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 1bl0_1_A DATA FIRST_RESID 9 DATA SEQUENCE DAITIHSILD WIEDNLESPL SLEKVSERSG YSKWHLQRMF KKETGHSLGQ DATA SEQUENCE YIRSRKMTEI AQKLKESNEP ILYLAERYGF ESQQTLTRTF KNYFDVPPHK DATA SEQUENCE YRMTNMQGES RFLHPL 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.245 176.300 -0.092 0.000 2.045 9 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 9 D CB 0.000 40.739 40.800 -0.102 0.000 0.688 10 A N 2.269 124.992 122.820 -0.162 0.000 1.929 10 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 10 A C 2.148 179.509 177.584 -0.371 0.000 1.211 10 A CA 2.150 53.974 52.037 -0.356 0.000 0.657 10 A CB -0.855 17.919 19.000 -0.376 0.000 0.827 10 A HN 0.426 nan 8.150 nan 0.000 0.462 11 I N -1.113 119.352 120.570 -0.175 0.000 2.252 11 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 11 I C 2.331 178.460 176.117 0.021 0.000 1.102 11 I CA 2.667 63.925 61.300 -0.070 0.000 1.385 11 I CB -0.838 37.146 38.000 -0.027 0.000 1.064 11 I HN 0.434 nan 8.210 nan 0.000 0.414 12 T N 0.536 115.113 114.554 0.039 0.000 2.976 12 T HA 0.008 4.358 4.350 -0.000 0.000 0.257 12 T C 2.004 176.773 174.700 0.115 0.000 1.051 12 T CA 0.508 62.665 62.100 0.095 0.000 1.141 12 T CB 0.052 69.008 68.868 0.147 0.000 0.881 12 T HN 0.176 nan 8.240 nan 0.000 0.461 13 I N 1.303 121.924 120.570 0.085 0.000 2.286 13 I HA -0.068 4.102 4.170 -0.000 0.000 0.248 13 I C 2.149 178.372 176.117 0.178 0.000 1.115 13 I CA 1.472 62.843 61.300 0.119 0.000 1.392 13 I CB -1.355 36.658 38.000 0.022 0.000 1.065 13 I HN 0.359 nan 8.210 nan 0.000 0.418 14 H N -0.351 118.709 119.070 -0.015 0.000 2.518 14 H HA -0.073 4.482 4.556 -0.000 0.000 0.289 14 H C 2.426 177.780 175.328 0.042 0.000 1.051 14 H CA 1.277 57.318 56.048 -0.010 0.000 1.280 14 H CB -0.016 29.738 29.762 -0.012 0.000 1.380 14 H HN 0.247 nan 8.280 nan 0.000 0.566 15 S N -0.591 115.222 115.700 0.188 0.000 2.355 15 S HA -0.064 4.406 4.470 -0.000 0.000 0.216 15 S C 2.163 176.880 174.600 0.195 0.000 1.037 15 S CA 0.417 58.712 58.200 0.159 0.000 0.955 15 S CB -0.297 62.978 63.200 0.125 0.000 0.877 15 S HN 0.180 nan 8.310 nan 0.000 0.488 16 I N 2.360 123.052 120.570 0.202 0.000 2.229 16 I HA -0.161 4.009 4.170 -0.000 0.000 0.250 16 I C 1.942 178.268 176.117 0.349 0.000 1.096 16 I CA 0.990 62.450 61.300 0.267 0.000 1.358 16 I CB -0.669 37.479 38.000 0.246 0.000 1.047 16 I HN 0.312 nan 8.210 nan 0.000 0.422 17 L N 0.104 121.495 121.223 0.280 0.000 1.990 17 L HA -0.289 4.050 4.340 -0.000 0.000 0.213 17 L C 2.231 179.233 176.870 0.219 0.000 1.072 17 L CA 2.215 57.201 54.840 0.243 0.000 0.755 17 L CB -1.677 40.427 42.059 0.076 0.000 0.889 17 L HN 0.322 nan 8.230 nan 0.000 0.432 18 D N -2.273 118.237 120.400 0.183 0.000 2.117 18 D HA -0.268 4.372 4.640 -0.000 0.000 0.197 18 D C 1.923 178.333 176.300 0.185 0.000 0.987 18 D CA 1.263 55.353 54.000 0.151 0.000 0.829 18 D CB -0.313 40.567 40.800 0.132 0.000 0.961 18 D HN 0.429 nan 8.370 nan 0.000 0.460 19 W N 1.238 122.577 121.300 0.065 0.000 2.350 19 W HA -0.108 4.552 4.660 -0.000 0.000 0.289 19 W C 1.627 178.177 176.519 0.051 0.000 1.215 19 W CA 1.124 58.499 57.345 0.050 0.000 1.236 19 W CB -0.162 29.326 29.460 0.048 0.000 1.130 19 W HN -0.050 nan 8.180 nan 0.000 0.541 20 I N 0.194 120.864 120.570 0.166 0.000 2.163 20 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 20 I C 2.200 178.241 176.117 -0.126 0.000 1.081 20 I CA 1.678 62.962 61.300 -0.027 0.000 1.353 20 I CB -0.591 37.529 38.000 0.201 0.000 1.054 20 I HN -0.162 nan 8.210 nan 0.000 0.407 21 E N 0.659 120.852 120.200 -0.012 0.000 2.204 21 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 21 E C 1.262 177.807 176.600 -0.092 0.000 0.990 21 E CA 0.874 57.257 56.400 -0.028 0.000 0.821 21 E CB -0.139 29.580 29.700 0.032 0.000 0.750 21 E HN 0.256 nan 8.360 nan 0.000 0.477 22 D N -0.811 119.509 120.400 -0.133 0.000 2.332 22 D HA 0.042 4.682 4.640 -0.000 0.000 0.244 22 D C 0.299 176.403 176.300 -0.327 0.000 1.136 22 D CA 0.302 54.197 54.000 -0.175 0.000 0.884 22 D CB 0.080 40.808 40.800 -0.120 0.000 0.906 22 D HN 0.172 nan 8.370 nan 0.000 0.520 23 N N -1.819 116.654 118.700 -0.378 0.000 3.296 23 N HA 0.038 4.778 4.740 -0.000 0.000 0.266 23 N C 1.491 176.816 175.510 -0.308 0.000 0.984 23 N CA -0.056 52.717 53.050 -0.461 0.000 1.228 23 N CB 0.161 38.127 38.487 -0.868 0.000 1.239 23 N HN -0.160 nan 8.380 nan 0.000 1.043 24 L N 1.252 122.328 121.223 -0.244 0.000 2.324 24 L HA -0.384 3.956 4.340 -0.000 0.000 0.237 24 L C 1.565 178.342 176.870 -0.154 0.000 1.137 24 L CA 2.018 56.789 54.840 -0.115 0.000 0.855 24 L CB -1.256 40.811 42.059 0.013 0.000 0.961 24 L HN 0.263 nan 8.230 nan 0.000 0.446 25 E N -0.681 119.389 120.200 -0.218 0.000 2.477 25 E HA -0.268 4.081 4.350 -0.000 0.000 0.210 25 E C 1.668 177.859 176.600 -0.683 0.000 1.099 25 E CA 1.400 57.424 56.400 -0.627 0.000 0.899 25 E CB -0.038 29.465 29.700 -0.328 0.000 0.833 25 E HN 0.695 nan 8.360 nan 0.000 0.576 26 S N -2.190 113.249 115.700 -0.436 0.000 2.842 26 S HA 0.069 4.539 4.470 -0.000 0.000 0.240 26 S C -2.613 171.841 174.600 -0.243 0.000 0.987 26 S CA -0.299 57.694 58.200 -0.344 0.000 1.166 26 S CB 0.161 63.203 63.200 -0.264 0.000 0.942 26 S HN 0.085 nan 8.310 nan 0.000 0.403 27 P HA 0.219 nan 4.420 nan 0.000 0.272 27 P C 0.447 177.640 177.300 -0.178 0.000 1.230 27 P CA -0.084 62.907 63.100 -0.183 0.000 0.788 27 P CB 0.276 31.847 31.700 -0.215 0.000 0.949 28 L N -0.385 120.749 121.223 -0.149 0.000 2.599 28 L HA 0.017 4.357 4.340 -0.000 0.000 0.230 28 L C 1.107 177.901 176.870 -0.127 0.000 1.141 28 L CA 0.263 55.003 54.840 -0.167 0.000 0.877 28 L CB -1.033 40.945 42.059 -0.135 0.000 1.009 28 L HN 0.368 nan 8.230 nan 0.000 0.447 29 S N 1.939 117.583 115.700 -0.092 0.000 3.232 29 S HA -0.144 4.325 4.470 -0.000 0.000 0.301 29 S C 0.504 175.091 174.600 -0.021 0.000 0.795 29 S CA 0.272 58.453 58.200 -0.031 0.000 1.314 29 S CB -1.500 61.650 63.200 -0.083 0.000 0.834 29 S HN 0.414 nan 8.310 nan 0.000 0.436 30 L N -0.957 120.253 121.223 -0.022 0.000 2.456 30 L HA 0.576 4.916 4.340 -0.000 0.000 0.257 30 L C 1.603 178.454 176.870 -0.032 0.000 1.162 30 L CA -0.713 54.102 54.840 -0.041 0.000 0.808 30 L CB 0.437 42.465 42.059 -0.051 0.000 1.136 30 L HN -0.024 nan 8.230 nan 0.000 0.466 31 E N 0.541 120.703 120.200 -0.063 0.000 2.147 31 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 31 E C 1.864 178.402 176.600 -0.103 0.000 1.005 31 E CA 2.014 58.358 56.400 -0.093 0.000 0.810 31 E CB 0.035 29.661 29.700 -0.122 0.000 0.736 31 E HN 0.750 nan 8.360 nan 0.000 0.460 32 K N -0.726 119.614 120.400 -0.101 0.000 1.973 32 K HA -0.081 4.239 4.320 -0.000 0.000 0.210 32 K C 1.970 178.532 176.600 -0.064 0.000 1.045 32 K CA 1.416 57.639 56.287 -0.106 0.000 0.937 32 K CB -0.463 31.981 32.500 -0.094 0.000 0.721 32 K HN -0.002 nan 8.250 nan 0.000 0.438 33 V N 0.683 120.586 119.914 -0.018 0.000 2.439 33 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 33 V C 2.329 178.447 176.094 0.041 0.000 1.074 33 V CA 2.197 64.520 62.300 0.039 0.000 1.076 33 V CB -0.482 31.407 31.823 0.109 0.000 0.664 33 V HN 0.447 nan 8.190 nan 0.000 0.461 34 S N -1.217 114.514 115.700 0.051 0.000 2.414 34 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 34 S C 2.033 176.573 174.600 -0.100 0.000 1.022 34 S CA 1.250 59.471 58.200 0.036 0.000 0.958 34 S CB -0.215 63.038 63.200 0.088 0.000 0.797 34 S HN 0.805 nan 8.310 nan 0.000 0.493 35 E N 2.518 122.664 120.200 -0.091 0.000 2.023 35 E HA -0.327 4.022 4.350 -0.000 0.000 0.196 35 E C 2.155 178.690 176.600 -0.108 0.000 1.003 35 E CA 1.774 58.119 56.400 -0.092 0.000 0.809 35 E CB -0.635 28.993 29.700 -0.120 0.000 0.755 35 E HN 0.656 nan 8.360 nan 0.000 0.449 36 R N 0.834 121.255 120.500 -0.133 0.000 2.224 36 R HA -0.167 4.173 4.340 -0.000 0.000 0.255 36 R C 0.883 177.065 176.300 -0.197 0.000 1.130 36 R CA 2.066 58.076 56.100 -0.151 0.000 0.957 36 R CB -1.123 29.081 30.300 -0.160 0.000 0.907 36 R HN -0.006 nan 8.270 nan 0.000 0.446 37 S N 1.329 116.848 115.700 -0.303 0.000 2.423 37 S HA 0.485 4.955 4.470 -0.000 0.000 0.302 37 S C 0.413 174.927 174.600 -0.144 0.000 1.143 37 S CA -0.104 57.908 58.200 -0.313 0.000 1.080 37 S CB 0.852 63.695 63.200 -0.595 0.000 1.081 37 S HN 0.862 nan 8.310 nan 0.000 0.522 38 G N 2.859 111.589 108.800 -0.116 0.000 2.545 38 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.211 38 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.211 38 G C -0.689 174.150 174.900 -0.103 0.000 1.167 38 G CA -0.663 44.404 45.100 -0.055 0.000 1.151 38 G HN 0.469 nan 8.290 nan 0.000 0.581 39 Y N 1.318 121.645 120.300 0.046 0.000 2.707 39 Y HA 0.672 5.222 4.550 -0.000 0.000 0.409 39 Y C 1.656 177.590 175.900 0.058 0.000 1.343 39 Y CA -0.116 58.038 58.100 0.090 0.000 1.663 39 Y CB -0.577 38.038 38.460 0.258 0.000 1.678 39 Y HN 0.920 nan 8.280 nan 0.000 0.687 40 S N 0.557 116.450 115.700 0.321 0.000 2.592 40 S HA 0.156 4.626 4.470 -0.000 0.000 0.271 40 S C 0.823 175.471 174.600 0.079 0.000 1.326 40 S CA -0.500 57.808 58.200 0.179 0.000 1.024 40 S CB 0.960 64.385 63.200 0.373 0.000 0.921 40 S HN 0.701 nan 8.310 nan 0.000 0.527 41 K N 1.325 121.590 120.400 -0.226 0.000 2.074 41 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 41 K C 1.423 177.940 176.600 -0.139 0.000 1.048 41 K CA 1.465 57.574 56.287 -0.295 0.000 0.926 41 K CB -0.452 31.708 32.500 -0.567 0.000 0.713 41 K HN 0.772 nan 8.250 nan 0.000 0.444 42 W N 1.097 122.432 121.300 0.058 0.000 2.363 42 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 42 W C 2.358 178.922 176.519 0.075 0.000 1.212 42 W CA 1.401 58.779 57.345 0.055 0.000 1.260 42 W CB -0.969 28.525 29.460 0.058 0.000 1.131 42 W HN 0.401 nan 8.180 nan 0.000 0.530 43 H N 0.229 119.445 119.070 0.243 0.000 2.284 43 H HA -0.133 4.423 4.556 -0.000 0.000 0.304 43 H C 2.181 177.508 175.328 -0.002 0.000 1.069 43 H CA 2.023 58.126 56.048 0.091 0.000 1.327 43 H CB -0.744 29.060 29.762 0.070 0.000 1.387 43 H HN -0.126 nan 8.280 nan 0.000 0.498 44 L N 1.073 122.258 121.223 -0.063 0.000 2.064 44 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 44 L C 2.090 178.912 176.870 -0.080 0.000 1.077 44 L CA 1.987 56.761 54.840 -0.110 0.000 0.766 44 L CB -0.941 41.117 42.059 -0.002 0.000 0.890 44 L HN 0.492 nan 8.230 nan 0.000 0.435 45 Q N -1.221 118.555 119.800 -0.039 0.000 2.020 45 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 45 Q C 2.411 178.430 176.000 0.032 0.000 0.982 45 Q CA 1.741 57.540 55.803 -0.006 0.000 0.838 45 Q CB -0.293 28.459 28.738 0.025 0.000 0.899 45 Q HN 0.512 nan 8.270 nan 0.000 0.423 46 R N 0.530 121.028 120.500 -0.003 0.000 2.097 46 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 46 R C 2.316 178.574 176.300 -0.070 0.000 1.135 46 R CA 1.875 57.965 56.100 -0.018 0.000 0.934 46 R CB -0.196 30.101 30.300 -0.006 0.000 0.846 46 R HN 0.252 nan 8.270 nan 0.000 0.431 47 M N -0.685 118.779 119.600 -0.227 0.000 2.082 47 M HA -0.232 4.248 4.480 -0.000 0.000 0.258 47 M C 2.194 178.471 176.300 -0.038 0.000 1.071 47 M CA 1.895 57.071 55.300 -0.206 0.000 1.103 47 M CB -0.533 31.845 32.600 -0.369 0.000 1.307 47 M HN 0.180 nan 8.290 nan 0.000 0.409 48 F N 1.117 120.986 119.950 -0.135 0.000 2.161 48 F HA -0.285 4.242 4.527 -0.000 0.000 0.300 48 F C 2.373 178.144 175.800 -0.048 0.000 1.089 48 F CA 1.882 59.835 58.000 -0.079 0.000 1.282 48 F CB -0.222 38.738 39.000 -0.066 0.000 1.010 48 F HN -0.042 nan 8.300 nan 0.000 0.485 49 K N 1.516 122.067 120.400 0.252 0.000 2.001 49 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 49 K C 2.128 178.755 176.600 0.045 0.000 1.048 49 K CA 2.290 58.676 56.287 0.165 0.000 0.932 49 K CB -0.696 31.879 32.500 0.125 0.000 0.715 49 K HN 0.419 nan 8.250 nan 0.000 0.437 50 K N -0.244 120.165 120.400 0.014 0.000 2.147 50 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 50 K C 1.568 178.141 176.600 -0.045 0.000 1.049 50 K CA 1.390 57.668 56.287 -0.015 0.000 0.936 50 K CB -0.079 32.408 32.500 -0.022 0.000 0.722 50 K HN -0.003 nan 8.250 nan 0.000 0.446 51 E N 0.710 120.862 120.200 -0.079 0.000 2.076 51 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 51 E C 1.934 178.446 176.600 -0.146 0.000 0.979 51 E CA 1.919 58.248 56.400 -0.119 0.000 0.807 51 E CB 0.127 29.732 29.700 -0.159 0.000 0.761 51 E HN 0.675 nan 8.360 nan 0.000 0.454 52 T N -4.581 109.836 114.554 -0.229 0.000 2.975 52 T HA 0.299 4.648 4.350 -0.000 0.000 0.257 52 T C 1.451 176.138 174.700 -0.021 0.000 1.003 52 T CA 0.824 62.795 62.100 -0.215 0.000 0.932 52 T CB 0.672 69.194 68.868 -0.576 0.000 1.087 52 T HN 0.185 nan 8.240 nan 0.000 0.512 53 G N 0.931 109.730 108.800 -0.001 0.000 2.168 53 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 53 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 53 G C -0.126 174.802 174.900 0.046 0.000 0.977 53 G CA 0.506 45.614 45.100 0.015 0.000 0.659 53 G HN 0.811 nan 8.290 nan 0.000 0.533 54 H N 0.511 119.619 119.070 0.063 0.000 2.505 54 H HA 0.550 5.106 4.556 -0.000 0.000 0.338 54 H C 0.261 175.764 175.328 0.292 0.000 1.057 54 H CA -0.064 56.083 56.048 0.166 0.000 1.202 54 H CB 1.276 31.140 29.762 0.171 0.000 1.466 54 H HN 0.231 nan 8.280 nan 0.000 0.499 55 S N 4.766 120.670 115.700 0.339 0.000 2.537 55 S HA -0.054 4.416 4.470 -0.000 0.000 0.286 55 S C 1.710 176.418 174.600 0.179 0.000 1.299 55 S CA -0.514 57.823 58.200 0.227 0.000 1.067 55 S CB 0.705 63.989 63.200 0.139 0.000 0.864 55 S HN 0.592 nan 8.310 nan 0.000 0.494 56 L N 3.175 124.336 121.223 -0.102 0.000 1.997 56 L HA -0.192 4.148 4.340 -0.000 0.000 0.216 56 L C 2.502 179.306 176.870 -0.109 0.000 1.074 56 L CA 2.301 56.850 54.840 -0.485 0.000 0.763 56 L CB -1.424 40.229 42.059 -0.677 0.000 0.890 56 L HN 0.952 nan 8.230 nan 0.000 0.434 57 G N -0.652 108.116 108.800 -0.053 0.000 2.529 57 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.219 57 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.219 57 G C 1.379 176.301 174.900 0.036 0.000 1.177 57 G CA 1.003 46.095 45.100 -0.012 0.000 0.773 57 G HN 0.642 nan 8.290 nan 0.000 0.573 58 Q N -1.151 118.704 119.800 0.093 0.000 2.369 58 Q HA -0.069 4.271 4.340 -0.000 0.000 0.206 58 Q C 2.134 178.231 176.000 0.162 0.000 0.963 58 Q CA 0.970 56.848 55.803 0.124 0.000 0.894 58 Q CB -0.334 28.491 28.738 0.143 0.000 0.965 58 Q HN 0.600 nan 8.270 nan 0.000 0.475 59 Y N 0.920 121.269 120.300 0.082 0.000 2.206 59 Y HA -0.047 4.503 4.550 -0.000 0.000 0.292 59 Y C 1.768 177.663 175.900 -0.009 0.000 1.123 59 Y CA 1.355 59.480 58.100 0.042 0.000 1.142 59 Y CB -0.123 38.381 38.460 0.074 0.000 1.006 59 Y HN 0.068 nan 8.280 nan 0.000 0.518 60 I N 0.101 120.610 120.570 -0.101 0.000 2.208 60 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 60 I C 2.629 178.616 176.117 -0.215 0.000 1.097 60 I CA 1.730 62.913 61.300 -0.194 0.000 1.363 60 I CB -0.397 37.563 38.000 -0.066 0.000 1.051 60 I HN 0.135 nan 8.210 nan 0.000 0.413 61 R N 0.446 120.870 120.500 -0.128 0.000 2.092 61 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 61 R C 2.457 178.615 176.300 -0.237 0.000 1.119 61 R CA 1.485 57.517 56.100 -0.114 0.000 0.970 61 R CB -0.037 30.249 30.300 -0.022 0.000 0.864 61 R HN 0.209 nan 8.270 nan 0.000 0.440 62 S N 0.230 115.807 115.700 -0.205 0.000 2.399 62 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 62 S C 1.720 176.057 174.600 -0.439 0.000 1.022 62 S CA 0.883 58.927 58.200 -0.260 0.000 0.983 62 S CB -0.090 63.124 63.200 0.024 0.000 0.803 62 S HN 0.313 nan 8.310 nan 0.000 0.480 63 R N 1.363 121.589 120.500 -0.457 0.000 2.090 63 R HA 0.098 4.438 4.340 -0.000 0.000 0.228 63 R C 2.118 178.210 176.300 -0.346 0.000 1.110 63 R CA 0.833 56.675 56.100 -0.428 0.000 0.973 63 R CB -0.305 29.695 30.300 -0.500 0.000 0.869 63 R HN 0.410 nan 8.270 nan 0.000 0.440 64 K N -0.030 120.191 120.400 -0.299 0.000 2.097 64 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 64 K C 2.122 178.487 176.600 -0.391 0.000 1.050 64 K CA 0.966 57.090 56.287 -0.271 0.000 0.938 64 K CB 0.007 32.463 32.500 -0.073 0.000 0.718 64 K HN 0.016 nan 8.250 nan 0.000 0.442 65 M N 0.262 119.581 119.600 -0.468 0.000 2.156 65 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 65 M C 2.487 178.492 176.300 -0.492 0.000 1.067 65 M CA 1.600 56.557 55.300 -0.572 0.000 1.131 65 M CB -1.253 30.596 32.600 -1.251 0.000 1.368 65 M HN 0.184 nan 8.290 nan 0.000 0.416 66 T N 0.240 114.432 114.554 -0.603 0.000 2.821 66 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 66 T C 1.704 176.028 174.700 -0.628 0.000 1.046 66 T CA 1.312 63.020 62.100 -0.653 0.000 1.139 66 T CB 0.071 68.551 68.868 -0.646 0.000 0.871 66 T HN 0.359 nan 8.240 nan 0.000 0.454 67 E N 0.362 120.299 120.200 -0.438 0.000 2.106 67 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 67 E C 2.245 178.658 176.600 -0.312 0.000 0.984 67 E CA 1.027 57.238 56.400 -0.315 0.000 0.806 67 E CB -0.193 29.373 29.700 -0.225 0.000 0.750 67 E HN 0.593 nan 8.360 nan 0.000 0.458 68 I N 1.021 121.340 120.570 -0.419 0.000 2.493 68 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 68 I C 2.465 178.525 176.117 -0.095 0.000 1.160 68 I CA 0.651 61.772 61.300 -0.299 0.000 1.445 68 I CB -0.218 37.618 38.000 -0.274 0.000 1.086 68 I HN 0.006 nan 8.210 nan 0.000 0.433 69 A N 0.433 123.217 122.820 -0.059 0.000 1.929 69 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 69 A C 2.244 179.903 177.584 0.125 0.000 1.176 69 A CA 1.162 53.167 52.037 -0.053 0.000 0.628 69 A CB -0.405 18.422 19.000 -0.289 0.000 0.816 69 A HN 0.465 nan 8.150 nan 0.000 0.444 70 Q N -0.346 119.469 119.800 0.025 0.000 2.172 70 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 70 Q C 1.801 177.877 176.000 0.126 0.000 0.964 70 Q CA 1.280 57.176 55.803 0.155 0.000 0.855 70 Q CB -0.164 28.624 28.738 0.083 0.000 0.918 70 Q HN 0.613 nan 8.270 nan 0.000 0.444 71 K N 0.672 121.116 120.400 0.073 0.000 2.167 71 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 71 K C 1.985 178.635 176.600 0.083 0.000 1.052 71 K CA 0.458 56.797 56.287 0.087 0.000 0.956 71 K CB 0.104 32.668 32.500 0.106 0.000 0.735 71 K HN 0.132 nan 8.250 nan 0.000 0.451 72 L N 0.841 122.106 121.223 0.071 0.000 2.265 72 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 72 L C 1.999 178.940 176.870 0.118 0.000 1.117 72 L CA 1.170 56.055 54.840 0.074 0.000 0.782 72 L CB -0.105 41.989 42.059 0.060 0.000 0.914 72 L HN 0.090 nan 8.230 nan 0.000 0.441 73 K N -0.724 119.765 120.400 0.148 0.000 2.370 73 K HA 0.055 4.375 4.320 -0.000 0.000 0.194 73 K C 1.009 177.664 176.600 0.092 0.000 1.070 73 K CA 0.281 56.642 56.287 0.124 0.000 0.998 73 K CB 0.626 33.221 32.500 0.159 0.000 0.911 73 K HN 0.061 nan 8.250 nan 0.000 0.533 74 E N 0.854 121.112 120.200 0.096 0.000 2.501 74 E HA 0.045 4.395 4.350 -0.000 0.000 0.201 74 E C -0.284 176.351 176.600 0.057 0.000 1.016 74 E CA -0.253 56.193 56.400 0.076 0.000 0.920 74 E CB 0.915 30.667 29.700 0.087 0.000 1.023 74 E HN 0.166 nan 8.360 nan 0.000 0.474 75 S N -1.377 114.356 115.700 0.055 0.000 2.636 75 S HA 0.286 4.756 4.470 -0.000 0.000 0.268 75 S C -0.682 173.937 174.600 0.032 0.000 1.159 75 S CA -0.881 57.342 58.200 0.038 0.000 0.815 75 S CB 0.728 63.954 63.200 0.044 0.000 1.130 75 S HN -0.032 nan 8.310 nan 0.000 0.471 76 N N 0.393 119.097 118.700 0.007 0.000 2.234 76 N HA 0.165 4.905 4.740 -0.000 0.000 0.227 76 N C -0.781 174.715 175.510 -0.024 0.000 1.151 76 N CA 0.000 53.049 53.050 -0.003 0.000 0.865 76 N CB 0.276 38.756 38.487 -0.013 0.000 1.066 76 N HN 0.668 nan 8.380 nan 0.000 0.515 77 E N 2.528 122.714 120.200 -0.023 0.000 2.585 77 E HA -0.009 4.341 4.350 -0.000 0.000 0.252 77 E C -2.164 174.467 176.600 0.052 0.000 0.981 77 E CA -1.070 55.296 56.400 -0.057 0.000 0.943 77 E CB 0.362 30.093 29.700 0.053 0.000 0.923 77 E HN 0.266 nan 8.360 nan 0.000 0.486 78 P HA -0.138 nan 4.420 nan 0.000 0.265 78 P C 0.808 178.171 177.300 0.104 0.000 1.187 78 P CA 0.436 63.560 63.100 0.040 0.000 0.766 78 P CB 0.437 32.150 31.700 0.022 0.000 0.820 79 I N 1.816 122.390 120.570 0.007 0.000 2.454 79 I HA -0.180 3.989 4.170 -0.000 0.000 0.254 79 I C 1.664 177.772 176.117 -0.014 0.000 1.156 79 I CA 1.225 62.505 61.300 -0.034 0.000 1.433 79 I CB -0.288 37.641 38.000 -0.118 0.000 1.082 79 I HN 0.195 nan 8.210 nan 0.000 0.432 80 L N 0.414 121.646 121.223 0.015 0.000 2.093 80 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 80 L C 2.727 179.634 176.870 0.061 0.000 1.085 80 L CA 1.773 56.628 54.840 0.024 0.000 0.755 80 L CB -0.513 41.562 42.059 0.027 0.000 0.904 80 L HN 0.500 nan 8.230 nan 0.000 0.435 81 Y N 0.101 120.398 120.300 -0.006 0.000 2.373 81 Y HA -0.163 4.387 4.550 -0.000 0.000 0.293 81 Y C 2.074 178.001 175.900 0.045 0.000 1.129 81 Y CA 1.234 59.340 58.100 0.011 0.000 1.226 81 Y CB -0.222 38.237 38.460 0.000 0.000 1.000 81 Y HN 0.084 nan 8.280 nan 0.000 0.549 82 L N -0.070 121.096 121.223 -0.096 0.000 2.131 82 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 82 L C 2.842 179.713 176.870 0.002 0.000 1.087 82 L CA 0.846 55.624 54.840 -0.104 0.000 0.767 82 L CB -0.891 41.192 42.059 0.039 0.000 0.917 82 L HN 0.345 nan 8.230 nan 0.000 0.441 83 A N 0.195 123.009 122.820 -0.011 0.000 1.865 83 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 83 A C 2.254 179.948 177.584 0.182 0.000 1.191 83 A CA 2.128 54.221 52.037 0.092 0.000 0.623 83 A CB -0.639 18.372 19.000 0.018 0.000 0.826 83 A HN 0.459 nan 8.150 nan 0.000 0.444 84 E N -0.831 119.378 120.200 0.015 0.000 2.077 84 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 84 E C 2.294 178.822 176.600 -0.120 0.000 0.989 84 E CA 1.039 57.416 56.400 -0.038 0.000 0.800 84 E CB -0.133 29.531 29.700 -0.059 0.000 0.746 84 E HN 0.448 nan 8.360 nan 0.000 0.452 85 R N -0.373 119.968 120.500 -0.265 0.000 2.148 85 R HA -0.111 4.228 4.340 -0.000 0.000 0.223 85 R C 0.763 176.838 176.300 -0.374 0.000 1.088 85 R CA 1.026 56.888 56.100 -0.397 0.000 0.985 85 R CB -0.034 29.822 30.300 -0.741 0.000 0.880 85 R HN 0.320 nan 8.270 nan 0.000 0.451 86 Y N -1.181 119.065 120.300 -0.090 0.000 2.485 86 Y HA 0.253 4.803 4.550 -0.000 0.000 0.260 86 Y C 1.226 176.988 175.900 -0.231 0.000 1.173 86 Y CA 0.556 58.617 58.100 -0.066 0.000 1.252 86 Y CB 1.139 39.667 38.460 0.113 0.000 1.123 86 Y HN 0.334 nan 8.280 nan 0.000 0.524 87 G N -0.757 107.966 108.800 -0.128 0.000 2.154 87 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.186 87 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.186 87 G C -0.253 174.410 174.900 -0.395 0.000 1.000 87 G CA -0.715 44.209 45.100 -0.292 0.000 0.664 87 G HN 0.115 nan 8.290 nan 0.000 0.513 88 F N 1.107 121.047 119.950 -0.016 0.000 2.394 88 F HA 0.535 5.062 4.527 -0.000 0.000 0.340 88 F C 1.448 177.236 175.800 -0.021 0.000 1.105 88 F CA -0.842 57.149 58.000 -0.014 0.000 1.124 88 F CB 1.147 40.141 39.000 -0.010 0.000 1.145 88 F HN -0.125 nan 8.300 nan 0.000 0.505 89 E N 0.836 121.109 120.200 0.122 0.000 2.472 89 E HA -0.037 4.313 4.350 -0.000 0.000 0.200 89 E C 0.308 176.953 176.600 0.075 0.000 1.046 89 E CA 0.496 56.936 56.400 0.067 0.000 0.871 89 E CB -0.040 29.686 29.700 0.044 0.000 0.806 89 E HN 0.621 nan 8.360 nan 0.000 0.533 90 S N -2.350 113.417 115.700 0.112 0.000 2.663 90 S HA 0.108 4.578 4.470 -0.000 0.000 0.264 90 S C 0.533 175.160 174.600 0.045 0.000 1.112 90 S CA -0.613 57.627 58.200 0.065 0.000 0.823 90 S CB 1.097 64.323 63.200 0.044 0.000 1.111 90 S HN -0.064 nan 8.310 nan 0.000 0.476 91 Q N -0.022 119.783 119.800 0.008 0.000 2.083 91 Q HA -0.106 4.234 4.340 -0.000 0.000 0.198 91 Q C 1.676 177.651 176.000 -0.042 0.000 0.969 91 Q CA 1.894 57.678 55.803 -0.032 0.000 0.838 91 Q CB -0.322 28.398 28.738 -0.028 0.000 0.900 91 Q HN 0.722 nan 8.270 nan 0.000 0.436 92 Q N -0.287 119.507 119.800 -0.010 0.000 2.096 92 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 92 Q C 2.034 178.035 176.000 0.002 0.000 0.982 92 Q CA 2.170 57.972 55.803 -0.001 0.000 0.850 92 Q CB -0.632 28.113 28.738 0.013 0.000 0.901 92 Q HN 0.294 nan 8.270 nan 0.000 0.422 93 T N 0.643 115.212 114.554 0.024 0.000 2.746 93 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 93 T C 1.600 176.285 174.700 -0.024 0.000 1.039 93 T CA 1.156 63.292 62.100 0.061 0.000 1.142 93 T CB -0.267 68.691 68.868 0.152 0.000 0.866 93 T HN 0.188 nan 8.240 nan 0.000 0.444 94 L N 0.838 121.950 121.223 -0.185 0.000 2.072 94 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 94 L C 2.444 179.158 176.870 -0.260 0.000 1.079 94 L CA 1.766 56.275 54.840 -0.551 0.000 0.752 94 L CB -1.166 40.480 42.059 -0.687 0.000 0.906 94 L HN 0.143 nan 8.230 nan 0.000 0.436 95 T N 0.110 114.580 114.554 -0.140 0.000 2.665 95 T HA -0.282 4.067 4.350 -0.000 0.000 0.268 95 T C 1.956 176.675 174.700 0.032 0.000 1.035 95 T CA 2.031 64.102 62.100 -0.048 0.000 1.151 95 T CB -0.364 68.487 68.868 -0.028 0.000 0.862 95 T HN 0.433 nan 8.240 nan 0.000 0.438 96 R N 0.392 120.904 120.500 0.020 0.000 2.092 96 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 96 R C 2.449 178.786 176.300 0.062 0.000 1.119 96 R CA 1.644 57.773 56.100 0.049 0.000 0.970 96 R CB -0.611 29.714 30.300 0.042 0.000 0.864 96 R HN 0.221 nan 8.270 nan 0.000 0.440 97 T N 0.596 115.173 114.554 0.037 0.000 2.708 97 T HA -0.133 4.216 4.350 -0.000 0.000 0.266 97 T C 1.267 176.012 174.700 0.074 0.000 1.037 97 T CA 1.505 63.634 62.100 0.049 0.000 1.146 97 T CB -0.331 68.558 68.868 0.036 0.000 0.865 97 T HN 0.235 nan 8.240 nan 0.000 0.435 98 F N 2.070 121.965 119.950 -0.092 0.000 2.095 98 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 98 F C 2.344 178.222 175.800 0.131 0.000 1.104 98 F CA 1.841 59.842 58.000 0.002 0.000 1.232 98 F CB -0.230 38.732 39.000 -0.062 0.000 0.987 98 F HN 0.011 nan 8.300 nan 0.000 0.475 99 K N 0.400 120.965 120.400 0.275 0.000 2.103 99 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 99 K C 1.675 178.343 176.600 0.114 0.000 1.048 99 K CA 2.042 58.450 56.287 0.202 0.000 0.930 99 K CB -0.351 32.237 32.500 0.147 0.000 0.716 99 K HN 0.175 nan 8.250 nan 0.000 0.444 100 N N -0.852 117.894 118.700 0.077 0.000 2.270 100 N HA -0.122 4.618 4.740 -0.000 0.000 0.181 100 N C 1.236 176.731 175.510 -0.024 0.000 1.016 100 N CA 1.048 54.116 53.050 0.031 0.000 0.870 100 N CB -0.222 38.288 38.487 0.038 0.000 0.979 100 N HN 0.337 nan 8.380 nan 0.000 0.431 101 Y N -1.156 119.016 120.300 -0.214 0.000 2.436 101 Y HA 0.172 4.722 4.550 -0.000 0.000 0.288 101 Y C 0.956 176.513 175.900 -0.572 0.000 1.112 101 Y CA 0.897 58.738 58.100 -0.432 0.000 1.220 101 Y CB 0.110 38.191 38.460 -0.633 0.000 1.073 101 Y HN -0.114 nan 8.280 nan 0.000 0.552 102 F N -0.349 119.559 119.950 -0.069 0.000 2.712 102 F HA 0.198 4.724 4.527 -0.000 0.000 0.297 102 F C 0.493 176.295 175.800 0.003 0.000 1.114 102 F CA 0.153 58.110 58.000 -0.071 0.000 1.305 102 F CB 0.367 39.221 39.000 -0.242 0.000 1.086 102 F HN -0.144 nan 8.300 nan 0.000 0.599 103 D N 0.621 121.126 120.400 0.176 0.000 3.068 103 D HA -0.123 4.517 4.640 -0.000 0.000 0.218 103 D C -0.766 175.637 176.300 0.172 0.000 1.145 103 D CA 0.530 54.610 54.000 0.133 0.000 0.896 103 D CB -1.433 39.418 40.800 0.085 0.000 1.105 103 D HN 0.066 nan 8.370 nan 0.000 0.423 104 V N -0.222 119.844 119.914 0.253 0.000 2.711 104 V HA 0.327 4.447 4.120 -0.000 0.000 0.304 104 V C -2.256 174.059 176.094 0.367 0.000 1.097 104 V CA -1.375 61.087 62.300 0.271 0.000 0.906 104 V CB 2.629 34.641 31.823 0.316 0.000 1.015 104 V HN -0.232 nan 8.190 nan 0.000 0.427 105 P HA 0.220 nan 4.420 nan 0.000 0.271 105 P C -2.132 175.300 177.300 0.220 0.000 1.244 105 P CA -1.058 62.187 63.100 0.241 0.000 0.793 105 P CB 0.257 32.032 31.700 0.124 0.000 0.984 106 P HA -0.186 nan 4.420 nan 0.000 0.215 106 P C 1.469 178.712 177.300 -0.095 0.000 1.157 106 P CA 1.579 64.388 63.100 -0.485 0.000 0.863 106 P CB -0.366 30.911 31.700 -0.705 0.000 0.787 107 H N 0.071 119.080 119.070 -0.101 0.000 2.299 107 H HA -0.101 4.455 4.556 -0.000 0.000 0.302 107 H C 2.155 177.492 175.328 0.014 0.000 1.078 107 H CA 1.566 57.589 56.048 -0.042 0.000 1.323 107 H CB 0.011 29.751 29.762 -0.036 0.000 1.381 107 H HN -0.083 nan 8.280 nan 0.000 0.498 108 K N -0.116 120.208 120.400 -0.127 0.000 2.074 108 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 108 K C 2.164 178.746 176.600 -0.032 0.000 1.048 108 K CA 1.805 58.015 56.287 -0.129 0.000 0.926 108 K CB -0.379 32.108 32.500 -0.022 0.000 0.713 108 K HN 0.290 nan 8.250 nan 0.000 0.444 109 Y N 1.124 121.402 120.300 -0.036 0.000 2.274 109 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 109 Y C 2.281 178.156 175.900 -0.041 0.000 1.145 109 Y CA 1.954 60.051 58.100 -0.005 0.000 1.203 109 Y CB -0.107 38.432 38.460 0.131 0.000 0.984 109 Y HN 0.078 nan 8.280 nan 0.000 0.533 110 R N 0.153 120.734 120.500 0.135 0.000 2.092 110 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 110 R C 1.071 177.362 176.300 -0.017 0.000 1.119 110 R CA 1.792 57.948 56.100 0.093 0.000 0.970 110 R CB -0.275 30.106 30.300 0.135 0.000 0.864 110 R HN 0.246 nan 8.270 nan 0.000 0.440 111 M N 2.146 121.685 119.600 -0.101 0.000 2.853 111 M HA 0.161 4.641 4.480 -0.000 0.000 0.274 111 M C -0.565 175.662 176.300 -0.122 0.000 1.289 111 M CA 0.115 55.347 55.300 -0.114 0.000 1.031 111 M CB 0.334 32.825 32.600 -0.181 0.000 1.352 111 M HN 0.154 nan 8.290 nan 0.000 0.485 112 T N -3.402 111.061 114.554 -0.151 0.000 2.921 112 T HA 0.441 4.791 4.350 -0.000 0.000 0.297 112 T C 0.561 175.156 174.700 -0.176 0.000 1.013 112 T CA -0.888 61.115 62.100 -0.161 0.000 0.990 112 T CB 1.884 70.636 68.868 -0.193 0.000 1.023 112 T HN 0.150 nan 8.240 nan 0.000 0.447 113 N N 2.055 120.679 118.700 -0.125 0.000 2.124 113 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 113 N C 1.902 177.335 175.510 -0.128 0.000 1.045 113 N CA 0.865 53.849 53.050 -0.110 0.000 0.846 113 N CB -0.262 38.181 38.487 -0.072 0.000 1.020 113 N HN 0.562 nan 8.380 nan 0.000 0.432 114 M N 1.109 120.644 119.600 -0.109 0.000 2.103 114 M HA -0.205 4.275 4.480 -0.000 0.000 0.255 114 M C 0.377 176.597 176.300 -0.134 0.000 1.074 114 M CA 1.287 56.527 55.300 -0.100 0.000 1.090 114 M CB -0.368 32.185 32.600 -0.079 0.000 1.325 114 M HN 0.075 nan 8.290 nan 0.000 0.403 115 Q N 0.861 120.546 119.800 -0.191 0.000 2.362 115 Q HA 0.062 4.402 4.340 -0.000 0.000 0.305 115 Q C 0.062 175.897 176.000 -0.275 0.000 1.120 115 Q CA 0.825 56.463 55.803 -0.274 0.000 1.011 115 Q CB 0.213 28.640 28.738 -0.518 0.000 1.048 115 Q HN 0.380 nan 8.270 nan 0.000 0.386 116 G N 2.066 110.751 108.800 -0.192 0.000 2.990 116 G HA2 0.158 4.118 3.960 -0.000 0.000 0.208 116 G HA3 0.158 4.118 3.960 -0.000 0.000 0.208 116 G C -0.140 174.563 174.900 -0.330 0.000 1.334 116 G CA -0.480 44.498 45.100 -0.204 0.000 1.024 116 G HN 0.671 nan 8.290 nan 0.000 0.574 117 E N -0.039 119.899 120.200 -0.438 0.000 2.510 117 E HA -0.014 4.335 4.350 -0.000 0.000 0.202 117 E C 1.249 177.503 176.600 -0.577 0.000 1.072 117 E CA 0.270 56.149 56.400 -0.868 0.000 0.883 117 E CB -0.134 29.310 29.700 -0.427 0.000 0.818 117 E HN 0.310 nan 8.360 nan 0.000 0.548 118 S N 0.696 116.267 115.700 -0.215 0.000 2.784 118 S HA -0.169 4.301 4.470 -0.000 0.000 0.322 118 S C 0.183 174.919 174.600 0.227 0.000 1.234 118 S CA 0.861 59.067 58.200 0.010 0.000 1.064 118 S CB -0.140 63.090 63.200 0.051 0.000 0.787 118 S HN 0.521 nan 8.310 nan 0.000 0.506 119 R N 0.740 121.358 120.500 0.197 0.000 3.892 119 R HA -0.153 4.186 4.340 -0.000 0.000 0.441 119 R C -0.700 175.847 176.300 0.412 0.000 1.052 119 R CA 0.796 57.022 56.100 0.210 0.000 1.190 119 R CB -2.430 27.898 30.300 0.048 0.000 1.808 119 R HN 0.491 nan 8.270 nan 0.000 0.538 120 F N 1.609 121.636 119.950 0.127 0.000 2.529 120 F HA 0.258 4.785 4.527 -0.000 0.000 0.365 120 F C 0.817 176.530 175.800 -0.145 0.000 1.102 120 F CA -0.847 57.146 58.000 -0.012 0.000 1.271 120 F CB 0.495 39.423 39.000 -0.119 0.000 1.120 120 F HN -0.034 nan 8.300 nan 0.000 0.579 121 L N 4.782 125.967 121.223 -0.063 0.000 2.307 121 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 121 L C -0.931 175.823 176.870 -0.193 0.000 1.023 121 L CA -0.496 54.306 54.840 -0.062 0.000 0.810 121 L CB 1.029 43.103 42.059 0.024 0.000 1.231 121 L HN 0.560 nan 8.230 nan 0.000 0.423 122 H N 4.941 124.081 119.070 0.116 0.000 2.533 122 H HA 0.376 4.932 4.556 -0.000 0.000 0.343 122 H C -1.706 173.683 175.328 0.102 0.000 1.160 122 H CA -1.510 54.589 56.048 0.086 0.000 1.218 122 H CB 1.100 30.925 29.762 0.104 0.000 1.566 122 H HN 0.502 nan 8.280 nan 0.000 0.522 123 P HA -0.277 nan 4.420 nan 0.000 0.221 123 P C -0.784 176.655 177.300 0.232 0.000 1.156 123 P CA 1.672 64.888 63.100 0.194 0.000 0.817 123 P CB -0.067 31.706 31.700 0.121 0.000 0.731 124 L N 0.000 121.343 121.223 0.201 0.000 2.949 124 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 124 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 124 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502