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 2aab_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLVESGGG LVQPGGSRKL ScAASGFTFS SFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISDSSNIYYA DTVKGRFTIS RDNPKNTLFL QLRSEDTAMY YcARSNYVGF DATA SEQUENCE DVWGAGTTVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.351 176.300 0.086 0.000 2.045 1 D CA 0.000 54.034 54.000 0.057 0.000 0.868 1 D CB 0.000 40.830 40.800 0.050 0.000 0.688 2 V N 2.235 122.192 119.914 0.072 0.000 2.479 2 V HA 0.381 4.503 4.120 0.002 0.000 0.281 2 V C 0.511 176.638 176.094 0.055 0.000 1.031 2 V CA 0.463 62.816 62.300 0.089 0.000 1.038 2 V CB 0.644 32.411 31.823 -0.093 0.000 0.981 2 V HN 0.461 nan 8.190 nan 0.000 0.478 3 Q N 5.031 124.925 119.800 0.157 0.000 2.590 3 Q HA 0.837 5.179 4.340 0.002 0.000 0.295 3 Q C -1.976 174.128 176.000 0.173 0.000 0.973 3 Q CA -1.125 54.747 55.803 0.114 0.000 0.768 3 Q CB 2.399 31.191 28.738 0.089 0.000 1.479 3 Q HN 0.503 nan 8.270 nan 0.000 0.419 4 L N 1.007 122.297 121.223 0.111 0.000 2.436 4 L HA 0.659 5.001 4.340 0.002 0.000 0.268 4 L C -1.290 175.625 176.870 0.075 0.000 0.974 4 L CA -1.073 53.825 54.840 0.096 0.000 0.826 4 L CB 2.656 44.754 42.059 0.065 0.000 1.291 4 L HN 0.536 nan 8.230 nan 0.000 0.406 5 V N 2.888 122.831 119.914 0.049 0.000 2.327 5 V HA 0.203 4.324 4.120 0.002 0.000 0.272 5 V C -0.065 176.060 176.094 0.051 0.000 1.019 5 V CA -0.728 61.605 62.300 0.054 0.000 0.814 5 V CB 1.159 33.004 31.823 0.037 0.000 1.040 5 V HN 0.735 nan 8.190 nan 0.000 0.440 6 E N 3.288 123.544 120.200 0.093 0.000 2.373 6 E HA 0.586 4.937 4.350 0.002 0.000 0.263 6 E C -0.147 176.520 176.600 0.112 0.000 1.073 6 E CA -0.204 56.282 56.400 0.144 0.000 0.894 6 E CB 1.890 31.771 29.700 0.301 0.000 1.008 6 E HN 0.594 nan 8.360 nan 0.000 0.420 7 S N -0.764 114.995 115.700 0.097 0.000 2.656 7 S HA 0.710 5.181 4.470 0.002 0.000 0.273 7 S C 0.530 175.148 174.600 0.031 0.000 1.168 7 S CA -0.347 57.883 58.200 0.050 0.000 0.817 7 S CB 1.419 64.635 63.200 0.027 0.000 1.146 7 S HN 1.169 nan 8.310 nan 0.000 0.475 8 G N -0.646 108.155 108.800 0.000 0.000 2.184 8 G HA2 0.091 4.053 3.960 0.002 0.000 0.206 8 G HA3 0.091 4.053 3.960 0.002 0.000 0.206 8 G C 0.574 175.433 174.900 -0.068 0.000 0.995 8 G CA 0.011 45.093 45.100 -0.031 0.000 0.651 8 G HN 1.471 nan 8.290 nan 0.000 0.511 9 G N -0.393 108.375 108.800 -0.053 0.000 2.572 9 G HA2 0.785 4.746 3.960 0.002 0.000 0.261 9 G HA3 0.785 4.746 3.960 0.002 0.000 0.261 9 G C 0.594 175.464 174.900 -0.051 0.000 1.197 9 G CA 0.850 45.908 45.100 -0.068 0.000 0.870 9 G HN 1.654 nan 8.290 nan 0.000 0.548 10 G N -1.181 107.591 108.800 -0.048 0.000 2.367 10 G HA2 0.332 4.293 3.960 0.002 0.000 0.272 10 G HA3 0.332 4.293 3.960 0.002 0.000 0.272 10 G C -1.238 173.655 174.900 -0.011 0.000 1.271 10 G CA -1.010 44.072 45.100 -0.031 0.000 0.893 10 G HN 0.704 nan 8.290 nan 0.000 0.485 11 L N 0.484 121.711 121.223 0.006 0.000 2.312 11 L HA 0.732 5.074 4.340 0.002 0.000 0.281 11 L C -0.331 176.565 176.870 0.043 0.000 1.070 11 L CA -0.897 53.976 54.840 0.055 0.000 0.805 11 L CB 1.398 43.514 42.059 0.095 0.000 1.174 11 L HN 0.328 nan 8.230 nan 0.000 0.434 12 V N 2.248 122.198 119.914 0.060 0.000 2.808 12 V HA 0.267 4.389 4.120 0.002 0.000 0.308 12 V C -0.389 175.731 176.094 0.044 0.000 1.099 12 V CA -0.935 61.382 62.300 0.028 0.000 0.920 12 V CB 2.248 34.062 31.823 -0.015 0.000 1.014 12 V HN 0.665 nan 8.190 nan 0.000 0.425 13 Q N 3.011 122.825 119.800 0.025 0.000 2.340 13 Q HA 0.316 4.657 4.340 0.002 0.000 0.249 13 Q C -2.467 173.538 176.000 0.009 0.000 0.957 13 Q CA -1.772 54.041 55.803 0.016 0.000 0.882 13 Q CB 0.997 29.738 28.738 0.005 0.000 1.235 13 Q HN 0.399 nan 8.270 nan 0.000 0.439 14 P HA -0.026 nan 4.420 nan 0.000 0.263 14 P C 0.513 177.815 177.300 0.004 0.000 1.195 14 P CA 1.122 64.227 63.100 0.009 0.000 0.762 14 P CB 0.260 31.961 31.700 0.002 0.000 0.799 15 G N 2.133 110.937 108.800 0.007 0.000 2.213 15 G HA2 -0.150 3.811 3.960 0.002 0.000 0.226 15 G HA3 -0.150 3.811 3.960 0.002 0.000 0.226 15 G C 0.649 175.544 174.900 -0.010 0.000 0.992 15 G CA -0.210 44.891 45.100 0.002 0.000 0.632 15 G HN 0.851 nan 8.290 nan 0.000 0.511 16 G N -0.271 108.520 108.800 -0.015 0.000 2.588 16 G HA2 0.602 4.563 3.960 0.002 0.000 0.278 16 G HA3 0.602 4.563 3.960 0.002 0.000 0.278 16 G C 0.039 174.905 174.900 -0.057 0.000 1.307 16 G CA 0.799 45.881 45.100 -0.031 0.000 1.016 16 G HN 1.035 nan 8.290 nan 0.000 0.503 17 S N -1.528 114.126 115.700 -0.077 0.000 2.599 17 S HA 0.807 5.278 4.470 0.002 0.000 0.287 17 S C -0.413 174.102 174.600 -0.142 0.000 1.105 17 S CA -0.674 57.453 58.200 -0.122 0.000 0.899 17 S CB 2.392 65.528 63.200 -0.108 0.000 1.100 17 S HN 0.699 nan 8.310 nan 0.000 0.482 18 R N 0.817 121.193 120.500 -0.207 0.000 2.604 18 R HA 0.339 4.681 4.340 0.002 0.000 0.261 18 R C -1.918 174.231 176.300 -0.252 0.000 1.080 18 R CA -0.546 55.432 56.100 -0.203 0.000 0.917 18 R CB 1.463 31.638 30.300 -0.209 0.000 1.252 18 R HN 0.623 nan 8.270 nan 0.000 0.456 19 K N 4.630 124.924 120.400 -0.176 0.000 2.159 19 K HA 0.471 4.792 4.320 0.002 0.000 0.266 19 K C -1.107 175.413 176.600 -0.133 0.000 0.975 19 K CA -0.506 55.695 56.287 -0.143 0.000 0.865 19 K CB 0.964 33.435 32.500 -0.048 0.000 1.087 19 K HN 0.442 nan 8.250 nan 0.000 0.446 20 L N 3.106 124.222 121.223 -0.178 0.000 2.322 20 L HA 0.387 4.729 4.340 0.002 0.000 0.281 20 L C -0.279 176.609 176.870 0.029 0.000 1.014 20 L CA -0.823 53.909 54.840 -0.180 0.000 0.815 20 L CB 1.935 43.671 42.059 -0.539 0.000 1.247 20 L HN 0.728 nan 8.230 nan 0.000 0.421 21 S N 1.197 116.939 115.700 0.069 0.000 2.503 21 S HA 0.553 5.024 4.470 0.002 0.000 0.301 21 S C -0.800 173.819 174.600 0.030 0.000 1.087 21 S CA -0.768 57.381 58.200 -0.085 0.000 1.042 21 S CB 1.855 64.992 63.200 -0.106 0.000 1.043 21 S HN 0.688 nan 8.310 nan 0.000 0.489 22 c N 3.410 121.944 118.600 -0.111 0.000 2.322 22 c HA 0.825 5.396 4.570 0.002 0.000 0.324 22 c C 0.307 174.275 174.090 -0.204 0.000 1.249 22 c CA -0.222 56.056 56.329 -0.084 0.000 1.453 22 c CB -0.499 41.894 42.510 -0.195 0.000 2.145 22 c HN 1.133 nan 8.230 nan 0.000 0.466 23 A N 5.308 128.048 122.820 -0.133 0.000 2.294 23 A HA 0.732 5.054 4.320 0.002 0.000 0.316 23 A C 0.444 177.962 177.584 -0.110 0.000 1.359 23 A CA 0.125 52.068 52.037 -0.157 0.000 0.956 23 A CB 0.257 19.197 19.000 -0.100 0.000 1.155 23 A HN 1.561 nan 8.150 nan 0.000 0.544 24 A N 2.253 124.958 122.820 -0.192 0.000 2.246 24 A HA 0.824 5.146 4.320 0.002 0.000 0.291 24 A C 0.523 178.037 177.584 -0.115 0.000 1.103 24 A CA 0.171 52.162 52.037 -0.077 0.000 0.844 24 A CB 0.343 19.234 19.000 -0.182 0.000 1.136 24 A HN 2.184 nan 8.150 nan 0.000 0.500 25 S N -1.552 114.137 115.700 -0.017 0.000 2.508 25 S HA 0.493 4.964 4.470 0.002 0.000 0.182 25 S C -0.222 174.450 174.600 0.120 0.000 0.683 25 S CA 0.218 58.406 58.200 -0.020 0.000 0.912 25 S CB -0.113 63.089 63.200 0.003 0.000 1.441 25 S HN 2.641 nan 8.310 nan 0.000 0.414 26 G N 1.426 110.286 108.800 0.100 0.000 2.542 26 G HA2 0.403 4.364 3.960 0.002 0.000 0.223 26 G HA3 0.403 4.364 3.960 0.002 0.000 0.223 26 G C -0.523 174.688 174.900 0.518 0.000 1.041 26 G CA 0.197 45.464 45.100 0.279 0.000 0.928 26 G HN 2.039 nan 8.290 nan 0.000 0.558 27 F N -3.037 116.996 119.950 0.138 0.000 2.804 27 F HA 0.587 5.115 4.527 0.002 0.000 0.320 27 F C -0.184 175.755 175.800 0.231 0.000 1.135 27 F CA -0.854 57.276 58.000 0.217 0.000 0.947 27 F CB 0.683 39.873 39.000 0.316 0.000 1.260 27 F HN 0.185 nan 8.300 nan 0.000 0.447 28 T N 3.035 117.722 114.554 0.221 0.000 4.216 28 T HA -0.005 4.346 4.350 0.002 0.000 0.221 28 T C 1.008 175.711 174.700 0.006 0.000 0.939 28 T CA 0.466 62.575 62.100 0.016 0.000 1.218 28 T CB -1.256 67.559 68.868 -0.089 0.000 1.266 28 T HN 0.610 nan 8.240 nan 0.000 0.917 29 F N 3.399 123.211 119.950 -0.230 0.000 2.214 29 F HA -0.161 4.367 4.527 0.002 0.000 0.302 29 F C 2.095 177.874 175.800 -0.035 0.000 1.063 29 F CA 1.729 59.634 58.000 -0.158 0.000 1.319 29 F CB -0.228 38.580 39.000 -0.319 0.000 1.046 29 F HN 0.513 nan 8.300 nan 0.000 0.505 30 S N -1.158 114.468 115.700 -0.123 0.000 2.562 30 S HA -0.031 4.440 4.470 0.002 0.000 0.221 30 S C 1.845 176.296 174.600 -0.249 0.000 0.975 30 S CA 0.810 58.898 58.200 -0.185 0.000 0.918 30 S CB -0.060 63.110 63.200 -0.049 0.000 0.772 30 S HN 0.391 nan 8.310 nan 0.000 0.531 31 S N 0.559 116.049 115.700 -0.351 0.000 2.497 31 S HA 0.334 4.805 4.470 0.002 0.000 0.221 31 S C 0.045 174.350 174.600 -0.492 0.000 1.037 31 S CA -0.068 57.856 58.200 -0.460 0.000 0.920 31 S CB 0.072 62.875 63.200 -0.661 0.000 0.800 31 S HN 0.379 nan 8.310 nan 0.000 0.505 32 F N 2.367 122.234 119.950 -0.140 0.000 2.404 32 F HA 0.604 5.133 4.527 0.002 0.000 0.345 32 F C 1.158 176.827 175.800 -0.218 0.000 1.110 32 F CA -1.478 56.421 58.000 -0.168 0.000 1.130 32 F CB 0.157 39.123 39.000 -0.056 0.000 1.129 32 F HN 0.035 nan 8.300 nan 0.000 0.500 33 G N 3.324 112.150 108.800 0.044 0.000 2.569 33 G HA2 0.471 4.432 3.960 0.002 0.000 0.249 33 G HA3 0.471 4.432 3.960 0.002 0.000 0.249 33 G C -0.445 174.457 174.900 0.003 0.000 1.216 33 G CA -0.631 44.488 45.100 0.032 0.000 0.845 33 G HN 0.379 nan 8.290 nan 0.000 0.568 34 M N 0.422 119.942 119.600 -0.133 0.000 2.644 34 M HA 0.469 4.950 4.480 0.002 0.000 0.304 34 M C -0.602 175.621 176.300 -0.128 0.000 1.215 34 M CA -0.766 54.479 55.300 -0.091 0.000 0.871 34 M CB 2.151 34.694 32.600 -0.095 0.000 1.740 34 M HN 0.553 nan 8.290 nan 0.000 0.464 35 H N -0.770 118.362 119.070 0.103 0.000 2.894 35 H HA 0.454 5.012 4.556 0.002 0.000 0.368 35 H C -1.584 173.706 175.328 -0.064 0.000 1.181 35 H CA -0.323 55.869 56.048 0.240 0.000 1.146 35 H CB 1.995 32.086 29.762 0.548 0.000 1.839 35 H HN 0.691 nan 8.280 nan 0.000 0.557 36 W N 1.181 122.649 121.300 0.280 0.000 2.600 36 W HA 0.500 5.162 4.660 0.002 0.000 0.325 36 W C -0.934 175.652 176.519 0.113 0.000 1.034 36 W CA -0.508 56.947 57.345 0.183 0.000 1.226 36 W CB 1.797 31.379 29.460 0.203 0.000 1.379 36 W HN 0.128 nan 8.180 nan 0.000 0.466 37 V N 4.560 124.707 119.914 0.389 0.000 2.709 37 V HA 0.578 4.700 4.120 0.002 0.000 0.308 37 V C -0.222 176.039 176.094 0.277 0.000 1.062 37 V CA -1.210 61.252 62.300 0.269 0.000 0.901 37 V CB 1.830 33.760 31.823 0.179 0.000 1.003 37 V HN 0.597 nan 8.190 nan 0.000 0.425 38 R N 3.220 123.753 120.500 0.056 0.000 2.873 38 R HA 0.850 5.192 4.340 0.002 0.000 0.264 38 R C -0.971 175.306 176.300 -0.038 0.000 1.026 38 R CA -0.912 55.050 56.100 -0.231 0.000 1.002 38 R CB 2.238 32.032 30.300 -0.842 0.000 1.174 38 R HN 0.651 nan 8.270 nan 0.000 0.488 39 Q N 1.538 121.294 119.800 -0.073 0.000 2.309 39 Q HA 0.435 4.776 4.340 0.002 0.000 0.254 39 Q C -1.574 174.424 176.000 -0.003 0.000 0.938 39 Q CA -0.549 55.273 55.803 0.033 0.000 0.789 39 Q CB 2.170 31.010 28.738 0.170 0.000 1.313 39 Q HN 0.862 nan 8.270 nan 0.000 0.438 40 A N 4.852 127.678 122.820 0.010 0.000 2.407 40 A HA 0.549 4.870 4.320 0.002 0.000 0.248 40 A C -2.342 175.272 177.584 0.050 0.000 1.082 40 A CA -1.142 50.914 52.037 0.033 0.000 0.785 40 A CB -0.103 18.922 19.000 0.042 0.000 1.020 40 A HN 0.588 nan 8.150 nan 0.000 0.489 41 P HA 0.079 nan 4.420 nan 0.000 0.263 41 P C 0.064 177.402 177.300 0.063 0.000 1.175 41 P CA 0.809 63.952 63.100 0.071 0.000 0.761 41 P CB 0.170 31.927 31.700 0.096 0.000 0.794 42 E N -1.376 118.858 120.200 0.057 0.000 3.760 42 E HA -0.274 4.077 4.350 0.002 0.000 0.317 42 E C 0.394 177.019 176.600 0.041 0.000 0.730 42 E CA 1.211 57.640 56.400 0.049 0.000 1.106 42 E CB -0.812 28.920 29.700 0.053 0.000 1.574 42 E HN 0.473 nan 8.360 nan 0.000 0.451 43 K N 0.486 120.912 120.400 0.043 0.000 2.362 43 K HA 0.496 4.818 4.320 0.002 0.000 0.245 43 K C 0.838 177.460 176.600 0.036 0.000 1.040 43 K CA 0.381 56.692 56.287 0.039 0.000 0.961 43 K CB 0.496 33.020 32.500 0.040 0.000 1.252 43 K HN 0.094 nan 8.250 nan 0.000 0.503 44 G N -0.137 108.685 108.800 0.036 0.000 2.583 44 G HA2 0.498 4.459 3.960 0.002 0.000 0.280 44 G HA3 0.498 4.459 3.960 0.002 0.000 0.280 44 G C -0.621 174.309 174.900 0.050 0.000 1.376 44 G CA -0.729 44.392 45.100 0.034 0.000 1.043 44 G HN 0.292 nan 8.290 nan 0.000 0.538 45 L N 0.059 121.315 121.223 0.054 0.000 2.312 45 L HA 0.461 4.802 4.340 0.002 0.000 0.281 45 L C 0.120 177.063 176.870 0.121 0.000 1.070 45 L CA -0.300 54.594 54.840 0.089 0.000 0.805 45 L CB 1.615 43.714 42.059 0.067 0.000 1.174 45 L HN 0.553 nan 8.230 nan 0.000 0.434 46 E N 2.880 123.162 120.200 0.137 0.000 2.216 46 E HA 0.117 4.469 4.350 0.002 0.000 0.260 46 E C -1.400 175.338 176.600 0.230 0.000 0.880 46 E CA -0.831 55.669 56.400 0.167 0.000 0.765 46 E CB 1.159 30.919 29.700 0.099 0.000 1.174 46 E HN 0.498 nan 8.360 nan 0.000 0.417 47 W N 5.780 127.158 121.300 0.129 0.000 2.223 47 W HA 0.116 4.777 4.660 0.002 0.000 0.334 47 W C -0.336 176.313 176.519 0.218 0.000 1.334 47 W CA 0.080 57.534 57.345 0.181 0.000 1.246 47 W CB 0.876 30.473 29.460 0.229 0.000 1.184 47 W HN 0.386 nan 8.180 nan 0.000 0.563 48 V N 4.624 124.262 119.914 -0.459 0.000 2.743 48 V HA 0.490 4.611 4.120 0.002 0.000 0.237 48 V C 0.780 176.408 176.094 -0.776 0.000 1.113 48 V CA 0.898 62.954 62.300 -0.407 0.000 1.141 48 V CB -0.666 31.189 31.823 0.053 0.000 0.873 48 V HN 0.781 nan 8.190 nan 0.000 0.486 49 A N -0.964 121.404 122.820 -0.754 0.000 2.597 49 A HA 0.698 5.020 4.320 0.002 0.000 0.292 49 A C -2.204 175.535 177.584 0.258 0.000 1.057 49 A CA -0.362 51.439 52.037 -0.392 0.000 0.674 49 A CB 1.221 20.227 19.000 0.010 0.000 1.278 49 A HN 0.306 nan 8.150 nan 0.000 0.416 50 Y N 1.134 121.635 120.300 0.335 0.000 2.462 50 Y HA 0.826 5.378 4.550 0.002 0.000 0.346 50 Y C -0.593 175.315 175.900 0.013 0.000 0.976 50 Y CA -0.750 57.507 58.100 0.263 0.000 1.044 50 Y CB 1.362 40.142 38.460 0.533 0.000 1.230 50 Y HN 0.971 nan 8.280 nan 0.000 0.455 51 I N 1.887 121.884 120.570 -0.955 0.000 3.850 51 I HA 0.353 4.524 4.170 0.002 0.000 0.272 51 I C 0.201 175.701 176.117 -1.030 0.000 1.109 51 I CA -0.345 60.442 61.300 -0.855 0.000 1.282 51 I CB 1.987 39.795 38.000 -0.320 0.000 1.337 51 I HN 0.729 nan 8.210 nan 0.000 0.438 52 S N -1.332 114.277 115.700 -0.152 0.000 2.539 52 S HA 0.160 4.631 4.470 0.002 0.000 0.221 52 S C 0.339 174.843 174.600 -0.160 0.000 0.987 52 S CA 0.280 58.354 58.200 -0.209 0.000 0.929 52 S CB 0.053 63.141 63.200 -0.187 0.000 0.832 52 S HN 0.663 nan 8.310 nan 0.000 0.492 53 D N 0.966 121.300 120.400 -0.110 0.000 2.535 53 D HA 0.299 4.941 4.640 0.002 0.000 0.229 53 D C 0.148 176.406 176.300 -0.070 0.000 1.238 53 D CA 0.131 54.088 54.000 -0.071 0.000 0.824 53 D CB -0.130 40.646 40.800 -0.041 0.000 1.045 53 D HN 0.080 nan 8.370 nan 0.000 0.500 54 S N -1.115 114.523 115.700 -0.103 0.000 3.270 54 S HA -0.268 4.203 4.470 0.002 0.000 0.330 54 S C 1.583 176.124 174.600 -0.098 0.000 1.222 54 S CA 0.956 59.096 58.200 -0.099 0.000 0.971 54 S CB -1.633 61.541 63.200 -0.044 0.000 1.007 54 S HN 0.424 nan 8.310 nan 0.000 0.614 55 S N 1.336 116.980 115.700 -0.094 0.000 2.338 55 S HA -0.003 4.468 4.470 0.002 0.000 0.218 55 S C 0.844 175.379 174.600 -0.109 0.000 1.032 55 S CA 0.666 58.825 58.200 -0.068 0.000 0.999 55 S CB -0.051 63.133 63.200 -0.027 0.000 0.905 55 S HN 0.654 nan 8.310 nan 0.000 0.439 56 N N 1.222 119.822 118.700 -0.166 0.000 2.361 56 N HA 0.591 5.332 4.740 0.002 0.000 0.302 56 N C -0.892 174.309 175.510 -0.514 0.000 1.074 56 N CA -0.429 52.431 53.050 -0.315 0.000 0.850 56 N CB 2.020 40.374 38.487 -0.222 0.000 1.228 56 N HN 0.370 nan 8.380 nan 0.000 0.491 57 I N -1.207 118.982 120.570 -0.635 0.000 2.548 57 I HA 0.500 4.671 4.170 0.002 0.000 0.287 57 I C -1.682 174.070 176.117 -0.609 0.000 1.103 57 I CA -0.828 60.126 61.300 -0.575 0.000 1.049 57 I CB 1.259 39.018 38.000 -0.402 0.000 1.232 57 I HN 0.226 nan 8.210 nan 0.000 0.429 58 Y N 4.871 125.159 120.300 -0.020 0.000 2.429 58 Y HA 0.687 5.238 4.550 0.002 0.000 0.342 58 Y C -0.899 174.977 175.900 -0.040 0.000 1.004 58 Y CA -0.844 57.352 58.100 0.160 0.000 1.075 58 Y CB 1.807 40.591 38.460 0.539 0.000 1.214 58 Y HN 0.438 nan 8.280 nan 0.000 0.455 59 Y N 0.430 120.952 120.300 0.371 0.000 2.524 59 Y HA 0.717 5.268 4.550 0.002 0.000 0.344 59 Y C 0.073 176.014 175.900 0.068 0.000 1.012 59 Y CA -1.718 56.417 58.100 0.058 0.000 1.068 59 Y CB 1.641 40.134 38.460 0.055 0.000 1.249 59 Y HN 0.702 nan 8.280 nan 0.000 0.468 60 A N 1.387 124.217 122.820 0.016 0.000 2.401 60 A HA 0.197 4.518 4.320 0.002 0.000 0.259 60 A C 0.700 178.352 177.584 0.113 0.000 1.103 60 A CA -0.405 51.718 52.037 0.142 0.000 0.789 60 A CB 0.083 19.104 19.000 0.034 0.000 1.035 60 A HN 0.891 nan 8.150 nan 0.000 0.491 61 D N 1.493 121.980 120.400 0.145 0.000 2.203 61 D HA -0.177 4.464 4.640 0.002 0.000 0.199 61 D C 2.161 178.462 176.300 0.002 0.000 0.997 61 D CA 2.345 56.394 54.000 0.083 0.000 0.863 61 D CB -0.346 40.507 40.800 0.088 0.000 0.928 61 D HN 0.780 nan 8.370 nan 0.000 0.458 62 T N -1.924 112.620 114.554 -0.018 0.000 2.946 62 T HA -0.131 4.220 4.350 0.002 0.000 0.271 62 T C 1.693 176.267 174.700 -0.210 0.000 1.104 62 T CA 1.396 63.448 62.100 -0.080 0.000 1.114 62 T CB -0.244 68.587 68.868 -0.061 0.000 0.867 62 T HN 0.195 nan 8.240 nan 0.000 0.513 63 V N -3.955 115.784 119.914 -0.291 0.000 3.382 63 V HA 0.527 4.648 4.120 0.002 0.000 0.296 63 V C 1.768 177.638 176.094 -0.375 0.000 1.529 63 V CA -0.248 61.714 62.300 -0.563 0.000 1.048 63 V CB 0.273 31.395 31.823 -1.169 0.000 0.878 63 V HN 0.102 nan 8.190 nan 0.000 0.442 64 K N 3.300 123.577 120.400 -0.205 0.000 2.005 64 K HA -0.155 4.166 4.320 0.002 0.000 0.229 64 K C 1.615 178.069 176.600 -0.245 0.000 1.050 64 K CA 2.622 58.804 56.287 -0.175 0.000 0.994 64 K CB -1.260 31.229 32.500 -0.018 0.000 0.736 64 K HN 0.667 nan 8.250 nan 0.000 0.448 65 G N -0.629 108.095 108.800 -0.126 0.000 3.530 65 G HA2 0.112 4.073 3.960 0.002 0.000 0.269 65 G HA3 0.112 4.073 3.960 0.002 0.000 0.269 65 G C 0.430 175.296 174.900 -0.057 0.000 1.314 65 G CA -0.172 44.875 45.100 -0.089 0.000 1.441 65 G HN 0.346 nan 8.290 nan 0.000 0.595 66 R N -1.435 119.037 120.500 -0.046 0.000 2.773 66 R HA 0.172 4.513 4.340 0.002 0.000 0.196 66 R C -0.644 175.820 176.300 0.272 0.000 0.938 66 R CA -0.186 55.982 56.100 0.114 0.000 1.265 66 R CB 0.598 31.014 30.300 0.194 0.000 1.668 66 R HN 0.219 nan 8.270 nan 0.000 0.583 67 F N 2.178 121.977 119.950 -0.252 0.000 2.443 67 F HA 0.404 4.932 4.527 0.002 0.000 0.335 67 F C 0.530 176.129 175.800 -0.334 0.000 1.104 67 F CA -1.264 56.594 58.000 -0.235 0.000 1.013 67 F CB 1.859 40.760 39.000 -0.165 0.000 1.136 67 F HN -0.175 nan 8.300 nan 0.000 0.470 68 T N 2.242 116.825 114.554 0.049 0.000 2.841 68 T HA 0.684 5.035 4.350 0.002 0.000 0.285 68 T C -0.646 174.225 174.700 0.285 0.000 0.991 68 T CA -0.644 61.558 62.100 0.170 0.000 0.966 68 T CB 1.387 70.306 68.868 0.085 0.000 0.962 68 T HN 0.602 nan 8.240 nan 0.000 0.438 69 I N 3.210 124.061 120.570 0.470 0.000 2.488 69 I HA 0.706 4.877 4.170 0.002 0.000 0.299 69 I C -0.280 175.989 176.117 0.252 0.000 0.984 69 I CA -0.153 61.355 61.300 0.347 0.000 1.250 69 I CB 1.412 39.600 38.000 0.314 0.000 1.389 69 I HN 1.085 nan 8.210 nan 0.000 0.488 70 S N 4.703 120.585 115.700 0.302 0.000 2.570 70 S HA 0.928 5.399 4.470 0.002 0.000 0.270 70 S C -0.722 174.105 174.600 0.379 0.000 1.149 70 S CA -0.868 57.483 58.200 0.251 0.000 0.837 70 S CB 1.790 65.090 63.200 0.167 0.000 1.124 70 S HN 0.999 nan 8.310 nan 0.000 0.465 71 R N 0.128 120.808 120.500 0.300 0.000 2.621 71 R HA 0.791 5.132 4.340 0.002 0.000 0.284 71 R C -1.666 174.848 176.300 0.356 0.000 0.998 71 R CA -0.617 55.716 56.100 0.389 0.000 0.895 71 R CB 1.016 31.477 30.300 0.268 0.000 1.195 71 R HN 0.888 nan 8.270 nan 0.000 0.450 72 D N 0.501 121.165 120.400 0.439 0.000 2.458 72 D HA 0.222 4.863 4.640 0.002 0.000 0.258 72 D C 0.333 176.799 176.300 0.277 0.000 1.134 72 D CA -0.224 53.955 54.000 0.298 0.000 0.915 72 D CB 0.439 41.425 40.800 0.309 0.000 1.028 72 D HN 0.683 nan 8.370 nan 0.000 0.508 73 N N 2.914 121.811 118.700 0.328 0.000 2.091 73 N HA -0.151 4.590 4.740 0.002 0.000 0.193 73 N C -1.001 174.616 175.510 0.178 0.000 1.021 73 N CA 1.021 54.292 53.050 0.367 0.000 0.862 73 N CB -0.308 38.296 38.487 0.195 0.000 1.018 73 N HN 0.470 nan 8.380 nan 0.000 0.429 74 P HA -0.156 nan 4.420 nan 0.000 0.212 74 P C 0.389 177.677 177.300 -0.019 0.000 1.180 74 P CA 1.661 64.780 63.100 0.032 0.000 0.906 74 P CB -0.013 31.705 31.700 0.030 0.000 0.782 75 K N -0.535 119.851 120.400 -0.022 0.000 2.555 75 K HA 0.030 4.351 4.320 0.002 0.000 0.193 75 K C 0.108 176.592 176.600 -0.194 0.000 1.032 75 K CA -0.054 56.195 56.287 -0.064 0.000 1.004 75 K CB -0.655 31.843 32.500 -0.004 0.000 0.804 75 K HN 0.077 nan 8.250 nan 0.000 0.496 76 N N 2.261 120.775 118.700 -0.309 0.000 2.642 76 N HA -0.131 4.610 4.740 0.002 0.000 0.269 76 N C -1.001 173.900 175.510 -1.016 0.000 1.073 76 N CA 1.637 54.178 53.050 -0.849 0.000 0.748 76 N CB -1.100 37.014 38.487 -0.622 0.000 0.894 76 N HN 0.474 nan 8.380 nan 0.000 0.548 77 T N -2.513 111.544 114.554 -0.829 0.000 2.923 77 T HA 0.629 4.980 4.350 0.002 0.000 0.311 77 T C -0.541 173.939 174.700 -0.366 0.000 1.183 77 T CA -1.045 60.692 62.100 -0.604 0.000 1.020 77 T CB 2.535 71.099 68.868 -0.506 0.000 1.165 77 T HN 0.143 nan 8.240 nan 0.000 0.482 78 L N 2.195 123.223 121.223 -0.323 0.000 2.334 78 L HA 0.885 5.226 4.340 0.002 0.000 0.276 78 L C -1.820 175.005 176.870 -0.075 0.000 1.014 78 L CA -0.826 54.025 54.840 0.018 0.000 0.815 78 L CB 0.862 42.958 42.059 0.062 0.000 1.268 78 L HN 0.772 nan 8.230 nan 0.000 0.428 79 F N 4.882 125.094 119.950 0.437 0.000 2.577 79 F HA 0.702 5.230 4.527 0.002 0.000 0.318 79 F C -0.767 175.198 175.800 0.275 0.000 1.065 79 F CA -0.828 57.380 58.000 0.347 0.000 0.929 79 F CB 1.863 40.949 39.000 0.143 0.000 1.237 79 F HN 0.305 nan 8.300 nan 0.000 0.468 80 L N 2.628 123.882 121.223 0.051 0.000 2.441 80 L HA 0.485 4.827 4.340 0.002 0.000 0.270 80 L C -1.072 175.626 176.870 -0.288 0.000 0.973 80 L CA -0.389 54.264 54.840 -0.312 0.000 0.842 80 L CB 1.369 42.763 42.059 -1.109 0.000 1.239 80 L HN 0.488 nan 8.230 nan 0.000 0.406 81 Q N 4.242 123.926 119.800 -0.193 0.000 2.222 81 Q HA 0.777 5.119 4.340 0.002 0.000 0.252 81 Q C -1.494 174.252 176.000 -0.424 0.000 0.926 81 Q CA -0.441 55.221 55.803 -0.235 0.000 0.899 81 Q CB 2.258 30.925 28.738 -0.120 0.000 1.250 81 Q HN 0.786 nan 8.270 nan 0.000 0.441 82 L N 1.384 122.638 121.223 0.051 0.000 2.731 82 L HA 0.464 4.806 4.340 0.002 0.000 0.256 82 L C -0.782 176.134 176.870 0.076 0.000 0.947 82 L CA -0.512 54.381 54.840 0.088 0.000 0.914 82 L CB 2.183 44.256 42.059 0.024 0.000 1.470 82 L HN 0.479 nan 8.230 nan 0.000 0.421 83 R N -0.091 120.468 120.500 0.099 0.000 2.919 83 R HA 0.435 4.776 4.340 0.002 0.000 0.260 83 R C 0.646 176.991 176.300 0.075 0.000 1.067 83 R CA -0.613 55.528 56.100 0.068 0.000 1.003 83 R CB 1.897 32.231 30.300 0.056 0.000 1.192 83 R HN 0.653 nan 8.270 nan 0.000 0.488 84 S N 0.783 116.514 115.700 0.052 0.000 2.380 84 S HA -0.198 4.273 4.470 0.002 0.000 0.229 84 S C 0.982 175.626 174.600 0.073 0.000 1.043 84 S CA 2.082 60.315 58.200 0.054 0.000 1.038 84 S CB -0.039 63.177 63.200 0.027 0.000 0.872 84 S HN 0.588 nan 8.310 nan 0.000 0.456 85 E N 1.086 121.326 120.200 0.066 0.000 2.478 85 E HA 0.021 4.372 4.350 0.002 0.000 0.198 85 E C 1.199 177.862 176.600 0.104 0.000 1.046 85 E CA 0.686 57.128 56.400 0.070 0.000 0.870 85 E CB -0.222 29.507 29.700 0.047 0.000 0.818 85 E HN 0.523 nan 8.360 nan 0.000 0.527 86 D N 0.621 121.109 120.400 0.147 0.000 2.349 86 D HA -0.022 4.619 4.640 0.002 0.000 0.224 86 D C -0.127 176.346 176.300 0.288 0.000 1.029 86 D CA 0.457 54.605 54.000 0.247 0.000 0.879 86 D CB -0.004 40.990 40.800 0.324 0.000 0.906 86 D HN 0.069 nan 8.370 nan 0.000 0.528 87 T N 1.518 116.191 114.554 0.197 0.000 2.829 87 T HA 0.405 4.756 4.350 0.002 0.000 0.293 87 T C 0.260 175.066 174.700 0.175 0.000 0.970 87 T CA 0.026 62.244 62.100 0.196 0.000 1.168 87 T CB 0.868 69.829 68.868 0.155 0.000 0.911 87 T HN 0.148 nan 8.240 nan 0.000 0.535 88 A N 3.849 126.798 122.820 0.215 0.000 2.490 88 A HA 0.643 4.964 4.320 0.002 0.000 0.292 88 A C -1.125 176.511 177.584 0.087 0.000 1.047 88 A CA -1.046 51.032 52.037 0.069 0.000 0.632 88 A CB 0.874 19.801 19.000 -0.121 0.000 1.323 88 A HN 0.704 nan 8.150 nan 0.000 0.448 89 M N 0.913 120.479 119.600 -0.055 0.000 2.146 89 M HA 0.644 5.125 4.480 0.002 0.000 0.357 89 M C -1.795 174.358 176.300 -0.245 0.000 1.261 89 M CA 0.228 55.464 55.300 -0.107 0.000 1.106 89 M CB -0.122 32.348 32.600 -0.217 0.000 1.612 89 M HN 0.460 nan 8.290 nan 0.000 0.470 90 Y N 4.817 125.028 120.300 -0.148 0.000 2.335 90 Y HA 0.442 4.994 4.550 0.002 0.000 0.339 90 Y C -1.131 174.805 175.900 0.060 0.000 0.987 90 Y CA -0.260 57.849 58.100 0.016 0.000 1.140 90 Y CB 0.786 39.279 38.460 0.055 0.000 1.173 90 Y HN 0.554 nan 8.280 nan 0.000 0.486 91 Y N 1.771 122.337 120.300 0.444 0.000 2.387 91 Y HA 0.427 4.978 4.550 0.002 0.000 0.330 91 Y C 0.032 176.071 175.900 0.232 0.000 1.133 91 Y CA -1.276 57.043 58.100 0.365 0.000 1.152 91 Y CB 1.359 40.065 38.460 0.410 0.000 1.215 91 Y HN 0.559 nan 8.280 nan 0.000 0.466 92 c N 3.216 121.893 118.600 0.128 0.000 2.329 92 c HA 0.937 5.508 4.570 0.002 0.000 0.329 92 c C -0.430 173.479 174.090 -0.302 0.000 1.275 92 c CA -0.344 55.729 56.329 -0.425 0.000 1.726 92 c CB -1.239 40.996 42.510 -0.459 0.000 2.291 92 c HN 0.854 nan 8.230 nan 0.000 0.514 93 A N 6.136 128.718 122.820 -0.397 0.000 2.427 93 A HA 0.710 5.031 4.320 0.002 0.000 0.298 93 A C -0.684 176.806 177.584 -0.158 0.000 1.036 93 A CA -0.600 51.154 52.037 -0.472 0.000 0.701 93 A CB 0.844 19.201 19.000 -1.071 0.000 1.250 93 A HN 0.978 nan 8.150 nan 0.000 0.412 94 R N 1.979 122.371 120.500 -0.181 0.000 2.390 94 R HA 0.497 4.838 4.340 0.002 0.000 0.291 94 R C 0.203 176.487 176.300 -0.026 0.000 1.070 94 R CA 0.083 56.121 56.100 -0.103 0.000 1.014 94 R CB 0.820 30.931 30.300 -0.315 0.000 1.007 94 R HN 0.712 nan 8.270 nan 0.000 0.466 95 S N 2.115 117.865 115.700 0.084 0.000 2.681 95 S HA 0.375 4.846 4.470 0.002 0.000 0.270 95 S C -0.705 173.799 174.600 -0.159 0.000 1.209 95 S CA -0.624 57.613 58.200 0.061 0.000 0.988 95 S CB 0.726 64.052 63.200 0.211 0.000 1.006 95 S HN 0.775 nan 8.310 nan 0.000 0.558 96 N N -0.123 118.463 118.700 -0.189 0.000 2.935 96 N HA 0.214 4.956 4.740 0.002 0.000 0.248 96 N C -2.311 173.190 175.510 -0.015 0.000 1.276 96 N CA -0.328 52.584 53.050 -0.230 0.000 0.906 96 N CB 1.001 39.370 38.487 -0.197 0.000 1.564 96 N HN 0.697 nan 8.380 nan 0.000 0.500 97 Y N 1.096 121.422 120.300 0.045 0.000 2.335 97 Y HA 0.317 4.868 4.550 0.002 0.000 0.338 97 Y C 1.116 177.023 175.900 0.012 0.000 0.977 97 Y CA -0.847 57.263 58.100 0.017 0.000 1.114 97 Y CB 2.280 40.761 38.460 0.035 0.000 1.182 97 Y HN 0.318 nan 8.280 nan 0.000 0.463 98 V N 2.715 122.722 119.914 0.154 0.000 2.672 98 V HA 0.109 4.230 4.120 0.002 0.000 0.242 98 V C 1.556 177.684 176.094 0.056 0.000 1.059 98 V CA 2.072 64.418 62.300 0.076 0.000 1.081 98 V CB 0.115 31.958 31.823 0.034 0.000 0.752 98 V HN 0.971 nan 8.190 nan 0.000 0.472 99 G N -1.068 107.750 108.800 0.031 0.000 2.833 99 G HA2 0.133 4.094 3.960 0.002 0.000 0.210 99 G HA3 0.133 4.094 3.960 0.002 0.000 0.210 99 G C 0.366 175.260 174.900 -0.010 0.000 1.139 99 G CA -0.313 44.787 45.100 0.000 0.000 0.771 99 G HN 0.466 nan 8.290 nan 0.000 0.535 100 F N 1.887 121.788 119.950 -0.081 0.000 2.538 100 F HA 0.136 4.665 4.527 0.002 0.000 0.382 100 F C 1.389 177.139 175.800 -0.083 0.000 1.069 100 F CA -0.438 57.465 58.000 -0.161 0.000 1.138 100 F CB 0.816 39.696 39.000 -0.200 0.000 1.068 100 F HN 0.007 nan 8.300 nan 0.000 0.556 101 D N 2.410 122.793 120.400 -0.029 0.000 2.146 101 D HA -0.008 4.633 4.640 0.002 0.000 0.209 101 D C 0.231 176.496 176.300 -0.059 0.000 0.973 101 D CA 1.217 55.164 54.000 -0.089 0.000 0.860 101 D CB 0.532 41.169 40.800 -0.271 0.000 1.015 101 D HN 0.145 nan 8.370 nan 0.000 0.465 102 V N 0.200 120.003 119.914 -0.184 0.000 2.823 102 V HA 0.405 4.526 4.120 0.002 0.000 0.312 102 V C -1.263 174.719 176.094 -0.186 0.000 1.072 102 V CA -0.841 61.396 62.300 -0.104 0.000 0.937 102 V CB 2.239 33.926 31.823 -0.225 0.000 1.013 102 V HN 0.071 nan 8.190 nan 0.000 0.430 103 W N 1.038 122.286 121.300 -0.086 0.000 2.785 103 W HA 0.754 5.416 4.660 0.003 0.000 0.333 103 W C 0.508 177.027 176.519 0.000 0.000 1.062 103 W CA -0.456 56.847 57.345 -0.070 0.000 1.233 103 W CB 1.744 31.096 29.460 -0.180 0.000 1.413 103 W HN 0.828 nan 8.180 nan 0.000 0.489 104 G N 0.403 109.375 108.800 0.287 0.000 2.563 104 G HA2 0.472 4.434 3.960 0.002 0.000 0.283 104 G HA3 0.472 4.434 3.960 0.002 0.000 0.283 104 G C 0.557 175.665 174.900 0.346 0.000 1.309 104 G CA -0.163 45.083 45.100 0.244 0.000 1.022 104 G HN 0.699 nan 8.290 nan 0.000 0.501 105 A N -1.312 121.657 122.820 0.248 0.000 2.169 105 A HA 0.517 4.838 4.320 0.002 0.000 0.212 105 A C 1.570 179.291 177.584 0.229 0.000 1.153 105 A CA 1.366 53.548 52.037 0.242 0.000 0.756 105 A CB -1.018 18.064 19.000 0.137 0.000 0.813 105 A HN 2.535 nan 8.150 nan 0.000 0.471 106 G N -1.058 107.861 108.800 0.199 0.000 2.785 106 G HA2 0.122 4.083 3.960 0.002 0.000 0.685 106 G HA3 0.122 4.083 3.960 0.002 0.000 0.685 106 G C -0.115 174.799 174.900 0.024 0.000 1.480 106 G CA -0.065 45.050 45.100 0.025 0.000 0.915 106 G HN 1.650 nan 8.290 nan 0.000 0.576 107 T N -1.533 113.047 114.554 0.043 0.000 2.876 107 T HA 0.743 5.094 4.350 0.002 0.000 0.289 107 T C 0.175 174.902 174.700 0.045 0.000 1.014 107 T CA 0.056 62.180 62.100 0.040 0.000 0.986 107 T CB 2.060 70.958 68.868 0.049 0.000 1.021 107 T HN 0.965 nan 8.240 nan 0.000 0.458 108 T N 1.974 116.544 114.554 0.026 0.000 2.899 108 T HA 0.548 4.900 4.350 0.002 0.000 0.295 108 T C -0.350 174.381 174.700 0.052 0.000 1.033 108 T CA -0.464 61.666 62.100 0.050 0.000 1.084 108 T CB 0.807 69.686 68.868 0.019 0.000 0.979 108 T HN 0.637 nan 8.240 nan 0.000 0.532 109 V N 2.931 122.909 119.914 0.106 0.000 2.567 109 V HA 0.371 4.492 4.120 0.002 0.000 0.298 109 V C -0.277 175.884 176.094 0.110 0.000 1.047 109 V CA -0.808 61.522 62.300 0.050 0.000 0.880 109 V CB 2.112 33.896 31.823 -0.066 0.000 1.009 109 V HN 1.005 nan 8.190 nan 0.000 0.429 110 T N 4.326 118.934 114.554 0.090 0.000 2.786 110 T HA 0.514 4.865 4.350 0.002 0.000 0.283 110 T C -0.283 174.506 174.700 0.148 0.000 0.992 110 T CA -0.423 61.765 62.100 0.147 0.000 0.954 110 T CB 1.619 70.592 68.868 0.174 0.000 0.934 110 T HN 0.305 nan 8.240 nan 0.000 0.440 111 V N 3.467 123.467 119.914 0.144 0.000 2.333 111 V HA 0.704 4.825 4.120 0.002 0.000 0.274 111 V C 0.228 176.391 176.094 0.114 0.000 1.028 111 V CA -0.290 62.075 62.300 0.109 0.000 0.851 111 V CB 0.863 32.739 31.823 0.089 0.000 1.000 111 V HN 0.930 nan 8.190 nan 0.000 0.456 112 S N 2.809 118.574 115.700 0.107 0.000 2.570 112 S HA 0.460 4.931 4.470 0.002 0.000 0.270 112 S C 0.629 175.203 174.600 -0.043 0.000 1.149 112 S CA 0.162 58.378 58.200 0.027 0.000 0.837 112 S CB 2.244 65.474 63.200 0.050 0.000 1.124 112 S HN 0.895 nan 8.310 nan 0.000 0.465 113 S N 1.579 117.202 115.700 -0.129 0.000 2.540 113 S HA 0.501 4.972 4.470 0.002 0.000 0.218 113 S C 0.739 175.220 174.600 -0.197 0.000 0.977 113 S CA 0.262 58.392 58.200 -0.116 0.000 0.918 113 S CB -0.094 63.051 63.200 -0.091 0.000 0.806 113 S HN 1.120 nan 8.310 nan 0.000 0.496 114 A N 2.209 124.777 122.820 -0.420 0.000 2.445 114 A HA 0.508 4.829 4.320 0.002 0.000 0.242 114 A C 0.217 177.597 177.584 -0.340 0.000 1.075 114 A CA -0.495 51.180 52.037 -0.603 0.000 0.777 114 A CB 0.103 18.262 19.000 -1.402 0.000 1.013 114 A HN 0.700 nan 8.150 nan 0.000 0.493 115 K N 0.852 121.179 120.400 -0.121 0.000 2.164 115 K HA 0.554 4.875 4.320 0.002 0.000 0.258 115 K C -0.354 176.398 176.600 0.254 0.000 0.951 115 K CA -0.334 56.003 56.287 0.084 0.000 0.844 115 K CB 0.837 33.366 32.500 0.048 0.000 1.099 115 K HN 0.386 nan 8.250 nan 0.000 0.435 116 T N 2.701 117.451 114.554 0.326 0.000 2.777 116 T HA -0.004 4.347 4.350 0.002 0.000 0.273 116 T C -0.482 174.393 174.700 0.290 0.000 1.016 116 T CA 0.471 62.778 62.100 0.345 0.000 1.156 116 T CB -0.252 68.734 68.868 0.196 0.000 1.019 116 T HN 0.640 nan 8.240 nan 0.000 0.503 117 T N 6.519 121.292 114.554 0.364 0.000 3.143 117 T HA 0.390 4.742 4.350 0.002 0.000 0.312 117 T C -2.588 172.255 174.700 0.238 0.000 0.986 117 T CA -1.083 61.172 62.100 0.257 0.000 1.024 117 T CB 1.977 70.972 68.868 0.210 0.000 1.030 117 T HN 0.322 nan 8.240 nan 0.000 0.448 118 P HA 0.246 nan 4.420 nan 0.000 0.269 118 P C -2.668 174.632 177.300 0.001 0.000 1.215 118 P CA -1.229 61.945 63.100 0.123 0.000 0.780 118 P CB -0.031 31.738 31.700 0.114 0.000 0.898 119 P HA 0.164 nan 4.420 nan 0.000 0.278 119 P C -0.575 176.653 177.300 -0.119 0.000 1.258 119 P CA -0.337 62.718 63.100 -0.076 0.000 0.811 119 P CB 0.729 32.303 31.700 -0.210 0.000 1.063 120 S N -0.022 115.568 115.700 -0.184 0.000 2.437 120 S HA 0.364 4.835 4.470 0.002 0.000 0.305 120 S C -0.171 174.070 174.600 -0.598 0.000 1.109 120 S CA -0.582 57.379 58.200 -0.400 0.000 1.099 120 S CB 0.663 63.569 63.200 -0.489 0.000 1.004 120 S HN 0.175 nan 8.310 nan 0.000 0.475 121 V N 4.888 124.494 119.914 -0.513 0.000 2.328 121 V HA 0.378 4.499 4.120 0.002 0.000 0.278 121 V C -1.132 174.759 176.094 -0.339 0.000 1.021 121 V CA -0.608 61.471 62.300 -0.368 0.000 0.838 121 V CB -0.084 31.621 31.823 -0.197 0.000 0.999 121 V HN 0.825 nan 8.190 nan 0.000 0.447 122 Y N 6.322 126.638 120.300 0.027 0.000 2.352 122 Y HA 0.479 5.030 4.550 0.001 0.000 0.339 122 Y C -2.000 173.930 175.900 0.051 0.000 0.992 122 Y CA -2.926 55.197 58.100 0.038 0.000 1.100 122 Y CB 2.168 40.651 38.460 0.040 0.000 1.192 122 Y HN 0.428 nan 8.280 nan 0.000 0.458 123 P HA 0.113 nan 4.420 nan 0.000 0.276 123 P C -0.945 176.444 177.300 0.148 0.000 1.230 123 P CA 0.037 63.237 63.100 0.168 0.000 0.776 123 P CB 1.377 33.170 31.700 0.155 0.000 0.888 124 L N 2.891 124.189 121.223 0.125 0.000 2.301 124 L HA 0.606 4.947 4.340 0.002 0.000 0.278 124 L C 0.374 177.236 176.870 -0.014 0.000 1.022 124 L CA -0.609 54.273 54.840 0.069 0.000 0.854 124 L CB 1.237 43.344 42.059 0.079 0.000 1.226 124 L HN 0.398 nan 8.230 nan 0.000 0.429 125 A N 5.497 128.315 122.820 -0.004 0.000 2.365 125 A HA 0.944 5.265 4.320 0.002 0.000 0.318 125 A C -2.389 175.195 177.584 -0.001 0.000 1.091 125 A CA -1.215 50.785 52.037 -0.061 0.000 0.763 125 A CB 1.328 20.383 19.000 0.093 0.000 1.248 125 A HN 0.433 nan 8.150 nan 0.000 0.442 126 P HA 0.452 nan 4.420 nan 0.000 0.289 126 P C 0.291 177.668 177.300 0.128 0.000 1.299 126 P CA -0.077 63.048 63.100 0.042 0.000 0.766 126 P CB 0.638 32.350 31.700 0.021 0.000 1.226 127 G N -1.206 107.657 108.800 0.105 0.000 2.461 127 G HA2 0.300 4.262 3.960 0.002 0.000 0.329 127 G HA3 0.300 4.262 3.960 0.002 0.000 0.329 127 G C 0.964 175.932 174.900 0.114 0.000 1.170 127 G CA -0.132 45.031 45.100 0.105 0.000 0.935 127 G HN 0.498 nan 8.290 nan 0.000 0.492 128 S N 0.279 116.032 115.700 0.087 0.000 2.456 128 S HA -0.250 4.221 4.470 0.002 0.000 0.232 128 S C 2.704 177.338 174.600 0.057 0.000 1.046 128 S CA 2.655 60.892 58.200 0.062 0.000 1.175 128 S CB -0.680 62.540 63.200 0.033 0.000 1.129 128 S HN 1.053 nan 8.310 nan 0.000 0.420 129 A N 1.124 123.969 122.820 0.042 0.000 1.929 129 A HA 0.400 4.721 4.320 0.002 0.000 0.216 129 A C 2.013 179.622 177.584 0.041 0.000 1.176 129 A CA 1.425 53.483 52.037 0.035 0.000 0.628 129 A CB -1.157 17.858 19.000 0.024 0.000 0.816 129 A HN 0.957 nan 8.150 nan 0.000 0.444 130 A N -0.503 122.343 122.820 0.043 0.000 2.088 130 A HA 0.118 4.439 4.320 0.002 0.000 0.218 130 A C 1.480 179.095 177.584 0.051 0.000 1.420 130 A CA 0.961 53.022 52.037 0.040 0.000 1.371 130 A CB -0.709 18.313 19.000 0.036 0.000 0.788 130 A HN 0.737 nan 8.150 nan 0.000 0.575 131 Q N -0.568 119.268 119.800 0.060 0.000 2.389 131 Q HA 0.123 4.465 4.340 0.002 0.000 0.198 131 Q C 0.750 176.780 176.000 0.050 0.000 0.967 131 Q CA 0.888 56.735 55.803 0.074 0.000 0.863 131 Q CB 0.266 29.070 28.738 0.110 0.000 0.987 131 Q HN 0.564 nan 8.270 nan 0.000 0.557 132 T N 0.826 115.406 114.554 0.043 0.000 0.541 132 T HA -0.331 4.021 4.350 0.002 0.000 0.774 132 T C -0.326 174.391 174.700 0.030 0.000 0.992 132 T CA 1.233 63.352 62.100 0.031 0.000 4.077 132 T CB -0.905 67.977 68.868 0.023 0.000 2.303 132 T HN 1.015 nan 8.240 nan 0.000 0.398 133 N N -0.610 118.104 118.700 0.022 0.000 6.259 133 N HA -0.229 4.513 4.740 0.002 0.000 0.399 133 N C 0.809 176.333 175.510 0.023 0.000 1.019 133 N CA 0.869 53.930 53.050 0.019 0.000 2.057 133 N CB -1.204 37.292 38.487 0.015 0.000 0.704 133 N HN 1.220 nan 8.380 nan 0.000 0.552 134 S N -0.668 115.043 115.700 0.018 0.000 2.503 134 S HA 0.210 4.681 4.470 0.002 0.000 0.217 134 S C 0.744 175.356 174.600 0.021 0.000 0.999 134 S CA 0.105 58.317 58.200 0.020 0.000 0.914 134 S CB 0.268 63.476 63.200 0.013 0.000 0.782 134 S HN 0.401 nan 8.310 nan 0.000 0.520 135 M N 2.075 121.683 119.600 0.014 0.000 2.404 135 M HA 0.595 5.076 4.480 0.002 0.000 0.338 135 M C -0.797 175.505 176.300 0.005 0.000 1.150 135 M CA -0.939 54.364 55.300 0.004 0.000 1.016 135 M CB 1.578 34.173 32.600 -0.008 0.000 1.672 135 M HN 0.061 nan 8.290 nan 0.000 0.448 136 V N 2.278 122.189 119.914 -0.006 0.000 2.735 136 V HA 0.655 4.776 4.120 0.002 0.000 0.310 136 V C -0.718 175.310 176.094 -0.110 0.000 1.061 136 V CA -0.185 62.100 62.300 -0.024 0.000 0.913 136 V CB 2.403 34.254 31.823 0.047 0.000 1.005 136 V HN 0.952 nan 8.190 nan 0.000 0.428 137 T N 7.900 122.374 114.554 -0.133 0.000 2.794 137 T HA 0.700 5.052 4.350 0.002 0.000 0.280 137 T C -0.490 174.049 174.700 -0.269 0.000 0.987 137 T CA -0.147 61.844 62.100 -0.181 0.000 0.993 137 T CB 0.971 69.780 68.868 -0.099 0.000 0.939 137 T HN 0.529 nan 8.240 nan 0.000 0.449 138 L N 1.538 122.535 121.223 -0.377 0.000 2.257 138 L HA 0.989 5.330 4.340 0.002 0.000 0.257 138 L C 0.532 177.216 176.870 -0.309 0.000 1.033 138 L CA -0.982 53.605 54.840 -0.421 0.000 0.835 138 L CB 2.282 43.956 42.059 -0.641 0.000 1.398 138 L HN 0.824 nan 8.230 nan 0.000 0.429 139 G N -0.974 107.779 108.800 -0.078 0.000 2.550 139 G HA2 0.553 4.515 3.960 0.002 0.000 0.293 139 G HA3 0.553 4.515 3.960 0.002 0.000 0.293 139 G C -2.306 172.847 174.900 0.421 0.000 1.402 139 G CA -0.361 44.867 45.100 0.215 0.000 0.784 139 G HN 0.595 nan 8.290 nan 0.000 0.482 140 c N -0.485 118.374 118.600 0.432 0.000 2.698 140 c HA 0.719 5.290 4.570 0.002 0.000 0.309 140 c C -0.737 173.457 174.090 0.173 0.000 1.186 140 c CA -0.577 55.890 56.329 0.230 0.000 1.474 140 c CB 1.035 43.572 42.510 0.046 0.000 2.020 140 c HN 0.793 nan 8.230 nan 0.000 0.474 141 L N 4.572 125.879 121.223 0.141 0.000 2.294 141 L HA 0.666 5.008 4.340 0.002 0.000 0.283 141 L C -0.670 176.232 176.870 0.053 0.000 1.015 141 L CA 0.127 55.051 54.840 0.140 0.000 0.831 141 L CB 1.094 43.284 42.059 0.219 0.000 1.217 141 L HN 0.492 nan 8.230 nan 0.000 0.420 142 V N 5.849 125.794 119.914 0.052 0.000 2.304 142 V HA 0.427 4.548 4.120 0.002 0.000 0.269 142 V C 0.170 176.335 176.094 0.118 0.000 1.036 142 V CA -0.540 61.759 62.300 -0.002 0.000 0.840 142 V CB 0.701 32.504 31.823 -0.033 0.000 1.036 142 V HN 0.741 nan 8.190 nan 0.000 0.466 143 K N 3.165 123.591 120.400 0.044 0.000 2.259 143 K HA 0.637 4.958 4.320 0.002 0.000 0.249 143 K C 0.728 177.402 176.600 0.124 0.000 0.942 143 K CA -0.014 56.344 56.287 0.118 0.000 0.816 143 K CB 1.734 34.318 32.500 0.140 0.000 1.155 143 K HN 0.855 nan 8.250 nan 0.000 0.428 144 G N 3.279 112.138 108.800 0.098 0.000 2.350 144 G HA2 -0.276 3.686 3.960 0.002 0.000 0.298 144 G HA3 -0.276 3.686 3.960 0.002 0.000 0.298 144 G C -0.691 174.268 174.900 0.099 0.000 1.037 144 G CA 1.124 46.256 45.100 0.054 0.000 1.074 144 G HN 0.618 nan 8.290 nan 0.000 0.511 145 Y N -1.998 118.329 120.300 0.045 0.000 2.602 145 Y HA 0.893 5.444 4.550 0.002 0.000 0.330 145 Y C -0.420 175.625 175.900 0.243 0.000 1.114 145 Y CA -3.053 55.039 58.100 -0.014 0.000 1.182 145 Y CB 1.531 39.790 38.460 -0.334 0.000 1.305 145 Y HN 0.493 nan 8.280 nan 0.000 0.502 146 F N 2.637 122.729 119.950 0.236 0.000 2.669 146 F HA 0.570 5.098 4.527 0.002 0.000 0.315 146 F C -3.143 172.899 175.800 0.404 0.000 1.109 146 F CA -1.867 56.319 58.000 0.309 0.000 1.028 146 F CB 2.193 41.309 39.000 0.194 0.000 1.287 146 F HN 0.475 nan 8.300 nan 0.000 0.452 147 P HA 0.299 nan 4.420 nan 0.000 0.304 147 P C -1.211 175.948 177.300 -0.235 0.000 1.310 147 P CA -0.333 62.207 63.100 -0.933 0.000 0.796 147 P CB 1.360 32.387 31.700 -1.121 0.000 1.297 148 E N 0.594 120.480 120.200 -0.524 0.000 2.392 148 E HA 0.259 4.611 4.350 0.002 0.000 0.259 148 E C -1.799 174.702 176.600 -0.165 0.000 1.108 148 E CA -1.332 54.861 56.400 -0.345 0.000 0.916 148 E CB -0.300 29.014 29.700 -0.644 0.000 0.989 148 E HN 0.306 nan 8.360 nan 0.000 0.432 149 P HA 0.395 nan 4.420 nan 0.000 0.304 149 P C -1.270 176.009 177.300 -0.035 0.000 1.310 149 P CA -0.605 62.465 63.100 -0.051 0.000 0.796 149 P CB 1.256 32.918 31.700 -0.064 0.000 1.297 150 V N -0.467 119.379 119.914 -0.114 0.000 2.851 150 V HA 0.435 4.556 4.120 0.002 0.000 0.307 150 V C -0.115 175.893 176.094 -0.142 0.000 1.129 150 V CA -0.358 61.811 62.300 -0.218 0.000 0.932 150 V CB 2.284 33.763 31.823 -0.575 0.000 1.024 150 V HN 0.938 nan 8.190 nan 0.000 0.426 151 T N 1.835 116.310 114.554 -0.132 0.000 2.918 151 T HA 0.893 5.244 4.350 0.002 0.000 0.286 151 T C -0.976 173.643 174.700 -0.135 0.000 1.026 151 T CA -0.742 61.294 62.100 -0.106 0.000 1.031 151 T CB 1.899 70.715 68.868 -0.087 0.000 1.046 151 T HN 0.474 nan 8.240 nan 0.000 0.479 152 V N 2.173 122.012 119.914 -0.125 0.000 2.733 152 V HA 0.775 4.896 4.120 0.002 0.000 0.306 152 V C 0.008 175.991 176.094 -0.185 0.000 1.084 152 V CA -0.729 61.456 62.300 -0.191 0.000 0.905 152 V CB 1.955 33.675 31.823 -0.170 0.000 1.010 152 V HN 1.389 nan 8.190 nan 0.000 0.424 153 T N -0.372 114.015 114.554 -0.279 0.000 2.883 153 T HA 0.727 5.078 4.350 0.002 0.000 0.296 153 T C -1.585 172.893 174.700 -0.370 0.000 1.117 153 T CA -0.714 61.275 62.100 -0.186 0.000 1.006 153 T CB 1.952 70.765 68.868 -0.091 0.000 1.191 153 T HN 0.457 nan 8.240 nan 0.000 0.508 154 W N 1.205 122.490 121.300 -0.024 0.000 2.417 154 W HA 0.544 5.211 4.660 0.012 0.000 0.315 154 W C 0.011 176.524 176.519 -0.011 0.000 1.045 154 W CA -0.232 57.102 57.345 -0.019 0.000 1.221 154 W CB 0.910 30.354 29.460 -0.026 0.000 1.309 154 W HN 0.849 nan 8.180 nan 0.000 0.453 155 N N 2.002 120.802 118.700 0.167 0.000 2.725 155 N HA -0.245 4.496 4.740 0.002 0.000 0.251 155 N C 0.309 175.854 175.510 0.060 0.000 1.031 155 N CA 1.587 54.704 53.050 0.112 0.000 0.720 155 N CB -1.677 36.894 38.487 0.140 0.000 0.930 155 N HN 0.493 nan 8.380 nan 0.000 0.543 156 S N -3.098 112.611 115.700 0.015 0.000 3.402 156 S HA -0.173 4.298 4.470 0.002 0.000 0.329 156 S C 1.435 176.042 174.600 0.012 0.000 1.194 156 S CA 1.920 60.118 58.200 -0.005 0.000 0.951 156 S CB -1.475 61.723 63.200 -0.003 0.000 0.975 156 S HN 1.650 nan 8.310 nan 0.000 0.574 157 G N -0.946 107.878 108.800 0.040 0.000 2.231 157 G HA2 -0.276 3.685 3.960 0.002 0.000 0.206 157 G HA3 -0.276 3.685 3.960 0.002 0.000 0.206 157 G C 0.797 175.726 174.900 0.050 0.000 0.996 157 G CA 0.517 45.643 45.100 0.043 0.000 0.645 157 G HN 0.811 nan 8.290 nan 0.000 0.498 158 S N -0.104 115.630 115.700 0.055 0.000 2.419 158 S HA 0.075 4.546 4.470 0.002 0.000 0.235 158 S C 0.812 175.442 174.600 0.049 0.000 1.019 158 S CA 0.854 59.083 58.200 0.047 0.000 0.982 158 S CB -0.028 63.203 63.200 0.051 0.000 0.789 158 S HN 0.348 nan 8.310 nan 0.000 0.490 159 L N 1.740 123.011 121.223 0.079 0.000 2.283 159 L HA 0.445 4.786 4.340 0.002 0.000 0.281 159 L C 0.523 177.429 176.870 0.061 0.000 1.033 159 L CA 0.175 55.051 54.840 0.059 0.000 0.848 159 L CB 0.706 42.808 42.059 0.073 0.000 1.226 159 L HN 0.023 nan 8.230 nan 0.000 0.429 160 S N 0.064 115.774 115.700 0.016 0.000 2.599 160 S HA 0.124 4.595 4.470 0.002 0.000 0.236 160 S C 0.912 175.484 174.600 -0.046 0.000 1.077 160 S CA -0.122 58.081 58.200 0.003 0.000 0.906 160 S CB 0.607 63.807 63.200 0.000 0.000 0.804 160 S HN 0.552 nan 8.310 nan 0.000 0.497 161 S N 0.778 116.443 115.700 -0.058 0.000 2.580 161 S HA 0.485 4.956 4.470 0.002 0.000 0.274 161 S C 1.126 175.644 174.600 -0.138 0.000 1.329 161 S CA 0.290 58.437 58.200 -0.089 0.000 1.036 161 S CB 0.906 64.068 63.200 -0.063 0.000 0.919 161 S HN 0.731 nan 8.310 nan 0.000 0.515 162 G N 1.120 109.804 108.800 -0.194 0.000 2.160 162 G HA2 -0.208 3.753 3.960 0.002 0.000 0.251 162 G HA3 -0.208 3.753 3.960 0.002 0.000 0.251 162 G C -0.045 174.649 174.900 -0.344 0.000 1.008 162 G CA 0.123 45.075 45.100 -0.247 0.000 0.724 162 G HN 0.634 nan 8.290 nan 0.000 0.514 163 V N 1.114 120.802 119.914 -0.377 0.000 2.732 163 V HA 0.754 4.875 4.120 0.002 0.000 0.310 163 V C -0.045 175.764 176.094 -0.475 0.000 1.053 163 V CA -0.852 61.263 62.300 -0.308 0.000 0.957 163 V CB 1.874 33.649 31.823 -0.080 0.000 1.018 163 V HN 0.383 nan 8.190 nan 0.000 0.452 164 H N 1.765 120.782 119.070 -0.089 0.000 3.181 164 H HA 0.363 4.920 4.556 0.001 0.000 0.331 164 H C -0.480 174.682 175.328 -0.278 0.000 0.988 164 H CA -0.405 55.480 56.048 -0.273 0.000 1.449 164 H CB 1.941 31.478 29.762 -0.376 0.000 1.749 164 H HN 0.719 nan 8.280 nan 0.000 0.501 165 T N 2.029 116.498 114.554 -0.142 0.000 2.786 165 T HA 0.567 4.918 4.350 0.002 0.000 0.283 165 T C -0.249 174.369 174.700 -0.136 0.000 0.992 165 T CA -0.579 61.518 62.100 -0.005 0.000 0.954 165 T CB 0.220 69.141 68.868 0.089 0.000 0.934 165 T HN 0.121 nan 8.240 nan 0.000 0.440 166 F N 4.703 124.720 119.950 0.112 0.000 2.382 166 F HA 0.465 4.993 4.527 0.001 0.000 0.331 166 F C -1.373 174.479 175.800 0.086 0.000 1.121 166 F CA -2.220 55.831 58.000 0.086 0.000 1.183 166 F CB 0.523 39.567 39.000 0.073 0.000 1.207 166 F HN 0.438 nan 8.300 nan 0.000 0.555 167 P HA 0.128 nan 4.420 nan 0.000 0.269 167 P C -0.816 176.608 177.300 0.206 0.000 1.209 167 P CA -0.318 62.890 63.100 0.180 0.000 0.776 167 P CB 0.642 32.427 31.700 0.142 0.000 0.876 168 A N 2.704 125.646 122.820 0.203 0.000 2.425 168 A HA 0.364 4.686 4.320 0.002 0.000 0.242 168 A C -0.048 177.665 177.584 0.215 0.000 1.077 168 A CA -0.179 52.002 52.037 0.242 0.000 0.781 168 A CB 0.052 19.233 19.000 0.301 0.000 1.020 168 A HN 0.394 nan 8.150 nan 0.000 0.494 169 V N 2.147 122.162 119.914 0.169 0.000 2.540 169 V HA 0.295 4.416 4.120 0.002 0.000 0.302 169 V C -0.507 175.590 176.094 0.005 0.000 1.035 169 V CA -0.488 61.867 62.300 0.091 0.000 0.873 169 V CB 1.585 33.437 31.823 0.048 0.000 0.992 169 V HN 0.786 nan 8.190 nan 0.000 0.428 170 L N 5.963 127.135 121.223 -0.084 0.000 2.358 170 L HA 0.442 4.783 4.340 0.002 0.000 0.274 170 L C 0.290 177.034 176.870 -0.210 0.000 1.136 170 L CA -0.123 54.525 54.840 -0.319 0.000 0.970 170 L CB 0.467 42.275 42.059 -0.417 0.000 1.314 170 L HN 0.833 nan 8.230 nan 0.000 0.427 171 Q N 3.039 122.737 119.800 -0.171 0.000 2.279 171 Q HA 0.627 4.968 4.340 0.002 0.000 0.256 171 Q C 0.788 176.706 176.000 -0.136 0.000 0.937 171 Q CA 0.312 56.046 55.803 -0.115 0.000 0.933 171 Q CB 1.373 30.068 28.738 -0.071 0.000 1.189 171 Q HN 0.667 nan 8.270 nan 0.000 0.417 172 S N 2.628 118.261 115.700 -0.113 0.000 4.141 172 S HA -0.324 4.148 4.470 0.002 0.000 0.622 172 S C -0.095 174.408 174.600 -0.162 0.000 1.894 172 S CA 1.640 59.772 58.200 -0.114 0.000 4.238 172 S CB -1.695 61.445 63.200 -0.100 0.000 0.205 172 S HN 0.911 nan 8.310 nan 0.000 0.486 173 D N 1.121 121.405 120.400 -0.193 0.000 2.563 173 D HA 0.539 5.180 4.640 0.002 0.000 0.237 173 D C -0.942 175.172 176.300 -0.310 0.000 1.282 173 D CA -0.208 53.631 54.000 -0.268 0.000 0.816 173 D CB 0.542 41.173 40.800 -0.280 0.000 1.066 173 D HN 0.232 nan 8.370 nan 0.000 0.501 174 L N 0.436 121.506 121.223 -0.255 0.000 2.341 174 L HA 0.470 4.811 4.340 0.002 0.000 0.267 174 L C -0.741 175.925 176.870 -0.341 0.000 1.009 174 L CA -1.231 53.502 54.840 -0.178 0.000 0.819 174 L CB 0.833 42.837 42.059 -0.092 0.000 1.323 174 L HN -0.035 nan 8.230 nan 0.000 0.425 175 Y N -0.199 119.888 120.300 -0.354 0.000 2.352 175 Y HA 0.680 5.231 4.550 0.002 0.000 0.326 175 Y C 0.386 175.951 175.900 -0.558 0.000 1.166 175 Y CA -0.315 57.444 58.100 -0.570 0.000 1.182 175 Y CB 1.884 39.748 38.460 -0.993 0.000 1.216 175 Y HN 0.442 nan 8.280 nan 0.000 0.474 176 T N 4.609 119.133 114.554 -0.049 0.000 2.916 176 T HA 0.645 4.996 4.350 0.002 0.000 0.298 176 T C -1.408 173.415 174.700 0.206 0.000 1.031 176 T CA -0.738 61.426 62.100 0.106 0.000 0.993 176 T CB 1.228 70.135 68.868 0.064 0.000 1.045 176 T HN 0.632 nan 8.240 nan 0.000 0.454 177 L N 1.465 122.849 121.223 0.268 0.000 2.491 177 L HA 0.958 5.299 4.340 0.002 0.000 0.254 177 L C -1.305 175.686 176.870 0.201 0.000 1.048 177 L CA -0.664 54.322 54.840 0.243 0.000 0.855 177 L CB 2.163 44.396 42.059 0.290 0.000 1.466 177 L HN 0.805 nan 8.230 nan 0.000 0.409 178 S N 0.566 116.409 115.700 0.239 0.000 2.618 178 S HA 0.808 5.280 4.470 0.002 0.000 0.277 178 S C -1.037 173.800 174.600 0.394 0.000 1.138 178 S CA -0.547 57.803 58.200 0.251 0.000 0.844 178 S CB 1.702 65.002 63.200 0.167 0.000 1.127 178 S HN 0.890 nan 8.310 nan 0.000 0.474 179 S N 0.465 116.397 115.700 0.387 0.000 2.536 179 S HA 0.796 5.267 4.470 0.002 0.000 0.271 179 S C -0.989 173.916 174.600 0.510 0.000 1.134 179 S CA -0.249 58.233 58.200 0.470 0.000 0.897 179 S CB 1.377 64.831 63.200 0.423 0.000 1.094 179 S HN 1.590 nan 8.310 nan 0.000 0.473 180 S N 2.236 118.169 115.700 0.388 0.000 2.599 180 S HA 0.883 5.354 4.470 0.002 0.000 0.294 180 S C -1.091 173.380 174.600 -0.214 0.000 1.094 180 S CA -0.744 57.527 58.200 0.119 0.000 0.931 180 S CB 1.632 64.942 63.200 0.184 0.000 1.093 180 S HN 1.209 nan 8.310 nan 0.000 0.488 181 V N 1.511 121.077 119.914 -0.580 0.000 2.668 181 V HA 0.651 4.772 4.120 0.002 0.000 0.304 181 V C -1.080 174.727 176.094 -0.479 0.000 1.071 181 V CA -0.089 61.773 62.300 -0.731 0.000 0.894 181 V CB 2.073 33.003 31.823 -1.488 0.000 1.008 181 V HN 1.128 nan 8.190 nan 0.000 0.425 182 T N 6.527 120.898 114.554 -0.304 0.000 2.771 182 T HA 0.714 5.065 4.350 0.002 0.000 0.281 182 T C -0.385 174.215 174.700 -0.167 0.000 0.982 182 T CA -0.138 61.842 62.100 -0.200 0.000 0.978 182 T CB 1.246 70.046 68.868 -0.113 0.000 0.930 182 T HN 1.170 nan 8.240 nan 0.000 0.447 183 V N 1.913 121.747 119.914 -0.133 0.000 3.160 183 V HA 0.822 4.943 4.120 0.002 0.000 0.310 183 V C -3.161 172.922 176.094 -0.019 0.000 1.181 183 V CA -3.342 58.915 62.300 -0.071 0.000 1.047 183 V CB 1.787 33.574 31.823 -0.060 0.000 1.068 183 V HN 0.456 nan 8.190 nan 0.000 0.441 184 P HA 0.334 nan 4.420 nan 0.000 0.275 184 P C 0.678 178.015 177.300 0.063 0.000 1.227 184 P CA 0.109 63.225 63.100 0.026 0.000 0.781 184 P CB 1.073 32.786 31.700 0.021 0.000 0.906 185 S N 1.171 116.911 115.700 0.066 0.000 2.400 185 S HA -0.169 4.302 4.470 0.002 0.000 0.232 185 S C 1.681 176.330 174.600 0.082 0.000 1.025 185 S CA 1.765 60.024 58.200 0.098 0.000 0.993 185 S CB -0.999 62.246 63.200 0.074 0.000 0.808 185 S HN 0.663 nan 8.310 nan 0.000 0.478 186 S N 0.604 116.335 115.700 0.051 0.000 2.595 186 S HA 0.037 4.508 4.470 0.002 0.000 0.235 186 S C 1.182 175.805 174.600 0.038 0.000 0.974 186 S CA 0.817 59.037 58.200 0.032 0.000 0.942 186 S CB -0.435 62.778 63.200 0.021 0.000 0.766 186 S HN 0.451 nan 8.310 nan 0.000 0.536 187 T N -0.348 114.249 114.554 0.072 0.000 2.987 187 T HA 0.161 4.512 4.350 0.002 0.000 0.248 187 T C 0.874 175.661 174.700 0.145 0.000 0.997 187 T CA 0.044 62.196 62.100 0.087 0.000 1.013 187 T CB -0.128 68.790 68.868 0.083 0.000 1.077 187 T HN 0.618 nan 8.240 nan 0.000 0.483 188 W N 4.369 125.666 121.300 -0.004 0.000 2.345 188 W HA 0.070 4.726 4.660 -0.006 0.000 0.315 188 W C -1.316 175.210 176.519 0.012 0.000 1.116 188 W CA 1.054 58.401 57.345 0.003 0.000 1.239 188 W CB -1.576 27.880 29.460 -0.006 0.000 1.217 188 W HN -0.024 nan 8.180 nan 0.000 0.455 189 P HA -0.373 nan 4.420 nan 0.000 0.222 189 P C 1.822 178.856 177.300 -0.444 0.000 1.159 189 P CA 3.835 66.304 63.100 -1.052 0.000 0.920 189 P CB -0.831 30.403 31.700 -0.776 0.000 0.793 190 S N -0.750 114.810 115.700 -0.232 0.000 2.370 190 S HA -0.145 4.326 4.470 0.002 0.000 0.226 190 S C 0.951 175.513 174.600 -0.063 0.000 1.033 190 S CA 0.744 58.875 58.200 -0.116 0.000 1.011 190 S CB -0.802 62.361 63.200 -0.062 0.000 0.852 190 S HN 0.325 nan 8.310 nan 0.000 0.457 191 E N 1.023 121.213 120.200 -0.016 0.000 2.235 191 E HA 0.464 4.815 4.350 0.002 0.000 0.265 191 E C -0.477 176.182 176.600 0.098 0.000 0.940 191 E CA -0.648 55.775 56.400 0.039 0.000 0.819 191 E CB 1.543 31.279 29.700 0.060 0.000 1.206 191 E HN 0.417 nan 8.360 nan 0.000 0.409 192 T N -1.726 112.894 114.554 0.110 0.000 2.913 192 T HA 0.395 4.747 4.350 0.002 0.000 0.297 192 T C -0.152 174.683 174.700 0.225 0.000 1.029 192 T CA -0.627 61.575 62.100 0.169 0.000 1.104 192 T CB 0.616 69.557 68.868 0.122 0.000 0.964 192 T HN 0.134 nan 8.240 nan 0.000 0.532 193 V N 3.171 123.265 119.914 0.300 0.000 2.524 193 V HA 0.523 4.644 4.120 0.002 0.000 0.297 193 V C -0.172 176.117 176.094 0.325 0.000 1.035 193 V CA -0.719 61.760 62.300 0.297 0.000 0.867 193 V CB 1.953 33.916 31.823 0.235 0.000 1.004 193 V HN 1.210 nan 8.190 nan 0.000 0.426 194 T N 3.246 117.986 114.554 0.309 0.000 2.876 194 T HA 0.452 4.803 4.350 0.002 0.000 0.289 194 T C -0.329 174.365 174.700 -0.009 0.000 1.014 194 T CA -0.494 61.709 62.100 0.171 0.000 0.986 194 T CB 1.544 70.457 68.868 0.076 0.000 1.021 194 T HN 0.929 nan 8.240 nan 0.000 0.458 195 c N 2.599 120.985 118.600 -0.357 0.000 2.329 195 c HA 0.748 5.319 4.570 0.002 0.000 0.329 195 c C -0.250 173.546 174.090 -0.490 0.000 1.275 195 c CA -1.127 54.627 56.329 -0.959 0.000 1.726 195 c CB -1.024 40.560 42.510 -1.543 0.000 2.291 195 c HN 0.888 nan 8.230 nan 0.000 0.514 196 N N 2.303 120.739 118.700 -0.440 0.000 2.425 196 N HA 0.597 5.338 4.740 0.002 0.000 0.268 196 N C -0.956 174.396 175.510 -0.264 0.000 0.991 196 N CA -0.464 52.430 53.050 -0.261 0.000 0.931 196 N CB 1.802 40.182 38.487 -0.178 0.000 1.130 196 N HN 0.651 nan 8.380 nan 0.000 0.493 197 V N 1.087 120.873 119.914 -0.214 0.000 2.459 197 V HA 0.820 4.941 4.120 0.002 0.000 0.295 197 V C -0.264 175.742 176.094 -0.147 0.000 1.029 197 V CA -0.831 61.350 62.300 -0.199 0.000 0.874 197 V CB 1.355 33.053 31.823 -0.209 0.000 0.985 197 V HN 0.781 nan 8.190 nan 0.000 0.438 198 A N 3.093 125.832 122.820 -0.136 0.000 2.343 198 A HA 0.706 5.027 4.320 0.002 0.000 0.316 198 A C -0.679 176.866 177.584 -0.065 0.000 1.104 198 A CA -0.460 51.521 52.037 -0.094 0.000 0.768 198 A CB 0.810 19.756 19.000 -0.090 0.000 1.213 198 A HN 1.000 nan 8.150 nan 0.000 0.456 199 H N 4.627 123.598 119.070 -0.166 0.000 2.716 199 H HA 0.274 4.831 4.556 0.002 0.000 0.260 199 H C -2.372 172.890 175.328 -0.110 0.000 1.280 199 H CA -1.799 54.144 56.048 -0.175 0.000 1.506 199 H CB 1.574 31.217 29.762 -0.197 0.000 1.514 199 H HN 0.391 nan 8.280 nan 0.000 0.502 200 P HA -0.171 nan 4.420 nan 0.000 0.216 200 P C 1.497 178.596 177.300 -0.334 0.000 1.153 200 P CA 1.938 64.888 63.100 -0.249 0.000 0.858 200 P CB 0.176 31.772 31.700 -0.173 0.000 0.789 201 A N -0.141 122.364 122.820 -0.524 0.000 2.032 201 A HA -0.196 4.125 4.320 0.002 0.000 0.221 201 A C 2.092 179.499 177.584 -0.296 0.000 1.165 201 A CA 2.362 54.161 52.037 -0.397 0.000 0.645 201 A CB -1.335 17.426 19.000 -0.397 0.000 0.807 201 A HN 0.386 nan 8.150 nan 0.000 0.453 202 S N -2.789 112.685 115.700 -0.376 0.000 2.629 202 S HA 0.328 4.799 4.470 0.002 0.000 0.236 202 S C 0.460 175.021 174.600 -0.064 0.000 1.010 202 S CA 0.744 58.890 58.200 -0.091 0.000 0.981 202 S CB -0.247 63.026 63.200 0.122 0.000 0.919 202 S HN 0.735 nan 8.310 nan 0.000 0.514 203 S N 0.989 116.618 115.700 -0.118 0.000 3.614 203 S HA -0.129 4.342 4.470 0.002 0.000 0.360 203 S C 0.014 174.590 174.600 -0.040 0.000 1.023 203 S CA 0.971 59.126 58.200 -0.074 0.000 1.114 203 S CB -2.139 61.032 63.200 -0.049 0.000 0.907 203 S HN 0.762 nan 8.310 nan 0.000 0.470 204 T N 2.285 116.822 114.554 -0.028 0.000 2.794 204 T HA 0.461 4.812 4.350 0.002 0.000 0.280 204 T C -0.040 174.645 174.700 -0.025 0.000 0.987 204 T CA -0.430 61.669 62.100 -0.001 0.000 0.993 204 T CB 1.101 70.002 68.868 0.055 0.000 0.939 204 T HN 0.168 nan 8.240 nan 0.000 0.449 205 K N 2.953 123.332 120.400 -0.035 0.000 2.604 205 K HA 0.564 4.885 4.320 0.002 0.000 0.247 205 K C -1.403 175.165 176.600 -0.054 0.000 0.956 205 K CA -0.588 55.668 56.287 -0.052 0.000 0.896 205 K CB 2.038 34.510 32.500 -0.048 0.000 1.131 205 K HN 0.298 nan 8.250 nan 0.000 0.440 206 V N 2.713 122.583 119.914 -0.074 0.000 2.495 206 V HA 0.256 4.378 4.120 0.002 0.000 0.298 206 V C -0.699 175.339 176.094 -0.092 0.000 1.031 206 V CA -0.826 61.429 62.300 -0.075 0.000 0.871 206 V CB 1.879 33.651 31.823 -0.086 0.000 0.988 206 V HN 0.642 nan 8.190 nan 0.000 0.432 207 D N 4.045 124.404 120.400 -0.069 0.000 2.472 207 D HA 0.255 4.896 4.640 0.002 0.000 0.234 207 D C -0.255 176.015 176.300 -0.050 0.000 1.088 207 D CA -0.547 53.410 54.000 -0.072 0.000 0.882 207 D CB 1.792 42.566 40.800 -0.043 0.000 1.037 207 D HN 0.305 nan 8.370 nan 0.000 0.520 208 K N 2.191 122.546 120.400 -0.074 0.000 2.263 208 K HA 0.143 4.464 4.320 0.002 0.000 0.282 208 K C -0.236 176.379 176.600 0.026 0.000 1.089 208 K CA -0.606 55.667 56.287 -0.024 0.000 0.907 208 K CB 0.586 33.065 32.500 -0.035 0.000 1.148 208 K HN 0.015 nan 8.250 nan 0.000 0.470 209 K N 5.005 125.447 120.400 0.069 0.000 2.368 209 K HA 0.154 4.476 4.320 0.002 0.000 0.282 209 K C -0.332 176.376 176.600 0.181 0.000 1.035 209 K CA -0.433 55.931 56.287 0.128 0.000 0.973 209 K CB 0.443 33.011 32.500 0.114 0.000 0.957 209 K HN 0.525 nan 8.250 nan 0.000 0.474 210 I N 5.952 126.676 120.570 0.255 0.000 2.294 210 I HA 0.090 4.262 4.170 0.002 0.000 0.295 210 I C 0.096 176.496 176.117 0.471 0.000 1.098 210 I CA -0.264 61.207 61.300 0.285 0.000 1.277 210 I CB 0.289 38.390 38.000 0.168 0.000 1.434 210 I HN 0.353 nan 8.210 nan 0.000 0.498 211 V N 9.543 129.676 119.914 0.365 0.000 2.713 211 V HA 0.555 4.676 4.120 0.002 0.000 0.307 211 V C -2.016 174.324 176.094 0.409 0.000 1.052 211 V CA -1.851 60.651 62.300 0.337 0.000 0.967 211 V CB 2.142 34.070 31.823 0.174 0.000 1.019 211 V HN 0.533 nan 8.190 nan 0.000 0.459 212 P HA 0.312 nan 4.420 nan 0.000 0.272 212 P C -1.281 176.115 177.300 0.161 0.000 1.230 212 P CA -0.149 63.081 63.100 0.217 0.000 0.788 212 P CB 0.329 31.953 31.700 -0.126 0.000 0.949 213 R N 1.326 121.924 120.500 0.163 0.000 2.297 213 R HA 0.306 4.647 4.340 0.002 0.000 0.308 213 R C 0.223 176.562 176.300 0.063 0.000 1.029 213 R CA -0.674 55.489 56.100 0.105 0.000 0.929 213 R CB 0.484 30.846 30.300 0.104 0.000 1.046 213 R HN 0.459 nan 8.270 nan 0.000 0.461 214 D N 0.000 120.427 120.400 0.044 0.000 6.856 214 D HA 0.000 4.641 4.640 0.002 0.000 0.175 214 D CA 0.000 54.016 54.000 0.026 0.000 0.868 214 D CB 0.000 40.812 40.800 0.020 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683