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 2as6_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPGGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.695 176.870 -0.292 0.000 1.165 4 L CA 0.000 54.726 54.840 -0.190 0.000 0.813 4 L CB 0.000 41.946 42.059 -0.189 0.000 0.961 5 V N 4.689 124.425 119.914 -0.297 0.000 2.495 5 V HA 0.663 5.180 4.120 0.661 0.000 0.298 5 V C -0.631 175.247 176.094 -0.361 0.000 1.031 5 V CA -0.609 61.517 62.300 -0.289 0.000 0.871 5 V CB 2.001 33.732 31.823 -0.153 0.000 0.988 5 V HN 0.869 nan 8.190 nan 0.000 0.432 6 H N 3.405 122.251 119.070 -0.375 0.000 2.718 6 H HA 0.451 5.401 4.556 0.657 0.000 0.295 6 H C -0.546 174.395 175.328 -0.646 0.000 1.051 6 H CA -0.490 55.091 56.048 -0.779 0.000 1.260 6 H CB 1.685 30.608 29.762 -1.398 0.000 1.403 6 H HN 0.373 nan 8.280 nan 0.000 0.488 7 V N 2.574 122.360 119.914 -0.214 0.000 2.406 7 V HA 0.320 4.837 4.120 0.661 0.000 0.272 7 V C 0.934 177.058 176.094 0.050 0.000 1.043 7 V CA -0.979 61.260 62.300 -0.102 0.000 0.915 7 V CB 0.938 32.743 31.823 -0.030 0.000 0.988 7 V HN 0.868 nan 8.190 nan 0.000 0.466 8 A N 4.195 126.968 122.820 -0.077 0.000 2.548 8 A HA 0.410 5.127 4.320 0.661 0.000 0.247 8 A C 0.543 178.163 177.584 0.060 0.000 1.067 8 A CA 0.367 52.396 52.037 -0.013 0.000 0.757 8 A CB 0.207 19.061 19.000 -0.243 0.000 0.996 8 A HN 0.875 nan 8.150 nan 0.000 0.504 9 S N 2.685 118.435 115.700 0.084 0.000 2.707 9 S HA 0.441 5.308 4.470 0.661 0.000 0.312 9 S C -0.445 174.218 174.600 0.106 0.000 1.116 9 S CA -0.621 57.632 58.200 0.088 0.000 1.078 9 S CB 0.523 63.778 63.200 0.092 0.000 0.997 9 S HN 0.745 nan 8.310 nan 0.000 0.477 10 V N 5.114 125.104 119.914 0.126 0.000 2.540 10 V HA 0.059 4.576 4.120 0.661 0.000 0.297 10 V C 0.529 176.749 176.094 0.210 0.000 1.024 10 V CA -0.028 62.387 62.300 0.192 0.000 1.105 10 V CB -0.141 31.799 31.823 0.195 0.000 0.938 10 V HN 0.843 nan 8.190 nan 0.000 0.482 11 E N 3.601 123.986 120.200 0.308 0.000 2.652 11 E HA -0.051 4.696 4.350 0.661 0.000 0.255 11 E C 0.352 177.042 176.600 0.150 0.000 0.952 11 E CA 0.342 56.909 56.400 0.278 0.000 0.947 11 E CB 0.133 30.114 29.700 0.469 0.000 0.912 11 E HN 0.521 nan 8.360 nan 0.000 0.489 12 K N 2.132 122.588 120.400 0.092 0.000 2.466 12 K HA -0.002 4.715 4.320 0.661 0.000 0.278 12 K C 0.919 177.504 176.600 -0.026 0.000 1.048 12 K CA 0.979 57.291 56.287 0.040 0.000 1.088 12 K CB -0.197 32.322 32.500 0.032 0.000 0.884 12 K HN 0.741 nan 8.250 nan 0.000 0.478 13 G N 3.464 112.259 108.800 -0.008 0.000 2.184 13 G HA2 -0.253 4.104 3.960 0.661 0.000 0.264 13 G HA3 -0.253 4.104 3.960 0.661 0.000 0.264 13 G C -0.046 174.805 174.900 -0.082 0.000 0.975 13 G CA 0.007 45.081 45.100 -0.042 0.000 0.642 13 G HN 0.573 nan 8.290 nan 0.000 0.536 14 R N 0.617 121.068 120.500 -0.081 0.000 2.500 14 R HA 0.728 5.465 4.340 0.661 0.000 0.275 14 R C 0.624 176.986 176.300 0.103 0.000 1.051 14 R CA 0.532 56.532 56.100 -0.167 0.000 1.088 14 R CB 1.369 31.456 30.300 -0.354 0.000 1.063 14 R HN 0.786 nan 8.270 nan 0.000 0.511 15 S N -0.205 115.536 115.700 0.067 0.000 2.776 15 S HA 0.150 5.017 4.470 0.661 0.000 0.292 15 S C 0.704 175.387 174.600 0.139 0.000 1.187 15 S CA -0.794 57.541 58.200 0.225 0.000 0.834 15 S CB 0.452 63.733 63.200 0.136 0.000 1.199 15 S HN 0.646 nan 8.310 nan 0.000 0.514 16 Y N 1.435 121.609 120.300 -0.211 0.000 2.102 16 Y HA -0.175 4.771 4.550 0.661 0.000 0.280 16 Y C 2.846 178.665 175.900 -0.134 0.000 1.178 16 Y CA 3.449 61.209 58.100 -0.568 0.000 1.146 16 Y CB -1.121 37.088 38.460 -0.419 0.000 0.968 16 Y HN 0.919 nan 8.280 nan 0.000 0.504 17 E N 0.338 120.507 120.200 -0.052 0.000 2.118 17 E HA -0.231 4.516 4.350 0.661 0.000 0.195 17 E C 1.788 178.286 176.600 -0.170 0.000 0.992 17 E CA 1.704 58.037 56.400 -0.112 0.000 0.804 17 E CB -0.937 28.756 29.700 -0.013 0.000 0.741 17 E HN 0.743 nan 8.360 nan 0.000 0.458 18 D N -0.782 119.493 120.400 -0.207 0.000 2.117 18 D HA -0.073 4.964 4.640 0.661 0.000 0.197 18 D C 1.813 177.951 176.300 -0.270 0.000 0.987 18 D CA 1.292 55.113 54.000 -0.298 0.000 0.829 18 D CB -0.229 40.168 40.800 -0.672 0.000 0.961 18 D HN 0.515 nan 8.370 nan 0.000 0.460 19 F N 0.950 120.876 119.950 -0.041 0.000 2.259 19 F HA -0.082 4.843 4.527 0.662 0.000 0.298 19 F C 2.644 178.121 175.800 -0.539 0.000 1.088 19 F CA 0.494 58.413 58.000 -0.135 0.000 1.358 19 F CB -0.407 38.714 39.000 0.201 0.000 1.040 19 F HN -0.135 nan 8.300 nan 0.000 0.505 20 Q N 1.090 120.699 119.800 -0.318 0.000 2.167 20 Q HA -0.160 4.577 4.340 0.661 0.000 0.202 20 Q C 1.895 177.721 176.000 -0.291 0.000 0.970 20 Q CA 1.656 57.210 55.803 -0.415 0.000 0.855 20 Q CB -0.184 28.319 28.738 -0.392 0.000 0.911 20 Q HN 0.278 nan 8.270 nan 0.000 0.438 21 K N -0.894 119.353 120.400 -0.254 0.000 2.057 21 K HA -0.093 4.624 4.320 0.661 0.000 0.207 21 K C 1.951 178.271 176.600 -0.466 0.000 1.049 21 K CA 1.444 57.603 56.287 -0.213 0.000 0.931 21 K CB -0.039 32.423 32.500 -0.064 0.000 0.714 21 K HN 0.084 nan 8.250 nan 0.000 0.440 22 V N 0.612 120.073 119.914 -0.756 0.000 2.307 22 V HA -0.265 4.252 4.120 0.661 0.000 0.245 22 V C 1.999 177.764 176.094 -0.548 0.000 1.045 22 V CA 1.624 63.342 62.300 -0.970 0.000 1.024 22 V CB -0.633 30.645 31.823 -0.909 0.000 0.651 22 V HN 0.262 nan 8.190 nan 0.000 0.449 23 Y N 1.855 121.759 120.300 -0.660 0.000 2.040 23 Y HA -0.370 4.576 4.550 0.661 0.000 0.275 23 Y C 2.428 178.128 175.900 -0.332 0.000 1.171 23 Y CA 2.476 60.232 58.100 -0.573 0.000 1.123 23 Y CB -0.696 37.290 38.460 -0.791 0.000 0.963 23 Y HN 0.331 nan 8.280 nan 0.000 0.493 24 N N -0.313 118.364 118.700 -0.039 0.000 2.149 24 N HA -0.221 4.916 4.740 0.661 0.000 0.188 24 N C 1.950 177.413 175.510 -0.078 0.000 1.019 24 N CA 0.768 53.818 53.050 0.000 0.000 0.857 24 N CB -0.353 38.150 38.487 0.027 0.000 0.997 24 N HN 0.513 nan 8.380 nan 0.000 0.426 25 A N 1.400 124.160 122.820 -0.100 0.000 1.902 25 A HA -0.108 4.609 4.320 0.661 0.000 0.217 25 A C 2.123 179.638 177.584 -0.114 0.000 1.181 25 A CA 0.995 53.004 52.037 -0.046 0.000 0.623 25 A CB -0.602 18.465 19.000 0.111 0.000 0.818 25 A HN 0.180 nan 8.150 nan 0.000 0.443 26 I N -0.183 120.280 120.570 -0.178 0.000 2.163 26 I HA -0.305 4.262 4.170 0.661 0.000 0.243 26 I C 2.972 179.046 176.117 -0.071 0.000 1.085 26 I CA 1.195 62.428 61.300 -0.111 0.000 1.347 26 I CB -0.373 37.512 38.000 -0.192 0.000 1.044 26 I HN 0.358 nan 8.210 nan 0.000 0.408 27 A N 0.767 123.451 122.820 -0.226 0.000 1.902 27 A HA -0.135 4.582 4.320 0.661 0.000 0.217 27 A C 2.298 179.858 177.584 -0.039 0.000 1.181 27 A CA 1.349 53.279 52.037 -0.178 0.000 0.623 27 A CB -0.802 18.047 19.000 -0.252 0.000 0.818 27 A HN 0.380 nan 8.150 nan 0.000 0.443 28 L N -0.817 120.385 121.223 -0.034 0.000 2.093 28 L HA -0.156 4.581 4.340 0.661 0.000 0.208 28 L C 2.609 179.484 176.870 0.009 0.000 1.085 28 L CA 1.775 56.612 54.840 -0.004 0.000 0.755 28 L CB -0.301 41.751 42.059 -0.011 0.000 0.904 28 L HN 0.419 nan 8.230 nan 0.000 0.435 29 K N 0.376 120.768 120.400 -0.013 0.000 2.155 29 K HA -0.122 4.595 4.320 0.661 0.000 0.203 29 K C 2.156 178.885 176.600 0.214 0.000 1.052 29 K CA 0.823 57.090 56.287 -0.033 0.000 0.948 29 K CB 0.060 32.325 32.500 -0.391 0.000 0.728 29 K HN 0.235 nan 8.250 nan 0.000 0.448 30 L N 0.672 122.079 121.223 0.307 0.000 2.042 30 L HA -0.199 4.538 4.340 0.661 0.000 0.210 30 L C 2.816 179.787 176.870 0.168 0.000 1.076 30 L CA 1.381 56.366 54.840 0.242 0.000 0.749 30 L CB -0.372 41.736 42.059 0.081 0.000 0.893 30 L HN 0.262 nan 8.230 nan 0.000 0.432 31 R N 0.141 120.709 120.500 0.113 0.000 2.075 31 R HA -0.223 4.514 4.340 0.661 0.000 0.232 31 R C 2.168 178.531 176.300 0.105 0.000 1.126 31 R CA 1.793 57.951 56.100 0.095 0.000 0.963 31 R CB 0.002 30.342 30.300 0.066 0.000 0.858 31 R HN 0.264 nan 8.270 nan 0.000 0.435 32 E N 0.855 121.113 120.200 0.095 0.000 2.046 32 E HA -0.108 4.639 4.350 0.661 0.000 0.190 32 E C -0.096 176.570 176.600 0.110 0.000 0.982 32 E CA 1.309 57.757 56.400 0.080 0.000 0.800 32 E CB 0.038 29.760 29.700 0.037 0.000 0.756 32 E HN 0.192 nan 8.360 nan 0.000 0.449 33 D N 1.582 122.081 120.400 0.165 0.000 2.896 33 D HA 0.007 5.043 4.640 0.661 0.000 0.240 33 D C -0.130 176.318 176.300 0.246 0.000 1.193 33 D CA 0.187 54.323 54.000 0.227 0.000 0.983 33 D CB 0.242 41.239 40.800 0.329 0.000 1.074 33 D HN 0.372 nan 8.370 nan 0.000 0.496 34 D N -0.628 119.853 120.400 0.135 0.000 2.347 34 D HA -0.127 4.909 4.640 0.661 0.000 0.213 34 D C 1.436 177.669 176.300 -0.111 0.000 0.985 34 D CA 0.489 54.551 54.000 0.104 0.000 0.879 34 D CB -0.094 40.809 40.800 0.172 0.000 0.919 34 D HN 0.373 nan 8.370 nan 0.000 0.526 35 E N 0.439 120.467 120.200 -0.286 0.000 2.285 35 E HA -0.057 4.690 4.350 0.661 0.000 0.194 35 E C 0.591 176.889 176.600 -0.504 0.000 0.997 35 E CA -0.037 55.864 56.400 -0.833 0.000 0.845 35 E CB -1.087 28.297 29.700 -0.526 0.000 0.782 35 E HN 0.516 nan 8.360 nan 0.000 0.491 36 Y N 1.462 121.551 120.300 -0.351 0.000 2.811 36 Y HA 0.233 5.178 4.550 0.659 0.000 0.334 36 Y C 0.424 176.136 175.900 -0.315 0.000 1.247 36 Y CA 0.483 58.348 58.100 -0.391 0.000 1.526 36 Y CB 0.447 38.398 38.460 -0.848 0.000 1.284 36 Y HN 0.300 nan 8.280 nan 0.000 0.586 37 D N 4.313 124.115 120.400 -0.997 0.000 2.705 37 D HA -0.306 4.731 4.640 0.661 0.000 0.240 37 D C -0.358 175.767 176.300 -0.292 0.000 1.137 37 D CA 1.583 55.145 54.000 -0.730 0.000 0.677 37 D CB -1.627 38.650 40.800 -0.871 0.000 1.049 37 D HN 0.911 nan 8.370 nan 0.000 0.427 38 N N -0.491 118.093 118.700 -0.192 0.000 2.725 38 N HA -0.298 4.839 4.740 0.661 0.000 0.251 38 N C -0.150 175.446 175.510 0.143 0.000 1.031 38 N CA 0.861 53.916 53.050 0.009 0.000 0.720 38 N CB -1.294 37.207 38.487 0.022 0.000 0.930 38 N HN 0.524 nan 8.380 nan 0.000 0.543 39 Y N -3.972 116.297 120.300 -0.052 0.000 4.668 39 Y HA -0.333 4.614 4.550 0.662 0.000 0.234 39 Y C 1.437 177.332 175.900 -0.008 0.000 1.056 39 Y CA 0.793 58.887 58.100 -0.010 0.000 2.025 39 Y CB -1.949 36.514 38.460 0.006 0.000 1.613 39 Y HN 0.452 nan 8.280 nan 0.000 0.653 40 I N -0.158 120.439 120.570 0.045 0.000 2.315 40 I HA -0.045 4.522 4.170 0.661 0.000 0.248 40 I C 1.776 177.926 176.117 0.054 0.000 1.117 40 I CA 1.429 62.750 61.300 0.035 0.000 1.404 40 I CB -0.521 37.474 38.000 -0.009 0.000 1.071 40 I HN 0.551 nan 8.210 nan 0.000 0.419 41 G N -0.530 108.295 108.800 0.041 0.000 2.757 41 G HA2 -0.295 4.062 3.960 0.661 0.000 0.638 41 G HA3 -0.295 4.062 3.960 0.661 0.000 0.638 41 G C -0.207 174.758 174.900 0.109 0.000 1.344 41 G CA -0.271 44.883 45.100 0.091 0.000 0.855 41 G HN 0.156 nan 8.290 nan 0.000 0.537 42 Y N 1.605 121.909 120.300 0.006 0.000 2.490 42 Y HA 0.236 5.182 4.550 0.659 0.000 0.281 42 Y C 2.744 178.489 175.900 -0.258 0.000 1.174 42 Y CA 1.411 59.358 58.100 -0.255 0.000 1.295 42 Y CB 0.182 38.191 38.460 -0.752 0.000 1.062 42 Y HN 0.799 nan 8.280 nan 0.000 0.522 43 G N 1.562 110.349 108.800 -0.021 0.000 2.514 43 G HA2 -0.253 4.104 3.960 0.661 0.000 0.217 43 G HA3 -0.253 4.104 3.960 0.661 0.000 0.217 43 G C -0.589 174.308 174.900 -0.004 0.000 1.198 43 G CA 0.937 46.014 45.100 -0.039 0.000 0.780 43 G HN 0.261 nan 8.290 nan 0.000 0.565 44 P HA -0.076 nan 4.420 nan 0.000 0.215 44 P C 2.141 179.482 177.300 0.068 0.000 1.157 44 P CA 0.872 64.006 63.100 0.057 0.000 0.868 44 P CB -0.185 31.553 31.700 0.062 0.000 0.788 45 V N -0.750 119.208 119.914 0.073 0.000 2.515 45 V HA -0.184 4.333 4.120 0.661 0.000 0.250 45 V C 2.099 178.197 176.094 0.007 0.000 1.058 45 V CA 1.517 63.852 62.300 0.058 0.000 1.064 45 V CB -1.031 30.848 31.823 0.093 0.000 0.675 45 V HN 0.008 nan 8.190 nan 0.000 0.461 46 L N -0.998 120.204 121.223 -0.035 0.000 2.093 46 L HA -0.100 4.637 4.340 0.661 0.000 0.208 46 L C 2.459 179.365 176.870 0.060 0.000 1.085 46 L CA 1.193 56.005 54.840 -0.047 0.000 0.755 46 L CB -0.545 41.420 42.059 -0.156 0.000 0.904 46 L HN 0.223 nan 8.230 nan 0.000 0.435 47 V N -0.131 119.842 119.914 0.097 0.000 2.295 47 V HA -0.300 4.217 4.120 0.661 0.000 0.246 47 V C 2.642 178.913 176.094 0.294 0.000 1.049 47 V CA 1.839 64.268 62.300 0.215 0.000 1.024 47 V CB -0.661 31.243 31.823 0.135 0.000 0.648 47 V HN 0.442 nan 8.190 nan 0.000 0.447 48 R N -0.372 120.248 120.500 0.200 0.000 2.096 48 R HA -0.184 4.553 4.340 0.661 0.000 0.235 48 R C 2.282 178.614 176.300 0.053 0.000 1.127 48 R CA 1.737 57.958 56.100 0.201 0.000 0.968 48 R CB -0.345 29.983 30.300 0.048 0.000 0.861 48 R HN 0.454 nan 8.270 nan 0.000 0.440 49 L N 0.602 121.812 121.223 -0.023 0.000 2.017 49 L HA -0.079 4.658 4.340 0.661 0.000 0.208 49 L C 2.239 179.094 176.870 -0.025 0.000 1.073 49 L CA 2.223 56.971 54.840 -0.152 0.000 0.745 49 L CB -0.752 41.182 42.059 -0.209 0.000 0.894 49 L HN 0.207 nan 8.230 nan 0.000 0.432 50 A N -0.302 122.604 122.820 0.143 0.000 1.940 50 A HA -0.279 4.437 4.320 0.661 0.000 0.219 50 A C 2.273 180.032 177.584 0.291 0.000 1.176 50 A CA 1.853 54.023 52.037 0.221 0.000 0.631 50 A CB -1.437 17.744 19.000 0.303 0.000 0.814 50 A HN 0.846 nan 8.150 nan 0.000 0.446 51 W N -0.074 121.369 121.300 0.238 0.000 2.379 51 W HA -0.175 4.886 4.660 0.669 0.000 0.307 51 W C 1.801 178.514 176.519 0.323 0.000 1.200 51 W CA 1.628 59.153 57.345 0.301 0.000 1.297 51 W CB -0.693 29.005 29.460 0.397 0.000 1.140 51 W HN 0.577 nan 8.180 nan 0.000 0.507 52 H N 1.116 119.980 119.070 -0.343 0.000 2.423 52 H HA -0.143 4.846 4.556 0.722 0.000 0.297 52 H C 2.200 177.381 175.328 -0.245 0.000 1.075 52 H CA 1.769 57.493 56.048 -0.540 0.000 1.342 52 H CB 0.085 29.609 29.762 -0.398 0.000 1.395 52 H HN 0.294 nan 8.280 nan 0.000 0.530 53 I N -1.678 118.891 120.570 -0.002 0.000 2.928 53 I HA -0.027 4.540 4.170 0.661 0.000 0.266 53 I C 1.825 178.014 176.117 0.121 0.000 1.234 53 I CA 0.904 62.244 61.300 0.065 0.000 1.483 53 I CB 0.183 38.238 38.000 0.092 0.000 1.097 53 I HN -0.092 nan 8.210 nan 0.000 0.455 54 S N 1.132 116.903 115.700 0.119 0.000 2.456 54 S HA 0.212 5.079 4.470 0.661 0.000 0.224 54 S C 1.944 176.657 174.600 0.188 0.000 1.035 54 S CA 0.616 58.909 58.200 0.156 0.000 0.940 54 S CB -0.237 63.064 63.200 0.167 0.000 0.799 54 S HN 0.659 nan 8.310 nan 0.000 0.508 55 G N 1.919 110.762 108.800 0.071 0.000 2.776 55 G HA2 -0.073 4.283 3.960 0.661 0.000 0.209 55 G HA3 -0.073 4.283 3.960 0.661 0.000 0.209 55 G C 1.291 176.198 174.900 0.012 0.000 1.145 55 G CA 1.183 46.288 45.100 0.008 0.000 0.791 55 G HN 0.597 nan 8.290 nan 0.000 0.530 56 T N -3.648 110.936 114.554 0.050 0.000 3.113 56 T HA -0.010 4.737 4.350 0.661 0.000 0.256 56 T C 0.875 175.667 174.700 0.153 0.000 1.131 56 T CA -0.639 61.506 62.100 0.075 0.000 1.074 56 T CB -0.084 68.838 68.868 0.089 0.000 0.944 56 T HN 0.208 nan 8.240 nan 0.000 0.516 57 W N 3.025 124.337 121.300 0.019 0.000 2.193 57 W HA 0.397 5.445 4.660 0.647 0.000 0.338 57 W C -0.573 175.937 176.519 -0.015 0.000 1.310 57 W CA -0.482 56.878 57.345 0.025 0.000 1.243 57 W CB 0.347 29.833 29.460 0.043 0.000 1.165 57 W HN 0.013 nan 8.180 nan 0.000 0.566 58 D N 4.981 124.984 120.400 -0.661 0.000 2.481 58 D HA 0.081 5.117 4.640 0.661 0.000 0.246 58 D C 0.968 176.499 176.300 -1.282 0.000 1.109 58 D CA -0.413 53.146 54.000 -0.735 0.000 0.845 58 D CB 1.380 41.995 40.800 -0.308 0.000 1.160 58 D HN 0.592 nan 8.370 nan 0.000 0.534 59 K N 2.696 122.188 120.400 -1.513 0.000 2.280 59 K HA -0.166 4.551 4.320 0.661 0.000 0.202 59 K C 0.681 176.859 176.600 -0.704 0.000 1.047 59 K CA 1.173 56.627 56.287 -1.389 0.000 0.942 59 K CB -0.167 31.744 32.500 -0.982 0.000 0.739 59 K HN 0.413 nan 8.250 nan 0.000 0.457 60 H N 1.289 120.116 119.070 -0.405 0.000 2.428 60 H HA -0.057 4.888 4.556 0.647 0.000 0.296 60 H C 0.811 176.030 175.328 -0.182 0.000 1.062 60 H CA 1.629 57.539 56.048 -0.229 0.000 1.350 60 H CB 0.138 29.788 29.762 -0.187 0.000 1.403 60 H HN 0.675 nan 8.280 nan 0.000 0.533 61 D N -2.454 117.879 120.400 -0.111 0.000 2.516 61 D HA 0.009 5.046 4.640 0.661 0.000 0.241 61 D C 0.082 176.328 176.300 -0.091 0.000 1.246 61 D CA -0.148 53.804 54.000 -0.079 0.000 0.808 61 D CB -0.484 40.285 40.800 -0.051 0.000 1.147 61 D HN 0.083 nan 8.370 nan 0.000 0.527 62 N N 0.670 119.286 118.700 -0.140 0.000 2.747 62 N HA -0.175 4.962 4.740 0.661 0.000 0.249 62 N C -0.658 174.900 175.510 0.081 0.000 1.107 62 N CA 1.284 54.351 53.050 0.028 0.000 0.707 62 N CB -1.812 36.714 38.487 0.064 0.000 1.054 62 N HN 0.612 nan 8.380 nan 0.000 0.555 63 T N -3.036 111.523 114.554 0.008 0.000 2.849 63 T HA 0.646 5.393 4.350 0.661 0.000 0.284 63 T C 1.333 176.145 174.700 0.186 0.000 1.004 63 T CA 0.271 62.429 62.100 0.097 0.000 1.021 63 T CB 1.483 70.374 68.868 0.039 0.000 1.013 63 T HN 1.132 nan 8.240 nan 0.000 0.527 64 G N 0.213 109.149 108.800 0.227 0.000 2.601 64 G HA2 0.331 4.688 3.960 0.661 0.000 0.252 64 G HA3 0.331 4.688 3.960 0.661 0.000 0.252 64 G C 0.382 175.510 174.900 0.379 0.000 1.294 64 G CA 0.070 45.326 45.100 0.260 0.000 0.912 64 G HN 2.793 nan 8.290 nan 0.000 0.574 65 G N -2.919 106.095 108.800 0.355 0.000 2.730 65 G HA2 0.318 4.675 3.960 0.661 0.000 0.686 65 G HA3 0.318 4.675 3.960 0.661 0.000 0.686 65 G C 1.154 176.183 174.900 0.214 0.000 1.343 65 G CA 1.072 46.345 45.100 0.288 0.000 0.826 65 G HN 2.473 nan 8.290 nan 0.000 0.582 66 S N -0.825 114.964 115.700 0.148 0.000 2.447 66 S HA -0.130 4.737 4.470 0.661 0.000 0.233 66 S C 1.906 176.601 174.600 0.158 0.000 1.006 66 S CA 1.909 60.206 58.200 0.163 0.000 0.957 66 S CB -0.318 62.954 63.200 0.120 0.000 0.773 66 S HN 1.395 nan 8.310 nan 0.000 0.507 67 Y N 2.792 123.088 120.300 -0.006 0.000 2.114 67 Y HA -0.030 4.914 4.550 0.657 0.000 0.282 67 Y C 2.370 178.222 175.900 -0.080 0.000 1.165 67 Y CA 1.634 59.677 58.100 -0.094 0.000 1.148 67 Y CB -0.890 37.438 38.460 -0.219 0.000 0.972 67 Y HN 0.360 nan 8.280 nan 0.000 0.504 68 G N -1.568 107.285 108.800 0.088 0.000 2.880 68 G HA2 0.205 4.562 3.960 0.661 0.000 0.209 68 G HA3 0.205 4.562 3.960 0.661 0.000 0.209 68 G C 1.200 176.164 174.900 0.107 0.000 1.157 68 G CA 0.289 45.424 45.100 0.059 0.000 0.779 68 G HN 0.905 nan 8.290 nan 0.000 0.539 69 G N 0.362 109.257 108.800 0.158 0.000 2.221 69 G HA2 -0.302 4.055 3.960 0.661 0.000 0.265 69 G HA3 -0.302 4.055 3.960 0.661 0.000 0.265 69 G C 1.121 176.231 174.900 0.349 0.000 1.041 69 G CA 1.364 46.612 45.100 0.248 0.000 0.807 69 G HN 1.087 nan 8.290 nan 0.000 0.502 70 T N -3.343 111.427 114.554 0.359 0.000 3.118 70 T HA -0.015 4.732 4.350 0.661 0.000 0.260 70 T C 1.772 176.679 174.700 0.344 0.000 1.139 70 T CA 1.296 63.639 62.100 0.405 0.000 1.085 70 T CB -0.106 69.004 68.868 0.402 0.000 0.934 70 T HN 0.684 nan 8.240 nan 0.000 0.518 71 Y N 3.450 123.886 120.300 0.226 0.000 2.384 71 Y HA -0.154 4.789 4.550 0.654 0.000 0.289 71 Y C 2.427 178.352 175.900 0.042 0.000 1.152 71 Y CA 1.250 59.414 58.100 0.107 0.000 1.258 71 Y CB -0.308 38.105 38.460 -0.079 0.000 0.979 71 Y HN 0.292 nan 8.280 nan 0.000 0.549 72 R N -1.013 119.480 120.500 -0.011 0.000 2.285 72 R HA -0.057 4.680 4.340 0.661 0.000 0.213 72 R C -0.554 175.406 176.300 -0.568 0.000 1.068 72 R CA 0.372 56.273 56.100 -0.332 0.000 1.004 72 R CB -0.731 29.461 30.300 -0.181 0.000 0.873 72 R HN 0.192 nan 8.270 nan 0.000 0.467 73 F N 2.244 122.121 119.950 -0.121 0.000 2.397 73 F HA 0.281 5.202 4.527 0.656 0.000 0.331 73 F C 1.398 177.120 175.800 -0.130 0.000 1.090 73 F CA -1.455 56.477 58.000 -0.114 0.000 1.065 73 F CB 1.753 40.738 39.000 -0.026 0.000 1.184 73 F HN -0.158 nan 8.300 nan 0.000 0.499 74 K N 0.981 121.436 120.400 0.092 0.000 2.147 74 K HA -0.184 4.533 4.320 0.661 0.000 0.205 74 K C 1.697 178.344 176.600 0.078 0.000 1.049 74 K CA 1.592 57.902 56.287 0.039 0.000 0.936 74 K CB -0.121 32.392 32.500 0.021 0.000 0.722 74 K HN 0.581 nan 8.250 nan 0.000 0.446 75 K N 1.560 122.010 120.400 0.083 0.000 2.063 75 K HA -0.232 4.485 4.320 0.661 0.000 0.208 75 K C 2.190 178.832 176.600 0.070 0.000 1.048 75 K CA 1.906 58.231 56.287 0.064 0.000 0.928 75 K CB 0.041 32.572 32.500 0.052 0.000 0.713 75 K HN 0.380 nan 8.250 nan 0.000 0.442 76 E N -0.685 119.569 120.200 0.090 0.000 2.086 76 E HA -0.130 4.617 4.350 0.661 0.000 0.190 76 E C 1.816 178.434 176.600 0.031 0.000 0.975 76 E CA 0.397 56.853 56.400 0.093 0.000 0.813 76 E CB -0.165 29.630 29.700 0.157 0.000 0.768 76 E HN 0.306 nan 8.360 nan 0.000 0.457 77 F N 1.987 121.740 119.950 -0.328 0.000 2.154 77 F HA -0.168 4.756 4.527 0.662 0.000 0.301 77 F C 1.386 177.068 175.800 -0.196 0.000 1.087 77 F CA 1.844 59.515 58.000 -0.548 0.000 1.274 77 F CB -0.078 38.545 39.000 -0.629 0.000 1.009 77 F HN 0.050 nan 8.300 nan 0.000 0.485 78 N N -0.595 118.104 118.700 -0.001 0.000 2.280 78 N HA -0.050 5.087 4.740 0.661 0.000 0.192 78 N C -0.343 175.161 175.510 -0.010 0.000 1.109 78 N CA -0.126 52.913 53.050 -0.018 0.000 0.855 78 N CB -0.094 38.418 38.487 0.042 0.000 0.974 78 N HN 0.088 nan 8.380 nan 0.000 0.482 79 D N 1.642 122.047 120.400 0.007 0.000 2.531 79 D HA -0.026 5.011 4.640 0.661 0.000 0.239 79 D C -1.513 174.797 176.300 0.017 0.000 1.144 79 D CA -1.576 52.438 54.000 0.022 0.000 0.869 79 D CB 1.059 41.882 40.800 0.039 0.000 1.160 79 D HN 0.055 nan 8.370 nan 0.000 0.484 80 P HA -0.116 nan 4.420 nan 0.000 0.217 80 P C 1.151 178.479 177.300 0.046 0.000 1.148 80 P CA 0.955 64.070 63.100 0.024 0.000 0.828 80 P CB 0.219 31.934 31.700 0.024 0.000 0.783 81 S N -1.047 114.682 115.700 0.048 0.000 2.474 81 S HA -0.064 4.803 4.470 0.661 0.000 0.235 81 S C 1.349 176.050 174.600 0.167 0.000 0.997 81 S CA 0.921 59.166 58.200 0.074 0.000 0.949 81 S CB -0.672 62.514 63.200 -0.024 0.000 0.766 81 S HN 0.229 nan 8.310 nan 0.000 0.517 82 N N 1.181 119.958 118.700 0.128 0.000 2.230 82 N HA 0.295 5.431 4.740 0.661 0.000 0.202 82 N C -0.039 175.495 175.510 0.041 0.000 1.119 82 N CA -0.040 53.107 53.050 0.161 0.000 0.851 82 N CB 0.250 38.844 38.487 0.178 0.000 0.990 82 N HN 0.279 nan 8.380 nan 0.000 0.497 83 A N -0.047 122.790 122.820 0.028 0.000 2.545 83 A HA 0.453 5.170 4.320 0.661 0.000 0.253 83 A C 1.463 179.036 177.584 -0.019 0.000 1.074 83 A CA 0.896 52.924 52.037 -0.016 0.000 0.760 83 A CB -0.347 18.657 19.000 0.007 0.000 1.005 83 A HN 0.437 nan 8.150 nan 0.000 0.506 84 G N 1.275 110.042 108.800 -0.055 0.000 2.284 84 G HA2 -0.248 4.109 3.960 0.661 0.000 0.216 84 G HA3 -0.248 4.109 3.960 0.661 0.000 0.216 84 G C 0.873 175.754 174.900 -0.032 0.000 1.009 84 G CA 0.274 45.342 45.100 -0.054 0.000 0.625 84 G HN 0.759 nan 8.290 nan 0.000 0.501 85 L N 0.953 122.147 121.223 -0.049 0.000 2.376 85 L HA -0.004 4.733 4.340 0.661 0.000 0.219 85 L C 2.868 179.766 176.870 0.047 0.000 1.133 85 L CA 1.567 56.381 54.840 -0.043 0.000 0.816 85 L CB -0.349 41.635 42.059 -0.126 0.000 0.933 85 L HN 0.316 nan 8.230 nan 0.000 0.449 86 Q N -0.006 119.778 119.800 -0.026 0.000 2.197 86 Q HA -0.199 4.537 4.340 0.661 0.000 0.207 86 Q C 1.931 178.076 176.000 0.242 0.000 0.984 86 Q CA 1.403 57.250 55.803 0.073 0.000 0.869 86 Q CB -0.310 28.376 28.738 -0.086 0.000 0.906 86 Q HN 0.474 nan 8.270 nan 0.000 0.426 87 N N -0.266 118.532 118.700 0.162 0.000 2.166 87 N HA -0.099 5.038 4.740 0.661 0.000 0.186 87 N C 1.793 177.414 175.510 0.186 0.000 1.019 87 N CA 1.454 54.617 53.050 0.189 0.000 0.856 87 N CB -0.476 38.115 38.487 0.174 0.000 0.993 87 N HN 0.422 nan 8.380 nan 0.000 0.426 88 G N 0.252 109.133 108.800 0.136 0.000 2.402 88 G HA2 -0.223 4.134 3.960 0.661 0.000 0.216 88 G HA3 -0.223 4.134 3.960 0.661 0.000 0.216 88 G C 1.393 176.400 174.900 0.178 0.000 1.162 88 G CA 0.090 45.242 45.100 0.087 0.000 0.777 88 G HN 0.259 nan 8.290 nan 0.000 0.539 89 F N 1.864 121.899 119.950 0.141 0.000 2.134 89 F HA -0.065 4.859 4.527 0.662 0.000 0.299 89 F C 2.902 178.829 175.800 0.211 0.000 1.097 89 F CA 1.969 60.122 58.000 0.255 0.000 1.264 89 F CB -0.053 39.248 39.000 0.502 0.000 1.001 89 F HN 0.045 nan 8.300 nan 0.000 0.479 90 K N -0.065 120.521 120.400 0.311 0.000 2.057 90 K HA -0.185 4.532 4.320 0.661 0.000 0.206 90 K C 1.871 178.448 176.600 -0.037 0.000 1.050 90 K CA 1.360 57.734 56.287 0.145 0.000 0.935 90 K CB -1.423 31.193 32.500 0.193 0.000 0.715 90 K HN 0.531 nan 8.250 nan 0.000 0.439 91 F N 1.308 121.108 119.950 -0.251 0.000 2.091 91 F HA -0.166 4.758 4.527 0.662 0.000 0.299 91 F C 1.751 177.359 175.800 -0.320 0.000 1.103 91 F CA 1.722 59.442 58.000 -0.466 0.000 1.228 91 F CB -0.180 38.371 39.000 -0.748 0.000 0.984 91 F HN -0.009 nan 8.300 nan 0.000 0.477 92 L N -0.224 120.956 121.223 -0.073 0.000 2.478 92 L HA -0.064 4.673 4.340 0.661 0.000 0.223 92 L C 2.161 178.880 176.870 -0.251 0.000 1.140 92 L CA 0.502 55.257 54.840 -0.142 0.000 0.842 92 L CB -0.651 41.391 42.059 -0.027 0.000 0.953 92 L HN 0.198 nan 8.230 nan 0.000 0.452 93 E N 0.853 120.877 120.200 -0.293 0.000 2.038 93 E HA -0.213 4.534 4.350 0.661 0.000 0.195 93 E C -0.589 175.903 176.600 -0.180 0.000 1.000 93 E CA 1.542 57.794 56.400 -0.247 0.000 0.803 93 E CB -0.814 28.771 29.700 -0.191 0.000 0.750 93 E HN 0.451 nan 8.360 nan 0.000 0.448 94 P HA -0.102 nan 4.420 nan 0.000 0.221 94 P C 1.382 178.578 177.300 -0.174 0.000 1.150 94 P CA 0.949 63.932 63.100 -0.195 0.000 0.800 94 P CB -0.036 31.525 31.700 -0.232 0.000 0.787 95 I N -0.137 120.321 120.570 -0.187 0.000 2.179 95 I HA -0.218 4.349 4.170 0.661 0.000 0.242 95 I C 2.576 178.696 176.117 0.006 0.000 1.088 95 I CA 1.629 62.881 61.300 -0.079 0.000 1.357 95 I CB -1.991 35.920 38.000 -0.148 0.000 1.051 95 I HN 0.127 nan 8.210 nan 0.000 0.409 96 H N 1.136 120.102 119.070 -0.174 0.000 2.423 96 H HA -0.141 4.811 4.556 0.661 0.000 0.297 96 H C 2.292 177.506 175.328 -0.189 0.000 1.075 96 H CA 1.651 57.582 56.048 -0.195 0.000 1.342 96 H CB 0.405 30.035 29.762 -0.221 0.000 1.395 96 H HN 0.341 nan 8.280 nan 0.000 0.530 97 K N 1.102 121.460 120.400 -0.070 0.000 2.097 97 K HA -0.143 4.574 4.320 0.661 0.000 0.205 97 K C 1.831 178.317 176.600 -0.190 0.000 1.050 97 K CA 1.569 57.772 56.287 -0.140 0.000 0.938 97 K CB -0.442 31.976 32.500 -0.137 0.000 0.718 97 K HN 0.581 nan 8.250 nan 0.000 0.442 98 E N -1.550 118.494 120.200 -0.260 0.000 2.112 98 E HA 0.008 4.755 4.350 0.661 0.000 0.190 98 E C -0.425 175.736 176.600 -0.732 0.000 0.979 98 E CA 0.522 56.607 56.400 -0.525 0.000 0.814 98 E CB 0.097 29.380 29.700 -0.695 0.000 0.762 98 E HN 0.576 nan 8.360 nan 0.000 0.460 99 F N 0.743 120.563 119.950 -0.217 0.000 2.471 99 F HA 0.310 5.234 4.527 0.662 0.000 0.318 99 F C -1.925 173.538 175.800 -0.562 0.000 1.308 99 F CA -2.147 55.571 58.000 -0.471 0.000 1.162 99 F CB 1.558 40.133 39.000 -0.707 0.000 1.383 99 F HN 0.005 nan 8.300 nan 0.000 0.552 100 P HA -0.130 nan 4.420 nan 0.000 0.230 100 P C 1.376 178.657 177.300 -0.032 0.000 1.158 100 P CA 1.031 64.070 63.100 -0.102 0.000 0.769 100 P CB -0.080 31.575 31.700 -0.076 0.000 0.807 101 W N -0.452 120.909 121.300 0.102 0.000 2.678 101 W HA 0.195 5.252 4.660 0.662 0.000 0.256 101 W C 0.696 177.282 176.519 0.113 0.000 1.280 101 W CA -0.486 56.906 57.345 0.079 0.000 1.345 101 W CB -1.206 28.280 29.460 0.043 0.000 1.118 101 W HN -0.154 nan 8.180 nan 0.000 0.629 102 I N 3.868 124.216 120.570 -0.370 0.000 2.575 102 I HA 0.030 4.597 4.170 0.661 0.000 0.285 102 I C 1.155 177.275 176.117 0.006 0.000 1.085 102 I CA -0.106 61.069 61.300 -0.209 0.000 1.403 102 I CB 1.117 38.742 38.000 -0.625 0.000 1.409 102 I HN -0.111 nan 8.210 nan 0.000 0.557 103 S N 4.315 120.054 115.700 0.064 0.000 2.584 103 S HA 0.107 4.974 4.470 0.661 0.000 0.270 103 S C 1.002 175.490 174.600 -0.187 0.000 1.346 103 S CA -0.355 57.840 58.200 -0.008 0.000 1.018 103 S CB 1.534 64.716 63.200 -0.031 0.000 0.899 103 S HN 0.733 nan 8.310 nan 0.000 0.542 104 S N 1.940 117.511 115.700 -0.215 0.000 2.368 104 S HA 0.004 4.871 4.470 0.661 0.000 0.225 104 S C 2.112 176.217 174.600 -0.825 0.000 1.030 104 S CA 1.255 59.105 58.200 -0.585 0.000 0.999 104 S CB -1.131 61.877 63.200 -0.320 0.000 0.844 104 S HN 0.951 nan 8.310 nan 0.000 0.459 105 G N 1.501 110.113 108.800 -0.313 0.000 2.408 105 G HA2 -0.196 4.161 3.960 0.661 0.000 0.217 105 G HA3 -0.196 4.161 3.960 0.661 0.000 0.217 105 G C 1.019 175.915 174.900 -0.006 0.000 1.150 105 G CA 0.907 45.955 45.100 -0.087 0.000 0.776 105 G HN 0.368 nan 8.290 nan 0.000 0.542 106 D N -0.013 120.396 120.400 0.014 0.000 2.117 106 D HA -0.085 4.952 4.640 0.661 0.000 0.197 106 D C 2.349 178.737 176.300 0.146 0.000 0.987 106 D CA 0.472 54.653 54.000 0.301 0.000 0.829 106 D CB -0.241 40.801 40.800 0.403 0.000 0.961 106 D HN 0.243 nan 8.370 nan 0.000 0.460 107 L N -0.079 121.020 121.223 -0.205 0.000 2.027 107 L HA -0.100 4.637 4.340 0.661 0.000 0.206 107 L C 1.881 178.674 176.870 -0.129 0.000 1.074 107 L CA 1.478 56.120 54.840 -0.331 0.000 0.745 107 L CB -0.626 41.034 42.059 -0.664 0.000 0.898 107 L HN -0.121 nan 8.230 nan 0.000 0.433 108 F N -0.030 119.908 119.950 -0.019 0.000 2.134 108 F HA -0.154 4.772 4.527 0.664 0.000 0.299 108 F C 2.897 178.722 175.800 0.042 0.000 1.097 108 F CA 1.158 59.166 58.000 0.014 0.000 1.264 108 F CB -1.827 37.204 39.000 0.052 0.000 1.001 108 F HN 0.328 nan 8.300 nan 0.000 0.479 109 S N 0.178 116.045 115.700 0.279 0.000 2.387 109 S HA -0.124 4.743 4.470 0.661 0.000 0.226 109 S C 1.983 176.679 174.600 0.159 0.000 1.026 109 S CA 0.817 59.180 58.200 0.271 0.000 0.972 109 S CB -1.014 62.414 63.200 0.380 0.000 0.814 109 S HN 0.263 nan 8.310 nan 0.000 0.477 110 L N 2.853 124.047 121.223 -0.048 0.000 2.131 110 L HA 0.211 4.948 4.340 0.661 0.000 0.210 110 L C 2.356 179.077 176.870 -0.249 0.000 1.092 110 L CA 1.690 56.228 54.840 -0.504 0.000 0.759 110 L CB -1.397 40.163 42.059 -0.832 0.000 0.903 110 L HN 0.391 nan 8.230 nan 0.000 0.435 111 G N -0.990 107.745 108.800 -0.108 0.000 2.418 111 G HA2 -0.223 4.134 3.960 0.661 0.000 0.217 111 G HA3 -0.223 4.134 3.960 0.661 0.000 0.217 111 G C 1.514 176.406 174.900 -0.013 0.000 1.158 111 G CA 0.590 45.649 45.100 -0.069 0.000 0.771 111 G HN 0.573 nan 8.290 nan 0.000 0.545 112 G N 0.324 109.188 108.800 0.106 0.000 2.402 112 G HA2 -0.124 4.233 3.960 0.661 0.000 0.216 112 G HA3 -0.124 4.233 3.960 0.661 0.000 0.216 112 G C 1.781 176.851 174.900 0.283 0.000 1.162 112 G CA 1.153 46.408 45.100 0.259 0.000 0.777 112 G HN 0.312 nan 8.290 nan 0.000 0.539 113 V N 1.080 121.146 119.914 0.252 0.000 2.343 113 V HA -0.190 4.327 4.120 0.661 0.000 0.247 113 V C 3.183 179.360 176.094 0.139 0.000 1.051 113 V CA 2.385 64.837 62.300 0.253 0.000 1.036 113 V CB -0.912 31.042 31.823 0.219 0.000 0.654 113 V HN 0.396 nan 8.190 nan 0.000 0.451 114 T N 0.380 114.925 114.554 -0.015 0.000 2.708 114 T HA -0.169 4.578 4.350 0.661 0.000 0.266 114 T C 2.068 176.662 174.700 -0.178 0.000 1.037 114 T CA 1.638 63.584 62.100 -0.256 0.000 1.146 114 T CB -0.460 68.037 68.868 -0.618 0.000 0.865 114 T HN 0.573 nan 8.240 nan 0.000 0.435 115 A N 1.069 123.818 122.820 -0.117 0.000 1.877 115 A HA -0.064 4.653 4.320 0.661 0.000 0.216 115 A C 2.611 180.152 177.584 -0.071 0.000 1.186 115 A CA 1.492 53.475 52.037 -0.090 0.000 0.620 115 A CB -1.124 17.836 19.000 -0.067 0.000 0.822 115 A HN 0.341 nan 8.150 nan 0.000 0.443 116 V N 0.147 120.003 119.914 -0.096 0.000 2.287 116 V HA -0.342 4.175 4.120 0.661 0.000 0.248 116 V C 2.685 178.638 176.094 -0.235 0.000 1.053 116 V CA 2.363 64.497 62.300 -0.276 0.000 1.027 116 V CB -0.941 30.605 31.823 -0.462 0.000 0.646 116 V HN 0.647 nan 8.190 nan 0.000 0.447 117 Q N -0.800 118.952 119.800 -0.080 0.000 2.119 117 Q HA -0.169 4.568 4.340 0.661 0.000 0.201 117 Q C 2.290 178.317 176.000 0.046 0.000 0.972 117 Q CA 1.160 56.968 55.803 0.008 0.000 0.847 117 Q CB -0.160 28.694 28.738 0.194 0.000 0.903 117 Q HN 0.604 nan 8.270 nan 0.000 0.433 118 E N 0.437 120.656 120.200 0.032 0.000 2.208 118 E HA -0.052 4.695 4.350 0.661 0.000 0.193 118 E C 1.459 178.082 176.600 0.038 0.000 0.988 118 E CA 0.717 57.138 56.400 0.035 0.000 0.828 118 E CB 0.023 29.706 29.700 -0.027 0.000 0.763 118 E HN 0.432 nan 8.360 nan 0.000 0.478 119 M N 0.229 119.844 119.600 0.025 0.000 2.639 119 M HA -0.003 4.874 4.480 0.661 0.000 0.220 119 M C -0.264 176.097 176.300 0.103 0.000 1.155 119 M CA 0.443 55.782 55.300 0.065 0.000 1.003 119 M CB -0.075 32.572 32.600 0.079 0.000 1.725 119 M HN -0.024 nan 8.290 nan 0.000 0.489 120 Q N -1.480 118.369 119.800 0.082 0.000 2.493 120 Q HA -0.125 4.612 4.340 0.661 0.000 0.260 120 Q C 0.433 176.527 176.000 0.157 0.000 0.905 120 Q CA 0.234 56.116 55.803 0.132 0.000 1.140 120 Q CB -2.306 26.531 28.738 0.164 0.000 1.435 120 Q HN 0.733 nan 8.270 nan 0.000 0.581 121 G N 1.088 109.832 108.800 -0.093 0.000 2.535 121 G HA2 0.541 4.898 3.960 0.661 0.000 0.282 121 G HA3 0.541 4.898 3.960 0.661 0.000 0.282 121 G C -2.229 172.300 174.900 -0.618 0.000 1.350 121 G CA -0.804 43.923 45.100 -0.622 0.000 1.039 121 G HN 0.029 nan 8.290 nan 0.000 0.509 122 P HA 0.172 nan 4.420 nan 0.000 0.272 122 P C -0.582 176.583 177.300 -0.224 0.000 1.230 122 P CA -0.449 62.381 63.100 -0.450 0.000 0.788 122 P CB 0.726 32.133 31.700 -0.488 0.000 0.949 123 K N 1.970 122.334 120.400 -0.059 0.000 2.448 123 K HA 0.177 4.894 4.320 0.661 0.000 0.278 123 K C 0.230 176.829 176.600 -0.002 0.000 1.009 123 K CA 0.190 56.473 56.287 -0.006 0.000 0.995 123 K CB -0.033 32.477 32.500 0.017 0.000 0.917 123 K HN 0.412 nan 8.250 nan 0.000 0.481 124 I N 5.408 126.014 120.570 0.060 0.000 2.390 124 I HA 0.225 4.792 4.170 0.661 0.000 0.283 124 I C -2.290 173.904 176.117 0.129 0.000 1.016 124 I CA -2.849 58.514 61.300 0.105 0.000 1.151 124 I CB 1.039 39.169 38.000 0.216 0.000 1.293 124 I HN 0.134 nan 8.210 nan 0.000 0.458 125 P HA 0.031 nan 4.420 nan 0.000 0.268 125 P C -1.025 176.334 177.300 0.099 0.000 1.205 125 P CA 0.225 63.338 63.100 0.022 0.000 0.771 125 P CB 0.524 32.182 31.700 -0.070 0.000 0.858 126 W N 4.245 125.476 121.300 -0.115 0.000 2.998 126 W HA 0.450 5.505 4.660 0.657 0.000 0.335 126 W C -1.037 175.362 176.519 -0.200 0.000 1.110 126 W CA -0.624 56.686 57.345 -0.059 0.000 1.230 126 W CB 1.684 31.255 29.460 0.184 0.000 1.405 126 W HN 0.216 nan 8.180 nan 0.000 0.493 127 R N 4.586 124.443 120.500 -1.071 0.000 2.514 127 R HA 0.591 5.327 4.340 0.661 0.000 0.301 127 R C -0.026 175.330 176.300 -1.573 0.000 0.962 127 R CA -0.744 54.666 56.100 -1.151 0.000 0.882 127 R CB 1.204 30.909 30.300 -0.991 0.000 1.143 127 R HN 0.664 nan 8.270 nan 0.000 0.452 128 C N -0.589 117.999 119.300 -1.187 0.000 2.396 128 C HA 0.885 5.742 4.460 0.661 0.000 0.359 128 C C 1.370 176.207 174.990 -0.255 0.000 1.307 128 C CA 0.522 59.047 59.018 -0.821 0.000 2.392 128 C CB 0.472 27.866 27.740 -0.577 0.000 2.245 128 C HN 1.051 nan 8.230 nan 0.000 0.615 129 G N 0.372 109.131 108.800 -0.068 0.000 2.205 129 G HA2 -0.115 4.242 3.960 0.661 0.000 0.180 129 G HA3 -0.115 4.242 3.960 0.661 0.000 0.180 129 G C 0.018 174.862 174.900 -0.093 0.000 1.004 129 G CA -0.260 44.842 45.100 0.003 0.000 0.670 129 G HN 0.969 nan 8.290 nan 0.000 0.496 130 R N -0.057 120.335 120.500 -0.180 0.000 2.623 130 R HA 0.434 5.170 4.340 0.661 0.000 0.271 130 R C -0.093 175.866 176.300 -0.568 0.000 1.043 130 R CA 0.306 56.111 56.100 -0.491 0.000 1.083 130 R CB 1.015 31.142 30.300 -0.288 0.000 0.974 130 R HN 0.104 nan 8.270 nan 0.000 0.436 131 V N 2.947 122.203 119.914 -1.097 0.000 2.540 131 V HA 0.097 4.613 4.120 0.661 0.000 0.302 131 V C -0.517 175.344 176.094 -0.389 0.000 1.035 131 V CA -1.039 60.942 62.300 -0.532 0.000 0.873 131 V CB 1.917 33.570 31.823 -0.284 0.000 0.992 131 V HN 0.678 nan 8.190 nan 0.000 0.428 132 D N 3.179 123.492 120.400 -0.146 0.000 2.488 132 D HA 0.315 5.352 4.640 0.661 0.000 0.238 132 D C 0.553 176.882 176.300 0.048 0.000 1.138 132 D CA 0.497 54.480 54.000 -0.029 0.000 0.873 132 D CB 1.076 41.889 40.800 0.022 0.000 1.183 132 D HN 0.796 nan 8.370 nan 0.000 0.458 133 T N -0.919 113.711 114.554 0.126 0.000 2.942 133 T HA 0.701 5.448 4.350 0.661 0.000 0.289 133 T C -2.695 172.151 174.700 0.242 0.000 1.044 133 T CA -2.114 60.087 62.100 0.168 0.000 1.023 133 T CB 1.922 70.886 68.868 0.161 0.000 1.123 133 T HN -0.054 nan 8.240 nan 0.000 0.512 134 P HA 0.298 nan 4.420 nan 0.000 0.275 134 P C 0.778 177.934 177.300 -0.241 0.000 1.266 134 P CA -0.514 62.614 63.100 0.046 0.000 0.793 134 P CB 0.516 32.214 31.700 -0.003 0.000 1.074 135 E N 0.550 120.301 120.200 -0.747 0.000 2.160 135 E HA -0.245 4.502 4.350 0.661 0.000 0.195 135 E C 0.877 177.160 176.600 -0.529 0.000 0.991 135 E CA 1.431 57.021 56.400 -1.349 0.000 0.810 135 E CB -0.228 28.757 29.700 -1.192 0.000 0.742 135 E HN 0.474 nan 8.360 nan 0.000 0.466 136 D N -0.677 119.558 120.400 -0.274 0.000 2.363 136 D HA -0.108 4.928 4.640 0.661 0.000 0.226 136 D C 1.425 177.690 176.300 -0.058 0.000 1.020 136 D CA 1.162 55.082 54.000 -0.133 0.000 0.892 136 D CB -0.348 40.402 40.800 -0.084 0.000 0.900 136 D HN 0.199 nan 8.370 nan 0.000 0.531 137 T N -4.081 110.452 114.554 -0.035 0.000 3.086 137 T HA 0.074 4.821 4.350 0.661 0.000 0.250 137 T C 0.704 175.460 174.700 0.093 0.000 1.074 137 T CA -0.365 61.770 62.100 0.059 0.000 0.988 137 T CB -0.652 68.288 68.868 0.120 0.000 0.988 137 T HN -0.080 nan 8.240 nan 0.000 0.530 138 T N 5.807 120.395 114.554 0.057 0.000 2.853 138 T HA 0.286 5.033 4.350 0.661 0.000 0.298 138 T C -2.359 172.396 174.700 0.092 0.000 0.978 138 T CA -0.815 61.357 62.100 0.120 0.000 1.152 138 T CB 0.812 69.748 68.868 0.115 0.000 0.914 138 T HN 0.316 nan 8.240 nan 0.000 0.539 139 P HA 0.231 nan 4.420 nan 0.000 0.275 139 P C -0.409 176.930 177.300 0.065 0.000 1.228 139 P CA -0.572 62.578 63.100 0.083 0.000 0.786 139 P CB 0.693 32.451 31.700 0.096 0.000 0.927 140 D N 1.317 121.743 120.400 0.044 0.000 2.390 140 D HA 0.041 5.078 4.640 0.661 0.000 0.236 140 D C 0.594 176.917 176.300 0.038 0.000 1.189 140 D CA 0.404 54.425 54.000 0.035 0.000 0.887 140 D CB 0.031 40.845 40.800 0.024 0.000 1.198 140 D HN 0.349 nan 8.370 nan 0.000 0.444 141 N N -0.336 118.384 118.700 0.035 0.000 2.344 141 N HA 0.265 5.402 4.740 0.661 0.000 0.236 141 N C 1.047 176.575 175.510 0.031 0.000 1.279 141 N CA 0.443 53.511 53.050 0.031 0.000 0.882 141 N CB 0.460 38.964 38.487 0.028 0.000 1.110 141 N HN 0.572 nan 8.380 nan 0.000 0.436 142 G N 0.128 108.947 108.800 0.031 0.000 2.168 142 G HA2 -0.230 4.126 3.960 0.661 0.000 0.197 142 G HA3 -0.230 4.126 3.960 0.661 0.000 0.197 142 G C 0.696 175.641 174.900 0.076 0.000 0.997 142 G CA -0.324 44.806 45.100 0.048 0.000 0.658 142 G HN 0.579 nan 8.290 nan 0.000 0.513 143 R N -0.617 119.920 120.500 0.061 0.000 2.290 143 R HA 0.404 5.141 4.340 0.661 0.000 0.197 143 R C 0.993 177.404 176.300 0.185 0.000 0.913 143 R CA 0.021 56.179 56.100 0.096 0.000 1.040 143 R CB 0.254 30.577 30.300 0.038 0.000 0.992 143 R HN 0.389 nan 8.270 nan 0.000 0.500 144 L N 2.326 123.579 121.223 0.050 0.000 2.379 144 L HA 0.356 5.093 4.340 0.661 0.000 0.269 144 L C -1.983 174.831 176.870 -0.093 0.000 1.084 144 L CA -2.232 52.568 54.840 -0.067 0.000 0.802 144 L CB 0.669 42.472 42.059 -0.426 0.000 1.175 144 L HN -0.138 nan 8.230 nan 0.000 0.448 145 P HA 0.161 nan 4.420 nan 0.000 0.281 145 P C -1.444 175.812 177.300 -0.075 0.000 1.249 145 P CA -0.584 62.193 63.100 -0.539 0.000 0.810 145 P CB 0.894 31.948 31.700 -1.076 0.000 1.008 146 D N 0.735 121.157 120.400 0.037 0.000 2.304 146 D HA 0.266 5.303 4.640 0.661 0.000 0.247 146 D C 0.929 177.225 176.300 -0.006 0.000 1.089 146 D CA -0.263 53.723 54.000 -0.024 0.000 0.910 146 D CB 1.063 41.748 40.800 -0.192 0.000 1.199 146 D HN 0.349 nan 8.370 nan 0.000 0.426 147 A N 1.336 124.175 122.820 0.033 0.000 2.267 147 A HA -0.033 4.684 4.320 0.661 0.000 0.213 147 A C 0.908 178.489 177.584 -0.005 0.000 1.192 147 A CA -0.002 52.032 52.037 -0.006 0.000 0.851 147 A CB 0.093 19.001 19.000 -0.153 0.000 0.881 147 A HN 0.493 nan 8.150 nan 0.000 0.494 148 D N -0.389 120.032 120.400 0.034 0.000 2.395 148 D HA 0.102 5.139 4.640 0.661 0.000 0.226 148 D C 0.221 176.519 176.300 -0.005 0.000 1.146 148 D CA 0.098 54.140 54.000 0.070 0.000 0.830 148 D CB 0.200 41.059 40.800 0.100 0.000 0.958 148 D HN 0.058 nan 8.370 nan 0.000 0.501 149 K N 0.531 120.900 120.400 -0.051 0.000 2.312 149 K HA 0.351 5.068 4.320 0.661 0.000 0.236 149 K C 0.127 176.797 176.600 0.118 0.000 1.079 149 K CA -0.557 55.687 56.287 -0.072 0.000 0.900 149 K CB 1.056 33.275 32.500 -0.468 0.000 1.297 149 K HN 0.129 nan 8.250 nan 0.000 0.498 150 D N -1.566 118.946 120.400 0.187 0.000 2.569 150 D HA 0.363 5.400 4.640 0.661 0.000 0.266 150 D C 0.724 177.206 176.300 0.302 0.000 1.164 150 D CA -0.602 53.536 54.000 0.230 0.000 1.071 150 D CB 0.300 41.215 40.800 0.191 0.000 1.183 150 D HN 0.320 nan 8.370 nan 0.000 0.613 151 A N -0.341 122.646 122.820 0.277 0.000 1.933 151 A HA 0.068 4.785 4.320 0.661 0.000 0.218 151 A C 2.053 179.827 177.584 0.317 0.000 1.175 151 A CA 2.105 54.354 52.037 0.353 0.000 0.628 151 A CB -1.555 17.621 19.000 0.293 0.000 0.814 151 A HN 0.663 nan 8.150 nan 0.000 0.444 152 G N -1.694 107.242 108.800 0.226 0.000 2.422 152 G HA2 -0.262 4.095 3.960 0.661 0.000 0.218 152 G HA3 -0.262 4.095 3.960 0.661 0.000 0.218 152 G C 1.522 176.565 174.900 0.238 0.000 1.146 152 G CA 1.207 46.418 45.100 0.185 0.000 0.769 152 G HN 0.624 nan 8.290 nan 0.000 0.547 153 Y N 1.223 121.629 120.300 0.176 0.000 2.097 153 Y HA -0.193 4.744 4.550 0.645 0.000 0.282 153 Y C 2.831 178.891 175.900 0.267 0.000 1.152 153 Y CA 2.005 60.219 58.100 0.189 0.000 1.136 153 Y CB -0.347 38.203 38.460 0.151 0.000 0.975 153 Y HN 0.035 nan 8.280 nan 0.000 0.498 154 V N 1.250 121.352 119.914 0.313 0.000 2.287 154 V HA -0.347 4.170 4.120 0.661 0.000 0.248 154 V C 2.544 178.894 176.094 0.426 0.000 1.053 154 V CA 2.401 64.909 62.300 0.346 0.000 1.027 154 V CB -0.842 31.237 31.823 0.427 0.000 0.646 154 V HN 0.420 nan 8.190 nan 0.000 0.447 155 R N -0.239 120.497 120.500 0.395 0.000 2.073 155 R HA -0.171 4.566 4.340 0.661 0.000 0.234 155 R C 2.364 178.805 176.300 0.236 0.000 1.134 155 R CA 2.196 58.504 56.100 0.347 0.000 0.952 155 R CB -0.530 29.887 30.300 0.196 0.000 0.850 155 R HN 0.521 nan 8.270 nan 0.000 0.433 156 T N 0.762 115.401 114.554 0.142 0.000 2.777 156 T HA -0.147 4.600 4.350 0.661 0.000 0.266 156 T C 1.299 176.012 174.700 0.022 0.000 1.040 156 T CA 1.398 63.540 62.100 0.070 0.000 1.141 156 T CB -0.387 68.510 68.868 0.047 0.000 0.868 156 T HN 0.283 nan 8.240 nan 0.000 0.444 157 F N 1.312 121.139 119.950 -0.205 0.000 2.065 157 F HA -0.155 4.318 4.527 -0.090 0.000 0.298 157 F C 1.645 177.352 175.800 -0.155 0.000 1.112 157 F CA 1.424 59.235 58.000 -0.316 0.000 1.212 157 F CB -0.521 38.123 39.000 -0.593 0.000 0.975 157 F HN 0.111 nan 8.300 nan 0.000 0.476 158 F N 0.738 120.748 119.950 0.099 0.000 2.604 158 F HA -0.067 4.931 4.527 0.784 0.000 0.298 158 F C 2.332 178.132 175.800 -0.001 0.000 1.131 158 F CA 0.917 58.962 58.000 0.075 0.000 1.457 158 F CB -0.739 38.386 39.000 0.209 0.000 1.095 158 F HN 0.098 nan 8.300 nan 0.000 0.574 159 Q N -0.312 119.563 119.800 0.126 0.000 2.234 159 Q HA -0.216 4.521 4.340 0.661 0.000 0.206 159 Q C 2.278 178.257 176.000 -0.035 0.000 0.980 159 Q CA 1.089 56.929 55.803 0.062 0.000 0.869 159 Q CB -0.241 28.528 28.738 0.051 0.000 0.912 159 Q HN 0.347 nan 8.270 nan 0.000 0.436 160 R N 0.508 120.920 120.500 -0.148 0.000 2.189 160 R HA -0.051 4.686 4.340 0.661 0.000 0.223 160 R C 1.241 177.398 176.300 -0.239 0.000 1.092 160 R CA 0.706 56.663 56.100 -0.237 0.000 0.989 160 R CB 0.137 30.241 30.300 -0.326 0.000 0.876 160 R HN 0.262 nan 8.270 nan 0.000 0.457 161 L N 0.562 121.766 121.223 -0.031 0.000 2.653 161 L HA 0.104 4.841 4.340 0.661 0.000 0.231 161 L C 0.163 177.282 176.870 0.415 0.000 1.153 161 L CA -0.218 54.807 54.840 0.309 0.000 0.933 161 L CB -0.078 42.206 42.059 0.375 0.000 1.175 161 L HN 0.215 nan 8.230 nan 0.000 0.473 162 N N 1.063 119.898 118.700 0.226 0.000 2.740 162 N HA -0.190 4.946 4.740 0.661 0.000 0.248 162 N C -0.505 175.117 175.510 0.188 0.000 1.062 162 N CA 0.757 53.926 53.050 0.198 0.000 0.704 162 N CB -0.400 38.248 38.487 0.270 0.000 0.968 162 N HN 0.106 nan 8.380 nan 0.000 0.547 163 M N 0.583 120.310 119.600 0.211 0.000 2.364 163 M HA 0.342 5.218 4.480 0.661 0.000 0.334 163 M C 0.708 177.092 176.300 0.140 0.000 1.107 163 M CA -0.710 54.691 55.300 0.168 0.000 0.988 163 M CB 1.465 34.181 32.600 0.192 0.000 1.673 163 M HN 0.333 nan 8.290 nan 0.000 0.441 164 N N 0.992 119.750 118.700 0.097 0.000 2.538 164 N HA 0.256 5.393 4.740 0.661 0.000 0.292 164 N C 0.114 175.693 175.510 0.115 0.000 1.262 164 N CA -0.381 52.729 53.050 0.099 0.000 0.976 164 N CB 0.395 38.927 38.487 0.075 0.000 1.161 164 N HN 0.355 nan 8.380 nan 0.000 0.598 165 D N -0.607 119.878 120.400 0.141 0.000 2.104 165 D HA -0.167 4.870 4.640 0.661 0.000 0.194 165 D C 1.716 178.131 176.300 0.191 0.000 0.994 165 D CA 1.337 55.485 54.000 0.246 0.000 0.830 165 D CB -0.169 40.739 40.800 0.180 0.000 0.959 165 D HN 0.647 nan 8.370 nan 0.000 0.452 166 R N 0.845 121.421 120.500 0.127 0.000 2.081 166 R HA -0.117 4.620 4.340 0.661 0.000 0.235 166 R C 1.905 178.298 176.300 0.154 0.000 1.131 166 R CA 1.291 57.473 56.100 0.136 0.000 0.960 166 R CB 0.040 30.407 30.300 0.111 0.000 0.856 166 R HN 0.185 nan 8.270 nan 0.000 0.436 167 E N -0.291 119.958 120.200 0.082 0.000 2.072 167 E HA -0.150 4.597 4.350 0.661 0.000 0.191 167 E C 2.005 178.551 176.600 -0.089 0.000 0.985 167 E CA 1.435 57.848 56.400 0.021 0.000 0.801 167 E CB 0.070 29.773 29.700 0.006 0.000 0.750 167 E HN 0.140 nan 8.360 nan 0.000 0.452 168 V N 0.822 120.633 119.914 -0.173 0.000 2.261 168 V HA -0.242 4.275 4.120 0.661 0.000 0.246 168 V C 2.304 178.225 176.094 -0.288 0.000 1.047 168 V CA 1.443 63.462 62.300 -0.469 0.000 1.015 168 V CB -0.334 31.237 31.823 -0.420 0.000 0.642 168 V HN 0.146 nan 8.190 nan 0.000 0.446 169 V N 0.194 120.064 119.914 -0.073 0.000 2.407 169 V HA -0.230 4.287 4.120 0.661 0.000 0.248 169 V C 2.656 178.965 176.094 0.358 0.000 1.055 169 V CA 1.865 64.225 62.300 0.101 0.000 1.049 169 V CB -1.135 30.788 31.823 0.167 0.000 0.662 169 V HN 0.555 nan 8.190 nan 0.000 0.455 170 A N -0.049 123.005 122.820 0.390 0.000 1.858 170 A HA -0.162 4.555 4.320 0.661 0.000 0.216 170 A C 2.224 180.057 177.584 0.416 0.000 1.190 170 A CA 1.810 54.092 52.037 0.408 0.000 0.617 170 A CB -0.598 18.545 19.000 0.239 0.000 0.827 170 A HN 0.479 nan 8.150 nan 0.000 0.443 171 L N -1.846 119.445 121.223 0.112 0.000 2.079 171 L HA -0.216 4.521 4.340 0.661 0.000 0.210 171 L C 2.720 179.547 176.870 -0.071 0.000 1.081 171 L CA 1.738 56.590 54.840 0.020 0.000 0.752 171 L CB -0.372 41.542 42.059 -0.241 0.000 0.896 171 L HN 0.408 nan 8.230 nan 0.000 0.433 172 M N -0.066 119.380 119.600 -0.257 0.000 2.460 172 M HA -0.060 4.817 4.480 0.661 0.000 0.263 172 M C 1.900 177.643 176.300 -0.928 0.000 1.071 172 M CA 1.160 56.086 55.300 -0.623 0.000 1.096 172 M CB -0.531 31.758 32.600 -0.518 0.000 1.408 172 M HN 0.168 nan 8.290 nan 0.000 0.463 173 G N -0.903 107.646 108.800 -0.419 0.000 2.498 173 G HA2 -0.103 4.254 3.960 0.661 0.000 0.219 173 G HA3 -0.103 4.254 3.960 0.661 0.000 0.219 173 G C 1.496 176.055 174.900 -0.568 0.000 1.119 173 G CA 0.733 45.466 45.100 -0.612 0.000 0.766 173 G HN 0.602 nan 8.290 nan 0.000 0.552 174 A N 0.027 122.621 122.820 -0.378 0.000 2.125 174 A HA -0.041 4.676 4.320 0.661 0.000 0.219 174 A C 1.807 179.231 177.584 -0.267 0.000 1.156 174 A CA 1.084 52.932 52.037 -0.315 0.000 0.671 174 A CB -0.698 18.273 19.000 -0.048 0.000 0.794 174 A HN 0.620 nan 8.150 nan 0.000 0.459 175 H N -0.959 117.745 119.070 -0.609 0.000 2.567 175 H HA 0.068 5.019 4.556 0.658 0.000 0.276 175 H C 2.241 177.375 175.328 -0.323 0.000 1.016 175 H CA 0.109 55.854 56.048 -0.505 0.000 1.186 175 H CB 0.145 29.471 29.762 -0.727 0.000 1.351 175 H HN 0.612 nan 8.280 nan 0.000 0.605 176 A N 1.012 123.674 122.820 -0.262 0.000 2.024 176 A HA -0.087 4.629 4.320 0.661 0.000 0.220 176 A C 1.129 178.619 177.584 -0.158 0.000 1.164 176 A CA 0.662 52.585 52.037 -0.190 0.000 0.643 176 A CB -0.322 18.495 19.000 -0.305 0.000 0.806 176 A HN 0.214 nan 8.150 nan 0.000 0.451 177 L N -1.292 119.842 121.223 -0.149 0.000 2.375 177 L HA 0.533 5.270 4.340 0.661 0.000 0.271 177 L C 1.382 178.219 176.870 -0.054 0.000 1.107 177 L CA 0.199 54.991 54.840 -0.081 0.000 0.806 177 L CB 0.456 42.493 42.059 -0.037 0.000 1.146 177 L HN 0.606 nan 8.230 nan 0.000 0.447 178 G N 2.367 111.147 108.800 -0.033 0.000 2.552 178 G HA2 -0.249 4.108 3.960 0.661 0.000 0.265 178 G HA3 -0.249 4.108 3.960 0.661 0.000 0.265 178 G C -0.646 174.207 174.900 -0.078 0.000 1.234 178 G CA 0.378 45.466 45.100 -0.019 0.000 0.944 178 G HN 0.999 nan 8.290 nan 0.000 0.568 179 K N -1.711 118.613 120.400 -0.127 0.000 2.607 179 K HA 0.657 5.374 4.320 0.661 0.000 0.287 179 K C -0.343 176.052 176.600 -0.343 0.000 0.996 179 K CA -0.221 55.918 56.287 -0.247 0.000 0.876 179 K CB 1.126 33.439 32.500 -0.312 0.000 1.496 179 K HN 1.341 nan 8.250 nan 0.000 0.415 180 T N -0.508 113.890 114.554 -0.261 0.000 2.897 180 T HA 0.352 5.099 4.350 0.661 0.000 0.294 180 T C -0.635 173.887 174.700 -0.296 0.000 1.004 180 T CA -0.326 61.680 62.100 -0.156 0.000 1.106 180 T CB 0.213 69.090 68.868 0.015 0.000 0.949 180 T HN 0.604 nan 8.240 nan 0.000 0.520 181 H N 1.906 121.004 119.070 0.046 0.000 2.589 181 H HA 0.411 5.362 4.556 0.659 0.000 0.335 181 H C 0.651 175.999 175.328 0.033 0.000 1.019 181 H CA -0.946 55.117 56.048 0.026 0.000 1.213 181 H CB 1.512 31.277 29.762 0.005 0.000 1.472 181 H HN 0.461 nan 8.280 nan 0.000 0.508 182 L N 2.967 124.256 121.223 0.109 0.000 2.081 182 L HA -0.200 4.537 4.340 0.661 0.000 0.212 182 L C 2.308 179.202 176.870 0.041 0.000 1.080 182 L CA 2.374 57.243 54.840 0.048 0.000 0.754 182 L CB -0.559 41.508 42.059 0.014 0.000 0.893 182 L HN 0.787 nan 8.230 nan 0.000 0.433 183 K N -1.322 119.113 120.400 0.057 0.000 2.288 183 K HA -0.045 4.671 4.320 0.661 0.000 0.201 183 K C 1.771 178.393 176.600 0.036 0.000 1.048 183 K CA 1.413 57.720 56.287 0.032 0.000 0.956 183 K CB -0.843 31.671 32.500 0.024 0.000 0.746 183 K HN 0.512 nan 8.250 nan 0.000 0.461 184 N N 0.005 118.747 118.700 0.069 0.000 2.278 184 N HA -0.067 5.070 4.740 0.661 0.000 0.181 184 N C 1.753 177.314 175.510 0.086 0.000 1.023 184 N CA 2.048 55.138 53.050 0.067 0.000 0.862 184 N CB 0.538 39.076 38.487 0.085 0.000 1.003 184 N HN 0.571 nan 8.380 nan 0.000 0.431 185 S N -2.477 113.293 115.700 0.117 0.000 2.687 185 S HA 0.367 5.234 4.470 0.661 0.000 0.247 185 S C 1.162 175.801 174.600 0.065 0.000 1.050 185 S CA 0.408 58.704 58.200 0.160 0.000 1.063 185 S CB 0.938 64.307 63.200 0.281 0.000 1.039 185 S HN 0.339 nan 8.310 nan 0.000 0.580 186 G N 0.540 109.314 108.800 -0.045 0.000 2.143 186 G HA2 -0.238 4.119 3.960 0.661 0.000 0.248 186 G HA3 -0.238 4.119 3.960 0.661 0.000 0.248 186 G C -0.324 174.261 174.900 -0.525 0.000 0.991 186 G CA 0.447 45.392 45.100 -0.259 0.000 0.689 186 G HN 0.577 nan 8.290 nan 0.000 0.522 187 Y N -0.753 119.558 120.300 0.018 0.000 2.499 187 Y HA 0.713 5.657 4.550 0.658 0.000 0.347 187 Y C 0.070 175.968 175.900 -0.004 0.000 0.987 187 Y CA -1.325 56.778 58.100 0.006 0.000 1.044 187 Y CB 2.244 40.709 38.460 0.009 0.000 1.245 187 Y HN 0.139 nan 8.280 nan 0.000 0.461 188 E N 0.954 121.238 120.200 0.139 0.000 2.275 188 E HA 0.712 5.459 4.350 0.661 0.000 0.270 188 E C -0.578 176.049 176.600 0.045 0.000 0.882 188 E CA -0.293 56.139 56.400 0.053 0.000 0.758 188 E CB 1.786 31.503 29.700 0.030 0.000 1.195 188 E HN 0.915 nan 8.360 nan 0.000 0.419 189 G N 3.778 112.570 108.800 -0.014 0.000 2.428 189 G HA2 0.074 4.430 3.960 0.661 0.000 0.681 189 G HA3 0.074 4.430 3.960 0.661 0.000 0.681 189 G C -3.032 171.860 174.900 -0.013 0.000 1.340 189 G CA -0.505 44.601 45.100 0.010 0.000 0.915 189 G HN 0.490 nan 8.290 nan 0.000 0.645 190 P HA 0.427 nan 4.420 nan 0.000 0.278 190 P C 0.860 178.202 177.300 0.070 0.000 1.266 190 P CA 0.446 63.550 63.100 0.007 0.000 0.807 190 P CB 1.483 33.199 31.700 0.026 0.000 1.094 191 G N -1.142 107.648 108.800 -0.017 0.000 2.986 191 G HA2 0.462 4.819 3.960 0.661 0.000 0.213 191 G HA3 0.462 4.819 3.960 0.661 0.000 0.213 191 G C 0.527 175.283 174.900 -0.239 0.000 1.156 191 G CA 0.283 45.392 45.100 0.015 0.000 0.763 191 G HN 0.866 nan 8.290 nan 0.000 0.547 192 G N -2.157 106.297 108.800 -0.577 0.000 2.342 192 G HA2 0.512 4.869 3.960 0.661 0.000 0.297 192 G HA3 0.512 4.869 3.960 0.661 0.000 0.297 192 G C 0.413 174.899 174.900 -0.691 0.000 1.313 192 G CA 0.103 44.480 45.100 -1.204 0.000 0.830 192 G HN 0.535 nan 8.290 nan 0.000 0.506 193 A N -0.873 121.667 122.820 -0.467 0.000 1.975 193 A HA 0.585 5.301 4.320 0.661 0.000 0.215 193 A C 1.747 179.290 177.584 -0.069 0.000 1.170 193 A CA 2.075 54.059 52.037 -0.090 0.000 0.656 193 A CB -0.286 18.739 19.000 0.042 0.000 0.821 193 A HN 2.032 nan 8.150 nan 0.000 0.449 194 A N 1.449 124.209 122.820 -0.100 0.000 3.095 194 A HA 0.417 5.133 4.320 0.661 0.000 0.301 194 A C 0.410 177.955 177.584 -0.066 0.000 1.432 194 A CA -0.205 51.799 52.037 -0.054 0.000 1.140 194 A CB -0.629 18.347 19.000 -0.039 0.000 1.174 194 A HN 0.516 nan 8.150 nan 0.000 0.546 195 N N 0.397 119.066 118.700 -0.052 0.000 2.204 195 N HA -0.027 5.110 4.740 0.661 0.000 0.219 195 N C -0.104 175.395 175.510 -0.019 0.000 1.151 195 N CA 0.090 53.106 53.050 -0.057 0.000 0.867 195 N CB 0.042 38.489 38.487 -0.067 0.000 1.043 195 N HN 0.489 nan 8.380 nan 0.000 0.516 196 N N -0.622 118.082 118.700 0.006 0.000 2.305 196 N HA 0.137 5.274 4.740 0.661 0.000 0.248 196 N C -1.284 174.256 175.510 0.050 0.000 1.290 196 N CA -0.479 52.590 53.050 0.032 0.000 0.873 196 N CB 0.394 38.908 38.487 0.046 0.000 1.261 196 N HN -0.090 nan 8.380 nan 0.000 0.504 197 V N 0.986 120.927 119.914 0.046 0.000 2.656 197 V HA 0.438 4.954 4.120 0.661 0.000 0.307 197 V C -1.012 175.141 176.094 0.098 0.000 1.051 197 V CA -0.998 61.353 62.300 0.086 0.000 0.893 197 V CB 1.853 33.724 31.823 0.080 0.000 0.999 197 V HN 0.174 nan 8.190 nan 0.000 0.426 198 F N 5.027 124.983 119.950 0.009 0.000 2.434 198 F HA 0.563 5.484 4.527 0.658 0.000 0.358 198 F C 0.697 176.604 175.800 0.178 0.000 1.136 198 F CA 0.395 58.384 58.000 -0.018 0.000 1.157 198 F CB 0.589 39.476 39.000 -0.188 0.000 1.167 198 F HN 0.734 nan 8.300 nan 0.000 0.539 199 T N 1.256 115.808 114.554 -0.003 0.000 2.696 199 T HA 0.248 4.995 4.350 0.661 0.000 0.291 199 T C 0.144 174.915 174.700 0.117 0.000 1.095 199 T CA -0.882 61.347 62.100 0.215 0.000 1.026 199 T CB 1.279 70.209 68.868 0.102 0.000 1.390 199 T HN 0.449 nan 8.240 nan 0.000 0.513 200 N N -0.329 118.463 118.700 0.153 0.000 2.375 200 N HA 0.037 5.174 4.740 0.661 0.000 0.220 200 N C 0.831 176.317 175.510 -0.040 0.000 1.170 200 N CA -0.028 53.005 53.050 -0.029 0.000 0.833 200 N CB -0.034 38.496 38.487 0.072 0.000 1.069 200 N HN 0.879 nan 8.380 nan 0.000 0.479 201 E N -0.023 120.127 120.200 -0.083 0.000 2.209 201 E HA -0.217 4.529 4.350 0.661 0.000 0.196 201 E C 1.117 177.647 176.600 -0.117 0.000 0.993 201 E CA 0.684 57.034 56.400 -0.083 0.000 0.819 201 E CB -0.225 29.415 29.700 -0.100 0.000 0.745 201 E HN 0.383 nan 8.360 nan 0.000 0.477 202 F N 0.301 120.001 119.950 -0.417 0.000 2.126 202 F HA -0.252 4.674 4.527 0.665 0.000 0.299 202 F C 1.377 176.915 175.800 -0.437 0.000 1.096 202 F CA 1.689 59.388 58.000 -0.502 0.000 1.255 202 F CB -0.405 38.122 39.000 -0.788 0.000 0.997 202 F HN 0.088 nan 8.300 nan 0.000 0.479 203 Y N 0.006 120.199 120.300 -0.178 0.000 2.220 203 Y HA -0.096 4.850 4.550 0.660 0.000 0.291 203 Y C 2.382 178.181 175.900 -0.168 0.000 1.129 203 Y CA 1.236 59.200 58.100 -0.227 0.000 1.161 203 Y CB -1.052 37.337 38.460 -0.119 0.000 0.997 203 Y HN 0.023 nan 8.280 nan 0.000 0.522 204 L N -0.078 121.165 121.223 0.034 0.000 2.012 204 L HA -0.271 4.466 4.340 0.661 0.000 0.210 204 L C 1.988 178.863 176.870 0.009 0.000 1.073 204 L CA 1.506 56.356 54.840 0.016 0.000 0.748 204 L CB -0.546 41.519 42.059 0.011 0.000 0.891 204 L HN 0.234 nan 8.230 nan 0.000 0.431 205 N N -0.153 118.544 118.700 -0.004 0.000 2.216 205 N HA -0.096 5.041 4.740 0.661 0.000 0.183 205 N C 1.930 177.618 175.510 0.297 0.000 1.017 205 N CA 0.946 54.068 53.050 0.119 0.000 0.861 205 N CB -0.306 38.266 38.487 0.141 0.000 0.986 205 N HN 0.220 nan 8.380 nan 0.000 0.428 206 L N 0.312 121.551 121.223 0.026 0.000 2.042 206 L HA -0.144 4.593 4.340 0.661 0.000 0.210 206 L C 1.949 178.905 176.870 0.142 0.000 1.076 206 L CA 1.044 55.871 54.840 -0.023 0.000 0.749 206 L CB -0.271 41.521 42.059 -0.444 0.000 0.893 206 L HN 0.178 nan 8.230 nan 0.000 0.432 207 L N -1.301 119.948 121.223 0.044 0.000 2.209 207 L HA -0.084 4.653 4.340 0.661 0.000 0.207 207 L C 1.678 178.574 176.870 0.044 0.000 1.094 207 L CA 1.155 56.010 54.840 0.025 0.000 0.790 207 L CB -0.251 41.805 42.059 -0.006 0.000 0.932 207 L HN 0.348 nan 8.230 nan 0.000 0.447 208 N N -1.734 116.992 118.700 0.043 0.000 2.407 208 N HA 0.022 5.159 4.740 0.661 0.000 0.182 208 N C 0.232 175.692 175.510 -0.083 0.000 1.079 208 N CA -0.247 52.796 53.050 -0.011 0.000 0.882 208 N CB 0.706 39.187 38.487 -0.010 0.000 1.106 208 N HN 0.123 nan 8.380 nan 0.000 0.461 209 E N 1.116 121.221 120.200 -0.160 0.000 2.371 209 E HA 0.101 4.848 4.350 0.661 0.000 0.257 209 E C -0.485 175.770 176.600 -0.574 0.000 1.134 209 E CA 0.169 56.266 56.400 -0.506 0.000 0.919 209 E CB 0.360 29.437 29.700 -1.039 0.000 1.025 209 E HN 0.313 nan 8.360 nan 0.000 0.438 210 D N 2.256 122.345 120.400 -0.517 0.000 2.428 210 D HA 0.315 5.352 4.640 0.661 0.000 0.221 210 D C -0.791 175.340 176.300 -0.281 0.000 1.123 210 D CA -0.518 53.312 54.000 -0.284 0.000 0.869 210 D CB -0.136 40.575 40.800 -0.149 0.000 1.032 210 D HN 0.249 nan 8.370 nan 0.000 0.506 211 W N 1.401 122.793 121.300 0.154 0.000 2.417 211 W HA 0.486 5.546 4.660 0.668 0.000 0.317 211 W C 0.465 177.173 176.519 0.316 0.000 1.121 211 W CA -0.872 56.619 57.345 0.243 0.000 1.208 211 W CB 1.842 31.478 29.460 0.294 0.000 1.253 211 W HN 0.243 nan 8.180 nan 0.000 0.533 212 K N 2.880 123.590 120.400 0.517 0.000 2.324 212 K HA 0.446 5.163 4.320 0.661 0.000 0.253 212 K C -1.194 175.417 176.600 0.018 0.000 0.932 212 K CA -1.191 55.261 56.287 0.276 0.000 0.799 212 K CB 1.947 34.517 32.500 0.117 0.000 1.154 212 K HN 0.432 nan 8.250 nan 0.000 0.425 213 L N 3.119 124.089 121.223 -0.422 0.000 2.342 213 L HA 0.290 5.027 4.340 0.661 0.000 0.285 213 L C -0.067 176.538 176.870 -0.442 0.000 1.095 213 L CA 0.880 55.150 54.840 -0.949 0.000 0.843 213 L CB -0.534 40.737 42.059 -1.312 0.000 1.201 213 L HN 0.707 nan 8.230 nan 0.000 0.445 214 E N 4.092 124.097 120.200 -0.326 0.000 2.339 214 E HA 0.476 5.223 4.350 0.661 0.000 0.262 214 E C -0.967 175.542 176.600 -0.153 0.000 0.934 214 E CA -1.184 55.112 56.400 -0.174 0.000 0.802 214 E CB 1.887 31.536 29.700 -0.085 0.000 1.275 214 E HN 0.382 nan 8.360 nan 0.000 0.427 215 K N 1.582 121.920 120.400 -0.103 0.000 2.159 215 K HA 0.224 4.941 4.320 0.661 0.000 0.266 215 K C -0.278 176.286 176.600 -0.059 0.000 0.975 215 K CA -0.578 55.659 56.287 -0.084 0.000 0.865 215 K CB 0.957 33.410 32.500 -0.078 0.000 1.087 215 K HN 0.470 nan 8.250 nan 0.000 0.446 216 N N 0.322 118.988 118.700 -0.057 0.000 2.476 216 N HA 0.069 5.205 4.740 0.661 0.000 0.287 216 N C 0.121 175.598 175.510 -0.055 0.000 1.262 216 N CA -0.334 52.690 53.050 -0.044 0.000 0.980 216 N CB 0.324 38.790 38.487 -0.034 0.000 1.163 216 N HN 0.308 nan 8.380 nan 0.000 0.592 217 D N -1.371 119.001 120.400 -0.045 0.000 2.378 217 D HA 0.035 5.072 4.640 0.661 0.000 0.222 217 D C 0.722 176.987 176.300 -0.057 0.000 0.980 217 D CA 0.752 54.726 54.000 -0.043 0.000 0.907 217 D CB -0.312 40.470 40.800 -0.030 0.000 0.899 217 D HN 0.665 nan 8.370 nan 0.000 0.527 218 A N 0.304 123.074 122.820 -0.083 0.000 2.379 218 A HA 0.115 4.831 4.320 0.661 0.000 0.236 218 A C 0.895 178.414 177.584 -0.109 0.000 1.272 218 A CA -0.021 51.955 52.037 -0.101 0.000 0.886 218 A CB -0.223 18.692 19.000 -0.141 0.000 0.962 218 A HN 0.105 nan 8.150 nan 0.000 0.504 219 N N -0.167 118.477 118.700 -0.094 0.000 2.776 219 N HA -0.136 5.001 4.740 0.661 0.000 0.250 219 N C -1.093 174.354 175.510 -0.104 0.000 1.112 219 N CA 0.952 53.951 53.050 -0.085 0.000 0.733 219 N CB -1.672 36.774 38.487 -0.068 0.000 1.097 219 N HN 0.563 nan 8.380 nan 0.000 0.558 220 N N 0.919 119.532 118.700 -0.145 0.000 2.417 220 N HA 0.217 5.354 4.740 0.661 0.000 0.300 220 N C -0.511 174.946 175.510 -0.088 0.000 1.102 220 N CA -0.328 52.629 53.050 -0.156 0.000 0.886 220 N CB 0.888 39.157 38.487 -0.364 0.000 1.203 220 N HN 0.238 nan 8.380 nan 0.000 0.496 221 E N 1.058 121.231 120.200 -0.045 0.000 2.338 221 E HA 0.103 4.850 4.350 0.661 0.000 0.272 221 E C -0.145 176.463 176.600 0.014 0.000 1.029 221 E CA -0.109 56.243 56.400 -0.080 0.000 0.872 221 E CB 0.784 30.394 29.700 -0.150 0.000 1.015 221 E HN 0.495 nan 8.360 nan 0.000 0.417 222 Q N 1.641 121.392 119.800 -0.082 0.000 2.511 222 Q HA 0.391 5.128 4.340 0.661 0.000 0.289 222 Q C -1.500 174.392 176.000 -0.180 0.000 1.021 222 Q CA -1.038 54.752 55.803 -0.022 0.000 0.785 222 Q CB 0.973 29.818 28.738 0.178 0.000 1.472 222 Q HN 0.407 nan 8.270 nan 0.000 0.411 223 W N 1.490 122.753 121.300 -0.061 0.000 2.335 223 W HA 0.424 5.478 4.660 0.657 0.000 0.307 223 W C -0.760 175.881 176.519 0.204 0.000 1.117 223 W CA 0.160 57.473 57.345 -0.053 0.000 1.228 223 W CB 1.255 30.512 29.460 -0.337 0.000 1.240 223 W HN 0.462 nan 8.180 nan 0.000 0.468 224 D N 1.500 122.192 120.400 0.487 0.000 2.342 224 D HA 0.383 5.420 4.640 0.661 0.000 0.243 224 D C -0.348 176.189 176.300 0.395 0.000 1.019 224 D CA -0.465 53.794 54.000 0.433 0.000 0.864 224 D CB 1.953 42.863 40.800 0.183 0.000 1.315 224 D HN 0.226 nan 8.370 nan 0.000 0.468 225 S N -1.047 114.751 115.700 0.164 0.000 2.578 225 S HA 0.558 5.425 4.470 0.661 0.000 0.301 225 S C 1.010 175.500 174.600 -0.184 0.000 1.091 225 S CA -0.583 57.494 58.200 -0.204 0.000 1.032 225 S CB 1.827 64.646 63.200 -0.635 0.000 1.064 225 S HN 0.439 nan 8.310 nan 0.000 0.508 226 K N 0.911 121.190 120.400 -0.201 0.000 2.280 226 K HA -0.016 4.701 4.320 0.661 0.000 0.202 226 K C 1.857 178.309 176.600 -0.246 0.000 1.047 226 K CA 1.918 58.101 56.287 -0.173 0.000 0.942 226 K CB -1.479 30.937 32.500 -0.139 0.000 0.739 226 K HN 0.896 nan 8.250 nan 0.000 0.457 227 S N -1.341 114.123 115.700 -0.393 0.000 2.607 227 S HA 0.357 5.224 4.470 0.661 0.000 0.224 227 S C 1.585 175.747 174.600 -0.731 0.000 0.969 227 S CA 0.360 58.223 58.200 -0.562 0.000 0.927 227 S CB -0.002 62.774 63.200 -0.707 0.000 0.772 227 S HN 1.515 nan 8.310 nan 0.000 0.533 228 G N 0.340 108.842 108.800 -0.498 0.000 2.131 228 G HA2 -0.203 4.153 3.960 0.661 0.000 0.201 228 G HA3 -0.203 4.153 3.960 0.661 0.000 0.201 228 G C -0.298 174.552 174.900 -0.083 0.000 1.000 228 G CA -0.256 44.688 45.100 -0.260 0.000 0.680 228 G HN 0.424 nan 8.290 nan 0.000 0.514 229 Y N -0.501 119.842 120.300 0.072 0.000 2.488 229 Y HA 0.865 5.812 4.550 0.662 0.000 0.325 229 Y C 0.528 176.639 175.900 0.352 0.000 1.204 229 Y CA -1.516 56.693 58.100 0.182 0.000 1.229 229 Y CB 1.285 39.876 38.460 0.217 0.000 1.274 229 Y HN 0.425 nan 8.280 nan 0.000 0.493 230 M N 0.915 120.823 119.600 0.513 0.000 2.550 230 M HA 0.784 5.660 4.480 0.661 0.000 0.292 230 M C -1.698 174.680 176.300 0.130 0.000 1.221 230 M CA -0.843 54.683 55.300 0.375 0.000 0.873 230 M CB 2.391 35.118 32.600 0.212 0.000 1.727 230 M HN 0.297 nan 8.290 nan 0.000 0.459 231 M N 2.769 122.329 119.600 -0.066 0.000 2.395 231 M HA 0.564 5.441 4.480 0.661 0.000 0.307 231 M C -1.107 175.183 176.300 -0.017 0.000 1.091 231 M CA -0.551 54.639 55.300 -0.184 0.000 0.919 231 M CB 2.020 34.265 32.600 -0.591 0.000 1.662 231 M HN 0.905 nan 8.290 nan 0.000 0.440 232 L N 3.549 124.739 121.223 -0.055 0.000 2.473 232 L HA 0.109 4.846 4.340 0.661 0.000 0.268 232 L C -1.230 175.695 176.870 0.091 0.000 1.215 232 L CA -1.281 53.489 54.840 -0.116 0.000 0.823 232 L CB -0.005 41.921 42.059 -0.222 0.000 1.099 232 L HN 0.455 nan 8.230 nan 0.000 0.483 233 P HA -0.184 nan 4.420 nan 0.000 0.216 233 P C 1.429 178.854 177.300 0.208 0.000 1.150 233 P CA 1.638 64.901 63.100 0.271 0.000 0.843 233 P CB -0.045 31.770 31.700 0.191 0.000 0.787 234 T N -4.096 110.538 114.554 0.133 0.000 2.904 234 T HA -0.106 4.641 4.350 0.661 0.000 0.267 234 T C 1.424 176.209 174.700 0.142 0.000 1.059 234 T CA 1.094 63.291 62.100 0.160 0.000 1.137 234 T CB -0.950 68.021 68.868 0.172 0.000 0.879 234 T HN 0.020 nan 8.240 nan 0.000 0.467 235 D N 0.656 121.142 120.400 0.143 0.000 2.084 235 D HA -0.090 4.947 4.640 0.661 0.000 0.194 235 D C 1.690 177.974 176.300 -0.027 0.000 0.990 235 D CA 1.225 55.324 54.000 0.166 0.000 0.826 235 D CB -0.616 40.296 40.800 0.186 0.000 0.971 235 D HN 0.471 nan 8.370 nan 0.000 0.453 236 Y N 1.667 121.822 120.300 -0.242 0.000 2.333 236 Y HA -0.218 4.728 4.550 0.659 0.000 0.290 236 Y C 2.424 178.165 175.900 -0.265 0.000 1.144 236 Y CA 1.535 59.350 58.100 -0.476 0.000 1.228 236 Y CB -0.141 37.775 38.460 -0.906 0.000 0.985 236 Y HN -0.031 nan 8.280 nan 0.000 0.542 237 S N -0.324 115.396 115.700 0.033 0.000 2.440 237 S HA -0.200 4.667 4.470 0.661 0.000 0.238 237 S C 1.783 176.416 174.600 0.055 0.000 1.010 237 S CA 1.422 59.673 58.200 0.085 0.000 0.972 237 S CB -0.936 62.382 63.200 0.196 0.000 0.774 237 S HN 0.562 nan 8.310 nan 0.000 0.501 238 L N 0.939 122.136 121.223 -0.043 0.000 2.376 238 L HA 0.151 4.888 4.340 0.661 0.000 0.219 238 L C 2.204 179.038 176.870 -0.060 0.000 1.133 238 L CA 1.053 55.874 54.840 -0.031 0.000 0.816 238 L CB -0.641 41.356 42.059 -0.103 0.000 0.933 238 L HN 0.551 nan 8.230 nan 0.000 0.449 239 I N -5.083 115.332 120.570 -0.259 0.000 4.018 239 I HA 0.046 4.613 4.170 0.661 0.000 0.337 239 I C 1.855 177.814 176.117 -0.262 0.000 1.327 239 I CA 0.155 61.280 61.300 -0.292 0.000 1.100 239 I CB 0.065 37.795 38.000 -0.450 0.000 1.025 239 I HN 0.106 nan 8.210 nan 0.000 0.396 240 Q N 1.290 120.967 119.800 -0.205 0.000 2.250 240 Q HA 0.062 4.799 4.340 0.661 0.000 0.200 240 Q C 0.587 176.581 176.000 -0.009 0.000 0.941 240 Q CA 0.564 56.314 55.803 -0.088 0.000 0.872 240 Q CB 0.280 29.015 28.738 -0.005 0.000 0.965 240 Q HN 0.531 nan 8.270 nan 0.000 0.480 241 D N 1.057 121.480 120.400 0.039 0.000 2.308 241 D HA 0.025 5.062 4.640 0.661 0.000 0.251 241 D C -1.774 174.521 176.300 -0.007 0.000 1.127 241 D CA -1.949 52.063 54.000 0.020 0.000 0.876 241 D CB 1.650 42.467 40.800 0.027 0.000 1.176 241 D HN -0.056 nan 8.370 nan 0.000 0.446 242 P HA -0.088 nan 4.420 nan 0.000 0.221 242 P C 0.899 178.176 177.300 -0.039 0.000 1.150 242 P CA 0.901 63.980 63.100 -0.034 0.000 0.800 242 P CB 0.534 32.213 31.700 -0.035 0.000 0.787 243 K N -1.228 119.125 120.400 -0.080 0.000 2.062 243 K HA -0.097 4.620 4.320 0.661 0.000 0.205 243 K C 2.336 178.940 176.600 0.006 0.000 1.051 243 K CA 1.138 57.376 56.287 -0.082 0.000 0.941 243 K CB -0.490 31.913 32.500 -0.161 0.000 0.719 243 K HN 0.073 nan 8.250 nan 0.000 0.440 244 Y N 1.165 121.451 120.300 -0.023 0.000 2.224 244 Y HA -0.166 4.778 4.550 0.657 0.000 0.289 244 Y C 2.173 178.043 175.900 -0.050 0.000 1.146 244 Y CA 0.349 58.436 58.100 -0.022 0.000 1.182 244 Y CB -0.716 37.745 38.460 0.002 0.000 0.983 244 Y HN -0.002 nan 8.280 nan 0.000 0.524 245 L N -0.476 120.805 121.223 0.097 0.000 2.042 245 L HA -0.198 4.539 4.340 0.661 0.000 0.210 245 L C 2.263 179.113 176.870 -0.033 0.000 1.076 245 L CA 1.892 56.733 54.840 0.001 0.000 0.749 245 L CB -0.991 41.049 42.059 -0.032 0.000 0.893 245 L HN 0.010 nan 8.230 nan 0.000 0.432 246 S N -0.194 115.485 115.700 -0.036 0.000 2.370 246 S HA -0.168 4.699 4.470 0.661 0.000 0.226 246 S C 1.914 176.437 174.600 -0.128 0.000 1.033 246 S CA 1.984 60.142 58.200 -0.070 0.000 1.011 246 S CB -0.523 62.641 63.200 -0.060 0.000 0.852 246 S HN 0.540 nan 8.310 nan 0.000 0.457 247 I N 0.783 121.273 120.570 -0.134 0.000 2.406 247 I HA -0.073 4.494 4.170 0.661 0.000 0.249 247 I C 2.120 177.991 176.117 -0.409 0.000 1.122 247 I CA 0.493 61.605 61.300 -0.314 0.000 1.431 247 I CB -0.447 37.419 38.000 -0.224 0.000 1.087 247 I HN 0.106 nan 8.210 nan 0.000 0.424 248 V N 1.340 121.159 119.914 -0.160 0.000 2.287 248 V HA -0.327 4.190 4.120 0.661 0.000 0.248 248 V C 2.479 178.491 176.094 -0.137 0.000 1.053 248 V CA 1.987 64.245 62.300 -0.070 0.000 1.027 248 V CB -0.722 31.132 31.823 0.051 0.000 0.646 248 V HN 0.405 nan 8.190 nan 0.000 0.447 249 K N -0.325 120.001 120.400 -0.122 0.000 2.057 249 K HA -0.246 4.471 4.320 0.661 0.000 0.207 249 K C 2.233 178.753 176.600 -0.133 0.000 1.049 249 K CA 1.761 57.987 56.287 -0.100 0.000 0.931 249 K CB -0.211 32.241 32.500 -0.079 0.000 0.714 249 K HN 0.583 nan 8.250 nan 0.000 0.440 250 E N 0.138 120.206 120.200 -0.221 0.000 2.058 250 E HA -0.214 4.532 4.350 0.661 0.000 0.194 250 E C 1.664 178.169 176.600 -0.158 0.000 0.997 250 E CA 1.328 57.592 56.400 -0.226 0.000 0.801 250 E CB -0.002 29.483 29.700 -0.358 0.000 0.746 250 E HN 0.298 nan 8.360 nan 0.000 0.450 251 Y N -0.105 120.024 120.300 -0.284 0.000 2.314 251 Y HA 0.063 5.009 4.550 0.659 0.000 0.293 251 Y C 2.232 177.953 175.900 -0.299 0.000 1.129 251 Y CA 0.626 58.479 58.100 -0.412 0.000 1.201 251 Y CB -0.877 36.935 38.460 -1.080 0.000 0.999 251 Y HN 0.149 nan 8.280 nan 0.000 0.541 252 A N -0.009 122.766 122.820 -0.075 0.000 2.070 252 A HA -0.156 4.561 4.320 0.661 0.000 0.220 252 A C 1.813 179.406 177.584 0.016 0.000 1.159 252 A CA 1.635 53.687 52.037 0.024 0.000 0.656 252 A CB -0.434 18.585 19.000 0.032 0.000 0.800 252 A HN 0.426 nan 8.150 nan 0.000 0.453 253 N N -0.642 118.059 118.700 0.002 0.000 2.203 253 N HA 0.042 5.179 4.740 0.661 0.000 0.207 253 N C -0.951 174.572 175.510 0.023 0.000 1.130 253 N CA 0.217 53.271 53.050 0.006 0.000 0.861 253 N CB 0.742 39.223 38.487 -0.011 0.000 1.005 253 N HN 0.328 nan 8.380 nan 0.000 0.507 254 D N 0.563 120.996 120.400 0.055 0.000 2.411 254 D HA 0.124 5.161 4.640 0.661 0.000 0.239 254 D C 0.738 177.107 176.300 0.115 0.000 1.307 254 D CA -0.153 53.891 54.000 0.075 0.000 0.930 254 D CB 0.729 41.582 40.800 0.089 0.000 1.395 254 D HN -0.098 nan 8.370 nan 0.000 0.536 255 Q N 0.913 120.743 119.800 0.050 0.000 2.096 255 Q HA -0.185 4.552 4.340 0.661 0.000 0.204 255 Q C 0.923 176.897 176.000 -0.044 0.000 0.982 255 Q CA 1.730 57.538 55.803 0.008 0.000 0.850 255 Q CB 0.204 28.859 28.738 -0.139 0.000 0.901 255 Q HN 0.434 nan 8.270 nan 0.000 0.422 256 D N 0.480 120.850 120.400 -0.050 0.000 2.117 256 D HA -0.173 4.864 4.640 0.661 0.000 0.198 256 D C 1.807 178.170 176.300 0.104 0.000 0.982 256 D CA 1.141 55.128 54.000 -0.022 0.000 0.828 256 D CB 0.089 40.883 40.800 -0.010 0.000 0.967 256 D HN -0.056 nan 8.370 nan 0.000 0.464 257 K N -0.492 119.993 120.400 0.141 0.000 2.057 257 K HA -0.127 4.589 4.320 0.661 0.000 0.207 257 K C 1.911 178.651 176.600 0.232 0.000 1.049 257 K CA 1.021 57.428 56.287 0.201 0.000 0.931 257 K CB -0.866 31.777 32.500 0.237 0.000 0.714 257 K HN 0.198 nan 8.250 nan 0.000 0.440 258 F N 0.349 120.331 119.950 0.053 0.000 2.091 258 F HA -0.176 4.745 4.527 0.658 0.000 0.299 258 F C 1.638 177.512 175.800 0.123 0.000 1.103 258 F CA 1.465 59.321 58.000 -0.240 0.000 1.228 258 F CB -0.692 38.221 39.000 -0.146 0.000 0.984 258 F HN 0.015 nan 8.300 nan 0.000 0.477 259 F N 1.219 121.006 119.950 -0.272 0.000 2.095 259 F HA -0.166 4.758 4.527 0.663 0.000 0.298 259 F C 2.436 178.135 175.800 -0.168 0.000 1.104 259 F CA 1.756 59.578 58.000 -0.297 0.000 1.232 259 F CB -1.127 37.817 39.000 -0.093 0.000 0.987 259 F HN -0.006 nan 8.300 nan 0.000 0.475 260 K N -0.333 120.136 120.400 0.116 0.000 2.057 260 K HA -0.158 4.558 4.320 0.661 0.000 0.206 260 K C 1.703 178.318 176.600 0.025 0.000 1.050 260 K CA 1.572 57.897 56.287 0.064 0.000 0.935 260 K CB -0.243 32.304 32.500 0.079 0.000 0.715 260 K HN 0.124 nan 8.250 nan 0.000 0.439 261 D N 0.254 120.670 120.400 0.027 0.000 2.123 261 D HA -0.122 4.914 4.640 0.661 0.000 0.200 261 D C 1.577 177.865 176.300 -0.020 0.000 0.976 261 D CA 0.693 54.716 54.000 0.037 0.000 0.831 261 D CB -0.207 40.675 40.800 0.137 0.000 0.974 261 D HN 0.041 nan 8.370 nan 0.000 0.469 262 F N 1.380 121.172 119.950 -0.263 0.000 2.069 262 F HA -0.254 4.669 4.527 0.661 0.000 0.298 262 F C 2.566 178.276 175.800 -0.149 0.000 1.113 262 F CA 1.742 59.583 58.000 -0.264 0.000 1.214 262 F CB -0.444 38.211 39.000 -0.574 0.000 0.978 262 F HN -0.124 nan 8.300 nan 0.000 0.474 263 S N -0.053 115.609 115.700 -0.064 0.000 2.365 263 S HA -0.256 4.611 4.470 0.661 0.000 0.225 263 S C 2.140 176.684 174.600 -0.093 0.000 1.039 263 S CA 1.820 59.977 58.200 -0.071 0.000 1.033 263 S CB -0.422 62.756 63.200 -0.037 0.000 0.887 263 S HN 0.488 nan 8.310 nan 0.000 0.447 264 K N 0.607 120.961 120.400 -0.078 0.000 2.026 264 K HA -0.020 4.697 4.320 0.661 0.000 0.208 264 K C 2.466 179.010 176.600 -0.094 0.000 1.048 264 K CA 1.272 57.518 56.287 -0.067 0.000 0.929 264 K CB -0.437 32.042 32.500 -0.034 0.000 0.713 264 K HN 0.452 nan 8.250 nan 0.000 0.439 265 A N 0.791 123.536 122.820 -0.126 0.000 1.930 265 A HA -0.152 4.565 4.320 0.661 0.000 0.217 265 A C 1.967 179.460 177.584 -0.152 0.000 1.175 265 A CA 1.068 53.029 52.037 -0.127 0.000 0.627 265 A CB -0.568 18.353 19.000 -0.131 0.000 0.815 265 A HN 0.290 nan 8.150 nan 0.000 0.443 266 F N 0.638 120.285 119.950 -0.504 0.000 2.146 266 F HA -0.065 4.855 4.527 0.656 0.000 0.298 266 F C 2.209 177.895 175.800 -0.191 0.000 1.096 266 F CA 1.742 59.466 58.000 -0.460 0.000 1.275 266 F CB -0.284 38.228 39.000 -0.813 0.000 1.008 266 F HN 0.445 nan 8.300 nan 0.000 0.480 267 E N 0.281 120.406 120.200 -0.125 0.000 2.077 267 E HA -0.291 4.455 4.350 0.661 0.000 0.193 267 E C 2.345 178.848 176.600 -0.161 0.000 0.989 267 E CA 1.435 57.751 56.400 -0.140 0.000 0.800 267 E CB -0.225 29.421 29.700 -0.090 0.000 0.746 267 E HN 0.414 nan 8.360 nan 0.000 0.452 268 K N 0.385 120.706 120.400 -0.131 0.000 2.026 268 K HA -0.198 4.519 4.320 0.661 0.000 0.208 268 K C 2.345 178.866 176.600 -0.131 0.000 1.048 268 K CA 1.284 57.502 56.287 -0.115 0.000 0.929 268 K CB -0.250 32.206 32.500 -0.075 0.000 0.713 268 K HN 0.162 nan 8.250 nan 0.000 0.439 269 L N 1.186 122.347 121.223 -0.105 0.000 2.013 269 L HA -0.191 4.545 4.340 0.661 0.000 0.212 269 L C 1.908 178.713 176.870 -0.108 0.000 1.073 269 L CA 1.570 56.384 54.840 -0.043 0.000 0.753 269 L CB -0.416 41.659 42.059 0.027 0.000 0.890 269 L HN 0.200 nan 8.230 nan 0.000 0.432 270 L N -0.722 120.377 121.223 -0.206 0.000 2.376 270 L HA -0.068 4.669 4.340 0.661 0.000 0.219 270 L C 2.128 178.934 176.870 -0.107 0.000 1.133 270 L CA 1.358 56.101 54.840 -0.162 0.000 0.816 270 L CB -0.713 41.213 42.059 -0.221 0.000 0.933 270 L HN 0.406 nan 8.230 nan 0.000 0.449 271 E N -1.805 118.315 120.200 -0.134 0.000 2.526 271 E HA 0.089 4.836 4.350 0.661 0.000 0.208 271 E C 0.083 176.547 176.600 -0.228 0.000 0.997 271 E CA -0.341 56.013 56.400 -0.078 0.000 0.961 271 E CB 0.317 30.029 29.700 0.020 0.000 1.030 271 E HN 0.323 nan 8.360 nan 0.000 0.483 272 N N 0.877 119.319 118.700 -0.430 0.000 2.357 272 N HA -0.020 5.117 4.740 0.661 0.000 0.257 272 N C 0.972 175.832 175.510 -1.083 0.000 1.250 272 N CA 1.490 53.952 53.050 -0.979 0.000 0.862 272 N CB 1.091 38.737 38.487 -1.400 0.000 1.066 272 N HN 0.363 nan 8.380 nan 0.000 0.468 273 G N 1.435 109.676 108.800 -0.932 0.000 2.213 273 G HA2 -0.247 4.110 3.960 0.661 0.000 0.236 273 G HA3 -0.247 4.110 3.960 0.661 0.000 0.236 273 G C 0.094 174.884 174.900 -0.184 0.000 0.991 273 G CA -0.187 44.719 45.100 -0.323 0.000 0.629 273 G HN 0.537 nan 8.290 nan 0.000 0.517 274 I N 1.931 122.336 120.570 -0.275 0.000 2.359 274 I HA 0.425 4.992 4.170 0.661 0.000 0.294 274 I C 0.075 175.929 176.117 -0.439 0.000 0.987 274 I CA -0.618 60.449 61.300 -0.389 0.000 1.225 274 I CB 1.907 39.597 38.000 -0.517 0.000 1.366 274 I HN -0.036 nan 8.210 nan 0.000 0.466 275 T N 6.320 120.621 114.554 -0.421 0.000 2.744 275 T HA 0.442 5.189 4.350 0.661 0.000 0.291 275 T C -0.467 174.005 174.700 -0.381 0.000 0.957 275 T CA -0.182 61.746 62.100 -0.286 0.000 1.002 275 T CB 0.082 68.848 68.868 -0.169 0.000 0.919 275 T HN 0.111 nan 8.240 nan 0.000 0.468 276 F N 4.279 124.186 119.950 -0.072 0.000 2.405 276 F HA 0.397 5.319 4.527 0.659 0.000 0.355 276 F C -1.647 174.116 175.800 -0.061 0.000 1.121 276 F CA -2.531 55.423 58.000 -0.076 0.000 1.112 276 F CB 0.407 39.336 39.000 -0.118 0.000 1.126 276 F HN 0.359 nan 8.300 nan 0.000 0.481 277 P HA 0.106 nan 4.420 nan 0.000 0.267 277 P C 0.778 178.107 177.300 0.049 0.000 1.201 277 P CA 0.037 63.169 63.100 0.054 0.000 0.775 277 P CB 0.572 32.298 31.700 0.043 0.000 0.854 278 K N 0.717 121.131 120.400 0.023 0.000 2.211 278 K HA -0.137 4.579 4.320 0.661 0.000 0.204 278 K C 1.237 177.836 176.600 -0.003 0.000 1.047 278 K CA 2.190 58.481 56.287 0.006 0.000 0.935 278 K CB -1.472 31.028 32.500 0.000 0.000 0.728 278 K HN 0.724 nan 8.250 nan 0.000 0.452 279 D N -2.296 118.108 120.400 0.006 0.000 2.368 279 D HA 0.565 5.602 4.640 0.661 0.000 0.218 279 D C 0.764 177.068 176.300 0.006 0.000 1.112 279 D CA 0.132 54.134 54.000 0.003 0.000 0.834 279 D CB -0.199 40.607 40.800 0.010 0.000 0.953 279 D HN 0.697 nan 8.370 nan 0.000 0.505 280 A N 1.652 124.478 122.820 0.009 0.000 2.507 280 A HA 0.457 5.174 4.320 0.661 0.000 0.235 280 A C -1.610 175.937 177.584 -0.062 0.000 1.070 280 A CA -0.884 51.153 52.037 0.001 0.000 0.768 280 A CB -0.502 18.526 19.000 0.047 0.000 1.011 280 A HN 0.305 nan 8.150 nan 0.000 0.502 281 P HA 0.138 nan 4.420 nan 0.000 0.268 281 P C 0.030 177.164 177.300 -0.277 0.000 1.208 281 P CA -0.119 62.902 63.100 -0.132 0.000 0.777 281 P CB 0.249 31.883 31.700 -0.110 0.000 0.875 282 S N 2.467 118.024 115.700 -0.239 0.000 2.580 282 S HA 0.165 5.032 4.470 0.661 0.000 0.266 282 S C -2.046 172.261 174.600 -0.488 0.000 1.354 282 S CA -0.544 57.479 58.200 -0.295 0.000 1.008 282 S CB -0.926 62.163 63.200 -0.185 0.000 0.898 282 S HN 0.413 nan 8.310 nan 0.000 0.555 283 P HA 0.139 nan 4.420 nan 0.000 0.266 283 P C -0.818 176.271 177.300 -0.351 0.000 1.195 283 P CA 0.063 62.859 63.100 -0.508 0.000 0.768 283 P CB 0.170 31.658 31.700 -0.353 0.000 0.838 284 F N 2.235 122.074 119.950 -0.185 0.000 2.396 284 F HA 0.368 5.291 4.527 0.661 0.000 0.343 284 F C 0.898 176.469 175.800 -0.383 0.000 1.104 284 F CA -0.557 57.293 58.000 -0.251 0.000 1.161 284 F CB 0.148 38.952 39.000 -0.327 0.000 1.146 284 F HN 0.095 nan 8.300 nan 0.000 0.522 285 I N 4.572 125.072 120.570 -0.117 0.000 2.405 285 I HA 0.225 4.791 4.170 0.661 0.000 0.280 285 I C -0.834 175.218 176.117 -0.107 0.000 1.027 285 I CA -0.546 60.672 61.300 -0.138 0.000 1.161 285 I CB 0.453 38.416 38.000 -0.062 0.000 1.300 285 I HN 0.271 nan 8.210 nan 0.000 0.463 286 F N 3.849 123.830 119.950 0.052 0.000 2.429 286 F HA 0.170 5.092 4.527 0.660 0.000 0.348 286 F C 1.035 176.650 175.800 -0.308 0.000 1.109 286 F CA -0.361 57.486 58.000 -0.255 0.000 1.232 286 F CB 0.400 38.923 39.000 -0.795 0.000 1.157 286 F HN 0.166 nan 8.300 nan 0.000 0.564 287 K N 0.566 120.928 120.400 -0.064 0.000 2.270 287 K HA 0.332 5.049 4.320 0.661 0.000 0.276 287 K C 0.325 176.849 176.600 -0.127 0.000 1.023 287 K CA -0.643 55.612 56.287 -0.053 0.000 0.955 287 K CB 0.681 33.198 32.500 0.029 0.000 0.975 287 K HN 0.818 nan 8.250 nan 0.000 0.471 288 T N -0.582 113.994 114.554 0.036 0.000 2.766 288 T HA 0.220 4.967 4.350 0.661 0.000 0.295 288 T C 1.630 176.437 174.700 0.179 0.000 1.024 288 T CA -0.618 61.600 62.100 0.197 0.000 1.018 288 T CB 0.256 69.226 68.868 0.170 0.000 1.002 288 T HN 0.405 nan 8.240 nan 0.000 0.532 289 L N 0.038 121.388 121.223 0.211 0.000 2.042 289 L HA -0.086 4.651 4.340 0.661 0.000 0.210 289 L C 3.078 180.004 176.870 0.093 0.000 1.076 289 L CA 1.989 56.908 54.840 0.132 0.000 0.749 289 L CB -0.700 41.421 42.059 0.102 0.000 0.893 289 L HN 0.904 nan 8.230 nan 0.000 0.432 290 E N 0.570 120.824 120.200 0.091 0.000 2.085 290 E HA -0.269 4.478 4.350 0.661 0.000 0.194 290 E C 1.963 178.602 176.600 0.064 0.000 0.994 290 E CA 1.506 57.949 56.400 0.071 0.000 0.801 290 E CB 0.061 29.805 29.700 0.072 0.000 0.743 290 E HN 0.498 nan 8.360 nan 0.000 0.453 291 E N -0.160 120.081 120.200 0.069 0.000 2.204 291 E HA -0.176 4.571 4.350 0.661 0.000 0.194 291 E C 1.896 178.527 176.600 0.052 0.000 0.989 291 E CA 0.841 57.275 56.400 0.057 0.000 0.824 291 E CB 0.082 29.814 29.700 0.055 0.000 0.756 291 E HN 0.368 nan 8.360 nan 0.000 0.477 292 Q N -0.789 119.046 119.800 0.057 0.000 2.403 292 Q HA 0.088 4.825 4.340 0.661 0.000 0.203 292 Q C 0.849 176.876 176.000 0.045 0.000 0.932 292 Q CA 0.361 56.194 55.803 0.051 0.000 0.945 292 Q CB 0.886 29.658 28.738 0.055 0.000 1.045 292 Q HN 0.344 nan 8.270 nan 0.000 0.511 293 G N 1.069 109.897 108.800 0.046 0.000 2.198 293 G HA2 -0.275 4.082 3.960 0.661 0.000 0.260 293 G HA3 -0.275 4.082 3.960 0.661 0.000 0.260 293 G C -0.076 174.848 174.900 0.040 0.000 1.025 293 G CA 0.232 45.356 45.100 0.040 0.000 0.769 293 G HN 0.225 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.251 121.223 0.047 0.000 2.949 294 L HA 0.000 4.737 4.340 0.661 0.000 0.249 294 L CA 0.000 54.867 54.840 0.045 0.000 0.813 294 L CB 0.000 42.089 42.059 0.049 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502