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 3i4m_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNVSTSTFQT RRRRLKKVEE EENAATLQLG QEFQLKQINH QGEEEELIAL DATA SEQUENCE NLSEARLVIK EALVERRRAF KRSQKKXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX DDFMHSETRE KELESIDVLL EQTTGGNNKD LKNTMQYLTN DATA SEQUENCE FSRFRDQETV GAVIQLLKST GLHPFEVAQL GSLACDTADE AKTLIPSLNN DATA SEQUENCE KISDDELERI LKELSNLETL Y 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 N N 2.559 121.260 118.700 0.001 0.000 2.421 2 N HA 0.320 5.060 4.740 -0.000 0.000 0.260 2 N C -0.343 175.167 175.510 0.001 0.000 1.173 2 N CA 0.125 53.176 53.050 0.002 0.000 0.960 2 N CB 0.353 38.842 38.487 0.002 0.000 1.273 2 N HN 0.211 nan 8.380 nan 0.000 0.497 3 V N 1.592 121.507 119.914 0.001 0.000 3.524 3 V HA -0.108 4.012 4.120 -0.000 0.000 0.303 3 V C 1.556 177.649 176.094 -0.002 0.000 1.130 3 V CA 0.293 62.592 62.300 -0.001 0.000 1.225 3 V CB 0.518 32.341 31.823 0.000 0.000 1.056 3 V HN 0.584 nan 8.190 nan 0.000 0.495 4 S N 0.736 116.433 115.700 -0.006 0.000 2.343 4 S HA 0.159 4.629 4.470 -0.000 0.000 0.155 4 S C 0.413 175.007 174.600 -0.010 0.000 1.261 4 S CA 0.433 58.628 58.200 -0.008 0.000 2.081 4 S CB 0.155 63.348 63.200 -0.012 0.000 0.460 4 S HN 0.875 nan 8.310 nan 0.000 0.370 5 T N 2.370 116.913 114.554 -0.018 0.000 3.523 5 T HA 0.260 4.610 4.350 -0.000 0.000 0.265 5 T C -0.537 174.138 174.700 -0.042 0.000 0.986 5 T CA -0.507 61.578 62.100 -0.024 0.000 1.616 5 T CB 0.347 69.201 68.868 -0.024 0.000 0.803 5 T HN 0.503 nan 8.240 nan 0.000 0.603 6 S N 1.278 116.957 115.700 -0.034 0.000 2.542 6 S HA 0.228 4.698 4.470 -0.000 0.000 0.287 6 S C 0.671 175.221 174.600 -0.083 0.000 1.315 6 S CA -0.280 57.891 58.200 -0.047 0.000 1.037 6 S CB 0.732 63.919 63.200 -0.022 0.000 0.822 6 S HN 0.549 nan 8.310 nan 0.000 0.513 7 T N 0.249 114.721 114.554 -0.135 0.000 2.948 7 T HA 0.511 4.861 4.350 -0.000 0.000 0.285 7 T C 0.656 175.252 174.700 -0.174 0.000 1.019 7 T CA -0.892 61.042 62.100 -0.277 0.000 1.013 7 T CB 0.116 68.718 68.868 -0.443 0.000 1.117 7 T HN 0.601 nan 8.240 nan 0.000 0.533 8 F N 0.658 120.589 119.950 -0.032 0.000 2.795 8 F HA 0.293 4.820 4.527 -0.000 0.000 0.303 8 F C 0.627 176.418 175.800 -0.015 0.000 1.186 8 F CA -0.797 57.197 58.000 -0.010 0.000 1.415 8 F CB -1.066 37.938 39.000 0.007 0.000 1.106 8 F HN 0.506 nan 8.300 nan 0.000 0.558 9 Q N 0.029 119.921 119.800 0.153 0.000 2.303 9 Q HA 0.299 4.639 4.340 -0.000 0.000 0.267 9 Q C -0.798 175.230 176.000 0.046 0.000 1.011 9 Q CA -0.698 55.193 55.803 0.147 0.000 0.740 9 Q CB 1.611 30.449 28.738 0.168 0.000 1.250 9 Q HN 0.107 nan 8.270 nan 0.000 0.458 10 T N 2.837 117.421 114.554 0.050 0.000 2.794 10 T HA 0.204 4.554 4.350 -0.000 0.000 0.304 10 T C -0.518 174.194 174.700 0.020 0.000 0.973 10 T CA -0.461 61.654 62.100 0.025 0.000 0.972 10 T CB 0.102 68.985 68.868 0.025 0.000 0.952 10 T HN 0.605 nan 8.240 nan 0.000 0.509 11 R N 4.706 125.213 120.500 0.012 0.000 2.207 11 R HA 0.292 4.632 4.340 -0.000 0.000 0.334 11 R C 0.100 176.404 176.300 0.007 0.000 1.013 11 R CA -0.886 55.221 56.100 0.011 0.000 0.858 11 R CB 0.402 30.707 30.300 0.009 0.000 1.094 11 R HN 0.496 nan 8.270 nan 0.000 0.457 12 R N 4.220 124.725 120.500 0.008 0.000 2.710 12 R HA -0.061 4.279 4.340 -0.000 0.000 0.301 12 R C -0.271 176.031 176.300 0.004 0.000 1.331 12 R CA 0.087 56.191 56.100 0.006 0.000 0.996 12 R CB -0.391 29.912 30.300 0.006 0.000 1.075 12 R HN 0.468 nan 8.270 nan 0.000 0.500 13 R N 1.511 122.012 120.500 0.002 0.000 2.459 13 R HA 0.084 4.424 4.340 -0.000 0.000 0.301 13 R C -0.301 175.999 176.300 0.001 0.000 1.286 13 R CA 0.090 56.190 56.100 0.001 0.000 1.046 13 R CB -0.248 30.051 30.300 -0.001 0.000 1.071 13 R HN 0.142 nan 8.270 nan 0.000 0.512 14 R N 3.619 124.120 120.500 0.001 0.000 2.391 14 R HA 0.146 4.486 4.340 -0.000 0.000 0.310 14 R C 0.550 176.850 176.300 0.001 0.000 1.174 14 R CA -0.500 55.600 56.100 0.001 0.000 1.118 14 R CB 0.479 30.780 30.300 0.002 0.000 1.134 14 R HN 0.478 nan 8.270 nan 0.000 0.524 15 L N 1.821 123.044 121.223 0.000 0.000 3.415 15 L HA -0.408 3.932 4.340 -0.000 0.000 0.185 15 L C 0.156 177.025 176.870 -0.001 0.000 4.448 15 L CA 2.408 57.247 54.840 -0.000 0.000 0.483 15 L CB -0.947 41.112 42.059 -0.000 0.000 3.552 15 L HN 0.737 nan 8.230 nan 0.000 0.712 16 K N 1.405 121.805 120.400 -0.000 0.000 1.981 16 K HA -0.057 4.263 4.320 -0.000 0.000 0.220 16 K C 0.981 177.581 176.600 -0.000 0.000 1.176 16 K CA 0.839 57.126 56.287 -0.000 0.000 1.181 16 K CB -0.212 32.288 32.500 0.000 0.000 1.218 16 K HN 0.428 nan 8.250 nan 0.000 0.260 17 K N 1.691 122.090 120.400 -0.001 0.000 2.439 17 K HA -0.072 4.248 4.320 -0.000 0.000 0.197 17 K C 0.467 177.066 176.600 -0.002 0.000 1.041 17 K CA 0.380 56.666 56.287 -0.002 0.000 0.970 17 K CB 0.022 32.520 32.500 -0.003 0.000 0.773 17 K HN 0.587 nan 8.250 nan 0.000 0.479 18 V N 0.505 120.418 119.914 -0.002 0.000 2.539 18 V HA 0.046 4.166 4.120 -0.000 0.000 0.300 18 V C 0.226 176.319 176.094 -0.001 0.000 1.019 18 V CA 0.204 62.503 62.300 -0.002 0.000 1.160 18 V CB 0.514 32.336 31.823 -0.002 0.000 0.901 18 V HN 0.480 nan 8.190 nan 0.000 0.481 19 E N 2.022 122.221 120.200 -0.002 0.000 1.762 19 E HA -0.012 4.338 4.350 -0.000 0.000 0.239 19 E C -0.295 176.303 176.600 -0.003 0.000 1.826 19 E CA 0.387 56.786 56.400 -0.002 0.000 1.994 19 E CB -1.049 28.651 29.700 0.000 0.000 1.785 19 E HN 0.981 nan 8.360 nan 0.000 1.080 20 E N 2.429 122.628 120.200 -0.002 0.000 2.497 20 E HA -0.214 4.136 4.350 -0.000 0.000 0.223 20 E C -0.086 176.511 176.600 -0.006 0.000 1.892 20 E CA 0.876 57.274 56.400 -0.003 0.000 0.805 20 E CB -0.768 28.930 29.700 -0.004 0.000 0.957 20 E HN 0.367 nan 8.360 nan 0.000 0.326 21 E N 3.199 123.395 120.200 -0.006 0.000 2.665 21 E HA -0.102 4.248 4.350 -0.000 0.000 0.269 21 E C 0.321 176.910 176.600 -0.018 0.000 1.432 21 E CA 0.272 56.666 56.400 -0.011 0.000 1.176 21 E CB 0.389 30.083 29.700 -0.010 0.000 0.966 21 E HN 0.435 nan 8.360 nan 0.000 0.581 22 E N 1.389 121.575 120.200 -0.024 0.000 2.141 22 E HA 0.258 4.608 4.350 -0.000 0.000 0.259 22 E C -0.684 175.887 176.600 -0.047 0.000 0.883 22 E CA -0.918 55.463 56.400 -0.032 0.000 0.744 22 E CB 0.147 29.831 29.700 -0.027 0.000 1.150 22 E HN 0.307 nan 8.360 nan 0.000 0.420 23 N N 2.038 120.701 118.700 -0.062 0.000 2.411 23 N HA 0.274 5.014 4.740 -0.000 0.000 0.261 23 N C -0.517 174.938 175.510 -0.092 0.000 1.248 23 N CA 0.558 53.550 53.050 -0.096 0.000 0.885 23 N CB 0.919 39.333 38.487 -0.120 0.000 1.062 23 N HN 0.718 nan 8.380 nan 0.000 0.471 24 A N 0.715 123.471 122.820 -0.107 0.000 2.604 24 A HA 0.636 4.956 4.320 -0.000 0.000 0.295 24 A C 0.176 177.707 177.584 -0.087 0.000 1.067 24 A CA -0.496 51.495 52.037 -0.077 0.000 0.683 24 A CB 0.848 19.820 19.000 -0.046 0.000 1.281 24 A HN 0.537 nan 8.150 nan 0.000 0.407 25 A N 0.513 123.323 122.820 -0.016 0.000 2.250 25 A HA 0.296 4.616 4.320 -0.000 0.000 0.208 25 A C 0.965 178.593 177.584 0.073 0.000 1.254 25 A CA 1.446 53.540 52.037 0.095 0.000 0.858 25 A CB -0.948 18.177 19.000 0.208 0.000 0.820 25 A HN 0.859 nan 8.150 nan 0.000 0.484 26 T N 0.481 115.032 114.554 -0.005 0.000 3.317 26 T HA 0.240 4.590 4.350 -0.000 0.000 0.250 26 T C 0.711 175.381 174.700 -0.049 0.000 1.106 26 T CA 0.029 62.120 62.100 -0.014 0.000 0.986 26 T CB -0.769 68.084 68.868 -0.025 0.000 1.010 26 T HN 0.524 nan 8.240 nan 0.000 0.560 27 L N 0.195 121.373 121.223 -0.076 0.000 4.001 27 L HA -0.193 4.147 4.340 -0.000 0.000 0.413 27 L C 0.625 177.388 176.870 -0.179 0.000 1.185 27 L CA 0.440 55.165 54.840 -0.193 0.000 0.963 27 L CB -1.261 40.656 42.059 -0.237 0.000 1.976 27 L HN 0.380 nan 8.230 nan 0.000 0.939 28 Q N 1.151 120.870 119.800 -0.135 0.000 3.035 28 Q HA 0.388 4.728 4.340 -0.000 0.000 0.354 28 Q C 0.194 176.126 176.000 -0.113 0.000 1.247 28 Q CA -0.076 55.670 55.803 -0.094 0.000 1.068 28 Q CB 0.379 29.078 28.738 -0.065 0.000 1.424 28 Q HN 0.503 nan 8.270 nan 0.000 0.486 29 L N -0.464 120.678 121.223 -0.135 0.000 2.472 29 L HA 0.308 4.648 4.340 -0.000 0.000 0.260 29 L C 1.277 178.135 176.870 -0.020 0.000 1.209 29 L CA -0.367 54.387 54.840 -0.144 0.000 0.817 29 L CB 0.058 42.020 42.059 -0.163 0.000 1.106 29 L HN 0.318 nan 8.230 nan 0.000 0.479 30 G N -0.031 108.772 108.800 0.005 0.000 2.720 30 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.237 30 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.237 30 G C 0.562 175.558 174.900 0.160 0.000 1.239 30 G CA -0.133 45.027 45.100 0.100 0.000 0.847 30 G HN 0.877 nan 8.290 nan 0.000 0.593 31 Q N -0.553 119.305 119.800 0.096 0.000 2.226 31 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 31 Q C 1.845 177.873 176.000 0.046 0.000 0.975 31 Q CA 1.504 57.347 55.803 0.066 0.000 0.866 31 Q CB -0.016 28.741 28.738 0.031 0.000 0.915 31 Q HN 0.623 nan 8.270 nan 0.000 0.440 32 E N -0.696 119.530 120.200 0.043 0.000 2.516 32 E HA -0.060 4.290 4.350 -0.000 0.000 0.199 32 E C -0.815 175.461 176.600 -0.540 0.000 1.069 32 E CA 0.427 56.697 56.400 -0.216 0.000 0.876 32 E CB 0.056 29.634 29.700 -0.202 0.000 0.843 32 E HN 0.282 nan 8.360 nan 0.000 0.530 33 F N 0.061 120.007 119.950 -0.007 0.000 2.577 33 F HA 0.290 4.817 4.527 -0.000 0.000 0.359 33 F C -0.163 175.675 175.800 0.062 0.000 1.535 33 F CA -0.677 57.339 58.000 0.026 0.000 1.093 33 F CB 0.347 39.341 39.000 -0.010 0.000 1.613 33 F HN -0.248 nan 8.300 nan 0.000 0.558 34 Q N 0.631 120.533 119.800 0.170 0.000 2.214 34 Q HA 0.341 4.681 4.340 -0.000 0.000 0.251 34 Q C 1.296 177.393 176.000 0.162 0.000 0.936 34 Q CA -0.763 55.135 55.803 0.159 0.000 0.894 34 Q CB 2.505 31.311 28.738 0.112 0.000 1.252 34 Q HN 0.514 nan 8.270 nan 0.000 0.448 35 L N 2.020 123.348 121.223 0.176 0.000 2.081 35 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 35 L C 0.398 177.317 176.870 0.082 0.000 1.080 35 L CA 1.942 56.862 54.840 0.134 0.000 0.754 35 L CB 0.068 42.214 42.059 0.145 0.000 0.893 35 L HN 0.447 nan 8.230 nan 0.000 0.433 36 K N 1.512 121.961 120.400 0.081 0.000 2.535 36 K HA 0.131 4.451 4.320 -0.000 0.000 0.242 36 K C -0.349 176.292 176.600 0.068 0.000 1.210 36 K CA -0.171 56.148 56.287 0.054 0.000 1.178 36 K CB -0.036 32.491 32.500 0.046 0.000 1.778 36 K HN 0.521 nan 8.250 nan 0.000 0.372 37 Q N 0.284 120.132 119.800 0.080 0.000 2.256 37 Q HA 0.424 4.764 4.340 -0.000 0.000 0.232 37 Q C -0.299 175.639 176.000 -0.103 0.000 0.965 37 Q CA -0.652 55.251 55.803 0.167 0.000 0.908 37 Q CB 1.052 29.995 28.738 0.343 0.000 1.209 37 Q HN 0.250 nan 8.270 nan 0.000 0.489 38 I N 2.084 122.429 120.570 -0.374 0.000 2.330 38 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 38 I C -0.335 175.135 176.117 -1.078 0.000 1.025 38 I CA -0.983 59.979 61.300 -0.564 0.000 1.197 38 I CB 0.900 38.766 38.000 -0.223 0.000 1.358 38 I HN 0.704 nan 8.210 nan 0.000 0.467 39 N N 5.328 123.669 118.700 -0.599 0.000 2.292 39 N HA -0.190 4.550 4.740 -0.000 0.000 0.258 39 N C 1.543 176.915 175.510 -0.230 0.000 1.261 39 N CA 0.288 53.102 53.050 -0.393 0.000 0.845 39 N CB 0.528 38.926 38.487 -0.149 0.000 1.064 39 N HN 0.543 nan 8.380 nan 0.000 0.471 40 H N 2.240 121.146 119.070 -0.275 0.000 2.566 40 H HA -0.070 4.486 4.556 -0.000 0.000 0.285 40 H C 0.198 175.486 175.328 -0.066 0.000 1.041 40 H CA 1.067 57.061 56.048 -0.091 0.000 1.207 40 H CB 0.108 29.884 29.762 0.022 0.000 1.353 40 H HN 0.595 nan 8.280 nan 0.000 0.604 41 Q N 0.193 119.881 119.800 -0.186 0.000 2.403 41 Q HA 0.158 4.498 4.340 -0.000 0.000 0.203 41 Q C 1.517 177.429 176.000 -0.146 0.000 0.932 41 Q CA 0.698 56.347 55.803 -0.257 0.000 0.945 41 Q CB 0.351 29.000 28.738 -0.148 0.000 1.045 41 Q HN 0.838 nan 8.270 nan 0.000 0.511 42 G N 0.978 109.708 108.800 -0.118 0.000 2.268 42 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.240 42 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.240 42 G C -0.017 174.832 174.900 -0.085 0.000 1.010 42 G CA 0.261 45.310 45.100 -0.086 0.000 0.618 42 G HN 0.460 nan 8.290 nan 0.000 0.516 43 E N 1.373 121.519 120.200 -0.090 0.000 2.349 43 E HA 0.562 4.912 4.350 -0.000 0.000 0.265 43 E C 0.037 176.575 176.600 -0.103 0.000 1.064 43 E CA -0.562 55.792 56.400 -0.078 0.000 0.886 43 E CB 1.191 30.854 29.700 -0.062 0.000 1.036 43 E HN 0.519 nan 8.360 nan 0.000 0.413 44 E N 1.085 121.237 120.200 -0.080 0.000 2.392 44 E HA 0.097 4.447 4.350 -0.000 0.000 0.259 44 E C -0.370 176.177 176.600 -0.087 0.000 1.108 44 E CA 0.199 56.547 56.400 -0.086 0.000 0.916 44 E CB 0.759 30.430 29.700 -0.048 0.000 0.989 44 E HN 0.425 nan 8.360 nan 0.000 0.432 45 E N 1.328 121.472 120.200 -0.094 0.000 2.388 45 E HA 0.032 4.382 4.350 -0.000 0.000 0.289 45 E C -1.399 175.171 176.600 -0.049 0.000 0.944 45 E CA -0.316 56.039 56.400 -0.074 0.000 0.792 45 E CB 1.503 31.142 29.700 -0.102 0.000 1.239 45 E HN 0.483 nan 8.360 nan 0.000 0.412 46 E N 3.763 123.948 120.200 -0.026 0.000 2.422 46 E HA 0.017 4.367 4.350 -0.000 0.000 0.260 46 E C 0.188 176.786 176.600 -0.002 0.000 1.108 46 E CA -0.501 55.892 56.400 -0.011 0.000 0.943 46 E CB 0.638 30.327 29.700 -0.018 0.000 0.961 46 E HN 0.393 nan 8.360 nan 0.000 0.443 47 L N 2.711 123.941 121.223 0.011 0.000 2.477 47 L HA -0.063 4.277 4.340 -0.000 0.000 0.289 47 L C 0.065 176.951 176.870 0.026 0.000 1.279 47 L CA 0.800 55.665 54.840 0.041 0.000 0.825 47 L CB 0.176 42.257 42.059 0.036 0.000 1.085 47 L HN 0.549 nan 8.230 nan 0.000 0.548 48 I N 2.736 123.345 120.570 0.065 0.000 2.623 48 I HA 0.241 4.411 4.170 -0.000 0.000 0.275 48 I C 0.171 176.340 176.117 0.086 0.000 1.108 48 I CA -0.596 60.738 61.300 0.056 0.000 1.120 48 I CB 0.530 38.562 38.000 0.055 0.000 1.249 48 I HN 0.514 nan 8.210 nan 0.000 0.500 49 A N 7.631 130.493 122.820 0.070 0.000 2.276 49 A HA 0.757 5.077 4.320 -0.000 0.000 0.300 49 A C -0.229 177.401 177.584 0.077 0.000 1.235 49 A CA -0.297 51.803 52.037 0.104 0.000 0.867 49 A CB 0.515 19.583 19.000 0.112 0.000 1.137 49 A HN 0.638 nan 8.150 nan 0.000 0.527 50 L N 3.077 124.356 121.223 0.093 0.000 2.307 50 L HA 0.373 4.713 4.340 -0.000 0.000 0.284 50 L C -0.289 176.633 176.870 0.087 0.000 1.023 50 L CA -0.955 53.931 54.840 0.076 0.000 0.810 50 L CB 1.640 43.746 42.059 0.079 0.000 1.231 50 L HN 0.903 nan 8.230 nan 0.000 0.423 51 N N 2.684 121.427 118.700 0.072 0.000 2.489 51 N HA 0.533 5.273 4.740 -0.000 0.000 0.284 51 N C -0.269 175.311 175.510 0.117 0.000 1.158 51 N CA -0.879 52.224 53.050 0.088 0.000 0.965 51 N CB 0.771 39.300 38.487 0.071 0.000 1.195 51 N HN 0.407 nan 8.380 nan 0.000 0.506 52 L N 0.311 121.618 121.223 0.141 0.000 2.527 52 L HA -0.240 4.100 4.340 -0.000 0.000 0.308 52 L C 1.398 178.364 176.870 0.161 0.000 1.294 52 L CA 1.139 56.072 54.840 0.154 0.000 0.838 52 L CB -0.231 41.907 42.059 0.131 0.000 1.077 52 L HN 1.146 nan 8.230 nan 0.000 0.552 53 S N -0.844 114.947 115.700 0.151 0.000 1.832 53 S HA -0.478 3.992 4.470 -0.000 0.000 0.231 53 S C 1.491 176.168 174.600 0.128 0.000 0.901 53 S CA 1.546 59.839 58.200 0.156 0.000 1.687 53 S CB -1.227 62.107 63.200 0.223 0.000 1.858 53 S HN 0.906 nan 8.310 nan 0.000 0.523 54 E N 2.628 122.898 120.200 0.116 0.000 2.187 54 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 54 E C 2.156 178.797 176.600 0.068 0.000 1.004 54 E CA 1.772 58.210 56.400 0.064 0.000 0.813 54 E CB -0.714 29.003 29.700 0.027 0.000 0.736 54 E HN 0.936 nan 8.360 nan 0.000 0.468 55 A N 1.066 123.939 122.820 0.088 0.000 1.903 55 A HA -0.051 4.269 4.320 -0.000 0.000 0.213 55 A C 2.166 179.802 177.584 0.087 0.000 1.185 55 A CA 0.967 53.056 52.037 0.086 0.000 0.628 55 A CB -0.441 18.621 19.000 0.103 0.000 0.830 55 A HN 0.239 nan 8.150 nan 0.000 0.446 56 R N 0.112 120.673 120.500 0.103 0.000 2.133 56 R HA -0.159 4.181 4.340 -0.000 0.000 0.247 56 R C 1.763 178.111 176.300 0.081 0.000 1.151 56 R CA 1.810 57.969 56.100 0.100 0.000 0.971 56 R CB -0.461 29.905 30.300 0.111 0.000 0.866 56 R HN 0.539 nan 8.270 nan 0.000 0.447 57 L N 0.032 121.301 121.223 0.077 0.000 2.027 57 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 57 L C 2.521 179.420 176.870 0.048 0.000 1.074 57 L CA 1.020 55.899 54.840 0.064 0.000 0.745 57 L CB -0.621 41.474 42.059 0.060 0.000 0.898 57 L HN 0.073 nan 8.230 nan 0.000 0.433 58 V N 0.512 120.453 119.914 0.046 0.000 2.282 58 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 58 V C 2.376 178.488 176.094 0.030 0.000 1.057 58 V CA 1.949 64.271 62.300 0.036 0.000 1.032 58 V CB -0.454 31.392 31.823 0.039 0.000 0.645 58 V HN 0.287 nan 8.190 nan 0.000 0.447 59 I N -0.134 120.458 120.570 0.038 0.000 2.060 59 I HA -0.297 3.873 4.170 -0.000 0.000 0.233 59 I C 2.636 178.761 176.117 0.013 0.000 1.054 59 I CA 2.214 63.531 61.300 0.028 0.000 1.318 59 I CB -0.595 37.430 38.000 0.041 0.000 1.054 59 I HN 0.240 nan 8.210 nan 0.000 0.395 60 K N 0.810 121.221 120.400 0.019 0.000 2.144 60 K HA -0.283 4.037 4.320 -0.000 0.000 0.209 60 K C 2.029 178.619 176.600 -0.017 0.000 1.047 60 K CA 1.750 58.035 56.287 -0.003 0.000 0.927 60 K CB -0.107 32.401 32.500 0.014 0.000 0.716 60 K HN 0.298 nan 8.250 nan 0.000 0.454 61 E N 0.061 120.263 120.200 0.002 0.000 1.992 61 E HA -0.205 4.145 4.350 -0.000 0.000 0.202 61 E C 1.876 178.471 176.600 -0.009 0.000 1.007 61 E CA 1.397 57.797 56.400 0.001 0.000 0.857 61 E CB -0.346 29.363 29.700 0.015 0.000 0.796 61 E HN 0.434 nan 8.360 nan 0.000 0.486 62 A N 1.588 124.407 122.820 -0.002 0.000 2.084 62 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 62 A C 2.138 179.705 177.584 -0.029 0.000 1.161 62 A CA 0.911 52.945 52.037 -0.006 0.000 0.653 62 A CB -0.485 18.517 19.000 0.003 0.000 0.802 62 A HN 0.340 nan 8.150 nan 0.000 0.457 63 L N -0.429 120.769 121.223 -0.042 0.000 2.201 63 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 63 L C 2.150 178.952 176.870 -0.112 0.000 1.105 63 L CA 1.578 56.372 54.840 -0.078 0.000 0.775 63 L CB -0.377 41.644 42.059 -0.062 0.000 0.913 63 L HN 0.313 nan 8.230 nan 0.000 0.440 64 V N -1.074 118.788 119.914 -0.086 0.000 2.672 64 V HA -0.056 4.064 4.120 -0.000 0.000 0.242 64 V C 2.231 178.285 176.094 -0.066 0.000 1.059 64 V CA 0.802 63.042 62.300 -0.100 0.000 1.081 64 V CB 0.051 31.817 31.823 -0.095 0.000 0.752 64 V HN 0.250 nan 8.190 nan 0.000 0.472 65 E N 0.991 121.173 120.200 -0.030 0.000 2.333 65 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 65 E C 2.184 178.790 176.600 0.010 0.000 1.010 65 E CA 1.417 57.820 56.400 0.004 0.000 0.841 65 E CB -0.213 29.496 29.700 0.015 0.000 0.757 65 E HN 0.490 nan 8.360 nan 0.000 0.508 66 R N -0.239 120.244 120.500 -0.030 0.000 2.080 66 R HA 0.075 4.415 4.340 -0.000 0.000 0.222 66 R C 2.338 178.602 176.300 -0.060 0.000 1.107 66 R CA 0.676 56.758 56.100 -0.029 0.000 0.980 66 R CB -0.133 30.093 30.300 -0.123 0.000 0.879 66 R HN 0.035 nan 8.270 nan 0.000 0.439 67 R N 0.582 120.989 120.500 -0.155 0.000 2.303 67 R HA -0.115 4.225 4.340 -0.000 0.000 0.225 67 R C 1.625 177.935 176.300 0.017 0.000 1.114 67 R CA 1.217 57.231 56.100 -0.143 0.000 1.007 67 R CB 0.078 30.277 30.300 -0.168 0.000 0.861 67 R HN 0.255 nan 8.270 nan 0.000 0.471 68 R N -0.894 119.632 120.500 0.043 0.000 2.064 68 R HA 0.104 4.444 4.340 -0.000 0.000 0.221 68 R C 2.219 178.593 176.300 0.123 0.000 1.136 68 R CA 0.949 57.094 56.100 0.075 0.000 0.980 68 R CB -0.206 30.137 30.300 0.072 0.000 0.876 68 R HN 0.097 nan 8.270 nan 0.000 0.437 69 A N 0.398 123.306 122.820 0.146 0.000 2.125 69 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 69 A C 1.555 179.240 177.584 0.169 0.000 1.156 69 A CA 1.042 53.162 52.037 0.138 0.000 0.671 69 A CB -0.494 18.589 19.000 0.139 0.000 0.794 69 A HN 0.218 nan 8.150 nan 0.000 0.459 70 F N -0.382 119.566 119.950 -0.003 0.000 2.661 70 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 70 F C 2.002 177.798 175.800 -0.007 0.000 1.137 70 F CA 1.205 59.201 58.000 -0.007 0.000 1.454 70 F CB 0.218 39.209 39.000 -0.015 0.000 1.103 70 F HN 0.180 nan 8.300 nan 0.000 0.577 71 K N -1.320 119.164 120.400 0.139 0.000 2.474 71 K HA 0.157 4.477 4.320 -0.000 0.000 0.204 71 K C 1.809 178.438 176.600 0.049 0.000 1.220 71 K CA -0.122 56.210 56.287 0.076 0.000 0.966 71 K CB 0.440 32.982 32.500 0.069 0.000 1.049 71 K HN 0.023 nan 8.250 nan 0.000 0.554 72 R N 0.872 121.405 120.500 0.054 0.000 2.193 72 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 72 R C 2.143 178.453 176.300 0.016 0.000 1.110 72 R CA 1.835 57.958 56.100 0.039 0.000 0.988 72 R CB -0.089 30.237 30.300 0.044 0.000 0.871 72 R HN 0.137 nan 8.270 nan 0.000 0.458 73 S N -0.422 115.277 115.700 -0.002 0.000 2.497 73 S HA 0.011 4.481 4.470 -0.000 0.000 0.218 73 S C 1.581 176.164 174.600 -0.028 0.000 1.023 73 S CA -0.272 57.912 58.200 -0.027 0.000 0.913 73 S CB 0.287 63.449 63.200 -0.064 0.000 0.800 73 S HN 0.207 nan 8.310 nan 0.000 0.505 74 Q N 0.889 120.678 119.800 -0.018 0.000 2.541 74 Q HA 0.091 4.431 4.340 -0.000 0.000 0.215 74 Q C 1.353 177.352 176.000 -0.001 0.000 0.977 74 Q CA 0.659 56.455 55.803 -0.012 0.000 0.934 74 Q CB -0.037 28.705 28.738 0.007 0.000 0.988 74 Q HN 0.647 nan 8.270 nan 0.000 0.521 75 K N 0.169 120.570 120.400 0.002 0.000 2.266 75 K HA 0.104 4.424 4.320 -0.000 0.000 0.209 75 K C 0.516 177.116 176.600 -0.000 0.000 1.065 75 K CA 0.330 56.620 56.287 0.006 0.000 0.946 75 K CB 0.445 32.953 32.500 0.013 0.000 1.069 75 K HN -0.054 nan 8.250 nan 0.000 0.472 112 D N -1.491 118.358 120.400 -0.918 0.000 1.821 112 D HA 0.490 5.130 4.640 -0.000 0.000 0.307 112 D C 0.891 176.830 176.300 -0.602 0.000 1.054 112 D CA 1.304 54.898 54.000 -0.678 0.000 0.832 112 D CB -0.528 39.932 40.800 -0.566 0.000 1.150 112 D HN 1.569 nan 8.370 nan 0.000 0.407 113 F N -0.983 118.946 119.950 -0.035 0.000 2.616 113 F HA 0.001 4.528 4.527 -0.000 0.000 0.399 113 F C 0.989 176.771 175.800 -0.030 0.000 1.110 113 F CA -0.177 57.807 58.000 -0.026 0.000 1.278 113 F CB -2.703 36.291 39.000 -0.010 0.000 1.799 113 F HN 0.543 nan 8.300 nan 0.000 0.784 114 M N -1.047 118.581 119.600 0.048 0.000 7.319 114 M HA -0.279 4.201 4.480 -0.000 0.000 0.319 114 M C 1.309 177.639 176.300 0.050 0.000 0.480 114 M CA 2.326 57.614 55.300 -0.019 0.000 1.311 114 M CB -0.741 31.900 32.600 0.068 0.000 0.421 114 M HN 0.948 nan 8.290 nan 0.000 0.293 115 H N -1.244 117.838 119.070 0.020 0.000 4.528 115 H HA 0.800 5.356 4.556 -0.000 0.000 0.354 115 H C -0.330 174.998 175.328 0.001 0.000 1.295 115 H CA -0.146 55.906 56.048 0.007 0.000 0.752 115 H CB 1.550 31.308 29.762 -0.007 0.000 1.173 115 H HN 0.776 nan 8.280 nan 0.000 0.650 116 S N 0.490 116.146 115.700 -0.072 0.000 2.333 116 S HA 0.069 4.539 4.470 -0.000 0.000 0.250 116 S C -1.022 173.384 174.600 -0.324 0.000 0.959 116 S CA -0.681 57.418 58.200 -0.169 0.000 1.037 116 S CB 0.286 63.452 63.200 -0.056 0.000 1.215 116 S HN 0.835 nan 8.310 nan 0.000 0.410 117 E N 2.268 122.230 120.200 -0.395 0.000 3.715 117 E HA -0.145 4.205 4.350 -0.000 0.000 0.296 117 E C 0.168 176.591 176.600 -0.295 0.000 0.773 117 E CA 1.049 57.232 56.400 -0.361 0.000 1.017 117 E CB -0.691 28.846 29.700 -0.273 0.000 0.914 117 E HN 0.993 nan 8.360 nan 0.000 0.552 118 T N 0.647 115.028 114.554 -0.289 0.000 3.684 118 T HA 0.185 4.535 4.350 -0.000 0.000 0.317 118 T C 0.678 175.266 174.700 -0.186 0.000 0.922 118 T CA -0.011 61.965 62.100 -0.207 0.000 0.999 118 T CB 0.208 68.994 68.868 -0.137 0.000 1.204 118 T HN 0.786 nan 8.240 nan 0.000 0.534 119 R N 1.647 121.986 120.500 -0.270 0.000 3.830 119 R HA -0.432 3.908 4.340 -0.000 0.000 0.431 119 R C 1.294 177.566 176.300 -0.047 0.000 0.243 119 R CA 2.501 58.504 56.100 -0.161 0.000 1.371 119 R CB -1.642 28.626 30.300 -0.053 0.000 0.946 119 R HN 0.453 nan 8.270 nan 0.000 0.585 120 E N 0.637 120.834 120.200 -0.007 0.000 2.086 120 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 120 E C 1.681 178.276 176.600 -0.007 0.000 1.012 120 E CA 2.179 58.579 56.400 -0.000 0.000 0.812 120 E CB -0.104 29.597 29.700 0.001 0.000 0.743 120 E HN 0.508 nan 8.360 nan 0.000 0.453 121 K N 0.057 120.443 120.400 -0.022 0.000 2.360 121 K HA -0.182 4.138 4.320 -0.000 0.000 0.201 121 K C 2.025 178.626 176.600 0.002 0.000 1.046 121 K CA 1.142 57.420 56.287 -0.014 0.000 0.940 121 K CB -0.040 32.443 32.500 -0.028 0.000 0.748 121 K HN 0.285 nan 8.250 nan 0.000 0.465 122 E N 0.891 121.088 120.200 -0.006 0.000 2.140 122 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 122 E C 1.874 178.504 176.600 0.050 0.000 0.973 122 E CA 0.125 56.549 56.400 0.040 0.000 0.829 122 E CB 0.143 29.848 29.700 0.009 0.000 0.781 122 E HN 0.185 nan 8.360 nan 0.000 0.466 123 L N 1.228 122.470 121.223 0.032 0.000 2.137 123 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 123 L C 2.601 179.489 176.870 0.031 0.000 1.085 123 L CA 1.640 56.501 54.840 0.035 0.000 0.760 123 L CB -0.336 41.740 42.059 0.027 0.000 0.893 123 L HN 0.310 nan 8.230 nan 0.000 0.434 124 E N -0.389 119.827 120.200 0.027 0.000 2.086 124 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 124 E C 2.296 178.910 176.600 0.023 0.000 0.975 124 E CA 1.049 57.462 56.400 0.021 0.000 0.813 124 E CB 0.109 29.818 29.700 0.016 0.000 0.768 124 E HN 0.500 nan 8.360 nan 0.000 0.457 125 S N 1.206 116.930 115.700 0.040 0.000 2.354 125 S HA -0.213 4.257 4.470 -0.000 0.000 0.219 125 S C 2.137 176.743 174.600 0.011 0.000 1.035 125 S CA 1.415 59.639 58.200 0.041 0.000 1.037 125 S CB -0.859 62.414 63.200 0.122 0.000 0.956 125 S HN 0.352 nan 8.310 nan 0.000 0.428 126 I N 2.280 122.868 120.570 0.029 0.000 2.208 126 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 126 I C 2.668 178.783 176.117 -0.003 0.000 1.097 126 I CA 1.832 63.136 61.300 0.006 0.000 1.363 126 I CB -0.684 37.337 38.000 0.034 0.000 1.051 126 I HN 0.313 nan 8.210 nan 0.000 0.413 127 D N 0.548 120.955 120.400 0.011 0.000 2.172 127 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 127 D C 2.097 178.392 176.300 -0.008 0.000 0.999 127 D CA 1.235 55.239 54.000 0.006 0.000 0.856 127 D CB 0.043 40.851 40.800 0.013 0.000 0.934 127 D HN 0.129 nan 8.370 nan 0.000 0.453 128 V N 0.331 120.236 119.914 -0.015 0.000 2.255 128 V HA -0.176 3.944 4.120 -0.000 0.000 0.243 128 V C 2.552 178.617 176.094 -0.048 0.000 1.038 128 V CA 1.268 63.552 62.300 -0.027 0.000 1.008 128 V CB -0.678 31.128 31.823 -0.028 0.000 0.645 128 V HN 0.206 nan 8.190 nan 0.000 0.449 129 L N -0.095 121.091 121.223 -0.062 0.000 2.151 129 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 129 L C 2.130 178.943 176.870 -0.095 0.000 1.084 129 L CA 1.946 56.731 54.840 -0.092 0.000 0.764 129 L CB -0.583 41.416 42.059 -0.099 0.000 0.891 129 L HN 0.230 nan 8.230 nan 0.000 0.435 130 L N -0.798 120.387 121.223 -0.064 0.000 1.988 130 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 130 L C 2.230 179.064 176.870 -0.060 0.000 1.071 130 L CA 1.490 56.295 54.840 -0.058 0.000 0.744 130 L CB -0.773 41.269 42.059 -0.028 0.000 0.893 130 L HN 0.257 nan 8.230 nan 0.000 0.433 131 E N -0.016 120.160 120.200 -0.040 0.000 2.504 131 E HA -0.240 4.110 4.350 -0.000 0.000 0.206 131 E C 1.409 177.988 176.600 -0.035 0.000 1.109 131 E CA 0.601 56.984 56.400 -0.028 0.000 0.906 131 E CB 0.001 29.691 29.700 -0.017 0.000 0.843 131 E HN 0.658 nan 8.360 nan 0.000 0.584 132 Q N -1.505 118.251 119.800 -0.073 0.000 2.589 132 Q HA 0.006 4.346 4.340 -0.000 0.000 0.216 132 Q C 2.075 177.953 176.000 -0.204 0.000 0.774 132 Q CA 0.897 56.647 55.803 -0.088 0.000 0.909 132 Q CB 0.175 28.852 28.738 -0.102 0.000 1.283 132 Q HN 0.232 nan 8.270 nan 0.000 0.597 133 T N -0.672 113.682 114.554 -0.334 0.000 3.081 133 T HA 0.104 4.454 4.350 -0.000 0.000 0.255 133 T C 1.039 175.551 174.700 -0.312 0.000 1.113 133 T CA 0.209 61.956 62.100 -0.589 0.000 1.082 133 T CB -0.043 68.508 68.868 -0.529 0.000 0.939 133 T HN -0.036 nan 8.240 nan 0.000 0.506 134 T N 1.333 115.792 114.554 -0.158 0.000 2.849 134 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 134 T C 1.610 176.297 174.700 -0.021 0.000 1.004 134 T CA -0.084 61.973 62.100 -0.072 0.000 1.021 134 T CB 1.111 69.951 68.868 -0.047 0.000 1.013 134 T HN 0.283 nan 8.240 nan 0.000 0.527 135 G N -0.856 107.945 108.800 0.002 0.000 2.744 135 G HA2 0.343 4.303 3.960 -0.000 0.000 0.211 135 G HA3 0.343 4.303 3.960 -0.000 0.000 0.211 135 G C 1.160 176.072 174.900 0.020 0.000 1.143 135 G CA 0.503 45.618 45.100 0.024 0.000 0.788 135 G HN 1.214 nan 8.290 nan 0.000 0.534 136 G N 1.275 110.081 108.800 0.009 0.000 5.347 136 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.299 136 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.299 136 G C 1.160 176.066 174.900 0.010 0.000 1.492 136 G CA 0.515 45.620 45.100 0.010 0.000 0.991 136 G HN 0.898 nan 8.290 nan 0.000 0.749 137 N N 1.787 120.495 118.700 0.012 0.000 2.567 137 N HA 0.026 4.766 4.740 -0.000 0.000 0.195 137 N C 0.898 176.414 175.510 0.010 0.000 1.242 137 N CA 0.505 53.562 53.050 0.011 0.000 0.884 137 N CB -0.118 38.375 38.487 0.011 0.000 1.007 137 N HN 0.402 nan 8.380 nan 0.000 0.450 138 N N 1.959 120.664 118.700 0.010 0.000 2.906 138 N HA -0.029 4.711 4.740 -0.000 0.000 0.282 138 N C 0.967 176.482 175.510 0.009 0.000 1.293 138 N CA 0.045 53.101 53.050 0.009 0.000 1.059 138 N CB 0.194 38.685 38.487 0.008 0.000 1.388 138 N HN 0.191 nan 8.380 nan 0.000 0.533 139 K N 0.903 121.309 120.400 0.009 0.000 2.117 139 K HA -0.231 4.089 4.320 -0.000 0.000 0.215 139 K C 0.846 177.453 176.600 0.012 0.000 1.053 139 K CA 1.924 58.217 56.287 0.011 0.000 0.935 139 K CB -0.097 32.408 32.500 0.009 0.000 0.719 139 K HN 0.285 nan 8.250 nan 0.000 0.460 140 D N -0.070 120.334 120.400 0.007 0.000 2.182 140 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 140 D C 1.856 178.165 176.300 0.015 0.000 0.999 140 D CA 1.525 55.528 54.000 0.005 0.000 0.850 140 D CB -0.768 40.031 40.800 -0.002 0.000 0.994 140 D HN 0.168 nan 8.370 nan 0.000 0.450 141 L N 1.155 122.388 121.223 0.016 0.000 2.123 141 L HA -0.264 4.076 4.340 -0.000 0.000 0.217 141 L C 2.037 178.927 176.870 0.033 0.000 1.081 141 L CA 1.921 56.775 54.840 0.023 0.000 0.772 141 L CB -0.533 41.534 42.059 0.014 0.000 0.890 141 L HN 0.041 nan 8.230 nan 0.000 0.437 142 K N -1.161 119.257 120.400 0.029 0.000 2.007 142 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 142 K C 1.878 178.512 176.600 0.057 0.000 1.047 142 K CA 1.358 57.667 56.287 0.036 0.000 0.937 142 K CB -0.148 32.368 32.500 0.027 0.000 0.718 142 K HN 0.381 nan 8.250 nan 0.000 0.438 143 N N 0.313 119.045 118.700 0.053 0.000 2.364 143 N HA -0.095 4.644 4.740 -0.000 0.000 0.183 143 N C 1.291 176.862 175.510 0.101 0.000 1.022 143 N CA 1.323 54.415 53.050 0.071 0.000 0.883 143 N CB -0.090 38.422 38.487 0.042 0.000 0.965 143 N HN 0.288 nan 8.380 nan 0.000 0.438 144 T N 0.669 115.273 114.554 0.083 0.000 3.014 144 T HA 0.094 4.444 4.350 -0.000 0.000 0.263 144 T C 1.903 176.711 174.700 0.180 0.000 1.078 144 T CA 0.426 62.592 62.100 0.110 0.000 1.135 144 T CB 0.183 69.089 68.868 0.063 0.000 0.895 144 T HN 0.078 nan 8.240 nan 0.000 0.480 145 M N 1.446 121.127 119.600 0.134 0.000 2.160 145 M HA 0.070 4.550 4.480 -0.000 0.000 0.264 145 M C 2.333 178.724 176.300 0.152 0.000 1.073 145 M CA 1.324 56.701 55.300 0.128 0.000 1.142 145 M CB -1.192 31.457 32.600 0.082 0.000 1.358 145 M HN 0.288 nan 8.290 nan 0.000 0.422 146 Q N -1.085 118.805 119.800 0.150 0.000 2.096 146 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 146 Q C 2.052 178.191 176.000 0.231 0.000 0.982 146 Q CA 1.937 57.831 55.803 0.152 0.000 0.850 146 Q CB -0.654 28.163 28.738 0.132 0.000 0.901 146 Q HN 0.537 nan 8.270 nan 0.000 0.422 147 Y N 1.473 121.879 120.300 0.177 0.000 2.060 147 Y HA -0.256 4.294 4.550 -0.000 0.000 0.276 147 Y C 2.067 178.162 175.900 0.326 0.000 1.127 147 Y CA 1.517 59.796 58.100 0.298 0.000 1.104 147 Y CB -0.574 37.966 38.460 0.133 0.000 0.983 147 Y HN -0.009 nan 8.280 nan 0.000 0.483 148 L N -0.490 120.928 121.223 0.326 0.000 2.089 148 L HA -0.338 4.002 4.340 -0.000 0.000 0.213 148 L C 2.493 179.426 176.870 0.106 0.000 1.079 148 L CA 2.223 57.172 54.840 0.181 0.000 0.758 148 L CB -0.679 41.515 42.059 0.225 0.000 0.891 148 L HN 0.403 nan 8.230 nan 0.000 0.433 149 T N -1.080 113.543 114.554 0.115 0.000 2.942 149 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 149 T C 1.611 176.349 174.700 0.064 0.000 1.062 149 T CA 0.937 63.090 62.100 0.088 0.000 1.139 149 T CB 0.005 68.922 68.868 0.082 0.000 0.883 149 T HN 0.349 nan 8.240 nan 0.000 0.468 150 N N 0.865 119.567 118.700 0.005 0.000 2.124 150 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 150 N C 1.251 176.588 175.510 -0.289 0.000 1.045 150 N CA 1.049 53.996 53.050 -0.173 0.000 0.846 150 N CB -0.566 37.700 38.487 -0.367 0.000 1.020 150 N HN 0.376 nan 8.380 nan 0.000 0.432 151 F N 2.064 121.860 119.950 -0.257 0.000 2.805 151 F HA 0.084 4.611 4.527 -0.000 0.000 0.301 151 F C 1.248 176.929 175.800 -0.198 0.000 1.196 151 F CA -0.322 57.492 58.000 -0.310 0.000 1.439 151 F CB -0.803 37.858 39.000 -0.565 0.000 1.117 151 F HN -0.142 nan 8.300 nan 0.000 0.581 152 S N 0.208 115.935 115.700 0.045 0.000 2.568 152 S HA 0.087 4.557 4.470 -0.000 0.000 0.282 152 S C 1.266 175.909 174.600 0.072 0.000 1.338 152 S CA -0.613 57.644 58.200 0.095 0.000 1.045 152 S CB 1.285 64.561 63.200 0.126 0.000 0.873 152 S HN 0.508 nan 8.310 nan 0.000 0.516 153 R N 0.375 120.924 120.500 0.082 0.000 2.279 153 R HA 0.285 4.625 4.340 -0.000 0.000 0.195 153 R C -0.779 175.208 176.300 -0.521 0.000 0.905 153 R CA 0.247 56.228 56.100 -0.198 0.000 1.044 153 R CB 0.260 30.429 30.300 -0.220 0.000 1.056 153 R HN 0.716 nan 8.270 nan 0.000 0.535 154 F N 0.948 120.941 119.950 0.072 0.000 2.872 154 F HA 0.402 4.929 4.527 -0.000 0.000 0.365 154 F C -0.560 175.259 175.800 0.032 0.000 1.296 154 F CA -0.842 57.188 58.000 0.051 0.000 1.199 154 F CB 1.045 40.066 39.000 0.035 0.000 1.687 154 F HN -0.301 nan 8.300 nan 0.000 0.604 155 R N 2.520 123.090 120.500 0.117 0.000 3.206 155 R HA 0.187 4.527 4.340 -0.000 0.000 0.209 155 R C -0.686 175.627 176.300 0.021 0.000 1.632 155 R CA 0.213 56.334 56.100 0.034 0.000 1.234 155 R CB -0.310 29.925 30.300 -0.108 0.000 1.270 155 R HN 0.513 nan 8.270 nan 0.000 0.665 156 D N 0.873 121.316 120.400 0.072 0.000 2.419 156 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 156 D C 0.074 176.413 176.300 0.066 0.000 1.096 156 D CA -0.331 53.701 54.000 0.054 0.000 0.821 156 D CB 0.886 41.712 40.800 0.044 0.000 3.027 156 D HN 0.130 nan 8.370 nan 0.000 0.479 157 Q N 2.814 122.643 119.800 0.050 0.000 1.895 157 Q HA -0.201 4.139 4.340 -0.000 0.000 0.217 157 Q C 1.353 177.367 176.000 0.024 0.000 1.003 157 Q CA 2.993 58.818 55.803 0.037 0.000 0.871 157 Q CB -0.187 28.571 28.738 0.034 0.000 0.941 157 Q HN 0.655 nan 8.270 nan 0.000 0.421 158 E N -0.438 119.775 120.200 0.022 0.000 2.119 158 E HA -0.329 4.021 4.350 -0.000 0.000 0.221 158 E C 1.886 178.491 176.600 0.009 0.000 1.062 158 E CA 2.497 58.905 56.400 0.013 0.000 0.894 158 E CB -0.855 28.855 29.700 0.018 0.000 0.785 158 E HN 0.758 nan 8.360 nan 0.000 0.472 159 T N -0.294 114.281 114.554 0.034 0.000 2.653 159 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 159 T C 2.083 176.765 174.700 -0.030 0.000 1.035 159 T CA 1.734 63.866 62.100 0.055 0.000 1.154 159 T CB -0.900 68.058 68.868 0.149 0.000 0.862 159 T HN 0.042 nan 8.240 nan 0.000 0.441 160 V N 1.933 121.821 119.914 -0.042 0.000 2.427 160 V HA 0.009 4.129 4.120 -0.000 0.000 0.248 160 V C 3.073 179.073 176.094 -0.157 0.000 1.051 160 V CA 1.757 63.959 62.300 -0.163 0.000 1.048 160 V CB -1.437 30.351 31.823 -0.058 0.000 0.666 160 V HN 0.721 nan 8.190 nan 0.000 0.456 161 G N -0.513 108.239 108.800 -0.080 0.000 2.408 161 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 161 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 161 G C 1.778 176.632 174.900 -0.078 0.000 1.150 161 G CA 0.956 46.017 45.100 -0.065 0.000 0.776 161 G HN 0.582 nan 8.290 nan 0.000 0.542 162 A N 0.514 123.290 122.820 -0.074 0.000 1.865 162 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 162 A C 2.630 180.153 177.584 -0.102 0.000 1.191 162 A CA 2.205 54.204 52.037 -0.063 0.000 0.623 162 A CB -0.887 18.093 19.000 -0.033 0.000 0.826 162 A HN 0.315 nan 8.150 nan 0.000 0.444 163 V N 0.537 120.330 119.914 -0.202 0.000 2.220 163 V HA -0.361 3.759 4.120 -0.000 0.000 0.250 163 V C 2.429 178.417 176.094 -0.176 0.000 1.056 163 V CA 2.287 64.420 62.300 -0.279 0.000 1.016 163 V CB -1.009 30.420 31.823 -0.656 0.000 0.639 163 V HN 0.587 nan 8.190 nan 0.000 0.446 164 I N -0.258 120.211 120.570 -0.168 0.000 2.087 164 I HA -0.405 3.765 4.170 -0.000 0.000 0.240 164 I C 2.870 178.946 176.117 -0.067 0.000 1.054 164 I CA 2.190 63.428 61.300 -0.103 0.000 1.311 164 I CB -0.662 37.288 38.000 -0.083 0.000 1.024 164 I HN 0.435 nan 8.210 nan 0.000 0.402 165 Q N -0.016 119.749 119.800 -0.058 0.000 2.156 165 Q HA -0.288 4.052 4.340 -0.000 0.000 0.211 165 Q C 2.168 178.149 176.000 -0.032 0.000 0.995 165 Q CA 1.918 57.699 55.803 -0.037 0.000 0.877 165 Q CB -0.382 28.338 28.738 -0.031 0.000 0.920 165 Q HN 0.435 nan 8.270 nan 0.000 0.416 166 L N 0.547 121.746 121.223 -0.040 0.000 1.950 166 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 166 L C 2.022 178.877 176.870 -0.025 0.000 1.079 166 L CA 1.642 56.465 54.840 -0.028 0.000 0.754 166 L CB -0.872 41.169 42.059 -0.029 0.000 0.889 166 L HN 0.170 nan 8.230 nan 0.000 0.433 167 L N -0.326 120.875 121.223 -0.037 0.000 1.944 167 L HA -0.227 4.112 4.340 -0.000 0.000 0.218 167 L C 1.283 178.140 176.870 -0.021 0.000 1.075 167 L CA 1.349 56.172 54.840 -0.028 0.000 0.767 167 L CB -1.027 41.008 42.059 -0.040 0.000 0.890 167 L HN 0.199 nan 8.230 nan 0.000 0.434 168 K N 1.649 122.032 120.400 -0.029 0.000 2.062 168 K HA 0.011 4.331 4.320 -0.000 0.000 0.251 168 K C 0.014 176.605 176.600 -0.015 0.000 1.113 168 K CA 0.623 56.898 56.287 -0.021 0.000 1.096 168 K CB -0.265 32.219 32.500 -0.026 0.000 1.099 168 K HN 0.503 nan 8.250 nan 0.000 0.350 169 S N -0.463 115.232 115.700 -0.008 0.000 4.553 169 S HA -0.020 4.450 4.470 -0.000 0.000 0.049 169 S C 0.075 174.676 174.600 0.002 0.000 0.861 169 S CA -0.687 57.511 58.200 -0.004 0.000 0.875 169 S CB -0.572 62.625 63.200 -0.006 0.000 0.541 169 S HN 0.340 nan 8.310 nan 0.000 0.788 170 T N 0.117 114.675 114.554 0.006 0.000 3.192 170 T HA 0.563 4.913 4.350 -0.000 0.000 0.295 170 T C 1.567 176.279 174.700 0.020 0.000 0.947 170 T CA 0.383 62.490 62.100 0.012 0.000 0.916 170 T CB 0.586 69.461 68.868 0.012 0.000 1.169 170 T HN 1.620 nan 8.240 nan 0.000 0.540 171 G N 2.194 111.006 108.800 0.021 0.000 2.270 171 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.268 171 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.268 171 G C 0.239 175.168 174.900 0.048 0.000 0.982 171 G CA 0.274 45.392 45.100 0.030 0.000 0.628 171 G HN 0.567 nan 8.290 nan 0.000 0.544 172 L N 1.401 122.653 121.223 0.047 0.000 2.525 172 L HA 0.114 4.454 4.340 -0.000 0.000 0.278 172 L C 1.528 178.459 176.870 0.101 0.000 1.218 172 L CA -0.506 54.378 54.840 0.073 0.000 0.878 172 L CB 0.348 42.437 42.059 0.050 0.000 1.127 172 L HN 0.352 nan 8.230 nan 0.000 0.492 173 H N 5.653 124.756 119.070 0.056 0.000 2.948 173 H HA -0.015 4.541 4.556 -0.000 0.000 0.351 173 H C -1.840 173.545 175.328 0.095 0.000 1.079 173 H CA -0.946 55.153 56.048 0.085 0.000 1.407 173 H CB 1.414 31.247 29.762 0.118 0.000 1.373 173 H HN 0.374 nan 8.280 nan 0.000 0.605 174 P HA -0.196 nan 4.420 nan 0.000 0.216 174 P C 1.451 178.794 177.300 0.073 0.000 1.153 174 P CA 1.168 64.166 63.100 -0.171 0.000 0.858 174 P CB -0.203 31.354 31.700 -0.238 0.000 0.789 175 F N 0.956 120.973 119.950 0.111 0.000 2.192 175 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 175 F C 1.727 177.626 175.800 0.166 0.000 1.079 175 F CA 1.527 59.672 58.000 0.242 0.000 1.303 175 F CB -0.629 38.599 39.000 0.379 0.000 1.024 175 F HN -0.007 nan 8.300 nan 0.000 0.494 176 E N -0.545 119.706 120.200 0.084 0.000 2.033 176 E HA -0.114 4.236 4.350 -0.000 0.000 0.189 176 E C 2.274 178.833 176.600 -0.068 0.000 0.979 176 E CA 1.242 57.587 56.400 -0.090 0.000 0.802 176 E CB -0.584 29.138 29.700 0.037 0.000 0.763 176 E HN 0.180 nan 8.360 nan 0.000 0.449 177 V N 1.749 121.661 119.914 -0.003 0.000 2.511 177 V HA -0.350 3.770 4.120 -0.000 0.000 0.257 177 V C 2.091 178.171 176.094 -0.024 0.000 1.088 177 V CA 1.976 64.268 62.300 -0.013 0.000 1.098 177 V CB -0.770 31.047 31.823 -0.009 0.000 0.674 177 V HN 0.346 nan 8.190 nan 0.000 0.470 178 A N -1.250 121.554 122.820 -0.028 0.000 1.843 178 A HA -0.113 4.207 4.320 -0.000 0.000 0.213 178 A C 2.138 179.687 177.584 -0.058 0.000 1.239 178 A CA 1.030 53.056 52.037 -0.018 0.000 0.606 178 A CB -0.552 18.465 19.000 0.030 0.000 0.903 178 A HN 0.436 nan 8.150 nan 0.000 0.455 179 Q N 0.136 119.829 119.800 -0.179 0.000 2.082 179 Q HA -0.231 4.109 4.340 -0.000 0.000 0.211 179 Q C 2.159 178.112 176.000 -0.077 0.000 1.002 179 Q CA 1.862 57.555 55.803 -0.183 0.000 0.868 179 Q CB -0.889 27.636 28.738 -0.354 0.000 0.931 179 Q HN 0.689 nan 8.270 nan 0.000 0.414 180 L N -0.294 120.887 121.223 -0.069 0.000 2.129 180 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 180 L C 2.334 179.223 176.870 0.032 0.000 1.087 180 L CA 1.256 56.086 54.840 -0.017 0.000 0.757 180 L CB -0.828 41.221 42.059 -0.017 0.000 0.896 180 L HN 0.312 nan 8.230 nan 0.000 0.434 181 G N -0.443 108.375 108.800 0.030 0.000 2.454 181 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.214 181 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.214 181 G C 1.591 176.608 174.900 0.195 0.000 1.217 181 G CA 0.783 45.935 45.100 0.088 0.000 0.799 181 G HN 0.480 nan 8.290 nan 0.000 0.538 182 S N -0.466 115.311 115.700 0.129 0.000 2.603 182 S HA 0.345 4.815 4.470 -0.000 0.000 0.220 182 S C 0.658 175.306 174.600 0.081 0.000 0.967 182 S CA -0.166 58.115 58.200 0.135 0.000 0.920 182 S CB 0.040 63.309 63.200 0.115 0.000 0.773 182 S HN 0.125 nan 8.310 nan 0.000 0.529 183 L N 2.606 123.862 121.223 0.054 0.000 2.301 183 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 183 L C 0.277 177.161 176.870 0.024 0.000 1.022 183 L CA -0.830 54.026 54.840 0.026 0.000 0.854 183 L CB 1.117 43.174 42.059 -0.004 0.000 1.226 183 L HN 0.238 nan 8.230 nan 0.000 0.429 184 A N 3.077 125.905 122.820 0.014 0.000 2.567 184 A HA 0.212 4.532 4.320 -0.000 0.000 0.240 184 A C -0.161 177.424 177.584 0.002 0.000 1.053 184 A CA 0.305 52.341 52.037 -0.001 0.000 0.755 184 A CB -0.097 18.888 19.000 -0.025 0.000 0.978 184 A HN 0.780 nan 8.150 nan 0.000 0.507 185 C N 1.594 120.897 119.300 0.005 0.000 3.086 185 C HA 0.580 5.040 4.460 -0.000 0.000 0.311 185 C C 0.490 175.481 174.990 0.003 0.000 1.260 185 C CA -0.610 58.410 59.018 0.003 0.000 1.426 185 C CB 1.946 29.689 27.740 0.005 0.000 1.826 185 C HN 1.035 nan 8.230 nan 0.000 0.474 186 D N 0.257 120.657 120.400 0.000 0.000 3.206 186 D HA 0.129 4.769 4.640 -0.000 0.000 0.267 186 D C 0.391 176.692 176.300 0.002 0.000 1.506 186 D CA 0.767 54.767 54.000 0.000 0.000 1.173 186 D CB -0.328 40.470 40.800 -0.003 0.000 1.141 186 D HN 0.586 nan 8.370 nan 0.000 0.350 187 T N 0.766 115.321 114.554 0.001 0.000 2.849 187 T HA 0.432 4.782 4.350 -0.000 0.000 0.284 187 T C 1.200 175.902 174.700 0.002 0.000 1.004 187 T CA -0.127 61.974 62.100 0.002 0.000 1.021 187 T CB 1.612 70.481 68.868 0.001 0.000 1.013 187 T HN 0.103 nan 8.240 nan 0.000 0.527 188 A N 0.250 123.071 122.820 0.003 0.000 2.067 188 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 188 A C 2.032 179.617 177.584 0.002 0.000 1.158 188 A CA 1.112 53.151 52.037 0.003 0.000 0.661 188 A CB -0.537 18.465 19.000 0.004 0.000 0.801 188 A HN 0.901 nan 8.150 nan 0.000 0.452 189 D N -0.357 120.044 120.400 0.001 0.000 2.084 189 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 189 D C 1.906 178.205 176.300 -0.000 0.000 0.985 189 D CA 1.481 55.481 54.000 0.001 0.000 0.826 189 D CB -0.116 40.684 40.800 0.001 0.000 0.978 189 D HN 0.655 nan 8.370 nan 0.000 0.456 190 E N 0.045 120.244 120.200 -0.001 0.000 2.110 190 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 190 E C 1.813 178.411 176.600 -0.004 0.000 0.988 190 E CA 0.919 57.318 56.400 -0.002 0.000 0.804 190 E CB 0.057 29.756 29.700 -0.002 0.000 0.745 190 E HN 0.215 nan 8.360 nan 0.000 0.458 191 A N 1.856 124.674 122.820 -0.003 0.000 1.819 191 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 191 A C 1.898 179.477 177.584 -0.009 0.000 1.226 191 A CA 1.399 53.432 52.037 -0.006 0.000 0.608 191 A CB -0.475 18.523 19.000 -0.002 0.000 0.877 191 A HN 0.089 nan 8.150 nan 0.000 0.452 192 K N -0.036 120.362 120.400 -0.004 0.000 2.444 192 K HA -0.134 4.186 4.320 -0.000 0.000 0.200 192 K C 1.691 178.290 176.600 -0.002 0.000 1.045 192 K CA 1.635 57.920 56.287 -0.002 0.000 0.934 192 K CB -0.705 31.796 32.500 0.002 0.000 0.756 192 K HN 0.566 nan 8.250 nan 0.000 0.477 193 T N 1.216 115.769 114.554 -0.003 0.000 2.925 193 T HA 0.101 4.451 4.350 -0.000 0.000 0.245 193 T C 1.903 176.602 174.700 -0.003 0.000 1.025 193 T CA 0.325 62.424 62.100 -0.001 0.000 1.149 193 T CB 0.054 68.921 68.868 -0.000 0.000 0.866 193 T HN 0.091 nan 8.240 nan 0.000 0.437 194 L N 0.545 121.764 121.223 -0.008 0.000 2.376 194 L HA 0.265 4.605 4.340 -0.000 0.000 0.219 194 L C 0.603 177.457 176.870 -0.025 0.000 1.133 194 L CA 0.911 55.744 54.840 -0.012 0.000 0.816 194 L CB -0.196 41.854 42.059 -0.016 0.000 0.933 194 L HN 0.224 nan 8.230 nan 0.000 0.449 195 I N 0.378 120.930 120.570 -0.030 0.000 2.954 195 I HA 0.134 4.304 4.170 -0.000 0.000 0.312 195 I C -1.372 174.737 176.117 -0.013 0.000 1.391 195 I CA -1.202 60.070 61.300 -0.047 0.000 0.906 195 I CB 0.847 38.803 38.000 -0.073 0.000 2.079 195 I HN -0.139 nan 8.210 nan 0.000 0.618 196 P HA -0.310 nan 4.420 nan 0.000 0.217 196 P C 1.759 179.071 177.300 0.019 0.000 1.162 196 P CA 2.244 65.353 63.100 0.014 0.000 0.901 196 P CB -0.004 31.709 31.700 0.022 0.000 0.793 197 S N 0.366 116.085 115.700 0.033 0.000 2.414 197 S HA -0.252 4.218 4.470 -0.000 0.000 0.241 197 S C 2.036 176.652 174.600 0.026 0.000 1.079 197 S CA 1.745 59.966 58.200 0.035 0.000 1.087 197 S CB -1.898 61.340 63.200 0.063 0.000 0.927 197 S HN 0.094 nan 8.310 nan 0.000 0.456 198 L N 1.212 122.447 121.223 0.020 0.000 1.900 198 L HA -0.215 4.125 4.340 -0.000 0.000 0.230 198 L C 2.131 179.011 176.870 0.015 0.000 1.089 198 L CA 1.618 56.469 54.840 0.017 0.000 0.807 198 L CB -1.387 40.676 42.059 0.007 0.000 0.895 198 L HN 0.389 nan 8.230 nan 0.000 0.430 199 N N -0.572 118.135 118.700 0.011 0.000 1.320 199 N HA -0.321 4.419 4.740 -0.000 0.000 0.139 199 N C 1.006 176.523 175.510 0.011 0.000 0.550 199 N CA 2.130 55.186 53.050 0.010 0.000 1.036 199 N CB -1.377 37.116 38.487 0.010 0.000 1.344 199 N HN 0.407 nan 8.380 nan 0.000 0.468 200 N N 2.400 121.107 118.700 0.012 0.000 2.137 200 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 200 N C 1.438 176.956 175.510 0.014 0.000 1.017 200 N CA 1.582 54.639 53.050 0.012 0.000 0.859 200 N CB -0.289 38.205 38.487 0.012 0.000 1.002 200 N HN 0.549 nan 8.380 nan 0.000 0.428 201 K N 0.756 121.167 120.400 0.018 0.000 1.977 201 K HA -0.108 4.212 4.320 -0.000 0.000 0.231 201 K C 1.179 177.790 176.600 0.018 0.000 1.040 201 K CA 1.054 57.354 56.287 0.022 0.000 1.029 201 K CB -0.243 32.274 32.500 0.028 0.000 0.737 201 K HN 0.190 nan 8.250 nan 0.000 0.446 202 I N 1.048 121.628 120.570 0.017 0.000 2.392 202 I HA 0.024 4.194 4.170 -0.000 0.000 0.295 202 I C 0.423 176.546 176.117 0.011 0.000 0.985 202 I CA -0.547 60.761 61.300 0.014 0.000 1.221 202 I CB 1.497 39.505 38.000 0.014 0.000 1.366 202 I HN 0.435 nan 8.210 nan 0.000 0.467 203 S N 4.927 120.633 115.700 0.010 0.000 2.614 203 S HA -0.019 4.451 4.470 -0.000 0.000 0.251 203 S C 0.670 175.274 174.600 0.008 0.000 1.388 203 S CA 0.041 58.246 58.200 0.008 0.000 0.973 203 S CB 0.551 63.755 63.200 0.008 0.000 0.926 203 S HN 0.711 nan 8.310 nan 0.000 0.580 204 D N 0.519 120.923 120.400 0.007 0.000 2.110 204 D HA -0.046 4.594 4.640 -0.000 0.000 0.202 204 D C 1.572 177.876 176.300 0.006 0.000 0.975 204 D CA 1.111 55.114 54.000 0.006 0.000 0.839 204 D CB -0.559 40.244 40.800 0.005 0.000 0.996 204 D HN 0.591 nan 8.370 nan 0.000 0.464 205 D N 1.124 121.527 120.400 0.006 0.000 2.092 205 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 205 D C 1.938 178.243 176.300 0.007 0.000 0.994 205 D CA 0.805 54.808 54.000 0.006 0.000 0.828 205 D CB -0.077 40.726 40.800 0.006 0.000 0.963 205 D HN 0.146 nan 8.370 nan 0.000 0.450 206 E N 1.024 121.229 120.200 0.007 0.000 2.035 206 E HA -0.190 4.160 4.350 -0.000 0.000 0.204 206 E C 2.394 178.999 176.600 0.009 0.000 1.025 206 E CA 0.595 57.000 56.400 0.008 0.000 0.835 206 E CB -0.666 29.039 29.700 0.008 0.000 0.764 206 E HN 0.280 nan 8.360 nan 0.000 0.457 207 L N 0.957 122.185 121.223 0.009 0.000 2.081 207 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 207 L C 2.457 179.333 176.870 0.010 0.000 1.080 207 L CA 1.953 56.799 54.840 0.009 0.000 0.754 207 L CB -0.195 41.869 42.059 0.008 0.000 0.893 207 L HN 0.073 nan 8.230 nan 0.000 0.433 208 E N 0.399 120.604 120.200 0.009 0.000 2.077 208 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 208 E C 2.166 178.773 176.600 0.011 0.000 0.989 208 E CA 1.497 57.903 56.400 0.009 0.000 0.800 208 E CB -0.028 29.676 29.700 0.007 0.000 0.746 208 E HN 0.430 nan 8.360 nan 0.000 0.452 209 R N 0.063 120.570 120.500 0.011 0.000 2.127 209 R HA -0.160 4.180 4.340 -0.000 0.000 0.228 209 R C 2.584 178.893 176.300 0.016 0.000 1.125 209 R CA 1.998 58.106 56.100 0.012 0.000 0.904 209 R CB -1.017 29.290 30.300 0.011 0.000 0.831 209 R HN 0.257 nan 8.270 nan 0.000 0.431 210 I N 1.318 121.898 120.570 0.016 0.000 2.147 210 I HA -0.389 3.781 4.170 -0.000 0.000 0.245 210 I C 2.599 178.734 176.117 0.029 0.000 1.059 210 I CA 1.560 62.872 61.300 0.020 0.000 1.320 210 I CB -0.653 37.356 38.000 0.015 0.000 1.021 210 I HN 0.201 nan 8.210 nan 0.000 0.415 211 L N 0.623 121.861 121.223 0.026 0.000 1.978 211 L HA -0.288 4.052 4.340 -0.000 0.000 0.218 211 L C 2.757 179.648 176.870 0.036 0.000 1.075 211 L CA 1.903 56.762 54.840 0.031 0.000 0.767 211 L CB -0.499 41.572 42.059 0.020 0.000 0.890 211 L HN 0.232 nan 8.230 nan 0.000 0.434 212 K N -0.856 119.560 120.400 0.026 0.000 2.160 212 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 212 K C 2.027 178.647 176.600 0.034 0.000 1.047 212 K CA 1.158 57.459 56.287 0.024 0.000 0.930 212 K CB -0.148 32.362 32.500 0.017 0.000 0.720 212 K HN 0.226 nan 8.250 nan 0.000 0.450 213 E N 1.094 121.317 120.200 0.039 0.000 2.106 213 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 213 E C 1.957 178.605 176.600 0.080 0.000 0.984 213 E CA 0.936 57.365 56.400 0.048 0.000 0.806 213 E CB -0.008 29.715 29.700 0.038 0.000 0.750 213 E HN 0.287 nan 8.360 nan 0.000 0.458 214 L N 0.663 121.946 121.223 0.100 0.000 2.023 214 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 214 L C 2.373 179.322 176.870 0.131 0.000 1.073 214 L CA 1.503 56.453 54.840 0.183 0.000 0.745 214 L CB -0.962 41.223 42.059 0.210 0.000 0.900 214 L HN 0.093 nan 8.230 nan 0.000 0.435 215 S N -0.604 115.133 115.700 0.062 0.000 2.571 215 S HA -0.174 4.296 4.470 -0.000 0.000 0.245 215 S C 1.369 175.978 174.600 0.014 0.000 0.976 215 S CA 1.516 59.724 58.200 0.012 0.000 0.954 215 S CB -0.528 62.674 63.200 0.003 0.000 0.756 215 S HN 0.434 nan 8.310 nan 0.000 0.535 216 N N 1.279 120.006 118.700 0.045 0.000 2.413 216 N HA 0.294 5.034 4.740 -0.000 0.000 0.193 216 N C 1.530 177.077 175.510 0.063 0.000 1.043 216 N CA 0.736 53.811 53.050 0.042 0.000 0.910 216 N CB -0.299 38.215 38.487 0.045 0.000 1.111 216 N HN 0.273 nan 8.380 nan 0.000 0.452 217 L N 0.965 122.259 121.223 0.119 0.000 2.187 217 L HA -0.065 4.275 4.340 -0.000 0.000 0.213 217 L C 0.584 177.569 176.870 0.193 0.000 1.100 217 L CA 0.581 55.532 54.840 0.184 0.000 0.765 217 L CB -0.624 41.592 42.059 0.261 0.000 0.904 217 L HN 0.377 nan 8.230 nan 0.000 0.437 218 E N 1.860 122.104 120.200 0.072 0.000 2.733 218 E HA -0.117 4.233 4.350 -0.000 0.000 0.228 218 E C -0.198 176.315 176.600 -0.145 0.000 1.213 218 E CA -0.307 55.944 56.400 -0.248 0.000 0.940 218 E CB -0.175 29.395 29.700 -0.215 0.000 1.065 218 E HN 0.129 nan 8.360 nan 0.000 0.490 219 T N 4.705 119.206 114.554 -0.089 0.000 2.777 219 T HA -0.100 4.250 4.350 -0.000 0.000 0.273 219 T C 0.861 175.566 174.700 0.007 0.000 1.016 219 T CA 0.141 62.240 62.100 -0.002 0.000 1.156 219 T CB 0.072 68.960 68.868 0.034 0.000 1.019 219 T HN 0.321 nan 8.240 nan 0.000 0.503 220 L N 2.589 123.825 121.223 0.022 0.000 2.294 220 L HA 0.321 4.661 4.340 -0.000 0.000 0.203 220 L C 0.263 177.224 176.870 0.151 0.000 1.150 220 L CA -0.354 54.520 54.840 0.057 0.000 0.847 220 L CB -0.051 42.023 42.059 0.025 0.000 1.231 220 L HN 0.523 nan 8.230 nan 0.000 0.568 221 Y N 0.000 120.256 120.300 -0.073 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.055 58.100 -0.075 0.000 1.940 221 Y CB 0.000 38.406 38.460 -0.090 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758