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 2as2_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 0.000 176.686 176.870 -0.306 0.000 1.165 4 L CA 0.000 54.722 54.840 -0.197 0.000 0.813 4 L CB 0.000 41.946 42.059 -0.188 0.000 0.961 5 V N 2.828 122.545 119.914 -0.328 0.000 2.540 5 V HA 0.451 5.027 4.120 0.759 0.000 0.302 5 V C -0.666 175.174 176.094 -0.424 0.000 1.035 5 V CA -0.435 61.673 62.300 -0.320 0.000 0.873 5 V CB 1.940 33.662 31.823 -0.169 0.000 0.992 5 V HN 0.634 nan 8.190 nan 0.000 0.428 6 H N 2.613 121.461 119.070 -0.369 0.000 2.638 6 H HA 0.537 5.546 4.556 0.754 0.000 0.303 6 H C -0.623 174.328 175.328 -0.629 0.000 1.034 6 H CA -0.697 54.892 56.048 -0.765 0.000 1.225 6 H CB 1.660 30.580 29.762 -1.402 0.000 1.394 6 H HN 0.462 nan 8.280 nan 0.000 0.477 7 V N 2.803 122.596 119.914 -0.202 0.000 2.407 7 V HA 0.312 4.887 4.120 0.759 0.000 0.278 7 V C 0.616 176.738 176.094 0.046 0.000 1.037 7 V CA -0.865 61.373 62.300 -0.104 0.000 0.900 7 V CB 1.084 32.885 31.823 -0.036 0.000 0.983 7 V HN 0.887 nan 8.190 nan 0.000 0.459 8 A N 4.072 126.840 122.820 -0.086 0.000 2.546 8 A HA 0.416 5.191 4.320 0.759 0.000 0.243 8 A C 0.524 178.138 177.584 0.050 0.000 1.063 8 A CA 0.374 52.393 52.037 -0.031 0.000 0.757 8 A CB 0.214 19.053 19.000 -0.267 0.000 0.991 8 A HN 0.878 nan 8.150 nan 0.000 0.503 9 S N 2.637 118.384 115.700 0.078 0.000 2.756 9 S HA 0.446 5.371 4.470 0.759 0.000 0.303 9 S C -0.447 174.217 174.600 0.107 0.000 1.135 9 S CA -0.616 57.637 58.200 0.087 0.000 1.066 9 S CB 0.500 63.755 63.200 0.092 0.000 1.008 9 S HN 0.740 nan 8.310 nan 0.000 0.482 10 V N 4.947 124.939 119.914 0.129 0.000 2.599 10 V HA 0.079 4.655 4.120 0.759 0.000 0.300 10 V C 0.551 176.775 176.094 0.216 0.000 1.034 10 V CA -0.058 62.361 62.300 0.197 0.000 1.115 10 V CB 0.042 31.986 31.823 0.202 0.000 0.934 10 V HN 0.834 nan 8.190 nan 0.000 0.485 11 E N 3.128 123.520 120.200 0.320 0.000 2.529 11 E HA -0.004 4.801 4.350 0.759 0.000 0.259 11 E C 0.223 176.912 176.600 0.148 0.000 0.966 11 E CA 0.205 56.773 56.400 0.281 0.000 0.937 11 E CB 0.152 30.140 29.700 0.480 0.000 0.923 11 E HN 0.543 nan 8.360 nan 0.000 0.468 12 K N 1.859 122.313 120.400 0.090 0.000 2.453 12 K HA 0.080 4.856 4.320 0.759 0.000 0.280 12 K C 0.929 177.511 176.600 -0.029 0.000 1.045 12 K CA 0.997 57.307 56.287 0.039 0.000 1.059 12 K CB -0.151 32.369 32.500 0.033 0.000 0.901 12 K HN 0.674 nan 8.250 nan 0.000 0.475 13 G N 3.380 112.173 108.800 -0.012 0.000 2.184 13 G HA2 -0.259 4.156 3.960 0.759 0.000 0.264 13 G HA3 -0.259 4.156 3.960 0.759 0.000 0.264 13 G C -0.090 174.759 174.900 -0.086 0.000 0.975 13 G CA 0.023 45.095 45.100 -0.046 0.000 0.642 13 G HN 0.566 nan 8.290 nan 0.000 0.536 14 R N 0.644 121.093 120.500 -0.086 0.000 2.500 14 R HA 0.716 5.511 4.340 0.759 0.000 0.275 14 R C 0.620 176.987 176.300 0.111 0.000 1.051 14 R CA 0.531 56.532 56.100 -0.165 0.000 1.088 14 R CB 1.381 31.456 30.300 -0.376 0.000 1.063 14 R HN 0.760 nan 8.270 nan 0.000 0.511 15 S N -0.120 115.623 115.700 0.071 0.000 2.840 15 S HA 0.153 5.078 4.470 0.759 0.000 0.307 15 S C 0.735 175.422 174.600 0.144 0.000 1.180 15 S CA -0.789 57.545 58.200 0.222 0.000 0.846 15 S CB 0.423 63.706 63.200 0.139 0.000 1.233 15 S HN 0.654 nan 8.310 nan 0.000 0.548 16 Y N 1.447 121.639 120.300 -0.179 0.000 2.102 16 Y HA -0.143 4.862 4.550 0.758 0.000 0.280 16 Y C 2.847 178.677 175.900 -0.118 0.000 1.178 16 Y CA 3.362 61.155 58.100 -0.512 0.000 1.146 16 Y CB -1.154 37.086 38.460 -0.367 0.000 0.968 16 Y HN 0.907 nan 8.280 nan 0.000 0.504 17 E N 0.441 120.614 120.200 -0.044 0.000 2.118 17 E HA -0.242 4.563 4.350 0.759 0.000 0.195 17 E C 1.794 178.285 176.600 -0.182 0.000 0.992 17 E CA 1.745 58.071 56.400 -0.123 0.000 0.804 17 E CB -0.987 28.706 29.700 -0.011 0.000 0.741 17 E HN 0.743 nan 8.360 nan 0.000 0.458 18 D N -0.781 119.493 120.400 -0.211 0.000 2.097 18 D HA -0.084 5.011 4.640 0.759 0.000 0.195 18 D C 1.821 177.953 176.300 -0.280 0.000 0.989 18 D CA 1.382 55.203 54.000 -0.299 0.000 0.827 18 D CB -0.237 40.160 40.800 -0.672 0.000 0.966 18 D HN 0.519 nan 8.370 nan 0.000 0.456 19 F N 0.853 120.773 119.950 -0.051 0.000 2.325 19 F HA -0.070 4.913 4.527 0.759 0.000 0.299 19 F C 2.630 178.098 175.800 -0.554 0.000 1.090 19 F CA 0.440 58.352 58.000 -0.146 0.000 1.392 19 F CB -0.373 38.724 39.000 0.162 0.000 1.053 19 F HN -0.142 nan 8.300 nan 0.000 0.521 20 Q N 1.112 120.695 119.800 -0.361 0.000 2.170 20 Q HA -0.163 4.632 4.340 0.759 0.000 0.203 20 Q C 1.873 177.682 176.000 -0.319 0.000 0.976 20 Q CA 1.652 57.179 55.803 -0.460 0.000 0.858 20 Q CB -0.185 28.286 28.738 -0.444 0.000 0.907 20 Q HN 0.278 nan 8.270 nan 0.000 0.433 21 K N -0.905 119.331 120.400 -0.273 0.000 2.057 21 K HA -0.083 4.692 4.320 0.759 0.000 0.206 21 K C 1.951 178.275 176.600 -0.459 0.000 1.050 21 K CA 1.422 57.578 56.287 -0.218 0.000 0.935 21 K CB -0.009 32.451 32.500 -0.066 0.000 0.715 21 K HN 0.088 nan 8.250 nan 0.000 0.439 22 V N 0.620 120.078 119.914 -0.759 0.000 2.307 22 V HA -0.260 4.315 4.120 0.759 0.000 0.245 22 V C 2.031 177.796 176.094 -0.548 0.000 1.045 22 V CA 1.594 63.307 62.300 -0.978 0.000 1.024 22 V CB -0.651 30.609 31.823 -0.938 0.000 0.651 22 V HN 0.250 nan 8.190 nan 0.000 0.449 23 Y N 1.943 121.841 120.300 -0.669 0.000 2.069 23 Y HA -0.355 4.649 4.550 0.758 0.000 0.278 23 Y C 2.375 178.075 175.900 -0.334 0.000 1.175 23 Y CA 2.398 60.153 58.100 -0.575 0.000 1.134 23 Y CB -0.727 37.241 38.460 -0.820 0.000 0.965 23 Y HN 0.351 nan 8.280 nan 0.000 0.498 24 N N -0.316 118.373 118.700 -0.017 0.000 2.166 24 N HA -0.183 5.012 4.740 0.759 0.000 0.186 24 N C 1.970 177.445 175.510 -0.057 0.000 1.019 24 N CA 0.741 53.807 53.050 0.026 0.000 0.856 24 N CB -0.336 38.170 38.487 0.032 0.000 0.993 24 N HN 0.493 nan 8.380 nan 0.000 0.426 25 A N 1.403 124.171 122.820 -0.086 0.000 1.902 25 A HA -0.108 4.667 4.320 0.759 0.000 0.217 25 A C 2.118 179.641 177.584 -0.103 0.000 1.181 25 A CA 1.004 53.019 52.037 -0.036 0.000 0.623 25 A CB -0.605 18.464 19.000 0.115 0.000 0.818 25 A HN 0.176 nan 8.150 nan 0.000 0.443 26 I N -0.177 120.292 120.570 -0.167 0.000 2.163 26 I HA -0.298 4.327 4.170 0.759 0.000 0.243 26 I C 2.964 179.045 176.117 -0.060 0.000 1.085 26 I CA 1.199 62.437 61.300 -0.104 0.000 1.347 26 I CB -0.366 37.520 38.000 -0.190 0.000 1.044 26 I HN 0.350 nan 8.210 nan 0.000 0.408 27 A N 0.725 123.424 122.820 -0.201 0.000 1.930 27 A HA -0.124 4.651 4.320 0.759 0.000 0.217 27 A C 2.294 179.865 177.584 -0.022 0.000 1.175 27 A CA 1.353 53.297 52.037 -0.154 0.000 0.627 27 A CB -0.783 18.096 19.000 -0.202 0.000 0.815 27 A HN 0.380 nan 8.150 nan 0.000 0.443 28 L N -0.852 120.361 121.223 -0.017 0.000 2.093 28 L HA -0.132 4.663 4.340 0.759 0.000 0.208 28 L C 2.591 179.472 176.870 0.018 0.000 1.085 28 L CA 1.689 56.534 54.840 0.008 0.000 0.755 28 L CB -0.290 41.769 42.059 -0.001 0.000 0.904 28 L HN 0.417 nan 8.230 nan 0.000 0.435 29 K N 0.485 120.883 120.400 -0.003 0.000 2.097 29 K HA -0.132 4.643 4.320 0.759 0.000 0.205 29 K C 2.154 178.882 176.600 0.213 0.000 1.050 29 K CA 0.935 57.208 56.287 -0.024 0.000 0.938 29 K CB 0.021 32.306 32.500 -0.360 0.000 0.718 29 K HN 0.222 nan 8.250 nan 0.000 0.442 30 L N 0.607 122.012 121.223 0.303 0.000 2.042 30 L HA -0.202 4.593 4.340 0.759 0.000 0.210 30 L C 2.819 179.792 176.870 0.172 0.000 1.076 30 L CA 1.371 56.354 54.840 0.239 0.000 0.749 30 L CB -0.373 41.734 42.059 0.080 0.000 0.893 30 L HN 0.255 nan 8.230 nan 0.000 0.432 31 R N -0.226 120.345 120.500 0.118 0.000 2.075 31 R HA -0.180 4.615 4.340 0.759 0.000 0.232 31 R C 2.412 178.780 176.300 0.113 0.000 1.126 31 R CA 1.731 57.891 56.100 0.101 0.000 0.963 31 R CB -0.087 30.256 30.300 0.072 0.000 0.858 31 R HN 0.221 nan 8.270 nan 0.000 0.435 32 E N 0.705 120.967 120.200 0.103 0.000 2.072 32 E HA -0.109 4.696 4.350 0.759 0.000 0.190 32 E C -0.056 176.619 176.600 0.125 0.000 0.982 32 E CA 1.320 57.774 56.400 0.090 0.000 0.803 32 E CB -0.216 29.511 29.700 0.045 0.000 0.755 32 E HN 0.390 nan 8.360 nan 0.000 0.453 33 D N 1.792 122.300 120.400 0.180 0.000 2.845 33 D HA 0.064 5.159 4.640 0.759 0.000 0.235 33 D C 0.334 176.805 176.300 0.285 0.000 1.158 33 D CA 0.367 54.519 54.000 0.253 0.000 0.990 33 D CB 0.139 41.153 40.800 0.355 0.000 1.094 33 D HN 0.524 nan 8.370 nan 0.000 0.486 34 D N -0.760 119.754 120.400 0.190 0.000 2.355 34 D HA -0.116 4.979 4.640 0.759 0.000 0.218 34 D C 1.363 177.694 176.300 0.051 0.000 1.004 34 D CA 0.373 54.478 54.000 0.177 0.000 0.880 34 D CB -0.017 40.909 40.800 0.211 0.000 0.911 34 D HN 0.363 nan 8.370 nan 0.000 0.528 35 E N 0.441 120.578 120.200 -0.105 0.000 2.299 35 E HA -0.056 4.749 4.350 0.759 0.000 0.193 35 E C 0.580 176.905 176.600 -0.459 0.000 0.998 35 E CA -0.106 55.922 56.400 -0.619 0.000 0.851 35 E CB -1.035 28.419 29.700 -0.410 0.000 0.795 35 E HN 0.505 nan 8.360 nan 0.000 0.492 36 Y N 1.543 121.658 120.300 -0.309 0.000 2.811 36 Y HA 0.221 5.225 4.550 0.756 0.000 0.334 36 Y C 0.408 176.118 175.900 -0.318 0.000 1.247 36 Y CA 0.538 58.413 58.100 -0.375 0.000 1.526 36 Y CB 0.388 38.367 38.460 -0.802 0.000 1.284 36 Y HN 0.312 nan 8.280 nan 0.000 0.586 37 D N 4.532 124.335 120.400 -0.995 0.000 2.737 37 D HA -0.307 4.788 4.640 0.759 0.000 0.238 37 D C -0.355 175.752 176.300 -0.321 0.000 1.157 37 D CA 1.588 55.144 54.000 -0.740 0.000 0.694 37 D CB -1.605 38.652 40.800 -0.904 0.000 1.021 37 D HN 0.916 nan 8.370 nan 0.000 0.420 38 N N -0.136 118.418 118.700 -0.243 0.000 2.725 38 N HA -0.298 4.897 4.740 0.759 0.000 0.251 38 N C -0.150 175.407 175.510 0.078 0.000 1.031 38 N CA 0.825 53.839 53.050 -0.060 0.000 0.720 38 N CB -1.282 37.204 38.487 -0.003 0.000 0.930 38 N HN 0.559 nan 8.380 nan 0.000 0.543 39 Y N -3.894 116.378 120.300 -0.047 0.000 4.668 39 Y HA -0.339 4.666 4.550 0.759 0.000 0.234 39 Y C 1.437 177.335 175.900 -0.003 0.000 1.056 39 Y CA 0.790 58.886 58.100 -0.006 0.000 2.025 39 Y CB -1.892 36.572 38.460 0.006 0.000 1.613 39 Y HN 0.454 nan 8.280 nan 0.000 0.653 40 I N -0.147 120.449 120.570 0.043 0.000 2.315 40 I HA -0.031 4.595 4.170 0.759 0.000 0.248 40 I C 1.751 177.907 176.117 0.064 0.000 1.117 40 I CA 1.385 62.708 61.300 0.038 0.000 1.404 40 I CB -0.511 37.485 38.000 -0.008 0.000 1.071 40 I HN 0.535 nan 8.210 nan 0.000 0.419 41 G N -0.458 108.378 108.800 0.061 0.000 2.756 41 G HA2 -0.285 4.130 3.960 0.759 0.000 0.678 41 G HA3 -0.285 4.130 3.960 0.759 0.000 0.678 41 G C -0.290 174.683 174.900 0.123 0.000 1.349 41 G CA -0.363 44.808 45.100 0.117 0.000 0.847 41 G HN 0.150 nan 8.290 nan 0.000 0.548 42 Y N 1.598 121.895 120.300 -0.005 0.000 2.490 42 Y HA 0.256 5.260 4.550 0.756 0.000 0.281 42 Y C 2.680 178.417 175.900 -0.272 0.000 1.174 42 Y CA 1.352 59.289 58.100 -0.273 0.000 1.295 42 Y CB 0.234 38.223 38.460 -0.784 0.000 1.062 42 Y HN 0.796 nan 8.280 nan 0.000 0.522 43 G N 1.484 110.269 108.800 -0.024 0.000 2.480 43 G HA2 -0.235 4.180 3.960 0.759 0.000 0.216 43 G HA3 -0.235 4.180 3.960 0.759 0.000 0.216 43 G C -0.576 174.317 174.900 -0.011 0.000 1.200 43 G CA 0.852 45.925 45.100 -0.044 0.000 0.782 43 G HN 0.263 nan 8.290 nan 0.000 0.554 44 P HA -0.080 nan 4.420 nan 0.000 0.215 44 P C 2.149 179.486 177.300 0.062 0.000 1.157 44 P CA 0.887 64.018 63.100 0.051 0.000 0.868 44 P CB -0.176 31.558 31.700 0.057 0.000 0.788 45 V N -0.628 119.327 119.914 0.067 0.000 2.490 45 V HA -0.195 4.380 4.120 0.759 0.000 0.250 45 V C 2.090 178.184 176.094 0.001 0.000 1.061 45 V CA 1.566 63.897 62.300 0.052 0.000 1.064 45 V CB -1.066 30.809 31.823 0.086 0.000 0.670 45 V HN 0.016 nan 8.190 nan 0.000 0.461 46 L N -0.935 120.263 121.223 -0.041 0.000 2.141 46 L HA -0.105 4.690 4.340 0.759 0.000 0.209 46 L C 2.440 179.347 176.870 0.062 0.000 1.094 46 L CA 1.177 55.989 54.840 -0.047 0.000 0.763 46 L CB -0.545 41.427 42.059 -0.146 0.000 0.908 46 L HN 0.240 nan 8.230 nan 0.000 0.437 47 V N -0.200 119.771 119.914 0.095 0.000 2.358 47 V HA -0.260 4.316 4.120 0.759 0.000 0.246 47 V C 2.626 178.891 176.094 0.284 0.000 1.047 47 V CA 1.690 64.115 62.300 0.209 0.000 1.035 47 V CB -0.637 31.259 31.823 0.122 0.000 0.658 47 V HN 0.444 nan 8.190 nan 0.000 0.452 48 R N -0.284 120.329 120.500 0.189 0.000 2.092 48 R HA -0.152 4.643 4.340 0.759 0.000 0.231 48 R C 2.274 178.607 176.300 0.054 0.000 1.119 48 R CA 1.493 57.711 56.100 0.196 0.000 0.970 48 R CB -0.293 30.037 30.300 0.051 0.000 0.864 48 R HN 0.444 nan 8.270 nan 0.000 0.440 49 L N 0.720 121.928 121.223 -0.025 0.000 2.017 49 L HA -0.071 4.724 4.340 0.759 0.000 0.208 49 L C 2.242 179.095 176.870 -0.028 0.000 1.073 49 L CA 2.211 56.957 54.840 -0.156 0.000 0.745 49 L CB -0.728 41.199 42.059 -0.220 0.000 0.894 49 L HN 0.205 nan 8.230 nan 0.000 0.432 50 A N -0.512 122.395 122.820 0.144 0.000 1.933 50 A HA -0.272 4.503 4.320 0.759 0.000 0.218 50 A C 2.278 180.040 177.584 0.298 0.000 1.175 50 A CA 1.722 53.891 52.037 0.220 0.000 0.628 50 A CB -1.400 17.778 19.000 0.297 0.000 0.814 50 A HN 0.835 nan 8.150 nan 0.000 0.444 51 W N -0.071 121.372 121.300 0.239 0.000 2.379 51 W HA -0.179 4.945 4.660 0.773 0.000 0.307 51 W C 1.829 178.544 176.519 0.327 0.000 1.200 51 W CA 1.615 59.140 57.345 0.301 0.000 1.297 51 W CB -0.610 29.082 29.460 0.387 0.000 1.140 51 W HN 0.574 nan 8.180 nan 0.000 0.507 52 H N 1.006 119.904 119.070 -0.287 0.000 2.423 52 H HA -0.147 4.902 4.556 0.821 0.000 0.297 52 H C 2.199 177.393 175.328 -0.224 0.000 1.075 52 H CA 1.741 57.495 56.048 -0.489 0.000 1.342 52 H CB 0.071 29.616 29.762 -0.362 0.000 1.395 52 H HN 0.293 nan 8.280 nan 0.000 0.530 53 I N -1.605 118.970 120.570 0.008 0.000 2.928 53 I HA -0.042 4.583 4.170 0.759 0.000 0.266 53 I C 1.849 178.038 176.117 0.119 0.000 1.234 53 I CA 0.971 62.313 61.300 0.071 0.000 1.483 53 I CB 0.140 38.197 38.000 0.095 0.000 1.097 53 I HN -0.090 nan 8.210 nan 0.000 0.455 54 S N 1.069 116.840 115.700 0.118 0.000 2.456 54 S HA 0.219 5.144 4.470 0.759 0.000 0.224 54 S C 1.935 176.645 174.600 0.183 0.000 1.035 54 S CA 0.605 58.896 58.200 0.151 0.000 0.940 54 S CB -0.193 63.108 63.200 0.168 0.000 0.799 54 S HN 0.660 nan 8.310 nan 0.000 0.508 55 G N 1.899 110.735 108.800 0.059 0.000 2.848 55 G HA2 -0.061 4.354 3.960 0.759 0.000 0.208 55 G HA3 -0.061 4.354 3.960 0.759 0.000 0.208 55 G C 1.281 176.176 174.900 -0.009 0.000 1.152 55 G CA 1.125 46.218 45.100 -0.012 0.000 0.789 55 G HN 0.592 nan 8.290 nan 0.000 0.531 56 T N -3.539 111.034 114.554 0.032 0.000 3.118 56 T HA -0.022 4.783 4.350 0.759 0.000 0.260 56 T C 0.891 175.686 174.700 0.158 0.000 1.139 56 T CA -0.609 61.533 62.100 0.069 0.000 1.085 56 T CB -0.086 68.832 68.868 0.084 0.000 0.934 56 T HN 0.208 nan 8.240 nan 0.000 0.518 57 W N 3.035 124.346 121.300 0.017 0.000 2.170 57 W HA 0.395 5.499 4.660 0.741 0.000 0.342 57 W C -0.524 175.988 176.519 -0.011 0.000 1.294 57 W CA -0.477 56.883 57.345 0.026 0.000 1.246 57 W CB 0.362 29.848 29.460 0.043 0.000 1.156 57 W HN 0.027 nan 8.180 nan 0.000 0.572 58 D N 4.757 124.767 120.400 -0.651 0.000 2.505 58 D HA 0.085 5.181 4.640 0.759 0.000 0.250 58 D C 0.963 176.491 176.300 -1.286 0.000 1.164 58 D CA -0.441 53.136 54.000 -0.707 0.000 0.870 58 D CB 1.329 41.956 40.800 -0.289 0.000 1.160 58 D HN 0.575 nan 8.370 nan 0.000 0.549 59 K N 2.708 122.173 120.400 -1.559 0.000 2.280 59 K HA -0.183 4.593 4.320 0.759 0.000 0.202 59 K C 0.690 176.849 176.600 -0.734 0.000 1.047 59 K CA 1.197 56.628 56.287 -1.427 0.000 0.942 59 K CB -0.210 31.696 32.500 -0.991 0.000 0.739 59 K HN 0.427 nan 8.250 nan 0.000 0.457 60 H N 1.324 120.147 119.070 -0.412 0.000 2.423 60 H HA -0.064 4.939 4.556 0.744 0.000 0.297 60 H C 0.801 176.018 175.328 -0.185 0.000 1.075 60 H CA 1.639 57.546 56.048 -0.234 0.000 1.342 60 H CB 0.124 29.770 29.762 -0.193 0.000 1.395 60 H HN 0.672 nan 8.280 nan 0.000 0.530 61 D N -2.315 118.021 120.400 -0.107 0.000 2.539 61 D HA 0.015 5.110 4.640 0.759 0.000 0.232 61 D C 0.032 176.282 176.300 -0.084 0.000 1.256 61 D CA -0.215 53.739 54.000 -0.076 0.000 0.810 61 D CB -0.493 40.279 40.800 -0.048 0.000 1.090 61 D HN 0.079 nan 8.370 nan 0.000 0.519 62 N N 0.603 119.222 118.700 -0.134 0.000 2.725 62 N HA -0.177 5.018 4.740 0.759 0.000 0.249 62 N C -0.718 174.864 175.510 0.120 0.000 1.103 62 N CA 1.298 54.382 53.050 0.056 0.000 0.707 62 N CB -1.738 36.804 38.487 0.092 0.000 1.043 62 N HN 0.602 nan 8.380 nan 0.000 0.553 63 T N -2.956 111.616 114.554 0.030 0.000 2.874 63 T HA 0.681 5.487 4.350 0.759 0.000 0.281 63 T C 1.258 176.076 174.700 0.197 0.000 0.994 63 T CA 0.193 62.361 62.100 0.114 0.000 1.015 63 T CB 1.574 70.469 68.868 0.045 0.000 1.028 63 T HN 1.109 nan 8.240 nan 0.000 0.523 64 G N 0.026 108.965 108.800 0.232 0.000 2.645 64 G HA2 0.349 4.764 3.960 0.759 0.000 0.239 64 G HA3 0.349 4.764 3.960 0.759 0.000 0.239 64 G C 0.327 175.455 174.900 0.380 0.000 1.331 64 G CA 0.000 45.258 45.100 0.263 0.000 0.890 64 G HN 2.767 nan 8.290 nan 0.000 0.572 65 G N -2.865 106.145 108.800 0.350 0.000 2.707 65 G HA2 0.328 4.743 3.960 0.759 0.000 0.686 65 G HA3 0.328 4.743 3.960 0.759 0.000 0.686 65 G C 1.161 176.178 174.900 0.194 0.000 1.315 65 G CA 1.051 46.313 45.100 0.269 0.000 0.832 65 G HN 2.479 nan 8.290 nan 0.000 0.573 66 S N -0.879 114.898 115.700 0.128 0.000 2.447 66 S HA -0.118 4.807 4.470 0.759 0.000 0.233 66 S C 1.903 176.587 174.600 0.141 0.000 1.006 66 S CA 1.876 60.165 58.200 0.148 0.000 0.957 66 S CB -0.319 62.947 63.200 0.110 0.000 0.773 66 S HN 1.387 nan 8.310 nan 0.000 0.507 67 Y N 2.836 123.115 120.300 -0.035 0.000 2.114 67 Y HA -0.061 4.941 4.550 0.754 0.000 0.282 67 Y C 2.383 178.227 175.900 -0.093 0.000 1.165 67 Y CA 1.697 59.725 58.100 -0.119 0.000 1.148 67 Y CB -0.927 37.370 38.460 -0.271 0.000 0.972 67 Y HN 0.361 nan 8.280 nan 0.000 0.504 68 G N -1.619 107.220 108.800 0.065 0.000 2.813 68 G HA2 0.208 4.623 3.960 0.759 0.000 0.209 68 G HA3 0.208 4.623 3.960 0.759 0.000 0.209 68 G C 1.228 176.188 174.900 0.099 0.000 1.150 68 G CA 0.319 45.448 45.100 0.049 0.000 0.785 68 G HN 0.935 nan 8.290 nan 0.000 0.535 69 G N 0.258 109.146 108.800 0.147 0.000 2.198 69 G HA2 -0.311 4.104 3.960 0.759 0.000 0.260 69 G HA3 -0.311 4.104 3.960 0.759 0.000 0.260 69 G C 1.143 176.249 174.900 0.343 0.000 1.025 69 G CA 1.398 46.638 45.100 0.233 0.000 0.769 69 G HN 1.093 nan 8.290 nan 0.000 0.507 70 T N -3.277 111.492 114.554 0.359 0.000 3.118 70 T HA -0.004 4.801 4.350 0.759 0.000 0.260 70 T C 1.766 176.680 174.700 0.356 0.000 1.139 70 T CA 1.271 63.620 62.100 0.414 0.000 1.085 70 T CB -0.112 69.004 68.868 0.413 0.000 0.934 70 T HN 0.656 nan 8.240 nan 0.000 0.518 71 Y N 3.493 123.943 120.300 0.248 0.000 2.315 71 Y HA -0.195 4.806 4.550 0.751 0.000 0.288 71 Y C 2.446 178.407 175.900 0.103 0.000 1.154 71 Y CA 1.474 59.657 58.100 0.138 0.000 1.229 71 Y CB -0.305 38.130 38.460 -0.042 0.000 0.980 71 Y HN 0.293 nan 8.280 nan 0.000 0.540 72 R N -0.990 119.561 120.500 0.084 0.000 2.328 72 R HA -0.064 4.731 4.340 0.759 0.000 0.207 72 R C -0.585 175.427 176.300 -0.481 0.000 1.056 72 R CA 0.359 56.326 56.100 -0.221 0.000 1.016 72 R CB -0.761 29.490 30.300 -0.082 0.000 0.872 72 R HN 0.185 nan 8.270 nan 0.000 0.471 73 F N 0.988 120.888 119.950 -0.082 0.000 2.399 73 F HA 0.347 5.326 4.527 0.753 0.000 0.334 73 F C 1.772 177.500 175.800 -0.119 0.000 1.097 73 F CA -0.342 57.603 58.000 -0.091 0.000 1.076 73 F CB 1.461 40.454 39.000 -0.012 0.000 1.162 73 F HN -0.046 nan 8.300 nan 0.000 0.495 74 K N 2.624 123.077 120.400 0.088 0.000 2.089 74 K HA -0.236 4.539 4.320 0.759 0.000 0.210 74 K C 1.897 178.538 176.600 0.069 0.000 1.048 74 K CA 2.298 58.599 56.287 0.023 0.000 0.926 74 K CB -0.946 31.558 32.500 0.008 0.000 0.714 74 K HN 0.743 nan 8.250 nan 0.000 0.448 75 K N 0.080 120.528 120.400 0.081 0.000 2.097 75 K HA -0.182 4.593 4.320 0.759 0.000 0.205 75 K C 2.292 178.933 176.600 0.068 0.000 1.050 75 K CA 1.829 58.153 56.287 0.062 0.000 0.938 75 K CB -0.058 32.470 32.500 0.048 0.000 0.718 75 K HN 0.630 nan 8.250 nan 0.000 0.442 76 E N -0.507 119.747 120.200 0.089 0.000 2.086 76 E HA -0.141 4.664 4.350 0.759 0.000 0.190 76 E C 1.807 178.414 176.600 0.011 0.000 0.975 76 E CA 0.444 56.895 56.400 0.085 0.000 0.813 76 E CB -0.179 29.612 29.700 0.152 0.000 0.768 76 E HN 0.341 nan 8.360 nan 0.000 0.457 77 F N 1.876 121.618 119.950 -0.346 0.000 2.192 77 F HA -0.147 4.836 4.527 0.760 0.000 0.301 77 F C 1.226 176.899 175.800 -0.212 0.000 1.079 77 F CA 1.779 59.434 58.000 -0.574 0.000 1.303 77 F CB 0.008 38.602 39.000 -0.678 0.000 1.024 77 F HN 0.042 nan 8.300 nan 0.000 0.494 78 N N -0.413 118.315 118.700 0.046 0.000 2.268 78 N HA -0.040 5.155 4.740 0.759 0.000 0.204 78 N C -0.437 175.080 175.510 0.011 0.000 1.124 78 N CA -0.173 52.893 53.050 0.025 0.000 0.838 78 N CB -0.111 38.418 38.487 0.070 0.000 0.994 78 N HN 0.099 nan 8.380 nan 0.000 0.489 79 D N 1.628 122.038 120.400 0.016 0.000 2.487 79 D HA -0.010 5.085 4.640 0.759 0.000 0.243 79 D C -1.457 174.857 176.300 0.023 0.000 1.154 79 D CA -1.710 52.306 54.000 0.027 0.000 0.876 79 D CB 1.108 41.932 40.800 0.039 0.000 1.161 79 D HN 0.034 nan 8.370 nan 0.000 0.478 80 P HA -0.132 nan 4.420 nan 0.000 0.217 80 P C 1.143 178.474 177.300 0.051 0.000 1.151 80 P CA 1.106 64.224 63.100 0.030 0.000 0.849 80 P CB 0.203 31.920 31.700 0.028 0.000 0.787 81 S N -1.135 114.597 115.700 0.054 0.000 2.469 81 S HA -0.069 4.856 4.470 0.759 0.000 0.238 81 S C 1.298 176.008 174.600 0.184 0.000 0.998 81 S CA 0.899 59.153 58.200 0.089 0.000 0.957 81 S CB -0.716 62.477 63.200 -0.012 0.000 0.764 81 S HN 0.232 nan 8.310 nan 0.000 0.514 82 N N 1.249 120.028 118.700 0.132 0.000 2.235 82 N HA 0.300 5.495 4.740 0.759 0.000 0.209 82 N C -0.015 175.512 175.510 0.030 0.000 1.122 82 N CA -0.040 53.100 53.050 0.151 0.000 0.845 82 N CB 0.230 38.818 38.487 0.169 0.000 1.004 82 N HN 0.296 nan 8.380 nan 0.000 0.499 83 A N -0.192 122.642 122.820 0.023 0.000 2.520 83 A HA 0.468 5.243 4.320 0.759 0.000 0.245 83 A C 1.472 179.042 177.584 -0.024 0.000 1.072 83 A CA 0.838 52.864 52.037 -0.017 0.000 0.761 83 A CB -0.223 18.782 19.000 0.008 0.000 1.004 83 A HN 0.430 nan 8.150 nan 0.000 0.499 84 G N 1.082 109.848 108.800 -0.057 0.000 2.308 84 G HA2 -0.252 4.163 3.960 0.759 0.000 0.221 84 G HA3 -0.252 4.163 3.960 0.759 0.000 0.221 84 G C 0.872 175.747 174.900 -0.042 0.000 1.032 84 G CA 0.327 45.390 45.100 -0.061 0.000 0.623 84 G HN 0.778 nan 8.290 nan 0.000 0.506 85 L N 1.000 122.184 121.223 -0.066 0.000 2.465 85 L HA 0.005 4.800 4.340 0.759 0.000 0.224 85 L C 2.864 179.735 176.870 0.002 0.000 1.145 85 L CA 1.509 56.308 54.840 -0.068 0.000 0.834 85 L CB -0.337 41.632 42.059 -0.150 0.000 0.944 85 L HN 0.326 nan 8.230 nan 0.000 0.451 86 Q N 0.010 119.769 119.800 -0.069 0.000 2.197 86 Q HA -0.210 4.585 4.340 0.759 0.000 0.207 86 Q C 1.922 178.053 176.000 0.219 0.000 0.984 86 Q CA 1.477 57.295 55.803 0.025 0.000 0.869 86 Q CB -0.319 28.383 28.738 -0.059 0.000 0.906 86 Q HN 0.474 nan 8.270 nan 0.000 0.426 87 N N -0.333 118.459 118.700 0.154 0.000 2.188 87 N HA -0.094 5.101 4.740 0.759 0.000 0.184 87 N C 1.775 177.404 175.510 0.198 0.000 1.018 87 N CA 1.403 54.571 53.050 0.196 0.000 0.858 87 N CB -0.386 38.209 38.487 0.180 0.000 0.989 87 N HN 0.425 nan 8.380 nan 0.000 0.426 88 G N 0.259 109.142 108.800 0.138 0.000 2.402 88 G HA2 -0.219 4.196 3.960 0.759 0.000 0.216 88 G HA3 -0.219 4.196 3.960 0.759 0.000 0.216 88 G C 1.380 176.389 174.900 0.181 0.000 1.162 88 G CA 0.062 45.216 45.100 0.090 0.000 0.777 88 G HN 0.266 nan 8.290 nan 0.000 0.539 89 F N 1.864 121.885 119.950 0.119 0.000 2.134 89 F HA -0.052 4.930 4.527 0.758 0.000 0.299 89 F C 2.884 178.813 175.800 0.214 0.000 1.097 89 F CA 1.936 60.078 58.000 0.237 0.000 1.264 89 F CB 0.004 39.286 39.000 0.471 0.000 1.001 89 F HN 0.040 nan 8.300 nan 0.000 0.479 90 K N -0.062 120.543 120.400 0.343 0.000 2.097 90 K HA -0.175 4.600 4.320 0.759 0.000 0.205 90 K C 1.836 178.424 176.600 -0.021 0.000 1.050 90 K CA 1.321 57.708 56.287 0.165 0.000 0.938 90 K CB -1.382 31.244 32.500 0.210 0.000 0.718 90 K HN 0.547 nan 8.250 nan 0.000 0.442 91 F N 1.256 121.070 119.950 -0.227 0.000 2.095 91 F HA -0.086 4.897 4.527 0.760 0.000 0.298 91 F C 1.715 177.331 175.800 -0.306 0.000 1.104 91 F CA 1.601 59.335 58.000 -0.444 0.000 1.232 91 F CB -0.178 38.381 39.000 -0.735 0.000 0.987 91 F HN -0.025 nan 8.300 nan 0.000 0.475 92 L N -0.219 120.984 121.223 -0.033 0.000 2.478 92 L HA -0.072 4.723 4.340 0.759 0.000 0.223 92 L C 2.258 178.987 176.870 -0.234 0.000 1.140 92 L CA 0.576 55.345 54.840 -0.117 0.000 0.842 92 L CB -0.770 41.289 42.059 -0.000 0.000 0.953 92 L HN 0.012 nan 8.230 nan 0.000 0.452 93 E N 0.454 120.484 120.200 -0.284 0.000 2.038 93 E HA -0.171 4.634 4.350 0.759 0.000 0.195 93 E C -0.407 176.089 176.600 -0.173 0.000 1.000 93 E CA 1.578 57.831 56.400 -0.244 0.000 0.803 93 E CB -1.610 27.969 29.700 -0.201 0.000 0.750 93 E HN 0.572 nan 8.360 nan 0.000 0.448 94 P HA -0.050 nan 4.420 nan 0.000 0.220 94 P C 1.425 178.621 177.300 -0.173 0.000 1.148 94 P CA 1.022 64.008 63.100 -0.191 0.000 0.803 94 P CB -0.178 31.384 31.700 -0.230 0.000 0.782 95 I N -0.448 120.012 120.570 -0.183 0.000 2.252 95 I HA -0.200 4.425 4.170 0.759 0.000 0.245 95 I C 2.597 178.720 176.117 0.010 0.000 1.102 95 I CA 1.499 62.751 61.300 -0.080 0.000 1.385 95 I CB -1.881 36.034 38.000 -0.141 0.000 1.064 95 I HN 0.116 nan 8.210 nan 0.000 0.414 96 H N 1.332 120.301 119.070 -0.168 0.000 2.387 96 H HA -0.178 4.833 4.556 0.758 0.000 0.299 96 H C 2.338 177.554 175.328 -0.187 0.000 1.090 96 H CA 1.924 57.857 56.048 -0.191 0.000 1.332 96 H CB 0.387 30.021 29.762 -0.214 0.000 1.386 96 H HN 0.323 nan 8.280 nan 0.000 0.516 97 K N 1.156 121.516 120.400 -0.067 0.000 2.097 97 K HA -0.169 4.606 4.320 0.759 0.000 0.206 97 K C 1.842 178.327 176.600 -0.192 0.000 1.049 97 K CA 1.692 57.895 56.287 -0.140 0.000 0.933 97 K CB -0.525 31.893 32.500 -0.135 0.000 0.717 97 K HN 0.619 nan 8.250 nan 0.000 0.442 98 E N -1.610 118.428 120.200 -0.269 0.000 2.158 98 E HA 0.004 4.809 4.350 0.759 0.000 0.191 98 E C -0.436 175.696 176.600 -0.780 0.000 0.982 98 E CA 0.467 56.543 56.400 -0.540 0.000 0.823 98 E CB 0.091 29.359 29.700 -0.720 0.000 0.766 98 E HN 0.584 nan 8.360 nan 0.000 0.468 99 F N 0.734 120.547 119.950 -0.228 0.000 2.471 99 F HA 0.314 5.296 4.527 0.759 0.000 0.318 99 F C -1.931 173.536 175.800 -0.554 0.000 1.308 99 F CA -2.133 55.573 58.000 -0.490 0.000 1.162 99 F CB 1.607 40.142 39.000 -0.776 0.000 1.383 99 F HN -0.007 nan 8.300 nan 0.000 0.552 100 P HA -0.129 nan 4.420 nan 0.000 0.234 100 P C 1.293 178.588 177.300 -0.008 0.000 1.167 100 P CA 1.039 64.085 63.100 -0.089 0.000 0.763 100 P CB -0.075 31.582 31.700 -0.072 0.000 0.835 101 W N -0.600 120.763 121.300 0.105 0.000 2.770 101 W HA 0.232 5.348 4.660 0.759 0.000 0.256 101 W C 0.697 177.286 176.519 0.117 0.000 1.291 101 W CA -0.515 56.879 57.345 0.082 0.000 1.396 101 W CB -1.132 28.357 29.460 0.047 0.000 1.114 101 W HN -0.158 nan 8.180 nan 0.000 0.637 102 I N 3.800 124.164 120.570 -0.343 0.000 2.575 102 I HA 0.041 4.666 4.170 0.759 0.000 0.285 102 I C 1.131 177.262 176.117 0.025 0.000 1.085 102 I CA -0.130 61.060 61.300 -0.184 0.000 1.403 102 I CB 1.166 38.791 38.000 -0.625 0.000 1.409 102 I HN -0.120 nan 8.210 nan 0.000 0.557 103 S N 4.273 120.018 115.700 0.075 0.000 2.593 103 S HA 0.124 5.049 4.470 0.759 0.000 0.269 103 S C 0.966 175.452 174.600 -0.189 0.000 1.334 103 S CA -0.387 57.814 58.200 0.001 0.000 1.015 103 S CB 1.552 64.737 63.200 -0.024 0.000 0.912 103 S HN 0.728 nan 8.310 nan 0.000 0.541 104 S N 2.023 117.593 115.700 -0.218 0.000 2.355 104 S HA 0.011 4.937 4.470 0.759 0.000 0.222 104 S C 2.171 176.290 174.600 -0.801 0.000 1.031 104 S CA 1.189 59.032 58.200 -0.595 0.000 0.993 104 S CB -1.201 61.789 63.200 -0.350 0.000 0.859 104 S HN 0.956 nan 8.310 nan 0.000 0.453 105 G N 1.779 110.389 108.800 -0.317 0.000 2.440 105 G HA2 -0.248 4.167 3.960 0.759 0.000 0.218 105 G HA3 -0.248 4.167 3.960 0.759 0.000 0.218 105 G C 1.038 175.930 174.900 -0.015 0.000 1.154 105 G CA 1.164 46.207 45.100 -0.095 0.000 0.767 105 G HN 0.374 nan 8.290 nan 0.000 0.552 106 D N -0.079 120.327 120.400 0.011 0.000 2.117 106 D HA -0.085 5.010 4.640 0.759 0.000 0.197 106 D C 2.373 178.763 176.300 0.149 0.000 0.987 106 D CA 0.509 54.693 54.000 0.307 0.000 0.829 106 D CB -0.342 40.703 40.800 0.407 0.000 0.961 106 D HN 0.227 nan 8.370 nan 0.000 0.460 107 L N -0.007 121.094 121.223 -0.203 0.000 2.017 107 L HA -0.132 4.663 4.340 0.759 0.000 0.208 107 L C 1.920 178.721 176.870 -0.116 0.000 1.073 107 L CA 1.539 56.185 54.840 -0.322 0.000 0.745 107 L CB -0.623 41.042 42.059 -0.657 0.000 0.894 107 L HN -0.100 nan 8.230 nan 0.000 0.432 108 F N -0.233 119.704 119.950 -0.021 0.000 2.146 108 F HA -0.126 4.857 4.527 0.760 0.000 0.298 108 F C 2.889 178.714 175.800 0.041 0.000 1.096 108 F CA 1.078 59.083 58.000 0.008 0.000 1.275 108 F CB -1.817 37.210 39.000 0.044 0.000 1.008 108 F HN 0.317 nan 8.300 nan 0.000 0.480 109 S N 0.285 116.154 115.700 0.283 0.000 2.383 109 S HA -0.140 4.785 4.470 0.759 0.000 0.227 109 S C 1.996 176.702 174.600 0.176 0.000 1.026 109 S CA 0.881 59.248 58.200 0.278 0.000 0.981 109 S CB -1.020 62.404 63.200 0.373 0.000 0.818 109 S HN 0.271 nan 8.310 nan 0.000 0.472 110 L N 2.784 123.993 121.223 -0.022 0.000 2.141 110 L HA 0.220 5.015 4.340 0.759 0.000 0.209 110 L C 2.369 179.089 176.870 -0.250 0.000 1.094 110 L CA 1.709 56.256 54.840 -0.489 0.000 0.763 110 L CB -1.367 40.191 42.059 -0.834 0.000 0.908 110 L HN 0.393 nan 8.230 nan 0.000 0.437 111 G N -1.030 107.705 108.800 -0.110 0.000 2.422 111 G HA2 -0.211 4.204 3.960 0.759 0.000 0.218 111 G HA3 -0.211 4.204 3.960 0.759 0.000 0.218 111 G C 1.489 176.379 174.900 -0.017 0.000 1.146 111 G CA 0.577 45.633 45.100 -0.073 0.000 0.769 111 G HN 0.572 nan 8.290 nan 0.000 0.547 112 G N 0.250 109.114 108.800 0.107 0.000 2.394 112 G HA2 -0.068 4.347 3.960 0.759 0.000 0.215 112 G HA3 -0.068 4.347 3.960 0.759 0.000 0.215 112 G C 1.767 176.842 174.900 0.290 0.000 1.165 112 G CA 1.038 46.292 45.100 0.257 0.000 0.784 112 G HN 0.297 nan 8.290 nan 0.000 0.535 113 V N 1.266 121.339 119.914 0.265 0.000 2.287 113 V HA -0.213 4.362 4.120 0.759 0.000 0.248 113 V C 3.183 179.351 176.094 0.124 0.000 1.053 113 V CA 2.447 64.899 62.300 0.254 0.000 1.027 113 V CB -0.996 30.964 31.823 0.227 0.000 0.646 113 V HN 0.392 nan 8.190 nan 0.000 0.447 114 T N 0.371 114.894 114.554 -0.052 0.000 2.708 114 T HA -0.184 4.621 4.350 0.759 0.000 0.266 114 T C 2.065 176.643 174.700 -0.204 0.000 1.037 114 T CA 1.682 63.584 62.100 -0.331 0.000 1.146 114 T CB -0.496 67.953 68.868 -0.699 0.000 0.865 114 T HN 0.581 nan 8.240 nan 0.000 0.435 115 A N 1.068 123.810 122.820 -0.129 0.000 1.877 115 A HA -0.067 4.708 4.320 0.759 0.000 0.216 115 A C 2.617 180.157 177.584 -0.073 0.000 1.186 115 A CA 1.527 53.507 52.037 -0.095 0.000 0.620 115 A CB -1.141 17.818 19.000 -0.069 0.000 0.822 115 A HN 0.341 nan 8.150 nan 0.000 0.443 116 V N 0.133 119.989 119.914 -0.097 0.000 2.255 116 V HA -0.355 4.220 4.120 0.759 0.000 0.247 116 V C 2.694 178.653 176.094 -0.225 0.000 1.051 116 V CA 2.403 64.542 62.300 -0.269 0.000 1.018 116 V CB -0.974 30.577 31.823 -0.453 0.000 0.641 116 V HN 0.654 nan 8.190 nan 0.000 0.445 117 Q N -0.827 118.925 119.800 -0.079 0.000 2.119 117 Q HA -0.183 4.613 4.340 0.759 0.000 0.201 117 Q C 2.294 178.324 176.000 0.050 0.000 0.972 117 Q CA 1.186 56.995 55.803 0.010 0.000 0.847 117 Q CB -0.171 28.689 28.738 0.202 0.000 0.903 117 Q HN 0.601 nan 8.270 nan 0.000 0.433 118 E N 0.413 120.634 120.200 0.034 0.000 2.208 118 E HA -0.056 4.749 4.350 0.759 0.000 0.193 118 E C 1.425 178.049 176.600 0.041 0.000 0.988 118 E CA 0.770 57.194 56.400 0.041 0.000 0.828 118 E CB 0.022 29.710 29.700 -0.020 0.000 0.763 118 E HN 0.432 nan 8.360 nan 0.000 0.478 119 M N 0.210 119.825 119.600 0.025 0.000 2.639 119 M HA 0.007 4.943 4.480 0.759 0.000 0.220 119 M C -0.274 176.087 176.300 0.101 0.000 1.155 119 M CA 0.393 55.731 55.300 0.064 0.000 1.003 119 M CB -0.045 32.602 32.600 0.078 0.000 1.725 119 M HN -0.033 nan 8.290 nan 0.000 0.489 120 Q N -1.456 118.395 119.800 0.084 0.000 2.493 120 Q HA -0.129 4.666 4.340 0.759 0.000 0.260 120 Q C 0.457 176.558 176.000 0.167 0.000 0.905 120 Q CA 0.250 56.133 55.803 0.134 0.000 1.140 120 Q CB -2.284 26.552 28.738 0.164 0.000 1.435 120 Q HN 0.741 nan 8.270 nan 0.000 0.581 121 G N 1.058 109.810 108.800 -0.080 0.000 2.535 121 G HA2 0.531 4.946 3.960 0.759 0.000 0.282 121 G HA3 0.531 4.946 3.960 0.759 0.000 0.282 121 G C -2.215 172.350 174.900 -0.557 0.000 1.350 121 G CA -0.757 43.978 45.100 -0.609 0.000 1.039 121 G HN 0.039 nan 8.290 nan 0.000 0.509 122 P HA 0.192 nan 4.420 nan 0.000 0.274 122 P C -0.605 176.578 177.300 -0.195 0.000 1.237 122 P CA -0.473 62.401 63.100 -0.377 0.000 0.793 122 P CB 0.773 32.202 31.700 -0.452 0.000 0.977 123 K N 1.665 122.043 120.400 -0.037 0.000 2.448 123 K HA 0.209 4.984 4.320 0.759 0.000 0.278 123 K C 0.198 176.802 176.600 0.008 0.000 1.009 123 K CA 0.080 56.370 56.287 0.005 0.000 0.995 123 K CB 0.039 32.554 32.500 0.025 0.000 0.917 123 K HN 0.408 nan 8.250 nan 0.000 0.481 124 I N 5.128 125.740 120.570 0.069 0.000 2.420 124 I HA 0.226 4.851 4.170 0.759 0.000 0.282 124 I C -2.323 173.875 176.117 0.135 0.000 1.019 124 I CA -2.947 58.422 61.300 0.115 0.000 1.130 124 I CB 0.989 39.126 38.000 0.229 0.000 1.262 124 I HN 0.132 nan 8.210 nan 0.000 0.454 125 P HA 0.033 nan 4.420 nan 0.000 0.266 125 P C -1.009 176.355 177.300 0.106 0.000 1.195 125 P CA 0.222 63.336 63.100 0.023 0.000 0.768 125 P CB 0.566 32.223 31.700 -0.071 0.000 0.838 126 W N 3.944 125.175 121.300 -0.116 0.000 2.998 126 W HA 0.459 5.572 4.660 0.754 0.000 0.335 126 W C -1.094 175.308 176.519 -0.194 0.000 1.110 126 W CA -0.618 56.695 57.345 -0.055 0.000 1.230 126 W CB 1.693 31.270 29.460 0.195 0.000 1.405 126 W HN 0.215 nan 8.180 nan 0.000 0.493 127 R N 4.358 124.244 120.500 -1.025 0.000 2.589 127 R HA 0.621 5.416 4.340 0.759 0.000 0.293 127 R C -0.062 175.311 176.300 -1.544 0.000 0.963 127 R CA -0.735 54.690 56.100 -1.126 0.000 0.905 127 R CB 1.247 30.953 30.300 -0.990 0.000 1.144 127 R HN 0.660 nan 8.270 nan 0.000 0.459 128 C N -0.738 117.888 119.300 -1.125 0.000 2.345 128 C HA 0.896 5.811 4.460 0.759 0.000 0.369 128 C C 1.345 176.187 174.990 -0.246 0.000 1.273 128 C CA 0.425 58.956 59.018 -0.812 0.000 2.310 128 C CB 0.492 27.902 27.740 -0.549 0.000 2.219 128 C HN 1.046 nan 8.230 nan 0.000 0.587 129 G N 0.382 109.140 108.800 -0.071 0.000 2.175 129 G HA2 -0.123 4.292 3.960 0.759 0.000 0.182 129 G HA3 -0.123 4.292 3.960 0.759 0.000 0.182 129 G C -0.010 174.834 174.900 -0.093 0.000 1.003 129 G CA -0.230 44.873 45.100 0.005 0.000 0.666 129 G HN 0.977 nan 8.290 nan 0.000 0.506 130 R N -0.244 120.150 120.500 -0.177 0.000 2.679 130 R HA 0.452 5.247 4.340 0.759 0.000 0.268 130 R C -0.031 175.943 176.300 -0.543 0.000 1.044 130 R CA 0.234 56.046 56.100 -0.480 0.000 1.105 130 R CB 1.029 31.156 30.300 -0.288 0.000 0.989 130 R HN 0.104 nan 8.270 nan 0.000 0.447 131 V N 2.701 122.001 119.914 -1.023 0.000 2.540 131 V HA 0.100 4.675 4.120 0.759 0.000 0.302 131 V C -0.549 175.326 176.094 -0.364 0.000 1.035 131 V CA -0.998 61.008 62.300 -0.489 0.000 0.873 131 V CB 1.941 33.611 31.823 -0.255 0.000 0.992 131 V HN 0.673 nan 8.190 nan 0.000 0.428 132 D N 3.155 123.476 120.400 -0.133 0.000 2.455 132 D HA 0.350 5.445 4.640 0.759 0.000 0.241 132 D C 0.529 176.864 176.300 0.058 0.000 1.138 132 D CA 0.514 54.499 54.000 -0.025 0.000 0.877 132 D CB 1.090 41.904 40.800 0.023 0.000 1.187 132 D HN 0.802 nan 8.370 nan 0.000 0.451 133 T N -0.701 113.937 114.554 0.139 0.000 2.942 133 T HA 0.717 5.522 4.350 0.759 0.000 0.289 133 T C -2.659 172.200 174.700 0.264 0.000 1.044 133 T CA -2.092 60.120 62.100 0.185 0.000 1.023 133 T CB 1.822 70.800 68.868 0.185 0.000 1.123 133 T HN -0.043 nan 8.240 nan 0.000 0.512 134 P HA 0.279 nan 4.420 nan 0.000 0.275 134 P C 0.751 177.925 177.300 -0.210 0.000 1.266 134 P CA -0.480 62.666 63.100 0.077 0.000 0.793 134 P CB 0.494 32.200 31.700 0.009 0.000 1.074 135 E N 0.630 120.385 120.200 -0.741 0.000 2.160 135 E HA -0.243 4.562 4.350 0.759 0.000 0.195 135 E C 0.964 177.238 176.600 -0.543 0.000 0.991 135 E CA 1.401 56.953 56.400 -1.414 0.000 0.810 135 E CB -0.242 28.704 29.700 -1.256 0.000 0.742 135 E HN 0.456 nan 8.360 nan 0.000 0.466 136 D N -0.538 119.696 120.400 -0.276 0.000 2.363 136 D HA -0.110 4.985 4.640 0.759 0.000 0.226 136 D C 1.468 177.734 176.300 -0.058 0.000 1.020 136 D CA 1.205 55.124 54.000 -0.136 0.000 0.892 136 D CB -0.403 40.347 40.800 -0.084 0.000 0.900 136 D HN 0.212 nan 8.370 nan 0.000 0.531 137 T N -3.692 110.845 114.554 -0.028 0.000 3.107 137 T HA 0.070 4.875 4.350 0.759 0.000 0.249 137 T C 0.693 175.453 174.700 0.099 0.000 1.096 137 T CA -0.346 61.794 62.100 0.067 0.000 1.012 137 T CB -0.707 68.241 68.868 0.132 0.000 0.977 137 T HN -0.090 nan 8.240 nan 0.000 0.527 138 T N 5.691 120.283 114.554 0.063 0.000 2.888 138 T HA 0.293 5.099 4.350 0.759 0.000 0.301 138 T C -2.324 172.432 174.700 0.093 0.000 1.001 138 T CA -0.831 61.343 62.100 0.123 0.000 1.147 138 T CB 0.837 69.772 68.868 0.111 0.000 0.931 138 T HN 0.312 nan 8.240 nan 0.000 0.541 139 P HA 0.256 nan 4.420 nan 0.000 0.275 139 P C -0.466 176.872 177.300 0.064 0.000 1.228 139 P CA -0.596 62.554 63.100 0.083 0.000 0.786 139 P CB 0.702 32.460 31.700 0.096 0.000 0.927 140 D N 1.085 121.511 120.400 0.044 0.000 2.378 140 D HA 0.071 5.166 4.640 0.759 0.000 0.238 140 D C 0.551 176.872 176.300 0.037 0.000 1.180 140 D CA 0.305 54.326 54.000 0.035 0.000 0.895 140 D CB 0.061 40.875 40.800 0.024 0.000 1.192 140 D HN 0.337 nan 8.370 nan 0.000 0.438 141 N N -0.326 118.394 118.700 0.033 0.000 2.344 141 N HA 0.274 5.469 4.740 0.759 0.000 0.236 141 N C 1.063 176.590 175.510 0.029 0.000 1.279 141 N CA 0.393 53.461 53.050 0.029 0.000 0.882 141 N CB 0.494 38.997 38.487 0.027 0.000 1.110 141 N HN 0.571 nan 8.380 nan 0.000 0.436 142 G N 0.070 108.887 108.800 0.027 0.000 2.184 142 G HA2 -0.236 4.179 3.960 0.759 0.000 0.206 142 G HA3 -0.236 4.179 3.960 0.759 0.000 0.206 142 G C 0.735 175.677 174.900 0.070 0.000 0.995 142 G CA -0.317 44.809 45.100 0.045 0.000 0.651 142 G HN 0.576 nan 8.290 nan 0.000 0.511 143 R N -0.571 119.961 120.500 0.053 0.000 2.280 143 R HA 0.392 5.187 4.340 0.759 0.000 0.195 143 R C 1.020 177.418 176.300 0.163 0.000 0.935 143 R CA 0.016 56.170 56.100 0.090 0.000 1.033 143 R CB 0.226 30.548 30.300 0.037 0.000 0.964 143 R HN 0.383 nan 8.270 nan 0.000 0.489 144 L N 2.274 123.508 121.223 0.019 0.000 2.421 144 L HA 0.334 5.130 4.340 0.759 0.000 0.263 144 L C -1.974 174.815 176.870 -0.135 0.000 1.122 144 L CA -2.199 52.572 54.840 -0.116 0.000 0.804 144 L CB 0.640 42.420 42.059 -0.464 0.000 1.150 144 L HN -0.134 nan 8.230 nan 0.000 0.457 145 P HA 0.174 nan 4.420 nan 0.000 0.281 145 P C -1.435 175.810 177.300 -0.091 0.000 1.249 145 P CA -0.591 62.156 63.100 -0.588 0.000 0.810 145 P CB 0.852 31.867 31.700 -1.142 0.000 1.008 146 D N 0.393 120.811 120.400 0.030 0.000 2.313 146 D HA 0.291 5.386 4.640 0.759 0.000 0.247 146 D C 0.886 177.180 176.300 -0.010 0.000 1.094 146 D CA -0.265 53.720 54.000 -0.025 0.000 0.925 146 D CB 1.006 41.693 40.800 -0.189 0.000 1.188 146 D HN 0.338 nan 8.370 nan 0.000 0.430 147 A N 1.235 124.075 122.820 0.034 0.000 2.303 147 A HA -0.026 4.749 4.320 0.759 0.000 0.217 147 A C 1.041 178.625 177.584 0.000 0.000 1.205 147 A CA 0.001 52.038 52.037 -0.000 0.000 0.875 147 A CB 0.088 19.004 19.000 -0.140 0.000 0.910 147 A HN 0.499 nan 8.150 nan 0.000 0.501 148 D N -0.356 120.065 120.400 0.034 0.000 2.339 148 D HA 0.034 5.129 4.640 0.759 0.000 0.217 148 D C 0.348 176.653 176.300 0.008 0.000 1.050 148 D CA 0.206 54.249 54.000 0.071 0.000 0.856 148 D CB 0.146 40.999 40.800 0.088 0.000 0.922 148 D HN 0.082 nan 8.370 nan 0.000 0.518 149 K N 0.915 121.275 120.400 -0.068 0.000 2.209 149 K HA 0.274 5.049 4.320 0.759 0.000 0.238 149 K C 0.405 177.071 176.600 0.110 0.000 1.028 149 K CA -0.494 55.745 56.287 -0.081 0.000 0.935 149 K CB 0.733 32.935 32.500 -0.496 0.000 1.162 149 K HN 0.158 nan 8.250 nan 0.000 0.485 150 D N -1.587 118.921 120.400 0.180 0.000 2.588 150 D HA 0.310 5.405 4.640 0.759 0.000 0.268 150 D C 0.735 177.215 176.300 0.300 0.000 1.176 150 D CA -0.578 53.558 54.000 0.226 0.000 1.080 150 D CB 0.183 41.096 40.800 0.188 0.000 1.186 150 D HN 0.305 nan 8.370 nan 0.000 0.619 151 A N -0.480 122.505 122.820 0.275 0.000 1.930 151 A HA 0.085 4.860 4.320 0.759 0.000 0.217 151 A C 2.047 179.826 177.584 0.325 0.000 1.175 151 A CA 1.981 54.233 52.037 0.358 0.000 0.627 151 A CB -1.500 17.678 19.000 0.297 0.000 0.815 151 A HN 0.656 nan 8.150 nan 0.000 0.443 152 G N -1.816 107.124 108.800 0.233 0.000 2.422 152 G HA2 -0.228 4.187 3.960 0.759 0.000 0.218 152 G HA3 -0.228 4.187 3.960 0.759 0.000 0.218 152 G C 1.505 176.555 174.900 0.250 0.000 1.140 152 G CA 1.143 46.358 45.100 0.191 0.000 0.775 152 G HN 0.627 nan 8.290 nan 0.000 0.545 153 Y N 1.197 121.608 120.300 0.186 0.000 2.145 153 Y HA -0.142 4.855 4.550 0.745 0.000 0.286 153 Y C 2.747 178.820 175.900 0.287 0.000 1.145 153 Y CA 1.726 59.947 58.100 0.202 0.000 1.148 153 Y CB -0.216 38.341 38.460 0.162 0.000 0.981 153 Y HN 0.032 nan 8.280 nan 0.000 0.507 154 V N 1.249 121.373 119.914 0.350 0.000 2.287 154 V HA -0.326 4.249 4.120 0.759 0.000 0.248 154 V C 2.552 178.924 176.094 0.463 0.000 1.053 154 V CA 2.378 64.919 62.300 0.401 0.000 1.027 154 V CB -0.796 31.298 31.823 0.451 0.000 0.646 154 V HN 0.407 nan 8.190 nan 0.000 0.447 155 R N -0.215 120.531 120.500 0.411 0.000 2.073 155 R HA -0.162 4.633 4.340 0.759 0.000 0.234 155 R C 2.373 178.819 176.300 0.243 0.000 1.134 155 R CA 2.157 58.472 56.100 0.359 0.000 0.952 155 R CB -0.538 29.886 30.300 0.208 0.000 0.850 155 R HN 0.508 nan 8.270 nan 0.000 0.433 156 T N 0.806 115.447 114.554 0.145 0.000 2.746 156 T HA -0.155 4.650 4.350 0.759 0.000 0.267 156 T C 1.300 176.007 174.700 0.010 0.000 1.039 156 T CA 1.440 63.581 62.100 0.067 0.000 1.142 156 T CB -0.377 68.518 68.868 0.044 0.000 0.866 156 T HN 0.290 nan 8.240 nan 0.000 0.444 157 F N 1.256 121.086 119.950 -0.199 0.000 2.065 157 F HA -0.121 4.339 4.527 -0.111 0.000 0.298 157 F C 1.650 177.358 175.800 -0.152 0.000 1.112 157 F CA 1.360 59.175 58.000 -0.308 0.000 1.212 157 F CB -0.516 38.129 39.000 -0.591 0.000 0.975 157 F HN 0.107 nan 8.300 nan 0.000 0.476 158 F N 0.812 120.799 119.950 0.062 0.000 2.502 158 F HA -0.093 4.971 4.527 0.895 0.000 0.298 158 F C 2.361 178.150 175.800 -0.018 0.000 1.111 158 F CA 1.033 59.060 58.000 0.046 0.000 1.445 158 F CB -0.764 38.356 39.000 0.201 0.000 1.081 158 F HN 0.093 nan 8.300 nan 0.000 0.558 159 Q N -0.271 119.600 119.800 0.117 0.000 2.181 159 Q HA -0.226 4.569 4.340 0.759 0.000 0.205 159 Q C 2.291 178.265 176.000 -0.043 0.000 0.980 159 Q CA 1.150 56.986 55.803 0.055 0.000 0.862 159 Q CB -0.264 28.501 28.738 0.044 0.000 0.905 159 Q HN 0.356 nan 8.270 nan 0.000 0.429 160 R N 0.556 120.960 120.500 -0.161 0.000 2.148 160 R HA -0.070 4.725 4.340 0.759 0.000 0.227 160 R C 1.299 177.456 176.300 -0.238 0.000 1.103 160 R CA 0.769 56.725 56.100 -0.241 0.000 0.983 160 R CB 0.090 30.187 30.300 -0.338 0.000 0.874 160 R HN 0.264 nan 8.270 nan 0.000 0.451 161 L N 0.642 121.843 121.223 -0.036 0.000 2.653 161 L HA 0.090 4.885 4.340 0.759 0.000 0.231 161 L C 0.194 177.314 176.870 0.416 0.000 1.153 161 L CA -0.199 54.832 54.840 0.319 0.000 0.933 161 L CB -0.155 42.129 42.059 0.376 0.000 1.175 161 L HN 0.235 nan 8.230 nan 0.000 0.473 162 N N 0.977 119.812 118.700 0.224 0.000 2.735 162 N HA -0.194 5.001 4.740 0.759 0.000 0.248 162 N C -0.444 175.181 175.510 0.191 0.000 1.083 162 N CA 0.753 53.922 53.050 0.197 0.000 0.703 162 N CB -0.385 38.266 38.487 0.274 0.000 1.005 162 N HN 0.110 nan 8.380 nan 0.000 0.550 163 M N 0.557 120.288 119.600 0.219 0.000 2.336 163 M HA 0.336 5.271 4.480 0.759 0.000 0.342 163 M C 0.738 177.124 176.300 0.144 0.000 1.128 163 M CA -0.694 54.712 55.300 0.176 0.000 1.016 163 M CB 1.416 34.139 32.600 0.206 0.000 1.665 163 M HN 0.341 nan 8.290 nan 0.000 0.445 164 N N 0.972 119.730 118.700 0.097 0.000 2.538 164 N HA 0.252 5.447 4.740 0.759 0.000 0.292 164 N C 0.098 175.677 175.510 0.116 0.000 1.262 164 N CA -0.385 52.724 53.050 0.099 0.000 0.976 164 N CB 0.411 38.942 38.487 0.073 0.000 1.161 164 N HN 0.356 nan 8.380 nan 0.000 0.598 165 D N -0.520 119.968 120.400 0.146 0.000 2.123 165 D HA -0.165 4.930 4.640 0.759 0.000 0.196 165 D C 1.709 178.126 176.300 0.194 0.000 0.992 165 D CA 1.336 55.491 54.000 0.258 0.000 0.833 165 D CB -0.174 40.737 40.800 0.186 0.000 0.954 165 D HN 0.640 nan 8.370 nan 0.000 0.455 166 R N 0.718 121.294 120.500 0.127 0.000 2.096 166 R HA -0.125 4.670 4.340 0.759 0.000 0.235 166 R C 1.912 178.302 176.300 0.150 0.000 1.127 166 R CA 1.344 57.522 56.100 0.130 0.000 0.968 166 R CB 0.079 30.442 30.300 0.104 0.000 0.861 166 R HN 0.205 nan 8.270 nan 0.000 0.440 167 E N -0.624 119.620 120.200 0.073 0.000 2.072 167 E HA -0.114 4.691 4.350 0.759 0.000 0.190 167 E C 1.982 178.517 176.600 -0.109 0.000 0.982 167 E CA 1.188 57.592 56.400 0.008 0.000 0.803 167 E CB 0.154 29.852 29.700 -0.004 0.000 0.755 167 E HN 0.118 nan 8.360 nan 0.000 0.453 168 V N 0.927 120.722 119.914 -0.199 0.000 2.255 168 V HA -0.249 4.326 4.120 0.759 0.000 0.247 168 V C 2.307 178.216 176.094 -0.308 0.000 1.051 168 V CA 1.446 63.446 62.300 -0.500 0.000 1.018 168 V CB -0.371 31.177 31.823 -0.459 0.000 0.641 168 V HN 0.143 nan 8.190 nan 0.000 0.445 169 V N 0.156 120.017 119.914 -0.088 0.000 2.343 169 V HA -0.238 4.338 4.120 0.759 0.000 0.247 169 V C 2.676 178.970 176.094 0.334 0.000 1.051 169 V CA 1.910 64.264 62.300 0.089 0.000 1.036 169 V CB -1.129 30.791 31.823 0.161 0.000 0.654 169 V HN 0.559 nan 8.190 nan 0.000 0.451 170 A N -0.121 122.922 122.820 0.372 0.000 1.877 170 A HA -0.178 4.597 4.320 0.759 0.000 0.216 170 A C 2.219 180.037 177.584 0.391 0.000 1.186 170 A CA 1.886 54.151 52.037 0.380 0.000 0.620 170 A CB -0.608 18.508 19.000 0.192 0.000 0.822 170 A HN 0.488 nan 8.150 nan 0.000 0.443 171 L N -1.890 119.375 121.223 0.069 0.000 2.083 171 L HA -0.182 4.613 4.340 0.759 0.000 0.209 171 L C 2.683 179.482 176.870 -0.118 0.000 1.083 171 L CA 1.550 56.374 54.840 -0.026 0.000 0.752 171 L CB -0.345 41.545 42.059 -0.281 0.000 0.899 171 L HN 0.400 nan 8.230 nan 0.000 0.433 172 M N -0.096 119.331 119.600 -0.289 0.000 2.460 172 M HA -0.044 4.891 4.480 0.759 0.000 0.263 172 M C 1.902 177.582 176.300 -1.032 0.000 1.071 172 M CA 1.043 55.944 55.300 -0.664 0.000 1.096 172 M CB -0.519 31.784 32.600 -0.495 0.000 1.408 172 M HN 0.153 nan 8.290 nan 0.000 0.463 173 G N -0.866 107.620 108.800 -0.522 0.000 2.498 173 G HA2 -0.106 4.309 3.960 0.759 0.000 0.219 173 G HA3 -0.106 4.309 3.960 0.759 0.000 0.219 173 G C 1.498 175.983 174.900 -0.691 0.000 1.119 173 G CA 0.723 45.359 45.100 -0.773 0.000 0.766 173 G HN 0.600 nan 8.290 nan 0.000 0.552 174 A N 0.041 122.586 122.820 -0.458 0.000 2.125 174 A HA -0.054 4.721 4.320 0.759 0.000 0.219 174 A C 1.783 179.163 177.584 -0.340 0.000 1.156 174 A CA 1.092 52.896 52.037 -0.387 0.000 0.671 174 A CB -0.689 18.243 19.000 -0.114 0.000 0.794 174 A HN 0.629 nan 8.150 nan 0.000 0.459 175 H N -1.107 117.576 119.070 -0.645 0.000 2.563 175 H HA 0.171 5.179 4.556 0.754 0.000 0.272 175 H C 2.109 177.257 175.328 -0.300 0.000 1.005 175 H CA 0.062 55.825 56.048 -0.475 0.000 1.171 175 H CB 0.176 29.581 29.762 -0.594 0.000 1.351 175 H HN 0.596 nan 8.280 nan 0.000 0.602 176 A N 0.805 123.465 122.820 -0.266 0.000 2.121 176 A HA -0.008 4.767 4.320 0.759 0.000 0.218 176 A C 0.913 178.395 177.584 -0.171 0.000 1.154 176 A CA 0.443 52.366 52.037 -0.191 0.000 0.679 176 A CB -0.171 18.654 19.000 -0.291 0.000 0.795 176 A HN 0.208 nan 8.150 nan 0.000 0.458 177 L N -1.180 119.949 121.223 -0.158 0.000 2.343 177 L HA 0.579 5.374 4.340 0.759 0.000 0.275 177 L C 1.311 178.152 176.870 -0.047 0.000 1.056 177 L CA 0.084 54.870 54.840 -0.089 0.000 0.804 177 L CB 0.868 42.893 42.059 -0.057 0.000 1.203 177 L HN 0.533 nan 8.230 nan 0.000 0.440 178 G N 2.433 111.215 108.800 -0.029 0.000 2.552 178 G HA2 -0.250 4.165 3.960 0.759 0.000 0.265 178 G HA3 -0.250 4.165 3.960 0.759 0.000 0.265 178 G C -0.647 174.209 174.900 -0.074 0.000 1.234 178 G CA 0.407 45.498 45.100 -0.017 0.000 0.944 178 G HN 0.996 nan 8.290 nan 0.000 0.568 179 K N -1.802 118.525 120.400 -0.121 0.000 2.607 179 K HA 0.661 5.436 4.320 0.759 0.000 0.287 179 K C -0.361 176.038 176.600 -0.336 0.000 0.996 179 K CA -0.239 55.903 56.287 -0.240 0.000 0.876 179 K CB 1.097 33.412 32.500 -0.308 0.000 1.496 179 K HN 1.311 nan 8.250 nan 0.000 0.415 180 T N -0.515 113.884 114.554 -0.259 0.000 2.897 180 T HA 0.358 5.164 4.350 0.759 0.000 0.294 180 T C -0.622 173.892 174.700 -0.310 0.000 1.004 180 T CA -0.376 61.628 62.100 -0.159 0.000 1.106 180 T CB 0.236 69.112 68.868 0.012 0.000 0.949 180 T HN 0.596 nan 8.240 nan 0.000 0.520 181 H N 1.809 120.902 119.070 0.040 0.000 2.539 181 H HA 0.417 5.427 4.556 0.756 0.000 0.332 181 H C 0.672 176.016 175.328 0.027 0.000 1.031 181 H CA -0.970 55.090 56.048 0.019 0.000 1.206 181 H CB 1.501 31.262 29.762 -0.002 0.000 1.446 181 H HN 0.450 nan 8.280 nan 0.000 0.496 182 L N 3.029 124.314 121.223 0.102 0.000 2.043 182 L HA -0.205 4.590 4.340 0.759 0.000 0.212 182 L C 2.347 179.239 176.870 0.038 0.000 1.075 182 L CA 2.423 57.289 54.840 0.043 0.000 0.752 182 L CB -0.600 41.466 42.059 0.011 0.000 0.891 182 L HN 0.795 nan 8.230 nan 0.000 0.432 183 K N -1.246 119.186 120.400 0.053 0.000 2.288 183 K HA -0.080 4.695 4.320 0.759 0.000 0.201 183 K C 1.798 178.419 176.600 0.034 0.000 1.048 183 K CA 1.542 57.847 56.287 0.030 0.000 0.956 183 K CB -0.915 31.598 32.500 0.021 0.000 0.746 183 K HN 0.525 nan 8.250 nan 0.000 0.461 184 N N -0.020 118.720 118.700 0.067 0.000 2.251 184 N HA -0.066 5.129 4.740 0.759 0.000 0.181 184 N C 1.718 177.277 175.510 0.082 0.000 1.019 184 N CA 1.998 55.086 53.050 0.063 0.000 0.862 184 N CB 0.534 39.068 38.487 0.079 0.000 0.992 184 N HN 0.585 nan 8.380 nan 0.000 0.429 185 S N -2.460 113.307 115.700 0.111 0.000 2.787 185 S HA 0.363 5.288 4.470 0.759 0.000 0.255 185 S C 1.137 175.767 174.600 0.049 0.000 1.051 185 S CA 0.363 58.651 58.200 0.147 0.000 1.124 185 S CB 0.821 64.180 63.200 0.264 0.000 1.104 185 S HN 0.322 nan 8.310 nan 0.000 0.623 186 G N 0.601 109.368 108.800 -0.055 0.000 2.147 186 G HA2 -0.242 4.173 3.960 0.759 0.000 0.244 186 G HA3 -0.242 4.173 3.960 0.759 0.000 0.244 186 G C -0.327 174.250 174.900 -0.537 0.000 1.005 186 G CA 0.497 45.439 45.100 -0.263 0.000 0.713 186 G HN 0.586 nan 8.290 nan 0.000 0.515 187 Y N -0.955 119.352 120.300 0.012 0.000 2.545 187 Y HA 0.708 5.711 4.550 0.755 0.000 0.348 187 Y C 0.041 175.935 175.900 -0.011 0.000 1.002 187 Y CA -1.304 56.795 58.100 -0.001 0.000 1.039 187 Y CB 2.250 40.709 38.460 -0.001 0.000 1.271 187 Y HN 0.148 nan 8.280 nan 0.000 0.467 188 E N 0.888 121.174 120.200 0.143 0.000 2.275 188 E HA 0.709 5.514 4.350 0.759 0.000 0.270 188 E C -0.534 176.090 176.600 0.040 0.000 0.882 188 E CA -0.215 56.216 56.400 0.052 0.000 0.758 188 E CB 1.838 31.554 29.700 0.028 0.000 1.195 188 E HN 0.930 nan 8.360 nan 0.000 0.419 189 G N 3.643 112.430 108.800 -0.022 0.000 2.406 189 G HA2 0.072 4.487 3.960 0.759 0.000 0.680 189 G HA3 0.072 4.487 3.960 0.759 0.000 0.680 189 G C -3.039 171.850 174.900 -0.018 0.000 1.338 189 G CA -0.476 44.626 45.100 0.002 0.000 0.941 189 G HN 0.511 nan 8.290 nan 0.000 0.633 190 P HA 0.479 nan 4.420 nan 0.000 0.283 190 P C 0.724 178.054 177.300 0.051 0.000 1.278 190 P CA 0.340 63.440 63.100 -0.000 0.000 0.834 190 P CB 1.707 33.415 31.700 0.013 0.000 1.150 191 G N -1.225 107.561 108.800 -0.024 0.000 3.126 191 G HA2 0.484 4.899 3.960 0.759 0.000 0.224 191 G HA3 0.484 4.899 3.960 0.759 0.000 0.224 191 G C 0.496 175.252 174.900 -0.241 0.000 1.142 191 G CA 0.163 45.271 45.100 0.013 0.000 0.759 191 G HN 0.850 nan 8.290 nan 0.000 0.550 192 G N -1.979 106.497 108.800 -0.540 0.000 2.428 192 G HA2 0.512 4.928 3.960 0.759 0.000 0.304 192 G HA3 0.512 4.928 3.960 0.759 0.000 0.304 192 G C 0.365 174.857 174.900 -0.681 0.000 1.303 192 G CA 0.189 44.591 45.100 -1.163 0.000 0.825 192 G HN 0.509 nan 8.290 nan 0.000 0.484 193 A N -1.041 121.515 122.820 -0.441 0.000 1.984 193 A HA 0.619 5.394 4.320 0.759 0.000 0.214 193 A C 1.713 179.269 177.584 -0.046 0.000 1.173 193 A CA 1.949 53.949 52.037 -0.062 0.000 0.673 193 A CB -0.171 18.871 19.000 0.070 0.000 0.830 193 A HN 1.945 nan 8.150 nan 0.000 0.453 194 A N 1.447 124.220 122.820 -0.077 0.000 3.249 194 A HA 0.351 5.126 4.320 0.759 0.000 0.297 194 A C 0.464 178.020 177.584 -0.046 0.000 1.302 194 A CA -0.218 51.798 52.037 -0.035 0.000 1.074 194 A CB -0.710 18.279 19.000 -0.018 0.000 1.132 194 A HN 0.509 nan 8.150 nan 0.000 0.575 195 N N 0.318 118.991 118.700 -0.046 0.000 2.362 195 N HA -0.060 5.135 4.740 0.759 0.000 0.204 195 N C -0.053 175.445 175.510 -0.020 0.000 1.166 195 N CA 0.264 53.280 53.050 -0.056 0.000 0.831 195 N CB -0.095 38.353 38.487 -0.065 0.000 1.008 195 N HN 0.521 nan 8.380 nan 0.000 0.472 196 N N -0.859 117.845 118.700 0.006 0.000 2.299 196 N HA 0.114 5.309 4.740 0.759 0.000 0.246 196 N C -1.195 174.343 175.510 0.047 0.000 1.254 196 N CA -0.537 52.531 53.050 0.029 0.000 0.879 196 N CB 0.363 38.877 38.487 0.046 0.000 1.214 196 N HN -0.088 nan 8.380 nan 0.000 0.510 197 V N 1.191 121.129 119.914 0.041 0.000 2.487 197 V HA 0.410 4.985 4.120 0.759 0.000 0.298 197 V C -0.880 175.267 176.094 0.089 0.000 1.028 197 V CA -0.992 61.356 62.300 0.080 0.000 0.860 197 V CB 1.580 33.448 31.823 0.075 0.000 0.991 197 V HN 0.189 nan 8.190 nan 0.000 0.427 198 F N 5.438 125.384 119.950 -0.007 0.000 2.466 198 F HA 0.533 5.512 4.527 0.755 0.000 0.363 198 F C 0.752 176.641 175.800 0.147 0.000 1.109 198 F CA 0.467 58.440 58.000 -0.044 0.000 1.161 198 F CB 0.549 39.420 39.000 -0.215 0.000 1.117 198 F HN 0.724 nan 8.300 nan 0.000 0.539 199 T N 1.288 115.832 114.554 -0.017 0.000 2.696 199 T HA 0.246 5.051 4.350 0.759 0.000 0.291 199 T C 0.099 174.876 174.700 0.128 0.000 1.095 199 T CA -0.890 61.348 62.100 0.229 0.000 1.026 199 T CB 1.287 70.220 68.868 0.108 0.000 1.390 199 T HN 0.460 nan 8.240 nan 0.000 0.513 200 N N -0.380 118.429 118.700 0.182 0.000 2.346 200 N HA 0.040 5.235 4.740 0.759 0.000 0.225 200 N C 0.826 176.323 175.510 -0.021 0.000 1.144 200 N CA -0.094 52.954 53.050 -0.004 0.000 0.837 200 N CB -0.026 38.531 38.487 0.117 0.000 1.069 200 N HN 0.865 nan 8.380 nan 0.000 0.487 201 E N -0.051 120.107 120.200 -0.070 0.000 2.204 201 E HA -0.213 4.592 4.350 0.759 0.000 0.195 201 E C 1.029 177.566 176.600 -0.105 0.000 0.990 201 E CA 0.654 57.010 56.400 -0.073 0.000 0.821 201 E CB -0.191 29.447 29.700 -0.103 0.000 0.750 201 E HN 0.401 nan 8.360 nan 0.000 0.477 202 F N 0.306 120.006 119.950 -0.417 0.000 2.126 202 F HA -0.250 4.733 4.527 0.761 0.000 0.299 202 F C 1.396 176.935 175.800 -0.436 0.000 1.096 202 F CA 1.637 59.337 58.000 -0.500 0.000 1.255 202 F CB -0.352 38.165 39.000 -0.806 0.000 0.997 202 F HN 0.078 nan 8.300 nan 0.000 0.479 203 Y N -0.033 120.193 120.300 -0.124 0.000 2.220 203 Y HA -0.087 4.917 4.550 0.757 0.000 0.291 203 Y C 2.355 178.174 175.900 -0.134 0.000 1.129 203 Y CA 1.199 59.192 58.100 -0.178 0.000 1.161 203 Y CB -1.028 37.384 38.460 -0.080 0.000 0.997 203 Y HN 0.020 nan 8.280 nan 0.000 0.522 204 L N -0.069 121.190 121.223 0.060 0.000 2.042 204 L HA -0.264 4.531 4.340 0.759 0.000 0.210 204 L C 1.992 178.883 176.870 0.036 0.000 1.076 204 L CA 1.399 56.263 54.840 0.040 0.000 0.749 204 L CB -0.517 41.562 42.059 0.033 0.000 0.893 204 L HN 0.247 nan 8.230 nan 0.000 0.432 205 N N -0.109 118.605 118.700 0.024 0.000 2.171 205 N HA -0.106 5.089 4.740 0.759 0.000 0.184 205 N C 1.950 177.662 175.510 0.337 0.000 1.021 205 N CA 1.010 54.156 53.050 0.161 0.000 0.854 205 N CB -0.343 38.255 38.487 0.185 0.000 0.994 205 N HN 0.231 nan 8.380 nan 0.000 0.426 206 L N 0.498 121.749 121.223 0.046 0.000 2.043 206 L HA -0.153 4.642 4.340 0.759 0.000 0.212 206 L C 1.982 178.949 176.870 0.162 0.000 1.075 206 L CA 1.074 55.905 54.840 -0.014 0.000 0.752 206 L CB -0.304 41.492 42.059 -0.438 0.000 0.891 206 L HN 0.163 nan 8.230 nan 0.000 0.432 207 L N -1.326 119.937 121.223 0.066 0.000 2.270 207 L HA -0.092 4.703 4.340 0.759 0.000 0.210 207 L C 1.598 178.508 176.870 0.067 0.000 1.104 207 L CA 1.154 56.022 54.840 0.046 0.000 0.804 207 L CB -0.259 41.807 42.059 0.012 0.000 0.937 207 L HN 0.343 nan 8.230 nan 0.000 0.450 208 N N -1.778 116.962 118.700 0.067 0.000 2.294 208 N HA 0.040 5.235 4.740 0.759 0.000 0.186 208 N C 0.135 175.600 175.510 -0.074 0.000 1.107 208 N CA -0.250 52.803 53.050 0.004 0.000 0.884 208 N CB 0.801 39.291 38.487 0.004 0.000 1.030 208 N HN 0.134 nan 8.380 nan 0.000 0.482 209 E N 1.221 121.328 120.200 -0.155 0.000 2.349 209 E HA 0.047 4.852 4.350 0.759 0.000 0.262 209 E C -0.886 175.368 176.600 -0.576 0.000 1.088 209 E CA -0.010 56.080 56.400 -0.516 0.000 0.899 209 E CB 0.906 29.958 29.700 -1.079 0.000 1.044 209 E HN 0.031 nan 8.360 nan 0.000 0.420 210 D N 1.520 121.619 120.400 -0.502 0.000 2.411 210 D HA 0.134 5.229 4.640 0.759 0.000 0.225 210 D C -1.095 175.053 176.300 -0.253 0.000 1.156 210 D CA -0.320 53.520 54.000 -0.266 0.000 0.874 210 D CB 0.007 40.724 40.800 -0.137 0.000 1.034 210 D HN 0.167 nan 8.370 nan 0.000 0.502 211 W N 4.193 125.587 121.300 0.156 0.000 2.365 211 W HA 0.383 5.502 4.660 0.765 0.000 0.316 211 W C 0.539 177.242 176.519 0.307 0.000 1.164 211 W CA -0.862 56.629 57.345 0.243 0.000 1.204 211 W CB 1.050 30.695 29.460 0.310 0.000 1.213 211 W HN -0.080 nan 8.180 nan 0.000 0.539 212 K N 3.567 124.261 120.400 0.491 0.000 2.324 212 K HA 0.371 5.146 4.320 0.759 0.000 0.253 212 K C -1.263 175.328 176.600 -0.015 0.000 0.932 212 K CA -1.393 55.036 56.287 0.237 0.000 0.799 212 K CB 2.364 34.921 32.500 0.095 0.000 1.154 212 K HN 0.361 nan 8.250 nan 0.000 0.425 213 L N 3.121 124.071 121.223 -0.455 0.000 2.325 213 L HA 0.167 4.963 4.340 0.759 0.000 0.284 213 L C -0.247 176.346 176.870 -0.461 0.000 1.089 213 L CA 0.803 55.047 54.840 -0.994 0.000 0.836 213 L CB -0.093 41.139 42.059 -1.378 0.000 1.184 213 L HN 0.522 nan 8.230 nan 0.000 0.444 214 E N 3.919 123.914 120.200 -0.342 0.000 2.320 214 E HA 0.460 5.265 4.350 0.759 0.000 0.264 214 E C -0.991 175.514 176.600 -0.158 0.000 0.923 214 E CA -1.148 55.143 56.400 -0.181 0.000 0.796 214 E CB 1.974 31.620 29.700 -0.091 0.000 1.262 214 E HN 0.405 nan 8.360 nan 0.000 0.428 215 K N 1.528 121.863 120.400 -0.108 0.000 2.159 215 K HA 0.211 4.986 4.320 0.759 0.000 0.266 215 K C -0.260 176.302 176.600 -0.063 0.000 0.975 215 K CA -0.578 55.656 56.287 -0.088 0.000 0.865 215 K CB 0.837 33.288 32.500 -0.081 0.000 1.087 215 K HN 0.446 nan 8.250 nan 0.000 0.446 216 N N 0.471 119.136 118.700 -0.059 0.000 2.495 216 N HA 0.071 5.266 4.740 0.759 0.000 0.294 216 N C 0.025 175.501 175.510 -0.057 0.000 1.276 216 N CA -0.297 52.725 53.050 -0.046 0.000 0.973 216 N CB 0.322 38.788 38.487 -0.034 0.000 1.143 216 N HN 0.318 nan 8.380 nan 0.000 0.589 217 D N -1.524 118.847 120.400 -0.048 0.000 2.378 217 D HA 0.088 5.183 4.640 0.759 0.000 0.227 217 D C 0.572 176.836 176.300 -0.059 0.000 1.012 217 D CA 0.580 54.553 54.000 -0.045 0.000 0.905 217 D CB -0.286 40.495 40.800 -0.031 0.000 0.895 217 D HN 0.654 nan 8.370 nan 0.000 0.532 218 A N 0.325 123.093 122.820 -0.086 0.000 2.387 218 A HA 0.141 4.916 4.320 0.759 0.000 0.234 218 A C 0.887 178.404 177.584 -0.111 0.000 1.253 218 A CA -0.100 51.875 52.037 -0.103 0.000 0.894 218 A CB -0.135 18.781 19.000 -0.140 0.000 0.963 218 A HN 0.085 nan 8.150 nan 0.000 0.508 219 N N -0.148 118.494 118.700 -0.097 0.000 2.829 219 N HA -0.131 5.064 4.740 0.759 0.000 0.250 219 N C -1.116 174.331 175.510 -0.106 0.000 1.090 219 N CA 0.914 53.911 53.050 -0.088 0.000 0.781 219 N CB -1.677 36.768 38.487 -0.070 0.000 1.124 219 N HN 0.557 nan 8.380 nan 0.000 0.559 220 N N 0.980 119.591 118.700 -0.149 0.000 2.405 220 N HA 0.222 5.417 4.740 0.759 0.000 0.299 220 N C -0.470 174.989 175.510 -0.085 0.000 1.075 220 N CA -0.304 52.651 53.050 -0.159 0.000 0.884 220 N CB 0.908 39.159 38.487 -0.394 0.000 1.194 220 N HN 0.237 nan 8.380 nan 0.000 0.491 221 E N 1.038 121.216 120.200 -0.038 0.000 2.354 221 E HA 0.129 4.934 4.350 0.759 0.000 0.269 221 E C -0.141 176.472 176.600 0.022 0.000 1.036 221 E CA -0.165 56.192 56.400 -0.072 0.000 0.876 221 E CB 0.834 30.445 29.700 -0.148 0.000 1.009 221 E HN 0.501 nan 8.360 nan 0.000 0.416 222 Q N 1.447 121.195 119.800 -0.086 0.000 2.534 222 Q HA 0.396 5.192 4.340 0.759 0.000 0.290 222 Q C -1.507 174.374 176.000 -0.198 0.000 0.991 222 Q CA -1.044 54.747 55.803 -0.020 0.000 0.783 222 Q CB 0.967 29.812 28.738 0.178 0.000 1.470 222 Q HN 0.410 nan 8.270 nan 0.000 0.406 223 W N 1.298 122.560 121.300 -0.064 0.000 2.361 223 W HA 0.460 5.572 4.660 0.754 0.000 0.309 223 W C -0.758 175.893 176.519 0.219 0.000 1.122 223 W CA 0.216 57.533 57.345 -0.047 0.000 1.208 223 W CB 1.318 30.569 29.460 -0.348 0.000 1.246 223 W HN 0.459 nan 8.180 nan 0.000 0.490 224 D N 1.325 122.027 120.400 0.503 0.000 2.457 224 D HA 0.407 5.502 4.640 0.759 0.000 0.240 224 D C -0.511 176.005 176.300 0.359 0.000 1.041 224 D CA -0.509 53.755 54.000 0.440 0.000 0.861 224 D CB 2.054 42.963 40.800 0.182 0.000 1.394 224 D HN 0.221 nan 8.370 nan 0.000 0.473 225 S N -1.186 114.578 115.700 0.106 0.000 2.607 225 S HA 0.329 5.254 4.470 0.759 0.000 0.303 225 S C 0.920 175.387 174.600 -0.222 0.000 1.086 225 S CA -0.628 57.415 58.200 -0.263 0.000 0.995 225 S CB 2.220 64.963 63.200 -0.762 0.000 1.084 225 S HN 0.262 nan 8.310 nan 0.000 0.507 226 K N 0.678 120.934 120.400 -0.240 0.000 2.360 226 K HA 0.020 4.796 4.320 0.759 0.000 0.201 226 K C 1.359 177.793 176.600 -0.276 0.000 1.046 226 K CA 1.441 57.609 56.287 -0.199 0.000 0.945 226 K CB -1.593 30.811 32.500 -0.158 0.000 0.750 226 K HN 0.635 nan 8.250 nan 0.000 0.464 227 S N -0.090 115.336 115.700 -0.456 0.000 2.603 227 S HA 0.293 5.218 4.470 0.759 0.000 0.220 227 S C 1.426 175.635 174.600 -0.651 0.000 0.967 227 S CA 0.391 58.217 58.200 -0.624 0.000 0.920 227 S CB -0.023 62.535 63.200 -1.070 0.000 0.773 227 S HN 1.072 nan 8.310 nan 0.000 0.529 228 G N 0.641 109.188 108.800 -0.421 0.000 2.130 228 G HA2 -0.213 4.202 3.960 0.759 0.000 0.216 228 G HA3 -0.213 4.202 3.960 0.759 0.000 0.216 228 G C -0.290 174.649 174.900 0.065 0.000 0.999 228 G CA -0.375 44.632 45.100 -0.156 0.000 0.686 228 G HN 0.390 nan 8.290 nan 0.000 0.515 229 Y N -0.477 119.858 120.300 0.058 0.000 2.488 229 Y HA 0.864 5.870 4.550 0.759 0.000 0.325 229 Y C 0.550 176.659 175.900 0.348 0.000 1.204 229 Y CA -1.554 56.647 58.100 0.169 0.000 1.229 229 Y CB 1.295 39.874 38.460 0.198 0.000 1.274 229 Y HN 0.440 nan 8.280 nan 0.000 0.493 230 M N 0.942 120.854 119.600 0.520 0.000 2.575 230 M HA 0.781 5.716 4.480 0.759 0.000 0.284 230 M C -1.721 174.673 176.300 0.156 0.000 1.253 230 M CA -0.856 54.680 55.300 0.393 0.000 0.861 230 M CB 2.413 35.141 32.600 0.214 0.000 1.733 230 M HN 0.288 nan 8.290 nan 0.000 0.462 231 M N 2.805 122.391 119.600 -0.025 0.000 2.395 231 M HA 0.552 5.487 4.480 0.759 0.000 0.307 231 M C -1.113 175.176 176.300 -0.017 0.000 1.091 231 M CA -0.547 54.659 55.300 -0.157 0.000 0.919 231 M CB 1.983 34.255 32.600 -0.548 0.000 1.662 231 M HN 0.912 nan 8.290 nan 0.000 0.440 232 L N 3.779 124.958 121.223 -0.073 0.000 2.482 232 L HA 0.058 4.853 4.340 0.759 0.000 0.273 232 L C -1.215 175.698 176.870 0.072 0.000 1.228 232 L CA -1.172 53.584 54.840 -0.140 0.000 0.827 232 L CB -0.051 41.864 42.059 -0.239 0.000 1.099 232 L HN 0.458 nan 8.230 nan 0.000 0.494 233 P HA -0.183 nan 4.420 nan 0.000 0.216 233 P C 1.449 178.864 177.300 0.193 0.000 1.153 233 P CA 1.665 64.919 63.100 0.257 0.000 0.858 233 P CB -0.039 31.779 31.700 0.196 0.000 0.789 234 T N -3.930 110.700 114.554 0.128 0.000 2.867 234 T HA -0.120 4.685 4.350 0.759 0.000 0.268 234 T C 1.425 176.207 174.700 0.137 0.000 1.057 234 T CA 1.188 63.384 62.100 0.159 0.000 1.136 234 T CB -0.970 68.007 68.868 0.182 0.000 0.874 234 T HN 0.026 nan 8.240 nan 0.000 0.466 235 D N 0.548 121.028 120.400 0.133 0.000 2.084 235 D HA -0.072 5.024 4.640 0.759 0.000 0.194 235 D C 1.693 177.960 176.300 -0.055 0.000 0.990 235 D CA 1.127 55.216 54.000 0.149 0.000 0.826 235 D CB -0.599 40.314 40.800 0.190 0.000 0.971 235 D HN 0.458 nan 8.370 nan 0.000 0.453 236 Y N 1.742 121.880 120.300 -0.270 0.000 2.333 236 Y HA -0.225 4.779 4.550 0.756 0.000 0.290 236 Y C 2.417 178.142 175.900 -0.293 0.000 1.144 236 Y CA 1.556 59.352 58.100 -0.505 0.000 1.228 236 Y CB -0.156 37.753 38.460 -0.918 0.000 0.985 236 Y HN -0.033 nan 8.280 nan 0.000 0.542 237 S N -0.465 115.234 115.700 -0.001 0.000 2.442 237 S HA -0.182 4.743 4.470 0.759 0.000 0.236 237 S C 1.801 176.427 174.600 0.044 0.000 1.007 237 S CA 1.290 59.528 58.200 0.063 0.000 0.965 237 S CB -0.917 62.394 63.200 0.185 0.000 0.773 237 S HN 0.555 nan 8.310 nan 0.000 0.504 238 L N 0.994 122.185 121.223 -0.054 0.000 2.362 238 L HA 0.122 4.917 4.340 0.759 0.000 0.219 238 L C 2.227 179.055 176.870 -0.069 0.000 1.134 238 L CA 1.134 55.952 54.840 -0.037 0.000 0.807 238 L CB -0.656 41.341 42.059 -0.104 0.000 0.927 238 L HN 0.554 nan 8.230 nan 0.000 0.447 239 I N -5.076 115.327 120.570 -0.278 0.000 4.018 239 I HA 0.042 4.667 4.170 0.759 0.000 0.337 239 I C 1.831 177.786 176.117 -0.271 0.000 1.327 239 I CA 0.158 61.274 61.300 -0.306 0.000 1.100 239 I CB 0.060 37.777 38.000 -0.472 0.000 1.025 239 I HN 0.114 nan 8.210 nan 0.000 0.396 240 Q N 1.245 120.917 119.800 -0.214 0.000 2.250 240 Q HA 0.076 4.871 4.340 0.759 0.000 0.200 240 Q C 0.491 176.482 176.000 -0.016 0.000 0.941 240 Q CA 0.517 56.263 55.803 -0.096 0.000 0.872 240 Q CB 0.349 29.077 28.738 -0.017 0.000 0.965 240 Q HN 0.524 nan 8.270 nan 0.000 0.480 241 D N 0.901 121.317 120.400 0.027 0.000 2.277 241 D HA 0.048 5.143 4.640 0.759 0.000 0.249 241 D C -1.828 174.462 176.300 -0.016 0.000 1.134 241 D CA -2.057 51.949 54.000 0.010 0.000 0.863 241 D CB 1.739 42.548 40.800 0.016 0.000 1.143 241 D HN -0.073 nan 8.370 nan 0.000 0.458 242 P HA -0.081 nan 4.420 nan 0.000 0.221 242 P C 0.932 178.206 177.300 -0.043 0.000 1.150 242 P CA 0.856 63.933 63.100 -0.038 0.000 0.800 242 P CB 0.564 32.241 31.700 -0.038 0.000 0.787 243 K N -1.123 119.225 120.400 -0.087 0.000 2.062 243 K HA -0.111 4.665 4.320 0.759 0.000 0.205 243 K C 2.314 178.914 176.600 0.001 0.000 1.051 243 K CA 1.219 57.452 56.287 -0.089 0.000 0.941 243 K CB -0.513 31.882 32.500 -0.174 0.000 0.719 243 K HN 0.086 nan 8.250 nan 0.000 0.440 244 Y N 1.079 121.364 120.300 -0.025 0.000 2.242 244 Y HA -0.157 4.846 4.550 0.755 0.000 0.291 244 Y C 2.147 178.015 175.900 -0.052 0.000 1.137 244 Y CA 0.326 58.412 58.100 -0.024 0.000 1.181 244 Y CB -0.680 37.779 38.460 -0.001 0.000 0.989 244 Y HN 0.006 nan 8.280 nan 0.000 0.527 245 L N -0.536 120.742 121.223 0.091 0.000 2.046 245 L HA -0.184 4.611 4.340 0.759 0.000 0.208 245 L C 2.253 179.104 176.870 -0.031 0.000 1.077 245 L CA 1.802 56.643 54.840 0.001 0.000 0.747 245 L CB -0.960 41.078 42.059 -0.034 0.000 0.896 245 L HN 0.002 nan 8.230 nan 0.000 0.432 246 S N -0.104 115.576 115.700 -0.033 0.000 2.370 246 S HA -0.184 4.741 4.470 0.759 0.000 0.226 246 S C 1.929 176.455 174.600 -0.124 0.000 1.033 246 S CA 2.032 60.192 58.200 -0.067 0.000 1.011 246 S CB -0.534 62.630 63.200 -0.059 0.000 0.852 246 S HN 0.537 nan 8.310 nan 0.000 0.457 247 I N 0.939 121.432 120.570 -0.129 0.000 2.353 247 I HA -0.097 4.528 4.170 0.759 0.000 0.248 247 I C 2.143 178.021 176.117 -0.398 0.000 1.119 247 I CA 0.575 61.689 61.300 -0.311 0.000 1.417 247 I CB -0.492 37.379 38.000 -0.215 0.000 1.078 247 I HN 0.115 nan 8.210 nan 0.000 0.421 248 V N 1.238 121.062 119.914 -0.150 0.000 2.282 248 V HA -0.334 4.241 4.120 0.759 0.000 0.249 248 V C 2.468 178.489 176.094 -0.122 0.000 1.057 248 V CA 1.988 64.254 62.300 -0.057 0.000 1.032 248 V CB -0.740 31.115 31.823 0.055 0.000 0.645 248 V HN 0.406 nan 8.190 nan 0.000 0.447 249 K N -0.358 119.975 120.400 -0.111 0.000 2.097 249 K HA -0.235 4.540 4.320 0.759 0.000 0.206 249 K C 2.244 178.771 176.600 -0.121 0.000 1.049 249 K CA 1.688 57.922 56.287 -0.088 0.000 0.933 249 K CB -0.194 32.264 32.500 -0.071 0.000 0.717 249 K HN 0.593 nan 8.250 nan 0.000 0.442 250 E N 0.121 120.194 120.200 -0.211 0.000 2.058 250 E HA -0.214 4.591 4.350 0.759 0.000 0.194 250 E C 1.619 178.134 176.600 -0.143 0.000 0.997 250 E CA 1.331 57.603 56.400 -0.214 0.000 0.801 250 E CB -0.001 29.489 29.700 -0.349 0.000 0.746 250 E HN 0.295 nan 8.360 nan 0.000 0.450 251 Y N -0.107 120.042 120.300 -0.251 0.000 2.314 251 Y HA 0.083 5.086 4.550 0.756 0.000 0.293 251 Y C 2.230 177.974 175.900 -0.260 0.000 1.129 251 Y CA 0.611 58.490 58.100 -0.367 0.000 1.201 251 Y CB -0.854 37.004 38.460 -1.004 0.000 0.999 251 Y HN 0.152 nan 8.280 nan 0.000 0.541 252 A N 0.018 122.814 122.820 -0.040 0.000 2.070 252 A HA -0.155 4.620 4.320 0.759 0.000 0.220 252 A C 1.800 179.406 177.584 0.037 0.000 1.159 252 A CA 1.629 53.697 52.037 0.051 0.000 0.656 252 A CB -0.436 18.596 19.000 0.053 0.000 0.800 252 A HN 0.420 nan 8.150 nan 0.000 0.453 253 N N -0.596 118.116 118.700 0.020 0.000 2.203 253 N HA 0.042 5.237 4.740 0.759 0.000 0.207 253 N C -0.926 174.606 175.510 0.035 0.000 1.130 253 N CA 0.229 53.290 53.050 0.019 0.000 0.861 253 N CB 0.734 39.221 38.487 -0.001 0.000 1.005 253 N HN 0.337 nan 8.380 nan 0.000 0.507 254 D N 0.566 121.009 120.400 0.070 0.000 2.411 254 D HA 0.121 5.216 4.640 0.759 0.000 0.239 254 D C 0.759 177.139 176.300 0.133 0.000 1.307 254 D CA -0.157 53.895 54.000 0.087 0.000 0.930 254 D CB 0.666 41.524 40.800 0.097 0.000 1.395 254 D HN -0.103 nan 8.370 nan 0.000 0.536 255 Q N 0.829 120.673 119.800 0.074 0.000 2.112 255 Q HA -0.196 4.599 4.340 0.759 0.000 0.206 255 Q C 0.920 176.917 176.000 -0.004 0.000 0.987 255 Q CA 1.802 57.634 55.803 0.048 0.000 0.858 255 Q CB 0.186 28.857 28.738 -0.111 0.000 0.905 255 Q HN 0.443 nan 8.270 nan 0.000 0.420 256 D N 0.476 120.854 120.400 -0.036 0.000 2.117 256 D HA -0.183 4.913 4.640 0.759 0.000 0.197 256 D C 1.807 178.171 176.300 0.107 0.000 0.987 256 D CA 1.219 55.208 54.000 -0.018 0.000 0.829 256 D CB 0.067 40.859 40.800 -0.013 0.000 0.961 256 D HN -0.060 nan 8.370 nan 0.000 0.460 257 K N -0.517 119.971 120.400 0.146 0.000 2.057 257 K HA -0.125 4.650 4.320 0.759 0.000 0.207 257 K C 1.915 178.654 176.600 0.231 0.000 1.049 257 K CA 1.023 57.431 56.287 0.202 0.000 0.931 257 K CB -0.857 31.784 32.500 0.235 0.000 0.714 257 K HN 0.223 nan 8.250 nan 0.000 0.440 258 F N 0.147 120.143 119.950 0.075 0.000 2.102 258 F HA -0.117 4.862 4.527 0.755 0.000 0.298 258 F C 1.600 177.473 175.800 0.122 0.000 1.105 258 F CA 1.329 59.191 58.000 -0.230 0.000 1.239 258 F CB -0.580 38.334 39.000 -0.145 0.000 0.991 258 F HN -0.000 nan 8.300 nan 0.000 0.474 259 F N 1.277 121.040 119.950 -0.313 0.000 2.134 259 F HA -0.132 4.851 4.527 0.761 0.000 0.299 259 F C 2.404 178.084 175.800 -0.199 0.000 1.097 259 F CA 1.666 59.462 58.000 -0.340 0.000 1.264 259 F CB -1.022 37.910 39.000 -0.114 0.000 1.001 259 F HN -0.025 nan 8.300 nan 0.000 0.479 260 K N -0.327 120.132 120.400 0.099 0.000 2.097 260 K HA -0.144 4.631 4.320 0.759 0.000 0.205 260 K C 1.668 178.272 176.600 0.008 0.000 1.050 260 K CA 1.484 57.801 56.287 0.049 0.000 0.938 260 K CB -0.226 32.315 32.500 0.068 0.000 0.718 260 K HN 0.114 nan 8.250 nan 0.000 0.442 261 D N 0.356 120.760 120.400 0.006 0.000 2.144 261 D HA -0.133 4.962 4.640 0.759 0.000 0.200 261 D C 1.569 177.839 176.300 -0.050 0.000 0.978 261 D CA 0.740 54.749 54.000 0.015 0.000 0.833 261 D CB -0.192 40.678 40.800 0.116 0.000 0.961 261 D HN 0.060 nan 8.370 nan 0.000 0.470 262 F N 1.285 121.055 119.950 -0.301 0.000 2.102 262 F HA -0.236 4.746 4.527 0.759 0.000 0.298 262 F C 2.550 178.245 175.800 -0.175 0.000 1.105 262 F CA 1.639 59.460 58.000 -0.298 0.000 1.239 262 F CB -0.309 38.315 39.000 -0.628 0.000 0.991 262 F HN -0.130 nan 8.300 nan 0.000 0.474 263 S N -0.000 115.662 115.700 -0.062 0.000 2.359 263 S HA -0.247 4.678 4.470 0.759 0.000 0.224 263 S C 2.115 176.661 174.600 -0.090 0.000 1.035 263 S CA 1.803 59.968 58.200 -0.058 0.000 1.018 263 S CB -0.403 62.778 63.200 -0.032 0.000 0.876 263 S HN 0.488 nan 8.310 nan 0.000 0.448 264 K N 0.646 120.997 120.400 -0.082 0.000 2.057 264 K HA 0.004 4.779 4.320 0.759 0.000 0.207 264 K C 2.443 178.982 176.600 -0.102 0.000 1.049 264 K CA 1.248 57.491 56.287 -0.073 0.000 0.931 264 K CB -0.398 32.076 32.500 -0.042 0.000 0.714 264 K HN 0.451 nan 8.250 nan 0.000 0.440 265 A N 0.706 123.441 122.820 -0.142 0.000 1.930 265 A HA -0.139 4.636 4.320 0.759 0.000 0.217 265 A C 1.953 179.438 177.584 -0.165 0.000 1.175 265 A CA 0.990 52.941 52.037 -0.143 0.000 0.627 265 A CB -0.538 18.366 19.000 -0.159 0.000 0.815 265 A HN 0.295 nan 8.150 nan 0.000 0.443 266 F N 0.710 120.353 119.950 -0.513 0.000 2.163 266 F HA -0.065 4.914 4.527 0.753 0.000 0.297 266 F C 2.187 177.877 175.800 -0.183 0.000 1.094 266 F CA 1.740 59.468 58.000 -0.453 0.000 1.290 266 F CB -0.295 38.233 39.000 -0.787 0.000 1.017 266 F HN 0.445 nan 8.300 nan 0.000 0.483 267 E N 0.367 120.492 120.200 -0.125 0.000 2.085 267 E HA -0.310 4.495 4.350 0.759 0.000 0.194 267 E C 2.362 178.863 176.600 -0.165 0.000 0.994 267 E CA 1.603 57.918 56.400 -0.141 0.000 0.801 267 E CB -0.271 29.375 29.700 -0.090 0.000 0.743 267 E HN 0.419 nan 8.360 nan 0.000 0.453 268 K N 0.330 120.649 120.400 -0.135 0.000 2.032 268 K HA -0.203 4.573 4.320 0.759 0.000 0.209 268 K C 2.352 178.871 176.600 -0.135 0.000 1.048 268 K CA 1.317 57.532 56.287 -0.119 0.000 0.927 268 K CB -0.243 32.210 32.500 -0.078 0.000 0.712 268 K HN 0.174 nan 8.250 nan 0.000 0.441 269 L N 1.166 122.321 121.223 -0.112 0.000 2.012 269 L HA -0.180 4.616 4.340 0.759 0.000 0.210 269 L C 1.900 178.701 176.870 -0.115 0.000 1.073 269 L CA 1.547 56.356 54.840 -0.051 0.000 0.748 269 L CB -0.416 41.653 42.059 0.017 0.000 0.891 269 L HN 0.183 nan 8.230 nan 0.000 0.431 270 L N -0.645 120.448 121.223 -0.216 0.000 2.376 270 L HA -0.080 4.715 4.340 0.759 0.000 0.219 270 L C 2.211 179.013 176.870 -0.115 0.000 1.133 270 L CA 1.381 56.121 54.840 -0.167 0.000 0.816 270 L CB -0.782 41.142 42.059 -0.226 0.000 0.933 270 L HN 0.399 nan 8.230 nan 0.000 0.449 271 E N -1.626 118.489 120.200 -0.141 0.000 2.489 271 E HA 0.074 4.879 4.350 0.759 0.000 0.204 271 E C 0.111 176.575 176.600 -0.227 0.000 1.006 271 E CA -0.338 56.013 56.400 -0.081 0.000 0.936 271 E CB 0.283 29.982 29.700 -0.002 0.000 1.002 271 E HN 0.351 nan 8.360 nan 0.000 0.488 272 N N 0.799 119.242 118.700 -0.430 0.000 2.412 272 N HA -0.021 5.175 4.740 0.759 0.000 0.258 272 N C 0.939 175.797 175.510 -1.086 0.000 1.236 272 N CA 1.454 53.916 53.050 -0.980 0.000 0.882 272 N CB 1.137 38.750 38.487 -1.457 0.000 1.066 272 N HN 0.353 nan 8.380 nan 0.000 0.465 273 G N 1.511 109.767 108.800 -0.907 0.000 2.213 273 G HA2 -0.245 4.170 3.960 0.759 0.000 0.236 273 G HA3 -0.245 4.170 3.960 0.759 0.000 0.236 273 G C 0.109 174.909 174.900 -0.167 0.000 0.991 273 G CA -0.260 44.656 45.100 -0.308 0.000 0.629 273 G HN 0.536 nan 8.290 nan 0.000 0.517 274 I N 2.183 122.597 120.570 -0.259 0.000 2.359 274 I HA 0.407 5.032 4.170 0.759 0.000 0.294 274 I C 0.127 175.984 176.117 -0.433 0.000 0.987 274 I CA -0.525 60.550 61.300 -0.375 0.000 1.225 274 I CB 1.772 39.462 38.000 -0.517 0.000 1.366 274 I HN -0.033 nan 8.210 nan 0.000 0.466 275 T N 6.475 120.779 114.554 -0.415 0.000 2.744 275 T HA 0.436 5.241 4.350 0.759 0.000 0.291 275 T C -0.452 174.013 174.700 -0.392 0.000 0.957 275 T CA -0.162 61.767 62.100 -0.285 0.000 1.002 275 T CB 0.115 68.880 68.868 -0.171 0.000 0.919 275 T HN 0.116 nan 8.240 nan 0.000 0.468 276 F N 4.151 124.059 119.950 -0.069 0.000 2.404 276 F HA 0.396 5.376 4.527 0.756 0.000 0.354 276 F C -1.667 174.098 175.800 -0.059 0.000 1.122 276 F CA -2.502 55.454 58.000 -0.074 0.000 1.080 276 F CB 0.485 39.416 39.000 -0.115 0.000 1.131 276 F HN 0.360 nan 8.300 nan 0.000 0.471 277 P HA 0.085 nan 4.420 nan 0.000 0.267 277 P C 0.781 178.110 177.300 0.049 0.000 1.201 277 P CA 0.119 63.250 63.100 0.051 0.000 0.775 277 P CB 0.603 32.329 31.700 0.043 0.000 0.854 278 K N 0.823 121.237 120.400 0.024 0.000 2.209 278 K HA -0.138 4.637 4.320 0.759 0.000 0.204 278 K C 1.340 177.941 176.600 0.001 0.000 1.048 278 K CA 2.175 58.467 56.287 0.009 0.000 0.940 278 K CB -1.548 30.954 32.500 0.002 0.000 0.729 278 K HN 0.716 nan 8.250 nan 0.000 0.451 279 D N -2.001 118.404 120.400 0.009 0.000 2.339 279 D HA 0.508 5.604 4.640 0.759 0.000 0.217 279 D C 0.926 177.232 176.300 0.011 0.000 1.050 279 D CA 0.152 54.157 54.000 0.008 0.000 0.856 279 D CB -0.330 40.479 40.800 0.015 0.000 0.922 279 D HN 0.712 nan 8.370 nan 0.000 0.518 280 A N 1.636 124.466 122.820 0.016 0.000 2.507 280 A HA 0.453 5.228 4.320 0.759 0.000 0.235 280 A C -1.611 175.942 177.584 -0.051 0.000 1.070 280 A CA -0.911 51.132 52.037 0.011 0.000 0.768 280 A CB -0.475 18.562 19.000 0.062 0.000 1.011 280 A HN 0.292 nan 8.150 nan 0.000 0.502 281 P HA 0.169 nan 4.420 nan 0.000 0.269 281 P C -0.026 177.109 177.300 -0.275 0.000 1.215 281 P CA -0.163 62.866 63.100 -0.119 0.000 0.780 281 P CB 0.307 31.954 31.700 -0.087 0.000 0.898 282 S N 2.206 117.757 115.700 -0.248 0.000 2.589 282 S HA 0.231 5.156 4.470 0.759 0.000 0.265 282 S C -2.080 172.209 174.600 -0.520 0.000 1.342 282 S CA -0.642 57.371 58.200 -0.312 0.000 1.005 282 S CB -0.837 62.245 63.200 -0.197 0.000 0.909 282 S HN 0.411 nan 8.310 nan 0.000 0.555 283 P HA 0.144 nan 4.420 nan 0.000 0.267 283 P C -0.844 176.213 177.300 -0.406 0.000 1.200 283 P CA 0.031 62.802 63.100 -0.549 0.000 0.772 283 P CB 0.164 31.637 31.700 -0.378 0.000 0.855 284 F N 1.988 121.831 119.950 -0.179 0.000 2.384 284 F HA 0.282 5.264 4.527 0.758 0.000 0.338 284 F C 0.711 176.272 175.800 -0.397 0.000 1.103 284 F CA -0.585 57.261 58.000 -0.256 0.000 1.157 284 F CB 0.225 39.029 39.000 -0.326 0.000 1.167 284 F HN 0.083 nan 8.300 nan 0.000 0.529 285 I N 4.614 125.106 120.570 -0.128 0.000 2.330 285 I HA 0.207 4.832 4.170 0.759 0.000 0.286 285 I C -0.488 175.547 176.117 -0.136 0.000 1.025 285 I CA -1.189 60.027 61.300 -0.139 0.000 1.197 285 I CB -0.313 37.645 38.000 -0.070 0.000 1.358 285 I HN 0.257 nan 8.210 nan 0.000 0.467 286 F N 4.958 124.956 119.950 0.079 0.000 2.399 286 F HA 0.329 5.310 4.527 0.757 0.000 0.342 286 F C 1.212 176.832 175.800 -0.300 0.000 1.106 286 F CA -0.491 57.376 58.000 -0.223 0.000 1.196 286 F CB 0.596 39.164 39.000 -0.720 0.000 1.163 286 F HN 0.240 nan 8.300 nan 0.000 0.547 287 K N 1.140 121.501 120.400 -0.064 0.000 2.270 287 K HA 0.283 5.058 4.320 0.759 0.000 0.276 287 K C 0.343 176.837 176.600 -0.176 0.000 1.023 287 K CA -0.541 55.704 56.287 -0.070 0.000 0.955 287 K CB 0.688 33.196 32.500 0.012 0.000 0.975 287 K HN 0.768 nan 8.250 nan 0.000 0.471 288 T N -0.746 113.810 114.554 0.003 0.000 2.766 288 T HA 0.106 4.911 4.350 0.759 0.000 0.295 288 T C 1.600 176.390 174.700 0.150 0.000 1.024 288 T CA -0.590 61.603 62.100 0.155 0.000 1.018 288 T CB 0.425 69.388 68.868 0.158 0.000 1.002 288 T HN 0.464 nan 8.240 nan 0.000 0.532 289 L N 0.113 121.460 121.223 0.206 0.000 2.012 289 L HA -0.111 4.684 4.340 0.759 0.000 0.210 289 L C 3.074 179.998 176.870 0.089 0.000 1.073 289 L CA 2.137 57.055 54.840 0.130 0.000 0.748 289 L CB -0.721 41.404 42.059 0.110 0.000 0.891 289 L HN 0.918 nan 8.230 nan 0.000 0.431 290 E N 0.558 120.811 120.200 0.088 0.000 2.085 290 E HA -0.270 4.535 4.350 0.759 0.000 0.194 290 E C 1.951 178.587 176.600 0.059 0.000 0.994 290 E CA 1.543 57.984 56.400 0.068 0.000 0.801 290 E CB 0.043 29.785 29.700 0.070 0.000 0.743 290 E HN 0.504 nan 8.360 nan 0.000 0.453 291 E N -0.181 120.056 120.200 0.062 0.000 2.268 291 E HA -0.164 4.641 4.350 0.759 0.000 0.195 291 E C 1.872 178.499 176.600 0.045 0.000 0.995 291 E CA 0.795 57.225 56.400 0.050 0.000 0.836 291 E CB 0.097 29.825 29.700 0.047 0.000 0.763 291 E HN 0.375 nan 8.360 nan 0.000 0.491 292 Q N -0.782 119.047 119.800 0.049 0.000 2.360 292 Q HA 0.091 4.886 4.340 0.759 0.000 0.202 292 Q C 0.836 176.860 176.000 0.041 0.000 0.915 292 Q CA 0.357 56.187 55.803 0.044 0.000 0.943 292 Q CB 0.906 29.671 28.738 0.046 0.000 1.064 292 Q HN 0.341 nan 8.270 nan 0.000 0.511 293 G N 1.058 109.883 108.800 0.042 0.000 2.198 293 G HA2 -0.273 4.142 3.960 0.759 0.000 0.260 293 G HA3 -0.273 4.142 3.960 0.759 0.000 0.260 293 G C -0.063 174.859 174.900 0.038 0.000 1.025 293 G CA 0.219 45.341 45.100 0.037 0.000 0.769 293 G HN 0.226 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.250 121.223 0.044 0.000 2.949 294 L HA 0.000 4.795 4.340 0.759 0.000 0.249 294 L CA 0.000 54.866 54.840 0.043 0.000 0.813 294 L CB 0.000 42.087 42.059 0.047 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502