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 2d91_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.632 176.600 0.053 0.000 0.988 1 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 1 K CB 0.000 32.409 32.500 -0.151 0.000 1.064 2 V N 5.596 125.520 119.914 0.017 0.000 2.333 2 V HA 0.402 4.522 4.120 0.001 0.000 0.274 2 V C -0.212 175.935 176.094 0.088 0.000 1.028 2 V CA -0.481 61.898 62.300 0.132 0.000 0.851 2 V CB 0.040 31.927 31.823 0.106 0.000 1.000 2 V HN 0.530 nan 8.190 nan 0.000 0.456 3 F N 2.546 122.535 119.950 0.065 0.000 2.406 3 F HA 0.584 5.111 4.527 0.001 0.000 0.327 3 F C 1.274 177.011 175.800 -0.105 0.000 1.153 3 F CA 0.230 58.206 58.000 -0.039 0.000 1.218 3 F CB 0.605 39.537 39.000 -0.113 0.000 1.215 3 F HN 0.517 nan 8.300 nan 0.000 0.570 4 G N 0.710 109.523 108.800 0.021 0.000 2.451 4 G HA2 0.288 4.248 3.960 0.001 0.000 0.303 4 G HA3 0.288 4.248 3.960 0.001 0.000 0.303 4 G C 0.714 175.417 174.900 -0.330 0.000 1.166 4 G CA -0.633 44.423 45.100 -0.074 0.000 0.884 4 G HN 0.732 nan 8.290 nan 0.000 0.514 5 R N -0.018 120.280 120.500 -0.338 0.000 2.097 5 R HA -0.165 4.175 4.340 0.001 0.000 0.236 5 R C 2.356 178.501 176.300 -0.258 0.000 1.135 5 R CA 2.401 58.233 56.100 -0.448 0.000 0.934 5 R CB -0.743 29.561 30.300 0.008 0.000 0.846 5 R HN 0.530 nan 8.270 nan 0.000 0.431 6 c N 0.566 119.107 118.600 -0.099 0.000 2.440 6 c HA -0.044 4.526 4.570 0.001 0.000 0.278 6 c C 2.583 176.650 174.090 -0.037 0.000 1.295 6 c CA 0.926 57.230 56.329 -0.042 0.000 1.738 6 c CB -0.835 41.669 42.510 -0.011 0.000 1.987 6 c HN 0.680 nan 8.230 nan 0.000 0.492 7 E N 0.520 120.703 120.200 -0.029 0.000 2.077 7 E HA -0.246 4.105 4.350 0.001 0.000 0.193 7 E C 2.023 178.691 176.600 0.114 0.000 0.989 7 E CA 1.164 57.598 56.400 0.056 0.000 0.800 7 E CB -0.181 29.566 29.700 0.078 0.000 0.746 7 E HN 0.502 nan 8.360 nan 0.000 0.452 8 L N 0.806 122.020 121.223 -0.015 0.000 2.072 8 L HA 0.015 4.355 4.340 0.001 0.000 0.205 8 L C 2.309 179.075 176.870 -0.173 0.000 1.079 8 L CA 2.020 56.723 54.840 -0.229 0.000 0.752 8 L CB -0.830 40.932 42.059 -0.495 0.000 0.906 8 L HN 0.196 nan 8.230 nan 0.000 0.436 9 A N -0.142 122.609 122.820 -0.115 0.000 1.873 9 A HA -0.235 4.086 4.320 0.001 0.000 0.218 9 A C 2.483 180.057 177.584 -0.018 0.000 1.193 9 A CA 2.420 54.435 52.037 -0.037 0.000 0.629 9 A CB -1.392 17.615 19.000 0.012 0.000 0.826 9 A HN 0.584 nan 8.150 nan 0.000 0.447 10 A N -0.302 122.518 122.820 -0.001 0.000 1.883 10 A HA 0.076 4.396 4.320 0.001 0.000 0.217 10 A C 2.565 180.167 177.584 0.030 0.000 1.186 10 A CA 2.613 54.661 52.037 0.018 0.000 0.624 10 A CB -1.219 17.798 19.000 0.029 0.000 0.822 10 A HN 1.240 nan 8.150 nan 0.000 0.444 11 A N -0.545 122.300 122.820 0.041 0.000 1.883 11 A HA -0.196 4.125 4.320 0.001 0.000 0.217 11 A C 2.309 179.935 177.584 0.071 0.000 1.186 11 A CA 2.078 54.167 52.037 0.086 0.000 0.624 11 A CB -0.590 18.437 19.000 0.045 0.000 0.822 11 A HN 0.566 nan 8.150 nan 0.000 0.444 12 M N -1.080 118.477 119.600 -0.071 0.000 2.099 12 M HA -0.133 4.347 4.480 0.001 0.000 0.262 12 M C 2.322 178.582 176.300 -0.066 0.000 1.067 12 M CA 2.024 57.251 55.300 -0.122 0.000 1.124 12 M CB -0.384 32.114 32.600 -0.172 0.000 1.353 12 M HN 0.498 nan 8.290 nan 0.000 0.410 13 K N 0.666 121.048 120.400 -0.031 0.000 2.032 13 K HA -0.207 4.113 4.320 0.001 0.000 0.209 13 K C 2.281 178.867 176.600 -0.023 0.000 1.048 13 K CA 1.366 57.642 56.287 -0.018 0.000 0.927 13 K CB -0.229 32.274 32.500 0.005 0.000 0.712 13 K HN 0.082 nan 8.250 nan 0.000 0.441 14 R N 0.458 120.952 120.500 -0.011 0.000 2.200 14 R HA -0.153 4.188 4.340 0.001 0.000 0.234 14 R C 0.485 176.690 176.300 -0.158 0.000 1.127 14 R CA 1.726 57.787 56.100 -0.064 0.000 0.989 14 R CB -0.343 29.926 30.300 -0.051 0.000 0.869 14 R HN 0.433 nan 8.270 nan 0.000 0.459 15 H N -1.266 117.739 119.070 -0.108 0.000 2.519 15 H HA 0.241 4.797 4.556 0.001 0.000 0.289 15 H C 0.635 175.859 175.328 -0.173 0.000 1.040 15 H CA 0.678 56.644 56.048 -0.138 0.000 1.165 15 H CB 0.507 30.166 29.762 -0.173 0.000 1.462 15 H HN 0.494 nan 8.280 nan 0.000 0.555 16 G N 0.786 109.544 108.800 -0.070 0.000 2.225 16 G HA2 -0.279 3.682 3.960 0.001 0.000 0.264 16 G HA3 -0.279 3.682 3.960 0.001 0.000 0.264 16 G C 0.735 175.548 174.900 -0.145 0.000 1.060 16 G CA 0.466 45.521 45.100 -0.074 0.000 0.833 16 G HN 0.483 nan 8.290 nan 0.000 0.498 17 L N -0.614 120.464 121.223 -0.243 0.000 2.513 17 L HA 0.187 4.528 4.340 0.001 0.000 0.222 17 L C 1.337 178.086 176.870 -0.203 0.000 1.096 17 L CA 0.062 54.605 54.840 -0.495 0.000 0.857 17 L CB 0.110 41.632 42.059 -0.894 0.000 1.026 17 L HN 0.312 nan 8.230 nan 0.000 0.469 18 D N 1.431 121.812 120.400 -0.031 0.000 2.451 18 D HA -0.125 4.516 4.640 0.001 0.000 0.254 18 D C 0.578 176.979 176.300 0.168 0.000 1.204 18 D CA 0.608 54.672 54.000 0.107 0.000 0.896 18 D CB 0.173 41.016 40.800 0.072 0.000 1.136 18 D HN 0.059 nan 8.370 nan 0.000 0.499 19 N N 2.381 121.237 118.700 0.260 0.000 2.693 19 N HA -0.319 4.422 4.740 0.001 0.000 0.249 19 N C -0.801 174.842 175.510 0.221 0.000 1.119 19 N CA 0.431 53.612 53.050 0.218 0.000 0.717 19 N CB -1.632 36.921 38.487 0.110 0.000 1.071 19 N HN 0.555 nan 8.380 nan 0.000 0.555 20 Y N 1.842 122.266 120.300 0.207 0.000 2.544 20 Y HA 0.068 4.619 4.550 0.001 0.000 0.330 20 Y C 1.376 177.444 175.900 0.281 0.000 1.136 20 Y CA 0.311 58.501 58.100 0.150 0.000 1.417 20 Y CB 0.484 38.949 38.460 0.008 0.000 1.229 20 Y HN 0.077 nan 8.280 nan 0.000 0.532 21 R N 3.952 124.252 120.500 -0.333 0.000 3.758 21 R HA -0.225 4.116 4.340 0.001 0.000 0.299 21 R C 1.006 177.275 176.300 -0.052 0.000 1.182 21 R CA 1.071 57.088 56.100 -0.140 0.000 0.809 21 R CB -2.080 28.260 30.300 0.067 0.000 1.249 21 R HN 1.457 nan 8.270 nan 0.000 0.497 22 G N -1.426 107.336 108.800 -0.063 0.000 2.176 22 G HA2 -0.363 3.597 3.960 0.001 0.000 0.253 22 G HA3 -0.363 3.597 3.960 0.001 0.000 0.253 22 G C -0.202 174.552 174.900 -0.243 0.000 0.979 22 G CA 0.385 45.380 45.100 -0.175 0.000 0.641 22 G HN 0.344 nan 8.290 nan 0.000 0.530 23 Y N 2.683 123.061 120.300 0.130 0.000 2.477 23 Y HA 0.511 5.062 4.550 0.002 0.000 0.349 23 Y C 1.306 177.335 175.900 0.215 0.000 0.977 23 Y CA -0.264 57.890 58.100 0.091 0.000 1.214 23 Y CB 0.877 39.257 38.460 -0.134 0.000 1.124 23 Y HN 0.390 nan 8.280 nan 0.000 0.521 24 S N 2.594 118.438 115.700 0.239 0.000 2.566 24 S HA -0.070 4.400 4.470 0.001 0.000 0.280 24 S C 1.285 176.076 174.600 0.319 0.000 1.343 24 S CA -0.734 57.607 58.200 0.235 0.000 1.036 24 S CB 0.681 63.978 63.200 0.163 0.000 0.866 24 S HN 0.786 nan 8.310 nan 0.000 0.526 25 L N 3.557 124.959 121.223 0.298 0.000 2.103 25 L HA -0.024 4.317 4.340 0.001 0.000 0.215 25 L C 2.450 179.486 176.870 0.278 0.000 1.080 25 L CA 2.573 57.601 54.840 0.313 0.000 0.764 25 L CB -1.471 40.697 42.059 0.181 0.000 0.890 25 L HN 1.022 nan 8.230 nan 0.000 0.435 26 G N -1.047 107.894 108.800 0.235 0.000 2.450 26 G HA2 -0.318 3.643 3.960 0.001 0.000 0.220 26 G HA3 -0.318 3.643 3.960 0.001 0.000 0.220 26 G C 1.482 176.487 174.900 0.176 0.000 1.130 26 G CA 0.902 46.154 45.100 0.253 0.000 0.760 26 G HN 0.509 nan 8.290 nan 0.000 0.557 27 N N 0.220 119.000 118.700 0.133 0.000 2.106 27 N HA -0.112 4.629 4.740 0.001 0.000 0.188 27 N C 2.012 177.384 175.510 -0.230 0.000 1.029 27 N CA 1.265 54.333 53.050 0.031 0.000 0.848 27 N CB -0.326 38.142 38.487 -0.033 0.000 1.007 27 N HN 0.577 nan 8.380 nan 0.000 0.423 28 W N 1.358 122.588 121.300 -0.117 0.000 2.363 28 W HA -0.065 4.594 4.660 -0.000 0.000 0.296 28 W C 2.357 178.732 176.519 -0.240 0.000 1.212 28 W CA 0.202 57.388 57.345 -0.265 0.000 1.260 28 W CB -0.729 28.587 29.460 -0.239 0.000 1.131 28 W HN -0.175 nan 8.180 nan 0.000 0.530 29 V N -0.560 119.382 119.914 0.046 0.000 2.379 29 V HA -0.314 3.806 4.120 0.001 0.000 0.245 29 V C 2.177 178.070 176.094 -0.334 0.000 1.044 29 V CA 1.699 63.990 62.300 -0.014 0.000 1.036 29 V CB -1.223 30.662 31.823 0.104 0.000 0.664 29 V HN 0.424 nan 8.190 nan 0.000 0.453 30 c N 0.491 118.707 118.600 -0.640 0.000 2.429 30 c HA -0.105 4.466 4.570 0.001 0.000 0.277 30 c C 3.090 176.796 174.090 -0.640 0.000 1.262 30 c CA 0.912 56.478 56.329 -1.271 0.000 1.733 30 c CB -1.188 40.791 42.510 -0.886 0.000 2.010 30 c HN 0.577 nan 8.230 nan 0.000 0.483 31 A N 0.576 123.219 122.820 -0.294 0.000 1.858 31 A HA 0.075 4.395 4.320 0.001 0.000 0.216 31 A C 2.531 179.971 177.584 -0.241 0.000 1.190 31 A CA 2.433 54.364 52.037 -0.177 0.000 0.617 31 A CB -1.378 17.413 19.000 -0.349 0.000 0.827 31 A HN 0.889 nan 8.150 nan 0.000 0.443 32 A N -0.029 122.636 122.820 -0.259 0.000 1.908 32 A HA -0.227 4.093 4.320 0.001 0.000 0.218 32 A C 2.062 179.395 177.584 -0.417 0.000 1.181 32 A CA 2.645 54.561 52.037 -0.202 0.000 0.627 32 A CB -0.505 18.473 19.000 -0.037 0.000 0.818 32 A HN 0.524 nan 8.150 nan 0.000 0.445 33 K N -0.509 119.443 120.400 -0.746 0.000 2.001 33 K HA -0.163 4.157 4.320 0.001 0.000 0.214 33 K C 1.329 177.396 176.600 -0.888 0.000 1.050 33 K CA 2.194 57.693 56.287 -1.313 0.000 0.934 33 K CB -0.709 30.847 32.500 -1.574 0.000 0.718 33 K HN 0.379 nan 8.250 nan 0.000 0.443 34 F N 1.108 120.845 119.950 -0.355 0.000 2.456 34 F HA 0.101 4.628 4.527 0.000 0.000 0.298 34 F C 2.134 177.860 175.800 -0.123 0.000 1.104 34 F CA 0.616 58.501 58.000 -0.192 0.000 1.435 34 F CB -0.122 38.798 39.000 -0.133 0.000 1.078 34 F HN 0.104 nan 8.300 nan 0.000 0.546 35 E N -0.193 120.009 120.200 0.003 0.000 2.076 35 E HA -0.056 4.294 4.350 0.001 0.000 0.190 35 E C 1.801 178.402 176.600 0.000 0.000 0.979 35 E CA 1.622 58.048 56.400 0.043 0.000 0.807 35 E CB -0.236 29.506 29.700 0.069 0.000 0.761 35 E HN 0.405 nan 8.360 nan 0.000 0.454 36 S N -0.736 114.917 115.700 -0.078 0.000 2.893 36 S HA 0.091 4.562 4.470 0.001 0.000 0.258 36 S C 0.356 174.885 174.600 -0.119 0.000 1.034 36 S CA 0.156 58.322 58.200 -0.057 0.000 1.167 36 S CB 0.049 63.248 63.200 -0.001 0.000 1.137 36 S HN 0.102 nan 8.310 nan 0.000 0.650 37 N N 1.508 120.025 118.700 -0.305 0.000 2.721 37 N HA -0.244 4.496 4.740 0.001 0.000 0.249 37 N C -0.465 174.875 175.510 -0.283 0.000 1.072 37 N CA 0.934 53.720 53.050 -0.439 0.000 0.710 37 N CB -2.418 35.965 38.487 -0.174 0.000 0.993 37 N HN 0.660 nan 8.380 nan 0.000 0.547 38 F N -4.049 115.889 119.950 -0.019 0.000 3.057 38 F HA -0.264 4.264 4.527 0.001 0.000 0.287 38 F C 0.656 176.533 175.800 0.128 0.000 0.834 38 F CA 0.713 58.733 58.000 0.033 0.000 1.147 38 F CB -2.146 36.905 39.000 0.085 0.000 1.245 38 F HN 0.450 nan 8.300 nan 0.000 0.509 39 N N 0.695 119.519 118.700 0.206 0.000 2.469 39 N HA 0.313 5.054 4.740 0.001 0.000 0.253 39 N C 1.121 176.728 175.510 0.162 0.000 0.970 39 N CA 0.391 53.553 53.050 0.188 0.000 0.940 39 N CB 1.243 39.798 38.487 0.113 0.000 1.128 39 N HN 0.183 nan 8.380 nan 0.000 0.503 40 T N 0.810 115.490 114.554 0.209 0.000 2.849 40 T HA -0.186 4.165 4.350 0.001 0.000 0.270 40 T C 0.901 175.677 174.700 0.127 0.000 1.066 40 T CA 1.324 63.524 62.100 0.166 0.000 1.130 40 T CB -0.117 68.873 68.868 0.204 0.000 0.864 40 T HN 0.601 nan 8.240 nan 0.000 0.481 41 Q N 0.934 120.801 119.800 0.112 0.000 2.280 41 Q HA 0.510 4.851 4.340 0.001 0.000 0.202 41 Q C 0.621 176.667 176.000 0.077 0.000 0.903 41 Q CA -0.312 55.548 55.803 0.096 0.000 0.948 41 Q CB 0.220 29.004 28.738 0.077 0.000 1.058 41 Q HN 0.692 nan 8.270 nan 0.000 0.493 42 A N 1.714 124.577 122.820 0.072 0.000 2.462 42 A HA 0.366 4.687 4.320 0.001 0.000 0.243 42 A C 0.406 177.997 177.584 0.012 0.000 1.076 42 A CA 0.217 52.278 52.037 0.040 0.000 0.773 42 A CB 0.271 19.294 19.000 0.038 0.000 1.010 42 A HN 0.236 nan 8.150 nan 0.000 0.493 43 T N -0.041 114.488 114.554 -0.041 0.000 2.923 43 T HA 0.601 4.952 4.350 0.001 0.000 0.311 43 T C -1.043 173.583 174.700 -0.124 0.000 1.183 43 T CA -0.888 61.120 62.100 -0.153 0.000 1.020 43 T CB 1.529 70.262 68.868 -0.224 0.000 1.165 43 T HN 0.802 nan 8.240 nan 0.000 0.482 44 N N 1.053 119.657 118.700 -0.160 0.000 2.336 44 N HA 0.388 5.128 4.740 0.001 0.000 0.290 44 N C -1.323 174.118 175.510 -0.115 0.000 1.058 44 N CA -0.669 52.324 53.050 -0.095 0.000 0.865 44 N CB 2.494 40.955 38.487 -0.044 0.000 1.581 44 N HN 0.658 nan 8.380 nan 0.000 0.480 45 R N 2.328 122.780 120.500 -0.080 0.000 2.221 45 R HA 0.300 4.640 4.340 0.001 0.000 0.327 45 R C -0.600 175.679 176.300 -0.035 0.000 1.033 45 R CA -0.170 55.891 56.100 -0.065 0.000 0.887 45 R CB 0.266 30.533 30.300 -0.054 0.000 1.057 45 R HN 0.582 nan 8.270 nan 0.000 0.455 46 N N 0.492 119.176 118.700 -0.026 0.000 2.493 46 N HA 0.049 4.789 4.740 0.001 0.000 0.275 46 N C 0.764 176.267 175.510 -0.012 0.000 1.186 46 N CA -0.008 53.036 53.050 -0.009 0.000 0.978 46 N CB 1.264 39.752 38.487 0.003 0.000 1.184 46 N HN 0.720 nan 8.380 nan 0.000 0.487 47 T N -2.551 111.999 114.554 -0.006 0.000 2.929 47 T HA -0.190 4.160 4.350 0.001 0.000 0.271 47 T C 1.038 175.730 174.700 -0.015 0.000 1.085 47 T CA 1.212 63.307 62.100 -0.009 0.000 1.125 47 T CB -0.246 68.620 68.868 -0.004 0.000 0.874 47 T HN 0.675 nan 8.240 nan 0.000 0.494 48 D N 0.671 121.059 120.400 -0.019 0.000 2.340 48 D HA 0.215 4.856 4.640 0.001 0.000 0.220 48 D C 1.682 177.957 176.300 -0.041 0.000 1.039 48 D CA 0.665 54.645 54.000 -0.034 0.000 0.866 48 D CB -0.543 40.229 40.800 -0.047 0.000 0.913 48 D HN 0.608 nan 8.370 nan 0.000 0.523 49 G N 0.328 109.110 108.800 -0.030 0.000 2.234 49 G HA2 -0.287 3.673 3.960 0.001 0.000 0.235 49 G HA3 -0.287 3.673 3.960 0.001 0.000 0.235 49 G C 0.486 175.372 174.900 -0.022 0.000 0.997 49 G CA 0.374 45.458 45.100 -0.028 0.000 0.623 49 G HN 0.808 nan 8.290 nan 0.000 0.514 50 S N -0.129 115.554 115.700 -0.029 0.000 2.608 50 S HA 0.690 5.160 4.470 0.001 0.000 0.261 50 S C 0.008 174.614 174.600 0.010 0.000 1.314 50 S CA 0.901 59.097 58.200 -0.006 0.000 0.992 50 S CB 1.877 65.061 63.200 -0.026 0.000 0.935 50 S HN 0.777 nan 8.310 nan 0.000 0.564 51 T N 1.335 115.921 114.554 0.053 0.000 2.912 51 T HA 0.455 4.806 4.350 0.001 0.000 0.299 51 T C -1.630 173.040 174.700 -0.050 0.000 1.052 51 T CA -0.739 61.314 62.100 -0.078 0.000 0.996 51 T CB 1.434 70.165 68.868 -0.229 0.000 1.070 51 T HN 0.644 nan 8.240 nan 0.000 0.465 52 D N 1.654 121.960 120.400 -0.157 0.000 2.177 52 D HA 0.445 5.085 4.640 0.001 0.000 0.247 52 D C -0.894 175.315 176.300 -0.152 0.000 1.063 52 D CA -0.036 53.966 54.000 0.004 0.000 0.867 52 D CB 1.206 42.031 40.800 0.041 0.000 1.168 52 D HN 0.392 nan 8.370 nan 0.000 0.445 53 Y N 0.051 120.406 120.300 0.092 0.000 2.499 53 Y HA 0.525 5.076 4.550 0.000 0.000 0.347 53 Y C 1.117 177.064 175.900 0.080 0.000 0.987 53 Y CA -0.551 57.596 58.100 0.078 0.000 1.044 53 Y CB 2.086 40.589 38.460 0.071 0.000 1.245 53 Y HN 0.648 nan 8.280 nan 0.000 0.461 54 G N 1.464 110.396 108.800 0.219 0.000 2.741 54 G HA2 -0.283 3.677 3.960 0.001 0.000 0.222 54 G HA3 -0.283 3.677 3.960 0.001 0.000 0.222 54 G C 0.611 175.572 174.900 0.102 0.000 1.364 54 G CA -0.052 45.135 45.100 0.147 0.000 0.866 54 G HN 0.804 nan 8.290 nan 0.000 0.555 55 I N -0.184 120.425 120.570 0.066 0.000 2.335 55 I HA -0.047 4.124 4.170 0.001 0.000 0.251 55 I C 2.000 178.127 176.117 0.016 0.000 1.129 55 I CA 1.461 62.776 61.300 0.025 0.000 1.402 55 I CB -0.100 37.872 38.000 -0.046 0.000 1.069 55 I HN 0.342 nan 8.210 nan 0.000 0.424 56 L N 0.268 121.530 121.223 0.065 0.000 2.965 56 L HA 0.177 4.517 4.340 0.001 0.000 0.254 56 L C -0.058 177.017 176.870 0.341 0.000 1.220 56 L CA -0.208 54.710 54.840 0.130 0.000 1.023 56 L CB 0.252 42.363 42.059 0.087 0.000 1.355 56 L HN 0.165 nan 8.230 nan 0.000 0.545 57 Q N 1.532 121.467 119.800 0.225 0.000 2.426 57 Q HA -0.195 4.145 4.340 0.001 0.000 0.359 57 Q C -0.102 176.046 176.000 0.247 0.000 1.381 57 Q CA 1.033 56.965 55.803 0.214 0.000 1.060 57 Q CB -1.408 27.436 28.738 0.177 0.000 1.253 57 Q HN 0.506 nan 8.270 nan 0.000 0.363 58 I N 1.131 121.858 120.570 0.262 0.000 2.471 58 I HA 0.031 4.202 4.170 0.001 0.000 0.286 58 I C 1.097 177.412 176.117 0.329 0.000 1.079 58 I CA -0.251 61.189 61.300 0.233 0.000 1.398 58 I CB 0.532 38.644 38.000 0.186 0.000 1.403 58 I HN 0.188 nan 8.210 nan 0.000 0.530 59 N N 3.506 122.419 118.700 0.356 0.000 2.518 59 N HA -0.006 4.734 4.740 0.001 0.000 0.266 59 N C 1.143 176.870 175.510 0.363 0.000 1.196 59 N CA 0.038 53.297 53.050 0.350 0.000 0.947 59 N CB 1.027 39.703 38.487 0.314 0.000 1.098 59 N HN 0.595 nan 8.380 nan 0.000 0.450 60 S N 2.487 118.356 115.700 0.281 0.000 2.461 60 S HA -0.088 4.382 4.470 0.001 0.000 0.228 60 S C 1.820 176.425 174.600 0.009 0.000 1.005 60 S CA 0.257 58.564 58.200 0.178 0.000 0.942 60 S CB -0.148 63.191 63.200 0.232 0.000 0.776 60 S HN 0.642 nan 8.310 nan 0.000 0.514 61 R N 0.325 120.787 120.500 -0.063 0.000 2.159 61 R HA -0.008 4.333 4.340 0.001 0.000 0.237 61 R C 1.378 177.334 176.300 -0.574 0.000 1.131 61 R CA 1.861 57.746 56.100 -0.357 0.000 0.982 61 R CB -0.402 29.595 30.300 -0.504 0.000 0.868 61 R HN 0.656 nan 8.270 nan 0.000 0.453 62 W N -2.886 118.225 121.300 -0.314 0.000 3.336 62 W HA 0.164 4.825 4.660 0.001 0.000 0.221 62 W C 0.946 177.031 176.519 -0.724 0.000 1.086 62 W CA -0.331 56.618 57.345 -0.659 0.000 1.457 62 W CB -0.583 28.189 29.460 -1.146 0.000 0.756 62 W HN 0.077 nan 8.180 nan 0.000 0.783 63 W N 0.937 122.359 121.300 0.203 0.000 2.762 63 W HA 0.154 4.815 4.660 0.001 0.000 0.265 63 W C 0.897 177.444 176.519 0.047 0.000 1.263 63 W CA 0.615 58.026 57.345 0.110 0.000 1.411 63 W CB -0.194 29.318 29.460 0.088 0.000 1.065 63 W HN -0.304 nan 8.180 nan 0.000 0.609 64 c N -0.663 118.044 118.600 0.178 0.000 3.173 64 c HA 0.623 5.194 4.570 0.001 0.000 0.310 64 c C -0.676 173.404 174.090 -0.016 0.000 1.306 64 c CA -1.470 54.893 56.329 0.057 0.000 1.426 64 c CB 0.875 43.383 42.510 -0.004 0.000 1.800 64 c HN 0.176 nan 8.230 nan 0.000 0.470 65 N N 1.000 119.672 118.700 -0.047 0.000 2.426 65 N HA 0.503 5.243 4.740 0.001 0.000 0.275 65 N C 0.076 175.535 175.510 -0.086 0.000 1.019 65 N CA -0.016 53.001 53.050 -0.055 0.000 0.941 65 N CB 1.015 39.479 38.487 -0.039 0.000 1.123 65 N HN 0.856 nan 8.380 nan 0.000 0.486 66 D N 2.068 122.434 120.400 -0.056 0.000 2.513 66 D HA 0.184 4.824 4.640 0.001 0.000 0.222 66 D C 1.063 177.366 176.300 0.005 0.000 1.210 66 D CA 0.044 54.023 54.000 -0.034 0.000 0.825 66 D CB -0.473 40.353 40.800 0.044 0.000 1.037 66 D HN 0.706 nan 8.370 nan 0.000 0.506 67 G N 2.198 110.992 108.800 -0.009 0.000 2.200 67 G HA2 -0.407 3.553 3.960 0.001 0.000 0.268 67 G HA3 -0.407 3.553 3.960 0.001 0.000 0.268 67 G C 0.855 175.755 174.900 0.000 0.000 0.986 67 G CA 0.843 45.940 45.100 -0.007 0.000 0.677 67 G HN 0.666 nan 8.290 nan 0.000 0.532 68 R N -1.509 118.998 120.500 0.012 0.000 2.592 68 R HA 0.422 4.762 4.340 0.001 0.000 0.439 68 R C -0.237 176.064 176.300 0.001 0.000 0.995 68 R CA 0.161 56.267 56.100 0.011 0.000 1.141 68 R CB -0.017 30.299 30.300 0.027 0.000 1.495 68 R HN 0.114 nan 8.270 nan 0.000 0.579 69 T N 2.896 117.441 114.554 -0.015 0.000 3.250 69 T HA 0.324 4.674 4.350 0.001 0.000 0.391 69 T C -2.590 172.067 174.700 -0.072 0.000 1.502 69 T CA -1.493 60.582 62.100 -0.042 0.000 1.320 69 T CB 1.327 70.167 68.868 -0.046 0.000 1.102 69 T HN 0.019 nan 8.240 nan 0.000 0.610 70 P HA 0.172 nan 4.420 nan 0.000 0.260 70 P C 1.027 178.268 177.300 -0.099 0.000 1.172 70 P CA 0.986 64.044 63.100 -0.069 0.000 0.760 70 P CB 0.209 31.876 31.700 -0.055 0.000 0.773 71 G N 1.934 110.675 108.800 -0.097 0.000 2.246 71 G HA2 -0.181 3.779 3.960 0.001 0.000 0.273 71 G HA3 -0.181 3.779 3.960 0.001 0.000 0.273 71 G C 0.271 175.062 174.900 -0.181 0.000 1.055 71 G CA 0.261 45.289 45.100 -0.119 0.000 0.851 71 G HN 0.795 nan 8.290 nan 0.000 0.500 72 S N -1.712 113.875 115.700 -0.187 0.000 2.739 72 S HA 0.927 5.398 4.470 0.001 0.000 0.306 72 S C 0.168 174.639 174.600 -0.215 0.000 1.115 72 S CA -0.828 57.206 58.200 -0.276 0.000 0.985 72 S CB 2.264 65.310 63.200 -0.257 0.000 1.133 72 S HN 0.455 nan 8.310 nan 0.000 0.541 73 R N 0.394 120.742 120.500 -0.254 0.000 2.797 73 R HA 0.517 4.857 4.340 0.001 0.000 0.251 73 R C -0.232 176.009 176.300 -0.100 0.000 1.107 73 R CA -0.678 55.338 56.100 -0.141 0.000 1.084 73 R CB 0.395 30.639 30.300 -0.094 0.000 1.205 73 R HN 0.881 nan 8.270 nan 0.000 0.515 74 N N 0.738 119.411 118.700 -0.046 0.000 2.646 74 N HA 0.117 4.857 4.740 0.001 0.000 0.303 74 N C 0.060 175.598 175.510 0.048 0.000 1.921 74 N CA 0.088 53.140 53.050 0.003 0.000 0.872 74 N CB 0.328 38.815 38.487 -0.001 0.000 1.327 74 N HN 0.398 nan 8.380 nan 0.000 0.492 75 L N -0.463 120.785 121.223 0.042 0.000 2.197 75 L HA -0.226 4.114 4.340 0.001 0.000 0.215 75 L C 1.526 178.536 176.870 0.234 0.000 1.095 75 L CA 1.108 56.017 54.840 0.116 0.000 0.764 75 L CB -0.356 41.714 42.059 0.019 0.000 0.897 75 L HN 0.577 nan 8.230 nan 0.000 0.436 76 c N -0.429 118.334 118.600 0.272 0.000 2.697 76 c HA 0.134 4.704 4.570 0.001 0.000 0.267 76 c C 1.040 175.196 174.090 0.109 0.000 1.278 76 c CA -0.707 55.745 56.329 0.206 0.000 1.708 76 c CB -1.347 41.292 42.510 0.216 0.000 1.860 76 c HN 0.581 nan 8.230 nan 0.000 0.589 77 N N 1.760 120.512 118.700 0.087 0.000 2.705 77 N HA -0.192 4.549 4.740 0.001 0.000 0.255 77 N C -0.644 174.884 175.510 0.030 0.000 1.008 77 N CA 1.569 54.647 53.050 0.047 0.000 0.742 77 N CB -1.238 37.273 38.487 0.041 0.000 0.906 77 N HN 0.800 nan 8.380 nan 0.000 0.541 78 I N -4.866 115.719 120.570 0.024 0.000 2.918 78 I HA 0.623 4.793 4.170 0.001 0.000 0.301 78 I C -2.953 173.147 176.117 -0.028 0.000 1.312 78 I CA -2.412 58.889 61.300 0.001 0.000 1.007 78 I CB 2.627 40.630 38.000 0.004 0.000 1.281 78 I HN -0.315 nan 8.210 nan 0.000 0.440 79 P HA 0.221 nan 4.420 nan 0.000 0.271 79 P C 0.331 177.544 177.300 -0.146 0.000 1.216 79 P CA -0.303 62.748 63.100 -0.081 0.000 0.771 79 P CB 0.820 32.485 31.700 -0.059 0.000 0.864 80 c N 1.381 119.818 118.600 -0.273 0.000 2.411 80 c HA -0.153 4.418 4.570 0.001 0.000 0.279 80 c C 2.696 176.512 174.090 -0.457 0.000 1.288 80 c CA 1.886 57.885 56.329 -0.551 0.000 1.764 80 c CB -1.764 39.999 42.510 -1.245 0.000 1.974 80 c HN 0.694 nan 8.230 nan 0.000 0.498 81 S N 1.640 117.180 115.700 -0.267 0.000 2.440 81 S HA -0.103 4.367 4.470 0.001 0.000 0.238 81 S C 1.832 176.411 174.600 -0.036 0.000 1.010 81 S CA 1.324 59.472 58.200 -0.088 0.000 0.972 81 S CB -0.433 62.747 63.200 -0.033 0.000 0.774 81 S HN 0.652 nan 8.310 nan 0.000 0.501 82 A N 1.648 124.435 122.820 -0.055 0.000 2.067 82 A HA 0.269 4.590 4.320 0.001 0.000 0.219 82 A C 2.070 179.652 177.584 -0.002 0.000 1.158 82 A CA 0.904 52.929 52.037 -0.020 0.000 0.661 82 A CB -0.683 18.303 19.000 -0.024 0.000 0.801 82 A HN 0.603 nan 8.150 nan 0.000 0.452 83 L N -0.759 120.463 121.223 -0.002 0.000 2.610 83 L HA 0.085 4.425 4.340 0.001 0.000 0.232 83 L C 1.409 178.330 176.870 0.085 0.000 1.149 83 L CA 0.154 55.019 54.840 0.042 0.000 0.872 83 L CB -0.225 41.879 42.059 0.074 0.000 0.992 83 L HN 0.330 nan 8.230 nan 0.000 0.447 84 L N -1.675 119.601 121.223 0.088 0.000 2.640 84 L HA 0.153 4.494 4.340 0.001 0.000 0.230 84 L C 1.400 178.321 176.870 0.086 0.000 1.123 84 L CA -0.155 54.750 54.840 0.109 0.000 0.900 84 L CB 0.163 42.299 42.059 0.129 0.000 1.146 84 L HN 0.107 nan 8.230 nan 0.000 0.484 85 S N 0.226 115.965 115.700 0.064 0.000 2.569 85 S HA -0.044 4.427 4.470 0.001 0.000 0.274 85 S C 1.568 176.218 174.600 0.085 0.000 1.353 85 S CA 0.287 58.522 58.200 0.057 0.000 1.023 85 S CB 1.010 64.233 63.200 0.037 0.000 0.876 85 S HN 0.407 nan 8.310 nan 0.000 0.540 86 S N 1.599 117.344 115.700 0.074 0.000 2.428 86 S HA -0.043 4.428 4.470 0.001 0.000 0.230 86 S C 0.558 175.245 174.600 0.144 0.000 1.014 86 S CA 0.500 58.756 58.200 0.093 0.000 0.957 86 S CB -0.300 62.911 63.200 0.017 0.000 0.784 86 S HN 0.807 nan 8.310 nan 0.000 0.499 87 D N 2.333 122.786 120.400 0.089 0.000 2.352 87 D HA 0.119 4.759 4.640 0.001 0.000 0.245 87 D C 1.136 177.443 176.300 0.012 0.000 1.224 87 D CA -0.463 53.581 54.000 0.073 0.000 0.879 87 D CB 0.677 41.508 40.800 0.053 0.000 1.057 87 D HN 0.521 nan 8.370 nan 0.000 0.491 88 I N 1.228 121.765 120.570 -0.055 0.000 3.456 88 I HA -0.085 4.085 4.170 0.001 0.000 0.291 88 I C 1.241 177.171 176.117 -0.312 0.000 1.307 88 I CA -0.074 61.105 61.300 -0.201 0.000 1.333 88 I CB -0.298 37.494 38.000 -0.347 0.000 1.032 88 I HN 0.086 nan 8.210 nan 0.000 0.506 89 T N 2.069 116.472 114.554 -0.251 0.000 2.597 89 T HA -0.258 4.092 4.350 0.001 0.000 0.267 89 T C 2.153 176.782 174.700 -0.119 0.000 1.053 89 T CA 2.349 64.349 62.100 -0.167 0.000 1.165 89 T CB -0.332 68.546 68.868 0.015 0.000 0.863 89 T HN 0.674 nan 8.240 nan 0.000 0.427 90 A N 1.009 123.785 122.820 -0.073 0.000 1.908 90 A HA -0.120 4.200 4.320 0.001 0.000 0.218 90 A C 2.637 180.179 177.584 -0.070 0.000 1.181 90 A CA 2.164 54.169 52.037 -0.053 0.000 0.627 90 A CB -0.911 18.074 19.000 -0.026 0.000 0.818 90 A HN 0.451 nan 8.150 nan 0.000 0.445 91 S N -0.583 115.066 115.700 -0.085 0.000 2.356 91 S HA -0.123 4.347 4.470 0.001 0.000 0.223 91 S C 1.926 176.439 174.600 -0.145 0.000 1.032 91 S CA 1.397 59.549 58.200 -0.079 0.000 1.005 91 S CB -0.471 62.684 63.200 -0.074 0.000 0.867 91 S HN 0.350 nan 8.310 nan 0.000 0.449 92 V N 3.079 122.853 119.914 -0.233 0.000 2.287 92 V HA -0.192 3.929 4.120 0.001 0.000 0.248 92 V C 2.225 178.138 176.094 -0.302 0.000 1.053 92 V CA 1.590 63.693 62.300 -0.329 0.000 1.027 92 V CB -0.719 30.879 31.823 -0.375 0.000 0.646 92 V HN 0.458 nan 8.190 nan 0.000 0.447 93 N N -0.694 117.885 118.700 -0.203 0.000 2.166 93 N HA -0.183 4.557 4.740 0.001 0.000 0.186 93 N C 1.875 177.301 175.510 -0.141 0.000 1.019 93 N CA 1.822 54.773 53.050 -0.165 0.000 0.856 93 N CB -0.546 37.888 38.487 -0.088 0.000 0.993 93 N HN 0.566 nan 8.380 nan 0.000 0.426 94 c N 0.964 119.500 118.600 -0.107 0.000 2.457 94 c HA 0.197 4.768 4.570 0.001 0.000 0.278 94 c C 2.805 176.800 174.090 -0.159 0.000 1.309 94 c CA 0.813 57.090 56.329 -0.088 0.000 1.735 94 c CB -1.126 41.367 42.510 -0.028 0.000 1.992 94 c HN 0.444 nan 8.230 nan 0.000 0.493 95 A N 0.402 123.153 122.820 -0.116 0.000 1.902 95 A HA -0.162 4.158 4.320 0.001 0.000 0.217 95 A C 2.212 179.765 177.584 -0.051 0.000 1.181 95 A CA 1.715 53.767 52.037 0.024 0.000 0.623 95 A CB -0.617 18.365 19.000 -0.031 0.000 0.818 95 A HN 0.727 nan 8.150 nan 0.000 0.443 96 K N -0.521 119.701 120.400 -0.298 0.000 2.152 96 K HA -0.186 4.135 4.320 0.001 0.000 0.206 96 K C 2.129 178.707 176.600 -0.037 0.000 1.048 96 K CA 1.744 57.780 56.287 -0.419 0.000 0.933 96 K CB -0.099 31.968 32.500 -0.723 0.000 0.721 96 K HN 0.538 nan 8.250 nan 0.000 0.447 97 K N 0.883 121.238 120.400 -0.075 0.000 2.243 97 K HA 0.016 4.336 4.320 0.001 0.000 0.201 97 K C 1.895 178.404 176.600 -0.152 0.000 1.051 97 K CA 0.447 56.717 56.287 -0.028 0.000 0.970 97 K CB 0.185 32.682 32.500 -0.005 0.000 0.755 97 K HN 0.019 nan 8.250 nan 0.000 0.465 98 I N 0.543 120.883 120.570 -0.384 0.000 2.163 98 I HA -0.218 3.952 4.170 0.001 0.000 0.240 98 I C 2.101 178.096 176.117 -0.202 0.000 1.081 98 I CA 0.782 61.667 61.300 -0.692 0.000 1.353 98 I CB -0.110 37.326 38.000 -0.941 0.000 1.054 98 I HN -0.006 nan 8.210 nan 0.000 0.407 99 V N 0.112 120.107 119.914 0.136 0.000 3.383 99 V HA -0.134 3.987 4.120 0.001 0.000 0.272 99 V C 1.528 177.747 176.094 0.208 0.000 1.181 99 V CA 1.680 64.139 62.300 0.265 0.000 1.171 99 V CB -0.332 31.799 31.823 0.513 0.000 0.800 99 V HN 0.359 nan 8.190 nan 0.000 0.515 100 S N -0.868 114.925 115.700 0.154 0.000 2.593 100 S HA 0.124 4.594 4.470 0.001 0.000 0.236 100 S C 1.065 175.717 174.600 0.087 0.000 0.991 100 S CA 0.175 58.457 58.200 0.136 0.000 0.963 100 S CB 0.289 63.585 63.200 0.160 0.000 0.865 100 S HN 0.658 nan 8.310 nan 0.000 0.488 101 D N 1.204 121.641 120.400 0.061 0.000 2.349 101 D HA 0.220 4.861 4.640 0.001 0.000 0.224 101 D C 1.515 177.835 176.300 0.033 0.000 1.029 101 D CA 0.965 55.005 54.000 0.067 0.000 0.879 101 D CB -0.101 40.762 40.800 0.106 0.000 0.906 101 D HN 0.446 nan 8.370 nan 0.000 0.528 102 G N 0.224 109.046 108.800 0.037 0.000 2.376 102 G HA2 -0.268 3.692 3.960 0.001 0.000 0.208 102 G HA3 -0.268 3.692 3.960 0.001 0.000 0.208 102 G C 1.200 176.121 174.900 0.034 0.000 1.032 102 G CA 0.009 45.127 45.100 0.030 0.000 0.641 102 G HN 0.255 nan 8.290 nan 0.000 0.503 103 N N 2.312 121.023 118.700 0.018 0.000 2.398 103 N HA 0.349 5.089 4.740 0.001 0.000 0.188 103 N C 1.653 177.193 175.510 0.049 0.000 1.122 103 N CA 1.911 54.977 53.050 0.027 0.000 0.866 103 N CB 0.190 38.673 38.487 -0.006 0.000 0.970 103 N HN 1.443 nan 8.380 nan 0.000 0.462 104 G N 1.485 110.320 108.800 0.058 0.000 2.547 104 G HA2 -0.340 3.621 3.960 0.001 0.000 0.271 104 G HA3 -0.340 3.621 3.960 0.001 0.000 0.271 104 G C 0.710 175.493 174.900 -0.196 0.000 1.209 104 G CA 0.289 45.426 45.100 0.062 0.000 0.959 104 G HN 0.273 nan 8.290 nan 0.000 0.563 105 M N 1.532 120.700 119.600 -0.720 0.000 2.618 105 M HA 0.077 4.557 4.480 0.001 0.000 0.240 105 M C 1.884 178.038 176.300 -0.243 0.000 1.123 105 M CA 0.258 55.011 55.300 -0.913 0.000 1.060 105 M CB -0.258 30.786 32.600 -2.594 0.000 1.535 105 M HN 0.455 nan 8.290 nan 0.000 0.507 106 N N 1.015 119.727 118.700 0.019 0.000 2.520 106 N HA -0.051 4.689 4.740 0.001 0.000 0.185 106 N C 1.552 177.132 175.510 0.116 0.000 1.068 106 N CA 0.853 54.063 53.050 0.267 0.000 0.911 106 N CB 0.056 38.681 38.487 0.229 0.000 0.961 106 N HN 0.352 nan 8.380 nan 0.000 0.446 107 A N -0.095 122.700 122.820 -0.042 0.000 2.067 107 A HA -0.085 4.235 4.320 0.001 0.000 0.219 107 A C 0.623 178.020 177.584 -0.311 0.000 1.158 107 A CA 0.399 52.280 52.037 -0.260 0.000 0.661 107 A CB -0.164 18.499 19.000 -0.561 0.000 0.801 107 A HN 0.278 nan 8.150 nan 0.000 0.452 108 W N 0.512 121.797 121.300 -0.024 0.000 2.295 108 W HA 0.375 5.036 4.660 0.001 0.000 0.333 108 W C 0.536 177.124 176.519 0.115 0.000 0.990 108 W CA -0.831 56.529 57.345 0.026 0.000 1.453 108 W CB 0.961 30.399 29.460 -0.037 0.000 1.263 108 W HN -0.002 nan 8.180 nan 0.000 0.380 109 V N 3.404 123.448 119.914 0.217 0.000 2.392 109 V HA -0.344 3.776 4.120 0.001 0.000 0.249 109 V C 2.321 178.504 176.094 0.149 0.000 1.059 109 V CA 2.593 64.988 62.300 0.159 0.000 1.051 109 V CB -1.013 30.864 31.823 0.091 0.000 0.658 109 V HN 0.650 nan 8.190 nan 0.000 0.455 110 A N -0.987 121.940 122.820 0.178 0.000 1.972 110 A HA -0.266 4.054 4.320 0.001 0.000 0.219 110 A C 1.931 179.580 177.584 0.109 0.000 1.169 110 A CA 1.822 53.927 52.037 0.114 0.000 0.635 110 A CB -0.793 18.304 19.000 0.161 0.000 0.810 110 A HN 0.760 nan 8.150 nan 0.000 0.446 111 W N 0.559 121.881 121.300 0.036 0.000 2.379 111 W HA -0.126 4.534 4.660 -0.000 0.000 0.307 111 W C 2.387 178.893 176.519 -0.022 0.000 1.200 111 W CA 1.834 59.163 57.345 -0.027 0.000 1.297 111 W CB -0.222 29.187 29.460 -0.084 0.000 1.140 111 W HN 0.270 nan 8.180 nan 0.000 0.507 112 R N 0.276 120.818 120.500 0.070 0.000 2.083 112 R HA -0.189 4.151 4.340 0.001 0.000 0.237 112 R C 1.682 177.837 176.300 -0.242 0.000 1.137 112 R CA 1.938 57.947 56.100 -0.152 0.000 0.951 112 R CB -0.683 29.680 30.300 0.105 0.000 0.851 112 R HN 0.195 nan 8.270 nan 0.000 0.434 113 N N 0.063 118.677 118.700 -0.144 0.000 2.416 113 N HA -0.038 4.702 4.740 0.001 0.000 0.177 113 N C 0.997 176.370 175.510 -0.229 0.000 1.036 113 N CA 0.860 53.816 53.050 -0.158 0.000 0.901 113 N CB 0.239 38.663 38.487 -0.105 0.000 0.976 113 N HN 0.330 nan 8.380 nan 0.000 0.444 114 R N -1.590 118.738 120.500 -0.287 0.000 2.517 114 R HA 0.325 4.665 4.340 0.001 0.000 0.265 114 R C 0.909 177.060 176.300 -0.248 0.000 0.921 114 R CA 0.050 55.929 56.100 -0.369 0.000 1.054 114 R CB 0.506 30.370 30.300 -0.726 0.000 1.340 114 R HN 0.119 nan 8.270 nan 0.000 0.551 115 c N 0.532 118.932 118.600 -0.333 0.000 2.553 115 c HA 0.186 4.756 4.570 0.001 0.000 0.447 115 c C 0.991 174.770 174.090 -0.519 0.000 1.351 115 c CA -0.480 55.668 56.329 -0.302 0.000 2.354 115 c CB 0.179 42.528 42.510 -0.267 0.000 2.905 115 c HN 0.255 nan 8.230 nan 0.000 0.554 116 K N 1.379 121.149 120.400 -1.049 0.000 2.466 116 K HA 0.314 4.635 4.320 0.001 0.000 0.278 116 K C 1.112 177.478 176.600 -0.390 0.000 1.048 116 K CA 1.310 57.024 56.287 -0.954 0.000 1.088 116 K CB -0.239 31.515 32.500 -1.242 0.000 0.884 116 K HN 0.657 nan 8.250 nan 0.000 0.478 117 G N 2.495 111.173 108.800 -0.203 0.000 2.176 117 G HA2 -0.285 3.675 3.960 0.001 0.000 0.253 117 G HA3 -0.285 3.675 3.960 0.001 0.000 0.253 117 G C 0.142 175.009 174.900 -0.054 0.000 0.979 117 G CA 0.549 45.591 45.100 -0.097 0.000 0.641 117 G HN 0.847 nan 8.290 nan 0.000 0.530 118 T N -2.389 112.141 114.554 -0.041 0.000 2.937 118 T HA 0.563 4.914 4.350 0.001 0.000 0.283 118 T C -0.172 174.570 174.700 0.070 0.000 1.012 118 T CA 0.189 62.302 62.100 0.022 0.000 0.997 118 T CB 2.110 71.016 68.868 0.064 0.000 1.136 118 T HN 0.148 nan 8.240 nan 0.000 0.551 119 D N 0.947 121.395 120.400 0.079 0.000 2.517 119 D HA 0.190 4.830 4.640 0.001 0.000 0.220 119 D C 1.509 177.902 176.300 0.155 0.000 1.158 119 D CA -0.490 53.561 54.000 0.086 0.000 0.992 119 D CB -0.247 40.577 40.800 0.040 0.000 1.058 119 D HN 0.512 nan 8.370 nan 0.000 0.516 120 V N 1.352 121.406 119.914 0.235 0.000 2.913 120 V HA -0.185 3.935 4.120 0.001 0.000 0.260 120 V C 1.990 178.306 176.094 0.369 0.000 1.098 120 V CA 1.384 63.939 62.300 0.425 0.000 1.121 120 V CB -0.859 31.165 31.823 0.334 0.000 0.714 120 V HN 0.529 nan 8.190 nan 0.000 0.487 121 Q N 1.083 121.006 119.800 0.205 0.000 2.170 121 Q HA -0.127 4.214 4.340 0.001 0.000 0.203 121 Q C 2.188 178.254 176.000 0.111 0.000 0.976 121 Q CA 1.798 57.692 55.803 0.152 0.000 0.858 121 Q CB -0.393 28.403 28.738 0.096 0.000 0.907 121 Q HN 0.742 nan 8.270 nan 0.000 0.433 122 A N -0.347 122.496 122.820 0.038 0.000 2.131 122 A HA -0.167 4.153 4.320 0.001 0.000 0.220 122 A C 1.180 178.666 177.584 -0.164 0.000 1.158 122 A CA 0.891 52.868 52.037 -0.099 0.000 0.665 122 A CB -0.921 17.956 19.000 -0.204 0.000 0.795 122 A HN 0.662 nan 8.150 nan 0.000 0.460 123 W N -0.141 121.197 121.300 0.064 0.000 2.937 123 W HA 0.153 4.812 4.660 -0.000 0.000 0.245 123 W C 1.506 178.055 176.519 0.050 0.000 1.306 123 W CA 0.733 58.120 57.345 0.069 0.000 1.470 123 W CB -0.003 29.511 29.460 0.089 0.000 1.132 123 W HN 0.497 nan 8.180 nan 0.000 0.675 124 I N -2.462 118.226 120.570 0.198 0.000 4.050 124 I HA 0.385 4.555 4.170 0.001 0.000 0.327 124 I C 0.296 176.453 176.117 0.067 0.000 1.473 124 I CA -0.561 60.817 61.300 0.130 0.000 1.124 124 I CB -0.220 37.859 38.000 0.132 0.000 1.129 124 I HN -0.350 nan 8.210 nan 0.000 0.428 125 R N 1.952 122.474 120.500 0.037 0.000 2.340 125 R HA 0.491 4.831 4.340 0.001 0.000 0.300 125 R C 1.029 177.332 176.300 0.004 0.000 1.069 125 R CA 0.713 56.821 56.100 0.012 0.000 0.984 125 R CB 1.003 31.296 30.300 -0.010 0.000 1.003 125 R HN 0.506 nan 8.270 nan 0.000 0.459 126 G N 1.469 110.273 108.800 0.006 0.000 2.175 126 G HA2 -0.267 3.693 3.960 0.001 0.000 0.244 126 G HA3 -0.267 3.693 3.960 0.001 0.000 0.244 126 G C 0.164 175.069 174.900 0.008 0.000 0.982 126 G CA -0.263 44.839 45.100 0.003 0.000 0.641 126 G HN 0.621 nan 8.290 nan 0.000 0.527 127 c N -0.009 118.600 118.600 0.015 0.000 2.362 127 c HA 0.737 5.307 4.570 0.001 0.000 0.363 127 c C 1.140 175.239 174.090 0.015 0.000 1.220 127 c CA -0.663 55.676 56.329 0.016 0.000 2.379 127 c CB 1.333 43.858 42.510 0.024 0.000 2.351 127 c HN 0.597 nan 8.230 nan 0.000 0.582 128 R N 1.435 121.943 120.500 0.012 0.000 2.891 128 R HA 0.547 4.887 4.340 0.001 0.000 0.248 128 R C -1.033 175.276 176.300 0.014 0.000 1.439 128 R CA 0.303 56.410 56.100 0.011 0.000 1.288 128 R CB -1.056 29.249 30.300 0.008 0.000 1.212 128 R HN 0.557 nan 8.270 nan 0.000 0.605 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.340 4.340 0.001 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.077 42.059 0.030 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502