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 2ja7_1_P DATA FIRST_RESID 4 DATA SEQUENCE STSTFQTRRR RLKKVEEEEN AATLQLGQEF QLKQINHQGE EEELIALNLS DATA SEQUENCE EARLVIKEAL VERRRAFKRS QKKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTREKEL ESIDVLLEQT TGGNNKDLKN TMQYLTNFSR DATA SEQUENCE FRDQETVGAV IQLLKSTGLH PFEVAQLGSL ACDTADEAKT LIPSLNNKIS DATA SEQUENCE DDELERILKE LSNLETLY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.006 0.000 1.055 4 S CA 0.000 58.202 58.200 0.002 0.000 1.107 4 S CB 0.000 63.200 63.200 0.000 0.000 0.593 5 T N 2.036 116.592 114.554 0.004 0.000 3.856 5 T HA 0.355 4.705 4.350 -0.000 0.000 0.163 5 T C -0.423 174.281 174.700 0.006 0.000 0.503 5 T CA 0.382 62.488 62.100 0.009 0.000 0.915 5 T CB -0.834 68.046 68.868 0.020 0.000 1.363 5 T HN 1.524 nan 8.240 nan 0.000 0.523 6 S N 1.820 117.515 115.700 -0.008 0.000 2.537 6 S HA 0.286 4.756 4.470 -0.000 0.000 0.280 6 S C 0.493 175.090 174.600 -0.004 0.000 1.335 6 S CA 0.264 58.452 58.200 -0.021 0.000 1.025 6 S CB 0.902 64.073 63.200 -0.047 0.000 0.836 6 S HN 0.828 nan 8.310 nan 0.000 0.523 7 T N 1.242 115.790 114.554 -0.010 0.000 2.864 7 T HA 0.362 4.712 4.350 -0.000 0.000 0.299 7 T C -0.121 174.617 174.700 0.063 0.000 1.011 7 T CA -0.747 61.373 62.100 0.033 0.000 0.975 7 T CB -0.525 68.339 68.868 -0.006 0.000 0.962 7 T HN 0.524 nan 8.240 nan 0.000 0.448 8 F N 3.945 123.889 119.950 -0.010 0.000 2.190 8 F HA -0.079 4.448 4.527 0.000 0.000 0.136 8 F C 0.842 176.633 175.800 -0.015 0.000 1.176 8 F CA 1.301 59.300 58.000 -0.003 0.000 0.681 8 F CB -0.251 38.759 39.000 0.016 0.000 0.491 8 F HN 0.630 nan 8.300 nan 0.000 0.755 9 Q N 0.402 120.224 119.800 0.038 0.000 2.686 9 Q HA 0.074 4.414 4.340 -0.000 0.000 0.222 9 Q C -0.387 175.598 176.000 -0.024 0.000 0.777 9 Q CA -0.213 55.606 55.803 0.028 0.000 1.018 9 Q CB 0.636 29.402 28.738 0.046 0.000 1.563 9 Q HN 0.032 nan 8.270 nan 0.000 0.479 10 T N 4.058 118.587 114.554 -0.041 0.000 3.162 10 T HA 0.229 4.579 4.350 -0.000 0.000 0.264 10 T C -0.246 174.437 174.700 -0.029 0.000 0.959 10 T CA -0.177 61.897 62.100 -0.045 0.000 1.118 10 T CB -0.220 68.616 68.868 -0.053 0.000 0.979 10 T HN 0.286 nan 8.240 nan 0.000 0.679 11 R N 3.885 124.368 120.500 -0.029 0.000 2.288 11 R HA 0.115 4.455 4.340 -0.000 0.000 0.330 11 R C 0.676 176.962 176.300 -0.023 0.000 1.069 11 R CA -0.307 55.778 56.100 -0.024 0.000 0.941 11 R CB 0.072 30.355 30.300 -0.029 0.000 0.998 11 R HN 0.614 nan 8.270 nan 0.000 0.452 12 R N 4.082 124.571 120.500 -0.019 0.000 2.540 12 R HA -0.059 4.281 4.340 -0.000 0.000 0.317 12 R C -0.420 175.870 176.300 -0.017 0.000 1.233 12 R CA -0.226 55.863 56.100 -0.018 0.000 1.003 12 R CB 0.051 30.342 30.300 -0.015 0.000 1.034 12 R HN 0.304 nan 8.270 nan 0.000 0.483 13 R N 3.294 123.783 120.500 -0.018 0.000 2.272 13 R HA 0.116 4.456 4.340 -0.000 0.000 0.334 13 R C -0.479 175.813 176.300 -0.014 0.000 1.117 13 R CA -0.175 55.916 56.100 -0.016 0.000 0.966 13 R CB 0.165 30.454 30.300 -0.018 0.000 1.049 13 R HN 0.346 nan 8.270 nan 0.000 0.477 14 R N 3.452 123.944 120.500 -0.012 0.000 3.657 14 R HA 0.136 4.476 4.340 -0.000 0.000 0.220 14 R C 0.146 176.441 176.300 -0.010 0.000 1.548 14 R CA -0.322 55.772 56.100 -0.011 0.000 1.465 14 R CB -0.035 30.260 30.300 -0.010 0.000 1.330 14 R HN 0.669 nan 8.270 nan 0.000 0.707 15 L N 0.989 122.207 121.223 -0.010 0.000 3.470 15 L HA -0.399 3.941 4.340 -0.000 0.000 0.128 15 L C 0.073 176.938 176.870 -0.009 0.000 4.405 15 L CA 2.354 57.189 54.840 -0.009 0.000 0.603 15 L CB -0.674 41.381 42.059 -0.008 0.000 3.528 15 L HN 0.556 nan 8.230 nan 0.000 0.821 16 K N 1.402 121.797 120.400 -0.008 0.000 2.243 16 K HA 0.109 4.429 4.320 -0.000 0.000 0.232 16 K C -0.148 176.447 176.600 -0.009 0.000 1.237 16 K CA -0.063 56.219 56.287 -0.008 0.000 1.161 16 K CB -0.072 32.424 32.500 -0.007 0.000 1.505 16 K HN 0.305 nan 8.250 nan 0.000 0.271 17 K N 1.738 122.132 120.400 -0.009 0.000 2.083 17 K HA 0.091 4.411 4.320 -0.000 0.000 0.246 17 K C -1.062 175.533 176.600 -0.009 0.000 1.160 17 K CA -0.144 56.137 56.287 -0.010 0.000 1.060 17 K CB 0.421 32.914 32.500 -0.011 0.000 1.417 17 K HN 0.401 nan 8.250 nan 0.000 0.329 18 V N 4.250 124.159 119.914 -0.009 0.000 2.614 18 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 18 V C -0.962 175.127 176.094 -0.008 0.000 1.031 18 V CA -0.108 62.188 62.300 -0.008 0.000 0.899 18 V CB 1.169 32.988 31.823 -0.007 0.000 1.037 18 V HN 0.838 nan 8.190 nan 0.000 0.456 19 E N 3.843 124.038 120.200 -0.009 0.000 1.769 19 E HA -0.029 4.321 4.350 -0.000 0.000 0.172 19 E C -0.472 176.122 176.600 -0.010 0.000 0.799 19 E CA -0.347 56.047 56.400 -0.009 0.000 1.207 19 E CB -0.588 29.106 29.700 -0.010 0.000 3.012 19 E HN 0.569 nan 8.360 nan 0.000 0.607 20 E N 4.100 124.294 120.200 -0.009 0.000 2.244 20 E HA -0.054 4.296 4.350 -0.000 0.000 0.243 20 E C 0.850 177.445 176.600 -0.008 0.000 1.250 20 E CA 0.651 57.046 56.400 -0.009 0.000 0.988 20 E CB -0.213 29.482 29.700 -0.007 0.000 1.095 20 E HN 0.440 nan 8.360 nan 0.000 0.454 21 E N 2.549 122.743 120.200 -0.009 0.000 2.494 21 E HA -0.124 4.226 4.350 -0.000 0.000 0.262 21 E C 0.519 177.114 176.600 -0.009 0.000 1.294 21 E CA -0.036 56.358 56.400 -0.010 0.000 1.062 21 E CB 0.485 30.178 29.700 -0.012 0.000 0.982 21 E HN 0.300 nan 8.360 nan 0.000 0.495 22 E N 0.774 120.968 120.200 -0.010 0.000 2.342 22 E HA 0.208 4.558 4.350 -0.000 0.000 0.257 22 E C -0.448 176.142 176.600 -0.016 0.000 1.150 22 E CA -0.630 55.764 56.400 -0.011 0.000 0.926 22 E CB 0.225 29.919 29.700 -0.010 0.000 1.074 22 E HN 0.416 nan 8.360 nan 0.000 0.449 23 N N -0.183 118.505 118.700 -0.019 0.000 2.518 23 N HA 0.504 5.244 4.740 -0.000 0.000 0.254 23 N C -1.149 174.336 175.510 -0.042 0.000 0.979 23 N CA -0.366 52.663 53.050 -0.034 0.000 0.930 23 N CB 1.631 40.100 38.487 -0.029 0.000 1.152 23 N HN 0.606 nan 8.380 nan 0.000 0.505 24 A N 0.704 123.493 122.820 -0.051 0.000 2.566 24 A HA 0.753 5.072 4.320 -0.000 0.000 0.292 24 A C -0.212 177.346 177.584 -0.044 0.000 1.112 24 A CA -0.717 51.300 52.037 -0.034 0.000 0.707 24 A CB 1.070 20.062 19.000 -0.014 0.000 1.302 24 A HN 0.491 nan 8.150 nan 0.000 0.409 25 A N 0.676 123.500 122.820 0.006 0.000 2.711 25 A HA 0.434 4.754 4.320 -0.000 0.000 0.242 25 A C 0.571 178.183 177.584 0.047 0.000 1.607 25 A CA 0.853 52.928 52.037 0.063 0.000 1.370 25 A CB -1.296 17.794 19.000 0.150 0.000 0.934 25 A HN 0.741 nan 8.150 nan 0.000 0.628 26 T N 0.138 114.691 114.554 -0.002 0.000 3.215 26 T HA 0.286 4.636 4.350 -0.000 0.000 0.271 26 T C 0.645 175.322 174.700 -0.038 0.000 1.012 26 T CA -0.322 61.774 62.100 -0.008 0.000 0.899 26 T CB -0.579 68.280 68.868 -0.015 0.000 1.089 26 T HN 0.541 nan 8.240 nan 0.000 0.552 27 L N 0.790 121.983 121.223 -0.050 0.000 3.839 27 L HA -0.225 4.115 4.340 -0.000 0.000 0.416 27 L C 0.229 177.003 176.870 -0.160 0.000 1.195 27 L CA 0.716 55.475 54.840 -0.135 0.000 0.946 27 L CB -1.489 40.465 42.059 -0.175 0.000 1.891 27 L HN 0.487 nan 8.230 nan 0.000 0.963 28 Q N 0.964 120.697 119.800 -0.112 0.000 2.706 28 Q HA 0.466 4.806 4.340 -0.000 0.000 0.250 28 Q C -0.120 175.837 176.000 -0.072 0.000 1.120 28 Q CA -0.292 55.463 55.803 -0.080 0.000 0.972 28 Q CB 0.931 29.638 28.738 -0.052 0.000 1.173 28 Q HN 0.424 nan 8.270 nan 0.000 0.522 29 L N 0.161 121.346 121.223 -0.063 0.000 2.439 29 L HA 0.434 4.774 4.340 -0.000 0.000 0.261 29 L C 1.208 178.124 176.870 0.076 0.000 1.153 29 L CA -0.586 54.254 54.840 -0.001 0.000 0.808 29 L CB 0.369 42.450 42.059 0.037 0.000 1.126 29 L HN 0.483 nan 8.230 nan 0.000 0.460 30 G N 0.578 109.460 108.800 0.136 0.000 2.818 30 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.235 30 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.235 30 G C 0.611 175.507 174.900 -0.006 0.000 1.244 30 G CA -0.169 44.974 45.100 0.072 0.000 0.853 30 G HN 0.870 nan 8.290 nan 0.000 0.596 31 Q N -0.320 119.443 119.800 -0.061 0.000 2.248 31 Q HA -0.157 4.183 4.340 -0.000 0.000 0.208 31 Q C 2.004 177.889 176.000 -0.192 0.000 0.984 31 Q CA 1.552 57.300 55.803 -0.091 0.000 0.875 31 Q CB 0.009 28.701 28.738 -0.077 0.000 0.910 31 Q HN 0.677 nan 8.270 nan 0.000 0.433 32 E N -0.394 119.578 120.200 -0.380 0.000 2.516 32 E HA -0.054 4.296 4.350 -0.000 0.000 0.199 32 E C -0.591 175.299 176.600 -1.184 0.000 1.069 32 E CA 0.497 56.446 56.400 -0.751 0.000 0.876 32 E CB 0.171 29.299 29.700 -0.954 0.000 0.843 32 E HN 0.268 nan 8.360 nan 0.000 0.530 33 F N -0.097 119.856 119.950 0.006 0.000 2.541 33 F HA 0.263 4.790 4.527 -0.000 0.000 0.368 33 F C 0.108 175.921 175.800 0.021 0.000 1.530 33 F CA -0.832 57.177 58.000 0.016 0.000 1.102 33 F CB 0.361 39.360 39.000 -0.001 0.000 1.382 33 F HN -0.246 nan 8.300 nan 0.000 0.541 34 Q N 0.403 120.257 119.800 0.090 0.000 2.318 34 Q HA 0.239 4.579 4.340 -0.000 0.000 0.222 34 Q C 1.066 177.139 176.000 0.122 0.000 1.003 34 Q CA -0.687 55.159 55.803 0.072 0.000 0.936 34 Q CB 1.605 30.358 28.738 0.026 0.000 1.204 34 Q HN 0.397 nan 8.270 nan 0.000 0.524 35 L N 0.907 122.200 121.223 0.117 0.000 2.275 35 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 35 L C 0.010 176.941 176.870 0.101 0.000 1.119 35 L CA 1.710 56.649 54.840 0.165 0.000 0.790 35 L CB 0.084 42.248 42.059 0.174 0.000 0.919 35 L HN 0.409 nan 8.230 nan 0.000 0.443 36 K N 1.257 121.697 120.400 0.066 0.000 2.360 36 K HA 0.227 4.547 4.320 -0.000 0.000 0.235 36 K C -0.331 176.289 176.600 0.033 0.000 1.077 36 K CA -0.203 56.109 56.287 0.042 0.000 1.035 36 K CB 0.472 32.990 32.500 0.029 0.000 1.623 36 K HN 0.371 nan 8.250 nan 0.000 0.462 37 Q N 1.533 121.354 119.800 0.034 0.000 2.286 37 Q HA 0.586 4.926 4.340 -0.000 0.000 0.250 37 Q C -0.523 175.480 176.000 0.006 0.000 1.021 37 Q CA -0.933 54.885 55.803 0.024 0.000 0.930 37 Q CB 1.212 29.970 28.738 0.033 0.000 1.266 37 Q HN 0.285 nan 8.270 nan 0.000 0.491 38 I N 1.397 121.968 120.570 0.001 0.000 2.433 38 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 38 I C -0.631 175.340 176.117 -0.242 0.000 1.001 38 I CA -1.001 60.264 61.300 -0.059 0.000 1.119 38 I CB 1.808 39.833 38.000 0.043 0.000 1.289 38 I HN 0.705 nan 8.210 nan 0.000 0.438 39 N N 3.877 122.390 118.700 -0.313 0.000 2.483 39 N HA 0.056 4.796 4.740 -0.000 0.000 0.269 39 N C 1.466 176.463 175.510 -0.856 0.000 1.209 39 N CA -0.184 52.621 53.050 -0.408 0.000 0.969 39 N CB 0.673 39.021 38.487 -0.231 0.000 1.173 39 N HN 0.624 nan 8.380 nan 0.000 0.475 40 H N 1.676 120.227 119.070 -0.866 0.000 2.352 40 H HA -0.146 4.410 4.556 0.000 0.000 0.299 40 H C 0.680 175.830 175.328 -0.298 0.000 1.097 40 H CA 1.767 57.286 56.048 -0.882 0.000 1.311 40 H CB -0.202 29.440 29.762 -0.201 0.000 1.377 40 H HN 0.706 nan 8.280 nan 0.000 0.504 41 Q N 0.534 119.668 119.800 -1.110 0.000 2.368 41 Q HA -0.016 4.324 4.340 -0.000 0.000 0.210 41 Q C 1.409 177.255 176.000 -0.257 0.000 0.982 41 Q CA 1.127 56.541 55.803 -0.649 0.000 0.884 41 Q CB 0.078 28.489 28.738 -0.544 0.000 0.933 41 Q HN 0.880 nan 8.270 nan 0.000 0.460 42 G N 0.017 108.670 108.800 -0.245 0.000 2.184 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.206 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.206 42 G C -0.124 174.728 174.900 -0.080 0.000 0.995 42 G CA -0.030 45.033 45.100 -0.060 0.000 0.651 42 G HN 0.346 nan 8.290 nan 0.000 0.511 43 E N 0.509 120.625 120.200 -0.140 0.000 2.405 43 E HA 0.519 4.869 4.350 -0.000 0.000 0.253 43 E C 0.263 176.813 176.600 -0.085 0.000 1.257 43 E CA -0.311 56.031 56.400 -0.096 0.000 0.960 43 E CB 0.704 30.343 29.700 -0.102 0.000 1.077 43 E HN 0.540 nan 8.360 nan 0.000 0.512 44 E N 0.443 120.612 120.200 -0.053 0.000 2.239 44 E HA 0.394 4.744 4.350 -0.000 0.000 0.261 44 E C -0.574 176.005 176.600 -0.036 0.000 1.016 44 E CA -0.463 55.917 56.400 -0.035 0.000 0.882 44 E CB 1.491 31.182 29.700 -0.014 0.000 1.190 44 E HN 0.318 nan 8.360 nan 0.000 0.415 45 E N 0.499 120.688 120.200 -0.019 0.000 2.431 45 E HA 0.067 4.417 4.350 -0.000 0.000 0.287 45 E C -1.491 175.115 176.600 0.010 0.000 1.032 45 E CA -0.313 56.080 56.400 -0.012 0.000 0.839 45 E CB 1.539 31.223 29.700 -0.027 0.000 1.218 45 E HN 0.390 nan 8.360 nan 0.000 0.424 46 E N 2.507 122.717 120.200 0.016 0.000 2.398 46 E HA 0.056 4.406 4.350 -0.000 0.000 0.263 46 E C 0.295 176.920 176.600 0.042 0.000 1.046 46 E CA -0.367 56.053 56.400 0.033 0.000 0.908 46 E CB 0.687 30.400 29.700 0.022 0.000 0.963 46 E HN 0.302 nan 8.360 nan 0.000 0.431 47 L N 2.866 124.134 121.223 0.074 0.000 2.477 47 L HA -0.066 4.274 4.340 -0.000 0.000 0.289 47 L C -0.137 176.766 176.870 0.056 0.000 1.279 47 L CA 0.905 55.804 54.840 0.099 0.000 0.825 47 L CB 0.249 42.403 42.059 0.159 0.000 1.085 47 L HN 0.514 nan 8.230 nan 0.000 0.548 48 I N 2.861 123.471 120.570 0.067 0.000 2.437 48 I HA 0.266 4.436 4.170 -0.000 0.000 0.279 48 I C 0.184 176.317 176.117 0.027 0.000 1.028 48 I CA -0.556 60.764 61.300 0.033 0.000 1.142 48 I CB 0.754 38.776 38.000 0.036 0.000 1.266 48 I HN 0.586 nan 8.210 nan 0.000 0.461 49 A N 8.058 130.877 122.820 -0.002 0.000 2.260 49 A HA 0.730 5.050 4.320 -0.000 0.000 0.308 49 A C -0.458 177.117 177.584 -0.015 0.000 1.254 49 A CA -0.408 51.628 52.037 -0.002 0.000 0.874 49 A CB 0.613 19.590 19.000 -0.038 0.000 1.153 49 A HN 0.670 nan 8.150 nan 0.000 0.527 50 L N 3.274 124.496 121.223 -0.001 0.000 2.313 50 L HA 0.314 4.654 4.340 -0.000 0.000 0.283 50 L C -0.413 176.455 176.870 -0.002 0.000 1.013 50 L CA -0.873 53.964 54.840 -0.004 0.000 0.816 50 L CB 1.677 43.742 42.059 0.010 0.000 1.236 50 L HN 0.952 nan 8.230 nan 0.000 0.419 51 N N 3.588 122.283 118.700 -0.009 0.000 2.498 51 N HA 0.454 5.194 4.740 -0.000 0.000 0.287 51 N C -0.129 175.412 175.510 0.053 0.000 1.097 51 N CA -0.734 52.321 53.050 0.008 0.000 0.973 51 N CB 0.924 39.411 38.487 0.002 0.000 1.153 51 N HN 0.386 nan 8.380 nan 0.000 0.472 52 L N 0.539 121.810 121.223 0.079 0.000 2.424 52 L HA -0.222 4.118 4.340 -0.000 0.000 0.283 52 L C 1.361 178.308 176.870 0.129 0.000 1.303 52 L CA 1.151 56.054 54.840 0.106 0.000 0.819 52 L CB -0.169 41.946 42.059 0.094 0.000 1.066 52 L HN 1.107 nan 8.230 nan 0.000 0.593 53 S N -2.387 113.392 115.700 0.133 0.000 2.516 53 S HA -0.411 4.059 4.470 -0.000 0.000 0.247 53 S C 1.230 175.916 174.600 0.143 0.000 1.306 53 S CA 1.783 60.087 58.200 0.174 0.000 1.629 53 S CB -1.319 62.058 63.200 0.294 0.000 2.146 53 S HN 0.928 nan 8.310 nan 0.000 0.681 54 E N 1.378 121.633 120.200 0.091 0.000 2.307 54 E HA 0.391 4.741 4.350 -0.000 0.000 0.195 54 E C 2.073 178.690 176.600 0.028 0.000 0.975 54 E CA 0.555 56.969 56.400 0.023 0.000 0.878 54 E CB -0.286 29.399 29.700 -0.026 0.000 0.845 54 E HN 0.781 nan 8.360 nan 0.000 0.488 55 A N 1.610 124.458 122.820 0.047 0.000 1.878 55 A HA -0.051 4.269 4.320 -0.000 0.000 0.213 55 A C 2.188 179.801 177.584 0.049 0.000 1.192 55 A CA 1.000 53.063 52.037 0.043 0.000 0.619 55 A CB -0.477 18.555 19.000 0.055 0.000 0.837 55 A HN 0.184 nan 8.150 nan 0.000 0.446 56 R N -0.180 120.361 120.500 0.068 0.000 2.153 56 R HA -0.193 4.147 4.340 -0.000 0.000 0.252 56 R C 1.814 178.142 176.300 0.048 0.000 1.158 56 R CA 1.959 58.099 56.100 0.066 0.000 0.975 56 R CB -0.441 29.909 30.300 0.084 0.000 0.871 56 R HN 0.555 nan 8.270 nan 0.000 0.450 57 L N -0.367 120.883 121.223 0.044 0.000 2.131 57 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 57 L C 2.398 179.278 176.870 0.017 0.000 1.087 57 L CA 0.645 55.503 54.840 0.029 0.000 0.767 57 L CB -0.260 41.814 42.059 0.026 0.000 0.917 57 L HN 0.082 nan 8.230 nan 0.000 0.441 58 V N 0.209 120.132 119.914 0.015 0.000 2.307 58 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 58 V C 2.351 178.449 176.094 0.007 0.000 1.045 58 V CA 1.603 63.908 62.300 0.008 0.000 1.024 58 V CB -0.277 31.551 31.823 0.008 0.000 0.651 58 V HN 0.259 nan 8.190 nan 0.000 0.449 59 I N 0.191 120.769 120.570 0.012 0.000 2.058 59 I HA -0.338 3.832 4.170 -0.000 0.000 0.235 59 I C 2.668 178.785 176.117 -0.000 0.000 1.053 59 I CA 2.358 63.662 61.300 0.007 0.000 1.313 59 I CB -0.553 37.456 38.000 0.016 0.000 1.039 59 I HN 0.305 nan 8.210 nan 0.000 0.396 60 K N 1.127 121.531 120.400 0.007 0.000 2.077 60 K HA -0.322 3.998 4.320 -0.000 0.000 0.213 60 K C 2.067 178.663 176.600 -0.005 0.000 1.051 60 K CA 2.296 58.583 56.287 0.001 0.000 0.929 60 K CB -0.324 32.182 32.500 0.010 0.000 0.715 60 K HN 0.311 nan 8.250 nan 0.000 0.451 61 E N -0.623 119.576 120.200 -0.002 0.000 2.171 61 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 61 E C 1.691 178.285 176.600 -0.011 0.000 0.997 61 E CA 1.269 57.666 56.400 -0.004 0.000 0.810 61 E CB -0.060 29.639 29.700 -0.001 0.000 0.738 61 E HN 0.537 nan 8.360 nan 0.000 0.467 62 A N 0.533 123.344 122.820 -0.015 0.000 1.887 62 A HA -0.006 4.314 4.320 -0.000 0.000 0.212 62 A C 2.053 179.610 177.584 -0.044 0.000 1.198 62 A CA 0.068 52.090 52.037 -0.024 0.000 0.628 62 A CB -0.348 18.639 19.000 -0.022 0.000 0.847 62 A HN 0.224 nan 8.150 nan 0.000 0.449 63 L N 0.330 121.524 121.223 -0.048 0.000 2.189 63 L HA -0.167 4.173 4.340 -0.000 0.000 0.214 63 L C 2.416 179.242 176.870 -0.074 0.000 1.097 63 L CA 1.478 56.275 54.840 -0.073 0.000 0.764 63 L CB -0.748 41.280 42.059 -0.053 0.000 0.900 63 L HN 0.271 nan 8.230 nan 0.000 0.436 64 V N -0.502 119.386 119.914 -0.044 0.000 2.249 64 V HA -0.204 3.916 4.120 -0.000 0.000 0.239 64 V C 2.091 178.168 176.094 -0.027 0.000 1.038 64 V CA 1.170 63.452 62.300 -0.031 0.000 1.005 64 V CB -0.395 31.419 31.823 -0.015 0.000 0.646 64 V HN 0.339 nan 8.190 nan 0.000 0.455 65 E N -0.482 119.707 120.200 -0.018 0.000 2.501 65 E HA -0.226 4.124 4.350 -0.000 0.000 0.203 65 E C 2.162 178.758 176.600 -0.006 0.000 1.072 65 E CA 0.487 56.884 56.400 -0.005 0.000 0.885 65 E CB -0.045 29.655 29.700 -0.001 0.000 0.813 65 E HN 0.352 nan 8.360 nan 0.000 0.556 66 R N 0.453 120.925 120.500 -0.048 0.000 2.074 66 R HA 0.023 4.363 4.340 -0.000 0.000 0.218 66 R C 2.328 178.584 176.300 -0.073 0.000 1.137 66 R CA 0.380 56.423 56.100 -0.095 0.000 0.998 66 R CB -0.010 30.152 30.300 -0.230 0.000 0.895 66 R HN -0.037 nan 8.270 nan 0.000 0.442 67 R N 0.770 121.212 120.500 -0.097 0.000 2.154 67 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 67 R C 1.959 178.323 176.300 0.107 0.000 1.155 67 R CA 1.663 57.761 56.100 -0.002 0.000 0.979 67 R CB -0.060 30.233 30.300 -0.012 0.000 0.869 67 R HN 0.256 nan 8.270 nan 0.000 0.452 68 R N -0.311 120.232 120.500 0.072 0.000 2.056 68 R HA -0.009 4.331 4.340 -0.000 0.000 0.227 68 R C 2.154 178.520 176.300 0.110 0.000 1.149 68 R CA 1.286 57.432 56.100 0.076 0.000 0.937 68 R CB -0.391 29.936 30.300 0.045 0.000 0.835 68 R HN 0.178 nan 8.270 nan 0.000 0.430 69 A N 0.048 122.939 122.820 0.118 0.000 2.264 69 A HA -0.089 4.231 4.320 -0.000 0.000 0.207 69 A C 1.087 178.798 177.584 0.211 0.000 1.196 69 A CA 0.742 52.856 52.037 0.129 0.000 0.778 69 A CB -0.395 18.672 19.000 0.112 0.000 0.779 69 A HN 0.262 nan 8.150 nan 0.000 0.483 70 F N -0.795 119.156 119.950 0.003 0.000 2.664 70 F HA 0.305 4.832 4.527 0.000 0.000 0.303 70 F C 1.524 177.326 175.800 0.003 0.000 1.092 70 F CA 0.372 58.374 58.000 0.003 0.000 1.305 70 F CB 0.395 39.397 39.000 0.004 0.000 1.054 70 F HN 0.132 nan 8.300 nan 0.000 0.565 71 K N -1.359 119.106 120.400 0.109 0.000 2.529 71 K HA 0.185 4.505 4.320 -0.000 0.000 0.215 71 K C 1.757 178.369 176.600 0.020 0.000 1.286 71 K CA -0.078 56.238 56.287 0.048 0.000 0.997 71 K CB 0.767 33.306 32.500 0.065 0.000 1.063 71 K HN 0.056 nan 8.250 nan 0.000 0.590 72 R N 0.761 121.275 120.500 0.025 0.000 2.092 72 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 72 R C 2.229 178.524 176.300 -0.008 0.000 1.119 72 R CA 1.932 58.040 56.100 0.012 0.000 0.970 72 R CB -0.089 30.223 30.300 0.019 0.000 0.864 72 R HN 0.091 nan 8.270 nan 0.000 0.440 73 S N 0.037 115.721 115.700 -0.027 0.000 2.478 73 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 73 S C 1.945 176.502 174.600 -0.071 0.000 1.008 73 S CA 0.253 58.419 58.200 -0.057 0.000 0.928 73 S CB 0.143 63.288 63.200 -0.092 0.000 0.781 73 S HN 0.088 nan 8.310 nan 0.000 0.518 74 Q N 2.303 122.062 119.800 -0.068 0.000 2.096 74 Q HA -0.130 4.210 4.340 -0.000 0.000 0.208 74 Q C 1.903 177.879 176.000 -0.040 0.000 0.993 74 Q CA 1.986 57.751 55.803 -0.062 0.000 0.862 74 Q CB -0.532 28.188 28.738 -0.030 0.000 0.915 74 Q HN 0.654 nan 8.270 nan 0.000 0.416 75 K N -0.332 120.054 120.400 -0.024 0.000 2.074 75 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 75 K C 0.950 177.536 176.600 -0.023 0.000 1.048 75 K CA 1.281 57.557 56.287 -0.017 0.000 0.926 75 K CB -0.025 32.469 32.500 -0.011 0.000 0.713 75 K HN 0.084 nan 8.250 nan 0.000 0.444 119 R N 1.651 121.936 120.500 -0.357 0.000 3.789 119 R HA -0.366 3.974 4.340 -0.000 0.000 0.418 119 R C 1.294 177.516 176.300 -0.131 0.000 0.309 119 R CA 2.772 58.688 56.100 -0.307 0.000 1.202 119 R CB -1.148 28.940 30.300 -0.354 0.000 0.845 119 R HN 0.519 nan 8.270 nan 0.000 0.543 120 E N 0.375 120.518 120.200 -0.094 0.000 2.331 120 E HA -0.168 4.182 4.350 -0.000 0.000 0.199 120 E C 1.534 178.106 176.600 -0.045 0.000 1.008 120 E CA 1.353 57.724 56.400 -0.049 0.000 0.843 120 E CB 0.037 29.715 29.700 -0.036 0.000 0.761 120 E HN 0.385 nan 8.360 nan 0.000 0.507 121 K N -0.044 120.318 120.400 -0.064 0.000 2.296 121 K HA -0.079 4.241 4.320 -0.000 0.000 0.200 121 K C 1.761 178.336 176.600 -0.041 0.000 1.048 121 K CA 0.578 56.835 56.287 -0.050 0.000 0.966 121 K CB 0.154 32.619 32.500 -0.058 0.000 0.754 121 K HN 0.083 nan 8.250 nan 0.000 0.466 122 E N 0.644 120.815 120.200 -0.049 0.000 2.385 122 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 122 E C 1.707 178.300 176.600 -0.013 0.000 1.013 122 E CA 0.000 56.382 56.400 -0.032 0.000 0.866 122 E CB 0.286 29.964 29.700 -0.038 0.000 0.832 122 E HN 0.192 nan 8.360 nan 0.000 0.500 123 L N 0.584 121.801 121.223 -0.010 0.000 2.017 123 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 123 L C 2.527 179.400 176.870 0.004 0.000 1.073 123 L CA 1.294 56.137 54.840 0.005 0.000 0.745 123 L CB -0.344 41.719 42.059 0.008 0.000 0.894 123 L HN 0.186 nan 8.230 nan 0.000 0.432 124 E N 0.062 120.260 120.200 -0.003 0.000 2.107 124 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 124 E C 2.282 178.881 176.600 -0.002 0.000 0.982 124 E CA 1.296 57.695 56.400 -0.002 0.000 0.809 124 E CB 0.143 29.840 29.700 -0.005 0.000 0.756 124 E HN 0.472 nan 8.360 nan 0.000 0.459 125 S N -0.043 115.654 115.700 -0.006 0.000 2.447 125 S HA -0.068 4.402 4.470 -0.000 0.000 0.233 125 S C 1.893 176.492 174.600 -0.003 0.000 1.006 125 S CA 0.523 58.720 58.200 -0.006 0.000 0.957 125 S CB -0.117 63.076 63.200 -0.011 0.000 0.773 125 S HN 0.241 nan 8.310 nan 0.000 0.507 126 I N 1.125 121.695 120.570 0.000 0.000 2.628 126 I HA -0.014 4.156 4.170 -0.000 0.000 0.255 126 I C 1.890 178.009 176.117 0.003 0.000 1.119 126 I CA 0.723 62.025 61.300 0.003 0.000 1.448 126 I CB -0.201 37.805 38.000 0.011 0.000 1.133 126 I HN 0.153 nan 8.210 nan 0.000 0.438 127 D N 0.740 121.143 120.400 0.006 0.000 2.172 127 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 127 D C 2.221 178.522 176.300 0.003 0.000 0.999 127 D CA 1.215 55.219 54.000 0.007 0.000 0.856 127 D CB -0.215 40.591 40.800 0.009 0.000 0.934 127 D HN 0.108 nan 8.370 nan 0.000 0.453 128 V N 0.569 120.484 119.914 0.002 0.000 2.307 128 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 128 V C 2.384 178.475 176.094 -0.004 0.000 1.045 128 V CA 1.011 63.312 62.300 0.002 0.000 1.024 128 V CB -0.427 31.398 31.823 0.002 0.000 0.651 128 V HN 0.181 nan 8.190 nan 0.000 0.449 129 L N -0.579 120.639 121.223 -0.009 0.000 2.263 129 L HA -0.162 4.178 4.340 -0.000 0.000 0.216 129 L C 1.934 178.784 176.870 -0.033 0.000 1.111 129 L CA 1.802 56.630 54.840 -0.021 0.000 0.773 129 L CB -0.511 41.536 42.059 -0.020 0.000 0.906 129 L HN 0.216 nan 8.230 nan 0.000 0.439 130 L N -1.051 120.160 121.223 -0.021 0.000 2.062 130 L HA -0.060 4.280 4.340 -0.000 0.000 0.202 130 L C 1.671 178.530 176.870 -0.018 0.000 1.079 130 L CA 0.644 55.469 54.840 -0.024 0.000 0.755 130 L CB -0.583 41.471 42.059 -0.010 0.000 0.913 130 L HN 0.127 nan 8.230 nan 0.000 0.445 131 E N 0.612 120.810 120.200 -0.003 0.000 2.431 131 E HA -0.171 4.179 4.350 -0.000 0.000 0.208 131 E C 0.897 177.505 176.600 0.014 0.000 1.299 131 E CA 0.190 56.594 56.400 0.007 0.000 1.080 131 E CB -0.014 29.693 29.700 0.011 0.000 1.114 131 E HN 0.528 nan 8.360 nan 0.000 0.489 132 Q N -1.754 118.046 119.800 0.001 0.000 2.485 132 Q HA 0.001 4.341 4.340 -0.000 0.000 0.228 132 Q C 1.546 177.529 176.000 -0.030 0.000 0.763 132 Q CA 0.983 56.795 55.803 0.015 0.000 0.959 132 Q CB 0.879 29.623 28.738 0.010 0.000 1.314 132 Q HN 0.339 nan 8.270 nan 0.000 0.508 133 T N -1.854 112.625 114.554 -0.125 0.000 3.043 133 T HA 0.263 4.613 4.350 -0.000 0.000 0.272 133 T C 0.669 175.229 174.700 -0.233 0.000 0.990 133 T CA -0.106 61.799 62.100 -0.324 0.000 0.897 133 T CB 0.610 69.251 68.868 -0.379 0.000 1.111 133 T HN -0.137 nan 8.240 nan 0.000 0.529 134 T N 0.713 115.204 114.554 -0.105 0.000 2.923 134 T HA 0.584 4.934 4.350 -0.000 0.000 0.281 134 T C 1.495 176.184 174.700 -0.018 0.000 0.995 134 T CA -0.166 61.898 62.100 -0.060 0.000 0.985 134 T CB 1.314 70.160 68.868 -0.037 0.000 1.114 134 T HN 0.192 nan 8.240 nan 0.000 0.548 135 G N -1.001 107.796 108.800 -0.005 0.000 2.712 135 G HA2 0.336 4.296 3.960 -0.000 0.000 0.212 135 G HA3 0.336 4.296 3.960 -0.000 0.000 0.212 135 G C 1.303 176.212 174.900 0.014 0.000 1.142 135 G CA 0.529 45.637 45.100 0.014 0.000 0.789 135 G HN 1.228 nan 8.290 nan 0.000 0.535 136 G N 1.236 110.041 108.800 0.008 0.000 2.480 136 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.246 136 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.246 136 G C 1.176 176.082 174.900 0.010 0.000 1.073 136 G CA 0.896 46.002 45.100 0.010 0.000 0.643 136 G HN 0.811 nan 8.290 nan 0.000 0.525 137 N N 0.382 119.088 118.700 0.010 0.000 2.270 137 N HA 0.064 4.804 4.740 -0.000 0.000 0.198 137 N C 0.631 176.145 175.510 0.006 0.000 1.117 137 N CA 0.083 53.139 53.050 0.009 0.000 0.845 137 N CB 0.068 38.562 38.487 0.011 0.000 0.980 137 N HN 0.326 nan 8.380 nan 0.000 0.486 138 N N 2.422 121.125 118.700 0.005 0.000 3.250 138 N HA 0.002 4.742 4.740 -0.000 0.000 0.307 138 N C 0.752 176.263 175.510 0.001 0.000 1.355 138 N CA -0.089 52.962 53.050 0.002 0.000 1.192 138 N CB 0.448 38.935 38.487 -0.001 0.000 1.478 138 N HN 0.308 nan 8.380 nan 0.000 0.543 139 K N -0.619 119.782 120.400 0.002 0.000 2.362 139 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 139 K C 0.826 177.426 176.600 0.000 0.000 1.045 139 K CA 1.374 57.663 56.287 0.003 0.000 0.936 139 K CB 0.196 32.698 32.500 0.003 0.000 0.747 139 K HN 0.080 nan 8.250 nan 0.000 0.467 140 D N 0.588 120.985 120.400 -0.005 0.000 2.091 140 D HA -0.093 4.546 4.640 -0.000 0.000 0.199 140 D C 1.773 178.068 176.300 -0.008 0.000 0.980 140 D CA 0.927 54.919 54.000 -0.013 0.000 0.831 140 D CB -0.368 40.421 40.800 -0.018 0.000 0.987 140 D HN 0.138 nan 8.370 nan 0.000 0.460 141 L N 1.549 122.770 121.223 -0.003 0.000 2.043 141 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 141 L C 2.062 178.940 176.870 0.013 0.000 1.075 141 L CA 1.738 56.580 54.840 0.003 0.000 0.752 141 L CB -0.405 41.653 42.059 -0.001 0.000 0.891 141 L HN -0.078 nan 8.230 nan 0.000 0.432 142 K N -0.678 119.730 120.400 0.013 0.000 1.987 142 K HA -0.197 4.123 4.320 -0.000 0.000 0.216 142 K C 1.812 178.433 176.600 0.036 0.000 1.051 142 K CA 1.755 58.055 56.287 0.022 0.000 0.942 142 K CB -0.367 32.144 32.500 0.019 0.000 0.722 142 K HN 0.379 nan 8.250 nan 0.000 0.444 143 N N 0.196 118.914 118.700 0.029 0.000 2.519 143 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 143 N C 1.285 176.824 175.510 0.049 0.000 1.062 143 N CA 1.077 54.151 53.050 0.039 0.000 0.910 143 N CB 0.045 38.539 38.487 0.012 0.000 0.958 143 N HN 0.235 nan 8.380 nan 0.000 0.445 144 T N 0.364 114.940 114.554 0.037 0.000 3.044 144 T HA 0.136 4.486 4.350 -0.000 0.000 0.255 144 T C 1.873 176.642 174.700 0.116 0.000 1.073 144 T CA 0.284 62.413 62.100 0.049 0.000 1.125 144 T CB 0.242 69.117 68.868 0.011 0.000 0.908 144 T HN 0.056 nan 8.240 nan 0.000 0.480 145 M N 1.347 121.000 119.600 0.088 0.000 2.236 145 M HA 0.133 4.613 4.480 -0.000 0.000 0.266 145 M C 2.157 178.526 176.300 0.115 0.000 1.070 145 M CA 1.037 56.391 55.300 0.089 0.000 1.137 145 M CB -1.065 31.567 32.600 0.054 0.000 1.378 145 M HN 0.291 nan 8.290 nan 0.000 0.426 146 Q N -0.729 119.145 119.800 0.123 0.000 1.917 146 Q HA -0.231 4.109 4.340 -0.000 0.000 0.205 146 Q C 2.094 178.221 176.000 0.212 0.000 0.988 146 Q CA 2.116 58.004 55.803 0.142 0.000 0.851 146 Q CB -0.779 28.042 28.738 0.137 0.000 0.916 146 Q HN 0.478 nan 8.270 nan 0.000 0.424 147 Y N 1.512 121.871 120.300 0.098 0.000 1.977 147 Y HA -0.353 4.197 4.550 0.000 0.000 0.264 147 Y C 2.146 178.124 175.900 0.130 0.000 1.167 147 Y CA 1.960 60.111 58.100 0.085 0.000 1.102 147 Y CB -0.623 37.774 38.460 -0.106 0.000 0.948 147 Y HN 0.112 nan 8.280 nan 0.000 0.489 148 L N -0.768 120.642 121.223 0.311 0.000 2.089 148 L HA -0.320 4.020 4.340 -0.000 0.000 0.213 148 L C 2.539 179.468 176.870 0.099 0.000 1.079 148 L CA 2.310 57.257 54.840 0.179 0.000 0.758 148 L CB -0.631 41.540 42.059 0.187 0.000 0.891 148 L HN 0.438 nan 8.230 nan 0.000 0.433 149 T N -1.425 113.199 114.554 0.116 0.000 3.043 149 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 149 T C 1.621 176.390 174.700 0.116 0.000 1.094 149 T CA 0.642 62.802 62.100 0.101 0.000 1.127 149 T CB 0.003 68.918 68.868 0.079 0.000 0.905 149 T HN 0.324 nan 8.240 nan 0.000 0.490 150 N N 0.205 118.991 118.700 0.144 0.000 2.220 150 N HA 0.063 4.803 4.740 -0.000 0.000 0.182 150 N C 0.901 176.404 175.510 -0.013 0.000 1.023 150 N CA 0.949 54.060 53.050 0.101 0.000 0.856 150 N CB -0.110 38.452 38.487 0.125 0.000 0.997 150 N HN 0.372 nan 8.380 nan 0.000 0.429 151 F N 1.645 121.443 119.950 -0.253 0.000 2.765 151 F HA 0.185 4.712 4.527 -0.000 0.000 0.302 151 F C 1.327 176.996 175.800 -0.219 0.000 1.111 151 F CA -0.549 57.269 58.000 -0.303 0.000 1.359 151 F CB -0.666 38.017 39.000 -0.527 0.000 1.097 151 F HN -0.196 nan 8.300 nan 0.000 0.577 152 S N 0.452 116.180 115.700 0.046 0.000 2.572 152 S HA 0.099 4.569 4.470 -0.000 0.000 0.267 152 S C 1.079 175.654 174.600 -0.041 0.000 1.361 152 S CA -0.450 57.782 58.200 0.054 0.000 1.009 152 S CB 0.998 64.261 63.200 0.105 0.000 0.888 152 S HN 0.445 nan 8.310 nan 0.000 0.553 153 R N -0.493 119.960 120.500 -0.079 0.000 2.549 153 R HA 0.370 4.710 4.340 -0.000 0.000 0.344 153 R C -1.379 174.263 176.300 -1.097 0.000 0.979 153 R CA -0.010 55.760 56.100 -0.550 0.000 1.140 153 R CB 0.347 30.241 30.300 -0.676 0.000 1.377 153 R HN 0.652 nan 8.270 nan 0.000 0.541 154 F N -1.772 118.209 119.950 0.051 0.000 2.641 154 F HA 0.377 4.904 4.527 -0.000 0.000 0.308 154 F C 0.704 176.537 175.800 0.055 0.000 1.105 154 F CA -0.949 57.080 58.000 0.048 0.000 0.964 154 F CB 1.430 40.444 39.000 0.023 0.000 1.294 154 F HN -0.330 nan 8.300 nan 0.000 0.442 155 R N -0.233 120.390 120.500 0.206 0.000 2.316 155 R HA 0.201 4.541 4.340 -0.000 0.000 0.201 155 R C -0.659 175.699 176.300 0.096 0.000 0.888 155 R CA 0.233 56.404 56.100 0.118 0.000 1.041 155 R CB 0.420 30.756 30.300 0.061 0.000 1.115 155 R HN 0.602 nan 8.270 nan 0.000 0.559 156 D N 0.615 121.082 120.400 0.112 0.000 2.168 156 D HA 0.012 4.652 4.640 -0.000 0.000 0.246 156 D C -0.018 176.311 176.300 0.049 0.000 1.050 156 D CA -0.088 53.953 54.000 0.068 0.000 0.857 156 D CB 2.273 43.107 40.800 0.058 0.000 1.169 156 D HN 0.001 nan 8.370 nan 0.000 0.453 157 Q N 1.717 121.531 119.800 0.024 0.000 2.508 157 Q HA -0.138 4.202 4.340 -0.000 0.000 0.214 157 Q C 0.915 176.907 176.000 -0.014 0.000 0.979 157 Q CA 1.508 57.311 55.803 0.001 0.000 0.911 157 Q CB 0.220 28.959 28.738 0.000 0.000 0.969 157 Q HN 0.506 nan 8.270 nan 0.000 0.504 158 E N -1.716 118.484 120.200 -0.001 0.000 2.166 158 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 158 E C 1.735 178.327 176.600 -0.013 0.000 0.967 158 E CA 1.270 57.666 56.400 -0.006 0.000 0.840 158 E CB 0.234 29.938 29.700 0.006 0.000 0.795 158 E HN 0.531 nan 8.360 nan 0.000 0.470 159 T N -0.571 113.990 114.554 0.012 0.000 2.857 159 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 159 T C 2.109 176.729 174.700 -0.133 0.000 1.048 159 T CA 0.645 62.761 62.100 0.028 0.000 1.139 159 T CB -0.392 68.582 68.868 0.176 0.000 0.874 159 T HN -0.067 nan 8.240 nan 0.000 0.455 160 V N 1.820 121.622 119.914 -0.187 0.000 2.667 160 V HA 0.074 4.194 4.120 -0.000 0.000 0.252 160 V C 2.942 178.885 176.094 -0.252 0.000 1.065 160 V CA 1.480 63.553 62.300 -0.378 0.000 1.083 160 V CB -1.314 30.372 31.823 -0.228 0.000 0.692 160 V HN 0.664 nan 8.190 nan 0.000 0.468 161 G N -0.060 108.655 108.800 -0.141 0.000 2.404 161 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 161 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 161 G C 1.759 176.599 174.900 -0.101 0.000 1.174 161 G CA 0.909 45.949 45.100 -0.100 0.000 0.780 161 G HN 0.573 nan 8.290 nan 0.000 0.537 162 A N 0.236 123.000 122.820 -0.094 0.000 1.930 162 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 162 A C 2.585 180.111 177.584 -0.097 0.000 1.175 162 A CA 1.723 53.717 52.037 -0.071 0.000 0.627 162 A CB -0.571 18.405 19.000 -0.040 0.000 0.815 162 A HN 0.253 nan 8.150 nan 0.000 0.443 163 V N 0.420 120.227 119.914 -0.178 0.000 2.332 163 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 163 V C 2.410 178.415 176.094 -0.149 0.000 1.055 163 V CA 2.181 64.356 62.300 -0.209 0.000 1.038 163 V CB -0.749 30.782 31.823 -0.486 0.000 0.651 163 V HN 0.584 nan 8.190 nan 0.000 0.450 164 I N -0.485 119.992 120.570 -0.154 0.000 2.163 164 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 164 I C 2.734 178.808 176.117 -0.072 0.000 1.081 164 I CA 1.488 62.724 61.300 -0.107 0.000 1.353 164 I CB -0.574 37.365 38.000 -0.102 0.000 1.054 164 I HN 0.336 nan 8.210 nan 0.000 0.407 165 Q N 0.325 120.086 119.800 -0.064 0.000 2.152 165 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 165 Q C 2.187 178.165 176.000 -0.036 0.000 0.985 165 Q CA 1.592 57.369 55.803 -0.044 0.000 0.863 165 Q CB -0.287 28.429 28.738 -0.037 0.000 0.904 165 Q HN 0.399 nan 8.270 nan 0.000 0.422 166 L N 0.563 121.761 121.223 -0.041 0.000 1.950 166 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 166 L C 2.013 178.866 176.870 -0.027 0.000 1.079 166 L CA 1.628 56.450 54.840 -0.029 0.000 0.754 166 L CB -0.713 41.330 42.059 -0.027 0.000 0.889 166 L HN 0.167 nan 8.230 nan 0.000 0.433 167 L N -0.308 120.894 121.223 -0.035 0.000 2.261 167 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 167 L C 1.925 178.778 176.870 -0.030 0.000 1.114 167 L CA 1.048 55.869 54.840 -0.032 0.000 0.777 167 L CB -0.697 41.336 42.059 -0.043 0.000 0.910 167 L HN 0.317 nan 8.230 nan 0.000 0.440 168 K N 0.051 120.431 120.400 -0.033 0.000 2.546 168 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 168 K C 1.377 177.966 176.600 -0.017 0.000 1.028 168 K CA 0.506 56.777 56.287 -0.028 0.000 1.150 168 K CB 0.085 32.566 32.500 -0.032 0.000 0.876 168 K HN 0.353 nan 8.250 nan 0.000 0.508 169 S N -1.859 113.833 115.700 -0.014 0.000 2.559 169 S HA 0.007 4.477 4.470 -0.000 0.000 0.226 169 S C 1.491 176.089 174.600 -0.002 0.000 1.000 169 S CA -0.305 57.891 58.200 -0.007 0.000 0.948 169 S CB 0.383 63.579 63.200 -0.008 0.000 0.870 169 S HN 0.077 nan 8.310 nan 0.000 0.497 170 T N 1.168 115.721 114.554 -0.003 0.000 2.904 170 T HA 0.301 4.651 4.350 -0.000 0.000 0.267 170 T C 1.879 176.586 174.700 0.012 0.000 1.059 170 T CA 0.995 63.097 62.100 0.004 0.000 1.137 170 T CB -0.819 68.051 68.868 0.003 0.000 0.879 170 T HN 0.925 nan 8.240 nan 0.000 0.467 171 G N 1.225 110.033 108.800 0.012 0.000 2.184 171 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 171 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 171 G C 0.224 175.147 174.900 0.039 0.000 0.975 171 G CA 0.235 45.348 45.100 0.022 0.000 0.642 171 G HN 0.520 nan 8.290 nan 0.000 0.536 172 L N -0.099 121.146 121.223 0.036 0.000 2.461 172 L HA 0.434 4.774 4.340 -0.000 0.000 0.259 172 L C 1.166 178.090 176.870 0.088 0.000 1.248 172 L CA -0.299 54.578 54.840 0.062 0.000 0.823 172 L CB 0.223 42.307 42.059 0.041 0.000 1.111 172 L HN 0.439 nan 8.230 nan 0.000 0.516 173 H N 0.385 119.481 119.070 0.044 0.000 2.467 173 H HA 0.210 4.766 4.556 -0.000 0.000 0.331 173 H C -2.084 173.289 175.328 0.076 0.000 1.120 173 H CA -1.596 54.490 56.048 0.063 0.000 1.270 173 H CB 1.533 31.344 29.762 0.082 0.000 1.466 173 H HN 0.171 nan 8.280 nan 0.000 0.504 174 P HA -0.288 nan 4.420 nan 0.000 0.222 174 P C 1.173 178.277 177.300 -0.326 0.000 1.159 174 P CA 1.697 64.483 63.100 -0.522 0.000 0.920 174 P CB -0.124 31.298 31.700 -0.463 0.000 0.793 175 F N 0.403 120.044 119.950 -0.516 0.000 2.126 175 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 175 F C 1.971 177.773 175.800 0.004 0.000 1.096 175 F CA 1.642 59.618 58.000 -0.040 0.000 1.255 175 F CB -0.714 38.422 39.000 0.227 0.000 0.997 175 F HN -0.006 nan 8.300 nan 0.000 0.479 176 E N -0.458 119.744 120.200 0.003 0.000 2.028 176 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 176 E C 1.683 178.205 176.600 -0.131 0.000 0.984 176 E CA 1.406 57.758 56.400 -0.079 0.000 0.800 176 E CB -0.408 29.325 29.700 0.055 0.000 0.758 176 E HN 0.155 nan 8.360 nan 0.000 0.448 177 V N 0.743 120.597 119.914 -0.101 0.000 3.442 177 V HA -0.081 4.039 4.120 -0.000 0.000 0.278 177 V C 0.837 176.861 176.094 -0.117 0.000 1.215 177 V CA 1.132 63.374 62.300 -0.095 0.000 1.227 177 V CB -1.364 30.406 31.823 -0.089 0.000 0.987 177 V HN 0.319 nan 8.190 nan 0.000 0.468 178 A N -1.310 121.412 122.820 -0.165 0.000 1.803 178 A HA 0.146 4.466 4.320 -0.000 0.000 0.202 178 A C 1.914 179.392 177.584 -0.176 0.000 1.802 178 A CA -0.005 51.934 52.037 -0.163 0.000 1.096 178 A CB -0.045 18.832 19.000 -0.205 0.000 1.046 178 A HN 0.290 nan 8.150 nan 0.000 0.568 179 Q N 0.619 120.236 119.800 -0.305 0.000 2.173 179 Q HA -0.165 4.175 4.340 -0.000 0.000 0.208 179 Q C 2.018 177.945 176.000 -0.122 0.000 0.989 179 Q CA 1.571 57.221 55.803 -0.255 0.000 0.872 179 Q CB -0.541 27.975 28.738 -0.369 0.000 0.909 179 Q HN 0.701 nan 8.270 nan 0.000 0.420 180 L N -0.652 120.510 121.223 -0.102 0.000 2.131 180 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 180 L C 2.252 179.118 176.870 -0.008 0.000 1.092 180 L CA 1.162 55.975 54.840 -0.045 0.000 0.759 180 L CB -0.641 41.395 42.059 -0.039 0.000 0.903 180 L HN 0.272 nan 8.230 nan 0.000 0.435 181 G N -0.949 107.845 108.800 -0.010 0.000 2.453 181 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 181 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 181 G C 1.486 176.459 174.900 0.122 0.000 1.147 181 G CA 0.729 45.864 45.100 0.058 0.000 0.802 181 G HN 0.474 nan 8.290 nan 0.000 0.535 182 S N -0.521 115.209 115.700 0.051 0.000 2.557 182 S HA 0.470 4.940 4.470 -0.000 0.000 0.223 182 S C 0.297 174.913 174.600 0.027 0.000 0.969 182 S CA -0.393 57.842 58.200 0.058 0.000 0.927 182 S CB 0.168 63.393 63.200 0.041 0.000 0.806 182 S HN 0.103 nan 8.310 nan 0.000 0.489 183 L N 2.177 123.407 121.223 0.010 0.000 2.343 183 L HA 0.651 4.991 4.340 -0.000 0.000 0.278 183 L C 0.050 176.916 176.870 -0.007 0.000 0.996 183 L CA -0.975 53.865 54.840 -0.000 0.000 0.831 183 L CB 1.665 43.717 42.059 -0.012 0.000 1.232 183 L HN 0.175 nan 8.230 nan 0.000 0.413 184 A N 2.691 125.500 122.820 -0.019 0.000 2.548 184 A HA 0.329 4.649 4.320 -0.000 0.000 0.247 184 A C -0.251 177.322 177.584 -0.019 0.000 1.067 184 A CA 0.187 52.205 52.037 -0.031 0.000 0.757 184 A CB -0.300 18.670 19.000 -0.049 0.000 0.996 184 A HN 0.785 nan 8.150 nan 0.000 0.504 185 C N 2.903 122.193 119.300 -0.016 0.000 2.505 185 C HA 0.403 4.863 4.460 -0.000 0.000 0.342 185 C C 0.696 175.680 174.990 -0.011 0.000 1.121 185 C CA -0.797 58.215 59.018 -0.011 0.000 1.306 185 C CB 1.208 28.944 27.740 -0.006 0.000 1.897 185 C HN 0.969 nan 8.230 nan 0.000 0.446 186 D N 0.951 121.343 120.400 -0.012 0.000 2.269 186 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 186 D C 0.874 177.170 176.300 -0.007 0.000 0.962 186 D CA 1.166 55.159 54.000 -0.012 0.000 0.884 186 D CB 0.414 41.205 40.800 -0.014 0.000 1.023 186 D HN 0.560 nan 8.370 nan 0.000 0.484 187 T N -0.097 114.454 114.554 -0.005 0.000 2.910 187 T HA 0.506 4.856 4.350 -0.000 0.000 0.279 187 T C 1.139 175.839 174.700 -0.001 0.000 0.989 187 T CA -0.428 61.671 62.100 -0.003 0.000 0.968 187 T CB 1.886 70.753 68.868 -0.002 0.000 1.135 187 T HN -0.058 nan 8.240 nan 0.000 0.562 188 A N -0.150 122.671 122.820 0.001 0.000 2.016 188 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 188 A C 1.933 179.519 177.584 0.004 0.000 1.162 188 A CA 0.967 53.005 52.037 0.003 0.000 0.662 188 A CB -0.496 18.506 19.000 0.004 0.000 0.812 188 A HN 0.873 nan 8.150 nan 0.000 0.450 189 D N -0.235 120.167 120.400 0.003 0.000 2.120 189 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 189 D C 1.846 178.149 176.300 0.005 0.000 0.972 189 D CA 1.349 55.352 54.000 0.005 0.000 0.837 189 D CB -0.111 40.692 40.800 0.004 0.000 0.989 189 D HN 0.607 nan 8.370 nan 0.000 0.469 190 E N 0.050 120.252 120.200 0.002 0.000 2.219 190 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 190 E C 1.677 178.278 176.600 0.002 0.000 0.998 190 E CA 1.099 57.500 56.400 0.002 0.000 0.818 190 E CB 0.068 29.767 29.700 -0.002 0.000 0.741 190 E HN 0.253 nan 8.360 nan 0.000 0.477 191 A N 1.429 124.249 122.820 0.001 0.000 1.865 191 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 191 A C 1.779 179.366 177.584 0.005 0.000 1.315 191 A CA 0.980 53.017 52.037 0.000 0.000 0.605 191 A CB -0.280 18.719 19.000 -0.000 0.000 0.984 191 A HN 0.086 nan 8.150 nan 0.000 0.470 192 K N 0.059 120.464 120.400 0.008 0.000 2.640 192 K HA -0.066 4.254 4.320 -0.000 0.000 0.193 192 K C 0.843 177.453 176.600 0.017 0.000 1.036 192 K CA 1.263 57.558 56.287 0.014 0.000 0.962 192 K CB -0.326 32.182 32.500 0.014 0.000 0.791 192 K HN 0.449 nan 8.250 nan 0.000 0.491 193 T N 0.230 114.793 114.554 0.015 0.000 2.964 193 T HA 0.204 4.554 4.350 -0.000 0.000 0.249 193 T C 1.414 176.127 174.700 0.022 0.000 1.000 193 T CA -0.223 61.888 62.100 0.018 0.000 0.992 193 T CB 0.413 69.290 68.868 0.014 0.000 1.087 193 T HN 0.070 nan 8.240 nan 0.000 0.489 194 L N 0.750 121.983 121.223 0.017 0.000 2.558 194 L HA 0.416 4.756 4.340 -0.000 0.000 0.225 194 L C 0.226 177.110 176.870 0.023 0.000 1.128 194 L CA 0.860 55.711 54.840 0.019 0.000 0.868 194 L CB 0.197 42.262 42.059 0.010 0.000 1.006 194 L HN 0.209 nan 8.230 nan 0.000 0.454 195 I N 0.484 121.069 120.570 0.024 0.000 2.933 195 I HA 0.137 4.307 4.170 -0.000 0.000 0.306 195 I C -1.620 174.527 176.117 0.049 0.000 1.516 195 I CA -0.850 60.470 61.300 0.033 0.000 0.819 195 I CB 1.178 39.178 38.000 -0.001 0.000 2.085 195 I HN -0.156 nan 8.210 nan 0.000 0.621 196 P HA -0.165 nan 4.420 nan 0.000 0.231 196 P C 1.187 178.520 177.300 0.054 0.000 1.154 196 P CA 1.151 64.280 63.100 0.048 0.000 0.762 196 P CB 0.082 31.809 31.700 0.044 0.000 0.790 197 S N -1.635 114.112 115.700 0.077 0.000 2.527 197 S HA 0.034 4.504 4.470 -0.000 0.000 0.222 197 S C 1.868 176.508 174.600 0.066 0.000 0.985 197 S CA 0.088 58.335 58.200 0.079 0.000 0.921 197 S CB -1.066 62.211 63.200 0.128 0.000 0.772 197 S HN 0.112 nan 8.310 nan 0.000 0.529 198 L N 1.058 122.316 121.223 0.057 0.000 2.013 198 L HA -0.012 4.328 4.340 -0.000 0.000 0.204 198 L C 2.195 179.085 176.870 0.034 0.000 1.081 198 L CA 0.834 55.701 54.840 0.044 0.000 0.751 198 L CB -1.062 41.017 42.059 0.033 0.000 0.901 198 L HN 0.201 nan 8.230 nan 0.000 0.440 199 N N 0.076 118.793 118.700 0.028 0.000 2.861 199 N HA -0.331 4.409 4.740 -0.000 0.000 0.170 199 N C 0.959 176.481 175.510 0.019 0.000 0.168 199 N CA 2.624 55.688 53.050 0.022 0.000 2.375 199 N CB -0.966 37.534 38.487 0.022 0.000 1.063 199 N HN 0.414 nan 8.380 nan 0.000 0.518 200 N N 0.515 119.227 118.700 0.020 0.000 2.204 200 N HA 0.115 4.855 4.740 -0.000 0.000 0.219 200 N C 0.245 175.766 175.510 0.018 0.000 1.151 200 N CA 0.048 53.108 53.050 0.017 0.000 0.867 200 N CB 0.659 39.154 38.487 0.015 0.000 1.043 200 N HN 0.444 nan 8.380 nan 0.000 0.516 201 K N 0.407 120.820 120.400 0.022 0.000 2.358 201 K HA 0.327 4.647 4.320 -0.000 0.000 0.197 201 K C 0.045 176.657 176.600 0.020 0.000 1.025 201 K CA 0.262 56.564 56.287 0.024 0.000 1.104 201 K CB 1.486 34.006 32.500 0.033 0.000 0.855 201 K HN 0.085 nan 8.250 nan 0.000 0.531 202 I N 1.045 121.625 120.570 0.017 0.000 2.752 202 I HA -0.023 4.147 4.170 -0.000 0.000 0.290 202 I C -1.052 175.072 176.117 0.011 0.000 1.507 202 I CA -0.572 60.736 61.300 0.013 0.000 1.038 202 I CB 2.154 40.162 38.000 0.014 0.000 1.390 202 I HN 0.017 nan 8.210 nan 0.000 0.435 203 S N 4.627 120.332 115.700 0.009 0.000 2.533 203 S HA 0.094 4.564 4.470 -0.000 0.000 0.282 203 S C 0.792 175.396 174.600 0.007 0.000 1.304 203 S CA -0.415 57.789 58.200 0.008 0.000 1.063 203 S CB 0.958 64.162 63.200 0.006 0.000 0.881 203 S HN 0.629 nan 8.310 nan 0.000 0.493 204 D N 2.622 123.026 120.400 0.006 0.000 2.170 204 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 204 D C 1.188 177.490 176.300 0.004 0.000 1.004 204 D CA 1.758 55.761 54.000 0.005 0.000 0.860 204 D CB -0.229 40.574 40.800 0.005 0.000 0.931 204 D HN 0.685 nan 8.370 nan 0.000 0.448 205 D N 0.887 121.290 120.400 0.004 0.000 2.087 205 D HA -0.135 4.505 4.640 -0.000 0.000 0.192 205 D C 2.029 178.331 176.300 0.003 0.000 0.993 205 D CA 0.753 54.755 54.000 0.003 0.000 0.828 205 D CB -0.169 40.633 40.800 0.003 0.000 0.968 205 D HN 0.302 nan 8.370 nan 0.000 0.448 206 E N 0.512 120.714 120.200 0.004 0.000 2.048 206 E HA -0.202 4.148 4.350 -0.000 0.000 0.202 206 E C 2.271 178.874 176.600 0.004 0.000 1.021 206 E CA 0.651 57.054 56.400 0.004 0.000 0.825 206 E CB -0.447 29.256 29.700 0.005 0.000 0.756 206 E HN 0.140 nan 8.360 nan 0.000 0.454 207 L N 1.603 122.829 121.223 0.005 0.000 2.129 207 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 207 L C 2.074 178.946 176.870 0.004 0.000 1.087 207 L CA 1.916 56.758 54.840 0.004 0.000 0.757 207 L CB -0.381 41.681 42.059 0.005 0.000 0.896 207 L HN 0.043 nan 8.230 nan 0.000 0.434 208 E N -0.830 119.372 120.200 0.003 0.000 2.152 208 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 208 E C 2.301 178.903 176.600 0.003 0.000 0.983 208 E CA 0.795 57.197 56.400 0.002 0.000 0.818 208 E CB 0.008 29.709 29.700 0.002 0.000 0.758 208 E HN 0.444 nan 8.360 nan 0.000 0.467 209 R N 0.033 120.535 120.500 0.003 0.000 2.066 209 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 209 R C 2.394 178.697 176.300 0.006 0.000 1.131 209 R CA 1.441 57.543 56.100 0.004 0.000 0.955 209 R CB -0.397 29.905 30.300 0.003 0.000 0.851 209 R HN 0.262 nan 8.270 nan 0.000 0.432 210 I N 1.237 121.811 120.570 0.005 0.000 2.091 210 I HA -0.350 3.820 4.170 -0.000 0.000 0.239 210 I C 2.342 178.466 176.117 0.012 0.000 1.061 210 I CA 1.574 62.878 61.300 0.007 0.000 1.317 210 I CB -0.449 37.553 38.000 0.004 0.000 1.031 210 I HN 0.177 nan 8.210 nan 0.000 0.401 211 L N 0.361 121.589 121.223 0.009 0.000 2.129 211 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 211 L C 2.562 179.438 176.870 0.010 0.000 1.087 211 L CA 1.536 56.382 54.840 0.010 0.000 0.757 211 L CB -0.663 41.398 42.059 0.004 0.000 0.896 211 L HN 0.258 nan 8.230 nan 0.000 0.434 212 K N -0.063 120.341 120.400 0.008 0.000 1.984 212 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 212 K C 1.954 178.562 176.600 0.013 0.000 1.046 212 K CA 1.238 57.529 56.287 0.006 0.000 0.934 212 K CB -0.166 32.337 32.500 0.004 0.000 0.717 212 K HN 0.268 nan 8.250 nan 0.000 0.438 213 E N 0.902 121.112 120.200 0.016 0.000 2.396 213 E HA -0.165 4.185 4.350 -0.000 0.000 0.200 213 E C 1.920 178.546 176.600 0.042 0.000 1.023 213 E CA 0.675 57.089 56.400 0.024 0.000 0.857 213 E CB -0.001 29.710 29.700 0.019 0.000 0.775 213 E HN 0.318 nan 8.360 nan 0.000 0.525 214 L N 0.293 121.544 121.223 0.046 0.000 2.034 214 L HA -0.114 4.226 4.340 -0.000 0.000 0.203 214 L C 2.670 179.575 176.870 0.059 0.000 1.074 214 L CA 1.282 56.170 54.840 0.080 0.000 0.748 214 L CB -0.709 41.395 42.059 0.076 0.000 0.905 214 L HN 0.132 nan 8.230 nan 0.000 0.439 215 S N -0.463 115.247 115.700 0.017 0.000 2.465 215 S HA -0.155 4.315 4.470 -0.000 0.000 0.241 215 S C 1.485 176.082 174.600 -0.005 0.000 1.000 215 S CA 1.453 59.645 58.200 -0.014 0.000 0.964 215 S CB -0.519 62.667 63.200 -0.023 0.000 0.763 215 S HN 0.381 nan 8.310 nan 0.000 0.512 216 N N 0.997 119.707 118.700 0.017 0.000 2.376 216 N HA 0.284 5.024 4.740 -0.000 0.000 0.177 216 N C 1.398 176.931 175.510 0.039 0.000 1.024 216 N CA 0.736 53.798 53.050 0.020 0.000 0.893 216 N CB -0.179 38.320 38.487 0.020 0.000 0.980 216 N HN 0.426 nan 8.380 nan 0.000 0.439 217 L N -0.155 121.113 121.223 0.075 0.000 2.463 217 L HA 0.167 4.507 4.340 -0.000 0.000 0.219 217 L C 0.550 177.507 176.870 0.146 0.000 1.088 217 L CA -0.015 54.905 54.840 0.133 0.000 0.849 217 L CB -0.050 42.123 42.059 0.191 0.000 1.012 217 L HN 0.150 nan 8.230 nan 0.000 0.468 218 E N 2.251 122.477 120.200 0.043 0.000 2.734 218 E HA -0.063 4.287 4.350 -0.000 0.000 0.235 218 E C -0.341 176.186 176.600 -0.123 0.000 1.107 218 E CA -0.198 56.099 56.400 -0.172 0.000 0.951 218 E CB 0.268 29.853 29.700 -0.191 0.000 0.955 218 E HN 0.056 nan 8.360 nan 0.000 0.515 219 T N 4.992 119.477 114.554 -0.114 0.000 2.934 219 T HA 0.031 4.381 4.350 -0.000 0.000 0.306 219 T C 0.922 175.620 174.700 -0.004 0.000 1.042 219 T CA -0.190 61.904 62.100 -0.011 0.000 1.145 219 T CB 0.391 69.290 68.868 0.051 0.000 0.982 219 T HN 0.392 nan 8.240 nan 0.000 0.544 220 L N 1.695 122.941 121.223 0.038 0.000 2.440 220 L HA 0.293 4.633 4.340 -0.000 0.000 0.184 220 L C -0.095 176.928 176.870 0.255 0.000 1.111 220 L CA -0.136 54.745 54.840 0.070 0.000 0.910 220 L CB 0.054 42.141 42.059 0.046 0.000 1.455 220 L HN 0.558 nan 8.230 nan 0.000 0.523 221 Y N 0.000 120.263 120.300 -0.061 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.064 58.100 -0.059 0.000 1.940 221 Y CB 0.000 38.415 38.460 -0.076 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758