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 3lfh_1_D DATA FIRST_RESID 2 DATA SEQUENCE KEKFVLIITH GDFGKGLLSG AEVIIGKQEN VHTVGLNLGD NIEVVRKEVE DATA SEQUENCE KIIKEKLQED KEIIIVVDLF GGSPFNIALS MMKEYDVKVI TGINMPMLVE DATA SEQUENCE LLTSINVYDT TELLENISKI GKDGIKVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.618 176.600 0.030 0.000 0.988 2 K CA 0.000 56.301 56.287 0.024 0.000 0.838 2 K CB 0.000 32.517 32.500 0.028 0.000 1.064 3 E N 2.458 122.677 120.200 0.031 0.000 2.384 3 E HA 0.048 4.398 4.350 -0.000 0.000 0.266 3 E C -0.926 175.713 176.600 0.065 0.000 1.012 3 E CA 0.237 56.662 56.400 0.041 0.000 0.901 3 E CB 0.708 30.430 29.700 0.037 0.000 0.967 3 E HN 0.196 nan 8.360 nan 0.000 0.435 4 K N 2.889 123.334 120.400 0.075 0.000 2.118 4 K HA 0.368 4.687 4.320 -0.000 0.000 0.254 4 K C -0.934 175.762 176.600 0.160 0.000 0.961 4 K CA -0.700 55.647 56.287 0.099 0.000 0.876 4 K CB 1.127 33.666 32.500 0.066 0.000 1.077 4 K HN 0.342 nan 8.250 nan 0.000 0.440 5 F N 1.650 121.601 119.950 0.003 0.000 2.518 5 F HA 0.351 4.878 4.527 0.000 0.000 0.323 5 F C -1.264 174.539 175.800 0.005 0.000 1.129 5 F CA -0.866 57.135 58.000 0.000 0.000 0.920 5 F CB 1.257 40.249 39.000 -0.013 0.000 1.160 5 F HN 0.112 nan 8.300 nan 0.000 0.440 6 V N 7.374 126.851 119.914 -0.727 0.000 2.347 6 V HA 0.383 4.503 4.120 -0.000 0.000 0.280 6 V C -0.837 174.794 176.094 -0.770 0.000 1.021 6 V CA -0.704 61.276 62.300 -0.532 0.000 0.847 6 V CB 1.270 32.920 31.823 -0.288 0.000 0.990 6 V HN 0.652 nan 8.190 nan 0.000 0.444 7 L N 7.443 128.400 121.223 -0.444 0.000 2.280 7 L HA 0.611 4.951 4.340 -0.000 0.000 0.287 7 L C -0.416 176.379 176.870 -0.125 0.000 1.023 7 L CA 0.189 54.892 54.840 -0.228 0.000 0.819 7 L CB 0.970 43.040 42.059 0.018 0.000 1.212 7 L HN 0.524 nan 8.230 nan 0.000 0.420 8 I N 6.749 127.241 120.570 -0.129 0.000 2.321 8 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 8 I C -0.472 175.594 176.117 -0.084 0.000 0.998 8 I CA -0.248 60.981 61.300 -0.119 0.000 1.227 8 I CB 0.894 38.789 38.000 -0.175 0.000 1.368 8 I HN 0.491 nan 8.210 nan 0.000 0.466 9 I N 6.207 126.749 120.570 -0.045 0.000 2.418 9 I HA 0.477 4.647 4.170 -0.000 0.000 0.287 9 I C 0.042 176.158 176.117 -0.002 0.000 1.008 9 I CA -0.294 60.990 61.300 -0.027 0.000 1.104 9 I CB 1.933 39.927 38.000 -0.010 0.000 1.264 9 I HN 0.590 nan 8.210 nan 0.000 0.438 10 T N 0.468 115.019 114.554 -0.004 0.000 2.787 10 T HA 0.463 4.813 4.350 -0.000 0.000 0.297 10 T C -0.605 174.116 174.700 0.035 0.000 1.221 10 T CA -0.931 61.222 62.100 0.088 0.000 1.006 10 T CB 1.268 70.245 68.868 0.182 0.000 1.328 10 T HN 0.449 nan 8.240 nan 0.000 0.509 11 H N 0.310 119.465 119.070 0.142 0.000 2.764 11 H HA 0.520 5.076 4.556 -0.000 0.000 0.341 11 H C 1.579 176.974 175.328 0.112 0.000 1.072 11 H CA 1.551 57.660 56.048 0.102 0.000 1.444 11 H CB 0.122 29.930 29.762 0.076 0.000 1.458 11 H HN 1.236 nan 8.280 nan 0.000 0.572 12 G N 2.912 111.814 108.800 0.169 0.000 2.602 12 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.306 12 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.306 12 G C 0.451 175.417 174.900 0.110 0.000 1.301 12 G CA 0.496 45.669 45.100 0.120 0.000 0.974 12 G HN 0.716 nan 8.290 nan 0.000 0.547 13 D N 0.336 120.800 120.400 0.108 0.000 2.325 13 D HA 0.184 4.824 4.640 -0.000 0.000 0.234 13 D C 1.657 178.042 176.300 0.142 0.000 1.122 13 D CA 0.118 54.170 54.000 0.086 0.000 0.850 13 D CB -0.058 40.778 40.800 0.061 0.000 0.921 13 D HN 0.280 nan 8.370 nan 0.000 0.513 14 F N 2.097 122.059 119.950 0.020 0.000 2.069 14 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 14 F C 2.195 177.998 175.800 0.005 0.000 1.113 14 F CA 1.801 59.813 58.000 0.020 0.000 1.214 14 F CB -0.759 38.267 39.000 0.042 0.000 0.978 14 F HN 0.034 nan 8.300 nan 0.000 0.474 15 G N 0.115 108.753 108.800 -0.270 0.000 2.440 15 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 15 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 15 G C 1.829 176.576 174.900 -0.254 0.000 1.154 15 G CA 0.969 45.829 45.100 -0.399 0.000 0.767 15 G HN 0.445 nan 8.290 nan 0.000 0.552 16 K N 0.246 120.564 120.400 -0.137 0.000 2.032 16 K HA -0.036 4.284 4.320 -0.000 0.000 0.209 16 K C 2.621 179.179 176.600 -0.069 0.000 1.048 16 K CA 1.510 57.739 56.287 -0.097 0.000 0.927 16 K CB -0.597 31.870 32.500 -0.055 0.000 0.712 16 K HN 0.238 nan 8.250 nan 0.000 0.441 17 G N 1.281 110.065 108.800 -0.027 0.000 2.421 17 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 17 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 17 G C 1.401 176.295 174.900 -0.009 0.000 1.143 17 G CA 0.656 45.766 45.100 0.017 0.000 0.784 17 G HN 0.320 nan 8.290 nan 0.000 0.541 18 L N 0.134 121.295 121.223 -0.103 0.000 2.017 18 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 18 L C 2.487 179.288 176.870 -0.113 0.000 1.073 18 L CA 1.592 56.341 54.840 -0.151 0.000 0.745 18 L CB -0.521 41.248 42.059 -0.483 0.000 0.894 18 L HN 0.172 nan 8.230 nan 0.000 0.432 19 L N -0.425 120.717 121.223 -0.135 0.000 2.017 19 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 19 L C 2.764 179.600 176.870 -0.057 0.000 1.073 19 L CA 2.215 56.996 54.840 -0.099 0.000 0.745 19 L CB -1.012 40.980 42.059 -0.111 0.000 0.894 19 L HN 0.613 nan 8.230 nan 0.000 0.432 20 S N -1.136 114.537 115.700 -0.045 0.000 2.402 20 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 20 S C 2.110 176.702 174.600 -0.013 0.000 1.021 20 S CA 0.724 58.909 58.200 -0.024 0.000 0.974 20 S CB -1.532 61.658 63.200 -0.016 0.000 0.800 20 S HN 0.495 nan 8.310 nan 0.000 0.484 21 G N 1.645 110.440 108.800 -0.008 0.000 2.418 21 G HA2 0.049 4.009 3.960 -0.000 0.000 0.217 21 G HA3 0.049 4.009 3.960 -0.000 0.000 0.217 21 G C 1.696 176.596 174.900 -0.001 0.000 1.158 21 G CA 0.813 45.916 45.100 0.005 0.000 0.771 21 G HN 0.790 nan 8.290 nan 0.000 0.545 22 A N 0.775 123.588 122.820 -0.012 0.000 1.972 22 A HA -0.003 4.317 4.320 -0.000 0.000 0.219 22 A C 2.134 179.712 177.584 -0.011 0.000 1.169 22 A CA 1.841 53.870 52.037 -0.013 0.000 0.635 22 A CB -0.330 18.653 19.000 -0.027 0.000 0.810 22 A HN 0.468 nan 8.150 nan 0.000 0.446 23 E N -0.398 119.794 120.200 -0.014 0.000 2.274 23 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 23 E C 1.771 178.369 176.600 -0.004 0.000 0.996 23 E CA 0.736 57.130 56.400 -0.010 0.000 0.840 23 E CB -0.128 29.565 29.700 -0.012 0.000 0.772 23 E HN 0.415 nan 8.360 nan 0.000 0.491 24 V N 1.173 121.086 119.914 -0.002 0.000 2.407 24 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 24 V C 2.036 178.132 176.094 0.003 0.000 1.055 24 V CA 1.524 63.825 62.300 0.002 0.000 1.049 24 V CB -0.284 31.542 31.823 0.004 0.000 0.662 24 V HN 0.284 nan 8.190 nan 0.000 0.455 25 I N -0.170 120.401 120.570 0.003 0.000 2.400 25 I HA -0.031 4.139 4.170 -0.000 0.000 0.248 25 I C 1.856 177.975 176.117 0.003 0.000 1.109 25 I CA 1.486 62.789 61.300 0.004 0.000 1.425 25 I CB 0.009 38.012 38.000 0.005 0.000 1.094 25 I HN 0.330 nan 8.210 nan 0.000 0.425 26 I N -2.001 118.570 120.570 0.001 0.000 4.081 26 I HA 0.553 4.723 4.170 -0.000 0.000 0.333 26 I C 0.735 176.852 176.117 0.001 0.000 1.413 26 I CA -0.318 60.983 61.300 0.002 0.000 1.110 26 I CB 0.059 38.060 38.000 0.001 0.000 1.082 26 I HN 0.157 nan 8.210 nan 0.000 0.402 27 G N 2.705 111.505 108.800 -0.000 0.000 2.829 27 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.628 27 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.628 27 G C -0.452 174.447 174.900 -0.001 0.000 1.412 27 G CA -0.201 44.899 45.100 0.000 0.000 0.864 27 G HN 0.611 nan 8.290 nan 0.000 0.544 28 K N 0.650 121.050 120.400 0.000 0.000 2.511 28 K HA 0.268 4.588 4.320 -0.000 0.000 0.280 28 K C 0.419 177.020 176.600 0.001 0.000 1.008 28 K CA 0.794 57.081 56.287 0.000 0.000 1.050 28 K CB 0.349 32.851 32.500 0.004 0.000 0.889 28 K HN 0.521 nan 8.250 nan 0.000 0.484 29 Q N 2.063 121.862 119.800 -0.002 0.000 2.309 29 Q HA 0.258 4.598 4.340 -0.000 0.000 0.264 29 Q C -0.572 175.433 176.000 0.009 0.000 1.008 29 Q CA -0.648 55.154 55.803 -0.001 0.000 0.853 29 Q CB 1.999 30.729 28.738 -0.014 0.000 1.314 29 Q HN 0.645 nan 8.270 nan 0.000 0.448 30 E N 0.801 121.013 120.200 0.019 0.000 2.254 30 E HA 0.264 4.614 4.350 -0.000 0.000 0.261 30 E C -0.031 176.602 176.600 0.054 0.000 1.051 30 E CA -0.713 55.711 56.400 0.041 0.000 0.902 30 E CB 0.578 30.304 29.700 0.042 0.000 1.168 30 E HN 0.693 nan 8.360 nan 0.000 0.423 31 N N -1.507 117.262 118.700 0.114 0.000 2.725 31 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 31 N C -0.938 174.564 175.510 -0.014 0.000 1.103 31 N CA 0.825 53.997 53.050 0.202 0.000 0.707 31 N CB -1.583 37.017 38.487 0.189 0.000 1.043 31 N HN 0.268 nan 8.380 nan 0.000 0.553 32 V N -0.062 119.827 119.914 -0.041 0.000 2.656 32 V HA 0.505 4.625 4.120 -0.000 0.000 0.307 32 V C -0.103 175.962 176.094 -0.047 0.000 1.051 32 V CA -0.770 61.411 62.300 -0.199 0.000 0.893 32 V CB 2.458 34.197 31.823 -0.140 0.000 0.999 32 V HN 0.369 nan 8.190 nan 0.000 0.426 33 H N 1.787 120.709 119.070 -0.247 0.000 2.806 33 H HA 0.743 5.299 4.556 -0.000 0.000 0.367 33 H C -0.334 174.942 175.328 -0.087 0.000 1.136 33 H CA -0.037 55.975 56.048 -0.059 0.000 1.178 33 H CB 2.106 31.956 29.762 0.145 0.000 1.718 33 H HN 0.826 nan 8.280 nan 0.000 0.540 34 T N 1.699 115.913 114.554 -0.566 0.000 2.855 34 T HA 0.654 5.004 4.350 -0.000 0.000 0.281 34 T C -1.024 173.454 174.700 -0.370 0.000 1.007 34 T CA -0.807 61.074 62.100 -0.364 0.000 1.009 34 T CB 1.253 69.966 68.868 -0.259 0.000 0.983 34 T HN 0.296 nan 8.240 nan 0.000 0.455 35 V N 2.132 121.951 119.914 -0.159 0.000 2.483 35 V HA 0.765 4.885 4.120 -0.000 0.000 0.297 35 V C 0.596 176.656 176.094 -0.057 0.000 1.027 35 V CA -0.689 61.567 62.300 -0.074 0.000 0.855 35 V CB 1.661 33.487 31.823 0.005 0.000 0.995 35 V HN 1.276 nan 8.190 nan 0.000 0.424 36 G N 4.146 112.920 108.800 -0.042 0.000 2.415 36 G HA2 0.681 4.641 3.960 -0.000 0.000 0.327 36 G HA3 0.681 4.641 3.960 -0.000 0.000 0.327 36 G C -1.433 173.458 174.900 -0.015 0.000 1.182 36 G CA -0.566 44.523 45.100 -0.018 0.000 0.924 36 G HN 0.442 nan 8.290 nan 0.000 0.470 37 L N 2.548 123.754 121.223 -0.028 0.000 2.287 37 L HA 0.415 4.755 4.340 -0.000 0.000 0.287 37 L C 0.108 176.984 176.870 0.009 0.000 1.022 37 L CA -0.706 54.112 54.840 -0.036 0.000 0.814 37 L CB 1.267 43.259 42.059 -0.111 0.000 1.217 37 L HN 0.445 nan 8.230 nan 0.000 0.420 38 N N 2.740 121.452 118.700 0.021 0.000 2.432 38 N HA 0.485 5.225 4.740 -0.000 0.000 0.292 38 N C -0.598 174.935 175.510 0.038 0.000 1.193 38 N CA -0.800 52.274 53.050 0.040 0.000 0.878 38 N CB 1.987 40.493 38.487 0.033 0.000 1.252 38 N HN 0.378 nan 8.380 nan 0.000 0.520 39 L N 1.010 122.260 121.223 0.045 0.000 2.601 39 L HA -0.039 4.301 4.340 -0.000 0.000 0.277 39 L C 1.604 178.490 176.870 0.026 0.000 1.219 39 L CA 0.722 55.585 54.840 0.038 0.000 0.915 39 L CB -0.337 41.742 42.059 0.034 0.000 1.160 39 L HN 0.982 nan 8.230 nan 0.000 0.494 40 G N 1.853 110.667 108.800 0.023 0.000 2.217 40 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.246 40 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.246 40 G C 0.163 175.071 174.900 0.014 0.000 0.990 40 G CA -0.130 44.980 45.100 0.017 0.000 0.627 40 G HN 0.632 nan 8.290 nan 0.000 0.522 41 D N 1.456 121.864 120.400 0.014 0.000 2.525 41 D HA 0.418 5.058 4.640 -0.000 0.000 0.235 41 D C 0.953 177.257 176.300 0.008 0.000 1.137 41 D CA 0.980 54.986 54.000 0.010 0.000 0.868 41 D CB 0.033 40.836 40.800 0.006 0.000 1.180 41 D HN 0.829 nan 8.370 nan 0.000 0.465 42 N N 1.078 119.782 118.700 0.007 0.000 2.416 42 N HA 0.325 5.065 4.740 -0.000 0.000 0.265 42 N C 1.525 177.036 175.510 0.003 0.000 1.195 42 N CA 0.225 53.278 53.050 0.005 0.000 0.943 42 N CB -0.150 38.340 38.487 0.006 0.000 1.115 42 N HN 0.459 nan 8.380 nan 0.000 0.481 43 I N 0.825 121.396 120.570 0.002 0.000 2.194 43 I HA -0.081 4.089 4.170 -0.000 0.000 0.246 43 I C 2.591 178.707 176.117 -0.002 0.000 1.093 43 I CA 2.984 64.282 61.300 -0.003 0.000 1.355 43 I CB -1.779 36.220 38.000 -0.002 0.000 1.046 43 I HN 0.901 nan 8.210 nan 0.000 0.413 44 E N 0.455 120.655 120.200 0.001 0.000 2.110 44 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 44 E C 2.570 179.172 176.600 0.003 0.000 0.988 44 E CA 2.456 58.857 56.400 0.002 0.000 0.804 44 E CB -1.568 28.134 29.700 0.003 0.000 0.745 44 E HN 1.606 nan 8.360 nan 0.000 0.458 45 V N 0.659 120.575 119.914 0.003 0.000 2.343 45 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 45 V C 2.868 178.964 176.094 0.005 0.000 1.051 45 V CA 2.539 64.842 62.300 0.004 0.000 1.036 45 V CB -0.610 31.216 31.823 0.005 0.000 0.654 45 V HN 0.400 nan 8.190 nan 0.000 0.451 46 V N -0.272 119.644 119.914 0.003 0.000 2.427 46 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 46 V C 2.608 178.704 176.094 0.003 0.000 1.051 46 V CA 2.191 64.494 62.300 0.004 0.000 1.048 46 V CB -0.681 31.141 31.823 -0.003 0.000 0.666 46 V HN 0.793 nan 8.190 nan 0.000 0.456 47 R N 0.817 121.317 120.500 -0.000 0.000 2.073 47 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 47 R C 2.518 178.821 176.300 0.005 0.000 1.134 47 R CA 2.212 58.313 56.100 0.000 0.000 0.952 47 R CB -0.342 29.958 30.300 0.000 0.000 0.850 47 R HN 0.508 nan 8.270 nan 0.000 0.433 48 K N 0.215 120.619 120.400 0.006 0.000 2.097 48 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 48 K C 2.169 178.768 176.600 -0.003 0.000 1.049 48 K CA 2.071 58.362 56.287 0.006 0.000 0.933 48 K CB -1.418 31.086 32.500 0.006 0.000 0.717 48 K HN 0.665 nan 8.250 nan 0.000 0.442 49 E N 0.430 120.629 120.200 -0.001 0.000 2.072 49 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 49 E C 2.349 178.943 176.600 -0.010 0.000 0.985 49 E CA 1.395 57.793 56.400 -0.003 0.000 0.801 49 E CB -0.968 28.740 29.700 0.013 0.000 0.750 49 E HN 0.353 nan 8.360 nan 0.000 0.452 50 V N 1.305 121.218 119.914 -0.001 0.000 2.295 50 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 50 V C 2.639 178.701 176.094 -0.054 0.000 1.049 50 V CA 2.316 64.614 62.300 -0.004 0.000 1.024 50 V CB -0.424 31.402 31.823 0.005 0.000 0.648 50 V HN 0.735 nan 8.190 nan 0.000 0.447 51 E N 0.757 120.925 120.200 -0.054 0.000 2.118 51 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 51 E C 2.343 178.850 176.600 -0.155 0.000 0.992 51 E CA 2.029 58.366 56.400 -0.104 0.000 0.804 51 E CB -0.162 29.542 29.700 0.007 0.000 0.741 51 E HN 0.626 nan 8.360 nan 0.000 0.458 52 K N 0.935 121.279 120.400 -0.092 0.000 2.026 52 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 52 K C 1.965 178.479 176.600 -0.145 0.000 1.048 52 K CA 1.567 57.795 56.287 -0.098 0.000 0.929 52 K CB -1.033 31.428 32.500 -0.064 0.000 0.713 52 K HN 0.249 nan 8.250 nan 0.000 0.439 53 I N 0.332 120.819 120.570 -0.139 0.000 2.163 53 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 53 I C 2.556 178.528 176.117 -0.241 0.000 1.085 53 I CA 1.559 62.749 61.300 -0.183 0.000 1.347 53 I CB -0.279 37.657 38.000 -0.108 0.000 1.044 53 I HN 0.257 nan 8.210 nan 0.000 0.408 54 I N 0.231 120.666 120.570 -0.226 0.000 2.179 54 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 54 I C 2.819 178.719 176.117 -0.362 0.000 1.088 54 I CA 1.234 62.357 61.300 -0.295 0.000 1.357 54 I CB -0.410 37.354 38.000 -0.394 0.000 1.051 54 I HN 0.020 nan 8.210 nan 0.000 0.409 55 K N 0.504 120.669 120.400 -0.392 0.000 2.009 55 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 55 K C 2.511 179.006 176.600 -0.174 0.000 1.049 55 K CA 1.719 57.851 56.287 -0.257 0.000 0.929 55 K CB -1.382 31.031 32.500 -0.145 0.000 0.714 55 K HN 0.685 nan 8.250 nan 0.000 0.440 56 E N 1.833 121.921 120.200 -0.187 0.000 2.033 56 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 56 E C 2.021 178.494 176.600 -0.212 0.000 1.011 56 E CA 1.906 58.198 56.400 -0.180 0.000 0.815 56 E CB -0.718 28.863 29.700 -0.198 0.000 0.755 56 E HN 0.331 nan 8.360 nan 0.000 0.451 57 K N -0.103 120.111 120.400 -0.311 0.000 2.209 57 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 57 K C 2.275 178.756 176.600 -0.198 0.000 1.048 57 K CA 0.980 57.052 56.287 -0.358 0.000 0.940 57 K CB -0.317 31.799 32.500 -0.640 0.000 0.729 57 K HN 0.450 nan 8.250 nan 0.000 0.451 58 L N 0.930 122.061 121.223 -0.152 0.000 2.156 58 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 58 L C 3.027 179.867 176.870 -0.051 0.000 1.095 58 L CA 1.379 56.175 54.840 -0.073 0.000 0.770 58 L CB -0.741 41.293 42.059 -0.041 0.000 0.914 58 L HN 0.255 nan 8.230 nan 0.000 0.439 59 Q N 0.509 120.269 119.800 -0.067 0.000 2.170 59 Q HA -0.222 4.118 4.340 -0.000 0.000 0.203 59 Q C 1.705 177.675 176.000 -0.050 0.000 0.976 59 Q CA 1.648 57.422 55.803 -0.048 0.000 0.858 59 Q CB -0.757 27.949 28.738 -0.054 0.000 0.907 59 Q HN 0.632 nan 8.270 nan 0.000 0.433 60 E N -0.103 120.054 120.200 -0.072 0.000 2.463 60 E HA 0.314 4.664 4.350 -0.000 0.000 0.191 60 E C 0.402 176.977 176.600 -0.041 0.000 1.083 60 E CA 0.298 56.661 56.400 -0.062 0.000 0.872 60 E CB -0.406 29.241 29.700 -0.088 0.000 0.966 60 E HN 0.775 nan 8.360 nan 0.000 0.491 61 D N -0.324 120.057 120.400 -0.031 0.000 2.772 61 D HA -0.206 4.433 4.640 -0.000 0.000 0.233 61 D C 0.187 176.485 176.300 -0.004 0.000 1.143 61 D CA 1.190 55.182 54.000 -0.012 0.000 0.700 61 D CB -2.396 38.400 40.800 -0.006 0.000 1.076 61 D HN 0.386 nan 8.370 nan 0.000 0.430 62 K N 0.070 120.462 120.400 -0.013 0.000 2.130 62 K HA 0.735 5.055 4.320 -0.000 0.000 0.268 62 K C 0.100 176.724 176.600 0.041 0.000 0.983 62 K CA 0.179 56.475 56.287 0.015 0.000 0.893 62 K CB 1.217 33.716 32.500 -0.002 0.000 1.066 62 K HN 0.708 nan 8.250 nan 0.000 0.450 63 E N 1.674 121.915 120.200 0.068 0.000 2.194 63 E HA 0.346 4.696 4.350 -0.000 0.000 0.284 63 E C -0.798 175.868 176.600 0.110 0.000 1.035 63 E CA -0.328 56.116 56.400 0.074 0.000 0.836 63 E CB 0.471 30.209 29.700 0.063 0.000 1.070 63 E HN 0.556 nan 8.360 nan 0.000 0.401 64 I N 6.154 126.789 120.570 0.109 0.000 2.336 64 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 64 I C -0.206 175.966 176.117 0.092 0.000 0.991 64 I CA -0.590 60.798 61.300 0.147 0.000 1.227 64 I CB 1.055 39.141 38.000 0.144 0.000 1.366 64 I HN 0.444 nan 8.210 nan 0.000 0.466 65 I N 7.212 127.820 120.570 0.063 0.000 2.406 65 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 65 I C -0.350 175.765 176.117 -0.004 0.000 0.999 65 I CA -0.489 60.826 61.300 0.024 0.000 1.124 65 I CB 1.893 39.896 38.000 0.004 0.000 1.289 65 I HN 0.360 nan 8.210 nan 0.000 0.441 66 I N 6.617 127.195 120.570 0.014 0.000 2.336 66 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 66 I C -0.496 175.629 176.117 0.012 0.000 0.991 66 I CA -0.832 60.471 61.300 0.004 0.000 1.227 66 I CB 1.703 39.712 38.000 0.016 0.000 1.366 66 I HN 0.181 nan 8.210 nan 0.000 0.466 67 V N 7.269 127.177 119.914 -0.010 0.000 2.370 67 V HA 0.441 4.561 4.120 -0.000 0.000 0.283 67 V C 0.054 176.164 176.094 0.027 0.000 1.023 67 V CA -0.565 61.738 62.300 0.006 0.000 0.857 67 V CB 1.844 33.643 31.823 -0.040 0.000 0.985 67 V HN 0.559 nan 8.190 nan 0.000 0.443 68 V N 1.600 121.569 119.914 0.092 0.000 2.960 68 V HA 0.666 4.786 4.120 -0.000 0.000 0.315 68 V C 0.698 176.902 176.094 0.183 0.000 1.087 68 V CA -0.543 61.838 62.300 0.135 0.000 0.982 68 V CB 2.087 34.032 31.823 0.203 0.000 1.039 68 V HN 0.713 nan 8.190 nan 0.000 0.437 69 D N 1.837 122.382 120.400 0.242 0.000 2.120 69 D HA 0.049 4.689 4.640 -0.000 0.000 0.202 69 D C 0.537 176.984 176.300 0.246 0.000 0.972 69 D CA 0.971 55.177 54.000 0.343 0.000 0.837 69 D CB 0.140 41.251 40.800 0.519 0.000 0.989 69 D HN 0.486 nan 8.370 nan 0.000 0.469 70 L N -0.261 121.097 121.223 0.225 0.000 2.386 70 L HA 0.332 4.672 4.340 -0.000 0.000 0.271 70 L C -1.005 175.895 176.870 0.050 0.000 0.993 70 L CA -1.319 53.603 54.840 0.138 0.000 0.819 70 L CB 2.762 44.896 42.059 0.125 0.000 1.294 70 L HN -0.094 nan 8.230 nan 0.000 0.414 71 F N 3.560 123.384 119.950 -0.209 0.000 2.502 71 F HA 0.467 4.994 4.527 -0.000 0.000 0.361 71 F C 0.766 176.193 175.800 -0.623 0.000 1.157 71 F CA 0.872 58.505 58.000 -0.611 0.000 1.096 71 F CB -0.109 38.644 39.000 -0.412 0.000 1.141 71 F HN 0.541 nan 8.300 nan 0.000 0.579 72 G N 2.687 110.792 108.800 -1.159 0.000 2.515 72 G HA2 0.462 4.422 3.960 -0.000 0.000 0.686 72 G HA3 0.462 4.422 3.960 -0.000 0.000 0.686 72 G C -0.418 174.480 174.900 -0.002 0.000 1.274 72 G CA -0.468 44.372 45.100 -0.433 0.000 0.874 72 G HN 1.944 nan 8.290 nan 0.000 0.631 73 G N -0.951 107.907 108.800 0.096 0.000 2.712 73 G HA2 0.264 4.224 3.960 -0.000 0.000 0.683 73 G HA3 0.264 4.224 3.960 -0.000 0.000 0.683 73 G C 1.149 176.135 174.900 0.143 0.000 1.320 73 G CA 0.585 45.788 45.100 0.173 0.000 0.847 73 G HN 2.023 nan 8.290 nan 0.000 0.553 74 S N 0.960 116.700 115.700 0.067 0.000 2.359 74 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 74 S C 0.003 174.583 174.600 -0.035 0.000 1.035 74 S CA 2.307 60.503 58.200 -0.007 0.000 1.018 74 S CB -0.736 62.435 63.200 -0.047 0.000 0.876 74 S HN 0.608 nan 8.310 nan 0.000 0.448 75 P HA -0.088 nan 4.420 nan 0.000 0.215 75 P C 1.334 178.658 177.300 0.039 0.000 1.153 75 P CA 0.851 63.923 63.100 -0.047 0.000 0.853 75 P CB -0.091 31.567 31.700 -0.071 0.000 0.788 76 F N 0.625 120.548 119.950 -0.045 0.000 2.171 76 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 76 F C 1.761 177.521 175.800 -0.067 0.000 1.090 76 F CA 1.434 59.403 58.000 -0.053 0.000 1.293 76 F CB -0.714 38.230 39.000 -0.092 0.000 1.013 76 F HN -0.185 nan 8.300 nan 0.000 0.486 77 N N 1.175 119.838 118.700 -0.062 0.000 2.084 77 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 77 N C 2.100 177.513 175.510 -0.163 0.000 1.030 77 N CA 1.970 54.934 53.050 -0.143 0.000 0.849 77 N CB -0.600 37.877 38.487 -0.017 0.000 1.012 77 N HN 0.372 nan 8.380 nan 0.000 0.423 78 I N 1.168 121.679 120.570 -0.099 0.000 2.208 78 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 78 I C 2.286 178.343 176.117 -0.100 0.000 1.097 78 I CA 1.191 62.446 61.300 -0.075 0.000 1.363 78 I CB -0.340 37.633 38.000 -0.045 0.000 1.051 78 I HN 0.079 nan 8.210 nan 0.000 0.413 79 A N 0.809 123.542 122.820 -0.145 0.000 1.902 79 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 79 A C 2.336 179.798 177.584 -0.203 0.000 1.181 79 A CA 1.283 53.232 52.037 -0.147 0.000 0.623 79 A CB -0.773 18.142 19.000 -0.142 0.000 0.818 79 A HN 0.370 nan 8.150 nan 0.000 0.443 80 L N 0.432 121.432 121.223 -0.372 0.000 2.046 80 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 80 L C 3.054 179.832 176.870 -0.154 0.000 1.077 80 L CA 1.861 56.501 54.840 -0.334 0.000 0.747 80 L CB -0.552 41.223 42.059 -0.474 0.000 0.896 80 L HN 0.664 nan 8.230 nan 0.000 0.432 81 S N -0.948 114.682 115.700 -0.118 0.000 2.419 81 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 81 S C 1.931 176.538 174.600 0.012 0.000 1.016 81 S CA 0.847 59.018 58.200 -0.047 0.000 0.974 81 S CB -0.131 63.049 63.200 -0.033 0.000 0.786 81 S HN 0.253 nan 8.310 nan 0.000 0.492 82 M N 0.886 120.502 119.600 0.027 0.000 2.193 82 M HA 0.226 4.706 4.480 -0.000 0.000 0.265 82 M C 2.353 178.743 176.300 0.150 0.000 1.071 82 M CA 1.177 56.558 55.300 0.134 0.000 1.140 82 M CB -1.286 31.354 32.600 0.068 0.000 1.369 82 M HN 0.442 nan 8.290 nan 0.000 0.423 83 M N 0.887 120.517 119.600 0.049 0.000 2.267 83 M HA -0.227 4.253 4.480 -0.000 0.000 0.263 83 M C 2.392 178.705 176.300 0.023 0.000 1.063 83 M CA 2.175 57.498 55.300 0.039 0.000 1.090 83 M CB -0.229 32.367 32.600 -0.006 0.000 1.392 83 M HN 0.285 nan 8.290 nan 0.000 0.422 84 K N 0.243 120.642 120.400 -0.001 0.000 2.026 84 K HA -0.118 4.201 4.320 -0.000 0.000 0.208 84 K C 1.740 178.300 176.600 -0.067 0.000 1.048 84 K CA 2.141 58.410 56.287 -0.029 0.000 0.929 84 K CB -1.740 30.739 32.500 -0.035 0.000 0.713 84 K HN 0.716 nan 8.250 nan 0.000 0.439 85 E N -0.864 119.272 120.200 -0.106 0.000 2.276 85 E HA 0.290 4.640 4.350 -0.000 0.000 0.193 85 E C 0.488 176.786 176.600 -0.504 0.000 0.983 85 E CA 0.367 56.562 56.400 -0.343 0.000 0.861 85 E CB -0.110 29.287 29.700 -0.505 0.000 0.817 85 E HN 0.729 nan 8.360 nan 0.000 0.485 86 Y N -1.252 119.042 120.300 -0.011 0.000 2.587 86 Y HA 0.376 4.926 4.550 -0.000 0.000 0.337 86 Y C 0.060 175.959 175.900 -0.001 0.000 1.065 86 Y CA -1.005 57.091 58.100 -0.006 0.000 1.126 86 Y CB 1.956 40.413 38.460 -0.005 0.000 1.279 86 Y HN -0.042 nan 8.280 nan 0.000 0.489 87 D N 1.788 122.292 120.400 0.173 0.000 2.551 87 D HA 0.403 5.043 4.640 -0.000 0.000 0.223 87 D C -0.764 175.596 176.300 0.100 0.000 1.144 87 D CA -0.236 53.825 54.000 0.101 0.000 1.025 87 D CB -0.692 40.154 40.800 0.075 0.000 1.085 87 D HN 0.546 nan 8.370 nan 0.000 0.506 88 V N -0.372 119.599 119.914 0.095 0.000 2.864 88 V HA 0.698 4.818 4.120 -0.000 0.000 0.314 88 V C -0.419 175.710 176.094 0.058 0.000 1.073 88 V CA -1.239 61.107 62.300 0.076 0.000 0.956 88 V CB 2.134 34.001 31.823 0.074 0.000 1.023 88 V HN 0.222 nan 8.190 nan 0.000 0.435 89 K N 2.126 122.558 120.400 0.054 0.000 2.207 89 K HA 0.829 5.149 4.320 -0.000 0.000 0.255 89 K C -1.454 175.176 176.600 0.050 0.000 0.941 89 K CA -0.758 55.559 56.287 0.051 0.000 0.825 89 K CB 2.373 34.902 32.500 0.049 0.000 1.119 89 K HN 0.635 nan 8.250 nan 0.000 0.430 90 V N 3.968 123.919 119.914 0.062 0.000 2.604 90 V HA 0.507 4.627 4.120 -0.000 0.000 0.305 90 V C -0.592 175.570 176.094 0.113 0.000 1.043 90 V CA -0.901 61.446 62.300 0.078 0.000 0.888 90 V CB 1.786 33.650 31.823 0.068 0.000 0.995 90 V HN 0.700 nan 8.190 nan 0.000 0.429 91 I N 3.790 124.427 120.570 0.112 0.000 2.608 91 I HA 0.721 4.891 4.170 -0.000 0.000 0.295 91 I C 0.152 176.362 176.117 0.155 0.000 1.049 91 I CA -0.007 61.366 61.300 0.122 0.000 1.063 91 I CB 2.460 40.503 38.000 0.072 0.000 1.248 91 I HN 0.860 nan 8.210 nan 0.000 0.424 92 T N 1.762 116.424 114.554 0.180 0.000 2.949 92 T HA 0.628 4.978 4.350 -0.000 0.000 0.287 92 T C 0.699 175.481 174.700 0.138 0.000 1.034 92 T CA -0.023 62.198 62.100 0.202 0.000 1.018 92 T CB 1.482 70.520 68.868 0.283 0.000 1.135 92 T HN 1.337 nan 8.240 nan 0.000 0.532 93 G N 0.533 109.420 108.800 0.145 0.000 2.221 93 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.265 93 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.265 93 G C 0.044 175.020 174.900 0.127 0.000 1.041 93 G CA 0.091 45.261 45.100 0.117 0.000 0.807 93 G HN 1.105 nan 8.290 nan 0.000 0.502 94 I N 1.664 122.327 120.570 0.154 0.000 2.826 94 I HA 0.251 4.421 4.170 -0.000 0.000 0.295 94 I C 0.810 177.037 176.117 0.184 0.000 1.213 94 I CA 0.482 61.858 61.300 0.127 0.000 1.436 94 I CB 0.074 38.114 38.000 0.068 0.000 1.348 94 I HN 0.588 nan 8.210 nan 0.000 0.570 95 N N 4.519 123.291 118.700 0.120 0.000 2.966 95 N HA 0.304 5.044 4.740 -0.000 0.000 0.314 95 N C 0.487 176.046 175.510 0.082 0.000 1.397 95 N CA -0.935 52.194 53.050 0.131 0.000 0.776 95 N CB 0.776 39.317 38.487 0.090 0.000 1.576 95 N HN 0.510 nan 8.380 nan 0.000 0.592 96 M N 0.347 119.993 119.600 0.076 0.000 2.099 96 M HA 0.102 4.582 4.480 -0.000 0.000 0.262 96 M C -1.371 174.945 176.300 0.026 0.000 1.067 96 M CA 1.533 56.861 55.300 0.046 0.000 1.124 96 M CB -1.411 31.218 32.600 0.047 0.000 1.353 96 M HN 0.500 nan 8.290 nan 0.000 0.410 97 P HA -0.168 nan 4.420 nan 0.000 0.216 97 P C 1.656 178.964 177.300 0.013 0.000 1.153 97 P CA 1.864 64.974 63.100 0.017 0.000 0.858 97 P CB -0.347 31.361 31.700 0.015 0.000 0.789 98 M N -1.824 117.786 119.600 0.016 0.000 2.086 98 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 98 M C 2.118 178.420 176.300 0.003 0.000 1.067 98 M CA 1.605 56.911 55.300 0.010 0.000 1.116 98 M CB -0.984 31.627 32.600 0.018 0.000 1.348 98 M HN -0.078 nan 8.290 nan 0.000 0.407 99 L N -0.101 121.120 121.223 -0.002 0.000 2.056 99 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 99 L C 2.219 179.082 176.870 -0.013 0.000 1.078 99 L CA 1.421 56.249 54.840 -0.020 0.000 0.749 99 L CB -0.478 41.557 42.059 -0.041 0.000 0.901 99 L HN 0.021 nan 8.230 nan 0.000 0.433 100 V N -0.143 119.768 119.914 -0.004 0.000 2.287 100 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 100 V C 2.628 178.727 176.094 0.008 0.000 1.053 100 V CA 2.020 64.320 62.300 0.001 0.000 1.027 100 V CB -0.605 31.222 31.823 0.006 0.000 0.646 100 V HN 0.586 nan 8.190 nan 0.000 0.447 101 E N 0.144 120.351 120.200 0.012 0.000 2.047 101 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 101 E C 1.978 178.595 176.600 0.028 0.000 0.987 101 E CA 1.450 57.863 56.400 0.022 0.000 0.799 101 E CB -0.442 29.267 29.700 0.016 0.000 0.752 101 E HN 0.385 nan 8.360 nan 0.000 0.449 102 L N 0.390 121.622 121.223 0.015 0.000 1.990 102 L HA -0.148 4.192 4.340 -0.000 0.000 0.213 102 L C 2.151 179.032 176.870 0.017 0.000 1.072 102 L CA 1.877 56.726 54.840 0.015 0.000 0.755 102 L CB -0.581 41.475 42.059 -0.004 0.000 0.889 102 L HN 0.318 nan 8.230 nan 0.000 0.432 103 L N -1.093 120.131 121.223 0.002 0.000 2.156 103 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 103 L C 2.419 179.295 176.870 0.011 0.000 1.095 103 L CA 1.385 56.223 54.840 -0.003 0.000 0.770 103 L CB -1.053 40.995 42.059 -0.018 0.000 0.914 103 L HN 0.515 nan 8.230 nan 0.000 0.439 104 T N -4.022 110.543 114.554 0.018 0.000 2.942 104 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 104 T C 1.583 176.303 174.700 0.033 0.000 1.062 104 T CA 0.932 63.045 62.100 0.022 0.000 1.139 104 T CB -0.208 68.674 68.868 0.023 0.000 0.883 104 T HN 0.321 nan 8.240 nan 0.000 0.468 105 S N -0.111 115.624 115.700 0.058 0.000 2.561 105 S HA 0.318 4.788 4.470 -0.000 0.000 0.245 105 S C 1.319 175.976 174.600 0.095 0.000 1.001 105 S CA -0.631 57.621 58.200 0.088 0.000 1.002 105 S CB -0.383 62.928 63.200 0.185 0.000 0.805 105 S HN 0.287 nan 8.310 nan 0.000 0.458 106 I N 2.231 122.834 120.570 0.056 0.000 2.454 106 I HA 0.041 4.211 4.170 -0.000 0.000 0.254 106 I C 0.853 176.996 176.117 0.045 0.000 1.156 106 I CA 1.248 62.579 61.300 0.052 0.000 1.433 106 I CB -0.143 37.874 38.000 0.028 0.000 1.082 106 I HN 0.323 nan 8.210 nan 0.000 0.432 107 N N -0.706 118.005 118.700 0.019 0.000 2.273 107 N HA 0.170 4.910 4.740 -0.000 0.000 0.231 107 N C 0.973 176.454 175.510 -0.049 0.000 1.134 107 N CA 0.242 53.291 53.050 -0.003 0.000 0.856 107 N CB 1.110 39.593 38.487 -0.005 0.000 1.068 107 N HN 0.227 nan 8.380 nan 0.000 0.510 108 V N -0.674 119.192 119.914 -0.080 0.000 3.307 108 V HA 0.218 4.338 4.120 -0.000 0.000 0.244 108 V C -0.306 175.516 176.094 -0.455 0.000 1.196 108 V CA 0.641 62.769 62.300 -0.286 0.000 1.132 108 V CB 0.127 31.724 31.823 -0.376 0.000 0.875 108 V HN 0.042 nan 8.190 nan 0.000 0.468 109 Y N 0.658 120.964 120.300 0.009 0.000 2.570 109 Y HA 0.471 5.020 4.550 -0.000 0.000 0.345 109 Y C 0.025 175.932 175.900 0.012 0.000 1.014 109 Y CA -2.045 56.061 58.100 0.010 0.000 1.063 109 Y CB 0.731 39.197 38.460 0.009 0.000 1.272 109 Y HN 0.145 nan 8.280 nan 0.000 0.477 110 D N -0.358 120.155 120.400 0.188 0.000 2.399 110 D HA -0.015 4.625 4.640 -0.000 0.000 0.241 110 D C 0.567 176.931 176.300 0.107 0.000 1.133 110 D CA 0.126 54.194 54.000 0.113 0.000 0.890 110 D CB 1.510 42.362 40.800 0.087 0.000 1.201 110 D HN 0.657 nan 8.370 nan 0.000 0.432 111 T N 2.171 116.771 114.554 0.077 0.000 2.649 111 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 111 T C 1.849 176.577 174.700 0.047 0.000 1.036 111 T CA 2.368 64.505 62.100 0.062 0.000 1.157 111 T CB -0.465 68.434 68.868 0.053 0.000 0.861 111 T HN 0.582 nan 8.240 nan 0.000 0.445 112 T N 1.198 115.778 114.554 0.044 0.000 2.652 112 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 112 T C 2.567 177.272 174.700 0.009 0.000 1.039 112 T CA 1.953 64.070 62.100 0.028 0.000 1.153 112 T CB -0.660 68.225 68.868 0.029 0.000 0.863 112 T HN 0.715 nan 8.240 nan 0.000 0.428 113 E N 0.942 121.150 120.200 0.013 0.000 2.110 113 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 113 E C 2.021 178.548 176.600 -0.121 0.000 0.988 113 E CA 1.278 57.651 56.400 -0.044 0.000 0.804 113 E CB -0.987 28.710 29.700 -0.006 0.000 0.745 113 E HN 0.374 nan 8.360 nan 0.000 0.458 114 L N 0.068 121.262 121.223 -0.047 0.000 1.989 114 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 114 L C 2.589 179.424 176.870 -0.057 0.000 1.071 114 L CA 1.820 56.628 54.840 -0.053 0.000 0.749 114 L CB -0.304 41.796 42.059 0.069 0.000 0.890 114 L HN 0.419 nan 8.230 nan 0.000 0.431 115 L N -1.151 120.059 121.223 -0.021 0.000 2.141 115 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 115 L C 2.681 179.535 176.870 -0.028 0.000 1.094 115 L CA 1.343 56.176 54.840 -0.011 0.000 0.763 115 L CB -0.809 41.257 42.059 0.012 0.000 0.908 115 L HN 0.334 nan 8.230 nan 0.000 0.437 116 E N 0.681 120.855 120.200 -0.044 0.000 2.051 116 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 116 E C 1.863 178.417 176.600 -0.076 0.000 0.991 116 E CA 1.685 58.054 56.400 -0.053 0.000 0.799 116 E CB -0.227 29.439 29.700 -0.057 0.000 0.748 116 E HN 0.554 nan 8.360 nan 0.000 0.449 117 N N 0.746 119.370 118.700 -0.126 0.000 2.084 117 N HA -0.097 4.643 4.740 -0.000 0.000 0.190 117 N C 2.115 177.573 175.510 -0.086 0.000 1.030 117 N CA 1.887 54.848 53.050 -0.148 0.000 0.849 117 N CB -0.668 37.652 38.487 -0.279 0.000 1.012 117 N HN 0.737 nan 8.380 nan 0.000 0.423 118 I N -1.669 118.863 120.570 -0.064 0.000 2.676 118 I HA -0.032 4.138 4.170 -0.000 0.000 0.259 118 I C 2.185 178.291 176.117 -0.019 0.000 1.194 118 I CA 1.022 62.303 61.300 -0.031 0.000 1.473 118 I CB -0.220 37.772 38.000 -0.015 0.000 1.096 118 I HN -0.061 nan 8.210 nan 0.000 0.443 119 S N 1.307 116.994 115.700 -0.021 0.000 2.368 119 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 119 S C 2.345 176.934 174.600 -0.019 0.000 1.030 119 S CA 2.105 60.297 58.200 -0.014 0.000 0.999 119 S CB -0.366 62.826 63.200 -0.014 0.000 0.844 119 S HN 0.584 nan 8.310 nan 0.000 0.459 120 K N 0.758 121.141 120.400 -0.029 0.000 2.057 120 K HA 0.097 4.417 4.320 -0.000 0.000 0.206 120 K C 2.070 178.657 176.600 -0.021 0.000 1.050 120 K CA 1.348 57.619 56.287 -0.028 0.000 0.935 120 K CB -1.056 31.422 32.500 -0.036 0.000 0.715 120 K HN 0.674 nan 8.250 nan 0.000 0.439 121 I N 0.491 121.048 120.570 -0.022 0.000 2.226 121 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 121 I C 2.693 178.807 176.117 -0.005 0.000 1.100 121 I CA 1.616 62.908 61.300 -0.013 0.000 1.374 121 I CB -0.605 37.387 38.000 -0.013 0.000 1.057 121 I HN 0.540 nan 8.210 nan 0.000 0.413 122 G N 0.678 109.477 108.800 -0.002 0.000 2.402 122 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 122 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 122 G C 1.736 176.637 174.900 0.002 0.000 1.162 122 G CA 0.532 45.635 45.100 0.006 0.000 0.777 122 G HN 0.301 nan 8.290 nan 0.000 0.539 123 K N 0.292 120.689 120.400 -0.006 0.000 2.025 123 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 123 K C 2.144 178.739 176.600 -0.009 0.000 1.049 123 K CA 1.319 57.600 56.287 -0.010 0.000 0.933 123 K CB -0.108 32.382 32.500 -0.017 0.000 0.714 123 K HN 0.085 nan 8.250 nan 0.000 0.438 124 D N 0.132 120.527 120.400 -0.009 0.000 2.178 124 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 124 D C 1.790 178.087 176.300 -0.004 0.000 0.980 124 D CA 1.116 55.111 54.000 -0.008 0.000 0.842 124 D CB -0.377 40.418 40.800 -0.009 0.000 0.948 124 D HN 0.372 nan 8.370 nan 0.000 0.472 125 G N -0.111 108.688 108.800 -0.001 0.000 2.744 125 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.211 125 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.211 125 G C 0.659 175.561 174.900 0.002 0.000 1.143 125 G CA -0.169 44.933 45.100 0.003 0.000 0.788 125 G HN 0.224 nan 8.290 nan 0.000 0.534 126 I N 1.081 121.651 120.570 -0.001 0.000 2.301 126 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 126 I C -0.329 175.784 176.117 -0.006 0.000 1.046 126 I CA -0.107 61.191 61.300 -0.003 0.000 1.282 126 I CB 1.138 39.134 38.000 -0.006 0.000 1.409 126 I HN -0.112 nan 8.210 nan 0.000 0.484 127 K N 5.038 125.435 120.400 -0.005 0.000 2.468 127 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 127 K C -1.303 175.293 176.600 -0.007 0.000 0.932 127 K CA -0.810 55.473 56.287 -0.006 0.000 0.794 127 K CB 3.135 35.632 32.500 -0.004 0.000 1.241 127 K HN 0.159 nan 8.250 nan 0.000 0.428 128 V N 4.729 124.638 119.914 -0.008 0.000 2.432 128 V HA 0.309 4.428 4.120 -0.000 0.000 0.275 128 V C 0.282 176.372 176.094 -0.007 0.000 1.043 128 V CA -0.601 61.694 62.300 -0.008 0.000 0.925 128 V CB 0.678 32.495 31.823 -0.009 0.000 0.985 128 V HN 0.586 nan 8.190 nan 0.000 0.466 129 I N 0.000 120.566 120.570 -0.006 0.000 2.984 129 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 129 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 129 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494