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 1x9f_1_L DATA FIRST_RESID 1 DATA SEQUENCE EcLVTESLKV KLQWASAFGH AHERVAFGLE LWRDIIDDHP EIKAPFSRVR DATA SEQUENCE GDNIYSPEFG AHSQRVLSGL DITISMLDTP DMLAAQLAHL KVQHVERNLK DATA SEQUENCE PEFFDIFLKH LLHVLGDRLG THFDFGAWHD cVDQIIDGIK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.574 176.600 -0.044 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 2 c N 7.150 125.713 118.600 -0.060 0.000 2.168 2 c HA 0.459 5.029 4.570 0.000 0.000 0.333 2 c C 0.751 174.801 174.090 -0.067 0.000 1.106 2 c CA -0.637 55.645 56.329 -0.077 0.000 1.574 2 c CB -1.681 40.765 42.510 -0.107 0.000 2.055 2 c HN 0.643 nan 8.230 nan 0.000 0.473 3 L N 4.824 126.013 121.223 -0.056 0.000 2.416 3 L HA 0.372 4.712 4.340 0.000 0.000 0.212 3 L C 1.386 178.223 176.870 -0.056 0.000 1.200 3 L CA -0.334 54.477 54.840 -0.048 0.000 0.841 3 L CB -0.370 41.668 42.059 -0.036 0.000 1.299 3 L HN 0.326 nan 8.230 nan 0.000 0.538 4 V N -0.955 118.932 119.914 -0.046 0.000 2.379 4 V HA -0.204 3.916 4.120 0.000 0.000 0.245 4 V C 2.763 178.827 176.094 -0.049 0.000 1.044 4 V CA 2.178 64.451 62.300 -0.046 0.000 1.036 4 V CB -1.504 30.299 31.823 -0.034 0.000 0.664 4 V HN 1.104 nan 8.190 nan 0.000 0.453 5 T N -1.029 113.499 114.554 -0.043 0.000 2.746 5 T HA -0.208 4.142 4.350 0.000 0.000 0.267 5 T C 1.684 176.348 174.700 -0.059 0.000 1.039 5 T CA 1.675 63.750 62.100 -0.041 0.000 1.142 5 T CB -0.407 68.444 68.868 -0.029 0.000 0.866 5 T HN 0.581 nan 8.240 nan 0.000 0.444 6 E N 1.657 121.813 120.200 -0.073 0.000 2.072 6 E HA -0.110 4.240 4.350 0.000 0.000 0.191 6 E C 2.748 179.249 176.600 -0.164 0.000 0.985 6 E CA 1.451 57.786 56.400 -0.108 0.000 0.801 6 E CB -0.247 29.392 29.700 -0.102 0.000 0.750 6 E HN 0.768 nan 8.360 nan 0.000 0.452 7 S N 1.492 117.104 115.700 -0.147 0.000 2.382 7 S HA -0.137 4.333 4.470 0.000 0.000 0.228 7 S C 2.067 176.572 174.600 -0.157 0.000 1.027 7 S CA 0.621 58.717 58.200 -0.174 0.000 0.991 7 S CB -0.325 62.798 63.200 -0.129 0.000 0.823 7 S HN 0.191 nan 8.310 nan 0.000 0.469 8 L N 1.109 122.269 121.223 -0.105 0.000 2.056 8 L HA -0.003 4.337 4.340 0.000 0.000 0.207 8 L C 2.581 179.411 176.870 -0.065 0.000 1.078 8 L CA 2.169 56.968 54.840 -0.069 0.000 0.749 8 L CB -0.866 41.168 42.059 -0.043 0.000 0.901 8 L HN 0.332 nan 8.230 nan 0.000 0.433 9 K N -0.188 120.165 120.400 -0.079 0.000 2.032 9 K HA -0.156 4.164 4.320 0.000 0.000 0.209 9 K C 1.912 178.451 176.600 -0.100 0.000 1.048 9 K CA 1.891 58.146 56.287 -0.055 0.000 0.927 9 K CB -0.564 31.904 32.500 -0.052 0.000 0.712 9 K HN 0.216 nan 8.250 nan 0.000 0.441 10 V N 1.056 120.780 119.914 -0.317 0.000 2.295 10 V HA -0.254 3.866 4.120 0.000 0.000 0.246 10 V C 2.149 178.072 176.094 -0.286 0.000 1.049 10 V CA 2.004 63.899 62.300 -0.675 0.000 1.024 10 V CB -0.413 30.789 31.823 -1.035 0.000 0.648 10 V HN 0.353 nan 8.190 nan 0.000 0.447 11 K N -0.401 119.906 120.400 -0.156 0.000 2.001 11 K HA -0.226 4.094 4.320 0.000 0.000 0.214 11 K C 2.069 178.745 176.600 0.127 0.000 1.050 11 K CA 1.552 57.845 56.287 0.011 0.000 0.934 11 K CB -0.465 32.030 32.500 -0.008 0.000 0.718 11 K HN 0.181 nan 8.250 nan 0.000 0.443 12 L N 1.773 123.048 121.223 0.087 0.000 2.012 12 L HA -0.215 4.125 4.340 0.000 0.000 0.210 12 L C 2.340 179.326 176.870 0.193 0.000 1.073 12 L CA 1.739 56.649 54.840 0.117 0.000 0.748 12 L CB -0.767 41.339 42.059 0.078 0.000 0.891 12 L HN 0.251 nan 8.230 nan 0.000 0.431 13 Q N -2.085 117.884 119.800 0.281 0.000 2.172 13 Q HA -0.240 4.101 4.340 0.000 0.000 0.200 13 Q C 2.158 178.487 176.000 0.549 0.000 0.964 13 Q CA 1.246 57.316 55.803 0.445 0.000 0.855 13 Q CB -0.329 28.830 28.738 0.702 0.000 0.918 13 Q HN 0.663 nan 8.270 nan 0.000 0.444 14 W N 1.205 122.745 121.300 0.400 0.000 2.358 14 W HA -0.208 4.452 4.660 0.000 0.000 0.303 14 W C 2.026 178.658 176.519 0.188 0.000 1.208 14 W CA 1.390 58.935 57.345 0.334 0.000 1.274 14 W CB -0.026 29.562 29.460 0.214 0.000 1.138 14 W HN 0.144 nan 8.180 nan 0.000 0.515 15 A N 0.730 123.641 122.820 0.152 0.000 1.892 15 A HA -0.259 4.061 4.320 0.000 0.000 0.218 15 A C 2.068 179.585 177.584 -0.112 0.000 1.188 15 A CA 2.607 54.640 52.037 -0.007 0.000 0.631 15 A CB -1.180 17.866 19.000 0.078 0.000 0.822 15 A HN 0.347 nan 8.150 nan 0.000 0.447 16 S N -0.122 115.566 115.700 -0.021 0.000 2.338 16 S HA 0.012 4.482 4.470 0.000 0.000 0.218 16 S C 2.365 176.889 174.600 -0.127 0.000 1.032 16 S CA 1.224 59.397 58.200 -0.044 0.000 0.999 16 S CB -0.641 62.586 63.200 0.045 0.000 0.905 16 S HN 0.834 nan 8.310 nan 0.000 0.439 17 A N 1.264 124.017 122.820 -0.112 0.000 1.933 17 A HA -0.039 4.281 4.320 0.000 0.000 0.218 17 A C 1.900 179.196 177.584 -0.479 0.000 1.175 17 A CA 1.202 53.130 52.037 -0.182 0.000 0.628 17 A CB -0.810 18.148 19.000 -0.070 0.000 0.814 17 A HN 0.424 nan 8.150 nan 0.000 0.444 18 F N 0.588 119.899 119.950 -1.064 0.000 2.069 18 F HA 0.207 4.734 4.527 0.000 0.000 0.298 18 F C 1.628 176.963 175.800 -0.774 0.000 1.113 18 F CA 1.249 58.432 58.000 -1.362 0.000 1.214 18 F CB -1.001 36.941 39.000 -1.762 0.000 0.978 18 F HN 0.574 nan 8.300 nan 0.000 0.474 19 G N -0.546 107.862 108.800 -0.653 0.000 2.642 19 G HA2 -0.238 3.722 3.960 0.000 0.000 0.231 19 G HA3 -0.238 3.722 3.960 0.000 0.000 0.231 19 G C 0.206 174.485 174.900 -1.035 0.000 1.338 19 G CA 0.062 44.748 45.100 -0.690 0.000 0.883 19 G HN 0.552 nan 8.290 nan 0.000 0.570 20 H N -1.050 117.820 119.070 -0.334 0.000 5.184 20 H HA 0.655 5.211 4.556 0.000 0.000 0.116 20 H C 2.388 177.565 175.328 -0.251 0.000 1.337 20 H CA 0.880 56.744 56.048 -0.306 0.000 0.532 20 H CB -0.450 29.205 29.762 -0.178 0.000 1.643 20 H HN 0.880 nan 8.280 nan 0.000 0.225 21 A N 0.562 123.399 122.820 0.029 0.000 1.881 21 A HA -0.217 4.103 4.320 0.000 0.000 0.208 21 A C 2.038 179.629 177.584 0.012 0.000 1.264 21 A CA 2.122 54.166 52.037 0.012 0.000 0.629 21 A CB -1.429 17.599 19.000 0.047 0.000 0.906 21 A HN 0.708 nan 8.150 nan 0.000 0.476 22 H N -0.243 118.816 119.070 -0.018 0.000 2.495 22 H HA 0.023 4.579 4.556 0.000 0.000 0.287 22 H C 1.864 177.193 175.328 0.001 0.000 1.033 22 H CA 1.493 57.541 56.048 0.001 0.000 1.307 22 H CB -0.046 29.724 29.762 0.013 0.000 1.401 22 H HN 0.688 nan 8.280 nan 0.000 0.555 23 E N 0.119 120.327 120.200 0.013 0.000 2.085 23 E HA -0.200 4.150 4.350 0.000 0.000 0.194 23 E C 2.236 178.794 176.600 -0.069 0.000 0.994 23 E CA 1.182 57.563 56.400 -0.031 0.000 0.801 23 E CB 0.045 29.699 29.700 -0.076 0.000 0.743 23 E HN 0.501 nan 8.360 nan 0.000 0.453 24 R N 0.298 120.704 120.500 -0.157 0.000 2.073 24 R HA -0.118 4.222 4.340 0.000 0.000 0.234 24 R C 2.472 178.804 176.300 0.053 0.000 1.134 24 R CA 1.312 57.355 56.100 -0.096 0.000 0.952 24 R CB -0.504 29.636 30.300 -0.266 0.000 0.850 24 R HN 0.062 nan 8.270 nan 0.000 0.433 25 V N 1.276 121.144 119.914 -0.076 0.000 2.287 25 V HA -0.285 3.835 4.120 0.000 0.000 0.248 25 V C 2.496 178.543 176.094 -0.078 0.000 1.053 25 V CA 2.069 64.309 62.300 -0.100 0.000 1.027 25 V CB -0.827 30.836 31.823 -0.267 0.000 0.646 25 V HN 0.436 nan 8.190 nan 0.000 0.447 26 A N -0.594 122.136 122.820 -0.150 0.000 1.902 26 A HA -0.233 4.087 4.320 0.000 0.000 0.217 26 A C 2.114 179.728 177.584 0.049 0.000 1.181 26 A CA 2.003 54.015 52.037 -0.043 0.000 0.623 26 A CB -0.717 18.276 19.000 -0.011 0.000 0.818 26 A HN 0.518 nan 8.150 nan 0.000 0.443 27 F N 1.107 121.038 119.950 -0.032 0.000 2.069 27 F HA -0.075 4.452 4.527 0.000 0.000 0.298 27 F C 2.370 178.188 175.800 0.030 0.000 1.113 27 F CA 1.820 59.820 58.000 0.000 0.000 1.214 27 F CB -0.740 38.276 39.000 0.026 0.000 0.978 27 F HN 0.211 nan 8.300 nan 0.000 0.474 28 G N 0.332 109.346 108.800 0.356 0.000 2.442 28 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 28 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 28 G C 1.613 176.661 174.900 0.247 0.000 1.141 28 G CA 1.035 46.330 45.100 0.324 0.000 0.763 28 G HN 0.475 nan 8.290 nan 0.000 0.554 29 L N 0.262 121.563 121.223 0.130 0.000 2.027 29 L HA 0.096 4.436 4.340 0.000 0.000 0.206 29 L C 2.619 179.468 176.870 -0.035 0.000 1.074 29 L CA 2.530 57.400 54.840 0.050 0.000 0.745 29 L CB -0.485 41.524 42.059 -0.082 0.000 0.898 29 L HN 0.376 nan 8.230 nan 0.000 0.433 30 E N -0.567 119.575 120.200 -0.098 0.000 2.085 30 E HA -0.291 4.059 4.350 0.000 0.000 0.194 30 E C 2.199 178.666 176.600 -0.221 0.000 0.994 30 E CA 1.748 58.055 56.400 -0.156 0.000 0.801 30 E CB -0.265 29.313 29.700 -0.202 0.000 0.743 30 E HN 0.486 nan 8.360 nan 0.000 0.453 31 L N -0.213 120.813 121.223 -0.327 0.000 2.017 31 L HA -0.135 4.205 4.340 0.000 0.000 0.208 31 L C 1.870 178.500 176.870 -0.400 0.000 1.073 31 L CA 1.907 56.472 54.840 -0.458 0.000 0.745 31 L CB -0.694 41.005 42.059 -0.600 0.000 0.894 31 L HN 0.272 nan 8.230 nan 0.000 0.432 32 W N -0.306 120.950 121.300 -0.074 0.000 2.467 32 W HA -0.007 4.653 4.660 0.000 0.000 0.275 32 W C 2.835 179.281 176.519 -0.122 0.000 1.239 32 W CA 0.916 58.256 57.345 -0.007 0.000 1.266 32 W CB -0.108 29.493 29.460 0.234 0.000 1.112 32 W HN 0.090 nan 8.180 nan 0.000 0.576 33 R N 0.672 121.191 120.500 0.032 0.000 2.075 33 R HA -0.161 4.179 4.340 0.000 0.000 0.232 33 R C 1.562 177.800 176.300 -0.102 0.000 1.126 33 R CA 2.093 58.160 56.100 -0.055 0.000 0.963 33 R CB -0.394 29.862 30.300 -0.073 0.000 0.858 33 R HN 0.014 nan 8.270 nan 0.000 0.435 34 D N 0.358 120.652 120.400 -0.177 0.000 2.104 34 D HA -0.163 4.477 4.640 0.000 0.000 0.194 34 D C 1.855 177.820 176.300 -0.559 0.000 0.994 34 D CA 1.359 55.191 54.000 -0.279 0.000 0.830 34 D CB -0.136 40.524 40.800 -0.232 0.000 0.959 34 D HN 0.260 nan 8.370 nan 0.000 0.452 35 I N 0.392 120.573 120.570 -0.647 0.000 2.142 35 I HA -0.242 3.928 4.170 0.000 0.000 0.240 35 I C 2.313 178.333 176.117 -0.161 0.000 1.078 35 I CA 0.940 61.885 61.300 -0.592 0.000 1.343 35 I CB -0.156 37.654 38.000 -0.316 0.000 1.046 35 I HN -0.018 nan 8.210 nan 0.000 0.405 36 I N 0.265 120.831 120.570 -0.006 0.000 2.493 36 I HA -0.268 3.902 4.170 0.000 0.000 0.254 36 I C 1.887 177.995 176.117 -0.014 0.000 1.160 36 I CA 1.301 62.627 61.300 0.043 0.000 1.445 36 I CB -0.372 37.666 38.000 0.063 0.000 1.086 36 I HN 0.243 nan 8.210 nan 0.000 0.433 37 D N 0.811 121.178 120.400 -0.056 0.000 2.084 37 D HA -0.252 4.388 4.640 0.000 0.000 0.194 37 D C 1.853 178.117 176.300 -0.060 0.000 0.990 37 D CA 1.488 55.455 54.000 -0.054 0.000 0.826 37 D CB 0.068 40.830 40.800 -0.064 0.000 0.971 37 D HN 0.181 nan 8.370 nan 0.000 0.453 38 D N -0.979 119.379 120.400 -0.069 0.000 2.117 38 D HA -0.115 4.525 4.640 0.000 0.000 0.197 38 D C 0.052 176.218 176.300 -0.223 0.000 0.987 38 D CA 1.078 55.033 54.000 -0.075 0.000 0.829 38 D CB 0.189 41.056 40.800 0.112 0.000 0.961 38 D HN 0.325 nan 8.370 nan 0.000 0.460 39 H N -0.806 118.257 119.070 -0.011 0.000 2.448 39 H HA 0.184 4.740 4.556 0.000 0.000 0.237 39 H C -1.785 173.527 175.328 -0.026 0.000 1.391 39 H CA -1.196 54.855 56.048 0.005 0.000 1.477 39 H CB 1.852 31.628 29.762 0.023 0.000 1.520 39 H HN 0.174 nan 8.280 nan 0.000 0.502 40 P HA -0.144 nan 4.420 nan 0.000 0.226 40 P C 0.718 178.032 177.300 0.023 0.000 1.146 40 P CA 0.887 64.001 63.100 0.022 0.000 0.773 40 P CB 0.461 32.164 31.700 0.005 0.000 0.772 41 E N 0.357 120.588 120.200 0.053 0.000 2.204 41 E HA -0.102 4.248 4.350 0.000 0.000 0.194 41 E C 2.022 178.587 176.600 -0.059 0.000 0.989 41 E CA 0.717 57.150 56.400 0.056 0.000 0.824 41 E CB -1.122 28.686 29.700 0.180 0.000 0.756 41 E HN 0.311 nan 8.360 nan 0.000 0.477 42 I N 1.142 121.584 120.570 -0.214 0.000 2.850 42 I HA -0.240 3.930 4.170 0.000 0.000 0.266 42 I C 1.771 177.752 176.117 -0.226 0.000 1.257 42 I CA 1.027 62.055 61.300 -0.453 0.000 1.465 42 I CB -0.303 37.445 38.000 -0.421 0.000 1.091 42 I HN 0.123 nan 8.210 nan 0.000 0.467 43 K N 1.057 121.428 120.400 -0.049 0.000 2.155 43 K HA -0.076 4.244 4.320 0.000 0.000 0.203 43 K C 2.348 178.939 176.600 -0.015 0.000 1.052 43 K CA 1.154 57.467 56.287 0.043 0.000 0.948 43 K CB -0.127 32.384 32.500 0.019 0.000 0.728 43 K HN 0.290 nan 8.250 nan 0.000 0.448 44 A N 2.687 125.471 122.820 -0.060 0.000 1.859 44 A HA -0.149 4.171 4.320 0.000 0.000 0.217 44 A C -0.408 177.124 177.584 -0.085 0.000 1.198 44 A CA 1.573 53.584 52.037 -0.043 0.000 0.629 44 A CB -1.659 17.335 19.000 -0.010 0.000 0.830 44 A HN 0.198 nan 8.150 nan 0.000 0.446 45 P HA -0.092 nan 4.420 nan 0.000 0.228 45 P C 0.561 177.713 177.300 -0.247 0.000 1.151 45 P CA 0.798 63.749 63.100 -0.248 0.000 0.770 45 P CB -0.257 31.226 31.700 -0.363 0.000 0.786 46 F N -0.284 119.599 119.950 -0.111 0.000 2.663 46 F HA 0.141 4.668 4.527 0.000 0.000 0.299 46 F C 2.368 178.102 175.800 -0.110 0.000 1.143 46 F CA -0.400 57.501 58.000 -0.165 0.000 1.387 46 F CB -0.086 38.823 39.000 -0.152 0.000 1.019 46 F HN -0.057 nan 8.300 nan 0.000 0.523 47 S N 0.752 116.493 115.700 0.068 0.000 2.383 47 S HA -0.206 4.264 4.470 0.000 0.000 0.229 47 S C 2.396 177.011 174.600 0.026 0.000 1.030 47 S CA 1.286 59.506 58.200 0.034 0.000 1.002 47 S CB -0.107 63.098 63.200 0.009 0.000 0.829 47 S HN 0.331 nan 8.310 nan 0.000 0.467 48 R N 0.865 121.375 120.500 0.016 0.000 2.275 48 R HA 0.066 4.406 4.340 0.000 0.000 0.199 48 R C 1.296 177.592 176.300 -0.006 0.000 0.989 48 R CA 1.086 57.187 56.100 0.001 0.000 1.016 48 R CB -0.029 30.266 30.300 -0.009 0.000 0.918 48 R HN 0.520 nan 8.270 nan 0.000 0.473 49 V N -2.120 117.787 119.914 -0.012 0.000 3.085 49 V HA 0.376 4.496 4.120 0.000 0.000 0.345 49 V C -0.009 176.122 176.094 0.062 0.000 1.397 49 V CA -0.594 61.684 62.300 -0.036 0.000 1.165 49 V CB -0.425 31.253 31.823 -0.242 0.000 1.153 49 V HN 0.129 nan 8.190 nan 0.000 0.495 50 R N 0.543 121.077 120.500 0.056 0.000 3.205 50 R HA -0.161 4.179 4.340 0.000 0.000 0.249 50 R C 1.344 177.646 176.300 0.004 0.000 0.937 50 R CA 0.540 56.667 56.100 0.045 0.000 0.641 50 R CB -1.729 28.601 30.300 0.050 0.000 1.114 50 R HN 0.779 nan 8.270 nan 0.000 0.451 51 G N 1.032 109.832 108.800 0.000 0.000 2.559 51 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 51 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 51 G C 1.131 175.899 174.900 -0.221 0.000 1.126 51 G CA 0.805 45.806 45.100 -0.164 0.000 0.778 51 G HN 0.691 nan 8.290 nan 0.000 0.543 52 D N -0.229 120.106 120.400 -0.109 0.000 2.277 52 D HA -0.064 4.576 4.640 0.000 0.000 0.208 52 D C 0.395 176.640 176.300 -0.092 0.000 0.962 52 D CA 0.254 54.206 54.000 -0.080 0.000 0.865 52 D CB 0.056 40.836 40.800 -0.033 0.000 0.939 52 D HN 0.197 nan 8.370 nan 0.000 0.510 53 N N 0.831 119.461 118.700 -0.117 0.000 2.664 53 N HA 0.119 4.859 4.740 0.000 0.000 0.257 53 N C 0.907 176.326 175.510 -0.151 0.000 1.108 53 N CA -0.534 52.479 53.050 -0.061 0.000 0.822 53 N CB 0.862 39.358 38.487 0.014 0.000 1.199 53 N HN 0.152 nan 8.380 nan 0.000 0.529 54 I N -0.564 119.812 120.570 -0.322 0.000 3.001 54 I HA 0.005 4.175 4.170 0.000 0.000 0.268 54 I C 0.186 176.165 176.117 -0.230 0.000 1.267 54 I CA 0.813 61.755 61.300 -0.597 0.000 1.472 54 I CB -0.271 37.247 38.000 -0.804 0.000 1.089 54 I HN 0.207 nan 8.210 nan 0.000 0.468 55 Y N 2.026 122.311 120.300 -0.026 0.000 2.466 55 Y HA 0.207 4.757 4.550 0.000 0.000 0.272 55 Y C 1.821 177.754 175.900 0.054 0.000 1.169 55 Y CA -0.138 57.983 58.100 0.034 0.000 1.285 55 Y CB -0.252 38.216 38.460 0.014 0.000 1.078 55 Y HN 0.240 nan 8.280 nan 0.000 0.523 56 S N 1.148 116.950 115.700 0.169 0.000 2.592 56 S HA 0.122 4.592 4.470 0.000 0.000 0.271 56 S C -1.488 173.186 174.600 0.124 0.000 1.326 56 S CA -1.198 57.080 58.200 0.129 0.000 1.024 56 S CB 1.336 64.594 63.200 0.097 0.000 0.921 56 S HN 0.014 nan 8.310 nan 0.000 0.527 57 P HA -0.054 nan 4.420 nan 0.000 0.219 57 P C 0.819 178.155 177.300 0.061 0.000 1.150 57 P CA 1.092 64.237 63.100 0.075 0.000 0.814 57 P CB 0.026 31.762 31.700 0.060 0.000 0.787 58 E N -0.419 119.819 120.200 0.064 0.000 2.051 58 E HA -0.155 4.195 4.350 0.000 0.000 0.192 58 E C 1.832 178.456 176.600 0.041 0.000 0.991 58 E CA 1.087 57.515 56.400 0.047 0.000 0.799 58 E CB -1.210 28.517 29.700 0.046 0.000 0.748 58 E HN 0.235 nan 8.360 nan 0.000 0.449 59 F N 0.607 120.518 119.950 -0.066 0.000 2.259 59 F HA 0.035 4.562 4.527 0.000 0.000 0.298 59 F C 2.115 177.862 175.800 -0.088 0.000 1.088 59 F CA 1.464 59.388 58.000 -0.126 0.000 1.358 59 F CB -0.413 38.472 39.000 -0.192 0.000 1.040 59 F HN 0.062 nan 8.300 nan 0.000 0.505 60 G N -0.069 108.758 108.800 0.045 0.000 2.440 60 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 60 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 60 G C 1.859 176.712 174.900 -0.079 0.000 1.154 60 G CA 0.842 45.941 45.100 -0.002 0.000 0.767 60 G HN 0.558 nan 8.290 nan 0.000 0.552 61 A N 0.699 123.484 122.820 -0.058 0.000 1.865 61 A HA -0.166 4.154 4.320 0.000 0.000 0.217 61 A C 2.117 179.630 177.584 -0.118 0.000 1.191 61 A CA 2.246 54.251 52.037 -0.054 0.000 0.623 61 A CB -1.002 17.988 19.000 -0.018 0.000 0.826 61 A HN 0.579 nan 8.150 nan 0.000 0.444 62 H N 0.192 119.079 119.070 -0.304 0.000 2.289 62 H HA -0.141 4.415 4.556 0.000 0.000 0.296 62 H C 2.390 177.458 175.328 -0.433 0.000 1.091 62 H CA 2.474 58.271 56.048 -0.419 0.000 1.274 62 H CB -0.422 28.928 29.762 -0.687 0.000 1.364 62 H HN 0.423 nan 8.280 nan 0.000 0.490 63 S N -0.755 114.492 115.700 -0.756 0.000 2.374 63 S HA -0.230 4.240 4.470 0.000 0.000 0.227 63 S C 2.105 176.645 174.600 -0.100 0.000 1.037 63 S CA 1.604 59.533 58.200 -0.452 0.000 1.024 63 S CB -0.247 62.808 63.200 -0.242 0.000 0.861 63 S HN 0.537 nan 8.310 nan 0.000 0.456 64 Q N 0.875 120.635 119.800 -0.068 0.000 2.084 64 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 64 Q C 2.443 178.475 176.000 0.054 0.000 0.978 64 Q CA 1.202 57.036 55.803 0.051 0.000 0.844 64 Q CB -0.528 28.234 28.738 0.040 0.000 0.898 64 Q HN 0.618 nan 8.270 nan 0.000 0.426 65 R N -0.155 120.319 120.500 -0.044 0.000 2.105 65 R HA -0.099 4.241 4.340 0.000 0.000 0.239 65 R C 2.361 178.662 176.300 0.001 0.000 1.135 65 R CA 1.345 57.432 56.100 -0.021 0.000 0.967 65 R CB -0.356 29.909 30.300 -0.059 0.000 0.861 65 R HN 0.096 nan 8.270 nan 0.000 0.442 66 V N 1.273 121.147 119.914 -0.067 0.000 2.270 66 V HA -0.232 3.888 4.120 0.000 0.000 0.245 66 V C 2.360 178.545 176.094 0.151 0.000 1.043 66 V CA 1.431 63.762 62.300 0.052 0.000 1.014 66 V CB -0.453 31.454 31.823 0.139 0.000 0.645 66 V HN 0.248 nan 8.190 nan 0.000 0.447 67 L N 0.214 121.567 121.223 0.217 0.000 2.079 67 L HA -0.145 4.195 4.340 0.000 0.000 0.210 67 L C 2.687 179.651 176.870 0.156 0.000 1.081 67 L CA 2.306 57.289 54.840 0.237 0.000 0.752 67 L CB -1.643 40.656 42.059 0.400 0.000 0.896 67 L HN 0.475 nan 8.230 nan 0.000 0.433 68 S N -0.211 115.624 115.700 0.225 0.000 2.382 68 S HA -0.108 4.362 4.470 0.000 0.000 0.228 68 S C 2.025 176.695 174.600 0.116 0.000 1.027 68 S CA 1.232 59.566 58.200 0.224 0.000 0.991 68 S CB -0.213 63.106 63.200 0.199 0.000 0.823 68 S HN 0.520 nan 8.310 nan 0.000 0.469 69 G N 1.487 110.337 108.800 0.083 0.000 2.404 69 G HA2 -0.090 3.870 3.960 0.000 0.000 0.215 69 G HA3 -0.090 3.870 3.960 0.000 0.000 0.215 69 G C 1.430 176.320 174.900 -0.016 0.000 1.174 69 G CA 0.679 45.809 45.100 0.050 0.000 0.780 69 G HN 0.489 nan 8.290 nan 0.000 0.537 70 L N 0.267 121.459 121.223 -0.051 0.000 2.079 70 L HA -0.129 4.211 4.340 0.000 0.000 0.210 70 L C 2.543 179.206 176.870 -0.345 0.000 1.081 70 L CA 2.038 56.754 54.840 -0.207 0.000 0.752 70 L CB -0.272 41.630 42.059 -0.262 0.000 0.896 70 L HN 0.300 nan 8.230 nan 0.000 0.433 71 D N -0.203 120.075 120.400 -0.203 0.000 2.117 71 D HA -0.206 4.434 4.640 0.000 0.000 0.197 71 D C 2.154 178.433 176.300 -0.035 0.000 0.987 71 D CA 1.171 55.134 54.000 -0.062 0.000 0.829 71 D CB 0.029 40.982 40.800 0.255 0.000 0.961 71 D HN 0.310 nan 8.370 nan 0.000 0.460 72 I N 0.364 120.927 120.570 -0.012 0.000 2.163 72 I HA -0.297 3.873 4.170 0.000 0.000 0.243 72 I C 2.549 178.629 176.117 -0.061 0.000 1.085 72 I CA 1.732 63.024 61.300 -0.013 0.000 1.347 72 I CB -0.776 37.222 38.000 -0.004 0.000 1.044 72 I HN 0.251 nan 8.210 nan 0.000 0.408 73 T N -0.562 113.932 114.554 -0.100 0.000 2.821 73 T HA -0.091 4.259 4.350 0.000 0.000 0.267 73 T C 1.852 176.455 174.700 -0.160 0.000 1.046 73 T CA 0.998 63.027 62.100 -0.118 0.000 1.139 73 T CB -0.698 68.097 68.868 -0.121 0.000 0.871 73 T HN 0.261 nan 8.240 nan 0.000 0.454 74 I N 2.684 123.109 120.570 -0.241 0.000 2.226 74 I HA -0.167 4.003 4.170 0.000 0.000 0.245 74 I C 2.961 178.984 176.117 -0.157 0.000 1.100 74 I CA 1.632 62.763 61.300 -0.282 0.000 1.374 74 I CB -0.522 37.179 38.000 -0.498 0.000 1.057 74 I HN 0.440 nan 8.210 nan 0.000 0.413 75 S N 0.101 115.750 115.700 -0.086 0.000 2.547 75 S HA -0.043 4.427 4.470 0.000 0.000 0.235 75 S C 1.677 176.252 174.600 -0.041 0.000 0.980 75 S CA 0.717 58.901 58.200 -0.027 0.000 0.941 75 S CB -0.280 62.936 63.200 0.026 0.000 0.763 75 S HN 0.437 nan 8.310 nan 0.000 0.532 76 M N 0.163 119.724 119.600 -0.064 0.000 2.333 76 M HA 0.305 4.785 4.480 0.000 0.000 0.257 76 M C 0.667 176.925 176.300 -0.071 0.000 1.078 76 M CA -0.140 55.125 55.300 -0.058 0.000 1.005 76 M CB 0.136 32.703 32.600 -0.055 0.000 1.444 76 M HN 0.214 nan 8.290 nan 0.000 0.496 77 L N 1.547 122.713 121.223 -0.094 0.000 2.263 77 L HA -0.216 4.124 4.340 0.000 0.000 0.216 77 L C 1.894 178.715 176.870 -0.081 0.000 1.111 77 L CA 1.869 56.647 54.840 -0.104 0.000 0.773 77 L CB -0.824 41.150 42.059 -0.141 0.000 0.906 77 L HN 0.434 nan 8.230 nan 0.000 0.439 78 D N -2.775 117.586 120.400 -0.065 0.000 2.369 78 D HA -0.009 4.631 4.640 0.000 0.000 0.211 78 D C 0.508 176.783 176.300 -0.041 0.000 1.077 78 D CA 0.381 54.350 54.000 -0.051 0.000 0.842 78 D CB -0.117 40.656 40.800 -0.045 0.000 0.947 78 D HN 0.341 nan 8.370 nan 0.000 0.509 79 T N -0.988 113.541 114.554 -0.041 0.000 3.060 79 T HA 0.337 4.687 4.350 0.000 0.000 0.367 79 T C -1.985 172.693 174.700 -0.036 0.000 1.229 79 T CA -1.563 60.517 62.100 -0.034 0.000 1.104 79 T CB 2.166 71.016 68.868 -0.029 0.000 1.083 79 T HN -0.282 nan 8.240 nan 0.000 0.524 80 P HA -0.149 nan 4.420 nan 0.000 0.216 80 P C 1.399 178.680 177.300 -0.031 0.000 1.153 80 P CA 1.312 64.390 63.100 -0.036 0.000 0.848 80 P CB 0.219 31.899 31.700 -0.033 0.000 0.787 81 D N 0.302 120.687 120.400 -0.026 0.000 2.116 81 D HA -0.210 4.430 4.640 0.000 0.000 0.193 81 D C 1.910 178.196 176.300 -0.022 0.000 0.998 81 D CA 1.481 55.468 54.000 -0.021 0.000 0.836 81 D CB -1.161 39.628 40.800 -0.018 0.000 0.951 81 D HN 0.211 nan 8.370 nan 0.000 0.449 82 M N -0.531 119.054 119.600 -0.025 0.000 2.132 82 M HA -0.042 4.438 4.480 0.000 0.000 0.263 82 M C 2.423 178.704 176.300 -0.031 0.000 1.065 82 M CA 0.711 55.994 55.300 -0.027 0.000 1.122 82 M CB -0.212 32.371 32.600 -0.029 0.000 1.365 82 M HN 0.021 nan 8.290 nan 0.000 0.411 83 L N 0.917 122.117 121.223 -0.037 0.000 2.012 83 L HA -0.125 4.215 4.340 0.000 0.000 0.210 83 L C 2.590 179.438 176.870 -0.037 0.000 1.073 83 L CA 2.225 57.038 54.840 -0.044 0.000 0.748 83 L CB -0.958 41.068 42.059 -0.055 0.000 0.891 83 L HN 0.224 nan 8.230 nan 0.000 0.431 84 A N -0.464 122.336 122.820 -0.033 0.000 1.873 84 A HA -0.206 4.114 4.320 0.000 0.000 0.218 84 A C 2.466 180.042 177.584 -0.014 0.000 1.193 84 A CA 2.375 54.395 52.037 -0.027 0.000 0.629 84 A CB -1.360 17.625 19.000 -0.025 0.000 0.826 84 A HN 0.605 nan 8.150 nan 0.000 0.447 85 A N -1.191 121.624 122.820 -0.008 0.000 1.877 85 A HA -0.213 4.107 4.320 0.000 0.000 0.216 85 A C 2.178 179.779 177.584 0.028 0.000 1.186 85 A CA 2.265 54.307 52.037 0.008 0.000 0.620 85 A CB -0.591 18.409 19.000 -0.001 0.000 0.822 85 A HN 0.564 nan 8.150 nan 0.000 0.443 86 Q N 0.045 119.847 119.800 0.004 0.000 2.050 86 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 86 Q C 1.853 177.882 176.000 0.049 0.000 0.980 86 Q CA 1.829 57.640 55.803 0.013 0.000 0.840 86 Q CB -0.543 28.180 28.738 -0.024 0.000 0.898 86 Q HN 0.653 nan 8.270 nan 0.000 0.424 87 L N -0.291 120.936 121.223 0.006 0.000 2.083 87 L HA -0.139 4.201 4.340 0.000 0.000 0.209 87 L C 2.386 179.257 176.870 0.002 0.000 1.083 87 L CA 0.954 55.785 54.840 -0.015 0.000 0.752 87 L CB -0.775 41.251 42.059 -0.054 0.000 0.899 87 L HN 0.312 nan 8.230 nan 0.000 0.433 88 A N -0.365 122.467 122.820 0.019 0.000 1.877 88 A HA -0.298 4.022 4.320 0.000 0.000 0.216 88 A C 2.113 179.732 177.584 0.057 0.000 1.186 88 A CA 1.923 53.973 52.037 0.022 0.000 0.620 88 A CB -0.889 18.124 19.000 0.022 0.000 0.822 88 A HN 0.514 nan 8.150 nan 0.000 0.443 89 H N -0.391 118.681 119.070 0.003 0.000 2.319 89 H HA -0.066 4.490 4.556 0.000 0.000 0.299 89 H C 1.811 177.169 175.328 0.049 0.000 1.092 89 H CA 2.049 58.110 56.048 0.021 0.000 1.302 89 H CB -0.201 29.571 29.762 0.017 0.000 1.373 89 H HN 0.369 nan 8.280 nan 0.000 0.497 90 L N 0.131 121.464 121.223 0.183 0.000 2.056 90 L HA -0.160 4.180 4.340 0.000 0.000 0.207 90 L C 2.682 179.668 176.870 0.193 0.000 1.078 90 L CA 1.583 56.536 54.840 0.189 0.000 0.749 90 L CB -0.357 41.781 42.059 0.131 0.000 0.901 90 L HN 0.307 nan 8.230 nan 0.000 0.433 91 K N -0.008 120.427 120.400 0.059 0.000 2.032 91 K HA -0.194 4.126 4.320 0.000 0.000 0.209 91 K C 2.001 178.638 176.600 0.062 0.000 1.048 91 K CA 1.687 57.988 56.287 0.024 0.000 0.927 91 K CB -0.102 32.370 32.500 -0.046 0.000 0.712 91 K HN 0.052 nan 8.250 nan 0.000 0.441 92 V N 1.604 121.519 119.914 0.002 0.000 2.317 92 V HA -0.314 3.806 4.120 0.000 0.000 0.251 92 V C 2.211 178.292 176.094 -0.021 0.000 1.065 92 V CA 2.083 64.361 62.300 -0.036 0.000 1.049 92 V CB -0.538 31.217 31.823 -0.114 0.000 0.651 92 V HN 0.469 nan 8.190 nan 0.000 0.450 93 Q N -1.438 118.357 119.800 -0.009 0.000 2.437 93 Q HA -0.143 4.197 4.340 0.000 0.000 0.210 93 Q C 1.762 177.693 176.000 -0.114 0.000 0.972 93 Q CA 1.196 56.968 55.803 -0.052 0.000 0.903 93 Q CB 0.008 28.710 28.738 -0.061 0.000 0.967 93 Q HN 0.807 nan 8.270 nan 0.000 0.486 94 H N -2.267 116.835 119.070 0.053 0.000 3.017 94 H HA 0.072 4.628 4.556 0.000 0.000 0.255 94 H C 1.676 177.049 175.328 0.076 0.000 0.990 94 H CA -0.031 56.083 56.048 0.110 0.000 1.205 94 H CB 0.317 30.218 29.762 0.231 0.000 1.460 94 H HN -0.038 nan 8.280 nan 0.000 0.478 95 V N 1.118 121.116 119.914 0.141 0.000 2.380 95 V HA -0.188 3.932 4.120 0.000 0.000 0.251 95 V C 1.117 177.241 176.094 0.050 0.000 1.063 95 V CA 1.911 64.255 62.300 0.073 0.000 1.055 95 V CB -0.009 31.830 31.823 0.027 0.000 0.657 95 V HN 0.407 nan 8.190 nan 0.000 0.455 96 E N 0.463 120.684 120.200 0.036 0.000 2.368 96 E HA 0.165 4.515 4.350 0.000 0.000 0.188 96 E C 0.285 176.897 176.600 0.020 0.000 1.061 96 E CA 0.032 56.443 56.400 0.018 0.000 0.933 96 E CB -0.003 29.698 29.700 0.003 0.000 1.091 96 E HN 0.638 nan 8.360 nan 0.000 0.458 97 R N 0.531 121.056 120.500 0.041 0.000 2.670 97 R HA 0.331 4.671 4.340 0.000 0.000 0.289 97 R C 0.240 176.570 176.300 0.050 0.000 0.965 97 R CA -0.639 55.482 56.100 0.035 0.000 0.899 97 R CB 1.085 31.403 30.300 0.030 0.000 1.173 97 R HN -0.127 nan 8.270 nan 0.000 0.456 98 N N 2.982 121.702 118.700 0.034 0.000 3.059 98 N HA 0.000 4.740 4.740 0.000 0.000 0.321 98 N C -0.743 174.789 175.510 0.038 0.000 1.224 98 N CA 0.528 53.594 53.050 0.025 0.000 1.197 98 N CB 0.105 38.603 38.487 0.018 0.000 1.453 98 N HN 0.308 nan 8.380 nan 0.000 0.544 99 L N 1.694 122.953 121.223 0.059 0.000 2.255 99 L HA 0.290 4.630 4.340 0.000 0.000 0.289 99 L C 0.381 177.156 176.870 -0.158 0.000 1.046 99 L CA -0.856 54.031 54.840 0.078 0.000 0.816 99 L CB 0.757 43.001 42.059 0.309 0.000 1.197 99 L HN -0.151 nan 8.230 nan 0.000 0.427 100 K N 5.078 125.054 120.400 -0.706 0.000 2.448 100 K HA 0.069 4.389 4.320 0.000 0.000 0.278 100 K C -1.307 175.133 176.600 -0.266 0.000 1.009 100 K CA -1.093 54.850 56.287 -0.572 0.000 0.995 100 K CB 0.271 32.262 32.500 -0.849 0.000 0.917 100 K HN 0.284 nan 8.250 nan 0.000 0.481 101 P HA -0.252 nan 4.420 nan 0.000 0.220 101 P C 0.463 177.872 177.300 0.183 0.000 1.144 101 P CA 1.314 64.480 63.100 0.110 0.000 0.800 101 P CB 0.254 31.957 31.700 0.006 0.000 0.772 102 E N -0.301 119.921 120.200 0.036 0.000 2.274 102 E HA -0.133 4.217 4.350 0.000 0.000 0.194 102 E C 2.047 178.773 176.600 0.210 0.000 0.996 102 E CA 0.504 56.958 56.400 0.090 0.000 0.840 102 E CB -1.278 28.437 29.700 0.025 0.000 0.772 102 E HN 0.326 nan 8.360 nan 0.000 0.491 103 F N 0.480 120.452 119.950 0.036 0.000 2.120 103 F HA -0.207 4.320 4.527 0.000 0.000 0.300 103 F C 2.013 177.762 175.800 -0.085 0.000 1.095 103 F CA 0.854 58.802 58.000 -0.087 0.000 1.249 103 F CB -0.320 38.560 39.000 -0.200 0.000 0.995 103 F HN -0.037 nan 8.300 nan 0.000 0.480 104 F N 0.239 120.340 119.950 0.251 0.000 2.325 104 F HA -0.166 4.361 4.527 0.000 0.000 0.299 104 F C 1.992 177.903 175.800 0.185 0.000 1.090 104 F CA 0.885 58.984 58.000 0.166 0.000 1.392 104 F CB -0.680 38.340 39.000 0.034 0.000 1.053 104 F HN -0.084 nan 8.300 nan 0.000 0.521 105 D N 0.451 121.035 120.400 0.307 0.000 2.117 105 D HA -0.114 4.526 4.640 0.000 0.000 0.198 105 D C 2.393 178.809 176.300 0.193 0.000 0.982 105 D CA 1.199 55.325 54.000 0.209 0.000 0.828 105 D CB -0.411 40.482 40.800 0.155 0.000 0.967 105 D HN 0.248 nan 8.370 nan 0.000 0.464 106 I N 0.259 120.940 120.570 0.184 0.000 2.226 106 I HA -0.232 3.938 4.170 0.000 0.000 0.245 106 I C 2.249 178.512 176.117 0.244 0.000 1.100 106 I CA 0.643 62.052 61.300 0.182 0.000 1.374 106 I CB -0.247 37.790 38.000 0.062 0.000 1.057 106 I HN -0.109 nan 8.210 nan 0.000 0.413 107 F N 1.323 121.305 119.950 0.054 0.000 2.065 107 F HA -0.306 4.221 4.527 0.000 0.000 0.298 107 F C 2.270 178.081 175.800 0.020 0.000 1.112 107 F CA 1.754 59.734 58.000 -0.034 0.000 1.212 107 F CB -0.258 38.697 39.000 -0.074 0.000 0.975 107 F HN -0.034 nan 8.300 nan 0.000 0.476 108 L N 1.182 122.573 121.223 0.281 0.000 2.042 108 L HA -0.214 4.126 4.340 0.000 0.000 0.210 108 L C 2.456 179.357 176.870 0.051 0.000 1.076 108 L CA 1.961 56.897 54.840 0.160 0.000 0.749 108 L CB -1.129 41.026 42.059 0.160 0.000 0.893 108 L HN 0.193 nan 8.230 nan 0.000 0.432 109 K N -1.191 119.243 120.400 0.057 0.000 2.026 109 K HA -0.238 4.082 4.320 0.000 0.000 0.208 109 K C 2.079 178.595 176.600 -0.141 0.000 1.048 109 K CA 2.124 58.405 56.287 -0.010 0.000 0.929 109 K CB -0.240 32.218 32.500 -0.070 0.000 0.713 109 K HN 0.520 nan 8.250 nan 0.000 0.439 110 H N -0.046 118.959 119.070 -0.109 0.000 2.436 110 H HA -0.069 4.487 4.556 0.000 0.000 0.294 110 H C 1.724 176.888 175.328 -0.273 0.000 1.048 110 H CA 1.106 57.032 56.048 -0.205 0.000 1.353 110 H CB 0.065 29.645 29.762 -0.304 0.000 1.414 110 H HN 0.094 nan 8.280 nan 0.000 0.536 111 L N 0.529 121.583 121.223 -0.280 0.000 2.012 111 L HA -0.149 4.191 4.340 0.000 0.000 0.210 111 L C 1.725 178.496 176.870 -0.166 0.000 1.073 111 L CA 1.575 56.241 54.840 -0.290 0.000 0.748 111 L CB -0.543 41.329 42.059 -0.313 0.000 0.891 111 L HN 0.279 nan 8.230 nan 0.000 0.431 112 L N -1.321 119.868 121.223 -0.056 0.000 2.141 112 L HA -0.207 4.133 4.340 0.000 0.000 0.209 112 L C 2.663 179.465 176.870 -0.112 0.000 1.094 112 L CA 1.222 56.079 54.840 0.028 0.000 0.763 112 L CB -1.055 41.194 42.059 0.316 0.000 0.908 112 L HN 0.494 nan 8.230 nan 0.000 0.437 113 H N 0.721 119.710 119.070 -0.136 0.000 2.293 113 H HA -0.137 4.419 4.556 0.000 0.000 0.300 113 H C 2.234 177.409 175.328 -0.254 0.000 1.082 113 H CA 2.411 58.361 56.048 -0.164 0.000 1.308 113 H CB 0.148 29.824 29.762 -0.144 0.000 1.375 113 H HN 0.270 nan 8.280 nan 0.000 0.495 114 V N -0.418 119.429 119.914 -0.112 0.000 2.407 114 V HA -0.173 3.947 4.120 0.000 0.000 0.248 114 V C 2.827 178.742 176.094 -0.299 0.000 1.055 114 V CA 1.503 63.662 62.300 -0.235 0.000 1.049 114 V CB -1.094 30.465 31.823 -0.439 0.000 0.662 114 V HN 0.220 nan 8.190 nan 0.000 0.455 115 L N 1.285 122.278 121.223 -0.382 0.000 2.083 115 L HA 0.011 4.351 4.340 0.000 0.000 0.209 115 L C 2.861 179.219 176.870 -0.853 0.000 1.083 115 L CA 1.704 56.217 54.840 -0.546 0.000 0.752 115 L CB -1.155 40.399 42.059 -0.841 0.000 0.899 115 L HN 0.506 nan 8.230 nan 0.000 0.433 116 G N -0.608 107.562 108.800 -1.050 0.000 2.422 116 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 116 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 116 G C 1.173 175.842 174.900 -0.386 0.000 1.146 116 G CA 0.802 45.433 45.100 -0.783 0.000 0.769 116 G HN 0.292 nan 8.290 nan 0.000 0.547 117 D N 0.280 120.475 120.400 -0.342 0.000 2.097 117 D HA -0.054 4.586 4.640 0.000 0.000 0.195 117 D C 2.693 178.913 176.300 -0.133 0.000 0.989 117 D CA 0.559 54.435 54.000 -0.207 0.000 0.827 117 D CB -0.106 40.591 40.800 -0.171 0.000 0.966 117 D HN 0.078 nan 8.370 nan 0.000 0.456 118 R N 0.173 120.599 120.500 -0.123 0.000 2.075 118 R HA 0.034 4.374 4.340 0.000 0.000 0.232 118 R C 2.438 178.724 176.300 -0.024 0.000 1.126 118 R CA 0.477 56.553 56.100 -0.040 0.000 0.963 118 R CB -0.545 29.772 30.300 0.028 0.000 0.858 118 R HN 0.295 nan 8.270 nan 0.000 0.435 119 L N -1.028 120.165 121.223 -0.049 0.000 2.408 119 L HA 0.179 4.519 4.340 0.000 0.000 0.215 119 L C 1.247 178.161 176.870 0.073 0.000 1.081 119 L CA 0.471 55.347 54.840 0.060 0.000 0.840 119 L CB -0.142 42.007 42.059 0.150 0.000 1.002 119 L HN 0.347 nan 8.230 nan 0.000 0.468 120 G N 0.694 109.490 108.800 -0.007 0.000 2.542 120 G HA2 -0.384 3.576 3.960 0.000 0.000 0.235 120 G HA3 -0.384 3.576 3.960 0.000 0.000 0.235 120 G C 0.687 175.593 174.900 0.009 0.000 1.286 120 G CA 0.227 45.306 45.100 -0.034 0.000 0.904 120 G HN 0.244 nan 8.290 nan 0.000 0.577 121 T N -2.475 112.025 114.554 -0.091 0.000 3.098 121 T HA -0.017 4.333 4.350 0.000 0.000 0.266 121 T C 1.682 176.407 174.700 0.041 0.000 1.145 121 T CA 2.142 64.210 62.100 -0.054 0.000 1.092 121 T CB -0.313 68.479 68.868 -0.126 0.000 0.908 121 T HN 0.660 nan 8.240 nan 0.000 0.526 122 H N -0.240 118.913 119.070 0.138 0.000 2.535 122 H HA 0.270 4.826 4.556 0.000 0.000 0.273 122 H C 0.351 175.819 175.328 0.234 0.000 0.983 122 H CA -0.917 55.222 56.048 0.153 0.000 1.238 122 H CB -0.587 29.255 29.762 0.134 0.000 1.412 122 H HN 0.470 nan 8.280 nan 0.000 0.562 123 F N 3.372 123.446 119.950 0.206 0.000 2.514 123 F HA -0.086 4.441 4.527 0.000 0.000 0.399 123 F C 0.693 176.656 175.800 0.271 0.000 1.011 123 F CA -0.593 57.528 58.000 0.201 0.000 1.109 123 F CB 0.198 39.258 39.000 0.100 0.000 0.980 123 F HN -0.084 nan 8.300 nan 0.000 0.538 124 D N 7.092 127.510 120.400 0.030 0.000 2.608 124 D HA -0.083 4.557 4.640 0.000 0.000 0.224 124 D C 1.348 177.503 176.300 -0.242 0.000 1.123 124 D CA 0.014 54.000 54.000 -0.023 0.000 1.030 124 D CB -0.672 40.181 40.800 0.088 0.000 1.093 124 D HN 0.621 nan 8.370 nan 0.000 0.497 125 F N 1.922 121.447 119.950 -0.709 0.000 2.087 125 F HA -0.224 4.303 4.527 0.000 0.000 0.299 125 F C 2.095 177.810 175.800 -0.140 0.000 1.100 125 F CA 2.280 59.909 58.000 -0.619 0.000 1.226 125 F CB -0.104 38.722 39.000 -0.289 0.000 0.983 125 F HN 0.326 nan 8.300 nan 0.000 0.479 126 G N -0.583 108.257 108.800 0.066 0.000 2.459 126 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 126 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 126 G C 1.796 176.681 174.900 -0.025 0.000 1.183 126 G CA 0.989 46.111 45.100 0.037 0.000 0.776 126 G HN 0.646 nan 8.290 nan 0.000 0.552 127 A N 0.078 122.877 122.820 -0.036 0.000 1.883 127 A HA -0.062 4.258 4.320 0.000 0.000 0.217 127 A C 2.203 179.710 177.584 -0.128 0.000 1.186 127 A CA 1.615 53.598 52.037 -0.089 0.000 0.624 127 A CB -0.793 18.137 19.000 -0.116 0.000 0.822 127 A HN 0.502 nan 8.150 nan 0.000 0.444 128 W N -1.067 120.117 121.300 -0.193 0.000 2.335 128 W HA -0.170 4.490 4.660 0.000 0.000 0.311 128 W C 2.389 178.804 176.519 -0.172 0.000 1.213 128 W CA 1.866 59.120 57.345 -0.151 0.000 1.274 128 W CB -0.707 28.679 29.460 -0.123 0.000 1.148 128 W HN 0.630 nan 8.180 nan 0.000 0.498 129 H N 0.218 119.216 119.070 -0.120 0.000 2.290 129 H HA -0.184 4.372 4.556 0.000 0.000 0.298 129 H C 1.823 177.090 175.328 -0.101 0.000 1.087 129 H CA 2.527 58.452 56.048 -0.205 0.000 1.291 129 H CB -0.421 29.083 29.762 -0.431 0.000 1.369 129 H HN -0.101 nan 8.280 nan 0.000 0.492 130 D N -0.562 119.836 120.400 -0.004 0.000 2.108 130 D HA -0.220 4.420 4.640 0.000 0.000 0.190 130 D C 2.578 178.820 176.300 -0.097 0.000 0.995 130 D CA 1.571 55.548 54.000 -0.038 0.000 0.834 130 D CB -1.072 39.708 40.800 -0.035 0.000 0.967 130 D HN 0.379 nan 8.370 nan 0.000 0.446 131 c N 0.106 118.632 118.600 -0.122 0.000 2.413 131 c HA -0.097 4.473 4.570 0.000 0.000 0.276 131 c C 2.867 176.870 174.090 -0.146 0.000 1.236 131 c CA 0.596 56.828 56.329 -0.161 0.000 1.735 131 c CB -0.729 41.624 42.510 -0.260 0.000 2.031 131 c HN 0.158 nan 8.230 nan 0.000 0.474 132 V N 0.102 119.950 119.914 -0.110 0.000 2.951 132 V HA -0.093 4.027 4.120 0.000 0.000 0.255 132 V C 2.153 178.199 176.094 -0.080 0.000 1.088 132 V CA 1.807 64.071 62.300 -0.060 0.000 1.109 132 V CB -0.638 31.238 31.823 0.088 0.000 0.724 132 V HN 0.504 nan 8.190 nan 0.000 0.471 133 D N 0.181 120.494 120.400 -0.144 0.000 2.106 133 D HA -0.252 4.388 4.640 0.000 0.000 0.191 133 D C 2.207 178.443 176.300 -0.106 0.000 0.997 133 D CA 1.850 55.754 54.000 -0.160 0.000 0.834 133 D CB -0.077 40.594 40.800 -0.215 0.000 0.956 133 D HN 0.536 nan 8.370 nan 0.000 0.448 134 Q N 0.060 119.799 119.800 -0.101 0.000 2.096 134 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 134 Q C 2.514 178.455 176.000 -0.098 0.000 0.993 134 Q CA 1.493 57.241 55.803 -0.092 0.000 0.862 134 Q CB -0.230 28.454 28.738 -0.089 0.000 0.915 134 Q HN 0.358 nan 8.270 nan 0.000 0.416 135 I N 0.051 120.561 120.570 -0.100 0.000 2.142 135 I HA -0.304 3.866 4.170 0.000 0.000 0.240 135 I C 2.285 178.331 176.117 -0.118 0.000 1.078 135 I CA 0.858 62.096 61.300 -0.103 0.000 1.343 135 I CB -0.266 37.675 38.000 -0.099 0.000 1.046 135 I HN 0.243 nan 8.210 nan 0.000 0.405 136 I N 0.966 121.482 120.570 -0.090 0.000 2.151 136 I HA -0.363 3.807 4.170 0.000 0.000 0.243 136 I C 2.052 178.048 176.117 -0.202 0.000 1.080 136 I CA 1.841 63.082 61.300 -0.099 0.000 1.339 136 I CB -0.528 37.478 38.000 0.011 0.000 1.039 136 I HN 0.235 nan 8.210 nan 0.000 0.409 137 D N 0.014 120.325 120.400 -0.149 0.000 2.144 137 D HA -0.123 4.517 4.640 0.000 0.000 0.199 137 D C 2.256 178.446 176.300 -0.182 0.000 0.984 137 D CA 1.484 55.392 54.000 -0.153 0.000 0.834 137 D CB -0.632 40.106 40.800 -0.103 0.000 0.955 137 D HN 0.454 nan 8.370 nan 0.000 0.465 138 G N 0.214 108.914 108.800 -0.166 0.000 2.443 138 G HA2 -0.143 3.817 3.960 0.000 0.000 0.219 138 G HA3 -0.143 3.817 3.960 0.000 0.000 0.219 138 G C 1.680 176.457 174.900 -0.205 0.000 1.131 138 G CA 0.263 45.271 45.100 -0.153 0.000 0.775 138 G HN 0.287 nan 8.290 nan 0.000 0.547 139 I N -0.714 119.663 120.570 -0.322 0.000 2.927 139 I HA 0.168 4.338 4.170 0.000 0.000 0.268 139 I C 1.582 177.291 176.117 -0.679 0.000 1.153 139 I CA -0.183 60.847 61.300 -0.451 0.000 1.459 139 I CB 0.008 37.691 38.000 -0.528 0.000 1.149 139 I HN -0.046 nan 8.210 nan 0.000 0.443 140 K N 0.000 119.894 120.400 -0.843 0.000 2.780 140 K HA 0.000 4.320 4.320 0.000 0.000 0.191 140 K CA 0.000 55.783 56.287 -0.840 0.000 0.838 140 K CB 0.000 32.218 32.500 -0.470 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543