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 2ckb_1_B DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGGKVT LSCNQTNNHN NMYWYRQDTG HGLRLIHYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLILE LATPSQTSVY FCASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSLEDLR NVTPPKVSLF EPSKAEIANK QKATLVcLAR DATA SEQUENCE GFFPDHVELS WWVNGKEVHS GVSTDPQAYK ESXXXNYXSY CLSSRLRVSA DATA SEQUENCE TFWHNPRNHF RcQVQFHGLS EEDKWPEGSP KPVTQNISAE AWGRADC 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 0.000 176.612 176.600 0.020 0.000 1.382 1 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 A N 0.341 123.187 122.820 0.044 0.000 2.620 2 A HA 0.135 4.455 4.320 -0.000 0.000 0.289 2 A C -0.145 177.493 177.584 0.091 0.000 1.424 2 A CA 1.011 53.103 52.037 0.092 0.000 0.727 2 A CB -2.226 16.874 19.000 0.166 0.000 1.116 2 A HN 0.871 nan 8.150 nan 0.000 0.404 3 A N 0.688 123.550 122.820 0.070 0.000 2.331 3 A HA 0.643 4.963 4.320 -0.000 0.000 0.283 3 A C 0.400 178.035 177.584 0.085 0.000 1.142 3 A CA 0.257 52.333 52.037 0.065 0.000 0.812 3 A CB 0.860 19.889 19.000 0.048 0.000 1.074 3 A HN 1.622 nan 8.150 nan 0.000 0.497 4 V N 3.771 123.736 119.914 0.085 0.000 2.220 4 V HA 0.158 4.278 4.120 -0.000 0.000 0.265 4 V C 0.334 176.476 176.094 0.079 0.000 1.078 4 V CA -0.247 62.105 62.300 0.086 0.000 0.872 4 V CB 0.231 32.109 31.823 0.092 0.000 1.121 4 V HN 0.904 nan 8.190 nan 0.000 0.460 5 T N 3.948 118.548 114.554 0.077 0.000 2.799 5 T HA 0.169 4.519 4.350 -0.000 0.000 0.296 5 T C 0.030 174.786 174.700 0.095 0.000 0.947 5 T CA 0.401 62.548 62.100 0.079 0.000 1.141 5 T CB 0.463 69.374 68.868 0.073 0.000 0.891 5 T HN 0.644 nan 8.240 nan 0.000 0.533 6 Q N 2.801 122.661 119.800 0.101 0.000 2.401 6 Q HA 0.439 4.779 4.340 -0.000 0.000 0.260 6 Q C -1.192 174.880 176.000 0.120 0.000 1.034 6 Q CA -0.350 55.533 55.803 0.134 0.000 0.737 6 Q CB 0.740 29.561 28.738 0.138 0.000 1.227 6 Q HN 0.590 nan 8.270 nan 0.000 0.488 7 S N 4.277 120.055 115.700 0.130 0.000 2.542 7 S HA 0.657 5.127 4.470 -0.000 0.000 0.293 7 S C -2.538 172.107 174.600 0.075 0.000 1.089 7 S CA -1.057 57.191 58.200 0.081 0.000 0.961 7 S CB 1.880 65.117 63.200 0.062 0.000 1.062 7 S HN 0.548 nan 8.310 nan 0.000 0.483 8 P HA 0.345 nan 4.420 nan 0.000 0.275 8 P C -0.314 176.965 177.300 -0.034 0.000 1.266 8 P CA -0.437 62.658 63.100 -0.008 0.000 0.793 8 P CB 0.883 32.566 31.700 -0.029 0.000 1.074 9 R N -0.185 120.266 120.500 -0.082 0.000 2.362 9 R HA 0.166 4.506 4.340 -0.000 0.000 0.227 9 R C -0.234 175.918 176.300 -0.247 0.000 0.905 9 R CA 0.166 56.185 56.100 -0.134 0.000 1.067 9 R CB -0.101 30.126 30.300 -0.121 0.000 1.078 9 R HN 0.627 nan 8.270 nan 0.000 0.516 10 N N 0.199 118.756 118.700 -0.238 0.000 2.815 10 N HA 0.218 4.958 4.740 -0.000 0.000 0.253 10 N C -1.610 173.824 175.510 -0.127 0.000 1.202 10 N CA -0.957 51.910 53.050 -0.304 0.000 0.925 10 N CB 1.457 39.673 38.487 -0.451 0.000 1.622 10 N HN -0.162 nan 8.380 nan 0.000 0.497 11 K N 0.436 120.809 120.400 -0.045 0.000 2.572 11 K HA 0.480 4.800 4.320 -0.000 0.000 0.263 11 K C -2.106 174.559 176.600 0.108 0.000 0.932 11 K CA -0.668 55.635 56.287 0.027 0.000 0.838 11 K CB 2.091 34.565 32.500 -0.042 0.000 1.366 11 K HN 0.359 nan 8.250 nan 0.000 0.425 12 V N 3.004 122.952 119.914 0.057 0.000 2.313 12 V HA 0.637 4.757 4.120 -0.000 0.000 0.278 12 V C -0.242 175.883 176.094 0.053 0.000 1.017 12 V CA -0.499 61.821 62.300 0.034 0.000 0.823 12 V CB 0.769 32.593 31.823 0.003 0.000 1.010 12 V HN 0.843 nan 8.190 nan 0.000 0.443 13 A N 4.604 127.449 122.820 0.041 0.000 2.346 13 A HA 0.965 5.285 4.320 -0.000 0.000 0.313 13 A C -0.204 177.405 177.584 0.042 0.000 1.140 13 A CA -0.583 51.473 52.037 0.031 0.000 0.826 13 A CB 1.924 20.922 19.000 -0.003 0.000 1.332 13 A HN 1.105 nan 8.150 nan 0.000 0.457 14 V N -1.618 118.317 119.914 0.036 0.000 2.863 14 V HA 0.643 4.763 4.120 -0.000 0.000 0.307 14 V C 0.456 176.561 176.094 0.018 0.000 1.061 14 V CA -0.433 61.889 62.300 0.036 0.000 1.024 14 V CB 0.629 32.474 31.823 0.037 0.000 1.049 14 V HN 0.870 nan 8.190 nan 0.000 0.471 15 T N 2.137 116.701 114.554 0.018 0.000 2.795 15 T HA 0.398 4.748 4.350 -0.000 0.000 0.314 15 T C 1.248 175.946 174.700 -0.004 0.000 1.069 15 T CA 0.998 63.102 62.100 0.005 0.000 1.071 15 T CB 0.310 69.182 68.868 0.008 0.000 0.988 15 T HN 2.205 nan 8.240 nan 0.000 0.543 16 G N 0.488 109.279 108.800 -0.015 0.000 2.379 16 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.297 16 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.297 16 G C 0.312 175.201 174.900 -0.019 0.000 1.004 16 G CA 0.084 45.172 45.100 -0.019 0.000 0.921 16 G HN 1.081 nan 8.290 nan 0.000 0.511 17 G N -0.924 107.862 108.800 -0.024 0.000 2.416 17 G HA2 0.608 4.568 3.960 -0.000 0.000 0.329 17 G HA3 0.608 4.568 3.960 -0.000 0.000 0.329 17 G C -0.375 174.502 174.900 -0.038 0.000 1.173 17 G CA -0.628 44.458 45.100 -0.022 0.000 0.929 17 G HN 0.427 nan 8.290 nan 0.000 0.475 18 K N 1.850 122.229 120.400 -0.035 0.000 2.267 18 K HA 0.499 4.819 4.320 -0.000 0.000 0.282 18 K C -0.817 175.754 176.600 -0.048 0.000 1.078 18 K CA -0.366 55.894 56.287 -0.045 0.000 0.903 18 K CB 0.956 33.435 32.500 -0.036 0.000 1.111 18 K HN 0.190 nan 8.250 nan 0.000 0.475 19 V N 3.886 123.759 119.914 -0.067 0.000 2.495 19 V HA 0.359 4.479 4.120 -0.000 0.000 0.298 19 V C -0.528 175.506 176.094 -0.101 0.000 1.031 19 V CA -0.662 61.591 62.300 -0.079 0.000 0.871 19 V CB 2.009 33.776 31.823 -0.094 0.000 0.988 19 V HN 0.814 nan 8.190 nan 0.000 0.432 20 T N 6.414 120.909 114.554 -0.098 0.000 2.812 20 T HA 0.722 5.072 4.350 -0.000 0.000 0.282 20 T C -0.625 173.996 174.700 -0.131 0.000 0.990 20 T CA -0.377 61.647 62.100 -0.127 0.000 0.960 20 T CB 1.189 70.004 68.868 -0.088 0.000 0.948 20 T HN 0.350 nan 8.240 nan 0.000 0.438 21 L N 2.501 123.594 121.223 -0.216 0.000 2.334 21 L HA 0.768 5.108 4.340 -0.000 0.000 0.276 21 L C 0.373 177.195 176.870 -0.080 0.000 1.014 21 L CA -0.775 53.974 54.840 -0.151 0.000 0.815 21 L CB 1.739 43.659 42.059 -0.231 0.000 1.268 21 L HN 0.657 nan 8.230 nan 0.000 0.428 22 S N 0.077 115.853 115.700 0.128 0.000 2.568 22 S HA 0.709 5.179 4.470 -0.000 0.000 0.302 22 S C -0.856 173.973 174.600 0.382 0.000 1.082 22 S CA -0.858 57.486 58.200 0.240 0.000 1.009 22 S CB 1.944 65.230 63.200 0.143 0.000 1.069 22 S HN 0.746 nan 8.310 nan 0.000 0.500 23 C N 2.792 122.330 119.300 0.397 0.000 2.383 23 C HA 0.666 5.126 4.460 -0.000 0.000 0.330 23 C C -1.227 173.878 174.990 0.192 0.000 1.168 23 C CA -0.590 58.586 59.018 0.263 0.000 1.374 23 C CB -0.612 27.211 27.740 0.139 0.000 2.014 23 C HN 0.908 nan 8.230 nan 0.000 0.439 24 N N 3.824 122.606 118.700 0.138 0.000 2.430 24 N HA 0.601 5.341 4.740 -0.000 0.000 0.292 24 N C -0.437 175.127 175.510 0.089 0.000 1.051 24 N CA -0.174 52.942 53.050 0.110 0.000 0.917 24 N CB 1.704 40.246 38.487 0.091 0.000 1.164 24 N HN 0.918 nan 8.380 nan 0.000 0.484 25 Q N -0.665 119.183 119.800 0.079 0.000 2.873 25 Q HA 0.746 5.086 4.340 -0.000 0.000 0.297 25 Q C -0.834 175.200 176.000 0.057 0.000 1.064 25 Q CA -0.757 55.090 55.803 0.073 0.000 0.816 25 Q CB 1.402 30.185 28.738 0.075 0.000 1.481 25 Q HN 0.511 nan 8.270 nan 0.000 0.488 26 T N -2.509 112.078 114.554 0.055 0.000 4.381 26 T HA 0.303 4.653 4.350 -0.000 0.000 0.309 26 T C -0.517 174.196 174.700 0.021 0.000 0.912 26 T CA -0.527 61.592 62.100 0.032 0.000 0.976 26 T CB -0.898 67.991 68.868 0.035 0.000 1.051 26 T HN 0.651 nan 8.240 nan 0.000 0.447 27 N N 1.859 120.569 118.700 0.015 0.000 2.250 27 N HA 0.142 4.882 4.740 -0.000 0.000 0.190 27 N C 0.822 176.162 175.510 -0.283 0.000 1.116 27 N CA 0.127 53.137 53.050 -0.068 0.000 0.881 27 N CB 0.186 38.764 38.487 0.151 0.000 1.006 27 N HN 0.592 nan 8.380 nan 0.000 0.491 28 N N 0.367 118.984 118.700 -0.138 0.000 2.815 28 N HA -0.186 4.554 4.740 -0.000 0.000 0.247 28 N C -0.941 174.480 175.510 -0.149 0.000 1.030 28 N CA 0.374 53.346 53.050 -0.131 0.000 0.881 28 N CB -0.794 37.609 38.487 -0.139 0.000 1.134 28 N HN 0.322 nan 8.380 nan 0.000 0.582 29 H N 0.799 119.837 119.070 -0.054 0.000 3.026 29 H HA 0.052 4.608 4.556 -0.000 0.000 0.289 29 H C 1.180 176.454 175.328 -0.091 0.000 1.022 29 H CA 0.245 56.240 56.048 -0.088 0.000 1.477 29 H CB 0.762 30.439 29.762 -0.141 0.000 1.510 29 H HN 0.300 nan 8.280 nan 0.000 0.535 30 N N 2.447 121.175 118.700 0.047 0.000 2.069 30 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 30 N C 0.193 175.632 175.510 -0.118 0.000 1.031 30 N CA 0.955 53.994 53.050 -0.018 0.000 0.852 30 N CB 0.058 38.560 38.487 0.025 0.000 1.018 30 N HN 0.483 nan 8.380 nan 0.000 0.423 31 N N 1.116 119.743 118.700 -0.122 0.000 2.399 31 N HA 0.061 4.801 4.740 -0.000 0.000 0.259 31 N C -0.654 174.635 175.510 -0.369 0.000 1.160 31 N CA 0.205 53.057 53.050 -0.330 0.000 0.946 31 N CB 0.507 38.888 38.487 -0.178 0.000 1.156 31 N HN 0.163 nan 8.380 nan 0.000 0.489 32 M N 2.540 121.713 119.600 -0.711 0.000 2.598 32 M HA 0.463 4.943 4.480 -0.000 0.000 0.317 32 M C -1.155 174.681 176.300 -0.774 0.000 1.201 32 M CA -0.347 54.616 55.300 -0.562 0.000 0.971 32 M CB 1.105 33.260 32.600 -0.741 0.000 1.657 32 M HN 0.358 nan 8.290 nan 0.000 0.470 33 Y N -0.570 119.685 120.300 -0.076 0.000 2.689 33 Y HA 0.602 5.152 4.550 -0.000 0.000 0.333 33 Y C -1.705 174.081 175.900 -0.189 0.000 1.190 33 Y CA -1.170 56.949 58.100 0.032 0.000 1.063 33 Y CB 1.383 39.765 38.460 -0.129 0.000 1.294 33 Y HN 0.683 nan 8.280 nan 0.000 0.466 34 W N 0.985 122.435 121.300 0.249 0.000 2.934 34 W HA 0.594 5.254 4.660 0.000 0.000 0.333 34 W C -1.790 174.693 176.519 -0.060 0.000 1.035 34 W CA -0.485 56.904 57.345 0.073 0.000 1.256 34 W CB 1.123 30.525 29.460 -0.097 0.000 1.306 34 W HN 0.313 nan 8.180 nan 0.000 0.430 35 Y N 1.855 122.280 120.300 0.208 0.000 2.549 35 Y HA 0.626 5.176 4.550 -0.000 0.000 0.339 35 Y C 0.283 176.201 175.900 0.031 0.000 1.053 35 Y CA -1.401 56.766 58.100 0.112 0.000 1.105 35 Y CB 2.099 40.678 38.460 0.198 0.000 1.258 35 Y HN 0.311 nan 8.280 nan 0.000 0.478 36 R N 1.808 122.381 120.500 0.123 0.000 2.451 36 R HA 0.382 4.722 4.340 -0.000 0.000 0.307 36 R C -1.306 175.040 176.300 0.076 0.000 0.965 36 R CA -0.956 55.100 56.100 -0.073 0.000 0.865 36 R CB 1.374 31.433 30.300 -0.402 0.000 1.174 36 R HN 0.460 nan 8.270 nan 0.000 0.455 37 Q N 3.124 123.024 119.800 0.166 0.000 2.344 37 Q HA 0.153 4.493 4.340 -0.000 0.000 0.253 37 Q C -1.300 174.771 176.000 0.118 0.000 1.050 37 Q CA 0.438 56.350 55.803 0.182 0.000 0.912 37 Q CB 1.220 30.154 28.738 0.327 0.000 1.258 37 Q HN 0.693 nan 8.270 nan 0.000 0.443 38 D N 1.104 121.567 120.400 0.104 0.000 2.934 38 D HA 0.190 4.830 4.640 -0.000 0.000 0.230 38 D C -0.693 175.696 176.300 0.149 0.000 1.204 38 D CA -0.438 53.627 54.000 0.109 0.000 0.873 38 D CB 1.304 42.149 40.800 0.075 0.000 1.645 38 D HN 0.320 nan 8.370 nan 0.000 0.502 39 T N -0.733 113.897 114.554 0.126 0.000 2.906 39 T HA 0.385 4.735 4.350 -0.000 0.000 0.320 39 T C 1.521 176.298 174.700 0.129 0.000 1.088 39 T CA 0.133 62.292 62.100 0.098 0.000 1.120 39 T CB 0.790 69.692 68.868 0.057 0.000 1.000 39 T HN 0.848 nan 8.240 nan 0.000 0.550 40 G N 1.333 110.131 108.800 -0.004 0.000 2.245 40 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 40 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 40 G C 0.397 175.056 174.900 -0.403 0.000 0.985 40 G CA 0.826 45.813 45.100 -0.188 0.000 0.625 40 G HN 0.972 nan 8.290 nan 0.000 0.536 41 H N -0.735 118.343 119.070 0.013 0.000 3.680 41 H HA 0.474 5.030 4.556 -0.000 0.000 0.260 41 H C 1.813 177.148 175.328 0.012 0.000 1.183 41 H CA 0.644 56.702 56.048 0.017 0.000 1.159 41 H CB 0.497 30.275 29.762 0.028 0.000 1.567 41 H HN 1.279 nan 8.280 nan 0.000 0.648 42 G N 1.448 110.313 108.800 0.109 0.000 2.594 42 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.297 42 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.297 42 G C -0.066 174.879 174.900 0.074 0.000 1.273 42 G CA 0.131 45.261 45.100 0.050 0.000 0.974 42 G HN 0.228 nan 8.290 nan 0.000 0.552 43 L N 0.298 121.537 121.223 0.026 0.000 2.421 43 L HA 0.725 5.065 4.340 -0.000 0.000 0.263 43 L C 1.010 177.974 176.870 0.156 0.000 1.122 43 L CA -0.398 54.482 54.840 0.066 0.000 0.804 43 L CB 1.230 43.237 42.059 -0.088 0.000 1.150 43 L HN 0.676 nan 8.230 nan 0.000 0.457 44 R N 1.200 121.868 120.500 0.281 0.000 2.668 44 R HA 0.409 4.749 4.340 -0.000 0.000 0.272 44 R C -1.620 174.843 176.300 0.272 0.000 1.019 44 R CA -0.970 55.295 56.100 0.275 0.000 0.894 44 R CB 2.032 32.390 30.300 0.097 0.000 1.228 44 R HN 0.256 nan 8.270 nan 0.000 0.460 45 L N 4.149 125.389 121.223 0.028 0.000 2.313 45 L HA 0.283 4.623 4.340 -0.000 0.000 0.282 45 L C 0.290 177.051 176.870 -0.183 0.000 1.092 45 L CA 0.546 55.148 54.840 -0.397 0.000 0.831 45 L CB 0.497 42.267 42.059 -0.483 0.000 1.159 45 L HN 0.733 nan 8.230 nan 0.000 0.442 46 I N 3.345 123.793 120.570 -0.203 0.000 2.731 46 I HA 0.068 4.238 4.170 -0.000 0.000 0.235 46 I C 0.273 176.411 176.117 0.035 0.000 1.064 46 I CA 0.057 61.218 61.300 -0.231 0.000 1.439 46 I CB 0.069 37.790 38.000 -0.464 0.000 1.255 46 I HN 0.584 nan 8.210 nan 0.000 0.446 47 H N -1.330 117.828 119.070 0.148 0.000 2.928 47 H HA 0.452 5.008 4.556 -0.000 0.000 0.371 47 H C -1.659 173.948 175.328 0.465 0.000 1.186 47 H CA -0.773 55.446 56.048 0.285 0.000 1.134 47 H CB 2.517 32.417 29.762 0.231 0.000 1.824 47 H HN 0.090 nan 8.280 nan 0.000 0.554 48 Y N -0.636 119.784 120.300 0.201 0.000 2.544 48 Y HA 0.583 5.133 4.550 -0.000 0.000 0.342 48 Y C -0.964 174.717 175.900 -0.365 0.000 1.062 48 Y CA -1.113 56.867 58.100 -0.200 0.000 1.023 48 Y CB 1.347 39.552 38.460 -0.425 0.000 1.308 48 Y HN 0.569 nan 8.280 nan 0.000 0.457 49 S N 1.005 116.333 115.700 -0.619 0.000 2.671 49 S HA 0.615 5.084 4.470 -0.000 0.000 0.299 49 S C -1.414 172.828 174.600 -0.597 0.000 1.116 49 S CA -0.511 57.348 58.200 -0.568 0.000 0.912 49 S CB 1.413 64.181 63.200 -0.719 0.000 1.130 49 S HN 0.757 nan 8.310 nan 0.000 0.501 50 Y N 0.253 120.400 120.300 -0.255 0.000 2.527 50 Y HA 0.567 5.117 4.550 -0.000 0.000 0.247 50 Y C 1.067 176.882 175.900 -0.141 0.000 1.138 50 Y CA 0.347 58.347 58.100 -0.166 0.000 1.228 50 Y CB 1.190 39.588 38.460 -0.103 0.000 1.252 50 Y HN 1.225 nan 8.280 nan 0.000 0.531 51 G N -0.015 108.760 108.800 -0.041 0.000 2.337 51 G HA2 0.370 4.330 3.960 -0.000 0.000 0.310 51 G HA3 0.370 4.330 3.960 -0.000 0.000 0.310 51 G C -1.010 173.862 174.900 -0.046 0.000 1.534 51 G CA -0.798 44.276 45.100 -0.042 0.000 0.982 51 G HN 0.328 nan 8.290 nan 0.000 0.672 52 A N -0.064 122.736 122.820 -0.033 0.000 2.602 52 A HA 0.475 4.795 4.320 -0.000 0.000 0.257 52 A C 2.147 179.726 177.584 -0.008 0.000 0.973 52 A CA 2.997 55.027 52.037 -0.012 0.000 0.862 52 A CB -0.589 18.412 19.000 0.002 0.000 0.855 52 A HN 3.008 nan 8.150 nan 0.000 0.492 53 G N 1.633 110.434 108.800 0.001 0.000 2.812 53 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 53 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 53 G C 0.906 175.799 174.900 -0.012 0.000 1.275 53 G CA 0.651 45.751 45.100 0.000 0.000 0.769 53 G HN 2.490 nan 8.290 nan 0.000 0.527 54 S N 1.352 117.041 115.700 -0.018 0.000 2.546 54 S HA 0.497 4.967 4.470 -0.000 0.000 0.290 54 S C -0.060 174.513 174.600 -0.045 0.000 1.262 54 S CA 1.292 59.486 58.200 -0.010 0.000 1.083 54 S CB 0.943 64.178 63.200 0.058 0.000 0.859 54 S HN 1.255 nan 8.310 nan 0.000 0.495 55 T N 3.223 117.737 114.554 -0.067 0.000 3.041 55 T HA 0.563 4.912 4.350 -0.000 0.000 0.321 55 T C -1.025 173.549 174.700 -0.211 0.000 1.184 55 T CA -0.779 61.250 62.100 -0.118 0.000 1.050 55 T CB 1.892 70.730 68.868 -0.050 0.000 1.159 55 T HN 0.791 nan 8.240 nan 0.000 0.469 56 E N 1.139 121.115 120.200 -0.374 0.000 2.458 56 E HA 0.394 4.744 4.350 -0.000 0.000 0.278 56 E C -1.123 175.195 176.600 -0.471 0.000 1.004 56 E CA -0.981 55.145 56.400 -0.458 0.000 0.823 56 E CB 1.902 31.231 29.700 -0.619 0.000 1.396 56 E HN 0.612 nan 8.360 nan 0.000 0.463 57 K N 0.191 120.437 120.400 -0.256 0.000 2.174 57 K HA 0.517 4.837 4.320 -0.000 0.000 0.275 57 K C 0.461 177.221 176.600 0.267 0.000 1.015 57 K CA -0.642 55.657 56.287 0.020 0.000 0.933 57 K CB 1.542 34.081 32.500 0.064 0.000 1.025 57 K HN 0.522 nan 8.250 nan 0.000 0.463 58 G N 1.040 110.087 108.800 0.412 0.000 3.286 58 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.173 58 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.173 58 G C -0.151 174.869 174.900 0.199 0.000 1.704 58 G CA 0.251 45.566 45.100 0.359 0.000 1.041 58 G HN 0.740 nan 8.290 nan 0.000 0.561 59 D N -1.758 118.704 120.400 0.103 0.000 2.473 59 D HA 0.178 4.818 4.640 -0.000 0.000 0.230 59 D C 0.555 176.891 176.300 0.059 0.000 1.097 59 D CA -0.142 53.905 54.000 0.078 0.000 0.861 59 D CB 0.342 41.177 40.800 0.058 0.000 1.114 59 D HN 0.128 nan 8.370 nan 0.000 0.500 60 I N 1.998 122.582 120.570 0.024 0.000 2.460 60 I HA 0.270 4.440 4.170 -0.000 0.000 0.277 60 I C -1.861 174.271 176.117 0.026 0.000 1.057 60 I CA -1.418 59.887 61.300 0.008 0.000 1.179 60 I CB 1.976 39.930 38.000 -0.076 0.000 1.329 60 I HN -0.081 nan 8.210 nan 0.000 0.478 61 P HA 0.100 nan 4.420 nan 0.000 0.219 61 P C -0.110 177.314 177.300 0.206 0.000 1.129 61 P CA 0.275 63.483 63.100 0.179 0.000 0.910 61 P CB 0.291 32.110 31.700 0.199 0.000 0.853 62 D N 1.434 121.922 120.400 0.146 0.000 2.772 62 D HA 0.271 4.911 4.640 -0.000 0.000 0.227 62 D C 1.362 177.671 176.300 0.015 0.000 1.114 62 D CA 2.292 56.342 54.000 0.083 0.000 0.832 62 D CB -0.557 40.277 40.800 0.055 0.000 1.154 62 D HN 0.370 nan 8.370 nan 0.000 0.514 66 K N 1.313 121.836 120.400 0.206 0.000 2.466 66 K HA 1.006 5.326 4.320 -0.000 0.000 0.260 66 K C -1.361 175.375 176.600 0.227 0.000 1.011 66 K CA -1.370 55.099 56.287 0.303 0.000 0.871 66 K CB 3.091 35.657 32.500 0.110 0.000 1.404 66 K HN 0.673 nan 8.250 nan 0.000 0.450 67 A N 0.429 123.357 122.820 0.180 0.000 2.594 67 A HA 0.638 4.958 4.320 -0.000 0.000 0.295 67 A C -1.470 176.180 177.584 0.110 0.000 1.071 67 A CA -0.622 51.458 52.037 0.071 0.000 0.685 67 A CB 1.933 21.030 19.000 0.163 0.000 1.285 67 A HN 0.491 nan 8.150 nan 0.000 0.405 68 S N 0.021 115.794 115.700 0.122 0.000 2.526 68 S HA 0.753 5.223 4.470 -0.000 0.000 0.293 68 S C -0.734 174.092 174.600 0.377 0.000 1.092 68 S CA -0.548 57.767 58.200 0.192 0.000 0.980 68 S CB 1.511 64.773 63.200 0.103 0.000 1.048 68 S HN 0.970 nan 8.310 nan 0.000 0.483 69 R N 4.487 125.148 120.500 0.268 0.000 2.547 69 R HA 0.460 4.800 4.340 -0.000 0.000 0.280 69 R C -2.159 174.207 176.300 0.110 0.000 1.630 69 R CA -1.686 54.542 56.100 0.213 0.000 1.470 69 R CB 1.116 31.460 30.300 0.074 0.000 1.178 69 R HN 0.512 nan 8.270 nan 0.000 0.591 70 P HA 0.093 nan 4.420 nan 0.000 0.216 70 P C -0.463 176.869 177.300 0.054 0.000 1.154 70 P CA 0.509 63.652 63.100 0.071 0.000 0.857 70 P CB 0.492 32.237 31.700 0.074 0.000 0.787 71 S N -0.361 115.377 115.700 0.063 0.000 2.718 71 S HA 0.260 4.730 4.470 -0.000 0.000 0.300 71 S C 0.724 175.343 174.600 0.031 0.000 1.117 71 S CA -0.682 57.545 58.200 0.044 0.000 1.002 71 S CB 1.215 64.445 63.200 0.051 0.000 1.092 71 S HN -0.064 nan 8.310 nan 0.000 0.542 72 Q N 0.335 120.145 119.800 0.016 0.000 2.431 72 Q HA 0.013 4.353 4.340 -0.000 0.000 0.210 72 Q C 0.308 176.313 176.000 0.009 0.000 0.958 72 Q CA 0.737 56.539 55.803 -0.001 0.000 0.957 72 Q CB -0.064 28.671 28.738 -0.006 0.000 1.007 72 Q HN 0.775 nan 8.270 nan 0.000 0.511 73 E N -0.875 119.347 120.200 0.037 0.000 2.870 73 E HA 0.069 4.419 4.350 -0.000 0.000 0.185 73 E C -0.181 176.483 176.600 0.108 0.000 1.084 73 E CA -0.264 56.172 56.400 0.059 0.000 1.246 73 E CB -0.122 29.611 29.700 0.056 0.000 1.382 73 E HN 0.165 nan 8.360 nan 0.000 0.492 74 N N 1.588 120.363 118.700 0.125 0.000 2.438 74 N HA 0.118 4.857 4.740 -0.000 0.000 0.267 74 N C -1.136 174.557 175.510 0.304 0.000 1.222 74 N CA 0.226 53.387 53.050 0.186 0.000 0.930 74 N CB 0.288 38.861 38.487 0.143 0.000 1.083 74 N HN 0.021 nan 8.380 nan 0.000 0.476 75 F N 1.325 121.377 119.950 0.171 0.000 2.579 75 F HA 0.707 5.234 4.527 -0.000 0.000 0.324 75 F C -0.499 175.547 175.800 0.411 0.000 1.058 75 F CA -1.474 56.682 58.000 0.260 0.000 0.944 75 F CB 1.495 40.641 39.000 0.244 0.000 1.245 75 F HN 0.467 nan 8.300 nan 0.000 0.477 76 S N 4.335 120.016 115.700 -0.032 0.000 2.605 76 S HA 0.451 4.921 4.470 -0.000 0.000 0.279 76 S C -1.819 172.383 174.600 -0.663 0.000 1.166 76 S CA -0.741 57.337 58.200 -0.203 0.000 0.975 76 S CB 1.224 64.393 63.200 -0.052 0.000 1.111 76 S HN 0.659 nan 8.310 nan 0.000 0.465 77 L N 3.698 124.164 121.223 -1.260 0.000 2.281 77 L HA 0.640 4.980 4.340 -0.000 0.000 0.285 77 L C -1.006 175.564 176.870 -0.501 0.000 1.074 77 L CA -0.592 53.606 54.840 -1.070 0.000 0.817 77 L CB 0.086 41.219 42.059 -1.543 0.000 1.168 77 L HN 0.722 nan 8.230 nan 0.000 0.434 78 I N 6.025 126.450 120.570 -0.242 0.000 2.362 78 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 78 I C -0.707 175.363 176.117 -0.079 0.000 0.994 78 I CA -0.681 60.541 61.300 -0.130 0.000 1.158 78 I CB 1.259 39.209 38.000 -0.084 0.000 1.315 78 I HN 0.434 nan 8.210 nan 0.000 0.451 79 L N 2.921 124.084 121.223 -0.099 0.000 2.316 79 L HA 0.643 4.983 4.340 -0.000 0.000 0.280 79 L C 0.342 177.145 176.870 -0.112 0.000 1.006 79 L CA -0.417 54.334 54.840 -0.148 0.000 0.836 79 L CB 1.290 43.240 42.059 -0.182 0.000 1.221 79 L HN 0.580 nan 8.230 nan 0.000 0.418 80 E N 2.689 122.828 120.200 -0.101 0.000 2.065 80 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 80 E C 0.589 177.147 176.600 -0.069 0.000 0.960 80 E CA 0.385 56.743 56.400 -0.070 0.000 0.824 80 E CB 0.310 29.979 29.700 -0.051 0.000 0.793 80 E HN 0.580 nan 8.360 nan 0.000 0.459 81 L N 2.063 123.238 121.223 -0.081 0.000 2.583 81 L HA 0.302 4.642 4.340 -0.000 0.000 0.239 81 L C -0.304 176.510 176.870 -0.093 0.000 1.347 81 L CA -0.258 54.539 54.840 -0.071 0.000 1.246 81 L CB -0.270 41.750 42.059 -0.064 0.000 1.496 81 L HN -0.104 nan 8.230 nan 0.000 0.413 82 A N 1.843 124.612 122.820 -0.086 0.000 2.520 82 A HA 0.479 4.798 4.320 -0.000 0.000 0.245 82 A C 0.554 178.103 177.584 -0.057 0.000 1.072 82 A CA 0.594 52.578 52.037 -0.088 0.000 0.761 82 A CB -0.192 18.768 19.000 -0.067 0.000 1.004 82 A HN 0.702 nan 8.150 nan 0.000 0.499 83 T N 0.468 114.989 114.554 -0.056 0.000 2.912 83 T HA 0.630 4.980 4.350 -0.000 0.000 0.299 83 T C -2.145 172.558 174.700 0.005 0.000 1.052 83 T CA -1.567 60.520 62.100 -0.021 0.000 0.996 83 T CB 2.132 70.985 68.868 -0.024 0.000 1.070 83 T HN 0.304 nan 8.240 nan 0.000 0.465 84 P HA -0.082 nan 4.420 nan 0.000 0.222 84 P C 1.524 178.867 177.300 0.071 0.000 1.142 84 P CA 0.769 63.902 63.100 0.056 0.000 0.788 84 P CB 0.016 31.755 31.700 0.066 0.000 0.767 85 S N -0.253 115.481 115.700 0.056 0.000 2.419 85 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 85 S C 1.474 176.142 174.600 0.113 0.000 1.019 85 S CA 0.969 59.209 58.200 0.067 0.000 0.982 85 S CB -0.628 62.598 63.200 0.043 0.000 0.789 85 S HN 0.402 nan 8.310 nan 0.000 0.490 86 Q N 1.028 120.901 119.800 0.122 0.000 2.292 86 Q HA 0.111 4.451 4.340 -0.000 0.000 0.247 86 Q C -0.128 176.049 176.000 0.294 0.000 0.911 86 Q CA 0.013 55.974 55.803 0.263 0.000 0.948 86 Q CB 0.026 28.846 28.738 0.137 0.000 1.093 86 Q HN 0.115 nan 8.270 nan 0.000 0.428 87 T N 0.041 114.722 114.554 0.213 0.000 2.744 87 T HA 0.428 4.778 4.350 -0.000 0.000 0.291 87 T C -0.640 174.205 174.700 0.241 0.000 0.957 87 T CA 0.022 62.225 62.100 0.172 0.000 1.002 87 T CB 0.860 69.804 68.868 0.127 0.000 0.919 87 T HN 0.307 nan 8.240 nan 0.000 0.468 88 S N 3.164 119.034 115.700 0.283 0.000 2.655 88 S HA 0.356 4.826 4.470 -0.000 0.000 0.263 88 S C -1.822 172.949 174.600 0.285 0.000 1.091 88 S CA -0.673 57.712 58.200 0.308 0.000 0.865 88 S CB 0.248 63.651 63.200 0.338 0.000 1.146 88 S HN 0.551 nan 8.310 nan 0.000 0.482 89 V N 3.298 123.328 119.914 0.193 0.000 2.364 89 V HA 0.511 4.631 4.120 -0.000 0.000 0.272 89 V C -1.069 175.087 176.094 0.104 0.000 1.036 89 V CA -0.411 61.887 62.300 -0.003 0.000 0.880 89 V CB 0.060 31.788 31.823 -0.159 0.000 0.991 89 V HN 0.667 nan 8.190 nan 0.000 0.460 90 Y N 4.502 124.630 120.300 -0.285 0.000 2.334 90 Y HA 0.713 5.263 4.550 -0.000 0.000 0.328 90 Y C -0.250 175.518 175.900 -0.220 0.000 1.130 90 Y CA -1.652 56.397 58.100 -0.084 0.000 1.163 90 Y CB 1.253 39.751 38.460 0.062 0.000 1.207 90 Y HN 0.486 nan 8.280 nan 0.000 0.471 91 F N 1.579 121.753 119.950 0.373 0.000 2.565 91 F HA 0.591 5.118 4.527 -0.000 0.000 0.313 91 F C 0.069 175.923 175.800 0.090 0.000 1.091 91 F CA -1.268 56.883 58.000 0.253 0.000 0.915 91 F CB 1.364 40.536 39.000 0.287 0.000 1.208 91 F HN 0.640 nan 8.300 nan 0.000 0.453 92 C N 1.018 120.265 119.300 -0.089 0.000 2.967 92 C HA 1.061 5.521 4.460 -0.000 0.000 0.372 92 C C -0.425 174.365 174.990 -0.332 0.000 1.455 92 C CA -0.584 58.032 59.018 -0.670 0.000 1.638 92 C CB 1.169 27.948 27.740 -1.602 0.000 2.096 92 C HN 1.366 nan 8.230 nan 0.000 0.466 93 A N 0.511 123.143 122.820 -0.313 0.000 2.550 93 A HA 0.710 5.030 4.320 -0.000 0.000 0.295 93 A C -0.604 176.935 177.584 -0.075 0.000 1.001 93 A CA 0.388 52.245 52.037 -0.300 0.000 0.660 93 A CB 0.240 18.729 19.000 -0.851 0.000 1.308 93 A HN 2.476 nan 8.150 nan 0.000 0.426 94 S N 0.058 115.698 115.700 -0.099 0.000 2.638 94 S HA 0.941 5.411 4.470 -0.000 0.000 0.298 94 S C 0.030 174.457 174.600 -0.288 0.000 1.111 94 S CA -0.041 58.121 58.200 -0.064 0.000 1.027 94 S CB 1.814 65.043 63.200 0.049 0.000 1.064 94 S HN 2.514 nan 8.310 nan 0.000 0.525 95 G N -0.342 108.272 108.800 -0.310 0.000 2.717 95 G HA2 0.529 4.489 3.960 -0.000 0.000 0.300 95 G HA3 0.529 4.489 3.960 -0.000 0.000 0.300 95 G C -0.543 174.131 174.900 -0.376 0.000 1.424 95 G CA -0.371 44.401 45.100 -0.546 0.000 1.033 95 G HN 1.090 nan 8.290 nan 0.000 0.577 96 G N -0.180 108.319 108.800 -0.501 0.000 2.504 96 G HA2 0.586 4.546 3.960 -0.000 0.000 0.326 96 G HA3 0.586 4.546 3.960 -0.000 0.000 0.326 96 G C 1.162 176.003 174.900 -0.099 0.000 1.073 96 G CA 0.445 45.462 45.100 -0.138 0.000 1.030 96 G HN 2.080 nan 8.290 nan 0.000 0.448 97 G N 1.210 109.987 108.800 -0.039 0.000 2.435 97 G HA2 0.179 4.139 3.960 -0.000 0.000 0.245 97 G HA3 0.179 4.139 3.960 -0.000 0.000 0.245 97 G C 0.942 175.812 174.900 -0.049 0.000 1.073 97 G CA 0.889 45.979 45.100 -0.018 0.000 0.638 97 G HN 2.370 nan 8.290 nan 0.000 0.521 106 L N 3.194 124.284 121.223 -0.223 0.000 2.559 106 L HA 0.249 4.589 4.340 -0.000 0.000 0.274 106 L C -0.396 176.531 176.870 0.096 0.000 1.205 106 L CA 0.106 54.777 54.840 -0.281 0.000 0.907 106 L CB 0.160 42.007 42.059 -0.354 0.000 1.153 106 L HN 0.438 nan 8.230 nan 0.000 0.490 107 Y N 4.292 124.443 120.300 -0.247 0.000 2.478 107 Y HA 0.332 4.882 4.550 -0.000 0.000 0.329 107 Y C 0.222 176.031 175.900 -0.151 0.000 0.967 107 Y CA -1.517 56.530 58.100 -0.088 0.000 1.255 107 Y CB 0.460 38.903 38.460 -0.029 0.000 1.103 107 Y HN 0.287 nan 8.280 nan 0.000 0.497 108 F N 0.984 120.945 119.950 0.018 0.000 2.390 108 F HA 0.592 5.119 4.527 -0.000 0.000 0.307 108 F C 1.257 177.057 175.800 0.001 0.000 1.227 108 F CA 0.153 58.120 58.000 -0.054 0.000 1.179 108 F CB 0.676 39.541 39.000 -0.225 0.000 1.280 108 F HN 0.453 nan 8.300 nan 0.000 0.548 109 G N -0.794 108.168 108.800 0.270 0.000 2.788 109 G HA2 0.506 4.466 3.960 -0.000 0.000 0.293 109 G HA3 0.506 4.466 3.960 -0.000 0.000 0.293 109 G C 0.321 175.431 174.900 0.350 0.000 1.305 109 G CA -0.354 44.889 45.100 0.238 0.000 1.005 109 G HN 0.808 nan 8.290 nan 0.000 0.496 110 A N -1.324 121.641 122.820 0.241 0.000 1.948 110 A HA 0.413 4.733 4.320 -0.000 0.000 0.220 110 A C 1.701 179.458 177.584 0.288 0.000 1.177 110 A CA 2.471 54.641 52.037 0.221 0.000 0.636 110 A CB -0.987 18.077 19.000 0.106 0.000 0.815 110 A HN 2.670 nan 8.150 nan 0.000 0.449 111 G N -4.051 104.850 108.800 0.168 0.000 2.434 111 G HA2 0.345 4.305 3.960 -0.000 0.000 0.671 111 G HA3 0.345 4.305 3.960 -0.000 0.000 0.671 111 G C -0.530 174.236 174.900 -0.223 0.000 1.280 111 G CA -0.352 44.547 45.100 -0.335 0.000 0.975 111 G HN 1.027 nan 8.290 nan 0.000 0.510 112 T N 0.544 114.904 114.554 -0.324 0.000 3.295 112 T HA 0.493 4.843 4.350 -0.000 0.000 0.331 112 T C -0.293 174.214 174.700 -0.323 0.000 1.142 112 T CA -0.804 61.149 62.100 -0.245 0.000 1.078 112 T CB 1.504 70.288 68.868 -0.139 0.000 1.150 112 T HN 0.683 nan 8.240 nan 0.000 0.465 113 R N 2.216 122.456 120.500 -0.432 0.000 2.220 113 R HA 0.347 4.687 4.340 -0.000 0.000 0.340 113 R C -0.724 175.287 176.300 -0.481 0.000 1.076 113 R CA -0.810 54.956 56.100 -0.556 0.000 0.920 113 R CB 0.452 30.123 30.300 -1.047 0.000 1.062 113 R HN 0.275 nan 8.270 nan 0.000 0.469 114 L N 2.829 123.863 121.223 -0.315 0.000 2.259 114 L HA 0.313 4.653 4.340 -0.000 0.000 0.288 114 L C -0.778 176.072 176.870 -0.033 0.000 1.051 114 L CA 0.225 54.897 54.840 -0.280 0.000 0.824 114 L CB 1.314 42.950 42.059 -0.705 0.000 1.206 114 L HN 0.386 nan 8.230 nan 0.000 0.429 115 S N 5.122 120.883 115.700 0.103 0.000 2.600 115 S HA 0.956 5.426 4.470 -0.000 0.000 0.300 115 S C -0.885 173.757 174.600 0.070 0.000 1.087 115 S CA -0.585 57.690 58.200 0.125 0.000 0.965 115 S CB 1.911 65.183 63.200 0.120 0.000 1.089 115 S HN 0.569 nan 8.310 nan 0.000 0.496 116 L N 0.448 121.716 121.223 0.075 0.000 3.075 116 L HA 0.279 4.619 4.340 -0.000 0.000 0.274 116 L C 0.486 177.389 176.870 0.054 0.000 1.006 116 L CA -0.591 54.299 54.840 0.084 0.000 0.972 116 L CB 1.329 43.457 42.059 0.115 0.000 1.515 116 L HN 0.592 nan 8.230 nan 0.000 0.402 117 E N -0.246 119.980 120.200 0.044 0.000 2.230 117 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 117 E C -0.400 176.207 176.600 0.011 0.000 0.987 117 E CA 0.785 57.199 56.400 0.023 0.000 0.841 117 E CB 0.473 30.184 29.700 0.018 0.000 0.783 117 E HN 0.344 nan 8.360 nan 0.000 0.481 118 D N 0.012 120.414 120.400 0.004 0.000 2.736 118 D HA 0.082 4.722 4.640 -0.000 0.000 0.243 118 D C -0.098 176.208 176.300 0.011 0.000 1.304 118 D CA -0.375 53.621 54.000 -0.006 0.000 0.934 118 D CB 1.893 42.665 40.800 -0.047 0.000 1.382 118 D HN -0.098 nan 8.370 nan 0.000 0.571 119 L N 3.811 125.067 121.223 0.055 0.000 2.622 119 L HA 0.120 4.460 4.340 -0.000 0.000 0.233 119 L C 2.067 178.991 176.870 0.090 0.000 1.156 119 L CA 1.067 55.962 54.840 0.091 0.000 0.866 119 L CB -0.140 41.999 42.059 0.133 0.000 0.980 119 L HN 0.322 nan 8.230 nan 0.000 0.448 120 R N -1.505 119.051 120.500 0.093 0.000 2.189 120 R HA 0.072 4.412 4.340 -0.000 0.000 0.203 120 R C 0.653 176.896 176.300 -0.094 0.000 1.012 120 R CA -0.061 56.149 56.100 0.184 0.000 1.015 120 R CB -0.149 30.218 30.300 0.112 0.000 0.938 120 R HN 0.176 nan 8.270 nan 0.000 0.472 121 N N 2.043 120.620 118.700 -0.205 0.000 2.416 121 N HA -0.016 4.724 4.740 -0.000 0.000 0.291 121 N C -0.544 174.650 175.510 -0.526 0.000 1.257 121 N CA 0.211 53.031 53.050 -0.384 0.000 1.043 121 N CB 0.130 38.301 38.487 -0.526 0.000 1.441 121 N HN 0.053 nan 8.380 nan 0.000 0.490 122 V N 0.073 119.605 119.914 -0.637 0.000 3.069 122 V HA 0.873 4.993 4.120 -0.000 0.000 0.312 122 V C -0.995 174.803 176.094 -0.494 0.000 1.369 122 V CA -0.572 60.872 62.300 -1.427 0.000 1.047 122 V CB 1.805 31.748 31.823 -3.133 0.000 1.098 122 V HN 0.445 nan 8.190 nan 0.000 0.473 123 T N -2.240 112.247 114.554 -0.112 0.000 3.964 123 T HA 0.287 4.637 4.350 -0.000 0.000 0.321 123 T C -3.247 171.621 174.700 0.280 0.000 0.736 123 T CA -0.491 61.731 62.100 0.204 0.000 0.946 123 T CB 0.139 69.148 68.868 0.235 0.000 1.276 123 T HN 0.777 nan 8.240 nan 0.000 0.454 124 P HA 0.301 nan 4.420 nan 0.000 0.267 124 P C -2.450 174.722 177.300 -0.213 0.000 1.200 124 P CA -0.821 61.874 63.100 -0.675 0.000 0.772 124 P CB -0.268 31.101 31.700 -0.551 0.000 0.855 125 P HA 0.052 nan 4.420 nan 0.000 0.266 125 P C -0.454 176.825 177.300 -0.034 0.000 1.195 125 P CA 0.368 63.405 63.100 -0.105 0.000 0.768 125 P CB 0.299 31.734 31.700 -0.442 0.000 0.838 126 K N 2.982 123.433 120.400 0.085 0.000 2.347 126 K HA 0.395 4.715 4.320 -0.000 0.000 0.262 126 K C -0.658 175.990 176.600 0.080 0.000 1.052 126 K CA -0.746 55.584 56.287 0.073 0.000 0.946 126 K CB 0.360 32.926 32.500 0.110 0.000 1.220 126 K HN 0.314 nan 8.250 nan 0.000 0.450 127 V N 0.546 120.480 119.914 0.034 0.000 2.769 127 V HA 0.790 4.910 4.120 -0.000 0.000 0.312 127 V C -0.800 175.343 176.094 0.082 0.000 1.058 127 V CA -0.473 61.856 62.300 0.048 0.000 0.952 127 V CB 1.807 33.616 31.823 -0.024 0.000 1.019 127 V HN 0.711 nan 8.190 nan 0.000 0.445 128 S N 4.130 119.917 115.700 0.144 0.000 2.541 128 S HA 0.735 5.205 4.470 -0.000 0.000 0.271 128 S C -1.218 173.547 174.600 0.276 0.000 1.133 128 S CA -0.678 57.628 58.200 0.177 0.000 0.876 128 S CB 1.630 64.941 63.200 0.185 0.000 1.105 128 S HN 1.128 nan 8.310 nan 0.000 0.470 129 L N 2.681 124.035 121.223 0.219 0.000 2.275 129 L HA 0.660 5.000 4.340 -0.000 0.000 0.288 129 L C -1.303 175.737 176.870 0.284 0.000 1.046 129 L CA -0.549 54.461 54.840 0.284 0.000 0.805 129 L CB -0.205 41.980 42.059 0.208 0.000 1.193 129 L HN 0.711 nan 8.230 nan 0.000 0.426 130 F N 2.708 122.706 119.950 0.079 0.000 2.410 130 F HA 0.567 5.094 4.527 -0.000 0.000 0.324 130 F C 0.677 176.485 175.800 0.014 0.000 1.093 130 F CA -0.656 57.372 58.000 0.047 0.000 1.028 130 F CB 0.840 39.859 39.000 0.031 0.000 1.309 130 F HN 0.449 nan 8.300 nan 0.000 0.499 131 E N 0.460 120.743 120.200 0.138 0.000 2.392 131 E HA 0.339 4.689 4.350 -0.000 0.000 0.269 131 E C -2.519 174.034 176.600 -0.079 0.000 0.924 131 E CA -2.075 54.324 56.400 -0.002 0.000 0.784 131 E CB 1.773 31.526 29.700 0.089 0.000 1.292 131 E HN 0.228 nan 8.360 nan 0.000 0.447 132 P HA -0.036 nan 4.420 nan 0.000 0.267 132 P C -0.399 176.824 177.300 -0.128 0.000 1.209 132 P CA 0.034 62.948 63.100 -0.310 0.000 0.763 132 P CB 0.776 32.069 31.700 -0.678 0.000 0.816 133 S N 3.334 118.985 115.700 -0.081 0.000 2.481 133 S HA 0.011 4.481 4.470 -0.000 0.000 0.282 133 S C 1.444 176.037 174.600 -0.011 0.000 1.243 133 S CA -0.484 57.703 58.200 -0.021 0.000 1.078 133 S CB -0.036 63.154 63.200 -0.016 0.000 0.916 133 S HN 0.207 nan 8.310 nan 0.000 0.495 134 K N 4.355 124.777 120.400 0.036 0.000 2.173 134 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 134 K C 2.211 178.840 176.600 0.050 0.000 1.046 134 K CA 1.585 57.915 56.287 0.072 0.000 0.929 134 K CB -1.184 31.372 32.500 0.094 0.000 0.720 134 K HN 0.747 nan 8.250 nan 0.000 0.453 135 A N 1.686 124.523 122.820 0.028 0.000 1.851 135 A HA -0.244 4.075 4.320 -0.000 0.000 0.216 135 A C 2.262 179.852 177.584 0.008 0.000 1.195 135 A CA 1.888 53.937 52.037 0.020 0.000 0.622 135 A CB -0.564 18.443 19.000 0.011 0.000 0.831 135 A HN 0.452 nan 8.150 nan 0.000 0.444 136 E N -0.163 120.028 120.200 -0.015 0.000 2.049 136 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 136 E C 1.972 178.557 176.600 -0.027 0.000 1.007 136 E CA 1.697 58.075 56.400 -0.036 0.000 0.809 136 E CB -0.304 29.351 29.700 -0.076 0.000 0.749 136 E HN 0.629 nan 8.360 nan 0.000 0.450 137 I N 1.049 121.604 120.570 -0.025 0.000 2.068 137 I HA -0.378 3.792 4.170 -0.000 0.000 0.238 137 I C 2.635 178.803 176.117 0.086 0.000 1.046 137 I CA 1.842 63.154 61.300 0.019 0.000 1.306 137 I CB -0.432 37.623 38.000 0.092 0.000 1.023 137 I HN 0.209 nan 8.210 nan 0.000 0.399 138 A N 0.200 123.078 122.820 0.097 0.000 1.826 138 A HA -0.259 4.061 4.320 -0.000 0.000 0.214 138 A C 2.071 179.689 177.584 0.057 0.000 1.212 138 A CA 1.987 54.079 52.037 0.093 0.000 0.605 138 A CB -1.295 17.753 19.000 0.079 0.000 0.861 138 A HN 0.538 nan 8.150 nan 0.000 0.447 139 N N -1.029 117.693 118.700 0.037 0.000 2.310 139 N HA -0.212 4.528 4.740 -0.000 0.000 0.193 139 N C 0.704 176.223 175.510 0.015 0.000 1.001 139 N CA 1.614 54.677 53.050 0.022 0.000 0.890 139 N CB -0.063 38.431 38.487 0.012 0.000 0.972 139 N HN 0.496 nan 8.380 nan 0.000 0.445 140 K N -0.913 119.496 120.400 0.015 0.000 2.603 140 K HA 0.084 4.404 4.320 -0.000 0.000 0.195 140 K C -0.573 176.033 176.600 0.011 0.000 1.213 140 K CA -0.079 56.212 56.287 0.006 0.000 1.084 140 K CB 1.020 33.512 32.500 -0.012 0.000 0.981 140 K HN -0.014 nan 8.250 nan 0.000 0.577 141 Q N 0.724 120.545 119.800 0.034 0.000 2.450 141 Q HA -0.244 4.096 4.340 -0.000 0.000 0.255 141 Q C -0.546 175.470 176.000 0.028 0.000 1.003 141 Q CA 1.347 57.182 55.803 0.053 0.000 1.097 141 Q CB -1.039 27.735 28.738 0.060 0.000 1.544 141 Q HN 0.204 nan 8.270 nan 0.000 0.531 142 K N -0.951 119.438 120.400 -0.018 0.000 2.372 142 K HA 0.882 5.202 4.320 -0.000 0.000 0.251 142 K C -0.899 175.622 176.600 -0.132 0.000 1.055 142 K CA -0.599 55.656 56.287 -0.054 0.000 0.879 142 K CB 2.028 34.488 32.500 -0.066 0.000 1.384 142 K HN -0.011 nan 8.250 nan 0.000 0.465 143 A N 1.251 123.952 122.820 -0.199 0.000 2.679 143 A HA 0.328 4.647 4.320 -0.000 0.000 0.288 143 A C -0.334 177.012 177.584 -0.397 0.000 1.160 143 A CA -0.663 51.144 52.037 -0.383 0.000 0.763 143 A CB 0.309 18.915 19.000 -0.657 0.000 1.270 143 A HN 0.629 nan 8.150 nan 0.000 0.417 144 T N 0.359 114.718 114.554 -0.325 0.000 2.913 144 T HA 0.599 4.949 4.350 -0.000 0.000 0.297 144 T C -0.054 174.433 174.700 -0.354 0.000 1.029 144 T CA -0.256 61.666 62.100 -0.297 0.000 1.104 144 T CB 0.251 68.999 68.868 -0.200 0.000 0.964 144 T HN 0.786 nan 8.240 nan 0.000 0.532 145 L N 3.095 124.114 121.223 -0.341 0.000 2.475 145 L HA 0.423 4.763 4.340 -0.000 0.000 0.253 145 L C 0.446 177.283 176.870 -0.054 0.000 1.483 145 L CA -1.299 53.387 54.840 -0.256 0.000 0.869 145 L CB 0.601 42.434 42.059 -0.377 0.000 1.086 145 L HN 0.715 nan 8.230 nan 0.000 0.514 146 V N -0.523 119.388 119.914 -0.005 0.000 3.209 146 V HA 0.094 4.214 4.120 -0.000 0.000 0.305 146 V C 0.033 176.275 176.094 0.247 0.000 1.127 146 V CA 0.255 62.610 62.300 0.091 0.000 1.235 146 V CB 1.516 33.306 31.823 -0.054 0.000 0.987 146 V HN 0.876 nan 8.190 nan 0.000 0.499 147 c N 7.118 125.884 118.600 0.277 0.000 2.381 147 c HA 0.709 5.279 4.570 -0.000 0.000 0.328 147 c C -0.615 173.501 174.090 0.044 0.000 1.190 147 c CA -0.812 55.621 56.329 0.173 0.000 1.369 147 c CB 0.084 42.585 42.510 -0.016 0.000 2.029 147 c HN 1.104 nan 8.230 nan 0.000 0.448 148 L N 5.346 126.582 121.223 0.022 0.000 2.360 148 L HA 0.906 5.246 4.340 -0.000 0.000 0.271 148 L C 0.131 177.048 176.870 0.077 0.000 1.057 148 L CA 0.111 54.961 54.840 0.017 0.000 0.803 148 L CB 1.670 43.696 42.059 -0.055 0.000 1.207 148 L HN 0.885 nan 8.230 nan 0.000 0.445 149 A N 4.576 127.470 122.820 0.124 0.000 2.427 149 A HA 0.879 5.199 4.320 -0.000 0.000 0.298 149 A C -0.717 177.120 177.584 0.423 0.000 1.036 149 A CA -0.657 51.465 52.037 0.142 0.000 0.701 149 A CB 1.183 20.153 19.000 -0.049 0.000 1.250 149 A HN 0.731 nan 8.150 nan 0.000 0.412 150 R N 0.484 121.246 120.500 0.436 0.000 2.855 150 R HA 0.703 5.043 4.340 -0.000 0.000 0.266 150 R C 0.313 176.946 176.300 0.555 0.000 1.034 150 R CA -0.447 55.945 56.100 0.487 0.000 0.944 150 R CB 1.738 32.186 30.300 0.247 0.000 1.219 150 R HN 1.884 nan 8.270 nan 0.000 0.474 151 G N 1.663 110.635 108.800 0.288 0.000 2.325 151 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.274 151 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.274 151 G C -0.629 174.532 174.900 0.434 0.000 0.921 151 G CA 0.676 45.916 45.100 0.233 0.000 1.340 151 G HN 0.371 nan 8.290 nan 0.000 0.447 152 F N -0.684 119.397 119.950 0.219 0.000 2.588 152 F HA 0.758 5.285 4.527 -0.000 0.000 0.310 152 F C 0.669 176.729 175.800 0.433 0.000 1.082 152 F CA -2.412 55.800 58.000 0.353 0.000 0.929 152 F CB 0.486 39.692 39.000 0.343 0.000 1.254 152 F HN 0.072 nan 8.300 nan 0.000 0.455 153 F N -0.937 119.295 119.950 0.470 0.000 2.148 153 F HA 0.508 5.035 4.527 -0.000 0.000 0.285 153 F C -2.227 173.773 175.800 0.334 0.000 1.092 153 F CA -1.132 57.127 58.000 0.432 0.000 1.218 153 F CB -2.331 36.979 39.000 0.517 0.000 1.059 153 F HN 0.126 nan 8.300 nan 0.000 0.490 154 P HA 0.206 nan 4.420 nan 0.000 0.295 154 P C -0.916 176.248 177.300 -0.228 0.000 1.354 154 P CA -0.264 62.544 63.100 -0.486 0.000 0.814 154 P CB 1.002 32.026 31.700 -1.125 0.000 0.935 155 D N 0.044 120.505 120.400 0.101 0.000 2.408 155 D HA -0.174 4.466 4.640 -0.000 0.000 0.248 155 D C -0.120 176.235 176.300 0.091 0.000 1.122 155 D CA 0.368 54.434 54.000 0.111 0.000 0.964 155 D CB -1.170 39.414 40.800 -0.359 0.000 0.884 155 D HN 0.546 nan 8.370 nan 0.000 0.524 156 H N 0.234 119.190 119.070 -0.190 0.000 3.195 156 H HA 0.280 4.836 4.556 -0.000 0.000 0.241 156 H C 0.069 175.284 175.328 -0.190 0.000 1.823 156 H CA -0.917 54.995 56.048 -0.226 0.000 1.466 156 H CB -0.185 29.400 29.762 -0.295 0.000 1.819 156 H HN 0.143 nan 8.280 nan 0.000 0.575 157 V N -0.453 119.472 119.914 0.018 0.000 3.001 157 V HA 0.609 4.729 4.120 -0.000 0.000 0.314 157 V C -0.567 175.531 176.094 0.007 0.000 1.099 157 V CA -1.110 61.195 62.300 0.008 0.000 0.989 157 V CB 2.881 34.673 31.823 -0.051 0.000 1.040 157 V HN 0.401 nan 8.190 nan 0.000 0.434 158 E N 2.614 122.821 120.200 0.012 0.000 2.334 158 E HA 0.515 4.865 4.350 -0.000 0.000 0.280 158 E C -1.367 175.229 176.600 -0.006 0.000 0.899 158 E CA -0.344 56.062 56.400 0.011 0.000 0.813 158 E CB 2.084 31.807 29.700 0.039 0.000 1.318 158 E HN 0.924 nan 8.360 nan 0.000 0.399 159 L N 2.679 123.879 121.223 -0.038 0.000 2.264 159 L HA 0.676 5.016 4.340 -0.000 0.000 0.289 159 L C -0.554 176.244 176.870 -0.120 0.000 1.044 159 L CA 0.102 54.881 54.840 -0.101 0.000 0.807 159 L CB 1.022 42.990 42.059 -0.152 0.000 1.192 159 L HN 0.532 nan 8.230 nan 0.000 0.425 160 S N 2.652 118.281 115.700 -0.117 0.000 2.648 160 S HA 0.724 5.194 4.470 -0.000 0.000 0.305 160 S C -1.082 173.339 174.600 -0.298 0.000 1.094 160 S CA -0.762 57.367 58.200 -0.119 0.000 0.983 160 S CB 0.838 64.097 63.200 0.098 0.000 1.101 160 S HN 0.642 nan 8.310 nan 0.000 0.514 161 W N -0.183 120.941 121.300 -0.293 0.000 2.639 161 W HA 0.644 5.304 4.660 -0.000 0.000 0.347 161 W C -1.451 174.655 176.519 -0.689 0.000 1.067 161 W CA -0.400 56.788 57.345 -0.261 0.000 1.218 161 W CB 1.521 30.855 29.460 -0.210 0.000 1.393 161 W HN 0.710 nan 8.180 nan 0.000 0.557 162 W N 2.953 124.382 121.300 0.215 0.000 2.481 162 W HA 0.510 5.170 4.660 -0.000 0.000 0.285 162 W C -1.114 175.427 176.519 0.035 0.000 1.017 162 W CA -0.639 56.763 57.345 0.095 0.000 1.499 162 W CB 0.558 30.051 29.460 0.055 0.000 1.381 162 W HN -0.166 nan 8.180 nan 0.000 0.390 163 V N 3.049 123.003 119.914 0.065 0.000 2.686 163 V HA 0.092 4.212 4.120 -0.000 0.000 0.295 163 V C 1.255 177.358 176.094 0.014 0.000 1.057 163 V CA -0.495 61.767 62.300 -0.064 0.000 1.012 163 V CB 1.403 33.178 31.823 -0.080 0.000 1.006 163 V HN 0.609 nan 8.190 nan 0.000 0.477 164 N N 2.272 120.936 118.700 -0.060 0.000 2.537 164 N HA -0.278 4.462 4.740 -0.000 0.000 0.242 164 N C 1.094 176.676 175.510 0.120 0.000 1.219 164 N CA 1.838 54.908 53.050 0.033 0.000 0.747 164 N CB -0.764 37.745 38.487 0.036 0.000 1.127 164 N HN 1.368 nan 8.380 nan 0.000 0.565 165 G N -2.341 106.582 108.800 0.204 0.000 2.231 165 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.206 165 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.206 165 G C -0.131 174.983 174.900 0.357 0.000 0.996 165 G CA 0.314 45.559 45.100 0.241 0.000 0.645 165 G HN 0.526 nan 8.290 nan 0.000 0.498 166 K N 0.570 121.149 120.400 0.299 0.000 2.328 166 K HA 0.603 4.923 4.320 -0.000 0.000 0.246 166 K C -0.042 176.454 176.600 -0.173 0.000 0.955 166 K CA -0.824 55.601 56.287 0.231 0.000 0.817 166 K CB 2.376 34.935 32.500 0.098 0.000 1.208 166 K HN 0.240 nan 8.250 nan 0.000 0.432 167 E N 1.098 120.840 120.200 -0.762 0.000 2.422 167 E HA 0.095 4.445 4.350 -0.000 0.000 0.260 167 E C -0.926 175.258 176.600 -0.694 0.000 1.108 167 E CA -0.352 55.152 56.400 -1.495 0.000 0.943 167 E CB 0.638 29.627 29.700 -1.186 0.000 0.961 167 E HN 0.253 nan 8.360 nan 0.000 0.443 168 V N 2.953 122.436 119.914 -0.719 0.000 2.864 168 V HA 0.313 4.433 4.120 -0.000 0.000 0.314 168 V C 0.124 175.846 176.094 -0.619 0.000 1.073 168 V CA -0.654 61.388 62.300 -0.430 0.000 0.956 168 V CB 1.777 33.460 31.823 -0.233 0.000 1.023 168 V HN 0.840 nan 8.190 nan 0.000 0.435 169 H N -0.079 118.917 119.070 -0.123 0.000 3.950 169 H HA 0.121 4.677 4.556 -0.000 0.000 0.262 169 H C 1.089 176.356 175.328 -0.101 0.000 1.115 169 H CA 0.449 56.445 56.048 -0.088 0.000 1.171 169 H CB 0.947 30.660 29.762 -0.080 0.000 1.477 169 H HN 0.631 nan 8.280 nan 0.000 0.729 170 S N 1.047 116.728 115.700 -0.032 0.000 2.498 170 S HA 0.262 4.732 4.470 -0.000 0.000 0.281 170 S C 1.302 175.826 174.600 -0.127 0.000 1.265 170 S CA 0.736 58.887 58.200 -0.083 0.000 1.071 170 S CB 0.100 63.225 63.200 -0.125 0.000 0.894 170 S HN 0.638 nan 8.310 nan 0.000 0.491 171 G N 3.380 112.117 108.800 -0.106 0.000 2.412 171 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.297 171 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.297 171 G C -0.119 174.677 174.900 -0.174 0.000 0.965 171 G CA 0.425 45.448 45.100 -0.128 0.000 1.134 171 G HN 1.093 nan 8.290 nan 0.000 0.511 172 V N 0.504 120.339 119.914 -0.132 0.000 2.540 172 V HA 0.807 4.927 4.120 -0.000 0.000 0.302 172 V C 0.080 176.159 176.094 -0.027 0.000 1.035 172 V CA 0.012 62.225 62.300 -0.145 0.000 0.873 172 V CB 2.340 34.098 31.823 -0.108 0.000 0.992 172 V HN 0.944 nan 8.190 nan 0.000 0.428 173 S N 2.286 117.992 115.700 0.010 0.000 2.668 173 S HA 0.660 5.130 4.470 -0.000 0.000 0.277 173 S C -0.668 173.995 174.600 0.105 0.000 1.170 173 S CA -0.822 57.409 58.200 0.051 0.000 0.994 173 S CB 1.774 64.984 63.200 0.016 0.000 1.051 173 S HN 0.616 nan 8.310 nan 0.000 0.484 174 T N 1.824 116.445 114.554 0.112 0.000 2.855 174 T HA 0.449 4.799 4.350 -0.000 0.000 0.281 174 T C -0.948 173.804 174.700 0.087 0.000 1.007 174 T CA -0.936 61.234 62.100 0.117 0.000 1.009 174 T CB 0.842 69.772 68.868 0.104 0.000 0.983 174 T HN 0.585 nan 8.240 nan 0.000 0.455 175 D N 3.843 124.310 120.400 0.112 0.000 2.371 175 D HA 0.117 4.757 4.640 -0.000 0.000 0.256 175 D C -1.509 174.799 176.300 0.014 0.000 1.193 175 D CA -1.367 52.692 54.000 0.098 0.000 0.881 175 D CB 1.380 42.324 40.800 0.240 0.000 1.143 175 D HN 0.219 nan 8.370 nan 0.000 0.473 176 P HA -0.135 nan 4.420 nan 0.000 0.216 176 P C 0.456 177.699 177.300 -0.094 0.000 1.150 176 P CA 1.017 64.093 63.100 -0.039 0.000 0.837 176 P CB 0.369 32.048 31.700 -0.035 0.000 0.786 177 Q N 0.212 119.903 119.800 -0.182 0.000 2.322 177 Q HA 0.487 4.827 4.340 -0.000 0.000 0.256 177 Q C -0.650 175.082 176.000 -0.446 0.000 0.960 177 Q CA -0.814 54.813 55.803 -0.292 0.000 0.934 177 Q CB 0.671 29.213 28.738 -0.327 0.000 1.200 177 Q HN 0.010 nan 8.270 nan 0.000 0.435 178 A N 4.166 126.820 122.820 -0.276 0.000 2.462 178 A HA 0.253 4.573 4.320 -0.000 0.000 0.243 178 A C -1.136 176.281 177.584 -0.278 0.000 1.076 178 A CA -0.018 51.935 52.037 -0.140 0.000 0.773 178 A CB 0.129 19.177 19.000 0.081 0.000 1.010 178 A HN 0.748 nan 8.150 nan 0.000 0.493 179 Y N 0.981 121.289 120.300 0.013 0.000 2.374 179 Y HA 0.344 4.894 4.550 -0.000 0.000 0.322 179 Y C 0.981 176.916 175.900 0.059 0.000 1.275 179 Y CA -0.636 57.473 58.100 0.014 0.000 1.307 179 Y CB 0.796 39.269 38.460 0.021 0.000 1.282 179 Y HN 0.631 nan 8.280 nan 0.000 0.509 180 K N 2.278 122.826 120.400 0.247 0.000 2.436 180 K HA -0.059 4.261 4.320 -0.000 0.000 0.282 180 K C 0.095 176.749 176.600 0.090 0.000 1.044 180 K CA 0.326 56.715 56.287 0.170 0.000 1.028 180 K CB 0.683 33.254 32.500 0.118 0.000 0.919 180 K HN 1.019 nan 8.250 nan 0.000 0.474 181 E N 3.152 123.356 120.200 0.007 0.000 2.067 181 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 181 E C 0.099 176.686 176.600 -0.021 0.000 0.950 181 E CA 0.267 56.662 56.400 -0.009 0.000 0.872 181 E CB 0.169 29.843 29.700 -0.043 0.000 0.877 181 E HN 0.708 nan 8.360 nan 0.000 0.470 190 Y N 1.916 121.800 120.300 -0.694 0.000 2.334 190 Y HA 0.766 5.316 4.550 -0.000 0.000 0.325 190 Y C 1.133 176.421 175.900 -1.019 0.000 1.308 190 Y CA -0.718 56.933 58.100 -0.748 0.000 1.389 190 Y CB 1.097 39.098 38.460 -0.766 0.000 1.328 190 Y HN 1.084 nan 8.280 nan 0.000 0.532 191 C N 1.789 120.999 119.300 -0.149 0.000 2.985 191 C HA 0.867 5.327 4.460 -0.000 0.000 0.314 191 C C -1.643 173.659 174.990 0.521 0.000 1.215 191 C CA -0.975 58.217 59.018 0.289 0.000 1.414 191 C CB 0.469 28.326 27.740 0.195 0.000 1.842 191 C HN 0.842 nan 8.230 nan 0.000 0.477 192 L N 3.464 125.023 121.223 0.560 0.000 2.371 192 L HA 0.940 5.280 4.340 -0.000 0.000 0.262 192 L C -0.058 176.928 176.870 0.193 0.000 1.006 192 L CA 0.434 55.473 54.840 0.331 0.000 0.818 192 L CB 2.476 44.674 42.059 0.232 0.000 1.354 192 L HN 1.257 nan 8.230 nan 0.000 0.415 193 S N 1.309 117.105 115.700 0.161 0.000 2.570 193 S HA 0.930 5.400 4.470 -0.000 0.000 0.270 193 S C -0.955 173.720 174.600 0.125 0.000 1.149 193 S CA -0.263 57.999 58.200 0.103 0.000 0.837 193 S CB 1.580 64.812 63.200 0.054 0.000 1.124 193 S HN 0.999 nan 8.310 nan 0.000 0.465 194 S N 0.329 116.125 115.700 0.160 0.000 2.615 194 S HA 0.712 5.182 4.470 -0.000 0.000 0.269 194 S C -1.872 172.883 174.600 0.258 0.000 1.161 194 S CA -1.066 57.276 58.200 0.237 0.000 0.817 194 S CB 1.368 64.801 63.200 0.388 0.000 1.131 194 S HN 1.145 nan 8.310 nan 0.000 0.467 195 R N 2.525 123.104 120.500 0.131 0.000 2.585 195 R HA 0.499 4.839 4.340 -0.000 0.000 0.278 195 R C -0.688 175.429 176.300 -0.305 0.000 1.663 195 R CA -0.759 55.310 56.100 -0.051 0.000 1.592 195 R CB 0.210 30.468 30.300 -0.069 0.000 1.200 195 R HN 0.512 nan 8.270 nan 0.000 0.611 196 L N 1.752 122.521 121.223 -0.757 0.000 2.514 196 L HA 0.110 4.450 4.340 -0.000 0.000 0.280 196 L C -0.205 176.335 176.870 -0.551 0.000 1.223 196 L CA 0.820 55.078 54.840 -0.970 0.000 0.864 196 L CB 0.367 41.376 42.059 -1.751 0.000 1.118 196 L HN 0.690 nan 8.230 nan 0.000 0.494 197 R N 5.135 125.406 120.500 -0.381 0.000 2.680 197 R HA 0.504 4.844 4.340 -0.000 0.000 0.278 197 R C -1.365 174.824 176.300 -0.185 0.000 1.582 197 R CA -0.538 55.401 56.100 -0.270 0.000 1.177 197 R CB 0.914 31.087 30.300 -0.212 0.000 1.232 197 R HN 0.684 nan 8.270 nan 0.000 0.528 198 V N 0.946 120.791 119.914 -0.115 0.000 3.096 198 V HA 0.661 4.781 4.120 -0.000 0.000 0.319 198 V C 0.721 176.832 176.094 0.029 0.000 1.082 198 V CA -0.501 61.794 62.300 -0.008 0.000 1.022 198 V CB 1.653 33.616 31.823 0.233 0.000 1.103 198 V HN 0.771 nan 8.190 nan 0.000 0.455 199 S N 1.735 117.483 115.700 0.080 0.000 2.680 199 S HA 0.416 4.886 4.470 -0.000 0.000 0.249 199 S C 1.221 175.913 174.600 0.153 0.000 1.358 199 S CA 0.174 58.435 58.200 0.102 0.000 0.963 199 S CB 0.086 63.358 63.200 0.120 0.000 0.984 199 S HN 1.727 nan 8.310 nan 0.000 0.584 200 A N 0.674 123.575 122.820 0.136 0.000 1.859 200 A HA 0.098 4.418 4.320 -0.000 0.000 0.212 200 A C 2.368 180.078 177.584 0.211 0.000 1.238 200 A CA 1.325 53.434 52.037 0.121 0.000 0.613 200 A CB -1.933 17.189 19.000 0.203 0.000 0.904 200 A HN 0.894 nan 8.150 nan 0.000 0.457 201 T N -0.323 114.386 114.554 0.257 0.000 2.649 201 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 201 T C 1.659 176.525 174.700 0.277 0.000 1.036 201 T CA 1.974 64.228 62.100 0.258 0.000 1.157 201 T CB -0.591 68.400 68.868 0.205 0.000 0.861 201 T HN 0.339 nan 8.240 nan 0.000 0.445 202 F N 0.589 120.630 119.950 0.151 0.000 2.113 202 F HA 0.050 4.577 4.527 -0.000 0.000 0.297 202 F C 2.387 178.360 175.800 0.288 0.000 1.103 202 F CA 0.878 58.982 58.000 0.174 0.000 1.248 202 F CB -0.415 38.675 39.000 0.149 0.000 0.999 202 F HN 0.293 nan 8.300 nan 0.000 0.475 203 W N 0.696 122.113 121.300 0.195 0.000 2.338 203 W HA -0.240 4.419 4.660 -0.000 0.000 0.304 203 W C 1.179 177.699 176.519 0.001 0.000 1.212 203 W CA 1.563 58.952 57.345 0.073 0.000 1.264 203 W CB -0.666 28.682 29.460 -0.187 0.000 1.142 203 W HN 0.005 nan 8.180 nan 0.000 0.512 204 H N 0.865 119.980 119.070 0.074 0.000 2.832 204 H HA 0.028 4.583 4.556 -0.000 0.000 0.297 204 H C -0.489 174.767 175.328 -0.120 0.000 1.103 204 H CA 0.645 56.620 56.048 -0.121 0.000 1.201 204 H CB -1.101 28.672 29.762 0.017 0.000 1.291 204 H HN 0.012 nan 8.280 nan 0.000 0.614 205 N N 0.873 119.538 118.700 -0.058 0.000 2.623 205 N HA 0.136 4.876 4.740 -0.000 0.000 0.256 205 N C -2.175 173.333 175.510 -0.003 0.000 1.045 205 N CA -2.130 50.891 53.050 -0.048 0.000 0.863 205 N CB 1.595 40.024 38.487 -0.096 0.000 1.182 205 N HN -0.083 nan 8.380 nan 0.000 0.523 206 P HA -0.140 nan 4.420 nan 0.000 0.225 206 P C 1.010 178.390 177.300 0.134 0.000 1.141 206 P CA 0.914 64.037 63.100 0.037 0.000 0.774 206 P CB 0.482 32.128 31.700 -0.089 0.000 0.760 207 R N 0.964 121.564 120.500 0.166 0.000 2.064 207 R HA 0.004 4.344 4.340 -0.000 0.000 0.221 207 R C 0.384 176.935 176.300 0.417 0.000 1.136 207 R CA 0.616 56.866 56.100 0.249 0.000 0.980 207 R CB -1.309 29.042 30.300 0.085 0.000 0.876 207 R HN 0.132 nan 8.270 nan 0.000 0.437 208 N N 1.650 120.378 118.700 0.047 0.000 2.438 208 N HA -0.092 4.647 4.740 -0.000 0.000 0.267 208 N C -0.648 174.580 175.510 -0.469 0.000 1.222 208 N CA 0.164 53.060 53.050 -0.256 0.000 0.930 208 N CB 0.016 38.062 38.487 -0.736 0.000 1.083 208 N HN 0.342 nan 8.380 nan 0.000 0.476 209 H N 1.963 120.577 119.070 -0.759 0.000 2.547 209 H HA 0.360 4.916 4.556 -0.000 0.000 0.362 209 H C -1.056 173.740 175.328 -0.888 0.000 1.181 209 H CA -0.362 54.917 56.048 -1.282 0.000 1.376 209 H CB 0.523 29.534 29.762 -1.251 0.000 1.488 209 H HN 0.492 nan 8.280 nan 0.000 0.583 210 F N 2.195 121.395 119.950 -1.251 0.000 2.561 210 F HA 0.456 4.983 4.527 -0.000 0.000 0.313 210 F C 0.229 175.636 175.800 -0.655 0.000 1.126 210 F CA -0.808 56.847 58.000 -0.574 0.000 0.918 210 F CB 1.644 40.588 39.000 -0.094 0.000 1.199 210 F HN 0.330 nan 8.300 nan 0.000 0.444 211 R N 1.335 121.829 120.500 -0.010 0.000 2.795 211 R HA 0.712 5.052 4.340 -0.000 0.000 0.275 211 R C -1.856 174.585 176.300 0.235 0.000 0.981 211 R CA -0.566 55.609 56.100 0.125 0.000 0.917 211 R CB 2.268 32.708 30.300 0.234 0.000 1.202 211 R HN 0.824 nan 8.270 nan 0.000 0.469 212 c N 2.793 121.423 118.600 0.050 0.000 2.381 212 c HA 0.430 5.000 4.570 -0.000 0.000 0.328 212 c C -0.623 173.376 174.090 -0.153 0.000 1.190 212 c CA -0.352 55.808 56.329 -0.283 0.000 1.369 212 c CB 1.161 43.379 42.510 -0.486 0.000 2.029 212 c HN 0.823 nan 8.230 nan 0.000 0.448 213 Q N 4.302 124.038 119.800 -0.105 0.000 2.333 213 Q HA 0.692 5.032 4.340 -0.000 0.000 0.267 213 Q C -1.621 174.326 176.000 -0.089 0.000 1.012 213 Q CA -0.441 55.331 55.803 -0.051 0.000 0.824 213 Q CB 1.837 30.592 28.738 0.028 0.000 1.290 213 Q HN 0.619 nan 8.270 nan 0.000 0.449 214 V N 4.928 124.786 119.914 -0.093 0.000 2.235 214 V HA 0.163 4.283 4.120 -0.000 0.000 0.266 214 V C -0.157 175.912 176.094 -0.041 0.000 1.055 214 V CA -0.560 61.684 62.300 -0.093 0.000 0.844 214 V CB 0.903 32.636 31.823 -0.151 0.000 1.097 214 V HN 0.814 nan 8.190 nan 0.000 0.453 215 Q N 3.189 122.987 119.800 -0.005 0.000 2.263 215 Q HA 0.174 4.514 4.340 -0.000 0.000 0.289 215 Q C -1.049 174.977 176.000 0.044 0.000 1.061 215 Q CA 0.188 55.996 55.803 0.008 0.000 0.927 215 Q CB 0.542 29.311 28.738 0.052 0.000 1.154 215 Q HN 0.618 nan 8.270 nan 0.000 0.378 216 F N 4.041 123.885 119.950 -0.176 0.000 2.508 216 F HA 0.422 4.949 4.527 -0.000 0.000 0.325 216 F C -1.494 174.135 175.800 -0.285 0.000 1.090 216 F CA -0.762 57.143 58.000 -0.158 0.000 0.945 216 F CB 1.473 40.375 39.000 -0.164 0.000 1.156 216 F HN 0.630 nan 8.300 nan 0.000 0.463 217 H N 3.676 122.112 119.070 -1.057 0.000 2.800 217 H HA 0.569 5.125 4.556 -0.000 0.000 0.322 217 H C 0.239 174.939 175.328 -1.047 0.000 0.979 217 H CA -0.127 55.497 56.048 -0.706 0.000 1.277 217 H CB 1.548 31.142 29.762 -0.281 0.000 1.484 217 H HN 0.838 nan 8.280 nan 0.000 0.512 218 G N 2.492 111.053 108.800 -0.399 0.000 2.665 218 G HA2 0.298 4.258 3.960 -0.000 0.000 0.204 218 G HA3 0.298 4.258 3.960 -0.000 0.000 0.204 218 G C -0.570 174.369 174.900 0.064 0.000 1.883 218 G CA -0.612 44.404 45.100 -0.141 0.000 0.734 218 G HN 0.405 nan 8.290 nan 0.000 0.811 219 L N 1.555 122.867 121.223 0.148 0.000 2.360 219 L HA 0.671 5.011 4.340 -0.000 0.000 0.271 219 L C 0.368 177.269 176.870 0.052 0.000 1.057 219 L CA -0.834 54.051 54.840 0.076 0.000 0.803 219 L CB 1.846 43.919 42.059 0.023 0.000 1.207 219 L HN 0.469 nan 8.230 nan 0.000 0.445 220 S N -0.748 114.979 115.700 0.045 0.000 2.747 220 S HA 0.357 4.827 4.470 -0.000 0.000 0.300 220 S C 0.721 175.343 174.600 0.036 0.000 1.121 220 S CA -0.851 57.373 58.200 0.040 0.000 0.995 220 S CB 1.509 64.735 63.200 0.043 0.000 1.113 220 S HN 0.724 nan 8.310 nan 0.000 0.547 221 E N 1.260 121.480 120.200 0.034 0.000 2.181 221 E HA -0.312 4.038 4.350 -0.000 0.000 0.225 221 E C 1.082 177.709 176.600 0.045 0.000 1.073 221 E CA 2.202 58.624 56.400 0.036 0.000 0.916 221 E CB -0.442 29.276 29.700 0.031 0.000 0.793 221 E HN 0.816 nan 8.360 nan 0.000 0.472 222 E N 0.903 121.129 120.200 0.043 0.000 2.437 222 E HA 0.034 4.384 4.350 -0.000 0.000 0.189 222 E C -0.163 176.472 176.600 0.057 0.000 1.054 222 E CA -0.320 56.109 56.400 0.047 0.000 0.874 222 E CB 0.249 29.971 29.700 0.037 0.000 1.011 222 E HN 0.215 nan 8.360 nan 0.000 0.474 223 D N 1.303 121.742 120.400 0.065 0.000 2.357 223 D HA 0.002 4.642 4.640 -0.000 0.000 0.242 223 D C 0.240 176.611 176.300 0.119 0.000 1.153 223 D CA 0.168 54.216 54.000 0.080 0.000 0.918 223 D CB 0.855 41.700 40.800 0.074 0.000 1.181 223 D HN -0.176 nan 8.370 nan 0.000 0.435 224 K N 1.694 122.169 120.400 0.125 0.000 2.262 224 K HA 0.030 4.350 4.320 -0.000 0.000 0.288 224 K C -0.986 175.780 176.600 0.275 0.000 1.090 224 K CA -0.240 56.139 56.287 0.152 0.000 0.918 224 K CB -0.209 32.351 32.500 0.101 0.000 1.139 224 K HN 0.417 nan 8.250 nan 0.000 0.462 225 W N 8.931 130.233 121.300 0.004 0.000 2.227 225 W HA 0.264 4.924 4.660 0.000 0.000 0.308 225 W C -1.879 174.631 176.519 -0.015 0.000 0.882 225 W CA -2.418 54.923 57.345 -0.006 0.000 1.707 225 W CB 1.330 30.791 29.460 0.001 0.000 1.782 225 W HN 0.504 nan 8.180 nan 0.000 0.385 226 P HA 0.051 nan 4.420 nan 0.000 0.261 226 P C -0.538 176.479 177.300 -0.471 0.000 1.650 226 P CA 0.744 63.700 63.100 -0.239 0.000 0.846 226 P CB 0.273 31.898 31.700 -0.125 0.000 1.758 227 E N -0.789 118.920 120.200 -0.818 0.000 2.393 227 E HA 0.584 4.934 4.350 -0.000 0.000 0.273 227 E C 0.925 177.178 176.600 -0.578 0.000 0.918 227 E CA -0.738 55.171 56.400 -0.818 0.000 0.773 227 E CB 0.908 29.827 29.700 -1.301 0.000 1.275 227 E HN -0.055 nan 8.360 nan 0.000 0.451 228 G N 0.433 109.027 108.800 -0.342 0.000 3.141 228 G HA2 0.078 4.038 3.960 -0.000 0.000 0.218 228 G HA3 0.078 4.038 3.960 -0.000 0.000 0.218 228 G C 0.070 174.895 174.900 -0.124 0.000 1.170 228 G CA 0.418 45.404 45.100 -0.189 0.000 0.769 228 G HN 0.332 nan 8.290 nan 0.000 0.546 229 S N 0.457 116.061 115.700 -0.159 0.000 2.651 229 S HA 0.643 5.113 4.470 -0.000 0.000 0.291 229 S C -2.758 171.993 174.600 0.253 0.000 1.141 229 S CA -1.620 56.591 58.200 0.019 0.000 1.027 229 S CB 2.014 65.228 63.200 0.023 0.000 1.043 229 S HN -0.072 nan 8.310 nan 0.000 0.530 230 P HA -0.039 nan 4.420 nan 0.000 0.259 230 P C -0.578 176.955 177.300 0.389 0.000 1.155 230 P CA 0.412 63.658 63.100 0.243 0.000 0.759 230 P CB 0.148 31.917 31.700 0.116 0.000 0.753 231 K N 5.407 125.953 120.400 0.243 0.000 2.379 231 K HA 0.144 4.464 4.320 -0.000 0.000 0.284 231 K C -1.934 174.453 176.600 -0.354 0.000 1.044 231 K CA -1.489 54.663 56.287 -0.225 0.000 0.974 231 K CB 0.193 32.659 32.500 -0.057 0.000 0.962 231 K HN 0.284 nan 8.250 nan 0.000 0.474 232 P HA 0.064 nan 4.420 nan 0.000 0.214 232 P C -0.594 176.689 177.300 -0.028 0.000 1.849 232 P CA -0.437 62.478 63.100 -0.308 0.000 1.022 232 P CB 0.085 31.540 31.700 -0.409 0.000 1.912 233 V N -1.585 118.312 119.914 -0.028 0.000 3.336 233 V HA 0.503 4.623 4.120 -0.000 0.000 0.314 233 V C 0.553 176.754 176.094 0.179 0.000 1.088 233 V CA -0.682 61.661 62.300 0.072 0.000 1.033 233 V CB -0.080 31.744 31.823 0.002 0.000 1.181 233 V HN 0.057 nan 8.190 nan 0.000 0.449 234 T N 3.386 118.001 114.554 0.103 0.000 2.736 234 T HA 0.250 4.600 4.350 -0.000 0.000 0.275 234 T C 0.082 174.780 174.700 -0.004 0.000 0.962 234 T CA 0.394 62.496 62.100 0.004 0.000 1.214 234 T CB -0.818 67.937 68.868 -0.189 0.000 0.904 234 T HN 0.906 nan 8.240 nan 0.000 0.529 235 Q N 3.010 122.849 119.800 0.065 0.000 2.892 235 Q HA 0.559 4.899 4.340 -0.000 0.000 0.307 235 Q C -0.894 175.088 176.000 -0.031 0.000 1.039 235 Q CA -1.285 54.506 55.803 -0.019 0.000 0.792 235 Q CB 1.488 30.191 28.738 -0.059 0.000 1.504 235 Q HN 0.223 nan 8.270 nan 0.000 0.487 236 N N 0.949 119.616 118.700 -0.055 0.000 2.750 236 N HA 0.320 5.060 4.740 -0.000 0.000 0.253 236 N C -1.200 174.270 175.510 -0.068 0.000 1.408 236 N CA -0.149 52.865 53.050 -0.060 0.000 0.780 236 N CB 0.751 39.194 38.487 -0.074 0.000 1.191 236 N HN 0.593 nan 8.380 nan 0.000 0.511 237 I N 0.949 121.475 120.570 -0.073 0.000 2.588 237 I HA 0.234 4.404 4.170 -0.000 0.000 0.283 237 I C 0.256 176.336 176.117 -0.062 0.000 1.119 237 I CA 0.122 61.381 61.300 -0.068 0.000 1.419 237 I CB 0.598 38.547 38.000 -0.084 0.000 1.394 237 I HN 0.140 nan 8.210 nan 0.000 0.562 238 S N 3.549 119.225 115.700 -0.040 0.000 2.556 238 S HA 0.801 5.270 4.470 -0.000 0.000 0.271 238 S C -0.526 174.078 174.600 0.007 0.000 1.135 238 S CA -0.919 57.261 58.200 -0.033 0.000 0.858 238 S CB 1.959 65.135 63.200 -0.039 0.000 1.114 238 S HN 0.840 nan 8.310 nan 0.000 0.468 239 A N 0.777 123.606 122.820 0.015 0.000 2.281 239 A HA 0.878 5.198 4.320 -0.000 0.000 0.329 239 A C -0.356 177.292 177.584 0.107 0.000 1.122 239 A CA -0.587 51.489 52.037 0.066 0.000 0.850 239 A CB 1.127 20.173 19.000 0.077 0.000 1.207 239 A HN 0.865 nan 8.150 nan 0.000 0.495 240 E N -0.607 119.687 120.200 0.157 0.000 2.383 240 E HA 0.679 5.029 4.350 -0.000 0.000 0.275 240 E C -1.054 175.693 176.600 0.244 0.000 0.918 240 E CA -0.658 55.870 56.400 0.212 0.000 0.764 240 E CB 2.154 32.036 29.700 0.304 0.000 1.252 240 E HN 1.121 nan 8.360 nan 0.000 0.449 241 A N 2.690 125.657 122.820 0.245 0.000 2.593 241 A HA 0.728 5.048 4.320 -0.000 0.000 0.290 241 A C -2.006 175.817 177.584 0.399 0.000 1.126 241 A CA -0.726 51.502 52.037 0.317 0.000 0.695 241 A CB 1.447 20.604 19.000 0.261 0.000 1.290 241 A HN 0.580 nan 8.150 nan 0.000 0.414 242 W N -0.261 121.209 121.300 0.283 0.000 3.083 242 W HA 0.549 5.209 4.660 -0.000 0.000 0.333 242 W C 0.272 176.717 176.519 -0.123 0.000 1.217 242 W CA -0.159 57.350 57.345 0.272 0.000 1.170 242 W CB 1.725 31.283 29.460 0.163 0.000 1.437 242 W HN 1.211 nan 8.180 nan 0.000 0.557 243 G N 3.231 112.204 108.800 0.289 0.000 2.335 243 G HA2 0.291 4.251 3.960 -0.000 0.000 0.268 243 G HA3 0.291 4.251 3.960 -0.000 0.000 0.268 243 G C -0.106 174.458 174.900 -0.561 0.000 1.228 243 G CA -0.273 44.591 45.100 -0.393 0.000 0.968 243 G HN 0.268 nan 8.290 nan 0.000 0.459 244 R N 1.774 121.588 120.500 -1.144 0.000 2.500 244 R HA 0.520 4.860 4.340 -0.000 0.000 0.277 244 R C 0.841 177.018 176.300 -0.204 0.000 1.026 244 R CA -0.404 55.403 56.100 -0.490 0.000 1.058 244 R CB 1.280 31.411 30.300 -0.281 0.000 1.078 244 R HN 0.623 nan 8.270 nan 0.000 0.509 245 A N 0.977 123.754 122.820 -0.071 0.000 2.307 245 A HA -0.026 4.294 4.320 -0.000 0.000 0.271 245 A C -0.058 177.474 177.584 -0.086 0.000 1.188 245 A CA 0.202 52.212 52.037 -0.046 0.000 0.810 245 A CB 0.138 19.101 19.000 -0.062 0.000 1.123 245 A HN 0.702 nan 8.150 nan 0.000 0.509 246 D N -1.469 118.757 120.400 -0.290 0.000 2.412 246 D HA 0.522 5.162 4.640 -0.000 0.000 0.276 246 D C -0.934 175.248 176.300 -0.197 0.000 1.196 246 D CA -0.035 53.680 54.000 -0.474 0.000 0.905 246 D CB 0.137 40.393 40.800 -0.907 0.000 1.081 246 D HN 0.601 nan 8.370 nan 0.000 0.502 247 C N 0.000 119.244 119.300 -0.093 0.000 2.653 247 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 247 C CA 0.000 58.989 59.018 -0.048 0.000 1.963 247 C CB 0.000 27.709 27.740 -0.052 0.000 2.134 247 C HN 0.000 nan 8.230 nan 0.000 0.568