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 1g6r_1_D DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGGKVT LSCNQTNNHN NMYWYRQDTG HGLRLIHYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLILE LATPSQTSVY FCASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSVEDLR NVTPPKVSLF EPSKAEIANK QKATLVCLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY CLSSRLRVSA DATA SEQUENCE TFWHNPRNHF RCQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRADCXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.635 176.600 0.059 0.000 1.382 1 E CA 0.000 56.416 56.400 0.027 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 A N 0.785 123.625 122.820 0.035 0.000 2.917 2 A HA 0.146 4.466 4.320 -0.000 0.000 0.286 2 A C -0.087 177.602 177.584 0.175 0.000 1.435 2 A CA 1.461 53.540 52.037 0.069 0.000 0.737 2 A CB -2.239 16.915 19.000 0.256 0.000 1.049 2 A HN 0.954 nan 8.150 nan 0.000 0.483 3 A N -0.551 122.319 122.820 0.083 0.000 2.454 3 A HA 0.832 5.152 4.320 -0.000 0.000 0.302 3 A C -0.297 177.337 177.584 0.083 0.000 1.079 3 A CA -0.023 52.093 52.037 0.131 0.000 0.731 3 A CB 1.775 20.835 19.000 0.101 0.000 1.299 3 A HN 1.484 nan 8.150 nan 0.000 0.413 4 V N 1.526 121.511 119.914 0.119 0.000 2.398 4 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 4 V C 0.249 176.391 176.094 0.081 0.000 1.026 4 V CA -0.389 61.961 62.300 0.084 0.000 0.868 4 V CB 1.393 33.272 31.823 0.094 0.000 0.982 4 V HN 0.933 nan 8.190 nan 0.000 0.443 5 T N 4.582 119.173 114.554 0.062 0.000 2.909 5 T HA 0.454 4.804 4.350 -0.000 0.000 0.289 5 T C -0.166 174.578 174.700 0.073 0.000 1.005 5 T CA -0.302 61.839 62.100 0.067 0.000 1.084 5 T CB 1.030 69.935 68.868 0.061 0.000 0.975 5 T HN 0.764 nan 8.240 nan 0.000 0.509 6 Q N 1.948 121.798 119.800 0.084 0.000 3.258 6 Q HA 0.350 4.690 4.340 -0.000 0.000 0.214 6 Q C -1.494 174.570 176.000 0.107 0.000 0.873 6 Q CA -0.259 55.613 55.803 0.115 0.000 0.752 6 Q CB 0.608 29.404 28.738 0.095 0.000 1.396 6 Q HN 0.667 nan 8.270 nan 0.000 0.463 7 S N 2.824 118.589 115.700 0.107 0.000 2.648 7 S HA 0.695 5.165 4.470 -0.000 0.000 0.305 7 S C -2.601 172.043 174.600 0.073 0.000 1.094 7 S CA -1.115 57.127 58.200 0.071 0.000 0.983 7 S CB 1.681 64.914 63.200 0.056 0.000 1.101 7 S HN 0.524 nan 8.310 nan 0.000 0.514 8 P HA 0.128 nan 4.420 nan 0.000 0.269 8 P C 0.114 177.414 177.300 0.000 0.000 1.217 8 P CA -0.117 62.996 63.100 0.022 0.000 0.783 8 P CB 0.781 32.487 31.700 0.011 0.000 0.898 9 R N 1.498 121.989 120.500 -0.016 0.000 2.055 9 R HA 0.021 4.361 4.340 -0.000 0.000 0.228 9 R C 0.818 177.005 176.300 -0.187 0.000 1.143 9 R CA 1.141 57.194 56.100 -0.079 0.000 0.945 9 R CB -0.289 29.975 30.300 -0.060 0.000 0.841 9 R HN 0.645 nan 8.270 nan 0.000 0.429 10 N N 0.598 119.162 118.700 -0.226 0.000 2.335 10 N HA 0.325 5.065 4.740 -0.000 0.000 0.304 10 N C -1.114 174.352 175.510 -0.072 0.000 1.135 10 N CA -0.681 52.171 53.050 -0.330 0.000 0.817 10 N CB 1.954 40.058 38.487 -0.638 0.000 1.294 10 N HN -0.180 nan 8.380 nan 0.000 0.497 11 K N 0.770 121.183 120.400 0.021 0.000 2.610 11 K HA 0.567 4.887 4.320 -0.000 0.000 0.278 11 K C -2.212 174.500 176.600 0.185 0.000 0.964 11 K CA -0.463 55.882 56.287 0.098 0.000 0.859 11 K CB 1.592 34.110 32.500 0.029 0.000 1.434 11 K HN 0.315 nan 8.250 nan 0.000 0.410 12 V N 0.664 120.643 119.914 0.107 0.000 3.204 12 V HA 0.985 5.105 4.120 -0.000 0.000 0.298 12 V C -1.309 174.822 176.094 0.061 0.000 1.328 12 V CA -0.202 62.149 62.300 0.086 0.000 1.035 12 V CB 1.955 33.796 31.823 0.030 0.000 1.095 12 V HN 1.096 nan 8.190 nan 0.000 0.442 13 A N 1.232 124.089 122.820 0.061 0.000 2.544 13 A HA 0.855 5.175 4.320 -0.000 0.000 0.291 13 A C -1.124 176.492 177.584 0.052 0.000 1.055 13 A CA 0.005 52.073 52.037 0.051 0.000 0.651 13 A CB 1.362 20.376 19.000 0.025 0.000 1.296 13 A HN 1.908 nan 8.150 nan 0.000 0.431 14 V N -1.105 118.835 119.914 0.044 0.000 2.863 14 V HA 0.743 4.863 4.120 -0.000 0.000 0.307 14 V C 0.596 176.698 176.094 0.015 0.000 1.061 14 V CA -0.084 62.238 62.300 0.037 0.000 1.024 14 V CB 0.576 32.420 31.823 0.034 0.000 1.049 14 V HN 1.226 nan 8.190 nan 0.000 0.471 15 T N 2.593 117.154 114.554 0.013 0.000 2.785 15 T HA 0.198 4.548 4.350 -0.000 0.000 0.339 15 T C 1.543 176.234 174.700 -0.016 0.000 1.047 15 T CA 1.578 63.677 62.100 -0.003 0.000 1.135 15 T CB -0.512 68.356 68.868 -0.000 0.000 1.085 15 T HN 2.317 nan 8.240 nan 0.000 0.510 16 G N 0.924 109.706 108.800 -0.030 0.000 2.284 16 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.268 16 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.268 16 G C 0.625 175.499 174.900 -0.043 0.000 0.980 16 G CA 0.694 45.771 45.100 -0.038 0.000 0.631 16 G HN 1.265 nan 8.290 nan 0.000 0.548 17 G N -0.509 108.268 108.800 -0.037 0.000 2.699 17 G HA2 0.409 4.369 3.960 -0.000 0.000 0.246 17 G HA3 0.409 4.369 3.960 -0.000 0.000 0.246 17 G C -0.010 174.852 174.900 -0.063 0.000 1.219 17 G CA 0.487 45.563 45.100 -0.039 0.000 0.866 17 G HN 0.693 nan 8.290 nan 0.000 0.572 18 K N -0.145 120.217 120.400 -0.062 0.000 2.578 18 K HA 0.503 4.823 4.320 -0.000 0.000 0.250 18 K C -1.254 175.296 176.600 -0.083 0.000 0.955 18 K CA -0.562 55.674 56.287 -0.085 0.000 0.825 18 K CB 1.781 34.234 32.500 -0.078 0.000 1.151 18 K HN 0.281 nan 8.250 nan 0.000 0.432 19 V N 2.037 121.886 119.914 -0.109 0.000 2.815 19 V HA 0.475 4.595 4.120 -0.000 0.000 0.314 19 V C -0.235 175.774 176.094 -0.142 0.000 1.064 19 V CA -0.816 61.421 62.300 -0.105 0.000 0.952 19 V CB 2.043 33.807 31.823 -0.098 0.000 1.020 19 V HN 0.783 nan 8.190 nan 0.000 0.439 20 T N 4.678 119.160 114.554 -0.119 0.000 3.250 20 T HA 0.375 4.725 4.350 -0.000 0.000 0.391 20 T C -0.228 174.397 174.700 -0.126 0.000 1.502 20 T CA -0.330 61.687 62.100 -0.139 0.000 1.320 20 T CB -0.082 68.729 68.868 -0.095 0.000 1.102 20 T HN 0.617 nan 8.240 nan 0.000 0.610 21 L N 1.026 122.135 121.223 -0.190 0.000 2.456 21 L HA 0.563 4.903 4.340 -0.000 0.000 0.277 21 L C 0.354 177.193 176.870 -0.051 0.000 1.124 21 L CA -0.360 54.402 54.840 -0.130 0.000 0.880 21 L CB 0.007 41.937 42.059 -0.215 0.000 1.192 21 L HN 0.235 nan 8.230 nan 0.000 0.463 22 S N 2.866 118.599 115.700 0.055 0.000 2.652 22 S HA 0.525 4.995 4.470 -0.000 0.000 0.267 22 S C -0.123 174.635 174.600 0.264 0.000 1.201 22 S CA -0.442 57.833 58.200 0.125 0.000 0.996 22 S CB 1.503 64.753 63.200 0.084 0.000 1.054 22 S HN 0.927 nan 8.310 nan 0.000 0.561 23 C N 2.260 121.702 119.300 0.235 0.000 3.101 23 C HA 0.297 4.757 4.460 -0.000 0.000 0.401 23 C C -0.396 174.693 174.990 0.166 0.000 1.075 23 C CA -0.933 58.216 59.018 0.218 0.000 1.281 23 C CB -1.099 26.800 27.740 0.264 0.000 1.667 23 C HN 0.897 nan 8.230 nan 0.000 0.517 24 N N 2.656 121.422 118.700 0.112 0.000 2.383 24 N HA 0.475 5.215 4.740 -0.000 0.000 0.288 24 N C -0.572 174.978 175.510 0.067 0.000 1.320 24 N CA -0.142 52.959 53.050 0.085 0.000 0.941 24 N CB 0.234 38.757 38.487 0.060 0.000 1.078 24 N HN 0.911 nan 8.380 nan 0.000 0.509 25 Q N -0.457 119.364 119.800 0.035 0.000 2.913 25 Q HA 0.047 4.387 4.340 -0.000 0.000 0.213 25 Q C -1.761 174.221 176.000 -0.030 0.000 0.981 25 Q CA -0.270 55.536 55.803 0.004 0.000 1.133 25 Q CB 0.180 28.924 28.738 0.009 0.000 1.839 25 Q HN 0.689 nan 8.270 nan 0.000 0.540 26 T N 0.612 115.133 114.554 -0.056 0.000 3.393 26 T HA 0.378 4.728 4.350 -0.000 0.000 0.255 26 T C -0.190 174.423 174.700 -0.146 0.000 1.008 26 T CA 0.066 62.120 62.100 -0.077 0.000 1.053 26 T CB -0.641 68.200 68.868 -0.045 0.000 1.120 26 T HN 0.617 nan 8.240 nan 0.000 0.538 27 N N 0.195 118.758 118.700 -0.229 0.000 2.217 27 N HA 0.138 4.878 4.740 -0.000 0.000 0.239 27 N C 0.365 175.524 175.510 -0.586 0.000 1.330 27 N CA -0.679 52.109 53.050 -0.438 0.000 0.838 27 N CB -0.226 37.904 38.487 -0.595 0.000 1.287 27 N HN 0.153 nan 8.380 nan 0.000 0.498 28 N N 0.166 118.678 118.700 -0.313 0.000 2.653 28 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 28 N C -0.965 174.428 175.510 -0.195 0.000 1.154 28 N CA 1.044 53.961 53.050 -0.222 0.000 0.780 28 N CB -1.389 36.988 38.487 -0.184 0.000 1.155 28 N HN 0.576 nan 8.380 nan 0.000 0.570 29 H N 1.545 120.551 119.070 -0.106 0.000 3.082 29 H HA 0.078 4.634 4.556 -0.000 0.000 0.275 29 H C 1.394 176.664 175.328 -0.096 0.000 1.032 29 H CA 0.050 56.038 56.048 -0.100 0.000 1.477 29 H CB 0.482 30.174 29.762 -0.117 0.000 1.520 29 H HN 0.176 nan 8.280 nan 0.000 0.521 30 N N 2.667 121.392 118.700 0.043 0.000 2.149 30 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 30 N C -0.013 175.434 175.510 -0.104 0.000 1.019 30 N CA 0.947 53.984 53.050 -0.022 0.000 0.857 30 N CB -0.029 38.456 38.487 -0.003 0.000 0.997 30 N HN 0.535 nan 8.380 nan 0.000 0.426 31 N N 0.148 118.768 118.700 -0.133 0.000 2.529 31 N HA 0.373 5.113 4.740 -0.000 0.000 0.278 31 N C -0.461 174.899 175.510 -0.251 0.000 1.146 31 N CA 0.311 53.179 53.050 -0.303 0.000 0.980 31 N CB 0.966 39.313 38.487 -0.232 0.000 1.124 31 N HN 0.030 nan 8.380 nan 0.000 0.458 32 M N 1.486 120.755 119.600 -0.552 0.000 2.465 32 M HA 0.375 4.854 4.480 -0.000 0.000 0.284 32 M C -1.592 174.454 176.300 -0.423 0.000 1.212 32 M CA -0.594 54.508 55.300 -0.331 0.000 0.910 32 M CB 1.728 34.034 32.600 -0.489 0.000 1.725 32 M HN 0.498 nan 8.290 nan 0.000 0.477 33 Y N -0.819 119.546 120.300 0.108 0.000 3.071 33 Y HA 0.703 5.253 4.550 -0.000 0.000 0.301 33 Y C -1.569 174.525 175.900 0.324 0.000 1.657 33 Y CA -1.496 56.810 58.100 0.344 0.000 1.078 33 Y CB 1.094 39.668 38.460 0.191 0.000 1.465 33 Y HN 0.708 nan 8.280 nan 0.000 0.496 34 W N -0.022 121.566 121.300 0.480 0.000 3.889 34 W HA 0.520 5.180 4.660 -0.000 0.000 0.310 34 W C -1.984 174.679 176.519 0.241 0.000 1.167 34 W CA -0.514 57.039 57.345 0.346 0.000 1.299 34 W CB 0.848 30.412 29.460 0.173 0.000 1.214 34 W HN 0.235 nan 8.180 nan 0.000 0.451 35 Y N 1.469 122.079 120.300 0.517 0.000 2.534 35 Y HA 0.623 5.173 4.550 -0.000 0.000 0.329 35 Y C 0.352 176.523 175.900 0.451 0.000 1.154 35 Y CA -1.337 57.004 58.100 0.401 0.000 1.192 35 Y CB 1.803 40.441 38.460 0.296 0.000 1.275 35 Y HN 0.228 nan 8.280 nan 0.000 0.491 36 R N 2.201 122.947 120.500 0.409 0.000 2.310 36 R HA 0.234 4.574 4.340 -0.000 0.000 0.316 36 R C -1.108 175.246 176.300 0.089 0.000 1.004 36 R CA -0.540 55.614 56.100 0.091 0.000 0.900 36 R CB 0.622 30.950 30.300 0.046 0.000 1.152 36 R HN 0.762 nan 8.270 nan 0.000 0.513 37 Q N 3.369 123.233 119.800 0.107 0.000 2.323 37 Q HA 0.103 4.443 4.340 -0.000 0.000 0.257 37 Q C -1.254 174.761 176.000 0.025 0.000 1.022 37 Q CA 0.111 55.984 55.803 0.117 0.000 0.919 37 Q CB 0.830 29.710 28.738 0.236 0.000 1.220 37 Q HN 0.481 nan 8.270 nan 0.000 0.427 38 D N 2.340 122.762 120.400 0.037 0.000 2.780 38 D HA 0.154 4.794 4.640 -0.000 0.000 0.242 38 D C -0.643 175.703 176.300 0.075 0.000 1.135 38 D CA -0.289 53.725 54.000 0.023 0.000 0.859 38 D CB 1.786 42.568 40.800 -0.031 0.000 1.530 38 D HN 0.609 nan 8.370 nan 0.000 0.493 39 T N -1.175 113.419 114.554 0.066 0.000 2.946 39 T HA 0.361 4.711 4.350 -0.000 0.000 0.312 39 T C 1.352 176.145 174.700 0.155 0.000 1.066 39 T CA 0.514 62.663 62.100 0.080 0.000 1.138 39 T CB 0.870 69.772 68.868 0.057 0.000 1.014 39 T HN 0.739 nan 8.240 nan 0.000 0.544 40 G N 2.350 111.225 108.800 0.124 0.000 2.284 40 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.247 40 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.247 40 G C 0.546 175.473 174.900 0.046 0.000 1.012 40 G CA 0.774 45.945 45.100 0.119 0.000 0.618 40 G HN 0.931 nan 8.290 nan 0.000 0.521 41 H N -0.439 118.646 119.070 0.024 0.000 3.400 41 H HA 0.486 5.042 4.556 -0.000 0.000 0.251 41 H C 1.724 177.071 175.328 0.032 0.000 1.040 41 H CA 1.126 57.193 56.048 0.033 0.000 1.175 41 H CB 0.632 30.422 29.762 0.047 0.000 1.487 41 H HN 1.508 nan 8.280 nan 0.000 0.505 42 G N 0.777 109.665 108.800 0.147 0.000 2.525 42 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 42 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 42 G C -0.638 174.326 174.900 0.107 0.000 1.238 42 G CA -0.245 44.901 45.100 0.076 0.000 0.926 42 G HN 0.154 nan 8.290 nan 0.000 0.574 43 L N 0.780 122.059 121.223 0.093 0.000 2.456 43 L HA 0.810 5.150 4.340 -0.000 0.000 0.257 43 L C 1.117 178.164 176.870 0.295 0.000 1.162 43 L CA 0.285 55.242 54.840 0.195 0.000 0.808 43 L CB 1.080 43.220 42.059 0.135 0.000 1.136 43 L HN 0.761 nan 8.230 nan 0.000 0.466 44 R N 0.654 121.393 120.500 0.399 0.000 2.643 44 R HA 0.525 4.865 4.340 -0.000 0.000 0.269 44 R C -1.736 174.645 176.300 0.136 0.000 1.037 44 R CA -0.987 55.280 56.100 0.279 0.000 0.894 44 R CB 1.600 31.997 30.300 0.162 0.000 1.238 44 R HN 0.241 nan 8.270 nan 0.000 0.459 45 L N 2.537 123.725 121.223 -0.059 0.000 2.326 45 L HA 0.343 4.683 4.340 -0.000 0.000 0.278 45 L C -0.153 176.655 176.870 -0.104 0.000 1.092 45 L CA 0.335 54.982 54.840 -0.321 0.000 0.810 45 L CB 1.054 42.972 42.059 -0.235 0.000 1.153 45 L HN 0.725 nan 8.230 nan 0.000 0.439 46 I N 2.296 122.819 120.570 -0.078 0.000 3.518 46 I HA 0.255 4.425 4.170 -0.000 0.000 0.260 46 I C -0.340 175.784 176.117 0.010 0.000 1.148 46 I CA 0.088 61.373 61.300 -0.026 0.000 1.440 46 I CB -0.050 37.855 38.000 -0.159 0.000 1.485 46 I HN 0.532 nan 8.210 nan 0.000 0.456 47 H N -0.689 118.376 119.070 -0.009 0.000 2.894 47 H HA 0.596 5.152 4.556 -0.000 0.000 0.367 47 H C -1.456 174.035 175.328 0.272 0.000 1.144 47 H CA -0.930 55.127 56.048 0.015 0.000 1.180 47 H CB 1.509 31.306 29.762 0.058 0.000 1.758 47 H HN 0.035 nan 8.280 nan 0.000 0.541 48 Y N -0.735 119.731 120.300 0.276 0.000 2.609 48 Y HA 0.805 5.355 4.550 -0.000 0.000 0.342 48 Y C -0.592 175.255 175.900 -0.088 0.000 1.058 48 Y CA -1.292 56.832 58.100 0.041 0.000 1.055 48 Y CB 1.634 39.956 38.460 -0.230 0.000 1.292 48 Y HN 0.542 nan 8.280 nan 0.000 0.476 49 S N 0.126 115.692 115.700 -0.223 0.000 2.548 49 S HA 0.440 4.910 4.470 -0.000 0.000 0.276 49 S C -1.493 172.988 174.600 -0.197 0.000 1.129 49 S CA -0.596 57.484 58.200 -0.200 0.000 0.931 49 S CB 0.554 63.424 63.200 -0.549 0.000 1.068 49 S HN 0.612 nan 8.310 nan 0.000 0.480 50 Y N 3.273 123.455 120.300 -0.195 0.000 2.495 50 Y HA 0.464 5.014 4.550 -0.000 0.000 0.293 50 Y C 1.556 177.378 175.900 -0.129 0.000 1.186 50 Y CA 0.430 58.439 58.100 -0.151 0.000 1.266 50 Y CB -0.152 38.261 38.460 -0.078 0.000 1.101 50 Y HN 1.122 nan 8.280 nan 0.000 0.517 51 G N -0.235 108.545 108.800 -0.033 0.000 2.566 51 G HA2 0.173 4.133 3.960 -0.000 0.000 0.599 51 G HA3 0.173 4.133 3.960 -0.000 0.000 0.599 51 G C -0.305 174.589 174.900 -0.010 0.000 1.292 51 G CA -0.806 44.271 45.100 -0.038 0.000 0.922 51 G HN 0.642 nan 8.290 nan 0.000 0.514 52 A N -0.495 122.325 122.820 -0.000 0.000 2.359 52 A HA 0.419 4.739 4.320 -0.000 0.000 0.302 52 A C 2.544 180.138 177.584 0.016 0.000 0.866 52 A CA 2.615 54.660 52.037 0.014 0.000 1.251 52 A CB -0.807 18.201 19.000 0.012 0.000 0.694 52 A HN 3.031 nan 8.150 nan 0.000 0.325 53 G N 1.323 110.141 108.800 0.030 0.000 2.200 53 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.267 53 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.267 53 G C 0.472 175.387 174.900 0.026 0.000 0.993 53 G CA 1.202 46.320 45.100 0.030 0.000 0.701 53 G HN 2.099 nan 8.290 nan 0.000 0.524 54 S N -0.891 114.826 115.700 0.027 0.000 2.537 54 S HA 0.823 5.293 4.470 -0.000 0.000 0.301 54 S C -0.177 174.462 174.600 0.066 0.000 1.092 54 S CA 0.476 58.692 58.200 0.027 0.000 1.048 54 S CB 1.905 65.122 63.200 0.029 0.000 1.053 54 S HN 0.716 nan 8.310 nan 0.000 0.501 55 T N 3.165 117.767 114.554 0.081 0.000 4.058 55 T HA 0.150 4.500 4.350 -0.000 0.000 0.297 55 T C -1.318 173.416 174.700 0.057 0.000 0.675 55 T CA -0.510 61.678 62.100 0.147 0.000 0.974 55 T CB 0.530 69.546 68.868 0.247 0.000 1.115 55 T HN 0.666 nan 8.240 nan 0.000 0.480 56 E N 2.330 122.491 120.200 -0.065 0.000 2.204 56 E HA 0.429 4.779 4.350 -0.000 0.000 0.276 56 E C 0.086 176.335 176.600 -0.586 0.000 0.974 56 E CA -0.872 55.381 56.400 -0.245 0.000 0.815 56 E CB 1.018 30.622 29.700 -0.161 0.000 1.119 56 E HN 0.332 nan 8.360 nan 0.000 0.393 57 K N 0.875 120.960 120.400 -0.525 0.000 2.274 57 K HA 0.031 4.351 4.320 -0.000 0.000 0.255 57 K C 0.440 176.590 176.600 -0.750 0.000 1.005 57 K CA 0.534 56.376 56.287 -0.742 0.000 0.864 57 K CB 0.441 32.689 32.500 -0.421 0.000 1.013 57 K HN 0.667 nan 8.250 nan 0.000 0.519 58 G N -0.552 107.926 108.800 -0.537 0.000 2.844 58 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.204 58 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.204 58 G C -0.074 174.783 174.900 -0.072 0.000 1.815 58 G CA 0.232 45.203 45.100 -0.216 0.000 0.739 58 G HN 0.675 nan 8.290 nan 0.000 0.807 59 D N -0.989 119.389 120.400 -0.037 0.000 2.486 59 D HA 0.215 4.855 4.640 -0.000 0.000 0.243 59 D C 0.043 176.356 176.300 0.020 0.000 1.146 59 D CA 0.067 54.074 54.000 0.011 0.000 0.821 59 D CB 1.238 42.067 40.800 0.048 0.000 1.201 59 D HN 0.203 nan 8.370 nan 0.000 0.525 60 I N 2.587 123.160 120.570 0.006 0.000 2.917 60 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 60 I C -2.041 174.132 176.117 0.093 0.000 1.510 60 I CA -1.279 60.052 61.300 0.052 0.000 0.858 60 I CB 2.125 40.149 38.000 0.040 0.000 1.862 60 I HN -0.207 nan 8.210 nan 0.000 0.615 61 P HA -0.066 nan 4.420 nan 0.000 0.217 61 P C -0.041 177.505 177.300 0.410 0.000 1.154 61 P CA 0.837 64.139 63.100 0.336 0.000 0.841 61 P CB 0.085 31.850 31.700 0.108 0.000 0.790 62 D N 1.864 122.414 120.400 0.250 0.000 2.950 62 D HA 0.154 4.794 4.640 -0.000 0.000 0.265 62 D C 1.323 177.717 176.300 0.156 0.000 1.405 62 D CA 1.891 55.995 54.000 0.174 0.000 0.998 62 D CB -0.661 40.213 40.800 0.122 0.000 1.154 62 D HN 0.336 nan 8.370 nan 0.000 0.586 66 K N 1.883 122.092 120.400 -0.318 0.000 2.656 66 K HA 0.788 5.108 4.320 -0.000 0.000 0.241 66 K C -0.960 175.434 176.600 -0.344 0.000 0.967 66 K CA -0.673 55.431 56.287 -0.305 0.000 0.946 66 K CB 1.979 34.380 32.500 -0.165 0.000 1.164 66 K HN 0.682 nan 8.250 nan 0.000 0.459 67 A N 1.562 124.155 122.820 -0.379 0.000 2.354 67 A HA 0.421 4.741 4.320 -0.000 0.000 0.269 67 A C -0.196 177.386 177.584 -0.005 0.000 1.109 67 A CA -0.262 51.642 52.037 -0.221 0.000 0.800 67 A CB 0.995 20.001 19.000 0.009 0.000 1.045 67 A HN 0.467 nan 8.150 nan 0.000 0.489 68 S N 1.052 116.750 115.700 -0.003 0.000 2.659 68 S HA 0.534 5.004 4.470 -0.000 0.000 0.312 68 S C -0.544 174.229 174.600 0.288 0.000 1.114 68 S CA -0.678 57.588 58.200 0.110 0.000 1.063 68 S CB 0.533 63.745 63.200 0.020 0.000 0.996 68 S HN 0.689 nan 8.310 nan 0.000 0.478 69 R N 6.232 126.924 120.500 0.320 0.000 2.280 69 R HA 0.451 4.791 4.340 -0.000 0.000 0.326 69 R C -1.653 174.745 176.300 0.164 0.000 1.080 69 R CA -1.942 54.349 56.100 0.318 0.000 1.002 69 R CB 0.698 31.105 30.300 0.179 0.000 1.136 69 R HN 0.457 nan 8.270 nan 0.000 0.509 70 P HA -0.017 nan 4.420 nan 0.000 0.196 70 P C -0.234 177.109 177.300 0.072 0.000 1.105 70 P CA 0.315 63.471 63.100 0.094 0.000 0.866 70 P CB 0.172 31.927 31.700 0.091 0.000 0.706 71 S N -2.684 113.057 115.700 0.069 0.000 2.648 71 S HA 0.259 4.729 4.470 -0.000 0.000 0.305 71 S C 1.007 175.633 174.600 0.044 0.000 1.094 71 S CA -0.389 57.838 58.200 0.045 0.000 0.983 71 S CB 1.318 64.540 63.200 0.035 0.000 1.101 71 S HN 0.071 nan 8.310 nan 0.000 0.514 72 Q N 1.880 121.692 119.800 0.020 0.000 2.084 72 Q HA -0.269 4.071 4.340 -0.000 0.000 0.215 72 Q C 1.254 177.265 176.000 0.017 0.000 1.020 72 Q CA 3.155 58.961 55.803 0.005 0.000 0.887 72 Q CB -0.722 28.012 28.738 -0.007 0.000 0.975 72 Q HN 0.805 nan 8.270 nan 0.000 0.413 73 E N 0.955 121.169 120.200 0.024 0.000 2.037 73 E HA -0.138 4.212 4.350 -0.000 0.000 0.214 73 E C 0.408 177.056 176.600 0.080 0.000 1.041 73 E CA 1.606 58.026 56.400 0.035 0.000 0.872 73 E CB -0.495 29.224 29.700 0.031 0.000 0.785 73 E HN 0.493 nan 8.360 nan 0.000 0.476 74 N N -0.068 118.697 118.700 0.108 0.000 2.354 74 N HA 0.298 5.038 4.740 -0.000 0.000 0.246 74 N C -0.693 175.005 175.510 0.315 0.000 1.285 74 N CA 0.041 53.196 53.050 0.175 0.000 0.925 74 N CB 0.657 39.227 38.487 0.139 0.000 1.174 74 N HN 0.068 nan 8.380 nan 0.000 0.478 75 F N 0.063 120.103 119.950 0.150 0.000 3.311 75 F HA 0.132 4.659 4.527 -0.000 0.000 0.335 75 F C -1.174 174.873 175.800 0.411 0.000 1.040 75 F CA -0.790 57.349 58.000 0.232 0.000 1.391 75 F CB -0.196 38.935 39.000 0.217 0.000 1.697 75 F HN 0.480 nan 8.300 nan 0.000 0.806 76 S N 5.171 120.854 115.700 -0.028 0.000 2.648 76 S HA 0.915 5.385 4.470 -0.000 0.000 0.305 76 S C -1.283 172.960 174.600 -0.595 0.000 1.094 76 S CA -0.810 57.283 58.200 -0.178 0.000 0.983 76 S CB 2.510 65.652 63.200 -0.096 0.000 1.101 76 S HN 0.780 nan 8.310 nan 0.000 0.514 77 L N 0.644 121.351 121.223 -0.861 0.000 2.376 77 L HA 0.754 5.094 4.340 -0.000 0.000 0.267 77 L C -1.119 175.443 176.870 -0.512 0.000 1.035 77 L CA -1.082 53.251 54.840 -0.845 0.000 0.800 77 L CB 0.870 42.230 42.059 -1.164 0.000 1.290 77 L HN 0.863 nan 8.230 nan 0.000 0.462 78 I N 2.583 122.905 120.570 -0.413 0.000 2.607 78 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 78 I C -1.488 174.452 176.117 -0.295 0.000 1.129 78 I CA -0.667 60.452 61.300 -0.303 0.000 1.042 78 I CB 1.976 39.842 38.000 -0.224 0.000 1.242 78 I HN 0.412 nan 8.210 nan 0.000 0.421 79 L N 3.352 124.406 121.223 -0.282 0.000 2.529 79 L HA 0.521 4.861 4.340 -0.000 0.000 0.246 79 L C 0.854 177.600 176.870 -0.208 0.000 1.394 79 L CA -0.403 54.256 54.840 -0.302 0.000 0.906 79 L CB 0.106 41.941 42.059 -0.374 0.000 1.170 79 L HN 0.399 nan 8.230 nan 0.000 0.501 80 E N 0.931 121.031 120.200 -0.167 0.000 2.037 80 E HA -0.208 4.142 4.350 -0.000 0.000 0.214 80 E C 0.805 177.338 176.600 -0.111 0.000 1.041 80 E CA 1.654 57.983 56.400 -0.119 0.000 0.872 80 E CB -0.118 29.525 29.700 -0.096 0.000 0.785 80 E HN 0.526 nan 8.360 nan 0.000 0.476 81 L N 0.728 121.883 121.223 -0.114 0.000 2.331 81 L HA 0.356 4.696 4.340 -0.000 0.000 0.278 81 L C -0.249 176.547 176.870 -0.124 0.000 1.106 81 L CA -0.257 54.524 54.840 -0.098 0.000 0.824 81 L CB 0.939 42.948 42.059 -0.083 0.000 1.142 81 L HN 0.070 nan 8.230 nan 0.000 0.443 82 A N 3.598 126.360 122.820 -0.096 0.000 2.252 82 A HA 0.805 5.125 4.320 -0.000 0.000 0.305 82 A C -0.092 177.447 177.584 -0.073 0.000 1.097 82 A CA 0.088 52.066 52.037 -0.098 0.000 0.849 82 A CB 0.983 19.943 19.000 -0.067 0.000 1.142 82 A HN 0.892 nan 8.150 nan 0.000 0.499 83 T N -0.073 114.444 114.554 -0.061 0.000 3.289 83 T HA 0.424 4.774 4.350 -0.000 0.000 0.370 83 T C -2.637 172.064 174.700 0.003 0.000 1.546 83 T CA -0.391 61.691 62.100 -0.028 0.000 1.144 83 T CB 1.703 70.547 68.868 -0.038 0.000 1.379 83 T HN 0.335 nan 8.240 nan 0.000 0.478 84 P HA -0.051 nan 4.420 nan 0.000 0.228 84 P C 1.481 178.820 177.300 0.064 0.000 1.151 84 P CA 1.113 64.247 63.100 0.056 0.000 0.770 84 P CB 0.001 31.737 31.700 0.060 0.000 0.786 85 S N 0.022 115.751 115.700 0.049 0.000 2.402 85 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 85 S C 1.841 176.499 174.600 0.097 0.000 1.021 85 S CA 0.756 58.992 58.200 0.060 0.000 0.974 85 S CB -1.150 62.077 63.200 0.045 0.000 0.800 85 S HN 0.230 nan 8.310 nan 0.000 0.484 86 Q N 1.381 121.237 119.800 0.094 0.000 2.373 86 Q HA 0.153 4.493 4.340 -0.000 0.000 0.206 86 Q C -0.418 175.738 176.000 0.260 0.000 0.942 86 Q CA 0.116 56.028 55.803 0.181 0.000 0.953 86 Q CB -0.017 28.721 28.738 0.001 0.000 1.022 86 Q HN 0.450 nan 8.270 nan 0.000 0.502 87 T N 0.563 115.220 114.554 0.171 0.000 2.761 87 T HA 0.331 4.681 4.350 -0.000 0.000 0.296 87 T C -0.094 174.676 174.700 0.116 0.000 0.934 87 T CA -0.030 62.167 62.100 0.160 0.000 1.091 87 T CB 1.039 69.976 68.868 0.115 0.000 0.896 87 T HN 0.162 nan 8.240 nan 0.000 0.515 88 S N 2.479 118.238 115.700 0.099 0.000 2.640 88 S HA 0.334 4.803 4.470 -0.000 0.000 0.276 88 S C -1.908 172.603 174.600 -0.149 0.000 1.170 88 S CA -0.746 57.409 58.200 -0.076 0.000 1.046 88 S CB 0.184 63.246 63.200 -0.229 0.000 1.229 88 S HN 0.419 nan 8.310 nan 0.000 0.464 89 V N 2.610 122.370 119.914 -0.257 0.000 2.357 89 V HA 0.615 4.735 4.120 -0.000 0.000 0.284 89 V C -1.308 174.636 176.094 -0.250 0.000 1.018 89 V CA -0.303 61.879 62.300 -0.197 0.000 0.841 89 V CB 0.263 32.067 31.823 -0.031 0.000 0.991 89 V HN 0.681 nan 8.190 nan 0.000 0.437 90 Y N 4.135 124.434 120.300 -0.002 0.000 2.549 90 Y HA 0.839 5.389 4.550 -0.000 0.000 0.339 90 Y C -0.464 175.525 175.900 0.147 0.000 1.053 90 Y CA -1.084 57.178 58.100 0.270 0.000 1.105 90 Y CB 1.958 40.596 38.460 0.298 0.000 1.258 90 Y HN 0.507 nan 8.280 nan 0.000 0.478 91 F N 0.044 120.380 119.950 0.644 0.000 2.601 91 F HA 0.558 5.085 4.527 -0.000 0.000 0.309 91 F C -0.840 174.862 175.800 -0.163 0.000 1.089 91 F CA -1.579 56.595 58.000 0.289 0.000 0.940 91 F CB 1.270 40.450 39.000 0.300 0.000 1.273 91 F HN 0.533 nan 8.300 nan 0.000 0.450 92 C N 1.147 119.962 119.300 -0.808 0.000 2.319 92 C HA 0.993 5.453 4.460 -0.000 0.000 0.335 92 C C -0.021 174.713 174.990 -0.427 0.000 1.274 92 C CA -0.698 57.479 59.018 -1.402 0.000 1.806 92 C CB -0.072 26.625 27.740 -1.738 0.000 2.329 92 C HN 1.045 nan 8.230 nan 0.000 0.524 93 A N 2.982 125.669 122.820 -0.220 0.000 2.454 93 A HA 0.967 5.287 4.320 -0.000 0.000 0.302 93 A C -0.019 177.594 177.584 0.048 0.000 1.079 93 A CA -0.056 51.860 52.037 -0.202 0.000 0.731 93 A CB 1.481 20.087 19.000 -0.656 0.000 1.299 93 A HN 1.584 nan 8.150 nan 0.000 0.413 94 S N -0.271 115.440 115.700 0.018 0.000 2.795 94 S HA 0.911 5.381 4.470 -0.000 0.000 0.308 94 S C 0.145 174.735 174.600 -0.017 0.000 1.098 94 S CA -0.286 57.964 58.200 0.084 0.000 0.934 94 S CB 1.635 64.893 63.200 0.097 0.000 1.300 94 S HN 2.432 nan 8.310 nan 0.000 0.566 95 G N -0.522 108.144 108.800 -0.224 0.000 3.541 95 G HA2 0.394 4.354 3.960 -0.000 0.000 0.236 95 G HA3 0.394 4.354 3.960 -0.000 0.000 0.236 95 G C 0.199 174.870 174.900 -0.381 0.000 3.926 95 G CA -0.325 44.572 45.100 -0.337 0.000 0.465 95 G HN 1.205 nan 8.290 nan 0.000 0.274 96 G N 0.003 108.335 108.800 -0.780 0.000 2.899 96 G HA2 0.489 4.449 3.960 -0.000 0.000 0.258 96 G HA3 0.489 4.449 3.960 -0.000 0.000 0.258 96 G C 1.160 176.028 174.900 -0.054 0.000 0.765 96 G CA 1.446 46.483 45.100 -0.106 0.000 2.018 96 G HN 1.788 nan 8.290 nan 0.000 0.587 97 G N -0.956 107.793 108.800 -0.086 0.000 3.154 97 G HA2 0.441 4.401 3.960 -0.000 0.000 0.114 97 G HA3 0.441 4.401 3.960 -0.000 0.000 0.114 97 G C 0.362 175.219 174.900 -0.071 0.000 2.421 97 G CA 0.333 45.401 45.100 -0.053 0.000 1.271 97 G HN 1.531 nan 8.290 nan 0.000 0.371 106 L N 2.464 123.604 121.223 -0.139 0.000 2.503 106 L HA 0.297 4.637 4.340 -0.000 0.000 0.287 106 L C -0.356 176.491 176.870 -0.039 0.000 1.252 106 L CA 0.147 54.901 54.840 -0.142 0.000 0.835 106 L CB 0.155 41.985 42.059 -0.382 0.000 1.099 106 L HN 0.444 nan 8.230 nan 0.000 0.516 107 Y N 0.670 120.864 120.300 -0.177 0.000 2.361 107 Y HA 0.442 4.992 4.550 -0.000 0.000 0.337 107 Y C -0.063 175.794 175.900 -0.072 0.000 0.965 107 Y CA -0.699 57.392 58.100 -0.014 0.000 1.091 107 Y CB 1.411 39.893 38.460 0.036 0.000 1.182 107 Y HN 0.184 nan 8.280 nan 0.000 0.450 108 F N 0.937 120.902 119.950 0.024 0.000 2.368 108 F HA 0.674 5.201 4.527 -0.000 0.000 0.315 108 F C 1.105 176.952 175.800 0.078 0.000 1.145 108 F CA -0.635 57.361 58.000 -0.007 0.000 1.095 108 F CB 0.762 39.670 39.000 -0.153 0.000 1.286 108 F HN 0.526 nan 8.300 nan 0.000 0.530 109 G N -0.394 108.594 108.800 0.314 0.000 2.462 109 G HA2 0.493 4.453 3.960 -0.000 0.000 0.319 109 G HA3 0.493 4.453 3.960 -0.000 0.000 0.319 109 G C 0.447 175.567 174.900 0.365 0.000 1.171 109 G CA -0.251 44.990 45.100 0.234 0.000 0.920 109 G HN 0.885 nan 8.290 nan 0.000 0.499 110 A N 0.242 123.192 122.820 0.216 0.000 1.862 110 A HA 0.393 4.713 4.320 -0.000 0.000 0.217 110 A C 1.495 179.208 177.584 0.215 0.000 1.251 110 A CA 2.355 54.502 52.037 0.184 0.000 0.673 110 A CB -0.955 18.098 19.000 0.087 0.000 0.843 110 A HN 2.487 nan 8.150 nan 0.000 0.458 111 G N -4.771 103.998 108.800 -0.050 0.000 2.352 111 G HA2 0.496 4.456 3.960 -0.000 0.000 0.305 111 G HA3 0.496 4.456 3.960 -0.000 0.000 0.305 111 G C -0.889 173.797 174.900 -0.358 0.000 1.537 111 G CA -0.096 44.659 45.100 -0.574 0.000 0.959 111 G HN 0.824 nan 8.290 nan 0.000 0.668 112 T N 0.619 114.922 114.554 -0.419 0.000 2.909 112 T HA 0.694 5.044 4.350 -0.000 0.000 0.299 112 T C -0.341 174.231 174.700 -0.212 0.000 1.073 112 T CA -0.823 61.155 62.100 -0.203 0.000 0.999 112 T CB 1.784 70.643 68.868 -0.015 0.000 1.098 112 T HN 0.616 nan 8.240 nan 0.000 0.477 113 R N 1.765 122.094 120.500 -0.285 0.000 2.320 113 R HA 0.541 4.881 4.340 -0.000 0.000 0.319 113 R C -1.334 174.903 176.300 -0.106 0.000 0.969 113 R CA -0.858 55.036 56.100 -0.344 0.000 0.857 113 R CB 1.035 30.744 30.300 -0.986 0.000 1.160 113 R HN 0.264 nan 8.270 nan 0.000 0.491 114 L N 2.063 123.355 121.223 0.116 0.000 2.295 114 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 114 L C -0.873 176.122 176.870 0.208 0.000 1.018 114 L CA -0.068 54.884 54.840 0.186 0.000 0.841 114 L CB 1.819 43.986 42.059 0.180 0.000 1.218 114 L HN 0.431 nan 8.230 nan 0.000 0.424 115 S N 4.039 119.862 115.700 0.204 0.000 2.474 115 S HA 0.677 5.147 4.470 -0.000 0.000 0.321 115 S C -0.247 174.418 174.600 0.110 0.000 1.080 115 S CA -0.577 57.702 58.200 0.132 0.000 1.106 115 S CB 1.467 64.691 63.200 0.040 0.000 0.984 115 S HN 0.384 nan 8.310 nan 0.000 0.464 116 V N 3.398 123.373 119.914 0.103 0.000 2.973 116 V HA 0.393 4.513 4.120 -0.000 0.000 0.314 116 V C 0.785 176.935 176.094 0.092 0.000 1.066 116 V CA -0.477 61.870 62.300 0.078 0.000 1.021 116 V CB 1.618 33.471 31.823 0.049 0.000 1.076 116 V HN 0.937 nan 8.190 nan 0.000 0.462 117 E N 0.059 120.294 120.200 0.058 0.000 2.419 117 E HA 0.105 4.455 4.350 -0.000 0.000 0.197 117 E C -0.118 176.505 176.600 0.037 0.000 0.920 117 E CA -0.214 56.211 56.400 0.041 0.000 1.085 117 E CB 0.387 30.110 29.700 0.038 0.000 1.084 117 E HN 0.667 nan 8.360 nan 0.000 0.490 118 D N 1.254 121.679 120.400 0.042 0.000 2.280 118 D HA 0.048 4.688 4.640 -0.000 0.000 0.243 118 D C 0.595 176.927 176.300 0.053 0.000 1.129 118 D CA -0.145 53.873 54.000 0.030 0.000 0.848 118 D CB 2.008 42.821 40.800 0.020 0.000 1.107 118 D HN -0.039 nan 8.370 nan 0.000 0.471 119 L N 6.021 127.272 121.223 0.046 0.000 2.023 119 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 119 L C 2.140 179.115 176.870 0.175 0.000 1.073 119 L CA 1.518 56.420 54.840 0.103 0.000 0.745 119 L CB -0.324 41.781 42.059 0.076 0.000 0.900 119 L HN 0.499 nan 8.230 nan 0.000 0.435 120 R N -0.237 120.276 120.500 0.023 0.000 2.386 120 R HA -0.057 4.283 4.340 -0.000 0.000 0.216 120 R C 0.763 177.177 176.300 0.190 0.000 1.119 120 R CA 0.797 56.904 56.100 0.011 0.000 1.158 120 R CB -1.280 28.705 30.300 -0.526 0.000 1.057 120 R HN 0.380 nan 8.270 nan 0.000 0.489 121 N N 0.843 119.646 118.700 0.171 0.000 2.270 121 N HA -0.022 4.718 4.740 -0.000 0.000 0.198 121 N C -0.019 175.616 175.510 0.208 0.000 1.117 121 N CA -0.213 52.913 53.050 0.126 0.000 0.845 121 N CB 0.675 39.197 38.487 0.059 0.000 0.980 121 N HN 0.293 nan 8.380 nan 0.000 0.486 122 V N -1.487 118.626 119.914 0.333 0.000 2.716 122 V HA 0.788 4.908 4.120 -0.000 0.000 0.304 122 V C -0.003 176.304 176.094 0.355 0.000 1.053 122 V CA -0.518 62.024 62.300 0.403 0.000 0.984 122 V CB 1.133 33.202 31.823 0.411 0.000 1.021 122 V HN 0.250 nan 8.190 nan 0.000 0.467 123 T N 1.242 116.004 114.554 0.347 0.000 2.993 123 T HA 0.640 4.990 4.350 -0.000 0.000 0.312 123 T C -3.202 171.409 174.700 -0.149 0.000 1.115 123 T CA -1.747 60.447 62.100 0.155 0.000 1.027 123 T CB 1.831 70.785 68.868 0.144 0.000 1.116 123 T HN 0.600 nan 8.240 nan 0.000 0.464 124 P HA 0.390 nan 4.420 nan 0.000 0.274 124 P C -2.496 174.540 177.300 -0.440 0.000 1.231 124 P CA -1.204 61.496 63.100 -0.667 0.000 0.790 124 P CB -0.238 31.339 31.700 -0.204 0.000 0.951 125 P HA 0.153 nan 4.420 nan 0.000 0.271 125 P C -0.644 176.636 177.300 -0.033 0.000 1.244 125 P CA 0.086 63.111 63.100 -0.125 0.000 0.793 125 P CB 0.414 31.935 31.700 -0.298 0.000 0.984 126 K N 0.869 121.307 120.400 0.063 0.000 2.756 126 K HA 0.329 4.649 4.320 -0.000 0.000 0.218 126 K C -1.259 175.373 176.600 0.052 0.000 1.057 126 K CA -0.602 55.706 56.287 0.034 0.000 1.056 126 K CB 0.717 33.243 32.500 0.042 0.000 1.235 126 K HN 0.169 nan 8.250 nan 0.000 0.547 127 V N 3.124 123.046 119.914 0.014 0.000 2.614 127 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 127 V C -0.716 175.379 176.094 0.002 0.000 1.049 127 V CA 0.402 62.712 62.300 0.016 0.000 1.038 127 V CB 1.277 33.076 31.823 -0.040 0.000 0.980 127 V HN 0.802 nan 8.190 nan 0.000 0.481 128 S N 6.816 122.535 115.700 0.032 0.000 2.677 128 S HA 0.512 4.982 4.470 -0.000 0.000 0.283 128 S C -1.106 173.500 174.600 0.011 0.000 1.159 128 S CA -0.726 57.437 58.200 -0.062 0.000 1.001 128 S CB 1.441 64.529 63.200 -0.187 0.000 1.032 128 S HN 0.908 nan 8.310 nan 0.000 0.487 129 L N 4.507 125.728 121.223 -0.002 0.000 2.315 129 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 129 L C -1.262 175.709 176.870 0.170 0.000 1.088 129 L CA -0.733 54.207 54.840 0.168 0.000 0.899 129 L CB -0.952 41.200 42.059 0.155 0.000 1.277 129 L HN 0.683 nan 8.230 nan 0.000 0.431 130 F N 2.143 122.169 119.950 0.127 0.000 2.529 130 F HA 0.195 4.722 4.527 -0.000 0.000 0.365 130 F C 1.120 176.988 175.800 0.113 0.000 1.102 130 F CA -0.124 57.938 58.000 0.102 0.000 1.271 130 F CB 0.118 39.161 39.000 0.071 0.000 1.120 130 F HN 0.443 nan 8.300 nan 0.000 0.579 131 E N 3.896 124.255 120.200 0.264 0.000 2.283 131 E HA 0.252 4.602 4.350 -0.000 0.000 0.278 131 E C -2.015 174.586 176.600 0.003 0.000 1.027 131 E CA -1.867 54.650 56.400 0.195 0.000 0.843 131 E CB 0.438 30.316 29.700 0.297 0.000 1.062 131 E HN 0.328 nan 8.360 nan 0.000 0.401 132 P HA -0.159 nan 4.420 nan 0.000 0.272 132 P C -0.537 176.608 177.300 -0.258 0.000 1.210 132 P CA 0.296 63.208 63.100 -0.314 0.000 0.789 132 P CB 0.438 31.769 31.700 -0.614 0.000 0.849 133 S N 0.775 116.355 115.700 -0.200 0.000 2.562 133 S HA 0.107 4.577 4.470 -0.000 0.000 0.275 133 S C 1.195 175.700 174.600 -0.158 0.000 1.281 133 S CA -0.611 57.507 58.200 -0.137 0.000 1.045 133 S CB 0.221 63.364 63.200 -0.095 0.000 0.962 133 S HN 0.184 nan 8.310 nan 0.000 0.503 134 K N 3.595 123.934 120.400 -0.102 0.000 2.025 134 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 134 K C 2.294 178.859 176.600 -0.058 0.000 1.049 134 K CA 1.521 57.763 56.287 -0.075 0.000 0.933 134 K CB -1.185 31.300 32.500 -0.025 0.000 0.714 134 K HN 0.699 nan 8.250 nan 0.000 0.438 135 A N 2.006 124.798 122.820 -0.047 0.000 1.883 135 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 135 A C 2.221 179.776 177.584 -0.048 0.000 1.186 135 A CA 2.032 54.047 52.037 -0.036 0.000 0.624 135 A CB -0.620 18.361 19.000 -0.030 0.000 0.822 135 A HN 0.527 nan 8.150 nan 0.000 0.444 136 E N 0.003 120.161 120.200 -0.070 0.000 2.130 136 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 136 E C 1.884 178.433 176.600 -0.085 0.000 0.998 136 E CA 1.696 58.047 56.400 -0.081 0.000 0.806 136 E CB -0.301 29.334 29.700 -0.109 0.000 0.738 136 E HN 0.706 nan 8.360 nan 0.000 0.459 137 I N 0.866 121.373 120.570 -0.104 0.000 2.202 137 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 137 I C 2.674 178.779 176.117 -0.021 0.000 1.091 137 I CA 1.111 62.357 61.300 -0.091 0.000 1.368 137 I CB -0.405 37.527 38.000 -0.113 0.000 1.058 137 I HN 0.154 nan 8.210 nan 0.000 0.410 138 A N 0.953 123.766 122.820 -0.010 0.000 1.968 138 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 138 A C 2.055 179.638 177.584 -0.001 0.000 1.169 138 A CA 1.368 53.410 52.037 0.008 0.000 0.638 138 A CB -0.493 18.511 19.000 0.007 0.000 0.812 138 A HN 0.414 nan 8.150 nan 0.000 0.446 139 N N 0.135 118.825 118.700 -0.016 0.000 2.081 139 N HA -0.081 4.659 4.740 -0.000 0.000 0.191 139 N C 1.461 176.962 175.510 -0.015 0.000 1.053 139 N CA 1.510 54.550 53.050 -0.016 0.000 0.846 139 N CB -0.398 38.075 38.487 -0.025 0.000 1.032 139 N HN 0.284 nan 8.380 nan 0.000 0.431 140 K N 0.261 120.646 120.400 -0.025 0.000 2.211 140 K HA 0.105 4.425 4.320 -0.000 0.000 0.201 140 K C -0.021 176.571 176.600 -0.015 0.000 1.052 140 K CA 0.238 56.511 56.287 -0.023 0.000 0.973 140 K CB 0.216 32.694 32.500 -0.036 0.000 0.766 140 K HN 0.064 nan 8.250 nan 0.000 0.466 141 Q N -1.009 118.781 119.800 -0.016 0.000 2.480 141 Q HA -0.123 4.217 4.340 -0.000 0.000 0.259 141 Q C -1.239 174.754 176.000 -0.011 0.000 0.810 141 Q CA 0.867 56.672 55.803 0.003 0.000 1.175 141 Q CB -1.694 27.059 28.738 0.026 0.000 1.300 141 Q HN 0.185 nan 8.270 nan 0.000 0.675 142 K N -0.785 119.584 120.400 -0.051 0.000 2.508 142 K HA 0.889 5.209 4.320 -0.000 0.000 0.260 142 K C -1.019 175.498 176.600 -0.137 0.000 0.949 142 K CA -0.362 55.885 56.287 -0.067 0.000 0.834 142 K CB 2.143 34.613 32.500 -0.050 0.000 1.365 142 K HN 0.078 nan 8.250 nan 0.000 0.437 143 A N 0.703 123.421 122.820 -0.170 0.000 2.340 143 A HA 0.630 4.950 4.320 -0.000 0.000 0.331 143 A C -0.500 176.953 177.584 -0.218 0.000 1.140 143 A CA -0.627 51.249 52.037 -0.267 0.000 0.801 143 A CB 0.975 19.722 19.000 -0.423 0.000 1.234 143 A HN 0.667 nan 8.150 nan 0.000 0.469 144 T N 0.717 115.139 114.554 -0.220 0.000 2.977 144 T HA 0.497 4.847 4.350 -0.000 0.000 0.346 144 T C -0.746 173.870 174.700 -0.139 0.000 1.140 144 T CA -0.474 61.514 62.100 -0.186 0.000 1.040 144 T CB -0.401 68.377 68.868 -0.150 0.000 1.046 144 T HN 0.302 nan 8.240 nan 0.000 0.494 145 L N 3.770 124.913 121.223 -0.135 0.000 2.600 145 L HA 0.276 4.616 4.340 -0.000 0.000 0.278 145 L C 0.568 177.541 176.870 0.172 0.000 1.139 145 L CA -0.139 54.744 54.840 0.072 0.000 0.933 145 L CB 0.109 42.299 42.059 0.219 0.000 1.266 145 L HN 0.612 nan 8.230 nan 0.000 0.471 146 V N 4.881 124.917 119.914 0.202 0.000 2.368 146 V HA 0.244 4.364 4.120 -0.000 0.000 0.266 146 V C -0.048 176.275 176.094 0.382 0.000 1.045 146 V CA -0.462 61.964 62.300 0.210 0.000 0.899 146 V CB 1.023 32.849 31.823 0.004 0.000 1.006 146 V HN 0.920 nan 8.190 nan 0.000 0.470 147 C N 8.043 127.639 119.300 0.493 0.000 2.341 147 C HA 0.759 5.219 4.460 -0.000 0.000 0.338 147 C C -0.464 174.706 174.990 0.300 0.000 1.257 147 C CA -0.818 58.443 59.018 0.405 0.000 1.883 147 C CB 0.670 28.541 27.740 0.217 0.000 2.334 147 C HN 0.934 nan 8.230 nan 0.000 0.524 148 L N 6.449 127.880 121.223 0.346 0.000 2.343 148 L HA 0.740 5.080 4.340 -0.000 0.000 0.278 148 L C 0.033 177.056 176.870 0.254 0.000 0.996 148 L CA -0.091 54.915 54.840 0.277 0.000 0.831 148 L CB 1.135 43.360 42.059 0.277 0.000 1.232 148 L HN 0.880 nan 8.230 nan 0.000 0.413 149 A N 5.930 128.898 122.820 0.246 0.000 2.301 149 A HA 0.885 5.205 4.320 -0.000 0.000 0.298 149 A C -0.085 177.734 177.584 0.392 0.000 1.185 149 A CA -0.474 51.738 52.037 0.292 0.000 0.830 149 A CB 0.489 19.652 19.000 0.271 0.000 1.112 149 A HN 0.845 nan 8.150 nan 0.000 0.508 150 R N 0.961 121.651 120.500 0.317 0.000 2.987 150 R HA 0.689 5.029 4.340 -0.000 0.000 0.248 150 R C 0.376 176.741 176.300 0.108 0.000 1.264 150 R CA -0.545 55.642 56.100 0.145 0.000 1.026 150 R CB 0.748 31.103 30.300 0.093 0.000 1.286 150 R HN 1.404 nan 8.270 nan 0.000 0.483 151 G N 1.427 110.191 108.800 -0.060 0.000 2.195 151 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.256 151 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.256 151 G C -0.577 174.353 174.900 0.050 0.000 0.817 151 G CA 1.060 46.144 45.100 -0.028 0.000 1.235 151 G HN 0.473 nan 8.290 nan 0.000 0.358 152 F N -1.034 118.957 119.950 0.067 0.000 2.669 152 F HA 0.659 5.186 4.527 -0.000 0.000 0.315 152 F C -0.087 175.861 175.800 0.246 0.000 1.109 152 F CA -2.307 55.691 58.000 -0.004 0.000 1.028 152 F CB 0.368 39.197 39.000 -0.286 0.000 1.287 152 F HN 0.025 nan 8.300 nan 0.000 0.452 153 F N 2.259 122.422 119.950 0.355 0.000 2.315 153 F HA 0.504 5.031 4.527 -0.000 0.000 0.284 153 F C -1.760 174.225 175.800 0.308 0.000 1.049 153 F CA -0.395 57.808 58.000 0.339 0.000 1.323 153 F CB -0.419 38.746 39.000 0.275 0.000 1.113 153 F HN 0.232 nan 8.300 nan 0.000 0.544 154 P HA 0.020 nan 4.420 nan 0.000 0.257 154 P C -0.529 176.762 177.300 -0.015 0.000 1.269 154 P CA 0.341 63.420 63.100 -0.035 0.000 1.122 154 P CB -0.272 31.439 31.700 0.018 0.000 1.285 155 D N 0.849 121.059 120.400 -0.316 0.000 2.404 155 D HA -0.190 4.450 4.640 -0.000 0.000 0.256 155 D C -0.190 176.122 176.300 0.020 0.000 1.189 155 D CA 0.419 54.271 54.000 -0.246 0.000 0.965 155 D CB -1.179 39.143 40.800 -0.797 0.000 0.901 155 D HN 0.504 nan 8.370 nan 0.000 0.517 156 H N -0.046 118.982 119.070 -0.071 0.000 2.745 156 H HA 0.341 4.897 4.556 -0.000 0.000 0.235 156 H C 0.020 175.334 175.328 -0.023 0.000 1.815 156 H CA -0.936 55.038 56.048 -0.122 0.000 1.321 156 H CB 0.212 29.854 29.762 -0.200 0.000 1.716 156 H HN 0.105 nan 8.280 nan 0.000 0.546 157 V N -0.644 119.312 119.914 0.071 0.000 2.960 157 V HA 0.526 4.646 4.120 -0.000 0.000 0.315 157 V C -0.399 175.720 176.094 0.042 0.000 1.087 157 V CA -1.085 61.244 62.300 0.049 0.000 0.982 157 V CB 2.869 34.580 31.823 -0.188 0.000 1.039 157 V HN 0.462 nan 8.190 nan 0.000 0.437 158 E N 2.730 122.970 120.200 0.067 0.000 2.283 158 E HA 0.472 4.822 4.350 -0.000 0.000 0.258 158 E C -1.540 175.094 176.600 0.057 0.000 0.893 158 E CA -0.648 55.795 56.400 0.071 0.000 0.798 158 E CB 2.431 32.197 29.700 0.110 0.000 1.242 158 E HN 0.675 nan 8.360 nan 0.000 0.414 159 L N 2.572 123.826 121.223 0.052 0.000 2.357 159 L HA 0.619 4.959 4.340 -0.000 0.000 0.273 159 L C -0.595 176.312 176.870 0.062 0.000 1.080 159 L CA 0.004 54.859 54.840 0.026 0.000 0.803 159 L CB 1.379 43.454 42.059 0.025 0.000 1.174 159 L HN 0.619 nan 8.230 nan 0.000 0.443 160 S N 1.721 117.425 115.700 0.007 0.000 2.552 160 S HA 0.555 5.025 4.470 -0.000 0.000 0.272 160 S C -1.881 172.716 174.600 -0.005 0.000 1.150 160 S CA -0.865 57.388 58.200 0.089 0.000 0.849 160 S CB 0.292 63.626 63.200 0.224 0.000 1.113 160 S HN 0.506 nan 8.310 nan 0.000 0.458 161 W N 1.216 122.587 121.300 0.119 0.000 2.376 161 W HA 0.698 5.358 4.660 -0.000 0.000 0.312 161 W C -1.308 175.231 176.519 0.033 0.000 1.060 161 W CA -0.112 57.318 57.345 0.142 0.000 1.221 161 W CB 0.925 30.409 29.460 0.039 0.000 1.281 161 W HN 0.655 nan 8.180 nan 0.000 0.456 162 W N 2.858 124.157 121.300 -0.002 0.000 2.666 162 W HA 0.678 5.338 4.660 -0.000 0.000 0.334 162 W C -1.132 175.264 176.519 -0.205 0.000 1.051 162 W CA -1.417 55.859 57.345 -0.115 0.000 1.224 162 W CB 0.984 30.344 29.460 -0.168 0.000 1.405 162 W HN -0.163 nan 8.180 nan 0.000 0.513 163 V N 4.167 124.051 119.914 -0.051 0.000 2.443 163 V HA 0.261 4.381 4.120 -0.000 0.000 0.293 163 V C -0.032 175.980 176.094 -0.137 0.000 1.021 163 V CA -1.211 60.926 62.300 -0.272 0.000 0.848 163 V CB 1.243 32.828 31.823 -0.396 0.000 0.998 163 V HN 0.754 nan 8.190 nan 0.000 0.424 164 N N 3.918 122.538 118.700 -0.133 0.000 2.741 164 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 164 N C 1.088 176.627 175.510 0.049 0.000 1.115 164 N CA 1.514 54.575 53.050 0.019 0.000 0.724 164 N CB -1.115 37.377 38.487 0.010 0.000 1.090 164 N HN 1.556 nan 8.380 nan 0.000 0.558 165 G N -1.881 106.929 108.800 0.017 0.000 2.176 165 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.232 165 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.232 165 G C 0.004 175.070 174.900 0.275 0.000 0.986 165 G CA 0.655 45.829 45.100 0.124 0.000 0.643 165 G HN 0.338 nan 8.290 nan 0.000 0.522 166 K N 0.668 121.162 120.400 0.156 0.000 2.238 166 K HA 0.619 4.939 4.320 -0.000 0.000 0.239 166 K C 0.236 176.732 176.600 -0.174 0.000 0.987 166 K CA -0.643 55.652 56.287 0.013 0.000 0.857 166 K CB 1.418 33.890 32.500 -0.048 0.000 1.154 166 K HN 0.415 nan 8.250 nan 0.000 0.439 167 E N 0.408 120.281 120.200 -0.545 0.000 2.283 167 E HA 0.384 4.734 4.350 -0.000 0.000 0.267 167 E C -0.742 175.565 176.600 -0.488 0.000 1.045 167 E CA -0.869 55.044 56.400 -0.812 0.000 0.884 167 E CB 1.528 30.542 29.700 -1.143 0.000 1.106 167 E HN 0.048 nan 8.360 nan 0.000 0.408 168 V N 2.987 122.648 119.914 -0.421 0.000 2.419 168 V HA 0.093 4.213 4.120 -0.000 0.000 0.287 168 V C 0.213 176.156 176.094 -0.251 0.000 1.017 168 V CA -0.621 61.521 62.300 -0.263 0.000 0.844 168 V CB 0.957 32.713 31.823 -0.112 0.000 1.011 168 V HN 0.721 nan 8.190 nan 0.000 0.429 169 H N 1.484 120.522 119.070 -0.053 0.000 2.355 169 H HA 0.041 4.597 4.556 -0.000 0.000 0.303 169 H C 1.632 176.937 175.328 -0.038 0.000 1.061 169 H CA 1.172 57.201 56.048 -0.033 0.000 1.368 169 H CB 0.185 29.923 29.762 -0.040 0.000 1.412 169 H HN 0.653 nan 8.280 nan 0.000 0.523 170 S N 0.586 116.333 115.700 0.079 0.000 2.575 170 S HA 0.200 4.670 4.470 -0.000 0.000 0.295 170 S C 1.166 175.739 174.600 -0.046 0.000 1.267 170 S CA 0.356 58.567 58.200 0.018 0.000 1.074 170 S CB 0.203 63.413 63.200 0.017 0.000 0.829 170 S HN 0.730 nan 8.310 nan 0.000 0.497 171 G N 1.390 110.155 108.800 -0.058 0.000 2.326 171 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.286 171 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.286 171 G C -0.275 174.509 174.900 -0.193 0.000 1.096 171 G CA -0.124 44.905 45.100 -0.118 0.000 1.003 171 G HN 1.406 nan 8.290 nan 0.000 0.503 172 V N -0.411 119.430 119.914 -0.122 0.000 2.686 172 V HA 0.759 4.879 4.120 -0.000 0.000 0.306 172 V C 0.399 176.482 176.094 -0.019 0.000 1.065 172 V CA 0.107 62.331 62.300 -0.126 0.000 0.894 172 V CB 2.129 33.943 31.823 -0.014 0.000 1.004 172 V HN 0.663 nan 8.190 nan 0.000 0.424 173 S N 2.328 118.029 115.700 0.002 0.000 2.499 173 S HA 0.197 4.667 4.470 -0.000 0.000 0.238 173 S C 0.394 175.060 174.600 0.110 0.000 1.205 173 S CA -0.348 57.880 58.200 0.045 0.000 1.203 173 S CB -0.167 63.043 63.200 0.017 0.000 0.954 173 S HN 0.845 nan 8.310 nan 0.000 0.484 174 T N 3.173 117.825 114.554 0.163 0.000 2.822 174 T HA -0.006 4.344 4.350 -0.000 0.000 0.288 174 T C 0.242 175.039 174.700 0.162 0.000 0.991 174 T CA 0.388 62.611 62.100 0.205 0.000 1.176 174 T CB 0.012 69.012 68.868 0.219 0.000 0.951 174 T HN 0.440 nan 8.240 nan 0.000 0.526 175 D N 4.303 124.815 120.400 0.186 0.000 2.461 175 D HA -0.046 4.594 4.640 -0.000 0.000 0.231 175 D C -0.762 175.617 176.300 0.132 0.000 1.208 175 D CA -1.216 52.901 54.000 0.194 0.000 0.879 175 D CB 0.772 41.758 40.800 0.310 0.000 1.220 175 D HN 0.300 nan 8.370 nan 0.000 0.480 176 P HA -0.117 nan 4.420 nan 0.000 0.210 176 P C 0.546 177.862 177.300 0.027 0.000 1.191 176 P CA 1.347 64.469 63.100 0.037 0.000 0.917 176 P CB 0.532 32.233 31.700 0.001 0.000 0.778 177 Q N -1.087 118.706 119.800 -0.013 0.000 3.207 177 Q HA 0.658 4.998 4.340 -0.000 0.000 0.224 177 Q C -0.404 175.623 176.000 0.046 0.000 1.062 177 Q CA -0.851 54.950 55.803 -0.004 0.000 0.789 177 Q CB 0.395 29.109 28.738 -0.040 0.000 2.631 177 Q HN 0.101 nan 8.270 nan 0.000 0.409 178 A N 0.302 123.179 122.820 0.096 0.000 2.318 178 A HA 0.642 4.962 4.320 -0.000 0.000 0.324 178 A C -1.450 176.380 177.584 0.409 0.000 1.170 178 A CA -0.422 51.807 52.037 0.321 0.000 0.810 178 A CB 0.305 19.538 19.000 0.388 0.000 1.198 178 A HN 0.467 nan 8.150 nan 0.000 0.484 179 Y N 1.594 122.061 120.300 0.278 0.000 2.336 179 Y HA 0.223 4.773 4.550 -0.000 0.000 0.335 179 Y C 0.951 176.813 175.900 -0.063 0.000 1.046 179 Y CA -0.087 58.081 58.100 0.114 0.000 1.198 179 Y CB 0.985 39.480 38.460 0.059 0.000 1.182 179 Y HN 0.527 nan 8.280 nan 0.000 0.502 180 K N 3.730 124.014 120.400 -0.192 0.000 2.307 180 K HA -0.087 4.233 4.320 -0.000 0.000 0.285 180 K C 1.105 177.571 176.600 -0.222 0.000 1.073 180 K CA 0.193 56.143 56.287 -0.562 0.000 0.996 180 K CB 0.377 32.539 32.500 -0.563 0.000 0.994 180 K HN 0.854 nan 8.250 nan 0.000 0.452 181 E N 2.119 122.207 120.200 -0.187 0.000 2.017 181 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 181 E C 0.347 176.903 176.600 -0.074 0.000 0.997 181 E CA 1.257 57.604 56.400 -0.088 0.000 0.804 181 E CB 0.326 29.977 29.700 -0.081 0.000 0.757 181 E HN 0.616 nan 8.360 nan 0.000 0.448 190 Y N 0.118 120.046 120.300 -0.620 0.000 2.780 190 Y HA 0.847 5.397 4.550 -0.000 0.000 0.340 190 Y C 0.807 176.329 175.900 -0.629 0.000 1.216 190 Y CA -0.732 57.045 58.100 -0.539 0.000 1.245 190 Y CB 1.020 39.288 38.460 -0.320 0.000 1.492 190 Y HN 1.387 nan 8.280 nan 0.000 0.660 191 C N 0.482 119.810 119.300 0.046 0.000 2.989 191 C HA 0.687 5.147 4.460 -0.000 0.000 0.397 191 C C -1.762 173.465 174.990 0.395 0.000 1.022 191 C CA -1.108 58.026 59.018 0.193 0.000 1.232 191 C CB -0.095 27.701 27.740 0.093 0.000 1.638 191 C HN 0.707 nan 8.230 nan 0.000 0.534 192 L N 4.051 125.534 121.223 0.434 0.000 2.333 192 L HA 0.830 5.170 4.340 -0.000 0.000 0.280 192 L C 0.281 177.306 176.870 0.258 0.000 1.004 192 L CA 0.214 55.269 54.840 0.358 0.000 0.820 192 L CB 2.093 44.344 42.059 0.321 0.000 1.247 192 L HN 1.047 nan 8.230 nan 0.000 0.416 193 S N 2.282 118.117 115.700 0.226 0.000 2.532 193 S HA 0.574 5.044 4.470 -0.000 0.000 0.256 193 S C -0.251 174.472 174.600 0.205 0.000 1.298 193 S CA -0.522 57.783 58.200 0.176 0.000 1.166 193 S CB 0.993 64.238 63.200 0.076 0.000 1.022 193 S HN 0.658 nan 8.310 nan 0.000 0.480 194 S N 2.203 118.073 115.700 0.284 0.000 2.738 194 S HA 0.849 5.319 4.470 -0.000 0.000 0.284 194 S C -0.006 174.862 174.600 0.448 0.000 1.146 194 S CA -0.776 57.652 58.200 0.379 0.000 0.997 194 S CB 0.879 64.394 63.200 0.525 0.000 1.081 194 S HN 1.012 nan 8.310 nan 0.000 0.553 195 R N 0.082 120.752 120.500 0.283 0.000 2.766 195 R HA 0.837 5.177 4.340 -0.000 0.000 0.270 195 R C -2.147 173.627 176.300 -0.876 0.000 1.035 195 R CA -0.995 55.026 56.100 -0.131 0.000 0.911 195 R CB 0.638 30.878 30.300 -0.099 0.000 1.243 195 R HN 0.514 nan 8.270 nan 0.000 0.460 196 L N 0.046 120.692 121.223 -0.962 0.000 2.505 196 L HA 0.565 4.905 4.340 -0.000 0.000 0.259 196 L C -1.627 174.965 176.870 -0.465 0.000 0.952 196 L CA -0.451 53.844 54.840 -0.907 0.000 0.840 196 L CB 2.472 43.737 42.059 -1.324 0.000 1.358 196 L HN 0.837 nan 8.230 nan 0.000 0.409 197 R N 3.853 124.161 120.500 -0.320 0.000 2.545 197 R HA 0.696 5.036 4.340 -0.000 0.000 0.289 197 R C -1.536 174.658 176.300 -0.175 0.000 1.327 197 R CA -0.521 55.451 56.100 -0.214 0.000 1.040 197 R CB 1.157 31.358 30.300 -0.165 0.000 1.176 197 R HN 0.616 nan 8.270 nan 0.000 0.518 198 V N 1.316 121.121 119.914 -0.181 0.000 2.716 198 V HA 0.601 4.721 4.120 -0.000 0.000 0.304 198 V C 0.582 176.682 176.094 0.010 0.000 1.053 198 V CA -0.782 61.416 62.300 -0.171 0.000 0.984 198 V CB 1.635 33.106 31.823 -0.587 0.000 1.021 198 V HN 0.780 nan 8.190 nan 0.000 0.467 199 S N 2.737 118.522 115.700 0.142 0.000 2.572 199 S HA 0.333 4.803 4.470 -0.000 0.000 0.267 199 S C 1.456 176.142 174.600 0.144 0.000 1.361 199 S CA 0.100 58.383 58.200 0.138 0.000 1.009 199 S CB 0.744 64.048 63.200 0.173 0.000 0.888 199 S HN 1.870 nan 8.310 nan 0.000 0.553 200 A N 1.893 124.758 122.820 0.076 0.000 1.978 200 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 200 A C 2.282 179.931 177.584 0.109 0.000 1.170 200 A CA 2.085 54.131 52.037 0.015 0.000 0.636 200 A CB -1.896 17.156 19.000 0.086 0.000 0.810 200 A HN 0.918 nan 8.150 nan 0.000 0.448 201 T N -0.616 114.058 114.554 0.200 0.000 2.622 201 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 201 T C 1.541 176.400 174.700 0.266 0.000 1.047 201 T CA 1.568 63.804 62.100 0.227 0.000 1.159 201 T CB -0.488 68.475 68.868 0.158 0.000 0.863 201 T HN 0.381 nan 8.240 nan 0.000 0.422 202 F N 1.137 121.178 119.950 0.151 0.000 2.021 202 F HA -0.232 4.295 4.527 -0.000 0.000 0.297 202 F C 2.358 178.316 175.800 0.264 0.000 1.152 202 F CA 1.802 59.924 58.000 0.204 0.000 1.201 202 F CB -0.708 38.434 39.000 0.236 0.000 0.951 202 F HN 0.291 nan 8.300 nan 0.000 0.504 203 W N 0.931 122.444 121.300 0.356 0.000 2.305 203 W HA -0.279 4.381 4.660 -0.000 0.000 0.308 203 W C 2.389 178.981 176.519 0.122 0.000 1.226 203 W CA 2.256 59.681 57.345 0.134 0.000 1.253 203 W CB -1.107 28.272 29.460 -0.135 0.000 1.146 203 W HN 0.236 nan 8.180 nan 0.000 0.507 204 H N -0.241 119.119 119.070 0.484 0.000 2.557 204 H HA -0.076 4.480 4.556 -0.000 0.000 0.287 204 H C 0.580 176.011 175.328 0.171 0.000 1.043 204 H CA 1.081 57.323 56.048 0.323 0.000 1.226 204 H CB -0.764 29.153 29.762 0.258 0.000 1.361 204 H HN 0.078 nan 8.280 nan 0.000 0.592 205 N N 1.923 120.772 118.700 0.249 0.000 2.589 205 N HA 0.033 4.773 4.740 -0.000 0.000 0.232 205 N C -2.143 173.471 175.510 0.173 0.000 1.015 205 N CA -1.643 51.511 53.050 0.173 0.000 0.931 205 N CB 1.337 39.902 38.487 0.131 0.000 1.150 205 N HN 0.025 nan 8.380 nan 0.000 0.512 206 P HA -0.093 nan 4.420 nan 0.000 0.261 206 P C 0.608 178.126 177.300 0.364 0.000 1.288 206 P CA 0.491 63.715 63.100 0.206 0.000 0.751 206 P CB 0.202 31.926 31.700 0.040 0.000 1.103 207 R N -0.229 120.456 120.500 0.308 0.000 2.362 207 R HA 0.160 4.500 4.340 -0.000 0.000 0.227 207 R C 0.574 177.040 176.300 0.275 0.000 0.905 207 R CA -0.060 56.217 56.100 0.294 0.000 1.067 207 R CB -0.321 30.066 30.300 0.145 0.000 1.078 207 R HN 0.037 nan 8.270 nan 0.000 0.516 208 N N 0.186 119.041 118.700 0.259 0.000 2.483 208 N HA 0.031 4.771 4.740 -0.000 0.000 0.269 208 N C -1.008 174.376 175.510 -0.210 0.000 1.209 208 N CA 0.127 53.257 53.050 0.134 0.000 0.969 208 N CB 0.706 39.433 38.487 0.400 0.000 1.173 208 N HN 0.293 nan 8.380 nan 0.000 0.475 209 H N 0.623 119.488 119.070 -0.341 0.000 3.018 209 H HA 0.314 4.870 4.556 -0.000 0.000 0.334 209 H C -1.260 173.895 175.328 -0.288 0.000 0.983 209 H CA -0.540 55.158 56.048 -0.584 0.000 1.363 209 H CB 0.566 30.009 29.762 -0.531 0.000 1.668 209 H HN 0.281 nan 8.280 nan 0.000 0.513 210 F N 3.106 122.913 119.950 -0.238 0.000 2.522 210 F HA 0.508 5.035 4.527 -0.000 0.000 0.324 210 F C 0.070 175.772 175.800 -0.164 0.000 1.077 210 F CA -0.839 57.108 58.000 -0.088 0.000 0.944 210 F CB 1.826 40.870 39.000 0.073 0.000 1.175 210 F HN 0.398 nan 8.300 nan 0.000 0.468 211 R N 1.944 122.482 120.500 0.063 0.000 2.695 211 R HA 0.370 4.710 4.340 -0.000 0.000 0.288 211 R C -1.967 174.222 176.300 -0.185 0.000 1.344 211 R CA -0.306 55.724 56.100 -0.116 0.000 1.005 211 R CB 1.044 31.153 30.300 -0.320 0.000 1.233 211 R HN 0.868 nan 8.270 nan 0.000 0.442 212 C N 6.278 125.391 119.300 -0.312 0.000 2.227 212 C HA 0.341 4.801 4.460 -0.000 0.000 0.333 212 C C 0.135 174.901 174.990 -0.373 0.000 1.145 212 C CA -0.249 58.403 59.018 -0.610 0.000 1.643 212 C CB -0.137 27.046 27.740 -0.930 0.000 2.185 212 C HN 0.879 nan 8.230 nan 0.000 0.497 213 Q N 4.787 124.396 119.800 -0.317 0.000 2.257 213 Q HA 0.829 5.169 4.340 -0.000 0.000 0.262 213 Q C -1.417 174.491 176.000 -0.153 0.000 0.997 213 Q CA -0.738 54.921 55.803 -0.240 0.000 0.873 213 Q CB 1.698 30.241 28.738 -0.324 0.000 1.312 213 Q HN 0.500 nan 8.270 nan 0.000 0.450 214 V N 1.562 121.404 119.914 -0.119 0.000 2.815 214 V HA 0.341 4.461 4.120 -0.000 0.000 0.314 214 V C -0.749 175.320 176.094 -0.042 0.000 1.064 214 V CA -0.822 61.432 62.300 -0.075 0.000 0.952 214 V CB 1.685 33.446 31.823 -0.103 0.000 1.020 214 V HN 0.911 nan 8.190 nan 0.000 0.439 215 Q N 2.665 122.468 119.800 0.004 0.000 2.508 215 Q HA 0.384 4.724 4.340 -0.000 0.000 0.247 215 Q C -1.577 174.467 176.000 0.074 0.000 1.047 215 Q CA -0.533 55.275 55.803 0.007 0.000 0.783 215 Q CB 0.791 29.548 28.738 0.032 0.000 1.172 215 Q HN 0.666 nan 8.270 nan 0.000 0.515 216 F N 3.157 123.033 119.950 -0.124 0.000 2.424 216 F HA 0.270 4.797 4.527 -0.000 0.000 0.356 216 F C -0.756 174.996 175.800 -0.080 0.000 1.110 216 F CA -0.407 57.544 58.000 -0.082 0.000 1.161 216 F CB 0.610 39.534 39.000 -0.126 0.000 1.115 216 F HN 0.505 nan 8.300 nan 0.000 0.507 217 H N 5.290 124.001 119.070 -0.598 0.000 2.908 217 H HA 0.354 4.910 4.556 -0.000 0.000 0.269 217 H C 0.829 175.624 175.328 -0.888 0.000 1.303 217 H CA 0.073 55.809 56.048 -0.519 0.000 1.341 217 H CB 0.269 29.906 29.762 -0.208 0.000 1.519 217 H HN 0.802 nan 8.280 nan 0.000 0.505 218 G N 1.976 110.287 108.800 -0.814 0.000 2.873 218 G HA2 0.209 4.169 3.960 -0.000 0.000 0.170 218 G HA3 0.209 4.169 3.960 -0.000 0.000 0.170 218 G C -0.001 174.774 174.900 -0.209 0.000 1.608 218 G CA -0.666 44.083 45.100 -0.585 0.000 1.084 218 G HN 0.418 nan 8.290 nan 0.000 0.563 219 L N 0.503 121.671 121.223 -0.091 0.000 2.399 219 L HA 0.298 4.638 4.340 -0.000 0.000 0.266 219 L C 0.617 177.477 176.870 -0.017 0.000 1.114 219 L CA -0.517 54.318 54.840 -0.009 0.000 0.804 219 L CB 1.490 43.592 42.059 0.072 0.000 1.146 219 L HN 0.324 nan 8.230 nan 0.000 0.451 220 S N 0.918 116.625 115.700 0.011 0.000 2.576 220 S HA -0.005 4.465 4.470 -0.000 0.000 0.272 220 S C 0.771 175.379 174.600 0.014 0.000 1.352 220 S CA -0.548 57.656 58.200 0.008 0.000 1.021 220 S CB 1.116 64.327 63.200 0.018 0.000 0.887 220 S HN 0.553 nan 8.310 nan 0.000 0.542 221 E N 1.311 121.513 120.200 0.005 0.000 2.072 221 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 221 E C 0.296 176.911 176.600 0.025 0.000 0.982 221 E CA 0.925 57.330 56.400 0.009 0.000 0.803 221 E CB -0.003 29.696 29.700 -0.001 0.000 0.755 221 E HN 0.629 nan 8.360 nan 0.000 0.453 222 E N 1.445 121.657 120.200 0.020 0.000 1.972 222 E HA 0.125 4.475 4.350 -0.000 0.000 0.292 222 E C -0.791 175.828 176.600 0.032 0.000 1.193 222 E CA -0.097 56.317 56.400 0.023 0.000 1.228 222 E CB -0.099 29.610 29.700 0.014 0.000 1.167 222 E HN 0.011 nan 8.360 nan 0.000 0.479 223 D N 1.024 121.454 120.400 0.050 0.000 2.769 223 D HA 0.095 4.735 4.640 -0.000 0.000 0.219 223 D C -1.196 175.165 176.300 0.101 0.000 1.245 223 D CA -0.708 53.334 54.000 0.069 0.000 0.801 223 D CB 1.057 41.905 40.800 0.079 0.000 1.598 223 D HN -0.180 nan 8.370 nan 0.000 0.485 224 K N 1.979 122.438 120.400 0.097 0.000 2.234 224 K HA 0.247 4.567 4.320 -0.000 0.000 0.282 224 K C -0.592 176.116 176.600 0.180 0.000 1.039 224 K CA -0.522 55.832 56.287 0.112 0.000 0.928 224 K CB 1.364 33.895 32.500 0.051 0.000 1.039 224 K HN 0.466 nan 8.250 nan 0.000 0.470 225 W N 7.073 128.382 121.300 0.015 0.000 2.391 225 W HA 0.227 4.887 4.660 -0.000 0.000 0.312 225 W C -2.285 174.244 176.519 0.016 0.000 1.003 225 W CA -1.850 55.507 57.345 0.020 0.000 1.375 225 W CB 1.051 30.527 29.460 0.026 0.000 1.253 225 W HN 0.428 nan 8.180 nan 0.000 0.416 226 P HA 0.060 nan 4.420 nan 0.000 0.270 226 P C -0.351 176.736 177.300 -0.356 0.000 1.227 226 P CA 0.819 63.711 63.100 -0.347 0.000 0.788 226 P CB 1.288 32.783 31.700 -0.342 0.000 0.926 227 E N -1.004 119.105 120.200 -0.153 0.000 7.174 227 E HA -0.142 4.208 4.350 -0.000 0.000 0.185 227 E C 0.819 177.445 176.600 0.044 0.000 1.447 227 E CA 0.778 57.140 56.400 -0.063 0.000 2.477 227 E CB -1.819 27.826 29.700 -0.093 0.000 1.696 227 E HN 0.695 nan 8.360 nan 0.000 0.481 228 G N -0.301 108.545 108.800 0.077 0.000 3.159 228 G HA2 0.246 4.206 3.960 -0.000 0.000 0.232 228 G HA3 0.246 4.206 3.960 -0.000 0.000 0.232 228 G C 0.073 175.069 174.900 0.159 0.000 1.116 228 G CA 0.523 45.689 45.100 0.110 0.000 0.767 228 G HN 0.532 nan 8.290 nan 0.000 0.547 229 S N 1.626 117.463 115.700 0.228 0.000 2.592 229 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 229 S C -2.302 172.481 174.600 0.306 0.000 1.326 229 S CA -1.274 57.077 58.200 0.251 0.000 1.024 229 S CB 1.462 64.823 63.200 0.267 0.000 0.921 229 S HN 0.056 nan 8.310 nan 0.000 0.527 230 P HA 0.004 nan 4.420 nan 0.000 0.261 230 P C -0.744 176.293 177.300 -0.439 0.000 1.173 230 P CA 0.122 63.176 63.100 -0.076 0.000 0.760 230 P CB 0.250 31.911 31.700 -0.064 0.000 0.783 231 K N 5.319 125.312 120.400 -0.679 0.000 2.316 231 K HA 0.240 4.560 4.320 -0.000 0.000 0.289 231 K C -2.189 173.942 176.600 -0.781 0.000 1.070 231 K CA -2.022 53.439 56.287 -1.376 0.000 0.928 231 K CB 0.054 32.122 32.500 -0.721 0.000 1.039 231 K HN 0.226 nan 8.250 nan 0.000 0.480 232 P HA -0.072 nan 4.420 nan 0.000 0.262 232 P C -0.395 176.822 177.300 -0.138 0.000 1.455 232 P CA -0.177 62.763 63.100 -0.268 0.000 1.217 232 P CB 0.166 31.805 31.700 -0.101 0.000 1.625 233 V N 0.673 120.518 119.914 -0.116 0.000 3.438 233 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 233 V C 0.423 176.458 176.094 -0.099 0.000 1.148 233 V CA -0.613 61.623 62.300 -0.105 0.000 0.994 233 V CB 0.476 32.240 31.823 -0.098 0.000 1.236 233 V HN 0.112 nan 8.190 nan 0.000 0.455 234 T N 3.295 117.767 114.554 -0.137 0.000 2.825 234 T HA 0.325 4.675 4.350 -0.000 0.000 0.270 234 T C -0.096 174.530 174.700 -0.124 0.000 0.919 234 T CA 0.295 62.281 62.100 -0.190 0.000 1.159 234 T CB -1.101 67.640 68.868 -0.212 0.000 0.889 234 T HN 0.876 nan 8.240 nan 0.000 0.565 235 Q N 2.579 122.341 119.800 -0.063 0.000 2.397 235 Q HA 0.496 4.836 4.340 -0.000 0.000 0.275 235 Q C -1.170 174.813 176.000 -0.028 0.000 1.090 235 Q CA -1.270 54.510 55.803 -0.038 0.000 0.809 235 Q CB 1.651 30.385 28.738 -0.006 0.000 1.362 235 Q HN 0.187 nan 8.270 nan 0.000 0.431 236 N N 2.536 121.197 118.700 -0.065 0.000 2.485 236 N HA 0.384 5.124 4.740 -0.000 0.000 0.243 236 N C -0.909 174.547 175.510 -0.090 0.000 0.987 236 N CA -0.197 52.804 53.050 -0.082 0.000 0.940 236 N CB 1.118 39.533 38.487 -0.120 0.000 1.122 236 N HN 0.573 nan 8.380 nan 0.000 0.509 237 I N 1.424 121.946 120.570 -0.079 0.000 2.342 237 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 237 I C 0.473 176.523 176.117 -0.111 0.000 1.010 237 I CA -0.028 61.221 61.300 -0.085 0.000 1.308 237 I CB 0.922 38.877 38.000 -0.075 0.000 1.400 237 I HN 0.233 nan 8.210 nan 0.000 0.488 238 S N 4.100 119.732 115.700 -0.115 0.000 2.715 238 S HA 0.860 5.330 4.470 -0.000 0.000 0.307 238 S C -0.460 174.083 174.600 -0.095 0.000 1.119 238 S CA -0.708 57.410 58.200 -0.137 0.000 0.937 238 S CB 2.144 65.235 63.200 -0.182 0.000 1.150 238 S HN 0.713 nan 8.310 nan 0.000 0.521 239 A N 1.868 124.631 122.820 -0.095 0.000 3.124 239 A HA 0.455 4.775 4.320 -0.000 0.000 0.295 239 A C -0.024 177.545 177.584 -0.024 0.000 1.199 239 A CA -0.751 51.257 52.037 -0.048 0.000 0.845 239 A CB -0.218 18.754 19.000 -0.046 0.000 1.381 239 A HN 0.814 nan 8.150 nan 0.000 0.537 240 E N 1.187 121.387 120.200 0.000 0.000 2.683 240 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 240 E C 0.490 177.162 176.600 0.119 0.000 1.434 240 E CA 0.127 56.556 56.400 0.049 0.000 1.137 240 E CB 0.390 30.160 29.700 0.116 0.000 0.992 240 E HN 1.340 nan 8.360 nan 0.000 0.607 241 A N -1.070 121.852 122.820 0.169 0.000 2.506 241 A HA 0.587 4.907 4.320 -0.000 0.000 0.305 241 A C -2.011 175.686 177.584 0.188 0.000 1.166 241 A CA -0.691 51.450 52.037 0.174 0.000 0.638 241 A CB 1.348 20.430 19.000 0.138 0.000 1.336 241 A HN 0.588 nan 8.150 nan 0.000 0.493 242 W N -0.607 120.616 121.300 -0.129 0.000 3.464 242 W HA 0.512 5.172 4.660 -0.000 0.000 0.292 242 W C -0.254 175.829 176.519 -0.727 0.000 1.262 242 W CA -0.001 57.200 57.345 -0.241 0.000 1.202 242 W CB 1.355 30.748 29.460 -0.112 0.000 1.334 242 W HN 1.320 nan 8.180 nan 0.000 0.561 243 G N 3.066 111.564 108.800 -0.503 0.000 2.356 243 G HA2 0.620 4.580 3.960 -0.000 0.000 0.298 243 G HA3 0.620 4.580 3.960 -0.000 0.000 0.298 243 G C -0.971 173.683 174.900 -0.411 0.000 1.145 243 G CA -0.428 43.898 45.100 -1.290 0.000 0.850 243 G HN 0.226 nan 8.290 nan 0.000 0.487 244 R N 0.515 120.889 120.500 -0.209 0.000 2.637 244 R HA 0.617 4.957 4.340 -0.000 0.000 0.291 244 R C 0.417 176.904 176.300 0.313 0.000 0.963 244 R CA -0.333 55.839 56.100 0.120 0.000 0.901 244 R CB 1.794 32.204 30.300 0.183 0.000 1.160 244 R HN 0.732 nan 8.270 nan 0.000 0.457 245 A N 2.053 125.005 122.820 0.220 0.000 2.498 245 A HA 0.070 4.390 4.320 -0.000 0.000 0.239 245 A C -0.060 177.635 177.584 0.184 0.000 1.068 245 A CA -0.034 52.134 52.037 0.219 0.000 0.766 245 A CB 0.073 19.132 19.000 0.098 0.000 1.003 245 A HN 0.688 nan 8.150 nan 0.000 0.497 246 D N -0.028 120.402 120.400 0.051 0.000 2.368 246 D HA 0.281 4.921 4.640 -0.000 0.000 0.240 246 D C 0.733 177.035 176.300 0.003 0.000 1.169 246 D CA 0.951 54.962 54.000 0.019 0.000 0.906 246 D CB 0.745 41.444 40.800 -0.168 0.000 1.187 246 D HN 0.963 nan 8.370 nan 0.000 0.435 316 L N 0.000 121.295 121.223 0.121 0.000 2.949 316 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 316 L CA 0.000 54.918 54.840 0.129 0.000 0.813 316 L CB 0.000 42.166 42.059 0.178 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502