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 2ja6_1_D 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 0.000 174.601 174.600 0.001 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 5 T N 2.066 116.619 114.554 -0.001 0.000 4.033 5 T HA 0.419 4.769 4.350 -0.000 0.000 0.253 5 T C -0.631 174.067 174.700 -0.002 0.000 0.614 5 T CA 0.258 62.359 62.100 0.002 0.000 0.886 5 T CB -0.207 68.670 68.868 0.014 0.000 1.286 5 T HN 1.377 nan 8.240 nan 0.000 0.479 6 S N 2.792 118.482 115.700 -0.017 0.000 2.572 6 S HA 0.493 4.963 4.470 -0.000 0.000 0.267 6 S C 0.456 175.047 174.600 -0.015 0.000 1.361 6 S CA -0.188 57.994 58.200 -0.031 0.000 1.009 6 S CB 1.318 64.482 63.200 -0.061 0.000 0.888 6 S HN 0.835 nan 8.310 nan 0.000 0.553 7 T N 1.107 115.648 114.554 -0.021 0.000 2.864 7 T HA 0.362 4.712 4.350 -0.000 0.000 0.299 7 T C -0.396 174.336 174.700 0.052 0.000 1.011 7 T CA -0.727 61.387 62.100 0.023 0.000 0.975 7 T CB -0.489 68.372 68.868 -0.012 0.000 0.962 7 T HN 0.487 nan 8.240 nan 0.000 0.448 8 F N 4.504 124.447 119.950 -0.011 0.000 1.953 8 F HA 0.024 4.551 4.527 0.000 0.000 0.232 8 F C 0.844 176.634 175.800 -0.018 0.000 1.168 8 F CA 1.333 59.331 58.000 -0.004 0.000 0.740 8 F CB -0.251 38.758 39.000 0.016 0.000 0.978 8 F HN 0.660 nan 8.300 nan 0.000 0.511 9 Q N 1.315 121.149 119.800 0.057 0.000 3.284 9 Q HA 0.007 4.347 4.340 -0.000 0.000 0.182 9 Q C -0.415 175.576 176.000 -0.016 0.000 0.852 9 Q CA -0.110 55.719 55.803 0.042 0.000 1.325 9 Q CB -0.095 28.673 28.738 0.050 0.000 1.536 9 Q HN 0.142 nan 8.270 nan 0.000 0.639 10 T N 3.804 118.338 114.554 -0.033 0.000 3.162 10 T HA 0.234 4.584 4.350 -0.000 0.000 0.264 10 T C -0.158 174.527 174.700 -0.026 0.000 0.959 10 T CA -0.146 61.929 62.100 -0.041 0.000 1.118 10 T CB -0.201 68.638 68.868 -0.049 0.000 0.979 10 T HN 0.271 nan 8.240 nan 0.000 0.679 11 R N 3.802 124.286 120.500 -0.027 0.000 2.351 11 R HA 0.103 4.443 4.340 -0.000 0.000 0.318 11 R C 0.738 177.025 176.300 -0.022 0.000 1.055 11 R CA -0.305 55.782 56.100 -0.022 0.000 0.968 11 R CB 0.132 30.416 30.300 -0.027 0.000 0.974 11 R HN 0.619 nan 8.270 nan 0.000 0.439 12 R N 4.192 124.681 120.500 -0.018 0.000 2.630 12 R HA -0.059 4.281 4.340 -0.000 0.000 0.286 12 R C -0.420 175.870 176.300 -0.016 0.000 1.391 12 R CA -0.219 55.871 56.100 -0.016 0.000 1.027 12 R CB -0.028 30.264 30.300 -0.013 0.000 1.099 12 R HN 0.318 nan 8.270 nan 0.000 0.525 13 R N 2.964 123.454 120.500 -0.017 0.000 2.351 13 R HA 0.082 4.422 4.340 -0.000 0.000 0.321 13 R C -0.444 175.848 176.300 -0.014 0.000 1.182 13 R CA -0.075 56.016 56.100 -0.016 0.000 1.011 13 R CB 0.090 30.379 30.300 -0.018 0.000 1.048 13 R HN 0.333 nan 8.270 nan 0.000 0.490 14 R N 3.431 123.924 120.500 -0.012 0.000 4.071 14 R HA 0.123 4.463 4.340 -0.000 0.000 0.220 14 R C 0.133 176.427 176.300 -0.009 0.000 1.614 14 R CA -0.300 55.794 56.100 -0.010 0.000 1.505 14 R CB -0.098 30.197 30.300 -0.009 0.000 1.384 14 R HN 0.657 nan 8.270 nan 0.000 0.758 15 L N 0.781 121.998 121.223 -0.010 0.000 3.470 15 L HA -0.397 3.943 4.340 -0.000 0.000 0.128 15 L C 0.157 177.022 176.870 -0.008 0.000 4.405 15 L CA 2.411 57.246 54.840 -0.009 0.000 0.603 15 L CB -0.700 41.354 42.059 -0.008 0.000 3.528 15 L HN 0.575 nan 8.230 nan 0.000 0.821 16 K N 1.273 121.669 120.400 -0.008 0.000 2.408 16 K HA 0.089 4.409 4.320 -0.000 0.000 0.231 16 K C -0.085 176.510 176.600 -0.008 0.000 1.261 16 K CA -0.022 56.261 56.287 -0.007 0.000 1.193 16 K CB -0.277 32.219 32.500 -0.007 0.000 1.431 16 K HN 0.276 nan 8.250 nan 0.000 0.243 17 K N 1.745 122.140 120.400 -0.009 0.000 2.095 17 K HA 0.068 4.388 4.320 -0.000 0.000 0.258 17 K C -1.012 175.583 176.600 -0.009 0.000 1.120 17 K CA -0.069 56.212 56.287 -0.010 0.000 1.026 17 K CB 0.536 33.029 32.500 -0.011 0.000 1.256 17 K HN 0.385 nan 8.250 nan 0.000 0.360 18 V N 4.418 124.327 119.914 -0.008 0.000 2.637 18 V HA 0.321 4.441 4.120 -0.000 0.000 0.274 18 V C -1.021 175.069 176.094 -0.007 0.000 1.004 18 V CA -0.113 62.183 62.300 -0.007 0.000 0.894 18 V CB 1.055 32.874 31.823 -0.006 0.000 1.046 18 V HN 0.837 nan 8.190 nan 0.000 0.467 19 E N 3.599 123.795 120.200 -0.007 0.000 2.108 19 E HA -0.012 4.338 4.350 -0.000 0.000 0.135 19 E C -0.467 176.128 176.600 -0.007 0.000 0.799 19 E CA -0.345 56.050 56.400 -0.007 0.000 1.327 19 E CB -0.540 29.155 29.700 -0.008 0.000 1.948 19 E HN 0.556 nan 8.360 nan 0.000 0.575 20 E N 4.045 124.241 120.200 -0.007 0.000 2.070 20 E HA -0.051 4.299 4.350 -0.000 0.000 0.249 20 E C 0.789 177.387 176.600 -0.005 0.000 1.247 20 E CA 0.609 57.005 56.400 -0.007 0.000 1.009 20 E CB -0.254 29.442 29.700 -0.006 0.000 1.093 20 E HN 0.431 nan 8.360 nan 0.000 0.443 21 E N 2.479 122.675 120.200 -0.006 0.000 2.504 21 E HA -0.135 4.215 4.350 -0.000 0.000 0.266 21 E C 0.538 177.137 176.600 -0.003 0.000 1.239 21 E CA 0.020 56.417 56.400 -0.005 0.000 1.064 21 E CB 0.559 30.255 29.700 -0.006 0.000 0.996 21 E HN 0.311 nan 8.360 nan 0.000 0.479 22 E N 1.014 121.212 120.200 -0.003 0.000 2.351 22 E HA 0.211 4.561 4.350 -0.000 0.000 0.255 22 E C -0.425 176.173 176.600 -0.004 0.000 1.188 22 E CA -0.614 55.785 56.400 -0.002 0.000 0.940 22 E CB 0.257 29.956 29.700 -0.002 0.000 1.094 22 E HN 0.436 nan 8.360 nan 0.000 0.474 23 N N -0.457 118.240 118.700 -0.006 0.000 2.443 23 N HA 0.563 5.303 4.740 -0.000 0.000 0.269 23 N C -1.173 174.327 175.510 -0.016 0.000 0.985 23 N CA -0.420 52.621 53.050 -0.014 0.000 0.921 23 N CB 1.767 40.245 38.487 -0.015 0.000 1.195 23 N HN 0.641 nan 8.380 nan 0.000 0.492 24 A N 0.582 123.390 122.820 -0.020 0.000 2.612 24 A HA 0.697 5.017 4.320 -0.000 0.000 0.293 24 A C -0.531 177.057 177.584 0.007 0.000 1.075 24 A CA -0.666 51.371 52.037 -0.001 0.000 0.680 24 A CB 0.834 19.838 19.000 0.008 0.000 1.279 24 A HN 0.516 nan 8.150 nan 0.000 0.411 25 A N 0.716 123.568 122.820 0.053 0.000 2.711 25 A HA 0.437 4.757 4.320 -0.000 0.000 0.242 25 A C 0.593 178.227 177.584 0.084 0.000 1.607 25 A CA 0.997 53.105 52.037 0.119 0.000 1.370 25 A CB -1.282 17.829 19.000 0.185 0.000 0.934 25 A HN 0.812 nan 8.150 nan 0.000 0.628 26 T N 0.400 114.976 114.554 0.037 0.000 3.258 26 T HA 0.294 4.644 4.350 -0.000 0.000 0.263 26 T C 0.785 175.479 174.700 -0.010 0.000 0.983 26 T CA -0.331 61.779 62.100 0.017 0.000 0.907 26 T CB -0.638 68.232 68.868 0.004 0.000 1.096 26 T HN 0.530 nan 8.240 nan 0.000 0.556 27 L N 0.232 121.457 121.223 0.005 0.000 4.269 27 L HA -0.253 4.087 4.340 -0.000 0.000 0.431 27 L C 0.443 177.247 176.870 -0.110 0.000 1.139 27 L CA 0.895 55.694 54.840 -0.068 0.000 0.982 27 L CB -1.410 40.538 42.059 -0.185 0.000 1.915 27 L HN 0.512 nan 8.230 nan 0.000 1.015 28 Q N 1.130 120.893 119.800 -0.061 0.000 2.503 28 Q HA 0.468 4.808 4.340 -0.000 0.000 0.227 28 Q C -0.148 175.832 176.000 -0.034 0.000 1.109 28 Q CA -0.163 55.613 55.803 -0.045 0.000 0.922 28 Q CB 0.843 29.564 28.738 -0.028 0.000 1.249 28 Q HN 0.397 nan 8.270 nan 0.000 0.530 29 L N 0.463 121.677 121.223 -0.014 0.000 2.360 29 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 29 L C 1.047 177.974 176.870 0.096 0.000 1.057 29 L CA -0.911 53.951 54.840 0.035 0.000 0.803 29 L CB 0.753 42.855 42.059 0.072 0.000 1.207 29 L HN 0.549 nan 8.230 nan 0.000 0.445 30 G N 0.611 109.498 108.800 0.145 0.000 2.341 30 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.231 30 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.231 30 G C 0.675 175.570 174.900 -0.008 0.000 1.206 30 G CA -0.128 45.018 45.100 0.078 0.000 0.865 30 G HN 0.884 nan 8.290 nan 0.000 0.515 31 Q N 0.734 120.502 119.800 -0.053 0.000 2.290 31 Q HA -0.231 4.109 4.340 -0.000 0.000 0.211 31 Q C 1.968 177.858 176.000 -0.184 0.000 0.991 31 Q CA 1.785 57.538 55.803 -0.083 0.000 0.893 31 Q CB -0.010 28.685 28.738 -0.071 0.000 0.913 31 Q HN 0.747 nan 8.270 nan 0.000 0.428 32 E N -0.464 119.516 120.200 -0.366 0.000 2.515 32 E HA -0.074 4.276 4.350 -0.000 0.000 0.201 32 E C -0.434 175.474 176.600 -1.153 0.000 1.071 32 E CA 0.558 56.518 56.400 -0.732 0.000 0.880 32 E CB 0.157 29.298 29.700 -0.931 0.000 0.828 32 E HN 0.303 nan 8.360 nan 0.000 0.540 33 F N -0.110 119.842 119.950 0.004 0.000 2.556 33 F HA 0.257 4.784 4.527 -0.000 0.000 0.384 33 F C 0.150 175.969 175.800 0.030 0.000 1.493 33 F CA -0.824 57.183 58.000 0.012 0.000 1.119 33 F CB 0.337 39.330 39.000 -0.011 0.000 1.280 33 F HN -0.242 nan 8.300 nan 0.000 0.525 34 Q N 0.503 120.358 119.800 0.092 0.000 2.443 34 Q HA 0.139 4.479 4.340 -0.000 0.000 0.232 34 Q C 1.248 177.329 176.000 0.134 0.000 1.026 34 Q CA -0.452 55.402 55.803 0.084 0.000 0.924 34 Q CB 1.346 30.103 28.738 0.032 0.000 1.256 34 Q HN 0.399 nan 8.270 nan 0.000 0.519 35 L N 1.184 122.490 121.223 0.138 0.000 2.201 35 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 35 L C 0.148 177.080 176.870 0.103 0.000 1.105 35 L CA 1.792 56.737 54.840 0.175 0.000 0.775 35 L CB 0.066 42.232 42.059 0.179 0.000 0.913 35 L HN 0.415 nan 8.230 nan 0.000 0.440 36 K N 1.533 121.974 120.400 0.068 0.000 2.319 36 K HA 0.187 4.507 4.320 -0.000 0.000 0.237 36 K C -0.280 176.339 176.600 0.032 0.000 1.113 36 K CA -0.170 56.142 56.287 0.042 0.000 1.072 36 K CB 0.182 32.699 32.500 0.029 0.000 1.734 36 K HN 0.428 nan 8.250 nan 0.000 0.429 37 Q N 1.221 121.041 119.800 0.034 0.000 2.207 37 Q HA 0.536 4.876 4.340 -0.000 0.000 0.237 37 Q C -0.449 175.552 176.000 0.002 0.000 0.998 37 Q CA -0.891 54.925 55.803 0.023 0.000 0.951 37 Q CB 1.159 29.918 28.738 0.035 0.000 1.213 37 Q HN 0.273 nan 8.270 nan 0.000 0.499 38 I N 1.554 122.122 120.570 -0.003 0.000 2.404 38 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 38 I C -0.541 175.439 176.117 -0.229 0.000 0.992 38 I CA -0.930 60.328 61.300 -0.071 0.000 1.149 38 I CB 1.668 39.675 38.000 0.012 0.000 1.315 38 I HN 0.713 nan 8.210 nan 0.000 0.446 39 N N 4.074 122.593 118.700 -0.302 0.000 2.513 39 N HA 0.056 4.796 4.740 -0.000 0.000 0.274 39 N C 1.490 176.524 175.510 -0.793 0.000 1.189 39 N CA -0.244 52.587 53.050 -0.365 0.000 0.975 39 N CB 0.688 39.048 38.487 -0.211 0.000 1.157 39 N HN 0.602 nan 8.380 nan 0.000 0.465 40 H N 2.040 120.639 119.070 -0.785 0.000 2.353 40 H HA -0.180 4.375 4.556 -0.000 0.000 0.298 40 H C 0.625 175.704 175.328 -0.416 0.000 1.103 40 H CA 1.852 57.384 56.048 -0.860 0.000 1.293 40 H CB -0.260 29.399 29.762 -0.170 0.000 1.372 40 H HN 0.717 nan 8.280 nan 0.000 0.501 41 Q N 0.595 119.660 119.800 -1.225 0.000 2.443 41 Q HA -0.025 4.315 4.340 -0.000 0.000 0.213 41 Q C 1.414 177.210 176.000 -0.339 0.000 0.982 41 Q CA 0.984 56.341 55.803 -0.745 0.000 0.894 41 Q CB -0.005 28.380 28.738 -0.588 0.000 0.947 41 Q HN 0.892 nan 8.270 nan 0.000 0.480 42 G N 0.164 108.750 108.800 -0.356 0.000 2.176 42 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.232 42 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.232 42 G C -0.100 174.719 174.900 -0.135 0.000 0.986 42 G CA 0.090 45.099 45.100 -0.153 0.000 0.643 42 G HN 0.372 nan 8.290 nan 0.000 0.522 43 E N 0.548 120.639 120.200 -0.182 0.000 2.405 43 E HA 0.506 4.856 4.350 -0.000 0.000 0.253 43 E C 0.361 176.896 176.600 -0.108 0.000 1.257 43 E CA -0.325 56.004 56.400 -0.119 0.000 0.960 43 E CB 0.689 30.320 29.700 -0.116 0.000 1.077 43 E HN 0.577 nan 8.360 nan 0.000 0.512 44 E N 0.509 120.670 120.200 -0.065 0.000 2.267 44 E HA 0.393 4.743 4.350 -0.000 0.000 0.258 44 E C -0.491 176.084 176.600 -0.041 0.000 1.074 44 E CA -0.502 55.872 56.400 -0.044 0.000 0.915 44 E CB 1.314 31.002 29.700 -0.021 0.000 1.186 44 E HN 0.329 nan 8.360 nan 0.000 0.439 45 E N 0.414 120.601 120.200 -0.021 0.000 2.472 45 E HA 0.045 4.395 4.350 -0.000 0.000 0.290 45 E C -1.472 175.134 176.600 0.010 0.000 1.059 45 E CA -0.284 56.109 56.400 -0.012 0.000 0.861 45 E CB 1.400 31.085 29.700 -0.024 0.000 1.213 45 E HN 0.412 nan 8.360 nan 0.000 0.425 46 E N 2.561 122.770 120.200 0.016 0.000 2.415 46 E HA 0.033 4.383 4.350 -0.000 0.000 0.262 46 E C 0.336 176.959 176.600 0.039 0.000 1.038 46 E CA -0.319 56.100 56.400 0.032 0.000 0.921 46 E CB 0.651 30.365 29.700 0.023 0.000 0.950 46 E HN 0.305 nan 8.360 nan 0.000 0.438 47 L N 2.983 124.244 121.223 0.063 0.000 2.477 47 L HA -0.058 4.282 4.340 -0.000 0.000 0.289 47 L C -0.135 176.762 176.870 0.045 0.000 1.279 47 L CA 0.869 55.759 54.840 0.082 0.000 0.825 47 L CB 0.255 42.384 42.059 0.117 0.000 1.085 47 L HN 0.500 nan 8.230 nan 0.000 0.548 48 I N 3.172 123.775 120.570 0.054 0.000 2.437 48 I HA 0.243 4.413 4.170 -0.000 0.000 0.279 48 I C 0.175 176.303 176.117 0.017 0.000 1.028 48 I CA -0.550 60.766 61.300 0.027 0.000 1.142 48 I CB 0.733 38.752 38.000 0.032 0.000 1.266 48 I HN 0.608 nan 8.210 nan 0.000 0.461 49 A N 8.074 130.892 122.820 -0.003 0.000 2.279 49 A HA 0.638 4.958 4.320 -0.000 0.000 0.306 49 A C -0.337 177.245 177.584 -0.004 0.000 1.300 49 A CA -0.345 51.694 52.037 0.002 0.000 0.925 49 A CB 0.367 19.352 19.000 -0.024 0.000 1.152 49 A HN 0.670 nan 8.150 nan 0.000 0.544 50 L N 3.550 124.778 121.223 0.010 0.000 2.287 50 L HA 0.278 4.618 4.340 -0.000 0.000 0.287 50 L C -0.280 176.599 176.870 0.015 0.000 1.022 50 L CA -0.808 54.036 54.840 0.007 0.000 0.814 50 L CB 1.421 43.489 42.059 0.014 0.000 1.217 50 L HN 0.951 nan 8.230 nan 0.000 0.420 51 N N 3.953 122.657 118.700 0.007 0.000 2.518 51 N HA 0.405 5.145 4.740 -0.000 0.000 0.283 51 N C -0.160 175.388 175.510 0.063 0.000 1.119 51 N CA -0.692 52.372 53.050 0.023 0.000 0.983 51 N CB 0.866 39.360 38.487 0.012 0.000 1.139 51 N HN 0.378 nan 8.380 nan 0.000 0.465 52 L N 0.631 121.907 121.223 0.088 0.000 2.484 52 L HA -0.207 4.133 4.340 -0.000 0.000 0.297 52 L C 1.363 178.312 176.870 0.132 0.000 1.292 52 L CA 1.102 56.010 54.840 0.112 0.000 0.827 52 L CB -0.151 41.972 42.059 0.107 0.000 1.077 52 L HN 1.119 nan 8.230 nan 0.000 0.560 53 S N -2.172 113.609 115.700 0.135 0.000 2.489 53 S HA -0.399 4.071 4.470 -0.000 0.000 0.243 53 S C 1.210 175.900 174.600 0.149 0.000 1.283 53 S CA 1.702 60.007 58.200 0.174 0.000 1.635 53 S CB -1.291 62.075 63.200 0.278 0.000 2.140 53 S HN 0.941 nan 8.310 nan 0.000 0.658 54 E N 1.336 121.595 120.200 0.099 0.000 2.307 54 E HA 0.403 4.753 4.350 -0.000 0.000 0.195 54 E C 2.083 178.704 176.600 0.034 0.000 0.975 54 E CA 0.551 56.971 56.400 0.033 0.000 0.878 54 E CB -0.274 29.418 29.700 -0.014 0.000 0.845 54 E HN 0.796 nan 8.360 nan 0.000 0.488 55 A N 1.539 124.390 122.820 0.051 0.000 1.903 55 A HA -0.035 4.285 4.320 -0.000 0.000 0.213 55 A C 2.176 179.791 177.584 0.051 0.000 1.185 55 A CA 0.884 52.948 52.037 0.045 0.000 0.628 55 A CB -0.418 18.614 19.000 0.053 0.000 0.830 55 A HN 0.172 nan 8.150 nan 0.000 0.446 56 R N -0.164 120.378 120.500 0.070 0.000 2.154 56 R HA -0.137 4.203 4.340 -0.000 0.000 0.248 56 R C 1.597 177.928 176.300 0.051 0.000 1.155 56 R CA 1.640 57.782 56.100 0.069 0.000 0.979 56 R CB -0.348 30.004 30.300 0.087 0.000 0.869 56 R HN 0.550 nan 8.270 nan 0.000 0.452 57 L N -0.568 120.684 121.223 0.048 0.000 2.162 57 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 57 L C 2.305 179.187 176.870 0.020 0.000 1.086 57 L CA 0.317 55.177 54.840 0.033 0.000 0.778 57 L CB -0.137 41.941 42.059 0.032 0.000 0.928 57 L HN 0.033 nan 8.230 nan 0.000 0.446 58 V N 0.371 120.296 119.914 0.018 0.000 2.270 58 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 58 V C 2.355 178.454 176.094 0.008 0.000 1.043 58 V CA 1.753 64.060 62.300 0.010 0.000 1.014 58 V CB -0.278 31.551 31.823 0.010 0.000 0.645 58 V HN 0.257 nan 8.190 nan 0.000 0.447 59 I N -0.018 120.560 120.570 0.012 0.000 2.069 59 I HA -0.337 3.833 4.170 -0.000 0.000 0.237 59 I C 2.680 178.798 176.117 0.001 0.000 1.053 59 I CA 2.298 63.602 61.300 0.007 0.000 1.311 59 I CB -0.513 37.495 38.000 0.014 0.000 1.030 59 I HN 0.306 nan 8.210 nan 0.000 0.398 60 K N 1.073 121.478 120.400 0.008 0.000 2.034 60 K HA -0.322 3.998 4.320 -0.000 0.000 0.214 60 K C 2.084 178.682 176.600 -0.003 0.000 1.051 60 K CA 2.322 58.611 56.287 0.003 0.000 0.931 60 K CB -0.331 32.177 32.500 0.012 0.000 0.715 60 K HN 0.315 nan 8.250 nan 0.000 0.446 61 E N -0.622 119.579 120.200 0.001 0.000 2.219 61 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 61 E C 1.493 178.088 176.600 -0.007 0.000 0.998 61 E CA 1.213 57.612 56.400 -0.001 0.000 0.818 61 E CB -0.034 29.667 29.700 0.002 0.000 0.741 61 E HN 0.502 nan 8.360 nan 0.000 0.477 62 A N 0.452 123.265 122.820 -0.012 0.000 1.942 62 A HA 0.048 4.368 4.320 -0.000 0.000 0.209 62 A C 2.030 179.591 177.584 -0.038 0.000 1.214 62 A CA -0.094 51.931 52.037 -0.020 0.000 0.686 62 A CB -0.262 18.727 19.000 -0.018 0.000 0.871 62 A HN 0.269 nan 8.150 nan 0.000 0.460 63 L N 0.366 121.564 121.223 -0.042 0.000 2.189 63 L HA -0.151 4.189 4.340 -0.000 0.000 0.214 63 L C 2.349 179.178 176.870 -0.068 0.000 1.097 63 L CA 1.430 56.230 54.840 -0.067 0.000 0.764 63 L CB -0.673 41.356 42.059 -0.050 0.000 0.900 63 L HN 0.268 nan 8.230 nan 0.000 0.436 64 V N -0.479 119.411 119.914 -0.039 0.000 2.284 64 V HA -0.191 3.929 4.120 -0.000 0.000 0.236 64 V C 2.065 178.146 176.094 -0.022 0.000 1.044 64 V CA 1.060 63.343 62.300 -0.027 0.000 1.019 64 V CB -0.369 31.447 31.823 -0.012 0.000 0.657 64 V HN 0.330 nan 8.190 nan 0.000 0.465 65 E N -0.393 119.800 120.200 -0.012 0.000 2.492 65 E HA -0.244 4.106 4.350 -0.000 0.000 0.204 65 E C 2.132 178.734 176.600 0.003 0.000 1.073 65 E CA 0.517 56.918 56.400 0.001 0.000 0.887 65 E CB -0.055 29.648 29.700 0.004 0.000 0.813 65 E HN 0.347 nan 8.360 nan 0.000 0.562 66 R N 0.509 120.991 120.500 -0.031 0.000 2.074 66 R HA 0.013 4.353 4.340 -0.000 0.000 0.218 66 R C 2.330 178.607 176.300 -0.038 0.000 1.137 66 R CA 0.358 56.420 56.100 -0.062 0.000 0.998 66 R CB -0.024 30.164 30.300 -0.187 0.000 0.895 66 R HN -0.037 nan 8.270 nan 0.000 0.442 67 R N 0.791 121.245 120.500 -0.076 0.000 2.133 67 R HA -0.195 4.145 4.340 -0.000 0.000 0.247 67 R C 2.108 178.471 176.300 0.104 0.000 1.151 67 R CA 1.849 57.950 56.100 0.002 0.000 0.971 67 R CB -0.116 30.178 30.300 -0.010 0.000 0.866 67 R HN 0.262 nan 8.270 nan 0.000 0.447 68 R N -0.318 120.223 120.500 0.069 0.000 2.075 68 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 68 R C 2.139 178.501 176.300 0.104 0.000 1.140 68 R CA 1.527 57.671 56.100 0.073 0.000 0.928 68 R CB -0.420 29.906 30.300 0.044 0.000 0.834 68 R HN 0.214 nan 8.270 nan 0.000 0.429 69 A N -0.182 122.708 122.820 0.117 0.000 2.255 69 A HA -0.063 4.257 4.320 -0.000 0.000 0.206 69 A C 1.119 178.827 177.584 0.207 0.000 1.193 69 A CA 0.616 52.729 52.037 0.127 0.000 0.794 69 A CB -0.332 18.734 19.000 0.110 0.000 0.794 69 A HN 0.262 nan 8.150 nan 0.000 0.481 70 F N -0.725 119.226 119.950 0.003 0.000 2.695 70 F HA 0.299 4.826 4.527 -0.000 0.000 0.303 70 F C 1.562 177.364 175.800 0.003 0.000 1.091 70 F CA 0.453 58.455 58.000 0.003 0.000 1.300 70 F CB 0.440 39.443 39.000 0.004 0.000 1.071 70 F HN 0.119 nan 8.300 nan 0.000 0.578 71 K N -1.209 119.261 120.400 0.116 0.000 2.481 71 K HA 0.195 4.515 4.320 -0.000 0.000 0.210 71 K C 1.708 178.322 176.600 0.023 0.000 1.161 71 K CA -0.077 56.242 56.287 0.054 0.000 1.023 71 K CB 0.736 33.276 32.500 0.068 0.000 0.971 71 K HN 0.073 nan 8.250 nan 0.000 0.577 72 R N 0.603 121.118 120.500 0.025 0.000 2.115 72 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 72 R C 2.106 178.401 176.300 -0.009 0.000 1.100 72 R CA 1.721 57.829 56.100 0.012 0.000 0.980 72 R CB 0.022 30.332 30.300 0.018 0.000 0.875 72 R HN 0.068 nan 8.270 nan 0.000 0.445 73 S N -0.374 115.309 115.700 -0.029 0.000 2.517 73 S HA -0.026 4.444 4.470 -0.000 0.000 0.214 73 S C 1.841 176.396 174.600 -0.075 0.000 0.991 73 S CA -0.076 58.088 58.200 -0.060 0.000 0.906 73 S CB 0.458 63.600 63.200 -0.096 0.000 0.789 73 S HN 0.060 nan 8.310 nan 0.000 0.513 74 Q N 2.314 122.077 119.800 -0.062 0.000 2.084 74 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 74 Q C 1.873 177.851 176.000 -0.035 0.000 0.978 74 Q CA 1.784 57.554 55.803 -0.055 0.000 0.844 74 Q CB -0.419 28.308 28.738 -0.019 0.000 0.898 74 Q HN 0.637 nan 8.270 nan 0.000 0.426 75 K N -0.282 120.104 120.400 -0.022 0.000 2.063 75 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 75 K C 0.925 177.512 176.600 -0.021 0.000 1.048 75 K CA 1.192 57.469 56.287 -0.016 0.000 0.928 75 K CB 0.023 32.517 32.500 -0.010 0.000 0.713 75 K HN 0.051 nan 8.250 nan 0.000 0.442 119 R N 1.581 121.861 120.500 -0.367 0.000 3.852 119 R HA -0.359 3.981 4.340 -0.000 0.000 0.396 119 R C 1.279 177.499 176.300 -0.134 0.000 0.269 119 R CA 2.686 58.592 56.100 -0.323 0.000 1.262 119 R CB -1.174 28.875 30.300 -0.419 0.000 0.922 119 R HN 0.502 nan 8.270 nan 0.000 0.581 120 E N 0.400 120.540 120.200 -0.100 0.000 2.331 120 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 120 E C 1.583 178.155 176.600 -0.047 0.000 1.008 120 E CA 1.437 57.806 56.400 -0.051 0.000 0.843 120 E CB 0.028 29.704 29.700 -0.039 0.000 0.761 120 E HN 0.367 nan 8.360 nan 0.000 0.507 121 K N -0.010 120.351 120.400 -0.066 0.000 2.228 121 K HA -0.091 4.229 4.320 -0.000 0.000 0.202 121 K C 1.827 178.403 176.600 -0.040 0.000 1.051 121 K CA 0.669 56.925 56.287 -0.051 0.000 0.960 121 K CB 0.114 32.579 32.500 -0.060 0.000 0.743 121 K HN 0.070 nan 8.250 nan 0.000 0.458 122 E N 0.716 120.888 120.200 -0.047 0.000 2.435 122 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 122 E C 1.705 178.299 176.600 -0.009 0.000 1.029 122 E CA 0.010 56.393 56.400 -0.027 0.000 0.865 122 E CB 0.259 29.941 29.700 -0.030 0.000 0.833 122 E HN 0.205 nan 8.360 nan 0.000 0.510 123 L N 0.504 121.722 121.223 -0.008 0.000 2.056 123 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 123 L C 2.537 179.410 176.870 0.005 0.000 1.078 123 L CA 1.240 56.084 54.840 0.007 0.000 0.749 123 L CB -0.304 41.761 42.059 0.010 0.000 0.901 123 L HN 0.204 nan 8.230 nan 0.000 0.433 124 E N 0.108 120.307 120.200 -0.002 0.000 2.072 124 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 124 E C 2.306 178.905 176.600 -0.002 0.000 0.982 124 E CA 1.319 57.718 56.400 -0.002 0.000 0.803 124 E CB 0.132 29.829 29.700 -0.005 0.000 0.755 124 E HN 0.459 nan 8.360 nan 0.000 0.453 125 S N 0.301 115.998 115.700 -0.005 0.000 2.400 125 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 125 S C 1.988 176.586 174.600 -0.002 0.000 1.025 125 S CA 0.858 59.055 58.200 -0.005 0.000 0.993 125 S CB -0.308 62.887 63.200 -0.009 0.000 0.808 125 S HN 0.282 nan 8.310 nan 0.000 0.478 126 I N 1.520 122.091 120.570 0.001 0.000 2.339 126 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 126 I C 1.968 178.087 176.117 0.003 0.000 1.096 126 I CA 1.009 62.311 61.300 0.004 0.000 1.408 126 I CB -0.310 37.697 38.000 0.012 0.000 1.092 126 I HN 0.169 nan 8.210 nan 0.000 0.423 127 D N 0.590 120.994 120.400 0.006 0.000 2.191 127 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 127 D C 2.198 178.499 176.300 0.002 0.000 1.003 127 D CA 1.198 55.202 54.000 0.006 0.000 0.867 127 D CB -0.221 40.584 40.800 0.008 0.000 0.926 127 D HN 0.149 nan 8.370 nan 0.000 0.450 128 V N 0.536 120.450 119.914 0.000 0.000 2.283 128 V HA -0.171 3.949 4.120 -0.000 0.000 0.243 128 V C 2.386 178.476 176.094 -0.007 0.000 1.039 128 V CA 0.842 63.141 62.300 -0.001 0.000 1.016 128 V CB -0.421 31.403 31.823 0.001 0.000 0.650 128 V HN 0.155 nan 8.190 nan 0.000 0.449 129 L N -0.351 120.866 121.223 -0.011 0.000 2.197 129 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 129 L C 2.013 178.861 176.870 -0.037 0.000 1.095 129 L CA 1.878 56.704 54.840 -0.023 0.000 0.764 129 L CB -0.544 41.502 42.059 -0.021 0.000 0.897 129 L HN 0.220 nan 8.230 nan 0.000 0.436 130 L N -0.982 120.226 121.223 -0.025 0.000 2.022 130 L HA -0.107 4.233 4.340 -0.000 0.000 0.204 130 L C 1.688 178.542 176.870 -0.026 0.000 1.076 130 L CA 0.863 55.686 54.840 -0.029 0.000 0.749 130 L CB -0.602 41.449 42.059 -0.014 0.000 0.903 130 L HN 0.159 nan 8.230 nan 0.000 0.439 131 E N 0.510 120.704 120.200 -0.010 0.000 2.431 131 E HA -0.159 4.191 4.350 -0.000 0.000 0.208 131 E C 0.813 177.416 176.600 0.005 0.000 1.299 131 E CA 0.154 56.554 56.400 0.001 0.000 1.080 131 E CB -0.005 29.699 29.700 0.007 0.000 1.114 131 E HN 0.545 nan 8.360 nan 0.000 0.489 132 Q N -1.854 117.940 119.800 -0.011 0.000 2.451 132 Q HA -0.005 4.335 4.340 -0.000 0.000 0.216 132 Q C 1.498 177.463 176.000 -0.059 0.000 0.746 132 Q CA 0.879 56.682 55.803 -0.000 0.000 0.940 132 Q CB 0.760 29.498 28.738 0.000 0.000 1.311 132 Q HN 0.319 nan 8.270 nan 0.000 0.481 133 T N -1.516 112.946 114.554 -0.153 0.000 3.084 133 T HA 0.277 4.627 4.350 -0.000 0.000 0.270 133 T C 0.645 175.185 174.700 -0.268 0.000 1.008 133 T CA -0.092 61.789 62.100 -0.365 0.000 0.900 133 T CB 0.557 69.188 68.868 -0.395 0.000 1.084 133 T HN -0.110 nan 8.240 nan 0.000 0.538 134 T N 0.494 114.971 114.554 -0.128 0.000 2.889 134 T HA 0.600 4.950 4.350 -0.000 0.000 0.278 134 T C 1.439 176.120 174.700 -0.032 0.000 0.995 134 T CA -0.203 61.852 62.100 -0.075 0.000 0.966 134 T CB 1.216 70.056 68.868 -0.046 0.000 1.237 134 T HN 0.171 nan 8.240 nan 0.000 0.591 135 G N -1.304 107.488 108.800 -0.013 0.000 3.042 135 G HA2 0.376 4.336 3.960 -0.000 0.000 0.212 135 G HA3 0.376 4.336 3.960 -0.000 0.000 0.212 135 G C 1.271 176.176 174.900 0.010 0.000 1.166 135 G CA 0.464 45.568 45.100 0.008 0.000 0.767 135 G HN 1.203 nan 8.290 nan 0.000 0.546 136 G N 1.410 110.212 108.800 0.003 0.000 2.530 136 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.247 136 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.247 136 G C 1.152 176.057 174.900 0.007 0.000 1.067 136 G CA 0.954 46.058 45.100 0.006 0.000 0.650 136 G HN 0.829 nan 8.290 nan 0.000 0.531 137 N N 0.263 118.968 118.700 0.008 0.000 2.276 137 N HA 0.093 4.833 4.740 -0.000 0.000 0.212 137 N C 0.605 176.118 175.510 0.004 0.000 1.127 137 N CA 0.049 53.103 53.050 0.007 0.000 0.834 137 N CB 0.098 38.590 38.487 0.009 0.000 1.014 137 N HN 0.310 nan 8.380 nan 0.000 0.491 138 N N 2.329 121.030 118.700 0.002 0.000 2.994 138 N HA 0.011 4.751 4.740 -0.000 0.000 0.306 138 N C 0.724 176.234 175.510 -0.001 0.000 1.348 138 N CA -0.132 52.917 53.050 -0.001 0.000 1.109 138 N CB 0.465 38.949 38.487 -0.004 0.000 1.415 138 N HN 0.294 nan 8.380 nan 0.000 0.529 139 K N -0.734 119.666 120.400 0.001 0.000 2.366 139 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 139 K C 0.832 177.431 176.600 -0.001 0.000 1.045 139 K CA 1.396 57.684 56.287 0.002 0.000 0.934 139 K CB 0.171 32.673 32.500 0.003 0.000 0.746 139 K HN 0.091 nan 8.250 nan 0.000 0.470 140 D N 0.520 120.916 120.400 -0.007 0.000 2.091 140 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 140 D C 1.769 178.062 176.300 -0.011 0.000 0.980 140 D CA 0.921 54.912 54.000 -0.015 0.000 0.831 140 D CB -0.320 40.468 40.800 -0.020 0.000 0.987 140 D HN 0.134 nan 8.370 nan 0.000 0.460 141 L N 1.653 122.872 121.223 -0.006 0.000 2.042 141 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 141 L C 2.079 178.954 176.870 0.010 0.000 1.076 141 L CA 1.690 56.529 54.840 -0.001 0.000 0.749 141 L CB -0.446 41.610 42.059 -0.005 0.000 0.893 141 L HN -0.075 nan 8.230 nan 0.000 0.432 142 K N -0.654 119.752 120.400 0.010 0.000 1.977 142 K HA -0.208 4.112 4.320 -0.000 0.000 0.218 142 K C 1.855 178.475 176.600 0.033 0.000 1.051 142 K CA 1.807 58.106 56.287 0.019 0.000 0.953 142 K CB -0.407 32.104 32.500 0.017 0.000 0.727 142 K HN 0.384 nan 8.250 nan 0.000 0.445 143 N N 0.285 119.001 118.700 0.028 0.000 2.348 143 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 143 N C 1.583 177.124 175.510 0.051 0.000 1.019 143 N CA 1.334 54.408 53.050 0.039 0.000 0.880 143 N CB -0.231 38.264 38.487 0.014 0.000 0.965 143 N HN 0.259 nan 8.380 nan 0.000 0.437 144 T N 0.819 115.390 114.554 0.029 0.000 2.985 144 T HA 0.065 4.415 4.350 -0.000 0.000 0.266 144 T C 1.881 176.641 174.700 0.101 0.000 1.076 144 T CA 0.574 62.696 62.100 0.036 0.000 1.135 144 T CB 0.123 68.993 68.868 0.003 0.000 0.890 144 T HN 0.107 nan 8.240 nan 0.000 0.480 145 M N 1.110 120.759 119.600 0.082 0.000 2.287 145 M HA 0.126 4.606 4.480 -0.000 0.000 0.266 145 M C 2.181 178.550 176.300 0.115 0.000 1.079 145 M CA 0.977 56.330 55.300 0.088 0.000 1.146 145 M CB -1.058 31.574 32.600 0.054 0.000 1.374 145 M HN 0.301 nan 8.290 nan 0.000 0.435 146 Q N -0.600 119.273 119.800 0.122 0.000 1.921 146 Q HA -0.241 4.099 4.340 -0.000 0.000 0.208 146 Q C 2.081 178.208 176.000 0.212 0.000 0.994 146 Q CA 2.212 58.102 55.803 0.144 0.000 0.857 146 Q CB -0.796 28.026 28.738 0.141 0.000 0.925 146 Q HN 0.472 nan 8.270 nan 0.000 0.421 147 Y N 1.431 121.789 120.300 0.096 0.000 1.997 147 Y HA -0.345 4.205 4.550 0.000 0.000 0.265 147 Y C 2.135 178.098 175.900 0.105 0.000 1.193 147 Y CA 1.951 60.089 58.100 0.063 0.000 1.106 147 Y CB -0.585 37.785 38.460 -0.149 0.000 0.940 147 Y HN 0.132 nan 8.280 nan 0.000 0.494 148 L N -0.756 120.652 121.223 0.308 0.000 2.137 148 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 148 L C 2.386 179.325 176.870 0.115 0.000 1.085 148 L CA 2.255 57.210 54.840 0.190 0.000 0.760 148 L CB -0.537 41.627 42.059 0.176 0.000 0.893 148 L HN 0.435 nan 8.230 nan 0.000 0.434 149 T N -1.568 113.061 114.554 0.125 0.000 3.065 149 T HA -0.009 4.341 4.350 -0.000 0.000 0.252 149 T C 1.536 176.314 174.700 0.129 0.000 1.099 149 T CA 0.325 62.492 62.100 0.111 0.000 1.063 149 T CB 0.056 68.976 68.868 0.087 0.000 0.948 149 T HN 0.331 nan 8.240 nan 0.000 0.506 150 N N 0.339 119.132 118.700 0.156 0.000 2.333 150 N HA 0.094 4.834 4.740 -0.000 0.000 0.183 150 N C 0.967 176.481 175.510 0.007 0.000 1.030 150 N CA 0.893 54.011 53.050 0.112 0.000 0.867 150 N CB -0.182 38.373 38.487 0.114 0.000 1.027 150 N HN 0.344 nan 8.380 nan 0.000 0.435 151 F N 2.240 122.032 119.950 -0.264 0.000 2.802 151 F HA 0.131 4.658 4.527 -0.000 0.000 0.300 151 F C 1.234 176.900 175.800 -0.222 0.000 1.168 151 F CA -0.475 57.339 58.000 -0.309 0.000 1.433 151 F CB -0.966 37.718 39.000 -0.528 0.000 1.115 151 F HN -0.193 nan 8.300 nan 0.000 0.582 152 S N 0.441 116.170 115.700 0.048 0.000 2.569 152 S HA 0.075 4.545 4.470 -0.000 0.000 0.274 152 S C 1.167 175.730 174.600 -0.061 0.000 1.353 152 S CA -0.522 57.707 58.200 0.049 0.000 1.023 152 S CB 1.112 64.376 63.200 0.106 0.000 0.876 152 S HN 0.444 nan 8.310 nan 0.000 0.540 153 R N -0.258 120.185 120.500 -0.094 0.000 2.476 153 R HA 0.365 4.705 4.340 -0.000 0.000 0.276 153 R C -1.237 174.415 176.300 -1.079 0.000 0.941 153 R CA 0.025 55.792 56.100 -0.554 0.000 1.088 153 R CB 0.300 30.222 30.300 -0.630 0.000 1.216 153 R HN 0.665 nan 8.270 nan 0.000 0.533 154 F N -1.965 118.011 119.950 0.044 0.000 2.654 154 F HA 0.382 4.909 4.527 -0.000 0.000 0.308 154 F C 0.715 176.552 175.800 0.062 0.000 1.108 154 F CA -0.963 57.066 58.000 0.048 0.000 0.957 154 F CB 1.449 40.464 39.000 0.024 0.000 1.309 154 F HN -0.344 nan 8.300 nan 0.000 0.446 155 R N -0.320 120.312 120.500 0.219 0.000 2.342 155 R HA 0.201 4.541 4.340 -0.000 0.000 0.204 155 R C -0.651 175.711 176.300 0.104 0.000 0.882 155 R CA 0.179 56.358 56.100 0.131 0.000 1.041 155 R CB 0.430 30.778 30.300 0.080 0.000 1.188 155 R HN 0.601 nan 8.270 nan 0.000 0.598 156 D N 0.798 121.269 120.400 0.117 0.000 2.177 156 D HA 0.015 4.655 4.640 -0.000 0.000 0.247 156 D C -0.205 176.126 176.300 0.052 0.000 1.063 156 D CA -0.048 53.995 54.000 0.072 0.000 0.867 156 D CB 2.221 43.059 40.800 0.063 0.000 1.168 156 D HN 0.016 nan 8.370 nan 0.000 0.445 157 Q N 1.537 121.354 119.800 0.028 0.000 2.515 157 Q HA -0.068 4.272 4.340 -0.000 0.000 0.214 157 Q C 0.712 176.708 176.000 -0.007 0.000 0.971 157 Q CA 1.150 56.957 55.803 0.006 0.000 0.952 157 Q CB 0.218 28.959 28.738 0.005 0.000 0.999 157 Q HN 0.488 nan 8.270 nan 0.000 0.524 158 E N -2.006 118.195 120.200 0.002 0.000 2.206 158 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 158 E C 1.715 178.306 176.600 -0.015 0.000 0.935 158 E CA 1.081 57.478 56.400 -0.005 0.000 0.875 158 E CB 0.278 29.982 29.700 0.008 0.000 0.841 158 E HN 0.513 nan 8.360 nan 0.000 0.477 159 T N 0.081 114.641 114.554 0.010 0.000 2.674 159 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 159 T C 2.161 176.775 174.700 -0.144 0.000 1.039 159 T CA 1.140 63.248 62.100 0.013 0.000 1.150 159 T CB -0.766 68.199 68.868 0.161 0.000 0.864 159 T HN -0.070 nan 8.240 nan 0.000 0.427 160 V N 2.134 121.941 119.914 -0.179 0.000 2.568 160 V HA -0.071 4.049 4.120 -0.000 0.000 0.253 160 V C 2.983 178.939 176.094 -0.231 0.000 1.072 160 V CA 1.732 63.833 62.300 -0.332 0.000 1.084 160 V CB -1.591 30.126 31.823 -0.176 0.000 0.676 160 V HN 0.722 nan 8.190 nan 0.000 0.469 161 G N -0.283 108.438 108.800 -0.131 0.000 2.414 161 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 161 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 161 G C 1.796 176.637 174.900 -0.098 0.000 1.188 161 G CA 0.973 46.017 45.100 -0.093 0.000 0.783 161 G HN 0.597 nan 8.290 nan 0.000 0.537 162 A N 0.190 122.956 122.820 -0.091 0.000 1.908 162 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 162 A C 2.619 180.141 177.584 -0.103 0.000 1.181 162 A CA 1.992 53.985 52.037 -0.073 0.000 0.627 162 A CB -0.821 18.152 19.000 -0.044 0.000 0.818 162 A HN 0.296 nan 8.150 nan 0.000 0.445 163 V N 0.549 120.354 119.914 -0.182 0.000 2.233 163 V HA -0.380 3.740 4.120 -0.000 0.000 0.252 163 V C 2.439 178.441 176.094 -0.153 0.000 1.063 163 V CA 2.438 64.602 62.300 -0.226 0.000 1.032 163 V CB -0.849 30.675 31.823 -0.499 0.000 0.645 163 V HN 0.604 nan 8.190 nan 0.000 0.446 164 I N -0.509 119.967 120.570 -0.156 0.000 2.076 164 I HA -0.342 3.828 4.170 -0.000 0.000 0.237 164 I C 2.752 178.826 176.117 -0.071 0.000 1.059 164 I CA 1.981 63.218 61.300 -0.105 0.000 1.317 164 I CB -0.737 37.205 38.000 -0.097 0.000 1.037 164 I HN 0.378 nan 8.210 nan 0.000 0.398 165 Q N 0.186 119.949 119.800 -0.063 0.000 2.217 165 Q HA -0.272 4.068 4.340 -0.000 0.000 0.209 165 Q C 2.125 178.103 176.000 -0.037 0.000 0.988 165 Q CA 1.617 57.394 55.803 -0.043 0.000 0.878 165 Q CB -0.324 28.392 28.738 -0.037 0.000 0.909 165 Q HN 0.407 nan 8.270 nan 0.000 0.424 166 L N 0.527 121.724 121.223 -0.043 0.000 1.938 166 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 166 L C 1.992 178.845 176.870 -0.029 0.000 1.085 166 L CA 1.601 56.422 54.840 -0.032 0.000 0.760 166 L CB -0.812 41.227 42.059 -0.032 0.000 0.888 166 L HN 0.181 nan 8.230 nan 0.000 0.433 167 L N -0.258 120.942 121.223 -0.037 0.000 2.263 167 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 167 L C 1.766 178.619 176.870 -0.028 0.000 1.111 167 L CA 1.091 55.911 54.840 -0.033 0.000 0.773 167 L CB -0.733 41.300 42.059 -0.044 0.000 0.906 167 L HN 0.329 nan 8.230 nan 0.000 0.439 168 K N 0.067 120.448 120.400 -0.031 0.000 2.665 168 K HA 0.035 4.355 4.320 -0.000 0.000 0.214 168 K C 1.220 177.811 176.600 -0.015 0.000 1.032 168 K CA 0.401 56.673 56.287 -0.024 0.000 1.198 168 K CB 0.096 32.579 32.500 -0.028 0.000 0.941 168 K HN 0.342 nan 8.250 nan 0.000 0.491 169 S N -2.333 113.360 115.700 -0.012 0.000 2.666 169 S HA 0.011 4.481 4.470 -0.000 0.000 0.239 169 S C 1.430 176.029 174.600 -0.002 0.000 1.031 169 S CA -0.385 57.811 58.200 -0.006 0.000 1.015 169 S CB 0.438 63.634 63.200 -0.007 0.000 0.981 169 S HN 0.071 nan 8.310 nan 0.000 0.547 170 T N 1.262 115.815 114.554 -0.002 0.000 2.904 170 T HA 0.317 4.667 4.350 -0.000 0.000 0.267 170 T C 1.830 176.537 174.700 0.012 0.000 1.059 170 T CA 1.010 63.112 62.100 0.004 0.000 1.137 170 T CB -0.820 68.049 68.868 0.002 0.000 0.879 170 T HN 1.020 nan 8.240 nan 0.000 0.467 171 G N 1.213 110.022 108.800 0.014 0.000 2.159 171 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.256 171 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.256 171 G C 0.128 175.052 174.900 0.040 0.000 0.977 171 G CA 0.043 45.158 45.100 0.024 0.000 0.652 171 G HN 0.519 nan 8.290 nan 0.000 0.531 172 L N 0.068 121.313 121.223 0.037 0.000 2.472 172 L HA 0.428 4.768 4.340 -0.000 0.000 0.260 172 L C 1.191 178.116 176.870 0.092 0.000 1.209 172 L CA -0.788 54.089 54.840 0.061 0.000 0.817 172 L CB 0.415 42.496 42.059 0.037 0.000 1.106 172 L HN 0.384 nan 8.230 nan 0.000 0.479 173 H N 2.347 121.441 119.070 0.040 0.000 2.646 173 H HA 0.139 4.695 4.556 -0.000 0.000 0.325 173 H C -1.978 173.395 175.328 0.075 0.000 1.075 173 H CA -1.422 54.663 56.048 0.062 0.000 1.421 173 H CB 1.211 31.023 29.762 0.083 0.000 1.461 173 H HN 0.217 nan 8.280 nan 0.000 0.525 174 P HA -0.302 nan 4.420 nan 0.000 0.222 174 P C 1.177 178.323 177.300 -0.256 0.000 1.157 174 P CA 1.675 64.560 63.100 -0.358 0.000 0.905 174 P CB -0.127 31.380 31.700 -0.323 0.000 0.792 175 F N 0.362 119.987 119.950 -0.541 0.000 2.171 175 F HA -0.176 4.351 4.527 0.000 0.000 0.300 175 F C 1.928 177.702 175.800 -0.043 0.000 1.090 175 F CA 1.538 59.446 58.000 -0.153 0.000 1.293 175 F CB -0.678 38.352 39.000 0.050 0.000 1.013 175 F HN -0.010 nan 8.300 nan 0.000 0.486 176 E N -0.347 119.799 120.200 -0.092 0.000 2.028 176 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 176 E C 1.864 178.367 176.600 -0.163 0.000 0.984 176 E CA 1.466 57.777 56.400 -0.149 0.000 0.800 176 E CB -0.462 29.245 29.700 0.010 0.000 0.758 176 E HN 0.180 nan 8.360 nan 0.000 0.448 177 V N 0.871 120.721 119.914 -0.108 0.000 3.467 177 V HA -0.170 3.950 4.120 -0.000 0.000 0.275 177 V C 1.219 177.248 176.094 -0.109 0.000 1.230 177 V CA 1.327 63.572 62.300 -0.091 0.000 1.196 177 V CB -1.327 30.451 31.823 -0.074 0.000 0.884 177 V HN 0.317 nan 8.190 nan 0.000 0.548 178 A N -1.272 121.449 122.820 -0.164 0.000 2.008 178 A HA 0.123 4.443 4.320 -0.000 0.000 0.201 178 A C 2.034 179.518 177.584 -0.165 0.000 1.794 178 A CA 0.040 51.988 52.037 -0.149 0.000 0.952 178 A CB -0.127 18.776 19.000 -0.162 0.000 1.147 178 A HN 0.318 nan 8.150 nan 0.000 0.589 179 Q N 0.522 120.142 119.800 -0.299 0.000 2.133 179 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 179 Q C 2.060 177.987 176.000 -0.120 0.000 0.991 179 Q CA 1.505 57.160 55.803 -0.247 0.000 0.867 179 Q CB -0.594 27.925 28.738 -0.365 0.000 0.911 179 Q HN 0.684 nan 8.270 nan 0.000 0.417 180 L N -0.552 120.608 121.223 -0.106 0.000 2.083 180 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 180 L C 2.253 179.119 176.870 -0.007 0.000 1.083 180 L CA 1.263 56.074 54.840 -0.049 0.000 0.752 180 L CB -0.692 41.340 42.059 -0.044 0.000 0.899 180 L HN 0.290 nan 8.230 nan 0.000 0.433 181 G N -1.244 107.551 108.800 -0.009 0.000 2.511 181 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 181 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 181 G C 1.348 176.327 174.900 0.131 0.000 1.133 181 G CA 0.780 45.914 45.100 0.055 0.000 0.792 181 G HN 0.491 nan 8.290 nan 0.000 0.539 182 S N -0.691 115.045 115.700 0.060 0.000 2.629 182 S HA 0.506 4.976 4.470 -0.000 0.000 0.236 182 S C 0.122 174.743 174.600 0.035 0.000 1.010 182 S CA -0.468 57.774 58.200 0.071 0.000 0.981 182 S CB 0.244 63.479 63.200 0.059 0.000 0.919 182 S HN 0.086 nan 8.310 nan 0.000 0.514 183 L N 2.194 123.426 121.223 0.015 0.000 2.376 183 L HA 0.696 5.036 4.340 -0.000 0.000 0.275 183 L C 0.041 176.908 176.870 -0.005 0.000 0.987 183 L CA -0.976 53.866 54.840 0.002 0.000 0.828 183 L CB 1.759 43.812 42.059 -0.011 0.000 1.249 183 L HN 0.208 nan 8.230 nan 0.000 0.409 184 A N 2.564 125.373 122.820 -0.019 0.000 2.520 184 A HA 0.407 4.727 4.320 -0.000 0.000 0.245 184 A C -0.323 177.249 177.584 -0.020 0.000 1.072 184 A CA 0.140 52.158 52.037 -0.031 0.000 0.761 184 A CB -0.096 18.872 19.000 -0.052 0.000 1.004 184 A HN 0.782 nan 8.150 nan 0.000 0.499 185 C N 2.014 121.304 119.300 -0.017 0.000 2.701 185 C HA 0.456 4.916 4.460 -0.000 0.000 0.336 185 C C 0.573 175.556 174.990 -0.012 0.000 1.123 185 C CA -0.716 58.294 59.018 -0.012 0.000 1.326 185 C CB 1.669 29.404 27.740 -0.008 0.000 1.833 185 C HN 0.974 nan 8.230 nan 0.000 0.473 186 D N 0.474 120.867 120.400 -0.012 0.000 2.431 186 D HA 0.079 4.719 4.640 -0.000 0.000 0.227 186 D C 0.588 176.883 176.300 -0.008 0.000 1.030 186 D CA 0.959 54.952 54.000 -0.012 0.000 0.897 186 D CB 0.720 41.512 40.800 -0.014 0.000 1.058 186 D HN 0.614 nan 8.370 nan 0.000 0.500 187 T N -0.345 114.205 114.554 -0.006 0.000 2.940 187 T HA 0.534 4.884 4.350 -0.000 0.000 0.288 187 T C 1.086 175.784 174.700 -0.003 0.000 1.045 187 T CA -0.515 61.583 62.100 -0.004 0.000 1.018 187 T CB 2.216 71.082 68.868 -0.003 0.000 1.151 187 T HN -0.112 nan 8.240 nan 0.000 0.529 188 A N 0.228 123.047 122.820 -0.001 0.000 2.015 188 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 188 A C 1.933 179.518 177.584 0.001 0.000 1.163 188 A CA 1.406 53.443 52.037 0.000 0.000 0.646 188 A CB -0.574 18.427 19.000 0.001 0.000 0.806 188 A HN 0.875 nan 8.150 nan 0.000 0.448 189 D N -0.405 119.995 120.400 0.001 0.000 2.091 189 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 189 D C 1.902 178.202 176.300 0.001 0.000 0.980 189 D CA 1.425 55.426 54.000 0.002 0.000 0.831 189 D CB -0.215 40.586 40.800 0.001 0.000 0.987 189 D HN 0.611 nan 8.370 nan 0.000 0.460 190 E N 0.022 120.222 120.200 -0.001 0.000 2.171 190 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 190 E C 1.696 178.295 176.600 -0.002 0.000 0.997 190 E CA 1.196 57.595 56.400 -0.001 0.000 0.810 190 E CB 0.025 29.722 29.700 -0.004 0.000 0.738 190 E HN 0.253 nan 8.360 nan 0.000 0.467 191 A N 1.531 124.350 122.820 -0.003 0.000 1.858 191 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 191 A C 1.716 179.298 177.584 -0.002 0.000 1.320 191 A CA 1.086 53.120 52.037 -0.005 0.000 0.601 191 A CB -0.370 18.627 19.000 -0.005 0.000 0.976 191 A HN 0.098 nan 8.150 nan 0.000 0.470 192 K N 0.169 120.570 120.400 0.001 0.000 2.641 192 K HA -0.096 4.224 4.320 -0.000 0.000 0.195 192 K C 0.866 177.471 176.600 0.009 0.000 1.041 192 K CA 1.309 57.600 56.287 0.006 0.000 0.937 192 K CB -0.473 32.031 32.500 0.007 0.000 0.779 192 K HN 0.488 nan 8.250 nan 0.000 0.492 193 T N 0.141 114.700 114.554 0.008 0.000 3.019 193 T HA 0.188 4.538 4.350 -0.000 0.000 0.247 193 T C 1.268 175.976 174.700 0.013 0.000 0.992 193 T CA -0.209 61.898 62.100 0.011 0.000 1.036 193 T CB 0.394 69.268 68.868 0.009 0.000 1.063 193 T HN 0.078 nan 8.240 nan 0.000 0.476 194 L N 1.348 122.576 121.223 0.008 0.000 2.627 194 L HA 0.450 4.790 4.340 -0.000 0.000 0.232 194 L C 0.121 176.994 176.870 0.005 0.000 1.150 194 L CA 0.658 55.503 54.840 0.009 0.000 0.917 194 L CB 0.015 42.076 42.059 0.003 0.000 1.104 194 L HN 0.245 nan 8.230 nan 0.000 0.445 195 I N -0.380 120.195 120.570 0.008 0.000 2.772 195 I HA 0.099 4.269 4.170 -0.000 0.000 0.326 195 I C -1.587 174.548 176.117 0.031 0.000 1.461 195 I CA -0.574 60.731 61.300 0.008 0.000 0.815 195 I CB 0.897 38.881 38.000 -0.026 0.000 1.942 195 I HN -0.129 nan 8.210 nan 0.000 0.579 196 P HA -0.229 nan 4.420 nan 0.000 0.224 196 P C 1.242 178.569 177.300 0.044 0.000 1.138 196 P CA 1.425 64.547 63.100 0.037 0.000 0.780 196 P CB -0.071 31.651 31.700 0.037 0.000 0.755 197 S N -2.141 113.596 115.700 0.062 0.000 2.603 197 S HA 0.064 4.534 4.470 -0.000 0.000 0.220 197 S C 1.804 176.438 174.600 0.056 0.000 0.967 197 S CA -0.014 58.228 58.200 0.069 0.000 0.920 197 S CB -0.946 62.325 63.200 0.118 0.000 0.773 197 S HN 0.141 nan 8.310 nan 0.000 0.529 198 L N 0.719 121.967 121.223 0.042 0.000 2.130 198 L HA 0.048 4.388 4.340 -0.000 0.000 0.200 198 L C 2.171 179.056 176.870 0.025 0.000 1.075 198 L CA 0.471 55.330 54.840 0.032 0.000 0.768 198 L CB -1.011 41.059 42.059 0.020 0.000 0.933 198 L HN 0.189 nan 8.230 nan 0.000 0.451 199 N N 0.748 119.461 118.700 0.021 0.000 1.361 199 N HA -0.341 4.399 4.740 -0.000 0.000 0.107 199 N C 1.103 176.622 175.510 0.015 0.000 0.259 199 N CA 2.597 55.657 53.050 0.017 0.000 0.996 199 N CB -0.784 37.713 38.487 0.017 0.000 0.596 199 N HN 0.428 nan 8.380 nan 0.000 1.370 200 N N 0.130 118.840 118.700 0.016 0.000 2.184 200 N HA 0.096 4.836 4.740 -0.000 0.000 0.206 200 N C 0.641 176.160 175.510 0.015 0.000 1.151 200 N CA 0.018 53.076 53.050 0.013 0.000 0.878 200 N CB 0.517 39.011 38.487 0.012 0.000 1.014 200 N HN 0.403 nan 8.380 nan 0.000 0.512 201 K N 0.567 120.978 120.400 0.018 0.000 2.459 201 K HA 0.217 4.537 4.320 -0.000 0.000 0.193 201 K C 0.202 176.812 176.600 0.017 0.000 1.030 201 K CA 0.425 56.724 56.287 0.020 0.000 1.026 201 K CB 1.147 33.664 32.500 0.029 0.000 0.809 201 K HN 0.112 nan 8.250 nan 0.000 0.504 202 I N 0.833 121.411 120.570 0.013 0.000 2.735 202 I HA -0.045 4.125 4.170 -0.000 0.000 0.287 202 I C -0.723 175.398 176.117 0.008 0.000 1.452 202 I CA -0.530 60.776 61.300 0.010 0.000 1.061 202 I CB 1.826 39.832 38.000 0.010 0.000 1.383 202 I HN 0.030 nan 8.210 nan 0.000 0.425 203 S N 4.612 120.316 115.700 0.007 0.000 2.554 203 S HA -0.006 4.464 4.470 -0.000 0.000 0.290 203 S C 0.765 175.368 174.600 0.005 0.000 1.309 203 S CA 0.052 58.255 58.200 0.005 0.000 1.047 203 S CB 0.726 63.929 63.200 0.005 0.000 0.828 203 S HN 0.655 nan 8.310 nan 0.000 0.509 204 D N 1.864 122.267 120.400 0.004 0.000 2.104 204 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 204 D C 1.415 177.717 176.300 0.003 0.000 0.994 204 D CA 1.582 55.584 54.000 0.003 0.000 0.830 204 D CB -0.418 40.384 40.800 0.003 0.000 0.959 204 D HN 0.668 nan 8.370 nan 0.000 0.452 205 D N 1.119 121.520 120.400 0.002 0.000 2.103 205 D HA -0.153 4.487 4.640 -0.000 0.000 0.190 205 D C 1.991 178.292 176.300 0.002 0.000 0.997 205 D CA 0.850 54.851 54.000 0.002 0.000 0.833 205 D CB -0.198 40.603 40.800 0.002 0.000 0.961 205 D HN 0.279 nan 8.370 nan 0.000 0.447 206 E N 0.404 120.605 120.200 0.003 0.000 2.035 206 E HA -0.209 4.141 4.350 -0.000 0.000 0.204 206 E C 2.290 178.892 176.600 0.002 0.000 1.025 206 E CA 0.689 57.091 56.400 0.003 0.000 0.835 206 E CB -0.486 29.216 29.700 0.003 0.000 0.764 206 E HN 0.153 nan 8.360 nan 0.000 0.457 207 L N 1.596 122.821 121.223 0.002 0.000 2.129 207 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 207 L C 2.100 178.971 176.870 0.001 0.000 1.087 207 L CA 1.988 56.829 54.840 0.002 0.000 0.757 207 L CB -0.385 41.675 42.059 0.002 0.000 0.896 207 L HN 0.044 nan 8.230 nan 0.000 0.434 208 E N -0.624 119.577 120.200 0.002 0.000 2.107 208 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 208 E C 2.317 178.919 176.600 0.002 0.000 0.982 208 E CA 0.993 57.394 56.400 0.001 0.000 0.809 208 E CB -0.033 29.667 29.700 0.001 0.000 0.756 208 E HN 0.459 nan 8.360 nan 0.000 0.459 209 R N 0.051 120.552 120.500 0.002 0.000 2.073 209 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 209 R C 2.435 178.738 176.300 0.005 0.000 1.134 209 R CA 1.564 57.666 56.100 0.003 0.000 0.952 209 R CB -0.436 29.866 30.300 0.003 0.000 0.850 209 R HN 0.274 nan 8.270 nan 0.000 0.433 210 I N 1.097 121.669 120.570 0.004 0.000 2.163 210 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 210 I C 2.307 178.430 176.117 0.010 0.000 1.085 210 I CA 1.470 62.773 61.300 0.006 0.000 1.347 210 I CB -0.369 37.633 38.000 0.002 0.000 1.044 210 I HN 0.184 nan 8.210 nan 0.000 0.408 211 L N 0.413 121.640 121.223 0.008 0.000 2.127 211 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 211 L C 2.560 179.437 176.870 0.011 0.000 1.089 211 L CA 1.454 56.300 54.840 0.010 0.000 0.757 211 L CB -0.536 41.525 42.059 0.003 0.000 0.899 211 L HN 0.236 nan 8.230 nan 0.000 0.434 212 K N -0.065 120.340 120.400 0.008 0.000 1.984 212 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 212 K C 1.867 178.476 176.600 0.014 0.000 1.046 212 K CA 1.221 57.513 56.287 0.007 0.000 0.934 212 K CB -0.178 32.325 32.500 0.005 0.000 0.717 212 K HN 0.256 nan 8.250 nan 0.000 0.438 213 E N 0.894 121.104 120.200 0.017 0.000 2.455 213 E HA -0.151 4.199 4.350 -0.000 0.000 0.202 213 E C 1.819 178.445 176.600 0.044 0.000 1.045 213 E CA 0.586 57.000 56.400 0.024 0.000 0.872 213 E CB 0.016 29.726 29.700 0.018 0.000 0.792 213 E HN 0.321 nan 8.360 nan 0.000 0.542 214 L N 0.029 121.281 121.223 0.049 0.000 2.130 214 L HA -0.087 4.253 4.340 -0.000 0.000 0.200 214 L C 2.578 179.494 176.870 0.078 0.000 1.075 214 L CA 1.053 55.948 54.840 0.091 0.000 0.768 214 L CB -0.526 41.586 42.059 0.088 0.000 0.933 214 L HN 0.110 nan 8.230 nan 0.000 0.451 215 S N -0.545 115.173 115.700 0.029 0.000 2.469 215 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 215 S C 1.465 176.067 174.600 0.003 0.000 0.998 215 S CA 1.367 59.564 58.200 -0.005 0.000 0.957 215 S CB -0.508 62.682 63.200 -0.018 0.000 0.764 215 S HN 0.370 nan 8.310 nan 0.000 0.514 216 N N 1.050 119.764 118.700 0.024 0.000 2.376 216 N HA 0.276 5.016 4.740 -0.000 0.000 0.177 216 N C 1.375 176.912 175.510 0.045 0.000 1.024 216 N CA 0.710 53.776 53.050 0.025 0.000 0.893 216 N CB -0.187 38.314 38.487 0.023 0.000 0.980 216 N HN 0.412 nan 8.380 nan 0.000 0.439 217 L N -0.126 121.147 121.223 0.084 0.000 2.513 217 L HA 0.171 4.511 4.340 -0.000 0.000 0.222 217 L C 0.462 177.434 176.870 0.169 0.000 1.096 217 L CA -0.037 54.885 54.840 0.136 0.000 0.857 217 L CB -0.017 42.146 42.059 0.174 0.000 1.026 217 L HN 0.138 nan 8.230 nan 0.000 0.469 218 E N 1.981 122.231 120.200 0.082 0.000 2.757 218 E HA -0.058 4.292 4.350 -0.000 0.000 0.238 218 E C -0.287 176.256 176.600 -0.094 0.000 1.057 218 E CA -0.139 56.187 56.400 -0.123 0.000 0.952 218 E CB 0.338 29.939 29.700 -0.165 0.000 0.934 218 E HN 0.040 nan 8.360 nan 0.000 0.518 219 T N 4.805 119.301 114.554 -0.095 0.000 2.940 219 T HA 0.084 4.434 4.350 -0.000 0.000 0.309 219 T C 0.807 175.500 174.700 -0.011 0.000 1.056 219 T CA -0.297 61.800 62.100 -0.005 0.000 1.137 219 T CB 0.436 69.339 68.868 0.058 0.000 0.976 219 T HN 0.390 nan 8.240 nan 0.000 0.547 220 L N 1.490 122.734 121.223 0.036 0.000 2.506 220 L HA 0.359 4.699 4.340 -0.000 0.000 0.199 220 L C -0.229 176.780 176.870 0.232 0.000 1.178 220 L CA -0.327 54.552 54.840 0.065 0.000 0.868 220 L CB 0.120 42.206 42.059 0.045 0.000 1.451 220 L HN 0.557 nan 8.230 nan 0.000 0.526 221 Y N 0.000 120.264 120.300 -0.060 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.065 58.100 -0.058 0.000 1.940 221 Y CB 0.000 38.416 38.460 -0.074 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758