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 3ob0_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSXXX XXXSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 0.000 176.621 176.600 0.035 0.000 1.382 1 E CA 0.000 56.413 56.400 0.022 0.000 0.976 1 E CB 0.000 29.713 29.700 0.021 0.000 0.812 2 V N 3.334 123.260 119.914 0.019 0.000 2.508 2 V HA 0.428 4.540 4.120 -0.014 0.000 0.281 2 V C -0.254 175.880 176.094 0.067 0.000 1.041 2 V CA -0.077 62.247 62.300 0.041 0.000 1.016 2 V CB 1.210 32.965 31.823 -0.113 0.000 0.984 2 V HN 0.691 nan 8.190 nan 0.000 0.478 3 Q N 5.407 125.298 119.800 0.151 0.000 2.387 3 Q HA 0.693 5.025 4.340 -0.014 0.000 0.273 3 Q C -1.475 174.628 176.000 0.172 0.000 1.089 3 Q CA -0.804 55.075 55.803 0.126 0.000 0.824 3 Q CB 2.949 31.737 28.738 0.084 0.000 1.367 3 Q HN 0.513 nan 8.270 nan 0.000 0.443 4 L N 0.572 121.864 121.223 0.115 0.000 2.431 4 L HA 0.572 4.904 4.340 -0.014 0.000 0.266 4 L C -1.013 175.891 176.870 0.057 0.000 0.978 4 L CA -0.684 54.203 54.840 0.077 0.000 0.822 4 L CB 2.432 44.520 42.059 0.048 0.000 1.310 4 L HN 0.306 nan 8.230 nan 0.000 0.409 5 V N 1.729 121.664 119.914 0.036 0.000 2.447 5 V HA 0.408 4.520 4.120 -0.014 0.000 0.292 5 V C -0.621 175.507 176.094 0.056 0.000 1.021 5 V CA -0.801 61.531 62.300 0.053 0.000 0.850 5 V CB 1.609 33.466 31.823 0.058 0.000 1.005 5 V HN 0.667 nan 8.190 nan 0.000 0.426 6 E N 2.707 122.949 120.200 0.071 0.000 2.331 6 E HA 0.664 5.006 4.350 -0.014 0.000 0.272 6 E C -0.058 176.609 176.600 0.112 0.000 1.036 6 E CA -0.204 56.272 56.400 0.127 0.000 0.864 6 E CB 1.293 31.111 29.700 0.197 0.000 1.035 6 E HN 0.796 nan 8.360 nan 0.000 0.408 7 S N 0.512 116.280 115.700 0.114 0.000 2.536 7 S HA 0.740 5.202 4.470 -0.014 0.000 0.271 7 S C 0.437 175.059 174.600 0.036 0.000 1.134 7 S CA -0.441 57.793 58.200 0.058 0.000 0.897 7 S CB 1.711 64.931 63.200 0.033 0.000 1.094 7 S HN 0.908 nan 8.310 nan 0.000 0.473 8 G N 0.795 109.597 108.800 0.003 0.000 2.273 8 G HA2 0.132 4.084 3.960 -0.014 0.000 0.162 8 G HA3 0.132 4.084 3.960 -0.014 0.000 0.162 8 G C 0.569 175.432 174.900 -0.061 0.000 1.006 8 G CA -0.074 45.006 45.100 -0.033 0.000 0.704 8 G HN 1.355 nan 8.290 nan 0.000 0.487 9 G N -0.414 108.360 108.800 -0.043 0.000 2.647 9 G HA2 0.716 4.668 3.960 -0.014 0.000 0.271 9 G HA3 0.716 4.668 3.960 -0.014 0.000 0.271 9 G C 0.791 175.661 174.900 -0.050 0.000 1.300 9 G CA 1.164 46.231 45.100 -0.055 0.000 0.997 9 G HN 1.823 nan 8.290 nan 0.000 0.533 10 G N -2.020 106.754 108.800 -0.042 0.000 2.340 10 G HA2 0.380 4.332 3.960 -0.014 0.000 0.282 10 G HA3 0.380 4.332 3.960 -0.014 0.000 0.282 10 G C -1.541 173.339 174.900 -0.033 0.000 1.312 10 G CA -0.332 44.747 45.100 -0.036 0.000 0.942 10 G HN 1.146 nan 8.290 nan 0.000 0.495 11 L N 0.260 121.462 121.223 -0.036 0.000 2.312 11 L HA 0.842 5.174 4.340 -0.014 0.000 0.281 11 L C 0.076 176.925 176.870 -0.035 0.000 1.070 11 L CA -0.600 54.221 54.840 -0.031 0.000 0.805 11 L CB 1.473 43.508 42.059 -0.039 0.000 1.174 11 L HN 1.263 nan 8.230 nan 0.000 0.434 12 V N 4.706 124.611 119.914 -0.015 0.000 2.888 12 V HA 0.545 4.657 4.120 -0.014 0.000 0.309 12 V C -0.713 175.404 176.094 0.037 0.000 1.114 12 V CA -0.824 61.478 62.300 0.003 0.000 0.940 12 V CB 2.224 34.038 31.823 -0.014 0.000 1.021 12 V HN 0.780 nan 8.190 nan 0.000 0.426 13 K N 3.788 124.238 120.400 0.084 0.000 2.154 13 K HA 0.746 5.058 4.320 -0.014 0.000 0.264 13 K C 0.267 176.928 176.600 0.100 0.000 1.008 13 K CA 0.562 56.923 56.287 0.124 0.000 0.937 13 K CB 1.240 33.894 32.500 0.256 0.000 1.002 13 K HN 1.043 nan 8.250 nan 0.000 0.469 14 A N 1.329 124.203 122.820 0.090 0.000 2.546 14 A HA 0.406 4.718 4.320 -0.014 0.000 0.243 14 A C 1.221 178.843 177.584 0.065 0.000 1.063 14 A CA 0.875 52.955 52.037 0.071 0.000 0.757 14 A CB -0.940 18.098 19.000 0.064 0.000 0.991 14 A HN 0.904 nan 8.150 nan 0.000 0.503 15 G N 1.546 110.378 108.800 0.054 0.000 2.194 15 G HA2 -0.025 3.927 3.960 -0.014 0.000 0.236 15 G HA3 -0.025 3.927 3.960 -0.014 0.000 0.236 15 G C 1.004 175.924 174.900 0.034 0.000 0.987 15 G CA 0.510 45.633 45.100 0.039 0.000 0.635 15 G HN 1.861 nan 8.290 nan 0.000 0.520 16 G N -0.342 108.485 108.800 0.045 0.000 2.525 16 G HA2 0.591 4.543 3.960 -0.014 0.000 0.276 16 G HA3 0.591 4.543 3.960 -0.014 0.000 0.276 16 G C 0.077 174.975 174.900 -0.002 0.000 1.388 16 G CA 0.815 45.936 45.100 0.036 0.000 1.050 16 G HN 1.176 nan 8.290 nan 0.000 0.520 17 S N -1.622 114.063 115.700 -0.025 0.000 2.564 17 S HA 0.657 5.119 4.470 -0.014 0.000 0.274 17 S C -1.367 173.170 174.600 -0.105 0.000 1.124 17 S CA -0.403 57.750 58.200 -0.078 0.000 0.869 17 S CB 1.961 65.120 63.200 -0.068 0.000 1.105 17 S HN 0.824 nan 8.310 nan 0.000 0.472 18 L N 2.178 123.294 121.223 -0.178 0.000 2.592 18 L HA 0.608 4.939 4.340 -0.014 0.000 0.258 18 L C -2.233 174.476 176.870 -0.268 0.000 0.926 18 L CA -0.481 54.241 54.840 -0.197 0.000 0.885 18 L CB 1.368 43.305 42.059 -0.204 0.000 1.380 18 L HN 0.579 nan 8.230 nan 0.000 0.415 19 I N 5.244 125.690 120.570 -0.207 0.000 2.377 19 I HA 0.477 4.639 4.170 -0.014 0.000 0.293 19 I C -0.428 175.582 176.117 -0.179 0.000 0.987 19 I CA -0.618 60.562 61.300 -0.199 0.000 1.185 19 I CB 1.353 39.286 38.000 -0.113 0.000 1.341 19 I HN 0.520 nan 8.210 nan 0.000 0.455 20 L N 4.748 125.822 121.223 -0.249 0.000 2.329 20 L HA 0.566 4.898 4.340 -0.014 0.000 0.279 20 L C 0.328 177.210 176.870 0.020 0.000 1.014 20 L CA -0.481 54.249 54.840 -0.183 0.000 0.814 20 L CB 2.006 43.803 42.059 -0.437 0.000 1.257 20 L HN 0.738 nan 8.230 nan 0.000 0.424 21 S N 1.746 117.525 115.700 0.131 0.000 2.532 21 S HA 0.564 5.026 4.470 -0.014 0.000 0.301 21 S C -0.900 173.817 174.600 0.194 0.000 1.083 21 S CA -0.672 57.558 58.200 0.051 0.000 1.025 21 S CB 1.905 65.010 63.200 -0.158 0.000 1.056 21 S HN 0.739 nan 8.310 nan 0.000 0.494 22 c N 3.720 122.399 118.600 0.130 0.000 2.364 22 c HA 0.884 5.445 4.570 -0.014 0.000 0.324 22 c C 0.514 174.668 174.090 0.106 0.000 1.234 22 c CA 0.173 56.530 56.329 0.048 0.000 1.417 22 c CB -0.268 42.105 42.510 -0.229 0.000 2.101 22 c HN 1.139 nan 8.230 nan 0.000 0.466 23 G N 4.279 113.157 108.800 0.130 0.000 2.420 23 G HA2 0.714 4.666 3.960 -0.014 0.000 0.331 23 G HA3 0.714 4.666 3.960 -0.014 0.000 0.331 23 G C -0.671 174.187 174.900 -0.070 0.000 1.168 23 G CA -0.071 45.098 45.100 0.114 0.000 0.936 23 G HN 1.670 nan 8.290 nan 0.000 0.479 24 V N -1.264 118.509 119.914 -0.236 0.000 3.074 24 V HA 0.950 5.062 4.120 -0.014 0.000 0.314 24 V C -0.273 175.697 176.094 -0.208 0.000 1.117 24 V CA -0.934 61.224 62.300 -0.237 0.000 1.014 24 V CB 1.870 33.390 31.823 -0.505 0.000 1.057 24 V HN 0.746 nan 8.190 nan 0.000 0.438 25 S N 2.238 117.895 115.700 -0.072 0.000 2.547 25 S HA 0.615 5.077 4.470 -0.014 0.000 0.281 25 S C -0.362 174.300 174.600 0.102 0.000 1.118 25 S CA -0.468 57.722 58.200 -0.017 0.000 0.947 25 S CB 1.189 64.400 63.200 0.017 0.000 1.053 25 S HN 1.071 nan 8.310 nan 0.000 0.482 26 N N 0.882 119.621 118.700 0.064 0.000 2.815 26 N HA -0.163 4.569 4.740 -0.014 0.000 0.249 26 N C -0.636 175.031 175.510 0.261 0.000 1.114 26 N CA 1.533 54.658 53.050 0.124 0.000 0.717 26 N CB -1.764 36.786 38.487 0.105 0.000 1.074 26 N HN 0.797 nan 8.380 nan 0.000 0.555 27 F N -2.730 117.203 119.950 -0.028 0.000 2.793 27 F HA 0.590 5.109 4.527 -0.014 0.000 0.316 27 F C -1.303 174.488 175.800 -0.015 0.000 1.147 27 F CA -1.270 56.727 58.000 -0.005 0.000 0.930 27 F CB 0.851 39.859 39.000 0.015 0.000 1.277 27 F HN -0.291 nan 8.300 nan 0.000 0.443 28 R N 2.510 122.997 120.500 -0.022 0.000 2.428 28 R HA 0.476 4.807 4.340 -0.014 0.000 0.294 28 R C 0.470 176.744 176.300 -0.044 0.000 1.000 28 R CA -0.718 55.289 56.100 -0.156 0.000 0.960 28 R CB 1.669 31.938 30.300 -0.052 0.000 1.076 28 R HN 1.004 nan 8.270 nan 0.000 0.475 29 I N 1.531 121.999 120.570 -0.169 0.000 2.353 29 I HA -0.311 3.851 4.170 -0.014 0.000 0.248 29 I C 2.106 178.280 176.117 0.096 0.000 1.119 29 I CA 1.453 62.758 61.300 0.009 0.000 1.417 29 I CB -0.105 37.818 38.000 -0.129 0.000 1.078 29 I HN 0.791 nan 8.210 nan 0.000 0.421 30 S N 1.367 117.072 115.700 0.008 0.000 2.425 30 S HA -0.403 4.059 4.470 -0.014 0.000 0.256 30 S C 2.009 176.593 174.600 -0.028 0.000 1.101 30 S CA 1.767 59.959 58.200 -0.012 0.000 1.188 30 S CB -1.216 61.966 63.200 -0.030 0.000 1.085 30 S HN 0.471 nan 8.310 nan 0.000 0.439 31 A N 1.050 123.808 122.820 -0.103 0.000 2.275 31 A HA 0.368 4.680 4.320 -0.014 0.000 0.212 31 A C 0.382 177.815 177.584 -0.252 0.000 1.201 31 A CA -0.267 51.657 52.037 -0.187 0.000 0.843 31 A CB -0.404 18.452 19.000 -0.241 0.000 0.873 31 A HN 0.763 nan 8.150 nan 0.000 0.492 32 H N -0.776 118.319 119.070 0.043 0.000 2.479 32 H HA 0.406 4.953 4.556 -0.014 0.000 0.335 32 H C -0.284 175.051 175.328 0.010 0.000 1.142 32 H CA -0.248 55.816 56.048 0.026 0.000 1.234 32 H CB 1.242 31.034 29.762 0.049 0.000 1.503 32 H HN 0.049 nan 8.280 nan 0.000 0.510 33 T N 4.893 119.529 114.554 0.138 0.000 2.737 33 T HA 0.146 4.488 4.350 -0.014 0.000 0.296 33 T C 0.152 174.851 174.700 -0.003 0.000 0.922 33 T CA -0.591 61.553 62.100 0.073 0.000 1.079 33 T CB 0.011 68.924 68.868 0.075 0.000 0.892 33 T HN 0.234 nan 8.240 nan 0.000 0.514 34 M N 3.849 123.442 119.600 -0.011 0.000 2.277 34 M HA 0.423 4.895 4.480 -0.014 0.000 0.350 34 M C 0.075 176.293 176.300 -0.135 0.000 1.180 34 M CA -0.604 54.626 55.300 -0.116 0.000 1.103 34 M CB 0.651 33.205 32.600 -0.076 0.000 1.577 34 M HN 0.488 nan 8.290 nan 0.000 0.459 35 N N 1.066 119.572 118.700 -0.323 0.000 2.262 35 N HA 0.618 5.349 4.740 -0.014 0.000 0.295 35 N C -1.829 173.501 175.510 -0.301 0.000 1.161 35 N CA -0.536 52.376 53.050 -0.230 0.000 0.767 35 N CB 1.677 39.902 38.487 -0.437 0.000 1.499 35 N HN 0.485 nan 8.380 nan 0.000 0.476 36 W N 0.685 121.945 121.300 -0.067 0.000 2.632 36 W HA 0.720 5.372 4.660 -0.014 0.000 0.328 36 W C -0.891 175.671 176.519 0.072 0.000 1.044 36 W CA -0.581 56.786 57.345 0.037 0.000 1.225 36 W CB 1.337 30.861 29.460 0.106 0.000 1.396 36 W HN 0.030 nan 8.180 nan 0.000 0.499 37 V N 3.440 123.628 119.914 0.457 0.000 2.925 37 V HA 0.639 4.751 4.120 -0.014 0.000 0.311 37 V C -0.395 175.961 176.094 0.437 0.000 1.104 37 V CA -1.472 61.099 62.300 0.451 0.000 0.954 37 V CB 2.078 34.270 31.823 0.616 0.000 1.022 37 V HN 0.570 nan 8.190 nan 0.000 0.427 38 R N 2.391 123.012 120.500 0.200 0.000 2.750 38 R HA 0.756 5.088 4.340 -0.014 0.000 0.281 38 R C -0.795 175.588 176.300 0.139 0.000 0.972 38 R CA -0.976 55.090 56.100 -0.056 0.000 0.912 38 R CB 2.383 32.231 30.300 -0.754 0.000 1.187 38 R HN 0.647 nan 8.270 nan 0.000 0.464 39 R N 2.813 123.438 120.500 0.208 0.000 2.247 39 R HA 0.201 4.533 4.340 -0.014 0.000 0.329 39 R C -0.145 176.203 176.300 0.080 0.000 1.014 39 R CA -0.593 55.625 56.100 0.196 0.000 0.907 39 R CB 1.063 31.556 30.300 0.322 0.000 1.146 39 R HN 0.637 nan 8.270 nan 0.000 0.499 40 V N 3.217 123.161 119.914 0.051 0.000 2.715 40 V HA 0.225 4.336 4.120 -0.014 0.000 0.299 40 V C -1.750 174.372 176.094 0.047 0.000 1.054 40 V CA -1.424 60.900 62.300 0.041 0.000 1.077 40 V CB 1.043 32.889 31.823 0.038 0.000 0.972 40 V HN 0.656 nan 8.190 nan 0.000 0.484 41 P HA -0.140 nan 4.420 nan 0.000 0.218 41 P C 1.707 179.028 177.300 0.035 0.000 1.150 41 P CA 2.115 65.240 63.100 0.042 0.000 0.841 41 P CB -0.128 31.596 31.700 0.040 0.000 0.784 42 G N -1.714 107.106 108.800 0.033 0.000 2.485 42 G HA2 -0.060 3.892 3.960 -0.014 0.000 0.221 42 G HA3 -0.060 3.892 3.960 -0.014 0.000 0.221 42 G C 1.295 176.209 174.900 0.024 0.000 1.115 42 G CA 1.327 46.443 45.100 0.027 0.000 0.751 42 G HN 0.508 nan 8.290 nan 0.000 0.567 43 G N -1.663 107.154 108.800 0.028 0.000 2.699 43 G HA2 0.065 4.017 3.960 -0.014 0.000 0.198 43 G HA3 0.065 4.017 3.960 -0.014 0.000 0.198 43 G C 0.845 175.757 174.900 0.019 0.000 1.033 43 G CA 0.223 45.336 45.100 0.022 0.000 0.728 43 G HN 1.124 nan 8.290 nan 0.000 0.484 44 G N 0.078 108.892 108.800 0.023 0.000 2.651 44 G HA2 0.569 4.521 3.960 -0.014 0.000 0.260 44 G HA3 0.569 4.521 3.960 -0.014 0.000 0.260 44 G C -0.085 174.841 174.900 0.044 0.000 1.216 44 G CA -0.323 44.792 45.100 0.025 0.000 0.913 44 G HN 0.706 nan 8.290 nan 0.000 0.535 45 L N -0.084 121.170 121.223 0.052 0.000 2.334 45 L HA 0.452 4.784 4.340 -0.014 0.000 0.276 45 L C -0.117 176.832 176.870 0.131 0.000 1.014 45 L CA -0.502 54.397 54.840 0.097 0.000 0.815 45 L CB 1.975 44.090 42.059 0.093 0.000 1.268 45 L HN 0.497 nan 8.230 nan 0.000 0.428 46 E N 1.946 122.239 120.200 0.155 0.000 2.191 46 E HA 0.118 4.460 4.350 -0.014 0.000 0.263 46 E C -1.448 175.306 176.600 0.256 0.000 0.881 46 E CA -0.707 55.797 56.400 0.174 0.000 0.757 46 E CB 1.984 31.744 29.700 0.099 0.000 1.147 46 E HN 0.431 nan 8.360 nan 0.000 0.414 47 W N 5.054 126.449 121.300 0.157 0.000 2.251 47 W HA 0.089 4.741 4.660 -0.013 0.000 0.327 47 W C -0.314 176.324 176.519 0.198 0.000 1.361 47 W CA 0.074 57.548 57.345 0.214 0.000 1.234 47 W CB 0.531 30.107 29.460 0.193 0.000 1.212 47 W HN 0.318 nan 8.180 nan 0.000 0.557 48 V N 5.007 124.601 119.914 -0.535 0.000 2.607 48 V HA 0.440 4.552 4.120 -0.014 0.000 0.228 48 V C 0.876 176.345 176.094 -1.041 0.000 1.106 48 V CA 0.973 62.971 62.300 -0.504 0.000 1.141 48 V CB -1.055 30.792 31.823 0.041 0.000 0.808 48 V HN 0.707 nan 8.190 nan 0.000 0.501 49 A N -0.362 122.015 122.820 -0.738 0.000 2.515 49 A HA 0.799 5.111 4.320 -0.014 0.000 0.296 49 A C -0.635 176.856 177.584 -0.154 0.000 1.094 49 A CA 0.044 51.721 52.037 -0.600 0.000 0.718 49 A CB 1.955 20.789 19.000 -0.275 0.000 1.307 49 A HN 0.420 nan 8.150 nan 0.000 0.408 50 S N 0.736 116.480 115.700 0.074 0.000 2.538 50 S HA 0.772 5.234 4.470 -0.014 0.000 0.288 50 S C -0.742 173.924 174.600 0.110 0.000 1.108 50 S CA -0.457 57.906 58.200 0.273 0.000 0.971 50 S CB 0.906 64.423 63.200 0.529 0.000 1.041 50 S HN 1.208 nan 8.310 nan 0.000 0.483 51 I N 2.430 123.068 120.570 0.114 0.000 3.445 51 I HA 0.641 4.803 4.170 -0.014 0.000 0.303 51 I C -0.134 176.050 176.117 0.112 0.000 1.129 51 I CA -0.811 60.553 61.300 0.107 0.000 0.989 51 I CB 2.242 40.312 38.000 0.117 0.000 1.314 51 I HN 0.861 nan 8.210 nan 0.000 0.488 52 T N 0.171 114.763 114.554 0.062 0.000 2.832 52 T HA 0.296 4.638 4.350 -0.014 0.000 0.296 52 T C 0.318 175.019 174.700 0.001 0.000 0.968 52 T CA 0.125 62.243 62.100 0.029 0.000 1.107 52 T CB 1.014 69.893 68.868 0.018 0.000 0.916 52 T HN 0.732 nan 8.240 nan 0.000 0.517 53 S N 2.254 117.956 115.700 0.004 0.000 3.581 53 S HA -0.224 4.238 4.470 -0.014 0.000 0.354 53 S C 1.005 175.595 174.600 -0.017 0.000 1.059 53 S CA 0.730 58.926 58.200 -0.006 0.000 1.060 53 S CB -2.245 60.943 63.200 -0.020 0.000 0.908 53 S HN 1.371 nan 8.310 nan 0.000 0.475 54 S N -1.763 113.941 115.700 0.006 0.000 3.473 54 S HA -0.276 4.186 4.470 -0.014 0.000 0.339 54 S C 1.418 175.993 174.600 -0.042 0.000 1.148 54 S CA 1.313 59.523 58.200 0.016 0.000 0.969 54 S CB -1.864 61.361 63.200 0.042 0.000 0.936 54 S HN 0.885 nan 8.310 nan 0.000 0.530 55 T N -0.552 113.912 114.554 -0.150 0.000 2.708 55 T HA -0.065 4.277 4.350 -0.014 0.000 0.266 55 T C 0.615 175.036 174.700 -0.465 0.000 1.037 55 T CA 1.459 63.316 62.100 -0.406 0.000 1.146 55 T CB -0.135 68.339 68.868 -0.657 0.000 0.865 55 T HN 0.652 nan 8.240 nan 0.000 0.435 56 Y N 0.416 120.754 120.300 0.063 0.000 2.376 56 Y HA 0.604 5.146 4.550 -0.014 0.000 0.340 56 Y C 0.093 176.040 175.900 0.078 0.000 0.965 56 Y CA -1.394 56.750 58.100 0.073 0.000 1.078 56 Y CB 1.524 40.023 38.460 0.064 0.000 1.193 56 Y HN -0.215 nan 8.280 nan 0.000 0.452 57 R N 2.294 122.938 120.500 0.239 0.000 2.451 57 R HA 0.392 4.724 4.340 -0.014 0.000 0.307 57 R C -1.792 174.570 176.300 0.103 0.000 0.965 57 R CA -0.751 55.425 56.100 0.126 0.000 0.865 57 R CB 1.491 31.897 30.300 0.177 0.000 1.174 57 R HN 0.646 nan 8.270 nan 0.000 0.455 58 D N 1.484 121.880 120.400 -0.007 0.000 2.248 58 D HA 0.374 5.006 4.640 -0.014 0.000 0.246 58 D C -1.030 175.204 176.300 -0.109 0.000 1.027 58 D CA -0.114 53.984 54.000 0.165 0.000 0.853 58 D CB 1.234 42.270 40.800 0.393 0.000 1.243 58 D HN 0.246 nan 8.370 nan 0.000 0.462 59 Y N 0.134 120.581 120.300 0.246 0.000 2.570 59 Y HA 0.635 5.176 4.550 -0.014 0.000 0.345 59 Y C 0.253 176.145 175.900 -0.013 0.000 1.014 59 Y CA -1.537 56.529 58.100 -0.058 0.000 1.063 59 Y CB 1.452 39.892 38.460 -0.032 0.000 1.272 59 Y HN 0.379 nan 8.280 nan 0.000 0.477 60 A N 1.177 123.928 122.820 -0.115 0.000 2.425 60 A HA 0.154 4.466 4.320 -0.014 0.000 0.249 60 A C 0.839 178.467 177.584 0.073 0.000 1.084 60 A CA -0.288 51.792 52.037 0.072 0.000 0.781 60 A CB 0.060 19.026 19.000 -0.055 0.000 1.019 60 A HN 0.924 nan 8.150 nan 0.000 0.490 61 D N 2.165 122.634 120.400 0.115 0.000 2.133 61 D HA -0.255 4.376 4.640 -0.014 0.000 0.192 61 D C 2.133 178.428 176.300 -0.009 0.000 1.001 61 D CA 2.072 56.110 54.000 0.063 0.000 0.844 61 D CB -0.268 40.575 40.800 0.072 0.000 0.944 61 D HN 0.687 nan 8.370 nan 0.000 0.447 62 A N 1.120 123.918 122.820 -0.037 0.000 1.902 62 A HA -0.148 4.163 4.320 -0.014 0.000 0.217 62 A C 2.504 179.970 177.584 -0.197 0.000 1.181 62 A CA 2.132 54.117 52.037 -0.087 0.000 0.623 62 A CB -0.790 18.166 19.000 -0.072 0.000 0.818 62 A HN 0.269 nan 8.150 nan 0.000 0.443 63 V N -2.230 117.489 119.914 -0.325 0.000 3.306 63 V HA 0.137 4.249 4.120 -0.014 0.000 0.264 63 V C 0.820 176.678 176.094 -0.394 0.000 1.149 63 V CA 0.702 62.599 62.300 -0.672 0.000 1.143 63 V CB -0.971 30.147 31.823 -1.174 0.000 0.767 63 V HN 0.373 nan 8.190 nan 0.000 0.476 64 K N 1.138 121.424 120.400 -0.189 0.000 2.448 64 K HA 0.382 4.694 4.320 -0.014 0.000 0.278 64 K C 1.272 177.772 176.600 -0.167 0.000 1.009 64 K CA 0.951 57.145 56.287 -0.156 0.000 0.995 64 K CB 0.271 32.753 32.500 -0.030 0.000 0.917 64 K HN 0.725 nan 8.250 nan 0.000 0.481 65 G N 3.107 111.771 108.800 -0.227 0.000 2.153 65 G HA2 -0.302 3.649 3.960 -0.014 0.000 0.252 65 G HA3 -0.302 3.649 3.960 -0.014 0.000 0.252 65 G C 0.582 175.430 174.900 -0.088 0.000 0.994 65 G CA 0.682 45.694 45.100 -0.147 0.000 0.698 65 G HN 0.771 nan 8.290 nan 0.000 0.521 66 R N -2.079 118.387 120.500 -0.057 0.000 2.646 66 R HA 0.309 4.640 4.340 -0.014 0.000 0.226 66 R C -0.057 176.423 176.300 0.301 0.000 0.928 66 R CA 0.019 56.184 56.100 0.107 0.000 1.010 66 R CB 0.572 30.964 30.300 0.153 0.000 1.516 66 R HN 0.237 nan 8.270 nan 0.000 0.621 67 F N 0.755 120.600 119.950 -0.174 0.000 2.507 67 F HA 0.490 5.009 4.527 -0.013 0.000 0.327 67 F C 0.169 175.873 175.800 -0.160 0.000 1.068 67 F CA -0.970 56.957 58.000 -0.122 0.000 0.965 67 F CB 2.052 41.041 39.000 -0.018 0.000 1.192 67 F HN -0.334 nan 8.300 nan 0.000 0.476 68 T N 1.884 116.537 114.554 0.164 0.000 2.937 68 T HA 0.380 4.721 4.350 -0.014 0.000 0.297 68 T C -1.179 173.675 174.700 0.256 0.000 0.991 68 T CA -0.475 61.756 62.100 0.218 0.000 0.990 68 T CB 1.724 70.631 68.868 0.066 0.000 0.991 68 T HN 0.431 nan 8.240 nan 0.000 0.440 69 V N 3.517 123.668 119.914 0.394 0.000 2.481 69 V HA 0.803 4.915 4.120 -0.014 0.000 0.286 69 V C -0.499 175.738 176.094 0.240 0.000 1.042 69 V CA 0.209 62.659 62.300 0.250 0.000 0.928 69 V CB 1.524 33.445 31.823 0.164 0.000 0.986 69 V HN 0.972 nan 8.190 nan 0.000 0.462 70 S N 5.967 121.833 115.700 0.278 0.000 2.541 70 S HA 0.688 5.149 4.470 -0.014 0.000 0.271 70 S C -1.035 173.760 174.600 0.325 0.000 1.133 70 S CA -0.880 57.478 58.200 0.263 0.000 0.876 70 S CB 1.870 65.200 63.200 0.217 0.000 1.105 70 S HN 0.980 nan 8.310 nan 0.000 0.470 71 R N 0.654 121.303 120.500 0.248 0.000 2.686 71 R HA 0.702 5.034 4.340 -0.014 0.000 0.286 71 R C -2.025 174.403 176.300 0.215 0.000 0.969 71 R CA -0.727 55.504 56.100 0.219 0.000 0.898 71 R CB 1.479 31.860 30.300 0.136 0.000 1.183 71 R HN 0.453 nan 8.270 nan 0.000 0.456 72 D N 1.815 122.346 120.400 0.219 0.000 2.446 72 D HA 0.176 4.807 4.640 -0.014 0.000 0.251 72 D C -0.393 175.955 176.300 0.081 0.000 1.137 72 D CA -0.439 53.681 54.000 0.200 0.000 0.890 72 D CB 1.448 42.463 40.800 0.358 0.000 1.071 72 D HN 0.514 nan 8.370 nan 0.000 0.528 73 D N 2.674 123.102 120.400 0.047 0.000 2.123 73 D HA -0.053 4.579 4.640 -0.014 0.000 0.200 73 D C 2.077 178.358 176.300 -0.032 0.000 0.976 73 D CA 0.653 54.651 54.000 -0.004 0.000 0.831 73 D CB 0.378 41.181 40.800 0.005 0.000 0.974 73 D HN 0.466 nan 8.370 nan 0.000 0.469 74 L N 0.527 121.748 121.223 -0.003 0.000 2.093 74 L HA -0.077 4.255 4.340 -0.014 0.000 0.208 74 L C 1.472 178.320 176.870 -0.037 0.000 1.085 74 L CA 1.001 55.834 54.840 -0.012 0.000 0.755 74 L CB -0.147 41.921 42.059 0.014 0.000 0.904 74 L HN -0.075 nan 8.230 nan 0.000 0.435 75 E N -0.798 119.385 120.200 -0.028 0.000 2.548 75 E HA 0.050 4.391 4.350 -0.014 0.000 0.206 75 E C -0.649 175.672 176.600 -0.466 0.000 1.005 75 E CA -0.053 56.288 56.400 -0.098 0.000 0.951 75 E CB 0.228 30.021 29.700 0.154 0.000 1.035 75 E HN 0.212 nan 8.360 nan 0.000 0.470 76 D N 0.592 120.763 120.400 -0.381 0.000 2.904 76 D HA -0.219 4.412 4.640 -0.014 0.000 0.231 76 D C -0.784 175.050 176.300 -0.776 0.000 1.185 76 D CA 1.099 54.793 54.000 -0.511 0.000 0.783 76 D CB -1.600 38.876 40.800 -0.539 0.000 0.961 76 D HN 0.196 nan 8.370 nan 0.000 0.409 77 F N -1.051 118.829 119.950 -0.116 0.000 2.576 77 F HA 0.550 5.069 4.527 -0.014 0.000 0.313 77 F C 0.317 176.010 175.800 -0.178 0.000 1.078 77 F CA -1.105 56.773 58.000 -0.204 0.000 0.921 77 F CB 1.978 40.809 39.000 -0.280 0.000 1.232 77 F HN -0.232 nan 8.300 nan 0.000 0.459 78 V N 2.518 122.423 119.914 -0.015 0.000 2.588 78 V HA 0.458 4.570 4.120 -0.014 0.000 0.304 78 V C -1.244 174.938 176.094 0.146 0.000 1.042 78 V CA -1.140 61.221 62.300 0.101 0.000 0.877 78 V CB 1.637 33.497 31.823 0.062 0.000 0.996 78 V HN 0.572 nan 8.190 nan 0.000 0.425 79 Y N 3.916 124.444 120.300 0.380 0.000 2.468 79 Y HA 0.794 5.336 4.550 -0.014 0.000 0.342 79 Y C -0.400 175.542 175.900 0.069 0.000 1.021 79 Y CA -0.996 57.245 58.100 0.234 0.000 1.079 79 Y CB 2.147 40.660 38.460 0.088 0.000 1.226 79 Y HN 0.528 nan 8.280 nan 0.000 0.460 80 L N 2.887 124.017 121.223 -0.155 0.000 2.446 80 L HA 0.442 4.774 4.340 -0.014 0.000 0.268 80 L C -0.975 175.640 176.870 -0.425 0.000 0.975 80 L CA -0.293 54.218 54.840 -0.548 0.000 0.848 80 L CB 1.395 42.570 42.059 -1.473 0.000 1.225 80 L HN 0.661 nan 8.230 nan 0.000 0.410 81 Q N 4.449 124.080 119.800 -0.283 0.000 2.212 81 Q HA 0.758 5.089 4.340 -0.014 0.000 0.238 81 Q C -1.120 174.603 176.000 -0.461 0.000 0.955 81 Q CA -0.549 55.086 55.803 -0.280 0.000 0.906 81 Q CB 2.063 30.715 28.738 -0.144 0.000 1.215 81 Q HN 0.574 nan 8.270 nan 0.000 0.478 82 M N 1.475 121.124 119.600 0.082 0.000 2.323 82 M HA 0.316 4.788 4.480 -0.014 0.000 0.278 82 M C -1.349 175.011 176.300 0.100 0.000 1.069 82 M CA -0.336 55.032 55.300 0.112 0.000 0.950 82 M CB 2.169 34.804 32.600 0.057 0.000 1.879 82 M HN 0.490 nan 8.290 nan 0.000 0.491 83 R N 1.031 121.605 120.500 0.122 0.000 2.598 83 R HA 0.527 4.859 4.340 -0.014 0.000 0.279 83 R C 0.932 177.290 176.300 0.096 0.000 0.984 83 R CA -0.600 55.555 56.100 0.091 0.000 0.999 83 R CB 1.909 32.253 30.300 0.074 0.000 1.114 83 R HN 0.525 nan 8.270 nan 0.000 0.493 84 V N 2.109 122.068 119.914 0.075 0.000 2.324 84 V HA -0.295 3.816 4.120 -0.014 0.000 0.250 84 V C 2.294 178.438 176.094 0.082 0.000 1.060 84 V CA 2.183 64.527 62.300 0.073 0.000 1.042 84 V CB -0.677 31.180 31.823 0.057 0.000 0.650 84 V HN 0.842 nan 8.190 nan 0.000 0.450 85 E N 0.097 120.342 120.200 0.075 0.000 2.331 85 E HA -0.276 4.066 4.350 -0.014 0.000 0.199 85 E C 1.152 177.816 176.600 0.107 0.000 1.008 85 E CA 1.499 57.943 56.400 0.074 0.000 0.843 85 E CB -0.545 29.187 29.700 0.053 0.000 0.761 85 E HN 0.574 nan 8.360 nan 0.000 0.507 86 D N 1.434 121.927 120.400 0.155 0.000 2.363 86 D HA -0.010 4.622 4.640 -0.014 0.000 0.226 86 D C -0.071 176.405 176.300 0.293 0.000 1.020 86 D CA 0.491 54.651 54.000 0.267 0.000 0.892 86 D CB -0.090 40.919 40.800 0.350 0.000 0.900 86 D HN 0.070 nan 8.370 nan 0.000 0.531 87 T N 1.370 116.036 114.554 0.187 0.000 2.784 87 T HA 0.455 4.797 4.350 -0.014 0.000 0.291 87 T C 0.240 175.033 174.700 0.155 0.000 0.942 87 T CA -0.041 62.160 62.100 0.168 0.000 1.161 87 T CB 0.862 69.794 68.868 0.106 0.000 0.885 87 T HN 0.129 nan 8.240 nan 0.000 0.534 88 A N 3.733 126.674 122.820 0.203 0.000 2.515 88 A HA 0.649 4.961 4.320 -0.014 0.000 0.292 88 A C -1.378 176.275 177.584 0.115 0.000 1.065 88 A CA -0.962 51.117 52.037 0.070 0.000 0.641 88 A CB 0.695 19.602 19.000 -0.155 0.000 1.306 88 A HN 0.677 nan 8.150 nan 0.000 0.441 89 I N 0.975 121.544 120.570 -0.002 0.000 2.395 89 I HA 0.381 4.543 4.170 -0.014 0.000 0.289 89 I C -1.118 174.878 176.117 -0.202 0.000 1.023 89 I CA -0.003 61.249 61.300 -0.081 0.000 1.350 89 I CB 0.655 38.522 38.000 -0.222 0.000 1.409 89 I HN 0.498 nan 8.210 nan 0.000 0.507 90 Y N 5.994 126.200 120.300 -0.157 0.000 2.331 90 Y HA 0.467 5.008 4.550 -0.014 0.000 0.338 90 Y C -0.684 175.227 175.900 0.018 0.000 0.992 90 Y CA -0.556 57.584 58.100 0.065 0.000 1.121 90 Y CB 0.827 39.415 38.460 0.214 0.000 1.184 90 Y HN 0.335 nan 8.280 nan 0.000 0.469 91 Y N 1.865 122.438 120.300 0.455 0.000 2.377 91 Y HA 0.515 5.057 4.550 -0.013 0.000 0.339 91 Y C 0.125 176.088 175.900 0.104 0.000 1.011 91 Y CA -1.422 56.879 58.100 0.336 0.000 1.093 91 Y CB 1.165 39.937 38.460 0.520 0.000 1.201 91 Y HN 0.667 nan 8.280 nan 0.000 0.455 92 c N 1.094 119.627 118.600 -0.112 0.000 2.329 92 c HA 1.003 5.564 4.570 -0.014 0.000 0.329 92 c C 0.157 173.971 174.090 -0.461 0.000 1.275 92 c CA -0.596 55.324 56.329 -0.683 0.000 1.726 92 c CB -0.334 41.419 42.510 -1.261 0.000 2.291 92 c HN 1.009 nan 8.230 nan 0.000 0.514 93 A N 3.753 126.178 122.820 -0.659 0.000 2.437 93 A HA 0.964 5.276 4.320 -0.014 0.000 0.292 93 A C -0.661 176.465 177.584 -0.765 0.000 1.173 93 A CA -0.901 50.622 52.037 -0.857 0.000 0.785 93 A CB 1.394 19.476 19.000 -1.529 0.000 1.351 93 A HN 1.056 nan 8.150 nan 0.000 0.431 94 R N 0.712 120.772 120.500 -0.734 0.000 2.575 94 R HA 0.388 4.719 4.340 -0.014 0.000 0.293 94 R C -1.235 174.806 176.300 -0.433 0.000 0.983 94 R CA -0.532 55.240 56.100 -0.547 0.000 0.887 94 R CB 1.231 31.192 30.300 -0.565 0.000 1.184 94 R HN 0.691 nan 8.270 nan 0.000 0.445 95 K N 2.373 122.615 120.400 -0.263 0.000 2.349 95 K HA 0.308 4.620 4.320 -0.014 0.000 0.289 95 K C -0.266 176.346 176.600 0.021 0.000 1.064 95 K CA 0.136 56.416 56.287 -0.012 0.000 0.947 95 K CB 1.434 33.970 32.500 0.060 0.000 1.007 95 K HN 0.812 nan 8.250 nan 0.000 0.478 96 G N 0.457 109.266 108.800 0.015 0.000 2.623 96 G HA2 0.470 4.422 3.960 -0.014 0.000 0.290 96 G HA3 0.470 4.422 3.960 -0.014 0.000 0.290 96 G C -1.476 173.435 174.900 0.019 0.000 1.437 96 G CA -0.344 44.772 45.100 0.027 0.000 0.798 96 G HN 0.432 nan 8.290 nan 0.000 0.488 97 S N -1.847 113.870 115.700 0.029 0.000 2.672 97 S HA 0.442 4.903 4.470 -0.014 0.000 0.271 97 S C -0.111 174.497 174.600 0.013 0.000 1.171 97 S CA -0.280 57.929 58.200 0.014 0.000 0.817 97 S CB 1.462 64.673 63.200 0.018 0.000 1.150 97 S HN 0.464 nan 8.310 nan 0.000 0.478 98 D N 0.820 121.223 120.400 0.006 0.000 2.144 98 D HA -0.033 4.599 4.640 -0.014 0.000 0.199 98 D C 1.360 177.666 176.300 0.009 0.000 0.984 98 D CA 0.967 54.970 54.000 0.005 0.000 0.834 98 D CB 0.072 40.873 40.800 0.002 0.000 0.955 98 D HN 0.409 nan 8.370 nan 0.000 0.465 99 R N -0.338 120.168 120.500 0.009 0.000 2.549 99 R HA 0.039 4.371 4.340 -0.014 0.000 0.344 99 R C -0.227 176.079 176.300 0.010 0.000 0.979 99 R CA -0.290 55.814 56.100 0.007 0.000 1.140 99 R CB 0.338 30.641 30.300 0.004 0.000 1.377 99 R HN -0.172 nan 8.270 nan 0.000 0.541 100 F N 3.367 123.287 119.950 -0.049 0.000 2.662 100 F HA 0.052 4.570 4.527 -0.014 0.000 0.343 100 F C 1.175 176.921 175.800 -0.090 0.000 1.302 100 F CA -0.894 56.983 58.000 -0.206 0.000 1.142 100 F CB -0.087 38.663 39.000 -0.416 0.000 1.524 100 F HN 0.174 nan 8.300 nan 0.000 0.668 101 D N 0.702 121.134 120.400 0.055 0.000 2.264 101 D HA -0.013 4.619 4.640 -0.014 0.000 0.208 101 D C 0.480 176.788 176.300 0.014 0.000 0.966 101 D CA 0.570 54.594 54.000 0.040 0.000 0.864 101 D CB 0.208 40.989 40.800 -0.031 0.000 0.933 101 D HN 0.265 nan 8.370 nan 0.000 0.499 102 A N -0.751 121.984 122.820 -0.141 0.000 2.374 102 A HA 0.585 4.896 4.320 -0.014 0.000 0.305 102 A C -1.720 175.728 177.584 -0.227 0.000 1.053 102 A CA -0.902 51.052 52.037 -0.138 0.000 0.726 102 A CB 1.102 19.897 19.000 -0.342 0.000 1.229 102 A HN 0.139 nan 8.150 nan 0.000 0.431 103 W N 0.968 122.235 121.300 -0.054 0.000 2.962 103 W HA 0.627 5.278 4.660 -0.014 0.000 0.341 103 W C 0.585 177.121 176.519 0.027 0.000 1.155 103 W CA -0.191 57.149 57.345 -0.008 0.000 1.165 103 W CB 1.928 31.395 29.460 0.012 0.000 1.435 103 W HN 1.013 nan 8.180 nan 0.000 0.546 104 G N 1.288 110.265 108.800 0.296 0.000 2.547 104 G HA2 0.430 4.381 3.960 -0.014 0.000 0.291 104 G HA3 0.430 4.381 3.960 -0.014 0.000 0.291 104 G C -1.711 173.370 174.900 0.300 0.000 1.211 104 G CA -1.077 44.153 45.100 0.216 0.000 0.950 104 G HN 0.285 nan 8.290 nan 0.000 0.504 105 P HA 0.127 nan 4.420 nan 0.000 0.222 105 P C 0.793 178.199 177.300 0.177 0.000 1.153 105 P CA 1.305 64.519 63.100 0.190 0.000 0.798 105 P CB 0.266 32.033 31.700 0.113 0.000 0.796 106 G N -1.233 107.619 108.800 0.087 0.000 2.906 106 G HA2 -0.020 3.932 3.960 -0.014 0.000 0.686 106 G HA3 -0.020 3.932 3.960 -0.014 0.000 0.686 106 G C -1.036 173.829 174.900 -0.058 0.000 1.170 106 G CA -0.546 44.461 45.100 -0.156 0.000 0.775 106 G HN 0.269 nan 8.290 nan 0.000 0.630 107 T N 0.690 115.238 114.554 -0.010 0.000 2.797 107 T HA 0.604 4.946 4.350 -0.014 0.000 0.279 107 T C 0.418 175.151 174.700 0.055 0.000 0.991 107 T CA -0.262 61.862 62.100 0.041 0.000 0.979 107 T CB 1.239 70.152 68.868 0.075 0.000 0.943 107 T HN 1.185 nan 8.240 nan 0.000 0.444 108 V N 5.794 125.730 119.914 0.037 0.000 2.461 108 V HA 0.425 4.537 4.120 -0.014 0.000 0.275 108 V C 0.016 176.144 176.094 0.057 0.000 1.047 108 V CA -0.512 61.823 62.300 0.058 0.000 0.955 108 V CB 1.216 33.060 31.823 0.035 0.000 0.988 108 V HN 0.684 nan 8.190 nan 0.000 0.471 109 V N 4.443 124.426 119.914 0.114 0.000 2.409 109 V HA 0.540 4.652 4.120 -0.014 0.000 0.291 109 V C 0.032 176.185 176.094 0.099 0.000 1.020 109 V CA -0.362 61.972 62.300 0.057 0.000 0.848 109 V CB 2.071 33.860 31.823 -0.056 0.000 0.990 109 V HN 0.991 nan 8.190 nan 0.000 0.430 110 T N 3.153 117.736 114.554 0.049 0.000 2.847 110 T HA 0.541 4.883 4.350 -0.014 0.000 0.291 110 T C -0.494 174.231 174.700 0.042 0.000 0.998 110 T CA -0.577 61.555 62.100 0.053 0.000 0.967 110 T CB 1.472 70.361 68.868 0.035 0.000 0.954 110 T HN 0.280 nan 8.240 nan 0.000 0.441 111 V N 3.095 123.046 119.914 0.061 0.000 2.348 111 V HA 0.334 4.446 4.120 -0.014 0.000 0.270 111 V C 0.550 176.676 176.094 0.053 0.000 1.037 111 V CA -0.780 61.554 62.300 0.057 0.000 0.872 111 V CB 0.773 32.642 31.823 0.076 0.000 1.002 111 V HN 1.001 nan 8.190 nan 0.000 0.464 112 S N 7.243 122.971 115.700 0.047 0.000 2.549 112 S HA 0.216 4.678 4.470 -0.014 0.000 0.279 112 S C -1.431 173.203 174.600 0.057 0.000 1.321 112 S CA -0.723 57.505 58.200 0.046 0.000 1.054 112 S CB 1.250 64.475 63.200 0.041 0.000 0.899 112 S HN 0.604 nan 8.310 nan 0.000 0.497 113 P HA -0.036 nan 4.420 nan 0.000 0.213 113 P C 0.104 177.441 177.300 0.061 0.000 1.170 113 P CA 0.882 64.013 63.100 0.052 0.000 0.898 113 P CB 0.003 31.729 31.700 0.045 0.000 0.787 114 A N -0.144 122.717 122.820 0.068 0.000 2.444 114 A HA 0.176 4.488 4.320 -0.014 0.000 0.273 114 A C 1.686 179.338 177.584 0.113 0.000 1.136 114 A CA 0.259 52.346 52.037 0.083 0.000 0.799 114 A CB -0.297 18.755 19.000 0.088 0.000 1.081 114 A HN 0.088 nan 8.150 nan 0.000 0.509 115 S N 1.503 117.263 115.700 0.099 0.000 2.481 115 S HA 0.029 4.491 4.470 -0.014 0.000 0.231 115 S C 0.982 175.668 174.600 0.143 0.000 0.996 115 S CA 1.312 59.578 58.200 0.110 0.000 0.942 115 S CB -0.342 62.892 63.200 0.057 0.000 0.768 115 S HN 1.181 nan 8.310 nan 0.000 0.520 116 T N -0.792 113.852 114.554 0.149 0.000 2.883 116 T HA 0.686 5.027 4.350 -0.014 0.000 0.296 116 T C -1.242 173.599 174.700 0.235 0.000 1.117 116 T CA -0.944 61.270 62.100 0.191 0.000 1.006 116 T CB 2.074 70.999 68.868 0.096 0.000 1.191 116 T HN 0.093 nan 8.240 nan 0.000 0.508 117 K N 0.460 121.051 120.400 0.320 0.000 2.482 117 K HA 0.660 4.972 4.320 -0.014 0.000 0.251 117 K C -0.003 176.770 176.600 0.288 0.000 0.936 117 K CA -0.413 56.034 56.287 0.267 0.000 0.791 117 K CB 1.658 34.309 32.500 0.252 0.000 1.213 117 K HN 1.046 nan 8.250 nan 0.000 0.428 118 G N 4.292 113.215 108.800 0.205 0.000 2.415 118 G HA2 0.399 4.350 3.960 -0.014 0.000 0.269 118 G HA3 0.399 4.350 3.960 -0.014 0.000 0.269 118 G C -2.327 172.619 174.900 0.076 0.000 1.209 118 G CA -1.229 43.969 45.100 0.163 0.000 0.835 118 G HN 0.537 nan 8.290 nan 0.000 0.534 119 P HA 0.304 nan 4.420 nan 0.000 0.279 119 P C -0.450 176.829 177.300 -0.035 0.000 1.282 119 P CA -0.489 62.626 63.100 0.025 0.000 0.788 119 P CB 1.139 32.813 31.700 -0.044 0.000 1.139 120 S N -0.770 114.891 115.700 -0.064 0.000 2.502 120 S HA 0.448 4.910 4.470 -0.014 0.000 0.304 120 S C -0.475 173.863 174.600 -0.437 0.000 1.097 120 S CA -0.609 57.433 58.200 -0.264 0.000 1.045 120 S CB 1.079 64.180 63.200 -0.166 0.000 1.019 120 S HN 0.169 nan 8.310 nan 0.000 0.481 121 V N 4.251 123.800 119.914 -0.608 0.000 2.384 121 V HA 0.565 4.676 4.120 -0.014 0.000 0.287 121 V C -1.218 174.482 176.094 -0.657 0.000 1.020 121 V CA -0.512 61.512 62.300 -0.461 0.000 0.850 121 V CB 0.495 32.175 31.823 -0.238 0.000 0.987 121 V HN 0.755 nan 8.190 nan 0.000 0.436 122 F N 5.978 125.952 119.950 0.041 0.000 2.532 122 F HA 0.658 5.179 4.527 -0.009 0.000 0.321 122 F C -2.198 173.642 175.800 0.066 0.000 1.089 122 F CA -2.870 55.158 58.000 0.047 0.000 0.926 122 F CB 2.132 41.158 39.000 0.044 0.000 1.168 122 F HN 0.280 nan 8.300 nan 0.000 0.459 123 P HA 0.271 nan 4.420 nan 0.000 0.279 123 P C -0.917 176.493 177.300 0.183 0.000 1.239 123 P CA -0.213 63.008 63.100 0.202 0.000 0.789 123 P CB 1.295 33.096 31.700 0.168 0.000 0.933 124 L N 2.319 123.650 121.223 0.179 0.000 2.360 124 L HA 0.457 4.789 4.340 -0.014 0.000 0.265 124 L C 0.823 177.751 176.870 0.096 0.000 1.066 124 L CA -0.778 54.139 54.840 0.128 0.000 0.929 124 L CB 0.562 42.701 42.059 0.133 0.000 1.306 124 L HN 0.359 nan 8.230 nan 0.000 0.434 125 A N 4.465 127.332 122.820 0.078 0.000 2.401 125 A HA 0.692 5.003 4.320 -0.014 0.000 0.259 125 A C -2.148 175.452 177.584 0.027 0.000 1.103 125 A CA -0.890 51.181 52.037 0.057 0.000 0.789 125 A CB -0.133 18.903 19.000 0.060 0.000 1.035 125 A HN 0.389 nan 8.150 nan 0.000 0.491 126 P HA 0.652 nan 4.420 nan 0.000 0.280 126 P C -0.500 176.802 177.300 0.003 0.000 1.272 126 P CA -0.367 62.728 63.100 -0.007 0.000 0.819 126 P CB 1.445 33.125 31.700 -0.033 0.000 1.122 135 G N 1.942 110.735 108.800 -0.011 0.000 2.471 135 G HA2 0.423 4.375 3.960 -0.014 0.000 0.211 135 G HA3 0.423 4.375 3.960 -0.014 0.000 0.211 135 G C 0.962 175.858 174.900 -0.008 0.000 1.194 135 G CA 0.554 45.649 45.100 -0.008 0.000 0.816 135 G HN 1.142 nan 8.290 nan 0.000 0.545 136 G N -1.114 107.680 108.800 -0.009 0.000 2.739 136 G HA2 0.300 4.252 3.960 -0.014 0.000 0.200 136 G HA3 0.300 4.252 3.960 -0.014 0.000 0.200 136 G C 0.266 175.158 174.900 -0.013 0.000 1.069 136 G CA 0.506 45.601 45.100 -0.008 0.000 0.768 136 G HN 0.318 nan 8.290 nan 0.000 0.565 137 T N 1.655 116.197 114.554 -0.020 0.000 2.772 137 T HA 0.692 5.034 4.350 -0.014 0.000 0.288 137 T C -0.057 174.617 174.700 -0.044 0.000 0.994 137 T CA -0.211 61.869 62.100 -0.033 0.000 0.951 137 T CB 1.750 70.599 68.868 -0.032 0.000 0.933 137 T HN 0.358 nan 8.240 nan 0.000 0.447 138 A N 2.742 125.524 122.820 -0.062 0.000 2.295 138 A HA 0.911 5.223 4.320 -0.014 0.000 0.318 138 A C 0.104 177.618 177.584 -0.117 0.000 1.134 138 A CA -0.810 51.182 52.037 -0.074 0.000 0.827 138 A CB 0.620 19.578 19.000 -0.071 0.000 1.136 138 A HN 1.011 nan 8.150 nan 0.000 0.493 139 A N 0.725 123.483 122.820 -0.103 0.000 2.355 139 A HA 0.778 5.090 4.320 -0.014 0.000 0.324 139 A C -0.750 176.753 177.584 -0.136 0.000 1.117 139 A CA -0.483 51.476 52.037 -0.131 0.000 0.785 139 A CB 0.647 19.606 19.000 -0.068 0.000 1.254 139 A HN 1.536 nan 8.150 nan 0.000 0.453 140 L N -0.476 120.624 121.223 -0.206 0.000 2.341 140 L HA 1.073 5.405 4.340 -0.014 0.000 0.254 140 L C 0.208 177.005 176.870 -0.121 0.000 1.040 140 L CA -0.237 54.512 54.840 -0.152 0.000 0.837 140 L CB 1.304 43.241 42.059 -0.204 0.000 1.425 140 L HN 1.177 nan 8.230 nan 0.000 0.414 141 G N -1.639 107.224 108.800 0.105 0.000 2.554 141 G HA2 0.582 4.534 3.960 -0.014 0.000 0.306 141 G HA3 0.582 4.534 3.960 -0.014 0.000 0.306 141 G C -2.086 173.105 174.900 0.485 0.000 1.320 141 G CA -0.510 44.808 45.100 0.363 0.000 0.800 141 G HN 0.752 nan 8.290 nan 0.000 0.481 142 c N -0.351 118.518 118.600 0.449 0.000 2.535 142 c HA 0.668 5.230 4.570 -0.014 0.000 0.319 142 c C -0.546 173.667 174.090 0.205 0.000 1.171 142 c CA -0.542 55.936 56.329 0.249 0.000 1.394 142 c CB 0.603 43.155 42.510 0.071 0.000 1.990 142 c HN 0.767 nan 8.230 nan 0.000 0.466 143 L N 5.197 126.535 121.223 0.192 0.000 2.262 143 L HA 0.630 4.962 4.340 -0.014 0.000 0.288 143 L C -0.516 176.455 176.870 0.169 0.000 1.035 143 L CA 0.258 55.220 54.840 0.202 0.000 0.820 143 L CB 0.994 43.200 42.059 0.244 0.000 1.204 143 L HN 0.504 nan 8.230 nan 0.000 0.424 144 V N 6.100 126.109 119.914 0.159 0.000 2.288 144 V HA 0.374 4.486 4.120 -0.014 0.000 0.266 144 V C 0.221 176.470 176.094 0.257 0.000 1.048 144 V CA -0.538 61.848 62.300 0.143 0.000 0.842 144 V CB 0.475 32.350 31.823 0.088 0.000 1.064 144 V HN 0.701 nan 8.190 nan 0.000 0.472 145 K N 3.046 123.578 120.400 0.219 0.000 2.207 145 K HA 0.369 4.681 4.320 -0.014 0.000 0.255 145 K C -0.672 176.037 176.600 0.181 0.000 0.941 145 K CA -0.567 55.846 56.287 0.210 0.000 0.825 145 K CB 1.046 33.700 32.500 0.258 0.000 1.119 145 K HN 0.680 nan 8.250 nan 0.000 0.430 146 D N 2.565 123.016 120.400 0.085 0.000 3.133 146 D HA -0.228 4.403 4.640 -0.014 0.000 0.239 146 D C -1.186 175.186 176.300 0.119 0.000 1.136 146 D CA 1.191 55.221 54.000 0.049 0.000 0.898 146 D CB -1.292 39.550 40.800 0.069 0.000 0.959 146 D HN 0.518 nan 8.370 nan 0.000 0.415 147 Y N -1.421 118.927 120.300 0.079 0.000 2.581 147 Y HA 0.791 5.333 4.550 -0.013 0.000 0.345 147 Y C -1.493 174.565 175.900 0.264 0.000 1.036 147 Y CA -1.670 56.452 58.100 0.036 0.000 1.042 147 Y CB 1.709 40.018 38.460 -0.252 0.000 1.289 147 Y HN -0.033 nan 8.280 nan 0.000 0.471 148 F N 4.255 124.374 119.950 0.281 0.000 2.605 148 F HA 0.699 5.218 4.527 -0.013 0.000 0.320 148 F C -2.982 173.027 175.800 0.348 0.000 1.159 148 F CA -2.351 55.822 58.000 0.288 0.000 0.999 148 F CB 2.515 41.631 39.000 0.193 0.000 1.258 148 F HN 0.443 nan 8.300 nan 0.000 0.464 149 P HA 0.301 nan 4.420 nan 0.000 0.338 149 P C -1.006 176.250 177.300 -0.073 0.000 1.273 149 P CA -0.363 62.412 63.100 -0.543 0.000 0.778 149 P CB 1.245 32.426 31.700 -0.866 0.000 1.452 150 E N 0.113 120.099 120.200 -0.356 0.000 2.390 150 E HA 0.241 4.582 4.350 -0.014 0.000 0.261 150 E C -1.749 174.796 176.600 -0.092 0.000 1.076 150 E CA -1.013 55.267 56.400 -0.200 0.000 0.905 150 E CB -0.064 29.412 29.700 -0.374 0.000 0.984 150 E HN 0.406 nan 8.360 nan 0.000 0.427 151 P HA 0.396 nan 4.420 nan 0.000 0.292 151 P C -1.140 176.156 177.300 -0.008 0.000 1.304 151 P CA -0.642 62.451 63.100 -0.012 0.000 0.848 151 P CB 1.291 32.971 31.700 -0.033 0.000 1.260 152 V N 0.004 119.869 119.914 -0.082 0.000 2.686 152 V HA 0.453 4.565 4.120 -0.014 0.000 0.306 152 V C -0.178 175.859 176.094 -0.096 0.000 1.065 152 V CA -0.418 61.775 62.300 -0.178 0.000 0.894 152 V CB 2.062 33.572 31.823 -0.521 0.000 1.004 152 V HN 0.846 nan 8.190 nan 0.000 0.424 153 T N 2.250 116.750 114.554 -0.089 0.000 2.823 153 T HA 0.872 5.213 4.350 -0.014 0.000 0.279 153 T C -0.520 174.125 174.700 -0.092 0.000 0.998 153 T CA -0.617 61.442 62.100 -0.068 0.000 0.994 153 T CB 1.810 70.643 68.868 -0.057 0.000 0.960 153 T HN 0.329 nan 8.240 nan 0.000 0.448 163 S N -0.559 115.165 115.700 0.040 0.000 3.358 163 S HA -0.236 4.225 4.470 -0.014 0.000 0.309 163 S C 1.331 175.941 174.600 0.017 0.000 1.247 163 S CA 1.607 59.812 58.200 0.007 0.000 0.961 163 S CB -1.305 61.895 63.200 -0.001 0.000 1.074 163 S HN 0.997 nan 8.310 nan 0.000 0.625 164 G N -0.764 108.063 108.800 0.045 0.000 2.255 164 G HA2 0.052 4.003 3.960 -0.014 0.000 0.196 164 G HA3 0.052 4.003 3.960 -0.014 0.000 0.196 164 G C 0.847 175.781 174.900 0.057 0.000 0.998 164 G CA 0.888 46.015 45.100 0.045 0.000 0.656 164 G HN 1.465 nan 8.290 nan 0.000 0.490 165 A N -0.298 122.561 122.820 0.064 0.000 1.877 165 A HA 0.410 4.722 4.320 -0.014 0.000 0.216 165 A C 1.349 178.977 177.584 0.074 0.000 1.186 165 A CA 1.767 53.839 52.037 0.057 0.000 0.620 165 A CB -0.172 18.857 19.000 0.048 0.000 0.822 165 A HN 1.208 nan 8.150 nan 0.000 0.443 166 L N 1.545 122.843 121.223 0.125 0.000 2.295 166 L HA 0.341 4.673 4.340 -0.014 0.000 0.288 166 L C 1.119 178.062 176.870 0.122 0.000 1.079 166 L CA 1.142 56.062 54.840 0.134 0.000 0.830 166 L CB 0.561 42.747 42.059 0.211 0.000 1.200 166 L HN 0.444 nan 8.230 nan 0.000 0.438 167 T N -0.903 113.684 114.554 0.055 0.000 3.075 167 T HA 0.172 4.513 4.350 -0.014 0.000 0.251 167 T C 0.874 175.558 174.700 -0.026 0.000 0.979 167 T CA 0.079 62.197 62.100 0.030 0.000 1.033 167 T CB -0.124 68.755 68.868 0.018 0.000 1.104 167 T HN 0.398 nan 8.240 nan 0.000 0.473 168 S N 1.073 116.751 115.700 -0.036 0.000 2.505 168 S HA 0.563 5.024 4.470 -0.014 0.000 0.276 168 S C 0.708 175.242 174.600 -0.111 0.000 1.274 168 S CA 0.673 58.831 58.200 -0.070 0.000 1.053 168 S CB -0.392 62.781 63.200 -0.045 0.000 0.919 168 S HN 1.249 nan 8.310 nan 0.000 0.490 172 H N 2.005 121.038 119.070 -0.062 0.000 3.013 172 H HA 0.539 5.087 4.556 -0.013 0.000 0.326 172 H C -0.770 174.436 175.328 -0.204 0.000 0.973 172 H CA -0.343 55.569 56.048 -0.225 0.000 1.369 172 H CB 2.269 31.814 29.762 -0.362 0.000 1.598 172 H HN 0.628 nan 8.280 nan 0.000 0.518 173 T N 5.113 119.630 114.554 -0.062 0.000 2.788 173 T HA 0.302 4.643 4.350 -0.014 0.000 0.296 173 T C 0.389 175.048 174.700 -0.068 0.000 1.009 173 T CA -0.518 61.602 62.100 0.033 0.000 0.949 173 T CB 0.134 69.052 68.868 0.084 0.000 0.946 173 T HN 0.163 nan 8.240 nan 0.000 0.453 174 F N 3.435 123.461 119.950 0.126 0.000 2.410 174 F HA 0.359 4.881 4.527 -0.009 0.000 0.334 174 F C -1.593 174.263 175.800 0.093 0.000 1.134 174 F CA -2.191 55.865 58.000 0.094 0.000 1.227 174 F CB 0.050 39.097 39.000 0.080 0.000 1.194 174 F HN 0.335 nan 8.300 nan 0.000 0.571 175 P HA 0.117 nan 4.420 nan 0.000 0.266 175 P C -0.844 176.584 177.300 0.212 0.000 1.195 175 P CA -0.206 63.008 63.100 0.190 0.000 0.768 175 P CB 0.408 32.199 31.700 0.153 0.000 0.838 176 A N 2.873 125.819 122.820 0.210 0.000 2.406 176 A HA 0.356 4.667 4.320 -0.014 0.000 0.243 176 A C -0.219 177.501 177.584 0.226 0.000 1.082 176 A CA -0.021 52.167 52.037 0.252 0.000 0.786 176 A CB 0.208 19.396 19.000 0.314 0.000 1.029 176 A HN 0.406 nan 8.150 nan 0.000 0.495 177 V N 2.154 122.174 119.914 0.176 0.000 2.531 177 V HA 0.321 4.433 4.120 -0.014 0.000 0.301 177 V C -0.664 175.383 176.094 -0.079 0.000 1.034 177 V CA -0.535 61.804 62.300 0.065 0.000 0.865 177 V CB 1.541 33.381 31.823 0.028 0.000 0.995 177 V HN 0.834 nan 8.190 nan 0.000 0.424 178 L N 6.778 127.883 121.223 -0.196 0.000 2.319 178 L HA 0.439 4.771 4.340 -0.014 0.000 0.280 178 L C 0.383 177.089 176.870 -0.273 0.000 1.099 178 L CA 0.567 55.125 54.840 -0.470 0.000 0.828 178 L CB 1.021 42.784 42.059 -0.494 0.000 1.150 178 L HN 0.808 nan 8.230 nan 0.000 0.442 179 Q N 3.059 122.691 119.800 -0.280 0.000 2.195 179 Q HA 0.527 4.859 4.340 -0.014 0.000 0.250 179 Q C -0.137 175.760 176.000 -0.171 0.000 0.988 179 Q CA -0.944 54.752 55.803 -0.178 0.000 0.911 179 Q CB 0.896 29.554 28.738 -0.134 0.000 1.258 179 Q HN 0.638 nan 8.270 nan 0.000 0.475 183 G N 1.471 110.132 108.800 -0.230 0.000 2.182 183 G HA2 -0.198 3.754 3.960 -0.014 0.000 0.248 183 G HA3 -0.198 3.754 3.960 -0.014 0.000 0.248 183 G C -0.284 174.374 174.900 -0.403 0.000 1.042 183 G CA 0.499 45.407 45.100 -0.321 0.000 0.775 183 G HN 0.738 nan 8.290 nan 0.000 0.501 184 L N -0.956 120.071 121.223 -0.326 0.000 2.342 184 L HA 0.696 5.028 4.340 -0.014 0.000 0.271 184 L C 0.205 176.856 176.870 -0.366 0.000 1.008 184 L CA -1.568 53.127 54.840 -0.242 0.000 0.818 184 L CB 1.445 43.422 42.059 -0.138 0.000 1.296 184 L HN 0.121 nan 8.230 nan 0.000 0.427 185 Y N 0.413 120.497 120.300 -0.360 0.000 2.335 185 Y HA 0.513 5.055 4.550 -0.012 0.000 0.323 185 Y C 0.452 175.999 175.900 -0.590 0.000 1.224 185 Y CA -0.000 57.784 58.100 -0.526 0.000 1.241 185 Y CB 1.941 39.959 38.460 -0.737 0.000 1.235 185 Y HN 0.425 nan 8.280 nan 0.000 0.492 186 S N 3.426 119.055 115.700 -0.117 0.000 2.536 186 S HA 0.792 5.254 4.470 -0.014 0.000 0.271 186 S C -1.604 173.089 174.600 0.154 0.000 1.134 186 S CA -0.716 57.509 58.200 0.041 0.000 0.897 186 S CB 0.646 63.864 63.200 0.030 0.000 1.094 186 S HN 0.690 nan 8.310 nan 0.000 0.473 187 L N 1.840 123.208 121.223 0.242 0.000 2.568 187 L HA 0.987 5.319 4.340 -0.014 0.000 0.257 187 L C -1.251 175.754 176.870 0.225 0.000 1.024 187 L CA -0.676 54.309 54.840 0.241 0.000 0.854 187 L CB 2.040 44.274 42.059 0.291 0.000 1.460 187 L HN 0.656 nan 8.230 nan 0.000 0.409 188 S N 0.465 116.314 115.700 0.249 0.000 2.538 188 S HA 0.722 5.184 4.470 -0.014 0.000 0.288 188 S C -0.780 174.075 174.600 0.425 0.000 1.108 188 S CA -0.608 57.752 58.200 0.267 0.000 0.971 188 S CB 1.664 64.962 63.200 0.164 0.000 1.041 188 S HN 0.803 nan 8.310 nan 0.000 0.483 189 S N 1.718 117.651 115.700 0.388 0.000 2.552 189 S HA 0.735 5.197 4.470 -0.014 0.000 0.314 189 S C -0.355 174.588 174.600 0.572 0.000 1.099 189 S CA -0.497 57.979 58.200 0.461 0.000 1.070 189 S CB 0.455 63.874 63.200 0.364 0.000 0.998 189 S HN 1.429 nan 8.310 nan 0.000 0.474 190 V N 2.552 122.734 119.914 0.446 0.000 3.046 190 V HA 1.004 5.116 4.120 -0.014 0.000 0.316 190 V C -0.665 175.370 176.094 -0.099 0.000 1.104 190 V CA -0.726 61.694 62.300 0.199 0.000 1.006 190 V CB 1.626 33.585 31.823 0.226 0.000 1.058 190 V HN 0.696 nan 8.190 nan 0.000 0.440 191 V N 1.673 121.353 119.914 -0.391 0.000 2.817 191 V HA 0.666 4.777 4.120 -0.014 0.000 0.303 191 V C -0.190 175.683 176.094 -0.368 0.000 1.151 191 V CA 0.383 62.395 62.300 -0.481 0.000 0.929 191 V CB 2.560 33.874 31.823 -0.848 0.000 1.030 191 V HN 1.348 nan 8.190 nan 0.000 0.427 192 T N 4.515 118.931 114.554 -0.231 0.000 2.743 192 T HA 0.669 5.010 4.350 -0.014 0.000 0.293 192 T C -0.249 174.334 174.700 -0.194 0.000 0.945 192 T CA -0.292 61.704 62.100 -0.173 0.000 1.030 192 T CB 1.005 69.824 68.868 -0.082 0.000 0.912 192 T HN 1.366 nan 8.240 nan 0.000 0.483 193 V N 0.132 119.915 119.914 -0.218 0.000 2.823 193 V HA 0.760 4.872 4.120 -0.014 0.000 0.312 193 V C -3.145 172.893 176.094 -0.094 0.000 1.072 193 V CA -3.518 58.673 62.300 -0.180 0.000 0.937 193 V CB 1.728 33.334 31.823 -0.361 0.000 1.013 193 V HN 0.519 nan 8.190 nan 0.000 0.430 194 P HA 0.192 nan 4.420 nan 0.000 0.267 194 P C 1.048 178.345 177.300 -0.004 0.000 1.205 194 P CA 0.354 63.447 63.100 -0.013 0.000 0.765 194 P CB 0.982 32.686 31.700 0.008 0.000 0.828 195 S N 1.503 117.196 115.700 -0.011 0.000 2.402 195 S HA -0.207 4.255 4.470 -0.014 0.000 0.233 195 S C 1.678 176.288 174.600 0.017 0.000 1.030 195 S CA 1.799 59.996 58.200 -0.004 0.000 1.003 195 S CB -1.419 61.776 63.200 -0.008 0.000 0.813 195 S HN 0.502 nan 8.310 nan 0.000 0.477 196 S N 3.149 118.861 115.700 0.020 0.000 2.359 196 S HA -0.138 4.324 4.470 -0.014 0.000 0.224 196 S C 2.082 176.707 174.600 0.042 0.000 1.035 196 S CA 1.298 59.514 58.200 0.025 0.000 1.018 196 S CB -1.173 62.038 63.200 0.019 0.000 0.876 196 S HN 0.854 nan 8.310 nan 0.000 0.448 197 S N 1.843 117.579 115.700 0.061 0.000 2.595 197 S HA 0.150 4.611 4.470 -0.014 0.000 0.235 197 S C 1.491 176.179 174.600 0.146 0.000 0.974 197 S CA 0.156 58.412 58.200 0.093 0.000 0.942 197 S CB -0.853 62.419 63.200 0.121 0.000 0.766 197 S HN 0.423 nan 8.310 nan 0.000 0.536 198 L N 1.132 122.430 121.223 0.126 0.000 1.976 198 L HA 0.025 4.357 4.340 -0.014 0.000 0.209 198 L C 3.023 179.966 176.870 0.120 0.000 1.071 198 L CA 1.497 56.428 54.840 0.151 0.000 0.746 198 L CB -1.255 40.855 42.059 0.086 0.000 0.890 198 L HN 0.524 nan 8.230 nan 0.000 0.432 199 G N -0.686 108.157 108.800 0.071 0.000 2.418 199 G HA2 -0.190 3.762 3.960 -0.014 0.000 0.217 199 G HA3 -0.190 3.762 3.960 -0.014 0.000 0.217 199 G C 0.954 175.874 174.900 0.034 0.000 1.158 199 G CA 0.960 46.090 45.100 0.049 0.000 0.771 199 G HN 0.446 nan 8.290 nan 0.000 0.545 206 Y N 1.995 122.362 120.300 0.111 0.000 2.350 206 Y HA 0.791 5.333 4.550 -0.013 0.000 0.338 206 Y C 0.000 176.059 175.900 0.265 0.000 0.961 206 Y CA -1.160 57.061 58.100 0.202 0.000 1.100 206 Y CB 1.374 39.941 38.460 0.177 0.000 1.179 206 Y HN 0.496 nan 8.280 nan 0.000 0.454 207 I N 3.572 124.387 120.570 0.409 0.000 2.534 207 I HA 0.347 4.509 4.170 -0.014 0.000 0.288 207 I C -0.716 175.369 176.117 -0.054 0.000 1.077 207 I CA -0.837 60.571 61.300 0.179 0.000 1.051 207 I CB 1.469 39.507 38.000 0.063 0.000 1.234 207 I HN 0.718 nan 8.210 nan 0.000 0.425 208 c N 3.915 122.212 118.600 -0.504 0.000 2.435 208 c HA 0.489 5.051 4.570 -0.014 0.000 0.375 208 c C -0.063 173.718 174.090 -0.515 0.000 1.281 208 c CA -0.643 55.032 56.329 -1.091 0.000 1.963 208 c CB -0.202 41.374 42.510 -1.556 0.000 2.490 208 c HN 0.744 nan 8.230 nan 0.000 0.557 209 N N 2.981 121.416 118.700 -0.442 0.000 2.485 209 N HA 0.374 5.105 4.740 -0.014 0.000 0.243 209 N C -1.026 174.341 175.510 -0.239 0.000 0.987 209 N CA -0.295 52.604 53.050 -0.251 0.000 0.940 209 N CB 1.844 40.231 38.487 -0.168 0.000 1.122 209 N HN 0.629 nan 8.380 nan 0.000 0.509 210 V N 2.787 122.581 119.914 -0.199 0.000 2.350 210 V HA 0.211 4.322 4.120 -0.014 0.000 0.276 210 V C 0.076 176.093 176.094 -0.127 0.000 1.028 210 V CA -0.683 61.514 62.300 -0.173 0.000 0.860 210 V CB 1.011 32.728 31.823 -0.177 0.000 0.990 210 V HN 0.576 nan 8.190 nan 0.000 0.453 211 N N 2.864 121.496 118.700 -0.114 0.000 2.479 211 N HA 0.245 4.977 4.740 -0.014 0.000 0.261 211 N C -0.748 174.727 175.510 -0.058 0.000 0.979 211 N CA -0.389 52.612 53.050 -0.081 0.000 0.930 211 N CB 0.804 39.244 38.487 -0.079 0.000 1.172 211 N HN 0.796 nan 8.380 nan 0.000 0.499 212 H N 3.983 122.951 119.070 -0.169 0.000 2.643 212 H HA 0.204 4.752 4.556 -0.013 0.000 0.259 212 H C 0.482 175.733 175.328 -0.128 0.000 1.298 212 H CA -0.281 55.652 56.048 -0.192 0.000 1.301 212 H CB 0.733 30.358 29.762 -0.229 0.000 1.422 212 H HN 0.535 nan 8.280 nan 0.000 0.521 213 K N 3.093 123.344 120.400 -0.248 0.000 2.020 213 K HA -0.146 4.166 4.320 -0.014 0.000 0.212 213 K C -0.917 175.469 176.600 -0.357 0.000 1.050 213 K CA 1.571 57.713 56.287 -0.242 0.000 0.929 213 K CB -0.928 31.476 32.500 -0.160 0.000 0.714 213 K HN 0.457 nan 8.250 nan 0.000 0.443 214 P HA -0.227 nan 4.420 nan 0.000 0.218 214 P C 1.263 178.347 177.300 -0.360 0.000 1.154 214 P CA 2.021 64.855 63.100 -0.443 0.000 0.872 214 P CB -0.012 31.399 31.700 -0.481 0.000 0.790 215 S N -3.317 112.095 115.700 -0.480 0.000 2.539 215 S HA 0.152 4.614 4.470 -0.014 0.000 0.221 215 S C 0.701 175.234 174.600 -0.113 0.000 0.987 215 S CA -0.025 58.079 58.200 -0.160 0.000 0.929 215 S CB -1.029 62.192 63.200 0.035 0.000 0.832 215 S HN 0.053 nan 8.310 nan 0.000 0.492 216 N N 1.611 120.210 118.700 -0.168 0.000 2.688 216 N HA -0.153 4.579 4.740 -0.014 0.000 0.258 216 N C -1.281 174.195 175.510 -0.056 0.000 1.016 216 N CA 1.031 54.019 53.050 -0.104 0.000 0.747 216 N CB -1.836 36.604 38.487 -0.078 0.000 0.895 216 N HN 0.509 nan 8.380 nan 0.000 0.543 217 T N 2.444 116.977 114.554 -0.035 0.000 2.756 217 T HA 0.327 4.669 4.350 -0.014 0.000 0.290 217 T C 0.148 174.834 174.700 -0.023 0.000 0.985 217 T CA -0.517 61.583 62.100 0.001 0.000 0.955 217 T CB 0.996 69.904 68.868 0.066 0.000 0.930 217 T HN 0.128 nan 8.240 nan 0.000 0.451 218 K N 3.051 123.427 120.400 -0.039 0.000 2.449 218 K HA 0.597 4.909 4.320 -0.014 0.000 0.257 218 K C -1.108 175.456 176.600 -0.061 0.000 0.989 218 K CA -0.614 55.640 56.287 -0.055 0.000 0.916 218 K CB 1.775 34.244 32.500 -0.052 0.000 1.136 218 K HN 0.306 nan 8.250 nan 0.000 0.439 219 V N 2.733 122.598 119.914 -0.082 0.000 2.555 219 V HA 0.326 4.438 4.120 -0.014 0.000 0.302 219 V C -0.651 175.378 176.094 -0.109 0.000 1.038 219 V CA -0.849 61.397 62.300 -0.091 0.000 0.887 219 V CB 2.000 33.760 31.823 -0.105 0.000 0.991 219 V HN 0.683 nan 8.190 nan 0.000 0.434 220 D N 3.800 124.144 120.400 -0.093 0.000 2.593 220 D HA 0.421 5.052 4.640 -0.014 0.000 0.251 220 D C -0.683 175.572 176.300 -0.075 0.000 1.140 220 D CA -0.532 53.411 54.000 -0.095 0.000 0.855 220 D CB 2.340 43.098 40.800 -0.070 0.000 1.267 220 D HN 0.247 nan 8.370 nan 0.000 0.532 221 K N 2.092 122.440 120.400 -0.087 0.000 2.345 221 K HA 0.277 4.588 4.320 -0.014 0.000 0.255 221 K C 0.218 176.833 176.600 0.025 0.000 0.934 221 K CA -0.607 55.659 56.287 -0.036 0.000 0.801 221 K CB 2.863 35.337 32.500 -0.044 0.000 1.137 221 K HN 0.459 nan 8.250 nan 0.000 0.424 226 E N 5.804 126.085 120.200 0.136 0.000 2.299 226 E HA 0.681 5.023 4.350 -0.014 0.000 0.265 226 E C -2.332 174.317 176.600 0.082 0.000 0.911 226 E CA -1.979 54.488 56.400 0.112 0.000 0.789 226 E CB 2.873 32.629 29.700 0.094 0.000 1.246 226 E HN 0.347 nan 8.360 nan 0.000 0.427 227 P HA -0.027 nan 4.420 nan 0.000 0.227 227 P C -0.676 176.649 177.300 0.042 0.000 1.161 227 P CA 0.502 63.630 63.100 0.047 0.000 0.788 227 P CB 0.276 31.999 31.700 0.038 0.000 0.822 228 K N 0.000 120.426 120.400 0.044 0.000 2.780 228 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 228 K CA 0.000 56.309 56.287 0.038 0.000 0.838 228 K CB 0.000 32.524 32.500 0.040 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543