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 2w1l_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 0.000 176.617 176.600 0.028 0.000 0.988 1 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 1 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 2 V N 5.338 125.254 119.914 0.004 0.000 2.334 2 V HA 0.387 4.511 4.120 0.006 0.000 0.267 2 V C -0.209 175.920 176.094 0.058 0.000 1.040 2 V CA -0.476 61.886 62.300 0.104 0.000 0.866 2 V CB 0.038 31.921 31.823 0.099 0.000 1.019 2 V HN 0.543 nan 8.190 nan 0.000 0.468 3 F N 2.728 122.708 119.950 0.051 0.000 2.450 3 F HA 0.523 5.049 4.527 -0.001 0.000 0.339 3 F C 1.368 177.129 175.800 -0.065 0.000 1.146 3 F CA 0.567 58.539 58.000 -0.047 0.000 1.267 3 F CB 0.719 39.625 39.000 -0.157 0.000 1.178 3 F HN 0.546 nan 8.300 nan 0.000 0.585 4 G N 1.856 110.703 108.800 0.077 0.000 2.572 4 G HA2 0.181 4.144 3.960 0.006 0.000 0.261 4 G HA3 0.181 4.144 3.960 0.006 0.000 0.261 4 G C 0.819 175.599 174.900 -0.200 0.000 1.197 4 G CA -0.563 44.544 45.100 0.012 0.000 0.870 4 G HN 0.782 nan 8.290 nan 0.000 0.548 5 R N -0.171 120.213 120.500 -0.194 0.000 2.082 5 R HA -0.134 4.210 4.340 0.006 0.000 0.234 5 R C 2.405 178.601 176.300 -0.173 0.000 1.136 5 R CA 2.225 58.146 56.100 -0.299 0.000 0.935 5 R CB -0.708 29.672 30.300 0.133 0.000 0.842 5 R HN 0.541 nan 8.270 nan 0.000 0.430 6 c N 0.640 119.214 118.600 -0.042 0.000 2.440 6 c HA -0.017 4.556 4.570 0.006 0.000 0.278 6 c C 2.537 176.619 174.090 -0.013 0.000 1.295 6 c CA 0.643 56.964 56.329 -0.013 0.000 1.738 6 c CB -0.802 41.716 42.510 0.014 0.000 1.987 6 c HN 0.652 nan 8.230 nan 0.000 0.492 7 E N 0.611 120.817 120.200 0.009 0.000 2.085 7 E HA -0.258 4.095 4.350 0.006 0.000 0.194 7 E C 2.026 178.703 176.600 0.129 0.000 0.994 7 E CA 1.223 57.680 56.400 0.095 0.000 0.801 7 E CB -0.166 29.616 29.700 0.137 0.000 0.743 7 E HN 0.522 nan 8.360 nan 0.000 0.453 8 L N 0.662 121.867 121.223 -0.031 0.000 2.072 8 L HA -0.025 4.319 4.340 0.006 0.000 0.205 8 L C 2.257 178.972 176.870 -0.258 0.000 1.079 8 L CA 1.978 56.597 54.840 -0.368 0.000 0.752 8 L CB -0.677 40.980 42.059 -0.670 0.000 0.906 8 L HN 0.156 nan 8.230 nan 0.000 0.436 9 A N -0.252 122.472 122.820 -0.159 0.000 1.892 9 A HA -0.208 4.116 4.320 0.006 0.000 0.218 9 A C 2.469 180.027 177.584 -0.044 0.000 1.188 9 A CA 2.157 54.152 52.037 -0.070 0.000 0.631 9 A CB -1.281 17.714 19.000 -0.008 0.000 0.822 9 A HN 0.570 nan 8.150 nan 0.000 0.447 10 A N -0.363 122.444 122.820 -0.021 0.000 1.902 10 A HA 0.145 4.469 4.320 0.006 0.000 0.217 10 A C 2.518 180.107 177.584 0.009 0.000 1.181 10 A CA 2.255 54.293 52.037 0.003 0.000 0.623 10 A CB -1.022 17.992 19.000 0.023 0.000 0.818 10 A HN 1.111 nan 8.150 nan 0.000 0.443 11 A N -0.736 122.092 122.820 0.012 0.000 1.898 11 A HA -0.070 4.254 4.320 0.006 0.000 0.216 11 A C 2.258 179.876 177.584 0.057 0.000 1.181 11 A CA 1.711 53.791 52.037 0.072 0.000 0.620 11 A CB -0.519 18.507 19.000 0.044 0.000 0.819 11 A HN 0.521 nan 8.150 nan 0.000 0.442 12 M N -0.777 118.759 119.600 -0.107 0.000 2.117 12 M HA -0.171 4.312 4.480 0.006 0.000 0.262 12 M C 2.286 178.524 176.300 -0.103 0.000 1.065 12 M CA 2.095 57.298 55.300 -0.162 0.000 1.114 12 M CB -0.288 32.183 32.600 -0.215 0.000 1.361 12 M HN 0.493 nan 8.290 nan 0.000 0.408 13 K N 0.350 120.716 120.400 -0.056 0.000 2.057 13 K HA -0.176 4.147 4.320 0.006 0.000 0.207 13 K C 2.176 178.750 176.600 -0.042 0.000 1.049 13 K CA 1.285 57.549 56.287 -0.037 0.000 0.931 13 K CB -0.118 32.375 32.500 -0.012 0.000 0.714 13 K HN 0.153 nan 8.250 nan 0.000 0.440 14 R N -0.182 120.294 120.500 -0.040 0.000 2.096 14 R HA -0.139 4.204 4.340 0.006 0.000 0.235 14 R C 1.012 177.183 176.300 -0.216 0.000 1.127 14 R CA 1.758 57.787 56.100 -0.119 0.000 0.968 14 R CB -0.157 30.059 30.300 -0.140 0.000 0.861 14 R HN 0.410 nan 8.270 nan 0.000 0.440 15 H N -1.657 117.344 119.070 -0.116 0.000 2.536 15 H HA 0.207 4.765 4.556 0.003 0.000 0.276 15 H C 0.841 176.064 175.328 -0.175 0.000 1.019 15 H CA 0.662 56.624 56.048 -0.144 0.000 1.159 15 H CB 0.751 30.407 29.762 -0.176 0.000 1.373 15 H HN 0.522 nan 8.280 nan 0.000 0.584 16 G N 0.531 109.290 108.800 -0.068 0.000 2.137 16 G HA2 -0.292 3.671 3.960 0.006 0.000 0.237 16 G HA3 -0.292 3.671 3.960 0.006 0.000 0.237 16 G C 0.913 175.748 174.900 -0.108 0.000 1.002 16 G CA 0.427 45.492 45.100 -0.058 0.000 0.702 16 G HN 0.360 nan 8.290 nan 0.000 0.515 17 L N 1.121 122.195 121.223 -0.248 0.000 2.341 17 L HA 0.286 4.630 4.340 0.006 0.000 0.214 17 L C 1.398 178.135 176.870 -0.222 0.000 1.115 17 L CA 1.226 55.767 54.840 -0.498 0.000 0.820 17 L CB -0.094 41.416 42.059 -0.916 0.000 0.944 17 L HN 0.491 nan 8.230 nan 0.000 0.452 18 D N -0.654 119.718 120.400 -0.045 0.000 2.382 18 D HA -0.047 4.596 4.640 0.006 0.000 0.259 18 D C 0.687 177.084 176.300 0.163 0.000 1.224 18 D CA 0.290 54.350 54.000 0.101 0.000 0.894 18 D CB 0.055 40.894 40.800 0.066 0.000 1.127 18 D HN 0.161 nan 8.370 nan 0.000 0.487 19 N N 1.778 120.634 118.700 0.261 0.000 2.753 19 N HA -0.284 4.460 4.740 0.006 0.000 0.251 19 N C -0.966 174.687 175.510 0.238 0.000 1.097 19 N CA 0.409 53.595 53.050 0.225 0.000 0.786 19 N CB -1.537 37.018 38.487 0.113 0.000 1.137 19 N HN 0.642 nan 8.380 nan 0.000 0.566 20 Y N 2.164 122.595 120.300 0.220 0.000 2.632 20 Y HA 0.011 4.567 4.550 0.010 0.000 0.329 20 Y C 1.400 177.501 175.900 0.335 0.000 1.174 20 Y CA 0.592 58.802 58.100 0.184 0.000 1.469 20 Y CB 0.429 38.907 38.460 0.031 0.000 1.242 20 Y HN 0.049 nan 8.280 nan 0.000 0.540 21 R N 3.876 124.226 120.500 -0.251 0.000 3.741 21 R HA -0.227 4.116 4.340 0.006 0.000 0.292 21 R C 0.987 177.309 176.300 0.037 0.000 1.176 21 R CA 1.034 57.118 56.100 -0.027 0.000 0.794 21 R CB -2.141 28.292 30.300 0.221 0.000 1.213 21 R HN 1.405 nan 8.270 nan 0.000 0.494 22 G N -1.287 107.508 108.800 -0.008 0.000 2.159 22 G HA2 -0.366 3.597 3.960 0.006 0.000 0.256 22 G HA3 -0.366 3.597 3.960 0.006 0.000 0.256 22 G C -0.211 174.573 174.900 -0.194 0.000 0.977 22 G CA 0.508 45.536 45.100 -0.121 0.000 0.652 22 G HN 0.393 nan 8.290 nan 0.000 0.531 23 Y N 2.392 122.759 120.300 0.112 0.000 2.404 23 Y HA 0.509 5.063 4.550 0.007 0.000 0.344 23 Y C 1.303 177.308 175.900 0.175 0.000 0.970 23 Y CA -0.179 57.943 58.100 0.037 0.000 1.180 23 Y CB 1.049 39.361 38.460 -0.247 0.000 1.138 23 Y HN 0.376 nan 8.280 nan 0.000 0.510 24 S N 2.424 118.255 115.700 0.219 0.000 2.580 24 S HA -0.023 4.451 4.470 0.006 0.000 0.266 24 S C 1.177 175.966 174.600 0.314 0.000 1.354 24 S CA -0.748 57.589 58.200 0.228 0.000 1.008 24 S CB 0.744 64.037 63.200 0.155 0.000 0.898 24 S HN 0.758 nan 8.310 nan 0.000 0.555 25 L N 2.504 123.900 121.223 0.289 0.000 2.043 25 L HA 0.055 4.399 4.340 0.006 0.000 0.212 25 L C 2.439 179.466 176.870 0.261 0.000 1.075 25 L CA 2.489 57.511 54.840 0.302 0.000 0.752 25 L CB -1.546 40.617 42.059 0.174 0.000 0.891 25 L HN 0.998 nan 8.230 nan 0.000 0.432 26 G N -0.923 108.012 108.800 0.224 0.000 2.450 26 G HA2 -0.308 3.655 3.960 0.006 0.000 0.220 26 G HA3 -0.308 3.655 3.960 0.006 0.000 0.220 26 G C 1.495 176.509 174.900 0.189 0.000 1.130 26 G CA 0.816 46.069 45.100 0.255 0.000 0.760 26 G HN 0.487 nan 8.290 nan 0.000 0.557 27 N N 0.212 118.998 118.700 0.143 0.000 2.084 27 N HA -0.119 4.625 4.740 0.006 0.000 0.190 27 N C 1.999 177.398 175.510 -0.186 0.000 1.030 27 N CA 1.260 54.344 53.050 0.057 0.000 0.849 27 N CB -0.294 38.185 38.487 -0.014 0.000 1.012 27 N HN 0.593 nan 8.380 nan 0.000 0.423 28 W N 1.188 122.432 121.300 -0.093 0.000 2.381 28 W HA -0.051 4.614 4.660 0.009 0.000 0.301 28 W C 2.374 178.748 176.519 -0.242 0.000 1.205 28 W CA 0.117 57.312 57.345 -0.250 0.000 1.285 28 W CB -0.707 28.614 29.460 -0.232 0.000 1.133 28 W HN -0.186 nan 8.180 nan 0.000 0.521 29 V N -0.433 119.504 119.914 0.038 0.000 2.358 29 V HA -0.334 3.789 4.120 0.006 0.000 0.246 29 V C 2.200 178.077 176.094 -0.362 0.000 1.047 29 V CA 1.718 63.984 62.300 -0.058 0.000 1.035 29 V CB -1.251 30.603 31.823 0.053 0.000 0.658 29 V HN 0.424 nan 8.190 nan 0.000 0.452 30 c N 0.458 118.679 118.600 -0.632 0.000 2.413 30 c HA -0.154 4.420 4.570 0.006 0.000 0.276 30 c C 3.102 176.858 174.090 -0.556 0.000 1.236 30 c CA 1.037 56.726 56.329 -1.067 0.000 1.735 30 c CB -1.218 40.946 42.510 -0.576 0.000 2.031 30 c HN 0.588 nan 8.230 nan 0.000 0.474 31 A N 0.277 122.953 122.820 -0.240 0.000 1.877 31 A HA 0.078 4.402 4.320 0.006 0.000 0.216 31 A C 2.478 179.929 177.584 -0.222 0.000 1.186 31 A CA 2.335 54.277 52.037 -0.159 0.000 0.620 31 A CB -1.212 17.580 19.000 -0.345 0.000 0.822 31 A HN 0.866 nan 8.150 nan 0.000 0.443 32 A N -0.143 122.544 122.820 -0.221 0.000 1.933 32 A HA -0.150 4.173 4.320 0.006 0.000 0.218 32 A C 2.051 179.467 177.584 -0.280 0.000 1.175 32 A CA 2.387 54.349 52.037 -0.125 0.000 0.628 32 A CB -0.420 18.594 19.000 0.024 0.000 0.814 32 A HN 0.485 nan 8.150 nan 0.000 0.444 33 K N -0.497 119.524 120.400 -0.632 0.000 2.009 33 K HA -0.135 4.188 4.320 0.006 0.000 0.210 33 K C 1.255 177.357 176.600 -0.831 0.000 1.049 33 K CA 1.997 57.515 56.287 -1.281 0.000 0.929 33 K CB -0.622 30.799 32.500 -1.799 0.000 0.714 33 K HN 0.371 nan 8.250 nan 0.000 0.440 34 F N 1.039 120.787 119.950 -0.336 0.000 2.512 34 F HA 0.150 4.681 4.527 0.006 0.000 0.296 34 F C 2.047 177.783 175.800 -0.106 0.000 1.110 34 F CA 0.468 58.358 58.000 -0.185 0.000 1.446 34 F CB -0.115 38.806 39.000 -0.132 0.000 1.092 34 F HN 0.072 nan 8.300 nan 0.000 0.554 35 E N -0.173 120.047 120.200 0.033 0.000 2.076 35 E HA -0.069 4.285 4.350 0.006 0.000 0.190 35 E C 1.932 178.549 176.600 0.028 0.000 0.979 35 E CA 1.651 58.091 56.400 0.066 0.000 0.807 35 E CB -0.280 29.470 29.700 0.083 0.000 0.761 35 E HN 0.406 nan 8.360 nan 0.000 0.454 36 S N -0.877 114.803 115.700 -0.033 0.000 2.817 36 S HA 0.093 4.566 4.470 0.006 0.000 0.262 36 S C 0.486 175.053 174.600 -0.055 0.000 1.051 36 S CA 0.141 58.335 58.200 -0.011 0.000 1.185 36 S CB 0.204 63.425 63.200 0.036 0.000 1.152 36 S HN 0.052 nan 8.310 nan 0.000 0.653 37 N N 1.256 119.835 118.700 -0.202 0.000 2.708 37 N HA -0.227 4.517 4.740 0.006 0.000 0.249 37 N C -0.458 174.941 175.510 -0.184 0.000 1.097 37 N CA 0.959 53.811 53.050 -0.329 0.000 0.710 37 N CB -2.268 36.136 38.487 -0.140 0.000 1.032 37 N HN 0.595 nan 8.380 nan 0.000 0.551 38 F N -3.877 116.057 119.950 -0.027 0.000 2.953 38 F HA -0.256 4.273 4.527 0.004 0.000 0.292 38 F C 0.741 176.611 175.800 0.117 0.000 0.747 38 F CA 0.626 58.642 58.000 0.027 0.000 1.222 38 F CB -2.122 36.919 39.000 0.068 0.000 1.457 38 F HN 0.394 nan 8.300 nan 0.000 0.383 39 N N 0.912 119.744 118.700 0.221 0.000 2.437 39 N HA 0.292 5.035 4.740 0.006 0.000 0.259 39 N C 1.190 176.796 175.510 0.160 0.000 0.983 39 N CA 0.611 53.768 53.050 0.178 0.000 0.937 39 N CB 1.267 39.818 38.487 0.108 0.000 1.122 39 N HN 0.210 nan 8.380 nan 0.000 0.499 40 T N 0.737 115.406 114.554 0.191 0.000 3.007 40 T HA -0.117 4.236 4.350 0.006 0.000 0.270 40 T C 0.963 175.735 174.700 0.121 0.000 1.107 40 T CA 1.202 63.398 62.100 0.160 0.000 1.118 40 T CB -0.051 68.929 68.868 0.187 0.000 0.889 40 T HN 0.576 nan 8.240 nan 0.000 0.506 41 Q N 0.715 120.577 119.800 0.104 0.000 2.360 41 Q HA 0.457 4.800 4.340 0.006 0.000 0.202 41 Q C 0.808 176.856 176.000 0.080 0.000 0.915 41 Q CA -0.185 55.673 55.803 0.091 0.000 0.943 41 Q CB 0.209 28.989 28.738 0.071 0.000 1.064 41 Q HN 0.693 nan 8.270 nan 0.000 0.511 42 A N 1.976 124.840 122.820 0.073 0.000 2.546 42 A HA 0.221 4.545 4.320 0.006 0.000 0.243 42 A C 0.420 178.012 177.584 0.013 0.000 1.063 42 A CA 0.369 52.431 52.037 0.042 0.000 0.757 42 A CB 0.024 19.050 19.000 0.044 0.000 0.991 42 A HN 0.226 nan 8.150 nan 0.000 0.503 43 T N 0.717 115.247 114.554 -0.040 0.000 2.893 43 T HA 0.702 5.056 4.350 0.006 0.000 0.293 43 T C -0.915 173.700 174.700 -0.142 0.000 1.027 43 T CA -1.069 60.930 62.100 -0.168 0.000 0.988 43 T CB 1.500 70.248 68.868 -0.201 0.000 1.043 43 T HN 0.577 nan 8.240 nan 0.000 0.461 44 N N 1.248 119.836 118.700 -0.188 0.000 2.425 44 N HA 0.354 5.097 4.740 0.006 0.000 0.289 44 N C -1.213 174.225 175.510 -0.121 0.000 1.074 44 N CA -0.761 52.223 53.050 -0.109 0.000 0.905 44 N CB 2.932 41.389 38.487 -0.050 0.000 1.586 44 N HN 0.579 nan 8.380 nan 0.000 0.490 45 R N 1.169 121.619 120.500 -0.083 0.000 2.390 45 R HA 0.251 4.594 4.340 0.006 0.000 0.291 45 R C -0.361 175.920 176.300 -0.032 0.000 1.070 45 R CA -0.020 56.043 56.100 -0.061 0.000 1.014 45 R CB 0.214 30.491 30.300 -0.040 0.000 1.007 45 R HN 0.543 nan 8.270 nan 0.000 0.466 46 N N 0.244 118.932 118.700 -0.020 0.000 2.508 46 N HA 0.093 4.836 4.740 0.006 0.000 0.285 46 N C 0.673 176.181 175.510 -0.003 0.000 1.144 46 N CA -0.064 52.984 53.050 -0.003 0.000 0.978 46 N CB 1.349 39.842 38.487 0.011 0.000 1.180 46 N HN 0.739 nan 8.380 nan 0.000 0.484 47 T N -2.260 112.295 114.554 0.001 0.000 2.778 47 T HA -0.245 4.108 4.350 0.006 0.000 0.269 47 T C 1.126 175.824 174.700 -0.004 0.000 1.050 47 T CA 1.569 63.668 62.100 -0.000 0.000 1.137 47 T CB -0.378 68.492 68.868 0.003 0.000 0.860 47 T HN 0.706 nan 8.240 nan 0.000 0.468 48 D N 1.060 121.458 120.400 -0.004 0.000 2.363 48 D HA 0.221 4.865 4.640 0.006 0.000 0.226 48 D C 1.705 177.993 176.300 -0.021 0.000 1.020 48 D CA 0.739 54.731 54.000 -0.013 0.000 0.892 48 D CB -0.722 40.070 40.800 -0.014 0.000 0.900 48 D HN 0.663 nan 8.370 nan 0.000 0.531 49 G N -0.049 108.742 108.800 -0.015 0.000 2.213 49 G HA2 -0.281 3.682 3.960 0.006 0.000 0.226 49 G HA3 -0.281 3.682 3.960 0.006 0.000 0.226 49 G C 0.503 175.397 174.900 -0.010 0.000 0.992 49 G CA 0.361 45.452 45.100 -0.015 0.000 0.632 49 G HN 0.826 nan 8.290 nan 0.000 0.511 50 S N -0.172 115.521 115.700 -0.012 0.000 2.608 50 S HA 0.673 5.146 4.470 0.006 0.000 0.261 50 S C 0.075 174.685 174.600 0.017 0.000 1.314 50 S CA 0.905 59.111 58.200 0.009 0.000 0.992 50 S CB 1.748 64.948 63.200 -0.000 0.000 0.935 50 S HN 0.767 nan 8.310 nan 0.000 0.564 51 T N 1.159 115.744 114.554 0.051 0.000 2.900 51 T HA 0.498 4.851 4.350 0.006 0.000 0.295 51 T C -1.586 173.054 174.700 -0.099 0.000 1.044 51 T CA -0.679 61.365 62.100 -0.093 0.000 0.995 51 T CB 1.487 70.228 68.868 -0.213 0.000 1.072 51 T HN 0.618 nan 8.240 nan 0.000 0.473 52 D N 1.232 121.506 120.400 -0.210 0.000 2.168 52 D HA 0.471 5.114 4.640 0.006 0.000 0.246 52 D C -1.025 175.116 176.300 -0.266 0.000 1.050 52 D CA -0.026 53.937 54.000 -0.062 0.000 0.857 52 D CB 0.997 41.809 40.800 0.020 0.000 1.169 52 D HN 0.405 nan 8.370 nan 0.000 0.453 53 Y N 0.417 120.777 120.300 0.100 0.000 2.391 53 Y HA 0.531 5.087 4.550 0.009 0.000 0.341 53 Y C 1.062 177.014 175.900 0.087 0.000 0.965 53 Y CA -0.399 57.752 58.100 0.084 0.000 1.067 53 Y CB 2.115 40.621 38.460 0.077 0.000 1.199 53 Y HN 0.635 nan 8.280 nan 0.000 0.450 54 G N 1.718 110.639 108.800 0.201 0.000 2.660 54 G HA2 -0.261 3.702 3.960 0.006 0.000 0.215 54 G HA3 -0.261 3.702 3.960 0.006 0.000 0.215 54 G C 0.730 175.697 174.900 0.112 0.000 1.345 54 G CA -0.186 45.005 45.100 0.151 0.000 0.877 54 G HN 1.071 nan 8.290 nan 0.000 0.549 55 I N -2.010 118.608 120.570 0.080 0.000 2.454 55 I HA 0.145 4.318 4.170 0.006 0.000 0.254 55 I C 1.991 178.127 176.117 0.032 0.000 1.156 55 I CA 1.778 63.106 61.300 0.047 0.000 1.433 55 I CB -0.275 37.714 38.000 -0.019 0.000 1.082 55 I HN 0.292 nan 8.210 nan 0.000 0.432 56 L N 0.775 122.039 121.223 0.069 0.000 2.857 56 L HA 0.259 4.603 4.340 0.006 0.000 0.249 56 L C 0.065 177.135 176.870 0.335 0.000 1.172 56 L CA -0.155 54.758 54.840 0.121 0.000 0.980 56 L CB 0.063 42.163 42.059 0.068 0.000 1.299 56 L HN 0.219 nan 8.230 nan 0.000 0.535 57 Q N 1.013 120.953 119.800 0.233 0.000 2.439 57 Q HA -0.184 4.160 4.340 0.006 0.000 0.325 57 Q C -0.153 176.007 176.000 0.266 0.000 1.372 57 Q CA 0.945 56.883 55.803 0.225 0.000 0.909 57 Q CB -1.663 27.192 28.738 0.195 0.000 1.167 57 Q HN 0.503 nan 8.270 nan 0.000 0.418 58 I N 0.997 121.735 120.570 0.280 0.000 2.496 58 I HA 0.031 4.204 4.170 0.006 0.000 0.285 58 I C 1.169 177.494 176.117 0.347 0.000 1.080 58 I CA 0.190 61.646 61.300 0.260 0.000 1.404 58 I CB 0.527 38.655 38.000 0.214 0.000 1.403 58 I HN 0.188 nan 8.210 nan 0.000 0.539 59 N N 3.184 122.118 118.700 0.390 0.000 2.455 59 N HA 0.056 4.799 4.740 0.006 0.000 0.280 59 N C 1.087 176.804 175.510 0.345 0.000 1.055 59 N CA -0.345 52.914 53.050 0.350 0.000 0.961 59 N CB 0.960 39.634 38.487 0.312 0.000 1.121 59 N HN 0.683 nan 8.380 nan 0.000 0.476 60 S N 3.095 118.960 115.700 0.275 0.000 2.555 60 S HA -0.072 4.401 4.470 0.006 0.000 0.230 60 S C 1.819 176.406 174.600 -0.022 0.000 0.978 60 S CA 0.082 58.379 58.200 0.160 0.000 0.934 60 S CB -0.074 63.260 63.200 0.224 0.000 0.766 60 S HN 0.572 nan 8.310 nan 0.000 0.533 61 R N 0.194 120.642 120.500 -0.086 0.000 2.115 61 R HA 0.008 4.351 4.340 0.006 0.000 0.230 61 R C 0.725 176.559 176.300 -0.777 0.000 1.111 61 R CA 1.473 57.336 56.100 -0.395 0.000 0.976 61 R CB -0.432 29.672 30.300 -0.327 0.000 0.870 61 R HN 0.697 nan 8.270 nan 0.000 0.445 62 W N -3.049 118.049 121.300 -0.337 0.000 3.231 62 W HA 0.158 4.821 4.660 0.003 0.000 0.234 62 W C 1.385 177.451 176.519 -0.754 0.000 1.099 62 W CA -0.663 56.236 57.345 -0.742 0.000 1.467 62 W CB -0.194 28.440 29.460 -1.377 0.000 0.800 62 W HN -0.024 nan 8.180 nan 0.000 0.739 63 W N -0.256 121.159 121.300 0.192 0.000 2.866 63 W HA 0.262 4.924 4.660 0.002 0.000 0.258 63 W C 0.759 177.311 176.519 0.054 0.000 1.183 63 W CA 0.098 57.515 57.345 0.120 0.000 1.451 63 W CB -0.038 29.480 29.460 0.098 0.000 0.959 63 W HN -0.314 nan 8.180 nan 0.000 0.622 64 c N -0.552 118.167 118.600 0.198 0.000 3.080 64 c HA 0.672 5.245 4.570 0.006 0.000 0.307 64 c C -0.561 173.522 174.090 -0.012 0.000 1.311 64 c CA -1.332 55.038 56.329 0.069 0.000 1.533 64 c CB 0.951 43.469 42.510 0.013 0.000 1.970 64 c HN 0.164 nan 8.230 nan 0.000 0.467 65 N N 0.912 119.581 118.700 -0.051 0.000 2.422 65 N HA 0.444 5.188 4.740 0.006 0.000 0.266 65 N C 0.149 175.596 175.510 -0.106 0.000 1.007 65 N CA -0.029 52.982 53.050 -0.065 0.000 0.941 65 N CB 0.976 39.434 38.487 -0.049 0.000 1.115 65 N HN 0.860 nan 8.380 nan 0.000 0.492 66 D N 2.175 122.529 120.400 -0.077 0.000 2.469 66 D HA 0.189 4.832 4.640 0.006 0.000 0.213 66 D C 1.101 177.393 176.300 -0.013 0.000 1.135 66 D CA 0.206 54.170 54.000 -0.060 0.000 0.834 66 D CB -0.345 40.459 40.800 0.008 0.000 1.009 66 D HN 0.676 nan 8.370 nan 0.000 0.507 67 G N 2.025 110.812 108.800 -0.022 0.000 2.189 67 G HA2 -0.393 3.570 3.960 0.006 0.000 0.267 67 G HA3 -0.393 3.570 3.960 0.006 0.000 0.267 67 G C 0.898 175.793 174.900 -0.009 0.000 0.975 67 G CA 0.599 45.688 45.100 -0.017 0.000 0.644 67 G HN 0.668 nan 8.290 nan 0.000 0.537 68 R N -1.031 119.470 120.500 0.002 0.000 2.616 68 R HA 0.416 4.760 4.340 0.006 0.000 0.427 68 R C -0.335 175.962 176.300 -0.006 0.000 1.030 68 R CA 0.261 56.363 56.100 0.003 0.000 1.133 68 R CB 0.045 30.358 30.300 0.021 0.000 1.444 68 R HN 0.144 nan 8.270 nan 0.000 0.578 69 T N 2.949 117.489 114.554 -0.024 0.000 3.154 69 T HA 0.335 4.688 4.350 0.006 0.000 0.381 69 T C -2.639 172.010 174.700 -0.086 0.000 1.368 69 T CA -1.547 60.523 62.100 -0.050 0.000 1.155 69 T CB 1.501 70.340 68.868 -0.050 0.000 1.120 69 T HN 0.026 nan 8.240 nan 0.000 0.570 70 P HA 0.279 nan 4.420 nan 0.000 0.263 70 P C 1.115 178.342 177.300 -0.122 0.000 1.195 70 P CA 0.939 63.989 63.100 -0.085 0.000 0.762 70 P CB 0.366 32.028 31.700 -0.064 0.000 0.799 71 G N 1.871 110.590 108.800 -0.134 0.000 2.175 71 G HA2 -0.224 3.740 3.960 0.006 0.000 0.244 71 G HA3 -0.224 3.740 3.960 0.006 0.000 0.244 71 G C 0.405 175.149 174.900 -0.261 0.000 0.982 71 G CA 0.205 45.206 45.100 -0.166 0.000 0.641 71 G HN 0.780 nan 8.290 nan 0.000 0.527 72 S N -0.067 115.469 115.700 -0.273 0.000 2.645 72 S HA 0.848 5.321 4.470 0.006 0.000 0.266 72 S C 0.598 174.991 174.600 -0.345 0.000 1.258 72 S CA -0.495 57.463 58.200 -0.404 0.000 0.990 72 S CB 1.787 64.799 63.200 -0.315 0.000 0.967 72 S HN 0.513 nan 8.310 nan 0.000 0.556 73 R N 0.451 120.703 120.500 -0.412 0.000 2.893 73 R HA 0.482 4.825 4.340 0.006 0.000 0.245 73 R C -0.775 175.442 176.300 -0.138 0.000 1.192 73 R CA -0.819 55.153 56.100 -0.213 0.000 1.077 73 R CB 0.102 30.333 30.300 -0.115 0.000 1.253 73 R HN 0.785 nan 8.270 nan 0.000 0.505 74 N N 0.898 119.563 118.700 -0.058 0.000 2.703 74 N HA 0.166 4.910 4.740 0.006 0.000 0.283 74 N C 0.115 175.658 175.510 0.055 0.000 1.851 74 N CA -0.014 53.038 53.050 0.002 0.000 0.826 74 N CB 0.090 38.573 38.487 -0.007 0.000 1.239 74 N HN 0.524 nan 8.380 nan 0.000 0.495 75 L N -0.678 120.595 121.223 0.083 0.000 2.376 75 L HA 0.032 4.376 4.340 0.006 0.000 0.219 75 L C 1.295 178.313 176.870 0.247 0.000 1.133 75 L CA 0.670 55.599 54.840 0.147 0.000 0.816 75 L CB -0.042 42.064 42.059 0.079 0.000 0.933 75 L HN 0.443 nan 8.230 nan 0.000 0.449 76 c N -0.053 118.716 118.600 0.282 0.000 2.697 76 c HA 0.124 4.697 4.570 0.006 0.000 0.267 76 c C 0.958 175.113 174.090 0.109 0.000 1.278 76 c CA -0.652 55.798 56.329 0.202 0.000 1.708 76 c CB -1.390 41.242 42.510 0.203 0.000 1.860 76 c HN 0.595 nan 8.230 nan 0.000 0.589 77 N N 1.815 120.569 118.700 0.090 0.000 2.714 77 N HA -0.185 4.558 4.740 0.006 0.000 0.253 77 N C -0.586 174.942 175.510 0.030 0.000 1.024 77 N CA 1.496 54.575 53.050 0.048 0.000 0.726 77 N CB -1.308 37.204 38.487 0.042 0.000 0.908 77 N HN 0.767 nan 8.380 nan 0.000 0.542 78 I N -4.196 116.389 120.570 0.026 0.000 2.827 78 I HA 0.597 4.770 4.170 0.006 0.000 0.298 78 I C -2.755 173.346 176.117 -0.027 0.000 1.235 78 I CA -2.351 58.950 61.300 0.001 0.000 1.021 78 I CB 2.862 40.865 38.000 0.005 0.000 1.259 78 I HN -0.296 nan 8.210 nan 0.000 0.427 79 P HA 0.121 nan 4.420 nan 0.000 0.268 79 P C 0.597 177.806 177.300 -0.151 0.000 1.204 79 P CA -0.109 62.938 63.100 -0.089 0.000 0.768 79 P CB 1.017 32.675 31.700 -0.070 0.000 0.842 80 c N 1.857 120.285 118.600 -0.286 0.000 2.411 80 c HA -0.145 4.429 4.570 0.006 0.000 0.279 80 c C 2.963 176.787 174.090 -0.443 0.000 1.288 80 c CA 1.803 57.793 56.329 -0.564 0.000 1.764 80 c CB -1.867 39.850 42.510 -1.322 0.000 1.974 80 c HN 0.723 nan 8.230 nan 0.000 0.498 81 S N 1.994 117.532 115.700 -0.270 0.000 2.400 81 S HA -0.157 4.316 4.470 0.006 0.000 0.232 81 S C 1.918 176.493 174.600 -0.041 0.000 1.025 81 S CA 1.450 59.593 58.200 -0.095 0.000 0.993 81 S CB -0.535 62.637 63.200 -0.048 0.000 0.808 81 S HN 0.657 nan 8.310 nan 0.000 0.478 82 A N 1.484 124.271 122.820 -0.054 0.000 2.070 82 A HA 0.205 4.529 4.320 0.006 0.000 0.220 82 A C 2.100 179.680 177.584 -0.006 0.000 1.159 82 A CA 1.087 53.110 52.037 -0.023 0.000 0.656 82 A CB -0.721 18.264 19.000 -0.026 0.000 0.800 82 A HN 0.603 nan 8.150 nan 0.000 0.453 83 L N -0.804 120.417 121.223 -0.003 0.000 2.599 83 L HA 0.118 4.462 4.340 0.006 0.000 0.230 83 L C 1.223 178.144 176.870 0.085 0.000 1.141 83 L CA 0.118 54.983 54.840 0.043 0.000 0.877 83 L CB -0.051 42.054 42.059 0.076 0.000 1.009 83 L HN 0.356 nan 8.230 nan 0.000 0.447 84 L N -1.870 119.402 121.223 0.081 0.000 2.693 84 L HA 0.172 4.515 4.340 0.006 0.000 0.235 84 L C 1.235 178.151 176.870 0.076 0.000 1.127 84 L CA -0.140 54.761 54.840 0.102 0.000 0.914 84 L CB 0.332 42.465 42.059 0.123 0.000 1.193 84 L HN 0.058 nan 8.230 nan 0.000 0.502 85 S N 0.118 115.851 115.700 0.055 0.000 2.579 85 S HA -0.009 4.465 4.470 0.006 0.000 0.275 85 S C 1.590 176.232 174.600 0.071 0.000 1.345 85 S CA 0.264 58.492 58.200 0.047 0.000 1.031 85 S CB 1.117 64.334 63.200 0.028 0.000 0.892 85 S HN 0.412 nan 8.310 nan 0.000 0.529 86 S N 2.066 117.801 115.700 0.059 0.000 2.419 86 S HA -0.093 4.381 4.470 0.006 0.000 0.233 86 S C 0.570 175.242 174.600 0.119 0.000 1.016 86 S CA 0.760 59.002 58.200 0.070 0.000 0.974 86 S CB -0.354 62.848 63.200 0.003 0.000 0.786 86 S HN 0.815 nan 8.310 nan 0.000 0.492 87 D N 1.806 122.250 120.400 0.074 0.000 2.295 87 D HA 0.154 4.798 4.640 0.006 0.000 0.248 87 D C 1.124 177.418 176.300 -0.011 0.000 1.154 87 D CA -0.416 53.620 54.000 0.060 0.000 0.857 87 D CB 1.004 41.831 40.800 0.045 0.000 1.117 87 D HN 0.500 nan 8.370 nan 0.000 0.468 88 I N 1.120 121.625 120.570 -0.108 0.000 3.564 88 I HA -0.039 4.135 4.170 0.006 0.000 0.294 88 I C 1.283 177.182 176.117 -0.362 0.000 1.289 88 I CA -0.160 60.992 61.300 -0.248 0.000 1.325 88 I CB -0.132 37.649 38.000 -0.365 0.000 1.039 88 I HN 0.107 nan 8.210 nan 0.000 0.474 89 T N 1.983 116.337 114.554 -0.334 0.000 2.635 89 T HA -0.235 4.118 4.350 0.006 0.000 0.267 89 T C 2.154 176.766 174.700 -0.147 0.000 1.040 89 T CA 2.196 64.158 62.100 -0.230 0.000 1.156 89 T CB -0.316 68.541 68.868 -0.018 0.000 0.863 89 T HN 0.652 nan 8.240 nan 0.000 0.430 90 A N 1.089 123.852 122.820 -0.095 0.000 1.902 90 A HA -0.087 4.236 4.320 0.006 0.000 0.217 90 A C 2.644 180.180 177.584 -0.079 0.000 1.181 90 A CA 1.984 53.982 52.037 -0.065 0.000 0.623 90 A CB -0.890 18.090 19.000 -0.033 0.000 0.818 90 A HN 0.437 nan 8.150 nan 0.000 0.443 91 S N -0.512 115.131 115.700 -0.095 0.000 2.368 91 S HA -0.127 4.347 4.470 0.006 0.000 0.225 91 S C 1.917 176.421 174.600 -0.160 0.000 1.030 91 S CA 1.422 59.569 58.200 -0.089 0.000 0.999 91 S CB -0.430 62.721 63.200 -0.080 0.000 0.844 91 S HN 0.351 nan 8.310 nan 0.000 0.459 92 V N 2.895 122.659 119.914 -0.249 0.000 2.295 92 V HA -0.180 3.943 4.120 0.006 0.000 0.246 92 V C 2.134 178.043 176.094 -0.308 0.000 1.049 92 V CA 1.649 63.744 62.300 -0.341 0.000 1.024 92 V CB -0.815 30.782 31.823 -0.376 0.000 0.648 92 V HN 0.414 nan 8.190 nan 0.000 0.447 93 N N -0.554 118.020 118.700 -0.211 0.000 2.120 93 N HA -0.184 4.560 4.740 0.006 0.000 0.188 93 N C 1.847 177.267 175.510 -0.150 0.000 1.024 93 N CA 1.788 54.736 53.050 -0.170 0.000 0.852 93 N CB -0.903 37.529 38.487 -0.092 0.000 1.003 93 N HN 0.570 nan 8.380 nan 0.000 0.424 94 c N 0.863 119.395 118.600 -0.114 0.000 2.466 94 c HA 0.177 4.751 4.570 0.006 0.000 0.278 94 c C 2.756 176.745 174.090 -0.170 0.000 1.288 94 c CA 0.899 57.172 56.329 -0.094 0.000 1.722 94 c CB -1.232 41.261 42.510 -0.028 0.000 2.017 94 c HN 0.467 nan 8.230 nan 0.000 0.488 95 A N 0.445 123.191 122.820 -0.122 0.000 1.940 95 A HA -0.225 4.098 4.320 0.006 0.000 0.219 95 A C 2.183 179.729 177.584 -0.064 0.000 1.176 95 A CA 2.001 54.047 52.037 0.015 0.000 0.631 95 A CB -0.612 18.365 19.000 -0.039 0.000 0.814 95 A HN 0.774 nan 8.150 nan 0.000 0.446 96 K N -0.508 119.707 120.400 -0.308 0.000 2.097 96 K HA -0.176 4.147 4.320 0.006 0.000 0.206 96 K C 2.207 178.773 176.600 -0.055 0.000 1.049 96 K CA 1.691 57.737 56.287 -0.403 0.000 0.933 96 K CB -0.137 31.919 32.500 -0.739 0.000 0.717 96 K HN 0.556 nan 8.250 nan 0.000 0.442 97 K N 1.298 121.637 120.400 -0.100 0.000 2.057 97 K HA -0.102 4.222 4.320 0.006 0.000 0.206 97 K C 1.993 178.479 176.600 -0.190 0.000 1.050 97 K CA 1.097 57.350 56.287 -0.056 0.000 0.935 97 K CB -0.030 32.465 32.500 -0.009 0.000 0.715 97 K HN 0.022 nan 8.250 nan 0.000 0.439 98 I N 0.493 120.763 120.570 -0.500 0.000 2.163 98 I HA -0.251 3.923 4.170 0.006 0.000 0.243 98 I C 2.256 178.206 176.117 -0.278 0.000 1.085 98 I CA 0.959 61.784 61.300 -0.793 0.000 1.347 98 I CB -0.218 37.084 38.000 -1.164 0.000 1.044 98 I HN 0.056 nan 8.210 nan 0.000 0.408 99 V N -0.142 119.791 119.914 0.031 0.000 3.141 99 V HA -0.143 3.980 4.120 0.006 0.000 0.265 99 V C 1.965 178.159 176.094 0.168 0.000 1.126 99 V CA 1.764 64.172 62.300 0.181 0.000 1.141 99 V CB -0.134 31.961 31.823 0.454 0.000 0.743 99 V HN 0.364 nan 8.190 nan 0.000 0.492 100 S N -0.597 115.191 115.700 0.148 0.000 2.575 100 S HA -0.005 4.468 4.470 0.006 0.000 0.215 100 S C 1.340 175.988 174.600 0.081 0.000 0.966 100 S CA 0.587 58.868 58.200 0.136 0.000 0.911 100 S CB 0.007 63.306 63.200 0.166 0.000 0.780 100 S HN 0.726 nan 8.310 nan 0.000 0.514 101 D N 0.859 121.291 120.400 0.053 0.000 2.347 101 D HA 0.130 4.773 4.640 0.006 0.000 0.215 101 D C 1.469 177.786 176.300 0.027 0.000 0.976 101 D CA 1.107 55.142 54.000 0.059 0.000 0.884 101 D CB -0.004 40.854 40.800 0.097 0.000 0.915 101 D HN 0.438 nan 8.370 nan 0.000 0.526 102 G N -0.378 108.439 108.800 0.028 0.000 2.797 102 G HA2 -0.201 3.762 3.960 0.006 0.000 0.195 102 G HA3 -0.201 3.762 3.960 0.006 0.000 0.195 102 G C 0.819 175.737 174.900 0.030 0.000 1.026 102 G CA -0.108 45.007 45.100 0.023 0.000 0.759 102 G HN 0.208 nan 8.290 nan 0.000 0.475 103 N N 1.791 120.502 118.700 0.018 0.000 2.214 103 N HA 0.389 5.132 4.740 0.006 0.000 0.214 103 N C 1.477 177.012 175.510 0.042 0.000 1.132 103 N CA 1.284 54.352 53.050 0.032 0.000 0.856 103 N CB 1.109 39.604 38.487 0.013 0.000 1.020 103 N HN 1.212 nan 8.380 nan 0.000 0.509 104 G N 1.983 110.812 108.800 0.048 0.000 2.582 104 G HA2 -0.355 3.609 3.960 0.006 0.000 0.288 104 G HA3 -0.355 3.609 3.960 0.006 0.000 0.288 104 G C 0.778 175.544 174.900 -0.223 0.000 1.247 104 G CA 0.357 45.484 45.100 0.046 0.000 0.972 104 G HN 0.263 nan 8.290 nan 0.000 0.557 105 M N 1.631 120.806 119.600 -0.709 0.000 2.618 105 M HA 0.049 4.532 4.480 0.006 0.000 0.240 105 M C 2.029 178.159 176.300 -0.283 0.000 1.123 105 M CA 0.420 55.150 55.300 -0.950 0.000 1.060 105 M CB -0.333 30.729 32.600 -2.563 0.000 1.535 105 M HN 0.481 nan 8.290 nan 0.000 0.507 106 N N 1.196 119.898 118.700 0.002 0.000 2.443 106 N HA -0.107 4.636 4.740 0.006 0.000 0.184 106 N C 1.677 177.255 175.510 0.113 0.000 1.037 106 N CA 1.198 54.397 53.050 0.247 0.000 0.896 106 N CB -0.077 38.541 38.487 0.217 0.000 0.959 106 N HN 0.363 nan 8.380 nan 0.000 0.442 107 A N 0.759 123.543 122.820 -0.060 0.000 1.986 107 A HA -0.140 4.184 4.320 0.006 0.000 0.220 107 A C 0.759 178.172 177.584 -0.286 0.000 1.171 107 A CA 0.737 52.615 52.037 -0.266 0.000 0.640 107 A CB -0.348 18.292 19.000 -0.599 0.000 0.811 107 A HN 0.324 nan 8.150 nan 0.000 0.451 108 W N 0.387 121.684 121.300 -0.004 0.000 2.367 108 W HA 0.378 5.039 4.660 0.002 0.000 0.329 108 W C 0.676 177.277 176.519 0.137 0.000 1.066 108 W CA -0.820 56.558 57.345 0.055 0.000 1.435 108 W CB 0.766 30.235 29.460 0.015 0.000 1.296 108 W HN 0.012 nan 8.180 nan 0.000 0.401 109 V N 3.713 123.771 119.914 0.241 0.000 2.392 109 V HA -0.341 3.782 4.120 0.006 0.000 0.249 109 V C 2.333 178.532 176.094 0.174 0.000 1.059 109 V CA 2.624 65.031 62.300 0.178 0.000 1.051 109 V CB -0.962 30.925 31.823 0.106 0.000 0.658 109 V HN 0.675 nan 8.190 nan 0.000 0.455 110 A N -1.040 121.900 122.820 0.199 0.000 1.933 110 A HA -0.282 4.042 4.320 0.006 0.000 0.218 110 A C 1.942 179.624 177.584 0.164 0.000 1.175 110 A CA 1.898 54.022 52.037 0.145 0.000 0.628 110 A CB -0.861 18.244 19.000 0.175 0.000 0.814 110 A HN 0.757 nan 8.150 nan 0.000 0.444 111 W N 0.606 121.957 121.300 0.086 0.000 2.355 111 W HA -0.184 4.479 4.660 0.006 0.000 0.309 111 W C 2.413 178.946 176.519 0.024 0.000 1.206 111 W CA 2.058 59.416 57.345 0.022 0.000 1.284 111 W CB -0.192 29.240 29.460 -0.047 0.000 1.145 111 W HN 0.298 nan 8.180 nan 0.000 0.502 112 R N 0.244 120.843 120.500 0.166 0.000 2.081 112 R HA -0.185 4.159 4.340 0.006 0.000 0.235 112 R C 1.775 177.950 176.300 -0.208 0.000 1.131 112 R CA 1.952 57.997 56.100 -0.092 0.000 0.960 112 R CB -0.611 29.776 30.300 0.146 0.000 0.856 112 R HN 0.156 nan 8.270 nan 0.000 0.436 113 N N 0.021 118.655 118.700 -0.111 0.000 2.416 113 N HA -0.043 4.700 4.740 0.006 0.000 0.177 113 N C 1.004 176.398 175.510 -0.193 0.000 1.036 113 N CA 0.948 53.920 53.050 -0.128 0.000 0.901 113 N CB 0.228 38.666 38.487 -0.080 0.000 0.976 113 N HN 0.326 nan 8.380 nan 0.000 0.444 114 R N -1.765 118.595 120.500 -0.233 0.000 2.513 114 R HA 0.322 4.666 4.340 0.006 0.000 0.245 114 R C 1.023 177.225 176.300 -0.163 0.000 0.908 114 R CA 0.069 55.999 56.100 -0.283 0.000 1.023 114 R CB 0.502 30.463 30.300 -0.565 0.000 1.338 114 R HN 0.120 nan 8.270 nan 0.000 0.575 115 c N 0.580 119.009 118.600 -0.286 0.000 2.553 115 c HA 0.192 4.765 4.570 0.006 0.000 0.447 115 c C 0.985 174.753 174.090 -0.536 0.000 1.351 115 c CA -0.497 55.654 56.329 -0.296 0.000 2.354 115 c CB 0.140 42.463 42.510 -0.312 0.000 2.905 115 c HN 0.260 nan 8.230 nan 0.000 0.554 116 K N 1.270 121.023 120.400 -1.077 0.000 2.491 116 K HA 0.301 4.624 4.320 0.006 0.000 0.279 116 K C 1.199 177.575 176.600 -0.374 0.000 1.026 116 K CA 1.315 57.012 56.287 -0.984 0.000 1.070 116 K CB -0.165 31.604 32.500 -1.219 0.000 0.887 116 K HN 0.641 nan 8.250 nan 0.000 0.481 117 G N 2.416 111.109 108.800 -0.178 0.000 2.234 117 G HA2 -0.333 3.631 3.960 0.006 0.000 0.260 117 G HA3 -0.333 3.631 3.960 0.006 0.000 0.260 117 G C 0.289 175.167 174.900 -0.037 0.000 0.987 117 G CA 0.693 45.748 45.100 -0.074 0.000 0.625 117 G HN 0.882 nan 8.290 nan 0.000 0.532 118 T N -1.723 112.810 114.554 -0.035 0.000 2.810 118 T HA 0.495 4.848 4.350 0.006 0.000 0.277 118 T C 0.171 174.910 174.700 0.065 0.000 0.973 118 T CA 0.423 62.535 62.100 0.020 0.000 0.949 118 T CB 1.632 70.533 68.868 0.055 0.000 1.075 118 T HN 0.162 nan 8.240 nan 0.000 0.537 119 D N 0.966 121.407 120.400 0.068 0.000 2.545 119 D HA 0.101 4.745 4.640 0.006 0.000 0.227 119 D C 1.536 177.911 176.300 0.124 0.000 1.150 119 D CA -0.407 53.634 54.000 0.067 0.000 1.046 119 D CB -0.552 40.261 40.800 0.022 0.000 1.098 119 D HN 0.505 nan 8.370 nan 0.000 0.502 120 V N 0.922 120.953 119.914 0.194 0.000 2.913 120 V HA -0.144 3.980 4.120 0.006 0.000 0.260 120 V C 2.036 178.319 176.094 0.315 0.000 1.098 120 V CA 0.913 63.427 62.300 0.357 0.000 1.121 120 V CB -0.444 31.568 31.823 0.315 0.000 0.714 120 V HN 0.390 nan 8.190 nan 0.000 0.487 121 Q N 1.330 121.232 119.800 0.170 0.000 2.226 121 Q HA -0.163 4.181 4.340 0.006 0.000 0.204 121 Q C 2.212 178.259 176.000 0.078 0.000 0.975 121 Q CA 1.996 57.875 55.803 0.126 0.000 0.866 121 Q CB -0.368 28.417 28.738 0.079 0.000 0.915 121 Q HN 0.747 nan 8.270 nan 0.000 0.440 122 A N -0.347 122.468 122.820 -0.007 0.000 2.032 122 A HA -0.192 4.132 4.320 0.006 0.000 0.221 122 A C 1.649 179.108 177.584 -0.209 0.000 1.165 122 A CA 1.283 53.225 52.037 -0.158 0.000 0.645 122 A CB -1.201 17.621 19.000 -0.295 0.000 0.807 122 A HN 0.576 nan 8.150 nan 0.000 0.453 123 W N 0.019 121.353 121.300 0.057 0.000 2.465 123 W HA 0.032 4.696 4.660 0.007 0.000 0.268 123 W C 1.733 178.280 176.519 0.046 0.000 1.242 123 W CA 0.959 58.342 57.345 0.063 0.000 1.248 123 W CB -0.135 29.372 29.460 0.077 0.000 1.118 123 W HN 0.524 nan 8.180 nan 0.000 0.587 124 I N -2.245 118.450 120.570 0.208 0.000 4.025 124 I HA 0.335 4.509 4.170 0.006 0.000 0.336 124 I C 0.973 177.132 176.117 0.069 0.000 1.390 124 I CA -0.600 60.779 61.300 0.132 0.000 1.099 124 I CB -0.326 37.749 38.000 0.125 0.000 1.049 124 I HN -0.332 nan 8.210 nan 0.000 0.394 125 R N 2.232 122.755 120.500 0.038 0.000 2.538 125 R HA 0.258 4.601 4.340 0.006 0.000 0.282 125 R C 1.352 177.658 176.300 0.009 0.000 1.009 125 R CA 1.589 57.694 56.100 0.008 0.000 1.063 125 R CB 0.237 30.520 30.300 -0.028 0.000 0.945 125 R HN 0.601 nan 8.270 nan 0.000 0.414 126 G N 2.649 111.455 108.800 0.011 0.000 2.205 126 G HA2 -0.319 3.644 3.960 0.006 0.000 0.261 126 G HA3 -0.319 3.644 3.960 0.006 0.000 0.261 126 G C 0.086 174.996 174.900 0.016 0.000 0.980 126 G CA 0.176 45.282 45.100 0.010 0.000 0.632 126 G HN 0.680 nan 8.290 nan 0.000 0.533 127 c N 0.997 119.611 118.600 0.023 0.000 2.527 127 c HA 0.588 5.161 4.570 0.006 0.000 0.396 127 c C 1.236 175.338 174.090 0.020 0.000 1.289 127 c CA -0.683 55.660 56.329 0.024 0.000 2.047 127 c CB 0.685 43.214 42.510 0.031 0.000 2.568 127 c HN 0.556 nan 8.230 nan 0.000 0.573 128 R N 2.826 123.335 120.500 0.016 0.000 2.291 128 R HA 0.514 4.857 4.340 0.006 0.000 0.333 128 R C -0.784 175.524 176.300 0.014 0.000 1.082 128 R CA 0.106 56.214 56.100 0.013 0.000 0.948 128 R CB -0.078 30.228 30.300 0.010 0.000 1.009 128 R HN 0.718 nan 8.270 nan 0.000 0.460 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.343 4.340 0.006 0.000 0.249 129 L CA 0.000 54.849 54.840 0.014 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502