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 1dyj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 I N 1.692 122.329 120.570 0.112 0.000 2.493 2 I HA 0.604 4.773 4.170 -0.000 0.000 0.298 2 I C -0.448 175.758 176.117 0.149 0.000 0.998 2 I CA -0.480 60.891 61.300 0.119 0.000 1.137 2 I CB 2.330 40.439 38.000 0.182 0.000 1.310 2 I HN 0.720 nan 8.210 nan 0.000 0.445 3 S N 5.433 121.211 115.700 0.131 0.000 2.599 3 S HA 0.734 5.204 4.470 -0.000 0.000 0.294 3 S C -0.995 173.706 174.600 0.169 0.000 1.094 3 S CA -0.632 57.692 58.200 0.208 0.000 0.931 3 S CB 2.123 65.523 63.200 0.333 0.000 1.093 3 S HN 0.203 nan 8.310 nan 0.000 0.488 4 L N 1.754 123.111 121.223 0.223 0.000 2.346 4 L HA 0.654 4.994 4.340 -0.000 0.000 0.274 4 L C -0.692 176.314 176.870 0.227 0.000 1.007 4 L CA -0.366 54.621 54.840 0.245 0.000 0.818 4 L CB 1.470 43.703 42.059 0.289 0.000 1.284 4 L HN 0.688 nan 8.230 nan 0.000 0.424 5 I N 2.308 123.015 120.570 0.229 0.000 2.447 5 I HA 0.846 5.016 4.170 -0.000 0.000 0.287 5 I C -1.011 175.261 176.117 0.259 0.000 1.023 5 I CA -0.084 61.322 61.300 0.176 0.000 1.083 5 I CB 1.287 39.261 38.000 -0.044 0.000 1.245 5 I HN 0.726 nan 8.210 nan 0.000 0.434 6 A N 5.361 128.240 122.820 0.099 0.000 2.610 6 A HA 0.911 5.231 4.320 -0.000 0.000 0.291 6 A C -1.689 175.888 177.584 -0.010 0.000 1.086 6 A CA -0.448 51.631 52.037 0.069 0.000 0.677 6 A CB 1.569 20.360 19.000 -0.349 0.000 1.278 6 A HN 0.924 nan 8.150 nan 0.000 0.414 7 A N 0.520 123.375 122.820 0.058 0.000 2.303 7 A HA 0.727 5.047 4.320 -0.000 0.000 0.320 7 A C -1.384 176.184 177.584 -0.027 0.000 1.192 7 A CA -0.302 51.730 52.037 -0.008 0.000 0.821 7 A CB 0.398 19.445 19.000 0.079 0.000 1.188 7 A HN 0.847 nan 8.150 nan 0.000 0.492 8 L N 1.924 123.066 121.223 -0.136 0.000 2.341 8 L HA 0.714 5.054 4.340 -0.000 0.000 0.278 8 L C 0.734 177.586 176.870 -0.030 0.000 1.005 8 L CA 0.059 54.874 54.840 -0.042 0.000 0.818 8 L CB 1.409 43.437 42.059 -0.053 0.000 1.259 8 L HN 0.870 nan 8.230 nan 0.000 0.418 9 A N 2.908 125.764 122.820 0.060 0.000 2.301 9 A HA 0.697 5.017 4.320 -0.000 0.000 0.287 9 A C -0.047 177.587 177.584 0.083 0.000 1.274 9 A CA -0.546 51.518 52.037 0.046 0.000 0.865 9 A CB 0.303 19.427 19.000 0.205 0.000 1.324 9 A HN 0.390 nan 8.150 nan 0.000 0.508 10 V N 1.231 121.195 119.914 0.083 0.000 2.901 10 V HA 0.078 4.198 4.120 -0.000 0.000 0.307 10 V C 0.320 176.484 176.094 0.118 0.000 1.084 10 V CA 1.481 63.833 62.300 0.088 0.000 1.184 10 V CB 0.118 31.987 31.823 0.077 0.000 0.941 10 V HN 0.975 nan 8.190 nan 0.000 0.493 11 D N 2.401 122.874 120.400 0.122 0.000 3.041 11 D HA -0.215 4.425 4.640 -0.000 0.000 0.220 11 D C 0.897 177.351 176.300 0.258 0.000 1.157 11 D CA 1.107 55.207 54.000 0.167 0.000 0.876 11 D CB -0.859 40.054 40.800 0.188 0.000 1.107 11 D HN 0.894 nan 8.370 nan 0.000 0.422 12 R N -2.921 117.708 120.500 0.214 0.000 3.770 12 R HA -0.210 4.130 4.340 -0.000 0.000 0.305 12 R C 0.005 176.434 176.300 0.215 0.000 1.184 12 R CA 0.758 57.012 56.100 0.256 0.000 0.823 12 R CB -2.262 28.247 30.300 0.349 0.000 1.285 12 R HN 0.222 nan 8.270 nan 0.000 0.499 13 V N 2.303 122.271 119.914 0.089 0.000 2.585 13 V HA 0.016 4.136 4.120 -0.000 0.000 0.296 13 V C 1.923 178.054 176.094 0.062 0.000 1.035 13 V CA 1.133 63.364 62.300 -0.116 0.000 1.084 13 V CB 0.837 32.617 31.823 -0.072 0.000 0.953 13 V HN 0.397 nan 8.190 nan 0.000 0.483 14 I N 1.766 122.366 120.570 0.049 0.000 4.471 14 I HA 0.615 4.785 4.170 -0.000 0.000 0.326 14 I C 0.776 176.964 176.117 0.120 0.000 1.300 14 I CA 0.254 61.660 61.300 0.177 0.000 1.237 14 I CB 0.847 39.030 38.000 0.305 0.000 1.195 14 I HN 0.609 nan 8.210 nan 0.000 0.427 15 G N 1.580 110.392 108.800 0.021 0.000 2.696 15 G HA2 0.715 4.675 3.960 -0.000 0.000 0.295 15 G HA3 0.715 4.675 3.960 -0.000 0.000 0.295 15 G C -1.437 173.425 174.900 -0.063 0.000 1.398 15 G CA -0.600 44.489 45.100 -0.018 0.000 0.920 15 G HN 0.013 nan 8.290 nan 0.000 0.492 16 M N -0.081 119.471 119.600 -0.081 0.000 2.755 16 M HA 0.378 4.858 4.480 -0.000 0.000 0.298 16 M C 1.152 177.417 176.300 -0.060 0.000 1.251 16 M CA -0.743 54.510 55.300 -0.078 0.000 0.817 16 M CB 2.766 35.296 32.600 -0.117 0.000 1.760 16 M HN 0.677 nan 8.290 nan 0.000 0.473 17 E N 0.459 120.631 120.200 -0.046 0.000 2.077 17 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 17 E C 0.061 176.634 176.600 -0.046 0.000 0.989 17 E CA 1.076 57.456 56.400 -0.034 0.000 0.800 17 E CB 0.259 29.944 29.700 -0.025 0.000 0.746 17 E HN 0.427 nan 8.360 nan 0.000 0.452 18 N N -0.797 117.863 118.700 -0.066 0.000 2.813 18 N HA 0.335 5.075 4.740 -0.000 0.000 0.320 18 N C -0.668 174.769 175.510 -0.123 0.000 1.315 18 N CA -0.349 52.653 53.050 -0.079 0.000 0.871 18 N CB 0.638 39.081 38.487 -0.074 0.000 1.241 18 N HN -0.036 nan 8.380 nan 0.000 0.602 19 A N 0.835 123.574 122.820 -0.135 0.000 2.561 19 A HA 0.104 4.424 4.320 -0.000 0.000 0.234 19 A C 0.611 178.015 177.584 -0.300 0.000 1.055 19 A CA 0.028 51.948 52.037 -0.195 0.000 0.756 19 A CB -0.250 18.649 19.000 -0.168 0.000 0.986 19 A HN 0.462 nan 8.150 nan 0.000 0.505 20 M N 3.164 122.473 119.600 -0.485 0.000 2.248 20 M HA 0.128 4.608 4.480 -0.000 0.000 0.345 20 M C -1.772 174.051 176.300 -0.795 0.000 1.243 20 M CA -2.025 52.751 55.300 -0.873 0.000 1.090 20 M CB -0.401 31.198 32.600 -1.667 0.000 1.683 20 M HN 0.396 nan 8.290 nan 0.000 0.450 21 P HA 0.204 nan 4.420 nan 0.000 0.218 21 P C -1.515 175.790 177.300 0.008 0.000 1.793 21 P CA 0.032 63.001 63.100 -0.218 0.000 0.941 21 P CB -0.831 30.835 31.700 -0.058 0.000 1.919 22 W N -0.817 120.480 121.300 -0.004 0.000 3.137 22 W HA 0.573 5.232 4.660 -0.000 0.000 0.324 22 W C -1.641 174.892 176.519 0.023 0.000 1.253 22 W CA -1.276 56.094 57.345 0.040 0.000 1.183 22 W CB 0.186 29.535 29.460 -0.186 0.000 1.424 22 W HN -0.214 nan 8.180 nan 0.000 0.566 23 N N 2.056 120.996 118.700 0.400 0.000 2.573 23 N HA 0.434 5.174 4.740 -0.000 0.000 0.262 23 N C -1.742 173.858 175.510 0.150 0.000 1.029 23 N CA -0.499 52.681 53.050 0.217 0.000 0.882 23 N CB 0.714 39.277 38.487 0.125 0.000 1.204 23 N HN 0.669 nan 8.380 nan 0.000 0.519 24 L N 5.127 126.415 121.223 0.108 0.000 2.581 24 L HA 0.428 4.768 4.340 -0.000 0.000 0.241 24 L C -1.478 175.339 176.870 -0.089 0.000 1.265 24 L CA -1.538 53.247 54.840 -0.092 0.000 0.954 24 L CB 1.587 43.473 42.059 -0.288 0.000 1.269 24 L HN 0.286 nan 8.230 nan 0.000 0.475 25 P HA -0.198 nan 4.420 nan 0.000 0.218 25 P C 1.477 178.760 177.300 -0.028 0.000 1.148 25 P CA 1.172 64.260 63.100 -0.021 0.000 0.822 25 P CB 0.407 32.103 31.700 -0.007 0.000 0.784 26 A N -0.318 122.441 122.820 -0.103 0.000 2.014 26 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 26 A C 2.131 179.759 177.584 0.074 0.000 1.163 26 A CA 1.788 53.803 52.037 -0.038 0.000 0.652 26 A CB -1.319 17.640 19.000 -0.069 0.000 0.808 26 A HN 0.140 nan 8.150 nan 0.000 0.449 27 D N -0.141 120.220 120.400 -0.064 0.000 2.149 27 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 27 D C 1.776 178.202 176.300 0.211 0.000 0.972 27 D CA 0.912 54.980 54.000 0.113 0.000 0.835 27 D CB -0.162 40.587 40.800 -0.085 0.000 0.966 27 D HN 0.395 nan 8.370 nan 0.000 0.476 28 L N -0.029 121.257 121.223 0.105 0.000 2.141 28 L HA -0.005 4.334 4.340 -0.000 0.000 0.209 28 L C 2.513 179.479 176.870 0.160 0.000 1.094 28 L CA 0.937 55.847 54.840 0.118 0.000 0.763 28 L CB -0.417 41.663 42.059 0.036 0.000 0.908 28 L HN 0.065 nan 8.230 nan 0.000 0.437 29 A N -0.159 122.739 122.820 0.129 0.000 1.930 29 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 29 A C 2.153 179.803 177.584 0.110 0.000 1.175 29 A CA 1.221 53.321 52.037 0.105 0.000 0.627 29 A CB -0.869 18.184 19.000 0.087 0.000 0.815 29 A HN 0.714 nan 8.150 nan 0.000 0.443 30 W N -0.280 120.970 121.300 -0.083 0.000 2.388 30 W HA -0.191 4.469 4.660 -0.000 0.000 0.294 30 W C 1.729 178.150 176.519 -0.163 0.000 1.212 30 W CA 1.497 58.694 57.345 -0.246 0.000 1.271 30 W CB -0.519 28.576 29.460 -0.608 0.000 1.126 30 W HN 0.386 nan 8.180 nan 0.000 0.535 31 F N 2.265 122.139 119.950 -0.127 0.000 2.113 31 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 31 F C 2.664 178.307 175.800 -0.262 0.000 1.103 31 F CA 2.805 60.678 58.000 -0.211 0.000 1.248 31 F CB -0.678 38.309 39.000 -0.022 0.000 0.999 31 F HN -0.239 nan 8.300 nan 0.000 0.475 32 K N 0.515 120.936 120.400 0.035 0.000 2.002 32 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 32 K C 2.492 178.950 176.600 -0.238 0.000 1.048 32 K CA 1.689 57.937 56.287 -0.066 0.000 0.930 32 K CB -0.372 32.142 32.500 0.023 0.000 0.714 32 K HN 0.285 nan 8.250 nan 0.000 0.438 33 R N 0.446 120.801 120.500 -0.242 0.000 2.117 33 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 33 R C 1.178 177.218 176.300 -0.433 0.000 1.143 33 R CA 1.936 57.865 56.100 -0.286 0.000 0.968 33 R CB -0.213 29.926 30.300 -0.269 0.000 0.863 33 R HN 0.263 nan 8.270 nan 0.000 0.444 34 N N -0.404 117.902 118.700 -0.657 0.000 2.353 34 N HA -0.035 4.705 4.740 -0.000 0.000 0.185 34 N C 0.664 175.726 175.510 -0.746 0.000 1.098 34 N CA 1.314 53.883 53.050 -0.801 0.000 0.872 34 N CB 0.952 38.705 38.487 -1.224 0.000 0.970 34 N HN 0.483 nan 8.380 nan 0.000 0.467 35 T N -2.699 111.456 114.554 -0.664 0.000 2.975 35 T HA 0.197 4.547 4.350 -0.000 0.000 0.257 35 T C 0.614 175.102 174.700 -0.354 0.000 1.003 35 T CA -0.373 61.376 62.100 -0.585 0.000 0.932 35 T CB 0.183 68.578 68.868 -0.787 0.000 1.087 35 T HN -0.146 nan 8.240 nan 0.000 0.512 36 L N 3.413 124.462 121.223 -0.290 0.000 2.525 36 L HA 0.184 4.523 4.340 -0.000 0.000 0.278 36 L C 0.167 176.941 176.870 -0.159 0.000 1.218 36 L CA 1.220 55.950 54.840 -0.184 0.000 0.878 36 L CB -0.431 41.537 42.059 -0.152 0.000 1.127 36 L HN 0.345 nan 8.230 nan 0.000 0.492 37 D N 1.598 121.926 120.400 -0.119 0.000 3.041 37 D HA -0.204 4.435 4.640 -0.000 0.000 0.220 37 D C -0.192 176.044 176.300 -0.108 0.000 1.157 37 D CA 0.956 54.896 54.000 -0.100 0.000 0.876 37 D CB -0.834 39.914 40.800 -0.088 0.000 1.107 37 D HN 0.602 nan 8.370 nan 0.000 0.422 38 K N -0.112 120.209 120.400 -0.132 0.000 2.395 38 K HA 0.572 4.891 4.320 -0.000 0.000 0.247 38 K C -2.693 173.833 176.600 -0.123 0.000 0.973 38 K CA -1.694 54.514 56.287 -0.131 0.000 0.828 38 K CB 2.523 34.920 32.500 -0.172 0.000 1.272 38 K HN -0.220 nan 8.250 nan 0.000 0.439 39 P HA 0.129 nan 4.420 nan 0.000 0.277 39 P C -1.089 176.134 177.300 -0.129 0.000 1.240 39 P CA -0.624 62.413 63.100 -0.104 0.000 0.798 39 P CB 0.895 32.544 31.700 -0.086 0.000 0.979 40 V N 0.294 120.133 119.914 -0.125 0.000 2.638 40 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 40 V C -0.562 175.450 176.094 -0.135 0.000 1.052 40 V CA -0.821 61.402 62.300 -0.127 0.000 0.885 40 V CB 1.613 33.387 31.823 -0.081 0.000 0.999 40 V HN 0.293 nan 8.190 nan 0.000 0.424 41 I N 6.607 127.073 120.570 -0.174 0.000 2.377 41 I HA 0.714 4.884 4.170 -0.000 0.000 0.293 41 I C 0.078 176.091 176.117 -0.173 0.000 0.987 41 I CA -0.480 60.699 61.300 -0.202 0.000 1.185 41 I CB 1.758 39.565 38.000 -0.322 0.000 1.341 41 I HN 0.906 nan 8.210 nan 0.000 0.455 42 M N 4.045 123.567 119.600 -0.130 0.000 2.622 42 M HA 0.744 5.224 4.480 -0.000 0.000 0.276 42 M C -0.567 175.704 176.300 -0.049 0.000 1.265 42 M CA -0.725 54.524 55.300 -0.084 0.000 0.850 42 M CB 1.885 34.474 32.600 -0.018 0.000 1.720 42 M HN 0.464 nan 8.290 nan 0.000 0.465 43 G N 0.431 109.230 108.800 -0.002 0.000 2.580 43 G HA2 0.384 4.344 3.960 -0.000 0.000 0.278 43 G HA3 0.384 4.344 3.960 -0.000 0.000 0.278 43 G C 0.190 175.156 174.900 0.110 0.000 1.212 43 G CA -0.574 44.567 45.100 0.069 0.000 0.939 43 G HN 1.017 nan 8.290 nan 0.000 0.513 44 R N -1.268 119.315 120.500 0.137 0.000 2.092 44 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 44 R C 1.982 178.295 176.300 0.021 0.000 1.119 44 R CA 1.395 57.565 56.100 0.116 0.000 0.970 44 R CB -0.379 29.960 30.300 0.065 0.000 0.864 44 R HN 0.755 nan 8.270 nan 0.000 0.440 45 H N -0.549 118.600 119.070 0.131 0.000 2.353 45 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 45 H C 1.868 177.227 175.328 0.053 0.000 1.090 45 H CA 1.912 58.008 56.048 0.080 0.000 1.327 45 H CB -0.143 29.649 29.762 0.050 0.000 1.383 45 H HN 0.272 nan 8.280 nan 0.000 0.508 46 T N 1.432 116.079 114.554 0.156 0.000 2.788 46 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 46 T C 1.744 176.492 174.700 0.080 0.000 1.044 46 T CA 0.993 63.141 62.100 0.080 0.000 1.139 46 T CB -0.337 68.561 68.868 0.050 0.000 0.867 46 T HN 0.564 nan 8.240 nan 0.000 0.454 47 W N 2.165 123.430 121.300 -0.059 0.000 2.354 47 W HA -0.139 4.521 4.660 -0.000 0.000 0.315 47 W C 1.714 178.203 176.519 -0.050 0.000 1.206 47 W CA 1.206 58.502 57.345 -0.082 0.000 1.290 47 W CB -0.221 29.160 29.460 -0.132 0.000 1.152 47 W HN 0.355 nan 8.180 nan 0.000 0.489 48 E N 0.376 120.388 120.200 -0.314 0.000 2.209 48 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 48 E C 2.293 178.707 176.600 -0.309 0.000 0.993 48 E CA 1.662 57.830 56.400 -0.387 0.000 0.819 48 E CB -0.224 29.396 29.700 -0.134 0.000 0.745 48 E HN 0.146 nan 8.360 nan 0.000 0.477 49 S N 0.637 116.218 115.700 -0.199 0.000 2.371 49 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 49 S C 1.991 176.462 174.600 -0.214 0.000 1.029 49 S CA 0.547 58.651 58.200 -0.160 0.000 0.978 49 S CB -0.055 63.088 63.200 -0.095 0.000 0.833 49 S HN 0.209 nan 8.310 nan 0.000 0.466 50 I N 0.809 121.223 120.570 -0.261 0.000 2.208 50 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 50 I C 2.248 178.182 176.117 -0.306 0.000 1.097 50 I CA 1.191 62.337 61.300 -0.257 0.000 1.363 50 I CB -0.568 37.324 38.000 -0.180 0.000 1.051 50 I HN 0.535 nan 8.210 nan 0.000 0.413 51 G N 0.666 109.182 108.800 -0.472 0.000 3.211 51 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.206 51 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.206 51 G C 0.377 175.019 174.900 -0.430 0.000 1.418 51 G CA 0.096 44.971 45.100 -0.377 0.000 0.958 51 G HN 0.455 nan 8.290 nan 0.000 0.567 52 R N 0.258 120.564 120.500 -0.323 0.000 2.885 52 R HA 0.753 5.093 4.340 -0.000 0.000 0.260 52 R C -3.294 173.019 176.300 0.023 0.000 1.107 52 R CA -1.924 54.085 56.100 -0.151 0.000 0.978 52 R CB -0.025 30.252 30.300 -0.038 0.000 1.227 52 R HN 0.224 nan 8.270 nan 0.000 0.473 53 P HA 0.136 nan 4.420 nan 0.000 0.271 53 P C -0.658 176.726 177.300 0.140 0.000 1.218 53 P CA -0.236 63.047 63.100 0.304 0.000 0.780 53 P CB 0.467 32.283 31.700 0.193 0.000 0.901 54 L N 5.446 126.745 121.223 0.127 0.000 2.418 54 L HA 0.202 4.542 4.340 -0.000 0.000 0.274 54 L C -1.747 175.152 176.870 0.049 0.000 1.135 54 L CA -1.738 53.153 54.840 0.085 0.000 0.870 54 L CB -0.003 42.126 42.059 0.117 0.000 1.154 54 L HN 0.224 nan 8.230 nan 0.000 0.462 55 P HA 0.043 nan 4.420 nan 0.000 0.268 55 P C 0.742 178.041 177.300 -0.002 0.000 1.205 55 P CA 0.257 63.366 63.100 0.015 0.000 0.771 55 P CB 0.841 32.547 31.700 0.010 0.000 0.858 56 G N 1.443 110.235 108.800 -0.012 0.000 2.153 56 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 56 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 56 G C 0.132 175.006 174.900 -0.043 0.000 0.994 56 G CA 0.088 45.172 45.100 -0.028 0.000 0.698 56 G HN 0.660 nan 8.290 nan 0.000 0.521 57 R N -1.009 119.469 120.500 -0.038 0.000 2.774 57 R HA 0.587 4.926 4.340 -0.000 0.000 0.272 57 R C -0.270 175.998 176.300 -0.054 0.000 1.000 57 R CA -0.942 55.123 56.100 -0.057 0.000 0.906 57 R CB 1.406 31.668 30.300 -0.063 0.000 1.227 57 R HN 0.135 nan 8.270 nan 0.000 0.468 58 K N 1.673 122.031 120.400 -0.069 0.000 2.285 58 K HA 0.215 4.534 4.320 -0.000 0.000 0.286 58 K C -0.811 175.729 176.600 -0.100 0.000 1.072 58 K CA -0.245 55.996 56.287 -0.077 0.000 0.913 58 K CB 0.568 33.023 32.500 -0.076 0.000 1.067 58 K HN 0.475 nan 8.250 nan 0.000 0.479 59 N N 5.533 124.159 118.700 -0.123 0.000 2.414 59 N HA 0.202 4.942 4.740 -0.000 0.000 0.256 59 N C -0.802 174.544 175.510 -0.274 0.000 1.029 59 N CA -0.198 52.748 53.050 -0.173 0.000 0.948 59 N CB 0.983 39.362 38.487 -0.179 0.000 1.102 59 N HN 0.446 nan 8.380 nan 0.000 0.496 60 I N 3.505 123.922 120.570 -0.255 0.000 2.389 60 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 60 I C -0.576 175.329 176.117 -0.353 0.000 0.999 60 I CA -0.759 60.367 61.300 -0.289 0.000 1.129 60 I CB 1.325 39.223 38.000 -0.170 0.000 1.288 60 I HN 0.251 nan 8.210 nan 0.000 0.444 61 I N 7.336 127.575 120.570 -0.551 0.000 2.321 61 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 61 I C -0.354 175.636 176.117 -0.212 0.000 0.998 61 I CA -0.516 60.465 61.300 -0.531 0.000 1.227 61 I CB 1.286 38.621 38.000 -1.109 0.000 1.368 61 I HN 0.334 nan 8.210 nan 0.000 0.466 62 L N 7.173 128.356 121.223 -0.068 0.000 2.261 62 L HA 0.727 5.067 4.340 -0.000 0.000 0.289 62 L C -0.018 176.914 176.870 0.102 0.000 1.059 62 L CA 0.671 55.543 54.840 0.052 0.000 0.816 62 L CB 0.454 42.576 42.059 0.106 0.000 1.191 62 L HN 0.687 nan 8.230 nan 0.000 0.431 63 S N 2.431 118.220 115.700 0.147 0.000 2.588 63 S HA 0.449 4.919 4.470 -0.000 0.000 0.269 63 S C 0.290 174.970 174.600 0.133 0.000 1.157 63 S CA -0.132 58.167 58.200 0.166 0.000 0.824 63 S CB 1.658 65.007 63.200 0.249 0.000 1.126 63 S HN 0.531 nan 8.310 nan 0.000 0.464 64 S N 0.715 116.477 115.700 0.104 0.000 2.478 64 S HA 0.200 4.670 4.470 -0.000 0.000 0.222 64 S C 0.373 174.998 174.600 0.042 0.000 1.008 64 S CA 0.462 58.703 58.200 0.067 0.000 0.928 64 S CB -0.100 63.136 63.200 0.061 0.000 0.781 64 S HN 0.657 nan 8.310 nan 0.000 0.518 65 Q N 1.449 121.275 119.800 0.042 0.000 2.237 65 Q HA 0.390 4.730 4.340 -0.000 0.000 0.219 65 Q C -2.495 173.438 176.000 -0.112 0.000 0.999 65 Q CA -1.814 53.976 55.803 -0.021 0.000 0.959 65 Q CB -0.208 28.520 28.738 -0.017 0.000 1.173 65 Q HN 0.066 nan 8.270 nan 0.000 0.527 66 P HA 0.130 nan 4.420 nan 0.000 0.275 66 P C -0.440 176.438 177.300 -0.703 0.000 1.227 66 P CA -0.292 62.611 63.100 -0.329 0.000 0.781 66 P CB 0.458 32.015 31.700 -0.238 0.000 0.906 67 G N 0.870 109.032 108.800 -1.063 0.000 2.365 67 G HA2 0.233 4.193 3.960 -0.000 0.000 0.249 67 G HA3 0.233 4.193 3.960 -0.000 0.000 0.249 67 G C 0.992 175.138 174.900 -1.257 0.000 1.288 67 G CA -0.017 43.671 45.100 -2.353 0.000 0.887 67 G HN 0.595 nan 8.290 nan 0.000 0.524 68 T N -1.099 112.852 114.554 -1.006 0.000 3.086 68 T HA 0.156 4.506 4.350 -0.000 0.000 0.250 68 T C 0.285 175.044 174.700 0.098 0.000 1.074 68 T CA 0.168 62.136 62.100 -0.221 0.000 0.988 68 T CB 0.222 69.090 68.868 0.001 0.000 0.988 68 T HN 0.428 nan 8.240 nan 0.000 0.530 69 D N 0.163 120.755 120.400 0.319 0.000 2.964 69 D HA 0.212 4.852 4.640 -0.000 0.000 0.234 69 D C -0.691 175.821 176.300 0.353 0.000 1.223 69 D CA -0.356 53.867 54.000 0.372 0.000 0.889 69 D CB 2.268 43.359 40.800 0.485 0.000 1.609 69 D HN -0.015 nan 8.370 nan 0.000 0.523 70 D N 2.166 122.679 120.400 0.187 0.000 2.328 70 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 70 D C 1.204 177.559 176.300 0.093 0.000 1.066 70 D CA 0.162 54.241 54.000 0.131 0.000 0.861 70 D CB 0.564 41.409 40.800 0.075 0.000 0.912 70 D HN 0.297 nan 8.370 nan 0.000 0.521 71 R N 0.359 120.913 120.500 0.090 0.000 2.317 71 R HA 0.118 4.457 4.340 -0.000 0.000 0.208 71 R C 0.874 177.144 176.300 -0.050 0.000 0.914 71 R CA 0.122 56.246 56.100 0.041 0.000 1.060 71 R CB 0.791 31.144 30.300 0.087 0.000 1.015 71 R HN 0.082 nan 8.270 nan 0.000 0.498 72 V N -3.710 116.124 119.914 -0.132 0.000 3.167 72 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 72 V C -0.456 175.445 176.094 -0.321 0.000 1.207 72 V CA -0.962 61.137 62.300 -0.336 0.000 1.059 72 V CB 2.165 33.545 31.823 -0.738 0.000 1.079 72 V HN -0.193 nan 8.190 nan 0.000 0.446 73 T N 1.675 115.998 114.554 -0.385 0.000 2.767 73 T HA 0.536 4.886 4.350 -0.000 0.000 0.284 73 T C -1.161 173.318 174.700 -0.368 0.000 0.973 73 T CA 0.314 62.277 62.100 -0.230 0.000 0.996 73 T CB 0.556 69.341 68.868 -0.139 0.000 0.927 73 T HN 0.663 nan 8.240 nan 0.000 0.456 74 W N 3.261 124.480 121.300 -0.135 0.000 2.478 74 W HA 0.598 5.258 4.660 -0.000 0.000 0.318 74 W C -0.129 176.346 176.519 -0.073 0.000 1.062 74 W CA -0.771 56.499 57.345 -0.126 0.000 1.210 74 W CB 1.022 30.409 29.460 -0.123 0.000 1.325 74 W HN 0.533 nan 8.180 nan 0.000 0.496 75 V N 0.395 120.391 119.914 0.136 0.000 2.962 75 V HA 0.568 4.688 4.120 -0.000 0.000 0.313 75 V C 0.138 176.296 176.094 0.105 0.000 1.099 75 V CA -1.299 61.056 62.300 0.093 0.000 0.971 75 V CB 2.496 34.350 31.823 0.052 0.000 1.028 75 V HN 0.632 nan 8.190 nan 0.000 0.430 76 K N 1.401 121.849 120.400 0.079 0.000 2.358 76 K HA 0.342 4.662 4.320 -0.000 0.000 0.200 76 K C 0.398 177.030 176.600 0.053 0.000 1.030 76 K CA 0.768 57.096 56.287 0.068 0.000 1.097 76 K CB 0.895 33.424 32.500 0.049 0.000 0.862 76 K HN 0.992 nan 8.250 nan 0.000 0.534 77 S N -1.829 113.902 115.700 0.051 0.000 2.596 77 S HA 0.268 4.738 4.470 -0.000 0.000 0.270 77 S C 0.969 175.592 174.600 0.039 0.000 1.155 77 S CA -0.861 57.357 58.200 0.030 0.000 0.827 77 S CB 1.588 64.793 63.200 0.009 0.000 1.130 77 S HN -0.225 nan 8.310 nan 0.000 0.467 78 V N 1.298 121.200 119.914 -0.021 0.000 2.287 78 V HA -0.158 3.961 4.120 -0.000 0.000 0.248 78 V C 2.098 178.192 176.094 -0.001 0.000 1.053 78 V CA 2.437 64.689 62.300 -0.081 0.000 1.027 78 V CB -0.874 30.736 31.823 -0.355 0.000 0.646 78 V HN 0.921 nan 8.190 nan 0.000 0.447 79 D N -0.549 119.839 120.400 -0.020 0.000 2.144 79 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 79 D C 2.178 178.498 176.300 0.034 0.000 0.984 79 D CA 1.317 55.321 54.000 0.007 0.000 0.834 79 D CB -0.106 40.691 40.800 -0.006 0.000 0.955 79 D HN 0.552 nan 8.370 nan 0.000 0.465 80 E N 0.267 120.488 120.200 0.036 0.000 2.051 80 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 80 E C 2.064 178.697 176.600 0.055 0.000 0.991 80 E CA 1.063 57.488 56.400 0.041 0.000 0.799 80 E CB 0.010 29.735 29.700 0.041 0.000 0.748 80 E HN 0.187 nan 8.360 nan 0.000 0.449 81 A N 0.980 123.854 122.820 0.090 0.000 1.883 81 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 81 A C 2.158 179.805 177.584 0.105 0.000 1.186 81 A CA 1.350 53.453 52.037 0.110 0.000 0.624 81 A CB -0.672 18.478 19.000 0.250 0.000 0.822 81 A HN 0.262 nan 8.150 nan 0.000 0.444 82 I N -0.341 120.315 120.570 0.144 0.000 2.179 82 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 82 I C 2.988 179.141 176.117 0.061 0.000 1.088 82 I CA 1.234 62.606 61.300 0.120 0.000 1.357 82 I CB -0.623 37.454 38.000 0.130 0.000 1.051 82 I HN 0.378 nan 8.210 nan 0.000 0.409 83 A N 0.919 123.767 122.820 0.047 0.000 1.972 83 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 83 A C 2.498 180.092 177.584 0.017 0.000 1.169 83 A CA 1.740 53.794 52.037 0.028 0.000 0.635 83 A CB -0.680 18.334 19.000 0.023 0.000 0.810 83 A HN 0.458 nan 8.150 nan 0.000 0.446 84 A N -1.329 121.501 122.820 0.017 0.000 2.125 84 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 84 A C 2.057 179.635 177.584 -0.011 0.000 1.156 84 A CA 1.472 53.509 52.037 0.000 0.000 0.671 84 A CB -1.052 17.945 19.000 -0.006 0.000 0.794 84 A HN 0.611 nan 8.150 nan 0.000 0.459 85 C N -1.735 117.562 119.300 -0.005 0.000 2.468 85 C HA 0.425 4.885 4.460 -0.000 0.000 0.277 85 C C 1.913 176.896 174.990 -0.013 0.000 1.400 85 C CA 0.180 59.188 59.018 -0.016 0.000 1.770 85 C CB -1.571 26.162 27.740 -0.011 0.000 1.905 85 C HN 1.056 nan 8.230 nan 0.000 0.519 86 G N 0.490 109.288 108.800 -0.003 0.000 2.553 86 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.242 86 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.242 86 G C -0.500 174.400 174.900 -0.001 0.000 1.277 86 G CA 0.079 45.177 45.100 -0.003 0.000 0.910 86 G HN 0.363 nan 8.290 nan 0.000 0.576 87 D N 1.468 121.866 120.400 -0.004 0.000 2.631 87 D HA 0.399 5.039 4.640 -0.000 0.000 0.227 87 D C 0.773 177.068 176.300 -0.008 0.000 1.146 87 D CA 0.744 54.742 54.000 -0.003 0.000 1.009 87 D CB 0.080 40.879 40.800 -0.003 0.000 1.057 87 D HN 0.812 nan 8.370 nan 0.000 0.509 88 V N -0.065 119.843 119.914 -0.009 0.000 3.019 88 V HA 0.530 4.650 4.120 -0.000 0.000 0.317 88 V C -1.714 174.374 176.094 -0.010 0.000 1.094 88 V CA -1.425 60.865 62.300 -0.015 0.000 1.000 88 V CB 1.463 33.270 31.823 -0.027 0.000 1.060 88 V HN -0.065 nan 8.190 nan 0.000 0.443 89 P HA 0.076 nan 4.420 nan 0.000 0.216 89 P C 0.140 177.439 177.300 -0.001 0.000 1.153 89 P CA 1.031 64.127 63.100 -0.007 0.000 0.844 89 P CB 0.344 32.036 31.700 -0.013 0.000 0.787 90 E N -0.556 119.635 120.200 -0.016 0.000 2.292 90 E HA 0.482 4.832 4.350 -0.000 0.000 0.272 90 E C -1.271 175.307 176.600 -0.037 0.000 0.881 90 E CA -0.711 55.682 56.400 -0.012 0.000 0.754 90 E CB 1.571 31.267 29.700 -0.007 0.000 1.201 90 E HN -0.114 nan 8.360 nan 0.000 0.425 91 I N 4.339 124.895 120.570 -0.024 0.000 2.378 91 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 91 I C -0.330 175.735 176.117 -0.086 0.000 0.992 91 I CA -0.706 60.560 61.300 -0.057 0.000 1.154 91 I CB 1.334 39.315 38.000 -0.031 0.000 1.315 91 I HN 0.393 nan 8.210 nan 0.000 0.448 92 M N 6.552 126.066 119.600 -0.143 0.000 2.238 92 M HA 0.422 4.902 4.480 -0.000 0.000 0.350 92 M C -0.640 175.556 176.300 -0.174 0.000 1.138 92 M CA -0.788 54.413 55.300 -0.164 0.000 1.040 92 M CB 1.538 33.978 32.600 -0.266 0.000 1.639 92 M HN 0.130 nan 8.290 nan 0.000 0.451 93 V N 5.469 125.301 119.914 -0.137 0.000 2.370 93 V HA 0.344 4.464 4.120 -0.000 0.000 0.279 93 V C 0.927 177.036 176.094 0.026 0.000 1.029 93 V CA -0.388 61.797 62.300 -0.191 0.000 0.870 93 V CB 1.227 32.888 31.823 -0.271 0.000 0.984 93 V HN 0.882 nan 8.190 nan 0.000 0.451 94 I N 2.165 122.733 120.570 -0.003 0.000 3.914 94 I HA 0.768 4.938 4.170 -0.000 0.000 0.333 94 I C 0.716 176.809 176.117 -0.039 0.000 1.449 94 I CA 0.131 61.526 61.300 0.157 0.000 1.135 94 I CB -0.039 38.128 38.000 0.278 0.000 1.073 94 I HN 0.760 nan 8.210 nan 0.000 0.401 95 G N 0.485 108.961 108.800 -0.540 0.000 2.631 95 G HA2 0.070 4.030 3.960 -0.000 0.000 0.504 95 G HA3 0.070 4.030 3.960 -0.000 0.000 0.504 95 G C -0.073 174.605 174.900 -0.371 0.000 1.306 95 G CA -0.582 43.944 45.100 -0.957 0.000 0.897 95 G HN 0.657 nan 8.290 nan 0.000 0.520 96 G N -1.036 107.615 108.800 -0.248 0.000 2.582 96 G HA2 0.617 4.577 3.960 -0.000 0.000 0.232 96 G HA3 0.617 4.577 3.960 -0.000 0.000 0.232 96 G C 1.730 176.485 174.900 -0.241 0.000 1.458 96 G CA 1.105 46.058 45.100 -0.246 0.000 1.062 96 G HN 2.031 nan 8.290 nan 0.000 0.566 97 G N 0.057 108.901 108.800 0.073 0.000 2.766 97 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.222 97 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.222 97 G C 1.934 176.901 174.900 0.111 0.000 1.225 97 G CA 1.410 46.618 45.100 0.179 0.000 0.784 97 G HN 0.399 nan 8.290 nan 0.000 0.631 98 R N -0.056 120.481 120.500 0.062 0.000 2.091 98 R HA -0.043 4.297 4.340 -0.000 0.000 0.238 98 R C 2.850 179.197 176.300 0.079 0.000 1.136 98 R CA 1.174 57.312 56.100 0.062 0.000 0.959 98 R CB -1.239 29.092 30.300 0.052 0.000 0.856 98 R HN 0.395 nan 8.270 nan 0.000 0.437 99 V N 0.067 120.007 119.914 0.043 0.000 2.358 99 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 99 V C 2.003 178.205 176.094 0.180 0.000 1.047 99 V CA 1.449 63.813 62.300 0.106 0.000 1.035 99 V CB -0.638 31.171 31.823 -0.024 0.000 0.658 99 V HN 0.157 nan 8.190 nan 0.000 0.452 100 Y N 0.624 120.990 120.300 0.111 0.000 2.181 100 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 100 Y C 2.614 178.521 175.900 0.012 0.000 1.146 100 Y CA 1.126 59.250 58.100 0.040 0.000 1.164 100 Y CB -0.560 37.812 38.460 -0.148 0.000 0.982 100 Y HN 0.309 nan 8.280 nan 0.000 0.515 101 E N 0.066 120.358 120.200 0.153 0.000 2.058 101 E HA -0.277 4.072 4.350 -0.000 0.000 0.194 101 E C 2.032 178.687 176.600 0.091 0.000 0.997 101 E CA 1.663 58.110 56.400 0.078 0.000 0.801 101 E CB -0.167 29.571 29.700 0.063 0.000 0.746 101 E HN 0.628 nan 8.360 nan 0.000 0.450 102 Q N -0.917 118.943 119.800 0.099 0.000 2.170 102 Q HA -0.131 4.208 4.340 -0.000 0.000 0.203 102 Q C 1.628 177.593 176.000 -0.057 0.000 0.976 102 Q CA 1.148 56.951 55.803 0.001 0.000 0.858 102 Q CB -0.014 28.688 28.738 -0.060 0.000 0.907 102 Q HN 0.253 nan 8.270 nan 0.000 0.433 103 F N -0.873 119.121 119.950 0.074 0.000 2.746 103 F HA 0.049 4.576 4.527 -0.000 0.000 0.297 103 F C 1.614 177.484 175.800 0.117 0.000 1.113 103 F CA -0.223 57.833 58.000 0.092 0.000 1.367 103 F CB 0.121 39.185 39.000 0.106 0.000 1.111 103 F HN 0.024 nan 8.300 nan 0.000 0.590 104 L N 1.912 123.298 121.223 0.272 0.000 2.051 104 L HA -0.139 4.201 4.340 -0.000 0.000 0.214 104 L C -0.790 176.228 176.870 0.247 0.000 1.076 104 L CA 2.307 57.288 54.840 0.234 0.000 0.758 104 L CB -1.609 40.532 42.059 0.135 0.000 0.890 104 L HN -0.090 nan 8.230 nan 0.000 0.433 105 P HA -0.136 nan 4.420 nan 0.000 0.222 105 P C 0.926 178.306 177.300 0.132 0.000 1.147 105 P CA 1.454 64.638 63.100 0.139 0.000 0.790 105 P CB -0.025 31.722 31.700 0.078 0.000 0.780 106 K N -1.394 119.097 120.400 0.152 0.000 2.367 106 K HA 0.293 4.613 4.320 -0.000 0.000 0.194 106 K C 0.838 177.555 176.600 0.195 0.000 1.027 106 K CA -0.084 56.289 56.287 0.144 0.000 1.075 106 K CB 0.376 32.955 32.500 0.132 0.000 0.845 106 K HN 0.022 nan 8.250 nan 0.000 0.529 107 A N 1.502 124.480 122.820 0.264 0.000 2.425 107 A HA 0.083 4.403 4.320 -0.000 0.000 0.249 107 A C 0.731 178.511 177.584 0.327 0.000 1.084 107 A CA -0.092 52.131 52.037 0.310 0.000 0.781 107 A CB 0.540 19.756 19.000 0.359 0.000 1.019 107 A HN 0.039 nan 8.150 nan 0.000 0.490 108 Q N 0.215 120.178 119.800 0.271 0.000 2.350 108 Q HA 0.204 4.544 4.340 -0.000 0.000 0.225 108 Q C 0.204 176.404 176.000 0.334 0.000 0.878 108 Q CA 0.894 56.821 55.803 0.206 0.000 0.935 108 Q CB 0.496 29.300 28.738 0.110 0.000 1.099 108 Q HN 0.780 nan 8.270 nan 0.000 0.527 109 K N -0.014 120.603 120.400 0.362 0.000 2.527 109 K HA 0.541 4.861 4.320 -0.000 0.000 0.260 109 K C -1.587 175.091 176.600 0.130 0.000 0.937 109 K CA -0.429 56.021 56.287 0.272 0.000 0.826 109 K CB 1.430 33.984 32.500 0.090 0.000 1.359 109 K HN -0.077 nan 8.250 nan 0.000 0.434 110 L N 3.696 124.874 121.223 -0.075 0.000 2.356 110 L HA 0.490 4.830 4.340 -0.000 0.000 0.277 110 L C -1.370 175.398 176.870 -0.169 0.000 0.996 110 L CA -1.014 53.716 54.840 -0.184 0.000 0.822 110 L CB 1.336 43.071 42.059 -0.540 0.000 1.256 110 L HN 0.589 nan 8.230 nan 0.000 0.413 111 Y N 3.995 124.266 120.300 -0.048 0.000 2.345 111 Y HA 0.600 5.150 4.550 -0.000 0.000 0.331 111 Y C -0.224 175.711 175.900 0.057 0.000 0.959 111 Y CA -0.485 57.676 58.100 0.102 0.000 1.204 111 Y CB 1.395 39.902 38.460 0.078 0.000 1.135 111 Y HN 0.339 nan 8.280 nan 0.000 0.477 112 L N 2.716 124.013 121.223 0.124 0.000 2.354 112 L HA 0.692 5.032 4.340 -0.000 0.000 0.269 112 L C -0.314 176.469 176.870 -0.146 0.000 1.005 112 L CA -0.824 53.911 54.840 -0.174 0.000 0.819 112 L CB 2.347 44.074 42.059 -0.553 0.000 1.311 112 L HN 0.431 nan 8.230 nan 0.000 0.423 113 T N 0.758 115.189 114.554 -0.205 0.000 2.809 113 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 113 T C -0.524 173.978 174.700 -0.330 0.000 1.015 113 T CA -0.524 61.489 62.100 -0.144 0.000 0.954 113 T CB 0.052 68.931 68.868 0.017 0.000 0.950 113 T HN 0.307 nan 8.240 nan 0.000 0.450 114 H N 3.562 122.574 119.070 -0.096 0.000 2.604 114 H HA 0.419 4.975 4.556 -0.000 0.000 0.306 114 H C -0.053 175.185 175.328 -0.151 0.000 1.075 114 H CA -0.295 55.689 56.048 -0.106 0.000 1.357 114 H CB 1.063 30.789 29.762 -0.059 0.000 1.426 114 H HN 0.481 nan 8.280 nan 0.000 0.470 115 I N 2.189 122.681 120.570 -0.129 0.000 2.441 115 I HA -0.007 4.163 4.170 -0.000 0.000 0.295 115 I C 0.468 176.514 176.117 -0.118 0.000 0.994 115 I CA -0.734 60.420 61.300 -0.243 0.000 1.144 115 I CB 1.659 39.244 38.000 -0.691 0.000 1.314 115 I HN 0.446 nan 8.210 nan 0.000 0.445 116 D N 6.030 126.417 120.400 -0.022 0.000 2.551 116 D HA 0.429 5.069 4.640 -0.000 0.000 0.223 116 D C -0.608 175.762 176.300 0.116 0.000 1.144 116 D CA 0.135 54.172 54.000 0.063 0.000 1.025 116 D CB 0.146 41.015 40.800 0.115 0.000 1.085 116 D HN 0.580 nan 8.370 nan 0.000 0.506 117 A N 1.997 124.852 122.820 0.059 0.000 2.398 117 A HA 0.687 5.007 4.320 -0.000 0.000 0.301 117 A C -0.282 177.377 177.584 0.124 0.000 1.041 117 A CA -0.659 51.452 52.037 0.123 0.000 0.711 117 A CB 1.297 20.294 19.000 -0.006 0.000 1.240 117 A HN 0.314 nan 8.150 nan 0.000 0.420 118 E N 0.837 121.116 120.200 0.132 0.000 2.109 118 E HA 0.617 4.967 4.350 -0.000 0.000 0.278 118 E C -0.341 176.324 176.600 0.108 0.000 0.954 118 E CA -0.160 56.304 56.400 0.106 0.000 0.779 118 E CB 0.959 30.711 29.700 0.086 0.000 1.093 118 E HN 2.111 nan 8.360 nan 0.000 0.401 119 V N -1.220 118.756 119.914 0.103 0.000 3.130 119 V HA 0.685 4.805 4.120 -0.000 0.000 0.310 119 V C -0.162 175.971 176.094 0.065 0.000 1.158 119 V CA -1.169 61.179 62.300 0.080 0.000 1.029 119 V CB 2.097 33.964 31.823 0.074 0.000 1.057 119 V HN 0.719 nan 8.190 nan 0.000 0.436 120 E N 0.910 121.138 120.200 0.047 0.000 2.194 120 E HA 0.575 4.925 4.350 -0.000 0.000 0.284 120 E C 0.049 176.667 176.600 0.030 0.000 1.035 120 E CA 0.050 56.483 56.400 0.054 0.000 0.836 120 E CB 1.364 31.091 29.700 0.045 0.000 1.070 120 E HN 1.120 nan 8.360 nan 0.000 0.401 121 G N 2.775 111.596 108.800 0.036 0.000 2.509 121 G HA2 0.075 4.035 3.960 -0.000 0.000 0.328 121 G HA3 0.075 4.035 3.960 -0.000 0.000 0.328 121 G C 0.109 175.016 174.900 0.012 0.000 1.194 121 G CA -0.341 44.724 45.100 -0.058 0.000 0.967 121 G HN 0.601 nan 8.290 nan 0.000 0.488 122 D N -1.436 118.950 120.400 -0.023 0.000 2.414 122 D HA 0.081 4.721 4.640 -0.000 0.000 0.237 122 D C 1.439 177.790 176.300 0.085 0.000 0.975 122 D CA 1.280 55.300 54.000 0.035 0.000 0.917 122 D CB 0.427 41.228 40.800 0.002 0.000 1.061 122 D HN 0.505 nan 8.370 nan 0.000 0.480 123 T N -2.025 112.540 114.554 0.018 0.000 2.924 123 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 123 T C -0.461 174.204 174.700 -0.058 0.000 1.045 123 T CA -0.911 61.258 62.100 0.115 0.000 1.015 123 T CB 1.942 70.872 68.868 0.103 0.000 1.103 123 T HN 0.069 nan 8.240 nan 0.000 0.496 124 H N -0.283 118.877 119.070 0.150 0.000 2.894 124 H HA 0.428 4.984 4.556 -0.000 0.000 0.368 124 H C -1.294 174.176 175.328 0.238 0.000 1.181 124 H CA -0.713 55.450 56.048 0.192 0.000 1.146 124 H CB 2.063 31.914 29.762 0.147 0.000 1.839 124 H HN 0.601 nan 8.280 nan 0.000 0.557 125 F N 3.496 123.586 119.950 0.233 0.000 2.429 125 F HA 0.196 4.723 4.527 -0.000 0.000 0.348 125 F C -1.910 174.000 175.800 0.185 0.000 1.109 125 F CA -1.730 56.360 58.000 0.151 0.000 1.232 125 F CB 0.623 39.646 39.000 0.038 0.000 1.157 125 F HN 0.271 nan 8.300 nan 0.000 0.564 126 P HA -0.036 nan 4.420 nan 0.000 0.268 126 P C -1.049 176.311 177.300 0.100 0.000 1.208 126 P CA -0.052 62.989 63.100 -0.098 0.000 0.777 126 P CB 0.468 32.047 31.700 -0.201 0.000 0.875 127 D N 0.894 121.369 120.400 0.124 0.000 2.351 127 D HA 0.142 4.781 4.640 -0.000 0.000 0.251 127 D C -0.619 175.816 176.300 0.224 0.000 1.137 127 D CA 0.181 54.273 54.000 0.153 0.000 0.879 127 D CB -0.085 40.757 40.800 0.070 0.000 1.181 127 D HN 0.225 nan 8.370 nan 0.000 0.448 128 Y N -0.432 119.951 120.300 0.139 0.000 2.509 128 Y HA 0.516 5.066 4.550 -0.000 0.000 0.341 128 Y C -0.211 175.808 175.900 0.198 0.000 1.038 128 Y CA -1.412 56.787 58.100 0.165 0.000 1.089 128 Y CB 0.769 39.233 38.460 0.007 0.000 1.241 128 Y HN 0.090 nan 8.280 nan 0.000 0.468 129 E N 4.055 124.488 120.200 0.389 0.000 2.046 129 E HA 0.290 4.640 4.350 -0.000 0.000 0.279 129 E C -2.208 174.644 176.600 0.421 0.000 0.989 129 E CA -2.248 54.316 56.400 0.273 0.000 0.798 129 E CB 0.887 30.713 29.700 0.210 0.000 1.086 129 E HN 0.724 nan 8.360 nan 0.000 0.399 130 P HA -0.169 nan 4.420 nan 0.000 0.217 130 P C 1.118 178.562 177.300 0.240 0.000 1.148 130 P CA 2.142 65.394 63.100 0.254 0.000 0.834 130 P CB 0.036 31.786 31.700 0.084 0.000 0.783 131 D N -0.518 119.982 120.400 0.166 0.000 2.224 131 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 131 D C 1.466 177.820 176.300 0.090 0.000 0.965 131 D CA 1.060 55.123 54.000 0.106 0.000 0.852 131 D CB -0.975 39.863 40.800 0.064 0.000 0.947 131 D HN 0.154 nan 8.370 nan 0.000 0.494 132 D N -1.616 118.856 120.400 0.119 0.000 2.347 132 D HA 0.151 4.791 4.640 -0.000 0.000 0.213 132 D C -0.379 175.735 176.300 -0.310 0.000 0.985 132 D CA 0.108 54.062 54.000 -0.077 0.000 0.879 132 D CB 0.074 40.834 40.800 -0.066 0.000 0.919 132 D HN 0.663 nan 8.370 nan 0.000 0.526 133 W N 0.769 122.141 121.300 0.120 0.000 2.689 133 W HA 0.398 5.058 4.660 -0.000 0.000 0.340 133 W C 0.057 176.631 176.519 0.091 0.000 1.060 133 W CA -0.973 56.440 57.345 0.115 0.000 1.218 133 W CB 1.231 30.794 29.460 0.171 0.000 1.410 133 W HN -0.369 nan 8.180 nan 0.000 0.528 134 E N 1.464 121.838 120.200 0.290 0.000 2.145 134 E HA 0.341 4.691 4.350 -0.000 0.000 0.270 134 E C -0.753 175.967 176.600 0.200 0.000 0.906 134 E CA -0.466 56.047 56.400 0.189 0.000 0.761 134 E CB 1.449 31.212 29.700 0.106 0.000 1.116 134 E HN 0.246 nan 8.360 nan 0.000 0.408 135 S N 3.314 119.115 115.700 0.169 0.000 2.481 135 S HA 0.115 4.585 4.470 -0.000 0.000 0.276 135 S C 0.667 175.346 174.600 0.130 0.000 1.247 135 S CA -0.383 57.907 58.200 0.150 0.000 1.053 135 S CB 0.644 63.917 63.200 0.120 0.000 0.925 135 S HN 0.518 nan 8.310 nan 0.000 0.491 136 V N 3.476 123.483 119.914 0.154 0.000 3.528 136 V HA 0.607 4.726 4.120 -0.000 0.000 0.294 136 V C -0.246 176.006 176.094 0.262 0.000 1.404 136 V CA -0.283 62.114 62.300 0.161 0.000 1.065 136 V CB -0.835 31.065 31.823 0.127 0.000 0.904 136 V HN 0.721 nan 8.190 nan 0.000 0.435 137 F N 1.013 121.012 119.950 0.081 0.000 2.690 137 F HA 0.689 5.216 4.527 -0.000 0.000 0.311 137 F C -1.065 174.802 175.800 0.112 0.000 1.111 137 F CA 0.170 58.231 58.000 0.102 0.000 1.003 137 F CB 1.448 40.532 39.000 0.140 0.000 1.283 137 F HN 0.153 nan 8.300 nan 0.000 0.442 138 S N 4.165 119.435 115.700 -0.717 0.000 2.533 138 S HA 0.705 5.175 4.470 -0.000 0.000 0.271 138 S C -1.715 172.440 174.600 -0.742 0.000 1.143 138 S CA -0.638 57.250 58.200 -0.520 0.000 0.891 138 S CB 2.107 65.202 63.200 -0.174 0.000 1.105 138 S HN 0.921 nan 8.310 nan 0.000 0.468 139 E N 1.871 121.785 120.200 -0.477 0.000 2.313 139 E HA 0.392 4.742 4.350 -0.000 0.000 0.280 139 E C -1.940 174.436 176.600 -0.374 0.000 0.898 139 E CA -0.561 55.600 56.400 -0.398 0.000 0.803 139 E CB 1.235 30.799 29.700 -0.226 0.000 1.286 139 E HN 0.610 nan 8.360 nan 0.000 0.401 140 F N 4.791 124.426 119.950 -0.525 0.000 2.394 140 F HA 0.415 4.942 4.527 -0.000 0.000 0.340 140 F C -0.582 174.726 175.800 -0.819 0.000 1.105 140 F CA 0.040 57.706 58.000 -0.557 0.000 1.124 140 F CB 0.634 39.410 39.000 -0.374 0.000 1.145 140 F HN 0.455 nan 8.300 nan 0.000 0.505 141 H N 3.954 121.941 119.070 -1.807 0.000 2.806 141 H HA 0.251 4.806 4.556 -0.000 0.000 0.367 141 H C -0.998 173.409 175.328 -1.535 0.000 1.136 141 H CA -0.884 54.297 56.048 -1.445 0.000 1.178 141 H CB 1.903 30.738 29.762 -1.546 0.000 1.718 141 H HN 0.525 nan 8.280 nan 0.000 0.540 142 D N 0.615 120.654 120.400 -0.603 0.000 2.387 142 D HA 0.363 5.003 4.640 -0.000 0.000 0.251 142 D C 0.393 176.593 176.300 -0.165 0.000 1.141 142 D CA -0.452 53.364 54.000 -0.306 0.000 0.987 142 D CB 1.297 42.062 40.800 -0.058 0.000 1.116 142 D HN 0.626 nan 8.370 nan 0.000 0.491 143 A N 0.886 123.675 122.820 -0.051 0.000 2.466 143 A HA 0.398 4.718 4.320 -0.000 0.000 0.238 143 A C 0.067 177.664 177.584 0.021 0.000 1.074 143 A CA 0.050 52.104 52.037 0.027 0.000 0.774 143 A CB 0.163 19.162 19.000 -0.001 0.000 1.015 143 A HN 0.654 nan 8.150 nan 0.000 0.498 144 D N -1.258 119.166 120.400 0.039 0.000 2.895 144 D HA 0.503 5.143 4.640 -0.000 0.000 0.320 144 D C 0.667 176.981 176.300 0.023 0.000 1.249 144 D CA 0.091 54.108 54.000 0.028 0.000 0.997 144 D CB 0.463 41.284 40.800 0.036 0.000 1.430 144 D HN 0.517 nan 8.370 nan 0.000 0.558 145 A N -0.952 121.881 122.820 0.021 0.000 2.024 145 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 145 A C 1.670 179.265 177.584 0.019 0.000 1.164 145 A CA 1.729 53.776 52.037 0.017 0.000 0.643 145 A CB -0.661 18.348 19.000 0.016 0.000 0.806 145 A HN 0.506 nan 8.150 nan 0.000 0.451 146 Q N -1.143 118.672 119.800 0.024 0.000 2.214 146 Q HA 0.153 4.493 4.340 -0.000 0.000 0.229 146 Q C -0.689 175.324 176.000 0.022 0.000 0.835 146 Q CA -0.216 55.599 55.803 0.021 0.000 0.953 146 Q CB 0.536 29.284 28.738 0.017 0.000 1.131 146 Q HN 0.506 nan 8.270 nan 0.000 0.501 147 N N 0.552 119.271 118.700 0.033 0.000 2.407 147 N HA 0.076 4.816 4.740 -0.000 0.000 0.277 147 N C 0.350 175.899 175.510 0.066 0.000 0.995 147 N CA 0.071 53.142 53.050 0.035 0.000 0.903 147 N CB 1.957 40.474 38.487 0.052 0.000 1.218 147 N HN 0.048 nan 8.380 nan 0.000 0.487 148 S N 1.020 116.785 115.700 0.108 0.000 2.447 148 S HA -0.035 4.434 4.470 -0.000 0.000 0.233 148 S C 0.340 174.868 174.600 -0.120 0.000 1.006 148 S CA 0.945 59.181 58.200 0.060 0.000 0.957 148 S CB -0.101 63.211 63.200 0.186 0.000 0.773 148 S HN 0.621 nan 8.310 nan 0.000 0.507 149 H N 0.620 119.719 119.070 0.048 0.000 2.949 149 H HA 0.644 5.200 4.556 -0.000 0.000 0.356 149 H C -0.344 175.019 175.328 0.058 0.000 1.212 149 H CA -0.315 55.756 56.048 0.038 0.000 1.136 149 H CB 1.568 31.326 29.762 -0.005 0.000 1.869 149 H HN 0.242 nan 8.280 nan 0.000 0.556 150 S N 0.678 116.453 115.700 0.125 0.000 2.601 150 S HA 0.524 4.994 4.470 -0.000 0.000 0.271 150 S C -0.958 173.590 174.600 -0.086 0.000 1.305 150 S CA -0.452 57.698 58.200 -0.083 0.000 1.022 150 S CB 0.298 63.452 63.200 -0.078 0.000 0.940 150 S HN 0.621 nan 8.310 nan 0.000 0.525 151 Y N -1.475 118.542 120.300 -0.472 0.000 2.609 151 Y HA 0.754 5.304 4.550 -0.000 0.000 0.336 151 Y C -0.915 174.634 175.900 -0.586 0.000 1.129 151 Y CA -1.707 56.118 58.100 -0.458 0.000 1.040 151 Y CB 0.665 38.818 38.460 -0.513 0.000 1.310 151 Y HN 0.872 nan 8.280 nan 0.000 0.460 152 C N 3.283 122.382 119.300 -0.335 0.000 2.397 152 C HA 0.758 5.218 4.460 -0.000 0.000 0.325 152 C C -1.284 173.563 174.990 -0.239 0.000 1.201 152 C CA -0.797 58.032 59.018 -0.315 0.000 1.377 152 C CB -0.764 26.995 27.740 0.032 0.000 2.038 152 C HN 0.639 nan 8.230 nan 0.000 0.457 153 F N 3.712 123.546 119.950 -0.193 0.000 2.399 153 F HA 0.606 5.133 4.527 -0.000 0.000 0.342 153 F C 0.530 176.253 175.800 -0.128 0.000 1.106 153 F CA -0.028 57.736 58.000 -0.393 0.000 1.196 153 F CB 0.777 39.375 39.000 -0.671 0.000 1.163 153 F HN 0.629 nan 8.300 nan 0.000 0.547 154 E N 2.825 123.168 120.200 0.238 0.000 2.343 154 E HA 0.615 4.965 4.350 -0.000 0.000 0.278 154 E C -1.747 175.053 176.600 0.334 0.000 0.910 154 E CA -0.527 56.039 56.400 0.276 0.000 0.757 154 E CB 1.930 31.787 29.700 0.261 0.000 1.218 154 E HN 0.555 nan 8.360 nan 0.000 0.435 155 I N 4.482 125.247 120.570 0.326 0.000 2.498 155 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 155 I C -1.137 175.031 176.117 0.085 0.000 1.032 155 I CA -0.787 60.582 61.300 0.115 0.000 1.073 155 I CB 1.426 39.460 38.000 0.056 0.000 1.251 155 I HN 0.371 nan 8.210 nan 0.000 0.426 156 L N 6.032 127.266 121.223 0.019 0.000 2.381 156 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 156 L C -0.503 176.521 176.870 0.256 0.000 0.997 156 L CA -0.433 54.500 54.840 0.156 0.000 0.818 156 L CB 1.905 44.063 42.059 0.164 0.000 1.310 156 L HN 0.477 nan 8.230 nan 0.000 0.416 157 E N 1.523 121.914 120.200 0.318 0.000 2.199 157 E HA 0.403 4.753 4.350 -0.000 0.000 0.269 157 E C -0.925 175.771 176.600 0.160 0.000 0.899 157 E CA -1.049 55.497 56.400 0.244 0.000 0.772 157 E CB 2.415 32.175 29.700 0.099 0.000 1.155 157 E HN 0.355 nan 8.360 nan 0.000 0.408 158 R N 2.822 123.244 120.500 -0.130 0.000 2.522 158 R HA 0.068 4.408 4.340 -0.000 0.000 0.284 158 R C 0.159 176.239 176.300 -0.368 0.000 1.032 158 R CA 0.261 55.927 56.100 -0.723 0.000 1.049 158 R CB 0.443 30.274 30.300 -0.781 0.000 0.956 158 R HN 0.458 nan 8.270 nan 0.000 0.422 159 R N 0.000 120.281 120.500 -0.366 0.000 2.786 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 159 R CA 0.000 55.993 56.100 -0.179 0.000 0.921 159 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535