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 3bkn_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQGDPDVLKL LNEQLTSELT AINQYFLHSK MQDNWGFTEL AEHTRAESFE DATA SEQUENCE EMRHAETITD RILLLDGLPN YQRLFSLRVG QTLREQFEAD LAIEYEVLER DATA SEQUENCE LKPGIVLCRE KQDATSARLL EQILADEETH IDYLETQLQL MDKLGDALYA DATA SEQUENCE AQCVSRPPGS A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 Q N 1.012 120.814 119.800 0.003 0.000 2.303 2 Q HA 0.671 5.011 4.340 -0.000 0.000 0.257 2 Q C -0.217 175.786 176.000 0.005 0.000 0.941 2 Q CA 0.077 55.883 55.803 0.004 0.000 0.931 2 Q CB 1.737 30.477 28.738 0.004 0.000 1.215 2 Q HN 0.767 nan 8.270 nan 0.000 0.437 3 G N 2.967 111.771 108.800 0.007 0.000 2.507 3 G HA2 0.109 4.068 3.960 -0.000 0.000 0.271 3 G HA3 0.109 4.068 3.960 -0.000 0.000 0.271 3 G C -0.630 174.275 174.900 0.008 0.000 1.189 3 G CA -0.550 44.555 45.100 0.008 0.000 0.859 3 G HN 0.759 nan 8.290 nan 0.000 0.542 4 D N 1.704 122.109 120.400 0.008 0.000 2.493 4 D HA -0.005 4.634 4.640 -0.000 0.000 0.240 4 D C -0.897 175.410 176.300 0.010 0.000 1.142 4 D CA -1.120 52.885 54.000 0.008 0.000 0.872 4 D CB 1.771 42.576 40.800 0.008 0.000 1.173 4 D HN 0.072 nan 8.370 nan 0.000 0.467 5 P HA -0.112 nan 4.420 nan 0.000 0.220 5 P C 0.672 177.980 177.300 0.014 0.000 1.148 5 P CA 0.800 63.908 63.100 0.012 0.000 0.803 5 P CB 0.480 32.187 31.700 0.011 0.000 0.782 6 D N -0.207 120.202 120.400 0.014 0.000 2.149 6 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 6 D C 2.094 178.404 176.300 0.017 0.000 0.972 6 D CA 0.874 54.883 54.000 0.016 0.000 0.835 6 D CB -0.114 40.694 40.800 0.014 0.000 0.966 6 D HN 0.030 nan 8.370 nan 0.000 0.476 7 V N 1.604 121.527 119.914 0.014 0.000 2.343 7 V HA -0.206 3.913 4.120 -0.000 0.000 0.247 7 V C 2.670 178.774 176.094 0.016 0.000 1.051 7 V CA 1.084 63.392 62.300 0.014 0.000 1.036 7 V CB -0.445 31.385 31.823 0.011 0.000 0.654 7 V HN 0.182 nan 8.190 nan 0.000 0.451 8 L N -0.511 120.722 121.223 0.017 0.000 2.093 8 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 8 L C 2.666 179.549 176.870 0.023 0.000 1.085 8 L CA 1.549 56.401 54.840 0.019 0.000 0.755 8 L CB -0.541 41.529 42.059 0.018 0.000 0.904 8 L HN 0.281 nan 8.230 nan 0.000 0.435 9 K N 0.137 120.551 120.400 0.024 0.000 2.097 9 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 9 K C 2.123 178.744 176.600 0.035 0.000 1.049 9 K CA 1.378 57.682 56.287 0.029 0.000 0.933 9 K CB -0.090 32.427 32.500 0.029 0.000 0.717 9 K HN 0.102 nan 8.250 nan 0.000 0.442 10 L N 1.451 122.693 121.223 0.031 0.000 2.027 10 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 10 L C 1.994 178.883 176.870 0.033 0.000 1.074 10 L CA 1.431 56.291 54.840 0.034 0.000 0.745 10 L CB -0.412 41.662 42.059 0.026 0.000 0.898 10 L HN 0.135 nan 8.230 nan 0.000 0.433 11 L N -0.162 121.075 121.223 0.024 0.000 2.042 11 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 11 L C 2.398 179.278 176.870 0.018 0.000 1.076 11 L CA 1.424 56.275 54.840 0.019 0.000 0.749 11 L CB -0.917 41.152 42.059 0.017 0.000 0.893 11 L HN 0.424 nan 8.230 nan 0.000 0.432 12 N N -0.358 118.354 118.700 0.020 0.000 2.188 12 N HA -0.160 4.579 4.740 -0.000 0.000 0.184 12 N C 1.786 177.299 175.510 0.005 0.000 1.018 12 N CA 0.965 54.021 53.050 0.010 0.000 0.858 12 N CB 0.017 38.514 38.487 0.016 0.000 0.989 12 N HN 0.358 nan 8.380 nan 0.000 0.426 13 E N 0.699 120.926 120.200 0.045 0.000 2.031 13 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 13 E C 1.812 178.477 176.600 0.108 0.000 0.994 13 E CA 0.943 57.406 56.400 0.105 0.000 0.800 13 E CB -0.108 29.668 29.700 0.127 0.000 0.752 13 E HN 0.252 nan 8.360 nan 0.000 0.447 14 Q N 1.062 120.907 119.800 0.075 0.000 2.096 14 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 14 Q C 2.152 178.166 176.000 0.024 0.000 0.982 14 Q CA 0.998 56.841 55.803 0.066 0.000 0.850 14 Q CB -0.525 28.236 28.738 0.038 0.000 0.901 14 Q HN 0.203 nan 8.270 nan 0.000 0.422 15 L N -0.135 121.076 121.223 -0.020 0.000 2.013 15 L HA -0.194 4.145 4.340 -0.000 0.000 0.212 15 L C 2.036 178.808 176.870 -0.163 0.000 1.073 15 L CA 2.498 57.287 54.840 -0.085 0.000 0.753 15 L CB -1.148 40.851 42.059 -0.100 0.000 0.890 15 L HN 0.256 nan 8.230 nan 0.000 0.432 16 T N -1.433 112.996 114.554 -0.209 0.000 2.720 16 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 16 T C 2.092 176.566 174.700 -0.378 0.000 1.037 16 T CA 1.595 63.441 62.100 -0.423 0.000 1.144 16 T CB -0.334 68.088 68.868 -0.742 0.000 0.864 16 T HN 0.388 nan 8.240 nan 0.000 0.444 17 S N 0.335 115.983 115.700 -0.087 0.000 2.368 17 S HA -0.124 4.345 4.470 -0.000 0.000 0.225 17 S C 2.157 176.814 174.600 0.095 0.000 1.030 17 S CA 0.965 59.260 58.200 0.158 0.000 0.999 17 S CB -0.239 63.122 63.200 0.268 0.000 0.844 17 S HN 0.463 nan 8.310 nan 0.000 0.459 18 E N 1.110 121.341 120.200 0.053 0.000 2.077 18 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 18 E C 2.158 178.766 176.600 0.013 0.000 0.989 18 E CA 0.731 57.177 56.400 0.076 0.000 0.800 18 E CB -0.510 29.235 29.700 0.076 0.000 0.746 18 E HN 0.486 nan 8.360 nan 0.000 0.452 19 L N 0.886 122.053 121.223 -0.092 0.000 2.083 19 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 19 L C 2.528 179.358 176.870 -0.068 0.000 1.083 19 L CA 1.381 56.142 54.840 -0.131 0.000 0.752 19 L CB -0.667 41.243 42.059 -0.248 0.000 0.899 19 L HN 0.128 nan 8.230 nan 0.000 0.433 20 T N -0.107 114.411 114.554 -0.060 0.000 2.737 20 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 20 T C 2.026 176.758 174.700 0.054 0.000 1.038 20 T CA 1.290 63.390 62.100 0.000 0.000 1.144 20 T CB -0.245 68.659 68.868 0.059 0.000 0.866 20 T HN 0.437 nan 8.240 nan 0.000 0.434 21 A N 1.080 123.968 122.820 0.113 0.000 1.933 21 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 21 A C 2.271 180.011 177.584 0.261 0.000 1.175 21 A CA 1.182 53.340 52.037 0.200 0.000 0.628 21 A CB -0.842 18.364 19.000 0.344 0.000 0.814 21 A HN 0.516 nan 8.150 nan 0.000 0.444 22 I N 0.120 120.792 120.570 0.170 0.000 2.127 22 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 22 I C 2.244 178.460 176.117 0.165 0.000 1.075 22 I CA 1.633 63.027 61.300 0.158 0.000 1.334 22 I CB -0.497 37.537 38.000 0.057 0.000 1.040 22 I HN 0.290 nan 8.210 nan 0.000 0.405 23 N N 0.326 119.074 118.700 0.081 0.000 2.084 23 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 23 N C 1.789 177.317 175.510 0.029 0.000 1.030 23 N CA 1.182 54.268 53.050 0.060 0.000 0.849 23 N CB -0.377 38.114 38.487 0.007 0.000 1.012 23 N HN 0.411 nan 8.380 nan 0.000 0.423 24 Q N -0.848 118.924 119.800 -0.047 0.000 2.050 24 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 24 Q C 1.506 177.316 176.000 -0.317 0.000 0.980 24 Q CA 1.325 56.963 55.803 -0.274 0.000 0.840 24 Q CB -0.082 28.481 28.738 -0.292 0.000 0.898 24 Q HN 0.419 nan 8.270 nan 0.000 0.424 25 Y N -0.992 119.293 120.300 -0.024 0.000 2.200 25 Y HA -0.202 4.348 4.550 -0.000 0.000 0.290 25 Y C 1.915 177.840 175.900 0.042 0.000 1.137 25 Y CA 1.265 59.397 58.100 0.053 0.000 1.163 25 Y CB -0.378 38.112 38.460 0.050 0.000 0.988 25 Y HN 0.201 nan 8.280 nan 0.000 0.518 26 F N -0.275 119.736 119.950 0.102 0.000 2.102 26 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 26 F C 2.245 178.042 175.800 -0.004 0.000 1.105 26 F CA 1.180 59.205 58.000 0.041 0.000 1.239 26 F CB -0.680 38.351 39.000 0.051 0.000 0.991 26 F HN 0.048 nan 8.300 nan 0.000 0.474 27 L N 0.145 121.410 121.223 0.070 0.000 2.012 27 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 27 L C 2.350 179.157 176.870 -0.106 0.000 1.073 27 L CA 2.136 56.942 54.840 -0.057 0.000 0.748 27 L CB -1.256 40.759 42.059 -0.074 0.000 0.891 27 L HN 0.266 nan 8.230 nan 0.000 0.431 28 H N -1.421 117.587 119.070 -0.102 0.000 2.319 28 H HA -0.182 4.374 4.556 -0.001 0.000 0.297 28 H C 2.454 177.670 175.328 -0.186 0.000 1.097 28 H CA 1.461 57.428 56.048 -0.136 0.000 1.285 28 H CB -0.037 29.684 29.762 -0.068 0.000 1.368 28 H HN 0.584 nan 8.280 nan 0.000 0.495 29 S N 0.594 116.253 115.700 -0.069 0.000 2.368 29 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 29 S C 1.976 176.418 174.600 -0.264 0.000 1.029 29 S CA 0.880 58.978 58.200 -0.170 0.000 0.988 29 S CB 0.078 63.134 63.200 -0.240 0.000 0.838 29 S HN 0.183 nan 8.310 nan 0.000 0.462 30 K N 1.160 121.345 120.400 -0.360 0.000 2.097 30 K HA 0.117 4.437 4.320 -0.000 0.000 0.206 30 K C 2.159 178.577 176.600 -0.304 0.000 1.049 30 K CA 1.354 57.451 56.287 -0.316 0.000 0.933 30 K CB -0.698 31.627 32.500 -0.291 0.000 0.717 30 K HN 0.532 nan 8.250 nan 0.000 0.442 31 M N 0.554 119.933 119.600 -0.369 0.000 2.132 31 M HA -0.169 4.310 4.480 -0.000 0.000 0.263 31 M C 2.218 178.023 176.300 -0.824 0.000 1.065 31 M CA 1.566 56.466 55.300 -0.668 0.000 1.122 31 M CB -0.285 31.860 32.600 -0.759 0.000 1.365 31 M HN 0.117 nan 8.290 nan 0.000 0.411 32 Q N 0.186 119.731 119.800 -0.424 0.000 2.084 32 Q HA -0.199 4.140 4.340 -0.000 0.000 0.202 32 Q C 1.653 177.652 176.000 -0.000 0.000 0.978 32 Q CA 1.531 57.304 55.803 -0.050 0.000 0.844 32 Q CB -0.136 28.649 28.738 0.079 0.000 0.898 32 Q HN 0.393 nan 8.270 nan 0.000 0.426 33 D N 0.401 120.741 120.400 -0.099 0.000 2.104 33 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 33 D C 1.527 177.767 176.300 -0.101 0.000 0.994 33 D CA 0.961 54.911 54.000 -0.082 0.000 0.830 33 D CB -0.209 40.522 40.800 -0.115 0.000 0.959 33 D HN 0.150 nan 8.370 nan 0.000 0.452 34 N N -0.620 117.973 118.700 -0.177 0.000 2.381 34 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 34 N C 0.994 176.474 175.510 -0.050 0.000 1.025 34 N CA 0.566 53.528 53.050 -0.146 0.000 0.888 34 N CB -0.000 38.365 38.487 -0.203 0.000 0.965 34 N HN 0.326 nan 8.380 nan 0.000 0.438 35 W N -0.029 121.192 121.300 -0.131 0.000 3.003 35 W HA 0.248 4.908 4.660 -0.000 0.000 0.257 35 W C 1.602 177.801 176.519 -0.533 0.000 1.308 35 W CA 0.894 58.080 57.345 -0.265 0.000 1.529 35 W CB -0.488 28.858 29.460 -0.189 0.000 1.115 35 W HN 0.189 nan 8.180 nan 0.000 0.659 36 G N -0.840 107.836 108.800 -0.208 0.000 2.195 36 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.224 36 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.224 36 G C 0.057 174.808 174.900 -0.248 0.000 0.990 36 G CA -0.411 44.520 45.100 -0.282 0.000 0.639 36 G HN 0.029 nan 8.290 nan 0.000 0.514 37 F N 3.251 123.273 119.950 0.120 0.000 2.666 37 F HA 0.328 4.855 4.527 -0.001 0.000 0.362 37 F C 2.164 177.996 175.800 0.054 0.000 1.190 37 F CA 0.390 58.448 58.000 0.096 0.000 1.328 37 F CB -0.310 38.781 39.000 0.152 0.000 1.682 37 F HN 0.187 nan 8.300 nan 0.000 0.623 38 T N -3.399 111.244 114.554 0.149 0.000 2.904 38 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 38 T C 1.697 176.447 174.700 0.082 0.000 1.059 38 T CA 0.928 63.074 62.100 0.077 0.000 1.137 38 T CB 0.046 68.934 68.868 0.032 0.000 0.879 38 T HN 0.210 nan 8.240 nan 0.000 0.467 39 E N 1.278 121.540 120.200 0.103 0.000 2.072 39 E HA 0.008 4.357 4.350 -0.000 0.000 0.191 39 E C 2.182 178.849 176.600 0.112 0.000 0.985 39 E CA 0.641 57.092 56.400 0.085 0.000 0.801 39 E CB -0.633 29.107 29.700 0.066 0.000 0.750 39 E HN 0.407 nan 8.360 nan 0.000 0.452 40 L N 1.201 122.513 121.223 0.149 0.000 2.083 40 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 40 L C 2.217 179.192 176.870 0.175 0.000 1.083 40 L CA 1.883 56.836 54.840 0.189 0.000 0.752 40 L CB -0.743 41.438 42.059 0.203 0.000 0.899 40 L HN 0.052 nan 8.230 nan 0.000 0.433 41 A N -0.836 122.059 122.820 0.125 0.000 1.908 41 A HA -0.262 4.057 4.320 -0.000 0.000 0.218 41 A C 2.199 179.774 177.584 -0.014 0.000 1.181 41 A CA 1.946 54.007 52.037 0.041 0.000 0.627 41 A CB -0.655 18.344 19.000 -0.001 0.000 0.818 41 A HN 0.612 nan 8.150 nan 0.000 0.445 42 E N -1.550 118.651 120.200 0.002 0.000 2.110 42 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 42 E C 2.060 178.621 176.600 -0.065 0.000 0.988 42 E CA 1.089 57.462 56.400 -0.046 0.000 0.804 42 E CB -0.275 29.419 29.700 -0.010 0.000 0.745 42 E HN 0.800 nan 8.360 nan 0.000 0.458 43 H N 0.332 119.362 119.070 -0.066 0.000 2.326 43 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 43 H C 1.859 177.098 175.328 -0.148 0.000 1.081 43 H CA 1.829 57.811 56.048 -0.109 0.000 1.334 43 H CB 0.222 29.945 29.762 -0.064 0.000 1.385 43 H HN 0.098 nan 8.280 nan 0.000 0.504 44 T N 1.014 115.602 114.554 0.057 0.000 2.788 44 T HA -0.124 4.225 4.350 -0.000 0.000 0.268 44 T C 2.128 176.738 174.700 -0.149 0.000 1.044 44 T CA 1.140 63.264 62.100 0.041 0.000 1.139 44 T CB -0.081 68.892 68.868 0.176 0.000 0.867 44 T HN 0.322 nan 8.240 nan 0.000 0.454 45 R N 1.121 121.479 120.500 -0.238 0.000 2.080 45 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 45 R C 2.696 178.646 176.300 -0.584 0.000 1.137 45 R CA 1.636 57.487 56.100 -0.415 0.000 0.943 45 R CB -0.599 29.419 30.300 -0.470 0.000 0.846 45 R HN 0.394 nan 8.270 nan 0.000 0.431 46 A N 1.424 123.927 122.820 -0.527 0.000 1.917 46 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 46 A C 1.927 179.255 177.584 -0.428 0.000 1.182 46 A CA 1.794 53.550 52.037 -0.469 0.000 0.633 46 A CB -0.505 18.252 19.000 -0.405 0.000 0.819 46 A HN 0.439 nan 8.150 nan 0.000 0.448 47 E N -0.107 119.757 120.200 -0.560 0.000 2.097 47 E HA -0.186 4.163 4.350 -0.000 0.000 0.196 47 E C 2.268 178.504 176.600 -0.606 0.000 1.000 47 E CA 1.309 57.253 56.400 -0.760 0.000 0.804 47 E CB -0.856 28.143 29.700 -1.168 0.000 0.740 47 E HN 0.543 nan 8.360 nan 0.000 0.454 48 S N 0.007 115.499 115.700 -0.346 0.000 2.365 48 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 48 S C 1.723 176.428 174.600 0.174 0.000 1.039 48 S CA 1.064 59.270 58.200 0.010 0.000 1.033 48 S CB -0.219 63.122 63.200 0.234 0.000 0.887 48 S HN 0.143 nan 8.310 nan 0.000 0.447 49 F N 1.728 121.630 119.950 -0.081 0.000 2.171 49 F HA 0.036 4.563 4.527 -0.001 0.000 0.300 49 F C 2.458 178.172 175.800 -0.144 0.000 1.090 49 F CA 0.628 58.577 58.000 -0.085 0.000 1.293 49 F CB -1.248 37.716 39.000 -0.060 0.000 1.013 49 F HN 0.363 nan 8.300 nan 0.000 0.486 50 E N -0.036 120.150 120.200 -0.023 0.000 2.110 50 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 50 E C 2.036 178.403 176.600 -0.389 0.000 0.988 50 E CA 1.077 57.360 56.400 -0.195 0.000 0.804 50 E CB -0.047 29.559 29.700 -0.158 0.000 0.745 50 E HN 0.312 nan 8.360 nan 0.000 0.458 51 E N 0.409 120.468 120.200 -0.235 0.000 2.106 51 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 51 E C 2.042 178.612 176.600 -0.050 0.000 0.984 51 E CA 0.803 57.122 56.400 -0.136 0.000 0.806 51 E CB -0.215 29.511 29.700 0.043 0.000 0.750 51 E HN 0.363 nan 8.360 nan 0.000 0.458 52 M N 0.159 119.748 119.600 -0.018 0.000 2.082 52 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 52 M C 2.425 178.711 176.300 -0.023 0.000 1.069 52 M CA 1.550 56.839 55.300 -0.018 0.000 1.102 52 M CB -0.299 32.279 32.600 -0.037 0.000 1.336 52 M HN -0.030 nan 8.290 nan 0.000 0.404 53 R N -0.776 119.695 120.500 -0.049 0.000 2.091 53 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 53 R C 1.964 178.318 176.300 0.089 0.000 1.136 53 R CA 1.667 57.761 56.100 -0.010 0.000 0.959 53 R CB -0.420 29.864 30.300 -0.027 0.000 0.856 53 R HN 0.584 nan 8.270 nan 0.000 0.437 54 H N -0.955 118.129 119.070 0.024 0.000 2.353 54 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 54 H C 2.106 177.439 175.328 0.009 0.000 1.090 54 H CA 0.727 56.787 56.048 0.020 0.000 1.327 54 H CB 0.008 29.790 29.762 0.034 0.000 1.383 54 H HN 0.320 nan 8.280 nan 0.000 0.508 55 A N 1.141 124.037 122.820 0.127 0.000 1.908 55 A HA -0.263 4.056 4.320 -0.000 0.000 0.218 55 A C 2.216 179.836 177.584 0.060 0.000 1.181 55 A CA 1.938 53.995 52.037 0.033 0.000 0.627 55 A CB -0.492 18.483 19.000 -0.041 0.000 0.818 55 A HN 0.591 nan 8.150 nan 0.000 0.445 56 E N -0.797 119.446 120.200 0.073 0.000 2.031 56 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 56 E C 1.983 178.626 176.600 0.070 0.000 0.994 56 E CA 1.744 58.191 56.400 0.079 0.000 0.800 56 E CB -0.359 29.369 29.700 0.047 0.000 0.752 56 E HN 0.472 nan 8.360 nan 0.000 0.447 57 T N 1.310 115.906 114.554 0.069 0.000 2.635 57 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 57 T C 1.885 176.612 174.700 0.045 0.000 1.040 57 T CA 1.802 63.935 62.100 0.055 0.000 1.156 57 T CB -0.299 68.608 68.868 0.064 0.000 0.863 57 T HN 0.211 nan 8.240 nan 0.000 0.430 58 I N 0.927 121.525 120.570 0.047 0.000 2.226 58 I HA -0.200 3.969 4.170 -0.000 0.000 0.245 58 I C 2.720 178.868 176.117 0.052 0.000 1.100 58 I CA 1.187 62.508 61.300 0.035 0.000 1.374 58 I CB -0.782 37.232 38.000 0.023 0.000 1.057 58 I HN 0.275 nan 8.210 nan 0.000 0.413 59 T N 0.150 114.754 114.554 0.083 0.000 2.635 59 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 59 T C 1.596 176.340 174.700 0.073 0.000 1.040 59 T CA 1.731 63.905 62.100 0.124 0.000 1.156 59 T CB -0.375 68.620 68.868 0.211 0.000 0.863 59 T HN 0.324 nan 8.240 nan 0.000 0.430 60 D N 0.465 120.898 120.400 0.054 0.000 2.126 60 D HA -0.122 4.518 4.640 -0.000 0.000 0.190 60 D C 2.380 178.695 176.300 0.024 0.000 1.001 60 D CA 1.276 55.294 54.000 0.031 0.000 0.841 60 D CB -0.265 40.550 40.800 0.025 0.000 0.949 60 D HN 0.185 nan 8.370 nan 0.000 0.446 61 R N 0.570 121.085 120.500 0.025 0.000 2.081 61 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 61 R C 2.467 178.779 176.300 0.020 0.000 1.131 61 R CA 0.781 56.892 56.100 0.019 0.000 0.960 61 R CB -0.497 29.812 30.300 0.015 0.000 0.856 61 R HN 0.201 nan 8.270 nan 0.000 0.436 62 I N 0.174 120.761 120.570 0.029 0.000 2.208 62 I HA -0.311 3.858 4.170 -0.000 0.000 0.245 62 I C 2.005 178.137 176.117 0.024 0.000 1.097 62 I CA 1.291 62.609 61.300 0.030 0.000 1.363 62 I CB -0.277 37.750 38.000 0.045 0.000 1.051 62 I HN 0.208 nan 8.210 nan 0.000 0.413 63 L N 0.084 121.321 121.223 0.023 0.000 2.046 63 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 63 L C 2.564 179.439 176.870 0.007 0.000 1.077 63 L CA 1.207 56.054 54.840 0.012 0.000 0.747 63 L CB -0.453 41.609 42.059 0.006 0.000 0.896 63 L HN 0.298 nan 8.230 nan 0.000 0.432 64 L N -0.295 120.933 121.223 0.009 0.000 2.131 64 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 64 L C 2.042 178.915 176.870 0.006 0.000 1.092 64 L CA 1.141 55.985 54.840 0.006 0.000 0.759 64 L CB 0.021 42.084 42.059 0.006 0.000 0.903 64 L HN 0.270 nan 8.230 nan 0.000 0.435 65 L N -0.510 120.718 121.223 0.008 0.000 2.612 65 L HA 0.006 4.346 4.340 -0.000 0.000 0.230 65 L C 0.065 176.940 176.870 0.008 0.000 1.140 65 L CA -0.037 54.807 54.840 0.008 0.000 0.896 65 L CB -0.358 41.707 42.059 0.010 0.000 1.065 65 L HN 0.284 nan 8.230 nan 0.000 0.447 66 D N 0.170 120.574 120.400 0.007 0.000 2.772 66 D HA -0.139 4.501 4.640 -0.000 0.000 0.233 66 D C 0.674 176.978 176.300 0.008 0.000 1.143 66 D CA 1.062 55.065 54.000 0.005 0.000 0.700 66 D CB -1.169 39.633 40.800 0.003 0.000 1.076 66 D HN 0.486 nan 8.370 nan 0.000 0.430 67 G N -0.766 108.041 108.800 0.012 0.000 2.531 67 G HA2 0.652 4.612 3.960 -0.000 0.000 0.313 67 G HA3 0.652 4.612 3.960 -0.000 0.000 0.313 67 G C -0.170 174.741 174.900 0.018 0.000 1.238 67 G CA -0.796 44.314 45.100 0.016 0.000 0.994 67 G HN 0.147 nan 8.290 nan 0.000 0.493 68 L N 1.441 122.677 121.223 0.023 0.000 2.295 68 L HA 0.308 4.648 4.340 -0.000 0.000 0.281 68 L C -2.159 174.741 176.870 0.051 0.000 1.018 68 L CA -1.564 53.293 54.840 0.028 0.000 0.841 68 L CB 2.220 44.291 42.059 0.021 0.000 1.218 68 L HN 0.253 nan 8.230 nan 0.000 0.424 69 P HA -0.004 nan 4.420 nan 0.000 0.267 69 P C -0.689 176.729 177.300 0.196 0.000 1.209 69 P CA -0.120 63.072 63.100 0.154 0.000 0.763 69 P CB 0.372 32.215 31.700 0.237 0.000 0.816 70 N N 2.786 121.563 118.700 0.129 0.000 2.439 70 N HA 0.053 4.793 4.740 -0.000 0.000 0.243 70 N C -0.490 175.075 175.510 0.092 0.000 1.088 70 N CA -0.034 53.069 53.050 0.089 0.000 0.940 70 N CB -0.083 38.407 38.487 0.005 0.000 1.180 70 N HN 0.287 nan 8.380 nan 0.000 0.505 71 Y N 1.380 121.653 120.300 -0.044 0.000 2.524 71 Y HA 0.143 4.692 4.550 -0.001 0.000 0.266 71 Y C 1.702 177.570 175.900 -0.053 0.000 1.180 71 Y CA -0.076 57.994 58.100 -0.050 0.000 1.244 71 Y CB 0.523 38.959 38.460 -0.041 0.000 1.125 71 Y HN 0.532 nan 8.280 nan 0.000 0.524 72 Q N 0.813 120.649 119.800 0.059 0.000 2.297 72 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 72 Q C 0.746 176.728 176.000 -0.030 0.000 0.931 72 Q CA 0.428 56.243 55.803 0.020 0.000 0.885 72 Q CB 0.405 29.155 28.738 0.021 0.000 0.991 72 Q HN 0.231 nan 8.270 nan 0.000 0.498 73 R N 0.416 120.872 120.500 -0.073 0.000 2.297 73 R HA 0.484 4.823 4.340 -0.000 0.000 0.308 73 R C -1.194 174.979 176.300 -0.212 0.000 1.029 73 R CA -0.219 55.809 56.100 -0.118 0.000 0.929 73 R CB 0.356 30.581 30.300 -0.126 0.000 1.046 73 R HN 0.167 nan 8.270 nan 0.000 0.461 74 L N 4.158 125.276 121.223 -0.176 0.000 2.341 74 L HA 0.519 4.859 4.340 -0.000 0.000 0.267 74 L C -0.587 176.200 176.870 -0.138 0.000 1.009 74 L CA -0.972 53.739 54.840 -0.215 0.000 0.819 74 L CB 1.397 43.402 42.059 -0.090 0.000 1.323 74 L HN 0.502 nan 8.230 nan 0.000 0.425 75 F N -0.514 119.434 119.950 -0.002 0.000 2.291 75 F HA 0.304 4.831 4.527 -0.000 0.000 0.305 75 F C 0.938 176.739 175.800 0.002 0.000 1.171 75 F CA -0.873 57.129 58.000 0.004 0.000 1.090 75 F CB 0.483 39.489 39.000 0.010 0.000 1.436 75 F HN 0.272 nan 8.300 nan 0.000 0.509 76 S N 1.325 117.164 115.700 0.232 0.000 2.510 76 S HA 0.312 4.781 4.470 -0.000 0.000 0.279 76 S C -0.125 174.530 174.600 0.092 0.000 1.284 76 S CA -0.556 57.714 58.200 0.116 0.000 1.059 76 S CB -0.112 63.134 63.200 0.077 0.000 0.901 76 S HN 0.290 nan 8.310 nan 0.000 0.491 77 L N 4.166 125.422 121.223 0.054 0.000 2.416 77 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 77 L C 0.736 177.619 176.870 0.023 0.000 1.161 77 L CA 0.084 54.935 54.840 0.019 0.000 0.845 77 L CB 0.312 42.364 42.059 -0.013 0.000 1.119 77 L HN 0.481 nan 8.230 nan 0.000 0.464 78 R N 2.969 123.482 120.500 0.021 0.000 2.215 78 R HA 0.378 4.718 4.340 -0.000 0.000 0.337 78 R C -1.111 175.244 176.300 0.092 0.000 1.010 78 R CA -0.542 55.593 56.100 0.058 0.000 0.871 78 R CB 1.213 31.558 30.300 0.074 0.000 1.134 78 R HN 0.308 nan 8.270 nan 0.000 0.477 79 V N 3.199 123.176 119.914 0.104 0.000 2.304 79 V HA 0.313 4.432 4.120 -0.000 0.000 0.269 79 V C 0.858 177.093 176.094 0.234 0.000 1.036 79 V CA -0.780 61.624 62.300 0.174 0.000 0.840 79 V CB 1.200 33.066 31.823 0.072 0.000 1.036 79 V HN 0.901 nan 8.190 nan 0.000 0.466 80 G N 3.203 112.201 108.800 0.329 0.000 2.503 80 G HA2 0.363 4.323 3.960 -0.000 0.000 0.257 80 G HA3 0.363 4.323 3.960 -0.000 0.000 0.257 80 G C 0.350 175.371 174.900 0.202 0.000 1.214 80 G CA -0.278 44.906 45.100 0.140 0.000 0.839 80 G HN 0.593 nan 8.290 nan 0.000 0.559 81 Q N -0.408 119.499 119.800 0.179 0.000 2.219 81 Q HA 0.123 4.463 4.340 -0.000 0.000 0.209 81 Q C 0.752 176.836 176.000 0.140 0.000 0.854 81 Q CA 0.233 56.193 55.803 0.262 0.000 0.960 81 Q CB 0.658 29.490 28.738 0.157 0.000 1.116 81 Q HN 0.749 nan 8.270 nan 0.000 0.500 82 T N -4.348 110.243 114.554 0.063 0.000 2.843 82 T HA 0.475 4.824 4.350 -0.000 0.000 0.302 82 T C 1.028 175.678 174.700 -0.084 0.000 1.232 82 T CA -0.752 61.248 62.100 -0.167 0.000 1.009 82 T CB 0.782 69.553 68.868 -0.162 0.000 1.254 82 T HN -0.068 nan 8.240 nan 0.000 0.504 83 L N 0.377 121.499 121.223 -0.169 0.000 2.013 83 L HA -0.120 4.219 4.340 -0.000 0.000 0.212 83 L C 3.098 179.720 176.870 -0.414 0.000 1.073 83 L CA 2.035 56.687 54.840 -0.314 0.000 0.753 83 L CB -0.554 41.287 42.059 -0.363 0.000 0.890 83 L HN 0.804 nan 8.230 nan 0.000 0.432 84 R N 0.570 120.950 120.500 -0.200 0.000 2.083 84 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 84 R C 2.127 178.394 176.300 -0.055 0.000 1.137 84 R CA 1.888 57.946 56.100 -0.069 0.000 0.951 84 R CB -0.211 30.054 30.300 -0.059 0.000 0.851 84 R HN 0.369 nan 8.270 nan 0.000 0.434 85 E N 0.048 120.203 120.200 -0.076 0.000 2.118 85 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 85 E C 2.227 178.771 176.600 -0.094 0.000 0.992 85 E CA 1.619 57.992 56.400 -0.046 0.000 0.804 85 E CB 0.015 29.705 29.700 -0.016 0.000 0.741 85 E HN 0.549 nan 8.360 nan 0.000 0.458 86 Q N -0.367 119.280 119.800 -0.255 0.000 2.046 86 Q HA -0.156 4.183 4.340 -0.000 0.000 0.200 86 Q C 2.036 177.880 176.000 -0.260 0.000 0.975 86 Q CA 1.177 56.657 55.803 -0.538 0.000 0.836 86 Q CB -0.161 28.079 28.738 -0.830 0.000 0.896 86 Q HN 0.248 nan 8.270 nan 0.000 0.428 87 F N 1.442 121.328 119.950 -0.107 0.000 2.126 87 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 87 F C 2.137 177.931 175.800 -0.009 0.000 1.096 87 F CA 1.215 59.193 58.000 -0.036 0.000 1.255 87 F CB -0.580 38.376 39.000 -0.073 0.000 0.997 87 F HN 0.122 nan 8.300 nan 0.000 0.479 88 E N -0.237 120.064 120.200 0.168 0.000 2.077 88 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 88 E C 2.411 179.075 176.600 0.106 0.000 0.989 88 E CA 0.994 57.464 56.400 0.116 0.000 0.800 88 E CB -0.294 29.447 29.700 0.068 0.000 0.746 88 E HN 0.322 nan 8.360 nan 0.000 0.452 89 A N 1.600 124.471 122.820 0.084 0.000 1.877 89 A HA -0.222 4.097 4.320 -0.000 0.000 0.216 89 A C 1.726 179.369 177.584 0.097 0.000 1.186 89 A CA 1.824 53.923 52.037 0.103 0.000 0.620 89 A CB -0.390 18.705 19.000 0.158 0.000 0.822 89 A HN 0.109 nan 8.150 nan 0.000 0.443 90 D N -0.567 119.883 120.400 0.083 0.000 2.144 90 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 90 D C 1.801 178.165 176.300 0.107 0.000 0.978 90 D CA 0.956 54.947 54.000 -0.014 0.000 0.833 90 D CB -0.346 40.398 40.800 -0.093 0.000 0.961 90 D HN 0.322 nan 8.370 nan 0.000 0.470 91 L N 1.006 122.329 121.223 0.167 0.000 2.083 91 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 91 L C 2.114 179.124 176.870 0.234 0.000 1.083 91 L CA 1.456 56.410 54.840 0.190 0.000 0.752 91 L CB -0.701 41.486 42.059 0.213 0.000 0.899 91 L HN -0.042 nan 8.230 nan 0.000 0.433 92 A N 0.203 123.138 122.820 0.193 0.000 1.902 92 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 92 A C 2.196 179.876 177.584 0.160 0.000 1.181 92 A CA 2.058 54.203 52.037 0.181 0.000 0.623 92 A CB -1.023 18.041 19.000 0.107 0.000 0.818 92 A HN 0.666 nan 8.150 nan 0.000 0.443 93 I N -3.672 116.972 120.570 0.123 0.000 2.761 93 I HA -0.043 4.127 4.170 -0.000 0.000 0.261 93 I C 1.649 177.851 176.117 0.142 0.000 1.198 93 I CA 1.168 62.542 61.300 0.123 0.000 1.482 93 I CB -0.438 37.632 38.000 0.118 0.000 1.100 93 I HN 0.057 nan 8.210 nan 0.000 0.445 94 E N 1.243 121.522 120.200 0.133 0.000 2.106 94 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 94 E C 2.013 178.607 176.600 -0.010 0.000 0.984 94 E CA 1.390 57.838 56.400 0.080 0.000 0.806 94 E CB -0.459 29.271 29.700 0.050 0.000 0.750 94 E HN 0.614 nan 8.360 nan 0.000 0.458 95 Y N 1.647 122.003 120.300 0.093 0.000 2.293 95 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 95 Y C 2.199 178.126 175.900 0.045 0.000 1.137 95 Y CA 1.084 59.221 58.100 0.061 0.000 1.202 95 Y CB -0.025 38.462 38.460 0.043 0.000 0.990 95 Y HN 0.130 nan 8.280 nan 0.000 0.537 96 E N -0.834 119.474 120.200 0.180 0.000 2.150 96 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 96 E C 2.220 178.875 176.600 0.092 0.000 0.985 96 E CA 1.210 57.672 56.400 0.102 0.000 0.814 96 E CB -0.142 29.586 29.700 0.047 0.000 0.752 96 E HN 0.226 nan 8.360 nan 0.000 0.466 97 V N 1.150 121.124 119.914 0.101 0.000 2.295 97 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 97 V C 2.214 178.347 176.094 0.064 0.000 1.049 97 V CA 1.283 63.636 62.300 0.087 0.000 1.024 97 V CB -0.378 31.500 31.823 0.092 0.000 0.648 97 V HN 0.193 nan 8.190 nan 0.000 0.447 98 L N 0.054 121.315 121.223 0.064 0.000 2.012 98 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 98 L C 2.470 179.384 176.870 0.075 0.000 1.073 98 L CA 1.970 56.849 54.840 0.066 0.000 0.748 98 L CB -0.910 41.207 42.059 0.096 0.000 0.891 98 L HN 0.372 nan 8.230 nan 0.000 0.431 99 E N -1.250 119.005 120.200 0.091 0.000 2.118 99 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 99 E C 2.344 178.970 176.600 0.044 0.000 0.992 99 E CA 1.209 57.648 56.400 0.064 0.000 0.804 99 E CB -0.121 29.611 29.700 0.053 0.000 0.741 99 E HN 0.328 nan 8.360 nan 0.000 0.458 100 R N 0.451 120.978 120.500 0.046 0.000 2.055 100 R HA -0.022 4.317 4.340 -0.000 0.000 0.226 100 R C 2.222 178.543 176.300 0.034 0.000 1.135 100 R CA 0.862 56.986 56.100 0.041 0.000 0.959 100 R CB -0.048 30.285 30.300 0.055 0.000 0.854 100 R HN 0.157 nan 8.270 nan 0.000 0.431 101 L N 0.622 121.864 121.223 0.032 0.000 2.217 101 L HA -0.073 4.266 4.340 -0.000 0.000 0.211 101 L C 2.388 179.267 176.870 0.015 0.000 1.107 101 L CA 1.004 55.855 54.840 0.018 0.000 0.783 101 L CB -0.312 41.752 42.059 0.007 0.000 0.919 101 L HN 0.206 nan 8.230 nan 0.000 0.442 102 K N 0.414 120.827 120.400 0.022 0.000 1.985 102 K HA -0.147 4.172 4.320 -0.000 0.000 0.210 102 K C -0.280 176.330 176.600 0.017 0.000 1.047 102 K CA 1.585 57.884 56.287 0.020 0.000 0.932 102 K CB -1.115 31.402 32.500 0.029 0.000 0.716 102 K HN 0.298 nan 8.250 nan 0.000 0.439 103 P HA -0.084 nan 4.420 nan 0.000 0.221 103 P C 1.417 178.725 177.300 0.014 0.000 1.150 103 P CA 1.409 64.517 63.100 0.015 0.000 0.800 103 P CB -0.142 31.567 31.700 0.016 0.000 0.787 104 G N 0.697 109.506 108.800 0.015 0.000 2.418 104 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 104 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 104 G C 1.633 176.538 174.900 0.009 0.000 1.158 104 G CA 0.541 45.649 45.100 0.014 0.000 0.771 104 G HN 0.231 nan 8.290 nan 0.000 0.545 105 I N 0.254 120.827 120.570 0.006 0.000 2.179 105 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 105 I C 2.805 178.924 176.117 0.003 0.000 1.088 105 I CA 0.532 61.833 61.300 0.002 0.000 1.357 105 I CB -0.246 37.753 38.000 -0.001 0.000 1.051 105 I HN 0.025 nan 8.210 nan 0.000 0.409 106 V N 0.873 120.790 119.914 0.005 0.000 2.332 106 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 106 V C 2.355 178.453 176.094 0.006 0.000 1.055 106 V CA 2.069 64.373 62.300 0.006 0.000 1.038 106 V CB -0.516 31.311 31.823 0.007 0.000 0.651 106 V HN 0.435 nan 8.190 nan 0.000 0.450 107 L N -0.728 120.499 121.223 0.008 0.000 2.027 107 L HA -0.195 4.145 4.340 -0.000 0.000 0.206 107 L C 2.508 179.383 176.870 0.007 0.000 1.074 107 L CA 2.082 56.927 54.840 0.008 0.000 0.745 107 L CB -0.460 41.605 42.059 0.010 0.000 0.898 107 L HN 0.360 nan 8.230 nan 0.000 0.433 108 C N 0.177 119.481 119.300 0.006 0.000 2.398 108 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 108 C C 2.855 177.847 174.990 0.004 0.000 1.222 108 C CA 1.144 60.165 59.018 0.005 0.000 1.746 108 C CB -1.216 26.526 27.740 0.003 0.000 2.039 108 C HN 0.512 nan 8.230 nan 0.000 0.470 109 R N 0.239 120.741 120.500 0.003 0.000 2.092 109 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 109 R C 2.158 178.460 176.300 0.003 0.000 1.119 109 R CA 1.203 57.305 56.100 0.003 0.000 0.970 109 R CB -0.398 29.904 30.300 0.002 0.000 0.864 109 R HN 0.636 nan 8.270 nan 0.000 0.440 110 E N 0.756 120.958 120.200 0.004 0.000 2.085 110 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 110 E C 1.279 177.882 176.600 0.005 0.000 0.994 110 E CA 1.151 57.554 56.400 0.004 0.000 0.801 110 E CB 0.265 29.968 29.700 0.005 0.000 0.743 110 E HN -0.043 nan 8.360 nan 0.000 0.453 111 K N 0.473 120.876 120.400 0.005 0.000 2.555 111 K HA -0.046 4.273 4.320 -0.000 0.000 0.193 111 K C 0.049 176.652 176.600 0.004 0.000 1.032 111 K CA 0.491 56.782 56.287 0.005 0.000 1.004 111 K CB -0.070 32.434 32.500 0.006 0.000 0.804 111 K HN 0.277 nan 8.250 nan 0.000 0.496 112 Q N 0.157 119.960 119.800 0.004 0.000 2.494 112 Q HA -0.199 4.141 4.340 -0.000 0.000 0.272 112 Q C -0.616 175.386 176.000 0.003 0.000 1.145 112 Q CA 0.741 56.546 55.803 0.003 0.000 0.943 112 Q CB -1.797 26.942 28.738 0.003 0.000 1.338 112 Q HN 0.167 nan 8.270 nan 0.000 0.492 113 D N -0.509 119.893 120.400 0.003 0.000 2.557 113 D HA 0.486 5.125 4.640 -0.000 0.000 0.236 113 D C 0.902 177.204 176.300 0.002 0.000 1.154 113 D CA 0.524 54.526 54.000 0.003 0.000 0.985 113 D CB 0.409 41.212 40.800 0.004 0.000 1.010 113 D HN 0.293 nan 8.370 nan 0.000 0.516 114 A N 1.856 124.676 122.820 0.001 0.000 1.933 114 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 114 A C 2.088 179.671 177.584 -0.001 0.000 1.175 114 A CA 1.633 53.670 52.037 0.000 0.000 0.628 114 A CB -0.376 18.624 19.000 0.000 0.000 0.814 114 A HN 0.482 nan 8.150 nan 0.000 0.444 115 T N -0.128 114.426 114.554 -0.000 0.000 2.737 115 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 115 T C 2.265 176.964 174.700 -0.002 0.000 1.038 115 T CA 1.657 63.757 62.100 -0.001 0.000 1.144 115 T CB -0.367 68.501 68.868 0.001 0.000 0.866 115 T HN 0.469 nan 8.240 nan 0.000 0.434 116 S N 1.382 117.081 115.700 -0.000 0.000 2.370 116 S HA -0.086 4.383 4.470 -0.000 0.000 0.226 116 S C 2.572 177.169 174.600 -0.005 0.000 1.033 116 S CA 1.026 59.225 58.200 -0.001 0.000 1.011 116 S CB -0.616 62.585 63.200 0.002 0.000 0.852 116 S HN 0.592 nan 8.310 nan 0.000 0.457 117 A N 1.644 124.462 122.820 -0.004 0.000 1.908 117 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 117 A C 2.155 179.733 177.584 -0.011 0.000 1.181 117 A CA 1.605 53.639 52.037 -0.006 0.000 0.627 117 A CB -0.504 18.494 19.000 -0.003 0.000 0.818 117 A HN 0.410 nan 8.150 nan 0.000 0.445 118 R N -1.155 119.340 120.500 -0.010 0.000 2.081 118 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 118 R C 2.048 178.337 176.300 -0.019 0.000 1.131 118 R CA 1.404 57.496 56.100 -0.012 0.000 0.960 118 R CB -0.433 29.862 30.300 -0.008 0.000 0.856 118 R HN 0.524 nan 8.270 nan 0.000 0.436 119 L N 0.529 121.741 121.223 -0.018 0.000 2.362 119 L HA -0.048 4.292 4.340 -0.000 0.000 0.219 119 L C 1.393 178.236 176.870 -0.046 0.000 1.134 119 L CA 1.600 56.425 54.840 -0.026 0.000 0.807 119 L CB -0.135 41.915 42.059 -0.015 0.000 0.927 119 L HN 0.173 nan 8.230 nan 0.000 0.447 120 L N -1.178 120.022 121.223 -0.038 0.000 2.307 120 L HA 0.012 4.352 4.340 -0.000 0.000 0.211 120 L C 2.253 179.092 176.870 -0.052 0.000 1.099 120 L CA 0.507 55.319 54.840 -0.046 0.000 0.816 120 L CB -0.121 41.923 42.059 -0.025 0.000 0.952 120 L HN 0.328 nan 8.230 nan 0.000 0.455 121 E N -0.195 119.981 120.200 -0.039 0.000 2.112 121 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 121 E C 2.052 178.623 176.600 -0.049 0.000 0.979 121 E CA 0.723 57.102 56.400 -0.035 0.000 0.814 121 E CB 0.083 29.770 29.700 -0.022 0.000 0.762 121 E HN 0.427 nan 8.360 nan 0.000 0.460 122 Q N 0.642 120.409 119.800 -0.054 0.000 2.050 122 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 122 Q C 2.162 178.095 176.000 -0.111 0.000 0.980 122 Q CA 1.240 57.007 55.803 -0.060 0.000 0.840 122 Q CB -0.020 28.694 28.738 -0.039 0.000 0.898 122 Q HN 0.284 nan 8.270 nan 0.000 0.424 123 I N 0.006 120.463 120.570 -0.188 0.000 2.179 123 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 123 I C 2.167 178.161 176.117 -0.204 0.000 1.088 123 I CA 0.631 61.716 61.300 -0.359 0.000 1.357 123 I CB -0.270 37.453 38.000 -0.461 0.000 1.051 123 I HN 0.277 nan 8.210 nan 0.000 0.409 124 L N 1.265 122.416 121.223 -0.119 0.000 2.013 124 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 124 L C 2.563 179.393 176.870 -0.067 0.000 1.073 124 L CA 2.314 57.112 54.840 -0.070 0.000 0.753 124 L CB -0.942 41.092 42.059 -0.041 0.000 0.890 124 L HN 0.230 nan 8.230 nan 0.000 0.432 125 A N -0.707 122.074 122.820 -0.064 0.000 1.883 125 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 125 A C 1.995 179.530 177.584 -0.082 0.000 1.186 125 A CA 2.023 54.027 52.037 -0.056 0.000 0.624 125 A CB -1.044 17.932 19.000 -0.040 0.000 0.822 125 A HN 0.571 nan 8.150 nan 0.000 0.444 126 D N 0.009 120.352 120.400 -0.096 0.000 2.116 126 D HA -0.153 4.486 4.640 -0.000 0.000 0.193 126 D C 1.941 178.054 176.300 -0.312 0.000 0.998 126 D CA 1.531 55.432 54.000 -0.164 0.000 0.836 126 D CB -0.366 40.439 40.800 0.008 0.000 0.951 126 D HN 0.513 nan 8.370 nan 0.000 0.449 127 E N 0.866 120.978 120.200 -0.146 0.000 2.110 127 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 127 E C 2.014 178.573 176.600 -0.070 0.000 0.988 127 E CA 0.632 56.990 56.400 -0.069 0.000 0.804 127 E CB -0.328 29.392 29.700 0.034 0.000 0.745 127 E HN 0.543 nan 8.360 nan 0.000 0.458 128 E N 0.428 120.582 120.200 -0.076 0.000 2.110 128 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 128 E C 2.026 178.607 176.600 -0.033 0.000 0.988 128 E CA 1.424 57.791 56.400 -0.056 0.000 0.804 128 E CB -0.143 29.535 29.700 -0.037 0.000 0.745 128 E HN 0.161 nan 8.360 nan 0.000 0.458 129 T N -0.000 114.515 114.554 -0.064 0.000 2.746 129 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 129 T C 1.492 176.253 174.700 0.102 0.000 1.039 129 T CA 1.382 63.474 62.100 -0.014 0.000 1.142 129 T CB -0.362 68.471 68.868 -0.058 0.000 0.866 129 T HN 0.375 nan 8.240 nan 0.000 0.444 130 H N 0.360 119.481 119.070 0.084 0.000 2.319 130 H HA 0.001 4.556 4.556 -0.001 0.000 0.299 130 H C 2.283 177.704 175.328 0.155 0.000 1.092 130 H CA 1.135 57.269 56.048 0.142 0.000 1.302 130 H CB -0.219 29.623 29.762 0.132 0.000 1.373 130 H HN 0.233 nan 8.280 nan 0.000 0.497 131 I N 0.595 121.261 120.570 0.160 0.000 2.151 131 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 131 I C 2.325 178.471 176.117 0.049 0.000 1.080 131 I CA 1.544 62.855 61.300 0.018 0.000 1.339 131 I CB -0.148 37.739 38.000 -0.189 0.000 1.039 131 I HN 0.290 nan 8.210 nan 0.000 0.409 132 D N -0.058 120.382 120.400 0.066 0.000 2.104 132 D HA -0.293 4.347 4.640 -0.000 0.000 0.194 132 D C 2.108 178.442 176.300 0.056 0.000 0.994 132 D CA 1.497 55.530 54.000 0.055 0.000 0.830 132 D CB -0.247 40.590 40.800 0.063 0.000 0.959 132 D HN 0.409 nan 8.370 nan 0.000 0.452 133 Y N 0.689 121.002 120.300 0.020 0.000 2.128 133 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 133 Y C 2.030 177.863 175.900 -0.111 0.000 1.154 133 Y CA 1.618 59.709 58.100 -0.013 0.000 1.149 133 Y CB -0.400 38.108 38.460 0.079 0.000 0.976 133 Y HN 0.030 nan 8.280 nan 0.000 0.505 134 L N 0.089 121.253 121.223 -0.098 0.000 2.005 134 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 134 L C 2.490 179.158 176.870 -0.336 0.000 1.072 134 L CA 1.896 56.580 54.840 -0.261 0.000 0.744 134 L CB -0.646 41.453 42.059 0.068 0.000 0.895 134 L HN 0.221 nan 8.230 nan 0.000 0.433 135 E N -0.505 119.606 120.200 -0.149 0.000 2.118 135 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 135 E C 2.088 178.570 176.600 -0.196 0.000 0.992 135 E CA 1.824 58.155 56.400 -0.115 0.000 0.804 135 E CB -0.090 29.601 29.700 -0.016 0.000 0.741 135 E HN 0.479 nan 8.360 nan 0.000 0.458 136 T N 1.183 115.596 114.554 -0.235 0.000 2.777 136 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 136 T C 1.747 176.237 174.700 -0.350 0.000 1.040 136 T CA 0.914 62.872 62.100 -0.237 0.000 1.141 136 T CB -0.114 68.644 68.868 -0.183 0.000 0.868 136 T HN 0.079 nan 8.240 nan 0.000 0.444 137 Q N 1.053 120.484 119.800 -0.616 0.000 2.061 137 Q HA 0.023 4.362 4.340 -0.000 0.000 0.204 137 Q C 2.478 178.094 176.000 -0.640 0.000 0.984 137 Q CA 1.190 56.541 55.803 -0.754 0.000 0.846 137 Q CB -0.898 26.981 28.738 -1.432 0.000 0.902 137 Q HN 0.481 nan 8.270 nan 0.000 0.421 138 L N 0.496 121.413 121.223 -0.509 0.000 2.131 138 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 138 L C 2.498 179.232 176.870 -0.227 0.000 1.092 138 L CA 1.108 55.770 54.840 -0.297 0.000 0.759 138 L CB -0.288 41.672 42.059 -0.166 0.000 0.903 138 L HN 0.302 nan 8.230 nan 0.000 0.435 139 Q N -0.412 119.267 119.800 -0.202 0.000 2.123 139 Q HA -0.146 4.193 4.340 -0.000 0.000 0.199 139 Q C 2.372 178.295 176.000 -0.128 0.000 0.966 139 Q CA 1.024 56.746 55.803 -0.134 0.000 0.845 139 Q CB -0.003 28.674 28.738 -0.103 0.000 0.907 139 Q HN 0.502 nan 8.270 nan 0.000 0.439 140 L N 0.005 121.132 121.223 -0.160 0.000 2.017 140 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 140 L C 2.412 179.226 176.870 -0.093 0.000 1.073 140 L CA 1.151 55.946 54.840 -0.075 0.000 0.745 140 L CB -0.253 41.832 42.059 0.044 0.000 0.894 140 L HN 0.362 nan 8.230 nan 0.000 0.432 141 M N -0.674 118.734 119.600 -0.319 0.000 2.108 141 M HA -0.252 4.228 4.480 -0.000 0.000 0.261 141 M C 1.747 177.978 176.300 -0.115 0.000 1.066 141 M CA 1.631 56.766 55.300 -0.275 0.000 1.107 141 M CB -0.509 31.861 32.600 -0.384 0.000 1.356 141 M HN 0.203 nan 8.290 nan 0.000 0.406 142 D N 0.457 120.791 120.400 -0.109 0.000 2.117 142 D HA -0.121 4.518 4.640 -0.000 0.000 0.197 142 D C 1.937 178.214 176.300 -0.039 0.000 0.987 142 D CA 1.327 55.287 54.000 -0.066 0.000 0.829 142 D CB -0.175 40.586 40.800 -0.065 0.000 0.961 142 D HN 0.333 nan 8.370 nan 0.000 0.460 143 K N -0.099 120.282 120.400 -0.033 0.000 2.062 143 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 143 K C 2.207 178.811 176.600 0.006 0.000 1.051 143 K CA 0.593 56.873 56.287 -0.012 0.000 0.941 143 K CB 0.045 32.540 32.500 -0.009 0.000 0.719 143 K HN 0.123 nan 8.250 nan 0.000 0.440 144 L N -0.391 120.848 121.223 0.027 0.000 2.209 144 L HA 0.123 4.463 4.340 -0.000 0.000 0.207 144 L C 0.800 177.693 176.870 0.039 0.000 1.094 144 L CA 0.271 55.139 54.840 0.048 0.000 0.790 144 L CB -0.350 41.771 42.059 0.104 0.000 0.932 144 L HN 0.358 nan 8.230 nan 0.000 0.447 145 G N 0.220 109.036 108.800 0.027 0.000 2.712 145 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 145 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 145 G C -0.393 174.529 174.900 0.036 0.000 1.181 145 G CA -0.313 44.796 45.100 0.016 0.000 0.762 145 G HN 0.057 nan 8.290 nan 0.000 0.641 146 D N 0.660 121.065 120.400 0.008 0.000 2.106 146 D HA -0.077 4.563 4.640 -0.000 0.000 0.191 146 D C 2.860 179.190 176.300 0.050 0.000 0.997 146 D CA 2.816 56.823 54.000 0.011 0.000 0.834 146 D CB -0.518 40.265 40.800 -0.028 0.000 0.956 146 D HN 1.055 nan 8.370 nan 0.000 0.448 147 A N 0.719 123.561 122.820 0.036 0.000 1.859 147 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 147 A C 2.132 179.753 177.584 0.061 0.000 1.198 147 A CA 1.502 53.567 52.037 0.047 0.000 0.629 147 A CB -0.966 18.054 19.000 0.033 0.000 0.830 147 A HN 0.249 nan 8.150 nan 0.000 0.446 148 L N -1.775 119.482 121.223 0.057 0.000 2.131 148 L HA -0.109 4.230 4.340 -0.000 0.000 0.210 148 L C 2.260 179.161 176.870 0.052 0.000 1.092 148 L CA 2.160 57.028 54.840 0.048 0.000 0.759 148 L CB -1.172 40.911 42.059 0.040 0.000 0.903 148 L HN 0.586 nan 8.230 nan 0.000 0.435 149 Y N -0.136 120.146 120.300 -0.030 0.000 2.163 149 Y HA -0.154 4.396 4.550 -0.000 0.000 0.288 149 Y C 2.377 178.241 175.900 -0.061 0.000 1.136 149 Y CA 1.822 59.897 58.100 -0.041 0.000 1.147 149 Y CB -0.305 38.127 38.460 -0.047 0.000 0.987 149 Y HN 0.175 nan 8.280 nan 0.000 0.509 150 A N 0.734 123.589 122.820 0.057 0.000 1.933 150 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 150 A C 2.330 179.899 177.584 -0.024 0.000 1.175 150 A CA 1.712 53.677 52.037 -0.120 0.000 0.628 150 A CB -1.491 17.442 19.000 -0.111 0.000 0.814 150 A HN 0.622 nan 8.150 nan 0.000 0.444 151 A N -1.091 121.745 122.820 0.027 0.000 2.125 151 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 151 A C 1.790 179.367 177.584 -0.012 0.000 1.156 151 A CA 1.417 53.483 52.037 0.048 0.000 0.671 151 A CB -0.267 18.755 19.000 0.036 0.000 0.794 151 A HN 0.502 nan 8.150 nan 0.000 0.459 152 Q N -1.469 118.258 119.800 -0.122 0.000 2.403 152 Q HA 0.087 4.426 4.340 -0.000 0.000 0.203 152 Q C 1.227 177.144 176.000 -0.139 0.000 0.932 152 Q CA 0.455 56.164 55.803 -0.157 0.000 0.945 152 Q CB -0.445 28.135 28.738 -0.262 0.000 1.045 152 Q HN 0.697 nan 8.270 nan 0.000 0.511 153 C N 0.408 119.660 119.300 -0.081 0.000 3.038 153 C HA 0.275 4.735 4.460 -0.000 0.000 0.279 153 C C 1.152 176.268 174.990 0.210 0.000 1.276 153 C CA -0.638 58.399 59.018 0.032 0.000 1.697 153 C CB -0.428 27.276 27.740 -0.061 0.000 2.032 153 C HN 0.250 nan 8.230 nan 0.000 0.636 154 V N 0.004 120.027 119.914 0.181 0.000 2.975 154 V HA 0.848 4.967 4.120 -0.000 0.000 0.318 154 V C 0.143 176.282 176.094 0.074 0.000 1.077 154 V CA -0.342 62.049 62.300 0.152 0.000 1.000 154 V CB 1.469 33.375 31.823 0.139 0.000 1.066 154 V HN 0.268 nan 8.190 nan 0.000 0.452 155 S N 2.532 118.263 115.700 0.050 0.000 2.694 155 S HA 0.629 5.099 4.470 -0.000 0.000 0.278 155 S C -0.185 174.428 174.600 0.022 0.000 1.152 155 S CA -1.002 57.216 58.200 0.031 0.000 1.010 155 S CB 0.916 64.130 63.200 0.024 0.000 1.104 155 S HN 0.887 nan 8.310 nan 0.000 0.547 156 R N 1.800 122.309 120.500 0.015 0.000 2.320 156 R HA 0.480 4.820 4.340 -0.000 0.000 0.319 156 R C -2.536 173.769 176.300 0.008 0.000 0.969 156 R CA -1.361 54.745 56.100 0.011 0.000 0.857 156 R CB 0.223 30.529 30.300 0.009 0.000 1.160 156 R HN 0.631 nan 8.270 nan 0.000 0.491 157 P HA 0.439 nan 4.420 nan 0.000 0.278 157 P C -2.735 174.568 177.300 0.005 0.000 1.266 157 P CA -1.955 61.148 63.100 0.005 0.000 0.807 157 P CB 0.053 31.754 31.700 0.002 0.000 1.094 158 P HA 0.231 nan 4.420 nan 0.000 0.269 158 P C 0.257 177.549 177.300 -0.013 0.000 1.209 158 P CA 0.208 63.307 63.100 -0.003 0.000 0.776 158 P CB 0.431 32.124 31.700 -0.012 0.000 0.876 159 G N 0.476 109.267 108.800 -0.015 0.000 3.122 159 G HA2 0.723 4.682 3.960 -0.000 0.000 0.180 159 G HA3 0.723 4.682 3.960 -0.000 0.000 0.180 159 G C -0.927 173.953 174.900 -0.034 0.000 1.279 159 G CA -0.499 44.590 45.100 -0.018 0.000 0.987 159 G HN 0.614 nan 8.290 nan 0.000 0.589 160 S N -2.216 113.467 115.700 -0.029 0.000 2.672 160 S HA 0.725 5.194 4.470 -0.000 0.000 0.271 160 S C 0.211 174.791 174.600 -0.034 0.000 1.171 160 S CA -0.021 58.156 58.200 -0.038 0.000 0.817 160 S CB 0.808 63.987 63.200 -0.034 0.000 1.150 160 S HN 2.026 nan 8.310 nan 0.000 0.478 161 A N 0.000 122.794 122.820 -0.043 0.000 2.254 161 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 161 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 161 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486