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 1wb2_1_A DATA FIRST_RESID -1 DATA SEQUENCE PHMDFKNINL GIFGHIDHGK TTLSKVLTEI ASXXXXXXXX XXXXXXXXXX DATA SEQUENCE XGFSAFKLEN YRITLVDAPG HADLIRAVVS AADIIDLALI VVDAKEGPKT DATA SEQUENCE QTGEHMLILD HFNIPIIVVI TKSDNAGTEE IKRTEMIMKS ILQSTHNLKN DATA SEQUENCE SSIIPISAKT GFGVDELKNL IITTLNNAEI IRNTESYFKM PLDHAFPIKG DATA SEQUENCE AGTVVTGTIN KGIVKVGDEL KVLPINMSTK VRSIQYFKES VMEAKAGDRV DATA SEQUENCE GMAIQGVDAK QIYRGXILTS KDTKLQTVDK IVAKIKISDI FKYNLTPKMK DATA SEQUENCE VHLNVGMLIV PAVAVPFKKV TFGKTEENII LNEVISGNEX YXAFELEEKV DATA SEQUENCE LAEVGDRVLI TRLDLPPTTL RIXGHGLIEE FKPIKDLNIK KEVLREGKVK DATA SEQUENCE IDKGRTVIDG LAQSKVAAEK LIGEEISIEG KDIVGKIKGT FGTKGLLTAE DATA SEQUENCE FSGNVENRDK VILNRLRRWG 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 -1 P HA 0.000 nan 4.420 nan 0.000 0.216 -1 P C 0.000 177.359 177.300 0.098 0.000 1.155 -1 P CA 0.000 63.134 63.100 0.057 0.000 0.800 -1 P CB 0.000 31.715 31.700 0.026 0.000 0.726 0 H N 1.979 121.057 119.070 0.012 0.000 2.640 0 H HA 0.465 5.021 4.556 -0.001 0.000 0.297 0 H C 0.028 175.372 175.328 0.027 0.000 1.073 0 H CA -0.339 55.723 56.048 0.024 0.000 1.305 0 H CB 0.540 30.316 29.762 0.022 0.000 1.404 0 H HN 0.393 nan 8.280 nan 0.000 0.459 1 M N 4.907 124.327 119.600 -0.300 0.000 2.292 1 M HA 0.093 4.573 4.480 -0.001 0.000 0.342 1 M C -0.815 175.292 176.300 -0.321 0.000 1.538 1 M CA -0.169 54.980 55.300 -0.250 0.000 1.163 1 M CB -0.037 32.473 32.600 -0.150 0.000 1.823 1 M HN 0.630 nan 8.290 nan 0.000 0.462 2 D N 4.388 124.659 120.400 -0.216 0.000 2.345 2 D HA 0.269 4.909 4.640 -0.001 0.000 0.247 2 D C -0.570 175.712 176.300 -0.030 0.000 1.108 2 D CA 0.214 54.158 54.000 -0.093 0.000 0.894 2 D CB 0.683 41.449 40.800 -0.057 0.000 1.203 2 D HN 0.351 nan 8.370 nan 0.000 0.430 3 F N 1.135 120.978 119.950 -0.178 0.000 2.291 3 F HA 0.429 4.956 4.527 -0.001 0.000 0.305 3 F C 0.642 176.310 175.800 -0.221 0.000 1.171 3 F CA -0.319 57.566 58.000 -0.192 0.000 1.090 3 F CB 0.626 39.523 39.000 -0.171 0.000 1.436 3 F HN -0.025 nan 8.300 nan 0.000 0.509 4 K N 1.288 121.624 120.400 -0.106 0.000 2.581 4 K HA 0.267 4.586 4.320 -0.001 0.000 0.249 4 K C -1.696 174.839 176.600 -0.108 0.000 0.966 4 K CA -0.593 55.577 56.287 -0.195 0.000 0.811 4 K CB 0.552 32.781 32.500 -0.452 0.000 1.223 4 K HN 0.515 nan 8.250 nan 0.000 0.438 5 N N 5.856 124.518 118.700 -0.063 0.000 2.472 5 N HA 0.397 5.136 4.740 -0.001 0.000 0.277 5 N C -0.297 175.222 175.510 0.015 0.000 1.081 5 N CA -0.286 52.752 53.050 -0.020 0.000 0.973 5 N CB 1.085 39.536 38.487 -0.061 0.000 1.105 5 N HN 0.386 nan 8.380 nan 0.000 0.470 6 I N 0.962 121.571 120.570 0.065 0.000 2.994 6 I HA 0.332 4.502 4.170 -0.001 0.000 0.306 6 I C -0.529 175.643 176.117 0.093 0.000 1.195 6 I CA -0.732 60.618 61.300 0.084 0.000 1.001 6 I CB 1.962 40.038 38.000 0.128 0.000 1.244 6 I HN 0.359 nan 8.210 nan 0.000 0.437 7 N N 2.429 121.181 118.700 0.086 0.000 2.335 7 N HA 0.830 5.569 4.740 -0.001 0.000 0.304 7 N C -1.296 174.274 175.510 0.100 0.000 1.135 7 N CA -0.561 52.548 53.050 0.099 0.000 0.817 7 N CB 2.697 41.234 38.487 0.083 0.000 1.294 7 N HN 0.563 nan 8.380 nan 0.000 0.497 8 L N 0.127 121.418 121.223 0.114 0.000 2.516 8 L HA 0.729 5.068 4.340 -0.001 0.000 0.267 8 L C -0.519 176.401 176.870 0.082 0.000 0.957 8 L CA -0.414 54.498 54.840 0.119 0.000 0.860 8 L CB 1.482 43.631 42.059 0.151 0.000 1.265 8 L HN 0.594 nan 8.230 nan 0.000 0.403 9 G N 4.737 113.599 108.800 0.102 0.000 2.425 9 G HA2 0.556 4.516 3.960 -0.001 0.000 0.302 9 G HA3 0.556 4.516 3.960 -0.001 0.000 0.302 9 G C -0.445 174.353 174.900 -0.169 0.000 1.159 9 G CA -0.463 44.578 45.100 -0.098 0.000 0.865 9 G HN 0.466 nan 8.290 nan 0.000 0.515 10 I N 2.236 122.523 120.570 -0.472 0.000 2.859 10 I HA 0.255 4.425 4.170 -0.001 0.000 0.296 10 I C -0.566 175.319 176.117 -0.388 0.000 1.300 10 I CA -0.980 60.162 61.300 -0.262 0.000 1.020 10 I CB -0.552 37.346 38.000 -0.169 0.000 1.823 10 I HN 0.176 nan 8.210 nan 0.000 0.599 11 F N 2.013 121.900 119.950 -0.104 0.000 2.403 11 F HA 0.694 5.221 4.527 -0.001 0.000 0.320 11 F C 1.299 176.906 175.800 -0.321 0.000 1.176 11 F CA -0.117 57.696 58.000 -0.312 0.000 1.206 11 F CB 0.839 39.671 39.000 -0.280 0.000 1.235 11 F HN 0.422 nan 8.300 nan 0.000 0.565 12 G N -0.495 108.063 108.800 -0.404 0.000 2.358 12 G HA2 0.267 4.227 3.960 -0.001 0.000 0.301 12 G HA3 0.267 4.227 3.960 -0.001 0.000 0.301 12 G C -2.095 172.808 174.900 0.005 0.000 1.539 12 G CA -1.177 43.890 45.100 -0.055 0.000 0.893 12 G HN 0.887 nan 8.290 nan 0.000 0.636 13 H N 0.048 119.116 119.070 -0.004 0.000 2.745 13 H HA 0.521 5.077 4.556 -0.001 0.000 0.373 13 H C 1.136 176.363 175.328 -0.169 0.000 1.226 13 H CA 0.223 56.154 56.048 -0.196 0.000 1.435 13 H CB 0.795 30.172 29.762 -0.642 0.000 1.461 13 H HN 0.637 nan 8.280 nan 0.000 0.616 14 I N 2.055 122.079 120.570 -0.912 0.000 2.752 14 I HA -0.086 4.083 4.170 -0.001 0.000 0.287 14 I C 0.314 176.345 176.117 -0.145 0.000 1.188 14 I CA 0.956 61.993 61.300 -0.438 0.000 1.427 14 I CB 0.126 37.860 38.000 -0.445 0.000 1.365 14 I HN 1.064 nan 8.210 nan 0.000 0.585 15 D N 3.270 123.657 120.400 -0.022 0.000 3.077 15 D HA -0.292 4.347 4.640 -0.001 0.000 0.217 15 D C 0.932 177.337 176.300 0.175 0.000 1.162 15 D CA 1.624 55.662 54.000 0.063 0.000 0.943 15 D CB -1.109 39.730 40.800 0.065 0.000 1.122 15 D HN 0.835 nan 8.370 nan 0.000 0.413 16 H N -1.739 117.363 119.070 0.053 0.000 2.470 16 H HA 0.228 4.783 4.556 -0.001 0.000 0.289 16 H C 2.000 177.343 175.328 0.025 0.000 1.033 16 H CA 0.924 57.008 56.048 0.061 0.000 1.331 16 H CB 0.413 30.229 29.762 0.090 0.000 1.414 16 H HN 0.349 nan 8.280 nan 0.000 0.545 17 G N -0.271 108.600 108.800 0.117 0.000 2.902 17 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.215 17 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.215 17 G C 0.941 175.849 174.900 0.013 0.000 0.976 17 G CA 0.125 45.249 45.100 0.040 0.000 0.794 17 G HN 0.164 nan 8.290 nan 0.000 0.557 18 K N 0.803 121.213 120.400 0.017 0.000 2.031 18 K HA -0.276 4.043 4.320 -0.001 0.000 0.228 18 K C 2.872 179.444 176.600 -0.047 0.000 1.050 18 K CA 3.237 59.508 56.287 -0.027 0.000 0.980 18 K CB -0.728 31.745 32.500 -0.046 0.000 0.738 18 K HN 0.590 nan 8.250 nan 0.000 0.451 19 T N -1.054 113.475 114.554 -0.041 0.000 2.595 19 T HA -0.204 4.145 4.350 -0.001 0.000 0.264 19 T C 2.051 176.721 174.700 -0.051 0.000 1.058 19 T CA 2.166 64.236 62.100 -0.049 0.000 1.166 19 T CB -1.287 67.559 68.868 -0.038 0.000 0.863 19 T HN 0.218 nan 8.240 nan 0.000 0.415 20 T N 2.786 117.319 114.554 -0.035 0.000 2.620 20 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 20 T C 1.817 176.488 174.700 -0.048 0.000 1.044 20 T CA 1.653 63.733 62.100 -0.034 0.000 1.161 20 T CB -0.853 68.004 68.868 -0.019 0.000 0.862 20 T HN 0.246 nan 8.240 nan 0.000 0.438 21 L N 1.807 123.003 121.223 -0.045 0.000 1.941 21 L HA -0.227 4.112 4.340 -0.001 0.000 0.224 21 L C 2.721 179.528 176.870 -0.105 0.000 1.081 21 L CA 2.698 57.504 54.840 -0.057 0.000 0.784 21 L CB -1.115 40.919 42.059 -0.043 0.000 0.894 21 L HN 0.452 nan 8.230 nan 0.000 0.436 22 S N -1.041 114.586 115.700 -0.123 0.000 2.400 22 S HA -0.329 4.140 4.470 -0.001 0.000 0.234 22 S C 1.971 176.454 174.600 -0.194 0.000 1.049 22 S CA 1.763 59.851 58.200 -0.186 0.000 1.039 22 S CB -0.845 62.267 63.200 -0.146 0.000 0.856 22 S HN 0.514 nan 8.310 nan 0.000 0.465 23 K N 0.787 121.111 120.400 -0.127 0.000 1.991 23 K HA -0.026 4.293 4.320 -0.001 0.000 0.212 23 K C 1.982 178.508 176.600 -0.122 0.000 1.049 23 K CA 1.695 57.918 56.287 -0.107 0.000 0.932 23 K CB -0.744 31.714 32.500 -0.070 0.000 0.717 23 K HN 0.315 nan 8.250 nan 0.000 0.441 24 V N 1.840 121.693 119.914 -0.103 0.000 3.330 24 V HA -0.163 3.956 4.120 -0.001 0.000 0.273 24 V C 1.753 177.770 176.094 -0.129 0.000 1.179 24 V CA 1.252 63.500 62.300 -0.086 0.000 1.174 24 V CB -0.634 31.159 31.823 -0.051 0.000 0.794 24 V HN 0.259 nan 8.190 nan 0.000 0.527 25 L N -1.762 119.306 121.223 -0.259 0.000 2.500 25 L HA 0.072 4.411 4.340 -0.001 0.000 0.219 25 L C 2.272 178.784 176.870 -0.597 0.000 1.057 25 L CA 0.709 55.249 54.840 -0.499 0.000 0.854 25 L CB -0.095 41.452 42.059 -0.854 0.000 1.078 25 L HN 0.248 nan 8.230 nan 0.000 0.480 26 T N -0.546 113.756 114.554 -0.420 0.000 3.000 26 T HA -0.127 4.222 4.350 -0.001 0.000 0.233 26 T C 1.544 176.194 174.700 -0.083 0.000 1.036 26 T CA 0.941 62.904 62.100 -0.228 0.000 1.333 26 T CB -0.300 68.464 68.868 -0.172 0.000 1.048 26 T HN 0.399 nan 8.240 nan 0.000 0.425 27 E N 1.931 122.085 120.200 -0.076 0.000 2.245 27 E HA -0.266 4.083 4.350 -0.001 0.000 0.217 27 E C 1.212 177.801 176.600 -0.019 0.000 1.069 27 E CA 1.925 58.299 56.400 -0.042 0.000 0.877 27 E CB -0.901 28.773 29.700 -0.045 0.000 0.757 27 E HN 0.624 nan 8.360 nan 0.000 0.464 28 I N -2.207 118.355 120.570 -0.015 0.000 3.832 28 I HA 0.545 4.715 4.170 -0.001 0.000 0.324 28 I C 0.800 176.950 176.117 0.054 0.000 1.447 28 I CA 0.070 61.379 61.300 0.014 0.000 1.242 28 I CB 0.759 38.766 38.000 0.012 0.000 1.212 28 I HN 0.267 nan 8.210 nan 0.000 0.415 29 A N -0.031 122.826 122.820 0.063 0.000 1.546 29 A HA 0.525 4.845 4.320 -0.001 0.000 0.212 29 A C 0.836 178.471 177.584 0.085 0.000 1.754 29 A CA 0.634 52.745 52.037 0.123 0.000 1.318 29 A CB -0.260 18.887 19.000 0.245 0.000 1.228 29 A HN 0.440 nan 8.150 nan 0.000 0.426 51 F N 1.604 121.522 119.950 -0.053 0.000 2.538 51 F HA 0.403 4.929 4.527 -0.001 0.000 0.390 51 F C 0.665 176.464 175.800 -0.002 0.000 1.448 51 F CA -1.047 56.947 58.000 -0.009 0.000 1.115 51 F CB 0.194 39.179 39.000 -0.026 0.000 1.268 51 F HN -0.041 nan 8.300 nan 0.000 0.515 52 S N 1.590 117.359 115.700 0.115 0.000 2.585 52 S HA 0.813 5.282 4.470 -0.001 0.000 0.273 52 S C 0.272 174.965 174.600 0.155 0.000 1.339 52 S CA -0.034 58.215 58.200 0.081 0.000 1.028 52 S CB 1.418 64.621 63.200 0.005 0.000 0.906 52 S HN 0.527 nan 8.310 nan 0.000 0.528 53 A N 1.586 124.518 122.820 0.187 0.000 2.601 53 A HA 0.822 5.142 4.320 -0.001 0.000 0.291 53 A C -1.447 176.444 177.584 0.512 0.000 1.075 53 A CA -1.043 51.228 52.037 0.391 0.000 0.671 53 A CB 1.034 20.283 19.000 0.414 0.000 1.277 53 A HN 1.131 nan 8.150 nan 0.000 0.417 54 F N -0.631 119.423 119.950 0.174 0.000 2.639 54 F HA 0.632 5.158 4.527 -0.001 0.000 0.320 54 F C -0.658 175.257 175.800 0.192 0.000 1.128 54 F CA -1.061 57.033 58.000 0.156 0.000 1.037 54 F CB 1.168 40.225 39.000 0.094 0.000 1.288 54 F HN 0.485 nan 8.300 nan 0.000 0.463 55 K N 3.954 124.468 120.400 0.189 0.000 2.154 55 K HA 0.688 5.007 4.320 -0.001 0.000 0.264 55 K C -1.052 175.529 176.600 -0.032 0.000 1.008 55 K CA -0.726 55.624 56.287 0.106 0.000 0.937 55 K CB 1.693 34.377 32.500 0.306 0.000 1.002 55 K HN 0.676 nan 8.250 nan 0.000 0.469 56 L N 2.131 123.309 121.223 -0.076 0.000 2.491 56 L HA 0.159 4.498 4.340 -0.001 0.000 0.267 56 L C -0.427 176.428 176.870 -0.025 0.000 0.971 56 L CA -0.448 54.346 54.840 -0.077 0.000 0.857 56 L CB 1.774 43.728 42.059 -0.175 0.000 1.226 56 L HN 0.879 nan 8.230 nan 0.000 0.408 57 E N 4.876 125.051 120.200 -0.042 0.000 2.024 57 E HA -0.331 4.019 4.350 -0.001 0.000 0.163 57 E C 0.822 177.353 176.600 -0.114 0.000 1.490 57 E CA 1.108 57.471 56.400 -0.062 0.000 0.586 57 E CB -0.371 29.317 29.700 -0.019 0.000 1.041 57 E HN 0.902 nan 8.360 nan 0.000 0.296 58 N N 0.712 119.188 118.700 -0.372 0.000 2.967 58 N HA -0.253 4.486 4.740 -0.001 0.000 0.218 58 N C -1.223 173.926 175.510 -0.602 0.000 0.870 58 N CA 1.870 54.525 53.050 -0.660 0.000 1.030 58 N CB -1.195 37.026 38.487 -0.443 0.000 1.027 58 N HN 0.404 nan 8.380 nan 0.000 0.603 59 Y N 1.925 122.029 120.300 -0.327 0.000 2.341 59 Y HA 0.381 4.930 4.550 -0.001 0.000 0.340 59 Y C 1.211 177.034 175.900 -0.127 0.000 0.997 59 Y CA -0.396 57.581 58.100 -0.206 0.000 1.149 59 Y CB 0.953 39.306 38.460 -0.178 0.000 1.171 59 Y HN 0.004 nan 8.280 nan 0.000 0.494 60 R N 5.907 126.451 120.500 0.073 0.000 2.565 60 R HA 0.387 4.726 4.340 -0.001 0.000 0.286 60 R C -0.942 175.400 176.300 0.070 0.000 1.256 60 R CA -0.200 55.961 56.100 0.101 0.000 1.238 60 R CB -0.506 29.799 30.300 0.009 0.000 1.153 60 R HN 0.704 nan 8.270 nan 0.000 0.553 61 I N 1.923 122.496 120.570 0.005 0.000 2.823 61 I HA 0.240 4.409 4.170 -0.001 0.000 0.290 61 I C -0.012 176.224 176.117 0.197 0.000 1.091 61 I CA -0.455 60.848 61.300 0.004 0.000 1.365 61 I CB 1.627 39.436 38.000 -0.318 0.000 1.427 61 I HN 0.413 nan 8.210 nan 0.000 0.583 62 T N 4.594 119.292 114.554 0.240 0.000 3.176 62 T HA 0.321 4.671 4.350 -0.001 0.000 0.337 62 T C -0.405 174.429 174.700 0.224 0.000 0.957 62 T CA -0.648 61.624 62.100 0.287 0.000 1.092 62 T CB 0.516 69.548 68.868 0.273 0.000 1.018 62 T HN 0.152 nan 8.240 nan 0.000 0.473 63 L N 2.571 123.934 121.223 0.233 0.000 2.615 63 L HA 0.045 4.385 4.340 -0.001 0.000 0.284 63 L C 1.006 177.897 176.870 0.035 0.000 1.237 63 L CA 0.479 55.384 54.840 0.109 0.000 0.905 63 L CB 0.450 42.528 42.059 0.031 0.000 1.149 63 L HN 0.603 nan 8.230 nan 0.000 0.499 64 V N 3.726 123.636 119.914 -0.006 0.000 2.887 64 V HA 0.202 4.321 4.120 -0.001 0.000 0.370 64 V C 0.253 176.287 176.094 -0.100 0.000 1.322 64 V CA -0.398 61.878 62.300 -0.040 0.000 1.267 64 V CB 0.393 32.216 31.823 0.000 0.000 1.344 64 V HN 0.925 nan 8.190 nan 0.000 0.573 65 D N 1.613 121.936 120.400 -0.128 0.000 2.329 65 D HA 0.648 5.288 4.640 -0.001 0.000 0.246 65 D C 0.076 176.305 176.300 -0.119 0.000 1.111 65 D CA 0.477 54.375 54.000 -0.170 0.000 0.941 65 D CB 1.738 42.433 40.800 -0.176 0.000 1.169 65 D HN 0.511 nan 8.370 nan 0.000 0.441 66 A N 2.377 125.131 122.820 -0.110 0.000 2.469 66 A HA 0.569 4.888 4.320 -0.001 0.000 0.299 66 A C -2.116 175.436 177.584 -0.052 0.000 1.098 66 A CA -1.086 50.919 52.037 -0.053 0.000 0.737 66 A CB 1.799 20.783 19.000 -0.028 0.000 1.312 66 A HN 0.566 nan 8.150 nan 0.000 0.414 67 P HA 0.055 nan 4.420 nan 0.000 0.216 67 P C 0.952 178.255 177.300 0.005 0.000 1.156 67 P CA 1.248 64.336 63.100 -0.021 0.000 0.855 67 P CB 0.072 31.763 31.700 -0.015 0.000 0.786 68 G N -0.866 107.946 108.800 0.022 0.000 2.476 68 G HA2 0.068 4.028 3.960 -0.001 0.000 0.269 68 G HA3 0.068 4.028 3.960 -0.001 0.000 0.269 68 G C 0.635 175.603 174.900 0.113 0.000 1.195 68 G CA -0.006 45.126 45.100 0.054 0.000 0.843 68 G HN 0.156 nan 8.290 nan 0.000 0.545 69 H N 2.196 121.299 119.070 0.055 0.000 2.252 69 H HA -0.211 4.345 4.556 -0.001 0.000 0.292 69 H C 2.649 178.018 175.328 0.067 0.000 1.082 69 H CA 3.081 59.191 56.048 0.103 0.000 1.229 69 H CB -0.302 29.471 29.762 0.018 0.000 1.353 69 H HN 0.514 nan 8.280 nan 0.000 0.488 70 A N 0.261 123.022 122.820 -0.099 0.000 1.884 70 A HA -0.300 4.019 4.320 -0.001 0.000 0.219 70 A C 2.244 179.771 177.584 -0.096 0.000 1.197 70 A CA 2.325 54.270 52.037 -0.153 0.000 0.637 70 A CB -1.134 17.837 19.000 -0.048 0.000 0.827 70 A HN 0.678 nan 8.150 nan 0.000 0.450 71 D N -0.574 119.807 120.400 -0.031 0.000 2.156 71 D HA -0.178 4.461 4.640 -0.001 0.000 0.190 71 D C 1.829 178.134 176.300 0.008 0.000 0.998 71 D CA 1.792 55.785 54.000 -0.012 0.000 0.842 71 D CB -0.312 40.488 40.800 -0.000 0.000 0.974 71 D HN 0.313 nan 8.370 nan 0.000 0.447 72 L N 0.412 121.660 121.223 0.042 0.000 1.978 72 L HA -0.237 4.103 4.340 -0.001 0.000 0.218 72 L C 2.353 179.333 176.870 0.184 0.000 1.075 72 L CA 1.390 56.293 54.840 0.105 0.000 0.767 72 L CB -0.640 41.524 42.059 0.176 0.000 0.890 72 L HN 0.212 nan 8.230 nan 0.000 0.434 73 I N -0.804 119.838 120.570 0.120 0.000 2.093 73 I HA -0.461 3.709 4.170 -0.001 0.000 0.239 73 I C 2.654 178.827 176.117 0.094 0.000 1.026 73 I CA 1.861 63.209 61.300 0.081 0.000 1.295 73 I CB -0.676 37.266 38.000 -0.097 0.000 1.007 73 I HN 0.245 nan 8.210 nan 0.000 0.401 74 R N 0.913 121.437 120.500 0.039 0.000 2.133 74 R HA -0.224 4.115 4.340 -0.001 0.000 0.247 74 R C 2.435 178.761 176.300 0.043 0.000 1.151 74 R CA 1.660 57.781 56.100 0.034 0.000 0.971 74 R CB -0.752 29.554 30.300 0.010 0.000 0.866 74 R HN 0.539 nan 8.270 nan 0.000 0.447 75 A N 0.876 123.733 122.820 0.062 0.000 1.902 75 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 75 A C 2.437 180.065 177.584 0.073 0.000 1.181 75 A CA 1.583 53.656 52.037 0.061 0.000 0.623 75 A CB -0.502 18.534 19.000 0.059 0.000 0.818 75 A HN 0.125 nan 8.150 nan 0.000 0.443 76 V N 0.563 120.563 119.914 0.142 0.000 2.237 76 V HA -0.264 3.855 4.120 -0.001 0.000 0.245 76 V C 2.732 178.731 176.094 -0.159 0.000 1.046 76 V CA 2.039 64.388 62.300 0.082 0.000 1.007 76 V CB -1.603 30.323 31.823 0.171 0.000 0.638 76 V HN 0.594 nan 8.190 nan 0.000 0.445 77 V N -1.349 118.516 119.914 -0.081 0.000 2.324 77 V HA -0.268 3.852 4.120 -0.001 0.000 0.250 77 V C 2.409 178.398 176.094 -0.175 0.000 1.060 77 V CA 2.675 64.877 62.300 -0.162 0.000 1.042 77 V CB -1.073 30.797 31.823 0.078 0.000 0.650 77 V HN 0.486 nan 8.190 nan 0.000 0.450 78 S N 0.631 116.286 115.700 -0.076 0.000 2.329 78 S HA 0.027 4.496 4.470 -0.001 0.000 0.215 78 S C 2.136 176.700 174.600 -0.061 0.000 1.031 78 S CA 1.655 59.828 58.200 -0.044 0.000 0.985 78 S CB -0.624 62.576 63.200 -0.000 0.000 0.917 78 S HN 0.991 nan 8.310 nan 0.000 0.441 79 A N 1.243 124.033 122.820 -0.049 0.000 1.970 79 A HA 0.423 4.742 4.320 -0.001 0.000 0.216 79 A C 2.159 179.691 177.584 -0.088 0.000 1.170 79 A CA 1.764 53.779 52.037 -0.037 0.000 0.645 79 A CB -1.443 17.559 19.000 0.003 0.000 0.816 79 A HN 1.160 nan 8.150 nan 0.000 0.447 80 A N 1.376 124.095 122.820 -0.168 0.000 2.186 80 A HA -0.468 3.851 4.320 -0.001 0.000 0.328 80 A C 1.400 178.906 177.584 -0.130 0.000 4.918 80 A CA 2.621 54.501 52.037 -0.262 0.000 1.011 80 A CB -2.026 16.660 19.000 -0.524 0.000 0.565 80 A HN 0.736 nan 8.150 nan 0.000 0.439 81 D N 0.135 120.469 120.400 -0.110 0.000 2.411 81 D HA -0.020 4.620 4.640 -0.001 0.000 0.226 81 D C 1.571 177.855 176.300 -0.028 0.000 0.988 81 D CA 1.426 55.394 54.000 -0.054 0.000 0.938 81 D CB -0.388 40.384 40.800 -0.046 0.000 0.883 81 D HN 0.703 nan 8.370 nan 0.000 0.525 82 I N 0.290 120.846 120.570 -0.023 0.000 2.900 82 I HA 0.014 4.183 4.170 -0.001 0.000 0.251 82 I C 1.067 177.197 176.117 0.022 0.000 1.102 82 I CA -0.200 61.101 61.300 0.002 0.000 1.457 82 I CB 0.147 38.154 38.000 0.011 0.000 1.285 82 I HN -0.210 nan 8.210 nan 0.000 0.459 83 I N 3.394 123.982 120.570 0.031 0.000 3.209 83 I HA -0.178 3.992 4.170 -0.001 0.000 0.288 83 I C 0.350 176.501 176.117 0.057 0.000 1.182 83 I CA 0.484 61.825 61.300 0.068 0.000 1.472 83 I CB -0.412 37.650 38.000 0.104 0.000 1.515 83 I HN 0.313 nan 8.210 nan 0.000 0.646 84 D N 4.920 125.354 120.400 0.056 0.000 2.183 84 D HA 0.069 4.709 4.640 -0.001 0.000 0.203 84 D C 0.173 176.502 176.300 0.049 0.000 0.969 84 D CA 0.840 54.868 54.000 0.046 0.000 0.842 84 D CB 0.176 41.005 40.800 0.050 0.000 0.957 84 D HN 0.390 nan 8.370 nan 0.000 0.484 85 L N -1.401 119.862 121.223 0.067 0.000 2.612 85 L HA 0.679 5.018 4.340 -0.001 0.000 0.256 85 L C -2.178 174.762 176.870 0.116 0.000 0.949 85 L CA -0.912 53.969 54.840 0.068 0.000 0.867 85 L CB 1.686 43.765 42.059 0.034 0.000 1.417 85 L HN -0.123 nan 8.230 nan 0.000 0.414 86 A N 3.229 126.130 122.820 0.134 0.000 2.556 86 A HA 0.891 5.211 4.320 -0.001 0.000 0.294 86 A C -1.770 175.920 177.584 0.178 0.000 1.091 86 A CA -0.577 51.593 52.037 0.221 0.000 0.704 86 A CB 1.620 20.896 19.000 0.460 0.000 1.300 86 A HN 1.100 nan 8.150 nan 0.000 0.406 87 L N -0.579 120.758 121.223 0.191 0.000 2.342 87 L HA 0.868 5.207 4.340 -0.001 0.000 0.271 87 L C -0.894 176.082 176.870 0.178 0.000 1.008 87 L CA -0.661 54.262 54.840 0.137 0.000 0.818 87 L CB 1.443 43.558 42.059 0.094 0.000 1.296 87 L HN 0.486 nan 8.230 nan 0.000 0.427 88 I N 2.283 122.933 120.570 0.132 0.000 2.354 88 I HA 0.345 4.515 4.170 -0.001 0.000 0.286 88 I C -0.186 175.990 176.117 0.099 0.000 1.007 88 I CA -0.867 60.516 61.300 0.138 0.000 1.167 88 I CB 1.726 39.795 38.000 0.116 0.000 1.320 88 I HN 0.343 nan 8.210 nan 0.000 0.458 89 V N 6.709 126.681 119.914 0.097 0.000 2.655 89 V HA 0.183 4.303 4.120 -0.001 0.000 0.300 89 V C 0.158 176.311 176.094 0.099 0.000 1.044 89 V CA -0.211 62.136 62.300 0.077 0.000 1.095 89 V CB 1.400 33.275 31.823 0.086 0.000 0.952 89 V HN 0.560 nan 8.190 nan 0.000 0.485 90 V N 4.611 124.461 119.914 -0.106 0.000 2.614 90 V HA 0.331 4.451 4.120 -0.001 0.000 0.281 90 V C -0.595 175.198 176.094 -0.501 0.000 1.031 90 V CA -0.737 61.348 62.300 -0.357 0.000 0.899 90 V CB 1.623 33.410 31.823 -0.060 0.000 1.037 90 V HN 1.010 nan 8.190 nan 0.000 0.456 91 D N 5.391 125.216 120.400 -0.959 0.000 2.533 91 D HA 0.291 4.931 4.640 -0.001 0.000 0.236 91 D C 1.188 177.350 176.300 -0.229 0.000 1.137 91 D CA 1.013 54.756 54.000 -0.428 0.000 0.867 91 D CB 2.133 42.765 40.800 -0.281 0.000 1.170 91 D HN 0.768 nan 8.370 nan 0.000 0.474 92 A N 5.938 128.678 122.820 -0.133 0.000 1.841 92 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 92 A C 2.033 179.582 177.584 -0.058 0.000 1.199 92 A CA 1.365 53.352 52.037 -0.083 0.000 0.621 92 A CB -0.417 18.538 19.000 -0.074 0.000 0.835 92 A HN 0.653 nan 8.150 nan 0.000 0.445 93 K N -0.324 120.047 120.400 -0.049 0.000 1.975 93 K HA -0.202 4.118 4.320 -0.001 0.000 0.230 93 K C 1.754 178.348 176.600 -0.010 0.000 1.044 93 K CA 1.750 58.021 56.287 -0.026 0.000 1.022 93 K CB -0.915 31.574 32.500 -0.017 0.000 0.739 93 K HN 0.524 nan 8.250 nan 0.000 0.446 94 E N 0.398 120.605 120.200 0.013 0.000 2.171 94 E HA -0.118 4.231 4.350 -0.001 0.000 0.197 94 E C 1.169 177.789 176.600 0.034 0.000 0.997 94 E CA 1.030 57.453 56.400 0.039 0.000 0.810 94 E CB -0.636 29.132 29.700 0.114 0.000 0.738 94 E HN 0.544 nan 8.360 nan 0.000 0.467 95 G N 1.772 110.582 108.800 0.018 0.000 2.880 95 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.617 95 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.617 95 G C -2.386 172.554 174.900 0.067 0.000 1.493 95 G CA -0.307 44.800 45.100 0.011 0.000 0.916 95 G HN 0.055 nan 8.290 nan 0.000 0.553 96 P HA 0.128 nan 4.420 nan 0.000 0.268 96 P C -0.428 176.886 177.300 0.024 0.000 1.189 96 P CA 0.626 63.785 63.100 0.098 0.000 0.771 96 P CB 0.519 32.251 31.700 0.054 0.000 0.822 97 K N 0.323 120.700 120.400 -0.038 0.000 2.480 97 K HA 0.242 4.561 4.320 -0.001 0.000 0.258 97 K C 1.647 178.165 176.600 -0.136 0.000 0.990 97 K CA -0.427 55.722 56.287 -0.230 0.000 0.857 97 K CB 0.646 32.688 32.500 -0.763 0.000 1.384 97 K HN 0.548 nan 8.250 nan 0.000 0.446 98 T N -0.722 113.749 114.554 -0.138 0.000 2.522 98 T HA -0.355 3.995 4.350 -0.001 0.000 0.253 98 T C 1.480 176.167 174.700 -0.022 0.000 1.218 98 T CA 2.199 64.263 62.100 -0.059 0.000 1.155 98 T CB -0.438 68.398 68.868 -0.052 0.000 0.855 98 T HN 0.589 nan 8.240 nan 0.000 0.435 99 Q N 0.604 120.431 119.800 0.046 0.000 2.096 99 Q HA -0.151 4.189 4.340 -0.001 0.000 0.208 99 Q C 2.801 178.907 176.000 0.177 0.000 0.993 99 Q CA 2.287 58.081 55.803 -0.015 0.000 0.862 99 Q CB -0.908 27.894 28.738 0.105 0.000 0.915 99 Q HN 0.747 nan 8.270 nan 0.000 0.416 100 T N 0.404 115.090 114.554 0.221 0.000 2.565 100 T HA -0.261 4.089 4.350 -0.001 0.000 0.265 100 T C 1.791 176.595 174.700 0.172 0.000 1.082 100 T CA 1.669 63.913 62.100 0.240 0.000 1.173 100 T CB -1.060 67.907 68.868 0.164 0.000 0.864 100 T HN 0.629 nan 8.240 nan 0.000 0.425 101 G N 1.755 110.603 108.800 0.081 0.000 2.469 101 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.219 101 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.219 101 G C 1.448 176.369 174.900 0.033 0.000 1.150 101 G CA 1.072 46.195 45.100 0.039 0.000 0.763 101 G HN 0.472 nan 8.290 nan 0.000 0.561 102 E N 0.542 120.758 120.200 0.027 0.000 2.037 102 E HA -0.231 4.119 4.350 -0.001 0.000 0.214 102 E C 2.147 178.749 176.600 0.003 0.000 1.041 102 E CA 1.566 57.969 56.400 0.006 0.000 0.872 102 E CB -0.767 28.931 29.700 -0.005 0.000 0.785 102 E HN 0.572 nan 8.360 nan 0.000 0.476 103 H N -0.102 119.052 119.070 0.141 0.000 2.319 103 H HA -0.178 4.378 4.556 -0.001 0.000 0.297 103 H C 2.269 177.528 175.328 -0.115 0.000 1.097 103 H CA 1.856 57.919 56.048 0.025 0.000 1.285 103 H CB -0.429 29.418 29.762 0.142 0.000 1.368 103 H HN 0.148 nan 8.280 nan 0.000 0.495 104 M N 1.042 120.688 119.600 0.077 0.000 2.082 104 M HA -0.165 4.314 4.480 -0.001 0.000 0.258 104 M C 2.346 178.568 176.300 -0.129 0.000 1.071 104 M CA 1.413 56.697 55.300 -0.026 0.000 1.103 104 M CB -0.918 31.684 32.600 0.002 0.000 1.307 104 M HN 0.156 nan 8.290 nan 0.000 0.409 105 L N -0.475 120.675 121.223 -0.123 0.000 1.941 105 L HA -0.328 4.012 4.340 -0.001 0.000 0.224 105 L C 2.299 178.903 176.870 -0.444 0.000 1.081 105 L CA 2.201 56.890 54.840 -0.252 0.000 0.784 105 L CB -0.910 41.135 42.059 -0.024 0.000 0.894 105 L HN 0.435 nan 8.230 nan 0.000 0.436 106 I N -0.492 119.965 120.570 -0.188 0.000 2.421 106 I HA -0.480 3.689 4.170 -0.001 0.000 0.218 106 I C 2.428 178.403 176.117 -0.237 0.000 0.949 106 I CA 2.048 63.250 61.300 -0.164 0.000 1.269 106 I CB -0.800 37.175 38.000 -0.041 0.000 0.974 106 I HN 0.269 nan 8.210 nan 0.000 0.373 107 L N -0.042 121.073 121.223 -0.179 0.000 2.149 107 L HA -0.370 3.970 4.340 -0.001 0.000 0.223 107 L C 2.197 178.977 176.870 -0.149 0.000 1.089 107 L CA 2.109 56.861 54.840 -0.148 0.000 0.800 107 L CB -0.945 40.970 42.059 -0.240 0.000 0.897 107 L HN 0.502 nan 8.230 nan 0.000 0.443 108 D N -0.996 119.224 120.400 -0.300 0.000 2.075 108 D HA -0.203 4.436 4.640 -0.001 0.000 0.196 108 D C 2.127 178.171 176.300 -0.427 0.000 0.985 108 D CA 1.270 55.067 54.000 -0.339 0.000 0.834 108 D CB -0.019 40.531 40.800 -0.416 0.000 0.987 108 D HN 0.352 nan 8.370 nan 0.000 0.452 109 H N -1.029 117.739 119.070 -0.503 0.000 2.541 109 H HA -0.101 4.454 4.556 -0.001 0.000 0.289 109 H C 1.358 176.191 175.328 -0.825 0.000 1.054 109 H CA 0.769 56.185 56.048 -1.052 0.000 1.250 109 H CB -0.379 28.414 29.762 -1.615 0.000 1.369 109 H HN 0.394 nan 8.280 nan 0.000 0.578 110 F N -0.130 119.675 119.950 -0.242 0.000 2.704 110 F HA 0.082 4.608 4.527 -0.001 0.000 0.304 110 F C 1.072 176.827 175.800 -0.075 0.000 1.094 110 F CA -0.343 57.587 58.000 -0.117 0.000 1.275 110 F CB 0.529 39.471 39.000 -0.096 0.000 1.073 110 F HN 0.052 nan 8.300 nan 0.000 0.586 111 N N 1.931 120.671 118.700 0.067 0.000 2.758 111 N HA -0.184 4.555 4.740 -0.001 0.000 0.248 111 N C -0.887 174.647 175.510 0.040 0.000 1.076 111 N CA 0.198 53.271 53.050 0.037 0.000 0.696 111 N CB -0.990 37.530 38.487 0.054 0.000 0.979 111 N HN 0.013 nan 8.380 nan 0.000 0.550 112 I N 2.816 123.405 120.570 0.031 0.000 2.276 112 I HA 0.249 4.419 4.170 -0.001 0.000 0.290 112 I C -1.595 174.526 176.117 0.007 0.000 1.109 112 I CA -1.980 59.334 61.300 0.023 0.000 1.229 112 I CB 0.034 38.047 38.000 0.020 0.000 1.452 112 I HN 0.100 nan 8.210 nan 0.000 0.497 113 P HA -0.021 nan 4.420 nan 0.000 0.265 113 P C -0.490 176.819 177.300 0.014 0.000 1.167 113 P CA 0.405 63.509 63.100 0.007 0.000 0.760 113 P CB 0.729 32.434 31.700 0.008 0.000 0.783 114 I N -0.106 120.469 120.570 0.008 0.000 3.206 114 I HA 0.625 4.794 4.170 -0.001 0.000 0.313 114 I C -0.106 176.024 176.117 0.022 0.000 1.103 114 I CA -1.272 60.042 61.300 0.024 0.000 0.985 114 I CB 1.646 39.655 38.000 0.015 0.000 1.240 114 I HN 0.159 nan 8.210 nan 0.000 0.464 115 I N 2.570 123.161 120.570 0.035 0.000 2.719 115 I HA 0.212 4.382 4.170 -0.001 0.000 0.275 115 I C -0.773 175.364 176.117 0.033 0.000 1.228 115 I CA -0.749 60.567 61.300 0.027 0.000 1.035 115 I CB 1.438 39.453 38.000 0.025 0.000 1.286 115 I HN 0.346 nan 8.210 nan 0.000 0.531 116 V N 5.033 124.964 119.914 0.028 0.000 2.703 116 V HA -0.121 3.999 4.120 -0.001 0.000 0.300 116 V C 0.406 176.516 176.094 0.026 0.000 1.063 116 V CA 0.646 62.964 62.300 0.030 0.000 1.240 116 V CB 0.371 32.206 31.823 0.020 0.000 0.845 116 V HN 0.341 nan 8.190 nan 0.000 0.476 117 V N 7.277 127.208 119.914 0.028 0.000 2.350 117 V HA 0.359 4.478 4.120 -0.001 0.000 0.285 117 V C 0.144 176.237 176.094 -0.001 0.000 1.014 117 V CA -0.679 61.634 62.300 0.021 0.000 0.831 117 V CB 1.573 33.413 31.823 0.028 0.000 1.000 117 V HN 0.598 nan 8.190 nan 0.000 0.433 118 I N 5.434 126.003 120.570 -0.001 0.000 2.436 118 I HA 0.220 4.389 4.170 -0.001 0.000 0.289 118 I C 1.041 177.141 176.117 -0.027 0.000 1.083 118 I CA 0.579 61.862 61.300 -0.029 0.000 1.372 118 I CB 0.664 38.657 38.000 -0.011 0.000 1.408 118 I HN 0.665 nan 8.210 nan 0.000 0.516 119 T N 3.298 117.807 114.554 -0.073 0.000 2.910 119 T HA 0.381 4.730 4.350 -0.001 0.000 0.279 119 T C 0.448 175.107 174.700 -0.067 0.000 0.989 119 T CA -1.049 61.017 62.100 -0.057 0.000 0.968 119 T CB 0.891 69.717 68.868 -0.070 0.000 1.135 119 T HN 0.505 nan 8.240 nan 0.000 0.562 120 K N 0.173 120.545 120.400 -0.047 0.000 3.078 120 K HA -0.171 4.148 4.320 -0.001 0.000 0.261 120 K C 0.872 177.426 176.600 -0.077 0.000 0.947 120 K CA 0.448 56.705 56.287 -0.051 0.000 0.702 120 K CB -1.770 30.701 32.500 -0.048 0.000 1.318 120 K HN 0.575 nan 8.250 nan 0.000 0.473 121 S N 0.703 116.350 115.700 -0.088 0.000 2.603 121 S HA -0.092 4.378 4.470 -0.001 0.000 0.229 121 S C 1.194 175.646 174.600 -0.247 0.000 0.972 121 S CA 1.004 59.106 58.200 -0.164 0.000 0.935 121 S CB -0.081 63.019 63.200 -0.167 0.000 0.769 121 S HN 0.582 nan 8.310 nan 0.000 0.536 122 D N 0.430 120.731 120.400 -0.165 0.000 2.349 122 D HA 0.036 4.676 4.640 -0.001 0.000 0.214 122 D C 0.525 176.760 176.300 -0.108 0.000 1.063 122 D CA 0.128 54.036 54.000 -0.153 0.000 0.847 122 D CB -0.313 40.434 40.800 -0.087 0.000 0.933 122 D HN 0.343 nan 8.370 nan 0.000 0.513 123 N N -0.321 118.322 118.700 -0.094 0.000 2.200 123 N HA 0.298 5.038 4.740 -0.001 0.000 0.224 123 N C -0.387 175.081 175.510 -0.070 0.000 1.179 123 N CA -0.291 52.718 53.050 -0.067 0.000 0.877 123 N CB 1.086 39.545 38.487 -0.047 0.000 1.072 123 N HN 0.122 nan 8.380 nan 0.000 0.519 124 A N -0.264 122.498 122.820 -0.096 0.000 2.423 124 A HA 0.805 5.125 4.320 -0.001 0.000 0.304 124 A C -0.021 177.505 177.584 -0.097 0.000 1.104 124 A CA -0.637 51.347 52.037 -0.088 0.000 0.757 124 A CB 1.229 20.175 19.000 -0.091 0.000 1.313 124 A HN 0.105 nan 8.150 nan 0.000 0.423 125 G N -0.706 108.051 108.800 -0.071 0.000 2.434 125 G HA2 0.462 4.421 3.960 -0.001 0.000 0.330 125 G HA3 0.462 4.421 3.960 -0.001 0.000 0.330 125 G C 0.675 175.539 174.900 -0.060 0.000 1.155 125 G CA 0.449 45.511 45.100 -0.064 0.000 0.917 125 G HN 0.650 nan 8.290 nan 0.000 0.493 126 T N 1.044 115.567 114.554 -0.051 0.000 2.565 126 T HA -0.191 4.158 4.350 -0.001 0.000 0.265 126 T C 2.246 176.930 174.700 -0.027 0.000 1.082 126 T CA 1.940 64.019 62.100 -0.035 0.000 1.173 126 T CB -0.254 68.604 68.868 -0.018 0.000 0.864 126 T HN 0.619 nan 8.240 nan 0.000 0.425 127 E N 1.216 121.402 120.200 -0.022 0.000 2.132 127 E HA -0.258 4.091 4.350 -0.001 0.000 0.218 127 E C 2.065 178.653 176.600 -0.020 0.000 1.058 127 E CA 1.867 58.257 56.400 -0.018 0.000 0.882 127 E CB -0.592 29.098 29.700 -0.017 0.000 0.774 127 E HN 0.660 nan 8.360 nan 0.000 0.467 128 E N 0.507 120.690 120.200 -0.027 0.000 1.998 128 E HA -0.112 4.237 4.350 -0.001 0.000 0.196 128 E C 2.384 178.966 176.600 -0.030 0.000 1.003 128 E CA 1.067 57.450 56.400 -0.029 0.000 0.829 128 E CB -0.286 29.392 29.700 -0.035 0.000 0.777 128 E HN 0.154 nan 8.360 nan 0.000 0.460 129 I N 1.409 121.954 120.570 -0.041 0.000 2.280 129 I HA -0.493 3.676 4.170 -0.001 0.000 0.226 129 I C 2.630 178.736 176.117 -0.018 0.000 0.970 129 I CA 1.932 63.210 61.300 -0.037 0.000 1.279 129 I CB -0.709 37.262 38.000 -0.047 0.000 0.984 129 I HN 0.204 nan 8.210 nan 0.000 0.382 130 K N 0.691 121.085 120.400 -0.010 0.000 2.090 130 K HA -0.335 3.984 4.320 -0.001 0.000 0.218 130 K C 2.410 179.008 176.600 -0.005 0.000 1.055 130 K CA 2.303 58.589 56.287 -0.001 0.000 0.941 130 K CB -0.316 32.184 32.500 -0.001 0.000 0.722 130 K HN 0.222 nan 8.250 nan 0.000 0.458 131 R N 0.424 120.918 120.500 -0.009 0.000 2.109 131 R HA -0.104 4.236 4.340 -0.001 0.000 0.227 131 R C 2.128 178.422 176.300 -0.009 0.000 1.132 131 R CA 2.556 58.650 56.100 -0.009 0.000 0.907 131 R CB -1.323 28.970 30.300 -0.011 0.000 0.825 131 R HN 0.334 nan 8.270 nan 0.000 0.432 132 T N 1.498 116.043 114.554 -0.013 0.000 2.848 132 T HA -0.192 4.158 4.350 -0.001 0.000 0.269 132 T C 1.585 176.279 174.700 -0.010 0.000 1.081 132 T CA 1.762 63.854 62.100 -0.014 0.000 1.125 132 T CB -0.196 68.658 68.868 -0.023 0.000 0.848 132 T HN 0.480 nan 8.240 nan 0.000 0.503 133 E N 0.526 120.721 120.200 -0.008 0.000 2.006 133 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 133 E C 2.203 178.803 176.600 -0.001 0.000 0.993 133 E CA 0.924 57.323 56.400 -0.002 0.000 0.808 133 E CB -0.113 29.590 29.700 0.005 0.000 0.764 133 E HN 0.238 nan 8.360 nan 0.000 0.449 134 M N 0.708 120.307 119.600 -0.001 0.000 2.143 134 M HA -0.213 4.267 4.480 -0.001 0.000 0.258 134 M C 2.326 178.624 176.300 -0.003 0.000 1.071 134 M CA 1.349 56.648 55.300 -0.002 0.000 1.088 134 M CB -0.912 31.686 32.600 -0.003 0.000 1.360 134 M HN 0.305 nan 8.290 nan 0.000 0.404 135 I N -0.213 120.355 120.570 -0.004 0.000 2.090 135 I HA -0.324 3.845 4.170 -0.001 0.000 0.236 135 I C 2.319 178.434 176.117 -0.002 0.000 1.064 135 I CA 1.132 62.430 61.300 -0.004 0.000 1.324 135 I CB -0.557 37.441 38.000 -0.003 0.000 1.044 135 I HN 0.230 nan 8.210 nan 0.000 0.399 136 M N 0.607 120.207 119.600 -0.000 0.000 2.426 136 M HA -0.203 4.276 4.480 -0.001 0.000 0.261 136 M C 2.059 178.358 176.300 -0.002 0.000 1.068 136 M CA 1.469 56.770 55.300 0.002 0.000 1.066 136 M CB -1.313 31.291 32.600 0.006 0.000 1.399 136 M HN 0.157 nan 8.290 nan 0.000 0.449 137 K N 0.219 120.617 120.400 -0.003 0.000 2.031 137 K HA -0.043 4.276 4.320 -0.001 0.000 0.205 137 K C 2.219 178.813 176.600 -0.009 0.000 1.049 137 K CA 1.639 57.923 56.287 -0.005 0.000 0.939 137 K CB -0.470 32.027 32.500 -0.004 0.000 0.717 137 K HN 0.192 nan 8.250 nan 0.000 0.438 138 S N 0.152 115.847 115.700 -0.009 0.000 2.363 138 S HA -0.127 4.342 4.470 -0.001 0.000 0.218 138 S C 1.848 176.437 174.600 -0.017 0.000 1.035 138 S CA 1.536 59.729 58.200 -0.012 0.000 1.043 138 S CB -0.475 62.719 63.200 -0.010 0.000 0.986 138 S HN 0.275 nan 8.310 nan 0.000 0.423 139 I N 2.318 122.879 120.570 -0.015 0.000 2.109 139 I HA -0.281 3.889 4.170 -0.001 0.000 0.233 139 I C 2.492 178.592 176.117 -0.029 0.000 1.005 139 I CA 1.772 63.060 61.300 -0.019 0.000 1.294 139 I CB -1.992 36.002 38.000 -0.011 0.000 1.005 139 I HN 0.400 nan 8.210 nan 0.000 0.392 140 L N 0.104 121.313 121.223 -0.023 0.000 2.082 140 L HA -0.306 4.033 4.340 -0.001 0.000 0.223 140 L C 2.626 179.473 176.870 -0.039 0.000 1.086 140 L CA 1.662 56.485 54.840 -0.029 0.000 0.793 140 L CB -0.802 41.246 42.059 -0.019 0.000 0.896 140 L HN 0.426 nan 8.230 nan 0.000 0.441 141 Q N -0.680 119.100 119.800 -0.034 0.000 2.515 141 Q HA -0.141 4.199 4.340 -0.001 0.000 0.215 141 Q C 2.228 178.193 176.000 -0.059 0.000 0.983 141 Q CA 1.231 57.011 55.803 -0.039 0.000 0.905 141 Q CB -0.179 28.542 28.738 -0.028 0.000 0.961 141 Q HN 0.545 nan 8.270 nan 0.000 0.503 142 S N -0.014 115.643 115.700 -0.071 0.000 2.339 142 S HA -0.028 4.442 4.470 -0.001 0.000 0.213 142 S C 0.993 175.480 174.600 -0.187 0.000 1.033 142 S CA 0.702 58.837 58.200 -0.108 0.000 0.950 142 S CB -0.322 62.828 63.200 -0.083 0.000 0.893 142 S HN 0.669 nan 8.310 nan 0.000 0.492 143 T N 1.597 116.059 114.554 -0.152 0.000 2.752 143 T HA -0.170 4.179 4.350 -0.001 0.000 0.356 143 T C 0.194 174.782 174.700 -0.187 0.000 1.067 143 T CA 0.808 62.819 62.100 -0.149 0.000 1.124 143 T CB -0.105 68.717 68.868 -0.077 0.000 1.058 143 T HN 0.460 nan 8.240 nan 0.000 0.532 144 H N 1.077 120.099 119.070 -0.079 0.000 2.524 144 H HA 0.380 4.936 4.556 -0.001 0.000 0.280 144 H C 1.277 176.579 175.328 -0.044 0.000 1.018 144 H CA -0.287 55.735 56.048 -0.045 0.000 1.165 144 H CB -0.009 29.738 29.762 -0.026 0.000 1.411 144 H HN 0.533 nan 8.280 nan 0.000 0.569 145 N N -0.778 117.949 118.700 0.046 0.000 2.216 145 N HA 0.042 4.782 4.740 -0.001 0.000 0.282 145 N C 1.076 176.581 175.510 -0.008 0.000 0.914 145 N CA 0.138 53.197 53.050 0.016 0.000 0.805 145 N CB 0.526 39.013 38.487 0.001 0.000 1.883 145 N HN 0.141 nan 8.380 nan 0.000 0.871 146 L N 1.747 122.955 121.223 -0.025 0.000 2.622 146 L HA 0.119 4.458 4.340 -0.001 0.000 0.233 146 L C 2.001 178.857 176.870 -0.024 0.000 1.156 146 L CA 0.467 55.291 54.840 -0.027 0.000 0.866 146 L CB -0.279 41.757 42.059 -0.040 0.000 0.980 146 L HN 0.047 nan 8.230 nan 0.000 0.448 147 K N 0.972 121.357 120.400 -0.025 0.000 2.015 147 K HA -0.214 4.105 4.320 -0.001 0.000 0.216 147 K C 1.027 177.617 176.600 -0.016 0.000 1.052 147 K CA 1.738 58.010 56.287 -0.025 0.000 0.937 147 K CB -0.175 32.309 32.500 -0.027 0.000 0.719 147 K HN 0.154 nan 8.250 nan 0.000 0.446 148 N N 1.035 119.728 118.700 -0.012 0.000 3.243 148 N HA -0.008 4.731 4.740 -0.001 0.000 0.310 148 N C -0.520 174.986 175.510 -0.008 0.000 1.313 148 N CA -0.220 52.825 53.050 -0.009 0.000 1.204 148 N CB 0.166 38.649 38.487 -0.006 0.000 1.483 148 N HN 0.201 nan 8.380 nan 0.000 0.553 149 S N -1.568 114.126 115.700 -0.009 0.000 2.301 149 S HA 0.591 5.060 4.470 -0.001 0.000 0.245 149 S C 0.186 174.783 174.600 -0.005 0.000 1.191 149 S CA -0.555 57.642 58.200 -0.007 0.000 1.032 149 S CB 0.579 63.776 63.200 -0.006 0.000 1.104 149 S HN 0.071 nan 8.310 nan 0.000 0.453 150 S N -0.553 115.146 115.700 -0.002 0.000 2.638 150 S HA 0.724 5.194 4.470 -0.001 0.000 0.274 150 S C -1.348 173.255 174.600 0.004 0.000 1.157 150 S CA -0.761 57.438 58.200 -0.001 0.000 0.826 150 S CB 1.173 64.371 63.200 -0.003 0.000 1.139 150 S HN 0.628 nan 8.310 nan 0.000 0.474 151 I N 2.359 122.933 120.570 0.006 0.000 2.611 151 I HA 0.453 4.622 4.170 -0.001 0.000 0.287 151 I C -1.326 174.801 176.117 0.017 0.000 1.184 151 I CA -0.510 60.797 61.300 0.012 0.000 1.054 151 I CB 1.537 39.543 38.000 0.010 0.000 1.257 151 I HN 0.605 nan 8.210 nan 0.000 0.435 152 I N 4.491 125.075 120.570 0.023 0.000 2.569 152 I HA 0.684 4.854 4.170 -0.001 0.000 0.290 152 I C -2.962 173.189 176.117 0.057 0.000 1.088 152 I CA -2.010 59.311 61.300 0.035 0.000 1.047 152 I CB 2.685 40.696 38.000 0.019 0.000 1.237 152 I HN 0.175 nan 8.210 nan 0.000 0.421 153 P HA 0.500 nan 4.420 nan 0.000 0.290 153 P C -1.127 176.324 177.300 0.252 0.000 1.276 153 P CA -0.192 62.991 63.100 0.139 0.000 0.808 153 P CB 2.151 33.941 31.700 0.150 0.000 0.966 154 I N -0.832 119.867 120.570 0.215 0.000 2.918 154 I HA 0.409 4.578 4.170 -0.001 0.000 0.301 154 I C -1.496 174.734 176.117 0.189 0.000 1.312 154 I CA -1.107 60.372 61.300 0.299 0.000 1.007 154 I CB 1.562 39.646 38.000 0.140 0.000 1.281 154 I HN 0.285 nan 8.210 nan 0.000 0.440 155 S N 3.639 119.473 115.700 0.223 0.000 2.457 155 S HA 0.633 5.103 4.470 -0.001 0.000 0.216 155 S C 1.339 175.983 174.600 0.072 0.000 1.392 155 S CA 0.146 58.404 58.200 0.098 0.000 1.102 155 S CB -0.040 63.197 63.200 0.062 0.000 1.114 155 S HN 1.170 nan 8.310 nan 0.000 0.484 156 A N 4.793 127.638 122.820 0.042 0.000 1.984 156 A HA -0.284 4.035 4.320 -0.001 0.000 0.224 156 A C 2.126 179.722 177.584 0.020 0.000 1.256 156 A CA 2.432 54.481 52.037 0.021 0.000 0.679 156 A CB -0.763 18.238 19.000 0.002 0.000 0.829 156 A HN 0.779 nan 8.150 nan 0.000 0.483 157 K N -1.446 118.965 120.400 0.018 0.000 1.973 157 K HA -0.154 4.166 4.320 -0.001 0.000 0.212 157 K C 2.305 178.921 176.600 0.027 0.000 1.047 157 K CA 2.125 58.421 56.287 0.014 0.000 0.937 157 K CB -0.366 32.137 32.500 0.005 0.000 0.721 157 K HN 0.678 nan 8.250 nan 0.000 0.440 158 T N -3.255 111.326 114.554 0.045 0.000 3.023 158 T HA 0.107 4.457 4.350 -0.001 0.000 0.266 158 T C 1.337 176.086 174.700 0.082 0.000 1.093 158 T CA 1.036 63.174 62.100 0.063 0.000 1.129 158 T CB 0.136 69.055 68.868 0.085 0.000 0.899 158 T HN 0.506 nan 8.240 nan 0.000 0.491 159 G N 0.600 109.454 108.800 0.090 0.000 2.175 159 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.244 159 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.244 159 G C -0.078 174.878 174.900 0.095 0.000 0.982 159 G CA -0.143 44.999 45.100 0.070 0.000 0.641 159 G HN 0.671 nan 8.290 nan 0.000 0.527 160 F N 1.677 121.623 119.950 -0.006 0.000 2.642 160 F HA 0.335 4.861 4.527 -0.001 0.000 0.371 160 F C 1.857 177.654 175.800 -0.005 0.000 1.120 160 F CA 2.307 60.303 58.000 -0.006 0.000 1.331 160 F CB 0.460 39.455 39.000 -0.009 0.000 1.044 160 F HN 1.123 nan 8.300 nan 0.000 0.594 161 G N 3.508 111.923 108.800 -0.642 0.000 3.111 161 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.230 161 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.230 161 G C 1.254 176.069 174.900 -0.141 0.000 1.225 161 G CA 0.829 45.699 45.100 -0.384 0.000 0.907 161 G HN 0.930 nan 8.290 nan 0.000 0.542 162 V N 1.447 121.335 119.914 -0.044 0.000 2.360 162 V HA -0.453 3.667 4.120 -0.001 0.000 0.237 162 V C 2.491 178.573 176.094 -0.020 0.000 1.002 162 V CA 3.361 65.656 62.300 -0.009 0.000 1.108 162 V CB -1.093 30.735 31.823 0.007 0.000 0.825 162 V HN 0.696 nan 8.190 nan 0.000 0.504 163 D N -0.974 119.410 120.400 -0.026 0.000 2.653 163 D HA -0.329 4.310 4.640 -0.001 0.000 0.199 163 D C 1.961 178.243 176.300 -0.031 0.000 1.042 163 D CA 2.385 56.370 54.000 -0.024 0.000 0.876 163 D CB -0.448 40.328 40.800 -0.040 0.000 1.010 163 D HN 0.661 nan 8.370 nan 0.000 0.473 164 E N 0.721 120.885 120.200 -0.059 0.000 2.045 164 E HA -0.206 4.143 4.350 -0.001 0.000 0.212 164 E C 1.979 178.560 176.600 -0.033 0.000 1.039 164 E CA 0.863 57.229 56.400 -0.056 0.000 0.860 164 E CB -0.896 28.754 29.700 -0.083 0.000 0.776 164 E HN 0.213 nan 8.360 nan 0.000 0.467 165 L N 1.714 122.923 121.223 -0.024 0.000 2.035 165 L HA -0.385 3.955 4.340 -0.001 0.000 0.243 165 L C 2.250 179.127 176.870 0.011 0.000 1.100 165 L CA 3.534 58.374 54.840 0.001 0.000 0.835 165 L CB -1.572 40.498 42.059 0.018 0.000 0.927 165 L HN 0.496 nan 8.230 nan 0.000 0.442 166 K N -0.315 120.107 120.400 0.036 0.000 2.044 166 K HA -0.358 3.962 4.320 -0.001 0.000 0.224 166 K C 1.947 178.545 176.600 -0.002 0.000 1.056 166 K CA 2.355 58.675 56.287 0.055 0.000 0.962 166 K CB -1.630 30.924 32.500 0.090 0.000 0.730 166 K HN 0.732 nan 8.250 nan 0.000 0.453 167 N N 1.554 120.246 118.700 -0.013 0.000 2.132 167 N HA -0.211 4.528 4.740 -0.001 0.000 0.191 167 N C 1.896 177.377 175.510 -0.049 0.000 1.015 167 N CA 1.647 54.676 53.050 -0.035 0.000 0.864 167 N CB -0.172 38.296 38.487 -0.031 0.000 1.006 167 N HN 0.321 nan 8.380 nan 0.000 0.430 168 L N 1.495 122.695 121.223 -0.038 0.000 2.017 168 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 168 L C 2.340 179.173 176.870 -0.062 0.000 1.073 168 L CA 1.243 56.058 54.840 -0.042 0.000 0.745 168 L CB -0.707 41.336 42.059 -0.026 0.000 0.894 168 L HN 0.178 nan 8.230 nan 0.000 0.432 169 I N -0.932 119.602 120.570 -0.060 0.000 2.065 169 I HA -0.431 3.738 4.170 -0.001 0.000 0.236 169 I C 2.354 178.365 176.117 -0.176 0.000 1.028 169 I CA 1.688 62.931 61.300 -0.095 0.000 1.299 169 I CB -0.792 37.161 38.000 -0.078 0.000 1.015 169 I HN 0.207 nan 8.210 nan 0.000 0.396 170 I N 1.079 121.522 120.570 -0.212 0.000 2.889 170 I HA -0.471 3.698 4.170 -0.001 0.000 0.209 170 I C 2.863 178.826 176.117 -0.257 0.000 0.878 170 I CA 3.007 64.132 61.300 -0.293 0.000 1.175 170 I CB -2.120 35.780 38.000 -0.167 0.000 0.900 170 I HN 0.591 nan 8.210 nan 0.000 0.357 171 T N -0.750 113.718 114.554 -0.143 0.000 2.536 171 T HA -0.355 3.994 4.350 -0.001 0.000 0.263 171 T C 1.925 176.564 174.700 -0.102 0.000 1.115 171 T CA 3.669 65.710 62.100 -0.098 0.000 1.180 171 T CB -1.577 67.253 68.868 -0.062 0.000 0.864 171 T HN 0.603 nan 8.240 nan 0.000 0.419 172 T N 1.739 116.237 114.554 -0.093 0.000 2.680 172 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 172 T C 2.021 176.666 174.700 -0.091 0.000 1.033 172 T CA 1.618 63.674 62.100 -0.074 0.000 1.152 172 T CB -0.741 68.092 68.868 -0.059 0.000 0.859 172 T HN 0.253 nan 8.240 nan 0.000 0.452 173 L N 1.804 122.922 121.223 -0.176 0.000 1.948 173 L HA -0.067 4.273 4.340 -0.001 0.000 0.212 173 L C 2.743 179.552 176.870 -0.102 0.000 1.074 173 L CA 2.172 56.879 54.840 -0.222 0.000 0.753 173 L CB -1.838 39.836 42.059 -0.642 0.000 0.888 173 L HN 0.368 nan 8.230 nan 0.000 0.432 174 N N 0.368 118.992 118.700 -0.127 0.000 2.111 174 N HA -0.243 4.496 4.740 -0.001 0.000 0.197 174 N C 1.569 177.094 175.510 0.026 0.000 1.011 174 N CA 1.387 54.458 53.050 0.035 0.000 0.880 174 N CB -0.524 37.964 38.487 0.001 0.000 1.031 174 N HN 0.406 nan 8.380 nan 0.000 0.444 175 N N 0.677 119.370 118.700 -0.012 0.000 2.174 175 N HA 0.023 4.763 4.740 -0.001 0.000 0.191 175 N C 0.039 175.551 175.510 0.003 0.000 1.059 175 N CA 0.745 53.792 53.050 -0.006 0.000 0.889 175 N CB -0.671 37.806 38.487 -0.017 0.000 1.069 175 N HN 0.180 nan 8.380 nan 0.000 0.461 176 A N 1.528 124.346 122.820 -0.004 0.000 2.598 176 A HA -0.060 4.259 4.320 -0.001 0.000 0.239 176 A C 0.074 177.668 177.584 0.017 0.000 1.032 176 A CA 0.347 52.387 52.037 0.005 0.000 0.760 176 A CB -0.468 18.533 19.000 0.001 0.000 0.946 176 A HN 0.540 nan 8.150 nan 0.000 0.512 177 E N 2.218 122.429 120.200 0.018 0.000 2.216 177 E HA 0.604 4.954 4.350 -0.001 0.000 0.279 177 E C -0.392 176.221 176.600 0.021 0.000 0.997 177 E CA -0.697 55.716 56.400 0.022 0.000 0.817 177 E CB 1.102 30.811 29.700 0.015 0.000 1.096 177 E HN 0.651 nan 8.360 nan 0.000 0.393 178 I N -0.401 120.183 120.570 0.025 0.000 2.569 178 I HA 0.575 4.744 4.170 -0.001 0.000 0.296 178 I C -0.777 175.345 176.117 0.009 0.000 1.028 178 I CA -1.420 59.892 61.300 0.019 0.000 1.082 178 I CB 1.601 39.617 38.000 0.027 0.000 1.264 178 I HN 0.535 nan 8.210 nan 0.000 0.429 179 I N 5.759 126.330 120.570 0.002 0.000 2.521 179 I HA 0.322 4.491 4.170 -0.001 0.000 0.277 179 I C -0.556 175.554 176.117 -0.012 0.000 1.054 179 I CA -0.718 60.579 61.300 -0.005 0.000 1.117 179 I CB 1.173 39.170 38.000 -0.004 0.000 1.217 179 I HN 0.644 nan 8.210 nan 0.000 0.469 180 R N 3.431 123.921 120.500 -0.018 0.000 2.216 180 R HA 0.282 4.622 4.340 -0.001 0.000 0.332 180 R C -0.532 175.751 176.300 -0.028 0.000 1.056 180 R CA -0.633 55.452 56.100 -0.025 0.000 0.901 180 R CB -0.090 30.191 30.300 -0.032 0.000 1.039 180 R HN 0.529 nan 8.270 nan 0.000 0.456 181 N N 1.804 120.487 118.700 -0.029 0.000 2.454 181 N HA -0.026 4.714 4.740 -0.001 0.000 0.260 181 N C 0.110 175.602 175.510 -0.030 0.000 1.218 181 N CA -0.160 52.873 53.050 -0.030 0.000 0.904 181 N CB 0.641 39.105 38.487 -0.038 0.000 1.065 181 N HN 0.454 nan 8.380 nan 0.000 0.462 182 T N 1.942 116.482 114.554 -0.023 0.000 2.673 182 T HA -0.137 4.213 4.350 -0.001 0.000 0.248 182 T C 1.145 175.841 174.700 -0.006 0.000 1.080 182 T CA 1.202 63.291 62.100 -0.019 0.000 1.203 182 T CB -0.534 68.325 68.868 -0.015 0.000 0.893 182 T HN 0.675 nan 8.240 nan 0.000 0.404 183 E N 1.802 122.002 120.200 0.000 0.000 2.108 183 E HA -0.118 4.231 4.350 -0.001 0.000 0.203 183 E C 1.309 177.923 176.600 0.024 0.000 1.022 183 E CA 0.990 57.398 56.400 0.015 0.000 0.823 183 E CB -0.524 29.185 29.700 0.014 0.000 0.744 183 E HN 0.251 nan 8.360 nan 0.000 0.456 184 S N 0.724 116.418 115.700 -0.011 0.000 2.586 184 S HA -0.076 4.394 4.470 -0.001 0.000 0.256 184 S C 0.080 174.676 174.600 -0.007 0.000 1.392 184 S CA -0.072 58.099 58.200 -0.048 0.000 0.983 184 S CB -0.069 63.014 63.200 -0.195 0.000 0.897 184 S HN 0.289 nan 8.310 nan 0.000 0.566 185 Y N 0.577 120.904 120.300 0.044 0.000 2.402 185 Y HA 0.499 5.049 4.550 -0.000 0.000 0.333 185 Y C 0.029 175.977 175.900 0.081 0.000 1.076 185 Y CA -1.821 56.308 58.100 0.047 0.000 1.299 185 Y CB -0.327 38.130 38.460 -0.005 0.000 1.197 185 Y HN 0.450 nan 8.280 nan 0.000 0.517 186 F N 4.543 124.545 119.950 0.086 0.000 2.571 186 F HA 0.271 4.798 4.527 -0.001 0.000 0.384 186 F C 0.236 176.091 175.800 0.091 0.000 1.058 186 F CA -0.712 57.307 58.000 0.033 0.000 1.200 186 F CB 0.721 39.743 39.000 0.037 0.000 1.077 186 F HN 0.744 nan 8.300 nan 0.000 0.558 187 K N 4.608 125.078 120.400 0.118 0.000 2.102 187 K HA 0.116 4.435 4.320 -0.001 0.000 0.208 187 K C 0.439 177.095 176.600 0.094 0.000 1.027 187 K CA 0.424 56.718 56.287 0.012 0.000 0.958 187 K CB -0.119 32.396 32.500 0.025 0.000 0.819 187 K HN 0.823 nan 8.250 nan 0.000 0.453 188 M N 2.484 122.239 119.600 0.259 0.000 3.908 188 M HA -0.124 4.355 4.480 -0.001 0.000 0.158 188 M C -2.416 174.000 176.300 0.193 0.000 1.511 188 M CA -0.514 54.957 55.300 0.286 0.000 1.055 188 M CB -0.369 32.546 32.600 0.526 0.000 1.336 188 M HN -0.008 nan 8.290 nan 0.000 0.324 189 P HA 0.243 nan 4.420 nan 0.000 0.291 189 P C -0.820 176.552 177.300 0.120 0.000 1.287 189 P CA 0.051 63.209 63.100 0.096 0.000 0.767 189 P CB 0.443 32.185 31.700 0.071 0.000 1.290 190 L N -0.114 121.170 121.223 0.101 0.000 2.518 190 L HA 0.207 4.546 4.340 -0.001 0.000 0.262 190 L C 0.840 177.768 176.870 0.096 0.000 0.982 190 L CA -0.631 54.283 54.840 0.123 0.000 0.873 190 L CB 1.436 43.569 42.059 0.123 0.000 1.198 190 L HN 0.239 nan 8.230 nan 0.000 0.427 191 D N 0.414 120.888 120.400 0.124 0.000 2.088 191 D HA -0.103 4.537 4.640 -0.001 0.000 0.196 191 D C 0.174 176.458 176.300 -0.027 0.000 0.983 191 D CA 1.367 55.391 54.000 0.040 0.000 0.846 191 D CB -0.084 40.821 40.800 0.175 0.000 0.992 191 D HN 0.464 nan 8.370 nan 0.000 0.448 192 H N -0.992 118.178 119.070 0.165 0.000 2.569 192 H HA 0.774 5.330 4.556 -0.001 0.000 0.357 192 H C -0.776 174.716 175.328 0.274 0.000 1.153 192 H CA -1.108 55.108 56.048 0.280 0.000 1.193 192 H CB 2.182 32.192 29.762 0.414 0.000 1.602 192 H HN 0.362 nan 8.280 nan 0.000 0.523 193 A N 2.877 125.893 122.820 0.328 0.000 3.409 193 A HA 0.359 4.679 4.320 -0.001 0.000 0.282 193 A C -1.173 176.482 177.584 0.118 0.000 1.064 193 A CA -0.513 51.650 52.037 0.209 0.000 0.889 193 A CB -0.559 18.505 19.000 0.106 0.000 1.251 193 A HN 0.409 nan 8.150 nan 0.000 0.538 194 F N 1.539 121.558 119.950 0.114 0.000 2.368 194 F HA 0.600 5.127 4.527 -0.001 0.000 0.308 194 F C -1.880 173.953 175.800 0.055 0.000 1.198 194 F CA -1.653 56.395 58.000 0.081 0.000 1.130 194 F CB 1.024 40.075 39.000 0.084 0.000 1.300 194 F HN 0.223 nan 8.300 nan 0.000 0.537 195 P HA 0.429 nan 4.420 nan 0.000 0.312 195 P C -0.964 176.419 177.300 0.138 0.000 1.499 195 P CA -0.246 62.939 63.100 0.142 0.000 1.128 195 P CB 2.590 34.343 31.700 0.087 0.000 1.264 196 I N 2.513 123.135 120.570 0.088 0.000 2.914 196 I HA 0.191 4.361 4.170 -0.001 0.000 0.303 196 I C -0.676 175.462 176.117 0.035 0.000 1.553 196 I CA -0.582 60.754 61.300 0.060 0.000 0.799 196 I CB 0.002 38.028 38.000 0.043 0.000 2.056 196 I HN 0.316 nan 8.210 nan 0.000 0.613 197 K N 3.569 123.989 120.400 0.035 0.000 5.530 197 K HA -0.217 4.103 4.320 -0.001 0.000 0.493 197 K C 0.805 177.415 176.600 0.017 0.000 1.192 197 K CA 0.972 57.273 56.287 0.023 0.000 1.270 197 K CB -1.072 31.439 32.500 0.018 0.000 1.888 197 K HN 1.038 nan 8.250 nan 0.000 0.326 198 G N 0.248 109.058 108.800 0.017 0.000 2.195 198 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.224 198 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.224 198 G C 0.149 175.057 174.900 0.014 0.000 0.990 198 G CA 0.053 45.160 45.100 0.012 0.000 0.639 198 G HN 1.291 nan 8.290 nan 0.000 0.514 199 A N 0.261 123.095 122.820 0.023 0.000 3.410 199 A HA 0.748 5.067 4.320 -0.001 0.000 0.276 199 A C 1.496 179.108 177.584 0.048 0.000 0.995 199 A CA 0.947 53.001 52.037 0.030 0.000 0.934 199 A CB 0.036 19.050 19.000 0.023 0.000 1.191 199 A HN 1.501 nan 8.150 nan 0.000 0.511 200 G N 0.370 109.195 108.800 0.042 0.000 2.446 200 G HA2 0.024 3.983 3.960 -0.001 0.000 0.217 200 G HA3 0.024 3.983 3.960 -0.001 0.000 0.217 200 G C 0.692 175.626 174.900 0.056 0.000 1.168 200 G CA 1.632 46.759 45.100 0.046 0.000 0.771 200 G HN 0.539 nan 8.290 nan 0.000 0.551 201 T N 0.798 115.386 114.554 0.057 0.000 2.977 201 T HA 0.438 4.787 4.350 -0.001 0.000 0.346 201 T C -0.462 174.289 174.700 0.085 0.000 1.140 201 T CA -0.454 61.687 62.100 0.067 0.000 1.040 201 T CB 1.939 70.841 68.868 0.056 0.000 1.046 201 T HN -0.064 nan 8.240 nan 0.000 0.494 202 V N 4.226 124.211 119.914 0.118 0.000 2.162 202 V HA 0.180 4.299 4.120 -0.001 0.000 0.255 202 V C 0.489 176.689 176.094 0.175 0.000 1.304 202 V CA -0.591 61.792 62.300 0.138 0.000 1.198 202 V CB 0.104 32.031 31.823 0.172 0.000 1.333 202 V HN 0.625 nan 8.190 nan 0.000 0.493 203 V N 5.251 125.255 119.914 0.148 0.000 2.372 203 V HA 0.254 4.374 4.120 -0.001 0.000 0.261 203 V C 1.060 177.274 176.094 0.201 0.000 1.055 203 V CA 0.279 62.681 62.300 0.170 0.000 0.930 203 V CB 0.937 32.846 31.823 0.144 0.000 1.031 203 V HN 0.968 nan 8.190 nan 0.000 0.479 204 T N 2.215 116.926 114.554 0.262 0.000 2.861 204 T HA 0.897 5.247 4.350 -0.001 0.000 0.265 204 T C 0.505 175.362 174.700 0.263 0.000 1.104 204 T CA -0.152 62.135 62.100 0.312 0.000 0.987 204 T CB 1.181 70.350 68.868 0.502 0.000 2.051 204 T HN 1.581 nan 8.240 nan 0.000 0.570 205 G N -0.251 108.703 108.800 0.256 0.000 2.663 205 G HA2 0.195 4.155 3.960 -0.001 0.000 0.686 205 G HA3 0.195 4.155 3.960 -0.001 0.000 0.686 205 G C -0.573 174.424 174.900 0.162 0.000 1.288 205 G CA -0.513 44.696 45.100 0.181 0.000 0.836 205 G HN 0.998 nan 8.290 nan 0.000 0.584 206 T N 0.807 115.435 114.554 0.123 0.000 2.767 206 T HA 0.517 4.866 4.350 -0.001 0.000 0.284 206 T C 0.768 175.523 174.700 0.092 0.000 0.973 206 T CA -0.394 61.766 62.100 0.101 0.000 0.996 206 T CB 1.383 70.297 68.868 0.077 0.000 0.927 206 T HN 0.666 nan 8.240 nan 0.000 0.456 207 I N 4.484 125.090 120.570 0.060 0.000 2.996 207 I HA -0.048 4.121 4.170 -0.001 0.000 0.285 207 I C 1.527 177.683 176.117 0.065 0.000 1.173 207 I CA 0.255 61.594 61.300 0.065 0.000 1.396 207 I CB -0.885 37.079 38.000 -0.060 0.000 1.470 207 I HN 0.574 nan 8.210 nan 0.000 0.586 208 N N 4.578 123.337 118.700 0.099 0.000 1.997 208 N HA -0.131 4.608 4.740 -0.001 0.000 0.198 208 N C -0.010 175.508 175.510 0.014 0.000 1.070 208 N CA 1.683 54.760 53.050 0.044 0.000 0.864 208 N CB 0.115 38.625 38.487 0.037 0.000 1.066 208 N HN 0.501 nan 8.380 nan 0.000 0.425 209 K N -1.401 119.006 120.400 0.011 0.000 2.435 209 K HA 0.628 4.947 4.320 -0.001 0.000 0.251 209 K C -0.112 176.488 176.600 0.001 0.000 0.954 209 K CA -0.354 55.909 56.287 -0.040 0.000 0.820 209 K CB 2.291 34.714 32.500 -0.128 0.000 1.292 209 K HN 0.368 nan 8.250 nan 0.000 0.436 210 G N 0.992 109.787 108.800 -0.008 0.000 2.548 210 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.208 210 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.208 210 G C -0.821 174.111 174.900 0.054 0.000 1.308 210 G CA -0.628 44.502 45.100 0.049 0.000 0.924 210 G HN 0.491 nan 8.290 nan 0.000 0.540 211 I N -1.210 119.416 120.570 0.094 0.000 3.322 211 I HA 0.835 5.005 4.170 -0.001 0.000 0.313 211 I C -0.304 175.754 176.117 -0.098 0.000 1.129 211 I CA -1.314 59.972 61.300 -0.023 0.000 0.963 211 I CB 2.068 40.063 38.000 -0.009 0.000 1.273 211 I HN 0.867 nan 8.210 nan 0.000 0.473 212 V N 1.902 121.693 119.914 -0.204 0.000 3.087 212 V HA 0.572 4.692 4.120 -0.001 0.000 0.306 212 V C -1.334 174.697 176.094 -0.104 0.000 1.187 212 V CA -0.410 61.746 62.300 -0.239 0.000 0.999 212 V CB 2.337 33.810 31.823 -0.583 0.000 1.049 212 V HN 0.665 nan 8.190 nan 0.000 0.431 213 K N 1.861 122.240 120.400 -0.035 0.000 2.208 213 K HA 0.611 4.930 4.320 -0.001 0.000 0.240 213 K C -1.069 175.529 176.600 -0.003 0.000 1.088 213 K CA -0.544 55.735 56.287 -0.013 0.000 0.902 213 K CB 1.703 34.211 32.500 0.013 0.000 1.355 213 K HN 0.572 nan 8.250 nan 0.000 0.526 214 V N 0.835 120.753 119.914 0.006 0.000 2.465 214 V HA 0.418 4.537 4.120 -0.001 0.000 0.279 214 V C 0.792 176.899 176.094 0.022 0.000 1.045 214 V CA 0.982 63.290 62.300 0.012 0.000 0.938 214 V CB 0.280 32.109 31.823 0.010 0.000 0.986 214 V HN 0.895 nan 8.190 nan 0.000 0.467 215 G N 4.634 113.450 108.800 0.027 0.000 2.233 215 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.270 215 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.270 215 G C -0.039 174.885 174.900 0.039 0.000 1.011 215 G CA 0.658 45.777 45.100 0.032 0.000 0.762 215 G HN 0.823 nan 8.290 nan 0.000 0.511 216 D N -0.186 120.245 120.400 0.051 0.000 2.383 216 D HA 0.511 5.150 4.640 -0.001 0.000 0.248 216 D C 0.472 176.813 176.300 0.067 0.000 1.170 216 D CA -0.186 53.850 54.000 0.060 0.000 0.977 216 D CB 0.731 41.577 40.800 0.076 0.000 1.120 216 D HN 0.215 nan 8.370 nan 0.000 0.481 217 E N 1.037 121.272 120.200 0.059 0.000 2.199 217 E HA 0.444 4.793 4.350 -0.001 0.000 0.269 217 E C -1.464 175.168 176.600 0.053 0.000 0.899 217 E CA -0.515 55.916 56.400 0.052 0.000 0.772 217 E CB 1.015 30.735 29.700 0.033 0.000 1.155 217 E HN 0.146 nan 8.360 nan 0.000 0.408 218 L N 1.822 123.075 121.223 0.049 0.000 2.669 218 L HA 0.439 4.778 4.340 -0.001 0.000 0.255 218 L C -0.392 176.474 176.870 -0.006 0.000 1.123 218 L CA -0.737 54.117 54.840 0.023 0.000 0.941 218 L CB 0.981 43.063 42.059 0.037 0.000 1.552 218 L HN 0.545 nan 8.230 nan 0.000 0.394 219 K N -0.203 120.171 120.400 -0.044 0.000 2.098 219 K HA 0.671 4.990 4.320 -0.001 0.000 0.257 219 K C -1.009 175.557 176.600 -0.056 0.000 0.999 219 K CA -0.587 55.667 56.287 -0.054 0.000 0.924 219 K CB 1.147 33.600 32.500 -0.078 0.000 1.028 219 K HN 0.182 nan 8.250 nan 0.000 0.466 220 V N 3.720 123.611 119.914 -0.039 0.000 2.349 220 V HA 0.097 4.217 4.120 -0.001 0.000 0.284 220 V C 0.883 176.954 176.094 -0.037 0.000 1.014 220 V CA -0.519 61.764 62.300 -0.028 0.000 0.826 220 V CB 0.914 32.735 31.823 -0.004 0.000 1.009 220 V HN 0.726 nan 8.190 nan 0.000 0.431 221 L N 5.392 126.587 121.223 -0.046 0.000 2.201 221 L HA -0.030 4.309 4.340 -0.001 0.000 0.212 221 L C -0.049 176.797 176.870 -0.041 0.000 1.105 221 L CA 1.304 56.114 54.840 -0.051 0.000 0.775 221 L CB -1.040 40.987 42.059 -0.054 0.000 0.913 221 L HN 0.534 nan 8.230 nan 0.000 0.440 222 P HA -0.130 nan 4.420 nan 0.000 0.216 222 P C 1.562 178.833 177.300 -0.048 0.000 1.153 222 P CA 1.429 64.507 63.100 -0.037 0.000 0.844 222 P CB 0.167 31.854 31.700 -0.022 0.000 0.787 223 I N -2.127 118.421 120.570 -0.037 0.000 4.035 223 I HA 0.109 4.279 4.170 -0.001 0.000 0.321 223 I C 0.450 176.547 176.117 -0.033 0.000 1.289 223 I CA 0.236 61.514 61.300 -0.037 0.000 1.236 223 I CB -1.381 36.604 38.000 -0.025 0.000 1.076 223 I HN -0.007 nan 8.210 nan 0.000 0.418 224 N N 0.681 119.360 118.700 -0.035 0.000 2.850 224 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 224 N C 0.212 175.706 175.510 -0.027 0.000 1.060 224 N CA 0.607 53.636 53.050 -0.036 0.000 0.825 224 N CB -1.170 37.293 38.487 -0.039 0.000 1.132 224 N HN 0.280 nan 8.380 nan 0.000 0.564 225 M N 0.852 120.441 119.600 -0.018 0.000 2.219 225 M HA 0.077 4.556 4.480 -0.001 0.000 0.353 225 M C 0.921 177.218 176.300 -0.006 0.000 1.304 225 M CA 0.113 55.407 55.300 -0.009 0.000 1.115 225 M CB 0.671 33.270 32.600 -0.002 0.000 1.664 225 M HN 0.298 nan 8.290 nan 0.000 0.459 226 S N 2.931 118.629 115.700 -0.003 0.000 2.579 226 S HA 0.505 4.975 4.470 -0.001 0.000 0.275 226 S C -0.136 174.472 174.600 0.013 0.000 1.345 226 S CA -0.413 57.789 58.200 0.003 0.000 1.031 226 S CB 0.745 63.946 63.200 0.003 0.000 0.892 226 S HN 0.796 nan 8.310 nan 0.000 0.529 227 T N -0.540 114.028 114.554 0.023 0.000 3.012 227 T HA 0.532 4.881 4.350 -0.001 0.000 0.330 227 T C -1.374 173.354 174.700 0.047 0.000 1.321 227 T CA -1.100 61.021 62.100 0.035 0.000 1.067 227 T CB 1.077 69.970 68.868 0.042 0.000 1.235 227 T HN 0.742 nan 8.240 nan 0.000 0.479 228 K N 1.283 121.710 120.400 0.045 0.000 2.208 228 K HA 0.830 5.150 4.320 -0.001 0.000 0.247 228 K C -1.303 175.330 176.600 0.055 0.000 0.953 228 K CA -1.158 55.159 56.287 0.049 0.000 0.837 228 K CB 2.543 35.065 32.500 0.037 0.000 1.131 228 K HN 0.488 nan 8.250 nan 0.000 0.431 229 V N 2.718 122.667 119.914 0.059 0.000 2.624 229 V HA 0.203 4.323 4.120 -0.001 0.000 0.294 229 V C 0.674 176.795 176.094 0.044 0.000 1.077 229 V CA -0.773 61.561 62.300 0.056 0.000 0.905 229 V CB 1.392 33.260 31.823 0.074 0.000 1.025 229 V HN 0.827 nan 8.190 nan 0.000 0.440 230 R N 2.178 122.699 120.500 0.034 0.000 2.055 230 R HA 0.070 4.409 4.340 -0.001 0.000 0.228 230 R C 1.167 177.481 176.300 0.023 0.000 1.143 230 R CA 1.482 57.597 56.100 0.026 0.000 0.945 230 R CB 0.166 30.478 30.300 0.020 0.000 0.841 230 R HN 0.627 nan 8.270 nan 0.000 0.429 231 S N -0.576 115.138 115.700 0.023 0.000 2.608 231 S HA 0.487 4.956 4.470 -0.001 0.000 0.291 231 S C -0.801 173.815 174.600 0.027 0.000 1.146 231 S CA -0.777 57.435 58.200 0.021 0.000 1.043 231 S CB 1.141 64.351 63.200 0.015 0.000 1.037 231 S HN 0.183 nan 8.310 nan 0.000 0.520 232 I N 3.447 124.036 120.570 0.032 0.000 2.464 232 I HA 0.268 4.437 4.170 -0.001 0.000 0.277 232 I C 0.416 176.578 176.117 0.075 0.000 1.040 232 I CA -0.050 61.279 61.300 0.049 0.000 1.153 232 I CB 1.523 39.544 38.000 0.035 0.000 1.274 232 I HN 0.740 nan 8.210 nan 0.000 0.469 233 Q N 5.841 125.673 119.800 0.053 0.000 2.516 233 Q HA -0.049 4.290 4.340 -0.001 0.000 0.245 233 Q C -0.600 175.438 176.000 0.064 0.000 0.958 233 Q CA 0.010 55.826 55.803 0.022 0.000 0.959 233 Q CB -0.302 28.412 28.738 -0.040 0.000 1.403 233 Q HN 0.539 nan 8.270 nan 0.000 0.405 234 Y N 1.342 121.663 120.300 0.035 0.000 2.465 234 Y HA 0.141 4.690 4.550 -0.001 0.000 0.331 234 Y C -0.346 175.667 175.900 0.188 0.000 1.102 234 Y CA -0.665 57.492 58.100 0.094 0.000 1.358 234 Y CB 0.042 38.543 38.460 0.069 0.000 1.213 234 Y HN 0.452 nan 8.280 nan 0.000 0.525 235 F N 5.554 124.947 119.950 -0.928 0.000 2.983 235 F HA -0.329 4.197 4.527 -0.001 0.000 0.288 235 F C 0.788 176.334 175.800 -0.423 0.000 0.980 235 F CA 0.703 58.192 58.000 -0.852 0.000 0.965 235 F CB -1.158 37.012 39.000 -1.384 0.000 0.967 235 F HN 0.797 nan 8.300 nan 0.000 0.800 236 K N -0.420 119.784 120.400 -0.327 0.000 2.948 236 K HA -0.248 4.071 4.320 -0.001 0.000 0.253 236 K C 0.077 176.557 176.600 -0.200 0.000 0.970 236 K CA 1.537 57.660 56.287 -0.274 0.000 0.716 236 K CB -1.269 31.032 32.500 -0.332 0.000 1.249 236 K HN 0.821 nan 8.250 nan 0.000 0.483 237 E N -1.258 118.858 120.200 -0.139 0.000 2.311 237 E HA 0.294 4.644 4.350 -0.001 0.000 0.281 237 E C -0.547 176.037 176.600 -0.025 0.000 0.905 237 E CA -0.833 55.521 56.400 -0.078 0.000 0.778 237 E CB 1.454 31.116 29.700 -0.063 0.000 1.240 237 E HN 0.106 nan 8.360 nan 0.000 0.410 238 S N 1.868 117.558 115.700 -0.017 0.000 2.544 238 S HA 0.431 4.900 4.470 -0.001 0.000 0.290 238 S C 0.365 174.983 174.600 0.030 0.000 1.276 238 S CA -0.197 58.007 58.200 0.007 0.000 1.075 238 S CB 0.208 63.406 63.200 -0.003 0.000 0.849 238 S HN 0.579 nan 8.310 nan 0.000 0.494 239 V N 2.860 122.805 119.914 0.051 0.000 3.187 239 V HA 0.455 4.575 4.120 -0.001 0.000 0.303 239 V C -0.155 175.967 176.094 0.046 0.000 1.529 239 V CA -0.855 61.479 62.300 0.057 0.000 1.042 239 V CB 1.639 33.523 31.823 0.101 0.000 1.089 239 V HN 0.825 nan 8.190 nan 0.000 0.471 240 M N -0.976 118.640 119.600 0.026 0.000 2.199 240 M HA 0.355 4.835 4.480 -0.001 0.000 0.191 240 M C -0.131 176.145 176.300 -0.040 0.000 1.744 240 M CA 0.169 55.467 55.300 -0.002 0.000 1.005 240 M CB -0.338 32.260 32.600 -0.003 0.000 1.478 240 M HN 0.617 nan 8.290 nan 0.000 0.585 241 E N 2.385 122.562 120.200 -0.038 0.000 2.734 241 E HA 0.334 4.684 4.350 -0.001 0.000 0.235 241 E C -0.452 176.087 176.600 -0.103 0.000 1.107 241 E CA 0.417 56.778 56.400 -0.064 0.000 0.951 241 E CB -0.662 29.014 29.700 -0.040 0.000 0.955 241 E HN 0.336 nan 8.360 nan 0.000 0.515 242 A N 4.421 127.147 122.820 -0.156 0.000 2.340 242 A HA 0.335 4.655 4.320 -0.001 0.000 0.297 242 A C 0.077 177.537 177.584 -0.206 0.000 1.195 242 A CA -0.979 50.928 52.037 -0.217 0.000 0.769 242 A CB 0.578 19.432 19.000 -0.243 0.000 1.163 242 A HN 0.383 nan 8.150 nan 0.000 0.472 243 K N 0.985 121.276 120.400 -0.181 0.000 2.181 243 K HA 0.411 4.731 4.320 -0.001 0.000 0.239 243 K C 0.697 177.215 176.600 -0.138 0.000 1.073 243 K CA 0.286 56.493 56.287 -0.135 0.000 0.839 243 K CB 0.367 32.797 32.500 -0.116 0.000 1.116 243 K HN 0.760 nan 8.250 nan 0.000 0.518 244 A N -0.181 122.585 122.820 -0.091 0.000 2.388 244 A HA 0.471 4.791 4.320 -0.001 0.000 0.257 244 A C 0.751 178.292 177.584 -0.072 0.000 1.095 244 A CA 0.435 52.432 52.037 -0.066 0.000 0.791 244 A CB -0.125 18.853 19.000 -0.036 0.000 1.029 244 A HN 0.811 nan 8.150 nan 0.000 0.489 245 G N 1.643 110.411 108.800 -0.053 0.000 2.173 245 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.174 245 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.174 245 G C -0.714 174.157 174.900 -0.048 0.000 1.025 245 G CA 0.041 45.119 45.100 -0.036 0.000 0.706 245 G HN 0.999 nan 8.290 nan 0.000 0.499 246 D N -0.389 119.973 120.400 -0.063 0.000 2.686 246 D HA 0.284 4.923 4.640 -0.001 0.000 0.249 246 D C 0.208 176.573 176.300 0.109 0.000 1.260 246 D CA -0.843 53.126 54.000 -0.052 0.000 0.910 246 D CB 1.333 41.878 40.800 -0.425 0.000 1.323 246 D HN 0.185 nan 8.370 nan 0.000 0.561 247 R N 1.956 122.598 120.500 0.236 0.000 4.045 247 R HA 0.117 4.457 4.340 -0.001 0.000 0.174 247 R C 0.555 177.076 176.300 0.368 0.000 1.805 247 R CA -0.251 56.013 56.100 0.273 0.000 1.368 247 R CB -0.564 29.898 30.300 0.269 0.000 1.362 247 R HN 0.426 nan 8.270 nan 0.000 0.777 248 V N -0.414 119.666 119.914 0.277 0.000 3.185 248 V HA 0.632 4.751 4.120 -0.001 0.000 0.305 248 V C 0.584 176.810 176.094 0.219 0.000 1.090 248 V CA -0.360 62.096 62.300 0.259 0.000 1.107 248 V CB 1.463 33.370 31.823 0.139 0.000 1.061 248 V HN 0.448 nan 8.190 nan 0.000 0.480 249 G N 3.366 112.255 108.800 0.149 0.000 2.415 249 G HA2 0.650 4.609 3.960 -0.001 0.000 0.327 249 G HA3 0.650 4.609 3.960 -0.001 0.000 0.327 249 G C -0.769 174.183 174.900 0.087 0.000 1.182 249 G CA -0.942 44.220 45.100 0.103 0.000 0.924 249 G HN 0.584 nan 8.290 nan 0.000 0.470 250 M N 1.290 120.952 119.600 0.103 0.000 2.393 250 M HA 0.570 5.049 4.480 -0.001 0.000 0.316 250 M C -0.197 176.151 176.300 0.080 0.000 1.087 250 M CA -1.337 54.019 55.300 0.093 0.000 0.937 250 M CB 1.791 34.465 32.600 0.123 0.000 1.668 250 M HN 0.572 nan 8.290 nan 0.000 0.438 251 A N 5.626 128.484 122.820 0.063 0.000 2.316 251 A HA 0.790 5.110 4.320 -0.001 0.000 0.324 251 A C -0.430 177.188 177.584 0.056 0.000 1.375 251 A CA -0.549 51.520 52.037 0.053 0.000 0.882 251 A CB 0.226 19.247 19.000 0.036 0.000 1.152 251 A HN 0.832 nan 8.150 nan 0.000 0.512 252 I N 1.117 121.723 120.570 0.061 0.000 2.648 252 I HA 0.351 4.521 4.170 -0.001 0.000 0.304 252 I C 0.103 176.247 176.117 0.046 0.000 1.009 252 I CA -0.778 60.557 61.300 0.059 0.000 1.114 252 I CB 1.846 39.888 38.000 0.069 0.000 1.293 252 I HN 0.618 nan 8.210 nan 0.000 0.449 253 Q N 1.745 121.570 119.800 0.041 0.000 2.205 253 Q HA 0.421 4.761 4.340 -0.001 0.000 0.249 253 Q C 0.374 176.391 176.000 0.029 0.000 0.948 253 Q CA -0.609 55.212 55.803 0.032 0.000 0.895 253 Q CB 1.557 30.312 28.738 0.028 0.000 1.249 253 Q HN 0.954 nan 8.270 nan 0.000 0.458 254 G N 0.443 109.257 108.800 0.023 0.000 2.352 254 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.283 254 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.283 254 G C -0.531 174.382 174.900 0.022 0.000 0.946 254 G CA 0.108 45.219 45.100 0.019 0.000 1.317 254 G HN 0.327 nan 8.290 nan 0.000 0.478 255 V N 1.345 121.273 119.914 0.024 0.000 2.823 255 V HA 0.321 4.440 4.120 -0.001 0.000 0.296 255 V C -0.572 175.537 176.094 0.024 0.000 1.250 255 V CA -1.318 60.998 62.300 0.027 0.000 0.939 255 V CB 1.988 33.834 31.823 0.037 0.000 1.062 255 V HN 0.410 nan 8.190 nan 0.000 0.433 256 D N 1.804 122.215 120.400 0.018 0.000 2.388 256 D HA 0.638 5.278 4.640 -0.001 0.000 0.254 256 D C 0.990 177.291 176.300 0.002 0.000 1.111 256 D CA 0.297 54.304 54.000 0.012 0.000 0.993 256 D CB 2.423 43.228 40.800 0.009 0.000 1.118 256 D HN 0.610 nan 8.370 nan 0.000 0.502 257 A N 0.871 123.686 122.820 -0.007 0.000 1.872 257 A HA -0.106 4.214 4.320 -0.001 0.000 0.214 257 A C 1.664 179.190 177.584 -0.098 0.000 1.187 257 A CA 1.283 53.298 52.037 -0.037 0.000 0.614 257 A CB 0.004 18.994 19.000 -0.017 0.000 0.826 257 A HN 0.216 nan 8.150 nan 0.000 0.442 258 K N -0.165 120.195 120.400 -0.067 0.000 2.374 258 K HA 0.159 4.479 4.320 -0.001 0.000 0.196 258 K C 1.084 177.671 176.600 -0.023 0.000 1.023 258 K CA 0.153 56.394 56.287 -0.077 0.000 1.103 258 K CB 0.385 32.854 32.500 -0.051 0.000 0.848 258 K HN 0.425 nan 8.250 nan 0.000 0.528 259 Q N 0.714 120.512 119.800 -0.003 0.000 2.373 259 Q HA 0.091 4.430 4.340 -0.001 0.000 0.206 259 Q C 0.358 176.388 176.000 0.049 0.000 0.942 259 Q CA 0.112 55.934 55.803 0.032 0.000 0.953 259 Q CB -0.162 28.589 28.738 0.022 0.000 1.022 259 Q HN 0.387 nan 8.270 nan 0.000 0.502 260 I N -2.923 117.658 120.570 0.018 0.000 2.307 260 I HA 0.174 4.344 4.170 -0.001 0.000 0.289 260 I C 0.313 176.453 176.117 0.039 0.000 1.021 260 I CA -0.685 60.628 61.300 0.022 0.000 1.224 260 I CB 0.508 38.484 38.000 -0.039 0.000 1.376 260 I HN -0.171 nan 8.210 nan 0.000 0.470 261 Y N 5.852 126.131 120.300 -0.036 0.000 2.529 261 Y HA 0.150 4.700 4.550 -0.001 0.000 0.290 261 Y C 1.659 177.540 175.900 -0.032 0.000 1.177 261 Y CA 0.285 58.367 58.100 -0.031 0.000 1.305 261 Y CB -0.126 38.324 38.460 -0.017 0.000 1.047 261 Y HN 0.832 nan 8.280 nan 0.000 0.522 262 R N -1.008 119.461 120.500 -0.051 0.000 3.936 262 R HA -0.147 4.193 4.340 -0.001 0.000 0.366 262 R C -0.137 176.155 176.300 -0.014 0.000 1.158 262 R CA 0.619 56.669 56.100 -0.083 0.000 0.969 262 R CB -1.461 28.733 30.300 -0.176 0.000 1.504 262 R HN 0.534 nan 8.270 nan 0.000 0.538 266 L N 5.356 126.579 121.223 0.000 0.000 2.697 266 L HA 0.176 4.516 4.340 -0.001 0.000 0.239 266 L C 0.421 177.104 176.870 -0.312 0.000 1.430 266 L CA 1.063 55.869 54.840 -0.056 0.000 1.193 266 L CB -0.596 41.505 42.059 0.070 0.000 1.516 266 L HN 0.534 nan 8.230 nan 0.000 0.439 267 T N 0.420 114.807 114.554 -0.278 0.000 2.781 267 T HA 0.518 4.867 4.350 -0.001 0.000 0.305 267 T C 0.075 174.597 174.700 -0.296 0.000 1.001 267 T CA -0.438 61.434 62.100 -0.380 0.000 0.950 267 T CB 0.584 69.403 68.868 -0.083 0.000 0.955 267 T HN 0.453 nan 8.240 nan 0.000 0.471 268 S N 2.519 117.977 115.700 -0.404 0.000 2.634 268 S HA 0.792 5.262 4.470 -0.001 0.000 0.296 268 S C -0.321 174.237 174.600 -0.070 0.000 1.104 268 S CA -1.202 56.884 58.200 -0.190 0.000 0.920 268 S CB 1.851 64.978 63.200 -0.121 0.000 1.111 268 S HN 0.635 nan 8.310 nan 0.000 0.493 269 K N 1.139 121.523 120.400 -0.026 0.000 3.050 269 K HA -0.102 4.218 4.320 -0.001 0.000 0.240 269 K C -1.650 174.942 176.600 -0.013 0.000 1.232 269 K CA 0.244 56.553 56.287 0.037 0.000 0.731 269 K CB -1.661 30.920 32.500 0.136 0.000 1.650 269 K HN 0.947 nan 8.250 nan 0.000 0.529 270 D N 0.185 120.530 120.400 -0.091 0.000 3.508 270 D HA -0.160 4.479 4.640 -0.001 0.000 0.232 270 D C -0.244 175.824 176.300 -0.386 0.000 1.131 270 D CA 1.869 55.771 54.000 -0.163 0.000 1.040 270 D CB -0.489 40.260 40.800 -0.086 0.000 0.879 270 D HN 0.435 nan 8.370 nan 0.000 0.407 271 T N 0.282 114.499 114.554 -0.561 0.000 2.882 271 T HA 0.303 4.653 4.350 -0.001 0.000 0.287 271 T C 1.299 175.506 174.700 -0.822 0.000 0.992 271 T CA -0.498 60.908 62.100 -1.157 0.000 1.076 271 T CB 0.906 69.369 68.868 -0.674 0.000 0.961 271 T HN 0.163 nan 8.240 nan 0.000 0.490 272 K N 3.335 123.149 120.400 -0.975 0.000 2.404 272 K HA 0.265 4.585 4.320 -0.001 0.000 0.194 272 K C 0.267 176.759 176.600 -0.179 0.000 1.023 272 K CA 0.011 56.108 56.287 -0.317 0.000 1.094 272 K CB 0.187 32.663 32.500 -0.039 0.000 0.841 272 K HN 0.493 nan 8.250 nan 0.000 0.523 273 L N 3.995 125.113 121.223 -0.174 0.000 2.600 273 L HA 0.000 4.340 4.340 -0.001 0.000 0.278 273 L C 0.452 177.255 176.870 -0.111 0.000 1.139 273 L CA 0.136 54.948 54.840 -0.047 0.000 0.933 273 L CB -0.350 41.726 42.059 0.029 0.000 1.266 273 L HN 0.241 nan 8.230 nan 0.000 0.471 274 Q N 1.786 121.503 119.800 -0.137 0.000 2.306 274 Q HA 0.579 4.918 4.340 -0.001 0.000 0.269 274 Q C -0.606 175.337 176.000 -0.095 0.000 1.053 274 Q CA -1.003 54.711 55.803 -0.149 0.000 0.879 274 Q CB 1.515 30.117 28.738 -0.227 0.000 1.344 274 Q HN 0.298 nan 8.270 nan 0.000 0.464 275 T N 0.590 115.101 114.554 -0.070 0.000 2.899 275 T HA 0.537 4.886 4.350 -0.001 0.000 0.284 275 T C -0.344 174.357 174.700 0.001 0.000 1.004 275 T CA -0.451 61.638 62.100 -0.018 0.000 1.043 275 T CB 1.080 69.937 68.868 -0.018 0.000 1.013 275 T HN 0.426 nan 8.240 nan 0.000 0.518 276 V N 0.848 120.804 119.914 0.069 0.000 3.181 276 V HA 0.492 4.612 4.120 -0.001 0.000 0.308 276 V C 0.150 176.311 176.094 0.112 0.000 1.214 276 V CA -0.713 61.664 62.300 0.128 0.000 1.053 276 V CB 2.374 34.377 31.823 0.299 0.000 1.069 276 V HN 0.916 nan 8.190 nan 0.000 0.441 277 D N -0.583 119.890 120.400 0.121 0.000 2.412 277 D HA 0.199 4.839 4.640 -0.001 0.000 0.298 277 D C -0.090 176.281 176.300 0.118 0.000 1.136 277 D CA 0.212 54.270 54.000 0.097 0.000 0.988 277 D CB 0.790 41.630 40.800 0.066 0.000 1.712 277 D HN 0.347 nan 8.370 nan 0.000 0.503 278 K N 1.208 121.687 120.400 0.132 0.000 2.367 278 K HA 0.465 4.784 4.320 -0.001 0.000 0.263 278 K C -0.804 175.893 176.600 0.163 0.000 1.000 278 K CA -0.604 55.765 56.287 0.136 0.000 0.891 278 K CB 1.622 34.184 32.500 0.104 0.000 1.117 278 K HN 0.211 nan 8.250 nan 0.000 0.443 279 I N -0.559 120.094 120.570 0.138 0.000 2.730 279 I HA 0.588 4.757 4.170 -0.001 0.000 0.298 279 I C -0.475 175.688 176.117 0.077 0.000 1.089 279 I CA -1.325 59.992 61.300 0.030 0.000 1.041 279 I CB 2.097 40.045 38.000 -0.087 0.000 1.235 279 I HN 0.070 nan 8.210 nan 0.000 0.423 280 V N 2.940 122.858 119.914 0.006 0.000 2.612 280 V HA 0.909 5.029 4.120 -0.001 0.000 0.301 280 V C -0.158 175.960 176.094 0.040 0.000 1.059 280 V CA -0.344 62.041 62.300 0.142 0.000 0.886 280 V CB 1.282 33.277 31.823 0.287 0.000 1.007 280 V HN 1.167 nan 8.190 nan 0.000 0.426 281 A N 3.763 126.580 122.820 -0.004 0.000 2.435 281 A HA 0.794 5.114 4.320 -0.001 0.000 0.296 281 A C -0.277 177.201 177.584 -0.176 0.000 1.147 281 A CA -0.866 51.107 52.037 -0.106 0.000 0.775 281 A CB 1.586 20.461 19.000 -0.209 0.000 1.340 281 A HN 0.727 nan 8.150 nan 0.000 0.427 282 K N 1.962 122.170 120.400 -0.321 0.000 2.187 282 K HA 0.260 4.580 4.320 -0.001 0.000 0.242 282 K C -0.281 176.057 176.600 -0.438 0.000 1.179 282 K CA -0.368 55.569 56.287 -0.583 0.000 1.097 282 K CB -0.566 31.546 32.500 -0.646 0.000 1.634 282 K HN 0.541 nan 8.250 nan 0.000 0.335 283 I N 1.840 122.202 120.570 -0.346 0.000 3.194 283 I HA 0.057 4.226 4.170 -0.001 0.000 0.283 283 I C 0.185 176.112 176.117 -0.317 0.000 1.199 283 I CA 0.152 61.271 61.300 -0.301 0.000 1.328 283 I CB 0.269 38.172 38.000 -0.161 0.000 1.404 283 I HN 0.459 nan 8.210 nan 0.000 0.618 284 K N 3.788 123.992 120.400 -0.326 0.000 2.731 284 K HA 0.358 4.678 4.320 -0.001 0.000 0.257 284 K C -0.562 175.898 176.600 -0.234 0.000 1.032 284 K CA -0.511 55.610 56.287 -0.277 0.000 0.983 284 K CB 1.987 34.281 32.500 -0.345 0.000 1.248 284 K HN 0.607 nan 8.250 nan 0.000 0.484 285 I N 0.340 120.791 120.570 -0.198 0.000 2.872 285 I HA 0.028 4.198 4.170 -0.001 0.000 0.291 285 I C 0.656 176.600 176.117 -0.288 0.000 1.216 285 I CA 0.083 61.242 61.300 -0.236 0.000 1.424 285 I CB 0.791 38.678 38.000 -0.187 0.000 1.351 285 I HN 0.544 nan 8.210 nan 0.000 0.592 286 S N 2.811 118.346 115.700 -0.274 0.000 2.558 286 S HA -0.022 4.447 4.470 -0.001 0.000 0.288 286 S C 0.748 175.251 174.600 -0.160 0.000 1.318 286 S CA 0.116 58.270 58.200 -0.076 0.000 1.056 286 S CB 1.017 64.236 63.200 0.031 0.000 0.853 286 S HN 0.892 nan 8.310 nan 0.000 0.505 287 D N 1.439 121.869 120.400 0.050 0.000 2.360 287 D HA -0.193 4.446 4.640 -0.001 0.000 0.192 287 D C 0.291 176.414 176.300 -0.296 0.000 1.025 287 D CA 1.444 55.374 54.000 -0.116 0.000 0.903 287 D CB -0.423 40.371 40.800 -0.010 0.000 0.900 287 D HN 0.752 nan 8.370 nan 0.000 0.452 288 I N 1.298 121.788 120.570 -0.134 0.000 2.460 288 I HA -0.062 4.108 4.170 -0.001 0.000 0.297 288 I C 0.019 176.105 176.117 -0.052 0.000 1.139 288 I CA -0.243 61.044 61.300 -0.023 0.000 1.340 288 I CB -0.083 37.920 38.000 0.006 0.000 1.444 288 I HN -0.106 nan 8.210 nan 0.000 0.557 289 F N 5.218 125.203 119.950 0.057 0.000 2.730 289 F HA 0.012 4.538 4.527 -0.001 0.000 0.333 289 F C 1.588 177.440 175.800 0.085 0.000 1.215 289 F CA 0.051 58.092 58.000 0.067 0.000 1.388 289 F CB -0.591 38.441 39.000 0.054 0.000 1.418 289 F HN 0.333 nan 8.300 nan 0.000 0.576 290 K N 0.092 120.613 120.400 0.202 0.000 2.551 290 K HA 0.076 4.396 4.320 -0.001 0.000 0.204 290 K C -1.205 175.593 176.600 0.331 0.000 1.033 290 K CA 0.134 56.544 56.287 0.206 0.000 1.187 290 K CB -0.439 32.148 32.500 0.146 0.000 0.900 290 K HN 0.158 nan 8.250 nan 0.000 0.499 291 Y N 0.222 120.562 120.300 0.065 0.000 2.361 291 Y HA 0.356 4.905 4.550 -0.001 0.000 0.337 291 Y C -0.211 175.721 175.900 0.053 0.000 0.965 291 Y CA -2.109 56.018 58.100 0.045 0.000 1.091 291 Y CB 1.107 39.581 38.460 0.024 0.000 1.182 291 Y HN -0.016 nan 8.280 nan 0.000 0.450 292 N N 4.202 122.855 118.700 -0.077 0.000 2.492 292 N HA 0.117 4.857 4.740 -0.001 0.000 0.262 292 N C -0.288 175.188 175.510 -0.056 0.000 1.202 292 N CA 0.183 53.191 53.050 -0.070 0.000 0.926 292 N CB 0.779 39.185 38.487 -0.134 0.000 1.078 292 N HN 0.723 nan 8.380 nan 0.000 0.454 293 L N 2.605 123.825 121.223 -0.005 0.000 2.998 293 L HA 0.188 4.527 4.340 -0.001 0.000 0.234 293 L C 0.426 177.283 176.870 -0.022 0.000 1.350 293 L CA -0.224 54.622 54.840 0.009 0.000 1.202 293 L CB -0.680 41.402 42.059 0.039 0.000 1.583 293 L HN 0.250 nan 8.230 nan 0.000 0.456 294 T N 1.264 115.783 114.554 -0.059 0.000 2.832 294 T HA 0.264 4.614 4.350 -0.001 0.000 0.296 294 T C -2.207 172.450 174.700 -0.070 0.000 0.968 294 T CA -0.997 61.059 62.100 -0.072 0.000 1.107 294 T CB 1.102 69.916 68.868 -0.091 0.000 0.916 294 T HN 0.059 nan 8.240 nan 0.000 0.517 295 P HA 0.179 nan 4.420 nan 0.000 0.271 295 P C -0.568 176.690 177.300 -0.070 0.000 1.218 295 P CA -0.257 62.801 63.100 -0.070 0.000 0.780 295 P CB 0.282 31.910 31.700 -0.119 0.000 0.901 296 K N 1.405 121.775 120.400 -0.050 0.000 6.451 296 K HA -0.145 4.174 4.320 -0.001 0.000 0.695 296 K C -0.983 175.578 176.600 -0.065 0.000 1.739 296 K CA 0.544 56.808 56.287 -0.039 0.000 1.661 296 K CB -1.124 31.383 32.500 0.011 0.000 1.886 296 K HN 0.504 nan 8.250 nan 0.000 0.334 297 M N 2.729 122.271 119.600 -0.095 0.000 2.326 297 M HA 0.252 4.732 4.480 -0.001 0.000 0.292 297 M C -0.242 176.015 176.300 -0.071 0.000 1.081 297 M CA -0.947 54.304 55.300 -0.082 0.000 0.919 297 M CB 2.019 34.566 32.600 -0.088 0.000 1.634 297 M HN 0.001 nan 8.290 nan 0.000 0.451 298 K N 3.757 124.131 120.400 -0.043 0.000 2.150 298 K HA 0.355 4.675 4.320 -0.001 0.000 0.261 298 K C -0.525 176.057 176.600 -0.030 0.000 1.127 298 K CA -0.029 56.229 56.287 -0.048 0.000 0.989 298 K CB -0.355 32.121 32.500 -0.040 0.000 1.475 298 K HN 0.627 nan 8.250 nan 0.000 0.391 299 V N -0.579 119.325 119.914 -0.018 0.000 3.285 299 V HA 0.576 4.696 4.120 -0.001 0.000 0.302 299 V C -0.447 175.635 176.094 -0.019 0.000 1.247 299 V CA -0.967 61.389 62.300 0.094 0.000 1.035 299 V CB 1.201 33.141 31.823 0.194 0.000 1.223 299 V HN 0.554 nan 8.190 nan 0.000 0.475 300 H N -0.249 118.905 119.070 0.141 0.000 2.637 300 H HA 0.825 5.381 4.556 -0.001 0.000 0.363 300 H C -0.976 174.447 175.328 0.158 0.000 1.131 300 H CA -0.399 55.727 56.048 0.130 0.000 1.183 300 H CB 1.719 31.535 29.762 0.090 0.000 1.637 300 H HN 0.737 nan 8.280 nan 0.000 0.531 301 L N 2.098 123.478 121.223 0.261 0.000 2.330 301 L HA 0.496 4.836 4.340 -0.001 0.000 0.271 301 L C -0.849 176.091 176.870 0.118 0.000 1.013 301 L CA -0.439 54.498 54.840 0.163 0.000 0.816 301 L CB 1.316 43.452 42.059 0.127 0.000 1.287 301 L HN 0.666 nan 8.230 nan 0.000 0.435 302 N N 3.612 122.352 118.700 0.067 0.000 2.399 302 N HA 0.617 5.357 4.740 -0.001 0.000 0.284 302 N C -1.666 173.882 175.510 0.063 0.000 1.025 302 N CA -0.304 52.789 53.050 0.072 0.000 0.885 302 N CB 2.423 40.954 38.487 0.073 0.000 1.339 302 N HN 0.323 nan 8.380 nan 0.000 0.487 303 V N -0.624 119.328 119.914 0.063 0.000 2.888 303 V HA 0.558 4.677 4.120 -0.001 0.000 0.309 303 V C 0.642 176.768 176.094 0.055 0.000 1.114 303 V CA -1.138 61.197 62.300 0.058 0.000 0.940 303 V CB 1.736 33.593 31.823 0.056 0.000 1.021 303 V HN 0.859 nan 8.190 nan 0.000 0.426 304 G N 6.630 115.455 108.800 0.042 0.000 2.144 304 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.251 304 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.251 304 G C 0.739 175.664 174.900 0.041 0.000 0.780 304 G CA 0.632 45.755 45.100 0.037 0.000 1.183 304 G HN 1.908 nan 8.290 nan 0.000 0.345 305 M N -1.909 117.711 119.600 0.033 0.000 2.582 305 M HA -0.221 4.259 4.480 -0.001 0.000 0.184 305 M C -0.363 175.960 176.300 0.039 0.000 0.558 305 M CA 1.526 56.844 55.300 0.030 0.000 0.499 305 M CB -2.307 30.304 32.600 0.018 0.000 1.808 305 M HN 0.465 nan 8.290 nan 0.000 0.705 306 L N 1.465 122.721 121.223 0.054 0.000 2.305 306 L HA 0.603 4.943 4.340 -0.001 0.000 0.284 306 L C 0.019 176.935 176.870 0.077 0.000 1.013 306 L CA -0.541 54.340 54.840 0.069 0.000 0.819 306 L CB 1.734 43.841 42.059 0.080 0.000 1.227 306 L HN 0.268 nan 8.230 nan 0.000 0.417 307 I N 5.695 126.314 120.570 0.082 0.000 2.388 307 I HA 0.262 4.432 4.170 -0.001 0.000 0.281 307 I C -0.305 175.907 176.117 0.158 0.000 1.046 307 I CA -0.618 60.745 61.300 0.104 0.000 1.187 307 I CB 1.270 39.304 38.000 0.056 0.000 1.351 307 I HN 0.266 nan 8.210 nan 0.000 0.472 308 V N 4.309 124.328 119.914 0.175 0.000 2.735 308 V HA 0.699 4.819 4.120 -0.001 0.000 0.310 308 V C -2.786 173.394 176.094 0.144 0.000 1.061 308 V CA -2.442 59.956 62.300 0.162 0.000 0.913 308 V CB 1.828 33.721 31.823 0.116 0.000 1.005 308 V HN 0.273 nan 8.190 nan 0.000 0.428 309 P HA 0.660 nan 4.420 nan 0.000 0.274 309 P C -0.157 177.136 177.300 -0.011 0.000 1.264 309 P CA 0.649 63.650 63.100 -0.165 0.000 0.795 309 P CB 0.596 32.152 31.700 -0.239 0.000 1.064 310 A N -1.776 121.030 122.820 -0.024 0.000 2.351 310 A HA 0.557 4.876 4.320 -0.001 0.000 0.296 310 A C -1.757 175.816 177.584 -0.018 0.000 1.028 310 A CA -0.175 51.889 52.037 0.046 0.000 0.575 310 A CB 0.175 19.288 19.000 0.188 0.000 1.461 310 A HN 0.405 nan 8.150 nan 0.000 0.589 311 V N -3.178 116.705 119.914 -0.053 0.000 2.777 311 V HA 0.904 5.024 4.120 -0.001 0.000 0.306 311 V C -0.077 175.812 176.094 -0.341 0.000 1.112 311 V CA -0.192 62.017 62.300 -0.151 0.000 0.917 311 V CB 0.804 32.587 31.823 -0.067 0.000 1.018 311 V HN 2.434 nan 8.190 nan 0.000 0.426 312 A N 3.183 125.697 122.820 -0.510 0.000 2.306 312 A HA 0.947 5.267 4.320 -0.001 0.000 0.330 312 A C -0.412 177.026 177.584 -0.244 0.000 1.146 312 A CA -0.764 50.853 52.037 -0.700 0.000 0.827 312 A CB 1.879 20.278 19.000 -1.001 0.000 1.178 312 A HN 1.694 nan 8.150 nan 0.000 0.490 313 V N 3.731 123.587 119.914 -0.097 0.000 2.658 313 V HA 0.241 4.361 4.120 -0.001 0.000 0.259 313 V C -2.419 173.809 176.094 0.223 0.000 0.933 313 V CA -0.995 61.340 62.300 0.059 0.000 0.871 313 V CB 0.954 32.841 31.823 0.106 0.000 1.062 313 V HN 0.878 nan 8.190 nan 0.000 0.479 314 P HA 0.319 nan 4.420 nan 0.000 0.270 314 P C -0.727 176.767 177.300 0.324 0.000 1.227 314 P CA 0.380 63.585 63.100 0.174 0.000 0.788 314 P CB 0.795 32.539 31.700 0.075 0.000 0.926 315 F N -2.812 117.199 119.950 0.101 0.000 2.804 315 F HA 0.499 5.026 4.527 -0.001 0.000 0.320 315 F C -1.364 174.505 175.800 0.115 0.000 1.135 315 F CA -1.280 56.768 58.000 0.081 0.000 0.947 315 F CB 0.701 39.734 39.000 0.054 0.000 1.260 315 F HN 0.408 nan 8.300 nan 0.000 0.447 316 K N 1.427 121.930 120.400 0.171 0.000 2.280 316 K HA 0.667 4.986 4.320 -0.001 0.000 0.234 316 K C -1.550 175.115 176.600 0.108 0.000 1.028 316 K CA -1.173 55.166 56.287 0.087 0.000 0.882 316 K CB 2.487 35.048 32.500 0.102 0.000 1.194 316 K HN 0.823 nan 8.250 nan 0.000 0.458 317 K N 1.687 122.075 120.400 -0.020 0.000 2.527 317 K HA 0.274 4.593 4.320 -0.001 0.000 0.240 317 K C -1.808 174.763 176.600 -0.049 0.000 0.989 317 K CA -0.642 55.593 56.287 -0.087 0.000 0.985 317 K CB 1.285 33.605 32.500 -0.299 0.000 1.221 317 K HN 0.482 nan 8.250 nan 0.000 0.458 318 V N 3.076 122.955 119.914 -0.058 0.000 2.531 318 V HA 0.340 4.459 4.120 -0.001 0.000 0.301 318 V C -0.310 175.564 176.094 -0.367 0.000 1.034 318 V CA -0.775 61.477 62.300 -0.080 0.000 0.865 318 V CB 2.009 33.884 31.823 0.087 0.000 0.995 318 V HN 0.718 nan 8.190 nan 0.000 0.424 319 T N 5.331 119.690 114.554 -0.324 0.000 2.875 319 T HA 0.629 4.978 4.350 -0.001 0.000 0.284 319 T C 0.138 174.620 174.700 -0.364 0.000 0.995 319 T CA -0.021 61.784 62.100 -0.492 0.000 1.060 319 T CB 0.966 69.695 68.868 -0.232 0.000 0.967 319 T HN 0.721 nan 8.240 nan 0.000 0.476 320 F N -1.680 118.273 119.950 0.005 0.000 3.043 320 F HA 0.472 4.999 4.527 -0.001 0.000 0.400 320 F C 0.926 176.728 175.800 0.002 0.000 1.022 320 F CA -0.781 57.221 58.000 0.003 0.000 1.005 320 F CB -0.012 38.990 39.000 0.003 0.000 1.338 320 F HN 0.617 nan 8.300 nan 0.000 0.543 321 G N 0.669 109.566 108.800 0.163 0.000 4.379 321 G HA2 0.337 4.297 3.960 -0.001 0.000 0.290 321 G HA3 0.337 4.297 3.960 -0.001 0.000 0.290 321 G C 0.623 175.534 174.900 0.017 0.000 1.065 321 G CA -0.167 45.028 45.100 0.158 0.000 0.833 321 G HN 0.025 nan 8.290 nan 0.000 0.512 322 K N -0.504 119.875 120.400 -0.036 0.000 3.547 322 K HA -0.148 4.171 4.320 -0.001 0.000 0.309 322 K C -0.202 176.345 176.600 -0.089 0.000 1.324 322 K CA 1.334 57.592 56.287 -0.049 0.000 0.988 322 K CB -1.739 30.751 32.500 -0.015 0.000 1.261 322 K HN 0.473 nan 8.250 nan 0.000 0.444 323 T N 1.491 115.952 114.554 -0.154 0.000 2.840 323 T HA 0.318 4.668 4.350 -0.001 0.000 0.287 323 T C 0.126 174.637 174.700 -0.315 0.000 0.991 323 T CA -0.668 61.328 62.100 -0.173 0.000 0.964 323 T CB 1.541 70.344 68.868 -0.109 0.000 0.954 323 T HN 0.007 nan 8.240 nan 0.000 0.438 324 E N 1.072 121.129 120.200 -0.239 0.000 2.321 324 E HA 0.081 4.431 4.350 -0.001 0.000 0.189 324 E C 0.474 176.957 176.600 -0.195 0.000 1.125 324 E CA -0.262 55.986 56.400 -0.254 0.000 1.005 324 E CB -0.328 29.275 29.700 -0.161 0.000 1.140 324 E HN 0.712 nan 8.360 nan 0.000 0.457 325 E N 1.575 121.663 120.200 -0.186 0.000 3.225 325 E HA -0.210 4.140 4.350 -0.001 0.000 0.289 325 E C -0.785 175.783 176.600 -0.054 0.000 0.885 325 E CA 0.185 56.527 56.400 -0.097 0.000 0.986 325 E CB 0.211 29.883 29.700 -0.047 0.000 0.971 325 E HN 0.245 nan 8.360 nan 0.000 0.508 326 N N 4.328 122.990 118.700 -0.063 0.000 2.406 326 N HA 0.090 4.830 4.740 -0.001 0.000 0.274 326 N C -0.777 174.755 175.510 0.036 0.000 1.249 326 N CA 0.271 53.295 53.050 -0.044 0.000 0.951 326 N CB 0.171 38.438 38.487 -0.367 0.000 1.241 326 N HN 0.309 nan 8.380 nan 0.000 0.485 327 I N 3.587 124.245 120.570 0.147 0.000 2.312 327 I HA 0.158 4.328 4.170 -0.001 0.000 0.291 327 I C 0.438 176.673 176.117 0.196 0.000 1.031 327 I CA -0.844 60.550 61.300 0.158 0.000 1.293 327 I CB 0.367 38.476 38.000 0.183 0.000 1.403 327 I HN 0.297 nan 8.210 nan 0.000 0.484 328 I N 6.319 126.972 120.570 0.138 0.000 3.332 328 I HA -0.142 4.027 4.170 -0.001 0.000 0.280 328 I C 0.540 176.731 176.117 0.124 0.000 1.285 328 I CA 0.004 61.389 61.300 0.141 0.000 1.347 328 I CB -0.047 37.977 38.000 0.039 0.000 1.353 328 I HN 0.366 nan 8.210 nan 0.000 0.611 329 L N 0.743 122.028 121.223 0.103 0.000 2.586 329 L HA -0.094 4.246 4.340 -0.001 0.000 0.307 329 L C 1.121 178.021 176.870 0.050 0.000 1.274 329 L CA 0.599 55.481 54.840 0.070 0.000 0.857 329 L CB -0.415 41.669 42.059 0.041 0.000 1.099 329 L HN 0.728 nan 8.230 nan 0.000 0.525 330 N N -0.400 118.329 118.700 0.047 0.000 2.392 330 N HA -0.113 4.627 4.740 -0.001 0.000 0.177 330 N C 0.614 176.134 175.510 0.017 0.000 1.066 330 N CA 0.621 53.691 53.050 0.035 0.000 0.895 330 N CB 0.314 38.825 38.487 0.040 0.000 0.988 330 N HN 0.861 nan 8.380 nan 0.000 0.457 331 E N -0.729 119.482 120.200 0.017 0.000 4.273 331 E HA -0.119 4.230 4.350 -0.001 0.000 0.390 331 E C -1.453 175.154 176.600 0.012 0.000 0.590 331 E CA 0.446 56.850 56.400 0.007 0.000 1.435 331 E CB -1.249 28.448 29.700 -0.005 0.000 1.844 331 E HN 0.158 nan 8.360 nan 0.000 0.369 332 V N 1.431 121.356 119.914 0.018 0.000 2.851 332 V HA 0.457 4.577 4.120 -0.001 0.000 0.307 332 V C 0.370 176.485 176.094 0.035 0.000 1.129 332 V CA -0.621 61.687 62.300 0.013 0.000 0.932 332 V CB 2.014 33.826 31.823 -0.019 0.000 1.024 332 V HN 0.144 nan 8.190 nan 0.000 0.426 333 I N 2.999 123.608 120.570 0.065 0.000 2.329 333 I HA 0.264 4.433 4.170 -0.001 0.000 0.295 333 I C 0.452 176.625 176.117 0.092 0.000 1.109 333 I CA 0.545 61.929 61.300 0.140 0.000 1.297 333 I CB 0.626 38.851 38.000 0.375 0.000 1.433 333 I HN 0.506 nan 8.210 nan 0.000 0.509 334 S N 4.109 119.854 115.700 0.076 0.000 2.489 334 S HA 0.307 4.777 4.470 -0.001 0.000 0.291 334 S C 1.048 175.705 174.600 0.095 0.000 1.151 334 S CA -0.660 57.573 58.200 0.055 0.000 1.082 334 S CB 1.693 64.912 63.200 0.032 0.000 1.019 334 S HN 0.834 nan 8.310 nan 0.000 0.492 335 G N 2.449 111.312 108.800 0.104 0.000 3.297 335 G HA2 0.017 3.976 3.960 -0.001 0.000 0.225 335 G HA3 0.017 3.976 3.960 -0.001 0.000 0.225 335 G C 0.202 175.135 174.900 0.055 0.000 1.171 335 G CA 0.148 45.311 45.100 0.106 0.000 1.652 335 G HN 0.649 nan 8.290 nan 0.000 0.564 336 N N -1.344 117.381 118.700 0.040 0.000 3.369 336 N HA 0.335 5.075 4.740 -0.001 0.000 0.362 336 N C -0.171 175.338 175.510 -0.002 0.000 1.523 336 N CA -1.020 52.044 53.050 0.023 0.000 0.684 336 N CB 1.184 39.695 38.487 0.039 0.000 1.796 336 N HN 0.145 nan 8.380 nan 0.000 0.641 342 F N 1.147 121.168 119.950 0.118 0.000 2.443 342 F HA 0.564 5.091 4.527 -0.001 0.000 0.335 342 F C 0.843 176.685 175.800 0.070 0.000 1.104 342 F CA -0.257 57.792 58.000 0.081 0.000 1.013 342 F CB 2.192 41.227 39.000 0.057 0.000 1.136 342 F HN 0.564 nan 8.300 nan 0.000 0.470 343 E N 4.615 124.910 120.200 0.159 0.000 3.037 343 E HA 0.216 4.566 4.350 -0.001 0.000 0.220 343 E C -0.751 175.913 176.600 0.108 0.000 1.142 343 E CA -0.349 56.122 56.400 0.118 0.000 0.888 343 E CB 1.083 30.823 29.700 0.066 0.000 1.329 343 E HN 0.519 nan 8.360 nan 0.000 0.409 344 L N 2.650 123.959 121.223 0.144 0.000 2.640 344 L HA -0.127 4.213 4.340 -0.001 0.000 0.280 344 L C 1.580 178.497 176.870 0.078 0.000 1.229 344 L CA 0.819 55.731 54.840 0.121 0.000 0.919 344 L CB 0.124 42.259 42.059 0.126 0.000 1.168 344 L HN 0.548 nan 8.230 nan 0.000 0.496 345 E N 2.268 122.504 120.200 0.060 0.000 2.359 345 E HA 0.168 4.517 4.350 -0.001 0.000 0.187 345 E C -0.283 176.342 176.600 0.042 0.000 1.081 345 E CA -0.059 56.365 56.400 0.040 0.000 0.929 345 E CB 0.357 30.071 29.700 0.023 0.000 1.086 345 E HN 0.651 nan 8.360 nan 0.000 0.462 346 E N 0.320 120.552 120.200 0.053 0.000 2.423 346 E HA 0.278 4.628 4.350 -0.001 0.000 0.280 346 E C -1.198 175.434 176.600 0.052 0.000 1.030 346 E CA -1.016 55.413 56.400 0.048 0.000 0.812 346 E CB 1.562 31.297 29.700 0.057 0.000 1.313 346 E HN -0.035 nan 8.360 nan 0.000 0.456 347 K N 1.399 121.821 120.400 0.037 0.000 2.211 347 K HA 0.518 4.838 4.320 -0.001 0.000 0.275 347 K C -0.908 175.717 176.600 0.042 0.000 1.024 347 K CA -0.441 55.868 56.287 0.036 0.000 0.887 347 K CB 1.590 34.097 32.500 0.011 0.000 1.084 347 K HN 0.171 nan 8.250 nan 0.000 0.463 348 V N 3.680 123.632 119.914 0.063 0.000 2.789 348 V HA 0.277 4.397 4.120 -0.001 0.000 0.311 348 V C -0.110 176.029 176.094 0.074 0.000 1.073 348 V CA -1.197 61.144 62.300 0.068 0.000 0.921 348 V CB 2.086 33.959 31.823 0.084 0.000 1.009 348 V HN 0.557 nan 8.190 nan 0.000 0.426 349 L N 3.013 124.272 121.223 0.060 0.000 2.461 349 L HA 0.711 5.050 4.340 -0.001 0.000 0.272 349 L C 0.416 177.345 176.870 0.098 0.000 1.197 349 L CA 0.759 55.632 54.840 0.056 0.000 0.836 349 L CB 0.716 42.799 42.059 0.041 0.000 1.105 349 L HN 1.034 nan 8.230 nan 0.000 0.477 350 A N 2.709 125.599 122.820 0.118 0.000 2.590 350 A HA 0.404 4.724 4.320 -0.001 0.000 0.309 350 A C -0.562 177.170 177.584 0.246 0.000 1.039 350 A CA -0.669 51.484 52.037 0.194 0.000 0.824 350 A CB 0.806 19.962 19.000 0.259 0.000 1.247 350 A HN 0.724 nan 8.150 nan 0.000 0.394 351 E N 1.029 121.379 120.200 0.250 0.000 2.961 351 E HA 0.747 5.096 4.350 -0.001 0.000 0.254 351 E C -0.544 176.296 176.600 0.400 0.000 1.192 351 E CA -0.592 55.967 56.400 0.266 0.000 1.069 351 E CB 1.270 31.116 29.700 0.244 0.000 1.338 351 E HN 0.577 nan 8.360 nan 0.000 0.596 352 V N -0.047 120.064 119.914 0.329 0.000 2.863 352 V HA 0.403 4.523 4.120 -0.001 0.000 0.307 352 V C 0.908 177.083 176.094 0.135 0.000 1.061 352 V CA 0.403 62.870 62.300 0.278 0.000 1.024 352 V CB 0.976 32.964 31.823 0.274 0.000 1.049 352 V HN 1.027 nan 8.190 nan 0.000 0.471 353 G N 1.677 110.516 108.800 0.065 0.000 2.153 353 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.252 353 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.252 353 G C -0.127 174.792 174.900 0.032 0.000 0.994 353 G CA 0.176 45.296 45.100 0.034 0.000 0.698 353 G HN 0.734 nan 8.290 nan 0.000 0.521 354 D N 0.760 121.182 120.400 0.037 0.000 2.359 354 D HA 0.264 4.904 4.640 -0.001 0.000 0.230 354 D C 0.931 177.255 176.300 0.041 0.000 1.118 354 D CA -0.433 53.593 54.000 0.042 0.000 0.844 354 D CB 0.761 41.597 40.800 0.061 0.000 1.059 354 D HN 0.291 nan 8.370 nan 0.000 0.493 355 R N 1.099 121.655 120.500 0.093 0.000 2.538 355 R HA 0.181 4.521 4.340 -0.001 0.000 0.282 355 R C -0.320 176.105 176.300 0.208 0.000 1.009 355 R CA 0.104 56.316 56.100 0.187 0.000 1.063 355 R CB 0.687 31.250 30.300 0.439 0.000 0.945 355 R HN 0.200 nan 8.270 nan 0.000 0.414 356 V N 5.126 125.104 119.914 0.105 0.000 2.577 356 V HA 0.218 4.337 4.120 -0.001 0.000 0.303 356 V C -0.594 175.500 176.094 0.001 0.000 1.042 356 V CA -0.909 61.425 62.300 0.057 0.000 0.872 356 V CB 1.907 33.681 31.823 -0.081 0.000 0.998 356 V HN 0.492 nan 8.190 nan 0.000 0.423 357 L N 6.015 127.271 121.223 0.055 0.000 2.312 357 L HA 0.637 4.976 4.340 -0.001 0.000 0.281 357 L C -0.429 176.417 176.870 -0.040 0.000 1.070 357 L CA 0.152 54.964 54.840 -0.047 0.000 0.805 357 L CB 1.213 43.267 42.059 -0.009 0.000 1.174 357 L HN 0.682 nan 8.230 nan 0.000 0.434 358 I N 4.776 125.312 120.570 -0.057 0.000 2.362 358 I HA 0.444 4.614 4.170 -0.001 0.000 0.289 358 I C 0.025 176.163 176.117 0.034 0.000 0.994 358 I CA -0.043 61.282 61.300 0.042 0.000 1.158 358 I CB 1.394 39.477 38.000 0.138 0.000 1.315 358 I HN 0.890 nan 8.210 nan 0.000 0.451 359 T N 3.936 118.540 114.554 0.083 0.000 2.864 359 T HA 0.564 4.913 4.350 -0.001 0.000 0.276 359 T C 0.152 174.920 174.700 0.113 0.000 1.006 359 T CA -0.576 61.550 62.100 0.043 0.000 0.970 359 T CB 1.578 70.441 68.868 -0.009 0.000 1.420 359 T HN 0.658 nan 8.240 nan 0.000 0.601 360 R N 0.143 120.679 120.500 0.059 0.000 2.470 360 R HA 0.302 4.641 4.340 -0.001 0.000 0.354 360 R C 1.246 177.563 176.300 0.029 0.000 1.058 360 R CA 0.079 56.249 56.100 0.117 0.000 1.183 360 R CB -1.049 29.337 30.300 0.144 0.000 1.398 360 R HN 0.710 nan 8.270 nan 0.000 0.679 361 L N -1.990 119.181 121.223 -0.086 0.000 2.261 361 L HA -0.021 4.318 4.340 -0.001 0.000 0.216 361 L C 1.021 177.857 176.870 -0.056 0.000 1.114 361 L CA 2.009 56.796 54.840 -0.088 0.000 0.777 361 L CB -0.512 41.451 42.059 -0.160 0.000 0.910 361 L HN 0.178 nan 8.230 nan 0.000 0.440 362 D N 1.388 121.765 120.400 -0.037 0.000 2.228 362 D HA -0.169 4.471 4.640 -0.001 0.000 0.203 362 D C 1.077 177.412 176.300 0.057 0.000 0.988 362 D CA 0.993 55.030 54.000 0.061 0.000 0.864 362 D CB -0.365 40.551 40.800 0.193 0.000 0.928 362 D HN 0.454 nan 8.370 nan 0.000 0.469 363 L N 0.534 121.790 121.223 0.055 0.000 2.479 363 L HA 0.286 4.625 4.340 -0.001 0.000 0.248 363 L C -1.684 175.206 176.870 0.034 0.000 1.205 363 L CA -2.171 52.700 54.840 0.051 0.000 0.817 363 L CB -0.267 41.827 42.059 0.059 0.000 1.162 363 L HN -0.040 nan 8.230 nan 0.000 0.486 364 P HA 0.058 nan 4.420 nan 0.000 0.269 364 P C -2.271 175.038 177.300 0.014 0.000 1.215 364 P CA -1.281 61.831 63.100 0.021 0.000 0.780 364 P CB 0.058 31.770 31.700 0.019 0.000 0.898 365 P HA -0.066 nan 4.420 nan 0.000 0.242 365 P C 1.054 178.339 177.300 -0.026 0.000 1.197 365 P CA 0.901 63.992 63.100 -0.014 0.000 0.765 365 P CB -0.325 31.362 31.700 -0.021 0.000 0.936 366 T N -1.055 113.495 114.554 -0.006 0.000 2.821 366 T HA -0.015 4.335 4.350 -0.001 0.000 0.267 366 T C 0.983 175.676 174.700 -0.011 0.000 1.046 366 T CA 1.239 63.336 62.100 -0.006 0.000 1.139 366 T CB -0.347 68.522 68.868 0.002 0.000 0.871 366 T HN 0.213 nan 8.240 nan 0.000 0.454 367 T N 1.614 116.167 114.554 -0.003 0.000 2.918 367 T HA 0.581 4.930 4.350 -0.001 0.000 0.286 367 T C -0.018 174.680 174.700 -0.004 0.000 1.026 367 T CA -0.834 61.267 62.100 0.000 0.000 1.031 367 T CB 1.260 70.138 68.868 0.015 0.000 1.046 367 T HN 0.118 nan 8.240 nan 0.000 0.479 368 L N 2.275 123.494 121.223 -0.007 0.000 2.685 368 L HA -0.045 4.295 4.340 -0.001 0.000 0.305 368 L C 1.064 177.921 176.870 -0.020 0.000 1.258 368 L CA 0.739 55.569 54.840 -0.017 0.000 0.876 368 L CB -0.127 41.920 42.059 -0.020 0.000 1.124 368 L HN 0.571 nan 8.230 nan 0.000 0.507 369 R N 4.427 124.911 120.500 -0.027 0.000 2.583 369 R HA 0.535 4.875 4.340 -0.001 0.000 0.329 369 R C -0.911 175.351 176.300 -0.063 0.000 1.166 369 R CA -0.237 55.844 56.100 -0.032 0.000 1.264 369 R CB 0.470 30.776 30.300 0.010 0.000 1.324 369 R HN 0.531 nan 8.270 nan 0.000 0.684 373 H N -0.383 118.443 119.070 -0.408 0.000 2.980 373 H HA 0.407 4.962 4.556 -0.001 0.000 0.254 373 H C 0.581 175.723 175.328 -0.310 0.000 1.406 373 H CA -0.274 55.492 56.048 -0.470 0.000 1.479 373 H CB -0.117 29.270 29.762 -0.624 0.000 2.097 373 H HN 1.034 nan 8.280 nan 0.000 0.658 374 G N 1.185 109.879 108.800 -0.178 0.000 2.750 374 G HA2 0.274 4.234 3.960 -0.001 0.000 0.250 374 G HA3 0.274 4.234 3.960 -0.001 0.000 0.250 374 G C -0.142 174.648 174.900 -0.183 0.000 1.230 374 G CA -0.004 44.959 45.100 -0.229 0.000 0.883 374 G HN 0.532 nan 8.290 nan 0.000 0.573 375 L N 0.117 121.226 121.223 -0.190 0.000 2.315 375 L HA 0.258 4.598 4.340 -0.001 0.000 0.261 375 L C 0.063 176.848 176.870 -0.140 0.000 1.410 375 L CA -0.516 54.244 54.840 -0.133 0.000 0.758 375 L CB -0.263 41.688 42.059 -0.179 0.000 0.922 375 L HN 0.563 nan 8.230 nan 0.000 0.537 376 I N 2.323 122.810 120.570 -0.138 0.000 3.359 376 I HA -0.202 3.967 4.170 -0.001 0.000 0.356 376 I C 1.078 177.116 176.117 -0.132 0.000 1.184 376 I CA 0.721 61.914 61.300 -0.177 0.000 1.514 376 I CB 0.298 38.174 38.000 -0.206 0.000 1.274 376 I HN 0.670 nan 8.210 nan 0.000 0.488 377 E N 5.213 125.332 120.200 -0.134 0.000 2.134 377 E HA 0.182 4.531 4.350 -0.001 0.000 0.194 377 E C -0.088 176.498 176.600 -0.023 0.000 0.937 377 E CA 0.832 57.213 56.400 -0.032 0.000 0.874 377 E CB 0.519 30.261 29.700 0.071 0.000 0.853 377 E HN 0.700 nan 8.360 nan 0.000 0.471 378 E N -0.835 119.310 120.200 -0.093 0.000 2.407 378 E HA 0.305 4.655 4.350 -0.001 0.000 0.279 378 E C -1.410 175.089 176.600 -0.169 0.000 1.012 378 E CA -0.467 55.920 56.400 -0.022 0.000 0.800 378 E CB 1.349 31.108 29.700 0.098 0.000 1.276 378 E HN -0.140 nan 8.360 nan 0.000 0.452 379 F N 1.747 121.737 119.950 0.066 0.000 2.309 379 F HA 0.408 4.935 4.527 -0.000 0.000 0.366 379 F C -0.170 175.662 175.800 0.054 0.000 1.104 379 F CA -0.563 57.474 58.000 0.061 0.000 1.179 379 F CB 0.490 39.516 39.000 0.043 0.000 1.437 379 F HN 0.013 nan 8.300 nan 0.000 0.528 380 K N 4.295 124.792 120.400 0.161 0.000 2.565 380 K HA 0.364 4.683 4.320 -0.001 0.000 0.249 380 K C -2.853 173.800 176.600 0.088 0.000 0.958 380 K CA -1.992 54.361 56.287 0.111 0.000 0.806 380 K CB 2.644 35.191 32.500 0.078 0.000 1.194 380 K HN 0.120 nan 8.250 nan 0.000 0.434 381 P HA 0.018 nan 4.420 nan 0.000 0.271 381 P C 0.863 178.178 177.300 0.024 0.000 1.233 381 P CA -0.315 62.817 63.100 0.054 0.000 0.789 381 P CB 0.961 32.684 31.700 0.037 0.000 0.951 382 I N 0.961 121.545 120.570 0.025 0.000 2.103 382 I HA -0.334 3.835 4.170 -0.001 0.000 0.241 382 I C 1.876 177.969 176.117 -0.041 0.000 1.036 382 I CA 1.961 63.261 61.300 -0.000 0.000 1.300 382 I CB -0.075 37.941 38.000 0.026 0.000 1.010 382 I HN 0.273 nan 8.210 nan 0.000 0.406 383 K N 0.250 120.624 120.400 -0.043 0.000 2.442 383 K HA -0.148 4.172 4.320 -0.001 0.000 0.198 383 K C 1.335 177.905 176.600 -0.049 0.000 1.042 383 K CA 0.938 57.190 56.287 -0.059 0.000 0.958 383 K CB -0.559 31.893 32.500 -0.080 0.000 0.766 383 K HN 0.452 nan 8.250 nan 0.000 0.474 384 D N 0.964 121.342 120.400 -0.036 0.000 2.350 384 D HA -0.023 4.616 4.640 -0.001 0.000 0.216 384 D C 0.416 176.691 176.300 -0.041 0.000 0.968 384 D CA 0.573 54.558 54.000 -0.026 0.000 0.894 384 D CB 0.123 40.923 40.800 -0.000 0.000 0.909 384 D HN 0.233 nan 8.370 nan 0.000 0.520 385 L N -2.093 119.086 121.223 -0.072 0.000 2.350 385 L HA 0.552 4.892 4.340 -0.001 0.000 0.260 385 L C -0.940 175.870 176.870 -0.100 0.000 1.015 385 L CA -1.442 53.339 54.840 -0.099 0.000 0.821 385 L CB 1.585 43.547 42.059 -0.163 0.000 1.370 385 L HN -0.289 nan 8.230 nan 0.000 0.416 386 N N 1.068 119.717 118.700 -0.085 0.000 3.124 386 N HA 0.324 5.064 4.740 -0.001 0.000 0.284 386 N C -0.467 175.007 175.510 -0.060 0.000 1.209 386 N CA -0.481 52.538 53.050 -0.052 0.000 1.149 386 N CB -0.342 38.129 38.487 -0.027 0.000 1.434 386 N HN 0.610 nan 8.380 nan 0.000 0.529 387 I N -1.096 119.427 120.570 -0.078 0.000 2.755 387 I HA 0.035 4.204 4.170 -0.001 0.000 0.303 387 I C 0.147 176.276 176.117 0.020 0.000 1.168 387 I CA 0.121 61.374 61.300 -0.078 0.000 1.588 387 I CB -0.775 37.182 38.000 -0.072 0.000 1.509 387 I HN 0.185 nan 8.210 nan 0.000 0.734 388 K N 4.479 124.894 120.400 0.024 0.000 2.323 388 K HA 0.449 4.769 4.320 -0.001 0.000 0.259 388 K C -0.036 176.597 176.600 0.055 0.000 0.947 388 K CA -1.265 55.051 56.287 0.049 0.000 0.819 388 K CB 1.776 34.310 32.500 0.058 0.000 1.109 388 K HN 0.252 nan 8.250 nan 0.000 0.429 389 K N 1.570 121.988 120.400 0.030 0.000 2.380 389 K HA -0.033 4.287 4.320 -0.001 0.000 0.267 389 K C 0.021 176.639 176.600 0.029 0.000 0.990 389 K CA 0.424 56.723 56.287 0.019 0.000 0.946 389 K CB 0.590 33.077 32.500 -0.023 0.000 0.937 389 K HN 0.353 nan 8.250 nan 0.000 0.491 390 E N 3.048 123.263 120.200 0.025 0.000 2.280 390 E HA 0.112 4.461 4.350 -0.001 0.000 0.279 390 E C -0.955 175.630 176.600 -0.025 0.000 1.325 390 E CA -0.244 56.155 56.400 -0.000 0.000 1.486 390 E CB 0.068 29.776 29.700 0.012 0.000 1.466 390 E HN 0.341 nan 8.360 nan 0.000 0.473 391 V N 2.793 122.692 119.914 -0.026 0.000 2.479 391 V HA 0.022 4.142 4.120 -0.001 0.000 0.281 391 V C 0.207 176.278 176.094 -0.039 0.000 1.031 391 V CA -0.012 62.269 62.300 -0.030 0.000 1.038 391 V CB 0.489 32.297 31.823 -0.025 0.000 0.981 391 V HN 0.273 nan 8.190 nan 0.000 0.478 392 L N 6.001 127.201 121.223 -0.039 0.000 2.343 392 L HA 0.578 4.917 4.340 -0.001 0.000 0.278 392 L C -0.115 176.735 176.870 -0.033 0.000 0.996 392 L CA -0.363 54.451 54.840 -0.043 0.000 0.831 392 L CB 1.724 43.752 42.059 -0.052 0.000 1.232 392 L HN 0.602 nan 8.230 nan 0.000 0.413 393 R N 2.236 122.718 120.500 -0.029 0.000 2.368 393 R HA 0.626 4.966 4.340 -0.001 0.000 0.302 393 R C -0.832 175.455 176.300 -0.021 0.000 1.002 393 R CA -0.293 55.794 56.100 -0.021 0.000 0.929 393 R CB 1.053 31.345 30.300 -0.014 0.000 1.073 393 R HN 0.540 nan 8.270 nan 0.000 0.464 394 E N 1.126 121.316 120.200 -0.017 0.000 2.222 394 E HA 0.731 5.080 4.350 -0.001 0.000 0.267 394 E C -1.336 175.260 176.600 -0.007 0.000 0.884 394 E CA -0.579 55.811 56.400 -0.016 0.000 0.764 394 E CB 2.005 31.693 29.700 -0.020 0.000 1.169 394 E HN 0.790 nan 8.360 nan 0.000 0.413 395 G N 2.498 111.297 108.800 -0.002 0.000 2.742 395 G HA2 0.373 4.333 3.960 -0.001 0.000 0.296 395 G HA3 0.373 4.333 3.960 -0.001 0.000 0.296 395 G C -1.080 173.829 174.900 0.014 0.000 1.436 395 G CA -0.788 44.316 45.100 0.007 0.000 0.928 395 G HN 0.383 nan 8.290 nan 0.000 0.520 396 K N -0.545 119.863 120.400 0.013 0.000 2.155 396 K HA 0.616 4.935 4.320 -0.001 0.000 0.237 396 K C -0.434 176.188 176.600 0.037 0.000 1.040 396 K CA -0.584 55.715 56.287 0.019 0.000 0.912 396 K CB 1.613 34.117 32.500 0.007 0.000 1.137 396 K HN 0.183 nan 8.250 nan 0.000 0.498 397 V N 2.277 122.219 119.914 0.047 0.000 2.350 397 V HA 0.221 4.340 4.120 -0.001 0.000 0.285 397 V C -0.474 175.624 176.094 0.007 0.000 1.014 397 V CA -0.769 61.566 62.300 0.057 0.000 0.831 397 V CB 1.064 32.976 31.823 0.148 0.000 1.000 397 V HN 0.588 nan 8.190 nan 0.000 0.433 398 K N 4.928 125.308 120.400 -0.033 0.000 2.130 398 K HA 0.737 5.056 4.320 -0.001 0.000 0.268 398 K C -0.981 175.571 176.600 -0.080 0.000 0.983 398 K CA -0.544 55.712 56.287 -0.053 0.000 0.893 398 K CB 2.057 34.517 32.500 -0.067 0.000 1.066 398 K HN 0.511 nan 8.250 nan 0.000 0.450 399 I N 1.592 122.122 120.570 -0.066 0.000 2.534 399 I HA 0.103 4.272 4.170 -0.001 0.000 0.288 399 I C -1.054 175.027 176.117 -0.060 0.000 1.077 399 I CA -0.544 60.713 61.300 -0.073 0.000 1.051 399 I CB 2.057 40.025 38.000 -0.054 0.000 1.234 399 I HN 0.550 nan 8.210 nan 0.000 0.425 400 D N 8.666 129.026 120.400 -0.067 0.000 2.462 400 D HA 0.092 4.732 4.640 -0.001 0.000 0.249 400 D C -0.195 176.084 176.300 -0.036 0.000 1.117 400 D CA -0.347 53.625 54.000 -0.046 0.000 0.900 400 D CB 0.827 41.598 40.800 -0.048 0.000 1.039 400 D HN 0.530 nan 8.370 nan 0.000 0.516 401 K N 2.317 122.700 120.400 -0.028 0.000 5.029 401 K HA -0.246 4.074 4.320 -0.001 0.000 0.303 401 K C 0.661 177.248 176.600 -0.021 0.000 0.753 401 K CA 1.248 57.523 56.287 -0.021 0.000 0.889 401 K CB -2.092 30.400 32.500 -0.013 0.000 1.950 401 K HN 0.669 nan 8.250 nan 0.000 0.390 402 G N 1.314 110.098 108.800 -0.028 0.000 2.213 402 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.226 402 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.226 402 G C -0.022 174.854 174.900 -0.041 0.000 0.992 402 G CA 0.317 45.401 45.100 -0.028 0.000 0.632 402 G HN 1.033 nan 8.290 nan 0.000 0.511 403 R N 0.300 120.767 120.500 -0.055 0.000 2.562 403 R HA 0.705 5.044 4.340 -0.001 0.000 0.298 403 R C -0.666 175.558 176.300 -0.126 0.000 0.961 403 R CA 0.191 56.243 56.100 -0.081 0.000 0.881 403 R CB 1.734 31.994 30.300 -0.068 0.000 1.159 403 R HN 0.455 nan 8.270 nan 0.000 0.450 404 T N -0.073 114.380 114.554 -0.168 0.000 2.879 404 T HA 0.460 4.810 4.350 -0.001 0.000 0.290 404 T C -0.987 173.557 174.700 -0.260 0.000 0.993 404 T CA -0.783 61.191 62.100 -0.210 0.000 0.975 404 T CB 1.688 70.402 68.868 -0.257 0.000 0.981 404 T HN 0.439 nan 8.240 nan 0.000 0.439 405 V N 4.518 124.287 119.914 -0.241 0.000 2.709 405 V HA 0.528 4.647 4.120 -0.001 0.000 0.308 405 V C -1.103 174.910 176.094 -0.134 0.000 1.062 405 V CA -1.367 60.789 62.300 -0.240 0.000 0.901 405 V CB 1.475 33.081 31.823 -0.360 0.000 1.003 405 V HN 0.920 nan 8.190 nan 0.000 0.425 406 I N 5.518 126.043 120.570 -0.075 0.000 2.406 406 I HA 0.280 4.449 4.170 -0.001 0.000 0.293 406 I C 0.507 176.623 176.117 -0.001 0.000 1.101 406 I CA 0.264 61.576 61.300 0.020 0.000 1.334 406 I CB 0.235 38.290 38.000 0.091 0.000 1.421 406 I HN 0.695 nan 8.210 nan 0.000 0.513 407 D N 4.598 124.996 120.400 -0.003 0.000 2.398 407 D HA 0.243 4.883 4.640 -0.001 0.000 0.247 407 D C 1.404 177.706 176.300 0.004 0.000 1.227 407 D CA 0.476 54.470 54.000 -0.009 0.000 0.980 407 D CB 1.049 41.840 40.800 -0.015 0.000 1.106 407 D HN 0.735 nan 8.370 nan 0.000 0.493 408 G N 0.723 109.524 108.800 0.002 0.000 2.429 408 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.314 408 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.314 408 G C 0.939 175.843 174.900 0.007 0.000 0.957 408 G CA 0.996 46.099 45.100 0.004 0.000 0.806 408 G HN 0.415 nan 8.290 nan 0.000 0.511 409 L N -0.796 120.434 121.223 0.012 0.000 2.341 409 L HA 0.646 4.986 4.340 -0.001 0.000 0.214 409 L C 1.708 178.585 176.870 0.013 0.000 1.115 409 L CA 1.928 56.777 54.840 0.014 0.000 0.820 409 L CB -0.057 42.017 42.059 0.025 0.000 0.944 409 L HN 0.592 nan 8.230 nan 0.000 0.452 410 A N -1.768 121.061 122.820 0.015 0.000 2.504 410 A HA 0.619 4.938 4.320 -0.001 0.000 0.285 410 A C -0.261 177.332 177.584 0.014 0.000 1.261 410 A CA -0.218 51.828 52.037 0.016 0.000 0.741 410 A CB 0.861 19.874 19.000 0.022 0.000 1.327 410 A HN 0.126 nan 8.150 nan 0.000 0.441 411 Q N -0.554 119.254 119.800 0.015 0.000 2.157 411 Q HA 0.256 4.595 4.340 -0.001 0.000 0.235 411 Q C 0.198 176.208 176.000 0.017 0.000 0.803 411 Q CA 0.757 56.568 55.803 0.013 0.000 0.967 411 Q CB 0.547 29.290 28.738 0.009 0.000 1.150 411 Q HN 1.040 nan 8.270 nan 0.000 0.482 412 S N -0.873 114.839 115.700 0.020 0.000 2.671 412 S HA 0.434 4.904 4.470 -0.001 0.000 0.277 412 S C 0.234 174.850 174.600 0.027 0.000 1.165 412 S CA -0.696 57.517 58.200 0.022 0.000 0.822 412 S CB 2.530 65.739 63.200 0.016 0.000 1.150 412 S HN 0.024 nan 8.310 nan 0.000 0.479 413 K N 0.100 120.515 120.400 0.026 0.000 2.097 413 K HA -0.000 4.319 4.320 -0.001 0.000 0.205 413 K C 1.745 178.358 176.600 0.021 0.000 1.050 413 K CA 1.650 57.954 56.287 0.028 0.000 0.938 413 K CB -0.546 31.965 32.500 0.019 0.000 0.718 413 K HN 0.508 nan 8.250 nan 0.000 0.442 414 V N 1.357 121.280 119.914 0.016 0.000 2.237 414 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 414 V C 2.436 178.539 176.094 0.015 0.000 1.046 414 V CA 2.159 64.467 62.300 0.013 0.000 1.007 414 V CB -0.858 30.971 31.823 0.010 0.000 0.638 414 V HN 0.462 nan 8.190 nan 0.000 0.445 415 A N -0.295 122.535 122.820 0.015 0.000 2.067 415 A HA 0.025 4.345 4.320 -0.001 0.000 0.219 415 A C 2.362 179.957 177.584 0.019 0.000 1.158 415 A CA 1.757 53.803 52.037 0.016 0.000 0.661 415 A CB -0.636 18.372 19.000 0.014 0.000 0.801 415 A HN 0.578 nan 8.150 nan 0.000 0.452 416 A N 0.329 123.163 122.820 0.024 0.000 1.877 416 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 416 A C 1.845 179.447 177.584 0.030 0.000 1.186 416 A CA 1.644 53.699 52.037 0.031 0.000 0.620 416 A CB -0.603 18.422 19.000 0.041 0.000 0.822 416 A HN 0.604 nan 8.150 nan 0.000 0.443 417 E N 0.230 120.446 120.200 0.026 0.000 2.097 417 E HA -0.246 4.104 4.350 -0.001 0.000 0.196 417 E C 2.023 178.636 176.600 0.021 0.000 1.000 417 E CA 1.650 58.064 56.400 0.023 0.000 0.804 417 E CB -0.215 29.495 29.700 0.017 0.000 0.740 417 E HN 0.609 nan 8.360 nan 0.000 0.454 418 K N 0.546 120.957 120.400 0.019 0.000 1.987 418 K HA -0.149 4.170 4.320 -0.001 0.000 0.216 418 K C 0.675 177.286 176.600 0.019 0.000 1.051 418 K CA 0.789 57.087 56.287 0.017 0.000 0.942 418 K CB -0.454 32.055 32.500 0.015 0.000 0.722 418 K HN 0.044 nan 8.250 nan 0.000 0.444 419 L N 2.382 123.618 121.223 0.020 0.000 2.694 419 L HA 0.000 4.340 4.340 -0.001 0.000 0.287 419 L C -0.166 176.721 176.870 0.027 0.000 1.249 419 L CA 1.219 56.072 54.840 0.022 0.000 1.177 419 L CB -1.014 41.059 42.059 0.023 0.000 1.435 419 L HN 0.166 nan 8.230 nan 0.000 0.440 420 I N 1.251 121.836 120.570 0.025 0.000 2.534 420 I HA 0.474 4.644 4.170 -0.001 0.000 0.286 420 I C 0.717 176.850 176.117 0.026 0.000 1.094 420 I CA -0.593 60.724 61.300 0.028 0.000 1.055 420 I CB 1.901 39.916 38.000 0.026 0.000 1.225 420 I HN 0.486 nan 8.210 nan 0.000 0.435 421 G N 3.940 112.759 108.800 0.031 0.000 2.141 421 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.195 421 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.195 421 G C -0.391 174.523 174.900 0.024 0.000 1.012 421 G CA -0.602 44.514 45.100 0.027 0.000 0.696 421 G HN 0.558 nan 8.290 nan 0.000 0.508 422 E N 0.401 120.617 120.200 0.026 0.000 2.222 422 E HA 0.503 4.852 4.350 -0.001 0.000 0.272 422 E C 1.488 178.094 176.600 0.010 0.000 0.982 422 E CA -0.236 56.172 56.400 0.014 0.000 0.842 422 E CB 0.840 30.547 29.700 0.010 0.000 1.144 422 E HN 0.270 nan 8.360 nan 0.000 0.397 423 E N 3.154 123.349 120.200 -0.009 0.000 2.149 423 E HA -0.291 4.059 4.350 -0.001 0.000 0.215 423 E C 0.389 176.962 176.600 -0.045 0.000 1.055 423 E CA 1.173 57.557 56.400 -0.027 0.000 0.870 423 E CB -0.478 29.196 29.700 -0.044 0.000 0.764 423 E HN 0.557 nan 8.360 nan 0.000 0.463 424 I N 2.359 122.897 120.570 -0.053 0.000 4.847 424 I HA -0.221 3.949 4.170 -0.001 0.000 0.126 424 I C -0.050 175.938 176.117 -0.215 0.000 1.192 424 I CA 1.304 62.542 61.300 -0.102 0.000 2.660 424 I CB -2.479 35.511 38.000 -0.016 0.000 1.953 424 I HN 0.353 nan 8.210 nan 0.000 0.325 425 S N 5.374 120.956 115.700 -0.196 0.000 2.593 425 S HA 0.887 5.357 4.470 -0.001 0.000 0.297 425 S C -0.172 174.280 174.600 -0.247 0.000 1.112 425 S CA -1.042 57.029 58.200 -0.214 0.000 1.043 425 S CB 3.098 66.219 63.200 -0.133 0.000 1.054 425 S HN 0.332 nan 8.310 nan 0.000 0.516 426 I N 1.421 121.838 120.570 -0.255 0.000 2.607 426 I HA 0.372 4.542 4.170 -0.001 0.000 0.305 426 I C 1.545 177.588 176.117 -0.124 0.000 0.995 426 I CA -0.726 60.447 61.300 -0.212 0.000 1.148 426 I CB 1.682 39.538 38.000 -0.240 0.000 1.323 426 I HN 0.843 nan 8.210 nan 0.000 0.461 427 E N 3.649 123.794 120.200 -0.092 0.000 2.085 427 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 427 E C 1.738 178.307 176.600 -0.051 0.000 0.994 427 E CA 1.994 58.356 56.400 -0.063 0.000 0.801 427 E CB -0.411 29.261 29.700 -0.048 0.000 0.743 427 E HN 0.802 nan 8.360 nan 0.000 0.453 428 G N 0.654 109.425 108.800 -0.047 0.000 2.900 428 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.212 428 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.212 428 G C 1.381 176.261 174.900 -0.032 0.000 1.359 428 G CA 1.412 46.492 45.100 -0.033 0.000 0.800 428 G HN 0.365 nan 8.290 nan 0.000 0.680 429 K N 0.262 120.640 120.400 -0.035 0.000 2.397 429 K HA 0.125 4.444 4.320 -0.001 0.000 0.202 429 K C 0.984 177.560 176.600 -0.041 0.000 1.022 429 K CA 0.908 57.177 56.287 -0.030 0.000 1.141 429 K CB -0.121 32.367 32.500 -0.020 0.000 0.857 429 K HN 0.348 nan 8.250 nan 0.000 0.514 430 D N 0.519 120.884 120.400 -0.058 0.000 2.880 430 D HA -0.245 4.394 4.640 -0.001 0.000 0.198 430 D C -0.129 176.122 176.300 -0.082 0.000 1.059 430 D CA 1.092 55.050 54.000 -0.069 0.000 1.019 430 D CB -1.254 39.517 40.800 -0.049 0.000 1.112 430 D HN 0.611 nan 8.370 nan 0.000 0.424 431 I N -0.872 119.654 120.570 -0.073 0.000 3.352 431 I HA -0.146 4.023 4.170 -0.001 0.000 0.344 431 I C 1.016 177.070 176.117 -0.105 0.000 1.229 431 I CA -0.295 60.965 61.300 -0.067 0.000 1.458 431 I CB -0.260 37.711 38.000 -0.048 0.000 1.321 431 I HN -0.198 nan 8.210 nan 0.000 0.494 432 V N 5.822 125.696 119.914 -0.066 0.000 3.287 432 V HA 0.558 4.677 4.120 -0.001 0.000 0.306 432 V C 1.092 177.150 176.094 -0.061 0.000 1.103 432 V CA 0.515 62.776 62.300 -0.066 0.000 1.159 432 V CB 0.820 32.627 31.823 -0.026 0.000 1.036 432 V HN 1.095 nan 8.190 nan 0.000 0.487 433 G N 1.308 110.081 108.800 -0.045 0.000 2.720 433 G HA2 0.612 4.572 3.960 -0.001 0.000 0.295 433 G HA3 0.612 4.572 3.960 -0.001 0.000 0.295 433 G C -1.499 173.453 174.900 0.087 0.000 1.437 433 G CA -0.819 44.315 45.100 0.057 0.000 0.886 433 G HN 0.549 nan 8.290 nan 0.000 0.509 434 K N 1.689 122.177 120.400 0.148 0.000 2.572 434 K HA 0.305 4.624 4.320 -0.001 0.000 0.244 434 K C -0.442 176.227 176.600 0.114 0.000 0.965 434 K CA -0.669 55.677 56.287 0.099 0.000 0.943 434 K CB 2.556 35.095 32.500 0.066 0.000 1.154 434 K HN 0.527 nan 8.250 nan 0.000 0.447 435 I N 3.771 124.408 120.570 0.111 0.000 2.581 435 I HA 0.012 4.181 4.170 -0.001 0.000 0.285 435 I C -0.773 175.379 176.117 0.059 0.000 1.129 435 I CA 0.680 62.038 61.300 0.098 0.000 1.397 435 I CB 0.020 38.077 38.000 0.095 0.000 1.399 435 I HN 0.497 nan 8.210 nan 0.000 0.537 436 K N 5.191 125.618 120.400 0.045 0.000 2.480 436 K HA 0.757 5.076 4.320 -0.001 0.000 0.258 436 K C -0.040 176.582 176.600 0.037 0.000 0.990 436 K CA -0.387 55.922 56.287 0.035 0.000 0.857 436 K CB 1.839 34.356 32.500 0.029 0.000 1.384 436 K HN 0.868 nan 8.250 nan 0.000 0.446 437 G N 0.142 108.964 108.800 0.037 0.000 2.642 437 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.231 437 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.231 437 G C -0.700 174.239 174.900 0.065 0.000 1.338 437 G CA -0.044 45.085 45.100 0.048 0.000 0.883 437 G HN 0.841 nan 8.290 nan 0.000 0.570 438 T N -1.675 112.938 114.554 0.098 0.000 3.792 438 T HA 0.433 4.783 4.350 -0.001 0.000 0.438 438 T C -1.508 173.295 174.700 0.171 0.000 1.442 438 T CA -0.160 62.013 62.100 0.123 0.000 1.117 438 T CB 0.033 68.941 68.868 0.067 0.000 1.411 438 T HN 1.345 nan 8.240 nan 0.000 0.453 439 F N 3.663 123.608 119.950 -0.010 0.000 2.420 439 F HA 0.630 5.156 4.527 -0.001 0.000 0.352 439 F C 1.355 177.151 175.800 -0.007 0.000 1.108 439 F CA 0.447 58.441 58.000 -0.010 0.000 1.162 439 F CB 1.294 40.287 39.000 -0.012 0.000 1.118 439 F HN 0.766 nan 8.300 nan 0.000 0.510 440 G N 1.537 110.339 108.800 0.003 0.000 2.572 440 G HA2 0.419 4.378 3.960 -0.001 0.000 0.261 440 G HA3 0.419 4.378 3.960 -0.001 0.000 0.261 440 G C 0.372 175.294 174.900 0.037 0.000 1.197 440 G CA 0.117 45.222 45.100 0.009 0.000 0.870 440 G HN 0.770 nan 8.290 nan 0.000 0.548 441 T N -1.193 113.378 114.554 0.028 0.000 7.013 441 T HA -0.189 4.161 4.350 -0.001 0.000 0.288 441 T C 1.196 175.921 174.700 0.042 0.000 2.146 441 T CA 1.819 63.936 62.100 0.029 0.000 3.498 441 T CB -1.044 67.837 68.868 0.022 0.000 1.517 441 T HN 0.654 nan 8.240 nan 0.000 1.113 442 K N -0.626 119.811 120.400 0.061 0.000 2.608 442 K HA 0.423 4.742 4.320 -0.001 0.000 0.209 442 K C 1.313 177.944 176.600 0.052 0.000 1.369 442 K CA 0.426 56.746 56.287 0.054 0.000 1.029 442 K CB 1.300 33.837 32.500 0.062 0.000 1.139 442 K HN 0.383 nan 8.250 nan 0.000 0.623 443 G N 2.281 111.117 108.800 0.059 0.000 2.196 443 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.268 443 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.268 443 G C 0.192 175.125 174.900 0.055 0.000 0.975 443 G CA 0.321 45.452 45.100 0.051 0.000 0.648 443 G HN 0.226 nan 8.290 nan 0.000 0.538 444 L N 0.875 122.139 121.223 0.069 0.000 2.742 444 L HA 0.243 4.582 4.340 -0.001 0.000 0.275 444 L C 0.988 177.886 176.870 0.047 0.000 1.141 444 L CA -0.044 54.813 54.840 0.028 0.000 0.987 444 L CB 0.069 42.122 42.059 -0.010 0.000 1.319 444 L HN 0.092 nan 8.230 nan 0.000 0.478 445 L N 3.713 124.952 121.223 0.026 0.000 2.295 445 L HA 0.173 4.512 4.340 -0.001 0.000 0.288 445 L C 1.099 177.974 176.870 0.008 0.000 1.079 445 L CA -0.047 54.816 54.840 0.039 0.000 0.830 445 L CB 0.902 42.985 42.059 0.041 0.000 1.200 445 L HN 0.598 nan 8.230 nan 0.000 0.438 446 T N 2.745 117.312 114.554 0.022 0.000 2.734 446 T HA 0.573 4.922 4.350 -0.001 0.000 0.314 446 T C -0.016 174.668 174.700 -0.026 0.000 1.057 446 T CA 0.131 62.212 62.100 -0.033 0.000 1.047 446 T CB 0.832 69.717 68.868 0.028 0.000 0.991 446 T HN 0.794 nan 8.240 nan 0.000 0.540 447 A N 2.010 124.772 122.820 -0.096 0.000 2.586 447 A HA 0.617 4.937 4.320 -0.001 0.000 0.291 447 A C -1.596 175.878 177.584 -0.184 0.000 1.062 447 A CA -0.900 51.105 52.037 -0.054 0.000 0.666 447 A CB 1.118 20.172 19.000 0.090 0.000 1.281 447 A HN 0.813 nan 8.150 nan 0.000 0.421 448 E N 0.871 121.048 120.200 -0.039 0.000 2.185 448 E HA 0.584 4.933 4.350 -0.001 0.000 0.261 448 E C -1.402 175.321 176.600 0.204 0.000 0.879 448 E CA -0.501 55.871 56.400 -0.048 0.000 0.756 448 E CB 1.536 31.238 29.700 0.004 0.000 1.152 448 E HN 0.388 nan 8.360 nan 0.000 0.416 449 F N 0.859 120.804 119.950 -0.007 0.000 2.403 449 F HA 0.364 4.891 4.527 -0.001 0.000 0.326 449 F C 1.070 176.866 175.800 -0.006 0.000 1.099 449 F CA -1.903 56.092 58.000 -0.008 0.000 1.036 449 F CB 0.907 39.901 39.000 -0.011 0.000 1.336 449 F HN 0.259 nan 8.300 nan 0.000 0.497 450 S N -0.013 115.817 115.700 0.217 0.000 2.520 450 S HA 0.726 5.195 4.470 -0.001 0.000 0.324 450 S C -0.144 174.514 174.600 0.097 0.000 1.069 450 S CA -0.109 58.155 58.200 0.106 0.000 1.121 450 S CB 0.463 63.696 63.200 0.054 0.000 0.971 450 S HN 1.479 nan 8.310 nan 0.000 0.463 451 G N 3.147 112.001 108.800 0.090 0.000 2.592 451 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.684 451 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.684 451 G C -0.969 173.991 174.900 0.100 0.000 1.291 451 G CA -1.065 44.078 45.100 0.073 0.000 0.891 451 G HN 0.698 nan 8.290 nan 0.000 0.544 452 N N -1.464 117.280 118.700 0.073 0.000 2.364 452 N HA 0.684 5.423 4.740 -0.001 0.000 0.264 452 N C -0.217 175.359 175.510 0.110 0.000 1.263 452 N CA 0.225 53.319 53.050 0.073 0.000 0.959 452 N CB 1.519 40.029 38.487 0.040 0.000 1.204 452 N HN 0.824 nan 8.380 nan 0.000 0.550 453 V N 0.175 120.146 119.914 0.095 0.000 3.000 453 V HA 0.174 4.293 4.120 -0.001 0.000 0.300 453 V C -0.391 175.738 176.094 0.058 0.000 1.251 453 V CA -0.849 61.518 62.300 0.112 0.000 0.972 453 V CB 2.494 34.457 31.823 0.233 0.000 1.065 453 V HN 0.492 nan 8.190 nan 0.000 0.431 454 E N 1.643 121.870 120.200 0.045 0.000 2.561 454 E HA 0.369 4.719 4.350 -0.001 0.000 0.254 454 E C 0.204 176.817 176.600 0.022 0.000 1.213 454 E CA -0.622 55.792 56.400 0.023 0.000 0.995 454 E CB 0.584 30.293 29.700 0.015 0.000 1.233 454 E HN 0.568 nan 8.360 nan 0.000 0.556 455 N N 0.972 119.676 118.700 0.008 0.000 2.471 455 N HA -0.027 4.713 4.740 -0.001 0.000 0.205 455 N C 0.778 176.292 175.510 0.006 0.000 1.251 455 N CA 0.331 53.382 53.050 0.002 0.000 0.843 455 N CB 0.391 38.874 38.487 -0.007 0.000 1.044 455 N HN 0.130 nan 8.380 nan 0.000 0.461 456 R N 0.275 120.783 120.500 0.014 0.000 2.622 456 R HA 0.061 4.401 4.340 -0.001 0.000 0.180 456 R C -0.615 175.694 176.300 0.015 0.000 0.813 456 R CA -0.032 56.074 56.100 0.010 0.000 1.049 456 R CB -0.212 30.090 30.300 0.004 0.000 1.438 456 R HN 0.087 nan 8.270 nan 0.000 0.636 457 D N 3.122 123.535 120.400 0.021 0.000 4.262 457 D HA -0.152 4.488 4.640 -0.001 0.000 0.186 457 D C -0.028 176.275 176.300 0.006 0.000 1.090 457 D CA 1.219 55.227 54.000 0.014 0.000 0.711 457 D CB 0.346 41.168 40.800 0.036 0.000 1.194 457 D HN -0.336 nan 8.370 nan 0.000 0.627 458 K N 1.845 122.233 120.400 -0.020 0.000 2.322 458 K HA 0.192 4.512 4.320 -0.001 0.000 0.283 458 K C -0.528 176.038 176.600 -0.057 0.000 1.042 458 K CA -0.486 55.785 56.287 -0.027 0.000 0.958 458 K CB 1.102 33.583 32.500 -0.032 0.000 0.984 458 K HN 0.170 nan 8.250 nan 0.000 0.473 459 V N 5.841 125.732 119.914 -0.038 0.000 2.389 459 V HA 0.201 4.320 4.120 -0.001 0.000 0.264 459 V C 0.757 176.811 176.094 -0.067 0.000 1.049 459 V CA -0.435 61.827 62.300 -0.063 0.000 0.932 459 V CB 0.235 32.068 31.823 0.017 0.000 1.011 459 V HN 0.525 nan 8.190 nan 0.000 0.475 460 I N 6.337 126.847 120.570 -0.101 0.000 2.281 460 I HA 0.235 4.404 4.170 -0.001 0.000 0.293 460 I C -0.313 175.760 176.117 -0.074 0.000 1.085 460 I CA -0.203 61.047 61.300 -0.084 0.000 1.257 460 I CB 0.975 38.918 38.000 -0.095 0.000 1.430 460 I HN 0.436 nan 8.210 nan 0.000 0.489 461 L N 8.139 129.329 121.223 -0.054 0.000 2.280 461 L HA 0.385 4.725 4.340 -0.001 0.000 0.287 461 L C -0.407 176.432 176.870 -0.053 0.000 1.023 461 L CA 0.069 54.882 54.840 -0.044 0.000 0.819 461 L CB 0.628 42.672 42.059 -0.025 0.000 1.212 461 L HN 0.441 nan 8.230 nan 0.000 0.420 462 N N 5.749 124.412 118.700 -0.062 0.000 2.707 462 N HA 0.349 5.088 4.740 -0.001 0.000 0.235 462 N C -0.716 174.755 175.510 -0.065 0.000 1.028 462 N CA -0.806 52.196 53.050 -0.080 0.000 0.906 462 N CB 0.746 39.163 38.487 -0.117 0.000 1.131 462 N HN 0.433 nan 8.380 nan 0.000 0.509 463 R N 1.040 121.511 120.500 -0.048 0.000 2.553 463 R HA 0.477 4.817 4.340 -0.001 0.000 0.263 463 R C -0.539 175.746 176.300 -0.026 0.000 1.066 463 R CA -0.817 55.266 56.100 -0.028 0.000 1.135 463 R CB 0.917 31.207 30.300 -0.017 0.000 1.148 463 R HN 0.279 nan 8.270 nan 0.000 0.558 464 L N 1.519 122.739 121.223 -0.004 0.000 2.485 464 L HA 0.356 4.696 4.340 -0.001 0.000 0.260 464 L C -0.231 176.653 176.870 0.023 0.000 0.998 464 L CA -0.053 54.796 54.840 0.014 0.000 0.883 464 L CB 0.893 42.972 42.059 0.034 0.000 1.196 464 L HN 0.482 nan 8.230 nan 0.000 0.443 465 R N 2.074 122.584 120.500 0.017 0.000 2.517 465 R HA 0.581 4.921 4.340 -0.001 0.000 0.250 465 R C -0.291 176.033 176.300 0.040 0.000 1.213 465 R CA -0.862 55.250 56.100 0.021 0.000 1.146 465 R CB 0.867 31.165 30.300 -0.003 0.000 1.279 465 R HN 0.477 nan 8.270 nan 0.000 0.597 466 R N 0.732 121.271 120.500 0.065 0.000 2.787 466 R HA 0.070 4.410 4.340 -0.001 0.000 0.271 466 R C -0.250 176.141 176.300 0.152 0.000 0.993 466 R CA -0.615 55.568 56.100 0.139 0.000 0.993 466 R CB 0.780 31.204 30.300 0.208 0.000 1.155 466 R HN 0.816 nan 8.270 nan 0.000 0.486 467 W N 2.940 124.224 121.300 -0.027 0.000 7.811 467 W HA -0.218 4.442 4.660 -0.001 0.000 0.410 467 W C -0.383 176.126 176.519 -0.018 0.000 1.536 467 W CA 0.477 57.801 57.345 -0.034 0.000 1.247 467 W CB -2.331 27.106 29.460 -0.038 0.000 2.714 467 W HN 0.717 nan 8.180 nan 0.000 1.726 468 G N 0.000 108.633 108.800 -0.278 0.000 5.446 468 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 468 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 468 G CA 0.000 44.873 45.100 -0.379 0.000 0.502 468 G HN 0.000 nan 8.290 nan 0.000 0.925