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 1hmk_1_A DATA FIRST_RESID 0 DATA SEQUENCE MEQLTKcEVF QKLKDLKDYG GVSLPEWVcT AFHTSGYDTQ AIVQNNDSTE DATA SEQUENCE YGLFQINNKI WcKDDQNPHS RNIcNIScDK FLDDDLTDDI VcAKKILDKV DATA SEQUENCE GINYWLAHKA LcSEKLDQWL c 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.317 176.300 0.029 0.000 1.140 0 M CA 0.000 55.316 55.300 0.026 0.000 0.988 0 M CB 0.000 32.612 32.600 0.019 0.000 1.302 1 E N 3.971 124.191 120.200 0.033 0.000 2.923 1 E HA 0.271 4.631 4.350 0.016 0.000 0.266 1 E C -1.473 175.153 176.600 0.042 0.000 1.157 1 E CA -0.153 56.267 56.400 0.034 0.000 0.795 1 E CB 1.444 31.163 29.700 0.032 0.000 1.454 1 E HN 0.771 nan 8.360 nan 0.000 0.386 2 Q N 2.908 122.739 119.800 0.051 0.000 2.293 2 Q HA 0.281 4.630 4.340 0.016 0.000 0.263 2 Q C 0.146 176.196 176.000 0.084 0.000 1.002 2 Q CA 0.189 56.041 55.803 0.082 0.000 0.910 2 Q CB 1.495 30.286 28.738 0.088 0.000 1.185 2 Q HN 0.415 nan 8.270 nan 0.000 0.401 3 L N 0.958 122.237 121.223 0.092 0.000 2.479 3 L HA 0.333 4.683 4.340 0.016 0.000 0.249 3 L C 0.733 177.611 176.870 0.013 0.000 1.178 3 L CA -0.296 54.558 54.840 0.023 0.000 0.811 3 L CB 1.018 43.052 42.059 -0.041 0.000 1.187 3 L HN 0.515 nan 8.230 nan 0.000 0.480 4 T N -0.729 113.783 114.554 -0.071 0.000 2.934 4 T HA 0.111 4.470 4.350 0.016 0.000 0.283 4 T C 0.839 175.352 174.700 -0.312 0.000 1.005 4 T CA -0.515 61.534 62.100 -0.086 0.000 1.041 4 T CB 1.555 70.400 68.868 -0.037 0.000 1.042 4 T HN 0.575 nan 8.240 nan 0.000 0.505 5 K N 1.100 121.316 120.400 -0.307 0.000 2.063 5 K HA -0.112 4.218 4.320 0.016 0.000 0.208 5 K C 2.185 178.686 176.600 -0.165 0.000 1.048 5 K CA 1.758 57.815 56.287 -0.384 0.000 0.928 5 K CB -0.363 32.116 32.500 -0.036 0.000 0.713 5 K HN 0.647 nan 8.250 nan 0.000 0.442 6 c N 1.274 119.820 118.600 -0.090 0.000 2.440 6 c HA -0.033 4.546 4.570 0.016 0.000 0.278 6 c C 2.283 176.385 174.090 0.020 0.000 1.295 6 c CA 0.786 57.099 56.329 -0.027 0.000 1.738 6 c CB -0.719 41.763 42.510 -0.048 0.000 1.987 6 c HN 0.575 nan 8.230 nan 0.000 0.492 7 E N 0.168 120.342 120.200 -0.044 0.000 2.077 7 E HA -0.169 4.190 4.350 0.016 0.000 0.193 7 E C 2.141 178.714 176.600 -0.045 0.000 0.989 7 E CA 1.296 57.675 56.400 -0.036 0.000 0.800 7 E CB -0.158 29.509 29.700 -0.056 0.000 0.746 7 E HN 0.473 nan 8.360 nan 0.000 0.452 8 V N 1.162 121.002 119.914 -0.124 0.000 2.295 8 V HA -0.260 3.869 4.120 0.016 0.000 0.246 8 V C 2.029 178.112 176.094 -0.018 0.000 1.049 8 V CA 1.807 64.028 62.300 -0.132 0.000 1.024 8 V CB -0.544 31.097 31.823 -0.303 0.000 0.648 8 V HN 0.231 nan 8.190 nan 0.000 0.447 9 F N 0.854 120.748 119.950 -0.094 0.000 2.091 9 F HA -0.292 4.244 4.527 0.015 0.000 0.299 9 F C 2.575 178.359 175.800 -0.026 0.000 1.103 9 F CA 2.435 60.420 58.000 -0.026 0.000 1.228 9 F CB -0.252 38.744 39.000 -0.007 0.000 0.984 9 F HN 0.150 nan 8.300 nan 0.000 0.477 10 Q N 1.043 120.922 119.800 0.131 0.000 1.990 10 Q HA -0.187 4.163 4.340 0.016 0.000 0.200 10 Q C 2.066 178.032 176.000 -0.057 0.000 0.980 10 Q CA 2.177 58.004 55.803 0.039 0.000 0.832 10 Q CB -0.408 28.369 28.738 0.066 0.000 0.897 10 Q HN 0.410 nan 8.270 nan 0.000 0.427 11 K N -0.135 120.234 120.400 -0.052 0.000 2.211 11 K HA -0.082 4.247 4.320 0.016 0.000 0.204 11 K C 1.599 178.134 176.600 -0.109 0.000 1.047 11 K CA 1.064 57.309 56.287 -0.069 0.000 0.935 11 K CB -0.124 32.342 32.500 -0.058 0.000 0.728 11 K HN 0.283 nan 8.250 nan 0.000 0.452 12 L N 0.628 121.763 121.223 -0.147 0.000 2.611 12 L HA 0.066 4.416 4.340 0.016 0.000 0.229 12 L C 1.700 178.410 176.870 -0.267 0.000 1.137 12 L CA -0.086 54.632 54.840 -0.204 0.000 0.901 12 L CB -0.082 41.873 42.059 -0.174 0.000 1.098 12 L HN -0.019 nan 8.230 nan 0.000 0.456 13 K N 0.805 121.060 120.400 -0.242 0.000 2.127 13 K HA -0.239 4.090 4.320 0.016 0.000 0.208 13 K C 1.628 178.117 176.600 -0.186 0.000 1.047 13 K CA 1.453 57.600 56.287 -0.233 0.000 0.927 13 K CB -0.115 32.289 32.500 -0.159 0.000 0.716 13 K HN 0.133 nan 8.250 nan 0.000 0.450 14 D N -0.425 119.863 120.400 -0.186 0.000 2.310 14 D HA -0.075 4.575 4.640 0.016 0.000 0.212 14 D C 1.277 177.444 176.300 -0.222 0.000 0.965 14 D CA 0.664 54.560 54.000 -0.174 0.000 0.879 14 D CB 0.165 40.861 40.800 -0.174 0.000 0.921 14 D HN 0.211 nan 8.370 nan 0.000 0.510 15 L N 0.039 121.049 121.223 -0.355 0.000 2.558 15 L HA 0.053 4.402 4.340 0.016 0.000 0.225 15 L C 1.088 177.904 176.870 -0.090 0.000 1.128 15 L CA -0.097 54.446 54.840 -0.495 0.000 0.868 15 L CB 0.017 41.269 42.059 -1.346 0.000 1.006 15 L HN -0.201 nan 8.230 nan 0.000 0.454 16 K N 1.440 121.817 120.400 -0.038 0.000 2.440 16 K HA -0.170 4.159 4.320 0.016 0.000 0.275 16 K C 0.054 176.754 176.600 0.167 0.000 1.082 16 K CA 0.508 56.851 56.287 0.093 0.000 1.135 16 K CB 0.124 32.624 32.500 -0.001 0.000 0.864 16 K HN 0.125 nan 8.250 nan 0.000 0.479 17 D N 1.526 122.060 120.400 0.225 0.000 3.059 17 D HA -0.290 4.360 4.640 0.016 0.000 0.213 17 D C -0.527 175.878 176.300 0.176 0.000 1.144 17 D CA 1.035 55.132 54.000 0.161 0.000 0.975 17 D CB -1.527 39.325 40.800 0.086 0.000 1.125 17 D HN 0.612 nan 8.370 nan 0.000 0.412 18 Y N 1.026 121.443 120.300 0.195 0.000 2.632 18 Y HA 0.310 4.869 4.550 0.017 0.000 0.329 18 Y C 1.650 177.664 175.900 0.191 0.000 1.174 18 Y CA 1.535 59.731 58.100 0.160 0.000 1.469 18 Y CB 0.459 38.997 38.460 0.131 0.000 1.242 18 Y HN 0.209 nan 8.280 nan 0.000 0.540 19 G N 3.580 112.102 108.800 -0.464 0.000 2.187 19 G HA2 -0.161 3.809 3.960 0.016 0.000 0.261 19 G HA3 -0.161 3.809 3.960 0.016 0.000 0.261 19 G C 0.972 175.824 174.900 -0.080 0.000 1.000 19 G CA 0.717 45.664 45.100 -0.254 0.000 0.718 19 G HN 2.128 nan 8.290 nan 0.000 0.519 20 G N -2.940 105.835 108.800 -0.043 0.000 2.141 20 G HA2 -0.003 3.966 3.960 0.016 0.000 0.242 20 G HA3 -0.003 3.966 3.960 0.016 0.000 0.242 20 G C 0.290 175.179 174.900 -0.017 0.000 0.982 20 G CA 0.478 45.566 45.100 -0.021 0.000 0.662 20 G HN 1.653 nan 8.290 nan 0.000 0.527 21 V N 2.469 122.389 119.914 0.010 0.000 2.364 21 V HA 0.579 4.708 4.120 0.016 0.000 0.272 21 V C 1.109 177.212 176.094 0.016 0.000 1.036 21 V CA -0.101 62.120 62.300 -0.132 0.000 0.880 21 V CB 1.157 32.669 31.823 -0.518 0.000 0.991 21 V HN 0.841 nan 8.190 nan 0.000 0.460 22 S N 4.996 120.691 115.700 -0.009 0.000 2.593 22 S HA 0.248 4.728 4.470 0.016 0.000 0.269 22 S C 0.988 175.693 174.600 0.175 0.000 1.334 22 S CA -0.549 57.707 58.200 0.094 0.000 1.015 22 S CB 0.996 64.242 63.200 0.077 0.000 0.912 22 S HN 0.462 nan 8.310 nan 0.000 0.541 23 L N 2.336 123.677 121.223 0.196 0.000 1.990 23 L HA 0.034 4.383 4.340 0.016 0.000 0.213 23 L C -0.721 176.282 176.870 0.221 0.000 1.072 23 L CA 1.752 56.689 54.840 0.161 0.000 0.755 23 L CB -1.893 40.087 42.059 -0.131 0.000 0.889 23 L HN 0.613 nan 8.230 nan 0.000 0.432 24 P HA -0.204 nan 4.420 nan 0.000 0.217 24 P C 1.328 178.701 177.300 0.122 0.000 1.148 24 P CA 1.577 64.885 63.100 0.347 0.000 0.828 24 P CB -0.009 31.912 31.700 0.368 0.000 0.783 25 E N -1.255 118.953 120.200 0.014 0.000 2.106 25 E HA -0.157 4.202 4.350 0.016 0.000 0.192 25 E C 2.009 178.467 176.600 -0.237 0.000 0.984 25 E CA 0.931 57.223 56.400 -0.181 0.000 0.806 25 E CB -0.449 29.102 29.700 -0.247 0.000 0.750 25 E HN 0.345 nan 8.360 nan 0.000 0.458 26 W N 0.089 121.331 121.300 -0.097 0.000 2.402 26 W HA -0.128 4.540 4.660 0.015 0.000 0.286 26 W C 2.109 178.560 176.519 -0.114 0.000 1.221 26 W CA 0.222 57.498 57.345 -0.114 0.000 1.257 26 W CB -0.008 29.404 29.460 -0.081 0.000 1.120 26 W HN -0.073 nan 8.180 nan 0.000 0.551 27 V N -0.694 119.308 119.914 0.147 0.000 2.379 27 V HA -0.311 3.819 4.120 0.016 0.000 0.245 27 V C 2.112 178.151 176.094 -0.092 0.000 1.044 27 V CA 1.659 64.040 62.300 0.134 0.000 1.036 27 V CB -1.050 30.955 31.823 0.302 0.000 0.664 27 V HN 0.410 nan 8.190 nan 0.000 0.453 28 c N 0.261 118.493 118.600 -0.613 0.000 2.429 28 c HA -0.177 4.403 4.570 0.016 0.000 0.277 28 c C 3.007 176.849 174.090 -0.413 0.000 1.262 28 c CA 2.003 57.536 56.329 -1.326 0.000 1.733 28 c CB -1.155 40.354 42.510 -1.669 0.000 2.010 28 c HN 0.629 nan 8.230 nan 0.000 0.483 29 T N 1.032 115.447 114.554 -0.231 0.000 2.708 29 T HA -0.083 4.277 4.350 0.016 0.000 0.266 29 T C 2.155 176.810 174.700 -0.076 0.000 1.037 29 T CA 1.837 63.873 62.100 -0.107 0.000 1.146 29 T CB -0.598 68.147 68.868 -0.205 0.000 0.865 29 T HN 0.719 nan 8.240 nan 0.000 0.435 30 A N 1.087 123.866 122.820 -0.070 0.000 1.902 30 A HA -0.037 4.293 4.320 0.016 0.000 0.217 30 A C 2.025 179.567 177.584 -0.071 0.000 1.181 30 A CA 1.440 53.425 52.037 -0.086 0.000 0.623 30 A CB -0.972 18.014 19.000 -0.023 0.000 0.818 30 A HN 0.510 nan 8.150 nan 0.000 0.443 31 F N 0.398 120.201 119.950 -0.245 0.000 2.134 31 F HA -0.195 4.343 4.527 0.018 0.000 0.299 31 F C 2.112 177.629 175.800 -0.471 0.000 1.097 31 F CA 2.315 59.939 58.000 -0.628 0.000 1.264 31 F CB -0.486 38.165 39.000 -0.582 0.000 1.001 31 F HN 0.401 nan 8.300 nan 0.000 0.479 32 H N -1.297 117.636 119.070 -0.229 0.000 2.529 32 H HA -0.009 4.556 4.556 0.015 0.000 0.277 32 H C 1.977 177.186 175.328 -0.197 0.000 0.999 32 H CA 1.558 57.460 56.048 -0.243 0.000 1.256 32 H CB -0.041 29.697 29.762 -0.040 0.000 1.402 32 H HN 0.241 nan 8.280 nan 0.000 0.566 33 T N -1.391 113.133 114.554 -0.051 0.000 2.901 33 T HA -0.056 4.303 4.350 0.016 0.000 0.252 33 T C 1.742 176.404 174.700 -0.063 0.000 1.035 33 T CA 1.296 63.405 62.100 0.013 0.000 1.142 33 T CB 0.091 69.027 68.868 0.113 0.000 0.869 33 T HN 0.413 nan 8.240 nan 0.000 0.442 34 S N -0.747 114.864 115.700 -0.149 0.000 2.817 34 S HA 0.463 4.942 4.470 0.016 0.000 0.262 34 S C 1.510 175.981 174.600 -0.215 0.000 1.051 34 S CA 0.458 58.574 58.200 -0.140 0.000 1.185 34 S CB 0.354 63.507 63.200 -0.078 0.000 1.152 34 S HN 0.668 nan 8.310 nan 0.000 0.653 35 G N 1.268 109.816 108.800 -0.419 0.000 2.168 35 G HA2 -0.332 3.638 3.960 0.016 0.000 0.257 35 G HA3 -0.332 3.638 3.960 0.016 0.000 0.257 35 G C 0.384 175.109 174.900 -0.293 0.000 0.997 35 G CA 0.361 45.139 45.100 -0.537 0.000 0.708 35 G HN 0.915 nan 8.290 nan 0.000 0.520 36 Y N -2.417 117.842 120.300 -0.068 0.000 4.943 36 Y HA -0.163 4.396 4.550 0.015 0.000 0.258 36 Y C 0.794 176.664 175.900 -0.050 0.000 0.930 36 Y CA 0.223 58.297 58.100 -0.043 0.000 1.902 36 Y CB -2.162 36.318 38.460 0.032 0.000 1.386 36 Y HN 0.556 nan 8.280 nan 0.000 0.558 37 D N 1.264 121.702 120.400 0.064 0.000 2.336 37 D HA 0.290 4.939 4.640 0.016 0.000 0.249 37 D C 1.253 177.566 176.300 0.022 0.000 1.213 37 D CA 0.822 54.845 54.000 0.038 0.000 0.870 37 D CB 1.006 41.812 40.800 0.009 0.000 1.076 37 D HN 0.329 nan 8.370 nan 0.000 0.483 38 T N 0.739 115.311 114.554 0.029 0.000 3.118 38 T HA -0.058 4.302 4.350 0.016 0.000 0.260 38 T C 1.099 175.841 174.700 0.070 0.000 1.139 38 T CA 0.710 62.830 62.100 0.032 0.000 1.085 38 T CB 0.017 68.903 68.868 0.030 0.000 0.934 38 T HN 0.435 nan 8.240 nan 0.000 0.518 39 Q N 0.383 120.221 119.800 0.062 0.000 2.159 39 Q HA 0.528 4.878 4.340 0.016 0.000 0.217 39 Q C 0.403 176.441 176.000 0.064 0.000 0.818 39 Q CA -0.504 55.346 55.803 0.079 0.000 1.008 39 Q CB 0.839 29.614 28.738 0.062 0.000 1.148 39 Q HN 0.615 nan 8.270 nan 0.000 0.491 40 A N 1.358 124.206 122.820 0.046 0.000 2.511 40 A HA 0.327 4.656 4.320 0.016 0.000 0.242 40 A C -0.205 177.381 177.584 0.003 0.000 1.069 40 A CA 0.393 52.439 52.037 0.015 0.000 0.763 40 A CB 0.136 19.136 19.000 -0.000 0.000 1.001 40 A HN 0.367 nan 8.150 nan 0.000 0.498 41 I N 2.830 123.370 120.570 -0.050 0.000 2.512 41 I HA 0.314 4.494 4.170 0.016 0.000 0.287 41 I C -1.042 174.999 176.117 -0.126 0.000 1.069 41 I CA -0.560 60.649 61.300 -0.151 0.000 1.056 41 I CB 2.170 40.063 38.000 -0.179 0.000 1.229 41 I HN 0.310 nan 8.210 nan 0.000 0.429 42 V N 6.230 126.063 119.914 -0.135 0.000 2.487 42 V HA 0.392 4.521 4.120 0.016 0.000 0.298 42 V C -0.405 175.636 176.094 -0.088 0.000 1.028 42 V CA -0.577 61.673 62.300 -0.084 0.000 0.860 42 V CB 1.905 33.700 31.823 -0.047 0.000 0.991 42 V HN 0.682 nan 8.190 nan 0.000 0.427 43 Q N 3.679 123.440 119.800 -0.065 0.000 2.274 43 Q HA 0.566 4.915 4.340 0.016 0.000 0.260 43 Q C -0.753 175.235 176.000 -0.020 0.000 0.974 43 Q CA -0.681 55.095 55.803 -0.044 0.000 0.876 43 Q CB 2.096 30.811 28.738 -0.040 0.000 1.297 43 Q HN 0.690 nan 8.270 nan 0.000 0.446 44 N N 0.498 119.195 118.700 -0.005 0.000 2.653 44 N HA 0.257 5.006 4.740 0.016 0.000 0.294 44 N C 0.181 175.696 175.510 0.008 0.000 1.305 44 N CA -0.633 52.417 53.050 0.001 0.000 0.827 44 N CB 0.720 39.211 38.487 0.006 0.000 1.415 44 N HN 0.419 nan 8.380 nan 0.000 0.546 45 N N 0.830 119.535 118.700 0.009 0.000 2.166 45 N HA -0.128 4.621 4.740 0.016 0.000 0.186 45 N C 0.498 176.020 175.510 0.020 0.000 1.019 45 N CA 1.354 54.411 53.050 0.013 0.000 0.856 45 N CB -0.090 38.403 38.487 0.010 0.000 0.993 45 N HN 0.611 nan 8.380 nan 0.000 0.426 46 D N -1.675 118.740 120.400 0.024 0.000 2.469 46 D HA 0.089 4.738 4.640 0.016 0.000 0.213 46 D C -0.068 176.260 176.300 0.047 0.000 1.135 46 D CA -0.031 53.989 54.000 0.033 0.000 0.834 46 D CB 0.171 40.989 40.800 0.030 0.000 1.009 46 D HN 0.119 nan 8.370 nan 0.000 0.507 47 S N -1.109 114.620 115.700 0.049 0.000 2.615 47 S HA 0.631 5.110 4.470 0.016 0.000 0.269 47 S C -0.992 173.645 174.600 0.062 0.000 1.161 47 S CA -0.647 57.597 58.200 0.074 0.000 0.817 47 S CB 2.002 65.256 63.200 0.089 0.000 1.131 47 S HN -0.070 nan 8.310 nan 0.000 0.467 48 T N 1.509 116.121 114.554 0.098 0.000 2.881 48 T HA 0.602 4.962 4.350 0.016 0.000 0.290 48 T C -1.382 173.350 174.700 0.054 0.000 1.000 48 T CA -0.565 61.539 62.100 0.005 0.000 0.978 48 T CB 1.546 70.385 68.868 -0.049 0.000 0.997 48 T HN 0.687 nan 8.240 nan 0.000 0.443 49 E N 1.501 121.667 120.200 -0.056 0.000 2.179 49 E HA 0.525 4.885 4.350 0.016 0.000 0.275 49 E C -1.335 175.251 176.600 -0.023 0.000 0.945 49 E CA -0.688 55.773 56.400 0.102 0.000 0.792 49 E CB 1.450 31.216 29.700 0.110 0.000 1.125 49 E HN 0.517 nan 8.360 nan 0.000 0.397 50 Y N 1.137 121.560 120.300 0.206 0.000 2.393 50 Y HA 0.567 5.123 4.550 0.011 0.000 0.341 50 Y C 0.929 176.949 175.900 0.199 0.000 0.988 50 Y CA -0.214 58.015 58.100 0.215 0.000 1.078 50 Y CB 2.036 40.682 38.460 0.311 0.000 1.203 50 Y HN 0.775 nan 8.280 nan 0.000 0.453 51 G N 1.349 110.328 108.800 0.298 0.000 2.698 51 G HA2 -0.306 3.663 3.960 0.016 0.000 0.233 51 G HA3 -0.306 3.663 3.960 0.016 0.000 0.233 51 G C 0.458 175.402 174.900 0.073 0.000 1.352 51 G CA -0.037 45.178 45.100 0.190 0.000 0.879 51 G HN 0.825 nan 8.290 nan 0.000 0.567 52 L N -1.141 120.054 121.223 -0.047 0.000 2.051 52 L HA 0.070 4.419 4.340 0.016 0.000 0.214 52 L C 2.357 179.012 176.870 -0.359 0.000 1.076 52 L CA 2.899 57.578 54.840 -0.268 0.000 0.758 52 L CB -0.426 41.338 42.059 -0.492 0.000 0.890 52 L HN 0.520 nan 8.230 nan 0.000 0.433 53 F N -0.854 119.124 119.950 0.046 0.000 2.693 53 F HA 0.203 4.739 4.527 0.015 0.000 0.303 53 F C 0.889 176.926 175.800 0.394 0.000 1.097 53 F CA -0.549 57.552 58.000 0.169 0.000 1.330 53 F CB -0.298 38.752 39.000 0.084 0.000 1.067 53 F HN 0.012 nan 8.300 nan 0.000 0.565 54 Q N 1.071 121.085 119.800 0.357 0.000 2.431 54 Q HA -0.220 4.129 4.340 0.016 0.000 0.344 54 Q C -0.218 176.023 176.000 0.402 0.000 1.384 54 Q CA 0.638 56.636 55.803 0.326 0.000 0.984 54 Q CB -1.793 27.102 28.738 0.262 0.000 1.204 54 Q HN 0.475 nan 8.270 nan 0.000 0.392 55 I N 1.907 122.678 120.570 0.335 0.000 2.471 55 I HA 0.018 4.198 4.170 0.016 0.000 0.286 55 I C 1.404 177.795 176.117 0.456 0.000 1.079 55 I CA 0.021 61.474 61.300 0.256 0.000 1.398 55 I CB 0.429 38.381 38.000 -0.080 0.000 1.403 55 I HN 0.259 nan 8.210 nan 0.000 0.530 56 N N 5.734 124.745 118.700 0.518 0.000 2.513 56 N HA 0.056 4.806 4.740 0.016 0.000 0.274 56 N C 0.048 175.823 175.510 0.441 0.000 1.189 56 N CA -0.685 52.652 53.050 0.478 0.000 0.975 56 N CB 0.796 39.528 38.487 0.408 0.000 1.157 56 N HN 0.604 nan 8.380 nan 0.000 0.465 57 N N 0.836 119.752 118.700 0.361 0.000 2.322 57 N HA -0.017 4.733 4.740 0.016 0.000 0.216 57 N C 0.362 175.958 175.510 0.142 0.000 1.144 57 N CA 0.046 53.247 53.050 0.252 0.000 0.830 57 N CB 0.436 39.090 38.487 0.278 0.000 1.034 57 N HN 0.646 nan 8.380 nan 0.000 0.484 58 K N -0.370 120.104 120.400 0.123 0.000 2.287 58 K HA 0.318 4.647 4.320 0.016 0.000 0.199 58 K C 0.893 177.437 176.600 -0.094 0.000 1.061 58 K CA 0.348 56.650 56.287 0.025 0.000 0.976 58 K CB 0.381 32.908 32.500 0.046 0.000 0.898 58 K HN 0.029 nan 8.250 nan 0.000 0.492 59 I N -1.513 118.957 120.570 -0.166 0.000 4.530 59 I HA 0.057 4.236 4.170 0.016 0.000 0.318 59 I C 0.925 176.656 176.117 -0.643 0.000 1.257 59 I CA 0.397 61.389 61.300 -0.513 0.000 1.301 59 I CB -0.381 37.117 38.000 -0.836 0.000 1.297 59 I HN 0.189 nan 8.210 nan 0.000 0.451 60 W N 1.867 123.186 121.300 0.031 0.000 2.574 60 W HA 0.080 4.748 4.660 0.013 0.000 0.282 60 W C 1.341 177.914 176.519 0.089 0.000 1.197 60 W CA 0.211 57.578 57.345 0.038 0.000 1.376 60 W CB -0.156 29.310 29.460 0.010 0.000 1.091 60 W HN 0.145 nan 8.180 nan 0.000 0.569 61 c N -0.690 118.094 118.600 0.306 0.000 3.044 61 c HA 0.822 5.401 4.570 0.016 0.000 0.315 61 c C -0.558 173.573 174.090 0.068 0.000 1.320 61 c CA -1.627 54.812 56.329 0.184 0.000 1.582 61 c CB 1.396 44.046 42.510 0.233 0.000 2.039 61 c HN 0.106 nan 8.230 nan 0.000 0.466 62 K N 1.044 121.438 120.400 -0.009 0.000 2.292 62 K HA 0.678 5.008 4.320 0.016 0.000 0.257 62 K C -0.987 175.583 176.600 -0.050 0.000 0.940 62 K CA -0.044 56.234 56.287 -0.014 0.000 0.811 62 K CB 1.064 33.554 32.500 -0.015 0.000 1.120 62 K HN 0.980 nan 8.250 nan 0.000 0.428 63 D N 1.261 121.657 120.400 -0.006 0.000 2.781 63 D HA 0.188 4.838 4.640 0.016 0.000 0.295 63 D C -0.037 176.285 176.300 0.037 0.000 1.143 63 D CA -0.459 53.540 54.000 -0.002 0.000 1.076 63 D CB 0.377 41.196 40.800 0.032 0.000 1.444 63 D HN 0.337 nan 8.370 nan 0.000 0.567 64 D N -0.647 119.782 120.400 0.049 0.000 2.144 64 D HA -0.158 4.491 4.640 0.016 0.000 0.200 64 D C 1.629 177.965 176.300 0.060 0.000 0.978 64 D CA 1.168 55.197 54.000 0.048 0.000 0.833 64 D CB 0.010 40.838 40.800 0.046 0.000 0.961 64 D HN 0.578 nan 8.370 nan 0.000 0.470 65 Q N 0.000 119.850 119.800 0.083 0.000 2.124 65 Q HA -0.145 4.205 4.340 0.016 0.000 0.202 65 Q C 0.120 176.167 176.000 0.077 0.000 0.977 65 Q CA 0.977 56.829 55.803 0.081 0.000 0.850 65 Q CB 0.254 29.053 28.738 0.103 0.000 0.901 65 Q HN -0.035 nan 8.270 nan 0.000 0.429 66 N N -0.511 118.239 118.700 0.083 0.000 2.675 66 N HA 0.222 4.971 4.740 0.016 0.000 0.254 66 N C -2.536 173.020 175.510 0.076 0.000 1.224 66 N CA -1.727 51.372 53.050 0.082 0.000 0.777 66 N CB 1.669 40.205 38.487 0.082 0.000 1.256 66 N HN -0.039 nan 8.380 nan 0.000 0.531 67 P HA -0.028 nan 4.420 nan 0.000 0.233 67 P C 0.583 177.948 177.300 0.109 0.000 1.167 67 P CA 0.870 64.010 63.100 0.067 0.000 0.770 67 P CB -0.002 31.727 31.700 0.050 0.000 0.837 68 H N -0.380 118.691 119.070 0.001 0.000 2.536 68 H HA 0.198 4.762 4.556 0.014 0.000 0.276 68 H C 0.290 175.610 175.328 -0.014 0.000 1.019 68 H CA -0.385 55.658 56.048 -0.007 0.000 1.159 68 H CB 0.307 30.066 29.762 -0.005 0.000 1.373 68 H HN 0.034 nan 8.280 nan 0.000 0.584 69 S N 0.343 116.017 115.700 -0.043 0.000 2.573 69 S HA -0.024 4.456 4.470 0.016 0.000 0.277 69 S C 1.469 175.972 174.600 -0.161 0.000 1.346 69 S CA -0.474 57.660 58.200 -0.110 0.000 1.034 69 S CB 1.068 64.251 63.200 -0.028 0.000 0.879 69 S HN 0.569 nan 8.310 nan 0.000 0.528 70 R N 1.877 122.249 120.500 -0.213 0.000 2.193 70 R HA -0.119 4.230 4.340 0.016 0.000 0.229 70 R C 0.501 176.710 176.300 -0.151 0.000 1.110 70 R CA 0.969 56.941 56.100 -0.214 0.000 0.988 70 R CB -0.614 29.515 30.300 -0.285 0.000 0.871 70 R HN 0.894 nan 8.270 nan 0.000 0.458 71 N N 0.580 119.210 118.700 -0.117 0.000 2.727 71 N HA -0.214 4.535 4.740 0.016 0.000 0.249 71 N C 0.518 176.009 175.510 -0.030 0.000 1.048 71 N CA 0.427 53.453 53.050 -0.041 0.000 0.714 71 N CB -1.312 37.160 38.487 -0.025 0.000 0.959 71 N HN 0.335 nan 8.380 nan 0.000 0.544 72 I N -1.189 119.328 120.570 -0.089 0.000 2.248 72 I HA -0.358 3.822 4.170 0.016 0.000 0.248 72 I C 1.945 178.125 176.117 0.105 0.000 1.107 72 I CA 1.496 62.769 61.300 -0.046 0.000 1.373 72 I CB -0.308 37.567 38.000 -0.208 0.000 1.055 72 I HN 0.445 nan 8.210 nan 0.000 0.418 73 c N 0.486 119.210 118.600 0.207 0.000 2.576 73 c HA 0.089 4.669 4.570 0.016 0.000 0.267 73 c C 1.247 175.410 174.090 0.122 0.000 1.364 73 c CA -0.267 56.190 56.329 0.212 0.000 1.723 73 c CB -2.083 40.626 42.510 0.333 0.000 1.778 73 c HN 0.691 nan 8.230 nan 0.000 0.572 74 N N 0.763 119.507 118.700 0.073 0.000 2.667 74 N HA -0.210 4.540 4.740 0.016 0.000 0.263 74 N C -0.777 174.736 175.510 0.004 0.000 1.038 74 N CA 0.796 53.862 53.050 0.026 0.000 0.749 74 N CB -1.157 37.342 38.487 0.019 0.000 0.892 74 N HN 0.726 nan 8.380 nan 0.000 0.546 75 I N -0.774 119.785 120.570 -0.018 0.000 3.021 75 I HA 0.348 4.527 4.170 0.016 0.000 0.305 75 I C -0.761 175.253 176.117 -0.172 0.000 1.434 75 I CA -0.593 60.643 61.300 -0.106 0.000 0.969 75 I CB 1.744 39.652 38.000 -0.153 0.000 1.328 75 I HN 0.290 nan 8.210 nan 0.000 0.486 76 S N 3.009 118.567 115.700 -0.237 0.000 2.513 76 S HA 0.196 4.675 4.470 0.016 0.000 0.276 76 S C 0.906 175.232 174.600 -0.456 0.000 1.254 76 S CA -0.680 57.367 58.200 -0.255 0.000 1.053 76 S CB 1.128 64.215 63.200 -0.189 0.000 0.958 76 S HN 0.762 nan 8.310 nan 0.000 0.491 77 c N 2.288 120.608 118.600 -0.466 0.000 2.403 77 c HA -0.122 4.458 4.570 0.016 0.000 0.279 77 c C 2.508 176.168 174.090 -0.717 0.000 1.269 77 c CA 1.008 56.904 56.329 -0.722 0.000 1.774 77 c CB -1.374 40.432 42.510 -1.172 0.000 1.993 77 c HN 1.020 nan 8.230 nan 0.000 0.496 78 D N 0.764 120.887 120.400 -0.462 0.000 2.351 78 D HA -0.171 4.479 4.640 0.016 0.000 0.216 78 D C 1.602 177.796 176.300 -0.176 0.000 0.968 78 D CA 0.946 54.825 54.000 -0.201 0.000 0.899 78 D CB -0.379 40.361 40.800 -0.099 0.000 0.907 78 D HN 0.278 nan 8.370 nan 0.000 0.514 79 K N -0.403 119.779 120.400 -0.363 0.000 2.439 79 K HA 0.031 4.360 4.320 0.016 0.000 0.197 79 K C 0.651 177.142 176.600 -0.183 0.000 1.041 79 K CA 0.313 56.408 56.287 -0.320 0.000 0.970 79 K CB -0.247 31.976 32.500 -0.462 0.000 0.773 79 K HN 0.131 nan 8.250 nan 0.000 0.479 80 F N -0.466 119.488 119.950 0.008 0.000 2.645 80 F HA 0.234 4.770 4.527 0.014 0.000 0.300 80 F C 0.765 176.633 175.800 0.112 0.000 1.115 80 F CA -0.014 58.030 58.000 0.073 0.000 1.355 80 F CB -0.029 39.039 39.000 0.114 0.000 1.026 80 F HN -0.119 nan 8.300 nan 0.000 0.536 81 L N -0.452 120.903 121.223 0.221 0.000 2.766 81 L HA 0.171 4.520 4.340 0.016 0.000 0.242 81 L C 0.247 177.186 176.870 0.115 0.000 1.136 81 L CA -0.219 54.732 54.840 0.186 0.000 0.933 81 L CB -0.098 42.075 42.059 0.191 0.000 1.241 81 L HN 0.007 nan 8.230 nan 0.000 0.522 82 D N -2.129 118.328 120.400 0.096 0.000 2.529 82 D HA 0.089 4.739 4.640 0.016 0.000 0.273 82 D C 0.379 176.715 176.300 0.061 0.000 1.197 82 D CA -0.504 53.534 54.000 0.063 0.000 1.070 82 D CB 0.587 41.410 40.800 0.039 0.000 1.134 82 D HN -0.233 nan 8.370 nan 0.000 0.590 83 D N -1.359 119.066 120.400 0.041 0.000 2.234 83 D HA -0.039 4.611 4.640 0.016 0.000 0.205 83 D C -0.094 176.224 176.300 0.029 0.000 0.962 83 D CA 0.693 54.711 54.000 0.031 0.000 0.855 83 D CB -0.315 40.496 40.800 0.020 0.000 0.951 83 D HN 0.377 nan 8.370 nan 0.000 0.500 84 D N 0.679 121.100 120.400 0.034 0.000 2.383 84 D HA 0.034 4.684 4.640 0.016 0.000 0.245 84 D C 0.939 177.270 176.300 0.053 0.000 1.263 84 D CA -0.060 53.958 54.000 0.031 0.000 0.936 84 D CB 0.308 41.122 40.800 0.023 0.000 1.053 84 D HN 0.087 nan 8.370 nan 0.000 0.507 85 L N 2.767 124.014 121.223 0.041 0.000 2.610 85 L HA -0.049 4.300 4.340 0.016 0.000 0.232 85 L C 2.062 178.959 176.870 0.044 0.000 1.149 85 L CA 0.155 55.032 54.840 0.061 0.000 0.872 85 L CB -0.372 41.706 42.059 0.032 0.000 0.992 85 L HN 0.307 nan 8.230 nan 0.000 0.447 86 T N 0.427 114.995 114.554 0.023 0.000 2.635 86 T HA -0.197 4.162 4.350 0.016 0.000 0.267 86 T C 1.436 176.143 174.700 0.012 0.000 1.040 86 T CA 2.065 64.163 62.100 -0.004 0.000 1.156 86 T CB -0.237 68.627 68.868 -0.006 0.000 0.863 86 T HN 0.595 nan 8.240 nan 0.000 0.430 87 D N 1.339 121.784 120.400 0.076 0.000 2.183 87 D HA -0.062 4.587 4.640 0.016 0.000 0.203 87 D C 1.393 177.833 176.300 0.234 0.000 0.969 87 D CA 0.767 54.851 54.000 0.139 0.000 0.842 87 D CB -0.689 40.200 40.800 0.149 0.000 0.957 87 D HN 0.301 nan 8.370 nan 0.000 0.484 88 D N 0.545 121.086 120.400 0.234 0.000 2.144 88 D HA -0.076 4.574 4.640 0.016 0.000 0.199 88 D C 2.076 178.269 176.300 -0.179 0.000 0.984 88 D CA 0.684 54.701 54.000 0.029 0.000 0.834 88 D CB -0.200 40.705 40.800 0.175 0.000 0.955 88 D HN 0.289 nan 8.370 nan 0.000 0.465 89 I N 0.162 120.645 120.570 -0.145 0.000 2.252 89 I HA -0.203 3.976 4.170 0.016 0.000 0.245 89 I C 2.153 178.040 176.117 -0.383 0.000 1.102 89 I CA 0.555 61.642 61.300 -0.355 0.000 1.385 89 I CB -0.050 37.786 38.000 -0.273 0.000 1.064 89 I HN -0.072 nan 8.210 nan 0.000 0.414 90 V N 0.037 119.819 119.914 -0.219 0.000 2.392 90 V HA -0.361 3.768 4.120 0.016 0.000 0.249 90 V C 2.525 178.505 176.094 -0.189 0.000 1.059 90 V CA 2.006 64.196 62.300 -0.184 0.000 1.051 90 V CB -0.498 31.284 31.823 -0.069 0.000 0.658 90 V HN 0.651 nan 8.190 nan 0.000 0.455 91 c N -0.015 118.484 118.600 -0.168 0.000 2.475 91 c HA 0.094 4.674 4.570 0.016 0.000 0.279 91 c C 3.029 176.886 174.090 -0.388 0.000 1.322 91 c CA 0.526 56.743 56.329 -0.186 0.000 1.734 91 c CB -1.110 41.323 42.510 -0.127 0.000 2.005 91 c HN 0.579 nan 8.230 nan 0.000 0.495 92 A N 0.287 122.792 122.820 -0.525 0.000 1.972 92 A HA -0.158 4.171 4.320 0.016 0.000 0.219 92 A C 2.208 179.580 177.584 -0.352 0.000 1.169 92 A CA 1.615 53.312 52.037 -0.567 0.000 0.635 92 A CB -0.545 17.704 19.000 -1.251 0.000 0.810 92 A HN 0.744 nan 8.150 nan 0.000 0.446 93 K N -0.207 119.925 120.400 -0.446 0.000 2.097 93 K HA -0.123 4.207 4.320 0.016 0.000 0.206 93 K C 2.004 178.543 176.600 -0.102 0.000 1.049 93 K CA 1.535 57.572 56.287 -0.418 0.000 0.933 93 K CB -0.128 31.912 32.500 -0.768 0.000 0.717 93 K HN 0.439 nan 8.250 nan 0.000 0.442 94 K N 0.633 120.949 120.400 -0.139 0.000 2.062 94 K HA -0.046 4.283 4.320 0.016 0.000 0.205 94 K C 2.097 178.630 176.600 -0.112 0.000 1.051 94 K CA 1.024 57.297 56.287 -0.023 0.000 0.941 94 K CB -0.068 32.470 32.500 0.064 0.000 0.719 94 K HN 0.081 nan 8.250 nan 0.000 0.440 95 I N 1.010 121.266 120.570 -0.524 0.000 2.179 95 I HA -0.294 3.886 4.170 0.016 0.000 0.242 95 I C 2.353 178.272 176.117 -0.329 0.000 1.088 95 I CA 0.801 61.555 61.300 -0.911 0.000 1.357 95 I CB -0.179 36.915 38.000 -1.511 0.000 1.051 95 I HN 0.112 nan 8.210 nan 0.000 0.409 96 L N 0.808 122.007 121.223 -0.041 0.000 1.994 96 L HA -0.257 4.093 4.340 0.016 0.000 0.208 96 L C 2.018 178.966 176.870 0.130 0.000 1.071 96 L CA 2.051 56.993 54.840 0.170 0.000 0.745 96 L CB -0.699 41.621 42.059 0.435 0.000 0.892 96 L HN 0.169 nan 8.230 nan 0.000 0.431 97 D N -0.317 120.184 120.400 0.168 0.000 2.158 97 D HA -0.197 4.453 4.640 0.016 0.000 0.197 97 D C 2.134 178.498 176.300 0.106 0.000 0.995 97 D CA 1.508 55.595 54.000 0.144 0.000 0.846 97 D CB 0.024 40.927 40.800 0.172 0.000 0.941 97 D HN 0.476 nan 8.370 nan 0.000 0.456 98 K N -0.423 120.049 120.400 0.120 0.000 2.168 98 K HA 0.082 4.411 4.320 0.016 0.000 0.201 98 K C 1.875 178.548 176.600 0.122 0.000 1.049 98 K CA 0.481 56.856 56.287 0.148 0.000 0.974 98 K CB 0.683 33.352 32.500 0.281 0.000 0.792 98 K HN -0.000 nan 8.250 nan 0.000 0.463 99 V N -0.276 119.695 119.914 0.095 0.000 3.570 99 V HA 0.238 4.368 4.120 0.016 0.000 0.257 99 V C 0.728 176.834 176.094 0.020 0.000 1.272 99 V CA 0.265 62.607 62.300 0.071 0.000 1.079 99 V CB 0.361 32.250 31.823 0.109 0.000 0.829 99 V HN 0.559 nan 8.190 nan 0.000 0.454 100 G N 0.447 109.250 108.800 0.004 0.000 2.710 100 G HA2 -0.167 3.803 3.960 0.016 0.000 0.668 100 G HA3 -0.167 3.803 3.960 0.016 0.000 0.668 100 G C 0.122 175.044 174.900 0.037 0.000 1.320 100 G CA -0.081 45.035 45.100 0.026 0.000 0.860 100 G HN 0.106 nan 8.290 nan 0.000 0.538 101 I N 0.646 121.266 120.570 0.083 0.000 2.756 101 I HA -0.033 4.147 4.170 0.016 0.000 0.262 101 I C 2.141 178.336 176.117 0.130 0.000 1.225 101 I CA 1.321 62.737 61.300 0.194 0.000 1.472 101 I CB -0.118 37.899 38.000 0.027 0.000 1.094 101 I HN 0.478 nan 8.210 nan 0.000 0.454 102 N N -0.680 117.995 118.700 -0.041 0.000 2.512 102 N HA -0.214 4.535 4.740 0.016 0.000 0.183 102 N C 1.620 177.031 175.510 -0.166 0.000 1.073 102 N CA 0.648 53.590 53.050 -0.180 0.000 0.911 102 N CB -0.304 37.934 38.487 -0.416 0.000 0.964 102 N HN 0.525 nan 8.380 nan 0.000 0.447 103 Y N -0.204 119.907 120.300 -0.315 0.000 2.207 103 Y HA -0.202 4.357 4.550 0.014 0.000 0.287 103 Y C 1.778 177.411 175.900 -0.445 0.000 1.156 103 Y CA 1.698 59.503 58.100 -0.492 0.000 1.182 103 Y CB -0.119 37.770 38.460 -0.952 0.000 0.979 103 Y HN 0.081 nan 8.280 nan 0.000 0.521 104 W N -0.766 120.557 121.300 0.038 0.000 2.580 104 W HA 0.092 4.760 4.660 0.013 0.000 0.287 104 W C 1.913 178.386 176.519 -0.076 0.000 1.175 104 W CA 0.421 57.760 57.345 -0.010 0.000 1.409 104 W CB -0.625 28.902 29.460 0.112 0.000 1.101 104 W HN 0.068 nan 8.180 nan 0.000 0.558 105 L N 0.820 122.130 121.223 0.145 0.000 2.418 105 L HA 0.209 4.558 4.340 0.016 0.000 0.218 105 L C 1.399 178.237 176.870 -0.054 0.000 1.125 105 L CA 0.684 55.532 54.840 0.015 0.000 0.835 105 L CB -0.981 41.069 42.059 -0.014 0.000 0.953 105 L HN -0.085 nan 8.230 nan 0.000 0.454 106 A N 0.763 123.513 122.820 -0.116 0.000 2.560 106 A HA -0.266 4.064 4.320 0.016 0.000 0.299 106 A C 0.645 178.227 177.584 -0.004 0.000 1.484 106 A CA 0.937 52.912 52.037 -0.103 0.000 0.749 106 A CB -2.277 16.716 19.000 -0.011 0.000 1.072 106 A HN 0.787 nan 8.150 nan 0.000 0.426 107 H N -3.082 115.980 119.070 -0.014 0.000 3.047 107 H HA -0.166 4.399 4.556 0.015 0.000 0.263 107 H C 0.304 175.622 175.328 -0.016 0.000 1.168 107 H CA 1.844 57.885 56.048 -0.012 0.000 1.152 107 H CB -1.343 28.412 29.762 -0.012 0.000 1.278 107 H HN 0.901 nan 8.280 nan 0.000 0.339 108 K N 0.406 120.827 120.400 0.034 0.000 2.221 108 K HA 0.646 4.976 4.320 0.016 0.000 0.258 108 K C 0.104 176.693 176.600 -0.020 0.000 0.944 108 K CA 0.081 56.373 56.287 0.009 0.000 0.823 108 K CB 1.702 34.191 32.500 -0.018 0.000 1.113 108 K HN 0.245 nan 8.250 nan 0.000 0.431 109 A N 4.605 127.419 122.820 -0.009 0.000 3.004 109 A HA 0.200 4.529 4.320 0.016 0.000 0.286 109 A C 0.510 178.083 177.584 -0.018 0.000 1.632 109 A CA -0.183 51.847 52.037 -0.011 0.000 1.339 109 A CB -0.711 18.294 19.000 0.008 0.000 1.136 109 A HN 0.807 nan 8.150 nan 0.000 0.577 110 L N -0.024 121.159 121.223 -0.066 0.000 2.416 110 L HA 0.049 4.398 4.340 0.016 0.000 0.216 110 L C 0.412 177.287 176.870 0.009 0.000 1.098 110 L CA 0.389 55.166 54.840 -0.105 0.000 0.840 110 L CB 0.330 42.149 42.059 -0.401 0.000 0.981 110 L HN 0.631 nan 8.230 nan 0.000 0.462 111 c N -0.410 118.185 118.600 -0.008 0.000 2.987 111 c HA 0.292 4.871 4.570 0.016 0.000 0.262 111 c C 1.560 175.672 174.090 0.037 0.000 1.531 111 c CA -0.363 55.978 56.329 0.019 0.000 1.571 111 c CB -0.873 41.566 42.510 -0.118 0.000 2.381 111 c HN 0.462 nan 8.230 nan 0.000 0.519 112 S N -0.924 114.823 115.700 0.078 0.000 2.727 112 S HA 0.154 4.633 4.470 0.016 0.000 0.249 112 S C 0.019 174.670 174.600 0.085 0.000 1.079 112 S CA -0.228 58.008 58.200 0.060 0.000 0.912 112 S CB 0.145 63.364 63.200 0.032 0.000 0.861 112 S HN 0.715 nan 8.310 nan 0.000 0.484 113 E N 2.092 122.357 120.200 0.109 0.000 2.191 113 E HA 0.504 4.863 4.350 0.016 0.000 0.274 113 E C -0.833 175.834 176.600 0.112 0.000 0.948 113 E CA -1.100 55.355 56.400 0.092 0.000 0.802 113 E CB 0.798 30.538 29.700 0.067 0.000 1.137 113 E HN -0.071 nan 8.360 nan 0.000 0.397 114 K N 1.739 122.179 120.400 0.068 0.000 3.096 114 K HA -0.211 4.118 4.320 0.016 0.000 0.266 114 K C 0.639 177.271 176.600 0.055 0.000 1.043 114 K CA 0.272 56.576 56.287 0.028 0.000 0.758 114 K CB -1.834 30.652 32.500 -0.024 0.000 1.260 114 K HN 0.719 nan 8.250 nan 0.000 0.481 115 L N 0.656 121.971 121.223 0.153 0.000 2.349 115 L HA -0.195 4.154 4.340 0.016 0.000 0.220 115 L C 2.195 179.194 176.870 0.215 0.000 1.130 115 L CA 1.771 56.793 54.840 0.303 0.000 0.791 115 L CB -0.398 41.806 42.059 0.242 0.000 0.918 115 L HN 0.360 nan 8.230 nan 0.000 0.444 116 D N -0.035 120.405 120.400 0.066 0.000 2.310 116 D HA -0.260 4.389 4.640 0.016 0.000 0.212 116 D C 1.843 178.091 176.300 -0.087 0.000 0.965 116 D CA 0.897 54.906 54.000 0.014 0.000 0.879 116 D CB -0.223 40.571 40.800 -0.010 0.000 0.921 116 D HN 0.618 nan 8.370 nan 0.000 0.510 117 Q N -0.020 119.641 119.800 -0.231 0.000 2.291 117 Q HA -0.132 4.217 4.340 0.016 0.000 0.205 117 Q C 1.022 176.710 176.000 -0.519 0.000 0.970 117 Q CA 0.787 56.321 55.803 -0.449 0.000 0.876 117 Q CB -0.640 27.695 28.738 -0.672 0.000 0.935 117 Q HN 0.404 nan 8.270 nan 0.000 0.455 118 W N 1.333 122.626 121.300 -0.011 0.000 3.290 118 W HA 0.348 5.017 4.660 0.016 0.000 0.287 118 W C 0.076 176.598 176.519 0.005 0.000 1.288 118 W CA -0.797 56.562 57.345 0.024 0.000 1.725 118 W CB 0.348 29.867 29.460 0.099 0.000 1.103 118 W HN -0.036 nan 8.180 nan 0.000 0.670 119 L N 0.515 121.765 121.223 0.045 0.000 2.453 119 L HA 0.249 4.598 4.340 0.016 0.000 0.261 119 L C 0.617 177.222 176.870 -0.442 0.000 1.179 119 L CA -0.546 54.159 54.840 -0.225 0.000 0.813 119 L CB 0.452 42.425 42.059 -0.143 0.000 1.110 119 L HN -0.077 nan 8.230 nan 0.000 0.466 120 c N 0.000 118.053 118.600 -0.912 0.000 2.653 120 c HA 0.000 4.579 4.570 0.016 0.000 0.325 120 c CA 0.000 55.973 56.329 -0.594 0.000 1.963 120 c CB 0.000 42.148 42.510 -0.604 0.000 2.134 120 c HN 0.000 nan 8.230 nan 0.000 0.568