 564 K CA -0.108 56.217 56.287 0.063 0.000 0.957 564 K CB 0.531 33.071 32.500 0.068 0.000 0.939 564 K HN 0.487 nan 8.250 nan 0.000 0.482 565 N N 2.288 120.994 118.700 0.009 0.000 2.471 565 N HA 0.490 5.231 4.740 0.002 0.000 0.288 565 N C -0.417 174.984 175.510 -0.183 0.000 1.220 565 N CA -0.557 52.403 53.050 -0.150 0.000 0.893 565 N CB 1.186 39.470 38.487 -0.338 0.000 1.256 565 N HN 0.584 nan 8.380 nan 0.000 0.534 566 I N -2.480 117.858 120.570 -0.386 0.000 2.892 566 I HA 0.542 4.713 4.170 0.002 0.000 0.306 566 I C -1.435 174.326 176.117 -0.593 0.000 1.078 566 I CA -0.936 60.138 61.300 -0.378 0.000 1.032 566 I CB 1.765 39.563 38.000 -0.338 0.000 1.229 566 I HN 0.289 nan 8.210 nan 0.000 0.435 567 Y N 2.079 122.265 120.300 -0.190 0.000 2.338 567 Y HA 0.466 5.017 4.550 0.002 0.000 0.328 567 Y C -0.205 175.603 175.900 -0.152 0.000 0.965 567 Y CA -0.425 57.588 58.100 -0.145 0.000 1.208 567 Y CB 1.575 39.869 38.460 -0.276 0.000 1.132 567 Y HN 0.556 nan 8.280 nan 0.000 0.469 568 Q N 3.121 122.929 119.800 0.013 0.000 2.293 568 Q HA 0.236 4.578 4.340 0.002 0.000 0.261 568 Q C -0.458 175.571 176.000 0.048 0.000 0.960 568 Q CA -0.915 54.870 55.803 -0.029 0.000 0.882 568 Q CB 1.438 30.155 28.738 -0.035 0.000 1.275 568 Q HN 0.692 nan 8.270 nan 0.000 0.445 569 Q N 2.777 122.561 119.800 -0.027 0.000 2.368 569 Q HA -0.088 4.254 4.340 0.002 0.000 0.331 569 Q C -0.706 175.384 176.000 0.150 0.000 1.086 569 Q CA 0.002 55.830 55.803 0.041 0.000 1.031 569 Q CB 0.446 29.152 28.738 -0.052 0.000 1.125 569 Q HN 0.563 nan 8.270 nan 0.000 0.389 570 L N 6.147 127.470 121.223 0.166 0.000 2.499 570 L HA 0.073 4.414 4.340 0.002 0.000 0.273 570 L C -1.104 175.943 176.870 0.295 0.000 1.195 570 L CA 1.014 55.954 54.840 0.166 0.000 0.882 570 L CB 0.350 42.455 42.059 0.076 0.000 1.133 570 L HN 0.694 nan 8.230 nan 0.000 0.483 571 W N 7.044 128.387 121.300 0.073 0.000 2.055 571 W HA 0.211 4.873 4.660 0.003 0.000 0.291 571 W C -1.314 175.301 176.519 0.161 0.000 1.037 571 W CA -1.065 56.339 57.345 0.098 0.000 1.061 571 W CB 0.871 30.394 29.460 0.106 0.000 0.994 571 W HN 0.461 nan 8.180 nan 0.000 0.273 572 C N 3.877 123.250 119.300 0.121 0.000 2.662 572 C HA 0.239 4.701 4.460 0.002 0.000 0.420 572 C C 1.491 176.581 174.990 0.165 0.000 1.314 572 C CA -0.200 58.880 59.018 0.102 0.000 1.963 572 C CB -0.231 27.505 27.740 -0.007 0.000 2.686 572 C HN 0.390 nan 8.230 nan 0.000 0.609 573 L N 5.397 126.741 121.223 0.201 0.000 2.506 573 L HA 0.149 4.490 4.340 0.002 0.000 0.281 573 L C -1.448 175.581 176.870 0.265 0.000 1.228 573 L CA -0.615 54.382 54.840 0.261 0.000 0.850 573 L CB 0.157 42.363 42.059 0.245 0.000 1.110 573 L HN 0.509 nan 8.230 nan 0.000 0.496 574 P HA 0.110 nan 4.420 nan 0.000 0.278 574 P C -1.262 176.094 177.300 0.094 0.000 1.238 574 P CA -0.492 62.675 63.100 0.112 0.000 0.794 574 P CB 1.104 32.842 31.700 0.062 0.000 0.955 575 K N 2.049 122.437 120.400 -0.021 0.000 2.293 575 K HA 0.457 4.778 4.320 0.002 0.000 0.267 575 K C -1.402 175.119 176.600 -0.132 0.000 1.010 575 K CA -0.712 55.427 56.287 -0.246 0.000 0.875 575 K CB 0.822 33.015 32.500 -0.512 0.000 1.106 575 K HN 0.219 nan 8.250 nan 0.000 0.450 576 V N 3.776 123.639 119.914 -0.085 0.000 2.577 576 V HA 0.160 4.281 4.120 0.002 0.000 0.303 576 V C -0.933 175.248 176.094 0.145 0.000 1.042 576 V CA -0.823 61.510 62.300 0.055 0.000 0.872 576 V CB 1.599 33.510 31.823 0.147 0.000 0.998 576 V HN 0.961 nan 8.190 nan 0.000 0.423 577 D N 3.790 124.247 120.400 0.094 0.000 2.812 577 D HA -0.123 4.518 4.640 0.002 0.000 0.237 577 D C 1.164 177.455 176.300 -0.014 0.000 1.162 577 D CA 1.745 55.777 54.000 0.053 0.000 0.740 577 D CB -0.939 39.926 40.800 0.108 0.000 1.000 577 D HN 1.538 nan 8.370 nan 0.000 0.416 578 G N 0.298 109.061 108.800 -0.061 0.000 2.356 578 G HA2 -0.336 3.625 3.960 0.002 0.000 0.296 578 G HA3 -0.336 3.625 3.960 0.002 0.000 0.296 578 G C 0.127 174.965 174.900 -0.105 0.000 1.022 578 G CA 0.998 46.041 45.100 -0.096 0.000 0.961 578 G HN 0.556 nan 8.290 nan 0.000 0.510 579 K N -1.453 118.858 120.400 -0.149 0.000 2.578 579 K HA 0.275 4.596 4.320 0.002 0.000 0.269 579 K C -1.292 175.183 176.600 -0.209 0.000 0.941 579 K CA -0.855 55.363 56.287 -0.116 0.000 0.847 579 K CB 1.484 33.998 32.500 0.024 0.000 1.397 579 K HN 0.074 nan 8.250 nan 0.000 0.422 580 Y N 2.849 123.141 120.300 -0.012 0.000 2.425 580 Y HA 0.252 4.804 4.550 0.002 0.000 0.347 580 Y C 0.497 176.364 175.900 -0.054 0.000 0.976 580 Y CA -0.665 57.422 58.100 -0.022 0.000 1.190 580 Y CB 0.531 38.987 38.460 -0.008 0.000 1.136 580 Y HN 0.193 nan 8.280 nan 0.000 0.517 581 I N 4.009 124.593 120.570 0.023 0.000 2.428 581 I HA 0.268 4.439 4.170 0.002 0.000 0.296 581 I C -0.215 175.908 176.117 0.010 0.000 0.985 581 I CA -0.678 60.570 61.300 -0.086 0.000 1.260 581 I CB 1.589 39.404 38.000 -0.308 0.000 1.389 581 I HN 0.617 nan 8.210 nan 0.000 0.484 582 Q N 5.067 124.871 119.800 0.006 0.000 2.347 582 Q HA 0.535 4.876 4.340 0.002 0.000 0.271 582 Q C -1.946 174.068 176.000 0.023 0.000 1.064 582 Q CA -0.612 55.233 55.803 0.071 0.000 0.800 582 Q CB 2.672 31.488 28.738 0.129 0.000 1.304 582 Q HN 0.457 nan 8.270 nan 0.000 0.438 583 V N 2.778 122.723 119.914 0.052 0.000 2.509 583 V HA 0.427 4.549 4.120 0.002 0.000 0.284 583 V C -0.311 175.843 176.094 0.099 0.000 1.047 583 V CA -0.485 61.837 62.300 0.037 0.000 0.952 583 V CB 1.166 32.993 31.823 0.006 0.000 0.988 583 V HN 0.866 nan 8.190 nan 0.000 0.469 584 C N 3.533 122.828 119.300 -0.009 0.000 2.498 584 C HA 0.809 5.271 4.460 0.002 0.000 0.316 584 C C 0.374 175.248 174.990 -0.194 0.000 1.209 584 C CA -0.560 58.393 59.018 -0.108 0.000 1.518 584 C CB 1.575 29.149 27.740 -0.276 0.000 2.147 584 C HN 1.013 nan 8.230 nan 0.000 0.483 585 T N -0.092 114.354 114.554 -0.180 0.000 2.876 585 T HA 0.763 5.115 4.350 0.002 0.000 0.289 585 T C -0.848 173.602 174.700 -0.417 0.000 1.014 585 T CA -0.380 61.575 62.100 -0.241 0.000 0.986 585 T CB 0.949 69.824 68.868 0.013 0.000 1.021 585 T HN 0.307 nan 8.240 nan 0.000 0.458 586 F N 1.742 121.522 119.950 -0.282 0.000 2.399 586 F HA 0.618 5.146 4.527 0.002 0.000 0.328 586 F C 1.231 176.906 175.800 -0.208 0.000 1.084 586 F CA -0.529 57.336 58.000 -0.225 0.000 1.053 586 F CB 1.859 40.700 39.000 -0.264 0.000 1.209 586 F HN 0.826 nan 8.300 nan 0.000 0.502 587 T N -0.378 114.253 114.554 0.128 0.000 2.812 587 T HA 0.738 5.090 4.350 0.002 0.000 0.282 587 T C -1.123 173.632 174.700 0.092 0.000 0.990 587 T CA -0.763 61.357 62.100 0.033 0.000 0.960 587 T CB 1.088 69.953 68.868 -0.006 0.000 0.948 587 T HN 0.339 nan 8.240 nan 0.000 0.438 588 V N 3.069 122.999 119.914 0.026 0.000 2.444 588 V HA 0.677 4.798 4.120 0.002 0.000 0.294 588 V C 1.244 177.328 176.094 -0.016 0.000 1.022 588 V CA 0.091 62.404 62.300 0.021 0.000 0.850 588 V CB 0.973 32.796 31.823 0.000 0.000 0.992 588 V HN 1.421 nan 8.190 nan 0.000 0.426 589 G N 3.728 112.528 108.800 0.001 0.000 2.212 589 G HA2 -0.029 3.932 3.960 0.002 0.000 0.267 589 G HA3 -0.029 3.932 3.960 0.002 0.000 0.267 589 G C 1.209 176.135 174.900 0.044 0.000 1.002 589 G CA 1.076 46.191 45.100 0.024 0.000 0.729 589 G HN 2.282 nan 8.290 nan 0.000 0.517 590 G N -1.823 106.956 108.800 -0.036 0.000 2.232 590 G HA2 -0.240 3.722 3.960 0.002 0.000 0.226 590 G HA3 -0.240 3.722 3.960 0.002 0.000 0.226 590 G C 0.067 174.776 174.900 -0.319 0.000 0.996 590 G CA 0.522 45.459 45.100 -0.272 0.000 0.626 590 G HN 1.102 nan 8.290 nan 0.000 0.509 591 N N -0.635 117.994 118.700 -0.118 0.000 2.328 591 N HA 0.467 5.208 4.740 0.002 0.000 0.299 591 N C -0.350 175.185 175.510 0.042 0.000 1.179 591 N CA -0.662 52.378 53.050 -0.017 0.000 0.793 591 N CB 1.248 39.746 38.487 0.018 0.000 1.366 591 N HN 0.217 nan 8.380 nan 0.000 0.493 592 Y N 0.253 120.541 120.300 -0.020 0.000 3.059 592 Y HA 0.003 4.554 4.550 0.002 0.000 0.343 592 Y C 1.308 177.229 175.900 0.036 0.000 1.273 592 Y CA 1.185 59.292 58.100 0.011 0.000 1.572 592 Y CB 0.320 38.786 38.460 0.011 0.000 1.228 592 Y HN 0.699 nan 8.280 nan 0.000 0.610 593 G N 2.342 110.869 108.800 -0.455 0.000 3.581 593 G HA2 0.490 4.451 3.960 0.002 0.000 0.248 593 G HA3 0.490 4.451 3.960 0.002 0.000 0.248 593 G C 0.018 174.751 174.900 -0.279 0.000 1.037 593 G CA 0.275 45.257 45.100 -0.198 0.000 0.902 593 G HN 1.328 nan 8.290 nan 0.000 0.512 594 G N -1.130 107.184 108.800 -0.810 0.000 2.337 594 G HA2 0.477 4.438 3.960 0.002 0.000 0.298 594 G HA3 0.477 4.438 3.960 0.002 0.000 0.298 594 G C -1.406 173.351 174.900 -0.239 0.000 1.335 594 G CA 0.003 44.936 45.100 -0.279 0.000 0.875 594 G HN 0.558 nan 8.290 nan 0.000 0.579 595 T N -0.788 113.803 114.554 0.062 0.000 2.900 595 T HA 0.743 5.094 4.350 0.002 0.000 0.303 595 T C -0.388 174.326 174.700 0.024 0.000 1.142 595 T CA 0.140 62.252 62.100 0.019 0.000 1.007 595 T CB 1.201 70.121 68.868 0.087 0.000 1.156 595 T HN 2.063 nan 8.240 nan 0.000 0.490 596 C N 1.349 120.616 119.300 -0.055 0.000 3.318 596 C HA 0.883 5.344 4.460 0.002 0.000 0.322 596 C C -1.691 173.254 174.990 -0.075 0.000 1.398 596 C CA -1.108 57.883 59.018 -0.045 0.000 1.339 596 C CB -0.106 27.633 27.740 -0.002 0.000 1.668 596 C HN 0.930 nan 8.230 nan 0.000 0.462 597 L N 1.601 122.782 121.223 -0.069 0.000 2.330 597 L HA 0.774 5.115 4.340 0.002 0.000 0.271 597 L C -0.202 176.631 176.870 -0.060 0.000 1.013 597 L CA -0.660 54.133 54.840 -0.079 0.000 0.816 597 L CB 1.539 43.533 42.059 -0.108 0.000 1.287 597 L HN 0.674 nan 8.230 nan 0.000 0.435 598 R N 1.279 121.747 120.500 -0.054 0.000 2.532 598 R HA 0.645 4.986 4.340 0.002 0.000 0.297 598 R C -0.565 175.721 176.300 -0.024 0.000 0.984 598 R CA -0.705 55.380 56.100 -0.025 0.000 0.884 598 R CB 1.968 32.259 30.300 -0.014 0.000 1.182 598 R HN 0.812 nan 8.270 nan 0.000 0.442 599 G N 0.799 109.597 108.800 -0.004 0.000 2.524 599 G HA2 0.543 4.504 3.960 0.002 0.000 0.310 599 G HA3 0.543 4.504 3.960 0.002 0.000 0.310 599 G C -1.293 173.637 174.900 0.049 0.000 1.279 599 G CA -0.127 44.980 45.100 0.012 0.000 0.974 599 G HN 0.432 nan 8.290 nan 0.000 0.484 600 D N 0.070 120.525 120.400 0.091 0.000 2.609 600 D HA 0.183 4.825 4.640 0.002 0.000 0.239 600 D C 0.234 176.644 176.300 0.184 0.000 1.229 600 D CA -0.428 53.633 54.000 0.102 0.000 0.808 600 D CB 2.463 43.302 40.800 0.066 0.000 1.448 600 D HN 0.234 nan 8.370 nan 0.000 0.433 601 E N -0.224 120.062 120.200 0.143 0.000 2.208 601 E HA 0.014 4.366 4.350 0.002 0.000 0.193 601 E C 0.787 177.557 176.600 0.282 0.000 0.988 601 E CA 0.554 57.059 56.400 0.175 0.000 0.828 601 E CB 0.041 29.797 29.700 0.093 0.000 0.763 601 E HN 0.373 nan 8.360 nan 0.000 0.478 602 S N -0.937 114.849 115.700 0.144 0.000 2.718 602 S HA 0.333 4.804 4.470 0.002 0.000 0.300 602 S C 0.875 175.271 174.600 -0.340 0.000 1.117 602 S CA -0.786 57.388 58.200 -0.042 0.000 1.002 602 S CB 0.961 64.123 63.200 -0.062 0.000 1.092 602 S HN 0.069 nan 8.310 nan 0.000 0.542 603 L N 0.449 121.315 121.223 -0.596 0.000 2.465 603 L HA 0.144 4.485 4.340 0.002 0.000 0.224 603 L C -0.142 176.529 176.870 -0.330 0.000 1.145 603 L CA 0.344 54.779 54.840 -0.674 0.000 0.834 603 L CB -0.108 41.638 42.059 -0.520 0.000 0.944 603 L HN 0.453 nan 8.230 nan 0.000 0.451 604 V N 1.402 121.179 119.914 -0.228 0.000 2.357 604 V HA 0.252 4.373 4.120 0.002 0.000 0.284 604 V C 0.481 176.509 176.094 -0.110 0.000 1.018 604 V CA -0.730 61.468 62.300 -0.171 0.000 0.841 604 V CB 1.827 33.563 31.823 -0.145 0.000 0.991 604 V HN -0.048 nan 8.190 nan 0.000 0.437 605 I N 5.098 125.608 120.570 -0.100 0.000 2.696 605 I HA 0.351 4.522 4.170 0.002 0.000 0.284 605 I C 0.446 176.531 176.117 -0.053 0.000 1.129 605 I CA 0.244 61.512 61.300 -0.053 0.000 1.410 605 I CB 0.643 38.620 38.000 -0.038 0.000 1.399 605 I HN 0.660 nan 8.210 nan 0.000 0.579 606 K N 3.566 123.949 120.400 -0.030 0.000 2.439 606 K HA 0.333 4.654 4.320 0.002 0.000 0.260 606 K C 0.607 177.199 176.600 -0.012 0.000 1.032 606 K CA -0.963 55.310 56.287 -0.023 0.000 0.882 606 K CB 1.993 34.485 32.500 -0.014 0.000 1.420 606 K HN 0.241 nan 8.250 nan 0.000 0.455 607 K N 1.465 121.860 120.400 -0.008 0.000 2.032 607 K HA -0.250 4.071 4.320 0.002 0.000 0.218 607 K C 1.543 178.146 176.600 0.004 0.000 1.054 607 K CA 2.405 58.689 56.287 -0.006 0.000 0.941 607 K CB 0.050 32.547 32.500 -0.004 0.000 0.720 607 K HN 0.616 nan 8.250 nan 0.000 0.449 608 E N 0.690 120.894 120.200 0.007 0.000 2.418 608 E HA -0.029 4.323 4.350 0.002 0.000 0.197 608 E C 0.220 176.833 176.600 0.022 0.000 1.026 608 E CA 0.253 56.662 56.400 0.016 0.000 0.862 608 E CB -0.305 29.402 29.700 0.012 0.000 0.799 608 E HN 0.005 nan 8.360 nan 0.000 0.518 609 S N 2.211 117.920 115.700 0.017 0.000 2.599 609 S HA -0.033 4.438 4.470 0.002 0.000 0.303 609 S C 0.145 174.763 174.600 0.029 0.000 1.267 609 S CA 0.161 58.374 58.200 0.021 0.000 1.055 609 S CB 0.275 63.482 63.200 0.012 0.000 0.790 609 S HN 0.206 nan 8.310 nan 0.000 0.500 610 D N 1.175 121.596 120.400 0.034 0.000 2.383 610 D HA 0.274 4.915 4.640 0.002 0.000 0.248 610 D C 0.162 176.479 176.300 0.028 0.000 1.170 610 D CA -0.243 53.781 54.000 0.040 0.000 0.977 610 D CB 0.452 41.279 40.800 0.045 0.000 1.120 610 D HN 0.205 nan 8.370 nan 0.000 0.481 611 I N 1.703 122.289 120.570 0.026 0.000 2.304 611 I HA 0.113 4.285 4.170 0.002 0.000 0.291 611 I C 0.407 176.501 176.117 -0.038 0.000 1.018 611 I CA -0.455 60.842 61.300 -0.006 0.000 1.260 611 I CB 0.467 38.466 38.000 -0.001 0.000 1.390 611 I HN 0.035 nan 8.210 nan 0.000 0.475 612 E N 7.674 127.857 120.200 -0.028 0.000 2.227 612 E HA 0.373 4.724 4.350 0.002 0.000 0.282 612 E C -2.318 174.216 176.600 -0.111 0.000 1.015 612 E CA -2.123 54.281 56.400 0.007 0.000 0.823 612 E CB 0.905 30.715 29.700 0.183 0.000 1.081 612 E HN 0.255 nan 8.360 nan 0.000 0.396 613 P HA -0.026 nan 4.420 nan 0.000 0.264 613 P C -0.629 176.506 177.300 -0.275 0.000 1.183 613 P CA -0.020 62.681 63.100 -0.665 0.000 0.763 613 P CB 0.337 31.057 31.700 -1.633 0.000 0.807 614 L N 5.232 126.308 121.223 -0.244 0.000 2.381 614 L HA 0.604 4.946 4.340 0.002 0.000 0.274 614 L C -1.284 175.509 176.870 -0.129 0.000 0.988 614 L CA -0.493 54.297 54.840 -0.084 0.000 0.824 614 L CB 1.395 43.410 42.059 -0.073 0.000 1.263 614 L HN 0.140 nan 8.230 nan 0.000 0.410 615 I N 4.861 125.405 120.570 -0.043 0.000 2.465 615 I HA 0.489 4.660 4.170 0.002 0.000 0.291 615 I C -0.659 175.342 176.117 -0.193 0.000 1.014 615 I CA -0.402 60.791 61.300 -0.178 0.000 1.093 615 I CB 2.238 40.139 38.000 -0.165 0.000 1.267 615 I HN 0.309 nan 8.210 nan 0.000 0.431 616 V N 7.133 126.764 119.914 -0.472 0.000 2.465 616 V HA 0.512 4.634 4.120 0.002 0.000 0.279 616 V C -0.407 175.556 176.094 -0.218 0.000 1.045 616 V CA -0.554 61.473 62.300 -0.454 0.000 0.938 616 V CB 1.596 32.873 31.823 -0.909 0.000 0.986 616 V HN 0.519 nan 8.190 nan 0.000 0.467 617 V N 2.805 122.704 119.914 -0.025 0.000 2.540 617 V HA 0.659 4.780 4.120 0.002 0.000 0.302 617 V C -0.326 175.834 176.094 0.109 0.000 1.035 617 V CA -0.992 61.360 62.300 0.086 0.000 0.873 617 V CB 1.489 33.372 31.823 0.101 0.000 0.992 617 V HN 0.802 nan 8.190 nan 0.000 0.428 618 K N 0.000 120.486 120.400 0.144 0.000 2.780 618 K HA 0.000 4.321 4.320 0.002 0.000 0.191 618 K CA 0.000 56.360 56.287 0.122 0.000 0.838 618 K CB 0.000 32.581 32.500 0.135 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543