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 1h8v_1_F DATA FIRST_RESID 2 DATA SEQUENCE TScDQWATFT GNGYTVSNNL WGASAGSGFG cVTAVSLSGG ASWHADWQWS DATA SEQUENCE GGQNNVKSYQ NSQIAIPQKR TVNSISSMPT TASWSYSGSN IRANVAYDLF DATA SEQUENCE TAANPNHVTY SGDYELMIWL GKYGDIGPIG SSQGTVNVGG QSWTLYYGYN DATA SEQUENCE GAMQVYSFVA QTNTTNYSGD VKNFFNYLRD NKGYNAAGQY VLSYQFGTEP DATA SEQUENCE FTGSGTLNVA SWTASIN 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.849 174.700 0.248 0.000 1.109 2 T CA 0.000 62.156 62.100 0.094 0.000 1.349 2 T CB 0.000 68.901 68.868 0.055 0.000 0.612 3 S N -0.238 115.645 115.700 0.305 0.000 2.537 3 S HA 0.540 5.010 4.470 0.000 0.000 0.271 3 S C -0.321 174.347 174.600 0.114 0.000 1.148 3 S CA -0.595 57.730 58.200 0.207 0.000 0.868 3 S CB 0.991 64.337 63.200 0.243 0.000 1.115 3 S HN 0.908 nan 8.310 nan 0.000 0.461 4 c N 1.765 120.401 118.600 0.060 0.000 3.336 4 c HA 0.395 4.965 4.570 0.000 0.000 0.291 4 c C 0.272 174.364 174.090 0.003 0.000 1.363 4 c CA -0.672 55.686 56.329 0.048 0.000 1.737 4 c CB -1.126 41.398 42.510 0.022 0.000 2.274 4 c HN 0.751 nan 8.230 nan 0.000 0.663 5 D N 1.469 121.857 120.400 -0.020 0.000 2.423 5 D HA -0.050 4.590 4.640 0.000 0.000 0.238 5 D C 1.107 177.315 176.300 -0.154 0.000 1.142 5 D CA 0.447 54.405 54.000 -0.069 0.000 0.884 5 D CB 0.561 41.339 40.800 -0.037 0.000 1.199 5 D HN 0.420 nan 8.370 nan 0.000 0.438 6 Q N 1.671 121.284 119.800 -0.311 0.000 2.112 6 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 6 Q C 0.510 176.102 176.000 -0.681 0.000 0.987 6 Q CA 1.671 57.084 55.803 -0.651 0.000 0.858 6 Q CB 0.050 28.138 28.738 -1.083 0.000 0.905 6 Q HN 0.645 nan 8.270 nan 0.000 0.420 7 W N 0.228 121.516 121.300 -0.020 0.000 2.764 7 W HA 0.571 5.231 4.660 -0.000 0.000 0.427 7 W C -0.142 176.309 176.519 -0.113 0.000 0.896 7 W CA -0.754 56.561 57.345 -0.049 0.000 2.307 7 W CB 0.241 29.681 29.460 -0.033 0.000 1.192 7 W HN 0.053 nan 8.180 nan 0.000 0.731 8 A N 1.790 124.591 122.820 -0.032 0.000 2.511 8 A HA 0.472 4.792 4.320 0.000 0.000 0.242 8 A C 0.593 177.944 177.584 -0.390 0.000 1.069 8 A CA 0.804 52.702 52.037 -0.231 0.000 0.763 8 A CB 0.070 18.886 19.000 -0.307 0.000 1.001 8 A HN 0.243 nan 8.150 nan 0.000 0.498 9 T N -0.270 113.968 114.554 -0.526 0.000 2.952 9 T HA 0.676 5.026 4.350 0.000 0.000 0.305 9 T C -0.876 173.533 174.700 -0.486 0.000 1.064 9 T CA -0.483 61.340 62.100 -0.461 0.000 1.008 9 T CB 0.761 69.534 68.868 -0.158 0.000 1.078 9 T HN 0.409 nan 8.240 nan 0.000 0.459 10 F N 1.287 121.226 119.950 -0.018 0.000 2.507 10 F HA 0.588 5.115 4.527 -0.000 0.000 0.328 10 F C 0.420 176.219 175.800 -0.001 0.000 1.136 10 F CA -0.904 57.091 58.000 -0.008 0.000 0.930 10 F CB 2.715 41.705 39.000 -0.017 0.000 1.166 10 F HN 0.578 nan 8.300 nan 0.000 0.436 11 T N 1.792 116.464 114.554 0.198 0.000 2.863 11 T HA 0.825 5.175 4.350 0.000 0.000 0.285 11 T C -0.381 174.396 174.700 0.129 0.000 1.009 11 T CA -1.029 61.154 62.100 0.138 0.000 0.989 11 T CB 1.988 70.913 68.868 0.096 0.000 1.004 11 T HN 0.922 nan 8.240 nan 0.000 0.455 12 G N 0.866 109.748 108.800 0.137 0.000 2.658 12 G HA2 0.446 4.406 3.960 0.000 0.000 0.301 12 G HA3 0.446 4.406 3.960 0.000 0.000 0.301 12 G C -0.509 174.483 174.900 0.154 0.000 1.481 12 G CA -0.890 44.281 45.100 0.118 0.000 0.931 12 G HN 0.734 nan 8.290 nan 0.000 0.573 13 N N -0.399 118.378 118.700 0.127 0.000 2.708 13 N HA -0.190 4.550 4.740 0.000 0.000 0.249 13 N C 1.479 177.124 175.510 0.224 0.000 1.097 13 N CA 1.831 54.972 53.050 0.151 0.000 0.710 13 N CB -0.642 37.928 38.487 0.137 0.000 1.032 13 N HN 2.236 nan 8.380 nan 0.000 0.551 14 G N -2.485 106.412 108.800 0.162 0.000 2.159 14 G HA2 -0.355 3.605 3.960 0.000 0.000 0.256 14 G HA3 -0.355 3.605 3.960 0.000 0.000 0.256 14 G C -0.315 174.604 174.900 0.032 0.000 0.977 14 G CA 0.501 45.654 45.100 0.088 0.000 0.652 14 G HN 0.474 nan 8.290 nan 0.000 0.531 15 Y N 0.022 120.365 120.300 0.073 0.000 2.485 15 Y HA 0.703 5.253 4.550 -0.000 0.000 0.345 15 Y C 0.503 176.442 175.900 0.066 0.000 0.998 15 Y CA -0.465 57.694 58.100 0.098 0.000 1.059 15 Y CB 2.515 41.050 38.460 0.125 0.000 1.234 15 Y HN 0.065 nan 8.280 nan 0.000 0.461 16 T N 2.315 116.975 114.554 0.177 0.000 2.921 16 T HA 0.492 4.842 4.350 0.000 0.000 0.297 16 T C -1.332 173.320 174.700 -0.079 0.000 1.013 16 T CA -0.645 61.490 62.100 0.058 0.000 0.990 16 T CB 1.271 70.150 68.868 0.018 0.000 1.023 16 T HN 0.272 nan 8.240 nan 0.000 0.447 17 V N 3.334 123.171 119.914 -0.128 0.000 2.370 17 V HA 0.582 4.702 4.120 0.000 0.000 0.283 17 V C -0.099 175.801 176.094 -0.324 0.000 1.023 17 V CA -0.503 61.574 62.300 -0.372 0.000 0.857 17 V CB 1.556 33.215 31.823 -0.274 0.000 0.985 17 V HN 0.985 nan 8.190 nan 0.000 0.443 18 S N 3.338 118.805 115.700 -0.389 0.000 2.513 18 S HA 0.370 4.840 4.470 0.000 0.000 0.299 18 S C 0.905 175.371 174.600 -0.223 0.000 1.087 18 S CA -0.681 57.358 58.200 -0.267 0.000 1.012 18 S CB 1.742 64.850 63.200 -0.154 0.000 1.044 18 S HN 0.813 nan 8.310 nan 0.000 0.485 19 N N 2.081 120.693 118.700 -0.146 0.000 2.173 19 N HA -0.070 4.670 4.740 0.000 0.000 0.184 19 N C 0.347 175.854 175.510 -0.006 0.000 1.025 19 N CA 0.335 53.347 53.050 -0.063 0.000 0.852 19 N CB -0.127 38.321 38.487 -0.064 0.000 0.998 19 N HN 0.868 nan 8.380 nan 0.000 0.427 20 N N 0.238 118.985 118.700 0.078 0.000 2.688 20 N HA -0.177 4.563 4.740 0.000 0.000 0.258 20 N C -1.140 174.465 175.510 0.159 0.000 1.016 20 N CA -0.344 52.857 53.050 0.251 0.000 0.747 20 N CB -0.508 38.122 38.487 0.238 0.000 0.895 20 N HN 0.122 nan 8.380 nan 0.000 0.543 21 L N 2.836 124.001 121.223 -0.098 0.000 2.727 21 L HA 0.112 4.452 4.340 0.000 0.000 0.237 21 L C 1.605 178.284 176.870 -0.319 0.000 1.370 21 L CA -0.102 54.588 54.840 -0.251 0.000 1.248 21 L CB -1.230 40.701 42.059 -0.214 0.000 1.556 21 L HN 0.442 nan 8.230 nan 0.000 0.420 22 W N -0.319 120.952 121.300 -0.048 0.000 2.350 22 W HA -0.017 4.643 4.660 -0.000 0.000 0.289 22 W C 0.851 177.340 176.519 -0.051 0.000 1.215 22 W CA 0.841 58.252 57.345 0.109 0.000 1.236 22 W CB -0.556 29.008 29.460 0.173 0.000 1.130 22 W HN 0.491 nan 8.180 nan 0.000 0.541 23 G N -0.004 108.173 108.800 -1.038 0.000 3.605 23 G HA2 0.346 4.306 3.960 0.000 0.000 0.277 23 G HA3 0.346 4.306 3.960 0.000 0.000 0.277 23 G C 1.438 175.870 174.900 -0.779 0.000 1.093 23 G CA 0.237 44.746 45.100 -0.985 0.000 0.821 23 G HN 0.296 nan 8.290 nan 0.000 0.532 24 A N 1.160 123.600 122.820 -0.633 0.000 2.024 24 A HA -0.073 4.247 4.320 0.000 0.000 0.220 24 A C 2.636 180.050 177.584 -0.284 0.000 1.164 24 A CA 2.187 53.895 52.037 -0.548 0.000 0.643 24 A CB -0.422 18.454 19.000 -0.207 0.000 0.806 24 A HN 0.792 nan 8.150 nan 0.000 0.451 25 S N -0.223 115.356 115.700 -0.202 0.000 2.474 25 S HA 0.147 4.617 4.470 0.000 0.000 0.235 25 S C 1.755 176.289 174.600 -0.110 0.000 0.997 25 S CA 0.947 59.087 58.200 -0.100 0.000 0.949 25 S CB -0.468 62.703 63.200 -0.049 0.000 0.766 25 S HN 0.877 nan 8.310 nan 0.000 0.517 26 A N 0.944 123.645 122.820 -0.199 0.000 2.209 26 A HA 0.574 4.895 4.320 0.000 0.000 0.212 26 A C 1.209 178.716 177.584 -0.129 0.000 1.158 26 A CA 0.677 52.612 52.037 -0.170 0.000 0.742 26 A CB -0.673 18.177 19.000 -0.251 0.000 0.790 26 A HN 0.823 nan 8.150 nan 0.000 0.472 27 G N -1.713 107.022 108.800 -0.108 0.000 2.588 27 G HA2 0.501 4.461 3.960 0.000 0.000 0.281 27 G HA3 0.501 4.461 3.960 0.000 0.000 0.281 27 G C -0.778 174.191 174.900 0.114 0.000 1.223 27 G CA 0.365 45.467 45.100 0.003 0.000 0.871 27 G HN 0.977 nan 8.290 nan 0.000 0.492 28 S N -1.658 114.179 115.700 0.227 0.000 2.564 28 S HA 0.952 5.422 4.470 0.000 0.000 0.274 28 S C 0.123 174.883 174.600 0.266 0.000 1.124 28 S CA 0.590 58.934 58.200 0.240 0.000 0.869 28 S CB 1.900 65.173 63.200 0.122 0.000 1.105 28 S HN 2.675 nan 8.310 nan 0.000 0.472 29 G N 0.853 109.699 108.800 0.076 0.000 2.295 29 G HA2 0.399 4.359 3.960 0.000 0.000 0.155 29 G HA3 0.399 4.359 3.960 0.000 0.000 0.155 29 G C -1.298 173.348 174.900 -0.423 0.000 1.307 29 G CA -0.013 44.925 45.100 -0.271 0.000 1.140 29 G HN 1.997 nan 8.290 nan 0.000 0.470 30 F N -1.435 117.851 119.950 -1.106 0.000 2.741 30 F HA 0.807 5.334 4.527 0.000 0.000 0.311 30 F C -0.268 175.072 175.800 -0.766 0.000 1.149 30 F CA -0.500 57.056 58.000 -0.741 0.000 0.930 30 F CB 1.346 40.140 39.000 -0.342 0.000 1.312 30 F HN 1.520 nan 8.300 nan 0.000 0.450 31 G N 0.460 109.271 108.800 0.019 0.000 2.741 31 G HA2 0.589 4.549 3.960 0.000 0.000 0.293 31 G HA3 0.589 4.549 3.960 0.000 0.000 0.293 31 G C -2.103 172.954 174.900 0.262 0.000 1.457 31 G CA -0.850 44.357 45.100 0.178 0.000 1.098 31 G HN 0.956 nan 8.290 nan 0.000 0.536 32 c N 0.825 119.603 118.600 0.297 0.000 2.802 32 c HA 0.859 5.429 4.570 0.000 0.000 0.307 32 c C -0.073 174.146 174.090 0.215 0.000 1.222 32 c CA -0.818 55.643 56.329 0.220 0.000 1.580 32 c CB 1.358 43.989 42.510 0.203 0.000 2.119 32 c HN 0.697 nan 8.230 nan 0.000 0.479 33 V N 1.655 121.678 119.914 0.182 0.000 2.789 33 V HA 0.782 4.902 4.120 0.000 0.000 0.311 33 V C -0.669 175.539 176.094 0.189 0.000 1.073 33 V CA 0.223 62.644 62.300 0.201 0.000 0.921 33 V CB 2.513 34.439 31.823 0.172 0.000 1.009 33 V HN 1.036 nan 8.190 nan 0.000 0.426 34 T N 5.710 120.264 114.554 -0.000 0.000 2.840 34 T HA 0.688 5.038 4.350 0.000 0.000 0.287 34 T C -0.337 174.331 174.700 -0.053 0.000 0.991 34 T CA 0.003 62.021 62.100 -0.136 0.000 0.964 34 T CB 1.400 69.949 68.868 -0.532 0.000 0.954 34 T HN 1.085 nan 8.240 nan 0.000 0.438 35 A N 3.198 126.028 122.820 0.018 0.000 2.269 35 A HA 0.570 4.890 4.320 0.000 0.000 0.302 35 A C 1.126 178.711 177.584 0.002 0.000 1.266 35 A CA -0.509 51.575 52.037 0.078 0.000 0.894 35 A CB 0.235 19.265 19.000 0.049 0.000 1.147 35 A HN 0.737 nan 8.150 nan 0.000 0.537 36 V N 1.990 121.956 119.914 0.087 0.000 2.500 36 V HA 0.097 4.217 4.120 0.000 0.000 0.243 36 V C 1.161 177.283 176.094 0.046 0.000 1.039 36 V CA 1.890 64.233 62.300 0.072 0.000 1.053 36 V CB -0.006 31.894 31.823 0.128 0.000 0.695 36 V HN 0.864 nan 8.190 nan 0.000 0.463 37 S N -1.572 114.168 115.700 0.066 0.000 2.543 37 S HA 0.555 5.025 4.470 0.000 0.000 0.274 37 S C -0.901 173.718 174.600 0.032 0.000 1.149 37 S CA -0.592 57.628 58.200 0.034 0.000 0.866 37 S CB 1.659 64.874 63.200 0.027 0.000 1.111 37 S HN 0.128 nan 8.310 nan 0.000 0.457 38 L N 2.529 123.756 121.223 0.006 0.000 3.168 38 L HA 0.383 4.723 4.340 0.000 0.000 0.277 38 L C -0.090 176.745 176.870 -0.059 0.000 1.245 38 L CA -0.114 54.717 54.840 -0.015 0.000 1.035 38 L CB 0.922 43.010 42.059 0.049 0.000 1.399 38 L HN 0.439 nan 8.230 nan 0.000 0.580 39 S N 0.490 116.157 115.700 -0.056 0.000 2.429 39 S HA 0.513 4.983 4.470 0.000 0.000 0.302 39 S C 0.910 175.455 174.600 -0.091 0.000 1.115 39 S CA -0.061 58.109 58.200 -0.051 0.000 1.095 39 S CB 1.445 64.633 63.200 -0.019 0.000 0.987 39 S HN 0.535 nan 8.310 nan 0.000 0.474 40 G N 2.451 111.190 108.800 -0.101 0.000 2.314 40 G HA2 0.170 4.130 3.960 0.000 0.000 0.292 40 G HA3 0.170 4.130 3.960 0.000 0.000 0.292 40 G C 0.635 175.402 174.900 -0.221 0.000 1.059 40 G CA 0.185 45.220 45.100 -0.108 0.000 0.982 40 G HN 1.585 nan 8.290 nan 0.000 0.505 41 G N -1.461 107.019 108.800 -0.532 0.000 2.396 41 G HA2 0.551 4.511 3.960 0.000 0.000 0.254 41 G HA3 0.551 4.511 3.960 0.000 0.000 0.254 41 G C -0.145 174.316 174.900 -0.732 0.000 1.248 41 G CA 0.719 45.285 45.100 -0.890 0.000 1.033 41 G HN 2.387 nan 8.290 nan 0.000 0.502 42 A N -0.739 121.943 122.820 -0.230 0.000 2.335 42 A HA 0.861 5.181 4.320 0.000 0.000 0.304 42 A C -0.028 177.793 177.584 0.396 0.000 1.118 42 A CA 0.767 52.880 52.037 0.128 0.000 0.757 42 A CB 1.671 20.865 19.000 0.323 0.000 1.188 42 A HN 2.108 nan 8.150 nan 0.000 0.460 43 S N 4.524 120.406 115.700 0.305 0.000 2.438 43 S HA 0.819 5.289 4.470 0.000 0.000 0.316 43 S C -0.747 174.090 174.600 0.394 0.000 1.084 43 S CA -0.387 57.989 58.200 0.294 0.000 1.107 43 S CB 0.154 63.445 63.200 0.153 0.000 0.981 43 S HN 1.097 nan 8.310 nan 0.000 0.466 44 W N 4.937 126.297 121.300 0.100 0.000 2.959 44 W HA 0.520 5.180 4.660 0.000 0.000 0.358 44 W C -1.666 174.912 176.519 0.098 0.000 1.228 44 W CA -0.812 56.558 57.345 0.043 0.000 1.183 44 W CB 0.260 29.731 29.460 0.017 0.000 1.467 44 W HN 0.776 nan 8.180 nan 0.000 0.578 45 H N 0.086 119.205 119.070 0.082 0.000 2.996 45 H HA 0.771 5.327 4.556 0.000 0.000 0.368 45 H C -1.766 173.605 175.328 0.072 0.000 1.185 45 H CA -0.838 55.113 56.048 -0.162 0.000 1.160 45 H CB 1.460 31.157 29.762 -0.107 0.000 1.820 45 H HN 0.738 nan 8.280 nan 0.000 0.547 46 A N 2.501 125.372 122.820 0.085 0.000 2.330 46 A HA 0.537 4.857 4.320 0.000 0.000 0.327 46 A C -1.233 176.489 177.584 0.230 0.000 1.155 46 A CA -0.730 51.451 52.037 0.240 0.000 0.803 46 A CB 0.919 20.093 19.000 0.290 0.000 1.208 46 A HN 0.761 nan 8.150 nan 0.000 0.477 47 D N 2.274 122.837 120.400 0.272 0.000 2.629 47 D HA 0.672 5.312 4.640 0.000 0.000 0.250 47 D C -0.589 175.808 176.300 0.162 0.000 1.126 47 D CA 0.027 54.109 54.000 0.138 0.000 0.852 47 D CB 1.258 42.173 40.800 0.192 0.000 1.335 47 D HN 0.679 nan 8.370 nan 0.000 0.518 48 W N 1.061 122.259 121.300 -0.169 0.000 3.042 48 W HA 0.653 5.313 4.660 -0.000 0.000 0.342 48 W C -1.757 174.226 176.519 -0.892 0.000 1.240 48 W CA -1.011 55.944 57.345 -0.650 0.000 1.166 48 W CB 1.474 30.745 29.460 -0.316 0.000 1.469 48 W HN 0.306 nan 8.180 nan 0.000 0.579 49 Q N 1.142 120.260 119.800 -1.138 0.000 2.296 49 Q HA 0.363 4.703 4.340 0.000 0.000 0.254 49 Q C -2.385 173.162 176.000 -0.754 0.000 0.936 49 Q CA -0.126 55.219 55.803 -0.762 0.000 0.834 49 Q CB 2.255 30.487 28.738 -0.843 0.000 1.340 49 Q HN 0.528 nan 8.270 nan 0.000 0.428 50 W N 1.587 122.940 121.300 0.089 0.000 2.915 50 W HA 0.696 5.356 4.660 -0.000 0.000 0.337 50 W C -0.512 176.025 176.519 0.030 0.000 1.102 50 W CA -0.647 56.706 57.345 0.014 0.000 1.224 50 W CB 2.617 32.047 29.460 -0.049 0.000 1.416 50 W HN 0.404 nan 8.180 nan 0.000 0.503 51 S N 1.096 116.968 115.700 0.287 0.000 2.569 51 S HA 0.862 5.332 4.470 0.000 0.000 0.280 51 S C -0.128 174.551 174.600 0.133 0.000 1.111 51 S CA -0.144 58.156 58.200 0.167 0.000 0.887 51 S CB 1.735 65.001 63.200 0.110 0.000 1.095 51 S HN 1.122 nan 8.310 nan 0.000 0.476 52 G N 0.301 109.153 108.800 0.088 0.000 2.758 52 G HA2 0.367 4.327 3.960 0.000 0.000 0.686 52 G HA3 0.367 4.327 3.960 0.000 0.000 0.686 52 G C 0.557 175.475 174.900 0.029 0.000 1.389 52 G CA -0.065 45.066 45.100 0.053 0.000 0.845 52 G HN 2.102 nan 8.290 nan 0.000 0.572 53 G N -0.285 108.522 108.800 0.011 0.000 2.371 53 G HA2 0.001 3.961 3.960 0.000 0.000 0.299 53 G HA3 0.001 3.961 3.960 0.000 0.000 0.299 53 G C 1.043 175.966 174.900 0.038 0.000 1.014 53 G CA 1.339 46.436 45.100 -0.005 0.000 1.097 53 G HN 1.870 nan 8.290 nan 0.000 0.512 54 Q N 0.212 120.046 119.800 0.056 0.000 2.142 54 Q HA -0.187 4.153 4.340 0.000 0.000 0.213 54 Q C 1.868 177.944 176.000 0.127 0.000 1.004 54 Q CA 2.459 58.307 55.803 0.075 0.000 0.883 54 Q CB -0.104 28.656 28.738 0.038 0.000 0.939 54 Q HN 0.691 nan 8.270 nan 0.000 0.413 55 N N 0.311 119.091 118.700 0.133 0.000 2.328 55 N HA 0.131 4.871 4.740 0.000 0.000 0.247 55 N C -1.095 174.633 175.510 0.365 0.000 1.165 55 N CA -0.003 53.172 53.050 0.207 0.000 0.873 55 N CB 0.313 38.846 38.487 0.076 0.000 1.125 55 N HN 0.224 nan 8.380 nan 0.000 0.513 56 N N -0.232 118.616 118.700 0.247 0.000 2.407 56 N HA 0.252 4.992 4.740 0.000 0.000 0.277 56 N C -0.480 174.737 175.510 -0.489 0.000 0.995 56 N CA -0.482 52.541 53.050 -0.045 0.000 0.903 56 N CB 2.372 40.793 38.487 -0.110 0.000 1.218 56 N HN -0.212 nan 8.380 nan 0.000 0.487 57 V N 2.994 122.444 119.914 -0.773 0.000 2.599 57 V HA -0.031 4.089 4.120 0.000 0.000 0.300 57 V C 1.236 176.628 176.094 -1.171 0.000 1.034 57 V CA 0.360 61.957 62.300 -1.171 0.000 1.115 57 V CB 0.671 32.075 31.823 -0.699 0.000 0.934 57 V HN 0.690 nan 8.190 nan 0.000 0.485 58 K N 2.560 122.189 120.400 -1.285 0.000 2.334 58 K HA 0.194 4.514 4.320 0.000 0.000 0.195 58 K C 0.602 176.327 176.600 -1.457 0.000 1.045 58 K CA 0.692 56.084 56.287 -1.491 0.000 1.004 58 K CB 0.464 31.680 32.500 -2.139 0.000 0.837 58 K HN 0.892 nan 8.250 nan 0.000 0.510 59 S N -1.143 113.842 115.700 -1.190 0.000 2.656 59 S HA 0.343 4.813 4.470 0.000 0.000 0.265 59 S C -1.788 172.703 174.600 -0.182 0.000 1.132 59 S CA -0.923 56.815 58.200 -0.769 0.000 0.819 59 S CB 0.836 63.776 63.200 -0.433 0.000 1.119 59 S HN 0.081 nan 8.310 nan 0.000 0.476 60 Y N 1.501 121.787 120.300 -0.025 0.000 2.529 60 Y HA 0.410 4.960 4.550 -0.000 0.000 0.319 60 Y C -0.626 175.271 175.900 -0.006 0.000 1.063 60 Y CA -0.439 57.670 58.100 0.015 0.000 1.178 60 Y CB 0.414 38.964 38.460 0.149 0.000 1.123 60 Y HN 0.781 nan 8.280 nan 0.000 0.625 61 Q N 3.044 122.747 119.800 -0.161 0.000 2.300 61 Q HA 0.240 4.580 4.340 0.000 0.000 0.280 61 Q C -0.333 175.413 176.000 -0.422 0.000 1.033 61 Q CA 0.747 56.449 55.803 -0.168 0.000 0.903 61 Q CB 0.504 29.288 28.738 0.077 0.000 1.195 61 Q HN 0.796 nan 8.270 nan 0.000 0.386 62 N N -1.086 117.210 118.700 -0.673 0.000 2.927 62 N HA 0.453 5.193 4.740 0.000 0.000 0.248 62 N C -1.704 173.147 175.510 -1.099 0.000 1.443 62 N CA -0.952 51.552 53.050 -0.909 0.000 0.870 62 N CB 1.285 39.134 38.487 -1.064 0.000 1.444 62 N HN 0.388 nan 8.380 nan 0.000 0.519 63 S N -1.090 114.029 115.700 -0.968 0.000 2.503 63 S HA 0.737 5.207 4.470 0.000 0.000 0.301 63 S C -0.867 173.415 174.600 -0.530 0.000 1.087 63 S CA -0.649 57.097 58.200 -0.756 0.000 1.042 63 S CB 1.401 64.236 63.200 -0.608 0.000 1.043 63 S HN 0.898 nan 8.310 nan 0.000 0.489 64 Q N 1.353 121.095 119.800 -0.096 0.000 2.565 64 Q HA 0.731 5.071 4.340 0.000 0.000 0.294 64 Q C -1.177 174.928 176.000 0.174 0.000 1.005 64 Q CA -1.300 54.576 55.803 0.121 0.000 0.771 64 Q CB 1.364 30.143 28.738 0.068 0.000 1.486 64 Q HN 0.882 nan 8.270 nan 0.000 0.422 65 I N -1.619 119.002 120.570 0.085 0.000 2.648 65 I HA 0.871 5.041 4.170 0.000 0.000 0.304 65 I C -0.264 175.836 176.117 -0.028 0.000 1.009 65 I CA -1.272 59.919 61.300 -0.181 0.000 1.114 65 I CB 1.884 39.641 38.000 -0.405 0.000 1.293 65 I HN 0.790 nan 8.210 nan 0.000 0.449 66 A N 5.919 128.710 122.820 -0.048 0.000 2.407 66 A HA 0.609 4.929 4.320 0.000 0.000 0.248 66 A C -0.090 177.516 177.584 0.038 0.000 1.082 66 A CA -0.218 51.829 52.037 0.016 0.000 0.785 66 A CB 0.043 19.052 19.000 0.014 0.000 1.020 66 A HN 0.747 nan 8.150 nan 0.000 0.489 67 I N 3.653 124.264 120.570 0.068 0.000 2.750 67 I HA 0.181 4.351 4.170 0.000 0.000 0.279 67 I C -1.846 174.310 176.117 0.065 0.000 1.206 67 I CA -1.289 60.060 61.300 0.082 0.000 1.101 67 I CB 1.408 39.481 38.000 0.122 0.000 1.431 67 I HN 0.492 nan 8.210 nan 0.000 0.551 68 P HA -0.191 nan 4.420 nan 0.000 0.216 68 P C 0.048 177.371 177.300 0.038 0.000 1.157 68 P CA 1.486 64.609 63.100 0.038 0.000 0.880 68 P CB 0.087 31.807 31.700 0.033 0.000 0.791 69 Q N -0.624 119.205 119.800 0.048 0.000 2.327 69 Q HA 0.376 4.716 4.340 0.000 0.000 0.270 69 Q C -0.833 175.214 176.000 0.078 0.000 1.022 69 Q CA -1.042 54.791 55.803 0.051 0.000 0.773 69 Q CB 1.520 30.287 28.738 0.047 0.000 1.251 69 Q HN -0.169 nan 8.270 nan 0.000 0.457 70 K N 2.417 122.867 120.400 0.084 0.000 2.350 70 K HA 0.331 4.651 4.320 0.000 0.000 0.279 70 K C -0.225 176.545 176.600 0.283 0.000 1.027 70 K CA 0.155 56.535 56.287 0.154 0.000 0.969 70 K CB 0.749 33.307 32.500 0.098 0.000 0.954 70 K HN 0.532 nan 8.250 nan 0.000 0.474 71 R N 0.302 120.960 120.500 0.263 0.000 2.807 71 R HA 0.371 4.711 4.340 0.000 0.000 0.276 71 R C -0.467 175.775 176.300 -0.097 0.000 0.979 71 R CA -0.942 55.245 56.100 0.145 0.000 0.928 71 R CB 1.684 32.008 30.300 0.040 0.000 1.191 71 R HN 0.788 nan 8.270 nan 0.000 0.471 72 T N -1.685 112.599 114.554 -0.450 0.000 2.898 72 T HA 0.054 4.404 4.350 0.000 0.000 0.301 72 T C 1.488 175.976 174.700 -0.354 0.000 1.049 72 T CA -0.762 60.948 62.100 -0.649 0.000 1.095 72 T CB 0.927 69.399 68.868 -0.659 0.000 0.976 72 T HN 0.223 nan 8.240 nan 0.000 0.539 73 V N 2.135 121.825 119.914 -0.373 0.000 2.332 73 V HA -0.184 3.936 4.120 0.000 0.000 0.248 73 V C 2.788 178.745 176.094 -0.228 0.000 1.055 73 V CA 1.975 64.055 62.300 -0.366 0.000 1.038 73 V CB -0.919 30.616 31.823 -0.482 0.000 0.651 73 V HN 0.848 nan 8.190 nan 0.000 0.450 74 N N 0.271 118.849 118.700 -0.204 0.000 2.309 74 N HA -0.108 4.632 4.740 0.000 0.000 0.182 74 N C 2.128 177.572 175.510 -0.110 0.000 1.018 74 N CA 1.614 54.584 53.050 -0.133 0.000 0.876 74 N CB -0.134 38.275 38.487 -0.129 0.000 0.972 74 N HN 0.660 nan 8.380 nan 0.000 0.434 75 S N -0.086 115.535 115.700 -0.132 0.000 2.436 75 S HA 0.065 4.535 4.470 0.000 0.000 0.228 75 S C 0.967 175.530 174.600 -0.062 0.000 1.014 75 S CA -0.064 58.081 58.200 -0.091 0.000 0.950 75 S CB -0.184 62.958 63.200 -0.097 0.000 0.784 75 S HN 0.139 nan 8.310 nan 0.000 0.504 76 I N 2.685 123.212 120.570 -0.072 0.000 2.533 76 I HA 0.080 4.250 4.170 0.000 0.000 0.284 76 I C 1.094 177.200 176.117 -0.018 0.000 1.109 76 I CA -0.294 60.985 61.300 -0.036 0.000 1.412 76 I CB 1.247 39.222 38.000 -0.040 0.000 1.396 76 I HN 0.222 nan 8.210 nan 0.000 0.543 77 S N 3.330 119.030 115.700 -0.001 0.000 2.388 77 S HA -0.005 4.465 4.470 0.000 0.000 0.223 77 S C 0.475 175.086 174.600 0.019 0.000 1.034 77 S CA 0.613 58.816 58.200 0.005 0.000 0.963 77 S CB 0.073 63.277 63.200 0.006 0.000 0.827 77 S HN 0.858 nan 8.310 nan 0.000 0.481 78 S N -0.211 115.509 115.700 0.033 0.000 2.547 78 S HA 0.646 5.116 4.470 0.000 0.000 0.270 78 S C -1.071 173.578 174.600 0.082 0.000 1.150 78 S CA -0.919 57.311 58.200 0.050 0.000 0.850 78 S CB 1.273 64.496 63.200 0.040 0.000 1.118 78 S HN 0.123 nan 8.310 nan 0.000 0.461 79 M N 2.056 121.721 119.600 0.108 0.000 3.053 79 M HA 0.318 4.798 4.480 0.000 0.000 0.293 79 M C -2.799 173.630 176.300 0.216 0.000 1.470 79 M CA -1.502 53.911 55.300 0.188 0.000 0.582 79 M CB 1.612 34.285 32.600 0.121 0.000 1.435 79 M HN 0.475 nan 8.290 nan 0.000 0.451 80 P HA 0.125 nan 4.420 nan 0.000 0.269 80 P C -0.277 177.071 177.300 0.080 0.000 1.209 80 P CA 0.471 63.622 63.100 0.084 0.000 0.776 80 P CB 1.417 33.136 31.700 0.033 0.000 0.876 81 T N 0.347 114.930 114.554 0.048 0.000 2.942 81 T HA 0.554 4.904 4.350 0.000 0.000 0.327 81 T C -1.327 173.384 174.700 0.019 0.000 1.360 81 T CA -0.368 61.737 62.100 0.009 0.000 1.055 81 T CB 1.113 70.110 68.868 0.216 0.000 1.261 81 T HN 0.619 nan 8.240 nan 0.000 0.485 82 T N 0.578 115.114 114.554 -0.031 0.000 2.906 82 T HA 0.908 5.258 4.350 0.000 0.000 0.295 82 T C -0.807 173.972 174.700 0.132 0.000 1.061 82 T CA -0.658 61.470 62.100 0.048 0.000 1.000 82 T CB 1.737 70.600 68.868 -0.009 0.000 1.103 82 T HN 1.247 nan 8.240 nan 0.000 0.486 83 A N 1.105 124.087 122.820 0.271 0.000 2.488 83 A HA 0.787 5.107 4.320 0.000 0.000 0.295 83 A C -0.545 177.241 177.584 0.336 0.000 1.045 83 A CA -0.769 51.454 52.037 0.311 0.000 0.703 83 A CB 1.742 20.857 19.000 0.191 0.000 1.271 83 A HN 1.154 nan 8.150 nan 0.000 0.400 84 S N 3.812 119.687 115.700 0.293 0.000 2.756 84 S HA 0.793 5.263 4.470 0.000 0.000 0.303 84 S C -0.872 173.872 174.600 0.240 0.000 1.135 84 S CA -0.431 57.877 58.200 0.180 0.000 1.066 84 S CB 0.274 63.534 63.200 0.100 0.000 1.008 84 S HN 1.268 nan 8.310 nan 0.000 0.482 85 W N 2.541 123.909 121.300 0.113 0.000 3.038 85 W HA 0.803 5.463 4.660 0.000 0.000 0.347 85 W C -1.320 175.225 176.519 0.043 0.000 1.219 85 W CA -1.019 56.356 57.345 0.051 0.000 1.142 85 W CB 0.695 30.208 29.460 0.087 0.000 1.484 85 W HN 0.770 nan 8.180 nan 0.000 0.586 86 S N -0.117 115.754 115.700 0.285 0.000 2.537 86 S HA 0.581 5.051 4.470 0.000 0.000 0.271 86 S C -2.249 172.516 174.600 0.274 0.000 1.148 86 S CA -0.721 57.569 58.200 0.149 0.000 0.868 86 S CB 2.454 65.655 63.200 0.002 0.000 1.115 86 S HN 0.559 nan 8.310 nan 0.000 0.461 87 Y N 0.927 121.365 120.300 0.230 0.000 2.364 87 Y HA 0.672 5.222 4.550 -0.000 0.000 0.340 87 Y C 0.065 175.923 175.900 -0.070 0.000 0.975 87 Y CA -0.268 57.846 58.100 0.024 0.000 1.089 87 Y CB 2.223 40.562 38.460 -0.201 0.000 1.192 87 Y HN 0.909 nan 8.280 nan 0.000 0.454 88 S N 1.881 117.691 115.700 0.184 0.000 2.599 88 S HA 0.922 5.392 4.470 0.000 0.000 0.294 88 S C -0.275 174.309 174.600 -0.027 0.000 1.094 88 S CA -0.094 58.132 58.200 0.045 0.000 0.931 88 S CB 1.940 65.133 63.200 -0.011 0.000 1.093 88 S HN 1.131 nan 8.310 nan 0.000 0.488 89 G N 1.053 109.808 108.800 -0.075 0.000 2.293 89 G HA2 0.314 4.274 3.960 0.000 0.000 0.282 89 G HA3 0.314 4.274 3.960 0.000 0.000 0.282 89 G C -1.182 173.654 174.900 -0.108 0.000 1.299 89 G CA -0.187 44.824 45.100 -0.148 0.000 1.018 89 G HN 1.455 nan 8.290 nan 0.000 0.478 90 S N -0.761 114.861 115.700 -0.130 0.000 2.546 90 S HA 0.647 5.117 4.470 0.000 0.000 0.274 90 S C 0.007 174.579 174.600 -0.046 0.000 1.121 90 S CA 0.096 58.259 58.200 -0.062 0.000 0.887 90 S CB 1.997 65.170 63.200 -0.045 0.000 1.094 90 S HN 1.784 nan 8.310 nan 0.000 0.474 91 N N 0.387 119.091 118.700 0.008 0.000 2.727 91 N HA -0.138 4.602 4.740 0.000 0.000 0.249 91 N C -0.753 174.802 175.510 0.076 0.000 1.048 91 N CA 0.751 53.827 53.050 0.043 0.000 0.714 91 N CB -1.340 37.170 38.487 0.040 0.000 0.959 91 N HN 0.798 nan 8.380 nan 0.000 0.544 92 I N 0.963 121.570 120.570 0.061 0.000 2.421 92 I HA 0.017 4.187 4.170 0.000 0.000 0.291 92 I C 0.882 177.107 176.117 0.181 0.000 1.089 92 I CA 0.367 61.717 61.300 0.083 0.000 1.354 92 I CB 0.281 38.161 38.000 -0.199 0.000 1.413 92 I HN -0.161 nan 8.210 nan 0.000 0.513 93 R N 6.206 126.857 120.500 0.252 0.000 2.312 93 R HA 0.773 5.113 4.340 0.000 0.000 0.310 93 R C -0.762 175.673 176.300 0.225 0.000 1.064 93 R CA -0.373 55.834 56.100 0.179 0.000 0.983 93 R CB 1.518 31.886 30.300 0.112 0.000 1.139 93 R HN 0.780 nan 8.270 nan 0.000 0.536 94 A N 2.299 125.226 122.820 0.178 0.000 2.544 94 A HA 0.396 4.716 4.320 0.000 0.000 0.291 94 A C -1.593 176.043 177.584 0.087 0.000 1.055 94 A CA -1.065 51.044 52.037 0.120 0.000 0.651 94 A CB 1.270 20.269 19.000 -0.001 0.000 1.296 94 A HN 0.655 nan 8.150 nan 0.000 0.431 95 N N -0.934 117.737 118.700 -0.048 0.000 2.815 95 N HA 0.752 5.492 4.740 0.000 0.000 0.315 95 N C -1.288 174.099 175.510 -0.205 0.000 1.320 95 N CA -0.769 52.185 53.050 -0.161 0.000 0.846 95 N CB 1.473 39.519 38.487 -0.736 0.000 1.344 95 N HN 0.730 nan 8.380 nan 0.000 0.593 96 V N -1.114 118.602 119.914 -0.330 0.000 2.532 96 V HA 0.854 4.974 4.120 0.000 0.000 0.294 96 V C -0.865 174.946 176.094 -0.471 0.000 1.036 96 V CA -0.455 61.495 62.300 -0.583 0.000 0.876 96 V CB 0.343 31.558 31.823 -1.014 0.000 1.012 96 V HN 1.174 nan 8.190 nan 0.000 0.432 97 A N 3.893 126.377 122.820 -0.560 0.000 2.612 97 A HA 0.863 5.183 4.320 0.000 0.000 0.293 97 A C -1.878 175.640 177.584 -0.111 0.000 1.075 97 A CA -0.562 51.335 52.037 -0.233 0.000 0.680 97 A CB 1.227 19.966 19.000 -0.436 0.000 1.279 97 A HN 0.560 nan 8.150 nan 0.000 0.411 98 Y N 0.348 120.749 120.300 0.168 0.000 2.316 98 Y HA 0.541 5.091 4.550 0.000 0.000 0.324 98 Y C 0.309 176.261 175.900 0.087 0.000 1.267 98 Y CA 0.589 58.857 58.100 0.281 0.000 1.311 98 Y CB 1.286 39.925 38.460 0.298 0.000 1.267 98 Y HN 0.761 nan 8.280 nan 0.000 0.516 99 D N 1.140 121.695 120.400 0.259 0.000 2.990 99 D HA 0.604 5.244 4.640 0.000 0.000 0.227 99 D C -2.026 174.256 176.300 -0.030 0.000 1.249 99 D CA -0.315 53.667 54.000 -0.029 0.000 0.891 99 D CB 1.032 41.680 40.800 -0.253 0.000 1.647 99 D HN 0.312 nan 8.370 nan 0.000 0.530 100 L N 2.892 124.000 121.223 -0.190 0.000 2.445 100 L HA 0.607 4.947 4.340 0.000 0.000 0.262 100 L C -1.028 175.715 176.870 -0.212 0.000 0.974 100 L CA -0.578 54.205 54.840 -0.095 0.000 0.822 100 L CB 1.735 43.818 42.059 0.039 0.000 1.339 100 L HN 0.352 nan 8.230 nan 0.000 0.409 101 F N -0.008 120.038 119.950 0.159 0.000 2.507 101 F HA 0.829 5.356 4.527 0.000 0.000 0.327 101 F C 0.409 176.300 175.800 0.153 0.000 1.068 101 F CA -0.508 57.569 58.000 0.129 0.000 0.965 101 F CB 2.535 41.565 39.000 0.050 0.000 1.192 101 F HN 0.502 nan 8.300 nan 0.000 0.476 102 T N -0.025 114.758 114.554 0.382 0.000 2.903 102 T HA 0.910 5.260 4.350 0.000 0.000 0.299 102 T C -1.146 173.666 174.700 0.187 0.000 1.093 102 T CA -0.813 61.453 62.100 0.277 0.000 1.002 102 T CB 1.870 70.936 68.868 0.330 0.000 1.127 102 T HN 0.993 nan 8.240 nan 0.000 0.488 103 A N 0.689 123.580 122.820 0.120 0.000 2.594 103 A HA 0.894 5.214 4.320 0.000 0.000 0.295 103 A C 0.973 178.652 177.584 0.158 0.000 1.071 103 A CA -0.432 51.626 52.037 0.034 0.000 0.685 103 A CB 0.832 19.661 19.000 -0.285 0.000 1.285 103 A HN 1.607 nan 8.150 nan 0.000 0.405 104 A N 0.760 123.667 122.820 0.145 0.000 1.969 104 A HA 0.020 4.340 4.320 0.000 0.000 0.218 104 A C 0.979 178.671 177.584 0.178 0.000 1.169 104 A CA 1.759 53.904 52.037 0.180 0.000 0.635 104 A CB -0.456 18.615 19.000 0.117 0.000 0.810 104 A HN 0.905 nan 8.150 nan 0.000 0.445 105 N N 0.294 119.050 118.700 0.093 0.000 2.420 105 N HA 0.214 4.954 4.740 0.000 0.000 0.249 105 N C -1.750 173.676 175.510 -0.141 0.000 1.033 105 N CA -2.431 50.611 53.050 -0.013 0.000 0.944 105 N CB 1.356 39.865 38.487 0.036 0.000 1.113 105 N HN 0.012 nan 8.380 nan 0.000 0.502 106 P HA -0.085 nan 4.420 nan 0.000 0.225 106 P C -0.166 176.983 177.300 -0.252 0.000 1.148 106 P CA 0.978 63.691 63.100 -0.645 0.000 0.779 106 P CB 0.421 31.464 31.700 -1.095 0.000 0.780 107 N N -1.203 117.400 118.700 -0.160 0.000 2.268 107 N HA -0.015 4.725 4.740 0.000 0.000 0.204 107 N C 0.697 176.167 175.510 -0.067 0.000 1.124 107 N CA -0.047 52.944 53.050 -0.098 0.000 0.838 107 N CB -0.554 37.875 38.487 -0.097 0.000 0.994 107 N HN 0.330 nan 8.380 nan 0.000 0.489 108 H N 1.794 120.787 119.070 -0.127 0.000 2.871 108 H HA 0.012 4.568 4.556 0.000 0.000 0.355 108 H C 0.413 175.641 175.328 -0.167 0.000 1.092 108 H CA -0.004 55.962 56.048 -0.137 0.000 1.420 108 H CB 1.227 30.921 29.762 -0.114 0.000 1.400 108 H HN -0.136 nan 8.280 nan 0.000 0.604 109 V N 2.860 122.574 119.914 -0.333 0.000 2.901 109 V HA -0.011 4.109 4.120 0.000 0.000 0.307 109 V C 1.445 177.447 176.094 -0.155 0.000 1.084 109 V CA 0.359 62.491 62.300 -0.280 0.000 1.184 109 V CB 0.300 31.767 31.823 -0.593 0.000 0.941 109 V HN 0.919 nan 8.190 nan 0.000 0.493 110 T N 0.010 114.507 114.554 -0.095 0.000 3.129 110 T HA 0.017 4.367 4.350 0.000 0.000 0.251 110 T C 0.998 175.687 174.700 -0.020 0.000 1.117 110 T CA 1.055 63.157 62.100 0.003 0.000 1.034 110 T CB -0.696 68.230 68.868 0.096 0.000 0.968 110 T HN 1.058 nan 8.240 nan 0.000 0.526 111 Y N 1.613 121.820 120.300 -0.156 0.000 2.466 111 Y HA 0.581 5.131 4.550 0.000 0.000 0.272 111 Y C 0.491 175.876 175.900 -0.857 0.000 1.169 111 Y CA -0.866 57.061 58.100 -0.288 0.000 1.285 111 Y CB -0.323 38.014 38.460 -0.206 0.000 1.078 111 Y HN 0.406 nan 8.280 nan 0.000 0.523 112 S N -1.502 113.453 115.700 -1.242 0.000 2.661 112 S HA 0.916 5.386 4.470 0.000 0.000 0.268 112 S C -0.386 173.697 174.600 -0.863 0.000 1.162 112 S CA -0.349 57.038 58.200 -1.355 0.000 0.817 112 S CB 1.497 64.322 63.200 -0.625 0.000 1.141 112 S HN 0.913 nan 8.310 nan 0.000 0.477 113 G N -0.327 108.151 108.800 -0.538 0.000 2.488 113 G HA2 0.480 4.440 3.960 0.000 0.000 0.301 113 G HA3 0.480 4.440 3.960 0.000 0.000 0.301 113 G C -1.021 173.733 174.900 -0.243 0.000 1.339 113 G CA -0.347 44.426 45.100 -0.544 0.000 0.803 113 G HN 0.515 nan 8.290 nan 0.000 0.482 114 D N -0.970 119.345 120.400 -0.142 0.000 2.149 114 D HA 0.091 4.731 4.640 0.000 0.000 0.201 114 D C -0.084 176.125 176.300 -0.153 0.000 0.972 114 D CA 1.646 55.602 54.000 -0.074 0.000 0.835 114 D CB 0.066 40.919 40.800 0.088 0.000 0.966 114 D HN 0.267 nan 8.370 nan 0.000 0.476 115 Y N -0.610 119.787 120.300 0.162 0.000 2.545 115 Y HA 0.382 4.932 4.550 0.000 0.000 0.348 115 Y C -0.169 175.910 175.900 0.298 0.000 1.002 115 Y CA -1.158 57.090 58.100 0.247 0.000 1.039 115 Y CB 1.961 40.665 38.460 0.406 0.000 1.271 115 Y HN -0.347 nan 8.280 nan 0.000 0.467 116 E N 2.137 122.575 120.200 0.398 0.000 2.256 116 E HA 0.554 4.904 4.350 0.000 0.000 0.268 116 E C -2.189 174.500 176.600 0.149 0.000 0.877 116 E CA -0.956 55.569 56.400 0.208 0.000 0.757 116 E CB 1.769 31.558 29.700 0.147 0.000 1.183 116 E HN 0.555 nan 8.360 nan 0.000 0.418 117 L N 5.247 126.486 121.223 0.028 0.000 2.313 117 L HA 0.562 4.902 4.340 0.000 0.000 0.283 117 L C -1.434 175.403 176.870 -0.055 0.000 1.013 117 L CA -0.250 54.585 54.840 -0.007 0.000 0.816 117 L CB 1.285 43.200 42.059 -0.239 0.000 1.236 117 L HN 0.706 nan 8.230 nan 0.000 0.419 118 M N 6.177 125.815 119.600 0.063 0.000 2.530 118 M HA 0.531 5.011 4.480 0.000 0.000 0.307 118 M C -1.165 175.248 176.300 0.187 0.000 1.161 118 M CA -0.450 54.939 55.300 0.149 0.000 0.903 118 M CB 2.456 35.265 32.600 0.348 0.000 1.711 118 M HN 0.453 nan 8.290 nan 0.000 0.451 119 I N 1.863 122.548 120.570 0.191 0.000 2.493 119 I HA 0.248 4.418 4.170 0.000 0.000 0.279 119 I C -1.529 174.867 176.117 0.465 0.000 1.045 119 I CA -0.393 60.945 61.300 0.063 0.000 1.106 119 I CB 1.098 38.789 38.000 -0.516 0.000 1.216 119 I HN 0.616 nan 8.210 nan 0.000 0.459 120 W N 6.959 128.389 121.300 0.216 0.000 2.416 120 W HA 0.339 4.999 4.660 -0.000 0.000 0.318 120 W C 0.915 177.662 176.519 0.381 0.000 1.150 120 W CA -0.682 56.812 57.345 0.247 0.000 1.392 120 W CB 0.257 29.830 29.460 0.188 0.000 1.311 120 W HN 0.488 nan 8.180 nan 0.000 0.436 121 L N 2.747 124.290 121.223 0.533 0.000 2.240 121 L HA 0.185 4.525 4.340 0.000 0.000 0.211 121 L C 1.341 178.581 176.870 0.617 0.000 1.106 121 L CA 0.693 55.881 54.840 0.581 0.000 0.793 121 L CB -0.472 41.993 42.059 0.678 0.000 0.927 121 L HN 0.444 nan 8.230 nan 0.000 0.446 122 G N -0.189 108.884 108.800 0.455 0.000 2.659 122 G HA2 0.524 4.484 3.960 0.000 0.000 0.296 122 G HA3 0.524 4.484 3.960 0.000 0.000 0.296 122 G C -1.548 173.597 174.900 0.409 0.000 1.369 122 G CA -0.346 45.062 45.100 0.513 0.000 0.937 122 G HN -0.145 nan 8.290 nan 0.000 0.485 123 K N 0.869 121.508 120.400 0.398 0.000 2.615 123 K HA 0.444 4.764 4.320 0.000 0.000 0.249 123 K C -1.958 174.742 176.600 0.167 0.000 0.977 123 K CA -0.681 55.813 56.287 0.344 0.000 0.833 123 K CB 1.597 34.322 32.500 0.376 0.000 1.208 123 K HN 0.454 nan 8.250 nan 0.000 0.443 124 Y N 1.886 122.244 120.300 0.096 0.000 2.352 124 Y HA 0.563 5.113 4.550 0.000 0.000 0.339 124 Y C 0.799 176.713 175.900 0.023 0.000 0.992 124 Y CA 0.667 58.791 58.100 0.040 0.000 1.100 124 Y CB 2.200 40.627 38.460 -0.056 0.000 1.192 124 Y HN 0.918 nan 8.280 nan 0.000 0.458 125 G N 2.712 111.564 108.800 0.086 0.000 2.627 125 G HA2 -0.220 3.740 3.960 0.000 0.000 0.214 125 G HA3 -0.220 3.740 3.960 0.000 0.000 0.214 125 G C -0.473 174.424 174.900 -0.006 0.000 1.331 125 G CA -0.248 44.876 45.100 0.041 0.000 0.891 125 G HN 0.769 nan 8.290 nan 0.000 0.539 126 D N -0.134 120.237 120.400 -0.048 0.000 2.434 126 D HA 0.271 4.911 4.640 0.000 0.000 0.232 126 D C 1.446 177.671 176.300 -0.125 0.000 1.166 126 D CA 0.260 54.221 54.000 -0.066 0.000 0.830 126 D CB -0.576 40.188 40.800 -0.060 0.000 0.960 126 D HN 1.029 nan 8.370 nan 0.000 0.497 127 I N -2.778 117.696 120.570 -0.159 0.000 3.211 127 I HA 0.721 4.891 4.170 0.000 0.000 0.297 127 I C 0.444 176.530 176.117 -0.052 0.000 1.095 127 I CA -0.711 60.438 61.300 -0.252 0.000 1.239 127 I CB 1.221 38.999 38.000 -0.371 0.000 1.455 127 I HN -0.012 nan 8.210 nan 0.000 0.630 128 G N 1.998 110.788 108.800 -0.017 0.000 2.673 128 G HA2 0.614 4.574 3.960 0.000 0.000 0.292 128 G HA3 0.614 4.574 3.960 0.000 0.000 0.292 128 G C -3.105 171.689 174.900 -0.176 0.000 1.450 128 G CA -1.060 43.948 45.100 -0.152 0.000 0.837 128 G HN 0.537 nan 8.290 nan 0.000 0.505 129 P HA 0.375 nan 4.420 nan 0.000 0.274 129 P C 0.065 177.227 177.300 -0.230 0.000 1.260 129 P CA -0.546 62.210 63.100 -0.573 0.000 0.793 129 P CB 0.715 31.708 31.700 -1.178 0.000 1.048 130 I N -0.213 120.309 120.570 -0.080 0.000 2.638 130 I HA 0.364 4.534 4.170 0.000 0.000 0.286 130 I C 1.275 177.381 176.117 -0.019 0.000 1.088 130 I CA 0.831 62.117 61.300 -0.022 0.000 1.397 130 I CB -0.102 37.893 38.000 -0.008 0.000 1.414 130 I HN 0.689 nan 8.210 nan 0.000 0.566 131 G N 4.577 113.375 108.800 -0.004 0.000 2.527 131 G HA2 -0.170 3.790 3.960 0.000 0.000 0.227 131 G HA3 -0.170 3.790 3.960 0.000 0.000 0.227 131 G C -0.477 174.491 174.900 0.113 0.000 1.291 131 G CA -0.164 44.938 45.100 0.002 0.000 0.904 131 G HN 0.979 nan 8.290 nan 0.000 0.577 132 S N -1.519 114.237 115.700 0.095 0.000 2.599 132 S HA 0.766 5.236 4.470 0.000 0.000 0.294 132 S C 0.053 174.551 174.600 -0.169 0.000 1.094 132 S CA 0.681 58.910 58.200 0.049 0.000 0.931 132 S CB 1.833 65.042 63.200 0.014 0.000 1.093 132 S HN 2.246 nan 8.310 nan 0.000 0.488 133 S N 0.261 115.677 115.700 -0.473 0.000 2.552 133 S HA 0.113 4.583 4.470 0.000 0.000 0.289 133 S C 0.450 174.858 174.600 -0.321 0.000 1.304 133 S CA 0.055 57.799 58.200 -0.760 0.000 1.063 133 S CB 0.386 63.199 63.200 -0.646 0.000 0.848 133 S HN 0.729 nan 8.310 nan 0.000 0.499 134 Q N 2.832 122.470 119.800 -0.269 0.000 2.219 134 Q HA 0.395 4.735 4.340 0.000 0.000 0.209 134 Q C 0.786 176.734 176.000 -0.086 0.000 0.854 134 Q CA 0.852 56.595 55.803 -0.100 0.000 0.960 134 Q CB 0.419 29.141 28.738 -0.025 0.000 1.116 134 Q HN 1.123 nan 8.270 nan 0.000 0.500 135 G N -0.815 107.902 108.800 -0.138 0.000 2.582 135 G HA2 -0.189 3.771 3.960 0.000 0.000 0.222 135 G HA3 -0.189 3.771 3.960 0.000 0.000 0.222 135 G C -0.550 174.318 174.900 -0.053 0.000 1.311 135 G CA -0.505 44.547 45.100 -0.080 0.000 0.915 135 G HN 0.088 nan 8.290 nan 0.000 0.528 136 T N 0.433 114.979 114.554 -0.013 0.000 2.909 136 T HA 0.696 5.046 4.350 0.000 0.000 0.286 136 T C 0.441 175.157 174.700 0.027 0.000 1.002 136 T CA 0.313 62.425 62.100 0.020 0.000 1.074 136 T CB 1.345 70.226 68.868 0.022 0.000 0.984 136 T HN 1.947 nan 8.240 nan 0.000 0.495 137 V N 0.379 120.321 119.914 0.048 0.000 3.049 137 V HA 0.687 4.807 4.120 0.000 0.000 0.309 137 V C -1.242 174.897 176.094 0.075 0.000 1.148 137 V CA -1.232 61.055 62.300 -0.021 0.000 0.990 137 V CB 2.414 34.052 31.823 -0.308 0.000 1.039 137 V HN 0.716 nan 8.190 nan 0.000 0.430 138 N N 1.570 120.284 118.700 0.024 0.000 2.419 138 N HA 0.740 5.480 4.740 0.000 0.000 0.277 138 N C -1.119 174.397 175.510 0.010 0.000 1.006 138 N CA -0.229 52.871 53.050 0.083 0.000 0.923 138 N CB 1.946 40.464 38.487 0.051 0.000 1.140 138 N HN 0.705 nan 8.380 nan 0.000 0.488 139 V N 0.174 120.141 119.914 0.088 0.000 2.612 139 V HA 0.490 4.610 4.120 0.000 0.000 0.301 139 V C 0.831 176.870 176.094 -0.092 0.000 1.059 139 V CA -0.733 61.409 62.300 -0.264 0.000 0.886 139 V CB 1.406 32.598 31.823 -1.051 0.000 1.007 139 V HN 0.909 nan 8.190 nan 0.000 0.426 140 G N 3.204 111.926 108.800 -0.131 0.000 2.179 140 G HA2 0.066 4.026 3.960 0.000 0.000 0.257 140 G HA3 0.066 4.026 3.960 0.000 0.000 0.257 140 G C 1.222 176.170 174.900 0.081 0.000 1.010 140 G CA 0.965 46.056 45.100 -0.014 0.000 0.736 140 G HN 2.436 nan 8.290 nan 0.000 0.513 141 G N -1.649 107.193 108.800 0.070 0.000 2.195 141 G HA2 -0.179 3.781 3.960 0.000 0.000 0.246 141 G HA3 -0.179 3.781 3.960 0.000 0.000 0.246 141 G C 0.216 175.160 174.900 0.074 0.000 0.984 141 G CA 1.331 46.469 45.100 0.063 0.000 0.633 141 G HN 1.595 nan 8.290 nan 0.000 0.525 142 Q N 0.528 120.413 119.800 0.141 0.000 2.306 142 Q HA 0.700 5.040 4.340 0.000 0.000 0.265 142 Q C -0.354 175.563 176.000 -0.138 0.000 1.022 142 Q CA -0.438 55.354 55.803 -0.018 0.000 0.853 142 Q CB 1.405 30.107 28.738 -0.060 0.000 1.327 142 Q HN 0.191 nan 8.270 nan 0.000 0.449 143 S N 2.162 117.685 115.700 -0.295 0.000 2.562 143 S HA 0.508 4.978 4.470 0.000 0.000 0.275 143 S C -1.451 172.899 174.600 -0.417 0.000 1.281 143 S CA -0.392 57.695 58.200 -0.189 0.000 1.045 143 S CB 0.296 63.438 63.200 -0.096 0.000 0.962 143 S HN 0.451 nan 8.310 nan 0.000 0.503 144 W N 0.210 121.571 121.300 0.102 0.000 3.032 144 W HA 0.398 5.058 4.660 0.000 0.000 0.335 144 W C -0.486 176.082 176.519 0.082 0.000 1.154 144 W CA -0.791 56.650 57.345 0.160 0.000 1.204 144 W CB 0.891 30.553 29.460 0.336 0.000 1.416 144 W HN 0.287 nan 8.180 nan 0.000 0.521 145 T N 3.497 118.237 114.554 0.309 0.000 2.733 145 T HA 0.372 4.722 4.350 0.000 0.000 0.294 145 T C -0.867 173.904 174.700 0.119 0.000 0.956 145 T CA -0.387 61.797 62.100 0.141 0.000 0.987 145 T CB 0.264 69.218 68.868 0.143 0.000 0.920 145 T HN 0.260 nan 8.240 nan 0.000 0.470 146 L N 5.470 126.651 121.223 -0.070 0.000 2.276 146 L HA 0.513 4.853 4.340 0.000 0.000 0.286 146 L C -1.401 175.359 176.870 -0.184 0.000 1.061 146 L CA -0.457 54.255 54.840 -0.213 0.000 0.807 146 L CB -0.006 41.841 42.059 -0.353 0.000 1.177 146 L HN 0.509 nan 8.230 nan 0.000 0.429 147 Y N 4.987 125.183 120.300 -0.173 0.000 2.420 147 Y HA 0.536 5.086 4.550 0.000 0.000 0.334 147 Y C -0.817 175.075 175.900 -0.014 0.000 1.094 147 Y CA -0.180 57.860 58.100 -0.099 0.000 1.126 147 Y CB 1.653 40.006 38.460 -0.179 0.000 1.217 147 Y HN 0.585 nan 8.280 nan 0.000 0.462 148 Y N 0.851 121.134 120.300 -0.028 0.000 2.504 148 Y HA 0.804 5.354 4.550 0.000 0.000 0.344 148 Y C -0.510 175.315 175.900 -0.126 0.000 1.023 148 Y CA -0.901 57.086 58.100 -0.189 0.000 1.020 148 Y CB 2.023 40.362 38.460 -0.203 0.000 1.282 148 Y HN 0.716 nan 8.280 nan 0.000 0.454 149 G N 2.521 110.720 108.800 -1.000 0.000 0.000 149 G HA2 0.341 4.301 3.960 0.000 0.000 0.000 149 G HA3 0.341 4.301 3.960 0.000 0.000 0.000 149 G C -2.648 171.848 174.900 -0.674 0.000 0.000 149 G CA -0.896 43.790 45.100 -0.691 0.000 0.000 149 G HN 0.461 nan 8.290 nan 0.000 0.000 150 Y N 0.222 120.294 120.300 -0.380 0.000 2.409 150 Y HA 0.582 5.132 4.550 0.000 0.000 0.339 150 Y C 0.579 176.393 175.900 -0.143 0.000 1.033 150 Y CA -0.689 57.260 58.100 -0.252 0.000 1.094 150 Y CB 2.297 40.641 38.460 -0.194 0.000 1.210 150 Y HN 0.512 nan 8.280 nan 0.000 0.456 151 N N 2.281 120.996 118.700 0.025 0.000 2.776 151 N HA 0.423 5.163 4.740 0.000 0.000 0.245 151 N C 0.230 175.767 175.510 0.046 0.000 1.121 151 N CA 0.444 53.510 53.050 0.026 0.000 0.852 151 N CB 0.152 38.645 38.487 0.011 0.000 1.142 151 N HN 0.970 nan 8.380 nan 0.000 0.514 152 G N 2.023 110.859 108.800 0.060 0.000 2.531 152 G HA2 -0.362 3.598 3.960 0.000 0.000 0.274 152 G HA3 -0.362 3.598 3.960 0.000 0.000 0.274 152 G C 0.651 175.613 174.900 0.103 0.000 1.159 152 G CA 0.183 45.312 45.100 0.048 0.000 0.969 152 G HN 0.699 nan 8.290 nan 0.000 0.554 153 A N -0.178 122.690 122.820 0.080 0.000 2.208 153 A HA 0.595 4.915 4.320 0.000 0.000 0.209 153 A C 1.457 179.104 177.584 0.106 0.000 1.161 153 A CA 1.574 53.683 52.037 0.120 0.000 0.782 153 A CB -0.122 18.909 19.000 0.053 0.000 0.816 153 A HN 1.114 nan 8.150 nan 0.000 0.477 154 M N 0.970 120.581 119.600 0.017 0.000 2.211 154 M HA 0.203 4.683 4.480 0.000 0.000 0.356 154 M C -0.680 175.444 176.300 -0.293 0.000 1.216 154 M CA 0.001 55.233 55.300 -0.113 0.000 1.134 154 M CB 0.629 33.202 32.600 -0.046 0.000 1.564 154 M HN 0.328 nan 8.290 nan 0.000 0.463 155 Q N 3.485 122.987 119.800 -0.497 0.000 2.274 155 Q HA 0.473 4.813 4.340 0.000 0.000 0.256 155 Q C -1.295 174.546 176.000 -0.266 0.000 0.927 155 Q CA -0.642 54.764 55.803 -0.661 0.000 0.939 155 Q CB 1.835 30.191 28.738 -0.637 0.000 1.201 155 Q HN 0.564 nan 8.270 nan 0.000 0.426 156 V N 3.633 123.342 119.914 -0.341 0.000 2.409 156 V HA 0.323 4.443 4.120 0.000 0.000 0.291 156 V C -1.082 174.931 176.094 -0.136 0.000 1.020 156 V CA -0.801 61.427 62.300 -0.120 0.000 0.848 156 V CB 0.519 32.294 31.823 -0.080 0.000 0.990 156 V HN 0.665 nan 8.190 nan 0.000 0.430 157 Y N 2.061 122.439 120.300 0.130 0.000 2.328 157 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 157 Y C 0.637 176.549 175.900 0.019 0.000 0.966 157 Y CA -0.268 57.884 58.100 0.086 0.000 1.136 157 Y CB 2.093 40.608 38.460 0.092 0.000 1.170 157 Y HN 0.582 nan 8.280 nan 0.000 0.470 158 S N 4.512 120.258 115.700 0.077 0.000 2.596 158 S HA 0.459 4.929 4.470 0.000 0.000 0.318 158 S C -1.156 173.399 174.600 -0.076 0.000 1.097 158 S CA -0.713 57.494 58.200 0.011 0.000 1.080 158 S CB 0.209 63.299 63.200 -0.184 0.000 0.991 158 S HN 0.373 nan 8.310 nan 0.000 0.471 159 F N 2.272 122.214 119.950 -0.013 0.000 2.390 159 F HA 0.384 4.911 4.527 -0.000 0.000 0.361 159 F C 0.182 176.128 175.800 0.244 0.000 1.124 159 F CA -0.779 57.258 58.000 0.062 0.000 1.149 159 F CB 0.745 39.611 39.000 -0.223 0.000 1.160 159 F HN 0.191 nan 8.300 nan 0.000 0.501 160 V N 3.955 124.138 119.914 0.448 0.000 2.370 160 V HA 0.607 4.727 4.120 0.000 0.000 0.279 160 V C 0.414 176.832 176.094 0.542 0.000 1.029 160 V CA -1.213 61.331 62.300 0.405 0.000 0.870 160 V CB 1.062 32.921 31.823 0.060 0.000 0.984 160 V HN 0.872 nan 8.190 nan 0.000 0.451 161 A N 3.865 126.995 122.820 0.516 0.000 2.498 161 A HA 0.212 4.532 4.320 0.000 0.000 0.239 161 A C 0.887 178.518 177.584 0.079 0.000 1.068 161 A CA -0.018 52.072 52.037 0.088 0.000 0.766 161 A CB 0.130 19.185 19.000 0.092 0.000 1.003 161 A HN 0.912 nan 8.150 nan 0.000 0.497 162 Q N 0.166 119.942 119.800 -0.040 0.000 2.403 162 Q HA 0.090 4.430 4.340 0.000 0.000 0.203 162 Q C -0.529 175.477 176.000 0.010 0.000 0.932 162 Q CA 0.666 56.471 55.803 0.003 0.000 0.945 162 Q CB 0.250 28.971 28.738 -0.028 0.000 1.045 162 Q HN 0.748 nan 8.270 nan 0.000 0.511 163 T N 0.349 114.915 114.554 0.020 0.000 2.942 163 T HA 0.147 4.497 4.350 0.000 0.000 0.327 163 T C -0.945 173.819 174.700 0.107 0.000 1.360 163 T CA -0.925 61.199 62.100 0.041 0.000 1.055 163 T CB 1.304 70.178 68.868 0.011 0.000 1.261 163 T HN 0.047 nan 8.240 nan 0.000 0.485 164 N N 2.302 121.089 118.700 0.144 0.000 2.411 164 N HA 0.088 4.828 4.740 0.000 0.000 0.265 164 N C -0.367 175.277 175.510 0.223 0.000 1.266 164 N CA 0.525 53.748 53.050 0.289 0.000 0.889 164 N CB 0.581 39.255 38.487 0.313 0.000 1.069 164 N HN 0.478 nan 8.380 nan 0.000 0.476 165 T N 0.927 115.696 114.554 0.357 0.000 3.029 165 T HA 0.123 4.473 4.350 0.000 0.000 0.346 165 T C 1.653 176.484 174.700 0.218 0.000 1.211 165 T CA -0.655 61.606 62.100 0.269 0.000 1.009 165 T CB 0.292 69.354 68.868 0.323 0.000 1.084 165 T HN 0.508 nan 8.240 nan 0.000 0.536 166 T N -0.269 114.131 114.554 -0.256 0.000 2.951 166 T HA 0.018 4.368 4.350 0.000 0.000 0.268 166 T C 0.744 175.211 174.700 -0.389 0.000 1.073 166 T CA 0.430 62.000 62.100 -0.883 0.000 1.134 166 T CB 0.048 68.460 68.868 -0.759 0.000 0.884 166 T HN 0.273 nan 8.240 nan 0.000 0.479 167 N N 1.004 119.678 118.700 -0.043 0.000 2.483 167 N HA 0.417 5.157 4.740 0.000 0.000 0.267 167 N C -2.025 173.645 175.510 0.265 0.000 0.998 167 N CA -0.520 52.583 53.050 0.089 0.000 0.918 167 N CB 1.723 40.231 38.487 0.036 0.000 1.215 167 N HN 0.380 nan 8.380 nan 0.000 0.500 168 Y N 0.759 121.180 120.300 0.200 0.000 2.477 168 Y HA 0.542 5.092 4.550 0.000 0.000 0.347 168 Y C -0.876 175.152 175.900 0.213 0.000 0.981 168 Y CA -0.733 57.523 58.100 0.260 0.000 1.033 168 Y CB 1.824 40.539 38.460 0.426 0.000 1.245 168 Y HN 0.341 nan 8.280 nan 0.000 0.455 169 S N 3.633 118.970 115.700 -0.605 0.000 2.736 169 S HA 0.848 5.318 4.470 0.000 0.000 0.285 169 S C -0.747 173.410 174.600 -0.738 0.000 1.163 169 S CA 0.259 58.172 58.200 -0.479 0.000 1.025 169 S CB 0.553 63.640 63.200 -0.189 0.000 1.030 169 S HN 1.308 nan 8.310 nan 0.000 0.486 170 G N 1.955 110.426 108.800 -0.547 0.000 2.706 170 G HA2 0.572 4.532 3.960 0.000 0.000 0.307 170 G HA3 0.572 4.532 3.960 0.000 0.000 0.307 170 G C -2.180 172.717 174.900 -0.005 0.000 1.307 170 G CA -0.427 44.529 45.100 -0.240 0.000 0.790 170 G HN 0.541 nan 8.290 nan 0.000 0.503 171 D N -0.505 119.953 120.400 0.097 0.000 2.602 171 D HA 0.305 4.945 4.640 0.000 0.000 0.245 171 D C 1.208 177.601 176.300 0.154 0.000 1.325 171 D CA -0.505 53.555 54.000 0.100 0.000 0.952 171 D CB 2.034 42.864 40.800 0.050 0.000 1.317 171 D HN 0.077 nan 8.370 nan 0.000 0.577 172 V N 4.070 124.051 119.914 0.111 0.000 2.688 172 V HA -0.223 3.897 4.120 0.000 0.000 0.256 172 V C 2.346 178.503 176.094 0.104 0.000 1.084 172 V CA 1.467 63.781 62.300 0.025 0.000 1.103 172 V CB -0.379 31.283 31.823 -0.268 0.000 0.688 172 V HN 0.424 nan 8.190 nan 0.000 0.480 173 K N 1.088 121.570 120.400 0.137 0.000 2.152 173 K HA -0.150 4.170 4.320 0.000 0.000 0.206 173 K C 1.819 178.468 176.600 0.083 0.000 1.048 173 K CA 1.313 57.700 56.287 0.168 0.000 0.933 173 K CB -0.367 32.191 32.500 0.096 0.000 0.721 173 K HN 0.465 nan 8.250 nan 0.000 0.447 174 N N -0.336 118.356 118.700 -0.012 0.000 2.223 174 N HA -0.125 4.615 4.740 0.000 0.000 0.185 174 N C 1.487 176.799 175.510 -0.330 0.000 1.016 174 N CA 1.163 54.106 53.050 -0.177 0.000 0.863 174 N CB -0.211 38.097 38.487 -0.298 0.000 0.983 174 N HN 0.194 nan 8.380 nan 0.000 0.429 175 F N 0.015 119.736 119.950 -0.381 0.000 2.149 175 F HA 0.069 4.596 4.527 0.000 0.000 0.294 175 F C 2.099 177.662 175.800 -0.395 0.000 1.095 175 F CA 0.602 58.215 58.000 -0.646 0.000 1.276 175 F CB -0.779 37.566 39.000 -1.092 0.000 1.023 175 F HN -0.078 nan 8.300 nan 0.000 0.480 176 F N 0.580 120.477 119.950 -0.088 0.000 2.171 176 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 176 F C 2.174 177.917 175.800 -0.094 0.000 1.090 176 F CA 0.936 58.835 58.000 -0.168 0.000 1.293 176 F CB -0.563 38.374 39.000 -0.104 0.000 1.013 176 F HN -0.061 nan 8.300 nan 0.000 0.486 177 N N -0.506 118.270 118.700 0.126 0.000 2.166 177 N HA -0.228 4.512 4.740 0.000 0.000 0.186 177 N C 1.627 177.142 175.510 0.009 0.000 1.019 177 N CA 1.093 54.176 53.050 0.055 0.000 0.856 177 N CB -0.790 37.711 38.487 0.024 0.000 0.993 177 N HN 0.341 nan 8.380 nan 0.000 0.426 178 Y N 1.519 121.764 120.300 -0.092 0.000 2.145 178 Y HA -0.081 4.469 4.550 -0.000 0.000 0.286 178 Y C 2.017 177.878 175.900 -0.065 0.000 1.145 178 Y CA 1.391 59.444 58.100 -0.078 0.000 1.148 178 Y CB -0.375 38.034 38.460 -0.085 0.000 0.981 178 Y HN -0.023 nan 8.280 nan 0.000 0.507 179 L N 0.112 121.262 121.223 -0.122 0.000 2.093 179 L HA -0.192 4.148 4.340 0.000 0.000 0.208 179 L C 2.789 179.573 176.870 -0.143 0.000 1.085 179 L CA 1.539 56.218 54.840 -0.269 0.000 0.755 179 L CB -0.685 41.110 42.059 -0.440 0.000 0.904 179 L HN 0.158 nan 8.230 nan 0.000 0.435 180 R N 0.543 121.041 120.500 -0.003 0.000 2.096 180 R HA -0.167 4.173 4.340 0.000 0.000 0.235 180 R C 1.195 177.456 176.300 -0.065 0.000 1.127 180 R CA 1.876 58.006 56.100 0.050 0.000 0.968 180 R CB -0.184 30.169 30.300 0.087 0.000 0.861 180 R HN 0.345 nan 8.270 nan 0.000 0.440 181 D N -0.473 119.846 120.400 -0.136 0.000 2.354 181 D HA 0.036 4.676 4.640 0.000 0.000 0.209 181 D C 0.690 176.851 176.300 -0.232 0.000 1.015 181 D CA 0.493 54.399 54.000 -0.157 0.000 0.867 181 D CB 0.200 40.922 40.800 -0.130 0.000 0.933 181 D HN 0.321 nan 8.370 nan 0.000 0.520 182 N N -0.384 118.089 118.700 -0.379 0.000 2.129 182 N HA 0.040 4.780 4.740 0.000 0.000 0.222 182 N C 0.649 175.988 175.510 -0.286 0.000 1.303 182 N CA 0.096 52.905 53.050 -0.402 0.000 0.897 182 N CB 1.145 39.164 38.487 -0.780 0.000 1.093 182 N HN -0.125 nan 8.380 nan 0.000 0.501 183 K N 0.237 120.489 120.400 -0.248 0.000 2.501 183 K HA 0.291 4.611 4.320 0.000 0.000 0.204 183 K C 0.494 177.076 176.600 -0.029 0.000 1.067 183 K CA -0.012 56.195 56.287 -0.134 0.000 1.060 183 K CB 0.573 32.953 32.500 -0.198 0.000 0.873 183 K HN 0.133 nan 8.250 nan 0.000 0.540 184 G N 1.239 110.018 108.800 -0.036 0.000 2.203 184 G HA2 -0.365 3.595 3.960 0.000 0.000 0.263 184 G HA3 -0.365 3.595 3.960 0.000 0.000 0.263 184 G C -0.229 174.693 174.900 0.036 0.000 1.012 184 G CA 0.583 45.685 45.100 0.002 0.000 0.749 184 G HN 0.406 nan 8.290 nan 0.000 0.512 185 Y N 0.795 121.028 120.300 -0.111 0.000 2.526 185 Y HA 0.397 4.947 4.550 0.000 0.000 0.330 185 Y C 0.651 176.464 175.900 -0.145 0.000 1.156 185 Y CA -0.759 57.241 58.100 -0.166 0.000 1.419 185 Y CB 0.615 38.939 38.460 -0.227 0.000 1.250 185 Y HN 0.150 nan 8.280 nan 0.000 0.540 186 N N 5.178 123.448 118.700 -0.717 0.000 2.968 186 N HA 0.176 4.916 4.740 0.000 0.000 0.271 186 N C 0.474 175.535 175.510 -0.747 0.000 1.174 186 N CA 0.515 53.236 53.050 -0.549 0.000 1.096 186 N CB 0.215 38.502 38.487 -0.333 0.000 1.403 186 N HN 0.776 nan 8.380 nan 0.000 0.522 187 A N 2.489 124.998 122.820 -0.519 0.000 2.067 187 A HA -0.001 4.319 4.320 0.000 0.000 0.219 187 A C 2.088 179.491 177.584 -0.301 0.000 1.158 187 A CA 1.377 53.214 52.037 -0.333 0.000 0.661 187 A CB -0.512 18.451 19.000 -0.062 0.000 0.801 187 A HN 0.625 nan 8.150 nan 0.000 0.452 188 A N -0.925 121.741 122.820 -0.256 0.000 2.015 188 A HA 0.228 4.548 4.320 0.000 0.000 0.219 188 A C 2.052 179.487 177.584 -0.248 0.000 1.163 188 A CA 1.654 53.563 52.037 -0.214 0.000 0.646 188 A CB -0.600 18.310 19.000 -0.150 0.000 0.806 188 A HN 0.768 nan 8.150 nan 0.000 0.448 189 G N -2.092 106.552 108.800 -0.259 0.000 3.192 189 G HA2 0.264 4.224 3.960 0.000 0.000 0.239 189 G HA3 0.264 4.224 3.960 0.000 0.000 0.239 189 G C 0.336 175.118 174.900 -0.196 0.000 1.084 189 G CA -0.199 44.780 45.100 -0.201 0.000 0.784 189 G HN 0.305 nan 8.290 nan 0.000 0.540 190 Q N 0.645 120.268 119.800 -0.296 0.000 2.257 190 Q HA 0.385 4.725 4.340 0.000 0.000 0.255 190 Q C -1.326 174.550 176.000 -0.207 0.000 0.920 190 Q CA -0.434 55.268 55.803 -0.169 0.000 0.927 190 Q CB 1.680 30.269 28.738 -0.248 0.000 1.229 190 Q HN 0.365 nan 8.270 nan 0.000 0.433 191 Y N 0.088 120.351 120.300 -0.062 0.000 2.361 191 Y HA 0.252 4.802 4.550 0.000 0.000 0.332 191 Y C 0.444 176.327 175.900 -0.029 0.000 1.101 191 Y CA -0.848 57.221 58.100 -0.052 0.000 1.137 191 Y CB 1.212 39.663 38.460 -0.016 0.000 1.207 191 Y HN 0.220 nan 8.280 nan 0.000 0.463 192 V N 5.336 125.306 119.914 0.094 0.000 2.427 192 V HA 0.025 4.145 4.120 0.000 0.000 0.268 192 V C 0.794 176.988 176.094 0.165 0.000 1.046 192 V CA 0.152 62.508 62.300 0.093 0.000 0.970 192 V CB 0.235 32.075 31.823 0.028 0.000 1.001 192 V HN 0.803 nan 8.190 nan 0.000 0.476 193 L N 3.752 125.093 121.223 0.198 0.000 2.416 193 L HA 0.215 4.555 4.340 0.000 0.000 0.216 193 L C 0.859 177.863 176.870 0.224 0.000 1.098 193 L CA 0.438 55.394 54.840 0.194 0.000 0.840 193 L CB 0.139 42.310 42.059 0.187 0.000 0.981 193 L HN 0.815 nan 8.230 nan 0.000 0.462 194 S N -2.070 113.788 115.700 0.263 0.000 2.588 194 S HA 0.440 4.910 4.470 0.000 0.000 0.269 194 S C -1.346 173.457 174.600 0.339 0.000 1.157 194 S CA -0.625 57.749 58.200 0.289 0.000 0.824 194 S CB 1.917 65.311 63.200 0.323 0.000 1.126 194 S HN 0.116 nan 8.310 nan 0.000 0.464 195 Y N 1.120 121.557 120.300 0.227 0.000 2.422 195 Y HA 0.369 4.919 4.550 -0.000 0.000 0.344 195 Y C -1.001 175.118 175.900 0.366 0.000 1.097 195 Y CA -0.497 57.783 58.100 0.301 0.000 1.307 195 Y CB 0.851 39.485 38.460 0.290 0.000 1.102 195 Y HN 0.839 nan 8.280 nan 0.000 0.520 196 Q N 3.739 123.881 119.800 0.570 0.000 2.445 196 Q HA 0.539 4.879 4.340 0.000 0.000 0.281 196 Q C -1.937 174.185 176.000 0.202 0.000 1.101 196 Q CA -1.170 54.797 55.803 0.274 0.000 0.833 196 Q CB 3.598 32.480 28.738 0.241 0.000 1.416 196 Q HN 0.557 nan 8.270 nan 0.000 0.451 197 F N -0.309 119.339 119.950 -0.503 0.000 2.607 197 F HA 0.683 5.210 4.527 0.000 0.000 0.322 197 F C -0.617 174.834 175.800 -0.582 0.000 1.176 197 F CA -0.027 57.543 58.000 -0.716 0.000 0.977 197 F CB 1.559 39.658 39.000 -1.503 0.000 1.242 197 F HN 0.613 nan 8.300 nan 0.000 0.465 198 G N 2.089 110.255 108.800 -1.057 0.000 2.588 198 G HA2 0.504 4.464 3.960 0.000 0.000 0.281 198 G HA3 0.504 4.464 3.960 0.000 0.000 0.281 198 G C -1.615 172.907 174.900 -0.631 0.000 1.223 198 G CA -0.223 44.375 45.100 -0.837 0.000 0.871 198 G HN 0.681 nan 8.290 nan 0.000 0.492 199 T N -0.053 114.291 114.554 -0.349 0.000 2.916 199 T HA 0.591 4.941 4.350 0.000 0.000 0.298 199 T C -1.565 173.090 174.700 -0.074 0.000 1.031 199 T CA -0.387 61.596 62.100 -0.196 0.000 0.993 199 T CB 1.749 70.546 68.868 -0.118 0.000 1.045 199 T HN 0.360 nan 8.240 nan 0.000 0.454 200 E N 5.714 125.822 120.200 -0.153 0.000 2.063 200 E HA 0.361 4.711 4.350 0.000 0.000 0.265 200 E C -2.443 173.908 176.600 -0.415 0.000 0.919 200 E CA -1.943 54.300 56.400 -0.262 0.000 0.756 200 E CB 1.640 31.166 29.700 -0.291 0.000 1.120 200 E HN 0.460 nan 8.360 nan 0.000 0.414 201 P HA 0.238 nan 4.420 nan 0.000 0.287 201 P C -0.614 176.211 177.300 -0.792 0.000 1.270 201 P CA -0.432 62.182 63.100 -0.811 0.000 0.844 201 P CB 1.222 31.901 31.700 -1.702 0.000 1.068 202 F N -0.291 119.404 119.950 -0.425 0.000 2.539 202 F HA 0.195 4.723 4.527 -0.000 0.000 0.277 202 F C 1.433 177.149 175.800 -0.140 0.000 0.925 202 F CA 1.040 58.872 58.000 -0.281 0.000 1.193 202 F CB -0.320 38.594 39.000 -0.143 0.000 1.128 202 F HN 0.298 nan 8.300 nan 0.000 0.740 203 T N -2.051 112.652 114.554 0.248 0.000 2.816 203 T HA 0.718 5.068 4.350 0.000 0.000 0.299 203 T C -0.118 174.856 174.700 0.456 0.000 1.230 203 T CA -0.440 61.848 62.100 0.314 0.000 1.007 203 T CB 1.569 70.562 68.868 0.207 0.000 1.289 203 T HN 0.930 nan 8.240 nan 0.000 0.508 204 G N 0.689 109.719 108.800 0.384 0.000 2.428 204 G HA2 0.361 4.321 3.960 0.000 0.000 0.202 204 G HA3 0.361 4.321 3.960 0.000 0.000 0.202 204 G C -0.514 174.451 174.900 0.108 0.000 1.247 204 G CA -0.061 45.186 45.100 0.246 0.000 1.020 204 G HN 2.264 nan 8.290 nan 0.000 0.529 205 S N -0.843 114.694 115.700 -0.271 0.000 2.736 205 S HA 0.864 5.334 4.470 0.000 0.000 0.285 205 S C -0.068 173.998 174.600 -0.890 0.000 1.163 205 S CA 0.588 58.419 58.200 -0.615 0.000 1.025 205 S CB 1.488 64.495 63.200 -0.322 0.000 1.030 205 S HN 2.463 nan 8.310 nan 0.000 0.486 206 G N 0.724 108.558 108.800 -1.611 0.000 2.695 206 G HA2 0.728 4.688 3.960 0.000 0.000 0.290 206 G HA3 0.728 4.688 3.960 0.000 0.000 0.290 206 G C -1.469 172.984 174.900 -0.744 0.000 1.410 206 G CA -0.802 43.692 45.100 -1.010 0.000 0.844 206 G HN 0.656 nan 8.290 nan 0.000 0.478 207 T N 0.820 115.245 114.554 -0.215 0.000 2.890 207 T HA 0.395 4.745 4.350 0.000 0.000 0.295 207 T C -1.015 173.532 174.700 -0.255 0.000 0.993 207 T CA -0.292 61.703 62.100 -0.174 0.000 0.979 207 T CB 1.335 70.116 68.868 -0.144 0.000 0.967 207 T HN 0.508 nan 8.240 nan 0.000 0.441 208 L N 4.413 125.376 121.223 -0.435 0.000 2.257 208 L HA 0.620 4.960 4.340 0.000 0.000 0.290 208 L C -0.265 176.346 176.870 -0.431 0.000 1.044 208 L CA -0.357 54.007 54.840 -0.793 0.000 0.810 208 L CB 0.568 42.048 42.059 -0.964 0.000 1.193 208 L HN 0.488 nan 8.230 nan 0.000 0.425 209 N N 3.786 122.320 118.700 -0.277 0.000 2.437 209 N HA 0.398 5.138 4.740 0.000 0.000 0.259 209 N C -1.404 174.014 175.510 -0.153 0.000 0.983 209 N CA -0.457 52.486 53.050 -0.179 0.000 0.937 209 N CB 1.381 39.803 38.487 -0.107 0.000 1.122 209 N HN 0.388 nan 8.380 nan 0.000 0.499 210 V N 4.068 123.794 119.914 -0.313 0.000 2.259 210 V HA 0.348 4.468 4.120 0.000 0.000 0.267 210 V C 1.340 177.414 176.094 -0.034 0.000 1.051 210 V CA -0.406 61.773 62.300 -0.201 0.000 0.830 210 V CB 0.117 31.567 31.823 -0.623 0.000 1.080 210 V HN 0.890 nan 8.190 nan 0.000 0.467 211 A N 3.581 126.433 122.820 0.053 0.000 1.908 211 A HA -0.006 4.314 4.320 0.000 0.000 0.218 211 A C 1.237 178.883 177.584 0.103 0.000 1.181 211 A CA 1.825 53.901 52.037 0.065 0.000 0.627 211 A CB 0.025 19.056 19.000 0.052 0.000 0.818 211 A HN 0.781 nan 8.150 nan 0.000 0.445 212 S N -3.618 112.173 115.700 0.151 0.000 2.535 212 S HA 0.484 4.954 4.470 0.000 0.000 0.272 212 S C -2.281 172.491 174.600 0.288 0.000 1.149 212 S CA -0.414 57.892 58.200 0.177 0.000 0.888 212 S CB 1.048 64.309 63.200 0.101 0.000 1.110 212 S HN 0.704 nan 8.310 nan 0.000 0.463 213 W N 3.750 125.104 121.300 0.089 0.000 3.405 213 W HA 0.586 5.246 4.660 0.000 0.000 0.329 213 W C -1.035 175.545 176.519 0.102 0.000 1.142 213 W CA -0.149 57.249 57.345 0.089 0.000 1.235 213 W CB 1.481 31.059 29.460 0.196 0.000 1.341 213 W HN 0.816 nan 8.180 nan 0.000 0.481 214 T N 2.133 116.295 114.554 -0.653 0.000 2.906 214 T HA 0.950 5.300 4.350 0.000 0.000 0.295 214 T C -0.845 173.322 174.700 -0.889 0.000 1.061 214 T CA -0.512 61.263 62.100 -0.542 0.000 1.000 214 T CB 1.812 70.546 68.868 -0.223 0.000 1.103 214 T HN 1.326 nan 8.240 nan 0.000 0.486 215 A N 1.329 123.749 122.820 -0.668 0.000 2.594 215 A HA 0.881 5.202 4.320 0.000 0.000 0.296 215 A C -0.523 176.829 177.584 -0.387 0.000 1.056 215 A CA -0.453 51.179 52.037 -0.676 0.000 0.693 215 A CB 1.069 19.276 19.000 -1.322 0.000 1.278 215 A HN 2.124 nan 8.150 nan 0.000 0.408 216 S N 0.187 115.802 115.700 -0.141 0.000 2.567 216 S HA 0.772 5.242 4.470 0.000 0.000 0.270 216 S C -1.238 173.451 174.600 0.149 0.000 1.152 216 S CA -0.634 57.557 58.200 -0.014 0.000 0.835 216 S CB 0.893 64.086 63.200 -0.011 0.000 1.115 216 S HN 0.921 nan 8.310 nan 0.000 0.459 217 I N 2.526 123.176 120.570 0.133 0.000 2.362 217 I HA 0.444 4.614 4.170 0.000 0.000 0.289 217 I C -0.448 175.717 176.117 0.079 0.000 0.994 217 I CA -0.657 60.727 61.300 0.141 0.000 1.158 217 I CB 1.424 39.514 38.000 0.150 0.000 1.315 217 I HN 0.606 nan 8.210 nan 0.000 0.451 218 N N 0.000 118.739 118.700 0.065 0.000 1.763 218 N HA 0.000 4.740 4.740 0.000 0.000 0.220 218 N CA 0.000 53.075 53.050 0.041 0.000 0.885 218 N CB 0.000 38.508 38.487 0.035 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667