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 3fzu_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDIR YYLNWYQQKP GKAPKLLIYV DATA SEQUENCE ASSLQSGVPS RFSGSGSGTE FTLTVSSLQP EDFATYYcLQ VYSTPRTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.010 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 I N 1.998 122.571 120.570 0.005 0.000 2.304 2 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 2 I C 0.483 176.600 176.117 0.001 0.000 1.018 2 I CA -0.328 60.974 61.300 0.003 0.000 1.260 2 I CB 1.152 39.150 38.000 -0.004 0.000 1.390 2 I HN 0.220 nan 8.210 nan 0.000 0.475 3 Q N 6.900 126.707 119.800 0.012 0.000 2.259 3 Q HA 0.434 4.774 4.340 -0.001 0.000 0.246 3 Q C -1.182 174.835 176.000 0.027 0.000 0.920 3 Q CA -0.597 55.218 55.803 0.021 0.000 0.895 3 Q CB 1.096 29.850 28.738 0.027 0.000 1.220 3 Q HN 0.467 nan 8.270 nan 0.000 0.439 4 M N 3.045 122.667 119.600 0.037 0.000 2.142 4 M HA 0.273 4.753 4.480 -0.001 0.000 0.299 4 M C -1.225 175.117 176.300 0.070 0.000 0.960 4 M CA -0.378 54.949 55.300 0.045 0.000 0.920 4 M CB 1.562 34.178 32.600 0.027 0.000 1.541 4 M HN 0.526 nan 8.290 nan 0.000 0.429 5 T N 2.973 117.576 114.554 0.082 0.000 2.853 5 T HA 0.371 4.720 4.350 -0.001 0.000 0.317 5 T C -0.037 174.736 174.700 0.121 0.000 1.059 5 T CA -0.354 61.801 62.100 0.092 0.000 0.954 5 T CB 0.959 69.874 68.868 0.079 0.000 0.994 5 T HN 0.536 nan 8.240 nan 0.000 0.479 6 Q N 2.174 122.054 119.800 0.134 0.000 2.243 6 Q HA 0.596 4.935 4.340 -0.001 0.000 0.252 6 Q C -0.680 175.409 176.000 0.148 0.000 0.909 6 Q CA -0.379 55.532 55.803 0.180 0.000 0.922 6 Q CB 0.943 29.798 28.738 0.195 0.000 1.215 6 Q HN 0.614 nan 8.270 nan 0.000 0.427 7 S N 3.781 119.577 115.700 0.161 0.000 2.536 7 S HA 0.657 5.126 4.470 -0.001 0.000 0.271 7 S C -2.750 171.910 174.600 0.099 0.000 1.134 7 S CA -1.480 56.787 58.200 0.112 0.000 0.897 7 S CB 1.439 64.695 63.200 0.093 0.000 1.094 7 S HN 0.465 nan 8.310 nan 0.000 0.473 8 P HA 0.278 nan 4.420 nan 0.000 0.276 8 P C 0.536 177.871 177.300 0.058 0.000 1.252 8 P CA -0.494 62.639 63.100 0.056 0.000 0.802 8 P CB 0.568 32.292 31.700 0.040 0.000 1.035 9 S N -0.532 115.197 115.700 0.049 0.000 2.402 9 S HA -0.011 4.458 4.470 -0.001 0.000 0.229 9 S C 0.739 175.356 174.600 0.028 0.000 1.021 9 S CA 0.984 59.208 58.200 0.039 0.000 0.974 9 S CB -0.732 62.490 63.200 0.037 0.000 0.800 9 S HN 0.705 nan 8.310 nan 0.000 0.484 10 S N 0.303 116.023 115.700 0.034 0.000 2.543 10 S HA 0.671 5.140 4.470 -0.001 0.000 0.274 10 S C -1.350 173.277 174.600 0.045 0.000 1.149 10 S CA -0.932 57.289 58.200 0.036 0.000 0.866 10 S CB 1.320 64.542 63.200 0.036 0.000 1.111 10 S HN 0.990 nan 8.310 nan 0.000 0.457 11 L N -0.774 120.481 121.223 0.054 0.000 2.540 11 L HA 0.984 5.324 4.340 -0.001 0.000 0.256 11 L C -0.742 176.181 176.870 0.087 0.000 1.001 11 L CA -0.609 54.266 54.840 0.058 0.000 0.843 11 L CB 1.542 43.622 42.059 0.035 0.000 1.436 11 L HN 0.687 nan 8.230 nan 0.000 0.410 12 S N 0.358 116.111 115.700 0.090 0.000 2.561 12 S HA 0.976 5.445 4.470 -0.001 0.000 0.303 12 S C -0.830 173.818 174.600 0.080 0.000 1.110 12 S CA 0.294 58.566 58.200 0.120 0.000 1.034 12 S CB 1.171 64.461 63.200 0.149 0.000 1.010 12 S HN 1.381 nan 8.310 nan 0.000 0.482 13 A N 3.060 125.921 122.820 0.068 0.000 2.606 13 A HA 0.818 5.137 4.320 -0.001 0.000 0.293 13 A C -0.469 177.122 177.584 0.012 0.000 1.082 13 A CA -0.648 51.407 52.037 0.029 0.000 0.685 13 A CB 1.520 20.522 19.000 0.004 0.000 1.284 13 A HN 0.650 nan 8.150 nan 0.000 0.408 14 S N -0.615 115.080 115.700 -0.008 0.000 2.652 14 S HA 0.495 4.964 4.470 -0.001 0.000 0.270 14 S C 0.108 174.685 174.600 -0.038 0.000 1.243 14 S CA -0.431 57.752 58.200 -0.028 0.000 0.999 14 S CB 1.285 64.471 63.200 -0.023 0.000 0.973 14 S HN 0.711 nan 8.310 nan 0.000 0.544 15 V N 2.092 121.977 119.914 -0.048 0.000 2.521 15 V HA 0.458 4.577 4.120 -0.001 0.000 0.286 15 V C 1.322 177.387 176.094 -0.047 0.000 1.034 15 V CA 1.496 63.768 62.300 -0.048 0.000 1.045 15 V CB 0.072 31.864 31.823 -0.051 0.000 0.974 15 V HN 1.247 nan 8.190 nan 0.000 0.480 16 G N 4.219 112.986 108.800 -0.056 0.000 2.238 16 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 16 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 16 G C -0.018 174.844 174.900 -0.064 0.000 0.996 16 G CA -0.095 44.970 45.100 -0.058 0.000 0.632 16 G HN 0.637 nan 8.290 nan 0.000 0.503 17 D N 0.464 120.827 120.400 -0.062 0.000 2.362 17 D HA 0.447 5.087 4.640 -0.001 0.000 0.242 17 D C 0.856 177.106 176.300 -0.084 0.000 1.132 17 D CA -0.173 53.791 54.000 -0.061 0.000 0.907 17 D CB 0.631 41.402 40.800 -0.047 0.000 1.195 17 D HN 0.417 nan 8.370 nan 0.000 0.429 18 R N 1.262 121.714 120.500 -0.080 0.000 2.298 18 R HA 0.372 4.711 4.340 -0.001 0.000 0.310 18 R C -1.116 175.122 176.300 -0.103 0.000 1.068 18 R CA -0.395 55.645 56.100 -0.101 0.000 0.957 18 R CB 0.381 30.629 30.300 -0.087 0.000 1.003 18 R HN 0.144 nan 8.270 nan 0.000 0.454 19 V N 3.183 123.014 119.914 -0.138 0.000 2.667 19 V HA 0.438 4.557 4.120 -0.001 0.000 0.308 19 V C -0.171 175.826 176.094 -0.162 0.000 1.048 19 V CA -0.562 61.656 62.300 -0.138 0.000 0.928 19 V CB 2.001 33.728 31.823 -0.161 0.000 1.004 19 V HN 0.870 nan 8.190 nan 0.000 0.444 20 T N 5.273 119.746 114.554 -0.136 0.000 3.011 20 T HA 0.650 5.000 4.350 -0.001 0.000 0.303 20 T C -1.076 173.547 174.700 -0.128 0.000 0.997 20 T CA -0.273 61.740 62.100 -0.146 0.000 1.007 20 T CB 0.481 69.288 68.868 -0.102 0.000 1.017 20 T HN 0.406 nan 8.240 nan 0.000 0.443 21 I N 3.865 124.320 120.570 -0.192 0.000 2.460 21 I HA 0.482 4.651 4.170 -0.001 0.000 0.298 21 I C 0.197 176.310 176.117 -0.007 0.000 0.989 21 I CA -0.804 60.433 61.300 -0.105 0.000 1.173 21 I CB 2.385 40.294 38.000 -0.152 0.000 1.338 21 I HN 0.544 nan 8.210 nan 0.000 0.456 22 T N 4.010 118.672 114.554 0.179 0.000 2.824 22 T HA 0.334 4.683 4.350 -0.001 0.000 0.282 22 T C -1.051 173.900 174.700 0.420 0.000 0.993 22 T CA -0.354 61.920 62.100 0.290 0.000 0.967 22 T CB 1.536 70.499 68.868 0.159 0.000 0.960 22 T HN 0.577 nan 8.240 nan 0.000 0.441 23 c N 3.430 122.336 118.600 0.510 0.000 2.456 23 c HA 0.826 5.395 4.570 -0.001 0.000 0.325 23 c C -0.327 173.937 174.090 0.290 0.000 1.217 23 c CA -0.637 55.892 56.329 0.334 0.000 1.687 23 c CB 0.717 43.315 42.510 0.147 0.000 2.270 23 c HN 0.971 nan 8.230 nan 0.000 0.499 24 R N 2.967 123.586 120.500 0.197 0.000 2.574 24 R HA 0.698 5.038 4.340 -0.001 0.000 0.288 24 R C -1.041 175.341 176.300 0.138 0.000 1.004 24 R CA -0.217 55.982 56.100 0.165 0.000 0.895 24 R CB 1.704 32.064 30.300 0.100 0.000 1.191 24 R HN 0.878 nan 8.270 nan 0.000 0.444 25 A N 1.503 124.418 122.820 0.159 0.000 2.325 25 A HA 0.342 4.662 4.320 -0.001 0.000 0.333 25 A C 0.710 178.329 177.584 0.059 0.000 1.155 25 A CA -0.479 51.620 52.037 0.104 0.000 0.814 25 A CB 1.440 20.520 19.000 0.134 0.000 1.206 25 A HN 0.881 nan 8.150 nan 0.000 0.482 26 S N 0.783 116.503 115.700 0.033 0.000 2.527 26 S HA 0.078 4.547 4.470 -0.001 0.000 0.222 26 S C 0.559 175.164 174.600 0.007 0.000 0.985 26 S CA 0.470 58.682 58.200 0.020 0.000 0.921 26 S CB -0.166 63.046 63.200 0.020 0.000 0.772 26 S HN 0.728 nan 8.310 nan 0.000 0.529 27 Q N 0.595 120.390 119.800 -0.008 0.000 2.416 27 Q HA 0.397 4.736 4.340 -0.001 0.000 0.279 27 Q C -1.501 174.464 176.000 -0.057 0.000 1.101 27 Q CA -0.993 54.791 55.803 -0.033 0.000 0.830 27 Q CB 0.994 29.704 28.738 -0.048 0.000 1.402 27 Q HN 0.070 nan 8.270 nan 0.000 0.445 28 D N 2.036 122.395 120.400 -0.068 0.000 2.389 28 D HA 0.012 4.652 4.640 -0.001 0.000 0.263 28 D C 0.185 176.312 176.300 -0.287 0.000 1.255 28 D CA 0.397 54.348 54.000 -0.082 0.000 0.914 28 D CB 0.475 41.254 40.800 -0.035 0.000 1.116 28 D HN 0.556 nan 8.370 nan 0.000 0.502 29 I N 0.785 121.217 120.570 -0.231 0.000 3.927 29 I HA 0.251 4.420 4.170 -0.001 0.000 0.332 29 I C 1.020 177.100 176.117 -0.062 0.000 1.485 29 I CA -0.745 60.225 61.300 -0.549 0.000 1.131 29 I CB 0.204 38.001 38.000 -0.339 0.000 1.092 29 I HN 0.214 nan 8.210 nan 0.000 0.410 30 R N 1.672 122.244 120.500 0.119 0.000 3.869 30 R HA -0.333 4.006 4.340 -0.001 0.000 0.424 30 R C 0.685 177.227 176.300 0.403 0.000 0.241 30 R CA 2.871 59.158 56.100 0.311 0.000 1.351 30 R CB -1.569 28.998 30.300 0.446 0.000 0.979 30 R HN 0.720 nan 8.270 nan 0.000 0.572 31 Y N -1.898 118.442 120.300 0.066 0.000 2.584 31 Y HA 0.457 5.007 4.550 -0.001 0.000 0.254 31 Y C -0.245 175.520 175.900 -0.225 0.000 1.177 31 Y CA -0.869 57.214 58.100 -0.029 0.000 1.216 31 Y CB 0.303 38.715 38.460 -0.080 0.000 1.172 31 Y HN 0.290 nan 8.280 nan 0.000 0.529 32 Y N 3.175 123.341 120.300 -0.225 0.000 2.532 32 Y HA 0.391 4.940 4.550 -0.001 0.000 0.337 32 Y C -0.338 175.394 175.900 -0.280 0.000 1.274 32 Y CA -0.380 57.577 58.100 -0.239 0.000 1.817 32 Y CB -0.045 38.359 38.460 -0.094 0.000 1.769 32 Y HN 0.327 nan 8.280 nan 0.000 0.447 33 L N 1.938 122.996 121.223 -0.275 0.000 2.445 33 L HA 0.627 4.966 4.340 -0.001 0.000 0.262 33 L C -1.594 175.095 176.870 -0.301 0.000 0.974 33 L CA -0.610 53.961 54.840 -0.449 0.000 0.822 33 L CB 1.782 43.245 42.059 -0.992 0.000 1.339 33 L HN 0.203 nan 8.230 nan 0.000 0.409 34 N N 2.421 120.946 118.700 -0.292 0.000 2.328 34 N HA 0.584 5.323 4.740 -0.001 0.000 0.299 34 N C -2.015 173.302 175.510 -0.322 0.000 1.179 34 N CA -0.227 52.715 53.050 -0.181 0.000 0.793 34 N CB 1.634 40.060 38.487 -0.101 0.000 1.366 34 N HN 0.504 nan 8.380 nan 0.000 0.493 35 W N 0.662 121.872 121.300 -0.150 0.000 2.656 35 W HA 0.480 5.139 4.660 -0.001 0.000 0.327 35 W C -0.798 175.565 176.519 -0.260 0.000 1.041 35 W CA -0.524 56.793 57.345 -0.047 0.000 1.229 35 W CB 0.912 30.399 29.460 0.045 0.000 1.397 35 W HN 0.340 nan 8.180 nan 0.000 0.479 36 Y N 1.277 121.831 120.300 0.423 0.000 2.429 36 Y HA 0.354 4.903 4.550 -0.001 0.000 0.342 36 Y C 0.108 176.154 175.900 0.243 0.000 1.004 36 Y CA -1.268 56.996 58.100 0.272 0.000 1.075 36 Y CB 1.998 40.596 38.460 0.229 0.000 1.214 36 Y HN 0.303 nan 8.280 nan 0.000 0.455 37 Q N 2.720 122.639 119.800 0.199 0.000 2.271 37 Q HA 0.318 4.657 4.340 -0.001 0.000 0.258 37 Q C -1.285 174.690 176.000 -0.043 0.000 0.936 37 Q CA -0.843 54.898 55.803 -0.104 0.000 0.909 37 Q CB 1.403 30.049 28.738 -0.153 0.000 1.253 37 Q HN 0.764 nan 8.270 nan 0.000 0.440 38 Q N 3.812 123.528 119.800 -0.139 0.000 2.363 38 Q HA 0.309 4.648 4.340 -0.001 0.000 0.265 38 Q C -1.290 174.644 176.000 -0.110 0.000 1.032 38 Q CA -0.487 55.289 55.803 -0.045 0.000 0.746 38 Q CB 1.112 29.903 28.738 0.087 0.000 1.237 38 Q HN 0.478 nan 8.270 nan 0.000 0.475 39 K N 3.670 124.038 120.400 -0.054 0.000 2.126 39 K HA 0.344 4.663 4.320 -0.001 0.000 0.257 39 K C -2.409 174.206 176.600 0.025 0.000 1.007 39 K CA -1.819 54.462 56.287 -0.009 0.000 0.928 39 K CB 0.533 33.054 32.500 0.035 0.000 1.013 39 K HN 0.424 nan 8.250 nan 0.000 0.473 40 P HA -0.043 nan 4.420 nan 0.000 0.262 40 P C 0.220 177.563 177.300 0.071 0.000 1.199 40 P CA 0.911 64.075 63.100 0.107 0.000 0.763 40 P CB 0.397 32.224 31.700 0.211 0.000 0.790 41 G N 1.788 110.617 108.800 0.048 0.000 2.136 41 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.242 41 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.242 41 G C 0.034 174.944 174.900 0.016 0.000 0.989 41 G CA 0.009 45.127 45.100 0.031 0.000 0.682 41 G HN 0.545 nan 8.290 nan 0.000 0.522 42 K N -0.618 119.788 120.400 0.011 0.000 2.480 42 K HA 0.783 5.102 4.320 -0.001 0.000 0.258 42 K C 0.279 176.872 176.600 -0.011 0.000 0.990 42 K CA -0.311 55.978 56.287 0.003 0.000 0.857 42 K CB 1.942 34.449 32.500 0.013 0.000 1.384 42 K HN 0.566 nan 8.250 nan 0.000 0.446 43 A N 1.873 124.683 122.820 -0.017 0.000 2.351 43 A HA 0.459 4.778 4.320 -0.001 0.000 0.257 43 A C -2.360 175.212 177.584 -0.021 0.000 1.087 43 A CA -1.191 50.824 52.037 -0.036 0.000 0.798 43 A CB -0.350 18.627 19.000 -0.038 0.000 1.033 43 A HN 0.374 nan 8.150 nan 0.000 0.488 44 P HA 0.209 nan 4.420 nan 0.000 0.266 44 P C -0.657 176.702 177.300 0.099 0.000 1.193 44 P CA 0.321 63.430 63.100 0.014 0.000 0.770 44 P CB 0.365 31.991 31.700 -0.124 0.000 0.836 45 K N 2.628 123.144 120.400 0.192 0.000 2.443 45 K HA 0.438 4.757 4.320 -0.001 0.000 0.252 45 K C -1.444 175.292 176.600 0.226 0.000 0.933 45 K CA -0.904 55.485 56.287 0.170 0.000 0.792 45 K CB 0.708 33.246 32.500 0.064 0.000 1.185 45 K HN 0.175 nan 8.250 nan 0.000 0.425 46 L N 5.654 126.980 121.223 0.172 0.000 2.534 46 L HA 0.104 4.444 4.340 -0.001 0.000 0.271 46 L C -0.120 176.696 176.870 -0.090 0.000 1.178 46 L CA 0.372 55.169 54.840 -0.073 0.000 0.907 46 L CB 0.184 42.206 42.059 -0.060 0.000 1.164 46 L HN 0.840 nan 8.230 nan 0.000 0.482 47 L N 6.117 127.260 121.223 -0.133 0.000 2.200 47 L HA 0.303 4.643 4.340 -0.001 0.000 0.200 47 L C 0.314 177.191 176.870 0.012 0.000 1.072 47 L CA 0.950 55.731 54.840 -0.099 0.000 0.787 47 L CB -0.143 41.846 42.059 -0.116 0.000 0.957 47 L HN 0.443 nan 8.230 nan 0.000 0.459 48 I N -0.984 119.627 120.570 0.068 0.000 2.656 48 I HA 0.267 4.436 4.170 -0.001 0.000 0.292 48 I C -0.963 175.261 176.117 0.178 0.000 1.144 48 I CA -0.828 60.558 61.300 0.143 0.000 1.038 48 I CB 1.712 39.835 38.000 0.206 0.000 1.244 48 I HN 0.095 nan 8.210 nan 0.000 0.420 49 Y N 2.792 123.102 120.300 0.016 0.000 2.605 49 Y HA 0.599 5.148 4.550 -0.001 0.000 0.343 49 Y C 0.839 176.747 175.900 0.014 0.000 1.036 49 Y CA -1.593 56.496 58.100 -0.017 0.000 1.065 49 Y CB 0.796 39.234 38.460 -0.035 0.000 1.288 49 Y HN 0.405 nan 8.280 nan 0.000 0.481 50 V N -1.170 118.770 119.914 0.043 0.000 4.482 50 V HA -0.177 3.943 4.120 -0.001 0.000 0.232 50 V C 0.797 176.913 176.094 0.036 0.000 0.583 50 V CA 1.859 64.126 62.300 -0.055 0.000 0.816 50 V CB -2.752 29.049 31.823 -0.036 0.000 0.795 50 V HN 2.870 nan 8.190 nan 0.000 1.066 51 A N -1.932 120.920 122.820 0.054 0.000 3.708 51 A HA 0.027 4.346 4.320 -0.001 0.000 0.244 51 A C 1.640 179.342 177.584 0.197 0.000 0.973 51 A CA 1.868 54.013 52.037 0.179 0.000 1.599 51 A CB -2.151 17.005 19.000 0.260 0.000 0.936 51 A HN 2.683 nan 8.150 nan 0.000 0.804 52 S N -2.491 113.253 115.700 0.073 0.000 2.474 52 S HA 0.431 4.900 4.470 -0.001 0.000 0.223 52 S C -0.002 174.565 174.600 -0.054 0.000 0.880 52 S CA 1.189 59.410 58.200 0.035 0.000 1.579 52 S CB -0.873 62.351 63.200 0.040 0.000 1.264 52 S HN 1.899 nan 8.310 nan 0.000 0.616 53 S N 1.866 117.460 115.700 -0.177 0.000 2.499 53 S HA 0.705 5.174 4.470 -0.001 0.000 0.279 53 S C -0.562 173.882 174.600 -0.261 0.000 1.219 53 S CA -0.481 57.532 58.200 -0.310 0.000 1.062 53 S CB 0.725 63.552 63.200 -0.621 0.000 0.978 53 S HN 0.464 nan 8.310 nan 0.000 0.489 54 L N 5.473 126.640 121.223 -0.093 0.000 2.290 54 L HA 0.383 4.722 4.340 -0.001 0.000 0.284 54 L C 0.423 177.357 176.870 0.107 0.000 1.078 54 L CA 0.270 55.125 54.840 0.026 0.000 0.815 54 L CB 1.152 43.236 42.059 0.042 0.000 1.162 54 L HN 0.685 nan 8.230 nan 0.000 0.435 55 Q N 2.213 122.118 119.800 0.175 0.000 2.337 55 Q HA 0.035 4.374 4.340 -0.001 0.000 0.270 55 Q C -0.076 175.992 176.000 0.113 0.000 1.002 55 Q CA 0.067 55.990 55.803 0.200 0.000 0.888 55 Q CB 0.983 29.802 28.738 0.135 0.000 1.222 55 Q HN 0.712 nan 8.270 nan 0.000 0.400 56 S N 1.305 117.070 115.700 0.108 0.000 2.629 56 S HA 0.193 4.662 4.470 -0.001 0.000 0.302 56 S C 0.896 175.530 174.600 0.056 0.000 1.244 56 S CA 1.119 59.362 58.200 0.073 0.000 1.098 56 S CB -0.396 62.843 63.200 0.065 0.000 0.858 56 S HN 0.893 nan 8.310 nan 0.000 0.502 57 G N 3.123 111.955 108.800 0.054 0.000 2.253 57 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.209 57 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.209 57 G C -0.006 174.927 174.900 0.054 0.000 0.997 57 G CA -0.147 44.982 45.100 0.048 0.000 0.640 57 G HN 0.857 nan 8.290 nan 0.000 0.496 58 V N 3.011 122.959 119.914 0.056 0.000 2.488 58 V HA 0.418 4.537 4.120 -0.001 0.000 0.277 58 V C -1.261 174.925 176.094 0.152 0.000 1.046 58 V CA -1.231 61.106 62.300 0.061 0.000 0.986 58 V CB 0.994 32.816 31.823 -0.001 0.000 0.989 58 V HN 0.154 nan 8.190 nan 0.000 0.475 59 P HA -0.034 nan 4.420 nan 0.000 0.264 59 P C 0.891 178.335 177.300 0.240 0.000 1.173 59 P CA 0.522 63.767 63.100 0.242 0.000 0.761 59 P CB 0.434 32.325 31.700 0.319 0.000 0.794 60 S N 1.827 117.596 115.700 0.115 0.000 2.507 60 S HA -0.127 4.342 4.470 -0.001 0.000 0.235 60 S C 1.788 176.393 174.600 0.008 0.000 0.988 60 S CA 0.517 58.759 58.200 0.070 0.000 0.944 60 S CB -0.502 62.717 63.200 0.031 0.000 0.762 60 S HN 0.411 nan 8.310 nan 0.000 0.526 61 R N -0.102 120.357 120.500 -0.067 0.000 2.174 61 R HA -0.137 4.202 4.340 -0.001 0.000 0.253 61 R C -0.549 175.526 176.300 -0.374 0.000 1.165 61 R CA 1.213 57.145 56.100 -0.280 0.000 0.984 61 R CB -0.137 29.880 30.300 -0.473 0.000 0.873 61 R HN 0.278 nan 8.270 nan 0.000 0.456 62 F N -0.032 119.890 119.950 -0.047 0.000 2.415 62 F HA 0.287 4.814 4.527 -0.001 0.000 0.348 62 F C 0.273 176.028 175.800 -0.075 0.000 1.119 62 F CA -0.539 57.416 58.000 -0.075 0.000 1.069 62 F CB 1.798 40.771 39.000 -0.044 0.000 1.124 62 F HN -0.056 nan 8.300 nan 0.000 0.472 63 S N 1.276 116.996 115.700 0.034 0.000 2.661 63 S HA 0.972 5.442 4.470 -0.001 0.000 0.285 63 S C -0.666 173.902 174.600 -0.052 0.000 1.138 63 S CA -0.925 57.272 58.200 -0.004 0.000 0.855 63 S CB 1.929 65.113 63.200 -0.028 0.000 1.136 63 S HN 0.929 nan 8.310 nan 0.000 0.484 64 G N -0.381 108.412 108.800 -0.011 0.000 2.701 64 G HA2 0.660 4.619 3.960 -0.001 0.000 0.300 64 G HA3 0.660 4.619 3.960 -0.001 0.000 0.300 64 G C -1.222 173.732 174.900 0.090 0.000 1.410 64 G CA -0.528 44.594 45.100 0.037 0.000 1.014 64 G HN 1.016 nan 8.290 nan 0.000 0.509 65 S N 0.197 115.995 115.700 0.163 0.000 2.579 65 S HA 0.916 5.385 4.470 -0.001 0.000 0.272 65 S C 0.197 174.922 174.600 0.208 0.000 1.141 65 S CA 1.033 59.314 58.200 0.135 0.000 0.843 65 S CB 1.349 64.580 63.200 0.052 0.000 1.122 65 S HN 2.708 nan 8.310 nan 0.000 0.468 66 G N 1.394 110.260 108.800 0.109 0.000 2.610 66 G HA2 0.361 4.320 3.960 -0.001 0.000 0.304 66 G HA3 0.361 4.320 3.960 -0.001 0.000 0.304 66 G C -0.347 174.573 174.900 0.033 0.000 1.309 66 G CA 0.287 45.384 45.100 -0.006 0.000 0.906 66 G HN 2.377 nan 8.290 nan 0.000 0.521 67 S N -2.319 113.212 115.700 -0.282 0.000 2.656 67 S HA 0.854 5.324 4.470 -0.001 0.000 0.265 67 S C 1.283 175.722 174.600 -0.268 0.000 1.110 67 S CA 0.659 58.836 58.200 -0.039 0.000 0.821 67 S CB 1.036 64.269 63.200 0.056 0.000 1.099 67 S HN 3.265 nan 8.310 nan 0.000 0.471 68 G N 1.354 110.186 108.800 0.053 0.000 2.950 68 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.299 68 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.299 68 G C 0.913 175.831 174.900 0.030 0.000 1.310 68 G CA 1.614 46.722 45.100 0.013 0.000 0.994 68 G HN 2.348 nan 8.290 nan 0.000 0.575 69 T N -1.992 112.467 114.554 -0.157 0.000 3.003 69 T HA 0.518 4.868 4.350 -0.001 0.000 0.261 69 T C 0.376 174.933 174.700 -0.239 0.000 1.003 69 T CA 1.086 63.147 62.100 -0.065 0.000 0.917 69 T CB 0.876 69.730 68.868 -0.024 0.000 1.084 69 T HN 0.517 nan 8.240 nan 0.000 0.522 70 E N 1.061 120.864 120.200 -0.661 0.000 2.216 70 E HA 0.527 4.877 4.350 -0.001 0.000 0.260 70 E C -1.700 174.373 176.600 -0.879 0.000 0.880 70 E CA -0.519 55.581 56.400 -0.499 0.000 0.765 70 E CB 1.644 31.201 29.700 -0.240 0.000 1.174 70 E HN 0.353 nan 8.360 nan 0.000 0.417 71 F N 0.341 120.383 119.950 0.153 0.000 2.551 71 F HA 0.411 4.938 4.527 -0.001 0.000 0.316 71 F C 0.567 176.590 175.800 0.372 0.000 1.089 71 F CA -0.892 57.264 58.000 0.260 0.000 0.915 71 F CB 2.172 41.348 39.000 0.292 0.000 1.186 71 F HN 0.058 nan 8.300 nan 0.000 0.456 72 T N 3.257 118.065 114.554 0.423 0.000 2.848 72 T HA 0.620 4.970 4.350 -0.001 0.000 0.285 72 T C -1.700 172.937 174.700 -0.105 0.000 0.995 72 T CA -0.538 61.672 62.100 0.183 0.000 0.970 72 T CB 0.881 69.783 68.868 0.057 0.000 0.976 72 T HN 0.562 nan 8.240 nan 0.000 0.441 73 L N 4.932 125.775 121.223 -0.633 0.000 2.295 73 L HA 0.755 5.094 4.340 -0.001 0.000 0.285 73 L C -0.303 176.276 176.870 -0.484 0.000 1.035 73 L CA 0.287 54.569 54.840 -0.930 0.000 0.806 73 L CB 1.582 42.594 42.059 -1.745 0.000 1.214 73 L HN 0.702 nan 8.230 nan 0.000 0.426 74 T N 4.401 118.766 114.554 -0.315 0.000 2.841 74 T HA 0.564 4.913 4.350 -0.001 0.000 0.283 74 T C -0.913 173.633 174.700 -0.256 0.000 1.000 74 T CA -0.400 61.555 62.100 -0.242 0.000 0.977 74 T CB 1.626 70.391 68.868 -0.170 0.000 0.979 74 T HN 0.342 nan 8.240 nan 0.000 0.446 75 V N 3.097 122.826 119.914 -0.308 0.000 2.328 75 V HA 0.243 4.362 4.120 -0.001 0.000 0.278 75 V C 1.530 177.436 176.094 -0.312 0.000 1.021 75 V CA -0.304 61.738 62.300 -0.430 0.000 0.838 75 V CB 1.185 32.689 31.823 -0.532 0.000 0.999 75 V HN 1.061 nan 8.190 nan 0.000 0.447 76 S N 3.518 119.043 115.700 -0.292 0.000 2.380 76 S HA -0.145 4.324 4.470 -0.001 0.000 0.229 76 S C 1.074 175.568 174.600 -0.176 0.000 1.043 76 S CA 2.081 60.161 58.200 -0.200 0.000 1.038 76 S CB 0.012 63.100 63.200 -0.187 0.000 0.872 76 S HN 0.939 nan 8.310 nan 0.000 0.456 77 S N 0.023 115.594 115.700 -0.215 0.000 2.387 77 S HA 0.403 4.873 4.470 -0.001 0.000 0.211 77 S C -1.104 173.398 174.600 -0.164 0.000 1.055 77 S CA -0.818 57.288 58.200 -0.155 0.000 1.133 77 S CB 0.416 63.543 63.200 -0.121 0.000 1.235 77 S HN 0.359 nan 8.310 nan 0.000 0.425 78 L N 4.443 125.584 121.223 -0.137 0.000 2.416 78 L HA 0.551 4.890 4.340 -0.001 0.000 0.272 78 L C -0.134 176.694 176.870 -0.070 0.000 1.161 78 L CA 0.784 55.551 54.840 -0.121 0.000 0.845 78 L CB 0.790 42.798 42.059 -0.085 0.000 1.119 78 L HN 0.622 nan 8.230 nan 0.000 0.464 79 Q N 5.213 124.991 119.800 -0.036 0.000 2.297 79 Q HA 0.400 4.739 4.340 -0.001 0.000 0.268 79 Q C -1.971 174.048 176.000 0.031 0.000 1.045 79 Q CA -1.988 53.812 55.803 -0.004 0.000 0.861 79 Q CB 1.177 29.922 28.738 0.012 0.000 1.344 79 Q HN 0.392 nan 8.270 nan 0.000 0.452 80 P HA -0.195 nan 4.420 nan 0.000 0.215 80 P C 0.900 178.233 177.300 0.055 0.000 1.153 80 P CA 1.410 64.514 63.100 0.006 0.000 0.853 80 P CB 0.290 31.972 31.700 -0.029 0.000 0.788 81 E N -0.556 119.687 120.200 0.070 0.000 2.515 81 E HA -0.153 4.196 4.350 -0.001 0.000 0.201 81 E C 0.244 176.959 176.600 0.192 0.000 1.071 81 E CA 0.920 57.386 56.400 0.111 0.000 0.880 81 E CB -0.927 28.829 29.700 0.094 0.000 0.828 81 E HN 0.282 nan 8.360 nan 0.000 0.540 82 D N 0.644 121.176 120.400 0.220 0.000 2.319 82 D HA 0.025 4.664 4.640 -0.001 0.000 0.230 82 D C -0.224 176.294 176.300 0.364 0.000 1.094 82 D CA -0.122 54.075 54.000 0.329 0.000 0.856 82 D CB -0.572 40.405 40.800 0.295 0.000 0.915 82 D HN 0.163 nan 8.370 nan 0.000 0.517 83 F N 1.860 121.888 119.950 0.130 0.000 2.543 83 F HA 0.324 4.850 4.527 -0.001 0.000 0.375 83 F C 0.221 176.059 175.800 0.064 0.000 1.075 83 F CA -0.250 57.811 58.000 0.102 0.000 1.225 83 F CB 0.341 39.362 39.000 0.035 0.000 1.099 83 F HN -0.026 nan 8.300 nan 0.000 0.561 84 A N 3.632 126.208 122.820 -0.408 0.000 2.490 84 A HA 0.565 4.884 4.320 -0.001 0.000 0.292 84 A C -1.092 176.183 177.584 -0.516 0.000 1.047 84 A CA -0.842 50.920 52.037 -0.458 0.000 0.632 84 A CB 0.786 19.434 19.000 -0.587 0.000 1.323 84 A HN 0.537 nan 8.150 nan 0.000 0.448 85 T N 1.125 115.396 114.554 -0.473 0.000 2.794 85 T HA 0.632 4.982 4.350 -0.001 0.000 0.280 85 T C -1.259 173.116 174.700 -0.541 0.000 0.987 85 T CA 0.248 62.096 62.100 -0.420 0.000 0.993 85 T CB 0.324 68.953 68.868 -0.399 0.000 0.939 85 T HN 0.355 nan 8.240 nan 0.000 0.449 86 Y N 1.632 121.815 120.300 -0.196 0.000 2.387 86 Y HA 0.575 5.124 4.550 -0.001 0.000 0.330 86 Y C -0.451 175.425 175.900 -0.041 0.000 1.133 86 Y CA -0.814 57.295 58.100 0.015 0.000 1.152 86 Y CB 1.247 39.769 38.460 0.103 0.000 1.215 86 Y HN 0.597 nan 8.280 nan 0.000 0.466 87 Y N 1.238 121.802 120.300 0.439 0.000 2.396 87 Y HA 0.436 4.985 4.550 -0.001 0.000 0.332 87 Y C -0.266 175.852 175.900 0.363 0.000 1.034 87 Y CA -1.334 56.976 58.100 0.350 0.000 1.057 87 Y CB 1.379 39.981 38.460 0.238 0.000 1.220 87 Y HN 0.793 nan 8.280 nan 0.000 0.440 88 c N 2.290 121.028 118.600 0.230 0.000 2.362 88 c HA 0.893 5.463 4.570 -0.001 0.000 0.363 88 c C -0.650 173.442 174.090 0.004 0.000 1.220 88 c CA -0.948 55.221 56.329 -0.267 0.000 2.379 88 c CB 0.905 42.844 42.510 -0.951 0.000 2.351 88 c HN 0.796 nan 8.230 nan 0.000 0.582 89 L N 1.725 122.851 121.223 -0.162 0.000 2.516 89 L HA 0.369 4.708 4.340 -0.001 0.000 0.267 89 L C -0.416 176.277 176.870 -0.296 0.000 0.957 89 L CA -0.100 54.587 54.840 -0.254 0.000 0.860 89 L CB 1.581 43.501 42.059 -0.232 0.000 1.265 89 L HN 0.962 nan 8.230 nan 0.000 0.403 90 Q N 3.902 123.520 119.800 -0.304 0.000 2.313 90 Q HA 0.334 4.673 4.340 -0.001 0.000 0.266 90 Q C -0.663 175.234 176.000 -0.172 0.000 0.989 90 Q CA 0.052 55.717 55.803 -0.230 0.000 0.890 90 Q CB 1.297 29.928 28.738 -0.179 0.000 1.200 90 Q HN 0.678 nan 8.270 nan 0.000 0.396 91 V N 2.957 122.825 119.914 -0.077 0.000 2.804 91 V HA 0.192 4.312 4.120 -0.001 0.000 0.360 91 V C 0.203 176.280 176.094 -0.027 0.000 1.282 91 V CA -0.487 61.784 62.300 -0.048 0.000 1.274 91 V CB -0.722 31.096 31.823 -0.009 0.000 1.415 91 V HN 0.803 nan 8.190 nan 0.000 0.610 92 Y N 1.565 121.760 120.300 -0.176 0.000 2.535 92 Y HA 0.548 5.097 4.550 -0.001 0.000 0.264 92 Y C 0.949 176.722 175.900 -0.211 0.000 1.087 92 Y CA 0.600 58.554 58.100 -0.244 0.000 1.285 92 Y CB 0.967 39.340 38.460 -0.144 0.000 1.200 92 Y HN 0.625 nan 8.280 nan 0.000 0.514 93 S N -0.956 114.700 115.700 -0.074 0.000 2.595 93 S HA 0.460 4.929 4.470 -0.001 0.000 0.270 93 S C -0.671 173.884 174.600 -0.075 0.000 1.145 93 S CA -0.450 57.681 58.200 -0.116 0.000 0.825 93 S CB 1.127 64.295 63.200 -0.053 0.000 1.107 93 S HN 0.264 nan 8.310 nan 0.000 0.461 94 T N -0.075 114.431 114.554 -0.080 0.000 2.934 94 T HA 0.822 5.171 4.350 -0.001 0.000 0.283 94 T C -2.575 172.099 174.700 -0.043 0.000 1.005 94 T CA -1.481 60.580 62.100 -0.066 0.000 1.041 94 T CB 0.115 68.942 68.868 -0.068 0.000 1.042 94 T HN 0.678 nan 8.240 nan 0.000 0.505 95 P HA 0.221 nan 4.420 nan 0.000 0.271 95 P C -0.475 176.784 177.300 -0.068 0.000 1.233 95 P CA -0.647 62.426 63.100 -0.044 0.000 0.789 95 P CB 0.494 32.180 31.700 -0.025 0.000 0.951 96 R N 0.572 121.014 120.500 -0.095 0.000 2.390 96 R HA 0.427 4.766 4.340 -0.001 0.000 0.291 96 R C 0.038 176.225 176.300 -0.188 0.000 1.070 96 R CA -0.154 55.833 56.100 -0.189 0.000 1.014 96 R CB 0.203 30.343 30.300 -0.266 0.000 1.007 96 R HN 0.587 nan 8.270 nan 0.000 0.466 97 T N -0.070 114.336 114.554 -0.246 0.000 2.841 97 T HA 0.561 4.910 4.350 -0.001 0.000 0.285 97 T C -0.276 174.280 174.700 -0.241 0.000 0.991 97 T CA -0.677 61.338 62.100 -0.142 0.000 0.966 97 T CB 0.814 69.650 68.868 -0.052 0.000 0.962 97 T HN 0.275 nan 8.240 nan 0.000 0.438 98 F N 0.978 120.901 119.950 -0.044 0.000 2.450 98 F HA 0.695 5.221 4.527 -0.001 0.000 0.328 98 F C 1.397 177.214 175.800 0.028 0.000 1.068 98 F CA -0.514 57.468 58.000 -0.030 0.000 1.007 98 F CB 1.296 40.251 39.000 -0.076 0.000 1.251 98 F HN 0.926 nan 8.300 nan 0.000 0.492 99 G N -0.066 108.911 108.800 0.295 0.000 2.562 99 G HA2 0.186 4.145 3.960 -0.001 0.000 0.275 99 G HA3 0.186 4.145 3.960 -0.001 0.000 0.275 99 G C 0.037 175.126 174.900 0.316 0.000 1.196 99 G CA -0.480 44.761 45.100 0.236 0.000 0.908 99 G HN 0.696 nan 8.290 nan 0.000 0.524 100 Q N -0.250 119.683 119.800 0.220 0.000 2.482 100 Q HA 0.236 4.575 4.340 -0.001 0.000 0.209 100 Q C 1.083 177.186 176.000 0.173 0.000 0.961 100 Q CA 0.589 56.516 55.803 0.206 0.000 0.945 100 Q CB 0.184 28.998 28.738 0.127 0.000 1.012 100 Q HN 0.976 nan 8.270 nan 0.000 0.515 101 G N 0.517 109.372 108.800 0.092 0.000 2.675 101 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.686 101 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.686 101 G C -0.676 174.153 174.900 -0.118 0.000 1.215 101 G CA -0.840 44.070 45.100 -0.317 0.000 0.777 101 G HN 0.030 nan 8.290 nan 0.000 0.638 102 T N 2.362 116.841 114.554 -0.124 0.000 2.890 102 T HA 0.510 4.860 4.350 -0.001 0.000 0.295 102 T C 0.109 174.796 174.700 -0.021 0.000 0.993 102 T CA -0.729 61.372 62.100 0.000 0.000 0.979 102 T CB 1.443 70.370 68.868 0.098 0.000 0.967 102 T HN 0.628 nan 8.240 nan 0.000 0.441 103 K N 2.289 122.664 120.400 -0.041 0.000 2.276 103 K HA 0.575 4.894 4.320 -0.001 0.000 0.283 103 K C -0.712 175.887 176.600 -0.002 0.000 1.044 103 K CA -0.576 55.667 56.287 -0.072 0.000 0.944 103 K CB 1.170 33.626 32.500 -0.073 0.000 1.012 103 K HN 0.287 nan 8.250 nan 0.000 0.472 104 V N 3.222 123.130 119.914 -0.010 0.000 2.444 104 V HA 0.233 4.352 4.120 -0.001 0.000 0.294 104 V C -0.315 175.845 176.094 0.111 0.000 1.022 104 V CA -0.763 61.585 62.300 0.081 0.000 0.850 104 V CB 1.475 33.408 31.823 0.183 0.000 0.992 104 V HN 0.770 nan 8.190 nan 0.000 0.426 105 E N 4.254 124.587 120.200 0.222 0.000 2.212 105 E HA 0.513 4.862 4.350 -0.001 0.000 0.268 105 E C -1.342 175.419 176.600 0.270 0.000 0.902 105 E CA -0.885 55.763 56.400 0.413 0.000 0.779 105 E CB 1.796 31.758 29.700 0.437 0.000 1.172 105 E HN 0.446 nan 8.360 nan 0.000 0.409 106 I N 3.641 124.344 120.570 0.221 0.000 2.395 106 I HA 0.201 4.371 4.170 -0.001 0.000 0.289 106 I C 0.423 176.493 176.117 -0.079 0.000 1.023 106 I CA -0.166 61.162 61.300 0.046 0.000 1.350 106 I CB 0.690 38.674 38.000 -0.027 0.000 1.409 106 I HN 0.470 nan 8.210 nan 0.000 0.507 107 K N 7.520 127.868 120.400 -0.086 0.000 2.159 107 K HA 0.706 5.025 4.320 -0.001 0.000 0.266 107 K C -0.518 175.913 176.600 -0.282 0.000 0.975 107 K CA -0.599 55.580 56.287 -0.180 0.000 0.865 107 K CB 1.597 34.138 32.500 0.069 0.000 1.087 107 K HN 0.819 nan 8.250 nan 0.000 0.446 108 R N 0.079 120.280 120.500 -0.498 0.000 2.831 108 R HA 0.344 4.683 4.340 -0.001 0.000 0.266 108 R C -0.829 175.425 176.300 -0.077 0.000 1.051 108 R CA -0.976 54.950 56.100 -0.290 0.000 0.943 108 R CB 0.415 30.497 30.300 -0.364 0.000 1.228 108 R HN 0.616 nan 8.270 nan 0.000 0.467 109 T N -0.906 113.647 114.554 -0.001 0.000 2.855 109 T HA 0.162 4.512 4.350 -0.001 0.000 0.322 109 T C 0.689 175.508 174.700 0.198 0.000 1.088 109 T CA -0.726 61.427 62.100 0.088 0.000 1.104 109 T CB 0.617 69.517 68.868 0.053 0.000 0.996 109 T HN 0.309 nan 8.240 nan 0.000 0.549 110 V N 1.812 121.857 119.914 0.218 0.000 2.673 110 V HA 0.453 4.572 4.120 -0.001 0.000 0.303 110 V C 0.734 176.969 176.094 0.236 0.000 1.046 110 V CA 0.146 62.607 62.300 0.269 0.000 1.126 110 V CB 0.120 32.048 31.823 0.176 0.000 0.934 110 V HN 1.250 nan 8.190 nan 0.000 0.487 111 A N 4.651 127.648 122.820 0.294 0.000 2.385 111 A HA 0.808 5.127 4.320 -0.001 0.000 0.290 111 A C -0.014 177.681 177.584 0.186 0.000 1.094 111 A CA -0.212 51.946 52.037 0.202 0.000 0.729 111 A CB 1.124 20.230 19.000 0.176 0.000 1.194 111 A HN 1.286 nan 8.150 nan 0.000 0.442 112 A N 4.579 127.460 122.820 0.103 0.000 2.425 112 A HA 0.665 4.984 4.320 -0.001 0.000 0.249 112 A C -2.043 175.486 177.584 -0.092 0.000 1.084 112 A CA -1.043 50.985 52.037 -0.015 0.000 0.781 112 A CB -0.382 18.626 19.000 0.013 0.000 1.019 112 A HN 0.610 nan 8.150 nan 0.000 0.490 113 P HA 0.190 nan 4.420 nan 0.000 0.272 113 P C -0.537 176.674 177.300 -0.148 0.000 1.240 113 P CA -0.194 62.806 63.100 -0.167 0.000 0.791 113 P CB 0.615 32.029 31.700 -0.477 0.000 0.978 114 S N -0.098 115.530 115.700 -0.120 0.000 2.462 114 S HA 0.358 4.827 4.470 -0.001 0.000 0.294 114 S C -0.035 174.281 174.600 -0.473 0.000 1.144 114 S CA -0.712 57.291 58.200 -0.328 0.000 1.088 114 S CB 0.832 63.790 63.200 -0.404 0.000 1.009 114 S HN 0.180 nan 8.310 nan 0.000 0.484 115 V N 4.443 124.055 119.914 -0.504 0.000 2.383 115 V HA 0.463 4.582 4.120 -0.001 0.000 0.275 115 V C -0.700 175.093 176.094 -0.502 0.000 1.036 115 V CA -0.398 61.676 62.300 -0.376 0.000 0.889 115 V CB -0.189 31.486 31.823 -0.246 0.000 0.985 115 V HN 0.734 nan 8.190 nan 0.000 0.459 116 F N 4.523 124.438 119.950 -0.057 0.000 2.541 116 F HA 0.723 5.250 4.527 -0.001 0.000 0.331 116 F C 0.064 175.777 175.800 -0.145 0.000 1.057 116 F CA -0.907 57.008 58.000 -0.143 0.000 0.975 116 F CB 1.715 40.618 39.000 -0.161 0.000 1.246 116 F HN 0.262 nan 8.300 nan 0.000 0.484 117 I N 1.071 121.568 120.570 -0.121 0.000 2.752 117 I HA 0.434 4.603 4.170 -0.001 0.000 0.295 117 I C -1.924 174.008 176.117 -0.308 0.000 1.219 117 I CA -0.660 60.636 61.300 -0.007 0.000 1.030 117 I CB 2.177 40.266 38.000 0.148 0.000 1.259 117 I HN 0.487 nan 8.210 nan 0.000 0.423 118 F N 7.527 127.547 119.950 0.116 0.000 2.659 118 F HA 0.442 4.968 4.527 -0.001 0.000 0.342 118 F C -2.253 173.471 175.800 -0.127 0.000 1.168 118 F CA -1.682 56.306 58.000 -0.019 0.000 1.003 118 F CB 1.734 40.741 39.000 0.012 0.000 1.267 118 F HN 0.202 nan 8.300 nan 0.000 0.463 119 P HA 0.250 nan 4.420 nan 0.000 0.274 119 P C -2.542 174.660 177.300 -0.163 0.000 1.237 119 P CA -1.481 61.363 63.100 -0.427 0.000 0.793 119 P CB -0.028 31.093 31.700 -0.964 0.000 0.977 120 P HA -0.018 nan 4.420 nan 0.000 0.269 120 P C 0.073 177.313 177.300 -0.099 0.000 1.205 120 P CA 0.292 63.292 63.100 -0.167 0.000 0.780 120 P CB 0.046 31.564 31.700 -0.303 0.000 0.858 121 S N -0.239 115.414 115.700 -0.079 0.000 2.651 121 S HA 0.263 4.733 4.470 -0.001 0.000 0.291 121 S C 0.741 175.324 174.600 -0.029 0.000 1.141 121 S CA -0.609 57.563 58.200 -0.046 0.000 1.027 121 S CB 1.045 64.217 63.200 -0.047 0.000 1.043 121 S HN 0.322 nan 8.310 nan 0.000 0.530 122 D N 1.310 121.704 120.400 -0.009 0.000 2.144 122 D HA -0.115 4.524 4.640 -0.001 0.000 0.199 122 D C 1.725 178.023 176.300 -0.004 0.000 0.984 122 D CA 1.518 55.521 54.000 0.005 0.000 0.834 122 D CB -0.134 40.673 40.800 0.011 0.000 0.955 122 D HN 0.822 nan 8.370 nan 0.000 0.465 123 E N 0.765 120.957 120.200 -0.014 0.000 2.153 123 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 123 E C 2.101 178.688 176.600 -0.022 0.000 0.988 123 E CA 0.720 57.110 56.400 -0.016 0.000 0.811 123 E CB -0.234 29.453 29.700 -0.021 0.000 0.746 123 E HN 0.371 nan 8.360 nan 0.000 0.466 124 Q N 1.151 120.931 119.800 -0.033 0.000 2.137 124 Q HA -0.085 4.254 4.340 -0.001 0.000 0.198 124 Q C 2.180 178.158 176.000 -0.037 0.000 0.960 124 Q CA 0.637 56.413 55.803 -0.045 0.000 0.847 124 Q CB 0.061 28.758 28.738 -0.070 0.000 0.915 124 Q HN 0.275 nan 8.270 nan 0.000 0.448 125 L N 0.581 121.789 121.223 -0.025 0.000 2.072 125 L HA -0.098 4.241 4.340 -0.001 0.000 0.205 125 L C 2.435 179.312 176.870 0.012 0.000 1.079 125 L CA 1.063 55.905 54.840 0.002 0.000 0.752 125 L CB -0.310 41.772 42.059 0.038 0.000 0.906 125 L HN 0.153 nan 8.230 nan 0.000 0.436 126 K N -0.369 120.035 120.400 0.008 0.000 2.444 126 K HA -0.212 4.107 4.320 -0.001 0.000 0.200 126 K C 1.883 178.486 176.600 0.004 0.000 1.045 126 K CA 1.542 57.834 56.287 0.008 0.000 0.934 126 K CB -0.090 32.412 32.500 0.003 0.000 0.756 126 K HN 0.327 nan 8.250 nan 0.000 0.477 127 S N -2.022 113.677 115.700 -0.002 0.000 2.603 127 S HA 0.164 4.633 4.470 -0.001 0.000 0.232 127 S C 0.889 175.486 174.600 -0.004 0.000 1.016 127 S CA 0.480 58.677 58.200 -0.005 0.000 0.976 127 S CB 1.023 64.215 63.200 -0.014 0.000 0.921 127 S HN 0.379 nan 8.310 nan 0.000 0.516 128 G N 0.224 109.025 108.800 0.001 0.000 2.131 128 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.223 128 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.223 128 G C 0.054 174.952 174.900 -0.003 0.000 0.990 128 G CA 0.187 45.292 45.100 0.008 0.000 0.671 128 G HN 0.699 nan 8.290 nan 0.000 0.521 129 T N -0.040 114.498 114.554 -0.027 0.000 2.900 129 T HA 0.790 5.139 4.350 -0.001 0.000 0.295 129 T C -0.254 174.384 174.700 -0.103 0.000 1.044 129 T CA 0.532 62.600 62.100 -0.053 0.000 0.995 129 T CB 1.720 70.555 68.868 -0.054 0.000 1.072 129 T HN 1.497 nan 8.240 nan 0.000 0.473 130 A N 1.974 124.694 122.820 -0.167 0.000 2.371 130 A HA 0.809 5.129 4.320 -0.001 0.000 0.311 130 A C -0.556 176.832 177.584 -0.325 0.000 1.068 130 A CA -0.583 51.254 52.037 -0.333 0.000 0.744 130 A CB 1.462 20.089 19.000 -0.622 0.000 1.239 130 A HN 0.642 nan 8.150 nan 0.000 0.435 131 S N 0.642 116.156 115.700 -0.310 0.000 2.647 131 S HA 0.573 5.043 4.470 -0.001 0.000 0.300 131 S C -0.761 173.701 174.600 -0.230 0.000 1.129 131 S CA -0.408 57.643 58.200 -0.248 0.000 1.029 131 S CB 1.467 64.573 63.200 -0.157 0.000 1.007 131 S HN 0.736 nan 8.310 nan 0.000 0.484 132 V N 3.524 123.277 119.914 -0.268 0.000 2.459 132 V HA 0.602 4.722 4.120 -0.001 0.000 0.295 132 V C -0.282 175.841 176.094 0.048 0.000 1.029 132 V CA -0.755 61.466 62.300 -0.132 0.000 0.874 132 V CB 1.597 33.281 31.823 -0.232 0.000 0.985 132 V HN 0.602 nan 8.190 nan 0.000 0.438 133 V N 3.593 123.680 119.914 0.287 0.000 2.417 133 V HA 0.393 4.512 4.120 -0.001 0.000 0.291 133 V C -0.188 176.254 176.094 0.580 0.000 1.024 133 V CA -0.379 62.163 62.300 0.403 0.000 0.861 133 V CB 1.710 33.684 31.823 0.250 0.000 0.985 133 V HN 1.048 nan 8.190 nan 0.000 0.436 134 c N 6.850 125.774 118.600 0.540 0.000 2.351 134 c HA 0.806 5.375 4.570 -0.001 0.000 0.326 134 c C -0.545 173.695 174.090 0.251 0.000 1.272 134 c CA -0.597 55.908 56.329 0.293 0.000 1.650 134 c CB 0.619 43.074 42.510 -0.092 0.000 2.257 134 c HN 0.815 nan 8.230 nan 0.000 0.505 135 L N 7.419 128.802 121.223 0.267 0.000 2.377 135 L HA 0.685 5.025 4.340 -0.001 0.000 0.270 135 L C -1.328 175.691 176.870 0.249 0.000 0.991 135 L CA -0.131 54.893 54.840 0.307 0.000 0.851 135 L CB 0.942 43.277 42.059 0.461 0.000 1.218 135 L HN 0.497 nan 8.230 nan 0.000 0.420 136 L N 4.544 125.850 121.223 0.138 0.000 2.305 136 L HA 0.525 4.865 4.340 -0.001 0.000 0.281 136 L C 0.136 177.181 176.870 0.292 0.000 1.085 136 L CA 0.204 55.074 54.840 0.050 0.000 0.813 136 L CB 0.828 42.731 42.059 -0.260 0.000 1.157 136 L HN 0.655 nan 8.230 nan 0.000 0.436 137 N N 1.964 120.842 118.700 0.297 0.000 2.269 137 N HA 0.373 5.112 4.740 -0.001 0.000 0.304 137 N C -0.900 174.811 175.510 0.335 0.000 1.072 137 N CA -0.494 52.773 53.050 0.361 0.000 0.802 137 N CB 1.003 39.766 38.487 0.460 0.000 1.348 137 N HN 0.447 nan 8.380 nan 0.000 0.484 138 N N 1.589 120.432 118.700 0.239 0.000 2.666 138 N HA -0.231 4.508 4.740 -0.001 0.000 0.274 138 N C -1.198 174.421 175.510 0.182 0.000 1.043 138 N CA 0.993 54.119 53.050 0.126 0.000 0.782 138 N CB -1.463 37.077 38.487 0.089 0.000 0.912 138 N HN 0.427 nan 8.380 nan 0.000 0.556 139 F N -1.335 118.652 119.950 0.063 0.000 2.575 139 F HA 0.835 5.361 4.527 -0.001 0.000 0.330 139 F C -0.307 175.659 175.800 0.276 0.000 1.056 139 F CA -1.636 56.388 58.000 0.040 0.000 0.964 139 F CB 1.224 40.078 39.000 -0.244 0.000 1.258 139 F HN 0.061 nan 8.300 nan 0.000 0.484 140 Y N 2.036 122.541 120.300 0.340 0.000 2.480 140 Y HA 0.512 5.061 4.550 -0.001 0.000 0.329 140 Y C -2.998 173.174 175.900 0.453 0.000 1.127 140 Y CA -2.405 55.901 58.100 0.344 0.000 1.037 140 Y CB 2.376 40.939 38.460 0.172 0.000 1.320 140 Y HN 0.527 nan 8.280 nan 0.000 0.446 141 P HA 0.166 nan 4.420 nan 0.000 0.277 141 P C -0.019 177.261 177.300 -0.033 0.000 1.276 141 P CA -0.052 62.564 63.100 -0.808 0.000 0.788 141 P CB 1.246 32.526 31.700 -0.700 0.000 1.114 142 R N 0.377 120.730 120.500 -0.245 0.000 2.092 142 R HA -0.108 4.231 4.340 -0.001 0.000 0.231 142 R C 0.238 176.523 176.300 -0.026 0.000 1.119 142 R CA 1.364 57.231 56.100 -0.387 0.000 0.970 142 R CB -1.298 28.576 30.300 -0.711 0.000 0.864 142 R HN 0.401 nan 8.270 nan 0.000 0.440 143 E N 0.425 120.595 120.200 -0.050 0.000 2.406 143 E HA 0.305 4.654 4.350 -0.001 0.000 0.258 143 E C -1.003 175.623 176.600 0.044 0.000 1.043 143 E CA 0.873 57.256 56.400 -0.028 0.000 0.929 143 E CB 1.048 30.693 29.700 -0.092 0.000 0.969 143 E HN 0.452 nan 8.360 nan 0.000 0.462 144 A N 3.738 126.582 122.820 0.040 0.000 2.517 144 A HA 0.515 4.834 4.320 -0.001 0.000 0.297 144 A C -1.016 176.546 177.584 -0.037 0.000 1.050 144 A CA -0.904 51.141 52.037 0.012 0.000 0.694 144 A CB 1.317 20.265 19.000 -0.088 0.000 1.277 144 A HN 0.435 nan 8.150 nan 0.000 0.400 145 K N 1.755 122.123 120.400 -0.054 0.000 2.213 145 K HA 0.659 4.978 4.320 -0.001 0.000 0.270 145 K C -1.600 174.946 176.600 -0.089 0.000 1.002 145 K CA -0.368 55.886 56.287 -0.055 0.000 0.868 145 K CB 1.449 33.920 32.500 -0.048 0.000 1.093 145 K HN 0.429 nan 8.250 nan 0.000 0.454 146 V N 5.151 125.008 119.914 -0.095 0.000 2.376 146 V HA 0.240 4.359 4.120 -0.001 0.000 0.287 146 V C -0.818 175.167 176.094 -0.181 0.000 1.015 146 V CA -0.669 61.530 62.300 -0.169 0.000 0.834 146 V CB 1.492 33.206 31.823 -0.182 0.000 1.001 146 V HN 0.833 nan 8.190 nan 0.000 0.428 147 Q N 3.060 122.736 119.800 -0.207 0.000 2.312 147 Q HA 0.459 4.798 4.340 -0.001 0.000 0.263 147 Q C -1.425 174.462 176.000 -0.188 0.000 0.995 147 Q CA -0.521 55.207 55.803 -0.125 0.000 0.853 147 Q CB 2.569 31.277 28.738 -0.051 0.000 1.300 147 Q HN 0.699 nan 8.270 nan 0.000 0.448 148 W N 2.186 123.496 121.300 0.016 0.000 2.365 148 W HA 0.390 5.050 4.660 -0.001 0.000 0.316 148 W C -0.164 176.359 176.519 0.006 0.000 1.164 148 W CA -0.364 56.998 57.345 0.028 0.000 1.204 148 W CB 1.046 30.535 29.460 0.048 0.000 1.213 148 W HN 0.216 nan 8.180 nan 0.000 0.539 149 K N 2.735 123.297 120.400 0.271 0.000 2.507 149 K HA 0.484 4.803 4.320 -0.001 0.000 0.252 149 K C -1.310 175.330 176.600 0.067 0.000 0.943 149 K CA -0.891 55.467 56.287 0.118 0.000 0.808 149 K CB 1.994 34.515 32.500 0.035 0.000 1.142 149 K HN 0.175 nan 8.250 nan 0.000 0.426 150 V N 1.687 121.575 119.914 -0.043 0.000 2.370 150 V HA 0.177 4.297 4.120 -0.001 0.000 0.283 150 V C 0.099 176.017 176.094 -0.294 0.000 1.023 150 V CA -0.787 61.355 62.300 -0.262 0.000 0.857 150 V CB 1.137 32.776 31.823 -0.307 0.000 0.985 150 V HN 0.847 nan 8.190 nan 0.000 0.443 151 D N 3.253 123.481 120.400 -0.287 0.000 2.882 151 D HA -0.277 4.362 4.640 -0.001 0.000 0.229 151 D C 1.037 177.282 176.300 -0.092 0.000 1.167 151 D CA 1.474 55.386 54.000 -0.147 0.000 0.759 151 D CB -1.142 39.645 40.800 -0.021 0.000 1.088 151 D HN 1.088 nan 8.370 nan 0.000 0.425 152 N N -2.587 116.058 118.700 -0.091 0.000 2.909 152 N HA -0.270 4.469 4.740 -0.001 0.000 0.242 152 N C 0.017 175.504 175.510 -0.039 0.000 0.975 152 N CA 0.730 53.749 53.050 -0.052 0.000 0.921 152 N CB -0.657 37.805 38.487 -0.042 0.000 1.112 152 N HN 0.433 nan 8.380 nan 0.000 0.581 153 A N 0.944 123.732 122.820 -0.054 0.000 2.309 153 A HA 0.567 4.886 4.320 -0.001 0.000 0.298 153 A C 0.078 177.650 177.584 -0.020 0.000 1.165 153 A CA -0.372 51.643 52.037 -0.037 0.000 0.821 153 A CB 0.981 19.952 19.000 -0.048 0.000 1.102 153 A HN 0.315 nan 8.150 nan 0.000 0.500 154 L N 1.834 123.058 121.223 0.002 0.000 2.349 154 L HA 0.324 4.664 4.340 -0.001 0.000 0.275 154 L C -0.073 176.821 176.870 0.040 0.000 1.115 154 L CA 0.040 54.898 54.840 0.029 0.000 0.820 154 L CB 0.810 42.883 42.059 0.023 0.000 1.135 154 L HN 0.650 nan 8.230 nan 0.000 0.445 155 Q N 3.099 122.950 119.800 0.084 0.000 2.235 155 Q HA 0.451 4.790 4.340 -0.001 0.000 0.250 155 Q C -0.915 175.135 176.000 0.082 0.000 0.909 155 Q CA -0.133 55.720 55.803 0.082 0.000 0.910 155 Q CB 1.737 30.553 28.738 0.130 0.000 1.223 155 Q HN 0.688 nan 8.270 nan 0.000 0.432 156 S N -0.288 115.444 115.700 0.054 0.000 2.677 156 S HA 0.564 5.033 4.470 -0.001 0.000 0.283 156 S C 0.171 174.794 174.600 0.039 0.000 1.159 156 S CA 0.238 58.468 58.200 0.051 0.000 1.001 156 S CB 0.928 64.151 63.200 0.039 0.000 1.032 156 S HN 0.831 nan 8.310 nan 0.000 0.487 157 G N 3.509 112.335 108.800 0.043 0.000 2.141 157 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.231 157 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.231 157 G C 0.005 174.917 174.900 0.020 0.000 0.984 157 G CA 0.322 45.441 45.100 0.031 0.000 0.660 157 G HN 0.925 nan 8.290 nan 0.000 0.525 158 N N -0.325 118.384 118.700 0.015 0.000 2.365 158 N HA 0.421 5.160 4.740 -0.001 0.000 0.257 158 N C 0.020 175.504 175.510 -0.042 0.000 1.287 158 N CA 0.616 53.657 53.050 -0.016 0.000 0.882 158 N CB 0.251 38.720 38.487 -0.030 0.000 1.250 158 N HN 1.130 nan 8.380 nan 0.000 0.507 159 S N -0.557 115.147 115.700 0.007 0.000 2.596 159 S HA 0.675 5.144 4.470 -0.001 0.000 0.270 159 S C -1.585 173.065 174.600 0.083 0.000 1.155 159 S CA -0.744 57.472 58.200 0.026 0.000 0.827 159 S CB 2.216 65.460 63.200 0.073 0.000 1.130 159 S HN 0.339 nan 8.310 nan 0.000 0.467 160 Q N 0.343 120.207 119.800 0.106 0.000 2.534 160 Q HA 0.651 4.991 4.340 -0.001 0.000 0.290 160 Q C -1.563 174.517 176.000 0.132 0.000 0.991 160 Q CA -1.080 54.785 55.803 0.103 0.000 0.783 160 Q CB 1.716 30.492 28.738 0.064 0.000 1.470 160 Q HN 0.767 nan 8.270 nan 0.000 0.406 161 E N 0.322 120.589 120.200 0.110 0.000 2.264 161 E HA 0.693 5.042 4.350 -0.001 0.000 0.260 161 E C -1.224 175.432 176.600 0.092 0.000 0.961 161 E CA -1.002 55.465 56.400 0.112 0.000 0.834 161 E CB 2.267 32.025 29.700 0.097 0.000 1.230 161 E HN 0.461 nan 8.360 nan 0.000 0.412 162 S N 0.493 116.253 115.700 0.100 0.000 2.566 162 S HA 0.375 4.844 4.470 -0.001 0.000 0.273 162 S C -1.454 173.212 174.600 0.110 0.000 1.157 162 S CA -0.637 57.618 58.200 0.092 0.000 0.938 162 S CB 1.182 64.431 63.200 0.081 0.000 1.087 162 S HN 0.240 nan 8.310 nan 0.000 0.474 163 V N 3.991 123.969 119.914 0.108 0.000 2.547 163 V HA 0.648 4.768 4.120 -0.001 0.000 0.299 163 V C 0.950 177.125 176.094 0.135 0.000 1.040 163 V CA -0.571 61.806 62.300 0.128 0.000 0.913 163 V CB 1.777 33.656 31.823 0.093 0.000 0.992 163 V HN 1.010 nan 8.190 nan 0.000 0.449 164 T N 0.665 115.306 114.554 0.144 0.000 2.810 164 T HA 0.460 4.809 4.350 -0.001 0.000 0.277 164 T C 0.070 174.854 174.700 0.140 0.000 0.973 164 T CA -0.697 61.469 62.100 0.111 0.000 0.949 164 T CB 0.936 69.839 68.868 0.058 0.000 1.075 164 T HN 0.841 nan 8.240 nan 0.000 0.537 165 E N 0.224 120.453 120.200 0.048 0.000 2.391 165 E HA 0.106 4.456 4.350 -0.001 0.000 0.255 165 E C -0.206 176.097 176.600 -0.494 0.000 1.187 165 E CA -0.801 55.556 56.400 -0.073 0.000 0.941 165 E CB 0.509 30.223 29.700 0.023 0.000 1.010 165 E HN 0.708 nan 8.360 nan 0.000 0.458 166 Q N 1.182 120.227 119.800 -1.258 0.000 2.289 166 Q HA -0.055 4.284 4.340 -0.001 0.000 0.273 166 Q C -0.260 175.259 176.000 -0.802 0.000 1.029 166 Q CA -0.126 54.835 55.803 -1.403 0.000 0.896 166 Q CB 0.651 28.392 28.738 -1.662 0.000 1.182 166 Q HN 0.460 nan 8.270 nan 0.000 0.385 167 D N 1.941 122.014 120.400 -0.545 0.000 2.458 167 D HA -0.074 4.566 4.640 -0.001 0.000 0.243 167 D C 0.661 176.816 176.300 -0.241 0.000 1.146 167 D CA 0.366 54.183 54.000 -0.305 0.000 0.877 167 D CB 1.055 41.722 40.800 -0.221 0.000 1.176 167 D HN 0.704 nan 8.370 nan 0.000 0.461 168 S N 3.280 118.893 115.700 -0.146 0.000 2.522 168 S HA -0.082 4.388 4.470 -0.001 0.000 0.227 168 S C 1.258 175.823 174.600 -0.059 0.000 0.986 168 S CA 0.571 58.722 58.200 -0.082 0.000 0.929 168 S CB 0.268 63.457 63.200 -0.019 0.000 0.769 168 S HN 0.406 nan 8.310 nan 0.000 0.529 169 K N 1.745 122.104 120.400 -0.069 0.000 2.161 169 K HA 0.124 4.443 4.320 -0.001 0.000 0.205 169 K C 1.327 177.883 176.600 -0.073 0.000 1.035 169 K CA 1.147 57.401 56.287 -0.054 0.000 0.970 169 K CB -0.139 32.337 32.500 -0.039 0.000 0.866 169 K HN 0.508 nan 8.250 nan 0.000 0.461 170 D N -0.593 119.752 120.400 -0.092 0.000 2.368 170 D HA 0.107 4.746 4.640 -0.001 0.000 0.218 170 D C -0.439 175.768 176.300 -0.155 0.000 1.112 170 D CA -0.041 53.899 54.000 -0.100 0.000 0.834 170 D CB 0.373 41.129 40.800 -0.073 0.000 0.953 170 D HN -0.046 nan 8.370 nan 0.000 0.505 171 S N -0.968 114.606 115.700 -0.212 0.000 3.445 171 S HA -0.193 4.276 4.470 -0.001 0.000 0.319 171 S C 0.633 175.009 174.600 -0.373 0.000 1.209 171 S CA 1.177 59.192 58.200 -0.308 0.000 0.934 171 S CB -2.334 60.699 63.200 -0.279 0.000 0.999 171 S HN 0.870 nan 8.310 nan 0.000 0.582 172 T N -1.623 112.732 114.554 -0.331 0.000 2.910 172 T HA 0.778 5.127 4.350 -0.001 0.000 0.279 172 T C -0.362 173.991 174.700 -0.579 0.000 0.989 172 T CA -0.604 61.313 62.100 -0.305 0.000 0.968 172 T CB 1.126 69.915 68.868 -0.132 0.000 1.135 172 T HN 0.168 nan 8.240 nan 0.000 0.562 173 Y N -0.916 119.114 120.300 -0.450 0.000 2.570 173 Y HA 0.648 5.197 4.550 -0.001 0.000 0.345 173 Y C 0.286 175.836 175.900 -0.583 0.000 1.014 173 Y CA -0.906 56.867 58.100 -0.545 0.000 1.063 173 Y CB 2.679 40.710 38.460 -0.715 0.000 1.272 173 Y HN 0.810 nan 8.280 nan 0.000 0.477 174 S N 1.794 117.472 115.700 -0.037 0.000 2.599 174 S HA 0.776 5.245 4.470 -0.001 0.000 0.294 174 S C -1.661 173.118 174.600 0.299 0.000 1.094 174 S CA -0.842 57.480 58.200 0.202 0.000 0.931 174 S CB 2.152 65.455 63.200 0.172 0.000 1.093 174 S HN 0.587 nan 8.310 nan 0.000 0.488 175 L N 1.721 123.188 121.223 0.406 0.000 2.445 175 L HA 0.789 5.128 4.340 -0.001 0.000 0.262 175 L C -0.934 176.062 176.870 0.210 0.000 0.974 175 L CA -0.284 54.731 54.840 0.292 0.000 0.822 175 L CB 2.062 44.317 42.059 0.327 0.000 1.339 175 L HN 0.817 nan 8.230 nan 0.000 0.409 176 S N 2.186 117.987 115.700 0.169 0.000 2.500 176 S HA 0.735 5.204 4.470 -0.001 0.000 0.301 176 S C -0.776 173.927 174.600 0.172 0.000 1.092 176 S CA -0.577 57.724 58.200 0.168 0.000 1.030 176 S CB 1.843 65.130 63.200 0.146 0.000 1.031 176 S HN 0.646 nan 8.310 nan 0.000 0.483 177 S N 1.353 117.187 115.700 0.223 0.000 2.500 177 S HA 0.750 5.219 4.470 -0.001 0.000 0.301 177 S C -1.100 173.778 174.600 0.462 0.000 1.092 177 S CA -0.413 57.977 58.200 0.316 0.000 1.030 177 S CB 1.339 64.694 63.200 0.258 0.000 1.031 177 S HN 0.830 nan 8.310 nan 0.000 0.483 178 T N 4.592 119.356 114.554 0.350 0.000 2.965 178 T HA 0.380 4.730 4.350 -0.001 0.000 0.306 178 T C -1.003 173.671 174.700 -0.044 0.000 0.991 178 T CA -0.366 61.833 62.100 0.165 0.000 1.001 178 T CB 0.854 69.769 68.868 0.079 0.000 0.984 178 T HN 0.512 nan 8.240 nan 0.000 0.446 179 L N 3.266 124.220 121.223 -0.448 0.000 2.325 179 L HA 0.815 5.154 4.340 -0.001 0.000 0.279 179 L C -0.215 176.398 176.870 -0.429 0.000 1.054 179 L CA 0.360 54.799 54.840 -0.668 0.000 0.804 179 L CB 1.669 42.836 42.059 -1.487 0.000 1.200 179 L HN 0.529 nan 8.230 nan 0.000 0.436 180 T N 5.617 120.001 114.554 -0.282 0.000 2.937 180 T HA 0.713 5.062 4.350 -0.001 0.000 0.297 180 T C -0.910 173.702 174.700 -0.147 0.000 0.991 180 T CA -0.328 61.653 62.100 -0.199 0.000 0.990 180 T CB 0.600 69.391 68.868 -0.128 0.000 0.991 180 T HN 0.524 nan 8.240 nan 0.000 0.440 181 L N 1.886 123.024 121.223 -0.142 0.000 2.303 181 L HA 0.750 5.089 4.340 -0.001 0.000 0.256 181 L C 0.419 177.265 176.870 -0.040 0.000 1.034 181 L CA -1.377 53.428 54.840 -0.059 0.000 0.832 181 L CB 1.586 43.650 42.059 0.008 0.000 1.403 181 L HN 0.577 nan 8.230 nan 0.000 0.419 182 S N -0.937 114.770 115.700 0.011 0.000 2.549 182 S HA 0.169 4.639 4.470 -0.001 0.000 0.279 182 S C 0.866 175.517 174.600 0.085 0.000 1.321 182 S CA -0.533 57.686 58.200 0.031 0.000 1.054 182 S CB 1.042 64.264 63.200 0.037 0.000 0.899 182 S HN 0.749 nan 8.310 nan 0.000 0.497 183 K N 2.406 122.855 120.400 0.081 0.000 2.097 183 K HA -0.373 3.947 4.320 -0.001 0.000 0.223 183 K C 2.214 178.899 176.600 0.142 0.000 1.049 183 K CA 2.096 58.467 56.287 0.140 0.000 0.956 183 K CB -1.135 31.419 32.500 0.089 0.000 0.746 183 K HN 0.875 nan 8.250 nan 0.000 0.461 184 A N 1.816 124.691 122.820 0.092 0.000 1.877 184 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 184 A C 1.697 179.346 177.584 0.107 0.000 1.301 184 A CA 2.687 54.770 52.037 0.078 0.000 0.699 184 A CB -1.096 17.939 19.000 0.057 0.000 0.844 184 A HN 0.535 nan 8.150 nan 0.000 0.464 185 D N -2.339 118.141 120.400 0.133 0.000 2.312 185 D HA -0.063 4.576 4.640 -0.001 0.000 0.211 185 D C 1.517 177.996 176.300 0.299 0.000 0.964 185 D CA 1.115 55.228 54.000 0.187 0.000 0.877 185 D CB -0.397 40.506 40.800 0.172 0.000 0.924 185 D HN 0.622 nan 8.370 nan 0.000 0.515 186 Y N 1.669 122.052 120.300 0.139 0.000 2.263 186 Y HA -0.068 4.481 4.550 -0.002 0.000 0.292 186 Y C 1.734 177.767 175.900 0.221 0.000 1.130 186 Y CA 1.212 59.425 58.100 0.187 0.000 1.179 186 Y CB -0.044 38.455 38.460 0.064 0.000 0.998 186 Y HN -0.067 nan 8.280 nan 0.000 0.532 187 E N -0.132 120.097 120.200 0.048 0.000 2.347 187 E HA -0.114 4.235 4.350 -0.001 0.000 0.196 187 E C 1.543 178.089 176.600 -0.090 0.000 1.008 187 E CA 0.578 56.932 56.400 -0.076 0.000 0.852 187 E CB 0.023 29.722 29.700 -0.002 0.000 0.783 187 E HN 0.479 nan 8.360 nan 0.000 0.505 188 K N 0.058 120.415 120.400 -0.072 0.000 2.487 188 K HA 0.046 4.365 4.320 -0.001 0.000 0.192 188 K C 0.251 176.546 176.600 -0.508 0.000 1.027 188 K CA 0.480 56.611 56.287 -0.261 0.000 1.054 188 K CB 0.236 32.539 32.500 -0.328 0.000 0.824 188 K HN 0.139 nan 8.250 nan 0.000 0.510 189 H N -0.624 118.390 119.070 -0.093 0.000 2.928 189 H HA 0.273 4.828 4.556 -0.001 0.000 0.371 189 H C 0.330 175.514 175.328 -0.239 0.000 1.186 189 H CA -0.655 55.289 56.048 -0.174 0.000 1.134 189 H CB 2.019 31.644 29.762 -0.229 0.000 1.824 189 H HN -0.196 nan 8.280 nan 0.000 0.554 190 K N 0.448 120.754 120.400 -0.155 0.000 2.262 190 K HA 0.198 4.517 4.320 -0.001 0.000 0.200 190 K C 0.251 176.690 176.600 -0.269 0.000 1.058 190 K CA 0.399 56.594 56.287 -0.154 0.000 0.974 190 K CB 0.806 33.249 32.500 -0.095 0.000 0.910 190 K HN 0.060 nan 8.250 nan 0.000 0.484 191 V N 2.187 121.855 119.914 -0.410 0.000 2.435 191 V HA 0.263 4.382 4.120 -0.001 0.000 0.290 191 V C -1.273 174.363 176.094 -0.763 0.000 1.030 191 V CA -0.705 61.340 62.300 -0.426 0.000 0.881 191 V CB 0.929 32.617 31.823 -0.224 0.000 0.983 191 V HN 0.086 nan 8.190 nan 0.000 0.445 192 Y N 2.978 123.000 120.300 -0.464 0.000 2.364 192 Y HA 0.778 5.328 4.550 -0.001 0.000 0.340 192 Y C 0.313 176.168 175.900 -0.075 0.000 0.975 192 Y CA -0.589 57.346 58.100 -0.274 0.000 1.089 192 Y CB 2.035 40.272 38.460 -0.371 0.000 1.192 192 Y HN 0.690 nan 8.280 nan 0.000 0.454 193 A N 1.883 124.843 122.820 0.234 0.000 2.414 193 A HA 0.758 5.077 4.320 -0.001 0.000 0.306 193 A C -0.852 176.801 177.584 0.117 0.000 1.054 193 A CA -0.805 51.323 52.037 0.152 0.000 0.724 193 A CB 0.465 19.485 19.000 0.034 0.000 1.267 193 A HN 0.974 nan 8.150 nan 0.000 0.418 194 c N 0.682 119.174 118.600 -0.181 0.000 2.376 194 c HA 0.865 5.434 4.570 -0.001 0.000 0.335 194 c C -0.212 173.691 174.090 -0.311 0.000 1.229 194 c CA -0.648 55.358 56.329 -0.539 0.000 1.867 194 c CB 0.653 42.476 42.510 -1.146 0.000 2.319 194 c HN 0.945 nan 8.230 nan 0.000 0.515 195 E N 1.985 122.012 120.200 -0.290 0.000 2.191 195 E HA 0.593 4.942 4.350 -0.001 0.000 0.263 195 E C -1.488 175.002 176.600 -0.184 0.000 0.881 195 E CA -0.390 55.900 56.400 -0.185 0.000 0.757 195 E CB 1.825 31.453 29.700 -0.119 0.000 1.147 195 E HN 0.728 nan 8.360 nan 0.000 0.414 196 V N 3.927 123.742 119.914 -0.165 0.000 2.417 196 V HA 0.350 4.470 4.120 -0.001 0.000 0.291 196 V C -0.171 175.859 176.094 -0.108 0.000 1.024 196 V CA -0.530 61.673 62.300 -0.161 0.000 0.861 196 V CB 1.800 33.502 31.823 -0.201 0.000 0.985 196 V HN 0.700 nan 8.190 nan 0.000 0.436 197 T N 4.448 118.953 114.554 -0.082 0.000 2.779 197 T HA 0.639 4.988 4.350 -0.001 0.000 0.280 197 T C -0.898 173.806 174.700 0.006 0.000 0.987 197 T CA -0.360 61.713 62.100 -0.044 0.000 0.966 197 T CB 0.725 69.564 68.868 -0.049 0.000 0.933 197 T HN 0.894 nan 8.240 nan 0.000 0.442 198 H N 0.792 119.800 119.070 -0.103 0.000 3.079 198 H HA 0.266 4.822 4.556 -0.001 0.000 0.356 198 H C 0.792 176.085 175.328 -0.058 0.000 1.221 198 H CA -0.536 55.454 56.048 -0.096 0.000 1.185 198 H CB 1.589 31.264 29.762 -0.144 0.000 1.882 198 H HN 0.524 nan 8.280 nan 0.000 0.543 199 Q N 2.463 121.978 119.800 -0.475 0.000 2.197 199 Q HA -0.107 4.232 4.340 -0.001 0.000 0.207 199 Q C 1.406 177.387 176.000 -0.031 0.000 0.984 199 Q CA 1.901 57.553 55.803 -0.252 0.000 0.869 199 Q CB -0.246 28.290 28.738 -0.337 0.000 0.906 199 Q HN 0.869 nan 8.270 nan 0.000 0.426 200 G N -0.333 108.592 108.800 0.208 0.000 2.848 200 G HA2 0.125 4.085 3.960 -0.001 0.000 0.208 200 G HA3 0.125 4.085 3.960 -0.001 0.000 0.208 200 G C 0.107 175.083 174.900 0.126 0.000 1.152 200 G CA -0.156 45.076 45.100 0.220 0.000 0.789 200 G HN 0.151 nan 8.290 nan 0.000 0.531 201 L N 1.316 122.596 121.223 0.096 0.000 2.319 201 L HA 0.204 4.543 4.340 -0.001 0.000 0.281 201 L C 1.582 178.459 176.870 0.012 0.000 1.005 201 L CA -0.578 54.284 54.840 0.036 0.000 0.828 201 L CB 2.022 44.092 42.059 0.018 0.000 1.227 201 L HN 0.177 nan 8.230 nan 0.000 0.415 202 S N 0.627 116.329 115.700 0.004 0.000 2.442 202 S HA -0.038 4.432 4.470 -0.001 0.000 0.236 202 S C 0.598 175.191 174.600 -0.013 0.000 1.007 202 S CA 0.456 58.653 58.200 -0.005 0.000 0.965 202 S CB -0.197 63.000 63.200 -0.004 0.000 0.773 202 S HN 0.645 nan 8.310 nan 0.000 0.504 203 S N 0.538 116.228 115.700 -0.017 0.000 2.537 203 S HA 0.593 5.062 4.470 -0.001 0.000 0.270 203 S C -3.388 171.193 174.600 -0.033 0.000 1.142 203 S CA -1.620 56.565 58.200 -0.024 0.000 0.870 203 S CB 1.026 64.211 63.200 -0.024 0.000 1.112 203 S HN -0.022 nan 8.310 nan 0.000 0.466 204 P HA 0.142 nan 4.420 nan 0.000 0.261 204 P C -1.000 176.264 177.300 -0.060 0.000 1.183 204 P CA -0.033 63.035 63.100 -0.052 0.000 0.761 204 P CB 0.213 31.882 31.700 -0.051 0.000 0.785 205 V N 4.737 124.605 119.914 -0.078 0.000 2.383 205 V HA 0.242 4.361 4.120 -0.001 0.000 0.275 205 V C 0.602 176.635 176.094 -0.101 0.000 1.036 205 V CA 0.066 62.314 62.300 -0.088 0.000 0.889 205 V CB 1.437 33.195 31.823 -0.108 0.000 0.985 205 V HN 0.465 nan 8.190 nan 0.000 0.459 206 T N 6.159 120.663 114.554 -0.084 0.000 2.797 206 T HA 0.462 4.811 4.350 -0.001 0.000 0.279 206 T C -0.362 174.297 174.700 -0.069 0.000 0.991 206 T CA -0.681 61.370 62.100 -0.082 0.000 0.979 206 T CB 0.748 69.581 68.868 -0.058 0.000 0.943 206 T HN 0.482 nan 8.240 nan 0.000 0.444 207 K N 2.482 122.841 120.400 -0.068 0.000 2.324 207 K HA 0.690 5.009 4.320 -0.001 0.000 0.253 207 K C -0.461 176.164 176.600 0.042 0.000 0.932 207 K CA -0.704 55.568 56.287 -0.026 0.000 0.799 207 K CB 2.129 34.598 32.500 -0.051 0.000 1.154 207 K HN 0.763 nan 8.250 nan 0.000 0.425 208 S N 1.296 117.049 115.700 0.089 0.000 2.651 208 S HA 0.828 5.297 4.470 -0.001 0.000 0.279 208 S C -0.882 173.880 174.600 0.270 0.000 1.148 208 S CA -0.902 57.386 58.200 0.147 0.000 0.837 208 S CB 1.266 64.495 63.200 0.048 0.000 1.138 208 S HN 0.517 nan 8.310 nan 0.000 0.478 209 F N -0.666 119.377 119.950 0.155 0.000 2.601 209 F HA 0.769 5.295 4.527 -0.001 0.000 0.309 209 F C -1.264 174.641 175.800 0.176 0.000 1.089 209 F CA -1.081 57.006 58.000 0.145 0.000 0.940 209 F CB 0.721 39.814 39.000 0.155 0.000 1.273 209 F HN 0.474 nan 8.300 nan 0.000 0.450 210 N N 1.933 120.752 118.700 0.198 0.000 2.514 210 N HA 0.269 5.008 4.740 -0.001 0.000 0.277 210 N C -0.643 175.080 175.510 0.355 0.000 1.126 210 N CA -0.568 52.548 53.050 0.109 0.000 0.978 210 N CB 0.912 39.450 38.487 0.085 0.000 1.106 210 N HN 0.711 nan 8.380 nan 0.000 0.461 211 R N 1.345 122.006 120.500 0.268 0.000 2.485 211 R HA 0.079 4.418 4.340 -0.001 0.000 0.304 211 R C 0.619 177.076 176.300 0.262 0.000 0.934 211 R CA 1.020 57.349 56.100 0.383 0.000 1.102 211 R CB -0.434 29.937 30.300 0.118 0.000 0.906 211 R HN 0.839 nan 8.270 nan 0.000 0.407 212 G N 3.235 112.205 108.800 0.282 0.000 2.314 212 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.292 212 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.292 212 G C -0.472 174.503 174.900 0.125 0.000 1.059 212 G CA 0.631 45.829 45.100 0.164 0.000 0.982 212 G HN 0.680 nan 8.290 nan 0.000 0.505 213 E N 0.000 120.284 120.200 0.141 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.461 56.400 0.101 0.000 0.976 213 E CB 0.000 29.763 29.700 0.105 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440