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 1g7h_1_C 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 0.000 176.597 176.600 -0.005 0.000 0.988 1 K CA 0.000 56.251 56.287 -0.059 0.000 0.838 1 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 2 V N 5.050 124.956 119.914 -0.012 0.000 2.357 2 V HA 0.464 4.584 4.120 -0.001 0.000 0.284 2 V C -0.278 175.847 176.094 0.052 0.000 1.018 2 V CA -0.638 61.722 62.300 0.101 0.000 0.841 2 V CB 0.634 32.521 31.823 0.106 0.000 0.991 2 V HN 0.573 nan 8.190 nan 0.000 0.437 3 F N 2.381 122.339 119.950 0.013 0.000 2.382 3 F HA 0.615 5.141 4.527 -0.001 0.000 0.331 3 F C 1.261 176.938 175.800 -0.205 0.000 1.121 3 F CA 0.436 58.370 58.000 -0.111 0.000 1.183 3 F CB 1.057 39.937 39.000 -0.199 0.000 1.207 3 F HN 0.569 nan 8.300 nan 0.000 0.555 4 G N 1.545 110.366 108.800 0.034 0.000 2.448 4 G HA2 0.276 4.236 3.960 -0.001 0.000 0.285 4 G HA3 0.276 4.236 3.960 -0.001 0.000 0.285 4 G C 0.783 175.513 174.900 -0.283 0.000 1.176 4 G CA -0.702 44.361 45.100 -0.061 0.000 0.852 4 G HN 0.823 nan 8.290 nan 0.000 0.530 5 R N -0.131 120.176 120.500 -0.322 0.000 2.091 5 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 5 R C 1.867 178.061 176.300 -0.177 0.000 1.136 5 R CA 1.920 57.790 56.100 -0.384 0.000 0.959 5 R CB -1.060 29.301 30.300 0.100 0.000 0.856 5 R HN 0.415 nan 8.270 nan 0.000 0.437 6 c N 1.023 119.585 118.600 -0.063 0.000 2.457 6 c HA 0.012 4.581 4.570 -0.001 0.000 0.278 6 c C 2.604 176.664 174.090 -0.050 0.000 1.309 6 c CA 0.732 57.042 56.329 -0.031 0.000 1.735 6 c CB -0.666 41.844 42.510 0.000 0.000 1.992 6 c HN 0.653 nan 8.230 nan 0.000 0.493 7 E N 0.696 120.879 120.200 -0.029 0.000 2.051 7 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 7 E C 2.061 178.635 176.600 -0.043 0.000 0.991 7 E CA 1.069 57.497 56.400 0.047 0.000 0.799 7 E CB -0.192 29.612 29.700 0.173 0.000 0.748 7 E HN 0.471 nan 8.360 nan 0.000 0.449 8 L N 0.898 121.985 121.223 -0.226 0.000 2.042 8 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 8 L C 2.228 178.886 176.870 -0.354 0.000 1.076 8 L CA 2.228 56.711 54.840 -0.595 0.000 0.749 8 L CB -0.711 40.904 42.059 -0.739 0.000 0.893 8 L HN 0.181 nan 8.230 nan 0.000 0.432 9 A N -0.664 122.028 122.820 -0.213 0.000 1.902 9 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 9 A C 2.429 179.944 177.584 -0.116 0.000 1.181 9 A CA 1.710 53.677 52.037 -0.117 0.000 0.623 9 A CB -1.080 17.900 19.000 -0.034 0.000 0.818 9 A HN 0.566 nan 8.150 nan 0.000 0.443 10 A N -0.232 122.524 122.820 -0.108 0.000 1.929 10 A HA 0.248 4.568 4.320 -0.001 0.000 0.216 10 A C 2.482 179.965 177.584 -0.170 0.000 1.176 10 A CA 1.801 53.776 52.037 -0.103 0.000 0.628 10 A CB -0.940 18.021 19.000 -0.065 0.000 0.816 10 A HN 0.978 nan 8.150 nan 0.000 0.444 11 A N -0.131 122.571 122.820 -0.197 0.000 1.883 11 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 11 A C 2.257 179.595 177.584 -0.409 0.000 1.186 11 A CA 1.941 53.804 52.037 -0.291 0.000 0.624 11 A CB -0.600 18.266 19.000 -0.223 0.000 0.822 11 A HN 0.526 nan 8.150 nan 0.000 0.444 12 M N -0.978 118.448 119.600 -0.290 0.000 2.213 12 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 12 M C 2.237 178.387 176.300 -0.249 0.000 1.062 12 M CA 1.868 57.011 55.300 -0.262 0.000 1.105 12 M CB -0.277 32.183 32.600 -0.233 0.000 1.385 12 M HN 0.476 nan 8.290 nan 0.000 0.417 13 K N 0.588 120.868 120.400 -0.200 0.000 2.057 13 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 13 K C 2.063 178.556 176.600 -0.179 0.000 1.050 13 K CA 1.141 57.342 56.287 -0.144 0.000 0.935 13 K CB 0.068 32.513 32.500 -0.091 0.000 0.715 13 K HN 0.236 nan 8.250 nan 0.000 0.439 14 R N -0.312 120.025 120.500 -0.272 0.000 2.091 14 R HA -0.114 4.225 4.340 -0.001 0.000 0.238 14 R C 1.203 177.335 176.300 -0.280 0.000 1.136 14 R CA 1.159 57.075 56.100 -0.307 0.000 0.959 14 R CB -0.326 29.713 30.300 -0.436 0.000 0.856 14 R HN 0.349 nan 8.270 nan 0.000 0.437 15 H N -0.468 118.519 119.070 -0.139 0.000 2.645 15 H HA 0.155 4.711 4.556 -0.001 0.000 0.300 15 H C 1.011 176.207 175.328 -0.219 0.000 1.065 15 H CA 0.359 56.303 56.048 -0.173 0.000 1.173 15 H CB -0.190 29.450 29.762 -0.205 0.000 1.383 15 H HN 0.466 nan 8.280 nan 0.000 0.566 16 G N 0.924 109.662 108.800 -0.103 0.000 2.203 16 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.263 16 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.263 16 G C 1.074 175.856 174.900 -0.197 0.000 1.012 16 G CA 0.507 45.538 45.100 -0.114 0.000 0.749 16 G HN 0.512 nan 8.290 nan 0.000 0.512 17 L N -0.380 120.661 121.223 -0.304 0.000 2.509 17 L HA 0.160 4.499 4.340 -0.001 0.000 0.222 17 L C 1.237 178.001 176.870 -0.177 0.000 1.123 17 L CA 0.198 54.727 54.840 -0.519 0.000 0.856 17 L CB 0.094 41.571 42.059 -0.971 0.000 0.985 17 L HN 0.209 nan 8.230 nan 0.000 0.456 18 D N 1.058 121.439 120.400 -0.032 0.000 2.342 18 D HA -0.030 4.609 4.640 -0.001 0.000 0.260 18 D C 0.591 176.992 176.300 0.170 0.000 1.278 18 D CA 0.407 54.469 54.000 0.104 0.000 0.910 18 D CB 0.095 40.929 40.800 0.057 0.000 1.079 18 D HN 0.054 nan 8.370 nan 0.000 0.496 19 N N 2.861 121.725 118.700 0.273 0.000 2.882 19 N HA -0.276 4.463 4.740 -0.001 0.000 0.249 19 N C -1.263 174.393 175.510 0.244 0.000 1.079 19 N CA 0.216 53.405 53.050 0.232 0.000 0.800 19 N CB -2.022 36.545 38.487 0.132 0.000 1.124 19 N HN 0.440 nan 8.380 nan 0.000 0.557 20 Y N 2.287 122.727 120.300 0.233 0.000 2.537 20 Y HA 0.304 4.853 4.550 -0.001 0.000 0.339 20 Y C 0.895 176.996 175.900 0.336 0.000 1.066 20 Y CA 0.115 58.330 58.100 0.191 0.000 1.357 20 Y CB 0.336 38.827 38.460 0.052 0.000 1.175 20 Y HN 0.173 nan 8.280 nan 0.000 0.525 21 R N 4.022 124.258 120.500 -0.440 0.000 3.651 21 R HA -0.196 4.144 4.340 -0.001 0.000 0.292 21 R C 1.020 177.252 176.300 -0.113 0.000 1.161 21 R CA 0.927 56.844 56.100 -0.304 0.000 0.787 21 R CB -2.267 27.875 30.300 -0.264 0.000 1.249 21 R HN 1.471 nan 8.270 nan 0.000 0.476 22 G N -1.386 107.385 108.800 -0.047 0.000 2.162 22 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.260 22 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.260 22 G C -0.143 174.714 174.900 -0.073 0.000 0.976 22 G CA 0.614 45.670 45.100 -0.074 0.000 0.655 22 G HN 0.402 nan 8.290 nan 0.000 0.533 23 Y N 2.211 122.585 120.300 0.124 0.000 2.350 23 Y HA 0.487 5.037 4.550 -0.001 0.000 0.340 23 Y C 1.322 177.372 175.900 0.251 0.000 1.006 23 Y CA -0.128 58.055 58.100 0.137 0.000 1.166 23 Y CB 1.153 39.651 38.460 0.064 0.000 1.168 23 Y HN 0.379 nan 8.280 nan 0.000 0.502 24 S N 3.098 118.988 115.700 0.316 0.000 2.568 24 S HA -0.021 4.449 4.470 -0.001 0.000 0.282 24 S C 1.157 175.972 174.600 0.359 0.000 1.338 24 S CA -0.801 57.564 58.200 0.274 0.000 1.045 24 S CB 0.778 64.093 63.200 0.192 0.000 0.873 24 S HN 0.790 nan 8.310 nan 0.000 0.516 25 L N 3.437 124.862 121.223 0.335 0.000 2.089 25 L HA 0.019 4.358 4.340 -0.001 0.000 0.213 25 L C 2.337 179.404 176.870 0.329 0.000 1.079 25 L CA 2.485 57.546 54.840 0.368 0.000 0.758 25 L CB -1.454 40.722 42.059 0.195 0.000 0.891 25 L HN 0.999 nan 8.230 nan 0.000 0.433 26 G N -0.945 108.009 108.800 0.258 0.000 2.432 26 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.219 26 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.219 26 G C 1.475 176.502 174.900 0.212 0.000 1.135 26 G CA 0.750 46.008 45.100 0.263 0.000 0.767 26 G HN 0.496 nan 8.290 nan 0.000 0.550 27 N N 0.443 119.237 118.700 0.157 0.000 2.104 27 N HA -0.144 4.595 4.740 -0.001 0.000 0.190 27 N C 1.979 177.383 175.510 -0.177 0.000 1.024 27 N CA 1.410 54.496 53.050 0.060 0.000 0.853 27 N CB -0.328 38.084 38.487 -0.126 0.000 1.008 27 N HN 0.619 nan 8.380 nan 0.000 0.424 28 W N 1.183 122.439 121.300 -0.073 0.000 2.355 28 W HA -0.069 4.591 4.660 -0.001 0.000 0.309 28 W C 2.401 178.795 176.519 -0.208 0.000 1.206 28 W CA 0.142 57.348 57.345 -0.231 0.000 1.284 28 W CB -0.830 28.504 29.460 -0.210 0.000 1.145 28 W HN -0.187 nan 8.180 nan 0.000 0.502 29 V N -0.309 119.645 119.914 0.067 0.000 2.427 29 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 29 V C 2.178 178.094 176.094 -0.295 0.000 1.051 29 V CA 1.674 63.948 62.300 -0.043 0.000 1.048 29 V CB -1.285 30.545 31.823 0.012 0.000 0.666 29 V HN 0.460 nan 8.190 nan 0.000 0.456 30 c N 0.593 118.935 118.600 -0.430 0.000 2.429 30 c HA -0.095 4.474 4.570 -0.001 0.000 0.277 30 c C 3.113 177.067 174.090 -0.226 0.000 1.262 30 c CA 0.897 56.841 56.329 -0.641 0.000 1.733 30 c CB -1.196 41.231 42.510 -0.138 0.000 2.010 30 c HN 0.576 nan 8.230 nan 0.000 0.483 31 A N 0.535 123.301 122.820 -0.090 0.000 1.883 31 A HA 0.058 4.377 4.320 -0.001 0.000 0.217 31 A C 2.511 179.997 177.584 -0.163 0.000 1.186 31 A CA 2.446 54.429 52.037 -0.090 0.000 0.624 31 A CB -1.274 17.515 19.000 -0.352 0.000 0.822 31 A HN 0.886 nan 8.150 nan 0.000 0.444 32 A N 0.020 122.730 122.820 -0.183 0.000 1.883 32 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 32 A C 2.074 179.497 177.584 -0.269 0.000 1.186 32 A CA 2.582 54.556 52.037 -0.104 0.000 0.624 32 A CB -0.507 18.539 19.000 0.076 0.000 0.822 32 A HN 0.511 nan 8.150 nan 0.000 0.444 33 K N -0.427 119.607 120.400 -0.610 0.000 2.001 33 K HA -0.139 4.181 4.320 -0.001 0.000 0.214 33 K C 1.465 177.604 176.600 -0.769 0.000 1.050 33 K CA 2.202 57.742 56.287 -1.246 0.000 0.934 33 K CB -0.812 30.703 32.500 -1.641 0.000 0.718 33 K HN 0.408 nan 8.250 nan 0.000 0.443 34 F N 0.860 120.598 119.950 -0.354 0.000 2.407 34 F HA -0.022 4.504 4.527 -0.001 0.000 0.299 34 F C 2.214 177.950 175.800 -0.107 0.000 1.097 34 F CA 0.683 58.573 58.000 -0.183 0.000 1.422 34 F CB 0.105 39.037 39.000 -0.115 0.000 1.067 34 F HN 0.125 nan 8.300 nan 0.000 0.539 35 E N -0.376 119.852 120.200 0.046 0.000 2.060 35 E HA -0.061 4.288 4.350 -0.001 0.000 0.189 35 E C 2.028 178.646 176.600 0.031 0.000 0.974 35 E CA 1.568 58.013 56.400 0.075 0.000 0.808 35 E CB -0.330 29.428 29.700 0.097 0.000 0.768 35 E HN 0.357 nan 8.360 nan 0.000 0.453 36 S N -0.801 114.884 115.700 -0.025 0.000 2.733 36 S HA 0.095 4.564 4.470 -0.001 0.000 0.247 36 S C 0.509 175.075 174.600 -0.057 0.000 1.043 36 S CA 0.109 58.304 58.200 -0.007 0.000 1.066 36 S CB -0.133 63.094 63.200 0.046 0.000 1.045 36 S HN 0.291 nan 8.310 nan 0.000 0.586 37 N N 1.169 119.745 118.700 -0.207 0.000 2.735 37 N HA -0.234 4.506 4.740 -0.001 0.000 0.248 37 N C -0.376 175.029 175.510 -0.176 0.000 1.083 37 N CA 0.747 53.595 53.050 -0.337 0.000 0.703 37 N CB -1.565 36.815 38.487 -0.178 0.000 1.005 37 N HN 0.685 nan 8.380 nan 0.000 0.550 38 F N -3.893 116.029 119.950 -0.046 0.000 2.914 38 F HA -0.303 4.224 4.527 -0.001 0.000 0.304 38 F C 0.669 176.530 175.800 0.103 0.000 0.712 38 F CA 0.409 58.419 58.000 0.017 0.000 1.211 38 F CB -1.625 37.400 39.000 0.042 0.000 1.515 38 F HN 0.299 nan 8.300 nan 0.000 0.350 39 N N 1.485 120.315 118.700 0.216 0.000 2.420 39 N HA 0.180 4.920 4.740 -0.001 0.000 0.249 39 N C 1.035 176.646 175.510 0.168 0.000 1.033 39 N CA 0.626 53.779 53.050 0.171 0.000 0.944 39 N CB 1.254 39.801 38.487 0.100 0.000 1.113 39 N HN 0.192 nan 8.380 nan 0.000 0.502 40 T N 0.881 115.554 114.554 0.198 0.000 2.929 40 T HA -0.163 4.186 4.350 -0.001 0.000 0.271 40 T C 0.849 175.633 174.700 0.139 0.000 1.085 40 T CA 1.285 63.497 62.100 0.186 0.000 1.125 40 T CB -0.114 68.876 68.868 0.202 0.000 0.874 40 T HN 0.612 nan 8.240 nan 0.000 0.494 41 Q N 0.773 120.640 119.800 0.111 0.000 2.204 41 Q HA 0.556 4.895 4.340 -0.001 0.000 0.209 41 Q C 0.635 176.685 176.000 0.082 0.000 0.861 41 Q CA -0.410 55.452 55.803 0.098 0.000 0.971 41 Q CB 0.413 29.196 28.738 0.075 0.000 1.095 41 Q HN 0.669 nan 8.270 nan 0.000 0.486 42 A N 0.922 123.790 122.820 0.079 0.000 2.483 42 A HA 0.341 4.661 4.320 -0.001 0.000 0.238 42 A C 0.116 177.706 177.584 0.010 0.000 1.070 42 A CA 0.558 52.622 52.037 0.045 0.000 0.770 42 A CB 0.545 19.576 19.000 0.051 0.000 1.008 42 A HN 0.108 nan 8.150 nan 0.000 0.497 43 T N 1.295 115.821 114.554 -0.048 0.000 2.923 43 T HA 0.547 4.896 4.350 -0.001 0.000 0.311 43 T C -1.121 173.496 174.700 -0.139 0.000 1.183 43 T CA -0.545 61.450 62.100 -0.174 0.000 1.020 43 T CB 1.289 70.050 68.868 -0.178 0.000 1.165 43 T HN 0.792 nan 8.240 nan 0.000 0.482 44 N N 1.543 120.132 118.700 -0.185 0.000 2.572 44 N HA 0.236 4.976 4.740 -0.001 0.000 0.287 44 N C -1.031 174.426 175.510 -0.087 0.000 1.136 44 N CA -0.615 52.380 53.050 -0.092 0.000 0.900 44 N CB 0.985 39.452 38.487 -0.033 0.000 1.484 44 N HN 0.264 nan 8.380 nan 0.000 0.526 45 R N 2.577 123.041 120.500 -0.061 0.000 2.404 45 R HA 0.212 4.551 4.340 -0.001 0.000 0.315 45 R C -0.352 175.945 176.300 -0.004 0.000 1.032 45 R CA -0.002 56.078 56.100 -0.032 0.000 0.992 45 R CB -0.268 30.020 30.300 -0.019 0.000 0.959 45 R HN 0.620 nan 8.270 nan 0.000 0.428 46 N N 0.807 119.515 118.700 0.012 0.000 2.477 46 N HA 0.165 4.905 4.740 -0.001 0.000 0.284 46 N C -0.322 175.205 175.510 0.029 0.000 1.182 46 N CA -0.361 52.706 53.050 0.028 0.000 0.949 46 N CB 1.039 39.554 38.487 0.046 0.000 1.204 46 N HN 0.213 nan 8.380 nan 0.000 0.526 47 T N 2.186 116.758 114.554 0.030 0.000 3.455 47 T HA 0.192 4.541 4.350 -0.001 0.000 0.286 47 T C -0.597 174.124 174.700 0.034 0.000 1.157 47 T CA -0.017 62.100 62.100 0.028 0.000 1.090 47 T CB -1.036 67.846 68.868 0.024 0.000 1.112 47 T HN 0.630 nan 8.240 nan 0.000 0.779 48 D N 0.309 120.729 120.400 0.034 0.000 3.206 48 D HA -0.024 4.615 4.640 -0.001 0.000 0.290 48 D C 0.895 177.217 176.300 0.036 0.000 1.030 48 D CA -0.492 53.529 54.000 0.036 0.000 0.721 48 D CB -0.119 40.711 40.800 0.049 0.000 1.695 48 D HN 0.249 nan 8.370 nan 0.000 0.483 49 G N 0.183 109.001 108.800 0.030 0.000 2.568 49 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.220 49 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.220 49 G C 0.746 175.677 174.900 0.051 0.000 1.104 49 G CA 1.130 46.249 45.100 0.032 0.000 0.738 49 G HN 0.525 nan 8.290 nan 0.000 0.574 50 S N -0.500 115.238 115.700 0.063 0.000 2.573 50 S HA 0.435 4.905 4.470 -0.001 0.000 0.277 50 S C 0.161 174.808 174.600 0.078 0.000 1.346 50 S CA 0.275 58.531 58.200 0.093 0.000 1.034 50 S CB 0.712 63.980 63.200 0.113 0.000 0.879 50 S HN 0.241 nan 8.310 nan 0.000 0.528 51 T N 3.223 117.842 114.554 0.108 0.000 3.032 51 T HA 0.276 4.625 4.350 -0.001 0.000 0.312 51 T C -1.647 173.033 174.700 -0.034 0.000 1.078 51 T CA -0.851 61.232 62.100 -0.029 0.000 1.028 51 T CB 1.178 69.986 68.868 -0.099 0.000 1.091 51 T HN 0.463 nan 8.240 nan 0.000 0.457 52 D N 1.926 122.246 120.400 -0.133 0.000 2.177 52 D HA 0.400 5.039 4.640 -0.001 0.000 0.247 52 D C -0.789 175.401 176.300 -0.183 0.000 1.063 52 D CA -0.005 53.997 54.000 0.003 0.000 0.867 52 D CB 1.229 42.062 40.800 0.053 0.000 1.168 52 D HN 0.430 nan 8.370 nan 0.000 0.445 53 Y N 0.135 120.508 120.300 0.122 0.000 2.409 53 Y HA 0.467 5.017 4.550 -0.001 0.000 0.343 53 Y C 1.229 177.196 175.900 0.112 0.000 0.973 53 Y CA -0.302 57.863 58.100 0.108 0.000 1.064 53 Y CB 2.085 40.605 38.460 0.101 0.000 1.207 53 Y HN 0.659 nan 8.280 nan 0.000 0.452 54 G N 2.211 111.158 108.800 0.245 0.000 2.601 54 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.252 54 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.252 54 G C 0.823 175.814 174.900 0.152 0.000 1.294 54 G CA 0.282 45.495 45.100 0.188 0.000 0.912 54 G HN 0.838 nan 8.290 nan 0.000 0.574 55 I N -0.165 120.490 120.570 0.142 0.000 2.335 55 I HA -0.009 4.160 4.170 -0.001 0.000 0.251 55 I C 1.982 178.150 176.117 0.084 0.000 1.129 55 I CA 1.620 62.989 61.300 0.115 0.000 1.402 55 I CB -0.109 37.953 38.000 0.102 0.000 1.069 55 I HN 0.348 nan 8.210 nan 0.000 0.424 56 L N 0.445 121.742 121.223 0.123 0.000 2.910 56 L HA 0.193 4.532 4.340 -0.001 0.000 0.252 56 L C 0.045 177.131 176.870 0.360 0.000 1.195 56 L CA -0.174 54.764 54.840 0.164 0.000 1.003 56 L CB 0.238 42.393 42.059 0.159 0.000 1.328 56 L HN 0.161 nan 8.230 nan 0.000 0.540 57 Q N 0.942 120.894 119.800 0.253 0.000 2.431 57 Q HA -0.194 4.146 4.340 -0.001 0.000 0.344 57 Q C -0.137 176.028 176.000 0.275 0.000 1.384 57 Q CA 0.932 56.880 55.803 0.242 0.000 0.984 57 Q CB -1.634 27.232 28.738 0.214 0.000 1.204 57 Q HN 0.489 nan 8.270 nan 0.000 0.392 58 I N 1.094 121.842 120.570 0.297 0.000 2.556 58 I HA -0.014 4.156 4.170 -0.001 0.000 0.284 58 I C 1.127 177.463 176.117 0.364 0.000 1.114 58 I CA -0.122 61.342 61.300 0.274 0.000 1.418 58 I CB 0.414 38.560 38.000 0.244 0.000 1.394 58 I HN 0.120 nan 8.210 nan 0.000 0.552 59 N N 3.327 122.262 118.700 0.393 0.000 2.513 59 N HA -0.005 4.735 4.740 -0.001 0.000 0.268 59 N C 1.043 176.794 175.510 0.400 0.000 1.180 59 N CA 0.218 53.513 53.050 0.409 0.000 0.948 59 N CB 0.923 39.655 38.487 0.408 0.000 1.083 59 N HN 0.607 nan 8.380 nan 0.000 0.455 60 S N 2.930 118.842 115.700 0.354 0.000 2.489 60 S HA -0.076 4.394 4.470 -0.001 0.000 0.228 60 S C 1.672 176.336 174.600 0.106 0.000 0.995 60 S CA 0.452 58.797 58.200 0.242 0.000 0.934 60 S CB -0.053 63.350 63.200 0.339 0.000 0.771 60 S HN 0.704 nan 8.310 nan 0.000 0.522 61 R N -0.926 119.644 120.500 0.116 0.000 2.210 61 R HA 0.182 4.522 4.340 -0.001 0.000 0.203 61 R C 0.894 177.014 176.300 -0.300 0.000 1.010 61 R CA 0.810 56.877 56.100 -0.054 0.000 1.008 61 R CB -0.005 30.315 30.300 0.033 0.000 0.923 61 R HN 0.554 nan 8.270 nan 0.000 0.469 62 W N -2.696 118.460 121.300 -0.240 0.000 2.701 62 W HA 0.282 4.942 4.660 -0.001 0.000 0.254 62 W C 0.532 176.493 176.519 -0.930 0.000 1.017 62 W CA -0.672 56.289 57.345 -0.640 0.000 1.326 62 W CB 0.277 29.191 29.460 -0.909 0.000 0.881 62 W HN 0.010 nan 8.180 nan 0.000 0.647 63 W N -0.749 120.667 121.300 0.195 0.000 3.063 63 W HA 0.264 4.923 4.660 -0.000 0.000 0.246 63 W C 0.676 177.227 176.519 0.054 0.000 1.145 63 W CA 0.159 57.574 57.345 0.116 0.000 1.510 63 W CB -0.300 29.219 29.460 0.097 0.000 0.904 63 W HN -0.339 nan 8.180 nan 0.000 0.679 64 c N 0.122 118.837 118.600 0.191 0.000 2.779 64 c HA 0.731 5.301 4.570 -0.001 0.000 0.314 64 c C -0.380 173.702 174.090 -0.014 0.000 1.231 64 c CA -1.232 55.137 56.329 0.067 0.000 1.652 64 c CB 0.872 43.394 42.510 0.021 0.000 2.198 64 c HN 0.226 nan 8.230 nan 0.000 0.483 65 N N 0.976 119.642 118.700 -0.056 0.000 2.425 65 N HA 0.391 5.130 4.740 -0.001 0.000 0.268 65 N C 0.476 175.923 175.510 -0.105 0.000 0.991 65 N CA -0.094 52.912 53.050 -0.072 0.000 0.931 65 N CB 1.001 39.450 38.487 -0.064 0.000 1.130 65 N HN 0.845 nan 8.380 nan 0.000 0.493 66 D N 2.461 122.809 120.400 -0.088 0.000 2.417 66 D HA 0.134 4.773 4.640 -0.001 0.000 0.207 66 D C 0.996 177.276 176.300 -0.034 0.000 1.075 66 D CA 0.448 54.393 54.000 -0.092 0.000 0.851 66 D CB -0.463 40.309 40.800 -0.046 0.000 0.976 66 D HN 0.717 nan 8.370 nan 0.000 0.505 67 G N 1.612 110.394 108.800 -0.031 0.000 2.203 67 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.263 67 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.263 67 G C 0.867 175.763 174.900 -0.006 0.000 1.012 67 G CA 0.565 45.650 45.100 -0.024 0.000 0.749 67 G HN 0.528 nan 8.290 nan 0.000 0.512 68 R N -0.399 120.108 120.500 0.012 0.000 2.539 68 R HA 0.154 4.493 4.340 -0.001 0.000 0.342 68 R C -0.453 175.865 176.300 0.029 0.000 0.941 68 R CA 0.741 56.857 56.100 0.026 0.000 1.146 68 R CB 0.529 30.860 30.300 0.052 0.000 1.541 68 R HN 0.259 nan 8.270 nan 0.000 0.525 69 T N 3.272 117.837 114.554 0.019 0.000 2.772 69 T HA 0.367 4.716 4.350 -0.001 0.000 0.288 69 T C -2.730 171.955 174.700 -0.025 0.000 0.994 69 T CA -1.334 60.774 62.100 0.014 0.000 0.951 69 T CB 1.997 70.887 68.868 0.036 0.000 0.933 69 T HN -0.030 nan 8.240 nan 0.000 0.447 70 P HA 0.207 nan 4.420 nan 0.000 0.243 70 P C 0.820 178.071 177.300 -0.083 0.000 1.134 70 P CA 1.014 64.088 63.100 -0.043 0.000 1.109 70 P CB -0.365 31.319 31.700 -0.026 0.000 1.140 71 G N 1.597 110.330 108.800 -0.112 0.000 2.173 71 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.174 71 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.174 71 G C 0.388 175.125 174.900 -0.272 0.000 1.025 71 G CA -0.500 44.491 45.100 -0.181 0.000 0.706 71 G HN 0.440 nan 8.290 nan 0.000 0.499 72 S N -0.506 115.066 115.700 -0.214 0.000 2.549 72 S HA 0.305 4.774 4.470 -0.001 0.000 0.278 72 S C 1.418 175.817 174.600 -0.335 0.000 1.344 72 S CA 0.324 58.375 58.200 -0.248 0.000 1.025 72 S CB 0.782 63.890 63.200 -0.152 0.000 0.851 72 S HN 0.499 nan 8.310 nan 0.000 0.530 73 R N 0.871 121.142 120.500 -0.381 0.000 2.568 73 R HA 0.204 4.543 4.340 -0.001 0.000 0.254 73 R C 0.118 176.273 176.300 -0.242 0.000 0.925 73 R CA -0.184 55.684 56.100 -0.386 0.000 1.025 73 R CB -1.000 28.945 30.300 -0.591 0.000 1.428 73 R HN 0.721 nan 8.270 nan 0.000 0.573 74 N N 2.059 120.641 118.700 -0.196 0.000 2.702 74 N HA -0.180 4.559 4.740 -0.001 0.000 0.255 74 N C 0.577 176.051 175.510 -0.060 0.000 0.983 74 N CA 0.135 53.128 53.050 -0.095 0.000 0.768 74 N CB -0.474 37.972 38.487 -0.068 0.000 0.918 74 N HN 0.054 nan 8.380 nan 0.000 0.540 75 L N -0.921 120.230 121.223 -0.121 0.000 2.263 75 L HA -0.146 4.194 4.340 -0.001 0.000 0.216 75 L C 2.258 179.222 176.870 0.157 0.000 1.111 75 L CA 1.112 55.927 54.840 -0.041 0.000 0.773 75 L CB -1.005 40.900 42.059 -0.257 0.000 0.906 75 L HN 0.571 nan 8.230 nan 0.000 0.439 76 c N -1.138 117.598 118.600 0.227 0.000 2.594 76 c HA 0.189 4.758 4.570 -0.001 0.000 0.265 76 c C 1.244 175.399 174.090 0.107 0.000 1.351 76 c CA -0.555 55.908 56.329 0.223 0.000 1.744 76 c CB -1.230 41.442 42.510 0.271 0.000 1.890 76 c HN 0.721 nan 8.230 nan 0.000 0.551 77 N N 0.574 119.312 118.700 0.064 0.000 2.681 77 N HA -0.203 4.536 4.740 -0.001 0.000 0.259 77 N C -1.031 174.491 175.510 0.020 0.000 1.066 77 N CA 0.665 53.730 53.050 0.025 0.000 0.717 77 N CB -1.134 37.367 38.487 0.023 0.000 0.885 77 N HN 0.585 nan 8.380 nan 0.000 0.547 78 I N 0.541 121.121 120.570 0.016 0.000 2.842 78 I HA 0.514 4.684 4.170 -0.001 0.000 0.297 78 I C -2.508 173.595 176.117 -0.023 0.000 1.380 78 I CA -1.606 59.696 61.300 0.002 0.000 1.018 78 I CB 2.420 40.432 38.000 0.021 0.000 1.311 78 I HN -0.069 nan 8.210 nan 0.000 0.439 79 P HA 0.187 nan 4.420 nan 0.000 0.286 79 P C 0.544 177.764 177.300 -0.133 0.000 1.269 79 P CA -0.108 62.944 63.100 -0.080 0.000 0.787 79 P CB 1.214 32.875 31.700 -0.065 0.000 0.920 80 c N 2.049 120.499 118.600 -0.250 0.000 2.398 80 c HA -0.118 4.452 4.570 -0.001 0.000 0.279 80 c C 2.685 176.525 174.090 -0.416 0.000 1.250 80 c CA 1.600 57.629 56.329 -0.500 0.000 1.786 80 c CB -1.861 39.944 42.510 -1.175 0.000 2.018 80 c HN 0.595 nan 8.230 nan 0.000 0.494 81 S N 0.505 116.050 115.700 -0.259 0.000 2.603 81 S HA 0.080 4.549 4.470 -0.001 0.000 0.229 81 S C 1.901 176.479 174.600 -0.038 0.000 0.972 81 S CA 0.757 58.897 58.200 -0.100 0.000 0.935 81 S CB -0.177 62.993 63.200 -0.050 0.000 0.769 81 S HN 0.747 nan 8.310 nan 0.000 0.536 82 A N 1.421 124.210 122.820 -0.051 0.000 1.970 82 A HA 0.160 4.480 4.320 -0.001 0.000 0.216 82 A C 1.910 179.499 177.584 0.008 0.000 1.170 82 A CA 0.658 52.685 52.037 -0.017 0.000 0.645 82 A CB -0.410 18.576 19.000 -0.023 0.000 0.816 82 A HN 0.476 nan 8.150 nan 0.000 0.447 83 L N -0.502 120.729 121.223 0.014 0.000 2.156 83 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 83 L C 1.124 178.058 176.870 0.107 0.000 1.095 83 L CA 0.466 55.347 54.840 0.068 0.000 0.770 83 L CB -0.502 41.619 42.059 0.104 0.000 0.914 83 L HN 0.285 nan 8.230 nan 0.000 0.439 84 L N 0.195 121.485 121.223 0.112 0.000 2.933 84 L HA 0.041 4.380 4.340 -0.001 0.000 0.258 84 L C 0.748 177.675 176.870 0.095 0.000 1.253 84 L CA -0.114 54.806 54.840 0.133 0.000 1.096 84 L CB -0.603 41.552 42.059 0.159 0.000 1.432 84 L HN 0.107 nan 8.230 nan 0.000 0.418 85 S N -1.817 113.935 115.700 0.087 0.000 2.578 85 S HA 0.296 4.765 4.470 -0.001 0.000 0.301 85 S C 1.216 175.876 174.600 0.100 0.000 1.091 85 S CA -0.557 57.687 58.200 0.073 0.000 1.032 85 S CB 2.028 65.258 63.200 0.051 0.000 1.064 85 S HN 0.184 nan 8.310 nan 0.000 0.508 86 S N 1.906 117.649 115.700 0.072 0.000 2.370 86 S HA -0.120 4.349 4.470 -0.001 0.000 0.226 86 S C 0.475 175.168 174.600 0.154 0.000 1.033 86 S CA 1.643 59.883 58.200 0.067 0.000 1.011 86 S CB -0.486 62.708 63.200 -0.011 0.000 0.852 86 S HN 0.886 nan 8.310 nan 0.000 0.457 87 D N 0.452 120.920 120.400 0.115 0.000 2.308 87 D HA 0.179 4.819 4.640 -0.001 0.000 0.251 87 D C 0.979 177.346 176.300 0.112 0.000 1.127 87 D CA -0.263 53.815 54.000 0.130 0.000 0.876 87 D CB 0.529 41.369 40.800 0.067 0.000 1.176 87 D HN 0.320 nan 8.370 nan 0.000 0.446 88 I N 0.477 121.122 120.570 0.125 0.000 3.812 88 I HA 0.091 4.260 4.170 -0.001 0.000 0.320 88 I C 1.084 177.134 176.117 -0.112 0.000 1.276 88 I CA -0.347 60.974 61.300 0.035 0.000 1.164 88 I CB -0.096 37.910 38.000 0.011 0.000 1.009 88 I HN 0.242 nan 8.210 nan 0.000 0.431 89 T N 1.656 116.071 114.554 -0.231 0.000 2.699 89 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 89 T C 2.131 176.690 174.700 -0.236 0.000 1.036 89 T CA 1.930 63.777 62.100 -0.422 0.000 1.147 89 T CB -0.236 68.415 68.868 -0.360 0.000 0.862 89 T HN 0.635 nan 8.240 nan 0.000 0.446 90 A N 1.120 123.865 122.820 -0.124 0.000 1.873 90 A HA -0.034 4.286 4.320 -0.001 0.000 0.215 90 A C 2.653 180.207 177.584 -0.049 0.000 1.186 90 A CA 1.745 53.739 52.037 -0.071 0.000 0.616 90 A CB -0.890 18.092 19.000 -0.029 0.000 0.823 90 A HN 0.414 nan 8.150 nan 0.000 0.442 91 S N -0.498 115.183 115.700 -0.032 0.000 2.368 91 S HA -0.127 4.342 4.470 -0.001 0.000 0.225 91 S C 1.913 176.488 174.600 -0.041 0.000 1.030 91 S CA 1.490 59.692 58.200 0.004 0.000 0.999 91 S CB -0.370 62.846 63.200 0.026 0.000 0.844 91 S HN 0.337 nan 8.310 nan 0.000 0.459 92 V N 2.144 121.986 119.914 -0.121 0.000 2.358 92 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 92 V C 1.843 177.808 176.094 -0.214 0.000 1.047 92 V CA 1.738 63.916 62.300 -0.205 0.000 1.035 92 V CB -0.917 30.762 31.823 -0.239 0.000 0.658 92 V HN 0.466 nan 8.190 nan 0.000 0.452 93 N N -0.904 117.689 118.700 -0.179 0.000 2.166 93 N HA -0.208 4.532 4.740 -0.001 0.000 0.186 93 N C 1.890 177.352 175.510 -0.080 0.000 1.019 93 N CA 1.587 54.551 53.050 -0.144 0.000 0.856 93 N CB -0.306 38.111 38.487 -0.117 0.000 0.993 93 N HN 0.536 nan 8.380 nan 0.000 0.426 94 c N 0.518 119.097 118.600 -0.035 0.000 2.466 94 c HA 0.147 4.716 4.570 -0.001 0.000 0.278 94 c C 2.812 176.887 174.090 -0.026 0.000 1.288 94 c CA 0.869 57.208 56.329 0.018 0.000 1.722 94 c CB -1.199 41.353 42.510 0.070 0.000 2.017 94 c HN 0.482 nan 8.230 nan 0.000 0.488 95 A N 0.553 123.378 122.820 0.007 0.000 1.917 95 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 95 A C 2.159 179.777 177.584 0.056 0.000 1.182 95 A CA 2.116 54.236 52.037 0.138 0.000 0.633 95 A CB -0.650 18.458 19.000 0.180 0.000 0.819 95 A HN 0.765 nan 8.150 nan 0.000 0.448 96 K N -0.603 119.716 120.400 -0.135 0.000 2.209 96 K HA -0.130 4.190 4.320 -0.001 0.000 0.204 96 K C 2.118 178.756 176.600 0.064 0.000 1.048 96 K CA 1.551 57.727 56.287 -0.185 0.000 0.940 96 K CB -0.090 32.126 32.500 -0.473 0.000 0.729 96 K HN 0.503 nan 8.250 nan 0.000 0.451 97 K N 1.019 121.430 120.400 0.019 0.000 2.062 97 K HA -0.029 4.291 4.320 -0.001 0.000 0.205 97 K C 1.877 178.488 176.600 0.019 0.000 1.051 97 K CA 0.977 57.306 56.287 0.071 0.000 0.941 97 K CB 0.088 32.654 32.500 0.111 0.000 0.719 97 K HN 0.041 nan 8.250 nan 0.000 0.440 98 I N 0.836 121.288 120.570 -0.197 0.000 2.315 98 I HA -0.146 4.024 4.170 -0.001 0.000 0.248 98 I C 0.445 176.443 176.117 -0.198 0.000 1.117 98 I CA 0.618 61.602 61.300 -0.527 0.000 1.404 98 I CB 0.084 37.508 38.000 -0.960 0.000 1.071 98 I HN -0.132 nan 8.210 nan 0.000 0.419 99 V N 2.378 122.325 119.914 0.055 0.000 2.267 99 V HA 0.060 4.179 4.120 -0.001 0.000 0.254 99 V C 1.323 177.539 176.094 0.204 0.000 1.144 99 V CA 0.230 62.642 62.300 0.187 0.000 0.992 99 V CB 0.424 32.520 31.823 0.454 0.000 1.199 99 V HN 0.366 nan 8.190 nan 0.000 0.493 100 S N 1.783 117.546 115.700 0.105 0.000 2.478 100 S HA 0.039 4.509 4.470 -0.001 0.000 0.222 100 S C 0.523 175.149 174.600 0.043 0.000 1.008 100 S CA 0.433 58.686 58.200 0.089 0.000 0.928 100 S CB 0.052 63.299 63.200 0.078 0.000 0.781 100 S HN 0.807 nan 8.310 nan 0.000 0.518 101 D N -0.859 119.567 120.400 0.042 0.000 2.798 101 D HA 0.479 5.119 4.640 -0.001 0.000 0.308 101 D C 0.989 177.323 176.300 0.056 0.000 1.187 101 D CA -0.273 53.737 54.000 0.018 0.000 1.033 101 D CB 0.250 41.059 40.800 0.015 0.000 1.445 101 D HN -0.012 nan 8.370 nan 0.000 0.550 102 G N -1.402 107.399 108.800 0.002 0.000 2.776 102 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.209 102 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.209 102 G C 0.293 175.202 174.900 0.015 0.000 1.145 102 G CA 0.137 45.196 45.100 -0.068 0.000 0.791 102 G HN 0.533 nan 8.290 nan 0.000 0.530 103 N N -0.820 117.947 118.700 0.112 0.000 2.170 103 N HA 0.156 4.895 4.740 -0.001 0.000 0.222 103 N C 1.984 177.552 175.510 0.097 0.000 1.218 103 N CA 0.268 53.400 53.050 0.136 0.000 0.889 103 N CB 0.812 39.343 38.487 0.075 0.000 1.083 103 N HN 0.128 nan 8.380 nan 0.000 0.520 104 G N 0.809 109.670 108.800 0.101 0.000 2.470 104 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.220 104 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.220 104 G C 1.354 176.140 174.900 -0.189 0.000 1.121 104 G CA 0.459 45.541 45.100 -0.030 0.000 0.766 104 G HN 0.230 nan 8.290 nan 0.000 0.553 105 M N 0.843 120.157 119.600 -0.477 0.000 2.446 105 M HA -0.024 4.456 4.480 -0.001 0.000 0.263 105 M C 1.712 177.787 176.300 -0.374 0.000 1.066 105 M CA 0.492 55.304 55.300 -0.813 0.000 1.087 105 M CB -0.337 30.875 32.600 -2.312 0.000 1.406 105 M HN 0.143 nan 8.290 nan 0.000 0.459 106 N N 1.068 119.678 118.700 -0.150 0.000 2.513 106 N HA -0.094 4.645 4.740 -0.001 0.000 0.187 106 N C 1.562 177.056 175.510 -0.026 0.000 1.056 106 N CA 1.065 54.168 53.050 0.089 0.000 0.907 106 N CB -0.144 38.394 38.487 0.084 0.000 0.954 106 N HN 0.358 nan 8.380 nan 0.000 0.445 107 A N 0.208 122.885 122.820 -0.238 0.000 2.024 107 A HA -0.119 4.201 4.320 -0.001 0.000 0.220 107 A C 0.674 177.931 177.584 -0.545 0.000 1.164 107 A CA 0.672 52.366 52.037 -0.572 0.000 0.643 107 A CB -0.206 18.079 19.000 -1.191 0.000 0.806 107 A HN 0.299 nan 8.150 nan 0.000 0.451 108 W N -0.089 121.161 121.300 -0.084 0.000 2.283 108 W HA 0.403 5.063 4.660 -0.000 0.000 0.317 108 W C 0.654 177.219 176.519 0.077 0.000 1.042 108 W CA -0.985 56.356 57.345 -0.006 0.000 1.348 108 W CB 0.980 30.429 29.460 -0.019 0.000 1.216 108 W HN -0.050 nan 8.180 nan 0.000 0.404 109 V N 3.705 123.742 119.914 0.205 0.000 2.380 109 V HA -0.355 3.764 4.120 -0.001 0.000 0.251 109 V C 2.266 178.438 176.094 0.130 0.000 1.063 109 V CA 2.856 65.240 62.300 0.139 0.000 1.055 109 V CB -0.785 31.085 31.823 0.078 0.000 0.657 109 V HN 0.689 nan 8.190 nan 0.000 0.455 110 A N -1.403 121.512 122.820 0.159 0.000 1.930 110 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 110 A C 1.929 179.528 177.584 0.025 0.000 1.175 110 A CA 1.713 53.786 52.037 0.061 0.000 0.627 110 A CB -0.792 18.288 19.000 0.135 0.000 0.815 110 A HN 0.776 nan 8.150 nan 0.000 0.443 111 W N 0.780 122.071 121.300 -0.015 0.000 2.379 111 W HA -0.169 4.491 4.660 -0.001 0.000 0.307 111 W C 2.384 178.859 176.519 -0.072 0.000 1.200 111 W CA 1.959 59.260 57.345 -0.073 0.000 1.297 111 W CB -0.170 29.227 29.460 -0.106 0.000 1.140 111 W HN 0.275 nan 8.180 nan 0.000 0.507 112 R N 0.597 121.230 120.500 0.221 0.000 2.073 112 R HA -0.195 4.144 4.340 -0.001 0.000 0.234 112 R C 1.698 177.847 176.300 -0.251 0.000 1.134 112 R CA 2.224 58.288 56.100 -0.059 0.000 0.952 112 R CB -1.056 29.377 30.300 0.222 0.000 0.850 112 R HN 0.385 nan 8.270 nan 0.000 0.433 113 N N -0.645 117.954 118.700 -0.168 0.000 2.376 113 N HA -0.018 4.722 4.740 -0.001 0.000 0.177 113 N C 1.181 176.502 175.510 -0.314 0.000 1.024 113 N CA 0.493 53.421 53.050 -0.203 0.000 0.893 113 N CB 0.265 38.672 38.487 -0.134 0.000 0.980 113 N HN 0.217 nan 8.380 nan 0.000 0.439 114 R N -1.175 119.059 120.500 -0.443 0.000 2.476 114 R HA 0.291 4.630 4.340 -0.001 0.000 0.276 114 R C 0.601 176.590 176.300 -0.518 0.000 0.941 114 R CA 0.005 55.728 56.100 -0.629 0.000 1.088 114 R CB 0.584 30.117 30.300 -1.278 0.000 1.216 114 R HN 0.224 nan 8.270 nan 0.000 0.533 115 c N 0.023 118.305 118.600 -0.530 0.000 2.683 115 c HA 0.187 4.757 4.570 -0.001 0.000 0.491 115 c C 0.945 174.663 174.090 -0.620 0.000 1.342 115 c CA -0.425 55.623 56.329 -0.467 0.000 2.476 115 c CB 0.259 42.465 42.510 -0.507 0.000 3.150 115 c HN 0.229 nan 8.230 nan 0.000 0.551 116 K N 1.246 120.988 120.400 -1.097 0.000 2.472 116 K HA 0.323 4.643 4.320 -0.001 0.000 0.280 116 K C 1.146 177.497 176.600 -0.415 0.000 1.028 116 K CA 1.326 57.051 56.287 -0.937 0.000 1.045 116 K CB -0.101 31.744 32.500 -1.092 0.000 0.902 116 K HN 0.673 nan 8.250 nan 0.000 0.478 117 G N 2.356 111.019 108.800 -0.228 0.000 2.217 117 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.246 117 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.246 117 G C 0.204 175.050 174.900 -0.090 0.000 0.990 117 G CA 0.534 45.556 45.100 -0.129 0.000 0.627 117 G HN 0.826 nan 8.290 nan 0.000 0.522 118 T N -1.966 112.533 114.554 -0.091 0.000 2.923 118 T HA 0.555 4.904 4.350 -0.001 0.000 0.281 118 T C -0.161 174.546 174.700 0.013 0.000 0.995 118 T CA 0.312 62.392 62.100 -0.034 0.000 0.985 118 T CB 2.057 70.916 68.868 -0.016 0.000 1.114 118 T HN 0.092 nan 8.240 nan 0.000 0.548 119 D N 1.290 121.703 120.400 0.021 0.000 2.551 119 D HA 0.128 4.767 4.640 -0.001 0.000 0.223 119 D C 1.645 177.996 176.300 0.084 0.000 1.144 119 D CA -0.389 53.631 54.000 0.033 0.000 1.025 119 D CB -0.433 40.365 40.800 -0.004 0.000 1.085 119 D HN 0.514 nan 8.370 nan 0.000 0.506 120 V N 1.232 121.244 119.914 0.163 0.000 2.720 120 V HA -0.230 3.889 4.120 -0.001 0.000 0.256 120 V C 2.037 178.332 176.094 0.334 0.000 1.082 120 V CA 1.495 63.998 62.300 0.339 0.000 1.101 120 V CB -0.852 31.152 31.823 0.302 0.000 0.693 120 V HN 0.486 nan 8.190 nan 0.000 0.479 121 Q N 0.710 120.622 119.800 0.186 0.000 2.291 121 Q HA -0.151 4.189 4.340 -0.001 0.000 0.206 121 Q C 2.232 178.295 176.000 0.104 0.000 0.976 121 Q CA 1.595 57.486 55.803 0.147 0.000 0.875 121 Q CB -0.323 28.472 28.738 0.095 0.000 0.927 121 Q HN 0.775 nan 8.270 nan 0.000 0.450 122 A N 0.005 122.841 122.820 0.026 0.000 1.978 122 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 122 A C 1.423 178.933 177.584 -0.125 0.000 1.170 122 A CA 1.279 53.251 52.037 -0.108 0.000 0.636 122 A CB -1.100 17.752 19.000 -0.247 0.000 0.810 122 A HN 0.655 nan 8.150 nan 0.000 0.448 123 W N 0.108 121.452 121.300 0.073 0.000 2.425 123 W HA -0.002 4.658 4.660 0.000 0.000 0.277 123 W C 1.863 178.420 176.519 0.064 0.000 1.231 123 W CA 1.071 58.469 57.345 0.087 0.000 1.248 123 W CB -0.162 29.373 29.460 0.125 0.000 1.117 123 W HN 0.526 nan 8.180 nan 0.000 0.568 124 I N -2.969 117.756 120.570 0.258 0.000 4.139 124 I HA 0.303 4.473 4.170 -0.001 0.000 0.335 124 I C 0.867 177.040 176.117 0.093 0.000 1.327 124 I CA -0.437 60.960 61.300 0.162 0.000 1.112 124 I CB -0.320 37.767 38.000 0.146 0.000 1.058 124 I HN -0.353 nan 8.210 nan 0.000 0.396 125 R N 2.568 123.110 120.500 0.070 0.000 2.538 125 R HA 0.234 4.574 4.340 -0.001 0.000 0.282 125 R C 1.170 177.486 176.300 0.027 0.000 1.009 125 R CA 1.215 57.337 56.100 0.037 0.000 1.063 125 R CB 0.326 30.636 30.300 0.015 0.000 0.945 125 R HN 0.611 nan 8.270 nan 0.000 0.414 126 G N 1.870 110.683 108.800 0.022 0.000 2.176 126 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.253 126 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.253 126 G C 0.110 175.021 174.900 0.019 0.000 0.979 126 G CA -0.117 44.992 45.100 0.016 0.000 0.641 126 G HN 0.627 nan 8.290 nan 0.000 0.530 127 c N 1.287 119.903 118.600 0.026 0.000 2.435 127 c HA 0.623 5.192 4.570 -0.001 0.000 0.375 127 c C 1.147 175.246 174.090 0.014 0.000 1.281 127 c CA -0.750 55.592 56.329 0.022 0.000 1.963 127 c CB 0.750 43.278 42.510 0.030 0.000 2.490 127 c HN 0.510 nan 8.230 nan 0.000 0.557 128 R N 3.222 123.726 120.500 0.008 0.000 2.210 128 R HA 0.551 4.891 4.340 -0.001 0.000 0.338 128 R C -0.809 175.490 176.300 -0.002 0.000 1.062 128 R CA -0.061 56.041 56.100 0.003 0.000 0.902 128 R CB 0.067 30.368 30.300 0.001 0.000 1.050 128 R HN 0.743 nan 8.270 nan 0.000 0.461 129 L N 0.000 121.222 121.223 -0.002 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 129 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 129 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502