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 2p2c_1_S DATA FIRST_RESID 13 DATA SEQUENCE DLGKKLLEAA RAGQDDEVRI LMANGADVNA TDWLGHTPLH LAAKTGHLEI DATA SEQUENCE VEVLLKYGAD VNAWDNYGAT PLHLAADNGH LEIVEVLLKH GADVNAKDYE DATA SEQUENCE GFTPLHLAAY DGHLEIVEVL LKYGADVNAQ DKFGKTAFDI SIDNGNEDLA DATA SEQUENCE EIL 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.307 176.300 0.012 0.000 2.045 13 D CA 0.000 54.008 54.000 0.014 0.000 0.868 13 D CB 0.000 40.812 40.800 0.020 0.000 0.688 14 L N 0.735 121.963 121.223 0.008 0.000 2.230 14 L HA -0.203 4.137 4.340 0.001 0.000 0.217 14 L C 2.542 179.415 176.870 0.005 0.000 1.090 14 L CA 2.340 57.183 54.840 0.005 0.000 0.771 14 L CB -1.528 40.532 42.059 0.002 0.000 0.892 14 L HN 0.328 nan 8.230 nan 0.000 0.438 15 G N 0.504 109.308 108.800 0.007 0.000 2.513 15 G HA2 -0.274 3.686 3.960 0.001 0.000 0.219 15 G HA3 -0.274 3.686 3.960 0.001 0.000 0.219 15 G C 1.045 175.947 174.900 0.004 0.000 1.160 15 G CA 0.279 45.382 45.100 0.004 0.000 0.767 15 G HN 0.360 nan 8.290 nan 0.000 0.571 16 K N 1.149 121.556 120.400 0.011 0.000 2.972 16 K HA 0.048 4.368 4.320 0.001 0.000 0.257 16 K C 0.739 177.345 176.600 0.011 0.000 1.118 16 K CA 0.223 56.519 56.287 0.015 0.000 1.142 16 K CB 0.003 32.520 32.500 0.027 0.000 1.252 16 K HN 0.441 nan 8.250 nan 0.000 0.266 17 K N 1.278 121.679 120.400 0.001 0.000 2.373 17 K HA 0.094 4.415 4.320 0.001 0.000 0.202 17 K C 1.436 178.031 176.600 -0.008 0.000 1.025 17 K CA 0.013 56.299 56.287 -0.002 0.000 1.115 17 K CB 0.254 32.750 32.500 -0.006 0.000 0.858 17 K HN 0.372 nan 8.250 nan 0.000 0.525 18 L N -2.005 119.211 121.223 -0.011 0.000 2.298 18 L HA 0.123 4.463 4.340 0.001 0.000 0.209 18 L C 1.297 178.160 176.870 -0.011 0.000 1.084 18 L CA 0.193 55.022 54.840 -0.019 0.000 0.816 18 L CB -0.373 41.666 42.059 -0.033 0.000 0.967 18 L HN -0.097 nan 8.230 nan 0.000 0.460 19 L N 0.953 122.177 121.223 0.002 0.000 2.013 19 L HA -0.186 4.154 4.340 0.001 0.000 0.212 19 L C 2.855 179.724 176.870 -0.001 0.000 1.073 19 L CA 1.745 56.591 54.840 0.010 0.000 0.753 19 L CB -1.146 40.934 42.059 0.035 0.000 0.890 19 L HN 0.308 nan 8.230 nan 0.000 0.432 20 E N -0.362 119.840 120.200 0.004 0.000 2.130 20 E HA -0.249 4.101 4.350 0.001 0.000 0.196 20 E C 2.238 178.828 176.600 -0.016 0.000 0.998 20 E CA 1.603 58.002 56.400 -0.001 0.000 0.806 20 E CB -0.253 29.448 29.700 0.001 0.000 0.738 20 E HN 0.562 nan 8.360 nan 0.000 0.459 21 A N 0.964 123.773 122.820 -0.018 0.000 1.943 21 A HA 0.179 4.499 4.320 0.001 0.000 0.213 21 A C 2.388 179.943 177.584 -0.048 0.000 1.181 21 A CA 1.187 53.211 52.037 -0.022 0.000 0.653 21 A CB -0.329 18.664 19.000 -0.012 0.000 0.833 21 A HN 0.236 nan 8.150 nan 0.000 0.451 22 A N 0.882 123.672 122.820 -0.050 0.000 1.986 22 A HA -0.203 4.117 4.320 0.001 0.000 0.220 22 A C 2.109 179.594 177.584 -0.165 0.000 1.171 22 A CA 1.889 53.882 52.037 -0.072 0.000 0.640 22 A CB -0.439 18.539 19.000 -0.037 0.000 0.811 22 A HN 0.691 nan 8.150 nan 0.000 0.451 23 R N -1.521 118.890 120.500 -0.149 0.000 2.393 23 R HA 0.586 4.927 4.340 0.001 0.000 0.244 23 R C 0.429 176.605 176.300 -0.207 0.000 0.920 23 R CA 0.619 56.596 56.100 -0.204 0.000 1.076 23 R CB -0.051 30.179 30.300 -0.118 0.000 1.119 23 R HN 0.338 nan 8.270 nan 0.000 0.524 24 A N 0.087 122.812 122.820 -0.158 0.000 2.344 24 A HA 0.677 4.997 4.320 0.001 0.000 0.307 24 A C -0.007 177.595 177.584 0.031 0.000 1.151 24 A CA -0.722 51.281 52.037 -0.057 0.000 0.842 24 A CB 1.114 20.104 19.000 -0.017 0.000 1.350 24 A HN 0.260 nan 8.150 nan 0.000 0.459 25 G N 0.198 109.062 108.800 0.107 0.000 2.985 25 G HA2 0.488 4.448 3.960 0.001 0.000 0.282 25 G HA3 0.488 4.448 3.960 0.001 0.000 0.282 25 G C -0.364 174.589 174.900 0.088 0.000 0.791 25 G CA 0.075 45.270 45.100 0.158 0.000 1.934 25 G HN 0.554 nan 8.290 nan 0.000 0.563 26 Q N 0.896 120.755 119.800 0.099 0.000 2.380 26 Q HA 0.130 4.471 4.340 0.001 0.000 0.245 26 Q C -0.815 175.218 176.000 0.056 0.000 0.893 26 Q CA -0.685 55.149 55.803 0.053 0.000 0.922 26 Q CB 2.081 30.835 28.738 0.027 0.000 1.432 26 Q HN 0.377 nan 8.270 nan 0.000 0.434 27 D N 1.107 121.530 120.400 0.039 0.000 2.615 27 D HA -0.042 4.598 4.640 0.001 0.000 0.259 27 D C 0.437 176.744 176.300 0.011 0.000 0.999 27 D CA 0.601 54.619 54.000 0.030 0.000 0.938 27 D CB 0.444 41.256 40.800 0.021 0.000 1.121 27 D HN 0.460 nan 8.370 nan 0.000 0.487 28 D N 1.025 121.430 120.400 0.007 0.000 2.123 28 D HA -0.179 4.461 4.640 0.001 0.000 0.196 28 D C 1.838 178.135 176.300 -0.006 0.000 0.992 28 D CA 1.268 55.270 54.000 0.002 0.000 0.833 28 D CB 0.144 40.946 40.800 0.002 0.000 0.954 28 D HN 0.077 nan 8.370 nan 0.000 0.455 29 E N 0.444 120.641 120.200 -0.005 0.000 2.021 29 E HA -0.191 4.159 4.350 0.001 0.000 0.200 29 E C 1.991 178.574 176.600 -0.029 0.000 1.015 29 E CA 1.434 57.826 56.400 -0.013 0.000 0.824 29 E CB -0.527 29.169 29.700 -0.008 0.000 0.762 29 E HN 0.132 nan 8.360 nan 0.000 0.454 30 V N 1.172 121.069 119.914 -0.028 0.000 2.363 30 V HA -0.360 3.760 4.120 0.001 0.000 0.254 30 V C 2.506 178.543 176.094 -0.094 0.000 1.074 30 V CA 2.506 64.775 62.300 -0.053 0.000 1.069 30 V CB -0.768 31.034 31.823 -0.035 0.000 0.659 30 V HN 0.256 nan 8.190 nan 0.000 0.455 31 R N -0.265 120.194 120.500 -0.069 0.000 2.070 31 R HA -0.079 4.262 4.340 0.001 0.000 0.233 31 R C 2.322 178.561 176.300 -0.102 0.000 1.137 31 R CA 1.881 57.932 56.100 -0.082 0.000 0.945 31 R CB -0.500 29.788 30.300 -0.019 0.000 0.845 31 R HN 0.415 nan 8.270 nan 0.000 0.430 32 I N 1.156 121.691 120.570 -0.058 0.000 2.069 32 I HA -0.368 3.803 4.170 0.001 0.000 0.237 32 I C 2.386 178.462 176.117 -0.069 0.000 1.053 32 I CA 1.612 62.885 61.300 -0.045 0.000 1.311 32 I CB -0.436 37.549 38.000 -0.026 0.000 1.030 32 I HN 0.155 nan 8.210 nan 0.000 0.398 33 L N -0.629 120.548 121.223 -0.076 0.000 2.043 33 L HA -0.287 4.053 4.340 0.001 0.000 0.212 33 L C 2.670 179.460 176.870 -0.134 0.000 1.075 33 L CA 1.189 55.980 54.840 -0.081 0.000 0.752 33 L CB -0.478 41.540 42.059 -0.068 0.000 0.891 33 L HN 0.337 nan 8.230 nan 0.000 0.432 34 M N -0.654 118.797 119.600 -0.248 0.000 2.117 34 M HA -0.136 4.344 4.480 0.001 0.000 0.262 34 M C 2.583 178.683 176.300 -0.333 0.000 1.065 34 M CA 1.941 56.949 55.300 -0.488 0.000 1.114 34 M CB -1.532 30.428 32.600 -1.067 0.000 1.361 34 M HN 0.279 nan 8.290 nan 0.000 0.408 35 A N 0.302 123.016 122.820 -0.176 0.000 1.940 35 A HA -0.166 4.155 4.320 0.001 0.000 0.219 35 A C 1.943 179.542 177.584 0.026 0.000 1.176 35 A CA 1.681 53.725 52.037 0.012 0.000 0.631 35 A CB -1.011 18.003 19.000 0.024 0.000 0.814 35 A HN 0.661 nan 8.150 nan 0.000 0.446 36 N N -0.546 118.147 118.700 -0.012 0.000 2.515 36 N HA 0.122 4.862 4.740 0.001 0.000 0.191 36 N C 0.796 176.314 175.510 0.012 0.000 1.182 36 N CA 0.558 53.610 53.050 0.003 0.000 0.879 36 N CB -0.014 38.468 38.487 -0.008 0.000 0.984 36 N HN 0.647 nan 8.380 nan 0.000 0.453 37 G N 0.947 109.760 108.800 0.021 0.000 2.212 37 G HA2 -0.265 3.696 3.960 0.001 0.000 0.255 37 G HA3 -0.265 3.696 3.960 0.001 0.000 0.255 37 G C 0.157 175.069 174.900 0.020 0.000 1.062 37 G CA 0.097 45.222 45.100 0.042 0.000 0.815 37 G HN 0.480 nan 8.290 nan 0.000 0.497 38 A N -0.162 122.649 122.820 -0.016 0.000 2.462 38 A HA 0.488 4.809 4.320 0.001 0.000 0.243 38 A C 0.619 178.206 177.584 0.005 0.000 1.076 38 A CA 0.584 52.612 52.037 -0.015 0.000 0.773 38 A CB 0.339 19.313 19.000 -0.043 0.000 1.010 38 A HN 0.688 nan 8.150 nan 0.000 0.493 39 D N 2.149 122.560 120.400 0.018 0.000 2.346 39 D HA 0.057 4.697 4.640 0.001 0.000 0.267 39 D C 0.644 176.964 176.300 0.034 0.000 1.320 39 D CA 0.355 54.375 54.000 0.034 0.000 0.951 39 D CB 0.508 41.329 40.800 0.035 0.000 1.079 39 D HN 0.205 nan 8.370 nan 0.000 0.509 40 V N 4.173 124.114 119.914 0.045 0.000 3.515 40 V HA 0.009 4.129 4.120 0.001 0.000 0.298 40 V C 0.379 176.509 176.094 0.059 0.000 1.206 40 V CA 0.928 63.257 62.300 0.048 0.000 1.253 40 V CB -1.368 30.502 31.823 0.078 0.000 1.035 40 V HN 0.569 nan 8.190 nan 0.000 0.428 41 N N 0.267 119.003 118.700 0.060 0.000 2.387 41 N HA 0.437 5.177 4.740 0.001 0.000 0.259 41 N C 0.169 175.721 175.510 0.070 0.000 1.369 41 N CA 0.135 53.228 53.050 0.072 0.000 0.867 41 N CB 0.805 39.334 38.487 0.071 0.000 1.341 41 N HN 0.481 nan 8.380 nan 0.000 0.495 42 A N 0.678 123.535 122.820 0.061 0.000 2.366 42 A HA 0.515 4.835 4.320 0.001 0.000 0.249 42 A C 0.624 178.248 177.584 0.067 0.000 1.084 42 A CA 0.224 52.295 52.037 0.057 0.000 0.794 42 A CB 0.257 19.284 19.000 0.046 0.000 1.034 42 A HN 0.226 nan 8.150 nan 0.000 0.491 43 T N -0.853 113.736 114.554 0.058 0.000 2.901 43 T HA 0.661 5.011 4.350 0.001 0.000 0.293 43 T C -0.889 173.850 174.700 0.064 0.000 1.084 43 T CA -0.839 61.289 62.100 0.047 0.000 1.008 43 T CB 1.452 70.331 68.868 0.017 0.000 1.170 43 T HN 0.486 nan 8.240 nan 0.000 0.509 44 D N -0.237 120.197 120.400 0.056 0.000 2.529 44 D HA 0.342 4.983 4.640 0.001 0.000 0.273 44 D C 0.802 177.185 176.300 0.139 0.000 1.197 44 D CA -0.750 53.342 54.000 0.152 0.000 1.070 44 D CB 0.366 41.264 40.800 0.162 0.000 1.134 44 D HN 0.905 nan 8.370 nan 0.000 0.590 45 W N -0.072 121.206 121.300 -0.036 0.000 2.721 45 W HA 0.071 4.732 4.660 0.001 0.000 0.245 45 W C 0.160 176.625 176.519 -0.089 0.000 1.276 45 W CA 0.328 57.644 57.345 -0.048 0.000 1.342 45 W CB -0.178 29.263 29.460 -0.031 0.000 1.135 45 W HN 0.108 nan 8.180 nan 0.000 0.654 46 L N 1.037 121.910 121.223 -0.584 0.000 2.638 46 L HA 0.430 4.770 4.340 0.001 0.000 0.232 46 L C 1.923 178.392 176.870 -0.669 0.000 1.099 46 L CA 0.658 55.004 54.840 -0.823 0.000 0.883 46 L CB -0.288 41.128 42.059 -1.072 0.000 1.136 46 L HN 0.351 nan 8.230 nan 0.000 0.492 47 G N -0.628 107.912 108.800 -0.433 0.000 2.213 47 G HA2 -0.243 3.717 3.960 0.001 0.000 0.226 47 G HA3 -0.243 3.717 3.960 0.001 0.000 0.226 47 G C 0.149 174.804 174.900 -0.408 0.000 0.992 47 G CA -0.204 44.672 45.100 -0.375 0.000 0.632 47 G HN 0.456 nan 8.290 nan 0.000 0.511 48 H N 1.649 120.505 119.070 -0.357 0.000 2.929 48 H HA 0.463 5.019 4.556 0.001 0.000 0.358 48 H C 1.214 176.484 175.328 -0.096 0.000 1.111 48 H CA 1.472 57.294 56.048 -0.376 0.000 1.409 48 H CB 0.719 30.324 29.762 -0.262 0.000 1.373 48 H HN 0.465 nan 8.280 nan 0.000 0.610 49 T N -0.708 113.994 114.554 0.247 0.000 2.940 49 T HA 0.235 4.585 4.350 0.001 0.000 0.288 49 T C -2.028 172.784 174.700 0.186 0.000 1.045 49 T CA -2.295 59.946 62.100 0.234 0.000 1.018 49 T CB 1.868 70.910 68.868 0.291 0.000 1.151 49 T HN 0.232 nan 8.240 nan 0.000 0.529 50 P HA -0.108 nan 4.420 nan 0.000 0.216 50 P C 1.730 179.062 177.300 0.053 0.000 1.157 50 P CA 0.511 63.645 63.100 0.057 0.000 0.880 50 P CB -0.052 31.666 31.700 0.030 0.000 0.791 51 L N -1.222 120.029 121.223 0.047 0.000 2.012 51 L HA -0.230 4.110 4.340 0.001 0.000 0.210 51 L C 2.218 179.099 176.870 0.019 0.000 1.073 51 L CA 2.040 56.881 54.840 0.000 0.000 0.748 51 L CB -1.543 40.484 42.059 -0.053 0.000 0.891 51 L HN 0.034 nan 8.230 nan 0.000 0.431 52 H N -0.920 118.170 119.070 0.033 0.000 2.251 52 H HA -0.215 4.342 4.556 0.001 0.000 0.294 52 H C 2.234 177.561 175.328 -0.001 0.000 1.078 52 H CA 2.540 58.621 56.048 0.055 0.000 1.246 52 H CB -0.309 29.535 29.762 0.136 0.000 1.358 52 H HN 0.282 nan 8.280 nan 0.000 0.488 53 L N -0.236 121.054 121.223 0.113 0.000 2.043 53 L HA -0.270 4.071 4.340 0.001 0.000 0.212 53 L C 2.777 179.616 176.870 -0.052 0.000 1.075 53 L CA 1.092 55.907 54.840 -0.043 0.000 0.752 53 L CB -0.709 41.312 42.059 -0.063 0.000 0.891 53 L HN 0.399 nan 8.230 nan 0.000 0.432 54 A N -0.107 122.699 122.820 -0.023 0.000 1.898 54 A HA -0.065 4.255 4.320 0.001 0.000 0.216 54 A C 2.566 180.182 177.584 0.053 0.000 1.181 54 A CA 1.527 53.553 52.037 -0.018 0.000 0.620 54 A CB -0.589 18.415 19.000 0.007 0.000 0.819 54 A HN 0.392 nan 8.150 nan 0.000 0.442 55 A N 0.140 122.989 122.820 0.048 0.000 1.845 55 A HA -0.196 4.125 4.320 0.001 0.000 0.215 55 A C 2.177 179.825 177.584 0.107 0.000 1.195 55 A CA 2.080 54.156 52.037 0.066 0.000 0.616 55 A CB -0.572 18.437 19.000 0.014 0.000 0.832 55 A HN 0.534 nan 8.150 nan 0.000 0.443 56 K N -0.464 119.976 120.400 0.067 0.000 2.032 56 K HA -0.186 4.134 4.320 0.001 0.000 0.209 56 K C 2.037 178.694 176.600 0.096 0.000 1.048 56 K CA 2.219 58.525 56.287 0.032 0.000 0.927 56 K CB -0.419 32.072 32.500 -0.014 0.000 0.712 56 K HN 0.626 nan 8.250 nan 0.000 0.441 57 T N -3.101 111.520 114.554 0.112 0.000 3.023 57 T HA 0.123 4.473 4.350 0.001 0.000 0.266 57 T C 1.135 176.076 174.700 0.401 0.000 1.093 57 T CA 0.649 62.860 62.100 0.184 0.000 1.129 57 T CB -0.040 68.806 68.868 -0.036 0.000 0.899 57 T HN 0.429 nan 8.240 nan 0.000 0.491 58 G N 1.408 110.446 108.800 0.396 0.000 2.325 58 G HA2 -0.159 3.802 3.960 0.001 0.000 0.248 58 G HA3 -0.159 3.802 3.960 0.001 0.000 0.248 58 G C -0.505 174.472 174.900 0.129 0.000 1.108 58 G CA -0.321 44.852 45.100 0.120 0.000 0.881 58 G HN 0.691 nan 8.290 nan 0.000 0.494 59 H N -0.153 118.895 119.070 -0.037 0.000 2.486 59 H HA 0.408 4.964 4.556 0.001 0.000 0.239 59 H C 1.524 176.829 175.328 -0.038 0.000 1.480 59 H CA -0.364 55.656 56.048 -0.045 0.000 1.324 59 H CB 0.796 30.543 29.762 -0.024 0.000 1.486 59 H HN 0.297 nan 8.280 nan 0.000 0.544 60 L N 1.398 122.628 121.223 0.011 0.000 2.021 60 L HA -0.225 4.116 4.340 0.001 0.000 0.215 60 L C 1.869 178.739 176.870 -0.001 0.000 1.074 60 L CA 2.001 56.836 54.840 -0.007 0.000 0.760 60 L CB -0.127 41.907 42.059 -0.040 0.000 0.889 60 L HN 0.546 nan 8.230 nan 0.000 0.433 61 E N -0.475 119.721 120.200 -0.006 0.000 2.130 61 E HA -0.240 4.111 4.350 0.001 0.000 0.196 61 E C 2.159 178.772 176.600 0.022 0.000 0.998 61 E CA 1.897 58.299 56.400 0.003 0.000 0.806 61 E CB -0.254 29.442 29.700 -0.007 0.000 0.738 61 E HN 0.682 nan 8.360 nan 0.000 0.459 62 I N 0.192 120.788 120.570 0.045 0.000 2.716 62 I HA -0.153 4.018 4.170 0.001 0.000 0.259 62 I C 2.180 178.311 176.117 0.024 0.000 1.172 62 I CA 0.312 61.637 61.300 0.041 0.000 1.478 62 I CB 0.012 38.050 38.000 0.064 0.000 1.104 62 I HN -0.060 nan 8.210 nan 0.000 0.439 63 V N 0.902 120.827 119.914 0.018 0.000 2.515 63 V HA -0.192 3.929 4.120 0.001 0.000 0.250 63 V C 2.400 178.469 176.094 -0.041 0.000 1.058 63 V CA 1.633 63.924 62.300 -0.015 0.000 1.064 63 V CB -0.597 31.212 31.823 -0.023 0.000 0.675 63 V HN 0.420 nan 8.190 nan 0.000 0.461 64 E N -0.075 120.111 120.200 -0.023 0.000 2.021 64 E HA -0.145 4.205 4.350 0.001 0.000 0.189 64 E C 2.354 178.975 176.600 0.036 0.000 0.980 64 E CA 1.338 57.728 56.400 -0.016 0.000 0.803 64 E CB -0.491 29.212 29.700 0.005 0.000 0.766 64 E HN 0.428 nan 8.360 nan 0.000 0.449 65 V N 1.838 121.785 119.914 0.054 0.000 2.469 65 V HA -0.236 3.884 4.120 0.001 0.000 0.251 65 V C 2.186 178.366 176.094 0.143 0.000 1.064 65 V CA 1.374 63.737 62.300 0.106 0.000 1.066 65 V CB -0.360 31.506 31.823 0.072 0.000 0.667 65 V HN 0.205 nan 8.190 nan 0.000 0.461 66 L N -0.808 120.459 121.223 0.072 0.000 1.976 66 L HA -0.162 4.179 4.340 0.001 0.000 0.209 66 L C 2.501 179.437 176.870 0.109 0.000 1.071 66 L CA 2.052 56.935 54.840 0.072 0.000 0.746 66 L CB -0.506 41.566 42.059 0.022 0.000 0.890 66 L HN 0.306 nan 8.230 nan 0.000 0.432 67 L N -0.266 120.988 121.223 0.052 0.000 2.129 67 L HA -0.255 4.085 4.340 0.001 0.000 0.212 67 L C 2.508 179.458 176.870 0.135 0.000 1.087 67 L CA 1.015 55.892 54.840 0.060 0.000 0.757 67 L CB -0.423 41.588 42.059 -0.080 0.000 0.896 67 L HN 0.182 nan 8.230 nan 0.000 0.434 68 K N -0.476 120.012 120.400 0.148 0.000 2.283 68 K HA -0.133 4.187 4.320 0.001 0.000 0.202 68 K C 0.559 177.176 176.600 0.028 0.000 1.048 68 K CA 1.060 57.411 56.287 0.108 0.000 0.948 68 K CB -0.063 32.514 32.500 0.128 0.000 0.742 68 K HN 0.195 nan 8.250 nan 0.000 0.458 69 Y N 0.070 120.389 120.300 0.031 0.000 2.897 69 Y HA 0.253 4.804 4.550 0.001 0.000 0.372 69 Y C 0.992 176.907 175.900 0.026 0.000 1.034 69 Y CA -0.274 57.841 58.100 0.025 0.000 1.627 69 Y CB 0.340 38.812 38.460 0.021 0.000 1.474 69 Y HN 0.207 nan 8.280 nan 0.000 0.517 70 G N 0.374 109.224 108.800 0.084 0.000 2.233 70 G HA2 -0.300 3.660 3.960 0.001 0.000 0.270 70 G HA3 -0.300 3.660 3.960 0.001 0.000 0.270 70 G C 0.541 175.488 174.900 0.079 0.000 1.011 70 G CA 0.178 45.318 45.100 0.066 0.000 0.762 70 G HN 0.760 nan 8.290 nan 0.000 0.511 71 A N -0.045 122.833 122.820 0.096 0.000 2.520 71 A HA 0.435 4.755 4.320 0.001 0.000 0.245 71 A C 0.636 178.244 177.584 0.041 0.000 1.072 71 A CA 0.620 52.698 52.037 0.070 0.000 0.761 71 A CB 0.336 19.373 19.000 0.061 0.000 1.004 71 A HN 0.565 nan 8.150 nan 0.000 0.499 72 D N 2.433 122.850 120.400 0.028 0.000 2.358 72 D HA 0.077 4.718 4.640 0.001 0.000 0.258 72 D C 0.762 177.039 176.300 -0.038 0.000 1.223 72 D CA 0.220 54.221 54.000 0.003 0.000 0.886 72 D CB 1.148 41.955 40.800 0.012 0.000 1.120 72 D HN 0.192 nan 8.370 nan 0.000 0.482 73 V N 4.255 124.141 119.914 -0.046 0.000 3.406 73 V HA 0.060 4.181 4.120 0.001 0.000 0.263 73 V C 0.330 176.342 176.094 -0.137 0.000 1.172 73 V CA 0.662 62.911 62.300 -0.086 0.000 1.140 73 V CB -0.378 31.421 31.823 -0.041 0.000 0.784 73 V HN 0.443 nan 8.190 nan 0.000 0.467 74 N N 1.551 120.167 118.700 -0.141 0.000 2.806 74 N HA 0.494 5.234 4.740 0.001 0.000 0.315 74 N C -0.257 175.093 175.510 -0.267 0.000 1.738 74 N CA 0.480 53.403 53.050 -0.211 0.000 0.993 74 N CB 1.009 39.368 38.487 -0.212 0.000 1.324 74 N HN 0.517 nan 8.380 nan 0.000 0.493 75 A N 0.248 122.960 122.820 -0.180 0.000 2.281 75 A HA 0.843 5.164 4.320 0.001 0.000 0.329 75 A C -0.884 176.820 177.584 0.200 0.000 1.122 75 A CA -0.499 51.532 52.037 -0.010 0.000 0.850 75 A CB 1.132 20.211 19.000 0.132 0.000 1.207 75 A HN 0.326 nan 8.150 nan 0.000 0.495 76 W N 0.525 121.928 121.300 0.173 0.000 2.975 76 W HA 0.670 5.330 4.660 0.001 0.000 0.342 76 W C -0.775 175.721 176.519 -0.037 0.000 1.168 76 W CA -1.489 55.935 57.345 0.132 0.000 1.141 76 W CB -0.078 29.365 29.460 -0.028 0.000 1.445 76 W HN 0.767 nan 8.180 nan 0.000 0.560 77 D N -0.829 119.545 120.400 -0.043 0.000 2.592 77 D HA 0.223 4.864 4.640 0.001 0.000 0.259 77 D C 0.280 176.367 176.300 -0.355 0.000 1.144 77 D CA -0.753 53.011 54.000 -0.395 0.000 1.080 77 D CB 0.733 41.041 40.800 -0.820 0.000 1.225 77 D HN 0.538 nan 8.370 nan 0.000 0.619 78 N N -1.213 117.247 118.700 -0.399 0.000 2.513 78 N HA -0.155 4.585 4.740 0.001 0.000 0.187 78 N C 0.458 176.027 175.510 0.099 0.000 1.056 78 N CA 0.779 53.724 53.050 -0.175 0.000 0.907 78 N CB -0.068 38.266 38.487 -0.255 0.000 0.954 78 N HN 0.345 nan 8.380 nan 0.000 0.445 79 Y N -0.479 119.723 120.300 -0.164 0.000 2.458 79 Y HA 0.236 4.787 4.550 0.001 0.000 0.254 79 Y C 1.827 177.568 175.900 -0.265 0.000 1.120 79 Y CA -0.178 57.874 58.100 -0.079 0.000 1.282 79 Y CB 0.120 38.507 38.460 -0.122 0.000 1.109 79 Y HN 0.044 nan 8.280 nan 0.000 0.526 80 G N 0.104 108.664 108.800 -0.401 0.000 2.132 80 G HA2 -0.081 3.879 3.960 0.001 0.000 0.228 80 G HA3 -0.081 3.879 3.960 0.001 0.000 0.228 80 G C 0.323 175.240 174.900 0.029 0.000 1.000 80 G CA 0.064 44.832 45.100 -0.555 0.000 0.693 80 G HN 0.586 nan 8.290 nan 0.000 0.515 81 A N -0.405 122.482 122.820 0.112 0.000 2.252 81 A HA 0.978 5.299 4.320 0.001 0.000 0.305 81 A C 0.717 178.641 177.584 0.567 0.000 1.097 81 A CA 0.725 52.955 52.037 0.321 0.000 0.849 81 A CB 0.898 19.990 19.000 0.154 0.000 1.142 81 A HN 1.793 nan 8.150 nan 0.000 0.499 82 T N -2.237 112.717 114.554 0.667 0.000 2.924 82 T HA 0.623 4.973 4.350 0.001 0.000 0.291 82 T C -2.254 172.492 174.700 0.076 0.000 1.045 82 T CA -1.713 60.511 62.100 0.205 0.000 1.015 82 T CB 1.811 70.589 68.868 -0.151 0.000 1.103 82 T HN 0.333 nan 8.240 nan 0.000 0.496 83 P HA -0.092 nan 4.420 nan 0.000 0.221 83 P C 1.528 178.788 177.300 -0.067 0.000 1.145 83 P CA 0.437 63.428 63.100 -0.182 0.000 0.795 83 P CB 0.085 31.596 31.700 -0.315 0.000 0.775 84 L N -0.460 120.700 121.223 -0.104 0.000 2.023 84 L HA -0.096 4.244 4.340 0.001 0.000 0.205 84 L C 2.593 179.463 176.870 0.000 0.000 1.073 84 L CA 1.849 56.632 54.840 -0.094 0.000 0.745 84 L CB -1.611 40.345 42.059 -0.171 0.000 0.900 84 L HN -0.062 nan 8.230 nan 0.000 0.435 85 H N -0.610 118.466 119.070 0.010 0.000 2.267 85 H HA -0.260 4.297 4.556 0.001 0.000 0.291 85 H C 2.196 177.547 175.328 0.037 0.000 1.094 85 H CA 2.301 58.374 56.048 0.041 0.000 1.227 85 H CB -0.287 29.519 29.762 0.073 0.000 1.351 85 H HN 0.313 nan 8.280 nan 0.000 0.483 86 L N -0.162 121.183 121.223 0.203 0.000 2.046 86 L HA -0.187 4.154 4.340 0.001 0.000 0.208 86 L C 2.922 179.797 176.870 0.008 0.000 1.077 86 L CA 0.776 55.679 54.840 0.105 0.000 0.747 86 L CB -0.611 41.532 42.059 0.139 0.000 0.896 86 L HN 0.367 nan 8.230 nan 0.000 0.432 87 A N 0.335 123.158 122.820 0.005 0.000 1.877 87 A HA -0.149 4.172 4.320 0.001 0.000 0.216 87 A C 2.570 180.110 177.584 -0.074 0.000 1.186 87 A CA 1.847 53.856 52.037 -0.046 0.000 0.620 87 A CB -0.715 18.278 19.000 -0.012 0.000 0.822 87 A HN 0.390 nan 8.150 nan 0.000 0.443 88 A N -0.149 122.670 122.820 -0.002 0.000 1.873 88 A HA -0.181 4.139 4.320 0.001 0.000 0.215 88 A C 1.864 179.503 177.584 0.091 0.000 1.186 88 A CA 2.127 54.187 52.037 0.039 0.000 0.616 88 A CB -0.781 18.264 19.000 0.075 0.000 0.823 88 A HN 0.508 nan 8.150 nan 0.000 0.442 89 D N 0.175 120.623 120.400 0.080 0.000 2.158 89 D HA -0.148 4.492 4.640 0.001 0.000 0.197 89 D C 1.163 177.497 176.300 0.057 0.000 0.995 89 D CA 1.460 55.506 54.000 0.078 0.000 0.846 89 D CB -0.195 40.632 40.800 0.045 0.000 0.941 89 D HN 0.430 nan 8.370 nan 0.000 0.456 90 N N -0.673 117.985 118.700 -0.070 0.000 2.230 90 N HA 0.162 4.903 4.740 0.001 0.000 0.202 90 N C 0.549 175.929 175.510 -0.216 0.000 1.119 90 N CA 0.705 53.651 53.050 -0.173 0.000 0.851 90 N CB 0.860 39.111 38.487 -0.393 0.000 0.990 90 N HN 0.244 nan 8.380 nan 0.000 0.497 91 G N 1.475 110.199 108.800 -0.127 0.000 2.351 91 G HA2 -0.261 3.699 3.960 0.001 0.000 0.297 91 G HA3 -0.261 3.699 3.960 0.001 0.000 0.297 91 G C -0.543 174.287 174.900 -0.117 0.000 1.054 91 G CA -0.031 44.760 45.100 -0.515 0.000 1.123 91 G HN 0.662 nan 8.290 nan 0.000 0.512 92 H N -0.172 118.815 119.070 -0.138 0.000 2.340 92 H HA 0.279 4.835 4.556 0.001 0.000 0.233 92 H C 1.610 176.886 175.328 -0.087 0.000 1.435 92 H CA -0.779 55.215 56.048 -0.090 0.000 1.389 92 H CB 0.956 30.696 29.762 -0.037 0.000 1.491 92 H HN 0.266 nan 8.280 nan 0.000 0.518 93 L N 1.605 122.829 121.223 0.001 0.000 1.997 93 L HA -0.311 4.030 4.340 0.001 0.000 0.227 93 L C 2.012 178.874 176.870 -0.013 0.000 1.087 93 L CA 2.017 56.843 54.840 -0.024 0.000 0.797 93 L CB -0.318 41.721 42.059 -0.034 0.000 0.902 93 L HN 0.555 nan 8.230 nan 0.000 0.441 94 E N -0.378 119.815 120.200 -0.012 0.000 2.086 94 E HA -0.301 4.049 4.350 0.001 0.000 0.205 94 E C 2.200 178.786 176.600 -0.022 0.000 1.027 94 E CA 2.349 58.739 56.400 -0.018 0.000 0.830 94 E CB -0.486 29.198 29.700 -0.026 0.000 0.751 94 E HN 0.688 nan 8.360 nan 0.000 0.456 95 I N 0.815 121.381 120.570 -0.006 0.000 2.394 95 I HA -0.204 3.966 4.170 0.001 0.000 0.251 95 I C 2.451 178.541 176.117 -0.045 0.000 1.136 95 I CA 0.500 61.789 61.300 -0.018 0.000 1.425 95 I CB -0.214 37.804 38.000 0.029 0.000 1.079 95 I HN -0.060 nan 8.210 nan 0.000 0.425 96 V N 0.997 120.891 119.914 -0.035 0.000 2.332 96 V HA -0.313 3.807 4.120 0.001 0.000 0.248 96 V C 2.501 178.522 176.094 -0.121 0.000 1.055 96 V CA 2.305 64.563 62.300 -0.070 0.000 1.038 96 V CB -0.648 31.143 31.823 -0.053 0.000 0.651 96 V HN 0.511 nan 8.190 nan 0.000 0.450 97 E N 0.133 120.275 120.200 -0.095 0.000 2.016 97 E HA -0.161 4.189 4.350 0.001 0.000 0.190 97 E C 2.202 178.742 176.600 -0.100 0.000 0.985 97 E CA 1.554 57.887 56.400 -0.110 0.000 0.802 97 E CB -0.121 29.556 29.700 -0.039 0.000 0.762 97 E HN 0.303 nan 8.360 nan 0.000 0.448 98 V N 1.600 121.473 119.914 -0.068 0.000 2.250 98 V HA -0.326 3.795 4.120 0.001 0.000 0.250 98 V C 2.553 178.568 176.094 -0.131 0.000 1.060 98 V CA 1.962 64.217 62.300 -0.075 0.000 1.030 98 V CB -0.612 31.148 31.823 -0.106 0.000 0.643 98 V HN 0.392 nan 8.190 nan 0.000 0.445 99 L N -1.104 120.027 121.223 -0.154 0.000 2.127 99 L HA -0.210 4.131 4.340 0.001 0.000 0.211 99 L C 2.377 179.174 176.870 -0.123 0.000 1.089 99 L CA 1.409 56.152 54.840 -0.160 0.000 0.757 99 L CB -0.429 41.544 42.059 -0.143 0.000 0.899 99 L HN 0.343 nan 8.230 nan 0.000 0.434 100 L N -0.574 120.535 121.223 -0.191 0.000 2.072 100 L HA -0.165 4.175 4.340 0.001 0.000 0.205 100 L C 2.549 179.348 176.870 -0.119 0.000 1.079 100 L CA 1.104 55.748 54.840 -0.326 0.000 0.752 100 L CB -0.330 41.236 42.059 -0.821 0.000 0.906 100 L HN 0.183 nan 8.230 nan 0.000 0.436 101 K N -0.709 119.701 120.400 0.017 0.000 2.281 101 K HA -0.192 4.128 4.320 0.001 0.000 0.203 101 K C 1.336 178.046 176.600 0.184 0.000 1.046 101 K CA 1.091 57.490 56.287 0.186 0.000 0.938 101 K CB -0.209 32.415 32.500 0.206 0.000 0.737 101 K HN 0.385 nan 8.250 nan 0.000 0.458 102 H N -0.726 118.336 119.070 -0.013 0.000 2.526 102 H HA 0.143 4.700 4.556 0.001 0.000 0.274 102 H C 0.713 176.030 175.328 -0.019 0.000 0.999 102 H CA 0.448 56.487 56.048 -0.015 0.000 1.157 102 H CB 0.592 30.336 29.762 -0.030 0.000 1.407 102 H HN 0.394 nan 8.280 nan 0.000 0.568 103 G N 0.094 108.946 108.800 0.086 0.000 2.207 103 G HA2 -0.140 3.820 3.960 0.001 0.000 0.216 103 G HA3 -0.140 3.820 3.960 0.001 0.000 0.216 103 G C 0.211 175.110 174.900 -0.002 0.000 1.053 103 G CA -0.046 45.080 45.100 0.044 0.000 0.764 103 G HN 0.652 nan 8.290 nan 0.000 0.495 104 A N 0.022 122.822 122.820 -0.033 0.000 2.450 104 A HA 0.519 4.839 4.320 0.001 0.000 0.255 104 A C 0.627 178.160 177.584 -0.085 0.000 1.096 104 A CA 0.070 52.053 52.037 -0.090 0.000 0.778 104 A CB 0.394 19.315 19.000 -0.133 0.000 1.031 104 A HN 0.293 nan 8.150 nan 0.000 0.494 105 D N 2.982 123.314 120.400 -0.115 0.000 2.540 105 D HA 0.010 4.650 4.640 0.001 0.000 0.237 105 D C 1.524 177.762 176.300 -0.104 0.000 1.181 105 D CA 0.396 54.335 54.000 -0.103 0.000 1.119 105 D CB 0.216 40.930 40.800 -0.143 0.000 1.119 105 D HN 0.409 nan 8.370 nan 0.000 0.498 106 V N 2.396 122.275 119.914 -0.057 0.000 2.944 106 V HA -0.172 3.948 4.120 0.001 0.000 0.265 106 V C 0.819 176.897 176.094 -0.027 0.000 1.125 106 V CA 1.448 63.721 62.300 -0.046 0.000 1.145 106 V CB -0.229 31.599 31.823 0.008 0.000 0.725 106 V HN 0.326 nan 8.190 nan 0.000 0.510 107 N N 0.988 119.673 118.700 -0.025 0.000 2.328 107 N HA 0.418 5.158 4.740 0.001 0.000 0.247 107 N C 0.253 175.750 175.510 -0.022 0.000 1.165 107 N CA 0.639 53.687 53.050 -0.004 0.000 0.873 107 N CB 0.852 39.347 38.487 0.014 0.000 1.125 107 N HN 0.651 nan 8.380 nan 0.000 0.513 108 A N 0.890 123.664 122.820 -0.078 0.000 2.407 108 A HA 0.384 4.704 4.320 0.001 0.000 0.248 108 A C 0.158 177.778 177.584 0.061 0.000 1.082 108 A CA 0.075 52.065 52.037 -0.079 0.000 0.785 108 A CB 0.556 19.419 19.000 -0.227 0.000 1.020 108 A HN 0.173 nan 8.150 nan 0.000 0.489 109 K N 1.807 122.294 120.400 0.146 0.000 2.316 109 K HA 0.388 4.709 4.320 0.001 0.000 0.251 109 K C -0.914 175.864 176.600 0.296 0.000 0.934 109 K CA -0.854 55.564 56.287 0.219 0.000 0.802 109 K CB 1.915 34.493 32.500 0.129 0.000 1.171 109 K HN 0.856 nan 8.250 nan 0.000 0.426 110 D N 1.013 121.558 120.400 0.241 0.000 2.423 110 D HA -0.014 4.626 4.640 0.001 0.000 0.255 110 D C 0.502 176.928 176.300 0.210 0.000 1.174 110 D CA -0.407 53.687 54.000 0.157 0.000 1.008 110 D CB 0.423 41.215 40.800 -0.015 0.000 1.101 110 D HN 0.423 nan 8.370 nan 0.000 0.516 111 Y N -0.255 120.142 120.300 0.162 0.000 2.425 111 Y HA -0.160 4.391 4.550 0.001 0.000 0.285 111 Y C 1.678 177.641 175.900 0.105 0.000 1.170 111 Y CA 1.052 59.216 58.100 0.107 0.000 1.304 111 Y CB -0.326 38.169 38.460 0.057 0.000 0.972 111 Y HN 0.495 nan 8.280 nan 0.000 0.558 112 E N -1.922 118.450 120.200 0.286 0.000 2.603 112 E HA 0.278 4.628 4.350 0.001 0.000 0.211 112 E C 1.608 178.316 176.600 0.180 0.000 0.995 112 E CA 0.468 57.020 56.400 0.253 0.000 0.990 112 E CB 0.476 30.374 29.700 0.331 0.000 1.036 112 E HN 0.432 nan 8.360 nan 0.000 0.475 113 G N 1.462 110.350 108.800 0.147 0.000 2.420 113 G HA2 -0.292 3.668 3.960 0.001 0.000 0.221 113 G HA3 -0.292 3.668 3.960 0.001 0.000 0.221 113 G C 0.230 175.082 174.900 -0.080 0.000 1.117 113 G CA -0.243 44.862 45.100 0.008 0.000 0.657 113 G HN 0.226 nan 8.290 nan 0.000 0.512 114 F N 2.752 122.668 119.950 -0.057 0.000 2.647 114 F HA 0.388 4.915 4.527 0.001 0.000 0.363 114 F C 1.487 177.149 175.800 -0.230 0.000 1.130 114 F CA 1.258 59.124 58.000 -0.224 0.000 1.351 114 F CB 0.402 39.360 39.000 -0.069 0.000 1.026 114 F HN 0.434 nan 8.300 nan 0.000 0.607 115 T N -0.199 114.184 114.554 -0.285 0.000 2.930 115 T HA 0.440 4.790 4.350 0.001 0.000 0.290 115 T C -2.213 172.622 174.700 0.224 0.000 1.052 115 T CA -2.282 59.852 62.100 0.058 0.000 1.017 115 T CB 2.202 71.027 68.868 -0.071 0.000 1.137 115 T HN 0.181 nan 8.240 nan 0.000 0.511 116 P HA -0.102 nan 4.420 nan 0.000 0.217 116 P C 1.617 179.036 177.300 0.198 0.000 1.151 116 P CA 0.585 63.820 63.100 0.224 0.000 0.849 116 P CB -0.006 31.727 31.700 0.055 0.000 0.787 117 L N -1.316 120.027 121.223 0.200 0.000 2.017 117 L HA -0.211 4.129 4.340 0.001 0.000 0.208 117 L C 2.417 179.431 176.870 0.240 0.000 1.073 117 L CA 1.934 56.896 54.840 0.203 0.000 0.745 117 L CB -1.238 40.946 42.059 0.207 0.000 0.894 117 L HN 0.134 nan 8.230 nan 0.000 0.432 118 H N -0.862 118.257 119.070 0.081 0.000 2.253 118 H HA -0.182 4.375 4.556 0.001 0.000 0.296 118 H C 2.247 177.643 175.328 0.114 0.000 1.074 118 H CA 1.602 57.666 56.048 0.027 0.000 1.263 118 H CB -0.363 29.517 29.762 0.196 0.000 1.363 118 H HN 0.299 nan 8.280 nan 0.000 0.489 119 L N 0.530 121.981 121.223 0.379 0.000 2.081 119 L HA -0.215 4.125 4.340 0.001 0.000 0.212 119 L C 2.875 179.861 176.870 0.193 0.000 1.080 119 L CA 0.987 55.990 54.840 0.271 0.000 0.754 119 L CB -0.582 41.587 42.059 0.184 0.000 0.893 119 L HN 0.326 nan 8.230 nan 0.000 0.433 120 A N -0.438 122.488 122.820 0.178 0.000 2.016 120 A HA 0.087 4.408 4.320 0.001 0.000 0.217 120 A C 2.463 180.107 177.584 0.101 0.000 1.162 120 A CA 1.319 53.452 52.037 0.160 0.000 0.662 120 A CB -0.331 18.759 19.000 0.150 0.000 0.812 120 A HN 0.397 nan 8.150 nan 0.000 0.450 121 A N -1.393 121.461 122.820 0.057 0.000 1.861 121 A HA 0.110 4.430 4.320 0.001 0.000 0.212 121 A C 1.911 179.476 177.584 -0.031 0.000 1.199 121 A CA 1.018 53.036 52.037 -0.031 0.000 0.613 121 A CB -0.807 18.112 19.000 -0.136 0.000 0.846 121 A HN 0.425 nan 8.150 nan 0.000 0.446 122 Y N 0.432 120.729 120.300 -0.006 0.000 2.348 122 Y HA -0.202 4.348 4.550 0.001 0.000 0.285 122 Y C 1.656 177.498 175.900 -0.095 0.000 1.173 122 Y CA 1.767 59.839 58.100 -0.048 0.000 1.263 122 Y CB -0.397 38.041 38.460 -0.037 0.000 0.974 122 Y HN 0.397 nan 8.280 nan 0.000 0.547 123 D N -1.880 118.531 120.400 0.018 0.000 2.379 123 D HA 0.191 4.831 4.640 0.001 0.000 0.208 123 D C 1.078 177.226 176.300 -0.252 0.000 1.065 123 D CA 0.809 54.706 54.000 -0.171 0.000 0.848 123 D CB 0.187 40.791 40.800 -0.326 0.000 0.949 123 D HN 0.222 nan 8.370 nan 0.000 0.509 124 G N 1.580 110.305 108.800 -0.124 0.000 2.333 124 G HA2 -0.254 3.706 3.960 0.001 0.000 0.296 124 G HA3 -0.254 3.706 3.960 0.001 0.000 0.296 124 G C -0.446 174.432 174.900 -0.036 0.000 1.059 124 G CA -0.230 44.828 45.100 -0.069 0.000 1.050 124 G HN 0.355 nan 8.290 nan 0.000 0.508 125 H N 1.144 120.231 119.070 0.028 0.000 2.787 125 H HA 0.290 4.847 4.556 0.001 0.000 0.275 125 H C 1.851 177.196 175.328 0.027 0.000 1.183 125 H CA -0.892 55.173 56.048 0.029 0.000 1.290 125 H CB 0.604 30.384 29.762 0.031 0.000 1.438 125 H HN 0.140 nan 8.280 nan 0.000 0.487 126 L N 2.325 123.640 121.223 0.153 0.000 2.021 126 L HA -0.295 4.046 4.340 0.001 0.000 0.244 126 L C 2.102 179.018 176.870 0.076 0.000 1.094 126 L CA 1.644 56.538 54.840 0.090 0.000 0.842 126 L CB -1.209 40.890 42.059 0.068 0.000 0.921 126 L HN 0.579 nan 8.230 nan 0.000 0.435 127 E N -0.283 119.949 120.200 0.054 0.000 2.236 127 E HA -0.259 4.092 4.350 0.001 0.000 0.205 127 E C 2.016 178.637 176.600 0.035 0.000 1.028 127 E CA 1.308 57.730 56.400 0.037 0.000 0.827 127 E CB -0.184 29.527 29.700 0.020 0.000 0.735 127 E HN 0.435 nan 8.360 nan 0.000 0.470 128 I N 0.456 121.048 120.570 0.038 0.000 2.394 128 I HA -0.180 3.990 4.170 0.001 0.000 0.251 128 I C 2.181 178.334 176.117 0.060 0.000 1.136 128 I CA 0.985 62.306 61.300 0.034 0.000 1.425 128 I CB -0.792 37.233 38.000 0.041 0.000 1.079 128 I HN 0.061 nan 8.210 nan 0.000 0.425 129 V N 0.517 120.477 119.914 0.077 0.000 2.346 129 V HA -0.160 3.960 4.120 0.001 0.000 0.244 129 V C 2.375 178.509 176.094 0.065 0.000 1.037 129 V CA 1.229 63.573 62.300 0.073 0.000 1.029 129 V CB -0.733 31.132 31.823 0.070 0.000 0.663 129 V HN 0.324 nan 8.190 nan 0.000 0.454 130 E N 0.345 120.581 120.200 0.060 0.000 2.097 130 E HA -0.205 4.146 4.350 0.001 0.000 0.196 130 E C 2.208 178.851 176.600 0.072 0.000 1.000 130 E CA 1.813 58.248 56.400 0.058 0.000 0.804 130 E CB -0.171 29.559 29.700 0.050 0.000 0.740 130 E HN 0.460 nan 8.360 nan 0.000 0.454 131 V N 1.052 121.007 119.914 0.068 0.000 2.548 131 V HA -0.192 3.928 4.120 0.001 0.000 0.249 131 V C 2.192 178.348 176.094 0.103 0.000 1.055 131 V CA 1.057 63.410 62.300 0.087 0.000 1.065 131 V CB -0.284 31.562 31.823 0.039 0.000 0.681 131 V HN 0.282 nan 8.190 nan 0.000 0.462 132 L N -0.851 120.413 121.223 0.068 0.000 2.093 132 L HA -0.142 4.199 4.340 0.001 0.000 0.208 132 L C 2.370 179.309 176.870 0.115 0.000 1.085 132 L CA 1.347 56.228 54.840 0.067 0.000 0.755 132 L CB -0.383 41.711 42.059 0.057 0.000 0.904 132 L HN 0.308 nan 8.230 nan 0.000 0.435 133 L N -0.218 121.066 121.223 0.102 0.000 1.970 133 L HA -0.287 4.054 4.340 0.001 0.000 0.212 133 L C 2.598 179.534 176.870 0.110 0.000 1.071 133 L CA 1.478 56.372 54.840 0.090 0.000 0.751 133 L CB -0.573 41.525 42.059 0.065 0.000 0.889 133 L HN 0.170 nan 8.230 nan 0.000 0.432 134 K N -0.666 119.811 120.400 0.127 0.000 2.227 134 K HA -0.258 4.063 4.320 0.001 0.000 0.208 134 K C 0.971 177.606 176.600 0.058 0.000 1.045 134 K CA 1.786 58.138 56.287 0.108 0.000 0.931 134 K CB -0.142 32.465 32.500 0.179 0.000 0.721 134 K HN 0.235 nan 8.250 nan 0.000 0.469 135 Y N -0.072 120.231 120.300 0.005 0.000 2.746 135 Y HA 0.238 4.788 4.550 0.001 0.000 0.312 135 Y C 0.638 176.537 175.900 -0.001 0.000 1.117 135 Y CA 0.061 58.161 58.100 0.000 0.000 1.324 135 Y CB 0.775 39.234 38.460 -0.002 0.000 1.173 135 Y HN 0.192 nan 8.280 nan 0.000 0.529 136 G N 0.755 109.608 108.800 0.087 0.000 2.401 136 G HA2 -0.065 3.895 3.960 0.001 0.000 0.283 136 G HA3 -0.065 3.895 3.960 0.001 0.000 0.283 136 G C -0.022 174.919 174.900 0.068 0.000 1.117 136 G CA -0.048 45.084 45.100 0.055 0.000 1.051 136 G HN 0.664 nan 8.290 nan 0.000 0.510 137 A N 0.747 123.611 122.820 0.074 0.000 2.310 137 A HA 0.548 4.868 4.320 0.001 0.000 0.300 137 A C 0.669 178.289 177.584 0.060 0.000 1.269 137 A CA 0.141 52.221 52.037 0.072 0.000 0.909 137 A CB 0.526 19.574 19.000 0.081 0.000 1.144 137 A HN 0.592 nan 8.150 nan 0.000 0.540 138 D N 3.423 123.860 120.400 0.061 0.000 2.479 138 D HA -0.052 4.588 4.640 0.001 0.000 0.253 138 D C 1.043 177.382 176.300 0.065 0.000 1.278 138 D CA 0.301 54.334 54.000 0.055 0.000 1.145 138 D CB 0.276 41.110 40.800 0.057 0.000 1.118 138 D HN 0.254 nan 8.370 nan 0.000 0.513 139 V N 3.475 123.415 119.914 0.043 0.000 3.330 139 V HA -0.153 3.967 4.120 0.001 0.000 0.273 139 V C 0.430 176.534 176.094 0.017 0.000 1.179 139 V CA 1.079 63.398 62.300 0.032 0.000 1.174 139 V CB -0.622 31.209 31.823 0.013 0.000 0.794 139 V HN 0.323 nan 8.190 nan 0.000 0.527 140 N N 1.206 119.921 118.700 0.025 0.000 2.610 140 N HA 0.506 5.246 4.740 0.001 0.000 0.309 140 N C -0.379 175.158 175.510 0.046 0.000 1.536 140 N CA 0.503 53.564 53.050 0.018 0.000 0.954 140 N CB 0.948 39.437 38.487 0.003 0.000 1.310 140 N HN 0.489 nan 8.380 nan 0.000 0.502 141 A N 0.730 123.602 122.820 0.086 0.000 2.324 141 A HA 0.557 4.877 4.320 0.001 0.000 0.330 141 A C -0.324 177.352 177.584 0.153 0.000 1.165 141 A CA -0.680 51.448 52.037 0.152 0.000 0.813 141 A CB 0.650 19.812 19.000 0.270 0.000 1.197 141 A HN 0.345 nan 8.150 nan 0.000 0.484 142 Q N 1.858 121.737 119.800 0.132 0.000 2.348 142 Q HA 0.464 4.804 4.340 0.001 0.000 0.265 142 Q C -1.145 174.926 176.000 0.118 0.000 0.998 142 Q CA -0.884 54.981 55.803 0.103 0.000 0.831 142 Q CB 1.432 30.202 28.738 0.052 0.000 1.251 142 Q HN 0.738 nan 8.270 nan 0.000 0.456 143 D N 2.183 122.676 120.400 0.155 0.000 2.376 143 D HA 0.026 4.666 4.640 0.001 0.000 0.268 143 D C 0.749 176.980 176.300 -0.114 0.000 1.252 143 D CA -0.526 53.392 54.000 -0.138 0.000 1.041 143 D CB 0.699 41.263 40.800 -0.394 0.000 1.109 143 D HN 0.359 nan 8.370 nan 0.000 0.552 144 K N -1.094 119.177 120.400 -0.216 0.000 2.152 144 K HA -0.104 4.216 4.320 0.001 0.000 0.206 144 K C 1.723 178.387 176.600 0.108 0.000 1.048 144 K CA 0.970 57.270 56.287 0.021 0.000 0.933 144 K CB -0.404 32.190 32.500 0.157 0.000 0.721 144 K HN 0.371 nan 8.250 nan 0.000 0.447 145 F N 0.104 120.041 119.950 -0.021 0.000 2.802 145 F HA 0.082 4.610 4.527 0.001 0.000 0.300 145 F C 1.594 177.408 175.800 0.023 0.000 1.168 145 F CA 0.789 58.814 58.000 0.042 0.000 1.433 145 F CB -0.180 38.892 39.000 0.120 0.000 1.115 145 F HN 0.224 nan 8.300 nan 0.000 0.582 146 G N 0.481 109.370 108.800 0.149 0.000 2.148 146 G HA2 -0.306 3.654 3.960 0.001 0.000 0.254 146 G HA3 -0.306 3.654 3.960 0.001 0.000 0.254 146 G C 0.566 175.515 174.900 0.081 0.000 0.981 146 G CA 0.169 45.320 45.100 0.084 0.000 0.670 146 G HN 0.369 nan 8.290 nan 0.000 0.528 147 K N -0.374 120.081 120.400 0.093 0.000 2.210 147 K HA 0.751 5.072 4.320 0.001 0.000 0.236 147 K C 0.409 176.963 176.600 -0.078 0.000 1.016 147 K CA -0.006 56.298 56.287 0.029 0.000 0.913 147 K CB 1.501 34.027 32.500 0.043 0.000 1.141 147 K HN 0.311 nan 8.250 nan 0.000 0.462 148 T N -3.049 111.441 114.554 -0.108 0.000 2.887 148 T HA 0.407 4.757 4.350 0.001 0.000 0.292 148 T C 0.850 175.409 174.700 -0.235 0.000 1.087 148 T CA -0.293 61.694 62.100 -0.188 0.000 1.009 148 T CB 1.592 70.441 68.868 -0.032 0.000 1.203 148 T HN 0.503 nan 8.240 nan 0.000 0.518 149 A N 0.719 123.383 122.820 -0.261 0.000 2.148 149 A HA 0.044 4.364 4.320 0.001 0.000 0.222 149 A C 1.693 179.252 177.584 -0.042 0.000 1.161 149 A CA 1.679 53.605 52.037 -0.185 0.000 0.662 149 A CB -1.176 17.779 19.000 -0.075 0.000 0.799 149 A HN 0.816 nan 8.150 nan 0.000 0.466 150 F N 0.433 120.299 119.950 -0.141 0.000 2.092 150 F HA 0.015 4.542 4.527 0.000 0.000 0.286 150 F C 1.654 177.402 175.800 -0.088 0.000 1.116 150 F CA 1.546 59.492 58.000 -0.090 0.000 1.185 150 F CB -0.733 38.229 39.000 -0.063 0.000 1.034 150 F HN 0.267 nan 8.300 nan 0.000 0.479 151 D N 0.138 120.455 120.400 -0.138 0.000 2.280 151 D HA -0.198 4.442 4.640 0.001 0.000 0.206 151 D C 1.992 178.161 176.300 -0.218 0.000 0.988 151 D CA 1.269 55.140 54.000 -0.216 0.000 0.886 151 D CB -0.042 40.725 40.800 -0.056 0.000 0.914 151 D HN 0.185 nan 8.370 nan 0.000 0.473 152 I N -0.162 120.274 120.570 -0.223 0.000 3.251 152 I HA -0.044 4.127 4.170 0.001 0.000 0.277 152 I C 1.863 177.879 176.117 -0.169 0.000 1.268 152 I CA 0.700 61.875 61.300 -0.209 0.000 1.449 152 I CB -0.664 37.110 38.000 -0.377 0.000 1.083 152 I HN -0.067 nan 8.210 nan 0.000 0.464 153 S N 0.967 116.538 115.700 -0.215 0.000 2.388 153 S HA 0.104 4.575 4.470 0.001 0.000 0.223 153 S C 2.037 176.531 174.600 -0.178 0.000 1.034 153 S CA 0.686 58.781 58.200 -0.175 0.000 0.963 153 S CB 0.106 63.197 63.200 -0.181 0.000 0.827 153 S HN 0.310 nan 8.310 nan 0.000 0.481 154 I N 2.075 122.490 120.570 -0.259 0.000 2.141 154 I HA -0.147 4.024 4.170 0.001 0.000 0.236 154 I C 2.021 178.067 176.117 -0.119 0.000 1.071 154 I CA 1.313 62.493 61.300 -0.200 0.000 1.345 154 I CB -0.700 37.142 38.000 -0.262 0.000 1.066 154 I HN 0.121 nan 8.210 nan 0.000 0.406 155 D N 1.246 121.582 120.400 -0.107 0.000 2.154 155 D HA -0.243 4.397 4.640 0.001 0.000 0.190 155 D C 1.612 177.891 176.300 -0.035 0.000 1.003 155 D CA 1.527 55.496 54.000 -0.052 0.000 0.849 155 D CB -0.464 40.321 40.800 -0.024 0.000 0.942 155 D HN 0.165 nan 8.370 nan 0.000 0.446 156 N N -0.393 118.286 118.700 -0.035 0.000 2.575 156 N HA 0.081 4.821 4.740 0.001 0.000 0.192 156 N C 0.689 176.181 175.510 -0.030 0.000 1.200 156 N CA 0.876 53.913 53.050 -0.021 0.000 0.897 156 N CB 0.046 38.526 38.487 -0.011 0.000 0.990 156 N HN 0.273 nan 8.380 nan 0.000 0.449 157 G N 0.538 109.315 108.800 -0.039 0.000 2.283 157 G HA2 -0.343 3.617 3.960 0.001 0.000 0.280 157 G HA3 -0.343 3.617 3.960 0.001 0.000 0.280 157 G C -0.076 174.805 174.900 -0.032 0.000 1.029 157 G CA 0.110 45.190 45.100 -0.035 0.000 0.840 157 G HN 0.543 nan 8.290 nan 0.000 0.505 158 N N 0.018 118.693 118.700 -0.041 0.000 2.511 158 N HA 0.335 5.075 4.740 0.001 0.000 0.249 158 N C 1.216 176.704 175.510 -0.037 0.000 0.971 158 N CA 0.104 53.135 53.050 -0.031 0.000 0.938 158 N CB 0.461 38.931 38.487 -0.029 0.000 1.131 158 N HN 0.538 nan 8.380 nan 0.000 0.505 159 E N 2.378 122.563 120.200 -0.024 0.000 2.364 159 E HA -0.047 4.303 4.350 0.001 0.000 0.196 159 E C -0.107 176.493 176.600 -0.001 0.000 0.990 159 E CA 0.437 56.825 56.400 -0.020 0.000 0.886 159 E CB 0.187 29.877 29.700 -0.017 0.000 0.866 159 E HN 0.443 nan 8.360 nan 0.000 0.493 160 D N 0.946 121.348 120.400 0.004 0.000 2.310 160 D HA -0.100 4.541 4.640 0.001 0.000 0.212 160 D C 1.523 177.835 176.300 0.021 0.000 0.965 160 D CA 0.486 54.495 54.000 0.015 0.000 0.879 160 D CB 0.091 40.902 40.800 0.017 0.000 0.921 160 D HN 0.191 nan 8.370 nan 0.000 0.510 161 L N -0.566 120.666 121.223 0.014 0.000 2.599 161 L HA 0.270 4.610 4.340 0.001 0.000 0.230 161 L C 1.659 178.548 176.870 0.032 0.000 1.141 161 L CA 0.425 55.277 54.840 0.020 0.000 0.877 161 L CB -0.101 41.959 42.059 0.003 0.000 1.009 161 L HN -0.040 nan 8.230 nan 0.000 0.447 162 A N -1.413 121.426 122.820 0.032 0.000 2.014 162 A HA 0.009 4.329 4.320 0.001 0.000 0.210 162 A C 1.876 179.514 177.584 0.090 0.000 1.188 162 A CA 0.262 52.343 52.037 0.073 0.000 0.731 162 A CB -0.340 18.682 19.000 0.037 0.000 0.858 162 A HN 0.408 nan 8.150 nan 0.000 0.464 163 E N -0.463 119.770 120.200 0.057 0.000 2.385 163 E HA 0.079 4.429 4.350 0.001 0.000 0.201 163 E C 0.169 176.798 176.600 0.047 0.000 1.250 163 E CA 0.193 56.622 56.400 0.049 0.000 1.104 163 E CB -0.131 29.589 29.700 0.034 0.000 1.174 163 E HN 0.551 nan 8.360 nan 0.000 0.461 164 I N -0.812 119.795 120.570 0.061 0.000 4.547 164 I HA 0.056 4.226 4.170 0.001 0.000 0.303 164 I C -0.548 175.602 176.117 0.056 0.000 1.188 164 I CA 0.049 61.380 61.300 0.052 0.000 1.320 164 I CB 0.477 38.508 38.000 0.051 0.000 1.495 164 I HN 0.058 nan 8.210 nan 0.000 0.462 165 L N 0.000 121.277 121.223 0.090 0.000 2.949 165 L HA 0.000 4.340 4.340 0.001 0.000 0.249 165 L CA 0.000 54.888 54.840 0.079 0.000 0.813 165 L CB 0.000 42.110 42.059 0.085 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502