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 3fja_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LWLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.828 175.800 0.046 0.000 0.967 1 F CA 0.000 58.029 58.000 0.048 0.000 1.383 1 F CB 0.000 39.021 39.000 0.035 0.000 1.145 2 N N 3.081 121.798 118.700 0.028 0.000 2.458 2 N HA 0.469 5.208 4.740 -0.001 0.000 0.270 2 N C -0.573 174.860 175.510 -0.127 0.000 1.102 2 N CA 0.132 53.164 53.050 -0.028 0.000 0.967 2 N CB 1.635 40.137 38.487 0.025 0.000 1.078 2 N HN 0.290 nan 8.380 nan 0.000 0.471 3 L N 3.659 124.772 121.223 -0.183 0.000 2.331 3 L HA 0.549 4.888 4.340 -0.001 0.000 0.275 3 L C -1.859 174.948 176.870 -0.106 0.000 1.022 3 L CA -1.822 52.899 54.840 -0.198 0.000 0.812 3 L CB 1.739 43.626 42.059 -0.286 0.000 1.257 3 L HN 0.268 nan 8.230 nan 0.000 0.435 4 P HA 0.306 nan 4.420 nan 0.000 0.276 4 P C -2.550 174.703 177.300 -0.079 0.000 1.252 4 P CA -0.996 62.064 63.100 -0.066 0.000 0.802 4 P CB 0.339 32.005 31.700 -0.056 0.000 1.035 5 P HA 0.195 nan 4.420 nan 0.000 0.343 5 P C 0.447 177.679 177.300 -0.112 0.000 1.358 5 P CA 0.330 63.384 63.100 -0.078 0.000 0.802 5 P CB -0.436 31.232 31.700 -0.055 0.000 1.886 6 G N 0.069 108.805 108.800 -0.105 0.000 2.801 6 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.244 6 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.244 6 G C -0.380 174.375 174.900 -0.242 0.000 1.385 6 G CA 0.275 45.294 45.100 -0.135 0.000 0.894 6 G HN 1.128 nan 8.290 nan 0.000 0.562 7 N N -3.390 115.130 118.700 -0.300 0.000 3.506 7 N HA 0.619 5.358 4.740 -0.001 0.000 0.331 7 N C -0.174 175.004 175.510 -0.553 0.000 1.631 7 N CA -0.510 52.230 53.050 -0.516 0.000 0.786 7 N CB 0.361 38.707 38.487 -0.235 0.000 2.023 7 N HN 0.524 nan 8.380 nan 0.000 0.621 8 Y N -0.816 119.502 120.300 0.030 0.000 2.584 8 Y HA 0.489 5.038 4.550 -0.001 0.000 0.254 8 Y C 1.192 177.107 175.900 0.025 0.000 1.177 8 Y CA -0.635 57.485 58.100 0.033 0.000 1.216 8 Y CB 0.230 38.716 38.460 0.043 0.000 1.172 8 Y HN 0.369 nan 8.280 nan 0.000 0.529 9 K N 1.165 121.621 120.400 0.093 0.000 2.103 9 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 9 K C 0.303 176.937 176.600 0.057 0.000 1.048 9 K CA 1.357 57.685 56.287 0.068 0.000 0.930 9 K CB 0.051 32.569 32.500 0.030 0.000 0.716 9 K HN 0.279 nan 8.250 nan 0.000 0.444 10 K N 0.294 120.723 120.400 0.048 0.000 2.350 10 K HA 0.323 4.643 4.320 -0.001 0.000 0.241 10 K C -2.687 173.938 176.600 0.042 0.000 0.994 10 K CA -2.277 54.031 56.287 0.034 0.000 0.839 10 K CB 1.614 34.124 32.500 0.016 0.000 1.244 10 K HN -0.167 nan 8.250 nan 0.000 0.443 11 P HA 0.115 nan 4.420 nan 0.000 0.272 11 P C -1.016 176.295 177.300 0.018 0.000 1.230 11 P CA -0.162 62.948 63.100 0.016 0.000 0.788 11 P CB 0.775 32.470 31.700 -0.009 0.000 0.949 12 K N 0.931 121.345 120.400 0.022 0.000 2.466 12 K HA 0.586 4.905 4.320 -0.001 0.000 0.260 12 K C -0.424 176.198 176.600 0.037 0.000 1.011 12 K CA -0.934 55.376 56.287 0.038 0.000 0.871 12 K CB 1.547 34.087 32.500 0.068 0.000 1.404 12 K HN 0.426 nan 8.250 nan 0.000 0.450 13 L N 1.689 122.961 121.223 0.083 0.000 2.334 13 L HA 0.528 4.867 4.340 -0.001 0.000 0.276 13 L C -0.439 176.592 176.870 0.269 0.000 1.014 13 L CA -1.011 53.916 54.840 0.145 0.000 0.815 13 L CB 1.235 43.366 42.059 0.120 0.000 1.268 13 L HN 0.269 nan 8.230 nan 0.000 0.428 14 L N 3.216 124.627 121.223 0.314 0.000 2.276 14 L HA 0.361 4.700 4.340 -0.001 0.000 0.286 14 L C -1.060 176.240 176.870 0.717 0.000 1.024 14 L CA -0.540 54.532 54.840 0.386 0.000 0.826 14 L CB 1.195 43.225 42.059 -0.049 0.000 1.211 14 L HN 0.456 nan 8.230 nan 0.000 0.422 15 Y N 3.904 124.526 120.300 0.536 0.000 2.328 15 Y HA 0.332 4.881 4.550 -0.001 0.000 0.337 15 Y C -0.302 175.645 175.900 0.077 0.000 1.008 15 Y CA -0.592 57.649 58.100 0.235 0.000 1.129 15 Y CB 1.415 39.928 38.460 0.088 0.000 1.185 15 Y HN 0.581 nan 8.280 nan 0.000 0.476 16 C N 6.028 124.833 119.300 -0.824 0.000 2.239 16 C HA 0.343 4.803 4.460 -0.001 0.000 0.325 16 C C 1.200 175.547 174.990 -1.070 0.000 1.231 16 C CA -0.209 58.153 59.018 -1.093 0.000 1.652 16 C CB -0.668 26.299 27.740 -1.288 0.000 2.284 16 C HN 1.079 nan 8.230 nan 0.000 0.499 17 S N 3.667 118.936 115.700 -0.717 0.000 2.474 17 S HA -0.134 4.335 4.470 -0.001 0.000 0.235 17 S C 1.938 176.333 174.600 -0.341 0.000 0.997 17 S CA 1.267 59.217 58.200 -0.417 0.000 0.949 17 S CB -0.353 62.820 63.200 -0.045 0.000 0.766 17 S HN 0.923 nan 8.310 nan 0.000 0.517 18 N N 1.881 120.343 118.700 -0.396 0.000 2.037 18 N HA -0.119 4.620 4.740 -0.001 0.000 0.196 18 N C 1.462 176.857 175.510 -0.192 0.000 1.034 18 N CA 1.977 54.858 53.050 -0.283 0.000 0.861 18 N CB -0.566 37.732 38.487 -0.316 0.000 1.039 18 N HN 0.411 nan 8.380 nan 0.000 0.427 19 G N -3.078 105.622 108.800 -0.167 0.000 2.944 19 G HA2 0.352 4.311 3.960 -0.001 0.000 0.223 19 G HA3 0.352 4.311 3.960 -0.001 0.000 0.223 19 G C 0.470 175.212 174.900 -0.263 0.000 1.071 19 G CA 0.284 45.366 45.100 -0.030 0.000 0.806 19 G HN 0.656 nan 8.290 nan 0.000 0.538 20 G N 0.282 108.833 108.800 -0.415 0.000 2.303 20 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.260 20 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.260 20 G C -0.346 174.139 174.900 -0.692 0.000 1.106 20 G CA 0.040 44.804 45.100 -0.560 0.000 0.900 20 G HN 0.741 nan 8.290 nan 0.000 0.495 21 H N -1.486 117.229 119.070 -0.592 0.000 2.679 21 H HA 0.719 5.275 4.556 -0.000 0.000 0.367 21 H C -0.239 174.859 175.328 -0.382 0.000 1.162 21 H CA -0.843 54.981 56.048 -0.374 0.000 1.181 21 H CB 1.042 30.706 29.762 -0.164 0.000 1.693 21 H HN 0.137 nan 8.280 nan 0.000 0.538 22 F N 1.211 121.321 119.950 0.266 0.000 2.404 22 F HA 0.196 4.722 4.527 -0.001 0.000 0.339 22 F C 0.114 176.070 175.800 0.261 0.000 1.105 22 F CA -0.924 57.247 58.000 0.286 0.000 1.087 22 F CB 0.697 39.831 39.000 0.224 0.000 1.143 22 F HN 0.275 nan 8.300 nan 0.000 0.491 23 L N 4.317 125.810 121.223 0.451 0.000 2.455 23 L HA 0.285 4.625 4.340 -0.001 0.000 0.272 23 L C -0.080 176.883 176.870 0.155 0.000 1.174 23 L CA 0.282 55.263 54.840 0.234 0.000 0.869 23 L CB 0.140 42.161 42.059 -0.062 0.000 1.130 23 L HN 0.720 nan 8.230 nan 0.000 0.474 24 R N 5.344 125.911 120.500 0.113 0.000 2.628 24 R HA 0.633 4.973 4.340 -0.001 0.000 0.288 24 R C -1.572 174.755 176.300 0.044 0.000 0.980 24 R CA -0.647 55.512 56.100 0.098 0.000 0.891 24 R CB 1.138 31.517 30.300 0.133 0.000 1.188 24 R HN 0.747 nan 8.270 nan 0.000 0.450 25 I N 6.401 126.994 120.570 0.039 0.000 2.437 25 I HA 0.241 4.411 4.170 -0.001 0.000 0.279 25 I C -0.156 175.942 176.117 -0.032 0.000 1.028 25 I CA -0.679 60.620 61.300 -0.001 0.000 1.142 25 I CB 1.455 39.443 38.000 -0.021 0.000 1.266 25 I HN 0.455 nan 8.210 nan 0.000 0.461 26 L N 7.381 128.547 121.223 -0.096 0.000 2.464 26 L HA 0.196 4.535 4.340 -0.001 0.000 0.264 26 L C -1.219 175.517 176.870 -0.223 0.000 1.199 26 L CA -1.311 53.371 54.840 -0.263 0.000 0.818 26 L CB 0.371 42.323 42.059 -0.179 0.000 1.102 26 L HN 0.290 nan 8.230 nan 0.000 0.473 27 P HA -0.206 nan 4.420 nan 0.000 0.216 27 P C 0.647 177.907 177.300 -0.066 0.000 1.154 27 P CA 1.309 64.324 63.100 -0.141 0.000 0.865 27 P CB -0.009 31.614 31.700 -0.128 0.000 0.789 28 D N -1.900 118.460 120.400 -0.068 0.000 2.352 28 D HA 0.039 4.679 4.640 -0.001 0.000 0.232 28 D C 1.394 177.695 176.300 0.002 0.000 1.055 28 D CA 0.789 54.774 54.000 -0.025 0.000 0.891 28 D CB -1.029 39.756 40.800 -0.025 0.000 0.897 28 D HN 0.281 nan 8.370 nan 0.000 0.529 29 G N -0.854 107.949 108.800 0.005 0.000 2.195 29 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.246 29 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.246 29 G C 0.475 175.411 174.900 0.060 0.000 0.984 29 G CA 0.240 45.373 45.100 0.054 0.000 0.633 29 G HN 0.479 nan 8.290 nan 0.000 0.525 30 T N 0.823 115.389 114.554 0.019 0.000 2.926 30 T HA 0.479 4.828 4.350 -0.001 0.000 0.307 30 T C 0.283 174.991 174.700 0.014 0.000 1.059 30 T CA 0.415 62.527 62.100 0.019 0.000 1.122 30 T CB 2.168 71.033 68.868 -0.005 0.000 0.972 30 T HN 0.578 nan 8.240 nan 0.000 0.545 31 V N 4.257 124.186 119.914 0.025 0.000 2.656 31 V HA 0.650 4.770 4.120 -0.001 0.000 0.307 31 V C -0.476 175.627 176.094 0.014 0.000 1.051 31 V CA -0.758 61.551 62.300 0.015 0.000 0.893 31 V CB 1.959 33.791 31.823 0.016 0.000 0.999 31 V HN 1.124 nan 8.190 nan 0.000 0.426 32 D N 2.698 123.109 120.400 0.019 0.000 3.145 32 D HA 0.559 5.198 4.640 -0.001 0.000 0.345 32 D C -0.311 176.012 176.300 0.037 0.000 1.391 32 D CA -0.140 53.865 54.000 0.009 0.000 0.930 32 D CB 1.386 42.183 40.800 -0.006 0.000 1.451 32 D HN 0.759 nan 8.370 nan 0.000 0.555 33 G N -1.709 107.086 108.800 -0.009 0.000 2.519 33 G HA2 0.579 4.539 3.960 -0.001 0.000 0.307 33 G HA3 0.579 4.539 3.960 -0.001 0.000 0.307 33 G C -1.291 173.695 174.900 0.144 0.000 1.266 33 G CA -0.499 44.631 45.100 0.051 0.000 0.970 33 G HN 0.561 nan 8.290 nan 0.000 0.481 34 T N -0.608 114.132 114.554 0.311 0.000 2.923 34 T HA 0.402 4.752 4.350 -0.001 0.000 0.311 34 T C 0.562 175.487 174.700 0.375 0.000 1.183 34 T CA -0.696 61.608 62.100 0.340 0.000 1.020 34 T CB 1.510 70.526 68.868 0.247 0.000 1.165 34 T HN 0.395 nan 8.240 nan 0.000 0.482 35 R N 1.450 122.101 120.500 0.251 0.000 2.317 35 R HA 0.121 4.461 4.340 -0.001 0.000 0.208 35 R C -0.244 176.243 176.300 0.311 0.000 0.914 35 R CA -0.137 56.069 56.100 0.178 0.000 1.060 35 R CB 0.108 30.399 30.300 -0.016 0.000 1.015 35 R HN 0.515 nan 8.270 nan 0.000 0.498 36 D N 1.271 121.833 120.400 0.270 0.000 2.352 36 D HA 0.046 4.686 4.640 -0.001 0.000 0.245 36 D C 0.894 177.267 176.300 0.122 0.000 1.224 36 D CA -0.039 54.068 54.000 0.177 0.000 0.879 36 D CB 0.662 41.531 40.800 0.116 0.000 1.057 36 D HN -0.122 nan 8.370 nan 0.000 0.491 37 R N 1.774 122.310 120.500 0.060 0.000 2.241 37 R HA -0.086 4.254 4.340 -0.001 0.000 0.224 37 R C 1.666 177.869 176.300 -0.162 0.000 1.101 37 R CA 1.089 57.072 56.100 -0.194 0.000 0.995 37 R CB -0.004 30.210 30.300 -0.143 0.000 0.870 37 R HN 0.488 nan 8.270 nan 0.000 0.463 38 S N -0.008 115.653 115.700 -0.065 0.000 2.558 38 S HA -0.050 4.420 4.470 -0.001 0.000 0.217 38 S C 0.615 175.179 174.600 -0.060 0.000 0.975 38 S CA -0.284 57.880 58.200 -0.061 0.000 0.912 38 S CB 0.030 63.213 63.200 -0.029 0.000 0.776 38 S HN 0.120 nan 8.310 nan 0.000 0.526 39 D N 1.613 121.989 120.400 -0.040 0.000 2.488 39 D HA -0.016 4.623 4.640 -0.001 0.000 0.238 39 D C 0.478 176.721 176.300 -0.094 0.000 1.138 39 D CA 0.223 54.212 54.000 -0.019 0.000 0.873 39 D CB 0.770 41.603 40.800 0.055 0.000 1.183 39 D HN 0.238 nan 8.370 nan 0.000 0.458 40 Q N 2.326 122.018 119.800 -0.181 0.000 2.444 40 Q HA -0.061 4.278 4.340 -0.001 0.000 0.206 40 Q C 0.444 176.151 176.000 -0.488 0.000 0.948 40 Q CA 0.695 56.294 55.803 -0.340 0.000 0.946 40 Q CB -0.010 28.486 28.738 -0.402 0.000 1.027 40 Q HN 0.594 nan 8.270 nan 0.000 0.513 41 H N -0.548 118.512 119.070 -0.016 0.000 2.542 41 H HA 0.187 4.743 4.556 -0.001 0.000 0.283 41 H C 1.566 176.887 175.328 -0.012 0.000 1.059 41 H CA -0.061 55.978 56.048 -0.015 0.000 1.162 41 H CB 0.230 29.990 29.762 -0.003 0.000 1.539 41 H HN 0.199 nan 8.280 nan 0.000 0.543 42 I N -2.261 118.327 120.570 0.030 0.000 3.968 42 I HA 0.176 4.346 4.170 -0.001 0.000 0.328 42 I C -0.264 175.843 176.117 -0.016 0.000 1.290 42 I CA -0.256 61.065 61.300 0.034 0.000 1.163 42 I CB 0.259 38.278 38.000 0.032 0.000 1.024 42 I HN -0.109 nan 8.210 nan 0.000 0.413 43 Q N 2.922 122.691 119.800 -0.052 0.000 2.286 43 Q HA 0.572 4.911 4.340 -0.001 0.000 0.267 43 Q C -0.929 175.041 176.000 -0.050 0.000 1.028 43 Q CA 0.678 56.446 55.803 -0.058 0.000 0.901 43 Q CB 1.282 29.975 28.738 -0.075 0.000 1.183 43 Q HN 0.447 nan 8.270 nan 0.000 0.392 44 L N 1.915 123.112 121.223 -0.044 0.000 2.354 44 L HA 0.557 4.896 4.340 -0.001 0.000 0.269 44 L C -0.470 176.376 176.870 -0.041 0.000 1.005 44 L CA -1.246 53.558 54.840 -0.060 0.000 0.819 44 L CB 1.977 43.984 42.059 -0.086 0.000 1.311 44 L HN 0.407 nan 8.230 nan 0.000 0.423 45 Q N 2.321 122.089 119.800 -0.053 0.000 2.341 45 Q HA 0.577 4.917 4.340 -0.001 0.000 0.268 45 Q C -1.620 174.379 176.000 -0.002 0.000 1.013 45 Q CA -0.346 55.447 55.803 -0.016 0.000 0.798 45 Q CB 1.634 30.351 28.738 -0.034 0.000 1.253 45 Q HN 0.425 nan 8.270 nan 0.000 0.457 46 L N 2.368 123.629 121.223 0.063 0.000 2.343 46 L HA 0.763 5.103 4.340 -0.001 0.000 0.275 46 L C -0.317 176.529 176.870 -0.039 0.000 1.056 46 L CA 0.087 54.961 54.840 0.057 0.000 0.804 46 L CB 1.887 44.070 42.059 0.207 0.000 1.203 46 L HN 0.863 nan 8.230 nan 0.000 0.440 47 S N 0.703 116.272 115.700 -0.219 0.000 2.541 47 S HA 0.906 5.375 4.470 -0.001 0.000 0.271 47 S C -0.967 173.320 174.600 -0.521 0.000 1.133 47 S CA -0.787 57.217 58.200 -0.327 0.000 0.876 47 S CB 1.717 64.910 63.200 -0.012 0.000 1.105 47 S HN 0.769 nan 8.310 nan 0.000 0.470 48 A N 1.479 123.961 122.820 -0.562 0.000 2.260 48 A HA 0.646 4.965 4.320 -0.001 0.000 0.314 48 A C 0.860 178.330 177.584 -0.190 0.000 1.257 48 A CA -0.602 51.204 52.037 -0.385 0.000 0.871 48 A CB 0.349 19.199 19.000 -0.251 0.000 1.166 48 A HN 0.845 nan 8.150 nan 0.000 0.522 49 E N 1.161 121.224 120.200 -0.229 0.000 2.112 49 E HA 0.052 4.402 4.350 -0.001 0.000 0.190 49 E C 0.095 176.639 176.600 -0.094 0.000 0.979 49 E CA 1.046 57.333 56.400 -0.188 0.000 0.814 49 E CB 0.263 29.760 29.700 -0.338 0.000 0.762 49 E HN 0.598 nan 8.360 nan 0.000 0.460 50 S N -0.835 114.822 115.700 -0.072 0.000 2.638 50 S HA 0.304 4.773 4.470 -0.001 0.000 0.274 50 S C -0.633 173.996 174.600 0.048 0.000 1.157 50 S CA -0.785 57.414 58.200 -0.002 0.000 0.826 50 S CB 2.365 65.564 63.200 -0.002 0.000 1.139 50 S HN -0.107 nan 8.310 nan 0.000 0.474 51 V N 2.333 122.313 119.914 0.110 0.000 2.539 51 V HA 0.325 4.445 4.120 -0.001 0.000 0.300 51 V C 1.537 177.745 176.094 0.191 0.000 1.019 51 V CA 1.696 64.097 62.300 0.168 0.000 1.160 51 V CB -0.386 31.588 31.823 0.252 0.000 0.901 51 V HN 1.417 nan 8.190 nan 0.000 0.481 52 G N 3.840 112.700 108.800 0.098 0.000 2.179 52 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 52 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 52 G C 0.036 174.987 174.900 0.084 0.000 0.977 52 G CA 0.273 45.401 45.100 0.046 0.000 0.641 52 G HN 0.684 nan 8.290 nan 0.000 0.533 53 E N -0.063 120.168 120.200 0.053 0.000 2.166 53 E HA 0.588 4.937 4.350 -0.001 0.000 0.275 53 E C 0.102 176.652 176.600 -0.083 0.000 0.941 53 E CA -0.329 56.067 56.400 -0.008 0.000 0.784 53 E CB 2.559 32.219 29.700 -0.066 0.000 1.115 53 E HN 0.797 nan 8.360 nan 0.000 0.399 54 V N 0.044 119.932 119.914 -0.044 0.000 3.130 54 V HA 0.557 4.676 4.120 -0.001 0.000 0.310 54 V C -1.503 174.588 176.094 -0.006 0.000 1.158 54 V CA -0.898 61.347 62.300 -0.092 0.000 1.029 54 V CB 1.341 33.187 31.823 0.038 0.000 1.057 54 V HN 0.494 nan 8.190 nan 0.000 0.436 55 Y N 1.348 121.679 120.300 0.053 0.000 2.446 55 Y HA 0.779 5.329 4.550 -0.001 0.000 0.338 55 Y C 0.075 176.014 175.900 0.064 0.000 1.055 55 Y CA -1.630 56.557 58.100 0.146 0.000 1.101 55 Y CB 1.983 40.572 38.460 0.214 0.000 1.221 55 Y HN 0.600 nan 8.280 nan 0.000 0.460 56 I N 3.402 124.115 120.570 0.238 0.000 2.420 56 I HA 0.337 4.507 4.170 -0.001 0.000 0.282 56 I C -0.655 175.430 176.117 -0.054 0.000 1.019 56 I CA -0.670 60.617 61.300 -0.021 0.000 1.130 56 I CB 1.353 39.209 38.000 -0.239 0.000 1.262 56 I HN 0.395 nan 8.210 nan 0.000 0.454 57 K N 4.441 124.762 120.400 -0.132 0.000 2.259 57 K HA 0.449 4.768 4.320 -0.001 0.000 0.252 57 K C -0.282 176.198 176.600 -0.200 0.000 0.936 57 K CA -0.491 55.630 56.287 -0.277 0.000 0.810 57 K CB 1.963 34.153 32.500 -0.517 0.000 1.143 57 K HN 0.486 nan 8.250 nan 0.000 0.427 58 S N 2.046 117.635 115.700 -0.185 0.000 2.498 58 S HA -0.011 4.458 4.470 -0.001 0.000 0.281 58 S C 1.171 175.704 174.600 -0.112 0.000 1.265 58 S CA 0.083 58.219 58.200 -0.106 0.000 1.071 58 S CB 0.481 63.648 63.200 -0.055 0.000 0.894 58 S HN 0.745 nan 8.310 nan 0.000 0.491 59 T N 2.095 116.598 114.554 -0.085 0.000 2.951 59 T HA -0.031 4.318 4.350 -0.001 0.000 0.268 59 T C 1.431 176.092 174.700 -0.064 0.000 1.073 59 T CA 1.075 63.128 62.100 -0.079 0.000 1.134 59 T CB -0.292 68.537 68.868 -0.065 0.000 0.884 59 T HN 0.643 nan 8.240 nan 0.000 0.479 60 E N 1.949 122.118 120.200 -0.051 0.000 2.112 60 E HA -0.055 4.295 4.350 -0.001 0.000 0.190 60 E C 2.221 178.824 176.600 0.004 0.000 0.979 60 E CA 1.684 58.061 56.400 -0.039 0.000 0.814 60 E CB -0.335 29.314 29.700 -0.085 0.000 0.762 60 E HN 0.741 nan 8.360 nan 0.000 0.460 61 T N -4.689 109.877 114.554 0.020 0.000 2.985 61 T HA 0.345 4.695 4.350 -0.001 0.000 0.254 61 T C 1.533 176.212 174.700 -0.035 0.000 1.021 61 T CA 0.537 62.647 62.100 0.016 0.000 0.957 61 T CB 0.542 69.436 68.868 0.043 0.000 1.047 61 T HN 0.288 nan 8.240 nan 0.000 0.511 62 G N 1.368 110.115 108.800 -0.088 0.000 2.179 62 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.260 62 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.260 62 G C -0.066 174.693 174.900 -0.234 0.000 0.977 62 G CA 0.192 45.197 45.100 -0.157 0.000 0.641 62 G HN 0.703 nan 8.290 nan 0.000 0.533 63 Q N -0.509 119.202 119.800 -0.149 0.000 2.373 63 Q HA 0.520 4.860 4.340 -0.001 0.000 0.255 63 Q C -0.527 175.353 176.000 -0.199 0.000 0.980 63 Q CA -0.168 55.577 55.803 -0.097 0.000 0.882 63 Q CB 0.598 29.323 28.738 -0.022 0.000 1.249 63 Q HN 0.434 nan 8.270 nan 0.000 0.438 64 Y N 0.864 121.100 120.300 -0.106 0.000 2.323 64 Y HA 0.244 4.793 4.550 -0.001 0.000 0.331 64 Y C -0.008 175.818 175.900 -0.124 0.000 1.092 64 Y CA -0.912 57.115 58.100 -0.122 0.000 1.150 64 Y CB 0.709 39.060 38.460 -0.182 0.000 1.200 64 Y HN 0.502 nan 8.280 nan 0.000 0.472 65 L N 3.260 124.518 121.223 0.058 0.000 2.456 65 L HA 0.558 4.898 4.340 -0.001 0.000 0.272 65 L C -0.195 176.746 176.870 0.119 0.000 1.189 65 L CA 0.316 55.150 54.840 -0.009 0.000 0.846 65 L CB -0.115 41.869 42.059 -0.126 0.000 1.111 65 L HN 0.755 nan 8.230 nan 0.000 0.475 66 A N 6.015 128.783 122.820 -0.086 0.000 2.606 66 A HA 0.686 5.005 4.320 -0.001 0.000 0.293 66 A C -1.240 176.357 177.584 0.020 0.000 1.082 66 A CA -0.668 51.301 52.037 -0.113 0.000 0.685 66 A CB 1.320 19.927 19.000 -0.655 0.000 1.284 66 A HN 0.760 nan 8.150 nan 0.000 0.408 67 M N 2.430 122.184 119.600 0.256 0.000 2.190 67 M HA 0.425 4.904 4.480 -0.001 0.000 0.312 67 M C -0.833 175.742 176.300 0.459 0.000 0.990 67 M CA -0.593 54.935 55.300 0.379 0.000 0.927 67 M CB 1.091 33.952 32.600 0.435 0.000 1.571 67 M HN 0.954 nan 8.290 nan 0.000 0.427 68 D N 1.982 122.667 120.400 0.475 0.000 2.414 68 D HA 0.056 4.695 4.640 -0.001 0.000 0.251 68 D C 0.803 177.279 176.300 0.293 0.000 1.252 68 D CA -0.248 53.964 54.000 0.353 0.000 0.999 68 D CB 0.304 41.173 40.800 0.116 0.000 1.093 68 D HN 0.584 nan 8.370 nan 0.000 0.515 69 T N -1.713 112.988 114.554 0.245 0.000 2.897 69 T HA -0.143 4.206 4.350 -0.001 0.000 0.271 69 T C 0.506 175.337 174.700 0.218 0.000 1.084 69 T CA 1.241 63.495 62.100 0.256 0.000 1.123 69 T CB -0.457 68.525 68.868 0.189 0.000 0.865 69 T HN 0.336 nan 8.240 nan 0.000 0.496 70 D N -0.326 120.140 120.400 0.110 0.000 2.388 70 D HA 0.289 4.928 4.640 -0.001 0.000 0.221 70 D C 1.390 177.561 176.300 -0.215 0.000 1.133 70 D CA 0.615 54.621 54.000 0.010 0.000 0.831 70 D CB 0.118 40.913 40.800 -0.009 0.000 0.962 70 D HN 0.526 nan 8.370 nan 0.000 0.502 71 G N 1.029 109.674 108.800 -0.258 0.000 2.148 71 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 71 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 71 G C 0.291 175.070 174.900 -0.202 0.000 0.981 71 G CA -0.057 44.708 45.100 -0.559 0.000 0.670 71 G HN 0.339 nan 8.290 nan 0.000 0.528 72 L N 0.502 121.703 121.223 -0.038 0.000 2.312 72 L HA 0.563 4.903 4.340 -0.001 0.000 0.281 72 L C 1.111 178.087 176.870 0.176 0.000 1.070 72 L CA -0.952 53.909 54.840 0.036 0.000 0.805 72 L CB 1.160 43.236 42.059 0.028 0.000 1.174 72 L HN 0.022 nan 8.230 nan 0.000 0.434 73 L N 3.667 124.976 121.223 0.145 0.000 2.371 73 L HA 0.347 4.686 4.340 -0.001 0.000 0.272 73 L C -0.581 176.430 176.870 0.235 0.000 1.124 73 L CA -0.230 54.711 54.840 0.169 0.000 0.816 73 L CB 0.536 42.640 42.059 0.075 0.000 1.129 73 L HN 0.513 nan 8.230 nan 0.000 0.448 74 Y N 0.087 120.431 120.300 0.073 0.000 2.638 74 Y HA 0.718 5.268 4.550 -0.001 0.000 0.335 74 Y C -0.277 175.662 175.900 0.064 0.000 1.155 74 Y CA -1.505 56.627 58.100 0.053 0.000 1.046 74 Y CB 1.133 39.623 38.460 0.049 0.000 1.303 74 Y HN 0.464 nan 8.280 nan 0.000 0.460 75 G N 1.158 110.016 108.800 0.097 0.000 2.320 75 G HA2 0.439 4.399 3.960 -0.001 0.000 0.300 75 G HA3 0.439 4.399 3.960 -0.001 0.000 0.300 75 G C -1.020 173.939 174.900 0.099 0.000 1.126 75 G CA -0.468 44.636 45.100 0.007 0.000 0.896 75 G HN 0.720 nan 8.290 nan 0.000 0.436 76 S N 1.385 117.083 115.700 -0.003 0.000 2.525 76 S HA 0.239 4.709 4.470 -0.001 0.000 0.290 76 S C 1.122 175.818 174.600 0.160 0.000 1.152 76 S CA -0.692 57.593 58.200 0.142 0.000 1.072 76 S CB 1.431 64.662 63.200 0.053 0.000 1.027 76 S HN 0.563 nan 8.310 nan 0.000 0.500 77 Q N 1.713 121.599 119.800 0.144 0.000 2.311 77 Q HA 0.052 4.391 4.340 -0.001 0.000 0.203 77 Q C 0.641 176.727 176.000 0.144 0.000 0.954 77 Q CA 0.795 56.672 55.803 0.123 0.000 0.885 77 Q CB -0.025 28.761 28.738 0.080 0.000 0.963 77 Q HN 0.877 nan 8.270 nan 0.000 0.471 78 T N -1.309 113.288 114.554 0.071 0.000 2.906 78 T HA 0.490 4.839 4.350 -0.001 0.000 0.295 78 T C -2.892 171.584 174.700 -0.374 0.000 1.061 78 T CA -2.194 59.864 62.100 -0.071 0.000 1.000 78 T CB 2.640 71.476 68.868 -0.054 0.000 1.103 78 T HN -0.183 nan 8.240 nan 0.000 0.486 79 P HA 0.301 nan 4.420 nan 0.000 0.276 79 P C -1.191 175.879 177.300 -0.383 0.000 1.243 79 P CA -0.212 62.293 63.100 -0.992 0.000 0.768 79 P CB 0.469 31.400 31.700 -1.281 0.000 0.856 80 N N 1.400 119.960 118.700 -0.232 0.000 2.902 80 N HA 0.154 4.894 4.740 -0.001 0.000 0.268 80 N C 0.902 176.390 175.510 -0.036 0.000 1.450 80 N CA -0.782 52.217 53.050 -0.085 0.000 0.819 80 N CB 0.245 38.711 38.487 -0.034 0.000 1.540 80 N HN 0.164 nan 8.380 nan 0.000 0.545 81 E N -0.087 120.093 120.200 -0.034 0.000 2.333 81 E HA -0.214 4.136 4.350 -0.001 0.000 0.198 81 E C 0.226 176.770 176.600 -0.094 0.000 1.007 81 E CA 1.410 57.773 56.400 -0.062 0.000 0.845 81 E CB -0.548 29.106 29.700 -0.077 0.000 0.766 81 E HN 0.833 nan 8.360 nan 0.000 0.507 82 E N -0.287 119.887 120.200 -0.044 0.000 2.481 82 E HA 0.024 4.374 4.350 -0.001 0.000 0.195 82 E C 1.193 177.697 176.600 -0.159 0.000 1.047 82 E CA 0.564 56.942 56.400 -0.036 0.000 0.867 82 E CB -0.045 29.747 29.700 0.153 0.000 0.858 82 E HN 0.303 nan 8.360 nan 0.000 0.513 83 C N 0.709 119.944 119.300 -0.109 0.000 2.696 83 C HA 0.231 4.691 4.460 -0.001 0.000 0.264 83 C C 0.977 175.973 174.990 0.010 0.000 1.288 83 C CA -0.504 58.514 59.018 0.000 0.000 1.717 83 C CB -0.690 27.073 27.740 0.038 0.000 1.893 83 C HN 0.263 nan 8.230 nan 0.000 0.577 84 L N 1.386 122.470 121.223 -0.232 0.000 2.290 84 L HA 0.440 4.779 4.340 -0.001 0.000 0.284 84 L C -0.717 175.838 176.870 -0.524 0.000 1.078 84 L CA 0.188 54.864 54.840 -0.274 0.000 0.815 84 L CB 0.560 42.474 42.059 -0.242 0.000 1.162 84 L HN 0.152 nan 8.230 nan 0.000 0.435 85 F N 3.089 123.056 119.950 0.028 0.000 2.546 85 F HA 0.461 4.988 4.527 -0.001 0.000 0.320 85 F C -0.113 175.739 175.800 0.087 0.000 1.076 85 F CA -0.698 57.356 58.000 0.090 0.000 0.928 85 F CB 1.687 40.792 39.000 0.176 0.000 1.189 85 F HN 0.144 nan 8.300 nan 0.000 0.465 86 L N 2.383 123.756 121.223 0.251 0.000 2.261 86 L HA 0.309 4.648 4.340 -0.001 0.000 0.289 86 L C 0.061 177.005 176.870 0.124 0.000 1.059 86 L CA -0.246 54.684 54.840 0.150 0.000 0.816 86 L CB 0.777 42.897 42.059 0.101 0.000 1.191 86 L HN 0.642 nan 8.230 nan 0.000 0.431 87 E N 5.241 125.488 120.200 0.079 0.000 2.152 87 E HA 0.281 4.630 4.350 -0.001 0.000 0.285 87 E C -0.773 175.749 176.600 -0.128 0.000 1.043 87 E CA -0.649 55.676 56.400 -0.124 0.000 0.839 87 E CB 0.653 30.383 29.700 0.051 0.000 1.069 87 E HN 0.437 nan 8.360 nan 0.000 0.399 88 R N 3.155 123.559 120.500 -0.160 0.000 2.837 88 R HA 0.385 4.725 4.340 -0.001 0.000 0.271 88 R C -0.698 175.583 176.300 -0.032 0.000 0.993 88 R CA -1.148 54.916 56.100 -0.060 0.000 0.931 88 R CB 1.086 31.421 30.300 0.058 0.000 1.206 88 R HN 0.517 nan 8.270 nan 0.000 0.474 89 L N 1.131 122.351 121.223 -0.004 0.000 2.436 89 L HA 0.332 4.672 4.340 -0.001 0.000 0.265 89 L C -0.308 176.625 176.870 0.105 0.000 1.168 89 L CA 0.365 55.226 54.840 0.035 0.000 0.815 89 L CB 0.623 42.692 42.059 0.017 0.000 1.109 89 L HN 0.597 nan 8.230 nan 0.000 0.462 90 E N 1.899 122.192 120.200 0.155 0.000 2.343 90 E HA 0.309 4.658 4.350 -0.001 0.000 0.278 90 E C -0.857 175.889 176.600 0.244 0.000 0.910 90 E CA -0.294 56.225 56.400 0.199 0.000 0.757 90 E CB 1.182 31.011 29.700 0.215 0.000 1.218 90 E HN 0.600 nan 8.360 nan 0.000 0.435 91 E N 2.519 122.836 120.200 0.196 0.000 2.494 91 E HA -0.341 4.009 4.350 -0.001 0.000 0.249 91 E C -0.627 176.083 176.600 0.183 0.000 1.184 91 E CA 0.811 57.330 56.400 0.198 0.000 0.727 91 E CB -1.566 28.301 29.700 0.279 0.000 1.281 91 E HN 0.776 nan 8.360 nan 0.000 0.405 92 N N -2.210 116.572 118.700 0.137 0.000 2.681 92 N HA -0.285 4.454 4.740 -0.001 0.000 0.250 92 N C 0.344 175.936 175.510 0.137 0.000 1.133 92 N CA 1.714 54.826 53.050 0.103 0.000 0.732 92 N CB -0.812 37.717 38.487 0.069 0.000 1.107 92 N HN 0.654 nan 8.380 nan 0.000 0.559 93 H N -2.565 116.505 119.070 0.000 0.000 1.829 93 H HA 0.254 4.810 4.556 -0.001 0.000 0.154 93 H C -0.178 175.065 175.328 -0.141 0.000 0.995 93 H CA 0.188 56.151 56.048 -0.142 0.000 0.966 93 H CB 0.211 29.766 29.762 -0.344 0.000 0.844 93 H HN 0.146 nan 8.280 nan 0.000 0.340 94 Y N 0.944 121.246 120.300 0.002 0.000 2.240 94 Y HA 0.331 4.881 4.550 -0.001 0.000 0.341 94 Y C 0.253 176.158 175.900 0.008 0.000 1.326 94 Y CA -0.363 57.719 58.100 -0.030 0.000 1.569 94 Y CB 0.315 38.813 38.460 0.064 0.000 1.426 94 Y HN 0.204 nan 8.280 nan 0.000 0.587 95 N N -0.431 118.429 118.700 0.267 0.000 2.362 95 N HA 0.435 5.175 4.740 -0.001 0.000 0.298 95 N C -1.098 174.493 175.510 0.135 0.000 1.048 95 N CA -0.677 52.437 53.050 0.106 0.000 0.858 95 N CB 1.613 40.167 38.487 0.111 0.000 1.218 95 N HN 0.621 nan 8.380 nan 0.000 0.488 96 T N -1.425 113.087 114.554 -0.069 0.000 2.908 96 T HA 0.618 4.967 4.350 -0.001 0.000 0.290 96 T C -1.166 173.351 174.700 -0.305 0.000 1.034 96 T CA -0.601 61.554 62.100 0.092 0.000 1.010 96 T CB 0.953 69.986 68.868 0.276 0.000 1.068 96 T HN 0.267 nan 8.240 nan 0.000 0.481 97 Y N 0.760 121.222 120.300 0.270 0.000 2.332 97 Y HA 0.584 5.133 4.550 -0.001 0.000 0.326 97 Y C -0.665 175.378 175.900 0.238 0.000 0.978 97 Y CA -1.258 56.935 58.100 0.155 0.000 1.205 97 Y CB 1.064 39.437 38.460 -0.146 0.000 1.131 97 Y HN 0.542 nan 8.280 nan 0.000 0.462 98 I N 1.757 122.486 120.570 0.267 0.000 2.392 98 I HA 0.254 4.424 4.170 -0.001 0.000 0.295 98 I C 0.456 176.723 176.117 0.250 0.000 0.985 98 I CA -0.477 60.855 61.300 0.053 0.000 1.221 98 I CB 1.825 39.687 38.000 -0.230 0.000 1.366 98 I HN 0.495 nan 8.210 nan 0.000 0.467 99 S N 5.162 121.005 115.700 0.239 0.000 2.515 99 S HA 0.013 4.482 4.470 -0.001 0.000 0.285 99 S C 1.313 175.866 174.600 -0.078 0.000 1.265 99 S CA -0.054 58.188 58.200 0.070 0.000 1.079 99 S CB 0.164 63.513 63.200 0.248 0.000 0.877 99 S HN 0.740 nan 8.310 nan 0.000 0.493 100 K N 4.422 124.702 120.400 -0.201 0.000 2.057 100 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 100 K C 2.092 178.571 176.600 -0.201 0.000 1.050 100 K CA 1.464 57.654 56.287 -0.162 0.000 0.935 100 K CB -0.226 32.172 32.500 -0.169 0.000 0.715 100 K HN 0.716 nan 8.250 nan 0.000 0.439 101 K N -0.266 119.975 120.400 -0.265 0.000 2.103 101 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 101 K C 0.870 177.116 176.600 -0.589 0.000 1.048 101 K CA 1.458 57.502 56.287 -0.406 0.000 0.930 101 K CB 0.029 32.248 32.500 -0.468 0.000 0.716 101 K HN 0.348 nan 8.250 nan 0.000 0.444 102 H N -0.959 117.965 119.070 -0.242 0.000 2.469 102 H HA 0.255 4.810 4.556 -0.001 0.000 0.286 102 H C 1.183 176.284 175.328 -0.378 0.000 1.106 102 H CA 0.383 56.169 56.048 -0.436 0.000 1.055 102 H CB 0.768 30.081 29.762 -0.749 0.000 1.618 102 H HN 0.285 nan 8.280 nan 0.000 0.559 103 A N 1.801 124.513 122.820 -0.180 0.000 1.927 103 A HA -0.244 4.075 4.320 -0.001 0.000 0.220 103 A C 2.364 179.868 177.584 -0.133 0.000 1.185 103 A CA 1.934 53.886 52.037 -0.142 0.000 0.639 103 A CB -0.112 18.828 19.000 -0.099 0.000 0.820 103 A HN 0.464 nan 8.150 nan 0.000 0.451 104 E N 0.727 120.843 120.200 -0.140 0.000 2.265 104 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 104 E C 1.223 177.761 176.600 -0.103 0.000 0.996 104 E CA 1.557 57.898 56.400 -0.098 0.000 0.832 104 E CB -0.424 29.218 29.700 -0.097 0.000 0.756 104 E HN 0.700 nan 8.360 nan 0.000 0.491 105 K N 0.307 120.574 120.400 -0.221 0.000 2.404 105 K HA 0.074 4.394 4.320 -0.001 0.000 0.194 105 K C -0.269 176.315 176.600 -0.027 0.000 1.023 105 K CA 0.120 56.275 56.287 -0.220 0.000 1.094 105 K CB 0.029 32.130 32.500 -0.664 0.000 0.841 105 K HN -0.033 nan 8.250 nan 0.000 0.523 106 N N 0.544 119.206 118.700 -0.062 0.000 2.738 106 N HA -0.151 4.589 4.740 -0.001 0.000 0.249 106 N C -1.632 173.937 175.510 0.099 0.000 1.047 106 N CA 0.713 53.723 53.050 -0.066 0.000 0.707 106 N CB -1.226 37.364 38.487 0.172 0.000 0.937 106 N HN 0.242 nan 8.380 nan 0.000 0.545 107 W N 0.652 121.839 121.300 -0.188 0.000 2.331 107 W HA 0.508 5.167 4.660 -0.001 0.000 0.306 107 W C 0.397 176.838 176.519 -0.129 0.000 1.162 107 W CA -0.557 56.764 57.345 -0.039 0.000 1.232 107 W CB -0.219 29.253 29.460 0.021 0.000 1.235 107 W HN -0.010 nan 8.180 nan 0.000 0.479 108 F N 1.257 121.351 119.950 0.240 0.000 2.483 108 F HA 0.513 5.039 4.527 -0.001 0.000 0.329 108 F C 0.315 176.234 175.800 0.199 0.000 1.064 108 F CA -1.440 56.677 58.000 0.195 0.000 0.986 108 F CB 0.617 39.669 39.000 0.087 0.000 1.218 108 F HN -0.271 nan 8.300 nan 0.000 0.484 109 V N 1.507 121.673 119.914 0.420 0.000 2.488 109 V HA 0.698 4.818 4.120 -0.001 0.000 0.277 109 V C 0.318 176.708 176.094 0.492 0.000 1.046 109 V CA -0.065 62.390 62.300 0.258 0.000 0.986 109 V CB 0.490 32.258 31.823 -0.092 0.000 0.989 109 V HN 0.904 nan 8.190 nan 0.000 0.475 110 G N 4.359 113.385 108.800 0.376 0.000 2.673 110 G HA2 0.650 4.610 3.960 -0.001 0.000 0.292 110 G HA3 0.650 4.610 3.960 -0.001 0.000 0.292 110 G C -1.779 173.199 174.900 0.129 0.000 1.450 110 G CA -0.733 44.540 45.100 0.290 0.000 0.837 110 G HN 0.556 nan 8.290 nan 0.000 0.505 111 L N 0.601 121.786 121.223 -0.063 0.000 2.362 111 L HA 0.539 4.878 4.340 -0.001 0.000 0.271 111 L C 0.318 177.073 176.870 -0.192 0.000 1.002 111 L CA -1.014 53.753 54.840 -0.123 0.000 0.818 111 L CB 2.448 44.408 42.059 -0.165 0.000 1.298 111 L HN 0.423 nan 8.230 nan 0.000 0.420 112 K N 0.944 121.243 120.400 -0.168 0.000 2.102 112 K HA 0.229 4.549 4.320 -0.001 0.000 0.244 112 K C 0.666 177.177 176.600 -0.150 0.000 1.021 112 K CA -0.554 55.643 56.287 -0.150 0.000 0.913 112 K CB 0.971 33.401 32.500 -0.117 0.000 1.062 112 K HN 0.410 nan 8.250 nan 0.000 0.485 113 K N 0.991 121.332 120.400 -0.099 0.000 2.211 113 K HA -0.173 4.147 4.320 -0.001 0.000 0.204 113 K C 1.221 177.844 176.600 0.039 0.000 1.047 113 K CA 1.651 57.917 56.287 -0.036 0.000 0.935 113 K CB -0.150 32.327 32.500 -0.039 0.000 0.728 113 K HN 0.504 nan 8.250 nan 0.000 0.452 114 N N -0.478 118.196 118.700 -0.044 0.000 2.383 114 N HA 0.004 4.744 4.740 -0.001 0.000 0.192 114 N C 0.913 176.287 175.510 -0.226 0.000 1.141 114 N CA 0.898 53.926 53.050 -0.035 0.000 0.851 114 N CB 0.582 39.046 38.487 -0.038 0.000 0.976 114 N HN 0.215 nan 8.380 nan 0.000 0.465 115 G N -0.401 108.044 108.800 -0.592 0.000 2.176 115 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.253 115 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.253 115 G C 0.070 174.728 174.900 -0.404 0.000 0.979 115 G CA 0.437 44.919 45.100 -1.030 0.000 0.641 115 G HN 0.878 nan 8.290 nan 0.000 0.530 116 S N -0.588 114.972 115.700 -0.234 0.000 2.601 116 S HA 0.590 5.059 4.470 -0.001 0.000 0.271 116 S C 0.766 175.305 174.600 -0.102 0.000 1.305 116 S CA -0.134 57.989 58.200 -0.128 0.000 1.022 116 S CB 1.608 64.754 63.200 -0.089 0.000 0.940 116 S HN 0.820 nan 8.310 nan 0.000 0.525 117 C N 2.812 122.079 119.300 -0.055 0.000 2.652 117 C HA 0.348 4.808 4.460 -0.001 0.000 0.412 117 C C 1.051 176.019 174.990 -0.037 0.000 1.294 117 C CA -0.488 58.518 59.018 -0.021 0.000 2.127 117 C CB -0.552 27.190 27.740 0.004 0.000 2.691 117 C HN 0.818 nan 8.230 nan 0.000 0.615 118 K N 1.587 121.970 120.400 -0.028 0.000 2.143 118 K HA 0.353 4.673 4.320 -0.001 0.000 0.272 118 K C 0.163 176.721 176.600 -0.070 0.000 1.001 118 K CA -0.350 55.904 56.287 -0.056 0.000 0.915 118 K CB 0.848 33.312 32.500 -0.060 0.000 1.047 118 K HN 0.596 nan 8.250 nan 0.000 0.458 119 R N 0.948 121.376 120.500 -0.120 0.000 2.390 119 R HA 0.058 4.398 4.340 -0.001 0.000 0.291 119 R C 1.305 177.407 176.300 -0.331 0.000 1.070 119 R CA 0.204 56.181 56.100 -0.205 0.000 1.014 119 R CB 0.773 30.948 30.300 -0.208 0.000 1.007 119 R HN 0.903 nan 8.270 nan 0.000 0.466 120 G N 4.919 113.396 108.800 -0.539 0.000 2.703 120 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.222 120 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.222 120 G C -1.054 173.255 174.900 -0.986 0.000 1.183 120 G CA 0.691 45.264 45.100 -0.878 0.000 0.775 120 G HN 0.592 nan 8.290 nan 0.000 0.615 121 P HA -0.036 nan 4.420 nan 0.000 0.221 121 P C 1.589 178.842 177.300 -0.079 0.000 1.145 121 P CA 0.797 63.696 63.100 -0.335 0.000 0.795 121 P CB 0.118 31.700 31.700 -0.197 0.000 0.775 122 R N -0.858 119.562 120.500 -0.132 0.000 2.310 122 R HA 0.148 4.488 4.340 -0.001 0.000 0.202 122 R C 0.974 177.256 176.300 -0.031 0.000 0.933 122 R CA 0.447 56.524 56.100 -0.038 0.000 1.054 122 R CB -1.380 28.876 30.300 -0.073 0.000 0.985 122 R HN 0.296 nan 8.270 nan 0.000 0.489 123 T N -0.613 113.937 114.554 -0.006 0.000 2.952 123 T HA 0.580 4.930 4.350 -0.001 0.000 0.286 123 T C -0.052 174.714 174.700 0.110 0.000 1.024 123 T CA -0.618 61.455 62.100 -0.047 0.000 1.029 123 T CB 2.017 70.957 68.868 0.120 0.000 1.094 123 T HN 0.433 nan 8.240 nan 0.000 0.515 124 H N -1.144 117.941 119.070 0.026 0.000 2.969 124 H HA 0.215 4.770 4.556 -0.001 0.000 0.304 124 H C -1.720 173.449 175.328 -0.265 0.000 1.400 124 H CA -0.986 55.105 56.048 0.072 0.000 1.182 124 H CB -0.110 29.733 29.762 0.136 0.000 1.865 124 H HN 0.561 nan 8.280 nan 0.000 0.512 125 Y N 0.544 120.904 120.300 0.100 0.000 2.702 125 Y HA 0.251 4.800 4.550 -0.001 0.000 0.336 125 Y C 1.850 177.775 175.900 0.042 0.000 1.235 125 Y CA 2.798 60.868 58.100 -0.050 0.000 1.492 125 Y CB 0.318 38.869 38.460 0.152 0.000 1.308 125 Y HN 1.055 nan 8.280 nan 0.000 0.589 126 G N 1.392 110.270 108.800 0.129 0.000 2.213 126 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.236 126 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.236 126 G C 0.119 175.005 174.900 -0.022 0.000 0.991 126 G CA -0.133 45.017 45.100 0.083 0.000 0.629 126 G HN 0.556 nan 8.290 nan 0.000 0.517 127 Q N -0.089 119.612 119.800 -0.165 0.000 2.312 127 Q HA 0.543 4.882 4.340 -0.001 0.000 0.236 127 Q C 0.974 176.814 176.000 -0.266 0.000 0.965 127 Q CA -0.617 55.039 55.803 -0.245 0.000 0.894 127 Q CB 0.771 29.261 28.738 -0.415 0.000 1.225 127 Q HN 0.029 nan 8.270 nan 0.000 0.478 128 K N 0.557 120.806 120.400 -0.252 0.000 2.243 128 K HA 0.031 4.351 4.320 -0.001 0.000 0.201 128 K C 1.678 178.054 176.600 -0.373 0.000 1.051 128 K CA 0.819 56.923 56.287 -0.304 0.000 0.970 128 K CB -0.211 32.145 32.500 -0.240 0.000 0.755 128 K HN 0.661 nan 8.250 nan 0.000 0.465 129 A N 2.028 124.649 122.820 -0.332 0.000 2.024 129 A HA -0.116 4.203 4.320 -0.001 0.000 0.220 129 A C 2.007 179.361 177.584 -0.383 0.000 1.164 129 A CA 1.289 53.119 52.037 -0.345 0.000 0.643 129 A CB -0.724 18.123 19.000 -0.254 0.000 0.806 129 A HN 0.448 nan 8.150 nan 0.000 0.451 130 I N -3.195 117.168 120.570 -0.345 0.000 3.793 130 I HA 0.283 4.453 4.170 -0.001 0.000 0.315 130 I C -0.218 175.782 176.117 -0.195 0.000 1.275 130 I CA -0.129 61.053 61.300 -0.197 0.000 1.214 130 I CB -0.101 37.679 38.000 -0.366 0.000 1.018 130 I HN -0.006 nan 8.210 nan 0.000 0.439 131 L N 1.990 122.939 121.223 -0.456 0.000 2.278 131 L HA 0.323 4.663 4.340 -0.001 0.000 0.287 131 L C -1.129 175.461 176.870 -0.467 0.000 1.072 131 L CA -0.163 54.416 54.840 -0.435 0.000 0.819 131 L CB 0.182 41.747 42.059 -0.823 0.000 1.176 131 L HN 0.196 nan 8.230 nan 0.000 0.435 132 W N 4.387 125.754 121.300 0.112 0.000 2.706 132 W HA 0.685 5.345 4.660 -0.001 0.000 0.346 132 W C -0.692 176.011 176.519 0.307 0.000 1.071 132 W CA -0.444 57.028 57.345 0.212 0.000 1.206 132 W CB 1.456 31.084 29.460 0.280 0.000 1.413 132 W HN 0.187 nan 8.180 nan 0.000 0.542 133 L N 4.705 126.263 121.223 0.559 0.000 2.372 133 L HA 0.433 4.772 4.340 -0.001 0.000 0.274 133 L C -2.208 174.882 176.870 0.368 0.000 0.988 133 L CA -2.101 52.966 54.840 0.378 0.000 0.833 133 L CB 2.203 44.466 42.059 0.341 0.000 1.236 133 L HN 0.017 nan 8.230 nan 0.000 0.410 134 P HA 0.304 nan 4.420 nan 0.000 0.280 134 P C -1.212 176.185 177.300 0.163 0.000 1.244 134 P CA -0.182 63.047 63.100 0.215 0.000 0.784 134 P CB 1.399 33.194 31.700 0.159 0.000 0.913 135 L N 4.657 125.983 121.223 0.172 0.000 2.388 135 L HA 0.508 4.847 4.340 -0.001 0.000 0.264 135 L C -2.436 174.477 176.870 0.071 0.000 0.998 135 L CA -2.916 51.995 54.840 0.119 0.000 0.817 135 L CB 2.359 44.518 42.059 0.167 0.000 1.338 135 L HN 0.110 nan 8.230 nan 0.000 0.414 136 P HA 0.030 nan 4.420 nan 0.000 0.269 136 P C -0.401 176.891 177.300 -0.012 0.000 1.215 136 P CA -0.308 62.798 63.100 0.009 0.000 0.780 136 P CB 0.579 32.279 31.700 0.000 0.000 0.898 137 V N 0.000 119.899 119.914 -0.024 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.269 62.300 -0.053 0.000 1.235 137 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556