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 1z7q_1_J DATA FIRST_RESID 1 DATA SEQUENCE SDPSSINGGI VVAMTGKDCV AIACDLRLGS QSLGVSNKFE KIFHYGHVFL DATA SEQUENCE GITGLATDVT TLNEMFRYKT NLYKLKEERA IEPETFTQLV SSSLYERRFG DATA SEQUENCE PYFVGPVVAG INSKSGKPFI AGFDLIGCID EAKDFIVSGT ASDQLFGMCE DATA SEQUENCE SLYEPNLEPE DLFETISQAL LNAADRDALS GWGAVVYIIK KDEVVKRYLK DATA SEQUENCE MRQD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.552 174.600 -0.079 0.000 1.055 1 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 1 S CB 0.000 63.166 63.200 -0.058 0.000 0.593 2 D N 5.289 125.650 120.400 -0.064 0.000 4.723 2 D HA -0.013 4.627 4.640 -0.001 0.000 0.184 2 D C -1.337 174.884 176.300 -0.132 0.000 1.137 2 D CA 0.134 54.089 54.000 -0.075 0.000 0.724 2 D CB 0.415 41.204 40.800 -0.019 0.000 1.242 2 D HN 0.179 nan 8.370 nan 0.000 0.678 3 P HA -0.150 nan 4.420 nan 0.000 0.218 3 P C 0.435 177.620 177.300 -0.192 0.000 1.147 3 P CA 1.095 63.953 63.100 -0.405 0.000 0.827 3 P CB 0.206 31.245 31.700 -1.101 0.000 0.778 4 S N -1.225 114.441 115.700 -0.056 0.000 2.699 4 S HA 0.181 4.650 4.470 -0.001 0.000 0.251 4 S C 0.594 175.210 174.600 0.027 0.000 1.179 4 S CA 0.328 58.566 58.200 0.064 0.000 1.200 4 S CB -0.902 62.396 63.200 0.164 0.000 0.848 4 S HN 0.190 nan 8.310 nan 0.000 0.472 5 S N -1.432 114.259 115.700 -0.015 0.000 2.883 5 S HA 0.246 4.715 4.470 -0.001 0.000 0.227 5 S C 0.687 175.261 174.600 -0.044 0.000 0.779 5 S CA -0.392 57.796 58.200 -0.020 0.000 1.232 5 S CB -0.891 62.300 63.200 -0.015 0.000 1.314 5 S HN 0.360 nan 8.310 nan 0.000 0.554 6 I N 2.143 122.679 120.570 -0.056 0.000 2.296 6 I HA 0.025 4.195 4.170 -0.001 0.000 0.242 6 I C 2.263 178.334 176.117 -0.077 0.000 1.087 6 I CA 1.165 62.422 61.300 -0.070 0.000 1.393 6 I CB -0.360 37.592 38.000 -0.080 0.000 1.093 6 I HN 0.333 nan 8.210 nan 0.000 0.421 7 N N 0.142 118.800 118.700 -0.071 0.000 2.290 7 N HA 0.110 4.850 4.740 -0.001 0.000 0.179 7 N C 0.858 176.322 175.510 -0.077 0.000 1.016 7 N CA 0.584 53.580 53.050 -0.091 0.000 0.871 7 N CB 0.155 38.587 38.487 -0.090 0.000 0.987 7 N HN 0.418 nan 8.380 nan 0.000 0.431 8 G N -0.149 108.628 108.800 -0.040 0.000 2.828 8 G HA2 0.236 4.195 3.960 -0.001 0.000 0.463 8 G HA3 0.236 4.195 3.960 -0.001 0.000 0.463 8 G C -0.097 174.806 174.900 0.006 0.000 1.394 8 G CA -0.619 44.463 45.100 -0.029 0.000 0.862 8 G HN 0.775 nan 8.290 nan 0.000 0.540 9 G N -1.758 107.046 108.800 0.006 0.000 2.406 9 G HA2 0.621 4.581 3.960 -0.001 0.000 0.680 9 G HA3 0.621 4.581 3.960 -0.001 0.000 0.680 9 G C -0.573 174.341 174.900 0.023 0.000 1.338 9 G CA 0.053 45.173 45.100 0.033 0.000 0.941 9 G HN 2.468 nan 8.290 nan 0.000 0.633 10 I N -3.146 117.436 120.570 0.020 0.000 3.006 10 I HA 0.897 5.067 4.170 -0.001 0.000 0.306 10 I C -0.678 175.436 176.117 -0.005 0.000 1.250 10 I CA -1.555 59.744 61.300 -0.002 0.000 0.996 10 I CB 2.244 40.230 38.000 -0.024 0.000 1.261 10 I HN 0.661 nan 8.210 nan 0.000 0.442 11 V N 3.759 123.663 119.914 -0.017 0.000 2.851 11 V HA 0.693 4.812 4.120 -0.001 0.000 0.307 11 V C -1.036 175.040 176.094 -0.031 0.000 1.129 11 V CA -0.657 61.633 62.300 -0.018 0.000 0.932 11 V CB 2.394 34.217 31.823 0.000 0.000 1.024 11 V HN 0.666 nan 8.190 nan 0.000 0.426 12 V N 3.195 123.093 119.914 -0.027 0.000 2.932 12 V HA 0.985 5.105 4.120 -0.001 0.000 0.307 12 V C -0.716 175.380 176.094 0.002 0.000 1.147 12 V CA 0.147 62.435 62.300 -0.020 0.000 0.951 12 V CB 2.169 33.964 31.823 -0.047 0.000 1.031 12 V HN 1.343 nan 8.190 nan 0.000 0.426 13 A N 6.791 129.633 122.820 0.035 0.000 2.435 13 A HA 1.013 5.333 4.320 -0.001 0.000 0.304 13 A C -0.965 176.682 177.584 0.105 0.000 1.064 13 A CA -0.708 51.355 52.037 0.044 0.000 0.727 13 A CB 2.089 21.101 19.000 0.020 0.000 1.284 13 A HN 0.902 nan 8.150 nan 0.000 0.415 14 M N 0.755 120.423 119.600 0.114 0.000 2.575 14 M HA 0.494 4.974 4.480 -0.001 0.000 0.284 14 M C -0.452 175.960 176.300 0.186 0.000 1.253 14 M CA -0.496 54.928 55.300 0.206 0.000 0.861 14 M CB 2.958 35.723 32.600 0.276 0.000 1.733 14 M HN 0.883 nan 8.290 nan 0.000 0.462 15 T N -1.142 113.572 114.554 0.267 0.000 2.885 15 T HA 0.931 5.280 4.350 -0.001 0.000 0.285 15 T C -0.281 174.542 174.700 0.206 0.000 1.019 15 T CA -0.600 61.622 62.100 0.203 0.000 1.010 15 T CB 2.027 71.006 68.868 0.185 0.000 1.022 15 T HN 0.857 nan 8.240 nan 0.000 0.466 16 G N 0.827 109.698 108.800 0.118 0.000 2.921 16 G HA2 0.550 4.510 3.960 -0.001 0.000 0.291 16 G HA3 0.550 4.510 3.960 -0.001 0.000 0.291 16 G C -1.317 173.615 174.900 0.053 0.000 1.370 16 G CA -1.239 43.903 45.100 0.069 0.000 0.847 16 G HN 0.787 nan 8.290 nan 0.000 0.532 17 K N 1.816 122.234 120.400 0.029 0.000 2.307 17 K HA 0.196 4.516 4.320 -0.001 0.000 0.285 17 K C -0.718 175.897 176.600 0.025 0.000 1.073 17 K CA 0.268 56.570 56.287 0.024 0.000 0.996 17 K CB 0.142 32.650 32.500 0.012 0.000 0.994 17 K HN 0.450 nan 8.250 nan 0.000 0.452 18 D N 0.822 121.241 120.400 0.030 0.000 2.699 18 D HA -0.176 4.464 4.640 -0.001 0.000 0.239 18 D C -0.230 176.086 176.300 0.028 0.000 1.136 18 D CA 1.220 55.236 54.000 0.028 0.000 0.668 18 D CB -1.547 39.265 40.800 0.019 0.000 1.060 18 D HN 0.741 nan 8.370 nan 0.000 0.429 19 C N -3.198 116.124 119.300 0.036 0.000 3.176 19 C HA 0.782 5.242 4.460 -0.001 0.000 0.343 19 C C -0.755 174.257 174.990 0.037 0.000 1.332 19 C CA -0.369 58.665 59.018 0.027 0.000 1.200 19 C CB 1.875 29.625 27.740 0.017 0.000 1.440 19 C HN 0.543 nan 8.230 nan 0.000 0.458 20 V N -1.604 118.317 119.914 0.012 0.000 3.159 20 V HA 1.062 5.182 4.120 -0.001 0.000 0.308 20 V C -0.261 175.824 176.094 -0.015 0.000 1.190 20 V CA 0.002 62.310 62.300 0.014 0.000 1.037 20 V CB 1.215 33.034 31.823 -0.006 0.000 1.060 20 V HN 2.733 nan 8.190 nan 0.000 0.437 21 A N 1.971 124.793 122.820 0.002 0.000 2.449 21 A HA 0.955 5.275 4.320 -0.001 0.000 0.302 21 A C -1.385 176.190 177.584 -0.016 0.000 1.048 21 A CA -0.552 51.487 52.037 0.003 0.000 0.708 21 A CB 1.647 20.675 19.000 0.047 0.000 1.274 21 A HN 1.789 nan 8.150 nan 0.000 0.410 22 I N 1.017 121.568 120.570 -0.031 0.000 2.569 22 I HA 0.791 4.961 4.170 -0.001 0.000 0.290 22 I C -0.260 175.859 176.117 0.004 0.000 1.088 22 I CA 0.016 61.288 61.300 -0.048 0.000 1.047 22 I CB 1.838 39.756 38.000 -0.136 0.000 1.237 22 I HN 1.147 nan 8.210 nan 0.000 0.421 23 A N 5.755 128.573 122.820 -0.004 0.000 2.556 23 A HA 0.958 5.278 4.320 -0.001 0.000 0.294 23 A C -1.073 176.502 177.584 -0.015 0.000 1.091 23 A CA -0.169 51.873 52.037 0.008 0.000 0.704 23 A CB 1.244 20.237 19.000 -0.012 0.000 1.300 23 A HN 1.415 nan 8.150 nan 0.000 0.406 24 C N 0.259 119.552 119.300 -0.011 0.000 3.321 24 C HA 0.820 5.280 4.460 -0.001 0.000 0.329 24 C C -0.483 174.510 174.990 0.006 0.000 1.394 24 C CA -0.312 58.699 59.018 -0.012 0.000 1.291 24 C CB 1.072 28.795 27.740 -0.029 0.000 1.606 24 C HN 1.084 nan 8.230 nan 0.000 0.463 25 D N 0.529 120.944 120.400 0.026 0.000 2.403 25 D HA 0.319 4.959 4.640 -0.001 0.000 0.278 25 D C 0.403 176.758 176.300 0.092 0.000 1.230 25 D CA -0.312 53.724 54.000 0.060 0.000 1.062 25 D CB 0.591 41.427 40.800 0.061 0.000 1.119 25 D HN 0.707 nan 8.370 nan 0.000 0.557 26 L N -2.075 119.238 121.223 0.150 0.000 3.076 26 L HA 0.180 4.520 4.340 -0.001 0.000 0.271 26 L C 1.292 178.325 176.870 0.271 0.000 1.152 26 L CA -0.461 54.502 54.840 0.204 0.000 0.996 26 L CB 0.434 42.630 42.059 0.228 0.000 1.453 26 L HN 0.250 nan 8.230 nan 0.000 0.571 27 R N 1.876 122.506 120.500 0.217 0.000 2.623 27 R HA 0.268 4.608 4.340 -0.001 0.000 0.271 27 R C -1.111 175.227 176.300 0.063 0.000 1.043 27 R CA 0.001 56.170 56.100 0.117 0.000 1.083 27 R CB 0.711 30.930 30.300 -0.135 0.000 0.974 27 R HN 0.009 nan 8.270 nan 0.000 0.436 28 L N 3.550 124.760 121.223 -0.022 0.000 2.439 28 L HA 0.662 5.002 4.340 -0.001 0.000 0.270 28 L C -1.121 175.631 176.870 -0.197 0.000 0.972 28 L CA 0.035 54.771 54.840 -0.173 0.000 0.836 28 L CB 2.074 43.879 42.059 -0.423 0.000 1.255 28 L HN 0.759 nan 8.230 nan 0.000 0.404 29 G N 1.393 110.065 108.800 -0.213 0.000 2.695 29 G HA2 0.543 4.502 3.960 -0.001 0.000 0.290 29 G HA3 0.543 4.502 3.960 -0.001 0.000 0.290 29 G C -1.765 173.043 174.900 -0.154 0.000 1.410 29 G CA -0.638 44.340 45.100 -0.204 0.000 0.844 29 G HN 0.573 nan 8.290 nan 0.000 0.478 30 S N 0.439 116.066 115.700 -0.121 0.000 2.438 30 S HA 0.487 4.957 4.470 -0.001 0.000 0.316 30 S C 0.615 175.163 174.600 -0.087 0.000 1.084 30 S CA -0.219 57.924 58.200 -0.094 0.000 1.107 30 S CB 0.088 63.245 63.200 -0.072 0.000 0.981 30 S HN 0.713 nan 8.310 nan 0.000 0.466 31 Q N 2.183 121.932 119.800 -0.084 0.000 1.669 31 Q HA -0.259 4.080 4.340 -0.001 0.000 0.383 31 Q C 1.632 177.579 176.000 -0.088 0.000 0.879 31 Q CA 1.885 57.643 55.803 -0.074 0.000 0.787 31 Q CB -2.324 26.380 28.738 -0.057 0.000 3.896 31 Q HN 0.978 nan 8.270 nan 0.000 0.687 32 S N 0.525 116.182 115.700 -0.072 0.000 2.406 32 S HA -0.014 4.456 4.470 -0.001 0.000 0.228 32 S C 1.117 175.663 174.600 -0.091 0.000 1.020 32 S CA 0.935 59.090 58.200 -0.075 0.000 0.965 32 S CB -0.169 63.003 63.200 -0.046 0.000 0.798 32 S HN 0.358 nan 8.310 nan 0.000 0.488 33 L N 3.281 124.460 121.223 -0.074 0.000 2.562 33 L HA 0.477 4.817 4.340 -0.001 0.000 0.271 33 L C 0.617 177.412 176.870 -0.125 0.000 1.167 33 L CA 0.151 54.953 54.840 -0.063 0.000 0.917 33 L CB -0.114 41.927 42.059 -0.031 0.000 1.187 33 L HN 0.260 nan 8.230 nan 0.000 0.482 34 G N 4.376 113.081 108.800 -0.159 0.000 2.355 34 G HA2 0.433 4.392 3.960 -0.001 0.000 0.276 34 G HA3 0.433 4.392 3.960 -0.001 0.000 0.276 34 G C 0.474 175.349 174.900 -0.041 0.000 1.198 34 G CA -0.388 44.470 45.100 -0.403 0.000 0.876 34 G HN 0.618 nan 8.290 nan 0.000 0.478 35 V N 1.798 121.690 119.914 -0.037 0.000 2.908 35 V HA 0.225 4.345 4.120 -0.001 0.000 0.240 35 V C 1.284 177.526 176.094 0.246 0.000 1.117 35 V CA 1.377 63.738 62.300 0.102 0.000 1.133 35 V CB 0.679 32.504 31.823 0.003 0.000 0.857 35 V HN 0.671 nan 8.190 nan 0.000 0.478 36 S N 0.399 116.265 115.700 0.277 0.000 2.588 36 S HA 0.423 4.892 4.470 -0.001 0.000 0.275 36 S C -0.617 174.314 174.600 0.552 0.000 1.130 36 S CA -0.389 58.032 58.200 0.369 0.000 0.855 36 S CB 1.602 64.942 63.200 0.233 0.000 1.116 36 S HN 0.621 nan 8.310 nan 0.000 0.472 37 N N 0.989 119.963 118.700 0.457 0.000 2.451 37 N HA 0.342 5.082 4.740 -0.001 0.000 0.271 37 N C -0.496 175.176 175.510 0.270 0.000 1.410 37 N CA -0.538 52.775 53.050 0.439 0.000 0.884 37 N CB 0.434 39.073 38.487 0.253 0.000 1.332 37 N HN 0.366 nan 8.380 nan 0.000 0.498 38 K N 0.278 120.842 120.400 0.274 0.000 2.589 38 K HA 0.148 4.468 4.320 -0.001 0.000 0.198 38 K C -1.166 175.575 176.600 0.236 0.000 1.114 38 K CA -0.442 55.976 56.287 0.218 0.000 1.070 38 K CB 0.501 33.098 32.500 0.161 0.000 0.860 38 K HN 0.064 nan 8.250 nan 0.000 0.536 39 F N 3.317 123.345 119.950 0.130 0.000 2.405 39 F HA 0.182 4.708 4.527 -0.001 0.000 0.358 39 F C 0.120 175.964 175.800 0.073 0.000 1.151 39 F CA -0.471 57.591 58.000 0.103 0.000 1.161 39 F CB 0.278 39.336 39.000 0.097 0.000 1.245 39 F HN -0.067 nan 8.300 nan 0.000 0.545 40 E N 4.517 124.478 120.200 -0.398 0.000 2.283 40 E HA 0.126 4.476 4.350 -0.001 0.000 0.278 40 E C 0.277 176.521 176.600 -0.593 0.000 1.027 40 E CA -0.404 55.783 56.400 -0.354 0.000 0.843 40 E CB 1.306 30.857 29.700 -0.248 0.000 1.062 40 E HN 0.484 nan 8.360 nan 0.000 0.401 41 K N 1.330 121.478 120.400 -0.421 0.000 2.358 41 K HA 0.273 4.593 4.320 -0.001 0.000 0.197 41 K C -0.025 176.169 176.600 -0.676 0.000 1.025 41 K CA 0.142 56.174 56.287 -0.426 0.000 1.104 41 K CB 0.468 32.900 32.500 -0.113 0.000 0.855 41 K HN 0.385 nan 8.250 nan 0.000 0.531 42 I N 1.561 121.688 120.570 -0.738 0.000 2.339 42 I HA 0.331 4.501 4.170 -0.001 0.000 0.290 42 I C -0.649 174.945 176.117 -0.871 0.000 0.994 42 I CA -0.838 60.061 61.300 -0.669 0.000 1.191 42 I CB 0.771 38.521 38.000 -0.417 0.000 1.343 42 I HN -0.166 nan 8.210 nan 0.000 0.458 43 F N 3.719 123.512 119.950 -0.263 0.000 2.613 43 F HA 0.650 5.176 4.527 -0.001 0.000 0.342 43 F C -0.032 175.319 175.800 -0.747 0.000 1.066 43 F CA -0.831 56.895 58.000 -0.457 0.000 1.002 43 F CB 1.207 39.970 39.000 -0.394 0.000 1.319 43 F HN 0.507 nan 8.300 nan 0.000 0.495 44 H N -2.024 116.543 119.070 -0.838 0.000 3.085 44 H HA 0.529 5.085 4.556 -0.001 0.000 0.356 44 H C -2.415 172.244 175.328 -1.115 0.000 1.178 44 H CA -1.488 53.814 56.048 -1.244 0.000 1.214 44 H CB 0.496 29.251 29.762 -1.678 0.000 1.881 44 H HN 0.464 nan 8.280 nan 0.000 0.538 45 Y N 3.195 123.339 120.300 -0.260 0.000 2.555 45 Y HA 0.576 5.126 4.550 -0.001 0.000 0.326 45 Y C 1.273 177.049 175.900 -0.208 0.000 0.984 45 Y CA -0.033 57.931 58.100 -0.228 0.000 1.298 45 Y CB 1.204 39.444 38.460 -0.367 0.000 1.094 45 Y HN 1.354 nan 8.280 nan 0.000 0.500 46 G N 1.918 110.745 108.800 0.046 0.000 2.523 46 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.271 46 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.271 46 G C 0.429 175.339 174.900 0.018 0.000 1.146 46 G CA 0.299 45.435 45.100 0.060 0.000 0.961 46 G HN 0.921 nan 8.290 nan 0.000 0.549 47 H N 0.359 119.409 119.070 -0.034 0.000 2.507 47 H HA 0.563 5.119 4.556 -0.001 0.000 0.294 47 H C 0.172 175.558 175.328 0.097 0.000 1.064 47 H CA 0.510 56.581 56.048 0.038 0.000 1.138 47 H CB -0.522 29.273 29.762 0.055 0.000 1.515 47 H HN 0.494 nan 8.280 nan 0.000 0.547 48 V N 1.900 121.633 119.914 -0.302 0.000 2.417 48 V HA 0.278 4.398 4.120 -0.001 0.000 0.291 48 V C -0.680 175.278 176.094 -0.227 0.000 1.024 48 V CA -0.642 61.503 62.300 -0.258 0.000 0.861 48 V CB 1.189 32.703 31.823 -0.516 0.000 0.985 48 V HN 0.064 nan 8.190 nan 0.000 0.436 49 F N 4.911 124.724 119.950 -0.229 0.000 2.480 49 F HA 0.793 5.319 4.527 -0.000 0.000 0.329 49 F C -0.235 175.497 175.800 -0.113 0.000 1.091 49 F CA -1.008 56.866 58.000 -0.210 0.000 0.972 49 F CB 1.872 40.731 39.000 -0.235 0.000 1.150 49 F HN 0.326 nan 8.300 nan 0.000 0.467 50 L N 2.104 123.360 121.223 0.054 0.000 2.438 50 L HA 0.880 5.219 4.340 -0.001 0.000 0.270 50 L C -0.726 176.220 176.870 0.127 0.000 0.972 50 L CA -0.195 54.745 54.840 0.167 0.000 0.831 50 L CB 1.854 44.124 42.059 0.351 0.000 1.273 50 L HN 0.597 nan 8.230 nan 0.000 0.405 51 G N 5.385 114.241 108.800 0.094 0.000 2.416 51 G HA2 0.740 4.700 3.960 -0.001 0.000 0.329 51 G HA3 0.740 4.700 3.960 -0.001 0.000 0.329 51 G C -1.202 173.768 174.900 0.117 0.000 1.173 51 G CA -0.537 44.580 45.100 0.029 0.000 0.929 51 G HN 0.627 nan 8.290 nan 0.000 0.475 52 I N 1.066 121.720 120.570 0.140 0.000 2.619 52 I HA 0.464 4.634 4.170 -0.001 0.000 0.292 52 I C 0.200 176.410 176.117 0.155 0.000 1.100 52 I CA -0.845 60.563 61.300 0.179 0.000 1.043 52 I CB 2.764 40.925 38.000 0.269 0.000 1.239 52 I HN 0.656 nan 8.210 nan 0.000 0.420 53 T N 1.052 115.688 114.554 0.136 0.000 2.910 53 T HA 0.957 5.307 4.350 -0.001 0.000 0.287 53 T C 0.145 174.930 174.700 0.143 0.000 1.050 53 T CA -0.075 62.103 62.100 0.130 0.000 1.011 53 T CB 2.157 71.080 68.868 0.092 0.000 1.195 53 T HN 1.307 nan 8.240 nan 0.000 0.540 54 G N 0.264 109.143 108.800 0.132 0.000 2.418 54 G HA2 0.114 4.074 3.960 -0.001 0.000 0.206 54 G HA3 0.114 4.074 3.960 -0.001 0.000 0.206 54 G C -0.903 174.076 174.900 0.132 0.000 1.202 54 G CA -0.462 44.722 45.100 0.140 0.000 1.061 54 G HN 1.272 nan 8.290 nan 0.000 0.563 55 L N 2.098 123.413 121.223 0.154 0.000 2.638 55 L HA 0.565 4.904 4.340 -0.001 0.000 0.273 55 L C 2.187 179.132 176.870 0.125 0.000 1.147 55 L CA 1.534 56.443 54.840 0.115 0.000 0.941 55 L CB 0.212 42.360 42.059 0.147 0.000 1.251 55 L HN 1.744 nan 8.230 nan 0.000 0.479 56 A N 3.643 126.508 122.820 0.074 0.000 1.915 56 A HA -0.292 4.028 4.320 -0.001 0.000 0.220 56 A C 2.144 179.811 177.584 0.137 0.000 1.198 56 A CA 2.464 54.558 52.037 0.094 0.000 0.647 56 A CB -1.029 17.885 19.000 -0.142 0.000 0.825 56 A HN 0.825 nan 8.150 nan 0.000 0.456 57 T N -1.206 113.397 114.554 0.083 0.000 2.881 57 T HA -0.134 4.216 4.350 -0.001 0.000 0.270 57 T C 1.434 176.205 174.700 0.117 0.000 1.068 57 T CA 1.801 63.955 62.100 0.090 0.000 1.131 57 T CB -0.511 68.391 68.868 0.058 0.000 0.871 57 T HN 0.506 nan 8.240 nan 0.000 0.479 58 D N 0.043 120.533 120.400 0.149 0.000 2.216 58 D HA 0.049 4.689 4.640 -0.001 0.000 0.208 58 D C 2.258 178.619 176.300 0.102 0.000 0.960 58 D CA 0.504 54.606 54.000 0.171 0.000 0.861 58 D CB -0.251 40.706 40.800 0.262 0.000 0.985 58 D HN 0.264 nan 8.370 nan 0.000 0.493 59 V N 1.313 121.323 119.914 0.159 0.000 2.255 59 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 59 V C 2.527 178.691 176.094 0.117 0.000 1.051 59 V CA 2.016 64.431 62.300 0.191 0.000 1.018 59 V CB -0.686 31.336 31.823 0.332 0.000 0.641 59 V HN 0.227 nan 8.190 nan 0.000 0.445 60 T N -0.475 114.171 114.554 0.155 0.000 2.684 60 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 60 T C 1.907 176.564 174.700 -0.072 0.000 1.036 60 T CA 2.181 64.319 62.100 0.063 0.000 1.148 60 T CB -0.452 68.499 68.868 0.139 0.000 0.863 60 T HN 0.620 nan 8.240 nan 0.000 0.436 61 T N 2.559 117.085 114.554 -0.047 0.000 2.720 61 T HA 0.009 4.359 4.350 -0.001 0.000 0.268 61 T C 1.980 176.520 174.700 -0.267 0.000 1.037 61 T CA 0.873 62.906 62.100 -0.111 0.000 1.144 61 T CB -0.443 68.405 68.868 -0.033 0.000 0.864 61 T HN 0.249 nan 8.240 nan 0.000 0.444 62 L N 1.127 122.159 121.223 -0.318 0.000 2.056 62 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 62 L C 2.720 179.328 176.870 -0.437 0.000 1.078 62 L CA 1.265 55.794 54.840 -0.519 0.000 0.749 62 L CB -0.660 41.178 42.059 -0.368 0.000 0.901 62 L HN 0.293 nan 8.230 nan 0.000 0.433 63 N N 0.483 118.970 118.700 -0.354 0.000 2.069 63 N HA -0.245 4.495 4.740 -0.001 0.000 0.191 63 N C 1.711 177.077 175.510 -0.241 0.000 1.031 63 N CA 1.788 54.578 53.050 -0.433 0.000 0.852 63 N CB -0.007 37.795 38.487 -1.142 0.000 1.018 63 N HN 0.323 nan 8.380 nan 0.000 0.423 64 E N -0.005 120.047 120.200 -0.247 0.000 2.110 64 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 64 E C 2.031 178.523 176.600 -0.181 0.000 0.988 64 E CA 1.005 57.315 56.400 -0.150 0.000 0.804 64 E CB -0.345 29.282 29.700 -0.121 0.000 0.745 64 E HN 0.558 nan 8.360 nan 0.000 0.458 65 M N 0.314 119.695 119.600 -0.365 0.000 2.175 65 M HA -0.134 4.346 4.480 -0.001 0.000 0.264 65 M C 1.610 177.647 176.300 -0.438 0.000 1.063 65 M CA 1.500 56.500 55.300 -0.500 0.000 1.119 65 M CB 0.024 32.166 32.600 -0.764 0.000 1.377 65 M HN -0.027 nan 8.290 nan 0.000 0.415 66 F N -0.084 119.727 119.950 -0.233 0.000 2.234 66 F HA 0.045 4.571 4.527 -0.001 0.000 0.296 66 F C 2.585 178.070 175.800 -0.524 0.000 1.089 66 F CA 1.082 58.862 58.000 -0.367 0.000 1.343 66 F CB -1.065 37.678 39.000 -0.429 0.000 1.040 66 F HN 0.176 nan 8.300 nan 0.000 0.498 67 R N -0.462 119.910 120.500 -0.214 0.000 2.082 67 R HA -0.273 4.067 4.340 -0.001 0.000 0.234 67 R C 2.352 178.656 176.300 0.006 0.000 1.136 67 R CA 1.971 58.030 56.100 -0.067 0.000 0.935 67 R CB -1.073 29.275 30.300 0.080 0.000 0.842 67 R HN 0.274 nan 8.270 nan 0.000 0.430 68 Y N 1.554 121.798 120.300 -0.094 0.000 2.014 68 Y HA -0.317 4.233 4.550 -0.001 0.000 0.272 68 Y C 1.990 177.867 175.900 -0.038 0.000 1.164 68 Y CA 2.329 60.392 58.100 -0.061 0.000 1.114 68 Y CB -0.305 38.107 38.460 -0.081 0.000 0.961 68 Y HN 0.049 nan 8.280 nan 0.000 0.489 69 K N -0.790 119.823 120.400 0.355 0.000 2.032 69 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 69 K C 2.112 178.800 176.600 0.146 0.000 1.048 69 K CA 2.392 58.843 56.287 0.273 0.000 0.927 69 K CB -0.548 32.096 32.500 0.240 0.000 0.712 69 K HN 0.627 nan 8.250 nan 0.000 0.441 70 T N -0.495 114.083 114.554 0.038 0.000 2.867 70 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 70 T C 1.591 176.321 174.700 0.051 0.000 1.057 70 T CA 1.385 63.479 62.100 -0.010 0.000 1.136 70 T CB -0.316 68.445 68.868 -0.178 0.000 0.874 70 T HN 0.068 nan 8.240 nan 0.000 0.466 71 N N 1.525 120.234 118.700 0.015 0.000 2.120 71 N HA 0.087 4.827 4.740 -0.001 0.000 0.188 71 N C 1.793 177.310 175.510 0.012 0.000 1.024 71 N CA 0.832 53.885 53.050 0.005 0.000 0.852 71 N CB -0.619 37.839 38.487 -0.049 0.000 1.003 71 N HN 0.361 nan 8.380 nan 0.000 0.424 72 L N -0.723 120.493 121.223 -0.011 0.000 2.141 72 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 72 L C 2.104 179.024 176.870 0.083 0.000 1.094 72 L CA 0.889 55.725 54.840 -0.006 0.000 0.763 72 L CB -0.300 41.739 42.059 -0.035 0.000 0.908 72 L HN 0.187 nan 8.230 nan 0.000 0.437 73 Y N 0.982 121.285 120.300 0.005 0.000 2.092 73 Y HA -0.323 4.226 4.550 -0.001 0.000 0.282 73 Y C 2.716 178.629 175.900 0.021 0.000 1.126 73 Y CA 1.916 60.032 58.100 0.027 0.000 1.111 73 Y CB -0.270 38.218 38.460 0.047 0.000 0.987 73 Y HN -0.043 nan 8.280 nan 0.000 0.489 74 K N -0.106 120.534 120.400 0.400 0.000 2.052 74 K HA -0.278 4.042 4.320 -0.001 0.000 0.215 74 K C 2.026 178.693 176.600 0.111 0.000 1.053 74 K CA 2.329 58.769 56.287 0.255 0.000 0.934 74 K CB -0.578 32.017 32.500 0.157 0.000 0.717 74 K HN 0.370 nan 8.250 nan 0.000 0.450 75 L N 1.109 122.372 121.223 0.066 0.000 2.042 75 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 75 L C 2.314 179.181 176.870 -0.004 0.000 1.076 75 L CA 1.798 56.651 54.840 0.021 0.000 0.749 75 L CB -0.227 41.832 42.059 0.000 0.000 0.893 75 L HN 0.160 nan 8.230 nan 0.000 0.432 76 K N -0.881 119.501 120.400 -0.029 0.000 2.116 76 K HA -0.060 4.260 4.320 -0.001 0.000 0.203 76 K C 1.722 178.264 176.600 -0.096 0.000 1.052 76 K CA 1.044 57.290 56.287 -0.069 0.000 0.952 76 K CB 0.032 32.476 32.500 -0.093 0.000 0.729 76 K HN 0.337 nan 8.250 nan 0.000 0.446 77 E N 0.589 120.705 120.200 -0.140 0.000 2.474 77 E HA -0.012 4.337 4.350 -0.001 0.000 0.195 77 E C -0.809 175.778 176.600 -0.022 0.000 1.039 77 E CA -0.023 56.301 56.400 -0.126 0.000 0.881 77 E CB 0.511 30.047 29.700 -0.273 0.000 0.970 77 E HN 0.159 nan 8.360 nan 0.000 0.486 78 E N 0.879 121.085 120.200 0.010 0.000 2.320 78 E HA -0.248 4.102 4.350 -0.001 0.000 0.234 78 E C -0.512 176.127 176.600 0.065 0.000 1.183 78 E CA 0.709 57.130 56.400 0.035 0.000 0.713 78 E CB -1.287 28.423 29.700 0.017 0.000 1.226 78 E HN 0.313 nan 8.360 nan 0.000 0.382 79 R N -2.152 118.417 120.500 0.116 0.000 2.824 79 R HA 0.665 5.005 4.340 -0.001 0.000 0.267 79 R C -1.394 175.049 176.300 0.238 0.000 1.035 79 R CA -0.457 55.734 56.100 0.151 0.000 0.887 79 R CB 0.560 30.946 30.300 0.143 0.000 1.262 79 R HN 0.145 nan 8.270 nan 0.000 0.487 80 A N 3.029 125.964 122.820 0.193 0.000 2.371 80 A HA 0.404 4.723 4.320 -0.001 0.000 0.257 80 A C 0.355 178.009 177.584 0.117 0.000 1.089 80 A CA -0.738 51.395 52.037 0.160 0.000 0.794 80 A CB 0.317 19.419 19.000 0.171 0.000 1.029 80 A HN 0.722 nan 8.150 nan 0.000 0.488 81 I N 0.845 121.285 120.570 -0.217 0.000 2.836 81 I HA 0.133 4.303 4.170 -0.001 0.000 0.285 81 I C 0.112 176.132 176.117 -0.162 0.000 1.174 81 I CA -0.075 60.945 61.300 -0.466 0.000 1.405 81 I CB 0.512 37.918 38.000 -0.989 0.000 1.385 81 I HN 0.617 nan 8.210 nan 0.000 0.594 82 E N 6.975 127.161 120.200 -0.023 0.000 2.250 82 E HA 0.282 4.631 4.350 -0.001 0.000 0.265 82 E C -1.942 174.699 176.600 0.069 0.000 1.033 82 E CA -1.981 54.454 56.400 0.057 0.000 0.888 82 E CB 0.667 30.463 29.700 0.160 0.000 1.151 82 E HN 0.423 nan 8.360 nan 0.000 0.412 83 P HA -0.185 nan 4.420 nan 0.000 0.216 83 P C 0.516 178.063 177.300 0.411 0.000 1.153 83 P CA 1.663 64.901 63.100 0.230 0.000 0.858 83 P CB 0.421 32.352 31.700 0.385 0.000 0.789 84 E N -1.492 118.999 120.200 0.485 0.000 2.051 84 E HA -0.072 4.277 4.350 -0.001 0.000 0.189 84 E C 2.008 178.766 176.600 0.263 0.000 0.979 84 E CA 1.308 57.984 56.400 0.461 0.000 0.803 84 E CB -1.794 28.030 29.700 0.208 0.000 0.761 84 E HN 0.129 nan 8.360 nan 0.000 0.451 85 T N 0.991 115.668 114.554 0.205 0.000 2.849 85 T HA -0.152 4.198 4.350 -0.001 0.000 0.270 85 T C 1.347 176.148 174.700 0.167 0.000 1.066 85 T CA 1.135 63.338 62.100 0.171 0.000 1.130 85 T CB -0.335 68.639 68.868 0.176 0.000 0.864 85 T HN 0.112 nan 8.240 nan 0.000 0.481 86 F N 1.612 121.553 119.950 -0.015 0.000 2.219 86 F HA 0.021 4.548 4.527 -0.001 0.000 0.294 86 F C 2.466 178.231 175.800 -0.058 0.000 1.086 86 F CA 0.917 58.857 58.000 -0.099 0.000 1.330 86 F CB -0.828 38.083 39.000 -0.149 0.000 1.047 86 F HN -0.002 nan 8.300 nan 0.000 0.495 87 T N 0.710 115.297 114.554 0.056 0.000 2.635 87 T HA -0.227 4.123 4.350 -0.001 0.000 0.267 87 T C 1.882 176.622 174.700 0.066 0.000 1.040 87 T CA 1.722 63.874 62.100 0.086 0.000 1.156 87 T CB -0.295 68.681 68.868 0.180 0.000 0.863 87 T HN 0.212 nan 8.240 nan 0.000 0.430 88 Q N 0.389 120.233 119.800 0.073 0.000 2.173 88 Q HA -0.109 4.231 4.340 -0.001 0.000 0.208 88 Q C 2.322 178.315 176.000 -0.011 0.000 0.989 88 Q CA 1.128 56.963 55.803 0.054 0.000 0.872 88 Q CB -0.857 27.920 28.738 0.065 0.000 0.909 88 Q HN 0.397 nan 8.270 nan 0.000 0.420 89 L N 0.290 121.456 121.223 -0.096 0.000 1.937 89 L HA -0.127 4.212 4.340 -0.001 0.000 0.213 89 L C 2.336 179.066 176.870 -0.233 0.000 1.077 89 L CA 2.017 56.773 54.840 -0.139 0.000 0.758 89 L CB -1.257 40.696 42.059 -0.178 0.000 0.888 89 L HN 0.150 nan 8.230 nan 0.000 0.433 90 V N -1.343 118.205 119.914 -0.610 0.000 2.764 90 V HA -0.277 3.843 4.120 -0.001 0.000 0.261 90 V C 2.415 178.262 176.094 -0.412 0.000 1.108 90 V CA 2.321 64.226 62.300 -0.657 0.000 1.129 90 V CB -0.792 30.208 31.823 -1.372 0.000 0.701 90 V HN 0.681 nan 8.190 nan 0.000 0.495 91 S N 0.521 116.094 115.700 -0.212 0.000 2.356 91 S HA -0.138 4.332 4.470 -0.001 0.000 0.219 91 S C 2.279 176.889 174.600 0.017 0.000 1.036 91 S CA 1.804 60.000 58.200 -0.007 0.000 0.965 91 S CB -0.472 62.837 63.200 0.181 0.000 0.864 91 S HN 1.062 nan 8.310 nan 0.000 0.471 92 S N 1.407 117.117 115.700 0.016 0.000 2.353 92 S HA -0.112 4.358 4.470 -0.001 0.000 0.222 92 S C 2.074 176.726 174.600 0.088 0.000 1.035 92 S CA 1.826 60.060 58.200 0.057 0.000 1.025 92 S CB -1.247 61.980 63.200 0.045 0.000 0.902 92 S HN 0.484 nan 8.310 nan 0.000 0.440 93 S N 2.660 118.389 115.700 0.049 0.000 2.380 93 S HA -0.120 4.350 4.470 -0.001 0.000 0.229 93 S C 1.872 176.510 174.600 0.063 0.000 1.050 93 S CA 1.879 60.109 58.200 0.051 0.000 1.100 93 S CB -0.963 62.291 63.200 0.090 0.000 0.984 93 S HN 0.491 nan 8.310 nan 0.000 0.434 94 L N -0.649 120.597 121.223 0.039 0.000 2.081 94 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 94 L C 2.375 179.316 176.870 0.117 0.000 1.080 94 L CA 1.635 56.518 54.840 0.072 0.000 0.754 94 L CB -0.473 41.587 42.059 0.003 0.000 0.893 94 L HN 0.343 nan 8.230 nan 0.000 0.433 95 Y N 0.879 121.162 120.300 -0.028 0.000 2.263 95 Y HA -0.187 4.363 4.550 -0.001 0.000 0.292 95 Y C 2.412 178.271 175.900 -0.068 0.000 1.130 95 Y CA 1.214 59.277 58.100 -0.061 0.000 1.179 95 Y CB -0.078 38.353 38.460 -0.050 0.000 0.998 95 Y HN 0.189 nan 8.280 nan 0.000 0.532 96 E N -0.211 120.019 120.200 0.051 0.000 2.333 96 E HA -0.203 4.147 4.350 -0.001 0.000 0.200 96 E C 0.736 177.264 176.600 -0.121 0.000 1.010 96 E CA 0.607 56.992 56.400 -0.026 0.000 0.841 96 E CB -0.047 29.668 29.700 0.026 0.000 0.757 96 E HN 0.264 nan 8.360 nan 0.000 0.508 97 R N 0.611 121.021 120.500 -0.149 0.000 2.935 97 R HA 0.136 4.475 4.340 -0.001 0.000 0.354 97 R C 1.079 177.172 176.300 -0.345 0.000 1.206 97 R CA -0.128 55.844 56.100 -0.213 0.000 1.082 97 R CB 0.352 30.521 30.300 -0.219 0.000 1.431 97 R HN -0.025 nan 8.270 nan 0.000 0.582 98 R N -0.059 120.096 120.500 -0.575 0.000 2.193 98 R HA -0.040 4.299 4.340 -0.001 0.000 0.229 98 R C 0.232 175.988 176.300 -0.907 0.000 1.110 98 R CA 1.551 57.120 56.100 -0.885 0.000 0.988 98 R CB -0.061 29.357 30.300 -1.471 0.000 0.871 98 R HN 0.050 nan 8.270 nan 0.000 0.458 99 F N -1.184 118.637 119.950 -0.214 0.000 2.772 99 F HA 0.486 5.013 4.527 -0.001 0.000 0.302 99 F C 0.489 176.208 175.800 -0.135 0.000 1.136 99 F CA -0.189 57.721 58.000 -0.150 0.000 1.322 99 F CB 1.470 40.397 39.000 -0.121 0.000 0.967 99 F HN 0.101 nan 8.300 nan 0.000 0.513 100 G N 1.658 110.403 108.800 -0.092 0.000 4.193 100 G HA2 0.152 4.112 3.960 -0.001 0.000 0.238 100 G HA3 0.152 4.112 3.960 -0.001 0.000 0.238 100 G C -2.931 171.795 174.900 -0.290 0.000 3.770 100 G CA -0.635 44.391 45.100 -0.123 0.000 0.587 100 G HN -0.125 nan 8.290 nan 0.000 0.219 101 P HA 0.241 nan 4.420 nan 0.000 0.272 101 P C -0.727 176.250 177.300 -0.538 0.000 1.240 101 P CA -0.118 62.709 63.100 -0.454 0.000 0.791 101 P CB 1.134 32.556 31.700 -0.465 0.000 0.978 102 Y N -0.280 119.844 120.300 -0.293 0.000 2.309 102 Y HA 0.232 4.782 4.550 -0.001 0.000 0.327 102 Y C 0.808 176.557 175.900 -0.252 0.000 1.172 102 Y CA -0.063 57.946 58.100 -0.152 0.000 1.280 102 Y CB 0.252 38.658 38.460 -0.090 0.000 1.234 102 Y HN 0.175 nan 8.280 nan 0.000 0.512 103 F N 3.521 123.553 119.950 0.136 0.000 2.541 103 F HA 0.369 4.895 4.527 -0.001 0.000 0.351 103 F C 0.222 176.081 175.800 0.098 0.000 1.209 103 F CA -0.469 57.586 58.000 0.091 0.000 1.277 103 F CB -0.204 38.829 39.000 0.055 0.000 1.632 103 F HN 0.235 nan 8.300 nan 0.000 0.619 104 V N -1.011 119.001 119.914 0.163 0.000 3.119 104 V HA 1.034 5.154 4.120 -0.001 0.000 0.311 104 V C -0.121 176.040 176.094 0.112 0.000 1.259 104 V CA -1.056 61.329 62.300 0.141 0.000 1.067 104 V CB 1.697 33.587 31.823 0.112 0.000 1.123 104 V HN 0.327 nan 8.190 nan 0.000 0.463 105 G N 1.366 110.233 108.800 0.111 0.000 3.582 105 G HA2 0.598 4.558 3.960 -0.001 0.000 0.302 105 G HA3 0.598 4.558 3.960 -0.001 0.000 0.302 105 G C -2.752 172.226 174.900 0.130 0.000 1.418 105 G CA -0.931 44.241 45.100 0.119 0.000 0.718 105 G HN 0.699 nan 8.290 nan 0.000 0.479 106 P HA 0.426 nan 4.420 nan 0.000 0.273 106 P C -0.427 177.032 177.300 0.265 0.000 1.250 106 P CA -0.397 62.781 63.100 0.128 0.000 0.793 106 P CB 2.139 33.779 31.700 -0.100 0.000 1.011 107 V N 0.594 120.643 119.914 0.226 0.000 2.674 107 V HA 0.065 4.185 4.120 -0.001 0.000 0.279 107 V C 0.106 176.284 176.094 0.141 0.000 1.051 107 V CA -0.580 61.830 62.300 0.184 0.000 0.912 107 V CB 1.813 33.690 31.823 0.090 0.000 1.044 107 V HN 0.241 nan 8.190 nan 0.000 0.464 108 V N 3.073 123.076 119.914 0.147 0.000 2.834 108 V HA 0.911 5.030 4.120 -0.001 0.000 0.301 108 V C 0.514 176.537 176.094 -0.118 0.000 1.066 108 V CA 0.187 62.518 62.300 0.052 0.000 1.052 108 V CB 1.715 33.549 31.823 0.018 0.000 1.021 108 V HN 1.134 nan 8.190 nan 0.000 0.480 109 A N 2.175 124.937 122.820 -0.097 0.000 2.534 109 A HA 0.788 5.108 4.320 -0.001 0.000 0.300 109 A C -0.347 177.210 177.584 -0.044 0.000 1.054 109 A CA 0.218 52.185 52.037 -0.116 0.000 0.858 109 A CB 1.122 20.081 19.000 -0.069 0.000 1.333 109 A HN 1.490 nan 8.150 nan 0.000 0.391 110 G N 0.275 109.066 108.800 -0.015 0.000 2.619 110 G HA2 0.647 4.607 3.960 -0.001 0.000 0.305 110 G HA3 0.647 4.607 3.960 -0.001 0.000 0.305 110 G C -1.644 173.338 174.900 0.137 0.000 1.330 110 G CA -0.519 44.616 45.100 0.058 0.000 0.789 110 G HN 0.838 nan 8.290 nan 0.000 0.487 111 I N 1.081 121.759 120.570 0.181 0.000 2.509 111 I HA 0.288 4.458 4.170 -0.001 0.000 0.293 111 I C -0.665 175.610 176.117 0.264 0.000 1.020 111 I CA -0.962 60.453 61.300 0.193 0.000 1.088 111 I CB 2.179 40.258 38.000 0.133 0.000 1.267 111 I HN 0.365 nan 8.210 nan 0.000 0.430 112 N N 3.812 122.636 118.700 0.206 0.000 2.399 112 N HA 0.001 4.741 4.740 -0.001 0.000 0.259 112 N C 1.082 176.670 175.510 0.129 0.000 1.160 112 N CA 0.101 53.271 53.050 0.200 0.000 0.946 112 N CB 1.074 39.641 38.487 0.133 0.000 1.156 112 N HN 0.698 nan 8.380 nan 0.000 0.489 113 S N 3.129 118.893 115.700 0.107 0.000 2.488 113 S HA -0.098 4.372 4.470 -0.001 0.000 0.246 113 S C 1.423 176.023 174.600 0.000 0.000 0.992 113 S CA 0.742 58.920 58.200 -0.037 0.000 0.963 113 S CB 0.178 63.252 63.200 -0.211 0.000 0.754 113 S HN 0.446 nan 8.310 nan 0.000 0.519 114 K N 1.449 121.872 120.400 0.038 0.000 2.159 114 K HA 0.146 4.466 4.320 -0.001 0.000 0.210 114 K C 2.787 179.401 176.600 0.025 0.000 1.026 114 K CA 1.292 57.597 56.287 0.030 0.000 0.959 114 K CB -0.820 31.705 32.500 0.042 0.000 0.890 114 K HN 0.513 nan 8.250 nan 0.000 0.459 115 S N -0.720 114.998 115.700 0.030 0.000 2.343 115 S HA -0.053 4.417 4.470 -0.001 0.000 0.219 115 S C 1.526 176.138 174.600 0.021 0.000 1.033 115 S CA 1.845 60.057 58.200 0.020 0.000 1.014 115 S CB -0.419 62.789 63.200 0.013 0.000 0.915 115 S HN 0.495 nan 8.310 nan 0.000 0.435 116 G N 0.909 109.730 108.800 0.034 0.000 2.168 116 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.197 116 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.197 116 G C -0.116 174.809 174.900 0.041 0.000 0.997 116 G CA 0.129 45.249 45.100 0.034 0.000 0.658 116 G HN 0.851 nan 8.290 nan 0.000 0.513 117 K N 1.067 121.492 120.400 0.042 0.000 2.174 117 K HA 0.586 4.905 4.320 -0.001 0.000 0.275 117 K C -2.439 174.206 176.600 0.075 0.000 1.015 117 K CA -1.845 54.465 56.287 0.039 0.000 0.933 117 K CB 1.231 33.735 32.500 0.007 0.000 1.025 117 K HN -0.005 nan 8.250 nan 0.000 0.463 118 P HA 0.061 nan 4.420 nan 0.000 0.271 118 P C -1.437 175.984 177.300 0.203 0.000 1.218 118 P CA 0.064 63.240 63.100 0.126 0.000 0.780 118 P CB 0.293 32.052 31.700 0.099 0.000 0.901 119 F N 4.172 124.138 119.950 0.028 0.000 2.581 119 F HA 0.628 5.154 4.527 -0.001 0.000 0.311 119 F C -1.051 174.760 175.800 0.019 0.000 1.113 119 F CA -1.258 56.754 58.000 0.021 0.000 0.935 119 F CB 1.297 40.316 39.000 0.032 0.000 1.232 119 F HN 0.172 nan 8.300 nan 0.000 0.445 120 I N 3.167 123.931 120.570 0.323 0.000 2.692 120 I HA 0.949 5.119 4.170 -0.001 0.000 0.293 120 I C -1.720 174.337 176.117 -0.100 0.000 1.200 120 I CA -0.593 60.676 61.300 -0.053 0.000 1.036 120 I CB 1.943 39.964 38.000 0.033 0.000 1.258 120 I HN 0.631 nan 8.210 nan 0.000 0.421 121 A N 3.348 126.016 122.820 -0.254 0.000 2.594 121 A HA 0.969 5.288 4.320 -0.001 0.000 0.295 121 A C -0.696 176.721 177.584 -0.278 0.000 1.071 121 A CA -0.265 51.613 52.037 -0.264 0.000 0.685 121 A CB 1.596 20.353 19.000 -0.405 0.000 1.285 121 A HN 1.255 nan 8.150 nan 0.000 0.405 122 G N -0.417 108.169 108.800 -0.357 0.000 2.533 122 G HA2 0.819 4.779 3.960 -0.001 0.000 0.304 122 G HA3 0.819 4.779 3.960 -0.001 0.000 0.304 122 G C -1.365 173.288 174.900 -0.412 0.000 1.263 122 G CA -0.586 44.390 45.100 -0.208 0.000 0.964 122 G HN 0.631 nan 8.290 nan 0.000 0.479 123 F N -0.223 119.724 119.950 -0.004 0.000 2.645 123 F HA 0.463 4.990 4.527 -0.001 0.000 0.310 123 F C -0.340 175.471 175.800 0.017 0.000 1.102 123 F CA -1.349 56.649 58.000 -0.003 0.000 0.952 123 F CB 2.016 41.003 39.000 -0.022 0.000 1.326 123 F HN 0.548 nan 8.300 nan 0.000 0.456 124 D N 1.161 121.700 120.400 0.231 0.000 2.384 124 D HA 0.292 4.932 4.640 -0.001 0.000 0.250 124 D C 1.315 177.683 176.300 0.112 0.000 1.029 124 D CA -0.622 53.464 54.000 0.143 0.000 0.990 124 D CB 1.266 42.129 40.800 0.104 0.000 1.175 124 D HN 0.695 nan 8.370 nan 0.000 0.532 125 L N -1.080 120.178 121.223 0.059 0.000 2.103 125 L HA -0.219 4.121 4.340 -0.001 0.000 0.215 125 L C 2.075 178.941 176.870 -0.006 0.000 1.080 125 L CA 1.772 56.610 54.840 -0.003 0.000 0.764 125 L CB -1.144 40.855 42.059 -0.101 0.000 0.890 125 L HN 0.522 nan 8.230 nan 0.000 0.435 126 I N -2.801 117.783 120.570 0.024 0.000 3.684 126 I HA 0.414 4.584 4.170 -0.001 0.000 0.304 126 I C 1.331 177.563 176.117 0.192 0.000 1.278 126 I CA 0.464 61.807 61.300 0.071 0.000 1.272 126 I CB -0.153 37.887 38.000 0.067 0.000 1.029 126 I HN 0.435 nan 8.210 nan 0.000 0.458 127 G N 1.258 110.143 108.800 0.142 0.000 2.163 127 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.213 127 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.213 127 G C 0.342 175.351 174.900 0.182 0.000 0.991 127 G CA -0.080 45.119 45.100 0.165 0.000 0.653 127 G HN 0.581 nan 8.290 nan 0.000 0.518 128 C N 1.960 121.335 119.300 0.126 0.000 2.633 128 C HA 0.542 5.002 4.460 -0.001 0.000 0.415 128 C C 1.502 176.524 174.990 0.055 0.000 1.393 128 C CA -0.666 58.386 59.018 0.056 0.000 1.700 128 C CB -1.348 26.411 27.740 0.033 0.000 2.541 128 C HN 0.386 nan 8.230 nan 0.000 0.603 129 I N 4.689 125.245 120.570 -0.025 0.000 2.886 129 I HA 0.361 4.531 4.170 -0.001 0.000 0.299 129 I C -0.123 175.875 176.117 -0.198 0.000 1.044 129 I CA 0.343 61.525 61.300 -0.197 0.000 1.310 129 I CB 0.972 38.874 38.000 -0.164 0.000 1.441 129 I HN 0.721 nan 8.210 nan 0.000 0.578 130 D N 2.758 122.982 120.400 -0.293 0.000 2.312 130 D HA 0.157 4.796 4.640 -0.001 0.000 0.229 130 D C -0.925 175.282 176.300 -0.155 0.000 1.337 130 D CA -0.375 53.516 54.000 -0.182 0.000 0.964 130 D CB 0.783 41.499 40.800 -0.140 0.000 1.456 130 D HN 0.407 nan 8.370 nan 0.000 0.547 131 E N 1.201 121.351 120.200 -0.083 0.000 2.318 131 E HA 0.765 5.115 4.350 -0.001 0.000 0.265 131 E C -0.605 175.961 176.600 -0.056 0.000 1.069 131 E CA -1.023 55.373 56.400 -0.006 0.000 0.893 131 E CB 1.787 31.503 29.700 0.027 0.000 1.076 131 E HN 0.488 nan 8.360 nan 0.000 0.414 132 A N 1.299 124.093 122.820 -0.044 0.000 2.577 132 A HA 0.250 4.569 4.320 -0.001 0.000 0.297 132 A C -0.230 177.300 177.584 -0.091 0.000 1.060 132 A CA -0.813 51.150 52.037 -0.123 0.000 0.697 132 A CB 1.086 19.955 19.000 -0.218 0.000 1.281 132 A HN 0.598 nan 8.150 nan 0.000 0.402 133 K N 0.215 120.548 120.400 -0.113 0.000 2.418 133 K HA 0.077 4.397 4.320 -0.001 0.000 0.195 133 K C 0.371 176.927 176.600 -0.073 0.000 1.035 133 K CA 1.926 58.183 56.287 -0.051 0.000 1.003 133 K CB 0.010 32.495 32.500 -0.026 0.000 0.793 133 K HN 0.623 nan 8.250 nan 0.000 0.494 134 D N -0.171 120.054 120.400 -0.291 0.000 2.943 134 D HA 0.128 4.767 4.640 -0.001 0.000 0.282 134 D C 0.232 176.298 176.300 -0.390 0.000 1.148 134 D CA 0.059 53.690 54.000 -0.614 0.000 1.006 134 D CB -0.083 40.061 40.800 -1.093 0.000 1.168 134 D HN 0.270 nan 8.370 nan 0.000 0.450 135 F N -1.393 118.370 119.950 -0.312 0.000 2.693 135 F HA 0.639 5.166 4.527 -0.001 0.000 0.309 135 F C -1.825 173.946 175.800 -0.048 0.000 1.129 135 F CA -1.602 56.307 58.000 -0.152 0.000 0.948 135 F CB 1.308 40.215 39.000 -0.156 0.000 1.315 135 F HN -0.230 nan 8.300 nan 0.000 0.447 136 I N 3.135 123.839 120.570 0.223 0.000 2.582 136 I HA 0.715 4.885 4.170 -0.001 0.000 0.292 136 I C -0.814 175.359 176.117 0.094 0.000 1.066 136 I CA -0.907 60.472 61.300 0.132 0.000 1.053 136 I CB 1.866 39.891 38.000 0.041 0.000 1.241 136 I HN 0.835 nan 8.210 nan 0.000 0.421 137 V N 2.433 122.337 119.914 -0.017 0.000 3.007 137 V HA 0.985 5.104 4.120 -0.001 0.000 0.311 137 V C -0.682 175.311 176.094 -0.167 0.000 1.120 137 V CA -0.515 61.679 62.300 -0.177 0.000 0.980 137 V CB 2.084 33.628 31.823 -0.465 0.000 1.033 137 V HN 0.957 nan 8.190 nan 0.000 0.429 138 S N 1.769 117.398 115.700 -0.119 0.000 2.556 138 S HA 0.952 5.422 4.470 -0.001 0.000 0.280 138 S C -0.314 174.266 174.600 -0.033 0.000 1.141 138 S CA 0.664 58.834 58.200 -0.051 0.000 0.883 138 S CB 1.062 64.275 63.200 0.022 0.000 1.103 138 S HN 3.094 nan 8.310 nan 0.000 0.453 139 G N 1.641 110.435 108.800 -0.010 0.000 2.325 139 G HA2 0.251 4.210 3.960 -0.001 0.000 0.285 139 G HA3 0.251 4.210 3.960 -0.001 0.000 0.285 139 G C 0.506 175.406 174.900 0.000 0.000 1.303 139 G CA 0.726 45.828 45.100 0.004 0.000 0.970 139 G HN 1.875 nan 8.290 nan 0.000 0.490 140 T N -1.843 112.711 114.554 0.001 0.000 2.777 140 T HA 0.288 4.637 4.350 -0.001 0.000 0.266 140 T C 2.083 176.777 174.700 -0.010 0.000 1.040 140 T CA 2.257 64.356 62.100 -0.001 0.000 1.141 140 T CB -0.185 68.677 68.868 -0.008 0.000 0.868 140 T HN 1.981 nan 8.240 nan 0.000 0.444 141 A N 1.107 123.913 122.820 -0.024 0.000 2.579 141 A HA 0.561 4.881 4.320 -0.001 0.000 0.273 141 A C 2.150 179.698 177.584 -0.059 0.000 1.363 141 A CA 0.540 52.559 52.037 -0.031 0.000 0.953 141 A CB -0.912 18.068 19.000 -0.033 0.000 1.034 141 A HN 0.465 nan 8.150 nan 0.000 0.536 142 S N 0.587 116.250 115.700 -0.062 0.000 2.365 142 S HA -0.219 4.251 4.470 -0.001 0.000 0.225 142 S C 1.544 176.059 174.600 -0.142 0.000 1.039 142 S CA 2.202 60.319 58.200 -0.137 0.000 1.033 142 S CB -0.278 62.885 63.200 -0.061 0.000 0.887 142 S HN 0.666 nan 8.310 nan 0.000 0.447 143 D N 0.692 121.103 120.400 0.017 0.000 2.117 143 D HA -0.051 4.589 4.640 -0.001 0.000 0.198 143 D C 2.214 178.556 176.300 0.070 0.000 0.982 143 D CA 1.064 55.137 54.000 0.122 0.000 0.828 143 D CB -0.737 40.134 40.800 0.118 0.000 0.967 143 D HN 0.461 nan 8.370 nan 0.000 0.464 144 Q N 0.239 120.047 119.800 0.012 0.000 2.248 144 Q HA -0.070 4.269 4.340 -0.001 0.000 0.208 144 Q C 2.266 178.248 176.000 -0.031 0.000 0.984 144 Q CA 0.662 56.464 55.803 -0.002 0.000 0.875 144 Q CB -0.278 28.450 28.738 -0.016 0.000 0.910 144 Q HN 0.321 nan 8.270 nan 0.000 0.433 145 L N -1.588 119.581 121.223 -0.090 0.000 2.095 145 L HA -0.071 4.268 4.340 -0.001 0.000 0.204 145 L C 1.657 178.456 176.870 -0.119 0.000 1.080 145 L CA 0.616 55.362 54.840 -0.157 0.000 0.759 145 L CB -0.249 41.658 42.059 -0.254 0.000 0.914 145 L HN 0.173 nan 8.230 nan 0.000 0.439 146 F N 0.352 120.292 119.950 -0.017 0.000 2.202 146 F HA -0.129 4.397 4.527 -0.001 0.000 0.301 146 F C 2.380 178.160 175.800 -0.033 0.000 1.082 146 F CA 1.192 59.201 58.000 0.015 0.000 1.313 146 F CB -1.332 37.717 39.000 0.081 0.000 1.024 146 F HN 0.030 nan 8.300 nan 0.000 0.495 147 G N -0.924 107.964 108.800 0.148 0.000 2.403 147 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.216 147 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.216 147 G C 1.675 176.577 174.900 0.003 0.000 1.154 147 G CA 0.522 45.665 45.100 0.070 0.000 0.784 147 G HN 0.090 nan 8.290 nan 0.000 0.538 148 M N 0.320 119.893 119.600 -0.044 0.000 2.193 148 M HA 0.046 4.525 4.480 -0.001 0.000 0.265 148 M C 2.679 178.887 176.300 -0.154 0.000 1.071 148 M CA 0.595 55.845 55.300 -0.084 0.000 1.140 148 M CB -1.226 31.318 32.600 -0.093 0.000 1.369 148 M HN 0.248 nan 8.290 nan 0.000 0.423 149 C N 0.208 119.325 119.300 -0.305 0.000 2.435 149 C HA -0.091 4.368 4.460 -0.001 0.000 0.279 149 C C 2.214 176.904 174.990 -0.500 0.000 1.321 149 C CA 0.590 59.204 59.018 -0.673 0.000 1.752 149 C CB -0.978 25.808 27.740 -1.590 0.000 1.959 149 C HN 0.486 nan 8.230 nan 0.000 0.500 150 E N 0.570 120.661 120.200 -0.183 0.000 2.365 150 E HA 0.038 4.387 4.350 -0.001 0.000 0.188 150 E C 1.401 178.039 176.600 0.063 0.000 1.102 150 E CA 0.238 56.682 56.400 0.073 0.000 0.927 150 E CB -0.054 29.736 29.700 0.149 0.000 1.073 150 E HN 0.569 nan 8.360 nan 0.000 0.467 151 S N -1.686 114.025 115.700 0.018 0.000 3.792 151 S HA 0.172 4.642 4.470 -0.001 0.000 0.229 151 S C 1.331 175.946 174.600 0.026 0.000 1.118 151 S CA -0.278 57.938 58.200 0.027 0.000 0.877 151 S CB -0.007 63.196 63.200 0.005 0.000 1.077 151 S HN 0.210 nan 8.310 nan 0.000 0.546 152 L N 0.996 122.216 121.223 -0.004 0.000 2.465 152 L HA 0.171 4.510 4.340 -0.001 0.000 0.224 152 L C 0.767 177.645 176.870 0.013 0.000 1.145 152 L CA 0.552 55.386 54.840 -0.011 0.000 0.834 152 L CB -0.460 41.575 42.059 -0.039 0.000 0.944 152 L HN 0.304 nan 8.230 nan 0.000 0.451 153 Y N 2.093 122.361 120.300 -0.054 0.000 2.397 153 Y HA 0.184 4.734 4.550 -0.000 0.000 0.335 153 Y C 0.219 176.148 175.900 0.049 0.000 1.213 153 Y CA -0.197 57.910 58.100 0.011 0.000 1.391 153 Y CB 0.564 39.083 38.460 0.098 0.000 1.293 153 Y HN 0.008 nan 8.280 nan 0.000 0.557 154 E N 6.743 126.377 120.200 -0.944 0.000 2.311 154 E HA 0.344 4.693 4.350 -0.001 0.000 0.281 154 E C -2.877 173.247 176.600 -0.793 0.000 0.905 154 E CA -2.468 53.593 56.400 -0.566 0.000 0.778 154 E CB 1.734 31.267 29.700 -0.278 0.000 1.240 154 E HN 0.391 nan 8.360 nan 0.000 0.410 155 P HA 0.079 nan 4.420 nan 0.000 0.267 155 P C -1.009 176.225 177.300 -0.111 0.000 1.200 155 P CA 0.249 63.287 63.100 -0.103 0.000 0.772 155 P CB 0.271 32.011 31.700 0.067 0.000 0.855 156 N N -0.486 118.192 118.700 -0.037 0.000 2.705 156 N HA -0.192 4.548 4.740 -0.001 0.000 0.255 156 N C -0.577 174.903 175.510 -0.050 0.000 1.008 156 N CA 0.319 53.356 53.050 -0.022 0.000 0.742 156 N CB -1.584 36.900 38.487 -0.005 0.000 0.906 156 N HN 0.351 nan 8.380 nan 0.000 0.541 157 L N -0.187 120.988 121.223 -0.081 0.000 2.464 157 L HA 0.171 4.511 4.340 -0.001 0.000 0.264 157 L C 1.202 178.059 176.870 -0.021 0.000 1.199 157 L CA -0.131 54.669 54.840 -0.066 0.000 0.818 157 L CB 0.388 42.395 42.059 -0.087 0.000 1.102 157 L HN 0.210 nan 8.230 nan 0.000 0.473 158 E N 2.534 122.726 120.200 -0.012 0.000 2.331 158 E HA 0.116 4.465 4.350 -0.001 0.000 0.272 158 E C -1.545 175.064 176.600 0.015 0.000 1.036 158 E CA -1.790 54.611 56.400 0.001 0.000 0.864 158 E CB 1.055 30.755 29.700 0.000 0.000 1.035 158 E HN 0.326 nan 8.360 nan 0.000 0.408 159 P HA -0.217 nan 4.420 nan 0.000 0.218 159 P C 0.376 177.709 177.300 0.055 0.000 1.150 159 P CA 1.519 64.639 63.100 0.033 0.000 0.841 159 P CB 0.447 32.155 31.700 0.013 0.000 0.784 160 E N -0.471 119.750 120.200 0.035 0.000 2.208 160 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 160 E C 1.776 178.437 176.600 0.102 0.000 0.988 160 E CA 0.912 57.340 56.400 0.046 0.000 0.828 160 E CB -0.576 29.129 29.700 0.009 0.000 0.763 160 E HN 0.337 nan 8.360 nan 0.000 0.478 161 D N -0.167 120.272 120.400 0.065 0.000 2.240 161 D HA -0.024 4.616 4.640 -0.001 0.000 0.206 161 D C 1.813 178.142 176.300 0.048 0.000 0.963 161 D CA 0.199 54.229 54.000 0.051 0.000 0.863 161 D CB 0.091 40.896 40.800 0.008 0.000 0.973 161 D HN 0.077 nan 8.370 nan 0.000 0.501 162 L N 0.819 122.074 121.223 0.053 0.000 2.017 162 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 162 L C 2.132 179.043 176.870 0.068 0.000 1.073 162 L CA 1.379 56.246 54.840 0.044 0.000 0.745 162 L CB -0.938 41.155 42.059 0.057 0.000 0.894 162 L HN -0.051 nan 8.230 nan 0.000 0.432 163 F N 0.288 120.230 119.950 -0.014 0.000 2.154 163 F HA -0.241 4.286 4.527 -0.001 0.000 0.301 163 F C 2.276 178.069 175.800 -0.013 0.000 1.087 163 F CA 1.948 59.940 58.000 -0.014 0.000 1.274 163 F CB -0.141 38.847 39.000 -0.019 0.000 1.009 163 F HN 0.197 nan 8.300 nan 0.000 0.485 164 E N -0.243 119.947 120.200 -0.018 0.000 2.076 164 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 164 E C 2.309 178.813 176.600 -0.160 0.000 0.979 164 E CA 1.601 57.925 56.400 -0.127 0.000 0.807 164 E CB -0.758 28.964 29.700 0.036 0.000 0.761 164 E HN 0.391 nan 8.360 nan 0.000 0.454 165 T N 2.158 116.655 114.554 -0.095 0.000 2.701 165 T HA -0.074 4.275 4.350 -0.001 0.000 0.263 165 T C 2.080 176.717 174.700 -0.105 0.000 1.040 165 T CA 0.821 62.870 62.100 -0.084 0.000 1.147 165 T CB -0.282 68.552 68.868 -0.058 0.000 0.865 165 T HN 0.118 nan 8.240 nan 0.000 0.426 166 I N 0.737 121.245 120.570 -0.105 0.000 2.208 166 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 166 I C 2.443 178.459 176.117 -0.168 0.000 1.097 166 I CA 1.161 62.399 61.300 -0.103 0.000 1.363 166 I CB -0.107 37.854 38.000 -0.065 0.000 1.051 166 I HN 0.162 nan 8.210 nan 0.000 0.413 167 S N 0.420 115.941 115.700 -0.297 0.000 2.359 167 S HA -0.236 4.233 4.470 -0.001 0.000 0.224 167 S C 1.847 176.328 174.600 -0.199 0.000 1.035 167 S CA 1.253 59.258 58.200 -0.325 0.000 1.018 167 S CB -0.296 62.546 63.200 -0.597 0.000 0.876 167 S HN 0.498 nan 8.310 nan 0.000 0.448 168 Q N 0.773 120.467 119.800 -0.177 0.000 2.181 168 Q HA -0.029 4.310 4.340 -0.001 0.000 0.205 168 Q C 2.426 178.373 176.000 -0.090 0.000 0.980 168 Q CA 1.388 57.124 55.803 -0.112 0.000 0.862 168 Q CB -0.644 28.039 28.738 -0.092 0.000 0.905 168 Q HN 0.587 nan 8.270 nan 0.000 0.429 169 A N 0.954 123.715 122.820 -0.099 0.000 1.855 169 A HA -0.131 4.189 4.320 -0.001 0.000 0.215 169 A C 2.176 179.710 177.584 -0.084 0.000 1.191 169 A CA 1.119 53.100 52.037 -0.094 0.000 0.613 169 A CB -0.858 18.073 19.000 -0.115 0.000 0.829 169 A HN 0.342 nan 8.150 nan 0.000 0.442 170 L N -0.682 120.490 121.223 -0.086 0.000 1.944 170 L HA -0.202 4.138 4.340 -0.001 0.000 0.218 170 L C 2.348 179.187 176.870 -0.051 0.000 1.075 170 L CA 1.583 56.382 54.840 -0.068 0.000 0.767 170 L CB -0.357 41.661 42.059 -0.068 0.000 0.890 170 L HN 0.290 nan 8.230 nan 0.000 0.434 171 L N 0.492 121.683 121.223 -0.055 0.000 2.058 171 L HA -0.363 3.977 4.340 -0.001 0.000 0.226 171 L C 2.413 179.270 176.870 -0.022 0.000 1.089 171 L CA 2.089 56.909 54.840 -0.034 0.000 0.799 171 L CB -1.848 40.185 42.059 -0.044 0.000 0.900 171 L HN 0.535 nan 8.230 nan 0.000 0.442 172 N N -1.133 117.547 118.700 -0.032 0.000 2.354 172 N HA -0.027 4.712 4.740 -0.001 0.000 0.179 172 N C 1.730 177.228 175.510 -0.021 0.000 1.021 172 N CA 1.132 54.168 53.050 -0.023 0.000 0.887 172 N CB 0.192 38.662 38.487 -0.027 0.000 0.974 172 N HN 0.366 nan 8.380 nan 0.000 0.437 173 A N 1.300 124.102 122.820 -0.030 0.000 1.874 173 A HA 0.150 4.469 4.320 -0.001 0.000 0.214 173 A C 2.316 179.888 177.584 -0.019 0.000 1.189 173 A CA 1.362 53.382 52.037 -0.029 0.000 0.615 173 A CB -0.653 18.319 19.000 -0.047 0.000 0.830 173 A HN 0.244 nan 8.150 nan 0.000 0.443 174 A N -0.093 122.717 122.820 -0.015 0.000 2.131 174 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 174 A C 1.471 179.059 177.584 0.007 0.000 1.158 174 A CA 1.988 54.023 52.037 -0.003 0.000 0.665 174 A CB -0.526 18.479 19.000 0.009 0.000 0.795 174 A HN 0.465 nan 8.150 nan 0.000 0.460 175 D N -1.275 119.129 120.400 0.006 0.000 2.305 175 D HA 0.030 4.670 4.640 -0.001 0.000 0.206 175 D C 1.739 178.044 176.300 0.008 0.000 0.974 175 D CA 0.488 54.496 54.000 0.013 0.000 0.871 175 D CB 0.038 40.846 40.800 0.012 0.000 0.947 175 D HN 0.154 nan 8.370 nan 0.000 0.516 176 R N 0.529 121.030 120.500 0.001 0.000 2.393 176 R HA 0.170 4.509 4.340 -0.001 0.000 0.244 176 R C -0.456 175.842 176.300 -0.003 0.000 0.920 176 R CA -0.054 56.046 56.100 0.000 0.000 1.076 176 R CB 0.228 30.528 30.300 0.000 0.000 1.119 176 R HN 0.120 nan 8.270 nan 0.000 0.524 177 D N -0.759 119.637 120.400 -0.007 0.000 2.308 177 D HA 0.335 4.974 4.640 -0.001 0.000 0.242 177 D C 0.579 176.867 176.300 -0.021 0.000 1.059 177 D CA -0.295 53.696 54.000 -0.015 0.000 0.830 177 D CB 1.747 42.535 40.800 -0.019 0.000 1.161 177 D HN -0.005 nan 8.370 nan 0.000 0.494 178 A N 3.678 126.482 122.820 -0.027 0.000 2.067 178 A HA 0.086 4.406 4.320 -0.001 0.000 0.217 178 A C 1.415 178.956 177.584 -0.071 0.000 1.156 178 A CA 0.565 52.579 52.037 -0.038 0.000 0.683 178 A CB -0.215 18.766 19.000 -0.031 0.000 0.808 178 A HN 0.666 nan 8.150 nan 0.000 0.455 179 L N -0.370 120.809 121.223 -0.073 0.000 2.872 179 L HA 0.285 4.625 4.340 -0.001 0.000 0.245 179 L C -0.219 176.587 176.870 -0.107 0.000 1.211 179 L CA -0.049 54.726 54.840 -0.107 0.000 1.013 179 L CB 0.160 42.168 42.059 -0.086 0.000 1.326 179 L HN 0.089 nan 8.230 nan 0.000 0.525 180 S N -0.259 115.391 115.700 -0.082 0.000 2.547 180 S HA 0.865 5.334 4.470 -0.001 0.000 0.281 180 S C 0.132 174.717 174.600 -0.025 0.000 1.118 180 S CA -0.047 58.123 58.200 -0.050 0.000 0.947 180 S CB 2.541 65.728 63.200 -0.021 0.000 1.053 180 S HN 0.476 nan 8.310 nan 0.000 0.482 181 G N 1.252 110.062 108.800 0.017 0.000 2.553 181 G HA2 0.261 4.221 3.960 -0.001 0.000 0.106 181 G HA3 0.261 4.221 3.960 -0.001 0.000 0.106 181 G C -1.516 173.548 174.900 0.274 0.000 1.126 181 G CA -0.021 45.147 45.100 0.113 0.000 1.075 181 G HN 0.653 nan 8.290 nan 0.000 0.472 182 W N 0.630 121.952 121.300 0.037 0.000 3.904 182 W HA 0.150 4.809 4.660 -0.001 0.000 0.312 182 W C 1.193 177.748 176.519 0.060 0.000 1.159 182 W CA 2.220 59.592 57.345 0.046 0.000 0.704 182 W CB -1.599 27.892 29.460 0.050 0.000 2.209 182 W HN 2.431 nan 8.180 nan 0.000 1.468 183 G N -1.608 107.335 108.800 0.238 0.000 2.355 183 G HA2 0.578 4.538 3.960 -0.001 0.000 0.619 183 G HA3 0.578 4.538 3.960 -0.001 0.000 0.619 183 G C -0.861 174.127 174.900 0.146 0.000 1.337 183 G CA -0.197 45.006 45.100 0.172 0.000 0.993 183 G HN 1.307 nan 8.290 nan 0.000 0.599 184 A N -1.599 121.294 122.820 0.121 0.000 2.588 184 A HA 1.087 5.406 4.320 -0.001 0.000 0.290 184 A C -0.986 176.600 177.584 0.003 0.000 1.136 184 A CA 0.024 52.098 52.037 0.061 0.000 0.681 184 A CB 1.714 20.734 19.000 0.033 0.000 1.282 184 A HN 2.424 nan 8.150 nan 0.000 0.421 185 V N -0.110 119.761 119.914 -0.071 0.000 2.969 185 V HA 0.699 4.818 4.120 -0.001 0.000 0.304 185 V C -1.764 174.292 176.094 -0.063 0.000 1.192 185 V CA -0.345 61.818 62.300 -0.228 0.000 0.962 185 V CB 1.943 33.501 31.823 -0.442 0.000 1.045 185 V HN 1.229 nan 8.190 nan 0.000 0.428 186 V N 6.364 126.251 119.914 -0.044 0.000 2.789 186 V HA 0.655 4.775 4.120 -0.001 0.000 0.311 186 V C -1.458 174.700 176.094 0.106 0.000 1.073 186 V CA -0.661 61.693 62.300 0.090 0.000 0.921 186 V CB 2.202 34.077 31.823 0.086 0.000 1.009 186 V HN 0.851 nan 8.190 nan 0.000 0.426 187 Y N 3.502 123.776 120.300 -0.044 0.000 2.446 187 Y HA 0.667 5.217 4.550 -0.001 0.000 0.345 187 Y C -0.177 175.672 175.900 -0.085 0.000 0.984 187 Y CA -1.302 56.748 58.100 -0.083 0.000 1.058 187 Y CB 1.965 40.318 38.460 -0.178 0.000 1.220 187 Y HN 0.303 nan 8.280 nan 0.000 0.455 188 I N 5.121 125.723 120.570 0.053 0.000 2.420 188 I HA 0.325 4.494 4.170 -0.001 0.000 0.282 188 I C -0.596 175.490 176.117 -0.051 0.000 1.019 188 I CA -0.853 60.455 61.300 0.012 0.000 1.130 188 I CB 0.861 38.879 38.000 0.030 0.000 1.262 188 I HN 0.523 nan 8.210 nan 0.000 0.454 189 I N 6.584 127.089 120.570 -0.109 0.000 2.304 189 I HA 0.299 4.469 4.170 -0.001 0.000 0.291 189 I C 0.515 176.597 176.117 -0.058 0.000 1.018 189 I CA -0.385 60.829 61.300 -0.144 0.000 1.260 189 I CB 0.897 38.712 38.000 -0.309 0.000 1.390 189 I HN 0.451 nan 8.210 nan 0.000 0.475 190 K N 5.066 125.448 120.400 -0.029 0.000 2.380 190 K HA 0.447 4.766 4.320 -0.001 0.000 0.243 190 K C 0.770 177.376 176.600 0.010 0.000 1.071 190 K CA -1.004 55.280 56.287 -0.005 0.000 0.942 190 K CB 1.040 33.536 32.500 -0.006 0.000 1.324 190 K HN 0.275 nan 8.250 nan 0.000 0.517 191 K N 1.116 121.523 120.400 0.012 0.000 2.009 191 K HA -0.145 4.175 4.320 -0.001 0.000 0.210 191 K C 0.766 177.368 176.600 0.004 0.000 1.049 191 K CA 1.777 58.071 56.287 0.011 0.000 0.929 191 K CB -0.643 31.859 32.500 0.003 0.000 0.714 191 K HN 0.778 nan 8.250 nan 0.000 0.440 192 D N 0.676 121.076 120.400 0.001 0.000 2.624 192 D HA 0.039 4.679 4.640 -0.001 0.000 0.257 192 D C -0.655 175.647 176.300 0.003 0.000 1.167 192 D CA -0.614 53.386 54.000 0.000 0.000 1.086 192 D CB 0.517 41.314 40.800 -0.005 0.000 1.210 192 D HN 0.220 nan 8.370 nan 0.000 0.631 193 E N -1.038 119.163 120.200 0.002 0.000 1.072 193 E HA -0.129 4.220 4.350 -0.001 0.000 0.370 193 E C -1.346 175.252 176.600 -0.002 0.000 0.616 193 E CA 0.054 56.453 56.400 -0.001 0.000 1.392 193 E CB -0.591 29.102 29.700 -0.011 0.000 0.261 193 E HN 0.245 nan 8.360 nan 0.000 0.369 194 V N 4.489 124.407 119.914 0.007 0.000 2.444 194 V HA 0.358 4.478 4.120 -0.001 0.000 0.294 194 V C 0.013 176.098 176.094 -0.016 0.000 1.022 194 V CA -0.910 61.395 62.300 0.008 0.000 0.850 194 V CB 1.817 33.686 31.823 0.076 0.000 0.992 194 V HN 0.582 nan 8.190 nan 0.000 0.426 195 V N 5.104 124.988 119.914 -0.051 0.000 2.398 195 V HA 0.482 4.602 4.120 -0.001 0.000 0.286 195 V C 0.035 176.027 176.094 -0.170 0.000 1.026 195 V CA -0.701 61.542 62.300 -0.095 0.000 0.868 195 V CB 1.727 33.488 31.823 -0.104 0.000 0.982 195 V HN 0.841 nan 8.190 nan 0.000 0.443 196 K N 4.858 125.114 120.400 -0.240 0.000 2.207 196 K HA 0.772 5.092 4.320 -0.001 0.000 0.255 196 K C -0.769 175.692 176.600 -0.231 0.000 0.941 196 K CA -0.769 55.252 56.287 -0.442 0.000 0.825 196 K CB 1.431 33.564 32.500 -0.612 0.000 1.119 196 K HN 0.675 nan 8.250 nan 0.000 0.430 197 R N 2.415 122.781 120.500 -0.223 0.000 2.651 197 R HA 0.313 4.652 4.340 -0.001 0.000 0.278 197 R C -1.555 174.708 176.300 -0.062 0.000 1.010 197 R CA -0.790 55.296 56.100 -0.023 0.000 0.896 197 R CB 1.352 31.692 30.300 0.066 0.000 1.211 197 R HN 0.436 nan 8.270 nan 0.000 0.456 198 Y N 2.076 122.388 120.300 0.020 0.000 2.387 198 Y HA 0.496 5.046 4.550 -0.001 0.000 0.336 198 Y C 0.189 176.126 175.900 0.062 0.000 1.067 198 Y CA -0.763 57.358 58.100 0.035 0.000 1.114 198 Y CB 1.206 39.676 38.460 0.016 0.000 1.208 198 Y HN 0.213 nan 8.280 nan 0.000 0.458 199 L N 2.344 123.675 121.223 0.180 0.000 2.332 199 L HA 0.570 4.910 4.340 -0.001 0.000 0.269 199 L C -0.211 176.725 176.870 0.110 0.000 1.016 199 L CA -1.326 53.593 54.840 0.131 0.000 0.809 199 L CB 1.472 43.575 42.059 0.072 0.000 1.280 199 L HN 0.455 nan 8.230 nan 0.000 0.447 200 K N 3.128 123.577 120.400 0.081 0.000 2.234 200 K HA 0.636 4.955 4.320 -0.001 0.000 0.277 200 K C -0.998 175.632 176.600 0.049 0.000 1.038 200 K CA -0.381 55.942 56.287 0.059 0.000 0.888 200 K CB 0.979 33.506 32.500 0.045 0.000 1.091 200 K HN 0.731 nan 8.250 nan 0.000 0.467 201 M N 1.317 120.948 119.600 0.051 0.000 2.683 201 M HA 0.474 4.954 4.480 -0.001 0.000 0.274 201 M C -1.042 175.289 176.300 0.053 0.000 1.272 201 M CA -1.173 54.157 55.300 0.050 0.000 0.833 201 M CB 1.550 34.186 32.600 0.059 0.000 1.708 201 M HN 0.320 nan 8.290 nan 0.000 0.463 202 R N 1.092 121.625 120.500 0.055 0.000 2.619 202 R HA 0.030 4.370 4.340 -0.001 0.000 0.268 202 R C -0.207 176.148 176.300 0.092 0.000 0.990 202 R CA 0.011 56.147 56.100 0.061 0.000 1.092 202 R CB 0.040 30.378 30.300 0.065 0.000 0.935 202 R HN 0.555 nan 8.270 nan 0.000 0.415 203 Q N 2.158 121.999 119.800 0.069 0.000 2.268 203 Q HA 0.061 4.400 4.340 -0.001 0.000 0.289 203 Q C -0.735 175.377 176.000 0.187 0.000 0.893 203 Q CA 0.057 55.897 55.803 0.062 0.000 1.057 203 Q CB 0.335 29.003 28.738 -0.115 0.000 1.173 203 Q HN 0.626 nan 8.270 nan 0.000 0.449 204 D N 0.000 120.536 120.400 0.226 0.000 6.856 204 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 204 D CA 0.000 54.139 54.000 0.232 0.000 0.868 204 D CB 0.000 40.874 40.800 0.124 0.000 0.688 204 D HN 0.000 nan 8.370 nan 0.000 0.683