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 2z4l_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE 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 0.000 176.202 176.300 -0.163 0.000 1.140 1 M CA 0.000 55.149 55.300 -0.252 0.000 0.988 1 M CB 0.000 32.254 32.600 -0.576 0.000 1.302 2 R N 1.579 122.037 120.500 -0.070 0.000 4.000 2 R HA -0.143 4.197 4.340 0.000 0.000 0.362 2 R C -1.000 175.366 176.300 0.111 0.000 1.183 2 R CA 1.025 57.135 56.100 0.017 0.000 1.011 2 R CB -1.742 28.573 30.300 0.025 0.000 1.501 2 R HN 0.609 nan 8.270 nan 0.000 0.553 3 H N 1.968 121.036 119.070 -0.004 0.000 3.187 3 H HA 0.051 4.607 4.556 0.000 0.000 0.286 3 H C 1.088 176.412 175.328 -0.006 0.000 0.944 3 H CA 1.165 57.211 56.048 -0.005 0.000 1.429 3 H CB 0.352 30.112 29.762 -0.004 0.000 1.483 3 H HN 0.147 nan 8.280 nan 0.000 0.555 4 R N 0.773 121.324 120.500 0.085 0.000 3.954 4 R HA -0.200 4.140 4.340 0.000 0.000 0.422 4 R C -0.312 176.005 176.300 0.028 0.000 1.091 4 R CA 0.670 56.789 56.100 0.032 0.000 1.168 4 R CB -1.379 28.934 30.300 0.022 0.000 1.752 4 R HN 0.552 nan 8.270 nan 0.000 0.547 5 K N 1.429 121.852 120.400 0.038 0.000 2.258 5 K HA 0.261 4.581 4.320 0.000 0.000 0.284 5 K C 0.610 177.215 176.600 0.008 0.000 1.051 5 K CA 0.078 56.377 56.287 0.020 0.000 0.923 5 K CB 1.536 34.049 32.500 0.021 0.000 1.046 5 K HN 0.087 nan 8.250 nan 0.000 0.474 6 S N 2.030 117.727 115.700 -0.004 0.000 2.730 6 S HA 0.720 5.190 4.470 0.000 0.000 0.284 6 S C -0.094 174.492 174.600 -0.023 0.000 1.153 6 S CA 0.296 58.487 58.200 -0.014 0.000 0.995 6 S CB 0.980 64.168 63.200 -0.021 0.000 1.058 6 S HN 0.888 nan 8.310 nan 0.000 0.552 7 G N 1.382 110.161 108.800 -0.035 0.000 2.777 7 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 7 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 7 G C -0.753 174.126 174.900 -0.034 0.000 1.177 7 G CA -0.464 44.605 45.100 -0.052 0.000 0.775 7 G HN 0.847 nan 8.290 nan 0.000 0.613 8 R N 1.068 121.543 120.500 -0.041 0.000 2.532 8 R HA 0.571 4.911 4.340 0.000 0.000 0.295 8 R C 1.412 177.723 176.300 0.019 0.000 0.968 8 R CA -0.229 55.871 56.100 0.000 0.000 0.916 8 R CB 0.877 31.192 30.300 0.024 0.000 1.124 8 R HN 0.789 nan 8.270 nan 0.000 0.463 9 Q N 4.966 124.790 119.800 0.040 0.000 2.282 9 Q HA 0.083 4.423 4.340 0.000 0.000 0.206 9 Q C 0.639 176.696 176.000 0.095 0.000 0.878 9 Q CA -0.030 55.809 55.803 0.060 0.000 0.944 9 Q CB 0.332 29.095 28.738 0.042 0.000 1.100 9 Q HN 0.613 nan 8.270 nan 0.000 0.509 10 L N 0.551 121.835 121.223 0.102 0.000 3.833 10 L HA -0.428 3.912 4.340 0.000 0.000 0.053 10 L C 0.051 176.965 176.870 0.073 0.000 4.081 10 L CA 2.463 57.362 54.840 0.098 0.000 0.971 10 L CB -1.701 40.437 42.059 0.132 0.000 3.354 10 L HN 0.814 nan 8.230 nan 0.000 0.800 11 N N -1.219 117.536 118.700 0.092 0.000 3.054 11 N HA 0.307 5.047 4.740 0.000 0.000 0.182 11 N C -0.713 174.855 175.510 0.098 0.000 1.267 11 N CA -0.147 52.948 53.050 0.075 0.000 1.495 11 N CB 0.716 39.235 38.487 0.054 0.000 1.612 11 N HN 0.367 nan 8.380 nan 0.000 0.625 12 R N 0.271 120.837 120.500 0.110 0.000 2.832 12 R HA 0.162 4.502 4.340 0.000 0.000 0.283 12 R C -1.435 174.925 176.300 0.099 0.000 0.998 12 R CA -0.671 55.493 56.100 0.105 0.000 0.843 12 R CB 0.177 30.599 30.300 0.205 0.000 1.332 12 R HN 0.319 nan 8.270 nan 0.000 0.490 13 N N -0.445 118.298 118.700 0.072 0.000 2.267 13 N HA -0.004 4.736 4.740 0.000 0.000 0.226 13 N C 0.248 175.813 175.510 0.091 0.000 1.314 13 N CA 0.371 53.458 53.050 0.063 0.000 0.887 13 N CB 0.338 38.847 38.487 0.037 0.000 1.120 13 N HN 0.459 nan 8.380 nan 0.000 0.440 14 S N -1.134 114.603 115.700 0.062 0.000 2.595 14 S HA -0.097 4.373 4.470 0.000 0.000 0.235 14 S C 1.548 176.190 174.600 0.069 0.000 0.974 14 S CA 0.731 58.965 58.200 0.057 0.000 0.942 14 S CB -0.665 62.553 63.200 0.029 0.000 0.766 14 S HN 0.624 nan 8.310 nan 0.000 0.536 15 S N -0.130 115.621 115.700 0.086 0.000 2.371 15 S HA -0.013 4.458 4.470 0.000 0.000 0.219 15 S C 1.715 176.409 174.600 0.156 0.000 1.040 15 S CA 0.661 58.916 58.200 0.091 0.000 0.958 15 S CB -0.685 62.554 63.200 0.065 0.000 0.860 15 S HN 0.802 nan 8.310 nan 0.000 0.487 16 H N 1.056 120.155 119.070 0.049 0.000 2.290 16 H HA 0.051 4.607 4.556 0.000 0.000 0.298 16 H C 0.776 176.177 175.328 0.122 0.000 1.087 16 H CA 1.080 57.163 56.048 0.058 0.000 1.291 16 H CB 0.005 29.793 29.762 0.042 0.000 1.369 16 H HN 0.293 nan 8.280 nan 0.000 0.492 17 R N 1.133 121.767 120.500 0.224 0.000 5.015 17 R HA -0.037 4.303 4.340 0.000 0.000 0.181 17 R C 0.524 176.941 176.300 0.195 0.000 2.160 17 R CA 0.189 56.472 56.100 0.305 0.000 1.752 17 R CB 0.181 30.614 30.300 0.221 0.000 1.324 17 R HN 0.517 nan 8.270 nan 0.000 0.820 18 Q N -1.862 118.045 119.800 0.179 0.000 2.010 18 Q HA 0.143 4.483 4.340 0.000 0.000 0.215 18 Q C 0.868 176.933 176.000 0.109 0.000 0.697 18 Q CA 0.648 56.517 55.803 0.109 0.000 0.855 18 Q CB 0.846 29.626 28.738 0.071 0.000 1.235 18 Q HN 0.403 nan 8.270 nan 0.000 0.442 19 A N 0.754 123.632 122.820 0.097 0.000 1.988 19 A HA 0.069 4.389 4.320 0.000 0.000 0.201 19 A C 1.813 179.392 177.584 -0.008 0.000 1.410 19 A CA 0.747 52.819 52.037 0.058 0.000 0.832 19 A CB -0.375 18.668 19.000 0.072 0.000 0.981 19 A HN 0.262 nan 8.150 nan 0.000 0.492 20 M N -2.240 117.275 119.600 -0.141 0.000 2.748 20 M HA 0.250 4.730 4.480 0.000 0.000 0.241 20 M C 0.441 176.494 176.300 -0.412 0.000 1.080 20 M CA 1.656 56.748 55.300 -0.348 0.000 1.068 20 M CB -0.409 31.728 32.600 -0.772 0.000 1.536 20 M HN 0.164 nan 8.290 nan 0.000 0.540 21 F N -1.019 118.866 119.950 -0.108 0.000 2.699 21 F HA 0.386 4.914 4.527 0.000 0.000 0.295 21 F C 2.360 178.137 175.800 -0.038 0.000 1.052 21 F CA -0.132 57.825 58.000 -0.071 0.000 1.239 21 F CB -0.052 38.909 39.000 -0.064 0.000 1.018 21 F HN 0.101 nan 8.300 nan 0.000 0.627 22 R N 0.497 121.085 120.500 0.148 0.000 2.062 22 R HA -0.057 4.283 4.340 0.000 0.000 0.226 22 R C 1.654 177.990 176.300 0.061 0.000 1.125 22 R CA 1.382 57.538 56.100 0.094 0.000 0.966 22 R CB -0.169 30.174 30.300 0.072 0.000 0.861 22 R HN 0.091 nan 8.270 nan 0.000 0.433 23 N N 0.929 119.649 118.700 0.034 0.000 2.205 23 N HA -0.223 4.517 4.740 0.000 0.000 0.186 23 N C 1.648 177.166 175.510 0.012 0.000 1.015 23 N CA 1.621 54.683 53.050 0.020 0.000 0.862 23 N CB -0.197 38.289 38.487 -0.001 0.000 0.986 23 N HN 0.366 nan 8.380 nan 0.000 0.429 24 M N 0.435 120.032 119.600 -0.006 0.000 2.134 24 M HA 0.001 4.481 4.480 0.000 0.000 0.262 24 M C 2.002 178.322 176.300 0.033 0.000 1.076 24 M CA 1.287 56.578 55.300 -0.015 0.000 1.143 24 M CB -0.077 32.483 32.600 -0.067 0.000 1.346 24 M HN 0.098 nan 8.290 nan 0.000 0.421 25 A N 0.645 123.503 122.820 0.064 0.000 1.884 25 A HA -0.170 4.150 4.320 0.000 0.000 0.219 25 A C 2.328 179.951 177.584 0.065 0.000 1.197 25 A CA 2.308 54.389 52.037 0.073 0.000 0.637 25 A CB -2.027 17.022 19.000 0.081 0.000 0.827 25 A HN 0.685 nan 8.150 nan 0.000 0.450 26 G N -1.206 107.632 108.800 0.063 0.000 2.469 26 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 26 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 26 G C 1.944 176.894 174.900 0.083 0.000 1.150 26 G CA 1.711 46.850 45.100 0.065 0.000 0.763 26 G HN 0.628 nan 8.290 nan 0.000 0.561 27 S N -0.171 115.581 115.700 0.087 0.000 2.370 27 S HA -0.086 4.384 4.470 0.000 0.000 0.226 27 S C 2.257 176.963 174.600 0.178 0.000 1.033 27 S CA 1.268 59.547 58.200 0.132 0.000 1.011 27 S CB -0.326 62.897 63.200 0.037 0.000 0.852 27 S HN 0.243 nan 8.310 nan 0.000 0.457 28 L N 2.002 123.288 121.223 0.104 0.000 2.012 28 L HA -0.053 4.287 4.340 0.000 0.000 0.210 28 L C 2.291 179.232 176.870 0.119 0.000 1.073 28 L CA 1.960 56.864 54.840 0.107 0.000 0.748 28 L CB -1.409 40.697 42.059 0.080 0.000 0.891 28 L HN 0.280 nan 8.230 nan 0.000 0.431 29 V N 0.506 120.474 119.914 0.089 0.000 2.546 29 V HA -0.284 3.836 4.120 0.000 0.000 0.254 29 V C 2.702 178.824 176.094 0.048 0.000 1.076 29 V CA 1.675 64.010 62.300 0.058 0.000 1.087 29 V CB -0.675 31.163 31.823 0.026 0.000 0.674 29 V HN 0.480 nan 8.190 nan 0.000 0.470 30 R N -0.403 120.145 120.500 0.080 0.000 2.036 30 R HA 0.008 4.348 4.340 0.000 0.000 0.216 30 R C 2.283 178.560 176.300 -0.038 0.000 1.241 30 R CA 1.365 57.458 56.100 -0.012 0.000 0.964 30 R CB -0.565 29.699 30.300 -0.059 0.000 0.828 30 R HN 0.525 nan 8.270 nan 0.000 0.468 31 H N 1.161 120.246 119.070 0.024 0.000 2.521 31 H HA 0.009 4.565 4.556 0.000 0.000 0.286 31 H C 0.163 175.515 175.328 0.040 0.000 1.034 31 H CA 1.071 57.137 56.048 0.030 0.000 1.278 31 H CB -0.258 29.524 29.762 0.034 0.000 1.386 31 H HN 0.424 nan 8.280 nan 0.000 0.567 32 E N -1.442 118.863 120.200 0.175 0.000 3.547 32 E HA -0.224 4.126 4.350 0.000 0.000 0.300 32 E C -0.657 176.025 176.600 0.136 0.000 0.857 32 E CA 0.932 57.412 56.400 0.134 0.000 1.039 32 E CB -2.123 27.638 29.700 0.102 0.000 1.524 32 E HN 0.564 nan 8.360 nan 0.000 0.457 33 I N -2.024 118.637 120.570 0.151 0.000 2.722 33 I HA 0.620 4.790 4.170 0.000 0.000 0.292 33 I C -0.577 175.606 176.117 0.111 0.000 1.267 33 I CA -1.006 60.382 61.300 0.146 0.000 1.036 33 I CB 1.611 39.704 38.000 0.154 0.000 1.281 33 I HN -0.009 nan 8.210 nan 0.000 0.423 34 I N 3.536 124.167 120.570 0.101 0.000 2.913 34 I HA 0.503 4.673 4.170 0.000 0.000 0.302 34 I C -1.063 174.984 176.117 -0.116 0.000 1.246 34 I CA -0.945 60.347 61.300 -0.013 0.000 1.010 34 I CB 2.733 40.704 38.000 -0.049 0.000 1.259 34 I HN 0.565 nan 8.210 nan 0.000 0.434 35 K N 2.031 122.279 120.400 -0.253 0.000 2.682 35 K HA 0.446 4.766 4.320 0.000 0.000 0.189 35 K C -0.359 176.065 176.600 -0.294 0.000 1.062 35 K CA -0.456 55.538 56.287 -0.487 0.000 0.997 35 K CB 1.260 33.371 32.500 -0.649 0.000 1.405 35 K HN 0.491 nan 8.250 nan 0.000 0.588 36 T N -0.095 114.326 114.554 -0.221 0.000 2.898 36 T HA 0.323 4.673 4.350 0.000 0.000 0.283 36 T C -0.140 174.466 174.700 -0.158 0.000 1.059 36 T CA -0.468 61.531 62.100 -0.170 0.000 0.958 36 T CB 0.627 69.409 68.868 -0.143 0.000 1.594 36 T HN 0.431 nan 8.240 nan 0.000 0.598 37 T N 2.511 116.986 114.554 -0.132 0.000 2.897 37 T HA 0.227 4.577 4.350 0.000 0.000 0.294 37 T C 1.393 176.039 174.700 -0.089 0.000 1.004 37 T CA -0.424 61.609 62.100 -0.112 0.000 1.106 37 T CB 1.081 69.891 68.868 -0.096 0.000 0.949 37 T HN 0.530 nan 8.240 nan 0.000 0.520 38 L N 4.822 125.991 121.223 -0.090 0.000 1.991 38 L HA -0.071 4.269 4.340 0.000 0.000 0.221 38 L C -0.977 175.874 176.870 -0.031 0.000 1.079 38 L CA 2.348 57.148 54.840 -0.067 0.000 0.778 38 L CB -1.477 40.534 42.059 -0.080 0.000 0.893 38 L HN 0.483 nan 8.230 nan 0.000 0.437 39 P HA -0.171 nan 4.420 nan 0.000 0.215 39 P C 1.125 178.462 177.300 0.060 0.000 1.157 39 P CA 1.723 64.833 63.100 0.017 0.000 0.863 39 P CB -0.143 31.567 31.700 0.016 0.000 0.787 40 K N -0.975 119.436 120.400 0.017 0.000 2.585 40 K HA -0.011 4.309 4.320 0.000 0.000 0.194 40 K C 1.611 178.244 176.600 0.055 0.000 1.037 40 K CA 0.935 57.221 56.287 -0.001 0.000 0.964 40 K CB -0.241 32.156 32.500 -0.172 0.000 0.787 40 K HN 0.138 nan 8.250 nan 0.000 0.488 41 A N 1.349 124.194 122.820 0.041 0.000 2.010 41 A HA -0.004 4.316 4.320 0.000 0.000 0.210 41 A C 1.591 179.208 177.584 0.056 0.000 1.479 41 A CA 0.151 52.212 52.037 0.039 0.000 0.748 41 A CB -0.045 18.953 19.000 -0.003 0.000 1.125 41 A HN 0.065 nan 8.150 nan 0.000 0.522 42 K N 0.376 120.796 120.400 0.033 0.000 2.228 42 K HA -0.189 4.131 4.320 0.000 0.000 0.205 42 K C 1.652 178.267 176.600 0.025 0.000 1.045 42 K CA 1.555 57.853 56.287 0.018 0.000 0.931 42 K CB -0.083 32.420 32.500 0.006 0.000 0.727 42 K HN 0.453 nan 8.250 nan 0.000 0.458 43 E N 0.796 121.038 120.200 0.070 0.000 2.042 43 E HA -0.093 4.257 4.350 0.000 0.000 0.189 43 E C 2.057 178.689 176.600 0.055 0.000 0.974 43 E CA 0.400 56.826 56.400 0.043 0.000 0.806 43 E CB -0.301 29.471 29.700 0.120 0.000 0.769 43 E HN 0.121 nan 8.360 nan 0.000 0.451 44 L N 2.256 123.613 121.223 0.224 0.000 2.103 44 L HA -0.259 4.081 4.340 0.000 0.000 0.215 44 L C 2.445 179.363 176.870 0.081 0.000 1.080 44 L CA 1.869 56.834 54.840 0.210 0.000 0.764 44 L CB -0.495 41.669 42.059 0.174 0.000 0.890 44 L HN 0.033 nan 8.230 nan 0.000 0.435 45 R N 0.545 121.073 120.500 0.046 0.000 2.132 45 R HA -0.201 4.139 4.340 0.000 0.000 0.233 45 R C 1.327 177.623 176.300 -0.007 0.000 1.125 45 R CA 2.102 58.209 56.100 0.011 0.000 0.914 45 R CB -0.458 29.837 30.300 -0.009 0.000 0.845 45 R HN 0.547 nan 8.270 nan 0.000 0.431 46 R N 0.934 121.415 120.500 -0.031 0.000 4.886 46 R HA 0.036 4.376 4.340 0.000 0.000 0.181 46 R C 0.088 176.357 176.300 -0.051 0.000 1.989 46 R CA 0.087 56.160 56.100 -0.045 0.000 1.623 46 R CB 0.285 30.547 30.300 -0.063 0.000 1.383 46 R HN 0.208 nan 8.270 nan 0.000 0.847 47 V N -1.095 118.809 119.914 -0.017 0.000 3.744 47 V HA -0.077 4.043 4.120 0.000 0.000 0.183 47 V C 1.731 177.840 176.094 0.024 0.000 1.397 47 V CA 0.106 62.400 62.300 -0.010 0.000 1.244 47 V CB 0.244 32.067 31.823 0.000 0.000 1.227 47 V HN 0.192 nan 8.190 nan 0.000 0.569 48 V N 0.581 120.521 119.914 0.044 0.000 2.302 48 V HA -0.115 4.005 4.120 0.000 0.000 0.243 48 V C 2.361 178.502 176.094 0.077 0.000 1.036 48 V CA 2.191 64.523 62.300 0.053 0.000 1.020 48 V CB -0.668 31.193 31.823 0.063 0.000 0.657 48 V HN 0.563 nan 8.190 nan 0.000 0.453 49 E N 0.441 120.710 120.200 0.115 0.000 2.108 49 E HA -0.265 4.085 4.350 0.000 0.000 0.203 49 E C -0.136 176.604 176.600 0.233 0.000 1.022 49 E CA 2.161 58.716 56.400 0.258 0.000 0.823 49 E CB -1.423 28.314 29.700 0.062 0.000 0.744 49 E HN 0.529 nan 8.360 nan 0.000 0.456 50 P HA -0.143 nan 4.420 nan 0.000 0.216 50 P C 1.492 178.834 177.300 0.070 0.000 1.153 50 P CA 0.828 63.978 63.100 0.083 0.000 0.848 50 P CB 0.030 31.753 31.700 0.038 0.000 0.787 51 L N -0.941 120.307 121.223 0.042 0.000 2.012 51 L HA -0.172 4.168 4.340 0.000 0.000 0.210 51 L C 2.334 179.176 176.870 -0.046 0.000 1.073 51 L CA 1.772 56.615 54.840 0.005 0.000 0.748 51 L CB -1.096 40.958 42.059 -0.008 0.000 0.891 51 L HN -0.094 nan 8.230 nan 0.000 0.431 52 I N -1.445 119.086 120.570 -0.065 0.000 2.226 52 I HA -0.339 3.831 4.170 0.000 0.000 0.245 52 I C 2.201 178.222 176.117 -0.160 0.000 1.100 52 I CA 1.638 62.820 61.300 -0.196 0.000 1.374 52 I CB -0.544 37.184 38.000 -0.453 0.000 1.057 52 I HN 0.305 nan 8.210 nan 0.000 0.413 53 T N 1.318 115.871 114.554 -0.001 0.000 2.720 53 T HA -0.211 4.139 4.350 0.000 0.000 0.268 53 T C 1.831 176.578 174.700 0.078 0.000 1.037 53 T CA 1.450 63.610 62.100 0.100 0.000 1.144 53 T CB -0.404 68.570 68.868 0.176 0.000 0.864 53 T HN 0.229 nan 8.240 nan 0.000 0.444 54 L N 1.447 122.715 121.223 0.075 0.000 2.201 54 L HA 0.197 4.537 4.340 0.000 0.000 0.212 54 L C 2.479 179.476 176.870 0.211 0.000 1.105 54 L CA 1.547 56.464 54.840 0.127 0.000 0.775 54 L CB -0.984 41.149 42.059 0.123 0.000 0.913 54 L HN 0.201 nan 8.230 nan 0.000 0.440 55 A N -0.485 122.366 122.820 0.050 0.000 1.969 55 A HA -0.189 4.131 4.320 0.000 0.000 0.218 55 A C 2.257 179.970 177.584 0.216 0.000 1.169 55 A CA 1.552 53.562 52.037 -0.044 0.000 0.635 55 A CB -0.475 18.308 19.000 -0.362 0.000 0.810 55 A HN 0.522 nan 8.150 nan 0.000 0.445 56 K N -0.359 120.109 120.400 0.113 0.000 2.077 56 K HA -0.126 4.194 4.320 0.000 0.000 0.213 56 K C 0.173 176.861 176.600 0.147 0.000 1.051 56 K CA 1.518 57.871 56.287 0.109 0.000 0.929 56 K CB -0.470 32.082 32.500 0.087 0.000 0.715 56 K HN 0.447 nan 8.250 nan 0.000 0.451 57 T N 0.956 115.609 114.554 0.166 0.000 2.875 57 T HA 0.106 4.456 4.350 0.000 0.000 0.284 57 T C -0.003 174.738 174.700 0.067 0.000 0.995 57 T CA -0.779 61.383 62.100 0.104 0.000 1.060 57 T CB 1.729 70.637 68.868 0.067 0.000 0.967 57 T HN 0.041 nan 8.240 nan 0.000 0.476 58 D N 0.866 121.233 120.400 -0.056 0.000 2.358 58 D HA 0.451 5.091 4.640 0.000 0.000 0.287 58 D C -0.005 176.128 176.300 -0.279 0.000 1.181 58 D CA 0.048 53.886 54.000 -0.270 0.000 1.103 58 D CB 0.503 41.205 40.800 -0.164 0.000 1.168 58 D HN 0.645 nan 8.370 nan 0.000 0.552 59 S N -1.677 113.871 115.700 -0.252 0.000 2.968 59 S HA -0.135 4.335 4.470 0.000 0.000 0.857 59 S C 0.938 175.419 174.600 -0.199 0.000 0.949 59 S CA 0.215 58.310 58.200 -0.175 0.000 1.383 59 S CB -1.003 62.133 63.200 -0.107 0.000 0.988 59 S HN 0.256 nan 8.310 nan 0.000 0.236 60 V N 5.231 125.063 119.914 -0.137 0.000 2.636 60 V HA -0.260 3.860 4.120 0.000 0.000 0.258 60 V C 2.711 178.764 176.094 -0.069 0.000 1.092 60 V CA 2.896 65.135 62.300 -0.102 0.000 1.110 60 V CB -1.978 29.811 31.823 -0.056 0.000 0.685 60 V HN 1.137 nan 8.190 nan 0.000 0.481 61 A N 1.312 124.093 122.820 -0.066 0.000 1.821 61 A HA -0.165 4.155 4.320 0.000 0.000 0.215 61 A C 1.580 179.151 177.584 -0.021 0.000 1.216 61 A CA 1.620 53.640 52.037 -0.030 0.000 0.615 61 A CB -0.728 18.257 19.000 -0.025 0.000 0.862 61 A HN 0.611 nan 8.150 nan 0.000 0.450 62 N N -0.129 118.546 118.700 -0.042 0.000 2.715 62 N HA 0.065 4.805 4.740 0.000 0.000 0.254 62 N C 0.742 176.216 175.510 -0.059 0.000 1.306 62 N CA 0.449 53.506 53.050 0.011 0.000 0.956 62 N CB 0.407 38.914 38.487 0.034 0.000 1.296 62 N HN 0.469 nan 8.380 nan 0.000 0.512 63 R N 0.463 120.930 120.500 -0.054 0.000 3.609 63 R HA 0.257 4.597 4.340 0.000 0.000 0.149 63 R C 1.858 178.242 176.300 0.140 0.000 0.948 63 R CA 0.124 56.182 56.100 -0.071 0.000 1.014 63 R CB 0.106 30.282 30.300 -0.208 0.000 1.404 63 R HN -0.080 nan 8.270 nan 0.000 0.493 64 R N 0.855 121.422 120.500 0.111 0.000 2.103 64 R HA -0.146 4.194 4.340 0.000 0.000 0.242 64 R C 2.127 178.551 176.300 0.207 0.000 1.142 64 R CA 1.871 58.093 56.100 0.203 0.000 0.960 64 R CB -0.697 29.680 30.300 0.128 0.000 0.858 64 R HN 0.193 nan 8.270 nan 0.000 0.439 65 L N 0.642 121.948 121.223 0.139 0.000 2.017 65 L HA -0.066 4.274 4.340 0.000 0.000 0.208 65 L C 2.285 179.251 176.870 0.159 0.000 1.073 65 L CA 2.132 57.041 54.840 0.114 0.000 0.745 65 L CB -0.724 41.388 42.059 0.089 0.000 0.894 65 L HN 0.096 nan 8.230 nan 0.000 0.432 66 A N -0.894 122.064 122.820 0.230 0.000 2.024 66 A HA -0.246 4.074 4.320 0.000 0.000 0.220 66 A C 2.229 179.991 177.584 0.297 0.000 1.164 66 A CA 1.830 54.032 52.037 0.275 0.000 0.643 66 A CB -1.195 18.099 19.000 0.489 0.000 0.806 66 A HN 0.613 nan 8.150 nan 0.000 0.451 67 F N 0.879 120.899 119.950 0.117 0.000 2.259 67 F HA 0.112 4.639 4.527 0.000 0.000 0.298 67 F C 2.354 178.190 175.800 0.058 0.000 1.088 67 F CA 0.226 58.276 58.000 0.084 0.000 1.358 67 F CB -0.967 38.076 39.000 0.071 0.000 1.040 67 F HN 0.290 nan 8.300 nan 0.000 0.505 68 A N 2.275 125.109 122.820 0.022 0.000 1.849 68 A HA -0.197 4.123 4.320 0.000 0.000 0.216 68 A C 1.201 178.745 177.584 -0.067 0.000 1.225 68 A CA 1.535 53.509 52.037 -0.106 0.000 0.653 68 A CB -1.129 17.856 19.000 -0.025 0.000 0.844 68 A HN 0.372 nan 8.150 nan 0.000 0.453 69 R N 0.623 121.130 120.500 0.013 0.000 2.679 69 R HA 0.257 4.598 4.340 0.000 0.000 0.268 69 R C 0.151 176.488 176.300 0.061 0.000 1.044 69 R CA 0.789 56.906 56.100 0.027 0.000 1.105 69 R CB -1.476 28.848 30.300 0.040 0.000 0.989 69 R HN 1.284 nan 8.270 nan 0.000 0.447 70 T N -0.951 113.638 114.554 0.058 0.000 2.183 70 T HA -0.144 4.206 4.350 0.000 0.000 0.552 70 T C 0.400 175.186 174.700 0.143 0.000 0.866 70 T CA 0.593 62.748 62.100 0.092 0.000 2.936 70 T CB -0.545 68.382 68.868 0.100 0.000 1.770 70 T HN 0.826 nan 8.240 nan 0.000 0.456 71 R N 1.094 121.653 120.500 0.098 0.000 2.339 71 R HA 0.133 4.473 4.340 0.000 0.000 0.199 71 R C 0.706 177.221 176.300 0.360 0.000 1.018 71 R CA 0.497 56.673 56.100 0.126 0.000 1.036 71 R CB -0.149 30.166 30.300 0.025 0.000 0.899 71 R HN 0.794 nan 8.270 nan 0.000 0.473 72 D N -0.213 120.338 120.400 0.252 0.000 2.383 72 D HA -0.051 4.589 4.640 0.000 0.000 0.245 72 D C 0.074 176.473 176.300 0.164 0.000 1.263 72 D CA 0.074 54.185 54.000 0.185 0.000 0.936 72 D CB 0.092 40.956 40.800 0.108 0.000 1.053 72 D HN -0.042 nan 8.370 nan 0.000 0.507 73 N N 2.838 121.594 118.700 0.093 0.000 2.551 73 N HA -0.082 4.659 4.740 0.000 0.000 0.199 73 N C 0.998 176.442 175.510 -0.109 0.000 1.277 73 N CA 0.352 53.274 53.050 -0.214 0.000 0.870 73 N CB 0.239 38.485 38.487 -0.400 0.000 1.028 73 N HN 0.584 nan 8.380 nan 0.000 0.452 74 E N -0.634 119.553 120.200 -0.023 0.000 2.228 74 E HA 0.036 4.386 4.350 0.000 0.000 0.197 74 E C 1.771 178.364 176.600 -0.011 0.000 0.909 74 E CA 0.226 56.615 56.400 -0.018 0.000 0.911 74 E CB 0.018 29.716 29.700 -0.004 0.000 0.887 74 E HN 0.481 nan 8.360 nan 0.000 0.481 75 I N 0.437 121.011 120.570 0.006 0.000 2.493 75 I HA -0.127 4.043 4.170 0.000 0.000 0.254 75 I C 2.251 178.349 176.117 -0.031 0.000 1.160 75 I CA 0.991 62.287 61.300 -0.007 0.000 1.445 75 I CB -0.714 37.294 38.000 0.013 0.000 1.086 75 I HN 0.044 nan 8.210 nan 0.000 0.433 76 V N 0.419 120.333 119.914 -0.001 0.000 2.568 76 V HA -0.157 3.963 4.120 0.000 0.000 0.253 76 V C 2.821 178.943 176.094 0.047 0.000 1.072 76 V CA 1.613 63.923 62.300 0.017 0.000 1.084 76 V CB -1.546 30.351 31.823 0.123 0.000 0.676 76 V HN 0.458 nan 8.190 nan 0.000 0.469 77 A N 0.516 123.356 122.820 0.033 0.000 1.897 77 A HA -0.103 4.217 4.320 0.000 0.000 0.215 77 A C 2.234 179.819 177.584 0.001 0.000 1.181 77 A CA 1.820 53.886 52.037 0.047 0.000 0.620 77 A CB -0.607 18.398 19.000 0.008 0.000 0.821 77 A HN 0.505 nan 8.150 nan 0.000 0.443 78 K N -0.508 119.869 120.400 -0.040 0.000 2.152 78 K HA -0.017 4.303 4.320 0.000 0.000 0.206 78 K C 0.325 176.857 176.600 -0.112 0.000 1.048 78 K CA 0.738 56.986 56.287 -0.064 0.000 0.933 78 K CB -0.591 31.874 32.500 -0.058 0.000 0.721 78 K HN 0.477 nan 8.250 nan 0.000 0.447 79 L N -0.465 120.639 121.223 -0.198 0.000 2.399 79 L HA 0.188 4.528 4.340 0.000 0.000 0.265 79 L C 0.506 177.169 176.870 -0.346 0.000 1.089 79 L CA -0.285 54.296 54.840 -0.431 0.000 0.802 79 L CB 0.324 41.909 42.059 -0.790 0.000 1.180 79 L HN 0.176 nan 8.230 nan 0.000 0.454 80 F N -1.490 118.445 119.950 -0.026 0.000 2.568 80 F HA -0.411 4.116 4.527 0.000 0.000 0.650 80 F C 1.475 177.253 175.800 -0.037 0.000 0.492 80 F CA 1.713 59.697 58.000 -0.027 0.000 0.801 80 F CB -1.439 37.549 39.000 -0.021 0.000 1.661 80 F HN 0.591 nan 8.300 nan 0.000 0.261 81 N N -0.153 118.618 118.700 0.119 0.000 2.335 81 N HA 0.112 4.852 4.740 0.000 0.000 0.197 81 N C 1.473 176.971 175.510 -0.020 0.000 1.045 81 N CA 1.354 54.431 53.050 0.044 0.000 0.928 81 N CB -0.414 38.094 38.487 0.035 0.000 1.118 81 N HN 0.494 nan 8.380 nan 0.000 0.471 82 E N 0.261 120.429 120.200 -0.054 0.000 2.179 82 E HA 0.020 4.370 4.350 0.000 0.000 0.236 82 E C 1.704 178.211 176.600 -0.155 0.000 0.843 82 E CA 0.460 56.803 56.400 -0.095 0.000 1.245 82 E CB -0.326 29.319 29.700 -0.092 0.000 1.113 82 E HN 0.184 nan 8.360 nan 0.000 0.548 83 L N 0.149 121.255 121.223 -0.195 0.000 2.270 83 L HA -0.052 4.288 4.340 0.000 0.000 0.217 83 L C 1.871 178.592 176.870 -0.248 0.000 1.107 83 L CA 1.983 56.632 54.840 -0.318 0.000 0.772 83 L CB -1.804 40.143 42.059 -0.187 0.000 0.902 83 L HN 0.289 nan 8.230 nan 0.000 0.439 84 G N 1.049 109.756 108.800 -0.156 0.000 2.739 84 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 84 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 84 G C -0.396 174.465 174.900 -0.065 0.000 1.298 84 G CA 1.308 46.351 45.100 -0.094 0.000 0.804 84 G HN 0.447 nan 8.290 nan 0.000 0.623 85 P HA 0.019 nan 4.420 nan 0.000 0.223 85 P C 1.992 179.232 177.300 -0.100 0.000 1.151 85 P CA 0.566 63.641 63.100 -0.042 0.000 0.787 85 P CB 0.028 31.711 31.700 -0.028 0.000 0.788 86 R N -1.078 119.289 120.500 -0.221 0.000 2.103 86 R HA -0.114 4.226 4.340 0.000 0.000 0.242 86 R C 0.892 176.958 176.300 -0.390 0.000 1.142 86 R CA 1.357 57.223 56.100 -0.390 0.000 0.960 86 R CB -0.828 29.072 30.300 -0.667 0.000 0.858 86 R HN 0.288 nan 8.270 nan 0.000 0.439 87 F N -0.555 119.342 119.950 -0.088 0.000 2.684 87 F HA 0.317 4.844 4.527 0.000 0.000 0.298 87 F C 1.142 176.920 175.800 -0.037 0.000 1.120 87 F CA -0.777 57.174 58.000 -0.080 0.000 1.332 87 F CB 0.050 38.840 39.000 -0.351 0.000 0.986 87 F HN -0.112 nan 8.300 nan 0.000 0.524 88 A N -0.049 122.829 122.820 0.098 0.000 2.233 88 A HA 0.280 4.600 4.320 0.000 0.000 0.230 88 A C 1.396 179.041 177.584 0.101 0.000 1.347 88 A CA 1.143 53.230 52.037 0.083 0.000 1.087 88 A CB -0.920 18.105 19.000 0.042 0.000 0.871 88 A HN 0.359 nan 8.150 nan 0.000 0.519 89 S N -2.535 113.256 115.700 0.152 0.000 2.221 89 S HA 0.199 4.669 4.470 0.000 0.000 0.264 89 S C 0.466 175.170 174.600 0.173 0.000 0.971 89 S CA -0.395 57.885 58.200 0.133 0.000 1.397 89 S CB -0.183 63.077 63.200 0.100 0.000 1.050 89 S HN 0.350 nan 8.310 nan 0.000 0.507 90 R N 2.337 123.003 120.500 0.277 0.000 2.758 90 R HA 0.574 4.914 4.340 0.000 0.000 0.263 90 R C 1.189 177.610 176.300 0.201 0.000 1.010 90 R CA 0.879 57.153 56.100 0.289 0.000 1.114 90 R CB 0.157 30.761 30.300 0.506 0.000 0.985 90 R HN 0.468 nan 8.270 nan 0.000 0.439 91 A N 1.743 124.586 122.820 0.038 0.000 2.251 91 A HA 0.269 4.589 4.320 0.000 0.000 0.209 91 A C 1.268 178.731 177.584 -0.201 0.000 1.187 91 A CA 0.979 52.995 52.037 -0.036 0.000 0.823 91 A CB -0.102 18.872 19.000 -0.044 0.000 0.846 91 A HN 0.911 nan 8.150 nan 0.000 0.486 92 G N -2.035 106.440 108.800 -0.542 0.000 2.901 92 G HA2 -0.043 3.917 3.960 0.000 0.000 0.194 92 G HA3 -0.043 3.917 3.960 0.000 0.000 0.194 92 G C 0.948 175.087 174.900 -1.268 0.000 1.020 92 G CA 0.030 44.435 45.100 -1.159 0.000 0.787 92 G HN 1.154 nan 8.290 nan 0.000 0.477 93 G N 0.998 109.401 108.800 -0.662 0.000 3.325 93 G HA2 0.329 4.289 3.960 0.000 0.000 0.242 93 G HA3 0.329 4.289 3.960 0.000 0.000 0.242 93 G C 0.792 175.456 174.900 -0.393 0.000 1.120 93 G CA 0.269 45.118 45.100 -0.418 0.000 1.778 93 G HN 0.453 nan 8.290 nan 0.000 0.610 94 Y N 0.034 120.076 120.300 -0.429 0.000 2.688 94 Y HA 0.156 4.706 4.550 0.000 0.000 0.311 94 Y C 1.588 177.269 175.900 -0.364 0.000 1.185 94 Y CA -0.020 57.594 58.100 -0.809 0.000 1.336 94 Y CB -0.563 37.188 38.460 -1.181 0.000 1.015 94 Y HN 0.231 nan 8.280 nan 0.000 0.522 95 T N -0.566 113.926 114.554 -0.104 0.000 2.883 95 T HA 0.745 5.095 4.350 0.000 0.000 0.296 95 T C -1.193 173.501 174.700 -0.010 0.000 1.117 95 T CA -0.822 61.268 62.100 -0.017 0.000 1.006 95 T CB 1.684 70.547 68.868 -0.008 0.000 1.191 95 T HN 0.026 nan 8.240 nan 0.000 0.508 96 R N 1.066 121.581 120.500 0.025 0.000 2.867 96 R HA 0.678 5.018 4.340 0.000 0.000 0.268 96 R C 0.477 176.800 176.300 0.039 0.000 1.014 96 R CA -0.500 55.616 56.100 0.027 0.000 0.946 96 R CB 1.160 31.484 30.300 0.040 0.000 1.208 96 R HN 0.631 nan 8.270 nan 0.000 0.477 97 I N -1.243 119.349 120.570 0.037 0.000 3.565 97 I HA 0.352 4.522 4.170 0.000 0.000 0.287 97 I C -0.378 175.788 176.117 0.081 0.000 1.193 97 I CA -0.107 61.221 61.300 0.047 0.000 1.402 97 I CB 0.060 38.072 38.000 0.020 0.000 1.284 97 I HN 0.177 nan 8.210 nan 0.000 0.454 98 L N 3.628 124.893 121.223 0.071 0.000 3.386 98 L HA -0.203 4.137 4.340 0.000 0.000 0.594 98 L C 0.117 177.060 176.870 0.121 0.000 1.013 98 L CA 1.058 55.954 54.840 0.094 0.000 1.191 98 L CB -1.863 40.263 42.059 0.112 0.000 1.210 98 L HN 0.645 nan 8.230 nan 0.000 0.684 99 K N 2.134 122.572 120.400 0.064 0.000 2.118 99 K HA 0.583 4.903 4.320 0.000 0.000 0.240 99 K C 1.034 177.669 176.600 0.058 0.000 1.035 99 K CA -0.045 56.260 56.287 0.030 0.000 0.899 99 K CB 1.177 33.669 32.500 -0.012 0.000 1.085 99 K HN 0.810 nan 8.250 nan 0.000 0.498 100 C N -3.640 115.659 119.300 -0.001 0.000 5.401 100 C HA 0.253 4.713 4.460 0.000 0.000 0.389 100 C C 1.079 176.017 174.990 -0.087 0.000 0.789 100 C CA 0.126 59.168 59.018 0.039 0.000 2.399 100 C CB -1.171 26.647 27.740 0.131 0.000 2.525 100 C HN 1.150 nan 8.230 nan 0.000 0.351 101 G N 1.304 109.966 108.800 -0.230 0.000 2.915 101 G HA2 0.090 4.050 3.960 0.000 0.000 0.291 101 G HA3 0.090 4.050 3.960 0.000 0.000 0.291 101 G C -0.327 174.338 174.900 -0.392 0.000 1.445 101 G CA 0.523 45.323 45.100 -0.501 0.000 0.938 101 G HN 2.067 nan 8.290 nan 0.000 0.556 102 F N -2.512 117.431 119.950 -0.011 0.000 2.155 102 F HA -0.123 4.404 4.527 0.000 0.000 0.483 102 F C 0.785 176.577 175.800 -0.014 0.000 1.244 102 F CA 0.844 58.838 58.000 -0.009 0.000 1.560 102 F CB -0.726 38.274 39.000 -0.001 0.000 2.469 102 F HN 0.866 nan 8.300 nan 0.000 0.732 103 R N 2.050 122.621 120.500 0.118 0.000 2.603 103 R HA 0.856 5.196 4.340 0.000 0.000 0.231 103 R C 1.095 177.434 176.300 0.065 0.000 1.263 103 R CA 0.128 56.262 56.100 0.057 0.000 1.102 103 R CB 0.916 31.221 30.300 0.009 0.000 1.527 103 R HN 0.550 nan 8.270 nan 0.000 0.554 104 A N 0.011 122.852 122.820 0.035 0.000 1.903 104 A HA 0.122 4.442 4.320 0.000 0.000 0.217 104 A C 1.969 179.568 177.584 0.024 0.000 1.387 104 A CA 0.996 53.050 52.037 0.029 0.000 0.604 104 A CB -1.638 17.373 19.000 0.018 0.000 1.043 104 A HN 0.829 nan 8.150 nan 0.000 0.481 105 G N 0.555 109.364 108.800 0.014 0.000 2.529 105 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 105 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 105 G C 0.311 175.221 174.900 0.016 0.000 1.177 105 G CA 1.375 46.481 45.100 0.011 0.000 0.773 105 G HN 0.767 nan 8.290 nan 0.000 0.573 106 D N -1.801 118.609 120.400 0.017 0.000 2.192 106 D HA 0.181 4.821 4.640 0.000 0.000 0.246 106 D C 0.148 176.475 176.300 0.044 0.000 1.042 106 D CA -0.941 53.072 54.000 0.022 0.000 0.847 106 D CB 0.881 41.687 40.800 0.010 0.000 1.186 106 D HN 0.127 nan 8.370 nan 0.000 0.461 107 N N 0.921 119.658 118.700 0.062 0.000 2.482 107 N HA 0.031 4.771 4.740 0.000 0.000 0.220 107 N C -0.450 175.129 175.510 0.116 0.000 1.255 107 N CA -0.510 52.613 53.050 0.122 0.000 0.850 107 N CB -0.075 38.485 38.487 0.122 0.000 1.127 107 N HN 0.566 nan 8.380 nan 0.000 0.475 108 A N 1.926 124.773 122.820 0.045 0.000 2.409 108 A HA 0.275 4.595 4.320 0.000 0.000 0.262 108 A C -2.260 175.273 177.584 -0.086 0.000 1.113 108 A CA -1.207 50.819 52.037 -0.017 0.000 0.790 108 A CB 0.328 19.311 19.000 -0.029 0.000 1.046 108 A HN 0.280 nan 8.150 nan 0.000 0.496 109 P HA 0.202 nan 4.420 nan 0.000 0.287 109 P C -0.316 176.852 177.300 -0.220 0.000 1.307 109 P CA -0.040 62.862 63.100 -0.330 0.000 0.777 109 P CB 1.011 32.480 31.700 -0.386 0.000 0.883 110 M N 2.725 122.198 119.600 -0.212 0.000 2.356 110 M HA 0.774 5.255 4.480 0.000 0.000 0.219 110 M C 0.720 176.914 176.300 -0.176 0.000 1.004 110 M CA -0.721 54.468 55.300 -0.185 0.000 1.427 110 M CB 0.043 32.523 32.600 -0.199 0.000 1.197 110 M HN 0.428 nan 8.290 nan 0.000 0.739 111 A N -1.034 121.662 122.820 -0.208 0.000 4.928 111 A HA 0.671 4.991 4.320 0.000 0.000 0.242 111 A C -2.029 175.417 177.584 -0.230 0.000 0.976 111 A CA -0.391 51.572 52.037 -0.124 0.000 0.612 111 A CB 0.805 19.767 19.000 -0.063 0.000 1.867 111 A HN 0.680 nan 8.150 nan 0.000 0.907 112 Y N -0.549 119.738 120.300 -0.021 0.000 2.555 112 Y HA 0.395 4.945 4.550 0.000 0.000 0.307 112 Y C -0.434 175.465 175.900 -0.001 0.000 1.138 112 Y CA -0.493 57.601 58.100 -0.010 0.000 1.335 112 Y CB 0.967 39.425 38.460 -0.004 0.000 1.115 112 Y HN 0.619 nan 8.280 nan 0.000 0.565 113 I N 3.108 123.741 120.570 0.105 0.000 2.752 113 I HA 0.199 4.369 4.170 0.000 0.000 0.287 113 I C 0.108 176.294 176.117 0.116 0.000 1.188 113 I CA 0.759 62.110 61.300 0.085 0.000 1.427 113 I CB 0.392 38.421 38.000 0.047 0.000 1.365 113 I HN 0.623 nan 8.210 nan 0.000 0.585 114 E N 6.643 126.904 120.200 0.102 0.000 2.401 114 E HA 0.248 4.598 4.350 0.000 0.000 0.280 114 E C -1.895 174.776 176.600 0.119 0.000 1.039 114 E CA -0.732 55.735 56.400 0.112 0.000 0.814 114 E CB 1.000 30.764 29.700 0.106 0.000 1.275 114 E HN 0.497 nan 8.360 nan 0.000 0.448 115 L N 3.281 124.596 121.223 0.155 0.000 2.331 115 L HA 0.179 4.519 4.340 0.000 0.000 0.278 115 L C 1.880 178.890 176.870 0.233 0.000 1.106 115 L CA -0.261 54.726 54.840 0.245 0.000 0.824 115 L CB 1.196 43.448 42.059 0.320 0.000 1.142 115 L HN 0.561 nan 8.230 nan 0.000 0.443 116 V N 2.463 122.524 119.914 0.246 0.000 2.636 116 V HA -0.222 3.898 4.120 0.000 0.000 0.258 116 V C 0.945 177.165 176.094 0.211 0.000 1.092 116 V CA 2.277 64.695 62.300 0.195 0.000 1.110 116 V CB -0.490 31.436 31.823 0.172 0.000 0.685 116 V HN 1.027 nan 8.190 nan 0.000 0.481 117 D N -1.245 119.319 120.400 0.272 0.000 3.018 117 D HA 0.135 4.775 4.640 0.000 0.000 0.331 117 D C 1.243 177.584 176.300 0.069 0.000 1.334 117 D CA -0.415 53.663 54.000 0.129 0.000 0.900 117 D CB 0.236 41.065 40.800 0.049 0.000 1.059 117 D HN 0.235 nan 8.370 nan 0.000 0.498 118 R N 0.191 120.737 120.500 0.078 0.000 2.195 118 R HA 0.106 4.446 4.340 0.000 0.000 0.197 118 R C -0.066 176.251 176.300 0.028 0.000 0.990 118 R CA 0.102 56.234 56.100 0.053 0.000 1.048 118 R CB 0.088 30.431 30.300 0.072 0.000 0.997 118 R HN 0.068 nan 8.270 nan 0.000 0.502 119 S N 3.074 118.790 115.700 0.026 0.000 2.898 119 S HA 0.067 4.537 4.470 0.000 0.000 0.324 119 S C -0.278 174.325 174.600 0.006 0.000 1.171 119 S CA 0.330 58.537 58.200 0.012 0.000 1.288 119 S CB -0.267 62.940 63.200 0.011 0.000 1.490 119 S HN 0.323 nan 8.310 nan 0.000 0.570 120 E N 0.000 120.201 120.200 0.001 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 120 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440