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 2wht_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVIAKQMTYK VYMSGTVNGH YFEVEGDGKG KPYEGEQTVK LTVTKGGPLP DATA SEQUENCE FAWDILSPQL XXXSIPFTKY PEDIPDYFKQ SFPEGYTWER SMNFEDGAVC DATA SEQUENCE TVSNDSSIQG NCFIYNVKIS GENFPPNGPV MQKKTQGWEP STERLFARDG DATA SEQUENCE MLIGNDYMAL KLEGGGHYLC EFKSTYKAKK PVRMPGRHEI DRKLDVTSHN DATA SEQUENCE RDYTSVEQCE IAIARHSLL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.619 174.600 0.031 0.000 1.055 2 S CA 0.000 58.222 58.200 0.037 0.000 1.107 2 S CB 0.000 63.233 63.200 0.055 0.000 0.593 3 V N 0.949 120.890 119.914 0.045 0.000 2.287 3 V HA 0.001 4.122 4.120 0.001 0.000 0.248 3 V C 0.696 176.773 176.094 -0.028 0.000 1.053 3 V CA 1.842 64.159 62.300 0.028 0.000 1.027 3 V CB -0.744 31.133 31.823 0.090 0.000 0.646 3 V HN 0.534 nan 8.190 nan 0.000 0.447 4 I N 0.538 121.125 120.570 0.029 0.000 2.354 4 I HA 0.548 4.719 4.170 0.001 0.000 0.286 4 I C 0.304 176.494 176.117 0.122 0.000 1.007 4 I CA -0.151 61.143 61.300 -0.011 0.000 1.167 4 I CB 1.206 39.192 38.000 -0.023 0.000 1.320 4 I HN 0.143 nan 8.210 nan 0.000 0.458 5 A N 6.114 128.961 122.820 0.046 0.000 2.287 5 A HA 0.370 4.690 4.320 0.001 0.000 0.273 5 A C 1.152 178.873 177.584 0.228 0.000 1.091 5 A CA -0.346 51.762 52.037 0.118 0.000 0.817 5 A CB 0.486 19.507 19.000 0.035 0.000 1.069 5 A HN 0.778 nan 8.150 nan 0.000 0.492 6 K N -0.823 119.721 120.400 0.240 0.000 2.209 6 K HA -0.104 4.216 4.320 0.001 0.000 0.204 6 K C 0.318 177.043 176.600 0.208 0.000 1.048 6 K CA 1.259 57.716 56.287 0.284 0.000 0.940 6 K CB 0.062 32.661 32.500 0.165 0.000 0.729 6 K HN 0.642 nan 8.250 nan 0.000 0.451 7 Q N 0.561 120.451 119.800 0.150 0.000 2.310 7 Q HA 0.391 4.731 4.340 0.001 0.000 0.270 7 Q C -1.324 174.754 176.000 0.131 0.000 1.025 7 Q CA -0.151 55.742 55.803 0.150 0.000 0.772 7 Q CB 1.323 30.125 28.738 0.107 0.000 1.253 7 Q HN -0.042 nan 8.270 nan 0.000 0.450 8 M N 1.643 121.377 119.600 0.223 0.000 2.593 8 M HA 0.589 5.069 4.480 0.001 0.000 0.290 8 M C -0.534 175.951 176.300 0.308 0.000 1.244 8 M CA -0.857 54.561 55.300 0.196 0.000 0.857 8 M CB 2.717 35.387 32.600 0.117 0.000 1.738 8 M HN 0.818 nan 8.290 nan 0.000 0.461 9 T N -1.338 113.329 114.554 0.190 0.000 2.905 9 T HA 0.858 5.209 4.350 0.001 0.000 0.283 9 T C -1.125 173.766 174.700 0.319 0.000 1.031 9 T CA -0.592 61.607 62.100 0.165 0.000 1.002 9 T CB 1.724 70.603 68.868 0.019 0.000 1.200 9 T HN 0.712 nan 8.240 nan 0.000 0.560 10 Y N -1.996 118.359 120.300 0.093 0.000 2.624 10 Y HA 0.820 5.370 4.550 0.000 0.000 0.334 10 Y C -1.355 174.524 175.900 -0.035 0.000 1.155 10 Y CA -1.493 56.626 58.100 0.030 0.000 1.046 10 Y CB 1.352 39.846 38.460 0.056 0.000 1.316 10 Y HN 0.768 nan 8.280 nan 0.000 0.457 11 K N 1.838 122.305 120.400 0.112 0.000 2.323 11 K HA 0.686 5.006 4.320 0.001 0.000 0.259 11 K C -2.116 174.505 176.600 0.035 0.000 0.947 11 K CA -0.881 55.394 56.287 -0.020 0.000 0.819 11 K CB 1.921 34.376 32.500 -0.075 0.000 1.109 11 K HN 0.807 nan 8.250 nan 0.000 0.429 12 V N 6.333 126.265 119.914 0.030 0.000 2.448 12 V HA 0.541 4.662 4.120 0.001 0.000 0.295 12 V C -1.712 174.320 176.094 -0.105 0.000 1.025 12 V CA -0.534 61.867 62.300 0.169 0.000 0.859 12 V CB 0.873 32.967 31.823 0.452 0.000 0.988 12 V HN 0.744 nan 8.190 nan 0.000 0.431 13 Y N 6.836 127.254 120.300 0.198 0.000 2.334 13 Y HA 0.589 5.139 4.550 0.001 0.000 0.336 13 Y C 0.213 176.174 175.900 0.101 0.000 0.960 13 Y CA -0.470 57.708 58.100 0.130 0.000 1.164 13 Y CB 1.827 40.342 38.460 0.091 0.000 1.155 13 Y HN 0.648 nan 8.280 nan 0.000 0.478 14 M N 4.296 124.023 119.600 0.212 0.000 2.364 14 M HA 0.702 5.183 4.480 0.001 0.000 0.334 14 M C -0.989 175.293 176.300 -0.029 0.000 1.107 14 M CA -0.269 55.096 55.300 0.110 0.000 0.988 14 M CB 1.244 33.941 32.600 0.162 0.000 1.673 14 M HN 0.665 nan 8.290 nan 0.000 0.441 15 S N 2.979 118.578 115.700 -0.169 0.000 2.595 15 S HA 1.062 5.533 4.470 0.001 0.000 0.281 15 S C -0.561 173.693 174.600 -0.577 0.000 1.117 15 S CA -0.125 57.808 58.200 -0.445 0.000 0.873 15 S CB 2.099 65.199 63.200 -0.166 0.000 1.108 15 S HN 1.259 nan 8.310 nan 0.000 0.477 16 G N 0.120 108.336 108.800 -0.974 0.000 2.317 16 G HA2 0.497 4.457 3.960 0.001 0.000 0.293 16 G HA3 0.497 4.457 3.960 0.001 0.000 0.293 16 G C -1.612 173.049 174.900 -0.400 0.000 1.287 16 G CA -0.422 44.377 45.100 -0.503 0.000 0.850 16 G HN 1.004 nan 8.290 nan 0.000 0.515 17 T N -0.102 114.490 114.554 0.063 0.000 2.928 17 T HA 0.608 4.958 4.350 0.001 0.000 0.296 17 T C -0.949 173.881 174.700 0.217 0.000 1.000 17 T CA -0.395 61.846 62.100 0.234 0.000 0.989 17 T CB 1.867 70.859 68.868 0.206 0.000 1.005 17 T HN 0.825 nan 8.240 nan 0.000 0.442 18 V N 3.916 123.948 119.914 0.196 0.000 2.407 18 V HA 0.391 4.511 4.120 0.001 0.000 0.291 18 V C 0.040 176.177 176.094 0.073 0.000 1.018 18 V CA -1.057 61.214 62.300 -0.048 0.000 0.842 18 V CB 1.256 32.598 31.823 -0.802 0.000 0.996 18 V HN 0.989 nan 8.190 nan 0.000 0.426 19 N N 4.195 122.972 118.700 0.127 0.000 2.699 19 N HA -0.219 4.521 4.740 0.001 0.000 0.256 19 N C 1.253 176.855 175.510 0.154 0.000 0.993 19 N CA 1.741 54.874 53.050 0.139 0.000 0.759 19 N CB -0.961 37.610 38.487 0.139 0.000 0.906 19 N HN 1.468 nan 8.380 nan 0.000 0.541 20 G N -1.374 107.519 108.800 0.154 0.000 2.245 20 G HA2 -0.394 3.566 3.960 0.001 0.000 0.264 20 G HA3 -0.394 3.566 3.960 0.001 0.000 0.264 20 G C -0.020 175.016 174.900 0.226 0.000 0.985 20 G CA 0.761 45.958 45.100 0.161 0.000 0.625 20 G HN 0.873 nan 8.290 nan 0.000 0.536 21 H N -0.108 119.086 119.070 0.206 0.000 2.782 21 H HA 0.548 5.104 4.556 0.001 0.000 0.285 21 H C 0.126 175.695 175.328 0.401 0.000 1.093 21 H CA -0.707 55.511 56.048 0.283 0.000 1.410 21 H CB -0.036 29.908 29.762 0.303 0.000 1.439 21 H HN 0.297 nan 8.280 nan 0.000 0.469 22 Y N 6.708 126.956 120.300 -0.087 0.000 2.336 22 Y HA 0.334 4.884 4.550 0.001 0.000 0.331 22 Y C -1.054 174.923 175.900 0.128 0.000 1.211 22 Y CA -0.348 57.758 58.100 0.010 0.000 1.346 22 Y CB 0.287 38.703 38.460 -0.073 0.000 1.271 22 Y HN 0.627 nan 8.280 nan 0.000 0.538 23 F N 0.866 120.288 119.950 -0.880 0.000 2.741 23 F HA 0.666 5.193 4.527 0.001 0.000 0.311 23 F C -1.960 173.510 175.800 -0.550 0.000 1.149 23 F CA -1.237 56.515 58.000 -0.413 0.000 0.930 23 F CB 1.269 40.291 39.000 0.037 0.000 1.312 23 F HN 0.424 nan 8.300 nan 0.000 0.450 24 E N 1.023 121.133 120.200 -0.150 0.000 2.340 24 E HA 0.742 5.092 4.350 0.001 0.000 0.273 24 E C -1.761 174.970 176.600 0.218 0.000 0.891 24 E CA -1.314 55.034 56.400 -0.087 0.000 0.757 24 E CB 3.355 33.048 29.700 -0.012 0.000 1.231 24 E HN 0.521 nan 8.360 nan 0.000 0.439 25 V N 1.745 121.797 119.914 0.231 0.000 2.709 25 V HA 0.339 4.459 4.120 0.001 0.000 0.308 25 V C -0.828 175.396 176.094 0.216 0.000 1.062 25 V CA -0.726 61.749 62.300 0.292 0.000 0.901 25 V CB 2.099 34.155 31.823 0.388 0.000 1.003 25 V HN 0.630 nan 8.190 nan 0.000 0.425 26 E N 1.814 122.119 120.200 0.176 0.000 2.222 26 E HA 0.734 5.084 4.350 0.001 0.000 0.267 26 E C -0.289 176.349 176.600 0.062 0.000 0.884 26 E CA -0.576 55.863 56.400 0.066 0.000 0.764 26 E CB 2.629 32.353 29.700 0.039 0.000 1.169 26 E HN 0.869 nan 8.360 nan 0.000 0.413 27 G N 1.772 110.576 108.800 0.007 0.000 2.612 27 G HA2 0.402 4.362 3.960 0.001 0.000 0.298 27 G HA3 0.402 4.362 3.960 0.001 0.000 0.298 27 G C -1.298 173.561 174.900 -0.069 0.000 1.336 27 G CA -0.558 44.558 45.100 0.026 0.000 0.953 27 G HN 0.386 nan 8.290 nan 0.000 0.482 28 D N 0.328 120.661 120.400 -0.112 0.000 2.425 28 D HA 0.518 5.158 4.640 0.001 0.000 0.240 28 D C 0.209 176.289 176.300 -0.368 0.000 1.080 28 D CA -0.028 53.851 54.000 -0.203 0.000 0.836 28 D CB 2.047 42.768 40.800 -0.132 0.000 1.125 28 D HN 0.563 nan 8.370 nan 0.000 0.525 29 G N 1.269 109.607 108.800 -0.771 0.000 2.489 29 G HA2 0.742 4.703 3.960 0.001 0.000 0.327 29 G HA3 0.742 4.703 3.960 0.001 0.000 0.327 29 G C -0.638 173.829 174.900 -0.720 0.000 1.189 29 G CA -0.713 43.637 45.100 -1.249 0.000 0.962 29 G HN 0.420 nan 8.290 nan 0.000 0.486 30 K N -1.117 119.015 120.400 -0.447 0.000 2.555 30 K HA 0.878 5.198 4.320 0.001 0.000 0.279 30 K C -0.340 176.192 176.600 -0.112 0.000 0.986 30 K CA -0.690 55.514 56.287 -0.138 0.000 0.880 30 K CB 1.994 34.456 32.500 -0.064 0.000 1.474 30 K HN 1.502 nan 8.250 nan 0.000 0.433 31 G N 0.478 109.350 108.800 0.119 0.000 2.333 31 G HA2 0.225 4.185 3.960 0.001 0.000 0.288 31 G HA3 0.225 4.185 3.960 0.001 0.000 0.288 31 G C -1.875 173.303 174.900 0.463 0.000 1.286 31 G CA -1.100 44.111 45.100 0.185 0.000 0.865 31 G HN 0.368 nan 8.290 nan 0.000 0.506 32 K N 1.370 122.032 120.400 0.436 0.000 2.473 32 K HA 0.335 4.656 4.320 0.001 0.000 0.246 32 K C -2.057 174.728 176.600 0.308 0.000 1.011 32 K CA -1.630 54.855 56.287 0.330 0.000 0.984 32 K CB 2.813 35.447 32.500 0.222 0.000 1.250 32 K HN 0.046 nan 8.250 nan 0.000 0.454 33 P HA -0.162 nan 4.420 nan 0.000 0.216 33 P C 0.473 177.622 177.300 -0.252 0.000 1.150 33 P CA 1.267 64.185 63.100 -0.303 0.000 0.837 33 P CB 0.082 31.368 31.700 -0.690 0.000 0.786 34 Y N -0.482 119.862 120.300 0.074 0.000 2.561 34 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 34 Y C 1.933 177.882 175.900 0.082 0.000 1.141 34 Y CA 0.620 58.765 58.100 0.075 0.000 1.303 34 Y CB -0.503 37.992 38.460 0.058 0.000 1.015 34 Y HN 0.010 nan 8.280 nan 0.000 0.547 35 E N -1.000 119.318 120.200 0.197 0.000 2.476 35 E HA 0.187 4.537 4.350 0.001 0.000 0.199 35 E C 1.629 178.298 176.600 0.115 0.000 1.021 35 E CA 0.651 57.139 56.400 0.147 0.000 0.907 35 E CB 0.314 30.098 29.700 0.139 0.000 0.974 35 E HN 0.357 nan 8.360 nan 0.000 0.489 36 G N 2.237 111.115 108.800 0.129 0.000 2.176 36 G HA2 -0.294 3.666 3.960 0.001 0.000 0.252 36 G HA3 -0.294 3.666 3.960 0.001 0.000 0.252 36 G C -0.246 174.730 174.900 0.128 0.000 1.024 36 G CA 0.439 45.605 45.100 0.111 0.000 0.755 36 G HN 0.287 nan 8.290 nan 0.000 0.507 37 E N -0.065 120.240 120.200 0.175 0.000 2.199 37 E HA 0.622 4.973 4.350 0.001 0.000 0.269 37 E C 0.168 176.834 176.600 0.111 0.000 0.899 37 E CA -0.660 55.814 56.400 0.124 0.000 0.772 37 E CB 1.253 31.016 29.700 0.105 0.000 1.155 37 E HN 0.663 nan 8.360 nan 0.000 0.408 38 Q N 0.260 120.064 119.800 0.007 0.000 2.472 38 Q HA 0.584 4.925 4.340 0.001 0.000 0.281 38 Q C -1.263 174.705 176.000 -0.054 0.000 0.997 38 Q CA -1.091 54.638 55.803 -0.124 0.000 0.828 38 Q CB 1.780 30.273 28.738 -0.409 0.000 1.443 38 Q HN 0.513 nan 8.270 nan 0.000 0.390 39 T N -1.706 112.804 114.554 -0.074 0.000 2.906 39 T HA 0.806 5.156 4.350 0.001 0.000 0.295 39 T C -1.087 173.564 174.700 -0.080 0.000 1.075 39 T CA -0.863 61.215 62.100 -0.037 0.000 1.005 39 T CB 2.003 70.849 68.868 -0.038 0.000 1.136 39 T HN 0.713 nan 8.240 nan 0.000 0.498 40 V N 0.853 120.752 119.914 -0.025 0.000 2.851 40 V HA 0.616 4.736 4.120 0.001 0.000 0.307 40 V C -1.683 174.406 176.094 -0.007 0.000 1.129 40 V CA -0.922 61.340 62.300 -0.064 0.000 0.932 40 V CB 2.229 34.095 31.823 0.071 0.000 1.024 40 V HN 1.006 nan 8.190 nan 0.000 0.426 41 K N 6.636 127.010 120.400 -0.044 0.000 2.235 41 K HA 0.681 5.002 4.320 0.001 0.000 0.266 41 K C -1.375 175.237 176.600 0.019 0.000 0.980 41 K CA -0.631 55.644 56.287 -0.020 0.000 0.849 41 K CB 1.469 33.940 32.500 -0.048 0.000 1.098 41 K HN 0.334 nan 8.250 nan 0.000 0.445 42 L N 2.005 123.256 121.223 0.047 0.000 2.342 42 L HA 0.535 4.875 4.340 0.001 0.000 0.271 42 L C 0.041 176.948 176.870 0.062 0.000 1.008 42 L CA -0.518 54.395 54.840 0.120 0.000 0.818 42 L CB 1.631 43.872 42.059 0.303 0.000 1.296 42 L HN 0.619 nan 8.230 nan 0.000 0.427 43 T N 1.165 115.787 114.554 0.114 0.000 2.881 43 T HA 0.465 4.815 4.350 0.001 0.000 0.290 43 T C -0.279 174.527 174.700 0.176 0.000 1.000 43 T CA -0.426 61.731 62.100 0.095 0.000 0.978 43 T CB 2.184 71.093 68.868 0.067 0.000 0.997 43 T HN 0.192 nan 8.240 nan 0.000 0.443 44 V N 4.312 124.332 119.914 0.177 0.000 2.415 44 V HA 0.159 4.280 4.120 0.001 0.000 0.267 44 V C 1.716 177.913 176.094 0.172 0.000 1.042 44 V CA 0.181 62.617 62.300 0.227 0.000 1.000 44 V CB 0.296 32.250 31.823 0.219 0.000 1.015 44 V HN 1.178 nan 8.190 nan 0.000 0.478 45 T N 1.363 116.025 114.554 0.180 0.000 3.037 45 T HA 0.200 4.550 4.350 0.001 0.000 0.251 45 T C 0.500 175.286 174.700 0.144 0.000 1.079 45 T CA 0.092 62.279 62.100 0.145 0.000 1.067 45 T CB 0.370 69.325 68.868 0.145 0.000 0.948 45 T HN 0.483 nan 8.240 nan 0.000 0.496 46 K N -0.316 120.184 120.400 0.167 0.000 2.525 46 K HA 0.485 4.805 4.320 0.001 0.000 0.254 46 K C 0.258 176.981 176.600 0.205 0.000 0.934 46 K CA -0.102 56.286 56.287 0.168 0.000 0.802 46 K CB 1.397 34.003 32.500 0.177 0.000 1.295 46 K HN 0.171 nan 8.250 nan 0.000 0.433 47 G N 1.558 110.481 108.800 0.205 0.000 2.143 47 G HA2 -0.222 3.738 3.960 0.001 0.000 0.248 47 G HA3 -0.222 3.738 3.960 0.001 0.000 0.248 47 G C 0.271 175.379 174.900 0.346 0.000 0.991 47 G CA 0.064 45.323 45.100 0.265 0.000 0.689 47 G HN 0.846 nan 8.290 nan 0.000 0.522 48 G N 0.343 109.270 108.800 0.211 0.000 2.476 48 G HA2 0.663 4.623 3.960 0.001 0.000 0.269 48 G HA3 0.663 4.623 3.960 0.001 0.000 0.269 48 G C -1.008 173.950 174.900 0.097 0.000 1.195 48 G CA -0.280 44.899 45.100 0.132 0.000 0.843 48 G HN 0.368 nan 8.290 nan 0.000 0.545 49 P HA 0.272 nan 4.420 nan 0.000 0.277 49 P C -0.242 176.986 177.300 -0.121 0.000 1.240 49 P CA -0.469 62.621 63.100 -0.018 0.000 0.798 49 P CB 1.313 32.997 31.700 -0.027 0.000 0.979 50 L N 3.790 124.858 121.223 -0.258 0.000 2.416 50 L HA 0.169 4.509 4.340 0.001 0.000 0.272 50 L C -1.121 175.381 176.870 -0.613 0.000 1.161 50 L CA -1.487 52.976 54.840 -0.629 0.000 0.845 50 L CB 0.338 41.740 42.059 -1.095 0.000 1.119 50 L HN 0.313 nan 8.230 nan 0.000 0.464 51 P HA 0.029 nan 4.420 nan 0.000 0.253 51 P C -0.573 176.573 177.300 -0.257 0.000 1.260 51 P CA 0.367 63.253 63.100 -0.357 0.000 0.800 51 P CB -0.150 31.382 31.700 -0.280 0.000 1.162 52 F N -1.918 117.844 119.950 -0.313 0.000 2.640 52 F HA 0.822 5.349 4.527 0.000 0.000 0.324 52 F C -0.392 175.202 175.800 -0.344 0.000 1.077 52 F CA -2.548 55.245 58.000 -0.344 0.000 0.965 52 F CB 0.334 39.096 39.000 -0.396 0.000 1.351 52 F HN -0.223 nan 8.300 nan 0.000 0.487 53 A N 2.843 125.606 122.820 -0.095 0.000 2.522 53 A HA 0.007 4.328 4.320 0.001 0.000 0.256 53 A C 0.907 178.445 177.584 -0.075 0.000 1.086 53 A CA -0.217 51.710 52.037 -0.184 0.000 0.763 53 A CB -0.525 18.355 19.000 -0.199 0.000 1.024 53 A HN 1.072 nan 8.150 nan 0.000 0.502 54 W N 2.689 123.746 121.300 -0.405 0.000 2.308 54 W HA -0.223 4.437 4.660 0.000 0.000 0.301 54 W C 0.521 177.040 176.519 0.000 0.000 1.220 54 W CA 2.224 59.429 57.345 -0.232 0.000 1.240 54 W CB -0.064 29.208 29.460 -0.314 0.000 1.142 54 W HN 0.847 nan 8.180 nan 0.000 0.521 55 D N 0.913 121.350 120.400 0.063 0.000 2.228 55 D HA -0.232 4.408 4.640 0.001 0.000 0.203 55 D C 1.954 178.448 176.300 0.323 0.000 0.988 55 D CA 2.122 56.214 54.000 0.153 0.000 0.864 55 D CB -0.647 40.097 40.800 -0.094 0.000 0.928 55 D HN 0.509 nan 8.370 nan 0.000 0.469 56 I N -2.183 118.500 120.570 0.188 0.000 2.614 56 I HA -0.144 4.026 4.170 0.001 0.000 0.258 56 I C 1.997 178.233 176.117 0.198 0.000 1.189 56 I CA 0.900 62.406 61.300 0.343 0.000 1.462 56 I CB -0.294 37.815 38.000 0.181 0.000 1.092 56 I HN -0.094 nan 8.210 nan 0.000 0.442 57 L N 1.277 122.456 121.223 -0.073 0.000 2.162 57 L HA -0.037 4.303 4.340 0.001 0.000 0.205 57 L C 2.994 179.788 176.870 -0.128 0.000 1.086 57 L CA 1.101 55.814 54.840 -0.212 0.000 0.778 57 L CB -0.682 40.979 42.059 -0.663 0.000 0.928 57 L HN 0.432 nan 8.230 nan 0.000 0.446 58 S N 0.761 116.409 115.700 -0.086 0.000 2.374 58 S HA -0.117 4.354 4.470 0.001 0.000 0.227 58 S C -0.553 174.135 174.600 0.147 0.000 1.037 58 S CA 1.117 59.405 58.200 0.146 0.000 1.024 58 S CB -1.927 61.502 63.200 0.382 0.000 0.861 58 S HN 0.248 nan 8.310 nan 0.000 0.456 59 P HA 0.066 nan 4.420 nan 0.000 0.237 59 P C 0.805 178.128 177.300 0.039 0.000 1.178 59 P CA 0.695 63.801 63.100 0.009 0.000 0.766 59 P CB -0.075 31.608 31.700 -0.028 0.000 0.876 60 Q N -1.342 118.525 119.800 0.110 0.000 2.319 60 Q HA 0.220 4.560 4.340 0.001 0.000 0.202 60 Q C 0.777 176.897 176.000 0.201 0.000 0.896 60 Q CA 0.148 56.092 55.803 0.235 0.000 0.942 60 Q CB 0.121 28.981 28.738 0.203 0.000 1.083 60 Q HN 0.333 nan 8.270 nan 0.000 0.510 66 I N 1.144 121.550 120.570 -0.274 0.000 2.614 66 I HA 0.045 4.215 4.170 0.001 0.000 0.258 66 I C -1.083 174.827 176.117 -0.345 0.000 1.189 66 I CA 0.413 61.412 61.300 -0.502 0.000 1.462 66 I CB -2.405 34.830 38.000 -1.275 0.000 1.092 66 I HN 0.323 nan 8.210 nan 0.000 0.442 67 P HA -0.151 nan 4.420 nan 0.000 0.221 67 P C 0.673 177.740 177.300 -0.389 0.000 1.145 67 P CA 1.105 64.029 63.100 -0.293 0.000 0.795 67 P CB -0.256 31.019 31.700 -0.709 0.000 0.775 68 F N -0.125 119.740 119.950 -0.141 0.000 2.669 68 F HA 0.217 4.744 4.527 0.000 0.000 0.353 68 F C 0.498 176.253 175.800 -0.075 0.000 1.192 68 F CA 0.115 58.077 58.000 -0.063 0.000 1.317 68 F CB -0.840 38.164 39.000 0.007 0.000 1.652 68 F HN -0.308 nan 8.300 nan 0.000 0.608 69 T N 0.316 114.888 114.554 0.030 0.000 2.841 69 T HA 0.187 4.537 4.350 0.001 0.000 0.285 69 T C -0.304 174.429 174.700 0.055 0.000 0.991 69 T CA -0.999 61.102 62.100 0.003 0.000 0.966 69 T CB 1.636 70.477 68.868 -0.046 0.000 0.962 69 T HN 0.178 nan 8.240 nan 0.000 0.438 70 K N 3.333 123.736 120.400 0.004 0.000 2.336 70 K HA 0.166 4.486 4.320 0.001 0.000 0.290 70 K C -1.164 175.410 176.600 -0.043 0.000 1.067 70 K CA -0.064 56.245 56.287 0.036 0.000 0.962 70 K CB 0.063 32.579 32.500 0.027 0.000 1.008 70 K HN 0.537 nan 8.250 nan 0.000 0.467 71 Y N 5.049 125.367 120.300 0.030 0.000 2.328 71 Y HA 0.258 4.809 4.550 0.001 0.000 0.337 71 Y C -1.745 174.160 175.900 0.010 0.000 1.008 71 Y CA -2.169 55.934 58.100 0.004 0.000 1.129 71 Y CB 1.102 39.563 38.460 0.002 0.000 1.185 71 Y HN 0.624 nan 8.280 nan 0.000 0.476 72 P HA 0.077 nan 4.420 nan 0.000 0.272 72 P C 0.125 177.476 177.300 0.085 0.000 1.223 72 P CA -0.118 63.017 63.100 0.058 0.000 0.784 72 P CB 0.844 32.538 31.700 -0.011 0.000 0.923 73 E N 1.080 121.321 120.200 0.069 0.000 2.171 73 E HA -0.228 4.122 4.350 0.001 0.000 0.197 73 E C 1.074 177.707 176.600 0.054 0.000 0.997 73 E CA 1.478 57.914 56.400 0.060 0.000 0.810 73 E CB -0.288 29.438 29.700 0.044 0.000 0.738 73 E HN 0.615 nan 8.360 nan 0.000 0.467 74 D N 0.586 121.024 120.400 0.064 0.000 2.340 74 D HA -0.052 4.588 4.640 0.001 0.000 0.220 74 D C 0.391 176.741 176.300 0.083 0.000 1.039 74 D CA 0.231 54.282 54.000 0.086 0.000 0.866 74 D CB 0.065 40.947 40.800 0.137 0.000 0.913 74 D HN 0.182 nan 8.370 nan 0.000 0.523 75 I N 1.466 122.055 120.570 0.031 0.000 2.382 75 I HA 0.246 4.416 4.170 0.001 0.000 0.285 75 I C -2.447 173.647 176.117 -0.038 0.000 1.007 75 I CA -2.365 58.928 61.300 -0.012 0.000 1.142 75 I CB 1.787 39.741 38.000 -0.076 0.000 1.289 75 I HN -0.408 nan 8.210 nan 0.000 0.453 76 P HA -0.078 nan 4.420 nan 0.000 0.262 76 P C -0.554 176.518 177.300 -0.381 0.000 1.182 76 P CA 0.126 63.132 63.100 -0.157 0.000 0.761 76 P CB 0.430 32.070 31.700 -0.100 0.000 0.795 77 D N 2.820 122.941 120.400 -0.465 0.000 2.494 77 D HA 0.012 4.652 4.640 0.001 0.000 0.217 77 D C 0.869 176.874 176.300 -0.491 0.000 1.153 77 D CA -0.462 53.044 54.000 -0.823 0.000 0.954 77 D CB -0.247 40.228 40.800 -0.540 0.000 1.034 77 D HN 0.320 nan 8.370 nan 0.000 0.518 78 Y N 3.391 123.285 120.300 -0.676 0.000 2.139 78 Y HA -0.336 4.214 4.550 0.001 0.000 0.282 78 Y C 1.123 176.573 175.900 -0.750 0.000 1.179 78 Y CA 1.936 59.610 58.100 -0.710 0.000 1.161 78 Y CB -0.154 37.736 38.460 -0.950 0.000 0.970 78 Y HN 0.332 nan 8.280 nan 0.000 0.511 79 F N -0.070 119.720 119.950 -0.267 0.000 2.074 79 F HA -0.098 4.430 4.527 0.000 0.000 0.293 79 F C 2.344 178.120 175.800 -0.041 0.000 1.116 79 F CA 1.631 59.439 58.000 -0.319 0.000 1.212 79 F CB -0.835 37.971 39.000 -0.323 0.000 0.998 79 F HN -0.207 nan 8.300 nan 0.000 0.471 80 K N 0.188 120.673 120.400 0.142 0.000 2.103 80 K HA -0.218 4.103 4.320 0.001 0.000 0.207 80 K C 2.026 178.735 176.600 0.181 0.000 1.048 80 K CA 1.568 57.975 56.287 0.199 0.000 0.930 80 K CB -0.419 32.111 32.500 0.051 0.000 0.716 80 K HN 0.396 nan 8.250 nan 0.000 0.444 81 Q N 0.295 120.082 119.800 -0.023 0.000 2.226 81 Q HA -0.131 4.209 4.340 0.001 0.000 0.204 81 Q C 2.124 178.065 176.000 -0.099 0.000 0.975 81 Q CA 1.678 57.434 55.803 -0.077 0.000 0.866 81 Q CB -0.056 28.565 28.738 -0.196 0.000 0.915 81 Q HN 0.364 nan 8.270 nan 0.000 0.440 82 S N -0.551 115.037 115.700 -0.187 0.000 2.481 82 S HA -0.034 4.436 4.470 0.001 0.000 0.231 82 S C 0.457 174.916 174.600 -0.235 0.000 0.996 82 S CA -0.020 58.000 58.200 -0.300 0.000 0.942 82 S CB -0.142 62.803 63.200 -0.423 0.000 0.768 82 S HN 0.091 nan 8.310 nan 0.000 0.520 83 F N 2.649 122.645 119.950 0.076 0.000 2.380 83 F HA 0.394 4.922 4.527 0.000 0.000 0.325 83 F C -0.968 174.866 175.800 0.057 0.000 1.136 83 F CA -2.194 55.875 58.000 0.114 0.000 1.171 83 F CB 0.678 39.793 39.000 0.192 0.000 1.230 83 F HN -0.074 nan 8.300 nan 0.000 0.554 84 P HA -0.052 nan 4.420 nan 0.000 0.231 84 P C 0.620 178.059 177.300 0.231 0.000 1.168 84 P CA 0.999 64.294 63.100 0.326 0.000 0.779 84 P CB 0.262 32.068 31.700 0.176 0.000 0.844 85 E N 0.522 120.761 120.200 0.066 0.000 2.058 85 E HA 0.085 4.435 4.350 0.001 0.000 0.194 85 E C 1.453 177.993 176.600 -0.099 0.000 0.997 85 E CA 1.606 58.001 56.400 -0.008 0.000 0.801 85 E CB -0.831 28.846 29.700 -0.038 0.000 0.746 85 E HN 0.357 nan 8.360 nan 0.000 0.450 86 G N -0.965 107.620 108.800 -0.358 0.000 2.548 86 G HA2 -0.084 3.876 3.960 0.001 0.000 0.208 86 G HA3 -0.084 3.876 3.960 0.001 0.000 0.208 86 G C -0.981 173.776 174.900 -0.238 0.000 1.308 86 G CA -0.443 44.261 45.100 -0.660 0.000 0.924 86 G HN 0.397 nan 8.290 nan 0.000 0.540 87 Y N -2.453 117.717 120.300 -0.216 0.000 2.670 87 Y HA 0.842 5.393 4.550 0.001 0.000 0.334 87 Y C 0.152 176.118 175.900 0.110 0.000 1.185 87 Y CA -0.347 57.739 58.100 -0.023 0.000 1.053 87 Y CB 1.071 39.564 38.460 0.054 0.000 1.298 87 Y HN 1.482 nan 8.280 nan 0.000 0.459 88 T N -1.022 113.691 114.554 0.265 0.000 2.940 88 T HA 0.779 5.129 4.350 0.001 0.000 0.288 88 T C -1.168 173.793 174.700 0.435 0.000 1.045 88 T CA -0.608 61.577 62.100 0.142 0.000 1.018 88 T CB 2.134 71.024 68.868 0.038 0.000 1.151 88 T HN 1.233 nan 8.240 nan 0.000 0.529 89 W N -0.521 120.862 121.300 0.140 0.000 3.118 89 W HA 0.737 5.398 4.660 0.001 0.000 0.328 89 W C -1.543 174.940 176.519 -0.060 0.000 1.239 89 W CA -0.950 56.435 57.345 0.066 0.000 1.176 89 W CB 0.881 30.434 29.460 0.154 0.000 1.433 89 W HN 0.757 nan 8.180 nan 0.000 0.562 90 E N 1.684 121.981 120.200 0.163 0.000 2.266 90 E HA 0.596 4.947 4.350 0.001 0.000 0.268 90 E C -1.195 175.461 176.600 0.093 0.000 0.879 90 E CA -1.099 55.322 56.400 0.035 0.000 0.762 90 E CB 3.631 33.307 29.700 -0.039 0.000 1.199 90 E HN 0.389 nan 8.360 nan 0.000 0.422 91 R N 1.093 121.635 120.500 0.069 0.000 2.651 91 R HA 0.422 4.762 4.340 0.001 0.000 0.278 91 R C -1.498 174.742 176.300 -0.101 0.000 1.010 91 R CA -0.404 55.683 56.100 -0.022 0.000 0.896 91 R CB 1.893 32.228 30.300 0.059 0.000 1.211 91 R HN 0.470 nan 8.270 nan 0.000 0.456 92 S N 4.211 119.819 115.700 -0.153 0.000 2.454 92 S HA 0.490 4.960 4.470 0.001 0.000 0.306 92 S C -0.513 173.940 174.600 -0.244 0.000 1.100 92 S CA -0.706 57.403 58.200 -0.152 0.000 1.087 92 S CB 1.416 64.554 63.200 -0.104 0.000 1.019 92 S HN 0.496 nan 8.310 nan 0.000 0.480 93 M N 3.861 123.309 119.600 -0.252 0.000 2.047 93 M HA 0.366 4.846 4.480 0.001 0.000 0.342 93 M C -0.749 175.396 176.300 -0.258 0.000 1.058 93 M CA -0.501 54.587 55.300 -0.354 0.000 0.991 93 M CB 0.686 33.027 32.600 -0.430 0.000 1.474 93 M HN 0.390 nan 8.290 nan 0.000 0.419 94 N N 4.055 122.609 118.700 -0.242 0.000 2.546 94 N HA 0.383 5.123 4.740 0.001 0.000 0.238 94 N C -1.168 174.253 175.510 -0.147 0.000 0.984 94 N CA -0.086 52.896 53.050 -0.114 0.000 0.935 94 N CB 0.707 39.165 38.487 -0.049 0.000 1.122 94 N HN 0.401 nan 8.380 nan 0.000 0.510 95 F N 0.893 120.823 119.950 -0.034 0.000 2.380 95 F HA 0.103 4.631 4.527 0.000 0.000 0.325 95 F C 2.156 177.934 175.800 -0.037 0.000 1.136 95 F CA -0.648 57.298 58.000 -0.090 0.000 1.171 95 F CB 1.066 40.007 39.000 -0.099 0.000 1.230 95 F HN 0.452 nan 8.300 nan 0.000 0.554 96 E N -0.309 119.975 120.200 0.139 0.000 2.265 96 E HA -0.224 4.126 4.350 0.001 0.000 0.196 96 E C 0.502 177.213 176.600 0.185 0.000 0.996 96 E CA 1.549 58.037 56.400 0.146 0.000 0.832 96 E CB -0.463 29.327 29.700 0.149 0.000 0.756 96 E HN 0.693 nan 8.360 nan 0.000 0.491 97 D N -0.545 120.014 120.400 0.264 0.000 2.340 97 D HA 0.136 4.776 4.640 0.001 0.000 0.217 97 D C 1.291 177.670 176.300 0.131 0.000 1.081 97 D CA 0.359 54.487 54.000 0.213 0.000 0.842 97 D CB 0.516 41.487 40.800 0.285 0.000 0.934 97 D HN 0.321 nan 8.370 nan 0.000 0.511 98 G N -0.459 108.411 108.800 0.116 0.000 2.175 98 G HA2 -0.179 3.781 3.960 0.001 0.000 0.244 98 G HA3 -0.179 3.781 3.960 0.001 0.000 0.244 98 G C 0.546 175.446 174.900 -0.001 0.000 0.982 98 G CA 0.031 45.163 45.100 0.054 0.000 0.641 98 G HN 0.822 nan 8.290 nan 0.000 0.527 99 A N -0.333 122.470 122.820 -0.029 0.000 2.445 99 A HA 0.670 4.990 4.320 0.001 0.000 0.242 99 A C 0.286 177.803 177.584 -0.111 0.000 1.075 99 A CA 0.663 52.513 52.037 -0.311 0.000 0.777 99 A CB 1.021 19.463 19.000 -0.930 0.000 1.013 99 A HN 1.227 nan 8.150 nan 0.000 0.493 100 V N 1.540 121.333 119.914 -0.203 0.000 2.588 100 V HA 0.349 4.469 4.120 0.001 0.000 0.304 100 V C -0.400 175.670 176.094 -0.041 0.000 1.042 100 V CA -0.604 61.671 62.300 -0.042 0.000 0.877 100 V CB 1.480 33.276 31.823 -0.044 0.000 0.996 100 V HN 1.035 nan 8.190 nan 0.000 0.425 101 C N 2.955 122.309 119.300 0.090 0.000 2.382 101 C HA 0.723 5.183 4.460 0.001 0.000 0.327 101 C C 0.632 175.622 174.990 0.001 0.000 1.250 101 C CA -0.426 58.645 59.018 0.088 0.000 1.707 101 C CB 1.218 29.081 27.740 0.206 0.000 2.272 101 C HN 0.897 nan 8.230 nan 0.000 0.506 102 T N 2.736 117.285 114.554 -0.008 0.000 2.779 102 T HA 0.616 4.966 4.350 0.001 0.000 0.280 102 T C -0.451 174.224 174.700 -0.042 0.000 0.987 102 T CA -0.292 61.786 62.100 -0.037 0.000 0.966 102 T CB 1.121 69.968 68.868 -0.035 0.000 0.933 102 T HN 0.471 nan 8.240 nan 0.000 0.442 103 V N 3.148 123.023 119.914 -0.064 0.000 2.709 103 V HA 0.781 4.901 4.120 0.001 0.000 0.308 103 V C -0.223 175.751 176.094 -0.201 0.000 1.062 103 V CA -0.918 61.323 62.300 -0.098 0.000 0.901 103 V CB 2.057 33.870 31.823 -0.017 0.000 1.003 103 V HN 1.039 nan 8.190 nan 0.000 0.425 104 S N 3.095 118.607 115.700 -0.314 0.000 2.570 104 S HA 0.815 5.285 4.470 0.001 0.000 0.286 104 S C -0.985 173.218 174.600 -0.660 0.000 1.099 104 S CA -0.822 57.117 58.200 -0.436 0.000 0.913 104 S CB 2.173 65.226 63.200 -0.245 0.000 1.085 104 S HN 0.888 nan 8.310 nan 0.000 0.480 105 N N 0.454 118.641 118.700 -0.856 0.000 2.264 105 N HA 0.387 5.128 4.740 0.001 0.000 0.288 105 N C -2.339 172.887 175.510 -0.474 0.000 1.094 105 N CA -0.485 52.052 53.050 -0.855 0.000 0.817 105 N CB 2.236 39.690 38.487 -1.722 0.000 1.604 105 N HN 0.748 nan 8.380 nan 0.000 0.473 106 D N 1.597 121.845 120.400 -0.253 0.000 2.375 106 D HA 0.363 5.003 4.640 0.001 0.000 0.247 106 D C -1.246 175.035 176.300 -0.031 0.000 1.061 106 D CA -0.272 53.650 54.000 -0.130 0.000 0.834 106 D CB 1.495 42.259 40.800 -0.059 0.000 1.247 106 D HN 0.449 nan 8.370 nan 0.000 0.489 107 S N 1.614 117.254 115.700 -0.100 0.000 2.596 107 S HA 0.478 4.948 4.470 0.001 0.000 0.318 107 S C -0.270 174.424 174.600 0.155 0.000 1.097 107 S CA -0.697 57.545 58.200 0.069 0.000 1.080 107 S CB 1.427 64.426 63.200 -0.334 0.000 0.991 107 S HN 0.572 nan 8.310 nan 0.000 0.471 108 S N 2.958 118.867 115.700 0.348 0.000 2.811 108 S HA 0.858 5.328 4.470 0.001 0.000 0.311 108 S C -0.801 174.110 174.600 0.520 0.000 1.152 108 S CA -0.811 57.630 58.200 0.401 0.000 0.864 108 S CB 1.189 64.510 63.200 0.201 0.000 1.226 108 S HN 0.646 nan 8.310 nan 0.000 0.541 109 I N 0.359 121.141 120.570 0.355 0.000 2.802 109 I HA 0.557 4.727 4.170 0.001 0.000 0.298 109 I C -2.076 174.071 176.117 0.050 0.000 1.176 109 I CA -0.529 60.852 61.300 0.134 0.000 1.025 109 I CB 2.250 40.270 38.000 0.032 0.000 1.243 109 I HN 0.885 nan 8.210 nan 0.000 0.424 110 Q N 5.701 125.480 119.800 -0.036 0.000 2.397 110 Q HA 0.598 4.938 4.340 0.001 0.000 0.260 110 Q C 0.011 175.965 176.000 -0.077 0.000 1.002 110 Q CA 0.327 56.115 55.803 -0.026 0.000 0.716 110 Q CB 1.464 30.204 28.738 0.004 0.000 1.258 110 Q HN 1.027 nan 8.270 nan 0.000 0.477 111 G N 3.633 112.390 108.800 -0.073 0.000 2.629 111 G HA2 -0.387 3.573 3.960 0.001 0.000 0.313 111 G HA3 -0.387 3.573 3.960 0.001 0.000 0.313 111 G C 0.279 175.079 174.900 -0.167 0.000 1.217 111 G CA 0.370 45.417 45.100 -0.089 0.000 0.994 111 G HN 0.648 nan 8.290 nan 0.000 0.549 112 N N 0.521 119.128 118.700 -0.155 0.000 2.327 112 N HA 0.310 5.051 4.740 0.001 0.000 0.231 112 N C -0.448 174.902 175.510 -0.268 0.000 1.130 112 N CA 0.668 53.589 53.050 -0.215 0.000 0.845 112 N CB 0.146 38.563 38.487 -0.116 0.000 1.073 112 N HN 0.685 nan 8.380 nan 0.000 0.496 113 C N 0.896 120.025 119.300 -0.285 0.000 2.396 113 C HA 0.549 5.010 4.460 0.001 0.000 0.321 113 C C -0.505 174.313 174.990 -0.287 0.000 1.233 113 C CA -1.038 57.854 59.018 -0.210 0.000 1.440 113 C CB -0.963 26.735 27.740 -0.070 0.000 2.110 113 C HN 0.160 nan 8.230 nan 0.000 0.473 114 F N 5.260 125.170 119.950 -0.067 0.000 2.389 114 F HA 0.566 5.093 4.527 0.001 0.000 0.337 114 F C 0.678 176.316 175.800 -0.271 0.000 1.112 114 F CA -0.283 57.587 58.000 -0.218 0.000 1.192 114 F CB 0.630 39.392 39.000 -0.397 0.000 1.185 114 F HN 0.338 nan 8.300 nan 0.000 0.552 115 I N 3.379 123.953 120.570 0.007 0.000 2.389 115 I HA 0.256 4.427 4.170 0.001 0.000 0.288 115 I C -1.287 174.874 176.117 0.074 0.000 0.999 115 I CA -0.775 60.546 61.300 0.035 0.000 1.129 115 I CB 1.104 39.196 38.000 0.153 0.000 1.288 115 I HN 0.361 nan 8.210 nan 0.000 0.444 116 Y N 4.539 124.987 120.300 0.247 0.000 2.335 116 Y HA 0.405 4.955 4.550 0.001 0.000 0.338 116 Y C 0.126 176.137 175.900 0.185 0.000 0.977 116 Y CA -1.419 56.779 58.100 0.164 0.000 1.114 116 Y CB 1.180 39.723 38.460 0.137 0.000 1.182 116 Y HN 0.423 nan 8.280 nan 0.000 0.463 117 N N 2.991 121.846 118.700 0.259 0.000 2.518 117 N HA 0.506 5.246 4.740 0.001 0.000 0.254 117 N C -1.895 173.628 175.510 0.021 0.000 0.979 117 N CA -0.308 52.843 53.050 0.169 0.000 0.930 117 N CB 1.119 39.665 38.487 0.098 0.000 1.152 117 N HN 0.353 nan 8.380 nan 0.000 0.505 118 V N 2.807 122.738 119.914 0.027 0.000 2.604 118 V HA 0.560 4.681 4.120 0.001 0.000 0.305 118 V C -0.119 175.927 176.094 -0.081 0.000 1.043 118 V CA -0.835 61.406 62.300 -0.099 0.000 0.888 118 V CB 1.827 33.622 31.823 -0.046 0.000 0.995 118 V HN 0.431 nan 8.190 nan 0.000 0.429 119 K N 4.189 124.504 120.400 -0.142 0.000 2.397 119 K HA 0.721 5.041 4.320 0.001 0.000 0.253 119 K C -1.305 175.238 176.600 -0.094 0.000 0.932 119 K CA -0.526 55.696 56.287 -0.110 0.000 0.795 119 K CB 2.955 35.393 32.500 -0.102 0.000 1.159 119 K HN 0.697 nan 8.250 nan 0.000 0.424 120 I N 1.058 121.595 120.570 -0.055 0.000 2.533 120 I HA 0.310 4.480 4.170 0.001 0.000 0.290 120 I C -1.390 174.744 176.117 0.028 0.000 1.056 120 I CA -0.335 60.968 61.300 0.005 0.000 1.057 120 I CB 1.978 40.029 38.000 0.085 0.000 1.240 120 I HN 0.581 nan 8.210 nan 0.000 0.423 121 S N 5.197 120.915 115.700 0.030 0.000 2.596 121 S HA 0.780 5.250 4.470 0.001 0.000 0.318 121 S C -0.459 174.177 174.600 0.060 0.000 1.097 121 S CA -0.380 57.848 58.200 0.047 0.000 1.080 121 S CB 1.154 64.368 63.200 0.023 0.000 0.991 121 S HN 0.861 nan 8.310 nan 0.000 0.471 122 G N 3.518 112.372 108.800 0.090 0.000 2.417 122 G HA2 0.648 4.608 3.960 0.001 0.000 0.320 122 G HA3 0.648 4.608 3.960 0.001 0.000 0.320 122 G C -0.923 174.020 174.900 0.072 0.000 1.204 122 G CA -0.735 44.442 45.100 0.127 0.000 0.923 122 G HN 0.795 nan 8.290 nan 0.000 0.466 123 E N 1.046 121.207 120.200 -0.064 0.000 2.429 123 E HA 0.445 4.796 4.350 0.001 0.000 0.276 123 E C -0.227 176.254 176.600 -0.198 0.000 0.953 123 E CA -1.168 55.196 56.400 -0.060 0.000 0.787 123 E CB 1.411 31.101 29.700 -0.017 0.000 1.307 123 E HN 0.254 nan 8.360 nan 0.000 0.458 124 N N -0.463 118.183 118.700 -0.090 0.000 2.782 124 N HA -0.164 4.576 4.740 0.001 0.000 0.251 124 N C -1.133 174.290 175.510 -0.145 0.000 1.101 124 N CA 0.754 53.748 53.050 -0.093 0.000 0.764 124 N CB -1.441 36.994 38.487 -0.086 0.000 1.122 124 N HN 0.422 nan 8.380 nan 0.000 0.561 125 F N 1.619 121.544 119.950 -0.041 0.000 2.578 125 F HA 0.160 4.687 4.527 0.000 0.000 0.381 125 F C -1.297 174.470 175.800 -0.057 0.000 1.069 125 F CA -1.353 56.600 58.000 -0.080 0.000 1.231 125 F CB -0.031 38.884 39.000 -0.142 0.000 1.086 125 F HN -0.132 nan 8.300 nan 0.000 0.564 126 P HA -0.050 nan 4.420 nan 0.000 0.261 126 P C -1.802 175.523 177.300 0.042 0.000 1.183 126 P CA -0.745 62.391 63.100 0.060 0.000 0.761 126 P CB 0.211 31.928 31.700 0.029 0.000 0.785 127 P HA -0.161 nan 4.420 nan 0.000 0.219 127 P C 0.319 177.609 177.300 -0.016 0.000 1.146 127 P CA 1.579 64.688 63.100 0.014 0.000 0.808 127 P CB 0.182 31.892 31.700 0.018 0.000 0.779 128 N N -0.691 117.995 118.700 -0.025 0.000 2.234 128 N HA 0.169 4.910 4.740 0.001 0.000 0.227 128 N C 0.936 176.401 175.510 -0.074 0.000 1.151 128 N CA 0.053 53.075 53.050 -0.046 0.000 0.865 128 N CB 0.145 38.612 38.487 -0.034 0.000 1.066 128 N HN 0.085 nan 8.380 nan 0.000 0.515 129 G N 0.969 109.715 108.800 -0.089 0.000 2.580 129 G HA2 0.221 4.182 3.960 0.001 0.000 0.278 129 G HA3 0.221 4.182 3.960 0.001 0.000 0.278 129 G C -1.345 173.418 174.900 -0.228 0.000 1.212 129 G CA -0.879 44.125 45.100 -0.159 0.000 0.939 129 G HN -0.052 nan 8.290 nan 0.000 0.513 130 P HA -0.052 nan 4.420 nan 0.000 0.223 130 P C 1.890 178.991 177.300 -0.332 0.000 1.151 130 P CA 0.347 63.250 63.100 -0.328 0.000 0.787 130 P CB 0.164 31.631 31.700 -0.388 0.000 0.788 131 V N 0.051 119.719 119.914 -0.411 0.000 2.270 131 V HA -0.190 3.930 4.120 0.001 0.000 0.245 131 V C 2.533 178.423 176.094 -0.340 0.000 1.043 131 V CA 1.742 63.774 62.300 -0.448 0.000 1.014 131 V CB -1.054 30.284 31.823 -0.809 0.000 0.645 131 V HN 0.030 nan 8.190 nan 0.000 0.447 132 M N -0.603 118.827 119.600 -0.282 0.000 2.394 132 M HA -0.020 4.460 4.480 0.001 0.000 0.264 132 M C 1.771 177.991 176.300 -0.134 0.000 1.073 132 M CA 1.167 56.371 55.300 -0.161 0.000 1.111 132 M CB -0.898 31.648 32.600 -0.092 0.000 1.401 132 M HN 0.341 nan 8.290 nan 0.000 0.448 133 Q N 0.407 120.114 119.800 -0.154 0.000 2.319 133 Q HA 0.138 4.479 4.340 0.001 0.000 0.202 133 Q C -0.064 175.847 176.000 -0.147 0.000 0.896 133 Q CA -0.000 55.724 55.803 -0.132 0.000 0.942 133 Q CB 0.311 28.979 28.738 -0.116 0.000 1.083 133 Q HN 0.447 nan 8.270 nan 0.000 0.510 134 K N 1.086 121.376 120.400 -0.184 0.000 3.150 134 K HA -0.148 4.173 4.320 0.001 0.000 0.267 134 K C 0.015 176.509 176.600 -0.177 0.000 1.028 134 K CA 0.334 56.498 56.287 -0.205 0.000 0.753 134 K CB -0.519 31.855 32.500 -0.210 0.000 1.288 134 K HN 0.030 nan 8.250 nan 0.000 0.473 135 K N 0.017 120.310 120.400 -0.179 0.000 2.455 135 K HA 0.039 4.360 4.320 0.001 0.000 0.206 135 K C 0.646 177.151 176.600 -0.159 0.000 1.027 135 K CA 0.293 56.489 56.287 -0.151 0.000 1.113 135 K CB 0.849 33.264 32.500 -0.142 0.000 0.850 135 K HN 0.501 nan 8.250 nan 0.000 0.503 136 T N -1.700 112.747 114.554 -0.180 0.000 2.934 136 T HA 0.362 4.712 4.350 0.001 0.000 0.283 136 T C 0.402 175.017 174.700 -0.141 0.000 1.005 136 T CA -0.558 61.437 62.100 -0.175 0.000 1.041 136 T CB 1.694 70.438 68.868 -0.207 0.000 1.042 136 T HN 0.071 nan 8.240 nan 0.000 0.505 137 Q N 0.539 120.264 119.800 -0.126 0.000 2.139 137 Q HA 0.455 4.796 4.340 0.001 0.000 0.301 137 Q C 0.312 176.288 176.000 -0.040 0.000 0.874 137 Q CA -0.481 55.285 55.803 -0.063 0.000 1.116 137 Q CB 0.885 29.591 28.738 -0.053 0.000 1.278 137 Q HN 1.346 nan 8.270 nan 0.000 0.426 138 G N 0.445 109.194 108.800 -0.084 0.000 2.699 138 G HA2 -0.208 3.752 3.960 0.001 0.000 0.686 138 G HA3 -0.208 3.752 3.960 0.001 0.000 0.686 138 G C -1.179 173.668 174.900 -0.088 0.000 1.301 138 G CA -1.100 43.984 45.100 -0.027 0.000 0.816 138 G HN 0.223 nan 8.290 nan 0.000 0.595 139 W N 1.022 122.390 121.300 0.114 0.000 2.261 139 W HA 0.542 5.203 4.660 0.000 0.000 0.323 139 W C 0.986 177.549 176.519 0.074 0.000 1.243 139 W CA -0.458 56.940 57.345 0.089 0.000 1.210 139 W CB 0.721 30.214 29.460 0.055 0.000 1.149 139 W HN 0.493 nan 8.180 nan 0.000 0.562 140 E N 2.787 123.184 120.200 0.328 0.000 2.408 140 E HA 0.106 4.456 4.350 0.001 0.000 0.259 140 E C -1.948 174.745 176.600 0.155 0.000 1.110 140 E CA -1.562 54.963 56.400 0.209 0.000 0.929 140 E CB -0.295 29.502 29.700 0.161 0.000 0.971 140 E HN 0.013 nan 8.360 nan 0.000 0.438 141 P HA -0.033 nan 4.420 nan 0.000 0.267 141 P C -0.705 176.591 177.300 -0.008 0.000 1.200 141 P CA 0.329 63.450 63.100 0.034 0.000 0.772 141 P CB 0.534 32.249 31.700 0.025 0.000 0.855 142 S N 0.164 115.829 115.700 -0.059 0.000 2.627 142 S HA 0.735 5.205 4.470 0.001 0.000 0.283 142 S C -0.925 173.611 174.600 -0.107 0.000 1.127 142 S CA -0.679 57.456 58.200 -0.108 0.000 0.863 142 S CB 1.412 64.481 63.200 -0.218 0.000 1.121 142 S HN 0.240 nan 8.310 nan 0.000 0.479 143 T N 1.437 115.929 114.554 -0.103 0.000 2.930 143 T HA 0.395 4.746 4.350 0.001 0.000 0.313 143 T C -0.868 173.773 174.700 -0.099 0.000 1.019 143 T CA -0.448 61.599 62.100 -0.089 0.000 1.004 143 T CB 1.046 69.883 68.868 -0.052 0.000 0.987 143 T HN 0.746 nan 8.240 nan 0.000 0.456 144 E N 3.191 123.315 120.200 -0.126 0.000 2.289 144 E HA 0.267 4.618 4.350 0.001 0.000 0.278 144 E C -0.382 176.159 176.600 -0.098 0.000 1.032 144 E CA -0.618 55.708 56.400 -0.122 0.000 0.854 144 E CB 0.695 30.310 29.700 -0.141 0.000 1.046 144 E HN 0.410 nan 8.360 nan 0.000 0.409 145 R N 4.078 124.546 120.500 -0.053 0.000 2.295 145 R HA 0.394 4.735 4.340 0.001 0.000 0.324 145 R C -0.946 175.347 176.300 -0.011 0.000 0.968 145 R CA -0.678 55.408 56.100 -0.023 0.000 0.837 145 R CB 0.822 31.149 30.300 0.045 0.000 1.133 145 R HN 0.375 nan 8.270 nan 0.000 0.450 146 L N 4.047 125.206 121.223 -0.106 0.000 2.333 146 L HA 0.672 5.012 4.340 0.001 0.000 0.269 146 L C -0.589 176.309 176.870 0.047 0.000 1.010 146 L CA -0.653 54.099 54.840 -0.147 0.000 0.818 146 L CB 1.219 43.032 42.059 -0.409 0.000 1.306 146 L HN 0.529 nan 8.230 nan 0.000 0.430 147 F N -0.495 119.417 119.950 -0.064 0.000 2.668 147 F HA 0.925 5.453 4.527 0.000 0.000 0.309 147 F C -0.684 175.102 175.800 -0.023 0.000 1.117 147 F CA -1.439 56.554 58.000 -0.012 0.000 0.951 147 F CB 1.184 40.183 39.000 -0.002 0.000 1.323 147 F HN 0.520 nan 8.300 nan 0.000 0.451 148 A N 2.332 125.239 122.820 0.145 0.000 2.331 148 A HA 0.780 5.101 4.320 0.001 0.000 0.283 148 A C -0.489 177.157 177.584 0.103 0.000 1.142 148 A CA -0.687 51.362 52.037 0.021 0.000 0.812 148 A CB 0.759 19.794 19.000 0.058 0.000 1.074 148 A HN 0.889 nan 8.150 nan 0.000 0.497 149 R N 2.552 123.048 120.500 -0.007 0.000 2.510 149 R HA 0.281 4.621 4.340 0.001 0.000 0.287 149 R C -1.324 174.987 176.300 0.018 0.000 1.084 149 R CA -0.402 55.730 56.100 0.053 0.000 0.934 149 R CB 0.798 31.148 30.300 0.084 0.000 1.201 149 R HN 0.846 nan 8.270 nan 0.000 0.431 150 D N 3.447 123.870 120.400 0.039 0.000 2.701 150 D HA -0.201 4.440 4.640 0.001 0.000 0.235 150 D C 0.767 177.087 176.300 0.033 0.000 1.155 150 D CA 1.970 55.989 54.000 0.032 0.000 0.649 150 D CB -0.930 39.886 40.800 0.026 0.000 1.050 150 D HN 1.097 nan 8.370 nan 0.000 0.425 151 G N -1.464 107.362 108.800 0.044 0.000 2.179 151 G HA2 -0.358 3.603 3.960 0.001 0.000 0.260 151 G HA3 -0.358 3.603 3.960 0.001 0.000 0.260 151 G C 0.396 175.372 174.900 0.128 0.000 0.977 151 G CA 0.759 45.907 45.100 0.080 0.000 0.641 151 G HN 0.457 nan 8.290 nan 0.000 0.533 152 M N -0.297 119.315 119.600 0.019 0.000 2.654 152 M HA 0.720 5.201 4.480 0.001 0.000 0.310 152 M C -0.257 175.836 176.300 -0.345 0.000 1.211 152 M CA -1.083 54.165 55.300 -0.085 0.000 0.947 152 M CB 1.534 34.101 32.600 -0.055 0.000 1.647 152 M HN -0.018 nan 8.290 nan 0.000 0.481 153 L N 2.298 123.168 121.223 -0.588 0.000 2.309 153 L HA 0.512 4.852 4.340 0.001 0.000 0.282 153 L C -0.716 175.978 176.870 -0.294 0.000 1.036 153 L CA -0.274 54.268 54.840 -0.496 0.000 0.806 153 L CB 1.234 42.912 42.059 -0.634 0.000 1.220 153 L HN 0.429 nan 8.230 nan 0.000 0.429 154 I N 2.678 122.938 120.570 -0.515 0.000 2.433 154 I HA 0.600 4.770 4.170 0.001 0.000 0.292 154 I C 0.475 176.342 176.117 -0.418 0.000 1.001 154 I CA -0.551 60.402 61.300 -0.577 0.000 1.119 154 I CB 1.290 38.675 38.000 -1.026 0.000 1.289 154 I HN 0.595 nan 8.210 nan 0.000 0.438 155 G N 5.770 114.469 108.800 -0.169 0.000 2.542 155 G HA2 0.593 4.553 3.960 0.001 0.000 0.311 155 G HA3 0.593 4.553 3.960 0.001 0.000 0.311 155 G C -0.894 173.973 174.900 -0.055 0.000 1.298 155 G CA -0.541 44.538 45.100 -0.034 0.000 0.973 155 G HN 0.558 nan 8.290 nan 0.000 0.487 156 N N 1.113 119.793 118.700 -0.032 0.000 2.238 156 N HA 0.457 5.197 4.740 0.001 0.000 0.302 156 N C -1.958 173.446 175.510 -0.177 0.000 1.072 156 N CA -0.543 52.442 53.050 -0.108 0.000 0.792 156 N CB 3.070 41.542 38.487 -0.024 0.000 1.425 156 N HN 0.462 nan 8.380 nan 0.000 0.478 157 D N 1.372 121.554 120.400 -0.363 0.000 2.890 157 D HA 0.222 4.862 4.640 0.001 0.000 0.233 157 D C -1.327 174.610 176.300 -0.605 0.000 1.306 157 D CA -0.277 53.504 54.000 -0.366 0.000 0.929 157 D CB 0.953 41.531 40.800 -0.370 0.000 1.512 157 D HN 0.300 nan 8.370 nan 0.000 0.568 158 Y N 3.436 123.647 120.300 -0.149 0.000 2.454 158 Y HA 0.353 4.903 4.550 0.001 0.000 0.345 158 Y C 0.789 176.593 175.900 -0.160 0.000 0.970 158 Y CA -0.414 57.607 58.100 -0.133 0.000 1.204 158 Y CB 0.699 39.113 38.460 -0.076 0.000 1.122 158 Y HN 0.118 nan 8.280 nan 0.000 0.514 159 M N 2.373 121.890 119.600 -0.139 0.000 2.706 159 M HA 0.860 5.341 4.480 0.001 0.000 0.304 159 M C -0.506 175.869 176.300 0.126 0.000 1.217 159 M CA -1.003 54.228 55.300 -0.116 0.000 0.922 159 M CB 2.055 34.381 32.600 -0.457 0.000 1.637 159 M HN 0.551 nan 8.290 nan 0.000 0.492 160 A N 1.625 124.610 122.820 0.275 0.000 2.488 160 A HA 0.736 5.056 4.320 0.001 0.000 0.298 160 A C -1.393 176.351 177.584 0.266 0.000 1.044 160 A CA -0.683 51.516 52.037 0.271 0.000 0.693 160 A CB 1.386 20.504 19.000 0.196 0.000 1.272 160 A HN 0.815 nan 8.150 nan 0.000 0.402 161 L N 2.345 123.579 121.223 0.018 0.000 2.305 161 L HA 0.320 4.661 4.340 0.001 0.000 0.281 161 L C 0.421 177.282 176.870 -0.015 0.000 1.085 161 L CA -0.389 54.319 54.840 -0.219 0.000 0.813 161 L CB 1.240 43.081 42.059 -0.365 0.000 1.157 161 L HN 0.704 nan 8.230 nan 0.000 0.436 162 K N 4.124 124.471 120.400 -0.088 0.000 2.382 162 K HA 0.419 4.739 4.320 0.001 0.000 0.275 162 K C -0.857 175.624 176.600 -0.198 0.000 1.009 162 K CA -0.106 56.037 56.287 -0.241 0.000 0.970 162 K CB 0.678 33.087 32.500 -0.151 0.000 0.934 162 K HN 0.414 nan 8.250 nan 0.000 0.479 163 L N 1.694 122.780 121.223 -0.228 0.000 2.346 163 L HA 0.279 4.619 4.340 0.001 0.000 0.274 163 L C 0.245 177.035 176.870 -0.133 0.000 1.007 163 L CA -0.913 53.832 54.840 -0.157 0.000 0.818 163 L CB 1.750 43.729 42.059 -0.133 0.000 1.284 163 L HN 0.674 nan 8.230 nan 0.000 0.424 164 E N 1.406 121.543 120.200 -0.106 0.000 2.694 164 E HA 0.092 4.443 4.350 0.001 0.000 0.250 164 E C 0.912 177.469 176.600 -0.072 0.000 0.963 164 E CA 1.192 57.545 56.400 -0.078 0.000 0.949 164 E CB 0.220 29.877 29.700 -0.072 0.000 0.911 164 E HN 0.822 nan 8.360 nan 0.000 0.500 165 G N 2.812 111.577 108.800 -0.058 0.000 2.218 165 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 165 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 165 G C 0.812 175.684 174.900 -0.046 0.000 0.994 165 G CA 0.075 45.148 45.100 -0.046 0.000 0.637 165 G HN 1.468 nan 8.290 nan 0.000 0.505 166 G N -1.000 107.756 108.800 -0.074 0.000 2.211 166 G HA2 0.286 4.247 3.960 0.001 0.000 0.201 166 G HA3 0.286 4.247 3.960 0.001 0.000 0.201 166 G C 1.393 176.225 174.900 -0.112 0.000 0.997 166 G CA 0.970 46.024 45.100 -0.076 0.000 0.652 166 G HN 1.993 nan 8.290 nan 0.000 0.500 167 G N -0.805 107.928 108.800 -0.112 0.000 2.588 167 G HA2 0.579 4.539 3.960 0.001 0.000 0.278 167 G HA3 0.579 4.539 3.960 0.001 0.000 0.278 167 G C -0.579 174.172 174.900 -0.249 0.000 1.307 167 G CA -0.213 44.843 45.100 -0.073 0.000 1.016 167 G HN 0.524 nan 8.290 nan 0.000 0.503 168 H N -2.304 116.807 119.070 0.068 0.000 2.768 168 H HA 0.437 4.993 4.556 0.000 0.000 0.371 168 H C -1.677 173.764 175.328 0.190 0.000 1.151 168 H CA -0.405 55.704 56.048 0.102 0.000 1.165 168 H CB 2.305 32.117 29.762 0.083 0.000 1.722 168 H HN 0.465 nan 8.280 nan 0.000 0.543 169 Y N 3.352 123.746 120.300 0.156 0.000 2.338 169 Y HA 0.390 4.941 4.550 0.000 0.000 0.328 169 Y C -1.632 174.405 175.900 0.228 0.000 0.965 169 Y CA -1.076 57.117 58.100 0.156 0.000 1.208 169 Y CB 0.478 38.995 38.460 0.096 0.000 1.132 169 Y HN 0.480 nan 8.280 nan 0.000 0.469 170 L N 5.842 127.105 121.223 0.067 0.000 2.399 170 L HA 0.594 4.934 4.340 0.001 0.000 0.266 170 L C -0.334 176.480 176.870 -0.094 0.000 1.114 170 L CA -0.836 54.020 54.840 0.027 0.000 0.804 170 L CB 1.350 43.456 42.059 0.079 0.000 1.146 170 L HN 0.764 nan 8.230 nan 0.000 0.451 171 C N 2.251 121.519 119.300 -0.052 0.000 2.811 171 C HA 0.259 4.719 4.460 0.001 0.000 0.352 171 C C -0.373 174.549 174.990 -0.114 0.000 1.098 171 C CA -0.611 58.283 59.018 -0.207 0.000 1.295 171 C CB 1.658 29.150 27.740 -0.414 0.000 1.758 171 C HN 0.956 nan 8.230 nan 0.000 0.488 172 E N 4.097 124.227 120.200 -0.117 0.000 2.167 172 E HA 0.456 4.806 4.350 0.001 0.000 0.284 172 E C -1.332 175.217 176.600 -0.086 0.000 1.016 172 E CA -0.316 55.956 56.400 -0.213 0.000 0.817 172 E CB 0.579 30.209 29.700 -0.117 0.000 1.080 172 E HN 0.527 nan 8.360 nan 0.000 0.397 173 F N 3.705 123.373 119.950 -0.470 0.000 2.410 173 F HA 0.358 4.886 4.527 0.001 0.000 0.349 173 F C 0.326 175.922 175.800 -0.342 0.000 1.117 173 F CA -0.832 56.945 58.000 -0.373 0.000 1.104 173 F CB 1.275 40.053 39.000 -0.369 0.000 1.122 173 F HN 0.274 nan 8.300 nan 0.000 0.483 174 K N 2.904 123.230 120.400 -0.123 0.000 2.483 174 K HA 0.537 4.858 4.320 0.001 0.000 0.256 174 K C -0.941 175.559 176.600 -0.168 0.000 0.961 174 K CA -0.481 55.728 56.287 -0.130 0.000 0.873 174 K CB 1.874 34.313 32.500 -0.102 0.000 1.107 174 K HN 0.500 nan 8.250 nan 0.000 0.432 175 S N 1.063 116.633 115.700 -0.217 0.000 2.532 175 S HA 0.483 4.953 4.470 0.001 0.000 0.301 175 S C -0.517 173.777 174.600 -0.509 0.000 1.083 175 S CA -0.712 57.252 58.200 -0.394 0.000 1.025 175 S CB 1.963 64.828 63.200 -0.558 0.000 1.056 175 S HN 0.399 nan 8.310 nan 0.000 0.494 176 T N 2.904 117.151 114.554 -0.513 0.000 2.840 176 T HA 0.485 4.835 4.350 0.001 0.000 0.287 176 T C -1.444 173.035 174.700 -0.369 0.000 0.991 176 T CA -0.323 61.541 62.100 -0.393 0.000 0.964 176 T CB 0.211 68.972 68.868 -0.178 0.000 0.954 176 T HN 0.441 nan 8.240 nan 0.000 0.438 177 Y N 1.937 122.252 120.300 0.024 0.000 2.341 177 Y HA 0.585 5.135 4.550 0.000 0.000 0.337 177 Y C 0.533 176.507 175.900 0.122 0.000 1.014 177 Y CA -1.029 57.167 58.100 0.159 0.000 1.111 177 Y CB 1.405 39.914 38.460 0.081 0.000 1.194 177 Y HN 0.359 nan 8.280 nan 0.000 0.462 178 K N 2.651 123.311 120.400 0.434 0.000 2.656 178 K HA 0.728 5.048 4.320 0.001 0.000 0.241 178 K C -0.951 175.838 176.600 0.314 0.000 0.967 178 K CA -0.481 55.998 56.287 0.319 0.000 0.946 178 K CB 0.735 33.343 32.500 0.179 0.000 1.164 178 K HN 0.862 nan 8.250 nan 0.000 0.459 179 A N 3.187 126.140 122.820 0.222 0.000 2.425 179 A HA 0.155 4.475 4.320 0.001 0.000 0.242 179 A C 0.440 178.010 177.584 -0.023 0.000 1.077 179 A CA -0.009 51.993 52.037 -0.057 0.000 0.781 179 A CB 0.382 19.067 19.000 -0.526 0.000 1.020 179 A HN 0.879 nan 8.150 nan 0.000 0.494 180 K N -0.017 120.350 120.400 -0.055 0.000 2.444 180 K HA 0.029 4.349 4.320 0.001 0.000 0.193 180 K C 0.147 176.716 176.600 -0.051 0.000 1.024 180 K CA 0.874 57.138 56.287 -0.038 0.000 1.077 180 K CB -0.080 32.397 32.500 -0.038 0.000 0.833 180 K HN 0.750 nan 8.250 nan 0.000 0.517 181 K N -0.276 120.072 120.400 -0.086 0.000 2.555 181 K HA 0.401 4.721 4.320 0.001 0.000 0.279 181 K C -3.225 173.312 176.600 -0.105 0.000 0.986 181 K CA -2.063 54.178 56.287 -0.076 0.000 0.880 181 K CB 1.132 33.588 32.500 -0.072 0.000 1.474 181 K HN -0.352 nan 8.250 nan 0.000 0.433 182 P HA 0.052 nan 4.420 nan 0.000 0.268 182 P C -0.806 176.422 177.300 -0.120 0.000 1.205 182 P CA -0.537 62.517 63.100 -0.077 0.000 0.771 182 P CB 0.770 32.445 31.700 -0.042 0.000 0.858 183 V N 0.168 119.992 119.914 -0.150 0.000 3.102 183 V HA 0.568 4.688 4.120 0.001 0.000 0.312 183 V C -0.171 175.862 176.094 -0.103 0.000 1.135 183 V CA -1.558 60.635 62.300 -0.179 0.000 1.022 183 V CB 1.996 33.599 31.823 -0.365 0.000 1.056 183 V HN 0.252 nan 8.190 nan 0.000 0.436 184 R N 2.355 122.802 120.500 -0.089 0.000 2.446 184 R HA 0.336 4.677 4.340 0.001 0.000 0.314 184 R C -0.208 176.074 176.300 -0.031 0.000 1.003 184 R CA -0.132 55.939 56.100 -0.049 0.000 1.018 184 R CB 0.184 30.456 30.300 -0.047 0.000 0.945 184 R HN 0.571 nan 8.270 nan 0.000 0.419 185 M N 5.460 125.067 119.600 0.012 0.000 2.200 185 M HA 0.219 4.700 4.480 0.001 0.000 0.355 185 M C -1.787 174.530 176.300 0.029 0.000 1.283 185 M CA -2.695 52.637 55.300 0.052 0.000 1.124 185 M CB 0.376 33.015 32.600 0.064 0.000 1.625 185 M HN 0.400 nan 8.290 nan 0.000 0.463 186 P HA 0.369 nan 4.420 nan 0.000 0.278 186 P C 0.087 177.446 177.300 0.098 0.000 1.266 186 P CA -0.335 62.770 63.100 0.009 0.000 0.807 186 P CB 0.623 32.248 31.700 -0.125 0.000 1.094 187 G N 0.468 109.348 108.800 0.134 0.000 2.525 187 G HA2 0.257 4.218 3.960 0.001 0.000 0.287 187 G HA3 0.257 4.218 3.960 0.001 0.000 0.287 187 G C -0.215 174.861 174.900 0.293 0.000 1.350 187 G CA -0.877 44.332 45.100 0.181 0.000 1.039 187 G HN 0.424 nan 8.290 nan 0.000 0.513 188 R N 0.872 121.525 120.500 0.254 0.000 2.538 188 R HA 0.158 4.498 4.340 0.001 0.000 0.282 188 R C -0.018 176.477 176.300 0.324 0.000 1.009 188 R CA 0.374 56.630 56.100 0.261 0.000 1.063 188 R CB -0.069 30.331 30.300 0.167 0.000 0.945 188 R HN 0.870 nan 8.270 nan 0.000 0.414 189 H N 0.004 119.147 119.070 0.122 0.000 2.933 189 H HA 0.496 5.052 4.556 0.000 0.000 0.310 189 H C -1.157 174.195 175.328 0.040 0.000 1.351 189 H CA -1.128 54.967 56.048 0.077 0.000 1.137 189 H CB 1.582 31.374 29.762 0.050 0.000 1.853 189 H HN 0.568 nan 8.280 nan 0.000 0.539 190 E N 0.491 120.681 120.200 -0.017 0.000 2.317 190 E HA 0.546 4.896 4.350 0.001 0.000 0.270 190 E C -0.824 175.713 176.600 -0.106 0.000 0.885 190 E CA -0.847 55.494 56.400 -0.099 0.000 0.760 190 E CB 3.172 32.849 29.700 -0.038 0.000 1.227 190 E HN 0.378 nan 8.360 nan 0.000 0.434 191 I N 2.123 122.607 120.570 -0.144 0.000 2.410 191 I HA 0.215 4.385 4.170 0.001 0.000 0.286 191 I C -0.860 175.176 176.117 -0.135 0.000 1.009 191 I CA -0.759 60.444 61.300 -0.162 0.000 1.111 191 I CB 1.372 39.249 38.000 -0.204 0.000 1.262 191 I HN 0.276 nan 8.210 nan 0.000 0.443 192 D N 7.515 127.846 120.400 -0.114 0.000 2.264 192 D HA 0.424 5.064 4.640 0.001 0.000 0.250 192 D C -0.109 176.137 176.300 -0.090 0.000 1.113 192 D CA -0.220 53.727 54.000 -0.088 0.000 0.871 192 D CB 1.486 42.249 40.800 -0.062 0.000 1.167 192 D HN 0.374 nan 8.370 nan 0.000 0.447 193 R N 1.387 121.835 120.500 -0.087 0.000 2.807 193 R HA 0.548 4.888 4.340 0.001 0.000 0.276 193 R C -0.318 175.957 176.300 -0.042 0.000 0.979 193 R CA -0.943 55.111 56.100 -0.077 0.000 0.928 193 R CB 2.678 32.910 30.300 -0.114 0.000 1.191 193 R HN 0.203 nan 8.270 nan 0.000 0.471 194 K N 2.073 122.464 120.400 -0.015 0.000 2.443 194 K HA 0.422 4.743 4.320 0.001 0.000 0.252 194 K C -1.833 174.791 176.600 0.039 0.000 0.933 194 K CA -0.753 55.547 56.287 0.023 0.000 0.792 194 K CB 1.526 34.044 32.500 0.032 0.000 1.185 194 K HN 0.328 nan 8.250 nan 0.000 0.425 195 L N 3.479 124.750 121.223 0.080 0.000 2.381 195 L HA 0.578 4.918 4.340 0.001 0.000 0.274 195 L C -1.799 175.182 176.870 0.185 0.000 0.988 195 L CA -0.028 54.882 54.840 0.117 0.000 0.824 195 L CB 1.851 43.967 42.059 0.095 0.000 1.263 195 L HN 0.623 nan 8.230 nan 0.000 0.410 196 D N 3.800 124.303 120.400 0.172 0.000 2.879 196 D HA 0.330 4.970 4.640 0.001 0.000 0.236 196 D C -0.994 175.418 176.300 0.187 0.000 1.171 196 D CA -0.226 53.879 54.000 0.176 0.000 0.868 196 D CB 3.079 43.953 40.800 0.123 0.000 1.598 196 D HN 0.297 nan 8.370 nan 0.000 0.497 197 V N 2.276 122.319 119.914 0.215 0.000 2.470 197 V HA 0.080 4.200 4.120 0.001 0.000 0.276 197 V C 1.688 177.862 176.094 0.133 0.000 1.040 197 V CA 0.406 62.826 62.300 0.200 0.000 1.008 197 V CB 0.984 32.957 31.823 0.250 0.000 0.990 197 V HN 0.734 nan 8.190 nan 0.000 0.477 198 T N 0.356 114.958 114.554 0.080 0.000 3.040 198 T HA 0.175 4.526 4.350 0.001 0.000 0.252 198 T C 0.604 175.293 174.700 -0.019 0.000 1.064 198 T CA 0.498 62.618 62.100 0.034 0.000 1.110 198 T CB 0.236 69.118 68.868 0.022 0.000 0.921 198 T HN 0.757 nan 8.240 nan 0.000 0.480 199 S N 0.947 116.619 115.700 -0.047 0.000 2.588 199 S HA 0.611 5.081 4.470 0.001 0.000 0.269 199 S C -1.514 172.966 174.600 -0.199 0.000 1.157 199 S CA -1.112 56.986 58.200 -0.170 0.000 0.824 199 S CB 1.996 65.088 63.200 -0.181 0.000 1.126 199 S HN 0.823 nan 8.310 nan 0.000 0.464 200 H N -0.456 118.415 119.070 -0.332 0.000 3.068 200 H HA 0.483 5.040 4.556 0.000 0.000 0.342 200 H C -1.290 173.778 175.328 -0.433 0.000 1.284 200 H CA -0.824 54.921 56.048 -0.505 0.000 1.181 200 H CB 0.401 29.587 29.762 -0.961 0.000 1.898 200 H HN 0.757 nan 8.280 nan 0.000 0.540 201 N N 0.805 119.337 118.700 -0.280 0.000 2.354 201 N HA 0.008 4.748 4.740 0.001 0.000 0.246 201 N C 1.139 176.554 175.510 -0.158 0.000 1.285 201 N CA -0.357 52.565 53.050 -0.213 0.000 0.925 201 N CB 1.155 39.556 38.487 -0.143 0.000 1.174 201 N HN 0.800 nan 8.380 nan 0.000 0.478 202 R N -0.645 119.794 120.500 -0.102 0.000 2.117 202 R HA -0.200 4.140 4.340 0.001 0.000 0.243 202 R C 0.038 176.339 176.300 0.001 0.000 1.143 202 R CA 2.151 58.228 56.100 -0.038 0.000 0.968 202 R CB -0.336 29.946 30.300 -0.031 0.000 0.863 202 R HN 0.857 nan 8.270 nan 0.000 0.444 203 D N -1.875 118.519 120.400 -0.011 0.000 2.388 203 D HA -0.064 4.576 4.640 0.001 0.000 0.221 203 D C -0.464 175.903 176.300 0.112 0.000 1.133 203 D CA -0.459 53.573 54.000 0.053 0.000 0.831 203 D CB -0.368 40.442 40.800 0.016 0.000 0.962 203 D HN 0.309 nan 8.370 nan 0.000 0.502 204 Y N 0.082 120.312 120.300 -0.117 0.000 3.825 204 Y HA -0.311 4.239 4.550 0.000 0.000 0.221 204 Y C 1.738 177.515 175.900 -0.205 0.000 1.195 204 Y CA 1.022 58.981 58.100 -0.234 0.000 1.699 204 Y CB -2.655 35.642 38.460 -0.272 0.000 1.531 204 Y HN 0.323 nan 8.280 nan 0.000 0.640 205 T N -5.867 108.664 114.554 -0.039 0.000 3.067 205 T HA 0.237 4.587 4.350 0.001 0.000 0.261 205 T C 0.653 175.321 174.700 -0.055 0.000 1.110 205 T CA 0.806 62.899 62.100 -0.012 0.000 1.113 205 T CB 0.312 69.186 68.868 0.010 0.000 0.917 205 T HN 0.197 nan 8.240 nan 0.000 0.499 206 S N 0.662 116.282 115.700 -0.133 0.000 2.561 206 S HA 0.700 5.171 4.470 0.001 0.000 0.303 206 S C -1.015 173.425 174.600 -0.267 0.000 1.110 206 S CA -0.689 57.418 58.200 -0.155 0.000 1.034 206 S CB 2.046 65.178 63.200 -0.113 0.000 1.010 206 S HN 0.263 nan 8.310 nan 0.000 0.482 207 V N 3.132 122.863 119.914 -0.305 0.000 2.808 207 V HA 0.507 4.628 4.120 0.001 0.000 0.308 207 V C -0.744 175.236 176.094 -0.189 0.000 1.099 207 V CA -0.840 61.217 62.300 -0.406 0.000 0.920 207 V CB 2.217 33.420 31.823 -1.033 0.000 1.014 207 V HN 0.830 nan 8.190 nan 0.000 0.425 208 E N 2.633 122.762 120.200 -0.119 0.000 2.238 208 E HA 0.688 5.038 4.350 0.001 0.000 0.267 208 E C -1.254 175.371 176.600 0.042 0.000 0.887 208 E CA -0.740 55.645 56.400 -0.025 0.000 0.769 208 E CB 2.769 32.446 29.700 -0.039 0.000 1.187 208 E HN 0.642 nan 8.360 nan 0.000 0.416 209 Q N 0.847 120.707 119.800 0.101 0.000 2.423 209 Q HA 0.566 4.906 4.340 0.001 0.000 0.278 209 Q C -1.109 174.955 176.000 0.108 0.000 1.097 209 Q CA -0.913 54.980 55.803 0.151 0.000 0.809 209 Q CB 2.286 31.175 28.738 0.251 0.000 1.391 209 Q HN 0.751 nan 8.270 nan 0.000 0.428 210 C N -0.992 118.369 119.300 0.102 0.000 2.707 210 C HA 0.847 5.308 4.460 0.001 0.000 0.313 210 C C -0.669 174.367 174.990 0.077 0.000 1.209 210 C CA -0.586 58.475 59.018 0.072 0.000 1.635 210 C CB 1.716 29.485 27.740 0.049 0.000 2.206 210 C HN 1.013 nan 8.230 nan 0.000 0.485 211 E N 1.638 121.869 120.200 0.052 0.000 2.293 211 E HA 0.674 5.025 4.350 0.001 0.000 0.270 211 E C -1.398 175.219 176.600 0.028 0.000 0.879 211 E CA -0.607 55.816 56.400 0.038 0.000 0.756 211 E CB 1.667 31.381 29.700 0.022 0.000 1.208 211 E HN 0.738 nan 8.360 nan 0.000 0.428 212 I N 2.236 122.818 120.570 0.019 0.000 2.433 212 I HA 0.612 4.783 4.170 0.001 0.000 0.292 212 I C -0.508 175.600 176.117 -0.015 0.000 1.001 212 I CA -0.750 60.559 61.300 0.014 0.000 1.119 212 I CB 1.180 39.190 38.000 0.017 0.000 1.289 212 I HN 0.567 nan 8.210 nan 0.000 0.438 213 A N 7.826 130.631 122.820 -0.024 0.000 2.402 213 A HA 0.830 5.151 4.320 0.001 0.000 0.291 213 A C -0.960 176.571 177.584 -0.088 0.000 1.051 213 A CA -0.412 51.582 52.037 -0.073 0.000 0.716 213 A CB 1.196 20.135 19.000 -0.102 0.000 1.223 213 A HN 0.613 nan 8.150 nan 0.000 0.425 214 I N 2.307 122.808 120.570 -0.116 0.000 2.447 214 I HA 0.555 4.725 4.170 0.001 0.000 0.287 214 I C 0.568 176.556 176.117 -0.215 0.000 1.023 214 I CA -0.634 60.581 61.300 -0.141 0.000 1.083 214 I CB 1.994 39.946 38.000 -0.079 0.000 1.245 214 I HN 0.728 nan 8.210 nan 0.000 0.434 215 A N 6.951 129.548 122.820 -0.372 0.000 2.322 215 A HA 0.886 5.207 4.320 0.001 0.000 0.269 215 A C -0.043 177.389 177.584 -0.253 0.000 1.094 215 A CA -0.236 51.547 52.037 -0.423 0.000 0.807 215 A CB 0.633 19.008 19.000 -1.042 0.000 1.047 215 A HN 0.927 nan 8.150 nan 0.000 0.487 216 R N 0.628 121.035 120.500 -0.155 0.000 2.716 216 R HA 0.468 4.808 4.340 0.001 0.000 0.271 216 R C -1.312 174.942 176.300 -0.078 0.000 1.028 216 R CA -0.959 55.063 56.100 -0.130 0.000 0.883 216 R CB 0.455 30.722 30.300 -0.055 0.000 1.250 216 R HN 0.747 nan 8.270 nan 0.000 0.465 217 H N 0.247 119.351 119.070 0.056 0.000 2.852 217 H HA 0.115 4.671 4.556 0.000 0.000 0.362 217 H C 0.287 175.649 175.328 0.057 0.000 1.122 217 H CA 0.993 57.086 56.048 0.075 0.000 1.419 217 H CB 0.934 30.728 29.762 0.053 0.000 1.401 217 H HN 0.553 nan 8.280 nan 0.000 0.609 218 S N 1.220 117.040 115.700 0.200 0.000 2.585 218 S HA 0.044 4.514 4.470 0.001 0.000 0.273 218 S C 1.241 175.894 174.600 0.089 0.000 1.339 218 S CA -0.735 57.530 58.200 0.109 0.000 1.028 218 S CB 0.332 63.583 63.200 0.085 0.000 0.906 218 S HN 0.572 nan 8.310 nan 0.000 0.528 219 L N 3.221 124.476 121.223 0.054 0.000 2.554 219 L HA 0.224 4.564 4.340 0.001 0.000 0.226 219 L C 0.216 177.100 176.870 0.022 0.000 1.137 219 L CA 0.301 55.163 54.840 0.037 0.000 0.863 219 L CB -0.329 41.745 42.059 0.026 0.000 0.985 219 L HN 0.501 nan 8.230 nan 0.000 0.451 220 L N 0.000 121.236 121.223 0.022 0.000 2.949 220 L HA 0.000 4.340 4.340 0.001 0.000 0.249 220 L CA 0.000 54.846 54.840 0.009 0.000 0.813 220 L CB 0.000 42.062 42.059 0.004 0.000 0.961 220 L HN 0.000 nan 8.230 nan 0.000 0.502