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 1ba7_1_B DATA FIRST_RESID 1 DATA SEQUENCE DFVLDNEGNP LENGGTYYIL SDITAFGGIR AAPTGNERcP LTVVQSRNEL DATA SEQUENCE DKGIGTIISS PYRIRFIAEG HPLSLKFDSF AVIMLcVGIP TEWSVVEDLP DATA SEQUENCE EGPAVKIGEN KDAMDGWFRL ERVSXXXFNN YKLVFcPQXX XXDKcGDIGI DATA SEQUENCE SIDHDDGTRR LVVSKNKPLV VQFQKL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.207 176.300 -0.154 0.000 2.045 1 D CA 0.000 53.865 54.000 -0.224 0.000 0.868 1 D CB 0.000 40.743 40.800 -0.094 0.000 0.688 2 F N 0.506 120.441 119.950 -0.025 0.000 2.429 2 F HA 0.343 4.870 4.527 -0.000 0.000 0.348 2 F C 0.907 176.678 175.800 -0.049 0.000 1.109 2 F CA -0.629 57.343 58.000 -0.047 0.000 1.232 2 F CB 0.456 39.418 39.000 -0.063 0.000 1.157 2 F HN -0.085 nan 8.300 nan 0.000 0.564 3 V N 4.706 124.658 119.914 0.063 0.000 2.649 3 V HA 0.265 4.385 4.120 0.000 0.000 0.292 3 V C 0.190 176.202 176.094 -0.136 0.000 1.055 3 V CA -0.583 61.585 62.300 -0.219 0.000 1.023 3 V CB 1.029 32.508 31.823 -0.573 0.000 0.992 3 V HN 0.459 nan 8.190 nan 0.000 0.480 4 L N 3.745 124.969 121.223 0.003 0.000 2.354 4 L HA 0.579 4.919 4.340 0.000 0.000 0.269 4 L C -0.317 176.638 176.870 0.142 0.000 1.005 4 L CA -0.988 53.897 54.840 0.075 0.000 0.819 4 L CB 1.966 44.123 42.059 0.164 0.000 1.311 4 L HN 0.734 nan 8.230 nan 0.000 0.423 5 D N -0.085 120.382 120.400 0.111 0.000 2.433 5 D HA 0.024 4.664 4.640 0.000 0.000 0.255 5 D C 0.606 177.034 176.300 0.214 0.000 1.226 5 D CA -0.632 53.501 54.000 0.221 0.000 1.015 5 D CB 0.267 41.234 40.800 0.278 0.000 1.091 5 D HN 0.550 nan 8.370 nan 0.000 0.527 6 N N -1.006 117.823 118.700 0.215 0.000 2.567 6 N HA -0.120 4.620 4.740 0.000 0.000 0.195 6 N C 0.195 175.777 175.510 0.119 0.000 1.242 6 N CA 0.391 53.533 53.050 0.154 0.000 0.884 6 N CB -0.234 38.332 38.487 0.132 0.000 1.007 6 N HN 0.621 nan 8.380 nan 0.000 0.450 7 E N -1.190 119.083 120.200 0.121 0.000 2.526 7 E HA 0.215 4.565 4.350 0.000 0.000 0.208 7 E C 0.356 176.999 176.600 0.071 0.000 0.997 7 E CA 0.076 56.529 56.400 0.088 0.000 0.961 7 E CB 0.187 29.940 29.700 0.089 0.000 1.030 7 E HN 0.448 nan 8.360 nan 0.000 0.483 8 G N 1.736 110.585 108.800 0.081 0.000 2.143 8 G HA2 -0.276 3.684 3.960 0.000 0.000 0.249 8 G HA3 -0.276 3.684 3.960 0.000 0.000 0.249 8 G C -0.255 174.664 174.900 0.032 0.000 0.981 8 G CA 0.148 45.285 45.100 0.061 0.000 0.665 8 G HN 0.286 nan 8.290 nan 0.000 0.528 9 N N 1.178 119.896 118.700 0.029 0.000 2.417 9 N HA 0.584 5.324 4.740 0.000 0.000 0.300 9 N C -2.831 172.634 175.510 -0.076 0.000 1.102 9 N CA -1.881 51.148 53.050 -0.034 0.000 0.886 9 N CB 1.815 40.298 38.487 -0.006 0.000 1.203 9 N HN -0.009 nan 8.380 nan 0.000 0.496 10 P HA 0.022 nan 4.420 nan 0.000 0.268 10 P C -0.578 176.617 177.300 -0.175 0.000 1.205 10 P CA -0.289 62.626 63.100 -0.307 0.000 0.771 10 P CB 0.521 31.712 31.700 -0.848 0.000 0.858 11 L N 3.154 124.253 121.223 -0.208 0.000 2.485 11 L HA 0.026 4.366 4.340 0.000 0.000 0.275 11 L C 1.099 177.975 176.870 0.010 0.000 1.207 11 L CA 0.912 55.588 54.840 -0.274 0.000 0.855 11 L CB -0.329 41.348 42.059 -0.637 0.000 1.114 11 L HN 0.368 nan 8.230 nan 0.000 0.485 12 E N 2.334 122.633 120.200 0.166 0.000 2.197 12 E HA 0.132 4.482 4.350 0.000 0.000 0.281 12 E C -0.508 176.124 176.600 0.054 0.000 0.995 12 E CA -0.864 55.633 56.400 0.162 0.000 0.808 12 E CB 0.900 30.702 29.700 0.171 0.000 1.093 12 E HN 0.334 nan 8.360 nan 0.000 0.394 13 N N 1.555 120.234 118.700 -0.035 0.000 2.417 13 N HA -0.040 4.700 4.740 0.000 0.000 0.272 13 N C 0.741 176.223 175.510 -0.046 0.000 1.304 13 N CA 1.373 54.383 53.050 -0.066 0.000 0.906 13 N CB 0.318 38.740 38.487 -0.109 0.000 1.135 13 N HN 0.823 nan 8.380 nan 0.000 0.483 14 G N 1.632 110.415 108.800 -0.028 0.000 2.176 14 G HA2 -0.175 3.785 3.960 0.000 0.000 0.232 14 G HA3 -0.175 3.785 3.960 0.000 0.000 0.232 14 G C 0.499 175.398 174.900 -0.002 0.000 0.986 14 G CA 0.072 45.159 45.100 -0.021 0.000 0.643 14 G HN 0.891 nan 8.290 nan 0.000 0.522 15 G N -0.526 108.307 108.800 0.056 0.000 2.599 15 G HA2 0.556 4.516 3.960 0.000 0.000 0.264 15 G HA3 0.556 4.516 3.960 0.000 0.000 0.264 15 G C -0.053 174.828 174.900 -0.031 0.000 1.200 15 G CA 0.651 45.757 45.100 0.011 0.000 0.896 15 G HN 0.617 nan 8.290 nan 0.000 0.536 16 T N 0.635 115.021 114.554 -0.281 0.000 2.771 16 T HA 0.533 4.883 4.350 0.000 0.000 0.281 16 T C -1.203 173.178 174.700 -0.532 0.000 0.982 16 T CA 0.116 62.066 62.100 -0.251 0.000 0.978 16 T CB 0.743 69.484 68.868 -0.211 0.000 0.930 16 T HN 0.362 nan 8.240 nan 0.000 0.447 17 Y N 0.469 120.702 120.300 -0.111 0.000 2.605 17 Y HA 0.549 5.099 4.550 -0.001 0.000 0.343 17 Y C -0.722 175.136 175.900 -0.071 0.000 1.036 17 Y CA -1.516 56.557 58.100 -0.044 0.000 1.065 17 Y CB 1.325 39.852 38.460 0.112 0.000 1.288 17 Y HN 0.522 nan 8.280 nan 0.000 0.481 18 Y N 1.571 122.065 120.300 0.323 0.000 2.323 18 Y HA 0.485 5.035 4.550 -0.000 0.000 0.331 18 Y C -0.160 175.886 175.900 0.244 0.000 1.092 18 Y CA -0.791 57.449 58.100 0.234 0.000 1.150 18 Y CB 0.901 39.452 38.460 0.153 0.000 1.200 18 Y HN 0.321 nan 8.280 nan 0.000 0.472 19 I N 5.761 126.539 120.570 0.347 0.000 2.310 19 I HA 0.225 4.395 4.170 0.000 0.000 0.287 19 I C -0.767 175.411 176.117 0.102 0.000 1.073 19 I CA -0.127 61.262 61.300 0.149 0.000 1.216 19 I CB 0.084 38.202 38.000 0.197 0.000 1.415 19 I HN 0.332 nan 8.210 nan 0.000 0.480 20 L N 4.285 125.525 121.223 0.028 0.000 2.357 20 L HA 0.404 4.744 4.340 0.000 0.000 0.273 20 L C 0.718 177.590 176.870 0.004 0.000 1.080 20 L CA -0.461 54.402 54.840 0.038 0.000 0.803 20 L CB 1.405 43.490 42.059 0.045 0.000 1.174 20 L HN 0.484 nan 8.230 nan 0.000 0.443 21 S N 0.081 115.814 115.700 0.055 0.000 2.548 21 S HA -0.001 4.469 4.470 0.000 0.000 0.277 21 S C 0.722 175.359 174.600 0.061 0.000 1.315 21 S CA -0.449 57.798 58.200 0.079 0.000 1.050 21 S CB 0.977 64.288 63.200 0.186 0.000 0.918 21 S HN 0.772 nan 8.310 nan 0.000 0.497 22 D N 3.706 124.136 120.400 0.050 0.000 2.117 22 D HA -0.144 4.496 4.640 0.000 0.000 0.197 22 D C 0.841 177.170 176.300 0.048 0.000 0.987 22 D CA 0.879 54.899 54.000 0.034 0.000 0.829 22 D CB -0.155 40.659 40.800 0.023 0.000 0.961 22 D HN 0.422 nan 8.370 nan 0.000 0.460 23 I N 0.525 121.151 120.570 0.094 0.000 2.710 23 I HA 0.326 4.497 4.170 0.000 0.000 0.286 23 I C 1.772 177.897 176.117 0.013 0.000 1.181 23 I CA 0.914 62.261 61.300 0.078 0.000 1.430 23 I CB -0.042 38.076 38.000 0.197 0.000 1.367 23 I HN 0.433 nan 8.210 nan 0.000 0.577 24 T N 4.605 119.133 114.554 -0.044 0.000 3.113 24 T HA 0.283 4.633 4.350 0.000 0.000 0.263 24 T C 1.539 176.154 174.700 -0.141 0.000 1.143 24 T CA 1.177 63.236 62.100 -0.068 0.000 1.090 24 T CB -0.162 68.670 68.868 -0.059 0.000 0.922 24 T HN 1.207 nan 8.240 nan 0.000 0.521 25 A N -0.501 122.150 122.820 -0.282 0.000 2.220 25 A HA 0.606 4.926 4.320 0.000 0.000 0.211 25 A C 0.065 177.254 177.584 -0.660 0.000 1.176 25 A CA -0.166 51.564 52.037 -0.512 0.000 0.834 25 A CB 0.204 18.771 19.000 -0.722 0.000 0.868 25 A HN 0.348 nan 8.150 nan 0.000 0.488 26 F N -1.622 118.323 119.950 -0.009 0.000 2.575 26 F HA 0.651 5.179 4.527 0.002 0.000 0.330 26 F C 1.135 176.930 175.800 -0.008 0.000 1.056 26 F CA -0.756 57.239 58.000 -0.008 0.000 0.964 26 F CB 0.922 39.920 39.000 -0.003 0.000 1.258 26 F HN 0.062 nan 8.300 nan 0.000 0.484 27 G N -0.278 108.652 108.800 0.218 0.000 2.630 27 G HA2 0.527 4.487 3.960 0.000 0.000 0.223 27 G HA3 0.527 4.487 3.960 0.000 0.000 0.223 27 G C -0.005 174.959 174.900 0.106 0.000 1.434 27 G CA -0.277 44.887 45.100 0.108 0.000 1.057 27 G HN 0.883 nan 8.290 nan 0.000 0.570 28 G N -1.529 107.320 108.800 0.082 0.000 2.531 28 G HA2 0.474 4.434 3.960 0.000 0.000 0.313 28 G HA3 0.474 4.434 3.960 0.000 0.000 0.313 28 G C -0.318 174.650 174.900 0.112 0.000 1.238 28 G CA -0.674 44.495 45.100 0.114 0.000 0.994 28 G HN 0.375 nan 8.290 nan 0.000 0.493 29 I N 0.220 120.895 120.570 0.176 0.000 2.474 29 I HA 0.413 4.583 4.170 0.000 0.000 0.287 29 I C 0.785 177.008 176.117 0.176 0.000 1.048 29 I CA -0.103 61.311 61.300 0.191 0.000 1.383 29 I CB 0.773 38.972 38.000 0.333 0.000 1.412 29 I HN 0.805 nan 8.210 nan 0.000 0.531 30 R N 4.207 124.721 120.500 0.023 0.000 3.006 30 R HA 0.941 5.281 4.340 0.000 0.000 0.261 30 R C -1.460 174.635 176.300 -0.341 0.000 1.113 30 R CA -1.077 54.824 56.100 -0.331 0.000 0.973 30 R CB 1.307 31.422 30.300 -0.308 0.000 1.341 30 R HN 0.488 nan 8.270 nan 0.000 0.437 31 A N 0.101 122.578 122.820 -0.572 0.000 2.355 31 A HA 0.908 5.228 4.320 0.000 0.000 0.324 31 A C -1.106 176.378 177.584 -0.168 0.000 1.117 31 A CA -0.263 51.588 52.037 -0.309 0.000 0.785 31 A CB 1.760 20.533 19.000 -0.379 0.000 1.254 31 A HN 0.981 nan 8.150 nan 0.000 0.453 32 A N 2.038 124.816 122.820 -0.071 0.000 2.574 32 A HA 0.864 5.184 4.320 0.000 0.000 0.297 32 A C -3.310 174.270 177.584 -0.007 0.000 1.062 32 A CA -1.489 50.528 52.037 -0.033 0.000 0.686 32 A CB 1.567 20.540 19.000 -0.044 0.000 1.285 32 A HN 0.505 nan 8.150 nan 0.000 0.403 33 P HA 0.435 nan 4.420 nan 0.000 0.287 33 P C -0.222 177.077 177.300 -0.001 0.000 1.281 33 P CA 0.181 63.287 63.100 0.010 0.000 0.781 33 P CB 1.214 32.925 31.700 0.018 0.000 0.903 34 T N -0.833 113.719 114.554 -0.004 0.000 2.930 34 T HA 0.704 5.054 4.350 0.000 0.000 0.290 34 T C 0.683 175.380 174.700 -0.005 0.000 1.052 34 T CA -0.031 62.065 62.100 -0.007 0.000 1.017 34 T CB 1.435 70.294 68.868 -0.015 0.000 1.137 34 T HN 0.625 nan 8.240 nan 0.000 0.511 35 G N 1.340 110.137 108.800 -0.004 0.000 2.651 35 G HA2 -0.382 3.578 3.960 0.000 0.000 0.315 35 G HA3 -0.382 3.578 3.960 0.000 0.000 0.315 35 G C 1.042 175.942 174.900 -0.001 0.000 1.258 35 G CA 1.215 46.312 45.100 -0.004 0.000 1.002 35 G HN 1.746 nan 8.290 nan 0.000 0.551 36 N N 0.891 119.590 118.700 -0.002 0.000 2.398 36 N HA 0.333 5.073 4.740 0.000 0.000 0.188 36 N C 0.925 176.436 175.510 0.002 0.000 1.122 36 N CA 1.575 54.626 53.050 0.000 0.000 0.866 36 N CB -0.183 38.304 38.487 -0.001 0.000 0.970 36 N HN 0.895 nan 8.380 nan 0.000 0.462 37 E N -0.430 119.772 120.200 0.003 0.000 2.529 37 E HA 0.017 4.367 4.350 0.000 0.000 0.259 37 E C 0.841 177.447 176.600 0.010 0.000 0.966 37 E CA 0.027 56.431 56.400 0.007 0.000 0.937 37 E CB 0.840 30.546 29.700 0.009 0.000 0.923 37 E HN 0.363 nan 8.360 nan 0.000 0.468 38 R N 2.086 122.593 120.500 0.012 0.000 2.308 38 R HA 0.170 4.510 4.340 0.000 0.000 0.202 38 R C -0.670 175.641 176.300 0.018 0.000 0.898 38 R CA 0.322 56.429 56.100 0.012 0.000 1.046 38 R CB 0.286 30.591 30.300 0.008 0.000 1.026 38 R HN 0.492 nan 8.270 nan 0.000 0.512 39 c N 0.465 119.080 118.600 0.026 0.000 2.667 39 c HA 0.546 5.116 4.570 0.000 0.000 0.323 39 c C -2.490 171.636 174.090 0.059 0.000 1.214 39 c CA -1.866 54.487 56.329 0.040 0.000 1.721 39 c CB 2.223 44.756 42.510 0.039 0.000 2.275 39 c HN 0.227 nan 8.230 nan 0.000 0.491 40 P HA 0.191 nan 4.420 nan 0.000 0.256 40 P C 0.150 177.523 177.300 0.123 0.000 1.688 40 P CA 0.640 63.807 63.100 0.113 0.000 1.162 40 P CB -0.305 31.517 31.700 0.204 0.000 1.870 41 L N 0.056 121.321 121.223 0.068 0.000 2.640 41 L HA 0.154 4.494 4.340 0.000 0.000 0.230 41 L C 0.541 177.418 176.870 0.011 0.000 1.123 41 L CA 0.377 55.252 54.840 0.059 0.000 0.900 41 L CB 0.002 42.085 42.059 0.041 0.000 1.146 41 L HN 0.106 nan 8.230 nan 0.000 0.484 42 T N 0.878 115.424 114.554 -0.013 0.000 2.795 42 T HA 0.362 4.712 4.350 0.000 0.000 0.282 42 T C 0.063 174.705 174.700 -0.096 0.000 0.980 42 T CA -0.260 61.804 62.100 -0.060 0.000 1.012 42 T CB 2.575 71.412 68.868 -0.052 0.000 0.936 42 T HN -0.263 nan 8.240 nan 0.000 0.457 43 V N 5.161 124.964 119.914 -0.185 0.000 2.427 43 V HA 0.413 4.533 4.120 0.000 0.000 0.268 43 V C 0.432 176.402 176.094 -0.206 0.000 1.046 43 V CA -0.307 61.824 62.300 -0.281 0.000 0.970 43 V CB 0.433 31.835 31.823 -0.701 0.000 1.001 43 V HN 0.776 nan 8.190 nan 0.000 0.476 44 V N 2.788 122.619 119.914 -0.139 0.000 3.074 44 V HA 0.644 4.764 4.120 0.000 0.000 0.314 44 V C -0.576 175.469 176.094 -0.082 0.000 1.117 44 V CA -0.971 61.264 62.300 -0.108 0.000 1.014 44 V CB 1.962 33.734 31.823 -0.084 0.000 1.057 44 V HN 0.776 nan 8.190 nan 0.000 0.438 45 Q N 1.425 121.171 119.800 -0.090 0.000 2.278 45 Q HA 0.446 4.786 4.340 0.000 0.000 0.257 45 Q C 0.001 175.972 176.000 -0.048 0.000 0.928 45 Q CA -0.240 55.519 55.803 -0.074 0.000 0.932 45 Q CB 1.581 30.228 28.738 -0.153 0.000 1.221 45 Q HN 1.070 nan 8.270 nan 0.000 0.434 46 S N 2.788 118.494 115.700 0.009 0.000 2.549 46 S HA 0.067 4.537 4.470 0.000 0.000 0.286 46 S C 0.767 175.443 174.600 0.126 0.000 1.314 46 S CA 0.049 58.274 58.200 0.042 0.000 1.062 46 S CB 0.539 63.763 63.200 0.041 0.000 0.865 46 S HN 0.748 nan 8.310 nan 0.000 0.498 47 R N 2.788 123.365 120.500 0.129 0.000 2.297 47 R HA 0.181 4.521 4.340 0.000 0.000 0.197 47 R C 0.599 176.991 176.300 0.153 0.000 0.943 47 R CA 0.147 56.388 56.100 0.235 0.000 1.038 47 R CB 0.048 30.441 30.300 0.155 0.000 0.957 47 R HN 0.688 nan 8.270 nan 0.000 0.484 48 N N -0.017 118.737 118.700 0.089 0.000 2.439 48 N HA 0.010 4.750 4.740 0.000 0.000 0.249 48 N C 0.800 176.327 175.510 0.029 0.000 1.003 48 N CA 0.346 53.418 53.050 0.038 0.000 0.942 48 N CB 1.173 39.671 38.487 0.018 0.000 1.115 48 N HN 0.206 nan 8.380 nan 0.000 0.505 49 E N 3.655 123.853 120.200 -0.003 0.000 2.219 49 E HA -0.167 4.184 4.350 0.000 0.000 0.198 49 E C 1.388 177.977 176.600 -0.019 0.000 0.998 49 E CA 1.026 57.414 56.400 -0.020 0.000 0.818 49 E CB -0.320 29.343 29.700 -0.062 0.000 0.741 49 E HN 0.546 nan 8.360 nan 0.000 0.477 50 L N 0.741 121.950 121.223 -0.023 0.000 2.558 50 L HA 0.219 4.559 4.340 0.000 0.000 0.225 50 L C 0.640 177.484 176.870 -0.042 0.000 1.128 50 L CA 0.309 55.128 54.840 -0.034 0.000 0.868 50 L CB -0.512 41.528 42.059 -0.031 0.000 1.006 50 L HN 0.274 nan 8.230 nan 0.000 0.454 51 D N 0.226 120.611 120.400 -0.026 0.000 2.317 51 D HA 0.073 4.713 4.640 0.000 0.000 0.252 51 D C 1.037 177.313 176.300 -0.040 0.000 1.174 51 D CA 0.199 54.180 54.000 -0.030 0.000 0.866 51 D CB 1.099 41.895 40.800 -0.006 0.000 1.127 51 D HN -0.011 nan 8.370 nan 0.000 0.467 52 K N 2.098 122.435 120.400 -0.105 0.000 2.365 52 K HA 0.252 4.572 4.320 0.000 0.000 0.197 52 K C 1.159 177.799 176.600 0.066 0.000 1.042 52 K CA 0.378 56.567 56.287 -0.163 0.000 0.987 52 K CB 0.079 32.180 32.500 -0.664 0.000 0.779 52 K HN 0.705 nan 8.250 nan 0.000 0.484 53 G N 1.407 110.250 108.800 0.071 0.000 2.681 53 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 53 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 53 G C -0.544 174.456 174.900 0.167 0.000 1.353 53 G CA -0.769 44.391 45.100 0.100 0.000 0.872 53 G HN 0.107 nan 8.290 nan 0.000 0.557 54 I N 1.937 122.515 120.570 0.014 0.000 2.396 54 I HA 0.498 4.668 4.170 0.000 0.000 0.292 54 I C 1.518 177.728 176.117 0.156 0.000 0.999 54 I CA 0.133 61.402 61.300 -0.052 0.000 1.310 54 I CB 1.327 38.918 38.000 -0.681 0.000 1.404 54 I HN 0.876 nan 8.210 nan 0.000 0.496 55 G N 3.918 112.732 108.800 0.022 0.000 2.380 55 G HA2 0.285 4.245 3.960 0.000 0.000 0.242 55 G HA3 0.285 4.245 3.960 0.000 0.000 0.242 55 G C -0.296 174.671 174.900 0.113 0.000 1.298 55 G CA -0.100 44.886 45.100 -0.190 0.000 0.878 55 G HN 0.563 nan 8.290 nan 0.000 0.542 56 T N 2.686 117.299 114.554 0.099 0.000 2.792 56 T HA 0.378 4.728 4.350 0.000 0.000 0.280 56 T C 0.364 175.069 174.700 0.008 0.000 0.990 56 T CA -0.182 61.984 62.100 0.109 0.000 0.960 56 T CB 1.251 70.151 68.868 0.054 0.000 0.939 56 T HN 0.357 nan 8.240 nan 0.000 0.439 57 I N 3.794 124.348 120.570 -0.028 0.000 2.396 57 I HA 0.316 4.486 4.170 0.000 0.000 0.289 57 I C -0.151 175.900 176.117 -0.109 0.000 1.056 57 I CA -0.190 61.088 61.300 -0.038 0.000 1.365 57 I CB 0.484 38.471 38.000 -0.021 0.000 1.407 57 I HN 0.467 nan 8.210 nan 0.000 0.509 58 I N 6.641 127.167 120.570 -0.075 0.000 2.362 58 I HA 0.349 4.519 4.170 0.000 0.000 0.289 58 I C -0.094 175.955 176.117 -0.113 0.000 0.994 58 I CA 0.027 61.230 61.300 -0.162 0.000 1.158 58 I CB 1.381 39.228 38.000 -0.254 0.000 1.315 58 I HN 0.626 nan 8.210 nan 0.000 0.451 59 S N 3.421 119.056 115.700 -0.109 0.000 2.588 59 S HA 0.709 5.179 4.470 0.000 0.000 0.275 59 S C -0.813 173.723 174.600 -0.107 0.000 1.130 59 S CA -0.778 57.371 58.200 -0.086 0.000 0.855 59 S CB 2.067 65.238 63.200 -0.048 0.000 1.116 59 S HN 0.469 nan 8.310 nan 0.000 0.472 60 S N 1.242 116.850 115.700 -0.153 0.000 2.500 60 S HA 0.636 5.106 4.470 0.000 0.000 0.301 60 S C -1.976 172.462 174.600 -0.269 0.000 1.092 60 S CA -1.970 56.059 58.200 -0.285 0.000 1.030 60 S CB 1.391 64.384 63.200 -0.344 0.000 1.031 60 S HN 0.631 nan 8.310 nan 0.000 0.483 61 P HA -0.051 nan 4.420 nan 0.000 0.222 61 P C -0.001 177.263 177.300 -0.061 0.000 1.147 61 P CA 0.640 63.617 63.100 -0.206 0.000 0.790 61 P CB -0.141 31.383 31.700 -0.294 0.000 0.780 62 Y N 0.739 120.860 120.300 -0.299 0.000 2.578 62 Y HA 0.034 4.584 4.550 0.001 0.000 0.339 62 Y C 1.586 177.351 175.900 -0.225 0.000 1.231 62 Y CA -0.779 57.152 58.100 -0.282 0.000 1.461 62 Y CB -0.066 38.139 38.460 -0.424 0.000 1.323 62 Y HN -0.266 nan 8.280 nan 0.000 0.590 63 R N 3.578 124.062 120.500 -0.027 0.000 4.164 63 R HA 0.293 4.633 4.340 0.000 0.000 0.195 63 R C -0.623 175.624 176.300 -0.088 0.000 1.712 63 R CA -0.311 55.750 56.100 -0.066 0.000 1.457 63 R CB -2.341 27.919 30.300 -0.067 0.000 1.387 63 R HN 0.557 nan 8.270 nan 0.000 0.785 64 I N -3.863 116.646 120.570 -0.102 0.000 2.846 64 I HA 0.557 4.727 4.170 0.000 0.000 0.307 64 I C 1.225 177.226 176.117 -0.193 0.000 1.053 64 I CA -1.194 60.038 61.300 -0.113 0.000 1.050 64 I CB 1.923 39.894 38.000 -0.050 0.000 1.239 64 I HN -0.040 nan 8.210 nan 0.000 0.439 65 R N 1.961 122.256 120.500 -0.343 0.000 2.140 65 R HA 0.384 4.724 4.340 0.000 0.000 0.213 65 R C -0.254 175.644 176.300 -0.671 0.000 1.059 65 R CA 0.738 56.477 56.100 -0.602 0.000 1.000 65 R CB -0.571 29.157 30.300 -0.953 0.000 0.910 65 R HN 0.568 nan 8.270 nan 0.000 0.455 66 F N 0.078 119.941 119.950 -0.145 0.000 2.469 66 F HA 0.609 5.136 4.527 -0.000 0.000 0.332 66 F C 0.349 176.126 175.800 -0.039 0.000 1.103 66 F CA -2.159 55.691 58.000 -0.250 0.000 0.979 66 F CB 1.179 39.731 39.000 -0.748 0.000 1.137 66 F HN -0.087 nan 8.300 nan 0.000 0.463 67 I N 2.744 123.403 120.570 0.148 0.000 2.441 67 I HA 0.493 4.663 4.170 0.000 0.000 0.287 67 I C 0.252 176.504 176.117 0.226 0.000 1.049 67 I CA -0.074 61.337 61.300 0.186 0.000 1.381 67 I CB 0.727 38.691 38.000 -0.061 0.000 1.409 67 I HN 0.739 nan 8.210 nan 0.000 0.523 68 A N 5.519 128.426 122.820 0.146 0.000 2.386 68 A HA 0.552 4.872 4.320 0.000 0.000 0.308 68 A C -0.583 176.853 177.584 -0.248 0.000 1.128 68 A CA -0.765 51.221 52.037 -0.086 0.000 0.789 68 A CB 0.763 19.598 19.000 -0.275 0.000 1.325 68 A HN 0.706 nan 8.150 nan 0.000 0.437 69 E N -0.028 120.085 120.200 -0.146 0.000 2.415 69 E HA 0.365 4.715 4.350 0.000 0.000 0.263 69 E C 0.977 177.496 176.600 -0.136 0.000 0.995 69 E CA 0.985 57.339 56.400 -0.077 0.000 0.915 69 E CB 0.355 30.063 29.700 0.013 0.000 0.951 69 E HN 1.390 nan 8.360 nan 0.000 0.449 70 G N 2.708 111.466 108.800 -0.070 0.000 2.254 70 G HA2 -0.229 3.731 3.960 0.000 0.000 0.225 70 G HA3 -0.229 3.731 3.960 0.000 0.000 0.225 70 G C 0.064 174.955 174.900 -0.015 0.000 1.003 70 G CA -0.350 44.724 45.100 -0.044 0.000 0.622 70 G HN 0.616 nan 8.290 nan 0.000 0.507 71 H N 3.099 122.129 119.070 -0.066 0.000 2.928 71 H HA 0.342 4.898 4.556 -0.000 0.000 0.338 71 H C -1.876 173.249 175.328 -0.337 0.000 1.047 71 H CA -0.727 55.199 56.048 -0.204 0.000 1.435 71 H CB 0.725 30.389 29.762 -0.165 0.000 1.428 71 H HN 0.279 nan 8.280 nan 0.000 0.590 72 P HA 0.127 nan 4.420 nan 0.000 0.271 72 P C -0.464 176.553 177.300 -0.472 0.000 1.216 72 P CA 0.016 62.768 63.100 -0.580 0.000 0.771 72 P CB 0.972 31.903 31.700 -1.282 0.000 0.864 73 L N 1.355 122.555 121.223 -0.039 0.000 2.309 73 L HA 0.651 4.991 4.340 0.000 0.000 0.261 73 L C 0.374 177.488 176.870 0.407 0.000 1.021 73 L CA -0.848 54.035 54.840 0.072 0.000 0.823 73 L CB 2.139 44.211 42.059 0.020 0.000 1.366 73 L HN 0.337 nan 8.230 nan 0.000 0.423 74 S N 1.545 117.383 115.700 0.229 0.000 2.532 74 S HA 0.757 5.227 4.470 0.000 0.000 0.299 74 S C -1.176 173.376 174.600 -0.080 0.000 1.105 74 S CA -0.643 57.695 58.200 0.231 0.000 1.018 74 S CB 0.971 64.336 63.200 0.275 0.000 1.021 74 S HN 0.514 nan 8.310 nan 0.000 0.483 75 L N 3.542 124.591 121.223 -0.291 0.000 2.346 75 L HA 0.677 5.017 4.340 0.000 0.000 0.276 75 L C -0.206 176.293 176.870 -0.619 0.000 1.006 75 L CA -0.774 53.626 54.840 -0.733 0.000 0.817 75 L CB 2.015 43.096 42.059 -1.631 0.000 1.272 75 L HN 0.692 nan 8.230 nan 0.000 0.421 76 K N 2.179 122.304 120.400 -0.459 0.000 2.535 76 K HA 0.467 4.787 4.320 0.000 0.000 0.250 76 K C -1.325 175.278 176.600 0.005 0.000 0.948 76 K CA -0.648 55.555 56.287 -0.141 0.000 0.796 76 K CB 1.861 34.351 32.500 -0.017 0.000 1.216 76 K HN 0.161 nan 8.250 nan 0.000 0.432 77 F N 2.008 122.105 119.950 0.244 0.000 2.471 77 F HA 0.079 4.604 4.527 -0.003 0.000 0.353 77 F C 1.238 177.165 175.800 0.211 0.000 1.113 77 F CA -0.141 58.009 58.000 0.249 0.000 1.262 77 F CB 0.519 39.696 39.000 0.295 0.000 1.146 77 F HN 0.595 nan 8.300 nan 0.000 0.578 78 D N 0.513 121.156 120.400 0.404 0.000 2.414 78 D HA 0.123 4.763 4.640 0.000 0.000 0.251 78 D C -0.429 176.075 176.300 0.339 0.000 1.252 78 D CA -0.190 53.962 54.000 0.253 0.000 0.999 78 D CB 0.812 41.696 40.800 0.140 0.000 1.093 78 D HN 0.377 nan 8.370 nan 0.000 0.515 79 S N -0.015 115.810 115.700 0.207 0.000 2.549 79 S HA 0.390 4.860 4.470 0.000 0.000 0.286 79 S C -0.350 174.386 174.600 0.226 0.000 1.314 79 S CA -0.122 58.165 58.200 0.146 0.000 1.062 79 S CB -0.325 62.903 63.200 0.048 0.000 0.865 79 S HN 0.357 nan 8.310 nan 0.000 0.498 80 F N -0.651 119.303 119.950 0.006 0.000 2.662 80 F HA 0.814 5.340 4.527 -0.003 0.000 0.312 80 F C -0.406 175.384 175.800 -0.017 0.000 1.113 80 F CA -1.879 56.108 58.000 -0.022 0.000 0.951 80 F CB 0.611 39.562 39.000 -0.080 0.000 1.344 80 F HN 0.508 nan 8.300 nan 0.000 0.462 81 A N 1.658 124.531 122.820 0.089 0.000 2.492 81 A HA 0.598 4.918 4.320 0.000 0.000 0.254 81 A C -0.287 177.273 177.584 -0.040 0.000 1.091 81 A CA 0.318 52.350 52.037 -0.008 0.000 0.768 81 A CB -0.447 18.580 19.000 0.046 0.000 1.028 81 A HN 1.834 nan 8.150 nan 0.000 0.498 82 V N 1.628 121.467 119.914 -0.125 0.000 3.049 82 V HA 0.710 4.830 4.120 0.000 0.000 0.309 82 V C 0.035 176.092 176.094 -0.062 0.000 1.148 82 V CA -0.994 61.248 62.300 -0.096 0.000 0.990 82 V CB 1.120 32.821 31.823 -0.203 0.000 1.039 82 V HN 1.119 nan 8.190 nan 0.000 0.430 83 I N 1.023 121.574 120.570 -0.030 0.000 3.112 83 I HA 0.161 4.331 4.170 0.000 0.000 0.284 83 I C 1.673 177.770 176.117 -0.034 0.000 1.227 83 I CA -0.427 60.860 61.300 -0.023 0.000 1.369 83 I CB 0.241 38.235 38.000 -0.009 0.000 1.376 83 I HN 0.643 nan 8.210 nan 0.000 0.608 84 M N 2.287 121.871 119.600 -0.026 0.000 2.106 84 M HA -0.178 4.302 4.480 0.000 0.000 0.259 84 M C 2.009 178.294 176.300 -0.025 0.000 1.068 84 M CA 1.891 57.175 55.300 -0.027 0.000 1.100 84 M CB -1.222 31.367 32.600 -0.018 0.000 1.351 84 M HN 0.834 nan 8.290 nan 0.000 0.404 85 L N -0.012 121.200 121.223 -0.018 0.000 2.187 85 L HA -0.190 4.150 4.340 0.000 0.000 0.213 85 L C 1.945 178.806 176.870 -0.016 0.000 1.100 85 L CA 1.591 56.423 54.840 -0.013 0.000 0.765 85 L CB -0.290 41.765 42.059 -0.007 0.000 0.904 85 L HN 0.325 nan 8.230 nan 0.000 0.437 86 c N -1.235 117.350 118.600 -0.025 0.000 2.754 86 c HA 0.315 4.885 4.570 0.000 0.000 0.276 86 c C 0.880 174.937 174.090 -0.054 0.000 1.264 86 c CA -1.056 55.255 56.329 -0.031 0.000 1.700 86 c CB -1.173 41.319 42.510 -0.030 0.000 1.885 86 c HN 0.120 nan 8.230 nan 0.000 0.607 87 V N 1.940 121.822 119.914 -0.053 0.000 2.585 87 V HA 0.452 4.572 4.120 0.000 0.000 0.296 87 V C 1.377 177.447 176.094 -0.040 0.000 1.035 87 V CA 2.003 64.266 62.300 -0.061 0.000 1.084 87 V CB 0.363 32.157 31.823 -0.049 0.000 0.953 87 V HN 0.739 nan 8.190 nan 0.000 0.483 88 G N 4.209 112.985 108.800 -0.041 0.000 2.232 88 G HA2 -0.205 3.755 3.960 0.000 0.000 0.226 88 G HA3 -0.205 3.755 3.960 0.000 0.000 0.226 88 G C 0.225 175.125 174.900 -0.001 0.000 0.996 88 G CA -0.059 45.031 45.100 -0.017 0.000 0.626 88 G HN 1.056 nan 8.290 nan 0.000 0.509 89 I N 0.661 121.230 120.570 -0.001 0.000 2.813 89 I HA 0.560 4.730 4.170 0.000 0.000 0.287 89 I C -1.794 174.358 176.117 0.058 0.000 1.196 89 I CA -1.752 59.565 61.300 0.029 0.000 1.421 89 I CB 0.092 38.117 38.000 0.041 0.000 1.365 89 I HN -0.043 nan 8.210 nan 0.000 0.591 90 P HA 0.157 nan 4.420 nan 0.000 0.275 90 P C 0.118 177.518 177.300 0.167 0.000 1.227 90 P CA -0.336 62.825 63.100 0.102 0.000 0.781 90 P CB 0.826 32.577 31.700 0.084 0.000 0.906 91 T N -2.295 112.387 114.554 0.214 0.000 3.214 91 T HA 0.194 4.544 4.350 0.000 0.000 0.264 91 T C 0.260 175.146 174.700 0.309 0.000 1.012 91 T CA -0.410 61.899 62.100 0.349 0.000 0.901 91 T CB -0.473 68.686 68.868 0.485 0.000 1.070 91 T HN 0.392 nan 8.240 nan 0.000 0.561 92 E N 1.144 121.476 120.200 0.220 0.000 2.259 92 E HA 0.309 4.659 4.350 0.000 0.000 0.281 92 E C -0.807 175.967 176.600 0.289 0.000 1.027 92 E CA -0.950 55.568 56.400 0.196 0.000 0.838 92 E CB 0.529 30.306 29.700 0.129 0.000 1.066 92 E HN 0.354 nan 8.360 nan 0.000 0.401 93 W N 3.031 124.288 121.300 -0.071 0.000 2.251 93 W HA 0.216 4.875 4.660 -0.001 0.000 0.327 93 W C -0.176 176.413 176.519 0.117 0.000 1.361 93 W CA -0.458 56.858 57.345 -0.048 0.000 1.234 93 W CB 0.597 29.930 29.460 -0.212 0.000 1.212 93 W HN 0.306 nan 8.180 nan 0.000 0.557 94 S N 0.905 116.761 115.700 0.260 0.000 2.599 94 S HA 0.673 5.143 4.470 0.000 0.000 0.287 94 S C -1.072 173.508 174.600 -0.033 0.000 1.105 94 S CA -0.893 57.371 58.200 0.106 0.000 0.899 94 S CB 2.111 65.332 63.200 0.035 0.000 1.100 94 S HN 0.067 nan 8.310 nan 0.000 0.482 95 V N 2.337 122.083 119.914 -0.280 0.000 2.384 95 V HA 0.459 4.579 4.120 0.000 0.000 0.287 95 V C -0.647 175.294 176.094 -0.256 0.000 1.020 95 V CA -0.559 61.489 62.300 -0.419 0.000 0.850 95 V CB 1.442 32.625 31.823 -1.066 0.000 0.987 95 V HN 0.665 nan 8.190 nan 0.000 0.436 96 V N 4.474 124.292 119.914 -0.160 0.000 2.370 96 V HA 0.294 4.414 4.120 0.000 0.000 0.283 96 V C 0.953 176.995 176.094 -0.087 0.000 1.023 96 V CA -0.143 62.097 62.300 -0.100 0.000 0.857 96 V CB 1.492 33.275 31.823 -0.067 0.000 0.985 96 V HN 0.996 nan 8.190 nan 0.000 0.443 97 E N 3.465 123.625 120.200 -0.067 0.000 2.021 97 E HA -0.102 4.248 4.350 0.000 0.000 0.189 97 E C 1.481 178.060 176.600 -0.034 0.000 0.980 97 E CA 1.113 57.485 56.400 -0.047 0.000 0.803 97 E CB 0.093 29.775 29.700 -0.030 0.000 0.766 97 E HN 0.937 nan 8.360 nan 0.000 0.449 98 D N 1.198 121.581 120.400 -0.028 0.000 2.941 98 D HA 0.225 4.865 4.640 0.000 0.000 0.236 98 D C -0.135 176.150 176.300 -0.025 0.000 1.147 98 D CA 0.286 54.273 54.000 -0.023 0.000 0.975 98 D CB -0.864 39.925 40.800 -0.018 0.000 1.162 98 D HN 0.010 nan 8.370 nan 0.000 0.444 99 L N -0.480 120.725 121.223 -0.029 0.000 2.346 99 L HA 0.421 4.761 4.340 0.000 0.000 0.274 99 L C -1.131 175.721 176.870 -0.030 0.000 1.007 99 L CA -1.979 52.843 54.840 -0.030 0.000 0.818 99 L CB 2.502 44.540 42.059 -0.036 0.000 1.284 99 L HN -0.055 nan 8.230 nan 0.000 0.424 100 P HA -0.211 nan 4.420 nan 0.000 0.216 100 P C 0.552 177.828 177.300 -0.039 0.000 1.150 100 P CA 1.278 64.358 63.100 -0.033 0.000 0.843 100 P CB 0.084 31.764 31.700 -0.034 0.000 0.787 101 E N 0.443 120.618 120.200 -0.041 0.000 2.359 101 E HA 0.248 4.598 4.350 0.000 0.000 0.187 101 E C 0.867 177.446 176.600 -0.035 0.000 1.081 101 E CA 0.312 56.686 56.400 -0.043 0.000 0.929 101 E CB -0.853 28.821 29.700 -0.043 0.000 1.086 101 E HN 0.208 nan 8.360 nan 0.000 0.462 102 G N 1.890 110.671 108.800 -0.032 0.000 2.728 102 G HA2 -0.207 3.753 3.960 0.000 0.000 0.294 102 G HA3 -0.207 3.753 3.960 0.000 0.000 0.294 102 G C -2.843 172.037 174.900 -0.034 0.000 1.342 102 G CA -0.614 44.470 45.100 -0.026 0.000 0.866 102 G HN 0.214 nan 8.290 nan 0.000 0.534 103 P HA 0.500 nan 4.420 nan 0.000 0.271 103 P C -0.017 177.241 177.300 -0.070 0.000 1.233 103 P CA 0.851 63.914 63.100 -0.062 0.000 0.764 103 P CB 0.992 32.651 31.700 -0.067 0.000 0.825 104 A N 3.799 126.572 122.820 -0.079 0.000 2.306 104 A HA 0.522 4.842 4.320 0.000 0.000 0.330 104 A C -0.391 177.136 177.584 -0.095 0.000 1.146 104 A CA -0.682 51.309 52.037 -0.076 0.000 0.827 104 A CB 0.871 19.832 19.000 -0.065 0.000 1.178 104 A HN 0.336 nan 8.150 nan 0.000 0.490 105 V N 2.171 122.032 119.914 -0.090 0.000 2.432 105 V HA 0.401 4.521 4.120 0.000 0.000 0.271 105 V C 0.220 176.225 176.094 -0.148 0.000 1.046 105 V CA 0.132 62.375 62.300 -0.094 0.000 0.945 105 V CB 0.577 32.335 31.823 -0.109 0.000 0.992 105 V HN 0.935 nan 8.190 nan 0.000 0.471 106 K N 3.640 123.977 120.400 -0.106 0.000 2.480 106 K HA 0.770 5.090 4.320 0.000 0.000 0.258 106 K C -0.658 175.917 176.600 -0.042 0.000 0.990 106 K CA -0.596 55.639 56.287 -0.087 0.000 0.857 106 K CB 2.343 34.815 32.500 -0.048 0.000 1.384 106 K HN 0.637 nan 8.250 nan 0.000 0.446 107 I N -2.008 118.564 120.570 0.004 0.000 3.540 107 I HA 0.908 5.078 4.170 0.000 0.000 0.288 107 I C 0.501 176.672 176.117 0.089 0.000 1.169 107 I CA -0.502 60.850 61.300 0.087 0.000 1.038 107 I CB 1.383 39.495 38.000 0.187 0.000 1.338 107 I HN 0.688 nan 8.210 nan 0.000 0.507 108 G N 1.133 110.002 108.800 0.115 0.000 2.681 108 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 108 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 108 G C -0.826 174.109 174.900 0.058 0.000 1.353 108 G CA -0.316 44.833 45.100 0.083 0.000 0.872 108 G HN 0.940 nan 8.290 nan 0.000 0.557 109 E N 0.961 121.185 120.200 0.040 0.000 2.167 109 E HA 0.484 4.834 4.350 0.000 0.000 0.284 109 E C -0.428 176.182 176.600 0.017 0.000 1.016 109 E CA -0.302 56.115 56.400 0.027 0.000 0.817 109 E CB 0.674 30.387 29.700 0.022 0.000 1.080 109 E HN 0.491 nan 8.360 nan 0.000 0.397 110 N N 1.700 120.406 118.700 0.011 0.000 2.352 110 N HA 0.217 4.957 4.740 0.000 0.000 0.291 110 N C 0.382 175.889 175.510 -0.004 0.000 1.040 110 N CA -0.467 52.583 53.050 0.000 0.000 0.864 110 N CB 1.596 40.079 38.487 -0.007 0.000 1.440 110 N HN 0.360 nan 8.380 nan 0.000 0.483 111 K N -0.076 120.321 120.400 -0.005 0.000 2.137 111 K HA 0.049 4.369 4.320 0.000 0.000 0.202 111 K C 1.290 177.883 176.600 -0.012 0.000 1.052 111 K CA 1.613 57.895 56.287 -0.007 0.000 0.961 111 K CB -1.303 31.194 32.500 -0.005 0.000 0.741 111 K HN 0.743 nan 8.250 nan 0.000 0.452 112 D N 0.682 121.073 120.400 -0.014 0.000 2.395 112 D HA 0.539 5.179 4.640 0.000 0.000 0.250 112 D C 0.535 176.818 176.300 -0.028 0.000 1.203 112 D CA 0.340 54.329 54.000 -0.019 0.000 0.872 112 D CB -0.829 39.959 40.800 -0.019 0.000 0.941 112 D HN 0.815 nan 8.370 nan 0.000 0.504 113 A N 0.199 123.002 122.820 -0.029 0.000 2.328 113 A HA 0.662 4.982 4.320 0.000 0.000 0.284 113 A C 0.569 178.131 177.584 -0.038 0.000 1.160 113 A CA -0.451 51.560 52.037 -0.043 0.000 0.818 113 A CB 0.258 19.238 19.000 -0.033 0.000 1.087 113 A HN 0.490 nan 8.150 nan 0.000 0.504 114 M N 1.831 121.402 119.600 -0.048 0.000 2.217 114 M HA 0.300 4.780 4.480 0.000 0.000 0.354 114 M C 0.612 176.939 176.300 0.045 0.000 1.225 114 M CA 0.393 55.699 55.300 0.010 0.000 1.137 114 M CB 0.211 32.845 32.600 0.056 0.000 1.576 114 M HN 0.839 nan 8.290 nan 0.000 0.461 115 D N 1.832 122.240 120.400 0.013 0.000 2.308 115 D HA 0.641 5.281 4.640 0.000 0.000 0.251 115 D C 0.333 176.579 176.300 -0.090 0.000 1.127 115 D CA 0.221 54.178 54.000 -0.072 0.000 0.876 115 D CB 1.283 42.027 40.800 -0.094 0.000 1.176 115 D HN 0.882 nan 8.370 nan 0.000 0.446 116 G N -0.094 108.533 108.800 -0.288 0.000 2.315 116 G HA2 0.453 4.413 3.960 0.000 0.000 0.294 116 G HA3 0.453 4.413 3.960 0.000 0.000 0.294 116 G C -1.895 172.549 174.900 -0.759 0.000 1.300 116 G CA -0.930 43.842 45.100 -0.547 0.000 0.843 116 G HN 0.622 nan 8.290 nan 0.000 0.527 117 W N -1.156 119.816 121.300 -0.547 0.000 2.962 117 W HA 0.759 5.424 4.660 0.008 0.000 0.341 117 W C -0.748 175.538 176.519 -0.389 0.000 1.155 117 W CA -0.922 56.248 57.345 -0.291 0.000 1.165 117 W CB 1.818 31.169 29.460 -0.182 0.000 1.435 117 W HN 0.396 nan 8.180 nan 0.000 0.546 118 F N 1.334 121.464 119.950 0.301 0.000 2.403 118 F HA 0.696 5.222 4.527 -0.003 0.000 0.326 118 F C 0.575 176.443 175.800 0.114 0.000 1.081 118 F CA -0.728 57.410 58.000 0.230 0.000 1.041 118 F CB 1.254 40.386 39.000 0.221 0.000 1.234 118 F HN 0.009 nan 8.300 nan 0.000 0.503 119 R N 1.224 121.905 120.500 0.301 0.000 2.739 119 R HA 0.663 5.003 4.340 0.000 0.000 0.271 119 R C -1.843 174.554 176.300 0.161 0.000 1.010 119 R CA -1.061 55.131 56.100 0.152 0.000 0.897 119 R CB 2.459 32.812 30.300 0.087 0.000 1.236 119 R HN 0.526 nan 8.270 nan 0.000 0.466 120 L N 1.257 122.538 121.223 0.097 0.000 2.346 120 L HA 0.533 4.873 4.340 0.000 0.000 0.274 120 L C -0.583 176.385 176.870 0.164 0.000 1.007 120 L CA -0.522 54.398 54.840 0.134 0.000 0.818 120 L CB 2.114 44.182 42.059 0.015 0.000 1.284 120 L HN 0.510 nan 8.230 nan 0.000 0.424 121 E N 1.520 121.870 120.200 0.251 0.000 2.256 121 E HA 0.329 4.679 4.350 0.000 0.000 0.268 121 E C -1.127 175.633 176.600 0.267 0.000 0.877 121 E CA -1.111 55.417 56.400 0.214 0.000 0.757 121 E CB 2.510 32.287 29.700 0.128 0.000 1.183 121 E HN 0.270 nan 8.360 nan 0.000 0.418 122 R N 2.303 122.923 120.500 0.201 0.000 2.502 122 R HA 0.015 4.355 4.340 0.000 0.000 0.292 122 R C -0.063 176.180 176.300 -0.094 0.000 0.998 122 R CA 0.445 56.499 56.100 -0.077 0.000 1.056 122 R CB 0.284 30.555 30.300 -0.049 0.000 0.939 122 R HN 0.444 nan 8.270 nan 0.000 0.411 123 V N 2.235 122.040 119.914 -0.182 0.000 2.575 123 V HA 0.190 4.310 4.120 0.000 0.000 0.242 123 V C 0.201 176.236 176.094 -0.099 0.000 1.045 123 V CA 1.548 63.795 62.300 -0.090 0.000 1.065 123 V CB -0.121 31.665 31.823 -0.062 0.000 0.717 123 V HN 0.930 nan 8.190 nan 0.000 0.467 129 N N 1.132 119.810 118.700 -0.037 0.000 2.806 129 N HA -0.162 4.578 4.740 0.000 0.000 0.248 129 N C -0.831 174.625 175.510 -0.091 0.000 1.081 129 N CA 1.123 54.164 53.050 -0.016 0.000 0.680 129 N CB -1.196 37.394 38.487 0.171 0.000 0.941 129 N HN 0.866 nan 8.380 nan 0.000 0.554 130 N N -0.144 118.371 118.700 -0.308 0.000 2.456 130 N HA 0.620 5.360 4.740 0.000 0.000 0.296 130 N C -0.723 174.455 175.510 -0.554 0.000 1.102 130 N CA -0.312 52.592 53.050 -0.243 0.000 0.924 130 N CB 0.869 39.277 38.487 -0.132 0.000 1.186 130 N HN 0.132 nan 8.380 nan 0.000 0.492 131 Y N -0.228 120.094 120.300 0.037 0.000 2.638 131 Y HA 0.425 4.975 4.550 0.000 0.000 0.339 131 Y C -0.332 175.609 175.900 0.069 0.000 1.084 131 Y CA -1.076 57.077 58.100 0.087 0.000 1.068 131 Y CB 1.570 40.154 38.460 0.207 0.000 1.294 131 Y HN 0.315 nan 8.280 nan 0.000 0.480 132 K N 1.151 121.709 120.400 0.264 0.000 2.375 132 K HA 0.621 4.941 4.320 0.000 0.000 0.249 132 K C -1.997 174.744 176.600 0.234 0.000 0.942 132 K CA -0.796 55.606 56.287 0.191 0.000 0.806 132 K CB 2.134 34.714 32.500 0.134 0.000 1.227 132 K HN 0.470 nan 8.250 nan 0.000 0.430 133 L N 2.354 123.715 121.223 0.229 0.000 2.357 133 L HA 0.502 4.842 4.340 0.000 0.000 0.273 133 L C -0.718 176.329 176.870 0.295 0.000 1.080 133 L CA -0.808 54.202 54.840 0.282 0.000 0.803 133 L CB 1.632 43.873 42.059 0.304 0.000 1.174 133 L HN 0.597 nan 8.230 nan 0.000 0.443 134 V N 3.607 123.730 119.914 0.347 0.000 2.888 134 V HA 0.420 4.540 4.120 0.000 0.000 0.309 134 V C -1.166 175.123 176.094 0.325 0.000 1.114 134 V CA -0.779 61.689 62.300 0.281 0.000 0.940 134 V CB 2.250 34.178 31.823 0.175 0.000 1.021 134 V HN 0.530 nan 8.190 nan 0.000 0.426 135 F N 4.078 124.060 119.950 0.054 0.000 2.495 135 F HA 0.694 5.223 4.527 0.002 0.000 0.327 135 F C -0.276 175.471 175.800 -0.089 0.000 1.103 135 F CA -0.712 57.194 58.000 -0.156 0.000 0.949 135 F CB 1.294 40.119 39.000 -0.291 0.000 1.142 135 F HN 0.474 nan 8.300 nan 0.000 0.457 136 c N 7.689 125.687 118.600 -1.004 0.000 2.335 136 c HA 0.456 5.026 4.570 0.000 0.000 0.318 136 c C -2.309 171.277 174.090 -0.840 0.000 1.150 136 c CA -1.433 54.516 56.329 -0.633 0.000 1.466 136 c CB 0.495 42.833 42.510 -0.286 0.000 2.024 136 c HN 0.591 nan 8.230 nan 0.000 0.429 137 P HA 0.160 nan 4.420 nan 0.000 0.271 137 P C -0.122 177.070 177.300 -0.180 0.000 1.244 137 P CA -0.023 62.909 63.100 -0.279 0.000 0.793 137 P CB 0.625 32.319 31.700 -0.010 0.000 0.984 144 K N 0.668 121.063 120.400 -0.009 0.000 2.187 144 K HA 0.597 4.917 4.320 0.000 0.000 0.242 144 K C -0.144 176.450 176.600 -0.010 0.000 1.179 144 K CA -0.050 56.236 56.287 -0.002 0.000 1.097 144 K CB -0.882 31.620 32.500 0.002 0.000 1.634 144 K HN 0.772 nan 8.250 nan 0.000 0.335 145 c N 1.327 119.926 118.600 -0.002 0.000 2.319 145 c HA 0.802 5.372 4.570 0.000 0.000 0.335 145 c C 1.254 175.375 174.090 0.051 0.000 1.274 145 c CA -1.169 55.160 56.329 0.001 0.000 1.806 145 c CB 1.060 43.569 42.510 -0.002 0.000 2.329 145 c HN 0.891 nan 8.230 nan 0.000 0.524 146 G N 2.140 110.997 108.800 0.095 0.000 2.367 146 G HA2 0.486 4.446 3.960 0.000 0.000 0.314 146 G HA3 0.486 4.446 3.960 0.000 0.000 0.314 146 G C -0.861 174.123 174.900 0.140 0.000 1.130 146 G CA -0.148 45.019 45.100 0.112 0.000 0.864 146 G HN 0.703 nan 8.290 nan 0.000 0.486 147 D N 0.342 120.810 120.400 0.114 0.000 2.372 147 D HA 0.164 4.804 4.640 0.000 0.000 0.243 147 D C 0.515 176.901 176.300 0.143 0.000 1.121 147 D CA 0.114 54.190 54.000 0.127 0.000 0.898 147 D CB 1.324 42.180 40.800 0.094 0.000 1.202 147 D HN -0.008 nan 8.370 nan 0.000 0.428 148 I N 2.003 122.678 120.570 0.175 0.000 2.315 148 I HA 0.396 4.566 4.170 0.000 0.000 0.291 148 I C 1.020 177.204 176.117 0.113 0.000 1.006 148 I CA -0.074 61.330 61.300 0.174 0.000 1.265 148 I CB 0.678 38.837 38.000 0.265 0.000 1.387 148 I HN 0.278 nan 8.210 nan 0.000 0.475 149 G N 6.805 115.648 108.800 0.072 0.000 3.211 149 G HA2 0.693 4.653 3.960 0.000 0.000 0.262 149 G HA3 0.693 4.653 3.960 0.000 0.000 0.262 149 G C -0.732 174.172 174.900 0.006 0.000 1.352 149 G CA -0.469 44.654 45.100 0.038 0.000 1.004 149 G HN 0.287 nan 8.290 nan 0.000 0.559 150 I N 0.392 120.951 120.570 -0.018 0.000 2.648 150 I HA 0.543 4.713 4.170 0.000 0.000 0.304 150 I C -0.241 175.859 176.117 -0.029 0.000 1.009 150 I CA -0.640 60.631 61.300 -0.048 0.000 1.114 150 I CB 1.689 39.627 38.000 -0.103 0.000 1.293 150 I HN 0.424 nan 8.210 nan 0.000 0.449 151 S N 6.509 122.191 115.700 -0.031 0.000 2.652 151 S HA 0.513 4.983 4.470 0.000 0.000 0.252 151 S C -0.650 173.955 174.600 0.008 0.000 1.219 151 S CA -0.578 57.619 58.200 -0.005 0.000 1.151 151 S CB 0.129 63.320 63.200 -0.014 0.000 1.080 151 S HN 0.381 nan 8.310 nan 0.000 0.481 152 I N 3.844 124.438 120.570 0.040 0.000 2.662 152 I HA 0.070 4.240 4.170 0.000 0.000 0.285 152 I C 0.706 176.911 176.117 0.146 0.000 1.161 152 I CA 0.052 61.386 61.300 0.055 0.000 1.415 152 I CB 0.334 38.355 38.000 0.034 0.000 1.385 152 I HN 0.603 nan 8.210 nan 0.000 0.552 153 D N 6.375 126.823 120.400 0.081 0.000 2.363 153 D HA -0.058 4.582 4.640 0.000 0.000 0.263 153 D C 1.038 177.431 176.300 0.154 0.000 1.258 153 D CA 0.145 54.202 54.000 0.094 0.000 0.907 153 D CB 0.527 41.349 40.800 0.036 0.000 1.107 153 D HN 0.406 nan 8.370 nan 0.000 0.495 154 H N 2.508 121.571 119.070 -0.011 0.000 2.560 154 H HA -0.044 4.512 4.556 0.000 0.000 0.283 154 H C 1.512 176.838 175.328 -0.004 0.000 1.028 154 H CA 1.560 57.604 56.048 -0.006 0.000 1.221 154 H CB 0.105 29.864 29.762 -0.005 0.000 1.363 154 H HN 0.678 nan 8.280 nan 0.000 0.594 155 D N -0.906 119.554 120.400 0.100 0.000 2.652 155 D HA -0.012 4.629 4.640 0.000 0.000 0.261 155 D C 1.932 178.248 176.300 0.026 0.000 1.024 155 D CA 0.727 54.757 54.000 0.050 0.000 0.958 155 D CB -0.760 40.064 40.800 0.040 0.000 1.113 155 D HN 0.509 nan 8.370 nan 0.000 0.471 156 D N -1.352 119.063 120.400 0.024 0.000 2.347 156 D HA 0.360 5.000 4.640 0.000 0.000 0.213 156 D C 2.055 178.359 176.300 0.007 0.000 0.985 156 D CA 1.299 55.306 54.000 0.012 0.000 0.879 156 D CB -0.515 40.290 40.800 0.008 0.000 0.919 156 D HN 1.318 nan 8.370 nan 0.000 0.526 157 G N -0.399 108.406 108.800 0.008 0.000 2.184 157 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 157 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 157 G C 0.834 175.733 174.900 -0.002 0.000 0.975 157 G CA 0.723 45.822 45.100 -0.002 0.000 0.642 157 G HN 0.811 nan 8.290 nan 0.000 0.536 158 T N 1.289 115.842 114.554 -0.002 0.000 2.928 158 T HA 0.376 4.726 4.350 0.000 0.000 0.305 158 T C 0.869 175.549 174.700 -0.034 0.000 1.035 158 T CA 0.172 62.262 62.100 -0.017 0.000 1.145 158 T CB 0.538 69.395 68.868 -0.017 0.000 0.963 158 T HN 0.400 nan 8.240 nan 0.000 0.545 159 R N 3.475 123.935 120.500 -0.067 0.000 2.391 159 R HA 0.254 4.594 4.340 0.000 0.000 0.310 159 R C 0.161 176.403 176.300 -0.097 0.000 1.174 159 R CA -0.407 55.630 56.100 -0.106 0.000 1.118 159 R CB 0.499 30.677 30.300 -0.202 0.000 1.134 159 R HN 0.431 nan 8.270 nan 0.000 0.524 160 R N 2.042 122.499 120.500 -0.072 0.000 2.390 160 R HA 0.233 4.573 4.340 0.000 0.000 0.291 160 R C -0.031 176.222 176.300 -0.078 0.000 1.070 160 R CA -0.504 55.551 56.100 -0.076 0.000 1.014 160 R CB 0.898 31.164 30.300 -0.057 0.000 1.007 160 R HN 0.254 nan 8.270 nan 0.000 0.466 161 L N 4.772 125.935 121.223 -0.099 0.000 2.313 161 L HA 0.268 4.608 4.340 0.000 0.000 0.282 161 L C 0.231 177.070 176.870 -0.051 0.000 1.092 161 L CA -0.105 54.689 54.840 -0.077 0.000 0.831 161 L CB 0.660 42.646 42.059 -0.122 0.000 1.159 161 L HN 0.509 nan 8.230 nan 0.000 0.442 162 V N 2.299 122.203 119.914 -0.016 0.000 3.160 162 V HA 0.600 4.720 4.120 0.000 0.000 0.310 162 V C -0.430 175.680 176.094 0.027 0.000 1.181 162 V CA -0.998 61.296 62.300 -0.009 0.000 1.047 162 V CB 2.220 34.032 31.823 -0.019 0.000 1.068 162 V HN 0.399 nan 8.190 nan 0.000 0.441 163 V N 1.220 121.148 119.914 0.024 0.000 2.432 163 V HA 0.839 4.959 4.120 0.000 0.000 0.275 163 V C -0.061 176.058 176.094 0.042 0.000 1.043 163 V CA 1.018 63.353 62.300 0.058 0.000 0.925 163 V CB 0.782 32.647 31.823 0.069 0.000 0.985 163 V HN 1.583 nan 8.190 nan 0.000 0.466 164 S N 3.969 119.699 115.700 0.050 0.000 2.618 164 S HA 0.494 4.964 4.470 0.000 0.000 0.277 164 S C 0.392 175.016 174.600 0.040 0.000 1.138 164 S CA -0.348 57.873 58.200 0.036 0.000 0.844 164 S CB 2.439 65.655 63.200 0.027 0.000 1.127 164 S HN 0.748 nan 8.310 nan 0.000 0.474 165 K N 1.440 121.858 120.400 0.031 0.000 2.393 165 K HA 0.302 4.622 4.320 0.000 0.000 0.193 165 K C 0.637 177.254 176.600 0.028 0.000 1.026 165 K CA -0.014 56.291 56.287 0.030 0.000 1.064 165 K CB -0.687 31.828 32.500 0.024 0.000 0.833 165 K HN 0.562 nan 8.250 nan 0.000 0.521 166 N N 1.342 120.059 118.700 0.027 0.000 2.366 166 N HA 0.205 4.946 4.740 0.000 0.000 0.277 166 N C 0.360 175.887 175.510 0.030 0.000 1.275 166 N CA 0.024 53.090 53.050 0.026 0.000 0.964 166 N CB 0.136 38.637 38.487 0.023 0.000 1.167 166 N HN 0.307 nan 8.380 nan 0.000 0.568 167 K N 1.658 122.075 120.400 0.028 0.000 2.511 167 K HA 0.088 4.408 4.320 0.000 0.000 0.280 167 K C -2.107 174.513 176.600 0.034 0.000 1.008 167 K CA -0.694 55.611 56.287 0.030 0.000 1.050 167 K CB -1.341 31.176 32.500 0.028 0.000 0.889 167 K HN 0.417 nan 8.250 nan 0.000 0.484 168 P HA 0.271 nan 4.420 nan 0.000 0.274 168 P C -0.555 176.773 177.300 0.046 0.000 1.237 168 P CA -0.817 62.315 63.100 0.053 0.000 0.793 168 P CB 0.688 32.428 31.700 0.067 0.000 0.977 169 L N 2.365 123.618 121.223 0.051 0.000 2.367 169 L HA 0.229 4.569 4.340 0.000 0.000 0.275 169 L C -0.668 176.234 176.870 0.052 0.000 1.129 169 L CA -0.139 54.723 54.840 0.037 0.000 0.839 169 L CB 0.525 42.603 42.059 0.033 0.000 1.133 169 L HN 0.060 nan 8.230 nan 0.000 0.453 170 V N 6.250 126.188 119.914 0.040 0.000 2.435 170 V HA 0.664 4.784 4.120 0.000 0.000 0.290 170 V C -0.018 176.085 176.094 0.014 0.000 1.030 170 V CA -0.188 62.132 62.300 0.034 0.000 0.881 170 V CB 1.446 33.282 31.823 0.022 0.000 0.983 170 V HN 0.762 nan 8.190 nan 0.000 0.445 171 V N 2.852 122.759 119.914 -0.011 0.000 3.141 171 V HA 0.841 4.961 4.120 0.000 0.000 0.312 171 V C -1.059 174.923 176.094 -0.187 0.000 1.157 171 V CA -0.738 61.492 62.300 -0.117 0.000 1.041 171 V CB 2.201 33.896 31.823 -0.214 0.000 1.071 171 V HN 0.950 nan 8.190 nan 0.000 0.441 172 Q N 0.810 120.419 119.800 -0.319 0.000 2.456 172 Q HA 0.702 5.042 4.340 0.000 0.000 0.283 172 Q C -1.965 173.736 176.000 -0.498 0.000 1.084 172 Q CA -0.668 54.981 55.803 -0.257 0.000 0.801 172 Q CB 2.698 31.430 28.738 -0.010 0.000 1.434 172 Q HN 0.671 nan 8.270 nan 0.000 0.419 173 F N 0.271 120.299 119.950 0.131 0.000 2.492 173 F HA 0.458 4.985 4.527 -0.001 0.000 0.327 173 F C -0.084 175.855 175.800 0.232 0.000 1.079 173 F CA -0.764 57.319 58.000 0.139 0.000 0.967 173 F CB 2.239 41.199 39.000 -0.066 0.000 1.169 173 F HN 0.512 nan 8.300 nan 0.000 0.472 174 Q N 2.552 122.661 119.800 0.515 0.000 2.310 174 Q HA 0.319 4.659 4.340 0.000 0.000 0.270 174 Q C -0.888 175.376 176.000 0.442 0.000 1.025 174 Q CA -1.169 54.892 55.803 0.431 0.000 0.772 174 Q CB 1.624 30.571 28.738 0.347 0.000 1.253 174 Q HN 0.571 nan 8.270 nan 0.000 0.450 175 K N 3.261 123.849 120.400 0.313 0.000 2.484 175 K HA 0.061 4.381 4.320 0.000 0.000 0.280 175 K C -0.582 175.977 176.600 -0.067 0.000 1.013 175 K CA -0.076 56.145 56.287 -0.109 0.000 1.029 175 K CB 0.380 32.862 32.500 -0.030 0.000 0.902 175 K HN 0.671 nan 8.250 nan 0.000 0.481 176 L N 0.000 121.073 121.223 -0.251 0.000 2.949 176 L HA 0.000 4.340 4.340 0.000 0.000 0.249 176 L CA 0.000 54.773 54.840 -0.111 0.000 0.813 176 L CB 0.000 41.890 42.059 -0.282 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502