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 1tzp_1_B DATA FIRST_RESID 23 DATA SEQUENCE WQKITQPVPG SAQSIGSFSN GcIVGADTLP IQSEHYQVMR TDQRRYFGHP DATA SEQUENCE DLVMFIQRLS SQVSNLGMGT VLIGDMGMPA GGRFNGGHAS HQTGLDVDIF DATA SEQUENCE LQLPKTRWTS AQLLRPQALD LVSRDGKHVV STLWKPEIFS LIKLAAQDKD DATA SEQUENCE VTRIFVNPAI KQQLcLDAGT DRDWLRKVRP WFQHRAHMHV RLRcPADSLE DATA SEQUENCE cEDQPLPPSG DGcGAELQSW FEXXXXXXXX XXXXXXPPLP PScQALLDEH 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 23 W HA 0.000 nan 4.660 nan 0.000 0.303 23 W C 0.000 176.442 176.519 -0.129 0.000 1.175 23 W CA 0.000 57.271 57.345 -0.123 0.000 1.226 23 W CB 0.000 29.353 29.460 -0.178 0.000 1.126 24 Q N 1.518 121.370 119.800 0.086 0.000 2.181 24 Q HA -0.132 4.207 4.340 -0.002 0.000 0.205 24 Q C 1.446 177.450 176.000 0.007 0.000 0.980 24 Q CA 1.683 57.509 55.803 0.039 0.000 0.862 24 Q CB -0.298 28.469 28.738 0.048 0.000 0.905 24 Q HN 0.226 nan 8.270 nan 0.000 0.429 25 K N -0.306 120.083 120.400 -0.019 0.000 2.366 25 K HA 0.040 4.359 4.320 -0.002 0.000 0.198 25 K C 0.071 176.644 176.600 -0.045 0.000 1.044 25 K CA 0.008 56.274 56.287 -0.036 0.000 0.973 25 K CB 0.177 32.644 32.500 -0.055 0.000 0.767 25 K HN 0.119 nan 8.250 nan 0.000 0.475 26 I N 1.897 122.438 120.570 -0.048 0.000 2.308 26 I HA -0.031 4.138 4.170 -0.002 0.000 0.293 26 I C 0.851 176.912 176.117 -0.092 0.000 1.078 26 I CA 0.079 61.344 61.300 -0.057 0.000 1.292 26 I CB 0.846 38.824 38.000 -0.036 0.000 1.423 26 I HN 0.104 nan 8.210 nan 0.000 0.493 27 T N 3.513 118.012 114.554 -0.093 0.000 3.044 27 T HA 0.282 4.631 4.350 -0.002 0.000 0.250 27 T C 0.648 175.243 174.700 -0.176 0.000 1.081 27 T CA 0.064 62.099 62.100 -0.108 0.000 1.040 27 T CB 0.027 68.872 68.868 -0.038 0.000 0.962 27 T HN 0.528 nan 8.240 nan 0.000 0.506 28 Q N 1.357 121.053 119.800 -0.175 0.000 2.397 28 Q HA 0.467 4.806 4.340 -0.002 0.000 0.275 28 Q C -3.052 172.822 176.000 -0.210 0.000 1.090 28 Q CA -2.498 53.195 55.803 -0.183 0.000 0.809 28 Q CB 2.112 30.814 28.738 -0.060 0.000 1.362 28 Q HN 0.084 nan 8.270 nan 0.000 0.431 29 P HA -0.055 nan 4.420 nan 0.000 0.264 29 P C -0.432 176.831 177.300 -0.062 0.000 1.179 29 P CA 0.113 63.131 63.100 -0.136 0.000 0.763 29 P CB 0.406 32.082 31.700 -0.039 0.000 0.806 30 V N 6.614 126.504 119.914 -0.040 0.000 2.470 30 V HA 0.106 4.225 4.120 -0.002 0.000 0.276 30 V C -1.764 174.327 176.094 -0.006 0.000 1.040 30 V CA -1.273 61.018 62.300 -0.015 0.000 1.008 30 V CB 0.166 31.992 31.823 0.005 0.000 0.990 30 V HN 0.572 nan 8.190 nan 0.000 0.477 31 P HA 0.403 nan 4.420 nan 0.000 0.266 31 P C 0.278 177.579 177.300 0.001 0.000 1.195 31 P CA 0.800 63.901 63.100 0.001 0.000 0.768 31 P CB 0.480 32.181 31.700 0.002 0.000 0.838 32 G N 0.561 109.362 108.800 0.002 0.000 2.326 32 G HA2 0.138 4.097 3.960 -0.002 0.000 0.413 32 G HA3 0.138 4.097 3.960 -0.002 0.000 0.413 32 G C -0.738 174.161 174.900 -0.001 0.000 1.444 32 G CA -0.680 44.421 45.100 0.002 0.000 1.002 32 G HN 0.486 nan 8.290 nan 0.000 0.649 33 S N -0.418 115.283 115.700 0.001 0.000 2.552 33 S HA 0.512 4.981 4.470 -0.002 0.000 0.289 33 S C 1.187 175.784 174.600 -0.005 0.000 1.304 33 S CA 0.724 58.924 58.200 -0.001 0.000 1.063 33 S CB 0.140 63.345 63.200 0.008 0.000 0.848 33 S HN 2.150 nan 8.310 nan 0.000 0.499 34 A N 5.178 127.979 122.820 -0.032 0.000 2.545 34 A HA 0.318 4.637 4.320 -0.002 0.000 0.253 34 A C 0.081 177.696 177.584 0.051 0.000 1.074 34 A CA 0.159 52.156 52.037 -0.067 0.000 0.760 34 A CB 0.031 18.858 19.000 -0.289 0.000 1.005 34 A HN 0.784 nan 8.150 nan 0.000 0.506 35 Q N 1.817 121.667 119.800 0.082 0.000 2.275 35 Q HA 0.282 4.621 4.340 -0.002 0.000 0.258 35 Q C -1.126 174.930 176.000 0.094 0.000 0.960 35 Q CA -0.232 55.635 55.803 0.107 0.000 0.801 35 Q CB 2.007 30.772 28.738 0.045 0.000 1.302 35 Q HN 0.671 nan 8.270 nan 0.000 0.433 36 S N 3.177 118.935 115.700 0.097 0.000 2.474 36 S HA 0.515 4.984 4.470 -0.002 0.000 0.276 36 S C 0.319 174.873 174.600 -0.077 0.000 1.227 36 S CA -0.275 57.920 58.200 -0.010 0.000 1.050 36 S CB 0.200 63.353 63.200 -0.079 0.000 0.939 36 S HN 0.368 nan 8.310 nan 0.000 0.490 37 I N 3.281 123.793 120.570 -0.096 0.000 2.382 37 I HA 0.614 4.783 4.170 -0.002 0.000 0.286 37 I C 0.729 176.765 176.117 -0.135 0.000 1.002 37 I CA -0.095 61.148 61.300 -0.094 0.000 1.135 37 I CB 1.083 39.052 38.000 -0.052 0.000 1.288 37 I HN 0.869 nan 8.210 nan 0.000 0.448 38 G N 4.745 113.458 108.800 -0.144 0.000 2.545 38 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.216 38 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.216 38 G C -0.365 174.385 174.900 -0.250 0.000 1.314 38 G CA -0.247 44.761 45.100 -0.152 0.000 0.906 38 G HN 0.842 nan 8.290 nan 0.000 0.563 39 S N -0.870 114.698 115.700 -0.221 0.000 2.687 39 S HA 0.719 5.188 4.470 -0.002 0.000 0.283 39 S C 1.092 175.517 174.600 -0.291 0.000 1.170 39 S CA 0.276 58.299 58.200 -0.296 0.000 1.008 39 S CB 1.383 64.528 63.200 -0.092 0.000 1.026 39 S HN 0.899 nan 8.310 nan 0.000 0.541 40 F N 0.896 120.827 119.950 -0.031 0.000 2.202 40 F HA -0.016 4.510 4.527 -0.002 0.000 0.301 40 F C 2.275 178.069 175.800 -0.011 0.000 1.082 40 F CA 1.047 59.032 58.000 -0.026 0.000 1.313 40 F CB -0.450 38.543 39.000 -0.011 0.000 1.024 40 F HN 0.491 nan 8.300 nan 0.000 0.495 41 S N -0.977 114.812 115.700 0.148 0.000 2.575 41 S HA 0.137 4.606 4.470 -0.002 0.000 0.237 41 S C -0.011 174.611 174.600 0.036 0.000 0.975 41 S CA -0.167 58.093 58.200 0.099 0.000 0.960 41 S CB -0.368 62.897 63.200 0.108 0.000 0.822 41 S HN 0.333 nan 8.310 nan 0.000 0.472 42 N N 0.768 119.457 118.700 -0.018 0.000 3.153 42 N HA 0.406 5.145 4.740 -0.002 0.000 0.208 42 N C -0.429 175.024 175.510 -0.095 0.000 1.462 42 N CA 0.138 53.163 53.050 -0.041 0.000 0.754 42 N CB 0.318 38.802 38.487 -0.006 0.000 1.558 42 N HN 0.245 nan 8.380 nan 0.000 0.605 43 G N 0.043 108.741 108.800 -0.170 0.000 2.494 43 G HA2 0.614 4.573 3.960 -0.002 0.000 0.308 43 G HA3 0.614 4.573 3.960 -0.002 0.000 0.308 43 G C -1.092 173.573 174.900 -0.391 0.000 1.263 43 G CA 0.024 44.995 45.100 -0.215 0.000 0.840 43 G HN 1.161 nan 8.290 nan 0.000 0.479 44 c N -1.796 116.600 118.600 -0.341 0.000 3.272 44 c HA 0.878 5.447 4.570 -0.002 0.000 0.363 44 c C -1.285 172.679 174.090 -0.210 0.000 1.514 44 c CA -0.972 55.087 56.329 -0.450 0.000 1.185 44 c CB 0.945 43.162 42.510 -0.488 0.000 1.716 44 c HN 1.449 nan 8.230 nan 0.000 0.440 45 I N 1.046 121.531 120.570 -0.141 0.000 2.607 45 I HA 0.678 4.847 4.170 -0.002 0.000 0.290 45 I C -1.200 174.914 176.117 -0.005 0.000 1.129 45 I CA -0.526 60.748 61.300 -0.043 0.000 1.042 45 I CB 1.907 39.902 38.000 -0.009 0.000 1.242 45 I HN 0.746 nan 8.210 nan 0.000 0.421 46 V N 6.615 126.537 119.914 0.012 0.000 2.539 46 V HA 0.574 4.693 4.120 -0.002 0.000 0.292 46 V C 1.011 177.107 176.094 0.004 0.000 1.045 46 V CA 0.621 62.930 62.300 0.015 0.000 0.945 46 V CB 1.191 33.024 31.823 0.018 0.000 0.993 46 V HN 1.084 nan 8.190 nan 0.000 0.464 47 G N 3.731 112.529 108.800 -0.003 0.000 2.246 47 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.273 47 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.273 47 G C 0.347 175.233 174.900 -0.023 0.000 1.055 47 G CA 0.069 45.161 45.100 -0.013 0.000 0.851 47 G HN 1.509 nan 8.290 nan 0.000 0.500 48 A N -0.324 122.497 122.820 0.002 0.000 2.498 48 A HA 0.502 4.821 4.320 -0.002 0.000 0.239 48 A C 0.649 178.282 177.584 0.082 0.000 1.068 48 A CA 0.646 52.707 52.037 0.039 0.000 0.766 48 A CB 0.443 19.489 19.000 0.076 0.000 1.003 48 A HN 0.524 nan 8.150 nan 0.000 0.497 49 D N 0.352 120.797 120.400 0.075 0.000 2.354 49 D HA 0.479 5.118 4.640 -0.002 0.000 0.247 49 D C -0.241 176.181 176.300 0.203 0.000 1.138 49 D CA 0.362 54.422 54.000 0.101 0.000 0.958 49 D CB 0.880 41.701 40.800 0.035 0.000 1.144 49 D HN 0.394 nan 8.370 nan 0.000 0.458 50 T N 2.125 116.784 114.554 0.176 0.000 2.779 50 T HA 0.308 4.657 4.350 -0.002 0.000 0.280 50 T C -0.252 174.486 174.700 0.064 0.000 0.987 50 T CA -0.651 61.528 62.100 0.132 0.000 0.966 50 T CB 0.924 69.906 68.868 0.190 0.000 0.933 50 T HN 0.243 nan 8.240 nan 0.000 0.442 51 L N 6.328 127.570 121.223 0.031 0.000 2.477 51 L HA 0.320 4.659 4.340 -0.002 0.000 0.272 51 L C -2.288 174.589 176.870 0.012 0.000 1.157 51 L CA -1.519 53.334 54.840 0.022 0.000 0.889 51 L CB -0.080 41.971 42.059 -0.013 0.000 1.158 51 L HN 0.347 nan 8.230 nan 0.000 0.473 52 P HA 0.007 nan 4.420 nan 0.000 0.263 52 P C 0.750 178.059 177.300 0.014 0.000 1.195 52 P CA -0.143 62.975 63.100 0.030 0.000 0.762 52 P CB 0.440 32.174 31.700 0.057 0.000 0.799 53 I N 0.918 121.410 120.570 -0.131 0.000 2.394 53 I HA -0.137 4.032 4.170 -0.002 0.000 0.251 53 I C 1.165 177.186 176.117 -0.159 0.000 1.136 53 I CA 1.654 62.844 61.300 -0.182 0.000 1.425 53 I CB -0.977 36.862 38.000 -0.269 0.000 1.079 53 I HN 0.435 nan 8.210 nan 0.000 0.425 54 Q N 1.234 120.935 119.800 -0.164 0.000 2.314 54 Q HA 0.458 4.797 4.340 -0.002 0.000 0.259 54 Q C -0.700 175.123 176.000 -0.294 0.000 0.951 54 Q CA -0.098 55.582 55.803 -0.206 0.000 0.909 54 Q CB 1.339 29.994 28.738 -0.140 0.000 1.236 54 Q HN 0.165 nan 8.270 nan 0.000 0.444 55 S N 2.322 117.748 115.700 -0.456 0.000 2.537 55 S HA 0.236 4.706 4.470 -0.002 0.000 0.270 55 S C 0.062 174.366 174.600 -0.493 0.000 1.142 55 S CA -0.264 57.611 58.200 -0.542 0.000 0.870 55 S CB 0.790 63.356 63.200 -1.057 0.000 1.112 55 S HN 0.770 nan 8.310 nan 0.000 0.466 56 E N 1.577 121.477 120.200 -0.501 0.000 2.478 56 E HA -0.050 4.299 4.350 -0.002 0.000 0.198 56 E C 0.501 176.786 176.600 -0.524 0.000 1.046 56 E CA 1.067 57.161 56.400 -0.510 0.000 0.870 56 E CB -0.310 29.073 29.700 -0.527 0.000 0.818 56 E HN 0.833 nan 8.360 nan 0.000 0.527 57 H N -1.046 117.898 119.070 -0.209 0.000 2.750 57 H HA 0.182 4.737 4.556 -0.002 0.000 0.263 57 H C -0.487 174.821 175.328 -0.034 0.000 0.964 57 H CA 0.285 56.277 56.048 -0.093 0.000 1.205 57 H CB 0.481 30.237 29.762 -0.010 0.000 1.454 57 H HN 0.297 nan 8.280 nan 0.000 0.503 58 Y N -1.448 118.842 120.300 -0.016 0.000 2.638 58 Y HA 0.579 5.128 4.550 -0.002 0.000 0.335 58 Y C -1.766 174.080 175.900 -0.089 0.000 1.155 58 Y CA -1.542 56.521 58.100 -0.063 0.000 1.046 58 Y CB 1.281 39.706 38.460 -0.059 0.000 1.303 58 Y HN -0.183 nan 8.280 nan 0.000 0.460 59 Q N 0.943 120.793 119.800 0.084 0.000 2.433 59 Q HA 0.765 5.104 4.340 -0.002 0.000 0.279 59 Q C -1.677 174.378 176.000 0.091 0.000 1.105 59 Q CA -1.541 54.274 55.803 0.019 0.000 0.815 59 Q CB 3.530 32.236 28.738 -0.053 0.000 1.403 59 Q HN 0.601 nan 8.270 nan 0.000 0.435 60 V N 2.216 122.154 119.914 0.041 0.000 2.384 60 V HA 0.393 4.512 4.120 -0.002 0.000 0.287 60 V C -0.240 175.844 176.094 -0.017 0.000 1.020 60 V CA -0.514 61.793 62.300 0.012 0.000 0.850 60 V CB 1.161 32.966 31.823 -0.030 0.000 0.987 60 V HN 0.724 nan 8.190 nan 0.000 0.436 61 M N 4.163 123.738 119.600 -0.043 0.000 2.274 61 M HA 0.502 4.981 4.480 -0.002 0.000 0.344 61 M C 0.662 176.958 176.300 -0.006 0.000 1.161 61 M CA -0.293 54.977 55.300 -0.051 0.000 1.126 61 M CB 0.534 33.026 32.600 -0.181 0.000 1.522 61 M HN 0.578 nan 8.290 nan 0.000 0.461 62 R N -0.573 119.934 120.500 0.011 0.000 3.333 62 R HA -0.156 4.183 4.340 -0.002 0.000 0.256 62 R C 0.771 177.132 176.300 0.101 0.000 1.010 62 R CA 0.675 56.798 56.100 0.040 0.000 0.680 62 R CB -2.553 27.756 30.300 0.015 0.000 1.102 62 R HN 1.000 nan 8.270 nan 0.000 0.440 63 T N -2.174 112.448 114.554 0.113 0.000 2.977 63 T HA -0.183 4.166 4.350 -0.002 0.000 0.271 63 T C 1.540 176.389 174.700 0.248 0.000 1.105 63 T CA 1.265 63.499 62.100 0.223 0.000 1.116 63 T CB -0.147 68.765 68.868 0.073 0.000 0.878 63 T HN 0.536 nan 8.240 nan 0.000 0.509 64 D N 1.740 122.227 120.400 0.144 0.000 2.178 64 D HA -0.218 4.421 4.640 -0.002 0.000 0.201 64 D C 1.911 178.287 176.300 0.126 0.000 0.980 64 D CA 1.016 55.089 54.000 0.122 0.000 0.842 64 D CB -0.498 40.349 40.800 0.079 0.000 0.948 64 D HN 0.483 nan 8.370 nan 0.000 0.472 65 Q N -0.053 119.822 119.800 0.124 0.000 2.369 65 Q HA 0.040 4.379 4.340 -0.002 0.000 0.206 65 Q C 0.196 176.271 176.000 0.125 0.000 0.963 65 Q CA 0.083 55.958 55.803 0.119 0.000 0.894 65 Q CB -0.009 28.791 28.738 0.103 0.000 0.965 65 Q HN 0.305 nan 8.270 nan 0.000 0.475 66 R N 0.444 121.015 120.500 0.118 0.000 3.264 66 R HA -0.184 4.155 4.340 -0.002 0.000 0.251 66 R C -0.366 175.895 176.300 -0.064 0.000 0.971 66 R CA 0.390 56.450 56.100 -0.068 0.000 0.658 66 R CB -1.346 29.010 30.300 0.093 0.000 1.095 66 R HN 0.261 nan 8.270 nan 0.000 0.443 67 R N 0.874 121.337 120.500 -0.062 0.000 2.700 67 R HA 0.079 4.418 4.340 -0.002 0.000 0.377 67 R C -0.254 176.062 176.300 0.027 0.000 1.130 67 R CA -0.069 56.094 56.100 0.105 0.000 1.055 67 R CB 0.353 30.768 30.300 0.192 0.000 1.387 67 R HN 0.396 nan 8.270 nan 0.000 0.580 68 Y N -1.602 118.630 120.300 -0.112 0.000 2.801 68 Y HA 0.467 5.016 4.550 -0.002 0.000 0.318 68 Y C -0.565 175.063 175.900 -0.453 0.000 1.073 68 Y CA -1.446 56.490 58.100 -0.273 0.000 1.360 68 Y CB -0.330 37.952 38.460 -0.297 0.000 1.220 68 Y HN -0.210 nan 8.280 nan 0.000 0.536 69 F N 0.633 120.605 119.950 0.038 0.000 2.522 69 F HA 0.897 5.422 4.527 -0.002 0.000 0.324 69 F C 0.710 176.546 175.800 0.061 0.000 1.077 69 F CA -0.806 57.219 58.000 0.042 0.000 0.944 69 F CB 2.184 41.166 39.000 -0.031 0.000 1.175 69 F HN 0.252 nan 8.300 nan 0.000 0.468 70 G N -0.058 108.885 108.800 0.238 0.000 2.427 70 G HA2 0.146 4.105 3.960 -0.002 0.000 0.306 70 G HA3 0.146 4.105 3.960 -0.002 0.000 0.306 70 G C -1.950 173.041 174.900 0.151 0.000 1.280 70 G CA -0.880 44.327 45.100 0.177 0.000 0.837 70 G HN 0.709 nan 8.290 nan 0.000 0.482 71 H N 0.831 119.945 119.070 0.072 0.000 2.790 71 H HA 0.176 4.732 4.556 -0.002 0.000 0.358 71 H C -1.364 174.003 175.328 0.065 0.000 1.103 71 H CA -0.616 55.465 56.048 0.056 0.000 1.426 71 H CB 1.892 31.675 29.762 0.036 0.000 1.424 71 H HN 0.017 nan 8.280 nan 0.000 0.599 72 P HA -0.177 nan 4.420 nan 0.000 0.217 72 P C 0.804 178.206 177.300 0.169 0.000 1.148 72 P CA 1.516 64.593 63.100 -0.039 0.000 0.834 72 P CB 0.317 31.923 31.700 -0.157 0.000 0.783 73 D N -1.568 119.101 120.400 0.449 0.000 2.178 73 D HA -0.104 4.535 4.640 -0.002 0.000 0.202 73 D C 1.782 178.211 176.300 0.216 0.000 0.974 73 D CA 0.717 54.888 54.000 0.285 0.000 0.841 73 D CB -0.738 40.180 40.800 0.197 0.000 0.953 73 D HN 0.069 nan 8.370 nan 0.000 0.478 74 L N 0.255 121.610 121.223 0.220 0.000 2.072 74 L HA -0.090 4.249 4.340 -0.002 0.000 0.205 74 L C 2.159 179.139 176.870 0.183 0.000 1.079 74 L CA 1.157 56.117 54.840 0.201 0.000 0.752 74 L CB -0.410 41.749 42.059 0.167 0.000 0.906 74 L HN -0.128 nan 8.230 nan 0.000 0.436 75 V N -0.370 119.619 119.914 0.124 0.000 2.287 75 V HA -0.367 3.753 4.120 -0.002 0.000 0.248 75 V C 2.590 178.711 176.094 0.044 0.000 1.053 75 V CA 2.393 64.728 62.300 0.058 0.000 1.027 75 V CB -0.551 31.305 31.823 0.055 0.000 0.646 75 V HN 0.445 nan 8.190 nan 0.000 0.447 76 M N -1.254 118.396 119.600 0.084 0.000 2.159 76 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 76 M C 2.157 178.494 176.300 0.060 0.000 1.063 76 M CA 2.034 57.374 55.300 0.066 0.000 1.110 76 M CB -0.489 32.161 32.600 0.084 0.000 1.374 76 M HN 0.461 nan 8.290 nan 0.000 0.411 77 F N 1.467 121.410 119.950 -0.011 0.000 2.095 77 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 77 F C 1.909 177.673 175.800 -0.060 0.000 1.104 77 F CA 1.618 59.599 58.000 -0.031 0.000 1.232 77 F CB -0.371 38.616 39.000 -0.023 0.000 0.987 77 F HN -0.028 nan 8.300 nan 0.000 0.475 78 I N 0.283 120.669 120.570 -0.305 0.000 2.226 78 I HA -0.329 3.840 4.170 -0.002 0.000 0.245 78 I C 2.440 178.312 176.117 -0.408 0.000 1.100 78 I CA 1.588 62.606 61.300 -0.469 0.000 1.374 78 I CB -0.638 37.160 38.000 -0.337 0.000 1.057 78 I HN 0.280 nan 8.210 nan 0.000 0.413 79 Q N 0.474 120.137 119.800 -0.228 0.000 2.084 79 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 79 Q C 2.325 178.245 176.000 -0.134 0.000 0.978 79 Q CA 1.702 57.460 55.803 -0.074 0.000 0.844 79 Q CB -0.181 28.567 28.738 0.016 0.000 0.898 79 Q HN 0.586 nan 8.270 nan 0.000 0.426 80 R N 0.149 120.539 120.500 -0.184 0.000 2.093 80 R HA -0.052 4.287 4.340 -0.002 0.000 0.224 80 R C 2.157 178.301 176.300 -0.260 0.000 1.101 80 R CA 0.772 56.760 56.100 -0.187 0.000 0.979 80 R CB -0.606 29.625 30.300 -0.116 0.000 0.877 80 R HN 0.116 nan 8.270 nan 0.000 0.441 81 L N 1.625 122.595 121.223 -0.422 0.000 2.012 81 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 81 L C 1.999 178.704 176.870 -0.275 0.000 1.073 81 L CA 2.024 56.611 54.840 -0.422 0.000 0.748 81 L CB -0.533 41.098 42.059 -0.713 0.000 0.891 81 L HN 0.201 nan 8.230 nan 0.000 0.431 82 S N -0.684 114.874 115.700 -0.237 0.000 2.383 82 S HA -0.147 4.322 4.470 -0.002 0.000 0.227 82 S C 2.030 176.551 174.600 -0.131 0.000 1.026 82 S CA 1.244 59.389 58.200 -0.093 0.000 0.981 82 S CB -0.511 62.749 63.200 0.100 0.000 0.818 82 S HN 0.787 nan 8.310 nan 0.000 0.472 83 S N 1.839 117.355 115.700 -0.308 0.000 2.402 83 S HA -0.126 4.343 4.470 -0.002 0.000 0.229 83 S C 1.811 176.228 174.600 -0.304 0.000 1.021 83 S CA 0.731 58.561 58.200 -0.617 0.000 0.974 83 S CB -0.482 62.252 63.200 -0.778 0.000 0.800 83 S HN 0.507 nan 8.310 nan 0.000 0.484 84 Q N 0.702 120.374 119.800 -0.214 0.000 2.050 84 Q HA -0.037 4.302 4.340 -0.002 0.000 0.202 84 Q C 2.426 178.357 176.000 -0.115 0.000 0.980 84 Q CA 1.758 57.472 55.803 -0.148 0.000 0.840 84 Q CB -0.501 28.153 28.738 -0.141 0.000 0.898 84 Q HN 0.488 nan 8.270 nan 0.000 0.424 85 V N 1.059 120.904 119.914 -0.114 0.000 2.270 85 V HA -0.276 3.843 4.120 -0.002 0.000 0.245 85 V C 2.510 178.574 176.094 -0.049 0.000 1.043 85 V CA 2.016 64.266 62.300 -0.084 0.000 1.014 85 V CB -0.850 30.921 31.823 -0.088 0.000 0.645 85 V HN 0.504 nan 8.190 nan 0.000 0.447 86 S N 0.965 116.652 115.700 -0.022 0.000 2.368 86 S HA -0.218 4.251 4.470 -0.002 0.000 0.225 86 S C 1.603 176.219 174.600 0.028 0.000 1.030 86 S CA 1.994 60.213 58.200 0.032 0.000 0.999 86 S CB -0.667 62.622 63.200 0.147 0.000 0.844 86 S HN 0.597 nan 8.310 nan 0.000 0.459 87 N N 0.928 119.630 118.700 0.003 0.000 2.398 87 N HA 0.332 5.071 4.740 -0.002 0.000 0.188 87 N C 0.991 176.491 175.510 -0.017 0.000 1.122 87 N CA 0.199 53.250 53.050 0.001 0.000 0.866 87 N CB -0.243 38.239 38.487 -0.008 0.000 0.970 87 N HN 0.420 nan 8.380 nan 0.000 0.462 88 L N -0.953 120.253 121.223 -0.028 0.000 2.599 88 L HA 0.193 4.532 4.340 -0.002 0.000 0.230 88 L C 1.079 177.938 176.870 -0.017 0.000 1.141 88 L CA 0.144 54.968 54.840 -0.026 0.000 0.877 88 L CB -0.224 41.813 42.059 -0.037 0.000 1.009 88 L HN 0.230 nan 8.230 nan 0.000 0.447 89 G N -0.080 108.713 108.800 -0.012 0.000 2.136 89 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.242 89 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.242 89 G C 0.607 175.499 174.900 -0.014 0.000 0.989 89 G CA 0.316 45.410 45.100 -0.009 0.000 0.682 89 G HN 0.357 nan 8.290 nan 0.000 0.522 90 M N 0.512 120.099 119.600 -0.021 0.000 2.505 90 M HA 0.415 4.894 4.480 -0.002 0.000 0.230 90 M C 1.292 177.573 176.300 -0.032 0.000 1.153 90 M CA 0.866 56.148 55.300 -0.030 0.000 0.997 90 M CB 0.197 32.772 32.600 -0.042 0.000 1.606 90 M HN 1.370 nan 8.290 nan 0.000 0.481 91 G N 1.040 109.825 108.800 -0.024 0.000 2.661 91 G HA2 -0.158 3.802 3.960 -0.002 0.000 0.685 91 G HA3 -0.158 3.802 3.960 -0.002 0.000 0.685 91 G C -0.349 174.532 174.900 -0.032 0.000 1.298 91 G CA -0.571 44.512 45.100 -0.029 0.000 0.855 91 G HN 0.360 nan 8.290 nan 0.000 0.560 92 T N -2.356 112.169 114.554 -0.048 0.000 2.902 92 T HA 0.725 5.074 4.350 -0.002 0.000 0.280 92 T C 0.481 175.142 174.700 -0.066 0.000 0.992 92 T CA -0.238 61.837 62.100 -0.041 0.000 1.015 92 T CB 1.897 70.731 68.868 -0.057 0.000 1.044 92 T HN 1.383 nan 8.240 nan 0.000 0.520 93 V N 1.601 121.506 119.914 -0.016 0.000 2.743 93 V HA 0.417 4.536 4.120 -0.002 0.000 0.301 93 V C 0.032 176.097 176.094 -0.049 0.000 1.057 93 V CA -0.916 61.368 62.300 -0.026 0.000 1.006 93 V CB 1.174 32.997 31.823 0.001 0.000 1.024 93 V HN 0.744 nan 8.190 nan 0.000 0.473 94 L N 4.943 126.111 121.223 -0.091 0.000 2.316 94 L HA 0.488 4.827 4.340 -0.002 0.000 0.280 94 L C -0.805 176.016 176.870 -0.082 0.000 1.006 94 L CA -0.425 54.324 54.840 -0.152 0.000 0.836 94 L CB 1.382 43.258 42.059 -0.305 0.000 1.221 94 L HN 0.399 nan 8.230 nan 0.000 0.418 95 I N 2.838 123.368 120.570 -0.067 0.000 2.315 95 I HA 0.330 4.499 4.170 -0.002 0.000 0.291 95 I C 0.985 177.064 176.117 -0.064 0.000 1.006 95 I CA 0.106 61.377 61.300 -0.049 0.000 1.265 95 I CB 0.979 38.931 38.000 -0.080 0.000 1.387 95 I HN 0.591 nan 8.210 nan 0.000 0.475 96 G N 5.635 114.413 108.800 -0.037 0.000 2.829 96 G HA2 0.150 4.109 3.960 -0.002 0.000 0.173 96 G HA3 0.150 4.109 3.960 -0.002 0.000 0.173 96 G C -0.421 174.485 174.900 0.010 0.000 1.476 96 G CA -0.317 44.751 45.100 -0.053 0.000 1.072 96 G HN 0.494 nan 8.290 nan 0.000 0.577 97 D N 0.480 120.875 120.400 -0.009 0.000 2.425 97 D HA 0.291 4.930 4.640 -0.002 0.000 0.247 97 D C 0.980 177.340 176.300 0.099 0.000 1.147 97 D CA 0.271 54.258 54.000 -0.020 0.000 0.879 97 D CB 1.597 42.263 40.800 -0.224 0.000 1.179 97 D HN 0.155 nan 8.370 nan 0.000 0.456 98 M N 0.912 120.603 119.600 0.152 0.000 2.120 98 M HA 0.356 4.835 4.480 -0.002 0.000 0.174 98 M C 1.184 177.670 176.300 0.310 0.000 1.381 98 M CA 0.322 55.758 55.300 0.225 0.000 1.196 98 M CB 0.043 32.737 32.600 0.158 0.000 0.895 98 M HN 0.411 nan 8.290 nan 0.000 0.437 99 G N -0.773 108.197 108.800 0.284 0.000 2.663 99 G HA2 0.590 4.549 3.960 -0.002 0.000 0.299 99 G HA3 0.590 4.549 3.960 -0.002 0.000 0.299 99 G C -1.201 173.873 174.900 0.289 0.000 1.372 99 G CA -0.884 44.424 45.100 0.347 0.000 0.781 99 G HN 0.213 nan 8.290 nan 0.000 0.491 100 M N 0.434 120.088 119.600 0.090 0.000 2.103 100 M HA 0.185 4.664 4.480 -0.002 0.000 0.291 100 M C -1.416 174.824 176.300 -0.100 0.000 1.216 100 M CA -1.109 54.190 55.300 -0.002 0.000 1.132 100 M CB 1.057 33.553 32.600 -0.173 0.000 1.396 100 M HN 0.216 nan 8.290 nan 0.000 0.479 101 P HA -0.086 nan 4.420 nan 0.000 0.218 101 P C 0.043 177.168 177.300 -0.292 0.000 1.149 101 P CA 1.286 63.902 63.100 -0.806 0.000 0.817 101 P CB 0.142 31.271 31.700 -0.952 0.000 0.785 102 A N -1.735 121.007 122.820 -0.129 0.000 2.594 102 A HA 0.613 4.932 4.320 -0.002 0.000 0.287 102 A C 1.076 178.584 177.584 -0.128 0.000 1.227 102 A CA 0.246 52.275 52.037 -0.014 0.000 0.952 102 A CB -0.690 18.417 19.000 0.179 0.000 1.161 102 A HN 0.258 nan 8.150 nan 0.000 0.524 103 G N -0.281 108.403 108.800 -0.194 0.000 2.552 103 G HA2 0.347 4.306 3.960 -0.002 0.000 0.265 103 G HA3 0.347 4.306 3.960 -0.002 0.000 0.265 103 G C 1.117 175.590 174.900 -0.711 0.000 1.234 103 G CA 0.324 45.212 45.100 -0.355 0.000 0.944 103 G HN 2.628 nan 8.290 nan 0.000 0.568 104 G N -2.023 106.170 108.800 -1.012 0.000 2.663 104 G HA2 0.296 4.255 3.960 -0.002 0.000 0.686 104 G HA3 0.296 4.255 3.960 -0.002 0.000 0.686 104 G C -0.129 174.237 174.900 -0.890 0.000 1.288 104 G CA 0.374 44.480 45.100 -1.657 0.000 0.836 104 G HN 1.234 nan 8.290 nan 0.000 0.584 105 R N -0.616 119.517 120.500 -0.612 0.000 2.537 105 R HA 0.329 4.668 4.340 -0.002 0.000 0.280 105 R C 0.118 176.334 176.300 -0.141 0.000 1.058 105 R CA 0.169 56.170 56.100 -0.166 0.000 1.057 105 R CB 0.162 30.490 30.300 0.045 0.000 0.973 105 R HN 0.323 nan 8.270 nan 0.000 0.438 106 F N 1.041 121.030 119.950 0.066 0.000 2.382 106 F HA 0.026 4.552 4.527 -0.002 0.000 0.331 106 F C 1.850 177.704 175.800 0.091 0.000 1.121 106 F CA -0.113 57.943 58.000 0.094 0.000 1.183 106 F CB 0.591 39.665 39.000 0.124 0.000 1.207 106 F HN 0.472 nan 8.300 nan 0.000 0.555 107 N N 0.593 119.470 118.700 0.294 0.000 2.571 107 N HA 0.163 4.902 4.740 -0.002 0.000 0.189 107 N C -0.244 175.352 175.510 0.144 0.000 1.154 107 N CA 0.699 53.856 53.050 0.179 0.000 0.907 107 N CB 0.122 38.696 38.487 0.146 0.000 0.977 107 N HN 0.758 nan 8.380 nan 0.000 0.449 108 G N -3.852 105.045 108.800 0.162 0.000 2.376 108 G HA2 0.450 4.409 3.960 -0.002 0.000 0.302 108 G HA3 0.450 4.409 3.960 -0.002 0.000 0.302 108 G C 0.271 175.152 174.900 -0.031 0.000 1.586 108 G CA -0.328 44.811 45.100 0.065 0.000 0.907 108 G HN 0.531 nan 8.290 nan 0.000 0.655 109 G N 0.218 108.957 108.800 -0.102 0.000 3.757 109 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.215 109 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.215 109 G C 0.275 174.985 174.900 -0.316 0.000 1.411 109 G CA 0.616 45.539 45.100 -0.296 0.000 0.896 109 G HN 1.387 nan 8.290 nan 0.000 0.581 110 H N 1.457 120.452 119.070 -0.125 0.000 2.517 110 H HA 0.658 5.213 4.556 -0.002 0.000 0.317 110 H C 1.276 176.655 175.328 0.085 0.000 1.080 110 H CA 0.335 56.332 56.048 -0.085 0.000 1.301 110 H CB 1.544 31.150 29.762 -0.260 0.000 1.425 110 H HN 0.534 nan 8.280 nan 0.000 0.471 111 A N 3.413 126.362 122.820 0.216 0.000 1.930 111 A HA -0.061 4.258 4.320 -0.002 0.000 0.215 111 A C 1.585 179.293 177.584 0.206 0.000 1.176 111 A CA 1.230 53.374 52.037 0.178 0.000 0.632 111 A CB 0.003 19.075 19.000 0.121 0.000 0.819 111 A HN 0.670 nan 8.150 nan 0.000 0.445 112 S N -2.820 113.037 115.700 0.261 0.000 3.124 112 S HA 0.378 4.847 4.470 -0.002 0.000 0.234 112 S C 0.404 175.208 174.600 0.339 0.000 1.045 112 S CA 0.337 58.692 58.200 0.259 0.000 1.200 112 S CB -0.108 63.230 63.200 0.230 0.000 1.186 112 S HN 0.559 nan 8.310 nan 0.000 0.617 113 H N 0.532 119.653 119.070 0.086 0.000 2.862 113 H HA -0.121 4.434 4.556 -0.002 0.000 0.290 113 H C 0.429 175.803 175.328 0.076 0.000 1.211 113 H CA 0.965 57.047 56.048 0.056 0.000 1.140 113 H CB -1.842 27.842 29.762 -0.129 0.000 1.341 113 H HN 0.642 nan 8.280 nan 0.000 0.392 114 Q N -0.382 119.465 119.800 0.078 0.000 2.378 114 Q HA 0.025 4.364 4.340 -0.002 0.000 0.216 114 Q C 1.792 177.684 176.000 -0.180 0.000 0.892 114 Q CA 1.333 57.058 55.803 -0.130 0.000 0.931 114 Q CB 0.680 29.309 28.738 -0.181 0.000 1.086 114 Q HN 0.542 nan 8.270 nan 0.000 0.528 115 T N -4.362 110.138 114.554 -0.090 0.000 3.091 115 T HA 0.378 4.727 4.350 -0.002 0.000 0.277 115 T C 1.104 175.792 174.700 -0.020 0.000 0.996 115 T CA 0.273 62.304 62.100 -0.116 0.000 0.897 115 T CB 0.956 69.689 68.868 -0.224 0.000 1.109 115 T HN 0.284 nan 8.240 nan 0.000 0.534 116 G N 1.573 110.395 108.800 0.036 0.000 2.137 116 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.237 116 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.237 116 G C 0.348 175.321 174.900 0.122 0.000 1.002 116 G CA 0.354 45.514 45.100 0.099 0.000 0.702 116 G HN 0.598 nan 8.290 nan 0.000 0.515 117 L N -0.459 120.832 121.223 0.113 0.000 3.135 117 L HA 0.370 4.709 4.340 -0.002 0.000 0.279 117 L C -0.139 176.774 176.870 0.072 0.000 1.200 117 L CA -0.315 54.602 54.840 0.128 0.000 1.016 117 L CB 0.485 42.684 42.059 0.233 0.000 1.391 117 L HN 0.046 nan 8.230 nan 0.000 0.588 118 D N 0.771 121.159 120.400 -0.019 0.000 2.362 118 D HA 0.482 5.121 4.640 -0.002 0.000 0.247 118 D C -1.013 175.176 176.300 -0.185 0.000 1.050 118 D CA -0.053 53.819 54.000 -0.214 0.000 0.839 118 D CB 3.678 44.014 40.800 -0.773 0.000 1.283 118 D HN -0.283 nan 8.370 nan 0.000 0.477 119 V N 2.057 121.990 119.914 0.031 0.000 2.686 119 V HA 0.212 4.331 4.120 -0.002 0.000 0.306 119 V C -1.429 174.852 176.094 0.312 0.000 1.065 119 V CA -0.728 61.686 62.300 0.191 0.000 0.894 119 V CB 2.304 34.239 31.823 0.187 0.000 1.004 119 V HN 0.374 nan 8.190 nan 0.000 0.424 120 D N 5.973 126.576 120.400 0.339 0.000 2.256 120 D HA 0.532 5.171 4.640 -0.002 0.000 0.250 120 D C -0.399 176.066 176.300 0.276 0.000 1.093 120 D CA 0.408 54.628 54.000 0.367 0.000 0.882 120 D CB 1.762 42.706 40.800 0.239 0.000 1.185 120 D HN 0.474 nan 8.370 nan 0.000 0.437 121 I N 2.242 123.015 120.570 0.339 0.000 2.499 121 I HA 0.224 4.393 4.170 -0.002 0.000 0.288 121 I C 0.026 176.369 176.117 0.378 0.000 1.048 121 I CA -0.815 60.638 61.300 0.255 0.000 1.062 121 I CB 1.695 39.806 38.000 0.186 0.000 1.238 121 I HN 0.152 nan 8.210 nan 0.000 0.426 122 F N 5.417 125.421 119.950 0.091 0.000 2.506 122 F HA 0.139 4.666 4.527 -0.001 0.000 0.351 122 F C 0.866 176.704 175.800 0.064 0.000 1.136 122 F CA -0.507 57.548 58.000 0.092 0.000 1.298 122 F CB 0.869 39.874 39.000 0.009 0.000 1.145 122 F HN 0.329 nan 8.300 nan 0.000 0.593 123 L N 4.549 125.845 121.223 0.121 0.000 2.934 123 L HA 0.207 4.546 4.340 -0.002 0.000 0.233 123 L C -0.604 176.272 176.870 0.010 0.000 1.358 123 L CA 0.217 55.091 54.840 0.057 0.000 1.233 123 L CB -0.614 41.488 42.059 0.072 0.000 1.594 123 L HN 0.607 nan 8.230 nan 0.000 0.439 124 Q N 1.073 120.894 119.800 0.035 0.000 2.345 124 Q HA 0.562 4.901 4.340 -0.002 0.000 0.275 124 Q C -1.054 174.921 176.000 -0.042 0.000 1.063 124 Q CA -0.581 55.233 55.803 0.019 0.000 0.819 124 Q CB 3.296 32.091 28.738 0.095 0.000 1.356 124 Q HN 0.290 nan 8.270 nan 0.000 0.418 125 L N 3.472 124.662 121.223 -0.055 0.000 2.408 125 L HA 0.418 4.757 4.340 -0.002 0.000 0.257 125 L C -2.402 174.422 176.870 -0.076 0.000 1.053 125 L CA -1.936 52.853 54.840 -0.085 0.000 0.922 125 L CB 1.108 43.130 42.059 -0.063 0.000 1.261 125 L HN 0.267 nan 8.230 nan 0.000 0.458 126 P HA 0.024 nan 4.420 nan 0.000 0.265 126 P C 0.097 177.388 177.300 -0.016 0.000 1.193 126 P CA -0.106 62.955 63.100 -0.064 0.000 0.765 126 P CB 0.763 32.307 31.700 -0.260 0.000 0.823 127 K N 0.501 120.924 120.400 0.039 0.000 2.356 127 K HA 0.126 4.445 4.320 -0.002 0.000 0.195 127 K C 0.429 177.050 176.600 0.034 0.000 1.037 127 K CA 0.850 57.153 56.287 0.026 0.000 1.014 127 K CB 0.063 32.582 32.500 0.031 0.000 0.815 127 K HN 0.424 nan 8.250 nan 0.000 0.507 128 T N 1.277 115.872 114.554 0.068 0.000 2.893 128 T HA 0.346 4.695 4.350 -0.002 0.000 0.291 128 T C -0.265 174.503 174.700 0.113 0.000 1.028 128 T CA -0.743 61.399 62.100 0.070 0.000 0.995 128 T CB 2.192 71.104 68.868 0.072 0.000 1.051 128 T HN -0.041 nan 8.240 nan 0.000 0.470 129 R N 1.174 121.720 120.500 0.076 0.000 2.570 129 R HA 0.072 4.411 4.340 -0.002 0.000 0.277 129 R C -0.253 176.193 176.300 0.242 0.000 1.039 129 R CA -0.273 55.883 56.100 0.092 0.000 1.065 129 R CB 0.351 30.669 30.300 0.030 0.000 0.964 129 R HN 0.489 nan 8.270 nan 0.000 0.428 130 W N 1.882 123.176 121.300 -0.010 0.000 2.137 130 W HA -0.007 4.652 4.660 -0.002 0.000 0.344 130 W C 1.010 177.519 176.519 -0.017 0.000 1.286 130 W CA -0.530 56.812 57.345 -0.005 0.000 1.240 130 W CB 0.106 29.567 29.460 0.002 0.000 1.141 130 W HN 0.551 nan 8.180 nan 0.000 0.579 131 T N -1.407 113.231 114.554 0.141 0.000 2.788 131 T HA 0.153 4.502 4.350 -0.002 0.000 0.287 131 T C 1.186 175.926 174.700 0.066 0.000 1.007 131 T CA -0.222 61.914 62.100 0.061 0.000 1.005 131 T CB 0.938 69.805 68.868 -0.002 0.000 1.012 131 T HN 0.298 nan 8.240 nan 0.000 0.530 132 S N 0.986 116.707 115.700 0.034 0.000 2.374 132 S HA -0.120 4.349 4.470 -0.002 0.000 0.227 132 S C 2.486 177.099 174.600 0.022 0.000 1.037 132 S CA 1.236 59.452 58.200 0.028 0.000 1.024 132 S CB -1.052 62.155 63.200 0.011 0.000 0.861 132 S HN 0.903 nan 8.310 nan 0.000 0.456 133 A N 1.193 124.013 122.820 -0.000 0.000 1.902 133 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 133 A C 2.112 179.675 177.584 -0.034 0.000 1.181 133 A CA 1.417 53.444 52.037 -0.017 0.000 0.623 133 A CB -0.614 18.367 19.000 -0.032 0.000 0.818 133 A HN 0.546 nan 8.150 nan 0.000 0.443 134 Q N -0.530 119.231 119.800 -0.065 0.000 2.124 134 Q HA -0.067 4.272 4.340 -0.002 0.000 0.202 134 Q C 2.001 178.031 176.000 0.051 0.000 0.977 134 Q CA 1.361 57.073 55.803 -0.152 0.000 0.850 134 Q CB -0.287 28.203 28.738 -0.413 0.000 0.901 134 Q HN 0.684 nan 8.270 nan 0.000 0.429 135 L N -0.316 121.001 121.223 0.156 0.000 2.156 135 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 135 L C 1.972 178.887 176.870 0.075 0.000 1.095 135 L CA 0.313 55.260 54.840 0.177 0.000 0.770 135 L CB -0.170 41.967 42.059 0.130 0.000 0.914 135 L HN 0.230 nan 8.230 nan 0.000 0.439 136 L N -0.334 120.916 121.223 0.045 0.000 2.156 136 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 136 L C 1.130 178.012 176.870 0.020 0.000 1.095 136 L CA 1.542 56.399 54.840 0.029 0.000 0.770 136 L CB -0.340 41.733 42.059 0.023 0.000 0.914 136 L HN 0.142 nan 8.230 nan 0.000 0.439 137 R N 0.087 120.597 120.500 0.015 0.000 2.748 137 R HA 0.271 4.610 4.340 -0.002 0.000 0.283 137 R C -2.324 173.991 176.300 0.026 0.000 1.507 137 R CA -1.441 54.667 56.100 0.014 0.000 1.666 137 R CB 0.503 30.801 30.300 -0.003 0.000 1.237 137 R HN 0.043 nan 8.270 nan 0.000 0.633 138 P HA -0.014 nan 4.420 nan 0.000 0.271 138 P C -0.788 176.677 177.300 0.276 0.000 1.216 138 P CA -0.337 62.875 63.100 0.188 0.000 0.771 138 P CB 1.112 32.865 31.700 0.089 0.000 0.864 139 Q N 2.389 122.346 119.800 0.262 0.000 2.360 139 Q HA 0.507 4.846 4.340 -0.002 0.000 0.254 139 Q C -0.517 175.709 176.000 0.377 0.000 0.975 139 Q CA -0.519 55.416 55.803 0.220 0.000 0.912 139 Q CB 0.365 29.121 28.738 0.030 0.000 1.212 139 Q HN 0.563 nan 8.270 nan 0.000 0.452 140 A N 3.674 126.640 122.820 0.244 0.000 2.425 140 A HA 0.403 4.722 4.320 -0.002 0.000 0.242 140 A C -0.881 176.673 177.584 -0.050 0.000 1.077 140 A CA -0.343 51.633 52.037 -0.101 0.000 0.781 140 A CB 0.252 19.191 19.000 -0.102 0.000 1.020 140 A HN 0.731 nan 8.150 nan 0.000 0.494 141 L N 1.896 123.038 121.223 -0.135 0.000 2.345 141 L HA 0.370 4.709 4.340 -0.002 0.000 0.274 141 L C -0.615 176.235 176.870 -0.033 0.000 0.999 141 L CA -0.438 54.385 54.840 -0.030 0.000 0.849 141 L CB 1.398 43.469 42.059 0.019 0.000 1.220 141 L HN 0.702 nan 8.230 nan 0.000 0.422 142 D N 4.477 124.878 120.400 0.001 0.000 2.346 142 D HA 0.078 4.717 4.640 -0.002 0.000 0.260 142 D C 0.835 177.167 176.300 0.052 0.000 1.252 142 D CA 0.248 54.261 54.000 0.022 0.000 0.895 142 D CB 0.824 41.639 40.800 0.027 0.000 1.097 142 D HN 0.645 nan 8.370 nan 0.000 0.489 143 L N 3.032 124.303 121.223 0.080 0.000 2.591 143 L HA 0.123 4.462 4.340 -0.002 0.000 0.228 143 L C 0.251 177.187 176.870 0.110 0.000 1.133 143 L CA -0.023 54.900 54.840 0.138 0.000 0.880 143 L CB 0.209 42.410 42.059 0.236 0.000 1.033 143 L HN 0.158 nan 8.230 nan 0.000 0.450 144 V N -0.802 119.144 119.914 0.052 0.000 2.628 144 V HA 0.273 4.392 4.120 -0.002 0.000 0.306 144 V C 0.452 176.508 176.094 -0.064 0.000 1.045 144 V CA -0.902 61.395 62.300 -0.005 0.000 0.905 144 V CB 2.009 33.842 31.823 0.017 0.000 0.997 144 V HN 0.285 nan 8.190 nan 0.000 0.436 145 S N 4.279 119.852 115.700 -0.211 0.000 2.580 145 S HA 0.162 4.631 4.470 -0.002 0.000 0.266 145 S C 1.099 175.622 174.600 -0.127 0.000 1.354 145 S CA -0.083 57.953 58.200 -0.273 0.000 1.008 145 S CB 0.485 63.203 63.200 -0.803 0.000 0.898 145 S HN 0.652 nan 8.310 nan 0.000 0.555 146 R N 1.057 121.515 120.500 -0.070 0.000 2.091 146 R HA -0.125 4.214 4.340 -0.002 0.000 0.238 146 R C 1.651 177.946 176.300 -0.008 0.000 1.136 146 R CA 1.912 58.002 56.100 -0.018 0.000 0.959 146 R CB -0.612 29.689 30.300 0.003 0.000 0.856 146 R HN 0.933 nan 8.270 nan 0.000 0.437 147 D N -1.213 119.175 120.400 -0.021 0.000 2.363 147 D HA 0.005 4.644 4.640 -0.002 0.000 0.220 147 D C 1.143 177.466 176.300 0.038 0.000 0.994 147 D CA 0.957 54.967 54.000 0.016 0.000 0.890 147 D CB 0.047 40.868 40.800 0.034 0.000 0.906 147 D HN 0.337 nan 8.370 nan 0.000 0.530 148 G N 0.468 109.268 108.800 0.001 0.000 2.179 148 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.260 148 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.260 148 G C 1.094 176.081 174.900 0.146 0.000 0.977 148 G CA 0.510 45.657 45.100 0.079 0.000 0.641 148 G HN 0.470 nan 8.290 nan 0.000 0.533 149 K N -0.013 120.395 120.400 0.014 0.000 2.361 149 K HA 0.189 4.508 4.320 -0.002 0.000 0.196 149 K C 0.851 177.388 176.600 -0.105 0.000 1.039 149 K CA 1.220 57.465 56.287 -0.070 0.000 1.001 149 K CB 0.183 32.669 32.500 -0.025 0.000 0.795 149 K HN 0.919 nan 8.250 nan 0.000 0.495 150 H N -2.949 116.067 119.070 -0.091 0.000 3.017 150 H HA 0.358 4.913 4.556 -0.002 0.000 0.346 150 H C -0.446 174.846 175.328 -0.060 0.000 1.286 150 H CA -1.398 54.583 56.048 -0.113 0.000 1.120 150 H CB 0.819 30.510 29.762 -0.118 0.000 1.860 150 H HN -0.175 nan 8.280 nan 0.000 0.542 151 V N -0.138 119.771 119.914 -0.008 0.000 2.924 151 V HA 0.287 4.406 4.120 -0.002 0.000 0.305 151 V C 0.280 176.457 176.094 0.139 0.000 1.073 151 V CA -0.930 61.366 62.300 -0.006 0.000 1.098 151 V CB 0.857 32.611 31.823 -0.116 0.000 1.000 151 V HN 0.633 nan 8.190 nan 0.000 0.484 152 V N 5.178 125.168 119.914 0.128 0.000 2.450 152 V HA 0.063 4.182 4.120 -0.002 0.000 0.281 152 V C 1.829 178.042 176.094 0.198 0.000 1.019 152 V CA 0.911 63.310 62.300 0.165 0.000 1.062 152 V CB 0.172 32.066 31.823 0.117 0.000 0.979 152 V HN 1.291 nan 8.190 nan 0.000 0.477 153 S N 3.531 119.339 115.700 0.181 0.000 2.419 153 S HA -0.194 4.275 4.470 -0.002 0.000 0.235 153 S C 1.671 176.358 174.600 0.145 0.000 1.019 153 S CA 1.542 59.828 58.200 0.144 0.000 0.982 153 S CB -0.500 62.747 63.200 0.078 0.000 0.789 153 S HN 0.950 nan 8.310 nan 0.000 0.490 154 T N -1.128 113.501 114.554 0.125 0.000 3.081 154 T HA 0.387 4.736 4.350 -0.002 0.000 0.250 154 T C 1.454 176.219 174.700 0.108 0.000 1.100 154 T CA 0.051 62.212 62.100 0.101 0.000 1.038 154 T CB -0.233 68.681 68.868 0.076 0.000 0.962 154 T HN 0.404 nan 8.240 nan 0.000 0.516 155 L N -1.419 119.892 121.223 0.146 0.000 2.537 155 L HA 0.396 4.735 4.340 -0.002 0.000 0.224 155 L C 1.130 178.106 176.870 0.178 0.000 1.065 155 L CA -0.540 54.383 54.840 0.139 0.000 0.860 155 L CB 0.071 42.210 42.059 0.134 0.000 1.086 155 L HN 0.399 nan 8.230 nan 0.000 0.482 156 W N 3.729 125.063 121.300 0.056 0.000 2.303 156 W HA 0.201 4.861 4.660 -0.001 0.000 0.318 156 W C -0.560 175.995 176.519 0.059 0.000 1.362 156 W CA 0.368 57.752 57.345 0.064 0.000 1.234 156 W CB 0.673 30.175 29.460 0.070 0.000 1.248 156 W HN -0.038 nan 8.180 nan 0.000 0.546 157 K N 6.157 126.184 120.400 -0.622 0.000 2.435 157 K HA 0.257 4.576 4.320 -0.002 0.000 0.251 157 K C -1.753 174.550 176.600 -0.495 0.000 0.954 157 K CA -1.634 54.422 56.287 -0.385 0.000 0.820 157 K CB 2.435 34.803 32.500 -0.221 0.000 1.292 157 K HN 0.056 nan 8.250 nan 0.000 0.436 158 P HA -0.245 nan 4.420 nan 0.000 0.218 158 P C 0.707 177.973 177.300 -0.057 0.000 1.148 158 P CA 1.225 64.271 63.100 -0.090 0.000 0.822 158 P CB 0.173 31.854 31.700 -0.031 0.000 0.784 159 E N -0.380 119.751 120.200 -0.116 0.000 2.153 159 E HA -0.141 4.208 4.350 -0.002 0.000 0.194 159 E C 1.646 178.157 176.600 -0.149 0.000 0.988 159 E CA 1.016 57.356 56.400 -0.099 0.000 0.811 159 E CB -0.745 28.900 29.700 -0.090 0.000 0.746 159 E HN 0.136 nan 8.360 nan 0.000 0.466 160 I N 0.898 121.299 120.570 -0.282 0.000 2.406 160 I HA -0.140 4.029 4.170 -0.002 0.000 0.249 160 I C 2.376 178.342 176.117 -0.251 0.000 1.122 160 I CA 0.743 61.843 61.300 -0.333 0.000 1.431 160 I CB -1.211 36.458 38.000 -0.552 0.000 1.087 160 I HN 0.105 nan 8.210 nan 0.000 0.424 161 F N 2.089 121.810 119.950 -0.382 0.000 2.091 161 F HA -0.273 4.253 4.527 -0.002 0.000 0.299 161 F C 2.663 178.430 175.800 -0.054 0.000 1.103 161 F CA 2.015 60.012 58.000 -0.004 0.000 1.228 161 F CB -0.301 38.777 39.000 0.129 0.000 0.984 161 F HN -0.051 nan 8.300 nan 0.000 0.477 162 S N 0.624 116.258 115.700 -0.110 0.000 2.383 162 S HA -0.145 4.324 4.470 -0.002 0.000 0.227 162 S C 1.851 176.281 174.600 -0.284 0.000 1.026 162 S CA 1.126 59.185 58.200 -0.234 0.000 0.981 162 S CB -0.669 62.498 63.200 -0.055 0.000 0.818 162 S HN 0.445 nan 8.310 nan 0.000 0.472 163 L N 2.101 123.207 121.223 -0.194 0.000 2.012 163 L HA -0.055 4.284 4.340 -0.002 0.000 0.210 163 L C 1.863 178.627 176.870 -0.177 0.000 1.073 163 L CA 1.760 56.506 54.840 -0.156 0.000 0.748 163 L CB -0.589 41.410 42.059 -0.100 0.000 0.891 163 L HN 0.297 nan 8.230 nan 0.000 0.431 164 I N -0.700 119.757 120.570 -0.189 0.000 2.286 164 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 164 I C 2.562 178.455 176.117 -0.374 0.000 1.104 164 I CA 1.389 62.599 61.300 -0.151 0.000 1.397 164 I CB -0.470 37.536 38.000 0.010 0.000 1.072 164 I HN 0.315 nan 8.210 nan 0.000 0.417 165 K N 1.599 121.524 120.400 -0.793 0.000 2.032 165 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 165 K C 2.183 178.313 176.600 -0.783 0.000 1.048 165 K CA 1.483 56.955 56.287 -1.358 0.000 0.927 165 K CB -0.094 31.388 32.500 -1.697 0.000 0.712 165 K HN 0.250 nan 8.250 nan 0.000 0.441 166 L N 0.366 121.297 121.223 -0.487 0.000 2.093 166 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 166 L C 2.627 179.401 176.870 -0.160 0.000 1.085 166 L CA 1.063 55.728 54.840 -0.291 0.000 0.755 166 L CB -0.504 41.422 42.059 -0.221 0.000 0.904 166 L HN 0.301 nan 8.230 nan 0.000 0.435 167 A N 0.157 122.913 122.820 -0.106 0.000 1.877 167 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 167 A C 2.511 180.117 177.584 0.036 0.000 1.186 167 A CA 1.742 53.844 52.037 0.108 0.000 0.620 167 A CB -0.700 18.397 19.000 0.163 0.000 0.822 167 A HN 0.381 nan 8.150 nan 0.000 0.443 168 A N -1.037 121.736 122.820 -0.080 0.000 1.969 168 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 168 A C 2.008 179.583 177.584 -0.016 0.000 1.169 168 A CA 1.390 53.417 52.037 -0.016 0.000 0.635 168 A CB -0.421 18.669 19.000 0.150 0.000 0.810 168 A HN 0.642 nan 8.150 nan 0.000 0.445 169 Q N -0.095 119.636 119.800 -0.115 0.000 2.451 169 Q HA -0.023 4.316 4.340 -0.002 0.000 0.206 169 Q C -0.109 175.874 176.000 -0.027 0.000 0.947 169 Q CA -0.075 55.686 55.803 -0.071 0.000 0.937 169 Q CB 0.061 28.697 28.738 -0.170 0.000 1.025 169 Q HN 0.616 nan 8.270 nan 0.000 0.511 170 D N 1.547 121.947 120.400 0.001 0.000 2.425 170 D HA -0.057 4.582 4.640 -0.002 0.000 0.247 170 D C 0.831 177.132 176.300 0.003 0.000 1.147 170 D CA 0.204 54.231 54.000 0.046 0.000 0.879 170 D CB 0.965 41.883 40.800 0.197 0.000 1.179 170 D HN 0.193 nan 8.370 nan 0.000 0.456 171 K N 2.663 123.067 120.400 0.007 0.000 2.280 171 K HA -0.142 4.177 4.320 -0.002 0.000 0.202 171 K C 0.514 177.092 176.600 -0.035 0.000 1.047 171 K CA 1.008 57.288 56.287 -0.010 0.000 0.942 171 K CB 0.257 32.756 32.500 -0.000 0.000 0.739 171 K HN 0.215 nan 8.250 nan 0.000 0.457 172 D N 1.018 121.391 120.400 -0.046 0.000 2.348 172 D HA 0.035 4.674 4.640 -0.002 0.000 0.211 172 D C 0.020 176.208 176.300 -0.187 0.000 0.998 172 D CA 0.241 54.186 54.000 -0.092 0.000 0.873 172 D CB 0.307 41.068 40.800 -0.065 0.000 0.925 172 D HN -0.020 nan 8.370 nan 0.000 0.524 173 V N 1.343 121.121 119.914 -0.226 0.000 2.546 173 V HA 0.137 4.256 4.120 -0.002 0.000 0.284 173 V C 1.646 177.617 176.094 -0.205 0.000 1.050 173 V CA 0.250 62.371 62.300 -0.298 0.000 0.981 173 V CB 1.693 33.325 31.823 -0.318 0.000 0.990 173 V HN 0.197 nan 8.190 nan 0.000 0.474 174 T N 2.395 116.808 114.554 -0.234 0.000 3.046 174 T HA 0.319 4.668 4.350 -0.002 0.000 0.242 174 T C 0.723 175.259 174.700 -0.273 0.000 1.018 174 T CA -0.033 61.940 62.100 -0.211 0.000 1.131 174 T CB 0.359 69.107 68.868 -0.200 0.000 0.904 174 T HN 0.499 nan 8.240 nan 0.000 0.459 175 R N -0.091 120.181 120.500 -0.380 0.000 2.698 175 R HA 0.713 5.052 4.340 -0.002 0.000 0.275 175 R C -1.655 174.290 176.300 -0.592 0.000 1.001 175 R CA -0.713 55.053 56.100 -0.555 0.000 0.896 175 R CB 2.358 32.177 30.300 -0.802 0.000 1.218 175 R HN 0.228 nan 8.270 nan 0.000 0.462 176 I N 2.804 123.011 120.570 -0.605 0.000 2.468 176 I HA 0.335 4.504 4.170 -0.002 0.000 0.285 176 I C -1.007 174.776 176.117 -0.556 0.000 1.039 176 I CA -0.630 60.409 61.300 -0.435 0.000 1.074 176 I CB 1.429 39.329 38.000 -0.167 0.000 1.228 176 I HN 0.369 nan 8.210 nan 0.000 0.436 177 F N 6.489 126.282 119.950 -0.262 0.000 2.411 177 F HA 0.578 5.104 4.527 -0.002 0.000 0.350 177 F C 0.426 176.074 175.800 -0.253 0.000 1.114 177 F CA -0.663 57.132 58.000 -0.342 0.000 1.135 177 F CB 1.414 40.094 39.000 -0.533 0.000 1.120 177 F HN 0.179 nan 8.300 nan 0.000 0.495 178 V N 0.374 120.221 119.914 -0.111 0.000 3.159 178 V HA 0.484 4.603 4.120 -0.002 0.000 0.308 178 V C -0.502 175.530 176.094 -0.103 0.000 1.190 178 V CA -1.285 60.993 62.300 -0.036 0.000 1.037 178 V CB 1.738 33.569 31.823 0.014 0.000 1.060 178 V HN 0.765 nan 8.190 nan 0.000 0.437 179 N N 2.097 120.790 118.700 -0.011 0.000 2.395 179 N HA 0.134 4.873 4.740 -0.002 0.000 0.246 179 N C -1.667 173.726 175.510 -0.194 0.000 1.246 179 N CA -0.515 52.486 53.050 -0.082 0.000 0.879 179 N CB 1.755 40.254 38.487 0.021 0.000 1.098 179 N HN 0.547 nan 8.380 nan 0.000 0.444 180 P HA -0.127 nan 4.420 nan 0.000 0.216 180 P C 0.759 178.058 177.300 -0.001 0.000 1.150 180 P CA 1.470 64.334 63.100 -0.394 0.000 0.843 180 P CB -0.003 31.254 31.700 -0.737 0.000 0.787 181 A N -0.743 122.165 122.820 0.147 0.000 1.933 181 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 181 A C 2.229 179.797 177.584 -0.028 0.000 1.175 181 A CA 1.367 53.513 52.037 0.181 0.000 0.628 181 A CB -1.555 17.517 19.000 0.119 0.000 0.814 181 A HN 0.142 nan 8.150 nan 0.000 0.444 182 I N -0.752 119.786 120.570 -0.055 0.000 2.202 182 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 182 I C 2.499 178.561 176.117 -0.092 0.000 1.091 182 I CA 1.789 63.022 61.300 -0.113 0.000 1.368 182 I CB -0.250 37.781 38.000 0.052 0.000 1.058 182 I HN 0.357 nan 8.210 nan 0.000 0.410 183 K N 1.013 121.376 120.400 -0.061 0.000 2.063 183 K HA -0.295 4.024 4.320 -0.002 0.000 0.208 183 K C 2.232 178.804 176.600 -0.046 0.000 1.048 183 K CA 1.774 58.026 56.287 -0.058 0.000 0.928 183 K CB -0.152 32.276 32.500 -0.120 0.000 0.713 183 K HN 0.252 nan 8.250 nan 0.000 0.442 184 Q N 0.188 119.983 119.800 -0.009 0.000 2.096 184 Q HA -0.284 4.055 4.340 -0.002 0.000 0.204 184 Q C 2.166 178.110 176.000 -0.094 0.000 0.982 184 Q CA 2.001 57.803 55.803 -0.001 0.000 0.850 184 Q CB -0.069 28.716 28.738 0.079 0.000 0.901 184 Q HN 0.318 nan 8.270 nan 0.000 0.422 185 Q N 0.193 119.867 119.800 -0.210 0.000 2.119 185 Q HA -0.081 4.258 4.340 -0.002 0.000 0.201 185 Q C 1.921 177.853 176.000 -0.115 0.000 0.972 185 Q CA 1.347 56.941 55.803 -0.348 0.000 0.847 185 Q CB -0.163 28.021 28.738 -0.924 0.000 0.903 185 Q HN 0.518 nan 8.270 nan 0.000 0.433 186 L N -0.887 120.359 121.223 0.038 0.000 2.083 186 L HA -0.234 4.105 4.340 -0.002 0.000 0.209 186 L C 2.446 179.426 176.870 0.183 0.000 1.083 186 L CA 0.924 55.969 54.840 0.342 0.000 0.752 186 L CB -0.546 41.721 42.059 0.347 0.000 0.899 186 L HN 0.344 nan 8.230 nan 0.000 0.433 187 c N -0.191 118.414 118.600 0.009 0.000 2.425 187 c HA -0.134 4.435 4.570 -0.002 0.000 0.277 187 c C 2.727 176.809 174.090 -0.013 0.000 1.280 187 c CA 0.547 56.848 56.329 -0.047 0.000 1.744 187 c CB -0.770 41.703 42.510 -0.062 0.000 1.989 187 c HN 0.439 nan 8.230 nan 0.000 0.491 188 L N 0.309 121.524 121.223 -0.014 0.000 2.109 188 L HA -0.081 4.258 4.340 -0.002 0.000 0.207 188 L C 2.004 178.865 176.870 -0.016 0.000 1.086 188 L CA 1.344 56.168 54.840 -0.028 0.000 0.760 188 L CB -0.633 41.390 42.059 -0.060 0.000 0.910 188 L HN 0.245 nan 8.230 nan 0.000 0.437 189 D N 0.070 120.473 120.400 0.005 0.000 2.323 189 D HA -0.016 4.623 4.640 -0.002 0.000 0.209 189 D C 2.110 178.335 176.300 -0.125 0.000 0.973 189 D CA 0.937 54.838 54.000 -0.164 0.000 0.874 189 D CB 0.203 40.760 40.800 -0.405 0.000 0.930 189 D HN 0.229 nan 8.370 nan 0.000 0.521 190 A N 0.303 123.230 122.820 0.178 0.000 2.066 190 A HA 0.334 4.653 4.320 -0.002 0.000 0.218 190 A C 1.697 179.425 177.584 0.241 0.000 1.157 190 A CA 1.445 53.726 52.037 0.407 0.000 0.670 190 A CB -0.532 18.651 19.000 0.304 0.000 0.804 190 A HN 0.298 nan 8.150 nan 0.000 0.453 191 G N -1.373 107.488 108.800 0.102 0.000 2.556 191 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.283 191 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.283 191 G C 0.866 175.811 174.900 0.075 0.000 1.177 191 G CA 0.856 45.999 45.100 0.072 0.000 0.978 191 G HN 0.628 nan 8.290 nan 0.000 0.554 192 T N 0.623 115.226 114.554 0.082 0.000 3.057 192 T HA 0.223 4.572 4.350 -0.002 0.000 0.254 192 T C 0.706 175.463 174.700 0.095 0.000 1.094 192 T CA 1.243 63.383 62.100 0.068 0.000 1.088 192 T CB 0.019 68.918 68.868 0.052 0.000 0.934 192 T HN 0.558 nan 8.240 nan 0.000 0.497 193 D N 1.479 121.976 120.400 0.161 0.000 2.500 193 D HA 0.221 4.860 4.640 -0.002 0.000 0.219 193 D C 0.941 177.432 176.300 0.319 0.000 1.137 193 D CA -0.199 53.935 54.000 0.225 0.000 0.946 193 D CB 0.272 41.220 40.800 0.247 0.000 1.022 193 D HN 0.138 nan 8.370 nan 0.000 0.518 194 R N 1.671 122.241 120.500 0.116 0.000 2.394 194 R HA 0.087 4.426 4.340 -0.002 0.000 0.220 194 R C 0.690 176.799 176.300 -0.318 0.000 0.887 194 R CA -0.224 55.784 56.100 -0.153 0.000 1.034 194 R CB 0.617 30.844 30.300 -0.122 0.000 1.179 194 R HN 0.183 nan 8.270 nan 0.000 0.561 195 D N 1.295 121.654 120.400 -0.068 0.000 2.149 195 D HA -0.218 4.421 4.640 -0.002 0.000 0.198 195 D C 1.745 177.997 176.300 -0.080 0.000 0.990 195 D CA 1.061 55.026 54.000 -0.058 0.000 0.839 195 D CB -0.291 40.529 40.800 0.033 0.000 0.948 195 D HN 0.431 nan 8.370 nan 0.000 0.460 196 W N 1.335 122.618 121.300 -0.027 0.000 2.387 196 W HA -0.107 4.553 4.660 -0.001 0.000 0.272 196 W C 1.347 177.830 176.519 -0.060 0.000 1.224 196 W CA 0.197 57.512 57.345 -0.050 0.000 1.210 196 W CB -1.183 28.244 29.460 -0.054 0.000 1.125 196 W HN 0.018 nan 8.180 nan 0.000 0.572 197 L N 1.116 121.850 121.223 -0.815 0.000 2.187 197 L HA -0.214 4.125 4.340 -0.002 0.000 0.213 197 L C 3.081 179.771 176.870 -0.300 0.000 1.100 197 L CA 1.906 56.328 54.840 -0.696 0.000 0.765 197 L CB -0.906 40.733 42.059 -0.700 0.000 0.904 197 L HN -0.010 nan 8.230 nan 0.000 0.437 198 R N 0.773 121.145 120.500 -0.212 0.000 2.127 198 R HA -0.181 4.158 4.340 -0.002 0.000 0.238 198 R C 2.107 178.326 176.300 -0.136 0.000 1.134 198 R CA 1.357 57.371 56.100 -0.142 0.000 0.975 198 R CB 0.005 30.243 30.300 -0.103 0.000 0.865 198 R HN 0.331 nan 8.270 nan 0.000 0.447 199 K N -0.059 120.274 120.400 -0.111 0.000 2.288 199 K HA 0.019 4.338 4.320 -0.002 0.000 0.201 199 K C 0.228 176.698 176.600 -0.217 0.000 1.048 199 K CA 0.451 56.651 56.287 -0.146 0.000 0.956 199 K CB 0.301 32.752 32.500 -0.082 0.000 0.746 199 K HN 0.016 nan 8.250 nan 0.000 0.461 200 V N 3.570 123.385 119.914 -0.165 0.000 2.455 200 V HA 0.085 4.204 4.120 -0.002 0.000 0.273 200 V C 0.122 176.066 176.094 -0.251 0.000 1.045 200 V CA -0.306 61.881 62.300 -0.188 0.000 0.976 200 V CB 0.748 32.522 31.823 -0.082 0.000 0.993 200 V HN 0.162 nan 8.190 nan 0.000 0.475 201 R N 5.317 125.605 120.500 -0.354 0.000 2.393 201 R HA 0.456 4.795 4.340 -0.002 0.000 0.315 201 R C -2.879 173.268 176.300 -0.256 0.000 0.952 201 R CA -2.685 53.236 56.100 -0.299 0.000 0.842 201 R CB 1.504 31.558 30.300 -0.411 0.000 1.163 201 R HN 0.363 nan 8.270 nan 0.000 0.450 202 P HA 0.118 nan 4.420 nan 0.000 0.268 202 P C -0.562 176.269 177.300 -0.781 0.000 1.205 202 P CA 0.008 62.649 63.100 -0.766 0.000 0.771 202 P CB 0.892 31.750 31.700 -1.404 0.000 0.858 203 W N 3.457 124.127 121.300 -1.050 0.000 3.074 203 W HA 0.339 4.998 4.660 -0.002 0.000 0.332 203 W C -1.234 174.958 176.519 -0.545 0.000 1.253 203 W CA -0.817 56.019 57.345 -0.848 0.000 1.180 203 W CB 1.042 30.239 29.460 -0.438 0.000 1.445 203 W HN 0.167 nan 8.180 nan 0.000 0.573 204 F N 3.068 122.689 119.950 -0.549 0.000 2.589 204 F HA 0.019 4.545 4.527 -0.002 0.000 0.352 204 F C 1.116 177.046 175.800 0.216 0.000 1.168 204 F CA 1.351 59.274 58.000 -0.129 0.000 1.353 204 F CB 0.062 38.956 39.000 -0.176 0.000 1.116 204 F HN 0.499 nan 8.300 nan 0.000 0.608 205 Q N -0.083 119.936 119.800 0.365 0.000 1.409 205 Q HA -0.338 4.001 4.340 -0.002 0.000 0.359 205 Q C 0.059 176.266 176.000 0.345 0.000 0.955 205 Q CA 1.677 57.667 55.803 0.312 0.000 0.718 205 Q CB -1.081 27.832 28.738 0.291 0.000 4.264 205 Q HN 0.791 nan 8.270 nan 0.000 0.586 206 H N -1.266 117.893 119.070 0.149 0.000 2.713 206 H HA -0.174 4.381 4.556 -0.001 0.000 0.311 206 H C 0.657 175.993 175.328 0.012 0.000 1.175 206 H CA 1.128 57.157 56.048 -0.032 0.000 1.143 206 H CB -1.038 28.678 29.762 -0.077 0.000 1.434 206 H HN 0.352 nan 8.280 nan 0.000 0.418 207 R N -0.282 120.300 120.500 0.135 0.000 2.246 207 R HA 0.367 4.706 4.340 -0.002 0.000 0.199 207 R C 1.740 178.086 176.300 0.076 0.000 0.984 207 R CA 0.990 57.150 56.100 0.101 0.000 1.015 207 R CB 0.622 30.972 30.300 0.084 0.000 0.930 207 R HN 0.392 nan 8.270 nan 0.000 0.475 208 A N 0.274 123.132 122.820 0.064 0.000 2.600 208 A HA 0.121 4.440 4.320 -0.002 0.000 0.252 208 A C -0.247 177.319 177.584 -0.030 0.000 1.200 208 A CA -0.390 51.609 52.037 -0.063 0.000 0.981 208 A CB 0.219 19.101 19.000 -0.197 0.000 1.207 208 A HN 0.340 nan 8.150 nan 0.000 0.577 209 H N -1.106 117.981 119.070 0.028 0.000 3.046 209 H HA 0.626 5.181 4.556 -0.001 0.000 0.361 209 H C -1.100 174.377 175.328 0.248 0.000 1.235 209 H CA -0.798 55.344 56.048 0.157 0.000 1.146 209 H CB 0.562 30.472 29.762 0.248 0.000 1.859 209 H HN 0.237 nan 8.280 nan 0.000 0.548 210 M N 1.295 121.008 119.600 0.189 0.000 2.478 210 M HA 0.403 4.882 4.480 -0.002 0.000 0.327 210 M C -0.931 175.596 176.300 0.379 0.000 1.187 210 M CA -0.817 54.593 55.300 0.183 0.000 1.022 210 M CB 2.514 35.217 32.600 0.171 0.000 1.629 210 M HN 0.709 nan 8.290 nan 0.000 0.461 211 H N 1.901 121.155 119.070 0.307 0.000 2.595 211 H HA 0.611 5.166 4.556 -0.002 0.000 0.313 211 H C -1.847 173.615 175.328 0.224 0.000 1.023 211 H CA -0.968 55.307 56.048 0.378 0.000 1.218 211 H CB 1.257 31.337 29.762 0.529 0.000 1.403 211 H HN 0.672 nan 8.280 nan 0.000 0.477 212 V N 6.117 126.229 119.914 0.330 0.000 2.481 212 V HA 0.316 4.435 4.120 -0.002 0.000 0.286 212 V C 0.267 176.348 176.094 -0.021 0.000 1.042 212 V CA -0.557 61.770 62.300 0.045 0.000 0.928 212 V CB 1.370 33.227 31.823 0.056 0.000 0.986 212 V HN 0.750 nan 8.190 nan 0.000 0.462 213 R N 4.009 124.360 120.500 -0.248 0.000 2.599 213 R HA 0.705 5.044 4.340 -0.002 0.000 0.295 213 R C -1.486 174.622 176.300 -0.321 0.000 0.963 213 R CA -0.644 55.278 56.100 -0.297 0.000 0.883 213 R CB 1.375 31.394 30.300 -0.468 0.000 1.171 213 R HN 0.709 nan 8.270 nan 0.000 0.450 214 L N 4.112 125.203 121.223 -0.221 0.000 2.352 214 L HA 0.576 4.915 4.340 -0.002 0.000 0.269 214 L C 0.468 177.314 176.870 -0.041 0.000 1.034 214 L CA -1.247 53.483 54.840 -0.183 0.000 0.806 214 L CB 1.595 43.559 42.059 -0.159 0.000 1.244 214 L HN 0.706 nan 8.230 nan 0.000 0.447 215 R N 0.072 120.540 120.500 -0.054 0.000 2.738 215 R HA 0.221 4.560 4.340 -0.002 0.000 0.268 215 R C -0.706 175.601 176.300 0.012 0.000 1.062 215 R CA -0.713 55.396 56.100 0.015 0.000 1.158 215 R CB 0.122 30.405 30.300 -0.028 0.000 1.046 215 R HN 0.431 nan 8.270 nan 0.000 0.493 216 c N 3.222 121.831 118.600 0.015 0.000 2.596 216 c HA 0.120 4.689 4.570 -0.002 0.000 0.414 216 c C -1.740 172.277 174.090 -0.122 0.000 1.396 216 c CA -0.599 55.679 56.329 -0.085 0.000 1.698 216 c CB -0.723 41.735 42.510 -0.088 0.000 2.572 216 c HN 0.644 nan 8.230 nan 0.000 0.604 217 P HA 0.039 nan 4.420 nan 0.000 0.266 217 P C 0.363 177.611 177.300 -0.087 0.000 1.193 217 P CA 0.483 63.460 63.100 -0.204 0.000 0.770 217 P CB 0.471 31.924 31.700 -0.412 0.000 0.836 218 A N 3.141 125.937 122.820 -0.040 0.000 2.019 218 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 218 A C 1.382 178.963 177.584 -0.006 0.000 1.164 218 A CA 1.926 53.953 52.037 -0.017 0.000 0.644 218 A CB -0.904 18.095 19.000 -0.002 0.000 0.805 218 A HN 0.659 nan 8.150 nan 0.000 0.449 219 D N -0.560 119.845 120.400 0.008 0.000 2.395 219 D HA 0.128 4.767 4.640 -0.002 0.000 0.226 219 D C -0.182 176.127 176.300 0.015 0.000 1.146 219 D CA -0.041 53.971 54.000 0.019 0.000 0.830 219 D CB -0.489 40.335 40.800 0.040 0.000 0.958 219 D HN 0.103 nan 8.370 nan 0.000 0.501 220 S N 0.256 115.950 115.700 -0.010 0.000 2.562 220 S HA 0.181 4.651 4.470 -0.002 0.000 0.281 220 S C 1.412 176.002 174.600 -0.015 0.000 1.333 220 S CA -0.428 57.760 58.200 -0.020 0.000 1.052 220 S CB 1.310 64.473 63.200 -0.060 0.000 0.884 220 S HN 0.259 nan 8.310 nan 0.000 0.506 221 L N 1.640 122.856 121.223 -0.011 0.000 2.286 221 L HA 0.153 4.492 4.340 -0.002 0.000 0.203 221 L C 1.198 178.055 176.870 -0.022 0.000 1.068 221 L CA 0.639 55.472 54.840 -0.011 0.000 0.811 221 L CB -0.014 42.043 42.059 -0.003 0.000 0.989 221 L HN 0.749 nan 8.230 nan 0.000 0.467 222 E N -1.428 118.752 120.200 -0.033 0.000 3.918 222 E HA 0.132 4.482 4.350 -0.002 0.000 0.183 222 E C -0.613 175.944 176.600 -0.073 0.000 1.021 222 E CA -0.349 56.024 56.400 -0.044 0.000 1.431 222 E CB -0.035 29.645 29.700 -0.032 0.000 1.140 222 E HN 0.080 nan 8.360 nan 0.000 0.435 223 c N 1.556 120.102 118.600 -0.091 0.000 2.388 223 c HA 0.315 4.884 4.570 -0.002 0.000 0.362 223 c C 0.085 174.089 174.090 -0.144 0.000 1.266 223 c CA -0.106 56.134 56.329 -0.148 0.000 2.028 223 c CB 0.116 42.528 42.510 -0.164 0.000 2.440 223 c HN 0.470 nan 8.230 nan 0.000 0.547 224 E N 4.177 124.259 120.200 -0.197 0.000 2.134 224 E HA 0.254 4.603 4.350 -0.002 0.000 0.278 224 E C -0.702 175.816 176.600 -0.136 0.000 0.959 224 E CA -0.389 55.926 56.400 -0.141 0.000 0.783 224 E CB 1.034 30.664 29.700 -0.117 0.000 1.095 224 E HN 0.654 nan 8.360 nan 0.000 0.399 225 D N 2.326 122.716 120.400 -0.017 0.000 2.348 225 D HA 0.107 4.746 4.640 -0.002 0.000 0.249 225 D C -0.029 176.358 176.300 0.145 0.000 1.110 225 D CA -0.100 53.964 54.000 0.106 0.000 0.967 225 D CB 1.126 41.963 40.800 0.061 0.000 1.139 225 D HN 0.318 nan 8.370 nan 0.000 0.466 226 Q N 0.744 120.664 119.800 0.199 0.000 2.221 226 Q HA 0.371 4.710 4.340 -0.002 0.000 0.242 226 Q C -1.824 174.205 176.000 0.048 0.000 0.940 226 Q CA -1.437 54.433 55.803 0.112 0.000 0.896 226 Q CB 0.883 29.667 28.738 0.076 0.000 1.226 226 Q HN 0.295 nan 8.270 nan 0.000 0.463 227 P HA 0.052 nan 4.420 nan 0.000 0.273 227 P C -0.528 176.766 177.300 -0.010 0.000 1.250 227 P CA -0.219 62.887 63.100 0.010 0.000 0.793 227 P CB 0.586 32.293 31.700 0.012 0.000 1.011 228 L N 1.049 122.262 121.223 -0.018 0.000 2.492 228 L HA 0.089 4.428 4.340 -0.002 0.000 0.280 228 L C -1.564 175.284 176.870 -0.037 0.000 1.240 228 L CA -1.250 53.570 54.840 -0.034 0.000 0.831 228 L CB -0.864 41.178 42.059 -0.029 0.000 1.100 228 L HN 0.371 nan 8.230 nan 0.000 0.505 229 P HA 0.172 nan 4.420 nan 0.000 0.274 229 P C -2.504 174.776 177.300 -0.033 0.000 1.260 229 P CA -0.994 62.075 63.100 -0.053 0.000 0.793 229 P CB -0.344 31.303 31.700 -0.089 0.000 1.048 230 P HA 0.021 nan 4.420 nan 0.000 0.268 230 P C -0.189 177.096 177.300 -0.026 0.000 1.208 230 P CA 0.060 63.151 63.100 -0.014 0.000 0.777 230 P CB 0.003 31.703 31.700 -0.001 0.000 0.875 231 S N 0.772 116.459 115.700 -0.022 0.000 2.573 231 S HA 0.475 4.944 4.470 -0.002 0.000 0.277 231 S C 0.664 175.243 174.600 -0.035 0.000 1.346 231 S CA 0.232 58.416 58.200 -0.027 0.000 1.034 231 S CB -0.395 62.792 63.200 -0.020 0.000 0.879 231 S HN 1.026 nan 8.310 nan 0.000 0.528 232 G N 1.708 110.482 108.800 -0.043 0.000 2.757 232 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.638 232 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.638 232 G C -0.220 174.632 174.900 -0.079 0.000 1.344 232 G CA -0.016 45.052 45.100 -0.054 0.000 0.855 232 G HN 0.642 nan 8.290 nan 0.000 0.537 233 D N 0.453 120.795 120.400 -0.097 0.000 2.178 233 D HA 0.212 4.851 4.640 -0.002 0.000 0.202 233 D C 2.190 178.411 176.300 -0.132 0.000 0.974 233 D CA 2.656 56.569 54.000 -0.146 0.000 0.841 233 D CB -0.443 40.262 40.800 -0.158 0.000 0.953 233 D HN 2.056 nan 8.370 nan 0.000 0.478 234 G N -0.166 108.583 108.800 -0.085 0.000 2.182 234 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.248 234 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.248 234 G C 0.854 175.724 174.900 -0.051 0.000 1.042 234 G CA 0.275 45.338 45.100 -0.061 0.000 0.775 234 G HN 0.414 nan 8.290 nan 0.000 0.501 235 c N 0.140 118.710 118.600 -0.049 0.000 2.855 235 c HA 0.601 5.170 4.570 -0.002 0.000 0.279 235 c C 2.131 176.224 174.090 0.005 0.000 1.270 235 c CA 0.318 56.629 56.329 -0.029 0.000 1.702 235 c CB -0.777 41.701 42.510 -0.053 0.000 1.949 235 c HN 0.892 nan 8.230 nan 0.000 0.618 236 G N 0.272 109.077 108.800 0.008 0.000 3.392 236 G HA2 0.461 4.420 3.960 -0.002 0.000 0.188 236 G HA3 0.461 4.420 3.960 -0.002 0.000 0.188 236 G C 1.444 176.368 174.900 0.040 0.000 1.485 236 G CA 0.639 45.751 45.100 0.019 0.000 0.943 236 G HN 0.252 nan 8.290 nan 0.000 0.627 237 A N -0.450 122.387 122.820 0.028 0.000 1.917 237 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 237 A C 2.096 179.705 177.584 0.042 0.000 1.182 237 A CA 2.380 54.435 52.037 0.030 0.000 0.633 237 A CB -0.675 18.332 19.000 0.013 0.000 0.819 237 A HN 0.645 nan 8.150 nan 0.000 0.448 238 E N -0.683 119.545 120.200 0.047 0.000 2.051 238 E HA -0.206 4.143 4.350 -0.002 0.000 0.192 238 E C 1.953 178.646 176.600 0.155 0.000 0.991 238 E CA 1.400 57.848 56.400 0.079 0.000 0.799 238 E CB -0.204 29.546 29.700 0.083 0.000 0.748 238 E HN 0.471 nan 8.360 nan 0.000 0.449 239 L N 1.497 122.795 121.223 0.123 0.000 2.042 239 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 239 L C 2.468 179.437 176.870 0.164 0.000 1.076 239 L CA 2.011 56.929 54.840 0.130 0.000 0.749 239 L CB -0.643 41.475 42.059 0.099 0.000 0.893 239 L HN 0.198 nan 8.230 nan 0.000 0.432 240 Q N -0.750 119.159 119.800 0.182 0.000 2.135 240 Q HA -0.227 4.112 4.340 -0.002 0.000 0.204 240 Q C 2.235 178.313 176.000 0.130 0.000 0.981 240 Q CA 2.087 58.026 55.803 0.228 0.000 0.856 240 Q CB -0.174 28.642 28.738 0.130 0.000 0.902 240 Q HN 0.780 nan 8.270 nan 0.000 0.425 241 S N -1.214 114.500 115.700 0.022 0.000 2.442 241 S HA -0.156 4.313 4.470 -0.002 0.000 0.236 241 S C 1.164 175.605 174.600 -0.265 0.000 1.007 241 S CA 0.801 58.929 58.200 -0.120 0.000 0.965 241 S CB -0.600 62.484 63.200 -0.192 0.000 0.773 241 S HN 0.569 nan 8.310 nan 0.000 0.504 242 W N 0.511 121.608 121.300 -0.338 0.000 2.905 242 W HA 0.364 5.023 4.660 -0.002 0.000 0.251 242 W C 0.321 176.491 176.519 -0.581 0.000 1.305 242 W CA -0.505 56.516 57.345 -0.541 0.000 1.465 242 W CB -0.188 28.834 29.460 -0.732 0.000 1.122 242 W HN 0.247 nan 8.180 nan 0.000 0.659 243 F N 0.626 120.640 119.950 0.107 0.000 2.819 243 F HA 0.228 4.754 4.527 -0.002 0.000 0.294 243 F C 0.652 176.466 175.800 0.022 0.000 1.166 243 F CA -0.044 57.993 58.000 0.062 0.000 1.374 243 F CB -0.590 38.441 39.000 0.051 0.000 0.956 243 F HN -0.325 nan 8.300 nan 0.000 0.509 260 P HA 0.331 nan 4.420 nan 0.000 0.276 260 P C -0.695 176.624 177.300 0.031 0.000 1.261 260 P CA -0.580 62.536 63.100 0.027 0.000 0.800 260 P CB 0.580 32.292 31.700 0.021 0.000 1.066 261 L N 2.192 123.443 121.223 0.047 0.000 2.525 261 L HA 0.177 4.516 4.340 -0.002 0.000 0.278 261 L C -2.172 174.725 176.870 0.045 0.000 1.218 261 L CA -1.256 53.623 54.840 0.065 0.000 0.878 261 L CB -0.929 41.198 42.059 0.113 0.000 1.127 261 L HN 0.287 nan 8.230 nan 0.000 0.492 262 P HA 0.057 nan 4.420 nan 0.000 0.264 262 P C -2.139 175.179 177.300 0.030 0.000 1.183 262 P CA -0.753 62.357 63.100 0.017 0.000 0.763 262 P CB 0.127 31.826 31.700 -0.002 0.000 0.807 263 P HA -0.201 nan 4.420 nan 0.000 0.217 263 P C 1.258 178.569 177.300 0.018 0.000 1.151 263 P CA 1.738 64.846 63.100 0.013 0.000 0.849 263 P CB -0.133 31.569 31.700 0.004 0.000 0.787 264 S N -1.636 114.076 115.700 0.019 0.000 2.399 264 S HA -0.147 4.322 4.470 -0.002 0.000 0.231 264 S C 1.958 176.594 174.600 0.060 0.000 1.022 264 S CA 1.204 59.419 58.200 0.026 0.000 0.983 264 S CB -1.207 62.003 63.200 0.017 0.000 0.803 264 S HN 0.275 nan 8.310 nan 0.000 0.480 265 c N 0.918 119.576 118.600 0.098 0.000 2.475 265 c HA 0.031 4.600 4.570 -0.002 0.000 0.279 265 c C 2.816 177.021 174.090 0.193 0.000 1.322 265 c CA 0.452 56.920 56.329 0.232 0.000 1.734 265 c CB -1.065 41.595 42.510 0.250 0.000 2.005 265 c HN 0.524 nan 8.230 nan 0.000 0.495 266 Q N 1.871 121.724 119.800 0.088 0.000 2.124 266 Q HA -0.055 4.284 4.340 -0.002 0.000 0.202 266 Q C 2.176 178.140 176.000 -0.060 0.000 0.977 266 Q CA 2.237 58.041 55.803 0.000 0.000 0.850 266 Q CB -0.504 28.233 28.738 -0.002 0.000 0.901 266 Q HN 0.592 nan 8.270 nan 0.000 0.429 267 A N 0.154 122.955 122.820 -0.033 0.000 1.933 267 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 267 A C 2.109 179.643 177.584 -0.083 0.000 1.175 267 A CA 1.381 53.384 52.037 -0.057 0.000 0.628 267 A CB -0.733 18.250 19.000 -0.028 0.000 0.814 267 A HN 0.460 nan 8.150 nan 0.000 0.444 268 L N -0.723 120.474 121.223 -0.043 0.000 2.017 268 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 268 L C 2.599 179.344 176.870 -0.209 0.000 1.073 268 L CA 1.178 55.981 54.840 -0.061 0.000 0.745 268 L CB -0.611 41.495 42.059 0.078 0.000 0.894 268 L HN 0.399 nan 8.230 nan 0.000 0.432 269 L N -0.481 120.546 121.223 -0.326 0.000 2.046 269 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 269 L C 2.307 178.918 176.870 -0.432 0.000 1.077 269 L CA 1.180 55.743 54.840 -0.461 0.000 0.747 269 L CB -0.701 41.053 42.059 -0.508 0.000 0.896 269 L HN 0.305 nan 8.230 nan 0.000 0.432 270 D N -0.006 120.169 120.400 -0.374 0.000 2.117 270 D HA -0.236 4.403 4.640 -0.002 0.000 0.197 270 D C 1.970 177.869 176.300 -0.669 0.000 0.987 270 D CA 1.188 54.901 54.000 -0.479 0.000 0.829 270 D CB -0.105 40.541 40.800 -0.257 0.000 0.961 270 D HN 0.361 nan 8.370 nan 0.000 0.460 271 E N -0.327 119.661 120.200 -0.354 0.000 2.472 271 E HA -0.130 4.219 4.350 -0.002 0.000 0.200 271 E C -0.227 176.304 176.600 -0.116 0.000 1.046 271 E CA 0.195 56.481 56.400 -0.189 0.000 0.871 271 E CB 0.136 29.780 29.700 -0.093 0.000 0.806 271 E HN 0.301 nan 8.360 nan 0.000 0.533 272 H N 0.000 119.005 119.070 -0.108 0.000 2.539 272 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 272 H CA 0.000 55.977 56.048 -0.119 0.000 1.023 272 H CB 0.000 29.709 29.762 -0.088 0.000 1.292 272 H HN 0.000 nan 8.280 nan 0.000 0.496