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 2a13_1_A DATA FIRST_RESID 14 DATA SEQUENCE PPVHPFVAPL SYLLGTWRGQ GEGEYPTIPS FRYGEEIRFS HSGKPVIAYT DATA SEQUENCE QKTWKLESGA PXHAESGYFR PRPDGSIEVV IAQSTGLVEV QKGTYNVDEQ DATA SEQUENCE SIKLKSDLVG NASKVKEISR EFELVDGKLS YVVRXSTTTN PLQPHLKAIL DATA SEQUENCE DKL 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.379 177.300 0.131 0.000 1.155 14 P CA 0.000 63.128 63.100 0.046 0.000 0.800 14 P CB 0.000 31.724 31.700 0.040 0.000 0.726 15 P HA 0.172 nan 4.420 nan 0.000 0.272 15 P C -0.505 176.891 177.300 0.161 0.000 1.223 15 P CA -0.170 62.996 63.100 0.111 0.000 0.784 15 P CB 0.478 32.203 31.700 0.041 0.000 0.923 16 V N 3.387 123.334 119.914 0.056 0.000 2.529 16 V HA -0.046 4.074 4.120 -0.000 0.000 0.292 16 V C 1.295 177.365 176.094 -0.039 0.000 1.028 16 V CA -0.032 62.184 62.300 -0.139 0.000 1.074 16 V CB -0.651 31.044 31.823 -0.214 0.000 0.958 16 V HN 0.631 nan 8.190 nan 0.000 0.481 17 H N 8.488 127.493 119.070 -0.108 0.000 2.897 17 H HA 0.071 4.627 4.556 -0.000 0.000 0.347 17 H C -1.600 173.697 175.328 -0.053 0.000 1.068 17 H CA -1.405 54.592 56.048 -0.085 0.000 1.426 17 H CB 1.736 31.439 29.762 -0.099 0.000 1.410 17 H HN 0.387 nan 8.280 nan 0.000 0.597 18 P HA -0.160 nan 4.420 nan 0.000 0.219 18 P C 1.234 178.777 177.300 0.405 0.000 1.146 18 P CA 1.057 64.202 63.100 0.075 0.000 0.808 18 P CB -0.005 31.688 31.700 -0.012 0.000 0.779 19 F N -1.327 118.857 119.950 0.389 0.000 2.367 19 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 19 F C 2.244 178.076 175.800 0.053 0.000 1.094 19 F CA 0.149 58.271 58.000 0.204 0.000 1.409 19 F CB -1.481 37.604 39.000 0.140 0.000 1.064 19 F HN -0.207 nan 8.300 nan 0.000 0.528 20 V N -0.448 119.595 119.914 0.215 0.000 2.878 20 V HA -0.043 4.077 4.120 -0.000 0.000 0.250 20 V C 2.553 178.602 176.094 -0.076 0.000 1.075 20 V CA 1.054 63.352 62.300 -0.004 0.000 1.096 20 V CB -0.975 30.808 31.823 -0.067 0.000 0.724 20 V HN 0.245 nan 8.190 nan 0.000 0.467 21 A N 1.091 123.905 122.820 -0.009 0.000 1.927 21 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 21 A C 0.469 178.039 177.584 -0.023 0.000 1.185 21 A CA 2.332 54.355 52.037 -0.024 0.000 0.639 21 A CB -1.916 17.096 19.000 0.020 0.000 0.820 21 A HN 0.544 nan 8.150 nan 0.000 0.451 22 P HA -0.049 nan 4.420 nan 0.000 0.222 22 P C 0.716 177.974 177.300 -0.071 0.000 1.147 22 P CA 0.795 63.903 63.100 0.013 0.000 0.790 22 P CB -0.025 31.722 31.700 0.079 0.000 0.780 23 L N -1.102 119.956 121.223 -0.274 0.000 2.818 23 L HA 0.150 4.490 4.340 -0.000 0.000 0.243 23 L C 1.779 178.302 176.870 -0.578 0.000 1.185 23 L CA 0.167 54.675 54.840 -0.553 0.000 0.988 23 L CB -0.470 41.202 42.059 -0.645 0.000 1.292 23 L HN 0.021 nan 8.230 nan 0.000 0.519 24 S N -0.330 115.214 115.700 -0.261 0.000 2.442 24 S HA -0.256 4.214 4.470 -0.000 0.000 0.236 24 S C 1.967 176.498 174.600 -0.116 0.000 1.007 24 S CA 1.028 59.124 58.200 -0.173 0.000 0.965 24 S CB -0.643 62.517 63.200 -0.067 0.000 0.773 24 S HN 0.655 nan 8.310 nan 0.000 0.504 25 Y N 1.328 121.614 120.300 -0.024 0.000 2.384 25 Y HA 0.152 4.702 4.550 -0.000 0.000 0.289 25 Y C 1.736 177.728 175.900 0.154 0.000 1.152 25 Y CA 0.374 58.508 58.100 0.057 0.000 1.258 25 Y CB -0.759 37.734 38.460 0.055 0.000 0.979 25 Y HN 0.216 nan 8.280 nan 0.000 0.549 26 L N 0.413 121.371 121.223 -0.441 0.000 2.240 26 L HA 0.035 4.375 4.340 -0.000 0.000 0.211 26 L C 0.809 177.783 176.870 0.174 0.000 1.106 26 L CA 0.071 54.721 54.840 -0.317 0.000 0.793 26 L CB -0.275 41.053 42.059 -1.219 0.000 0.927 26 L HN 0.162 nan 8.230 nan 0.000 0.446 27 L N 0.622 121.878 121.223 0.055 0.000 2.513 27 L HA 0.309 4.648 4.340 -0.000 0.000 0.272 27 L C 0.711 177.681 176.870 0.166 0.000 1.187 27 L CA 0.402 55.333 54.840 0.151 0.000 0.895 27 L CB -0.082 42.027 42.059 0.084 0.000 1.147 27 L HN 0.233 nan 8.230 nan 0.000 0.483 28 G N 2.370 111.281 108.800 0.185 0.000 2.315 28 G HA2 0.000 3.960 3.960 -0.000 0.000 0.296 28 G HA3 0.000 3.960 3.960 -0.000 0.000 0.296 28 G C -1.008 173.917 174.900 0.040 0.000 1.289 28 G CA -0.810 44.301 45.100 0.019 0.000 0.996 28 G HN 0.449 nan 8.290 nan 0.000 0.487 29 T N 0.113 114.582 114.554 -0.142 0.000 2.856 29 T HA 0.686 5.036 4.350 -0.000 0.000 0.283 29 T C -1.295 173.286 174.700 -0.199 0.000 1.008 29 T CA -0.018 62.063 62.100 -0.031 0.000 0.997 29 T CB 1.434 70.300 68.868 -0.002 0.000 0.992 29 T HN 0.551 nan 8.240 nan 0.000 0.454 30 W N 1.327 122.697 121.300 0.116 0.000 2.915 30 W HA 0.724 5.384 4.660 -0.000 0.000 0.337 30 W C 0.013 176.625 176.519 0.155 0.000 1.102 30 W CA -0.969 56.463 57.345 0.145 0.000 1.224 30 W CB 1.557 31.134 29.460 0.194 0.000 1.416 30 W HN 0.391 nan 8.180 nan 0.000 0.503 31 R N 1.484 122.203 120.500 0.365 0.000 2.604 31 R HA 0.774 5.113 4.340 -0.000 0.000 0.281 31 R C -0.190 176.266 176.300 0.260 0.000 1.020 31 R CA -0.344 55.949 56.100 0.322 0.000 0.899 31 R CB 1.764 32.242 30.300 0.295 0.000 1.205 31 R HN 0.790 nan 8.270 nan 0.000 0.450 32 G N 1.827 110.748 108.800 0.202 0.000 2.635 32 G HA2 0.241 4.201 3.960 -0.000 0.000 0.194 32 G HA3 0.241 4.201 3.960 -0.000 0.000 0.194 32 G C -1.830 173.051 174.900 -0.032 0.000 1.198 32 G CA -0.481 44.677 45.100 0.097 0.000 0.972 32 G HN 0.575 nan 8.290 nan 0.000 0.520 33 Q N -1.213 118.506 119.800 -0.134 0.000 2.511 33 Q HA 0.713 5.053 4.340 -0.000 0.000 0.289 33 Q C -0.592 175.120 176.000 -0.479 0.000 1.021 33 Q CA -0.804 54.810 55.803 -0.314 0.000 0.785 33 Q CB 2.060 30.653 28.738 -0.241 0.000 1.472 33 Q HN 1.380 nan 8.270 nan 0.000 0.411 34 G N 0.293 108.551 108.800 -0.904 0.000 2.788 34 G HA2 0.636 4.596 3.960 -0.000 0.000 0.293 34 G HA3 0.636 4.596 3.960 -0.000 0.000 0.293 34 G C -1.657 172.600 174.900 -1.071 0.000 1.392 34 G CA -0.714 43.747 45.100 -1.065 0.000 0.810 34 G HN 0.577 nan 8.290 nan 0.000 0.508 35 E N -1.375 118.428 120.200 -0.662 0.000 2.314 35 E HA 0.571 4.921 4.350 -0.000 0.000 0.272 35 E C -0.567 175.814 176.600 -0.365 0.000 0.884 35 E CA -0.918 55.217 56.400 -0.441 0.000 0.753 35 E CB 2.632 32.150 29.700 -0.303 0.000 1.213 35 E HN 0.716 nan 8.360 nan 0.000 0.432 36 G N 1.552 109.905 108.800 -0.744 0.000 2.519 36 G HA2 0.671 4.631 3.960 -0.000 0.000 0.307 36 G HA3 0.671 4.631 3.960 -0.000 0.000 0.307 36 G C -1.147 173.458 174.900 -0.493 0.000 1.266 36 G CA -0.528 44.061 45.100 -0.851 0.000 0.970 36 G HN 0.578 nan 8.290 nan 0.000 0.481 37 E N -0.663 119.513 120.200 -0.039 0.000 2.401 37 E HA 0.648 4.998 4.350 -0.000 0.000 0.280 37 E C -2.257 174.613 176.600 0.449 0.000 1.039 37 E CA -1.051 55.459 56.400 0.183 0.000 0.814 37 E CB 2.237 31.980 29.700 0.073 0.000 1.275 37 E HN 0.484 nan 8.360 nan 0.000 0.448 38 Y N 0.541 120.950 120.300 0.181 0.000 2.583 38 Y HA 0.236 4.786 4.550 -0.000 0.000 0.330 38 Y C -2.346 173.600 175.900 0.076 0.000 1.185 38 Y CA -1.570 56.604 58.100 0.125 0.000 1.107 38 Y CB 1.903 40.420 38.460 0.095 0.000 1.344 38 Y HN 0.450 nan 8.280 nan 0.000 0.463 39 P HA -0.224 nan 4.420 nan 0.000 0.220 39 P C 1.206 178.523 177.300 0.028 0.000 1.155 39 P CA 3.239 66.274 63.100 -0.109 0.000 0.880 39 P CB 0.041 31.609 31.700 -0.221 0.000 0.790 40 T N -3.542 111.084 114.554 0.121 0.000 3.035 40 T HA 0.096 4.446 4.350 -0.000 0.000 0.259 40 T C 1.040 175.814 174.700 0.122 0.000 1.078 40 T CA 0.046 62.216 62.100 0.117 0.000 1.132 40 T CB -0.827 68.120 68.868 0.131 0.000 0.900 40 T HN 0.175 nan 8.240 nan 0.000 0.480 41 I N -0.129 120.546 120.570 0.176 0.000 2.707 41 I HA 0.686 4.856 4.170 -0.000 0.000 0.309 41 I C -2.770 173.456 176.117 0.182 0.000 1.001 41 I CA -3.177 58.227 61.300 0.173 0.000 1.129 41 I CB 1.316 39.446 38.000 0.217 0.000 1.308 41 I HN -0.234 nan 8.210 nan 0.000 0.466 42 P HA 0.154 nan 4.420 nan 0.000 0.277 42 P C -0.429 177.028 177.300 0.263 0.000 1.240 42 P CA -0.276 62.924 63.100 0.167 0.000 0.798 42 P CB 1.223 32.998 31.700 0.126 0.000 0.979 43 S N 2.027 117.846 115.700 0.199 0.000 2.579 43 S HA 0.532 5.002 4.470 -0.000 0.000 0.275 43 S C -0.230 174.525 174.600 0.259 0.000 1.345 43 S CA -0.285 58.021 58.200 0.176 0.000 1.031 43 S CB -0.484 62.747 63.200 0.052 0.000 0.892 43 S HN 0.447 nan 8.310 nan 0.000 0.529 44 F N -0.947 119.050 119.950 0.078 0.000 2.662 44 F HA 0.780 5.307 4.527 -0.000 0.000 0.312 44 F C -0.658 175.194 175.800 0.087 0.000 1.113 44 F CA -1.427 56.623 58.000 0.083 0.000 0.951 44 F CB 1.305 40.367 39.000 0.103 0.000 1.344 44 F HN 0.592 nan 8.300 nan 0.000 0.462 45 R N 0.905 121.531 120.500 0.210 0.000 2.832 45 R HA 0.709 5.049 4.340 -0.000 0.000 0.271 45 R C -1.864 174.571 176.300 0.225 0.000 0.996 45 R CA -1.149 54.972 56.100 0.035 0.000 0.977 45 R CB 2.469 32.741 30.300 -0.047 0.000 1.168 45 R HN 0.900 nan 8.270 nan 0.000 0.482 46 Y N -2.567 117.712 120.300 -0.034 0.000 2.581 46 Y HA 0.661 5.211 4.550 -0.000 0.000 0.337 46 Y C -0.458 175.246 175.900 -0.327 0.000 1.108 46 Y CA -1.430 56.602 58.100 -0.112 0.000 1.033 46 Y CB 0.959 39.411 38.460 -0.014 0.000 1.318 46 Y HN 0.668 nan 8.280 nan 0.000 0.459 47 G N 0.546 108.996 108.800 -0.583 0.000 2.451 47 G HA2 0.526 4.486 3.960 -0.000 0.000 0.303 47 G HA3 0.526 4.486 3.960 -0.000 0.000 0.303 47 G C -1.563 172.524 174.900 -1.354 0.000 1.166 47 G CA -0.665 43.753 45.100 -1.137 0.000 0.884 47 G HN 0.848 nan 8.290 nan 0.000 0.514 48 E N -0.462 119.166 120.200 -0.954 0.000 2.343 48 E HA 0.401 4.751 4.350 -0.000 0.000 0.278 48 E C -1.473 175.152 176.600 0.042 0.000 0.910 48 E CA -0.614 55.564 56.400 -0.371 0.000 0.757 48 E CB 2.387 32.143 29.700 0.093 0.000 1.218 48 E HN 0.475 nan 8.360 nan 0.000 0.435 49 E N 4.300 124.674 120.200 0.289 0.000 2.272 49 E HA 0.497 4.847 4.350 -0.000 0.000 0.269 49 E C -1.350 175.377 176.600 0.212 0.000 0.877 49 E CA -0.645 55.976 56.400 0.368 0.000 0.755 49 E CB 1.362 31.342 29.700 0.466 0.000 1.192 49 E HN 0.454 nan 8.360 nan 0.000 0.422 50 I N 3.366 124.062 120.570 0.209 0.000 2.582 50 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 50 I C -0.455 175.708 176.117 0.077 0.000 1.066 50 I CA -0.836 60.491 61.300 0.045 0.000 1.053 50 I CB 2.173 40.205 38.000 0.054 0.000 1.241 50 I HN 0.378 nan 8.210 nan 0.000 0.421 51 R N 5.181 125.601 120.500 -0.135 0.000 2.494 51 R HA 0.623 4.963 4.340 -0.000 0.000 0.305 51 R C -1.926 174.240 176.300 -0.224 0.000 0.959 51 R CA -0.443 55.625 56.100 -0.053 0.000 0.864 51 R CB 1.263 31.541 30.300 -0.037 0.000 1.159 51 R HN 0.372 nan 8.270 nan 0.000 0.446 52 F N 2.371 122.389 119.950 0.115 0.000 2.458 52 F HA 0.451 4.978 4.527 0.000 0.000 0.336 52 F C 0.191 176.017 175.800 0.044 0.000 1.114 52 F CA -0.132 57.882 58.000 0.024 0.000 0.987 52 F CB 2.212 41.189 39.000 -0.038 0.000 1.130 52 F HN 0.617 nan 8.300 nan 0.000 0.458 53 S N 1.646 117.479 115.700 0.222 0.000 2.685 53 S HA 0.873 5.343 4.470 -0.000 0.000 0.282 53 S C -1.305 173.432 174.600 0.228 0.000 1.159 53 S CA -0.823 57.483 58.200 0.176 0.000 0.833 53 S CB 2.642 65.890 63.200 0.080 0.000 1.151 53 S HN 0.846 nan 8.310 nan 0.000 0.485 54 H N -2.002 117.112 119.070 0.074 0.000 2.990 54 H HA 0.766 5.322 4.556 -0.000 0.000 0.336 54 H C -0.579 174.785 175.328 0.061 0.000 1.306 54 H CA -0.398 55.695 56.048 0.075 0.000 1.118 54 H CB 1.244 31.041 29.762 0.058 0.000 1.856 54 H HN 0.746 nan 8.280 nan 0.000 0.538 55 S N -0.413 115.275 115.700 -0.022 0.000 2.941 55 S HA 0.442 4.912 4.470 -0.000 0.000 0.251 55 S C 1.312 175.954 174.600 0.071 0.000 1.029 55 S CA -0.023 58.137 58.200 -0.067 0.000 1.062 55 S CB -0.014 63.181 63.200 -0.008 0.000 0.977 55 S HN 1.790 nan 8.310 nan 0.000 0.552 56 G N 1.344 110.331 108.800 0.312 0.000 2.176 56 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 56 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 56 G C 0.030 175.059 174.900 0.214 0.000 0.979 56 G CA 0.099 45.366 45.100 0.279 0.000 0.641 56 G HN 0.506 nan 8.290 nan 0.000 0.530 57 K N 0.356 120.843 120.400 0.146 0.000 2.109 57 K HA 0.488 4.808 4.320 -0.000 0.000 0.243 57 K C -2.185 174.302 176.600 -0.188 0.000 1.006 57 K CA -1.990 54.300 56.287 0.004 0.000 0.917 57 K CB 0.955 33.447 32.500 -0.013 0.000 1.081 57 K HN 0.027 nan 8.250 nan 0.000 0.468 58 P HA 0.091 nan 4.420 nan 0.000 0.237 58 P C -0.723 176.515 177.300 -0.104 0.000 1.723 58 P CA 0.025 62.791 63.100 -0.556 0.000 0.882 58 P CB -0.045 31.238 31.700 -0.695 0.000 1.810 59 V N 0.908 120.815 119.914 -0.011 0.000 2.851 59 V HA 0.393 4.513 4.120 -0.000 0.000 0.307 59 V C -0.024 176.172 176.094 0.171 0.000 1.129 59 V CA -0.704 61.661 62.300 0.107 0.000 0.932 59 V CB 2.823 34.708 31.823 0.104 0.000 1.024 59 V HN -0.009 nan 8.190 nan 0.000 0.426 60 I N 3.111 123.814 120.570 0.221 0.000 2.362 60 I HA 0.705 4.875 4.170 -0.000 0.000 0.289 60 I C 0.575 176.875 176.117 0.305 0.000 0.994 60 I CA -0.621 60.806 61.300 0.211 0.000 1.158 60 I CB 1.855 39.885 38.000 0.049 0.000 1.315 60 I HN 0.742 nan 8.210 nan 0.000 0.451 61 A N 6.251 129.235 122.820 0.273 0.000 2.401 61 A HA 0.365 4.685 4.320 -0.000 0.000 0.259 61 A C -1.132 176.488 177.584 0.060 0.000 1.103 61 A CA 0.077 52.193 52.037 0.131 0.000 0.789 61 A CB 0.212 19.295 19.000 0.138 0.000 1.035 61 A HN 0.648 nan 8.150 nan 0.000 0.491 62 Y N 2.102 122.258 120.300 -0.240 0.000 2.350 62 Y HA 0.582 5.132 4.550 -0.000 0.000 0.338 62 Y C -0.073 175.640 175.900 -0.312 0.000 0.961 62 Y CA -0.279 57.602 58.100 -0.365 0.000 1.100 62 Y CB 1.878 40.227 38.460 -0.184 0.000 1.179 62 Y HN 0.802 nan 8.280 nan 0.000 0.454 63 T N 4.457 118.539 114.554 -0.786 0.000 2.912 63 T HA 0.516 4.866 4.350 -0.000 0.000 0.299 63 T C -1.413 172.863 174.700 -0.708 0.000 1.052 63 T CA -0.892 60.803 62.100 -0.674 0.000 0.996 63 T CB 2.092 70.764 68.868 -0.326 0.000 1.070 63 T HN 0.712 nan 8.240 nan 0.000 0.465 64 Q N 1.625 121.089 119.800 -0.560 0.000 2.379 64 Q HA 0.515 4.855 4.340 -0.000 0.000 0.278 64 Q C -1.889 174.051 176.000 -0.099 0.000 1.068 64 Q CA -0.736 54.873 55.803 -0.323 0.000 0.816 64 Q CB 2.718 31.233 28.738 -0.372 0.000 1.387 64 Q HN 1.039 nan 8.270 nan 0.000 0.413 65 K N -0.231 120.197 120.400 0.047 0.000 2.512 65 K HA 0.744 5.064 4.320 -0.000 0.000 0.263 65 K C -1.147 175.569 176.600 0.194 0.000 0.966 65 K CA -0.660 55.709 56.287 0.136 0.000 0.851 65 K CB 1.898 34.506 32.500 0.181 0.000 1.395 65 K HN 0.645 nan 8.250 nan 0.000 0.440 66 T N -1.849 112.806 114.554 0.168 0.000 2.916 66 T HA 0.808 5.158 4.350 -0.000 0.000 0.292 66 T C -1.163 173.670 174.700 0.222 0.000 1.055 66 T CA -0.811 61.311 62.100 0.037 0.000 1.009 66 T CB 0.754 69.583 68.868 -0.065 0.000 1.118 66 T HN 0.892 nan 8.240 nan 0.000 0.497 67 W N -0.647 120.725 121.300 0.120 0.000 3.025 67 W HA 0.706 5.366 4.660 -0.000 0.000 0.343 67 W C -1.476 175.110 176.519 0.111 0.000 1.246 67 W CA -1.342 56.045 57.345 0.070 0.000 1.178 67 W CB 0.926 30.417 29.460 0.052 0.000 1.463 67 W HN 0.649 nan 8.180 nan 0.000 0.578 68 K N 2.047 122.639 120.400 0.320 0.000 2.368 68 K HA 0.164 4.484 4.320 -0.000 0.000 0.282 68 K C 0.968 177.771 176.600 0.339 0.000 1.035 68 K CA -0.384 56.043 56.287 0.234 0.000 0.973 68 K CB 1.225 33.820 32.500 0.158 0.000 0.957 68 K HN 0.584 nan 8.250 nan 0.000 0.474 69 L N 2.643 123.999 121.223 0.222 0.000 2.012 69 L HA -0.268 4.071 4.340 -0.000 0.000 0.210 69 L C 2.545 179.541 176.870 0.210 0.000 1.073 69 L CA 1.375 56.353 54.840 0.231 0.000 0.748 69 L CB -0.357 41.771 42.059 0.114 0.000 0.891 69 L HN 0.731 nan 8.230 nan 0.000 0.431 70 E N -0.130 120.157 120.200 0.146 0.000 2.072 70 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 70 E C 2.017 178.672 176.600 0.091 0.000 0.982 70 E CA 1.753 58.213 56.400 0.101 0.000 0.803 70 E CB -0.366 29.378 29.700 0.074 0.000 0.755 70 E HN 0.547 nan 8.360 nan 0.000 0.453 71 S N -0.773 114.989 115.700 0.102 0.000 2.497 71 S HA 0.363 4.833 4.470 -0.000 0.000 0.218 71 S C 1.706 176.336 174.600 0.050 0.000 1.023 71 S CA 0.471 58.710 58.200 0.065 0.000 0.913 71 S CB 0.379 63.614 63.200 0.058 0.000 0.800 71 S HN 0.524 nan 8.310 nan 0.000 0.505 72 G N 1.555 110.422 108.800 0.111 0.000 2.148 72 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.254 72 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.254 72 G C 0.284 175.213 174.900 0.047 0.000 0.981 72 G CA 0.005 45.104 45.100 -0.001 0.000 0.670 72 G HN 1.351 nan 8.290 nan 0.000 0.528 73 A N 0.750 123.636 122.820 0.110 0.000 2.524 73 A HA 0.607 4.926 4.320 -0.000 0.000 0.250 73 A C -0.708 176.952 177.584 0.127 0.000 1.078 73 A CA -0.154 51.931 52.037 0.079 0.000 0.761 73 A CB 0.213 19.246 19.000 0.056 0.000 1.012 73 A HN 0.272 nan 8.150 nan 0.000 0.500 77 A N 0.618 123.519 122.820 0.134 0.000 2.594 77 A HA 0.650 4.970 4.320 -0.000 0.000 0.295 77 A C -1.077 176.513 177.584 0.009 0.000 1.071 77 A CA -0.482 51.583 52.037 0.046 0.000 0.685 77 A CB 2.554 21.568 19.000 0.023 0.000 1.285 77 A HN 0.708 nan 8.150 nan 0.000 0.405 78 E N -0.378 119.791 120.200 -0.053 0.000 2.430 78 E HA 0.784 5.134 4.350 -0.000 0.000 0.279 78 E C -0.912 175.585 176.600 -0.172 0.000 1.003 78 E CA -0.484 55.884 56.400 -0.053 0.000 0.801 78 E CB 1.970 31.688 29.700 0.029 0.000 1.313 78 E HN 1.267 nan 8.360 nan 0.000 0.459 79 S N -0.341 115.301 115.700 -0.097 0.000 2.565 79 S HA 0.934 5.403 4.470 -0.000 0.000 0.269 79 S C -0.112 174.470 174.600 -0.031 0.000 1.153 79 S CA -0.161 57.934 58.200 -0.176 0.000 0.835 79 S CB 1.677 64.770 63.200 -0.178 0.000 1.122 79 S HN 1.288 nan 8.310 nan 0.000 0.462 80 G N 0.106 108.824 108.800 -0.136 0.000 2.392 80 G HA2 0.512 4.471 3.960 -0.000 0.000 0.260 80 G HA3 0.512 4.471 3.960 -0.000 0.000 0.260 80 G C -2.600 171.942 174.900 -0.595 0.000 1.226 80 G CA -0.617 44.363 45.100 -0.201 0.000 0.913 80 G HN 0.837 nan 8.290 nan 0.000 0.483 81 Y N -0.917 119.566 120.300 0.305 0.000 2.433 81 Y HA 0.685 5.234 4.550 -0.000 0.000 0.337 81 Y C -1.080 175.017 175.900 0.328 0.000 1.026 81 Y CA -0.766 57.515 58.100 0.302 0.000 1.037 81 Y CB 2.225 40.783 38.460 0.164 0.000 1.245 81 Y HN 0.408 nan 8.280 nan 0.000 0.443 82 F N 2.512 122.561 119.950 0.165 0.000 2.427 82 F HA 0.622 5.149 4.527 -0.000 0.000 0.346 82 F C 0.108 175.943 175.800 0.058 0.000 1.120 82 F CA -1.312 56.721 58.000 0.056 0.000 1.033 82 F CB 1.555 40.532 39.000 -0.038 0.000 1.126 82 F HN 0.261 nan 8.300 nan 0.000 0.462 83 R N 4.089 124.681 120.500 0.153 0.000 2.494 83 R HA 0.302 4.642 4.340 -0.000 0.000 0.284 83 R C -2.760 173.594 176.300 0.091 0.000 1.525 83 R CA -1.654 54.514 56.100 0.114 0.000 1.460 83 R CB 1.003 31.357 30.300 0.090 0.000 1.134 83 R HN 0.280 nan 8.270 nan 0.000 0.592 84 P HA 0.255 nan 4.420 nan 0.000 0.281 84 P C -0.714 176.640 177.300 0.090 0.000 1.249 84 P CA -0.495 62.660 63.100 0.093 0.000 0.810 84 P CB 1.428 33.073 31.700 -0.092 0.000 1.008 85 R N 2.045 122.593 120.500 0.080 0.000 2.795 85 R HA 0.379 4.719 4.340 -0.000 0.000 0.275 85 R C -1.715 174.488 176.300 -0.162 0.000 0.981 85 R CA -1.919 54.047 56.100 -0.225 0.000 0.917 85 R CB 1.660 31.832 30.300 -0.212 0.000 1.202 85 R HN 0.240 nan 8.270 nan 0.000 0.469 86 P HA -0.147 nan 4.420 nan 0.000 0.225 86 P C 0.255 177.482 177.300 -0.122 0.000 1.148 86 P CA 1.172 64.172 63.100 -0.167 0.000 0.779 86 P CB 0.107 31.685 31.700 -0.203 0.000 0.780 87 D N -1.087 119.221 120.400 -0.153 0.000 2.378 87 D HA 0.026 4.665 4.640 -0.000 0.000 0.227 87 D C 1.490 177.663 176.300 -0.211 0.000 1.012 87 D CA 0.776 54.691 54.000 -0.142 0.000 0.905 87 D CB -0.999 39.734 40.800 -0.112 0.000 0.895 87 D HN 0.256 nan 8.370 nan 0.000 0.532 88 G N -0.061 108.543 108.800 -0.326 0.000 2.175 88 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 88 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 88 G C 0.406 175.054 174.900 -0.421 0.000 0.982 88 G CA 0.421 45.099 45.100 -0.704 0.000 0.641 88 G HN 0.849 nan 8.290 nan 0.000 0.527 89 S N -0.395 115.212 115.700 -0.156 0.000 2.603 89 S HA 0.782 5.252 4.470 -0.000 0.000 0.268 89 S C 0.009 174.660 174.600 0.084 0.000 1.317 89 S CA 0.135 58.311 58.200 -0.040 0.000 1.012 89 S CB 2.428 65.603 63.200 -0.041 0.000 0.926 89 S HN 1.478 nan 8.310 nan 0.000 0.539 90 I N 0.566 121.181 120.570 0.076 0.000 2.787 90 I HA 0.419 4.589 4.170 -0.000 0.000 0.294 90 I C -1.563 174.559 176.117 0.008 0.000 1.365 90 I CA -0.596 60.754 61.300 0.084 0.000 1.029 90 I CB 2.012 40.103 38.000 0.152 0.000 1.313 90 I HN 1.057 nan 8.210 nan 0.000 0.431 91 E N 6.650 126.843 120.200 -0.011 0.000 2.256 91 E HA 0.730 5.080 4.350 -0.000 0.000 0.267 91 E C -1.912 174.624 176.600 -0.106 0.000 0.892 91 E CA -0.802 55.569 56.400 -0.048 0.000 0.775 91 E CB 2.744 32.435 29.700 -0.016 0.000 1.207 91 E HN 0.321 nan 8.360 nan 0.000 0.420 92 V N 2.156 121.965 119.914 -0.174 0.000 2.638 92 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 92 V C -0.436 175.582 176.094 -0.127 0.000 1.052 92 V CA -0.842 61.285 62.300 -0.290 0.000 0.885 92 V CB 1.752 33.154 31.823 -0.702 0.000 0.999 92 V HN 0.677 nan 8.190 nan 0.000 0.424 93 V N 3.177 123.083 119.914 -0.013 0.000 2.555 93 V HA 0.785 4.905 4.120 -0.000 0.000 0.302 93 V C -0.684 175.464 176.094 0.090 0.000 1.038 93 V CA -0.583 61.748 62.300 0.053 0.000 0.887 93 V CB 1.713 33.603 31.823 0.112 0.000 0.991 93 V HN 0.690 nan 8.190 nan 0.000 0.434 94 I N 3.393 124.005 120.570 0.069 0.000 2.619 94 I HA 0.814 4.984 4.170 -0.000 0.000 0.292 94 I C 0.076 176.237 176.117 0.074 0.000 1.100 94 I CA -0.849 60.510 61.300 0.098 0.000 1.043 94 I CB 2.235 40.296 38.000 0.101 0.000 1.239 94 I HN 0.916 nan 8.210 nan 0.000 0.420 95 A N 5.844 128.708 122.820 0.073 0.000 2.330 95 A HA 0.750 5.070 4.320 -0.000 0.000 0.327 95 A C -0.831 176.773 177.584 0.033 0.000 1.155 95 A CA -0.505 51.561 52.037 0.047 0.000 0.803 95 A CB 1.146 20.177 19.000 0.051 0.000 1.208 95 A HN 0.724 nan 8.150 nan 0.000 0.477 96 Q N 0.781 120.590 119.800 0.016 0.000 2.306 96 Q HA 0.353 4.693 4.340 -0.000 0.000 0.265 96 Q C 0.976 176.976 176.000 -0.000 0.000 1.022 96 Q CA -0.122 55.682 55.803 0.002 0.000 0.853 96 Q CB 1.831 30.556 28.738 -0.021 0.000 1.327 96 Q HN 0.941 nan 8.270 nan 0.000 0.449 97 S N -0.307 115.398 115.700 0.009 0.000 2.440 97 S HA -0.181 4.289 4.470 -0.000 0.000 0.238 97 S C 1.659 176.272 174.600 0.022 0.000 1.010 97 S CA 1.750 59.967 58.200 0.028 0.000 0.972 97 S CB -0.622 62.618 63.200 0.066 0.000 0.774 97 S HN 0.828 nan 8.310 nan 0.000 0.501 98 T N -2.351 112.194 114.554 -0.015 0.000 3.113 98 T HA 0.411 4.760 4.350 -0.000 0.000 0.263 98 T C 1.578 176.263 174.700 -0.026 0.000 1.143 98 T CA 0.676 62.754 62.100 -0.037 0.000 1.090 98 T CB -0.511 68.287 68.868 -0.117 0.000 0.922 98 T HN 1.276 nan 8.240 nan 0.000 0.521 99 G N 0.351 109.142 108.800 -0.016 0.000 2.134 99 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.209 99 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.209 99 G C -0.356 174.536 174.900 -0.014 0.000 0.993 99 G CA -0.210 44.883 45.100 -0.010 0.000 0.669 99 G HN 0.509 nan 8.290 nan 0.000 0.519 100 L N 0.440 121.650 121.223 -0.021 0.000 2.352 100 L HA 0.863 5.203 4.340 -0.000 0.000 0.269 100 L C 0.748 177.615 176.870 -0.005 0.000 1.034 100 L CA -0.981 53.847 54.840 -0.020 0.000 0.806 100 L CB 1.878 43.916 42.059 -0.035 0.000 1.244 100 L HN 0.592 nan 8.230 nan 0.000 0.447 101 V N -1.592 118.320 119.914 -0.002 0.000 3.001 101 V HA 0.800 4.920 4.120 -0.000 0.000 0.314 101 V C -0.818 175.277 176.094 0.002 0.000 1.099 101 V CA -0.664 61.641 62.300 0.009 0.000 0.989 101 V CB 2.050 33.884 31.823 0.017 0.000 1.040 101 V HN 0.785 nan 8.190 nan 0.000 0.434 102 E N 1.339 121.542 120.200 0.006 0.000 2.292 102 E HA 0.673 5.023 4.350 -0.000 0.000 0.272 102 E C -1.688 174.908 176.600 -0.006 0.000 0.881 102 E CA -0.829 55.567 56.400 -0.006 0.000 0.754 102 E CB 2.807 32.497 29.700 -0.016 0.000 1.201 102 E HN 0.629 nan 8.360 nan 0.000 0.425 103 V N 3.292 123.199 119.914 -0.013 0.000 2.357 103 V HA 0.244 4.364 4.120 -0.000 0.000 0.284 103 V C -0.370 175.703 176.094 -0.035 0.000 1.018 103 V CA -0.762 61.527 62.300 -0.018 0.000 0.841 103 V CB 1.252 33.069 31.823 -0.009 0.000 0.991 103 V HN 0.569 nan 8.190 nan 0.000 0.437 104 Q N 4.289 124.054 119.800 -0.059 0.000 2.312 104 Q HA 0.618 4.957 4.340 -0.000 0.000 0.263 104 Q C -0.880 175.078 176.000 -0.069 0.000 0.995 104 Q CA -0.503 55.256 55.803 -0.072 0.000 0.853 104 Q CB 3.057 31.725 28.738 -0.116 0.000 1.300 104 Q HN 0.642 nan 8.270 nan 0.000 0.448 105 K N 0.265 120.637 120.400 -0.047 0.000 2.426 105 K HA 0.842 5.162 4.320 -0.000 0.000 0.251 105 K C -0.311 176.275 176.600 -0.022 0.000 0.941 105 K CA -0.715 55.552 56.287 -0.034 0.000 0.808 105 K CB 2.408 34.895 32.500 -0.023 0.000 1.265 105 K HN 0.812 nan 8.250 nan 0.000 0.432 106 G N 0.281 109.074 108.800 -0.011 0.000 2.552 106 G HA2 0.264 4.224 3.960 -0.000 0.000 0.137 106 G HA3 0.264 4.224 3.960 -0.000 0.000 0.137 106 G C -1.325 173.582 174.900 0.012 0.000 1.135 106 G CA -0.279 44.822 45.100 0.002 0.000 1.047 106 G HN 0.618 nan 8.290 nan 0.000 0.501 107 T N -1.853 112.719 114.554 0.030 0.000 2.896 107 T HA 0.728 5.078 4.350 -0.000 0.000 0.297 107 T C -1.001 173.759 174.700 0.101 0.000 1.108 107 T CA -0.470 61.636 62.100 0.009 0.000 1.004 107 T CB 1.948 70.786 68.868 -0.050 0.000 1.159 107 T HN 1.689 nan 8.240 nan 0.000 0.499 108 Y N 0.134 120.449 120.300 0.025 0.000 2.524 108 Y HA 0.790 5.340 4.550 -0.000 0.000 0.344 108 Y C -0.693 175.232 175.900 0.042 0.000 1.012 108 Y CA -1.352 56.778 58.100 0.050 0.000 1.068 108 Y CB 1.682 40.179 38.460 0.061 0.000 1.249 108 Y HN 0.758 nan 8.280 nan 0.000 0.468 109 N N 2.474 121.288 118.700 0.189 0.000 2.448 109 N HA 0.236 4.976 4.740 -0.000 0.000 0.279 109 N C 0.016 175.630 175.510 0.174 0.000 1.025 109 N CA -0.325 52.776 53.050 0.085 0.000 0.898 109 N CB 2.321 40.834 38.487 0.043 0.000 1.303 109 N HN 0.724 nan 8.380 nan 0.000 0.495 110 V N 2.897 122.911 119.914 0.166 0.000 2.295 110 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 110 V C 1.454 177.590 176.094 0.070 0.000 1.049 110 V CA 1.587 63.990 62.300 0.170 0.000 1.024 110 V CB -0.239 31.682 31.823 0.163 0.000 0.648 110 V HN 0.631 nan 8.190 nan 0.000 0.447 111 D N -0.167 120.257 120.400 0.041 0.000 2.178 111 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 111 D C 2.096 178.393 176.300 -0.005 0.000 0.974 111 D CA 1.086 55.094 54.000 0.013 0.000 0.841 111 D CB -0.081 40.724 40.800 0.009 0.000 0.953 111 D HN 0.586 nan 8.370 nan 0.000 0.478 112 E N 0.122 120.324 120.200 0.004 0.000 2.447 112 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 112 E C -0.049 176.526 176.600 -0.041 0.000 1.028 112 E CA -0.095 56.299 56.400 -0.009 0.000 0.876 112 E CB 0.215 29.922 29.700 0.011 0.000 0.885 112 E HN 0.229 nan 8.360 nan 0.000 0.500 113 Q N 1.025 120.788 119.800 -0.063 0.000 2.439 113 Q HA -0.168 4.172 4.340 -0.000 0.000 0.325 113 Q C -0.690 175.289 176.000 -0.034 0.000 1.372 113 Q CA 0.610 56.289 55.803 -0.206 0.000 0.909 113 Q CB -1.675 26.727 28.738 -0.560 0.000 1.167 113 Q HN 0.259 nan 8.270 nan 0.000 0.418 114 S N -0.792 114.973 115.700 0.108 0.000 2.599 114 S HA 0.914 5.383 4.470 -0.000 0.000 0.294 114 S C -0.283 174.461 174.600 0.239 0.000 1.094 114 S CA -0.985 57.313 58.200 0.163 0.000 0.931 114 S CB 2.451 65.715 63.200 0.106 0.000 1.093 114 S HN 0.296 nan 8.310 nan 0.000 0.488 115 I N 0.854 121.585 120.570 0.268 0.000 2.534 115 I HA 0.448 4.618 4.170 -0.000 0.000 0.288 115 I C -0.871 175.392 176.117 0.244 0.000 1.077 115 I CA -0.581 60.889 61.300 0.283 0.000 1.051 115 I CB 2.322 40.511 38.000 0.316 0.000 1.234 115 I HN 0.564 nan 8.210 nan 0.000 0.425 116 K N 7.335 127.830 120.400 0.158 0.000 2.463 116 K HA 0.758 5.078 4.320 -0.000 0.000 0.255 116 K C -1.427 175.211 176.600 0.063 0.000 0.942 116 K CA -0.618 55.727 56.287 0.096 0.000 0.814 116 K CB 2.576 35.112 32.500 0.060 0.000 1.122 116 K HN 0.441 nan 8.250 nan 0.000 0.425 117 L N 2.587 123.834 121.223 0.040 0.000 2.401 117 L HA 0.563 4.903 4.340 -0.000 0.000 0.266 117 L C -0.760 176.104 176.870 -0.010 0.000 0.991 117 L CA -0.983 53.861 54.840 0.005 0.000 0.818 117 L CB 2.162 44.214 42.059 -0.013 0.000 1.321 117 L HN 0.431 nan 8.230 nan 0.000 0.413 118 K N 0.699 121.089 120.400 -0.017 0.000 2.426 118 K HA 0.469 4.789 4.320 -0.000 0.000 0.251 118 K C -0.795 175.792 176.600 -0.023 0.000 0.941 118 K CA -0.768 55.509 56.287 -0.017 0.000 0.808 118 K CB 2.384 34.878 32.500 -0.010 0.000 1.265 118 K HN 0.640 nan 8.250 nan 0.000 0.432 119 S N 0.490 116.177 115.700 -0.022 0.000 2.531 119 S HA 0.055 4.524 4.470 -0.000 0.000 0.279 119 S C 0.086 174.675 174.600 -0.018 0.000 1.305 119 S CA -0.275 57.911 58.200 -0.024 0.000 1.058 119 S CB 0.843 64.029 63.200 -0.023 0.000 0.899 119 S HN 0.531 nan 8.310 nan 0.000 0.493 120 D N 1.196 121.585 120.400 -0.018 0.000 2.194 120 D HA 0.226 4.866 4.640 -0.000 0.000 0.204 120 D C 0.212 176.505 176.300 -0.011 0.000 0.964 120 D CA 0.756 54.748 54.000 -0.013 0.000 0.846 120 D CB 0.023 40.815 40.800 -0.012 0.000 0.962 120 D HN 0.625 nan 8.370 nan 0.000 0.490 121 L N -0.294 120.921 121.223 -0.013 0.000 2.549 121 L HA 0.399 4.739 4.340 -0.000 0.000 0.259 121 L C -1.947 174.915 176.870 -0.013 0.000 0.934 121 L CA -0.591 54.243 54.840 -0.011 0.000 0.865 121 L CB 2.103 44.157 42.059 -0.007 0.000 1.352 121 L HN -0.394 nan 8.230 nan 0.000 0.410 122 V N 3.648 123.553 119.914 -0.014 0.000 2.407 122 V HA 0.745 4.865 4.120 -0.000 0.000 0.291 122 V C 0.421 176.506 176.094 -0.015 0.000 1.018 122 V CA -0.167 62.122 62.300 -0.018 0.000 0.842 122 V CB 1.493 33.300 31.823 -0.026 0.000 0.996 122 V HN 0.867 nan 8.190 nan 0.000 0.426 123 G N 2.251 111.044 108.800 -0.012 0.000 2.388 123 G HA2 0.517 4.477 3.960 -0.000 0.000 0.330 123 G HA3 0.517 4.477 3.960 -0.000 0.000 0.330 123 G C 0.202 175.095 174.900 -0.012 0.000 1.142 123 G CA -0.461 44.633 45.100 -0.009 0.000 0.908 123 G HN 0.843 nan 8.290 nan 0.000 0.473 124 N N -1.524 117.169 118.700 -0.011 0.000 2.776 124 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 124 N C 0.179 175.676 175.510 -0.020 0.000 1.112 124 N CA 1.005 54.047 53.050 -0.013 0.000 0.733 124 N CB -1.192 37.290 38.487 -0.009 0.000 1.097 124 N HN 1.061 nan 8.380 nan 0.000 0.558 125 A N -0.596 122.209 122.820 -0.025 0.000 2.301 125 A HA 0.609 4.929 4.320 -0.000 0.000 0.312 125 A C 1.372 178.938 177.584 -0.030 0.000 1.182 125 A CA 0.214 52.231 52.037 -0.034 0.000 0.826 125 A CB 0.672 19.646 19.000 -0.043 0.000 1.134 125 A HN 0.604 nan 8.150 nan 0.000 0.501 126 S N 1.981 117.661 115.700 -0.034 0.000 2.395 126 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 126 S C 1.215 175.799 174.600 -0.027 0.000 1.027 126 S CA 1.263 59.447 58.200 -0.027 0.000 0.965 126 S CB -0.096 63.089 63.200 -0.026 0.000 0.812 126 S HN 0.750 nan 8.310 nan 0.000 0.482 127 K N 0.067 120.443 120.400 -0.039 0.000 2.504 127 K HA 0.327 4.647 4.320 -0.000 0.000 0.203 127 K C -0.401 176.171 176.600 -0.047 0.000 1.350 127 K CA 0.068 56.333 56.287 -0.037 0.000 0.953 127 K CB 0.752 33.228 32.500 -0.040 0.000 1.243 127 K HN 0.123 nan 8.250 nan 0.000 0.534 128 V N 3.644 123.515 119.914 -0.072 0.000 2.585 128 V HA -0.017 4.103 4.120 -0.000 0.000 0.296 128 V C 0.982 177.047 176.094 -0.048 0.000 1.035 128 V CA 0.519 62.769 62.300 -0.083 0.000 1.084 128 V CB 0.953 32.710 31.823 -0.110 0.000 0.953 128 V HN 0.200 nan 8.190 nan 0.000 0.483 129 K N 2.751 123.130 120.400 -0.035 0.000 2.266 129 K HA 0.292 4.612 4.320 -0.000 0.000 0.209 129 K C 0.291 176.880 176.600 -0.018 0.000 1.065 129 K CA 0.521 56.796 56.287 -0.019 0.000 0.946 129 K CB 0.355 32.851 32.500 -0.006 0.000 1.069 129 K HN 0.702 nan 8.250 nan 0.000 0.472 130 E N -0.112 120.079 120.200 -0.015 0.000 2.312 130 E HA 0.531 4.881 4.350 -0.000 0.000 0.267 130 E C -0.912 175.678 176.600 -0.017 0.000 0.894 130 E CA -0.354 56.039 56.400 -0.013 0.000 0.773 130 E CB 2.583 32.281 29.700 -0.003 0.000 1.241 130 E HN -0.018 nan 8.360 nan 0.000 0.432 131 I N 0.977 121.536 120.570 -0.019 0.000 2.533 131 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 131 I C -0.750 175.358 176.117 -0.016 0.000 1.056 131 I CA -0.664 60.626 61.300 -0.018 0.000 1.057 131 I CB 2.180 40.163 38.000 -0.028 0.000 1.240 131 I HN 0.302 nan 8.210 nan 0.000 0.423 132 S N 5.306 121.001 115.700 -0.008 0.000 2.503 132 S HA 0.656 5.126 4.470 -0.000 0.000 0.301 132 S C -0.609 173.966 174.600 -0.042 0.000 1.087 132 S CA -0.836 57.353 58.200 -0.018 0.000 1.042 132 S CB 1.826 65.023 63.200 -0.004 0.000 1.043 132 S HN 0.472 nan 8.310 nan 0.000 0.489 133 R N 1.641 122.101 120.500 -0.068 0.000 2.532 133 R HA 0.449 4.789 4.340 -0.000 0.000 0.297 133 R C -1.191 175.018 176.300 -0.152 0.000 0.984 133 R CA -0.564 55.439 56.100 -0.162 0.000 0.884 133 R CB 2.049 32.239 30.300 -0.182 0.000 1.182 133 R HN 0.609 nan 8.270 nan 0.000 0.442 134 E N 3.160 123.221 120.200 -0.232 0.000 2.224 134 E HA 0.339 4.689 4.350 -0.000 0.000 0.265 134 E C -1.187 175.286 176.600 -0.211 0.000 0.878 134 E CA -0.517 55.819 56.400 -0.107 0.000 0.759 134 E CB 1.928 31.615 29.700 -0.022 0.000 1.164 134 E HN 0.246 nan 8.360 nan 0.000 0.414 135 F N 1.377 121.392 119.950 0.109 0.000 2.492 135 F HA 0.441 4.967 4.527 -0.000 0.000 0.327 135 F C 0.322 176.172 175.800 0.084 0.000 1.079 135 F CA -0.655 57.419 58.000 0.122 0.000 0.967 135 F CB 1.874 40.945 39.000 0.118 0.000 1.169 135 F HN 0.338 nan 8.300 nan 0.000 0.472 136 E N 2.212 122.554 120.200 0.237 0.000 2.321 136 E HA 0.367 4.717 4.350 -0.000 0.000 0.281 136 E C -2.001 174.643 176.600 0.073 0.000 0.910 136 E CA -0.980 55.494 56.400 0.122 0.000 0.770 136 E CB 2.212 31.951 29.700 0.065 0.000 1.225 136 E HN 0.580 nan 8.360 nan 0.000 0.417 137 L N 5.243 126.465 121.223 -0.002 0.000 2.313 137 L HA 0.314 4.654 4.340 -0.000 0.000 0.282 137 L C -0.937 175.921 176.870 -0.019 0.000 1.092 137 L CA -0.203 54.618 54.840 -0.033 0.000 0.831 137 L CB 1.085 43.037 42.059 -0.179 0.000 1.159 137 L HN 0.354 nan 8.230 nan 0.000 0.442 138 V N 1.412 121.339 119.914 0.022 0.000 2.409 138 V HA 0.456 4.576 4.120 -0.000 0.000 0.290 138 V C 0.043 176.160 176.094 0.038 0.000 1.017 138 V CA -0.817 61.494 62.300 0.018 0.000 0.841 138 V CB 1.052 32.883 31.823 0.014 0.000 1.003 138 V HN 0.773 nan 8.190 nan 0.000 0.426 139 D N 3.982 124.398 120.400 0.027 0.000 2.701 139 D HA -0.137 4.503 4.640 -0.000 0.000 0.235 139 D C 1.465 177.805 176.300 0.068 0.000 1.155 139 D CA 2.414 56.436 54.000 0.037 0.000 0.649 139 D CB -1.137 39.682 40.800 0.031 0.000 1.050 139 D HN 2.221 nan 8.370 nan 0.000 0.425 140 G N -0.701 108.151 108.800 0.087 0.000 2.184 140 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.264 140 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.264 140 G C 0.356 175.426 174.900 0.283 0.000 0.975 140 G CA 0.704 45.898 45.100 0.158 0.000 0.642 140 G HN 0.606 nan 8.290 nan 0.000 0.536 141 K N -0.334 120.204 120.400 0.230 0.000 2.110 141 K HA 0.651 4.970 4.320 -0.000 0.000 0.263 141 K C -0.445 176.268 176.600 0.187 0.000 0.975 141 K CA -1.032 55.428 56.287 0.288 0.000 0.895 141 K CB 2.088 34.688 32.500 0.167 0.000 1.060 141 K HN 0.082 nan 8.250 nan 0.000 0.448 142 L N 1.888 123.176 121.223 0.109 0.000 2.260 142 L HA 0.205 4.545 4.340 -0.000 0.000 0.289 142 L C -0.354 176.530 176.870 0.023 0.000 1.057 142 L CA 0.446 55.211 54.840 -0.124 0.000 0.811 142 L CB 1.112 42.782 42.059 -0.648 0.000 1.184 142 L HN 0.583 nan 8.230 nan 0.000 0.429 143 S N 4.488 120.218 115.700 0.051 0.000 2.537 143 S HA 0.783 5.253 4.470 -0.000 0.000 0.301 143 S C -1.007 173.633 174.600 0.066 0.000 1.092 143 S CA -0.436 57.760 58.200 -0.007 0.000 1.048 143 S CB 0.776 63.959 63.200 -0.028 0.000 1.053 143 S HN 0.553 nan 8.310 nan 0.000 0.501 144 Y N 0.783 121.042 120.300 -0.069 0.000 2.615 144 Y HA 0.834 5.384 4.550 -0.000 0.000 0.341 144 Y C -1.614 174.178 175.900 -0.180 0.000 1.089 144 Y CA -1.313 56.648 58.100 -0.231 0.000 1.049 144 Y CB 0.736 38.880 38.460 -0.527 0.000 1.296 144 Y HN 0.342 nan 8.280 nan 0.000 0.470 145 V N 2.494 122.462 119.914 0.089 0.000 2.588 145 V HA 0.583 4.703 4.120 -0.000 0.000 0.304 145 V C -0.952 175.197 176.094 0.093 0.000 1.042 145 V CA -0.890 61.462 62.300 0.087 0.000 0.877 145 V CB 1.688 33.513 31.823 0.004 0.000 0.996 145 V HN 0.745 nan 8.190 nan 0.000 0.425 146 V N 5.868 125.865 119.914 0.138 0.000 2.417 146 V HA 0.572 4.692 4.120 -0.000 0.000 0.291 146 V C 0.199 176.357 176.094 0.105 0.000 1.024 146 V CA -0.618 61.718 62.300 0.060 0.000 0.861 146 V CB 1.594 33.446 31.823 0.048 0.000 0.985 146 V HN 0.853 nan 8.190 nan 0.000 0.436 150 T N -2.167 112.436 114.554 0.081 0.000 2.742 150 T HA 0.615 4.965 4.350 -0.000 0.000 0.282 150 T C 1.066 175.786 174.700 0.033 0.000 1.025 150 T CA 0.032 62.157 62.100 0.042 0.000 1.020 150 T CB 0.772 69.677 68.868 0.062 0.000 1.317 150 T HN 0.627 nan 8.240 nan 0.000 0.538 151 T N 1.288 115.854 114.554 0.020 0.000 2.778 151 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 151 T C 1.890 176.600 174.700 0.016 0.000 1.050 151 T CA 2.372 64.481 62.100 0.014 0.000 1.137 151 T CB -0.721 68.151 68.868 0.008 0.000 0.860 151 T HN 0.948 nan 8.240 nan 0.000 0.468 152 T N -1.790 112.778 114.554 0.023 0.000 2.971 152 T HA 0.222 4.572 4.350 -0.000 0.000 0.252 152 T C 0.347 175.057 174.700 0.016 0.000 1.022 152 T CA -0.443 61.667 62.100 0.017 0.000 0.980 152 T CB -0.076 68.800 68.868 0.014 0.000 1.044 152 T HN 0.190 nan 8.240 nan 0.000 0.501 153 N N 3.037 121.759 118.700 0.037 0.000 2.469 153 N HA 0.492 5.232 4.740 -0.000 0.000 0.253 153 N C -3.071 172.465 175.510 0.043 0.000 0.970 153 N CA -1.653 51.411 53.050 0.023 0.000 0.940 153 N CB 1.678 40.198 38.487 0.054 0.000 1.128 153 N HN 0.162 nan 8.380 nan 0.000 0.503 154 P HA -0.017 nan 4.420 nan 0.000 0.270 154 P C -0.265 177.062 177.300 0.044 0.000 1.223 154 P CA -0.618 62.495 63.100 0.021 0.000 0.785 154 P CB 0.580 32.281 31.700 0.002 0.000 0.923 155 L N 2.393 123.646 121.223 0.049 0.000 2.640 155 L HA -0.012 4.328 4.340 -0.000 0.000 0.280 155 L C 0.278 177.186 176.870 0.064 0.000 1.229 155 L CA 1.496 56.376 54.840 0.067 0.000 0.919 155 L CB -0.961 41.123 42.059 0.041 0.000 1.168 155 L HN 0.449 nan 8.230 nan 0.000 0.496 156 Q N 3.868 123.736 119.800 0.113 0.000 2.633 156 Q HA 0.565 4.904 4.340 -0.000 0.000 0.289 156 Q C -2.846 173.253 176.000 0.165 0.000 0.940 156 Q CA -2.098 53.758 55.803 0.088 0.000 0.785 156 Q CB 0.939 29.677 28.738 0.000 0.000 1.467 156 Q HN 0.285 nan 8.270 nan 0.000 0.401 157 P HA -0.031 nan 4.420 nan 0.000 0.264 157 P C -0.836 176.642 177.300 0.296 0.000 1.183 157 P CA 0.752 63.940 63.100 0.147 0.000 0.763 157 P CB 0.384 32.127 31.700 0.072 0.000 0.807 158 H N 3.203 122.365 119.070 0.153 0.000 2.089 158 H HA 0.381 4.937 4.556 -0.000 0.000 0.206 158 H C -0.302 175.080 175.328 0.091 0.000 0.872 158 H CA 0.746 56.898 56.048 0.172 0.000 0.979 158 H CB 0.045 29.864 29.762 0.095 0.000 1.266 158 H HN 0.169 nan 8.280 nan 0.000 0.389 159 L N 2.204 123.380 121.223 -0.078 0.000 2.370 159 L HA 0.479 4.818 4.340 -0.000 0.000 0.266 159 L C -1.089 175.796 176.870 0.026 0.000 1.002 159 L CA -0.991 53.807 54.840 -0.071 0.000 0.818 159 L CB 2.488 44.566 42.059 0.031 0.000 1.325 159 L HN 0.254 nan 8.230 nan 0.000 0.418 160 K N 1.466 121.814 120.400 -0.087 0.000 2.523 160 K HA 0.951 5.270 4.320 -0.000 0.000 0.257 160 K C -1.696 174.607 176.600 -0.496 0.000 0.932 160 K CA -0.769 55.348 56.287 -0.284 0.000 0.812 160 K CB 2.773 35.152 32.500 -0.203 0.000 1.326 160 K HN 0.634 nan 8.250 nan 0.000 0.433 161 A N 2.869 125.180 122.820 -0.848 0.000 2.606 161 A HA 0.775 5.095 4.320 -0.000 0.000 0.293 161 A C -1.504 175.782 177.584 -0.496 0.000 1.082 161 A CA -0.971 50.654 52.037 -0.687 0.000 0.685 161 A CB 1.260 19.863 19.000 -0.663 0.000 1.284 161 A HN 0.690 nan 8.150 nan 0.000 0.408 162 I N 0.837 121.247 120.570 -0.266 0.000 2.533 162 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 162 I C -1.462 174.652 176.117 -0.005 0.000 1.056 162 I CA -0.525 60.709 61.300 -0.111 0.000 1.057 162 I CB 1.939 39.892 38.000 -0.077 0.000 1.240 162 I HN 0.456 nan 8.210 nan 0.000 0.423 163 L N 5.141 126.429 121.223 0.108 0.000 2.381 163 L HA 0.519 4.859 4.340 -0.000 0.000 0.268 163 L C -0.666 176.435 176.870 0.386 0.000 0.997 163 L CA -0.545 54.443 54.840 0.247 0.000 0.818 163 L CB 1.587 43.850 42.059 0.341 0.000 1.310 163 L HN 0.383 nan 8.230 nan 0.000 0.416 164 D N 1.569 122.167 120.400 0.329 0.000 2.210 164 D HA 0.201 4.841 4.640 -0.000 0.000 0.249 164 D C -0.188 176.261 176.300 0.248 0.000 1.062 164 D CA -0.383 53.788 54.000 0.285 0.000 0.891 164 D CB 1.588 42.476 40.800 0.146 0.000 1.186 164 D HN 0.296 nan 8.370 nan 0.000 0.432 165 K N 2.084 122.476 120.400 -0.014 0.000 2.322 165 K HA 0.228 4.548 4.320 -0.000 0.000 0.283 165 K C 0.039 176.467 176.600 -0.287 0.000 1.042 165 K CA -0.353 55.583 56.287 -0.586 0.000 0.958 165 K CB 0.484 32.459 32.500 -0.874 0.000 0.984 165 K HN 0.334 nan 8.250 nan 0.000 0.473 166 L N 0.000 121.054 121.223 -0.282 0.000 2.949 166 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 166 L CA 0.000 54.756 54.840 -0.140 0.000 0.813 166 L CB 0.000 42.010 42.059 -0.081 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502