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 1sxr_1_A DATA FIRST_RESID 11 DATA SEQUENCE cPTIKLKRQW GGKPSLGLHY QVRPIRYVVI HHTVTGEcSG LLKcAEILQN DATA SEQUENCE MQAYHQNELD FNDISYNFLI GNDGIVYEGT GWGLRGAHTY GYNAIGTGIA DATA SEQUENCE FIGNFVDKLP SDAALQAAKD LLAcGVQQGE LSEDYALIAG SQVISTQSPG DATA SEQUENCE LTLYNEIQEW PHWLSNPHHH HHH 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 11 c HA 0.000 nan 4.570 nan 0.000 0.325 11 c C 0.000 174.079 174.090 -0.019 0.000 1.270 11 c CA 0.000 56.320 56.329 -0.014 0.000 1.963 11 c CB 0.000 42.507 42.510 -0.005 0.000 2.134 12 P HA 0.279 nan 4.420 nan 0.000 0.274 12 P C -0.296 176.982 177.300 -0.036 0.000 1.231 12 P CA 0.214 63.286 63.100 -0.047 0.000 0.790 12 P CB 0.690 32.342 31.700 -0.080 0.000 0.951 13 T N 1.918 116.450 114.554 -0.036 0.000 2.729 13 T HA 0.367 4.716 4.350 -0.002 0.000 0.296 13 T C 0.196 174.876 174.700 -0.033 0.000 0.928 13 T CA -0.593 61.496 62.100 -0.018 0.000 1.045 13 T CB -0.729 68.132 68.868 -0.012 0.000 0.902 13 T HN 0.190 nan 8.240 nan 0.000 0.500 14 I N 4.762 125.333 120.570 0.001 0.000 2.395 14 I HA 0.294 4.463 4.170 -0.002 0.000 0.289 14 I C 0.263 176.413 176.117 0.056 0.000 1.023 14 I CA -0.872 60.436 61.300 0.013 0.000 1.350 14 I CB 1.090 39.136 38.000 0.076 0.000 1.409 14 I HN 0.368 nan 8.210 nan 0.000 0.507 15 K N 7.020 127.447 120.400 0.044 0.000 2.262 15 K HA 0.385 4.704 4.320 -0.002 0.000 0.288 15 K C -0.463 176.320 176.600 0.305 0.000 1.090 15 K CA -0.067 56.307 56.287 0.144 0.000 0.918 15 K CB 0.069 32.632 32.500 0.106 0.000 1.139 15 K HN 0.419 nan 8.250 nan 0.000 0.462 16 L N 2.081 123.421 121.223 0.195 0.000 2.476 16 L HA 0.099 4.438 4.340 -0.002 0.000 0.264 16 L C 1.835 178.695 176.870 -0.017 0.000 1.224 16 L CA -0.415 54.508 54.840 0.139 0.000 0.821 16 L CB 0.247 42.346 42.059 0.067 0.000 1.101 16 L HN 0.513 nan 8.230 nan 0.000 0.488 17 K N 1.208 121.494 120.400 -0.190 0.000 2.059 17 K HA -0.247 4.072 4.320 -0.002 0.000 0.212 17 K C 2.124 178.271 176.600 -0.756 0.000 1.050 17 K CA 2.077 57.919 56.287 -0.742 0.000 0.927 17 K CB -0.233 32.003 32.500 -0.441 0.000 0.714 17 K HN 0.548 nan 8.250 nan 0.000 0.447 18 R N 0.406 120.699 120.500 -0.344 0.000 2.117 18 R HA -0.204 4.135 4.340 -0.002 0.000 0.243 18 R C 2.026 178.240 176.300 -0.143 0.000 1.143 18 R CA 2.095 58.065 56.100 -0.217 0.000 0.968 18 R CB -0.263 29.972 30.300 -0.107 0.000 0.863 18 R HN 0.425 nan 8.270 nan 0.000 0.444 19 Q N -0.335 119.420 119.800 -0.074 0.000 2.297 19 Q HA -0.114 4.225 4.340 -0.002 0.000 0.204 19 Q C 1.321 177.425 176.000 0.175 0.000 0.962 19 Q CA 1.365 57.205 55.803 0.061 0.000 0.879 19 Q CB 0.007 28.816 28.738 0.118 0.000 0.947 19 Q HN 0.689 nan 8.270 nan 0.000 0.462 20 W N -1.382 119.976 121.300 0.097 0.000 3.239 20 W HA 0.467 5.126 4.660 -0.002 0.000 0.348 20 W C 0.323 176.868 176.519 0.043 0.000 1.183 20 W CA 0.152 57.550 57.345 0.089 0.000 1.819 20 W CB 0.105 29.637 29.460 0.121 0.000 1.091 20 W HN 0.154 nan 8.180 nan 0.000 0.629 21 G N 1.434 110.191 108.800 -0.070 0.000 2.136 21 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.242 21 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.242 21 G C 0.466 175.233 174.900 -0.221 0.000 0.989 21 G CA -0.177 44.877 45.100 -0.077 0.000 0.682 21 G HN 0.666 nan 8.290 nan 0.000 0.522 22 G N -0.484 107.871 108.800 -0.742 0.000 2.539 22 G HA2 0.544 4.503 3.960 -0.002 0.000 0.258 22 G HA3 0.544 4.503 3.960 -0.002 0.000 0.258 22 G C 0.189 174.829 174.900 -0.432 0.000 1.202 22 G CA -0.328 44.234 45.100 -0.897 0.000 0.851 22 G HN 0.435 nan 8.290 nan 0.000 0.556 23 K N 1.118 121.381 120.400 -0.228 0.000 2.090 23 K HA 0.331 4.650 4.320 -0.002 0.000 0.249 23 K C -2.331 174.204 176.600 -0.108 0.000 0.995 23 K CA -1.413 54.802 56.287 -0.121 0.000 0.914 23 K CB 1.305 33.781 32.500 -0.041 0.000 1.057 23 K HN 0.231 nan 8.250 nan 0.000 0.462 24 P HA -0.049 nan 4.420 nan 0.000 0.269 24 P C -0.420 176.864 177.300 -0.026 0.000 1.215 24 P CA -0.144 62.924 63.100 -0.054 0.000 0.780 24 P CB 0.649 32.326 31.700 -0.039 0.000 0.898 25 S N 1.035 116.722 115.700 -0.022 0.000 2.566 25 S HA 0.036 4.505 4.470 -0.002 0.000 0.280 25 S C 1.171 175.769 174.600 -0.003 0.000 1.343 25 S CA -0.209 57.987 58.200 -0.005 0.000 1.036 25 S CB -0.376 62.809 63.200 -0.026 0.000 0.866 25 S HN 0.307 nan 8.310 nan 0.000 0.526 26 L N 3.372 124.604 121.223 0.016 0.000 2.591 26 L HA 0.333 4.671 4.340 -0.002 0.000 0.228 26 L C 1.157 178.033 176.870 0.010 0.000 1.133 26 L CA 0.235 55.085 54.840 0.017 0.000 0.880 26 L CB -0.276 41.803 42.059 0.033 0.000 1.033 26 L HN 0.818 nan 8.230 nan 0.000 0.450 27 G N 0.499 109.295 108.800 -0.008 0.000 2.139 27 G HA2 0.354 4.313 3.960 -0.002 0.000 0.315 27 G HA3 0.354 4.313 3.960 -0.002 0.000 0.315 27 G C -1.263 173.546 174.900 -0.153 0.000 1.599 27 G CA -0.704 44.360 45.100 -0.060 0.000 0.960 27 G HN -0.101 nan 8.290 nan 0.000 0.615 28 L N 3.530 124.582 121.223 -0.286 0.000 2.292 28 L HA 0.528 4.867 4.340 -0.002 0.000 0.284 28 L C -0.158 176.310 176.870 -0.669 0.000 1.065 28 L CA -0.756 53.836 54.840 -0.414 0.000 0.806 28 L CB 1.112 42.922 42.059 -0.414 0.000 1.175 28 L HN 0.465 nan 8.230 nan 0.000 0.431 29 H N 3.293 122.156 119.070 -0.345 0.000 2.727 29 H HA 0.291 4.845 4.556 -0.002 0.000 0.330 29 H C -1.075 174.097 175.328 -0.259 0.000 0.986 29 H CA -0.555 55.374 56.048 -0.198 0.000 1.251 29 H CB 1.292 31.003 29.762 -0.085 0.000 1.493 29 H HN 0.395 nan 8.280 nan 0.000 0.515 30 Y N 1.368 121.727 120.300 0.098 0.000 2.301 30 Y HA 0.147 4.696 4.550 -0.002 0.000 0.325 30 Y C 1.121 177.072 175.900 0.086 0.000 1.203 30 Y CA -0.340 57.807 58.100 0.079 0.000 1.255 30 Y CB 1.112 39.602 38.460 0.051 0.000 1.232 30 Y HN 0.438 nan 8.280 nan 0.000 0.501 31 Q N 0.748 120.679 119.800 0.218 0.000 2.193 31 Q HA 0.513 4.852 4.340 -0.002 0.000 0.246 31 Q C -1.074 175.018 176.000 0.153 0.000 0.959 31 Q CA -1.077 54.824 55.803 0.163 0.000 0.904 31 Q CB 1.769 30.602 28.738 0.158 0.000 1.238 31 Q HN 0.398 nan 8.270 nan 0.000 0.469 32 V N 2.188 122.171 119.914 0.116 0.000 2.406 32 V HA 0.261 4.380 4.120 -0.002 0.000 0.272 32 V C 0.055 176.201 176.094 0.087 0.000 1.043 32 V CA -0.202 62.152 62.300 0.090 0.000 0.915 32 V CB 0.722 32.587 31.823 0.070 0.000 0.988 32 V HN 0.595 nan 8.190 nan 0.000 0.466 33 R N 5.239 125.781 120.500 0.069 0.000 2.598 33 R HA 0.569 4.908 4.340 -0.002 0.000 0.279 33 R C -2.319 174.000 176.300 0.031 0.000 0.984 33 R CA -1.552 54.579 56.100 0.051 0.000 0.999 33 R CB 1.200 31.520 30.300 0.032 0.000 1.114 33 R HN 0.540 nan 8.270 nan 0.000 0.493 34 P HA 0.220 nan 4.420 nan 0.000 0.281 34 P C -0.443 176.890 177.300 0.056 0.000 1.249 34 P CA -0.409 62.701 63.100 0.018 0.000 0.810 34 P CB 0.797 32.498 31.700 0.000 0.000 1.008 35 I N 2.778 123.394 120.570 0.077 0.000 2.519 35 I HA 0.127 4.296 4.170 -0.002 0.000 0.287 35 I C 1.675 177.863 176.117 0.118 0.000 1.047 35 I CA -0.048 61.332 61.300 0.134 0.000 1.381 35 I CB 0.779 38.896 38.000 0.195 0.000 1.417 35 I HN 0.429 nan 8.210 nan 0.000 0.540 36 R N 4.280 124.854 120.500 0.122 0.000 2.397 36 R HA 0.178 4.517 4.340 -0.002 0.000 0.241 36 R C -0.926 175.255 176.300 -0.197 0.000 0.914 36 R CA 0.105 56.186 56.100 -0.031 0.000 1.071 36 R CB 0.495 30.713 30.300 -0.137 0.000 1.116 36 R HN 0.430 nan 8.270 nan 0.000 0.524 37 Y N -0.457 119.987 120.300 0.239 0.000 2.442 37 Y HA 0.380 4.929 4.550 -0.001 0.000 0.344 37 Y C -0.421 175.615 175.900 0.227 0.000 0.976 37 Y CA -1.028 57.230 58.100 0.265 0.000 1.040 37 Y CB 2.242 40.911 38.460 0.348 0.000 1.228 37 Y HN -0.366 nan 8.280 nan 0.000 0.451 38 V N 4.259 124.391 119.914 0.364 0.000 2.487 38 V HA 0.542 4.661 4.120 -0.002 0.000 0.298 38 V C -0.827 175.385 176.094 0.196 0.000 1.028 38 V CA -0.915 61.524 62.300 0.232 0.000 0.860 38 V CB 1.742 33.654 31.823 0.148 0.000 0.991 38 V HN 0.520 nan 8.190 nan 0.000 0.427 39 V N 5.787 125.776 119.914 0.125 0.000 2.384 39 V HA 0.497 4.616 4.120 -0.002 0.000 0.287 39 V C -0.209 175.878 176.094 -0.012 0.000 1.020 39 V CA -0.604 61.716 62.300 0.033 0.000 0.850 39 V CB 1.672 33.545 31.823 0.082 0.000 0.987 39 V HN 0.567 nan 8.190 nan 0.000 0.436 40 I N 4.814 125.343 120.570 -0.068 0.000 2.353 40 I HA 0.531 4.700 4.170 -0.002 0.000 0.293 40 I C 0.136 176.144 176.117 -0.182 0.000 0.992 40 I CA -0.059 61.221 61.300 -0.032 0.000 1.268 40 I CB 0.884 38.902 38.000 0.029 0.000 1.387 40 I HN 0.608 nan 8.210 nan 0.000 0.478 41 H N 4.260 123.386 119.070 0.094 0.000 2.907 41 H HA 0.504 5.059 4.556 -0.002 0.000 0.361 41 H C -0.685 174.772 175.328 0.216 0.000 1.194 41 H CA -0.430 55.696 56.048 0.131 0.000 1.152 41 H CB 2.393 32.252 29.762 0.162 0.000 1.867 41 H HN 0.606 nan 8.280 nan 0.000 0.561 42 H N -1.547 117.702 119.070 0.299 0.000 2.731 42 H HA 0.226 4.781 4.556 -0.002 0.000 0.368 42 H C 0.491 175.913 175.328 0.156 0.000 1.168 42 H CA -0.459 55.754 56.048 0.275 0.000 1.181 42 H CB 0.691 30.694 29.762 0.401 0.000 1.743 42 H HN 0.603 nan 8.280 nan 0.000 0.547 43 T N -2.198 112.407 114.554 0.086 0.000 3.067 43 T HA 0.143 4.492 4.350 -0.002 0.000 0.257 43 T C 1.213 175.842 174.700 -0.117 0.000 1.105 43 T CA 0.726 62.838 62.100 0.019 0.000 1.104 43 T CB -0.397 68.475 68.868 0.005 0.000 0.925 43 T HN 0.486 nan 8.240 nan 0.000 0.498 44 V N 0.244 119.908 119.914 -0.416 0.000 0.550 44 V HA -0.293 3.826 4.120 -0.002 0.000 0.092 44 V C 1.140 177.083 176.094 -0.253 0.000 2.065 44 V CA 2.217 64.248 62.300 -0.450 0.000 3.496 44 V CB -2.618 29.017 31.823 -0.312 0.000 0.788 44 V HN 1.005 nan 8.190 nan 0.000 0.820 45 T N -0.987 113.475 114.554 -0.152 0.000 2.922 45 T HA 0.597 4.946 4.350 -0.002 0.000 0.285 45 T C 0.964 175.598 174.700 -0.110 0.000 1.005 45 T CA 0.416 62.442 62.100 -0.124 0.000 1.061 45 T CB 1.515 70.319 68.868 -0.106 0.000 1.007 45 T HN 2.468 nan 8.240 nan 0.000 0.502 46 G N 0.536 109.271 108.800 -0.107 0.000 2.154 46 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.186 46 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.186 46 G C -0.165 174.683 174.900 -0.088 0.000 1.000 46 G CA -0.077 44.962 45.100 -0.102 0.000 0.664 46 G HN 1.108 nan 8.290 nan 0.000 0.513 47 E N 0.460 120.612 120.200 -0.080 0.000 2.502 47 E HA 0.359 4.708 4.350 -0.002 0.000 0.261 47 E C 0.733 177.317 176.600 -0.027 0.000 0.974 47 E CA 0.646 57.021 56.400 -0.042 0.000 0.936 47 E CB 0.083 29.750 29.700 -0.055 0.000 0.926 47 E HN 1.054 nan 8.360 nan 0.000 0.459 48 c N 1.567 120.168 118.600 0.003 0.000 3.284 48 c HA 0.651 5.220 4.570 -0.002 0.000 0.338 48 c C -0.596 173.521 174.090 0.046 0.000 1.237 48 c CA -1.046 55.283 56.329 -0.000 0.000 1.276 48 c CB 1.190 43.669 42.510 -0.052 0.000 1.601 48 c HN 0.558 nan 8.230 nan 0.000 0.494 49 S N 1.207 116.936 115.700 0.049 0.000 2.596 49 S HA 0.785 5.254 4.470 -0.002 0.000 0.318 49 S C 0.030 174.680 174.600 0.083 0.000 1.097 49 S CA 1.239 59.484 58.200 0.074 0.000 1.080 49 S CB 0.252 63.487 63.200 0.059 0.000 0.991 49 S HN 3.057 nan 8.310 nan 0.000 0.471 50 G N 3.455 112.331 108.800 0.127 0.000 2.712 50 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.686 50 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.686 50 G C 0.330 175.340 174.900 0.183 0.000 1.321 50 G CA -0.248 44.934 45.100 0.136 0.000 0.813 50 G HN 1.231 nan 8.290 nan 0.000 0.599 51 L N 0.828 122.177 121.223 0.210 0.000 2.046 51 L HA 0.034 4.373 4.340 -0.002 0.000 0.208 51 L C 2.891 179.853 176.870 0.152 0.000 1.077 51 L CA 1.979 56.978 54.840 0.264 0.000 0.747 51 L CB -0.342 41.862 42.059 0.241 0.000 0.896 51 L HN 0.688 nan 8.230 nan 0.000 0.432 52 L N -0.327 120.960 121.223 0.106 0.000 2.012 52 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 52 L C 2.738 179.638 176.870 0.050 0.000 1.073 52 L CA 1.450 56.335 54.840 0.074 0.000 0.748 52 L CB -0.560 41.533 42.059 0.057 0.000 0.891 52 L HN 0.331 nan 8.230 nan 0.000 0.431 53 K N -0.859 119.564 120.400 0.037 0.000 2.076 53 K HA -0.051 4.268 4.320 -0.002 0.000 0.204 53 K C 2.087 178.666 176.600 -0.034 0.000 1.051 53 K CA 1.137 57.428 56.287 0.006 0.000 0.949 53 K CB -0.625 31.880 32.500 0.007 0.000 0.726 53 K HN 0.366 nan 8.250 nan 0.000 0.443 54 c N 1.170 119.736 118.600 -0.056 0.000 2.432 54 c HA 0.012 4.581 4.570 -0.002 0.000 0.280 54 c C 2.845 176.780 174.090 -0.258 0.000 1.353 54 c CA 0.580 56.778 56.329 -0.219 0.000 1.766 54 c CB -0.924 41.339 42.510 -0.412 0.000 1.924 54 c HN 0.485 nan 8.230 nan 0.000 0.509 55 A N 0.458 123.225 122.820 -0.088 0.000 1.883 55 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 55 A C 2.154 179.753 177.584 0.025 0.000 1.186 55 A CA 2.001 54.052 52.037 0.022 0.000 0.624 55 A CB -0.651 18.448 19.000 0.166 0.000 0.822 55 A HN 0.699 nan 8.150 nan 0.000 0.444 56 E N -0.431 119.771 120.200 0.005 0.000 2.106 56 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 56 E C 1.870 178.448 176.600 -0.036 0.000 0.984 56 E CA 1.024 57.429 56.400 0.010 0.000 0.806 56 E CB -0.196 29.506 29.700 0.003 0.000 0.750 56 E HN 0.672 nan 8.360 nan 0.000 0.458 57 I N 0.767 121.279 120.570 -0.097 0.000 2.226 57 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 57 I C 2.288 178.293 176.117 -0.188 0.000 1.100 57 I CA 0.964 62.181 61.300 -0.137 0.000 1.374 57 I CB -0.105 37.798 38.000 -0.161 0.000 1.057 57 I HN 0.191 nan 8.210 nan 0.000 0.413 58 L N -0.304 120.735 121.223 -0.306 0.000 2.109 58 L HA -0.204 4.135 4.340 -0.002 0.000 0.207 58 L C 2.595 179.387 176.870 -0.130 0.000 1.086 58 L CA 1.199 55.746 54.840 -0.488 0.000 0.760 58 L CB -0.563 40.771 42.059 -1.208 0.000 0.910 58 L HN 0.268 nan 8.230 nan 0.000 0.437 59 Q N -0.108 119.761 119.800 0.115 0.000 2.096 59 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 59 Q C 1.952 178.020 176.000 0.114 0.000 0.982 59 Q CA 1.577 57.529 55.803 0.249 0.000 0.850 59 Q CB -0.142 28.712 28.738 0.194 0.000 0.901 59 Q HN 0.496 nan 8.270 nan 0.000 0.422 60 N N 0.107 118.828 118.700 0.036 0.000 2.300 60 N HA -0.078 4.661 4.740 -0.002 0.000 0.179 60 N C 1.624 177.138 175.510 0.007 0.000 1.016 60 N CA 0.752 53.813 53.050 0.018 0.000 0.876 60 N CB -0.106 38.374 38.487 -0.011 0.000 0.979 60 N HN 0.271 nan 8.380 nan 0.000 0.432 61 M N 1.060 120.624 119.600 -0.060 0.000 2.086 61 M HA -0.214 4.265 4.480 -0.002 0.000 0.261 61 M C 2.251 178.444 176.300 -0.179 0.000 1.067 61 M CA 1.536 56.754 55.300 -0.137 0.000 1.116 61 M CB -0.048 32.416 32.600 -0.226 0.000 1.348 61 M HN 0.076 nan 8.290 nan 0.000 0.407 62 Q N -0.115 119.653 119.800 -0.054 0.000 2.096 62 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 62 Q C 1.875 177.931 176.000 0.094 0.000 0.982 62 Q CA 2.104 57.947 55.803 0.066 0.000 0.850 62 Q CB -0.222 28.662 28.738 0.243 0.000 0.901 62 Q HN 0.681 nan 8.270 nan 0.000 0.422 63 A N -0.000 122.876 122.820 0.093 0.000 1.908 63 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 63 A C 1.901 179.555 177.584 0.117 0.000 1.181 63 A CA 1.552 53.643 52.037 0.090 0.000 0.627 63 A CB -1.120 17.928 19.000 0.080 0.000 0.818 63 A HN 0.688 nan 8.150 nan 0.000 0.445 64 Y N 0.342 120.642 120.300 0.000 0.000 2.145 64 Y HA -0.253 4.296 4.550 -0.002 0.000 0.286 64 Y C 2.370 178.312 175.900 0.070 0.000 1.145 64 Y CA 2.085 60.198 58.100 0.021 0.000 1.148 64 Y CB -0.819 37.657 38.460 0.027 0.000 0.981 64 Y HN 0.572 nan 8.280 nan 0.000 0.507 65 H N -0.884 118.093 119.070 -0.155 0.000 2.353 65 H HA -0.165 4.390 4.556 -0.002 0.000 0.300 65 H C 2.154 177.315 175.328 -0.279 0.000 1.090 65 H CA 1.281 57.148 56.048 -0.302 0.000 1.327 65 H CB 0.096 29.882 29.762 0.040 0.000 1.383 65 H HN 0.484 nan 8.280 nan 0.000 0.508 66 Q N 0.174 120.001 119.800 0.045 0.000 2.083 66 Q HA -0.086 4.253 4.340 -0.002 0.000 0.198 66 Q C 1.475 177.440 176.000 -0.057 0.000 0.969 66 Q CA 0.978 56.791 55.803 0.017 0.000 0.838 66 Q CB 0.248 29.020 28.738 0.057 0.000 0.900 66 Q HN 0.455 nan 8.270 nan 0.000 0.436 67 N N -0.695 117.968 118.700 -0.062 0.000 2.322 67 N HA -0.004 4.735 4.740 -0.002 0.000 0.181 67 N C 0.961 176.411 175.510 -0.100 0.000 1.088 67 N CA 0.513 53.530 53.050 -0.056 0.000 0.885 67 N CB 0.620 39.102 38.487 -0.008 0.000 1.013 67 N HN 0.158 nan 8.380 nan 0.000 0.472 68 E N 0.067 120.150 120.200 -0.194 0.000 2.332 68 E HA 0.254 4.603 4.350 -0.002 0.000 0.202 68 E C 1.550 177.904 176.600 -0.411 0.000 0.877 68 E CA 0.153 56.408 56.400 -0.242 0.000 0.979 68 E CB 0.529 30.127 29.700 -0.170 0.000 0.969 68 E HN 0.206 nan 8.360 nan 0.000 0.495 69 L N 1.077 121.900 121.223 -0.668 0.000 2.567 69 L HA 0.076 4.415 4.340 -0.002 0.000 0.225 69 L C -0.309 176.074 176.870 -0.813 0.000 1.119 69 L CA 0.124 54.411 54.840 -0.922 0.000 0.871 69 L CB -0.007 41.100 42.059 -1.587 0.000 1.036 69 L HN -0.071 nan 8.230 nan 0.000 0.459 70 D N -0.651 119.470 120.400 -0.465 0.000 2.981 70 D HA -0.180 4.459 4.640 -0.002 0.000 0.223 70 D C -0.239 176.053 176.300 -0.013 0.000 1.151 70 D CA 0.892 54.776 54.000 -0.193 0.000 0.827 70 D CB -1.275 39.453 40.800 -0.120 0.000 1.101 70 D HN 0.062 nan 8.370 nan 0.000 0.426 71 F N 0.547 120.440 119.950 -0.095 0.000 2.370 71 F HA 0.312 4.839 4.527 -0.001 0.000 0.319 71 F C 2.051 177.833 175.800 -0.029 0.000 1.129 71 F CA -1.161 56.791 58.000 -0.080 0.000 1.109 71 F CB 0.211 39.140 39.000 -0.117 0.000 1.262 71 F HN -0.295 nan 8.300 nan 0.000 0.534 72 N N -0.060 118.757 118.700 0.196 0.000 2.409 72 N HA -0.064 4.675 4.740 -0.002 0.000 0.179 72 N C -0.122 175.453 175.510 0.107 0.000 1.032 72 N CA 0.894 54.014 53.050 0.117 0.000 0.898 72 N CB 0.041 38.587 38.487 0.097 0.000 0.971 72 N HN 0.549 nan 8.380 nan 0.000 0.441 73 D N -1.423 119.065 120.400 0.146 0.000 2.713 73 D HA 0.271 4.910 4.640 -0.002 0.000 0.306 73 D C -0.613 175.825 176.300 0.229 0.000 1.299 73 D CA -0.639 53.447 54.000 0.143 0.000 0.823 73 D CB 1.328 42.176 40.800 0.081 0.000 1.353 73 D HN -0.263 nan 8.370 nan 0.000 0.447 74 I N 1.502 122.212 120.570 0.235 0.000 2.919 74 I HA -0.140 4.029 4.170 -0.002 0.000 0.303 74 I C 1.962 178.215 176.117 0.228 0.000 1.221 74 I CA 0.592 62.067 61.300 0.291 0.000 1.444 74 I CB 0.720 38.836 38.000 0.193 0.000 1.331 74 I HN 0.393 nan 8.210 nan 0.000 0.572 75 S N 5.535 121.386 115.700 0.252 0.000 2.383 75 S HA -0.130 4.339 4.470 -0.002 0.000 0.227 75 S C 0.505 174.980 174.600 -0.209 0.000 1.026 75 S CA 0.534 58.582 58.200 -0.254 0.000 0.981 75 S CB -0.225 62.592 63.200 -0.639 0.000 0.818 75 S HN 0.476 nan 8.310 nan 0.000 0.472 76 Y N 2.485 122.859 120.300 0.123 0.000 2.301 76 Y HA 0.425 4.974 4.550 -0.002 0.000 0.328 76 Y C 1.479 177.321 175.900 -0.097 0.000 1.242 76 Y CA -0.991 57.116 58.100 0.011 0.000 1.323 76 Y CB 0.146 38.598 38.460 -0.014 0.000 1.266 76 Y HN 0.018 nan 8.280 nan 0.000 0.527 77 N N 0.540 119.197 118.700 -0.072 0.000 2.216 77 N HA -0.008 4.731 4.740 -0.002 0.000 0.183 77 N C -1.001 173.977 175.510 -0.888 0.000 1.017 77 N CA 1.133 53.921 53.050 -0.437 0.000 0.861 77 N CB 0.035 38.267 38.487 -0.425 0.000 0.986 77 N HN 0.374 nan 8.380 nan 0.000 0.428 78 F N -0.907 118.980 119.950 -0.104 0.000 2.626 78 F HA 0.552 5.078 4.527 -0.002 0.000 0.311 78 F C -1.006 174.723 175.800 -0.118 0.000 1.088 78 F CA -1.026 56.892 58.000 -0.135 0.000 0.949 78 F CB 1.381 40.212 39.000 -0.282 0.000 1.322 78 F HN -0.330 nan 8.300 nan 0.000 0.461 79 L N 2.687 123.981 121.223 0.119 0.000 2.388 79 L HA 0.673 5.012 4.340 -0.002 0.000 0.264 79 L C -1.041 175.865 176.870 0.061 0.000 0.998 79 L CA -0.343 54.492 54.840 -0.009 0.000 0.817 79 L CB 2.294 44.322 42.059 -0.052 0.000 1.338 79 L HN 0.411 nan 8.230 nan 0.000 0.414 80 I N 1.123 121.668 120.570 -0.043 0.000 2.447 80 I HA 0.588 4.757 4.170 -0.002 0.000 0.287 80 I C 0.454 176.659 176.117 0.147 0.000 1.023 80 I CA -0.403 60.894 61.300 -0.005 0.000 1.083 80 I CB 1.920 39.773 38.000 -0.245 0.000 1.245 80 I HN 0.705 nan 8.210 nan 0.000 0.434 81 G N 2.760 111.712 108.800 0.254 0.000 2.535 81 G HA2 0.077 4.036 3.960 -0.002 0.000 0.303 81 G HA3 0.077 4.036 3.960 -0.002 0.000 0.303 81 G C 0.491 175.510 174.900 0.198 0.000 1.237 81 G CA -0.305 44.950 45.100 0.258 0.000 0.986 81 G HN 0.628 nan 8.290 nan 0.000 0.494 82 N N -0.574 118.233 118.700 0.178 0.000 2.223 82 N HA -0.094 4.645 4.740 -0.002 0.000 0.185 82 N C 1.273 176.848 175.510 0.108 0.000 1.016 82 N CA 1.174 54.314 53.050 0.150 0.000 0.863 82 N CB 0.106 38.670 38.487 0.127 0.000 0.983 82 N HN 0.380 nan 8.380 nan 0.000 0.429 83 D N -1.197 119.263 120.400 0.099 0.000 2.349 83 D HA 0.178 4.817 4.640 -0.002 0.000 0.224 83 D C 1.033 177.358 176.300 0.042 0.000 1.029 83 D CA 0.782 54.820 54.000 0.065 0.000 0.879 83 D CB -0.204 40.632 40.800 0.060 0.000 0.906 83 D HN 0.376 nan 8.370 nan 0.000 0.528 84 G N 0.673 109.504 108.800 0.052 0.000 2.157 84 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.248 84 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.248 84 G C 0.362 175.232 174.900 -0.049 0.000 0.979 84 G CA -0.247 44.865 45.100 0.020 0.000 0.650 84 G HN 0.359 nan 8.290 nan 0.000 0.529 85 I N 1.007 121.521 120.570 -0.092 0.000 2.588 85 I HA 0.275 4.444 4.170 -0.002 0.000 0.283 85 I C 0.790 176.665 176.117 -0.403 0.000 1.119 85 I CA -0.399 60.723 61.300 -0.296 0.000 1.419 85 I CB 1.295 39.015 38.000 -0.468 0.000 1.394 85 I HN -0.113 nan 8.210 nan 0.000 0.562 86 V N 7.636 127.321 119.914 -0.382 0.000 2.383 86 V HA 0.210 4.329 4.120 -0.002 0.000 0.275 86 V C -0.591 175.317 176.094 -0.310 0.000 1.036 86 V CA -0.452 61.683 62.300 -0.275 0.000 0.889 86 V CB 0.598 32.287 31.823 -0.223 0.000 0.985 86 V HN 0.362 nan 8.190 nan 0.000 0.459 87 Y N 2.253 122.576 120.300 0.039 0.000 2.330 87 Y HA 0.358 4.907 4.550 -0.001 0.000 0.336 87 Y C 0.641 176.683 175.900 0.237 0.000 1.036 87 Y CA -0.695 57.453 58.100 0.081 0.000 1.125 87 Y CB 1.081 39.415 38.460 -0.210 0.000 1.194 87 Y HN 0.635 nan 8.280 nan 0.000 0.469 88 E N 2.214 122.720 120.200 0.510 0.000 2.351 88 E HA 0.218 4.567 4.350 -0.002 0.000 0.266 88 E C 0.298 177.120 176.600 0.370 0.000 1.031 88 E CA 0.144 56.760 56.400 0.360 0.000 0.911 88 E CB 0.560 30.440 29.700 0.301 0.000 0.986 88 E HN 0.961 nan 8.360 nan 0.000 0.446 89 G N 2.602 111.424 108.800 0.037 0.000 3.226 89 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.190 89 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.190 89 G C 0.953 175.864 174.900 0.018 0.000 1.988 89 G CA 0.373 45.545 45.100 0.120 0.000 0.859 89 G HN 0.558 nan 8.290 nan 0.000 0.631 90 T N 0.512 115.016 114.554 -0.083 0.000 2.833 90 T HA 0.303 4.652 4.350 -0.002 0.000 0.269 90 T C 1.172 175.753 174.700 -0.199 0.000 1.054 90 T CA 1.876 63.914 62.100 -0.103 0.000 1.135 90 T CB -0.717 68.104 68.868 -0.079 0.000 0.869 90 T HN 1.612 nan 8.240 nan 0.000 0.466 91 G N -0.192 108.322 108.800 -0.477 0.000 2.756 91 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.678 91 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.678 91 G C -0.703 173.999 174.900 -0.330 0.000 1.349 91 G CA -0.753 44.026 45.100 -0.537 0.000 0.847 91 G HN 0.438 nan 8.290 nan 0.000 0.548 92 W N 0.235 121.557 121.300 0.036 0.000 2.223 92 W HA 0.391 5.050 4.660 -0.001 0.000 0.334 92 W C 1.513 178.091 176.519 0.098 0.000 1.334 92 W CA 1.406 58.855 57.345 0.173 0.000 1.246 92 W CB 0.797 30.408 29.460 0.253 0.000 1.184 92 W HN 2.105 nan 8.180 nan 0.000 0.563 93 G N 2.071 111.124 108.800 0.423 0.000 2.148 93 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.254 93 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.254 93 G C -0.510 174.501 174.900 0.185 0.000 0.981 93 G CA -0.217 45.051 45.100 0.281 0.000 0.670 93 G HN 0.416 nan 8.290 nan 0.000 0.528 94 L N -0.634 120.650 121.223 0.102 0.000 2.362 94 L HA 0.599 4.938 4.340 -0.002 0.000 0.271 94 L C 0.751 177.627 176.870 0.010 0.000 1.002 94 L CA -1.240 53.586 54.840 -0.023 0.000 0.818 94 L CB 1.902 43.897 42.059 -0.107 0.000 1.298 94 L HN 0.183 nan 8.230 nan 0.000 0.420 95 R N 0.943 121.443 120.500 -0.001 0.000 2.347 95 R HA 0.426 4.765 4.340 -0.002 0.000 0.304 95 R C 0.178 176.454 176.300 -0.041 0.000 1.072 95 R CA 0.107 56.207 56.100 0.000 0.000 0.980 95 R CB 0.863 31.157 30.300 -0.011 0.000 0.986 95 R HN 0.804 nan 8.270 nan 0.000 0.448 96 G N 1.519 110.294 108.800 -0.042 0.000 2.641 96 G HA2 0.510 4.469 3.960 -0.002 0.000 0.239 96 G HA3 0.510 4.469 3.960 -0.002 0.000 0.239 96 G C -0.587 174.117 174.900 -0.326 0.000 1.402 96 G CA -0.063 44.981 45.100 -0.093 0.000 1.046 96 G HN 0.673 nan 8.290 nan 0.000 0.565 97 A N -1.472 121.048 122.820 -0.501 0.000 2.573 97 A HA 0.417 4.736 4.320 -0.002 0.000 0.269 97 A C 0.812 177.930 177.584 -0.777 0.000 0.901 97 A CA 0.530 52.066 52.037 -0.836 0.000 1.066 97 A CB -0.576 17.487 19.000 -1.562 0.000 1.221 97 A HN 0.750 nan 8.150 nan 0.000 0.483 98 H N -1.995 116.848 119.070 -0.378 0.000 2.497 98 H HA 0.289 4.844 4.556 -0.002 0.000 0.282 98 H C 0.002 175.275 175.328 -0.092 0.000 1.003 98 H CA 1.275 57.128 56.048 -0.324 0.000 1.307 98 H CB 0.126 29.797 29.762 -0.153 0.000 1.437 98 H HN 0.092 nan 8.280 nan 0.000 0.544 99 T N 0.856 115.248 114.554 -0.270 0.000 3.187 99 T HA 0.076 4.425 4.350 -0.002 0.000 0.328 99 T C -1.460 173.248 174.700 0.012 0.000 0.951 99 T CA -0.844 61.319 62.100 0.104 0.000 1.049 99 T CB 0.287 69.383 68.868 0.379 0.000 1.015 99 T HN 0.331 nan 8.240 nan 0.000 0.461 100 Y N 2.667 122.956 120.300 -0.019 0.000 2.805 100 Y HA 0.295 4.844 4.550 -0.001 0.000 0.331 100 Y C 1.305 177.188 175.900 -0.028 0.000 1.241 100 Y CA 1.762 59.825 58.100 -0.062 0.000 1.546 100 Y CB -0.073 38.364 38.460 -0.039 0.000 1.248 100 Y HN 1.009 nan 8.280 nan 0.000 0.559 101 G N 3.957 112.152 108.800 -1.010 0.000 2.241 101 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.244 101 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.244 101 G C 0.189 174.670 174.900 -0.699 0.000 0.998 101 G CA 0.488 45.034 45.100 -0.924 0.000 0.621 101 G HN 0.715 nan 8.290 nan 0.000 0.519 102 Y N 0.619 120.743 120.300 -0.293 0.000 2.707 102 Y HA 0.324 4.873 4.550 -0.002 0.000 0.249 102 Y C 1.849 177.696 175.900 -0.089 0.000 1.166 102 Y CA -0.039 57.971 58.100 -0.151 0.000 1.184 102 Y CB 0.418 38.836 38.460 -0.069 0.000 1.240 102 Y HN 0.170 nan 8.280 nan 0.000 0.547 103 N N 0.538 119.147 118.700 -0.151 0.000 2.197 103 N HA -0.050 4.689 4.740 -0.002 0.000 0.184 103 N C 2.075 177.554 175.510 -0.052 0.000 1.030 103 N CA 1.299 54.227 53.050 -0.203 0.000 0.851 103 N CB -0.270 38.021 38.487 -0.327 0.000 1.003 103 N HN 0.338 nan 8.380 nan 0.000 0.430 104 A N 1.649 124.418 122.820 -0.085 0.000 1.933 104 A HA -0.055 4.264 4.320 -0.002 0.000 0.218 104 A C 2.004 179.613 177.584 0.041 0.000 1.175 104 A CA 1.088 53.109 52.037 -0.027 0.000 0.628 104 A CB -0.587 18.376 19.000 -0.063 0.000 0.814 104 A HN 0.466 nan 8.150 nan 0.000 0.444 105 I N -4.339 116.251 120.570 0.034 0.000 4.018 105 I HA 0.480 4.649 4.170 -0.002 0.000 0.337 105 I C 0.707 177.000 176.117 0.293 0.000 1.327 105 I CA 0.120 61.500 61.300 0.133 0.000 1.100 105 I CB 0.194 38.239 38.000 0.076 0.000 1.025 105 I HN 0.124 nan 8.210 nan 0.000 0.396 106 G N 0.470 109.453 108.800 0.305 0.000 2.605 106 G HA2 0.590 4.549 3.960 -0.002 0.000 0.296 106 G HA3 0.590 4.549 3.960 -0.002 0.000 0.296 106 G C -1.174 173.942 174.900 0.360 0.000 1.304 106 G CA -0.443 44.905 45.100 0.412 0.000 0.941 106 G HN 0.024 nan 8.290 nan 0.000 0.475 107 T N 0.456 115.192 114.554 0.303 0.000 2.756 107 T HA 0.575 4.924 4.350 -0.002 0.000 0.290 107 T C 0.493 175.211 174.700 0.031 0.000 0.985 107 T CA -0.122 62.105 62.100 0.211 0.000 0.955 107 T CB 1.350 70.390 68.868 0.287 0.000 0.930 107 T HN 0.758 nan 8.240 nan 0.000 0.451 108 G N 3.035 111.643 108.800 -0.320 0.000 2.325 108 G HA2 0.632 4.591 3.960 -0.002 0.000 0.298 108 G HA3 0.632 4.591 3.960 -0.002 0.000 0.298 108 G C -0.546 174.249 174.900 -0.175 0.000 1.134 108 G CA -0.520 44.192 45.100 -0.648 0.000 0.876 108 G HN 0.743 nan 8.290 nan 0.000 0.452 109 I N 1.903 122.441 120.570 -0.053 0.000 2.418 109 I HA 0.487 4.656 4.170 -0.002 0.000 0.287 109 I C 0.264 176.288 176.117 -0.155 0.000 1.008 109 I CA -0.795 60.456 61.300 -0.082 0.000 1.104 109 I CB 2.143 40.078 38.000 -0.109 0.000 1.264 109 I HN 0.528 nan 8.210 nan 0.000 0.438 110 A N 6.526 129.160 122.820 -0.311 0.000 2.288 110 A HA 0.719 5.038 4.320 -0.002 0.000 0.320 110 A C -0.870 176.535 177.584 -0.299 0.000 1.217 110 A CA -0.360 51.444 52.037 -0.389 0.000 0.840 110 A CB 0.349 18.674 19.000 -1.125 0.000 1.179 110 A HN 0.525 nan 8.150 nan 0.000 0.504 111 F N 2.201 122.149 119.950 -0.004 0.000 2.467 111 F HA 0.269 4.795 4.527 -0.002 0.000 0.362 111 F C 0.716 176.650 175.800 0.223 0.000 1.090 111 F CA 0.134 58.180 58.000 0.077 0.000 1.202 111 F CB 0.705 39.682 39.000 -0.038 0.000 1.113 111 F HN 0.369 nan 8.300 nan 0.000 0.541 112 I N 3.957 124.713 120.570 0.310 0.000 2.505 112 I HA 0.413 4.582 4.170 -0.002 0.000 0.287 112 I C 0.763 177.067 176.117 0.312 0.000 1.104 112 I CA 0.459 61.879 61.300 0.199 0.000 1.387 112 I CB -0.413 37.627 38.000 0.067 0.000 1.404 112 I HN 0.816 nan 8.210 nan 0.000 0.528 113 G N 5.387 114.225 108.800 0.063 0.000 2.334 113 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.315 113 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.315 113 G C -1.590 172.874 174.900 -0.726 0.000 1.284 113 G CA -0.868 44.023 45.100 -0.348 0.000 0.985 113 G HN 0.575 nan 8.290 nan 0.000 0.504 114 N N -0.216 117.871 118.700 -1.023 0.000 2.483 114 N HA 0.651 5.390 4.740 -0.002 0.000 0.267 114 N C -0.814 174.324 175.510 -0.619 0.000 0.998 114 N CA -0.912 51.757 53.050 -0.635 0.000 0.918 114 N CB 0.702 38.966 38.487 -0.371 0.000 1.215 114 N HN 0.334 nan 8.380 nan 0.000 0.500 115 F N 2.561 122.754 119.950 0.405 0.000 2.855 115 F HA 0.128 4.654 4.527 -0.001 0.000 0.317 115 F C 1.855 177.692 175.800 0.061 0.000 1.169 115 F CA -0.577 57.509 58.000 0.144 0.000 1.299 115 F CB -0.114 38.911 39.000 0.041 0.000 0.962 115 F HN 0.346 nan 8.300 nan 0.000 0.506 116 V N -2.341 117.679 119.914 0.176 0.000 2.343 116 V HA -0.170 3.949 4.120 -0.002 0.000 0.247 116 V C 1.199 177.333 176.094 0.066 0.000 1.051 116 V CA 2.160 64.519 62.300 0.099 0.000 1.036 116 V CB -0.134 31.745 31.823 0.094 0.000 0.654 116 V HN 0.204 nan 8.190 nan 0.000 0.451 117 D N 0.077 120.514 120.400 0.062 0.000 2.469 117 D HA 0.259 4.898 4.640 -0.002 0.000 0.213 117 D C 0.559 176.890 176.300 0.051 0.000 1.135 117 D CA 0.353 54.377 54.000 0.040 0.000 0.834 117 D CB 0.694 41.507 40.800 0.022 0.000 1.009 117 D HN 0.823 nan 8.370 nan 0.000 0.507 118 K N -0.645 119.815 120.400 0.101 0.000 2.548 118 K HA 0.501 4.820 4.320 -0.002 0.000 0.282 118 K C -1.171 175.546 176.600 0.195 0.000 1.006 118 K CA -0.807 55.552 56.287 0.120 0.000 0.892 118 K CB 1.465 34.040 32.500 0.125 0.000 1.499 118 K HN -0.208 nan 8.250 nan 0.000 0.433 119 L N 0.963 122.244 121.223 0.097 0.000 2.375 119 L HA 0.496 4.835 4.340 -0.002 0.000 0.268 119 L C -2.158 174.638 176.870 -0.125 0.000 1.058 119 L CA -2.372 52.429 54.840 -0.065 0.000 0.803 119 L CB 1.401 43.389 42.059 -0.117 0.000 1.212 119 L HN 0.547 nan 8.230 nan 0.000 0.451 120 P HA 0.008 nan 4.420 nan 0.000 0.270 120 P C -0.648 176.551 177.300 -0.168 0.000 1.227 120 P CA -0.377 62.370 63.100 -0.587 0.000 0.788 120 P CB 0.400 31.536 31.700 -0.940 0.000 0.926 121 S N 0.212 115.898 115.700 -0.024 0.000 2.569 121 S HA -0.009 4.460 4.470 -0.002 0.000 0.274 121 S C 0.803 175.406 174.600 0.004 0.000 1.353 121 S CA -0.037 58.173 58.200 0.018 0.000 1.023 121 S CB 0.088 63.322 63.200 0.056 0.000 0.876 121 S HN 0.334 nan 8.310 nan 0.000 0.540 122 D N 1.726 122.132 120.400 0.010 0.000 2.149 122 D HA -0.066 4.573 4.640 -0.002 0.000 0.198 122 D C 2.213 178.527 176.300 0.024 0.000 0.990 122 D CA 1.844 55.850 54.000 0.010 0.000 0.839 122 D CB -0.878 39.925 40.800 0.005 0.000 0.948 122 D HN 0.727 nan 8.370 nan 0.000 0.460 123 A N 0.841 123.680 122.820 0.031 0.000 1.902 123 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 123 A C 2.304 179.926 177.584 0.062 0.000 1.181 123 A CA 2.211 54.269 52.037 0.034 0.000 0.623 123 A CB -0.687 18.332 19.000 0.033 0.000 0.818 123 A HN 0.242 nan 8.150 nan 0.000 0.443 124 A N -0.229 122.650 122.820 0.098 0.000 1.898 124 A HA -0.004 4.315 4.320 -0.002 0.000 0.216 124 A C 2.166 179.936 177.584 0.309 0.000 1.181 124 A CA 1.434 53.588 52.037 0.195 0.000 0.620 124 A CB -0.608 18.542 19.000 0.250 0.000 0.819 124 A HN 0.466 nan 8.150 nan 0.000 0.442 125 L N -1.091 120.262 121.223 0.216 0.000 2.046 125 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 125 L C 2.855 179.814 176.870 0.149 0.000 1.077 125 L CA 1.754 56.755 54.840 0.267 0.000 0.747 125 L CB -0.483 41.664 42.059 0.146 0.000 0.896 125 L HN 0.453 nan 8.230 nan 0.000 0.432 126 Q N 0.227 120.057 119.800 0.049 0.000 2.119 126 Q HA -0.127 4.212 4.340 -0.002 0.000 0.201 126 Q C 2.176 178.166 176.000 -0.018 0.000 0.972 126 Q CA 1.782 57.570 55.803 -0.025 0.000 0.847 126 Q CB -0.193 28.528 28.738 -0.029 0.000 0.903 126 Q HN 0.427 nan 8.270 nan 0.000 0.433 127 A N 0.221 123.052 122.820 0.019 0.000 1.902 127 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 127 A C 2.273 179.840 177.584 -0.028 0.000 1.181 127 A CA 1.822 53.849 52.037 -0.016 0.000 0.623 127 A CB -1.129 17.857 19.000 -0.023 0.000 0.818 127 A HN 0.506 nan 8.150 nan 0.000 0.443 128 A N -0.041 122.810 122.820 0.051 0.000 1.877 128 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 128 A C 2.107 179.716 177.584 0.042 0.000 1.186 128 A CA 1.791 53.871 52.037 0.071 0.000 0.620 128 A CB -0.455 18.766 19.000 0.368 0.000 0.822 128 A HN 0.548 nan 8.150 nan 0.000 0.443 129 K N -0.322 120.042 120.400 -0.060 0.000 2.063 129 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 129 K C 1.536 178.084 176.600 -0.088 0.000 1.048 129 K CA 1.555 57.733 56.287 -0.181 0.000 0.928 129 K CB -0.310 31.980 32.500 -0.350 0.000 0.713 129 K HN 0.400 nan 8.250 nan 0.000 0.442 130 D N 1.003 121.359 120.400 -0.074 0.000 2.144 130 D HA -0.145 4.494 4.640 -0.002 0.000 0.199 130 D C 1.833 178.105 176.300 -0.046 0.000 0.984 130 D CA 0.715 54.682 54.000 -0.056 0.000 0.834 130 D CB -0.224 40.544 40.800 -0.054 0.000 0.955 130 D HN 0.013 nan 8.370 nan 0.000 0.465 131 L N 0.537 121.721 121.223 -0.065 0.000 2.046 131 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 131 L C 2.120 178.996 176.870 0.011 0.000 1.077 131 L CA 1.346 56.141 54.840 -0.076 0.000 0.747 131 L CB -0.447 41.480 42.059 -0.219 0.000 0.896 131 L HN 0.009 nan 8.230 nan 0.000 0.432 132 L N -0.836 120.381 121.223 -0.011 0.000 2.046 132 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 132 L C 2.646 179.489 176.870 -0.044 0.000 1.077 132 L CA 1.199 56.010 54.840 -0.048 0.000 0.747 132 L CB -0.943 41.106 42.059 -0.016 0.000 0.896 132 L HN 0.361 nan 8.230 nan 0.000 0.432 133 A N -1.139 121.676 122.820 -0.007 0.000 1.930 133 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 133 A C 2.461 180.032 177.584 -0.022 0.000 1.175 133 A CA 1.586 53.626 52.037 0.005 0.000 0.627 133 A CB -1.179 17.822 19.000 0.002 0.000 0.815 133 A HN 0.568 nan 8.150 nan 0.000 0.443 134 c N -0.484 118.102 118.600 -0.023 0.000 2.429 134 c HA 0.034 4.603 4.570 -0.002 0.000 0.277 134 c C 2.939 176.964 174.090 -0.109 0.000 1.262 134 c CA 1.138 57.445 56.329 -0.036 0.000 1.733 134 c CB -1.548 40.963 42.510 0.002 0.000 2.010 134 c HN 0.611 nan 8.230 nan 0.000 0.483 135 G N -0.050 108.677 108.800 -0.123 0.000 2.442 135 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.219 135 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.219 135 G C 1.721 176.415 174.900 -0.344 0.000 1.141 135 G CA 1.354 46.185 45.100 -0.449 0.000 0.763 135 G HN 0.458 nan 8.290 nan 0.000 0.554 136 V N 0.424 120.234 119.914 -0.172 0.000 2.358 136 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 136 V C 2.751 178.792 176.094 -0.088 0.000 1.047 136 V CA 2.281 64.530 62.300 -0.085 0.000 1.035 136 V CB -0.442 31.399 31.823 0.030 0.000 0.658 136 V HN 0.525 nan 8.190 nan 0.000 0.452 137 Q N -0.280 119.470 119.800 -0.084 0.000 2.124 137 Q HA -0.246 4.093 4.340 -0.002 0.000 0.202 137 Q C 2.104 178.046 176.000 -0.097 0.000 0.977 137 Q CA 1.687 57.449 55.803 -0.068 0.000 0.850 137 Q CB -0.038 28.669 28.738 -0.052 0.000 0.901 137 Q HN 0.688 nan 8.270 nan 0.000 0.429 138 Q N -1.364 118.340 119.800 -0.160 0.000 2.403 138 Q HA 0.108 4.447 4.340 -0.002 0.000 0.203 138 Q C 0.718 176.598 176.000 -0.200 0.000 0.932 138 Q CA 0.404 56.096 55.803 -0.186 0.000 0.945 138 Q CB 0.683 29.266 28.738 -0.258 0.000 1.045 138 Q HN 0.628 nan 8.270 nan 0.000 0.511 139 G N 0.988 109.677 108.800 -0.184 0.000 2.159 139 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.256 139 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.256 139 G C 0.751 175.533 174.900 -0.197 0.000 0.977 139 G CA 0.456 45.468 45.100 -0.146 0.000 0.652 139 G HN 0.299 nan 8.290 nan 0.000 0.531 140 E N -0.491 119.487 120.200 -0.370 0.000 2.107 140 E HA 0.121 4.470 4.350 -0.002 0.000 0.191 140 E C 1.448 177.891 176.600 -0.261 0.000 0.982 140 E CA 0.715 56.835 56.400 -0.466 0.000 0.809 140 E CB 0.169 29.112 29.700 -1.262 0.000 0.756 140 E HN 0.628 nan 8.360 nan 0.000 0.459 141 L N 1.200 122.276 121.223 -0.245 0.000 2.342 141 L HA 0.235 4.573 4.340 -0.002 0.000 0.271 141 L C 0.379 177.241 176.870 -0.012 0.000 1.008 141 L CA -0.876 53.899 54.840 -0.108 0.000 0.818 141 L CB 1.907 43.829 42.059 -0.228 0.000 1.296 141 L HN -0.084 nan 8.230 nan 0.000 0.427 142 S N 0.002 115.743 115.700 0.069 0.000 2.579 142 S HA 0.090 4.559 4.470 -0.002 0.000 0.275 142 S C 0.724 175.425 174.600 0.168 0.000 1.345 142 S CA -0.550 57.703 58.200 0.090 0.000 1.031 142 S CB 1.023 64.268 63.200 0.075 0.000 0.892 142 S HN 0.699 nan 8.310 nan 0.000 0.529 143 E N 0.903 121.173 120.200 0.117 0.000 2.204 143 E HA -0.146 4.203 4.350 -0.002 0.000 0.195 143 E C 0.225 176.939 176.600 0.190 0.000 0.990 143 E CA 1.301 57.789 56.400 0.146 0.000 0.821 143 E CB -0.172 29.575 29.700 0.079 0.000 0.750 143 E HN 0.867 nan 8.360 nan 0.000 0.477 144 D N -0.072 120.403 120.400 0.125 0.000 2.755 144 D HA -0.041 4.597 4.640 -0.002 0.000 0.257 144 D C 0.023 176.352 176.300 0.048 0.000 1.291 144 D CA -0.630 53.407 54.000 0.063 0.000 0.836 144 D CB -1.044 39.748 40.800 -0.013 0.000 1.059 144 D HN 0.128 nan 8.370 nan 0.000 0.486 145 Y N 0.344 120.714 120.300 0.118 0.000 2.652 145 Y HA 0.386 4.935 4.550 -0.002 0.000 0.344 145 Y C 0.099 176.058 175.900 0.099 0.000 1.254 145 Y CA -1.535 56.574 58.100 0.016 0.000 1.480 145 Y CB 0.571 39.012 38.460 -0.031 0.000 1.345 145 Y HN 0.102 nan 8.280 nan 0.000 0.617 146 A N 4.708 127.570 122.820 0.070 0.000 2.290 146 A HA 0.557 4.876 4.320 -0.002 0.000 0.310 146 A C -1.210 176.569 177.584 0.325 0.000 1.202 146 A CA -0.812 51.272 52.037 0.079 0.000 0.837 146 A CB 0.611 19.587 19.000 -0.041 0.000 1.139 146 A HN 0.867 nan 8.150 nan 0.000 0.509 147 L N 4.502 125.917 121.223 0.320 0.000 2.282 147 L HA 0.774 5.113 4.340 -0.002 0.000 0.288 147 L C -0.393 176.656 176.870 0.298 0.000 1.033 147 L CA -0.205 54.874 54.840 0.397 0.000 0.807 147 L CB 0.728 43.097 42.059 0.517 0.000 1.209 147 L HN 0.657 nan 8.230 nan 0.000 0.423 148 I N 1.947 122.654 120.570 0.228 0.000 2.969 148 I HA 0.902 5.071 4.170 -0.002 0.000 0.307 148 I C -0.560 175.610 176.117 0.089 0.000 1.149 148 I CA -1.127 60.272 61.300 0.165 0.000 1.008 148 I CB 2.045 40.017 38.000 -0.046 0.000 1.232 148 I HN 0.661 nan 8.210 nan 0.000 0.435 149 A N 2.325 125.192 122.820 0.077 0.000 2.316 149 A HA 0.597 4.916 4.320 -0.002 0.000 0.284 149 A C 1.235 178.644 177.584 -0.292 0.000 1.115 149 A CA 0.130 52.071 52.037 -0.160 0.000 0.812 149 A CB 0.669 19.463 19.000 -0.343 0.000 1.064 149 A HN 1.126 nan 8.150 nan 0.000 0.489 150 G N 0.931 109.471 108.800 -0.434 0.000 2.505 150 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.220 150 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.220 150 G C 1.743 176.520 174.900 -0.206 0.000 1.145 150 G CA 1.694 46.570 45.100 -0.373 0.000 0.761 150 G HN 1.344 nan 8.290 nan 0.000 0.571 151 S N -0.003 115.536 115.700 -0.268 0.000 2.469 151 S HA -0.110 4.359 4.470 -0.002 0.000 0.238 151 S C 2.072 176.525 174.600 -0.246 0.000 0.998 151 S CA 1.470 59.525 58.200 -0.241 0.000 0.957 151 S CB -0.276 62.730 63.200 -0.325 0.000 0.764 151 S HN 0.601 nan 8.310 nan 0.000 0.514 152 Q N 0.454 120.094 119.800 -0.266 0.000 2.311 152 Q HA 0.055 4.394 4.340 -0.002 0.000 0.203 152 Q C 2.009 177.879 176.000 -0.217 0.000 0.954 152 Q CA 1.390 57.088 55.803 -0.176 0.000 0.885 152 Q CB -0.033 28.654 28.738 -0.085 0.000 0.963 152 Q HN 0.787 nan 8.270 nan 0.000 0.471 153 V N -3.275 116.500 119.914 -0.233 0.000 3.497 153 V HA 0.303 4.422 4.120 -0.002 0.000 0.272 153 V C 0.609 176.617 176.094 -0.143 0.000 1.474 153 V CA -0.335 61.826 62.300 -0.232 0.000 1.025 153 V CB 0.009 31.745 31.823 -0.146 0.000 0.820 153 V HN 0.206 nan 8.190 nan 0.000 0.437 154 I N -2.475 118.056 120.570 -0.065 0.000 3.239 154 I HA 0.717 4.886 4.170 -0.002 0.000 0.314 154 I C -0.099 176.023 176.117 0.008 0.000 1.126 154 I CA -0.799 60.523 61.300 0.038 0.000 0.973 154 I CB 2.033 40.128 38.000 0.159 0.000 1.252 154 I HN -0.133 nan 8.210 nan 0.000 0.463 155 S N 1.656 117.384 115.700 0.047 0.000 2.701 155 S HA 0.414 4.883 4.470 -0.002 0.000 0.317 155 S C -0.312 174.321 174.600 0.056 0.000 1.149 155 S CA 0.061 58.282 58.200 0.035 0.000 1.052 155 S CB -0.931 62.296 63.200 0.044 0.000 1.257 155 S HN 0.801 nan 8.310 nan 0.000 0.532 156 T N 3.081 117.661 114.554 0.043 0.000 2.840 156 T HA 0.314 4.663 4.350 -0.002 0.000 0.317 156 T C 0.217 174.938 174.700 0.035 0.000 1.401 156 T CA -0.528 61.617 62.100 0.075 0.000 1.028 156 T CB 1.504 70.459 68.868 0.145 0.000 1.317 156 T HN 0.498 nan 8.240 nan 0.000 0.495 157 Q N 0.770 120.609 119.800 0.065 0.000 2.402 157 Q HA 0.176 4.515 4.340 -0.002 0.000 0.206 157 Q C 0.839 176.822 176.000 -0.029 0.000 0.919 157 Q CA -0.031 55.787 55.803 0.025 0.000 0.923 157 Q CB 0.359 29.140 28.738 0.071 0.000 1.048 157 Q HN 0.558 nan 8.270 nan 0.000 0.515 158 S N 2.511 118.249 115.700 0.064 0.000 2.552 158 S HA 0.030 4.499 4.470 -0.002 0.000 0.289 158 S C -1.856 172.636 174.600 -0.180 0.000 1.304 158 S CA -1.056 57.142 58.200 -0.004 0.000 1.063 158 S CB 0.642 64.102 63.200 0.434 0.000 0.848 158 S HN 0.079 nan 8.310 nan 0.000 0.499 159 P HA 0.274 nan 4.420 nan 0.000 0.254 159 P C 0.245 177.098 177.300 -0.746 0.000 1.494 159 P CA 0.147 62.999 63.100 -0.413 0.000 0.961 159 P CB -0.604 31.009 31.700 -0.145 0.000 1.493 160 G N 0.722 109.178 108.800 -0.573 0.000 2.907 160 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.686 160 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.686 160 G C -0.001 174.852 174.900 -0.077 0.000 1.115 160 G CA -0.454 44.484 45.100 -0.271 0.000 0.760 160 G HN 0.183 nan 8.290 nan 0.000 0.620 161 L N 1.974 123.195 121.223 -0.002 0.000 2.043 161 L HA -0.012 4.327 4.340 -0.002 0.000 0.212 161 L C 2.877 179.753 176.870 0.009 0.000 1.075 161 L CA 3.527 58.395 54.840 0.047 0.000 0.752 161 L CB -0.868 41.214 42.059 0.039 0.000 0.891 161 L HN 0.843 nan 8.230 nan 0.000 0.432 162 T N -0.450 114.101 114.554 -0.005 0.000 2.746 162 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 162 T C 1.743 176.386 174.700 -0.095 0.000 1.039 162 T CA 1.587 63.665 62.100 -0.037 0.000 1.142 162 T CB -0.332 68.538 68.868 0.003 0.000 0.866 162 T HN 0.284 nan 8.240 nan 0.000 0.444 163 L N 0.335 121.502 121.223 -0.093 0.000 2.109 163 L HA 0.070 4.409 4.340 -0.002 0.000 0.207 163 L C 2.069 178.806 176.870 -0.222 0.000 1.086 163 L CA 1.515 56.224 54.840 -0.218 0.000 0.760 163 L CB -0.999 40.909 42.059 -0.252 0.000 0.910 163 L HN 0.237 nan 8.230 nan 0.000 0.437 164 Y N 0.820 120.951 120.300 -0.282 0.000 2.165 164 Y HA -0.257 4.292 4.550 -0.002 0.000 0.286 164 Y C 2.384 178.059 175.900 -0.374 0.000 1.155 164 Y CA 1.879 59.797 58.100 -0.305 0.000 1.164 164 Y CB -0.630 37.703 38.460 -0.212 0.000 0.978 164 Y HN 0.359 nan 8.280 nan 0.000 0.513 165 N N 0.584 119.052 118.700 -0.387 0.000 2.149 165 N HA -0.180 4.559 4.740 -0.002 0.000 0.188 165 N C 1.846 177.087 175.510 -0.449 0.000 1.019 165 N CA 1.520 54.282 53.050 -0.480 0.000 0.857 165 N CB -0.414 37.901 38.487 -0.287 0.000 0.997 165 N HN 0.516 nan 8.380 nan 0.000 0.426 166 E N 1.575 121.553 120.200 -0.370 0.000 2.028 166 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 166 E C 1.998 178.251 176.600 -0.579 0.000 0.988 166 E CA 1.022 57.218 56.400 -0.340 0.000 0.799 166 E CB -0.412 29.130 29.700 -0.262 0.000 0.755 166 E HN 0.542 nan 8.360 nan 0.000 0.447 167 I N -1.179 118.893 120.570 -0.830 0.000 2.614 167 I HA -0.192 3.977 4.170 -0.002 0.000 0.258 167 I C 1.909 177.532 176.117 -0.823 0.000 1.189 167 I CA 1.182 61.779 61.300 -1.171 0.000 1.462 167 I CB -0.448 37.008 38.000 -0.907 0.000 1.092 167 I HN 0.069 nan 8.210 nan 0.000 0.442 168 Q N 1.110 120.300 119.800 -1.017 0.000 2.291 168 Q HA -0.130 4.209 4.340 -0.002 0.000 0.206 168 Q C 1.414 177.066 176.000 -0.580 0.000 0.976 168 Q CA 1.184 56.116 55.803 -1.452 0.000 0.875 168 Q CB -0.027 27.744 28.738 -1.611 0.000 0.927 168 Q HN 0.619 nan 8.270 nan 0.000 0.450 169 E N -0.942 119.084 120.200 -0.290 0.000 2.479 169 E HA -0.032 4.317 4.350 -0.002 0.000 0.193 169 E C -0.378 176.384 176.600 0.270 0.000 1.049 169 E CA 0.135 56.536 56.400 0.003 0.000 0.870 169 E CB 0.175 29.884 29.700 0.014 0.000 0.944 169 E HN 0.230 nan 8.360 nan 0.000 0.492 170 W N 2.198 123.494 121.300 -0.006 0.000 2.303 170 W HA 0.296 4.955 4.660 -0.001 0.000 0.334 170 W C -1.936 174.666 176.519 0.139 0.000 1.197 170 W CA -2.871 54.520 57.345 0.078 0.000 1.262 170 W CB -0.644 28.887 29.460 0.119 0.000 1.153 170 W HN -0.176 nan 8.180 nan 0.000 0.596 171 P HA 0.007 nan 4.420 nan 0.000 0.269 171 P C 0.057 177.545 177.300 0.314 0.000 1.209 171 P CA 0.927 64.145 63.100 0.197 0.000 0.776 171 P CB 0.430 32.203 31.700 0.123 0.000 0.876 172 H N -2.831 116.266 119.070 0.045 0.000 4.059 172 H HA -0.153 4.402 4.556 -0.002 0.000 0.139 172 H C 0.101 175.482 175.328 0.088 0.000 0.756 172 H CA 0.641 56.643 56.048 -0.076 0.000 1.257 172 H CB -1.702 27.836 29.762 -0.374 0.000 0.775 172 H HN 0.494 nan 8.280 nan 0.000 0.511 173 W N 3.336 124.724 121.300 0.147 0.000 2.295 173 W HA 0.339 4.998 4.660 -0.002 0.000 0.335 173 W C -0.088 176.468 176.519 0.062 0.000 1.351 173 W CA 0.113 57.524 57.345 0.110 0.000 1.273 173 W CB 0.126 29.631 29.460 0.076 0.000 1.214 173 W HN 0.167 nan 8.180 nan 0.000 0.563 174 L N 7.254 128.018 121.223 -0.765 0.000 2.298 174 L HA 0.285 4.624 4.340 -0.002 0.000 0.284 174 L C 1.285 177.381 176.870 -1.290 0.000 1.013 174 L CA 0.111 54.500 54.840 -0.752 0.000 0.824 174 L CB 1.484 43.353 42.059 -0.317 0.000 1.221 174 L HN 0.601 nan 8.230 nan 0.000 0.418 175 S N 2.156 117.150 115.700 -1.176 0.000 2.436 175 S HA -0.006 4.463 4.470 -0.002 0.000 0.228 175 S C 0.722 175.103 174.600 -0.366 0.000 1.014 175 S CA 0.662 58.252 58.200 -1.016 0.000 0.950 175 S CB -0.450 62.424 63.200 -0.544 0.000 0.784 175 S HN 0.789 nan 8.310 nan 0.000 0.504 176 N N 1.439 119.977 118.700 -0.270 0.000 2.679 176 N HA 0.326 5.065 4.740 -0.002 0.000 0.302 176 N C -3.278 172.171 175.510 -0.101 0.000 1.941 176 N CA -1.482 51.505 53.050 -0.106 0.000 0.875 176 N CB 0.335 38.789 38.487 -0.054 0.000 1.278 176 N HN 0.205 nan 8.380 nan 0.000 0.490 177 P HA 0.181 nan 4.420 nan 0.000 0.274 177 P C -0.296 177.019 177.300 0.025 0.000 1.231 177 P CA 0.139 63.177 63.100 -0.102 0.000 0.790 177 P CB 0.828 32.475 31.700 -0.089 0.000 0.951 178 H N 1.282 120.387 119.070 0.058 0.000 2.615 178 H HA 0.275 4.830 4.556 -0.002 0.000 0.363 178 H C 0.681 176.008 175.328 -0.002 0.000 1.148 178 H CA 0.419 56.408 56.048 -0.098 0.000 1.401 178 H CB 0.282 29.932 29.762 -0.187 0.000 1.461 178 H HN 0.614 nan 8.280 nan 0.000 0.588 179 H N -0.276 118.768 119.070 -0.043 0.000 2.974 179 H HA 0.363 4.918 4.556 -0.002 0.000 0.366 179 H C -0.838 174.342 175.328 -0.246 0.000 1.155 179 H CA -0.757 55.240 56.048 -0.084 0.000 1.186 179 H CB 1.347 31.124 29.762 0.024 0.000 1.799 179 H HN 0.574 nan 8.280 nan 0.000 0.541 180 H N 1.069 120.165 119.070 0.044 0.000 2.525 180 H HA 0.211 4.766 4.556 -0.002 0.000 0.340 180 H C 0.177 175.548 175.328 0.072 0.000 1.168 180 H CA -0.553 55.490 56.048 -0.008 0.000 1.247 180 H CB 1.371 31.119 29.762 -0.023 0.000 1.568 180 H HN 0.582 nan 8.280 nan 0.000 0.536 181 H N 1.216 120.452 119.070 0.278 0.000 2.803 181 H HA -0.036 4.519 4.556 -0.002 0.000 0.330 181 H C 0.924 176.332 175.328 0.135 0.000 1.057 181 H CA 0.465 56.637 56.048 0.206 0.000 1.458 181 H CB 0.730 30.588 29.762 0.161 0.000 1.470 181 H HN 0.757 nan 8.280 nan 0.000 0.560 182 H N 1.558 120.654 119.070 0.043 0.000 2.457 182 H HA -0.077 4.478 4.556 -0.002 0.000 0.297 182 H C 0.334 175.317 175.328 -0.575 0.000 1.092 182 H CA 1.413 57.210 56.048 -0.419 0.000 1.309 182 H CB 0.396 29.759 29.762 -0.664 0.000 1.382 182 H HN 0.539 nan 8.280 nan 0.000 0.535 183 H N 0.000 119.188 119.070 0.197 0.000 2.539 183 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 183 H CA 0.000 56.107 56.048 0.099 0.000 1.023 183 H CB 0.000 29.792 29.762 0.050 0.000 1.292 183 H HN 0.000 nan 8.280 nan 0.000 0.496