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 1eyg_1_D DATA FIRST_RESID 4001 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW RDKAXXXMKE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSGQDRYTTE DATA SEQUENCE VVVNVGGTMQ MLGGR 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 4001 A HA 0.000 nan 4.320 nan 0.000 0.244 4001 A C 0.000 177.582 177.584 -0.003 0.000 1.274 4001 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 4001 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 4002 S N 0.566 116.265 115.700 -0.002 0.000 2.327 4002 S HA 0.288 4.756 4.470 -0.003 0.000 0.157 4002 S C 0.642 175.242 174.600 -0.001 0.000 1.227 4002 S CA 0.017 58.217 58.200 -0.001 0.000 1.907 4002 S CB -0.225 62.974 63.200 -0.001 0.000 0.563 4002 S HN 0.670 nan 8.310 nan 0.000 0.377 4003 R N 1.890 122.390 120.500 -0.000 0.000 2.884 4003 R HA -0.139 4.199 4.340 -0.003 0.000 0.251 4003 R C 0.496 176.797 176.300 0.000 0.000 0.870 4003 R CA 0.429 56.529 56.100 0.000 0.000 0.647 4003 R CB -2.538 27.762 30.300 0.001 0.000 1.415 4003 R HN 0.917 nan 8.270 nan 0.000 0.513 4004 G N -1.344 107.456 108.800 0.000 0.000 2.796 4004 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.571 4004 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.571 4004 G C -0.539 174.361 174.900 0.001 0.000 1.370 4004 G CA -0.506 44.594 45.100 0.001 0.000 0.856 4004 G HN 0.424 nan 8.290 nan 0.000 0.538 4005 V N 0.748 120.663 119.914 0.001 0.000 2.656 4005 V HA 0.703 4.821 4.120 -0.003 0.000 0.307 4005 V C -0.223 175.872 176.094 0.002 0.000 1.051 4005 V CA -0.779 61.522 62.300 0.001 0.000 0.893 4005 V CB 2.072 33.896 31.823 0.002 0.000 0.999 4005 V HN 1.014 nan 8.190 nan 0.000 0.426 4006 N N 3.641 122.341 118.700 0.001 0.000 2.623 4006 N HA 0.383 5.120 4.740 -0.003 0.000 0.256 4006 N C -1.063 174.447 175.510 -0.001 0.000 1.045 4006 N CA -0.385 52.666 53.050 0.002 0.000 0.863 4006 N CB 1.189 39.678 38.487 0.004 0.000 1.182 4006 N HN 0.806 nan 8.380 nan 0.000 0.523 4007 K N 2.169 122.568 120.400 -0.002 0.000 2.482 4007 K HA 0.550 4.868 4.320 -0.003 0.000 0.251 4007 K C -1.683 174.906 176.600 -0.019 0.000 0.936 4007 K CA -0.800 55.482 56.287 -0.008 0.000 0.791 4007 K CB 1.832 34.330 32.500 -0.002 0.000 1.213 4007 K HN 0.164 nan 8.250 nan 0.000 0.428 4008 V N 4.649 124.541 119.914 -0.036 0.000 2.638 4008 V HA 0.643 4.761 4.120 -0.003 0.000 0.306 4008 V C -1.580 174.446 176.094 -0.114 0.000 1.052 4008 V CA -0.618 61.642 62.300 -0.065 0.000 0.885 4008 V CB 1.428 33.214 31.823 -0.062 0.000 0.999 4008 V HN 0.734 nan 8.190 nan 0.000 0.424 4009 I N 6.871 127.359 120.570 -0.138 0.000 2.436 4009 I HA 0.630 4.798 4.170 -0.003 0.000 0.289 4009 I C -0.442 175.519 176.117 -0.261 0.000 1.010 4009 I CA -0.166 60.999 61.300 -0.225 0.000 1.098 4009 I CB 1.848 39.781 38.000 -0.112 0.000 1.266 4009 I HN 0.590 nan 8.210 nan 0.000 0.434 4010 L N 6.315 127.310 121.223 -0.381 0.000 2.370 4010 L HA 0.786 5.124 4.340 -0.003 0.000 0.266 4010 L C -1.116 175.582 176.870 -0.287 0.000 1.002 4010 L CA -1.035 53.610 54.840 -0.324 0.000 0.818 4010 L CB 2.336 44.175 42.059 -0.366 0.000 1.325 4010 L HN 0.143 nan 8.230 nan 0.000 0.418 4011 V N 1.075 120.898 119.914 -0.151 0.000 2.524 4011 V HA 0.917 5.035 4.120 -0.003 0.000 0.297 4011 V C 0.003 176.067 176.094 -0.049 0.000 1.035 4011 V CA -0.224 62.046 62.300 -0.050 0.000 0.867 4011 V CB 1.474 33.317 31.823 0.032 0.000 1.004 4011 V HN 0.976 nan 8.190 nan 0.000 0.426 4012 G N 3.944 112.724 108.800 -0.034 0.000 2.488 4012 G HA2 0.475 4.433 3.960 -0.003 0.000 0.301 4012 G HA3 0.475 4.433 3.960 -0.003 0.000 0.301 4012 G C -1.813 173.078 174.900 -0.016 0.000 1.339 4012 G CA -0.891 44.187 45.100 -0.038 0.000 0.803 4012 G HN 0.599 nan 8.290 nan 0.000 0.482 4013 N N -0.466 118.217 118.700 -0.029 0.000 2.405 4013 N HA 0.576 5.314 4.740 -0.003 0.000 0.299 4013 N C -0.170 175.372 175.510 0.055 0.000 1.075 4013 N CA -0.730 52.326 53.050 0.010 0.000 0.884 4013 N CB 2.294 40.783 38.487 0.005 0.000 1.194 4013 N HN 0.380 nan 8.380 nan 0.000 0.491 4014 L N 1.047 122.324 121.223 0.090 0.000 2.453 4014 L HA 0.144 4.481 4.340 -0.003 0.000 0.272 4014 L C 1.709 178.713 176.870 0.223 0.000 1.182 4014 L CA -0.095 54.831 54.840 0.142 0.000 0.858 4014 L CB 0.395 42.514 42.059 0.101 0.000 1.120 4014 L HN 0.857 nan 8.230 nan 0.000 0.474 4015 G N 1.706 110.712 108.800 0.345 0.000 2.395 4015 G HA2 0.128 4.086 3.960 -0.003 0.000 0.214 4015 G HA3 0.128 4.086 3.960 -0.003 0.000 0.214 4015 G C 0.429 175.404 174.900 0.125 0.000 1.177 4015 G CA 1.106 46.418 45.100 0.353 0.000 0.794 4015 G HN 0.677 nan 8.290 nan 0.000 0.532 4016 Q N -0.257 119.592 119.800 0.080 0.000 2.668 4016 Q HA 0.597 4.935 4.340 -0.003 0.000 0.298 4016 Q C -1.294 174.728 176.000 0.037 0.000 1.071 4016 Q CA -0.624 55.199 55.803 0.034 0.000 0.789 4016 Q CB 0.291 29.026 28.738 -0.005 0.000 1.497 4016 Q HN 0.226 nan 8.270 nan 0.000 0.460 4017 D N 1.266 121.677 120.400 0.019 0.000 2.382 4017 D HA 0.386 5.024 4.640 -0.003 0.000 0.240 4017 D C -2.249 174.056 176.300 0.007 0.000 1.146 4017 D CA -1.227 52.782 54.000 0.016 0.000 0.897 4017 D CB 0.807 41.610 40.800 0.005 0.000 1.197 4017 D HN 0.308 nan 8.370 nan 0.000 0.432 4018 P HA 0.004 nan 4.420 nan 0.000 0.262 4018 P C -0.528 176.753 177.300 -0.031 0.000 1.182 4018 P CA 0.263 63.358 63.100 -0.008 0.000 0.761 4018 P CB 0.424 32.121 31.700 -0.004 0.000 0.795 4019 E N 3.035 123.206 120.200 -0.048 0.000 1.998 4019 E HA 0.157 4.505 4.350 -0.003 0.000 0.257 4019 E C -0.323 176.209 176.600 -0.113 0.000 1.038 4019 E CA -0.436 55.923 56.400 -0.067 0.000 0.869 4019 E CB 0.198 29.860 29.700 -0.063 0.000 1.135 4019 E HN 0.115 nan 8.360 nan 0.000 0.430 4020 V N 3.616 123.450 119.914 -0.133 0.000 2.555 4020 V HA 0.249 4.367 4.120 -0.003 0.000 0.286 4020 V C 0.785 176.667 176.094 -0.354 0.000 1.044 4020 V CA -0.037 62.115 62.300 -0.247 0.000 1.026 4020 V CB 0.572 32.242 31.823 -0.254 0.000 0.981 4020 V HN 0.418 nan 8.190 nan 0.000 0.480 4021 R N 2.992 123.197 120.500 -0.492 0.000 2.888 4021 R HA 0.654 4.991 4.340 -0.003 0.000 0.264 4021 R C -1.854 173.994 176.300 -0.752 0.000 1.045 4021 R CA -0.904 54.919 56.100 -0.462 0.000 0.962 4021 R CB 1.921 32.093 30.300 -0.213 0.000 1.210 4021 R HN 0.575 nan 8.270 nan 0.000 0.479 4022 Y N 0.558 120.830 120.300 -0.047 0.000 2.341 4022 Y HA 0.403 4.951 4.550 -0.004 0.000 0.338 4022 Y C 0.365 176.246 175.900 -0.031 0.000 0.965 4022 Y CA -0.864 57.216 58.100 -0.034 0.000 1.108 4022 Y CB 1.494 39.942 38.460 -0.021 0.000 1.180 4022 Y HN 0.265 nan 8.280 nan 0.000 0.458 4023 M N 5.037 124.677 119.600 0.065 0.000 2.250 4023 M HA 0.422 4.900 4.480 -0.003 0.000 0.344 4023 M C -2.544 173.802 176.300 0.077 0.000 1.150 4023 M CA -1.593 53.734 55.300 0.046 0.000 1.147 4023 M CB 1.244 33.864 32.600 0.034 0.000 1.498 4023 M HN 0.358 nan 8.290 nan 0.000 0.461 4024 P HA 0.107 nan 4.420 nan 0.000 0.262 4024 P C -0.726 176.606 177.300 0.053 0.000 1.182 4024 P CA 1.216 64.347 63.100 0.050 0.000 0.761 4024 P CB -0.064 31.658 31.700 0.036 0.000 0.795 4025 N N 1.616 120.346 118.700 0.049 0.000 2.917 4025 N HA 0.176 4.914 4.740 -0.003 0.000 0.252 4025 N C 0.480 176.027 175.510 0.060 0.000 1.097 4025 N CA 0.661 53.738 53.050 0.046 0.000 0.669 4025 N CB -2.131 36.381 38.487 0.041 0.000 0.957 4025 N HN 1.067 nan 8.380 nan 0.000 0.566 4026 G N -1.486 107.355 108.800 0.069 0.000 2.738 4026 G HA2 0.319 4.277 3.960 -0.003 0.000 0.262 4026 G HA3 0.319 4.277 3.960 -0.003 0.000 0.262 4026 G C 1.707 176.679 174.900 0.120 0.000 1.032 4026 G CA 0.872 46.025 45.100 0.088 0.000 1.278 4026 G HN 2.253 nan 8.290 nan 0.000 0.537 4027 G N 1.546 110.460 108.800 0.189 0.000 2.248 4027 G HA2 0.457 4.414 3.960 -0.003 0.000 0.168 4027 G HA3 0.457 4.414 3.960 -0.003 0.000 0.168 4027 G C 1.260 176.197 174.900 0.062 0.000 1.581 4027 G CA 2.496 47.706 45.100 0.183 0.000 0.954 4027 G HN 2.722 nan 8.290 nan 0.000 0.385 4028 A N -3.030 119.759 122.820 -0.052 0.000 2.171 4028 A HA 0.187 4.505 4.320 -0.003 0.000 0.261 4028 A C -0.334 177.160 177.584 -0.149 0.000 1.376 4028 A CA 0.363 52.347 52.037 -0.088 0.000 0.712 4028 A CB -1.542 17.477 19.000 0.031 0.000 1.171 4028 A HN 1.720 nan 8.150 nan 0.000 0.312 4029 V N 1.082 120.824 119.914 -0.287 0.000 2.671 4029 V HA 0.685 4.803 4.120 -0.003 0.000 0.292 4029 V C 0.227 176.117 176.094 -0.340 0.000 1.115 4029 V CA -0.105 61.957 62.300 -0.397 0.000 0.918 4029 V CB 1.715 33.266 31.823 -0.453 0.000 1.036 4029 V HN 2.138 nan 8.190 nan 0.000 0.445 4030 A N 3.970 126.625 122.820 -0.274 0.000 2.303 4030 A HA 0.826 5.144 4.320 -0.003 0.000 0.320 4030 A C -0.417 177.073 177.584 -0.155 0.000 1.192 4030 A CA -0.573 51.352 52.037 -0.187 0.000 0.821 4030 A CB 0.670 19.603 19.000 -0.112 0.000 1.188 4030 A HN 0.812 nan 8.150 nan 0.000 0.492 4031 N N 1.527 120.150 118.700 -0.129 0.000 2.439 4031 N HA 0.552 5.290 4.740 -0.003 0.000 0.249 4031 N C -0.421 175.069 175.510 -0.034 0.000 1.003 4031 N CA -0.219 52.780 53.050 -0.084 0.000 0.942 4031 N CB 1.072 39.507 38.487 -0.087 0.000 1.115 4031 N HN 0.711 nan 8.380 nan 0.000 0.505 4032 I N -1.426 119.144 120.570 0.000 0.000 2.797 4032 I HA 0.737 4.905 4.170 -0.003 0.000 0.307 4032 I C -0.202 175.960 176.117 0.074 0.000 1.033 4032 I CA -0.964 60.357 61.300 0.035 0.000 1.071 4032 I CB 2.295 40.321 38.000 0.043 0.000 1.255 4032 I HN 0.294 nan 8.210 nan 0.000 0.445 4033 T N 3.046 117.671 114.554 0.117 0.000 2.890 4033 T HA 0.652 5.000 4.350 -0.003 0.000 0.295 4033 T C -0.889 173.981 174.700 0.284 0.000 0.993 4033 T CA -0.574 61.642 62.100 0.194 0.000 0.979 4033 T CB 0.979 69.950 68.868 0.172 0.000 0.967 4033 T HN 0.621 nan 8.240 nan 0.000 0.441 4034 L N 3.066 124.451 121.223 0.270 0.000 2.331 4034 L HA 0.842 5.180 4.340 -0.003 0.000 0.275 4034 L C 0.322 177.243 176.870 0.085 0.000 1.022 4034 L CA -1.192 53.761 54.840 0.190 0.000 0.812 4034 L CB 1.826 43.956 42.059 0.118 0.000 1.257 4034 L HN 0.949 nan 8.230 nan 0.000 0.435 4035 A N 1.186 123.863 122.820 -0.237 0.000 2.317 4035 A HA 0.784 5.102 4.320 -0.003 0.000 0.327 4035 A C -0.338 177.050 177.584 -0.327 0.000 1.178 4035 A CA -0.411 51.198 52.037 -0.713 0.000 0.817 4035 A CB 1.246 19.379 19.000 -1.446 0.000 1.189 4035 A HN 0.653 nan 8.150 nan 0.000 0.489 4036 T N -0.912 113.486 114.554 -0.261 0.000 2.886 4036 T HA 0.692 5.040 4.350 -0.003 0.000 0.292 4036 T C -0.244 174.358 174.700 -0.163 0.000 1.012 4036 T CA -0.415 61.625 62.100 -0.100 0.000 0.982 4036 T CB 1.500 70.416 68.868 0.080 0.000 1.018 4036 T HN 0.864 nan 8.240 nan 0.000 0.451 4037 S N 1.228 116.854 115.700 -0.124 0.000 2.718 4037 S HA 0.752 5.220 4.470 -0.003 0.000 0.300 4037 S C -0.993 173.579 174.600 -0.046 0.000 1.117 4037 S CA -0.583 57.551 58.200 -0.109 0.000 1.002 4037 S CB 1.562 64.695 63.200 -0.112 0.000 1.092 4037 S HN 0.954 nan 8.310 nan 0.000 0.542 4038 E N 0.032 120.210 120.200 -0.036 0.000 2.390 4038 E HA 0.588 4.936 4.350 -0.003 0.000 0.277 4038 E C -1.764 174.805 176.600 -0.051 0.000 0.939 4038 E CA -0.498 55.911 56.400 0.016 0.000 0.769 4038 E CB 2.124 31.886 29.700 0.102 0.000 1.251 4038 E HN 0.485 nan 8.360 nan 0.000 0.450 4039 S N 2.652 118.340 115.700 -0.020 0.000 2.595 4039 S HA 0.874 5.342 4.470 -0.003 0.000 0.281 4039 S C -1.757 172.841 174.600 -0.003 0.000 1.117 4039 S CA -0.486 57.610 58.200 -0.173 0.000 0.873 4039 S CB 0.716 63.844 63.200 -0.120 0.000 1.108 4039 S HN 0.560 nan 8.310 nan 0.000 0.477 4040 W N -0.568 120.731 121.300 -0.001 0.000 2.791 4040 W HA 0.682 5.339 4.660 -0.004 0.000 0.419 4040 W C -1.097 175.423 176.519 0.001 0.000 1.082 4040 W CA -0.804 56.541 57.345 -0.000 0.000 1.154 4040 W CB 0.454 29.914 29.460 0.000 0.000 1.472 4040 W HN 0.974 nan 8.180 nan 0.000 0.584 4041 R N 0.010 120.827 120.500 0.528 0.000 2.515 4041 R HA 0.571 4.909 4.340 -0.003 0.000 0.278 4041 R C -0.673 175.803 176.300 0.294 0.000 1.107 4041 R CA 0.288 56.607 56.100 0.366 0.000 0.945 4041 R CB 0.363 30.761 30.300 0.164 0.000 1.219 4041 R HN 1.045 nan 8.270 nan 0.000 0.434 4042 D N 0.237 120.812 120.400 0.292 0.000 2.277 4042 D HA 0.742 5.380 4.640 -0.003 0.000 0.279 4042 D C 0.885 177.238 176.300 0.088 0.000 1.197 4042 D CA 1.095 55.191 54.000 0.161 0.000 1.037 4042 D CB -0.096 40.823 40.800 0.199 0.000 1.128 4042 D HN 2.226 nan 8.370 nan 0.000 0.531 4043 K N -2.226 118.212 120.400 0.063 0.000 5.023 4043 K HA 0.543 4.861 4.320 -0.003 0.000 0.618 4043 K C 0.049 176.663 176.600 0.024 0.000 1.240 4043 K CA 1.113 57.425 56.287 0.041 0.000 1.409 4043 K CB -2.327 30.200 32.500 0.045 0.000 1.928 4043 K HN 2.609 nan 8.250 nan 0.000 0.372 4049 K N 1.640 121.812 120.400 -0.379 0.000 2.165 4049 K HA 0.555 4.873 4.320 -0.003 0.000 0.385 4049 K C -0.502 175.619 176.600 -0.798 0.000 1.630 4049 K CA 0.144 56.036 56.287 -0.658 0.000 1.165 4049 K CB -0.799 31.054 32.500 -1.078 0.000 1.401 4049 K HN 1.386 nan 8.250 nan 0.000 0.471 4050 E N 0.561 120.497 120.200 -0.440 0.000 3.787 4050 E HA 0.313 4.661 4.350 -0.003 0.000 0.418 4050 E C 0.220 176.614 176.600 -0.343 0.000 1.529 4050 E CA 0.553 56.754 56.400 -0.331 0.000 2.366 4050 E CB 0.324 29.916 29.700 -0.180 0.000 1.118 4050 E HN 0.902 nan 8.360 nan 0.000 0.671 4051 Q N -0.259 119.438 119.800 -0.171 0.000 3.580 4051 Q HA -0.000 4.338 4.340 -0.003 0.000 0.137 4051 Q C -1.454 174.515 176.000 -0.052 0.000 0.934 4051 Q CA 0.149 55.908 55.803 -0.073 0.000 1.354 4051 Q CB -0.696 28.038 28.738 -0.006 0.000 1.231 4051 Q HN 0.497 nan 8.270 nan 0.000 0.636 4052 T N 0.969 115.494 114.554 -0.048 0.000 2.929 4052 T HA 0.802 5.150 4.350 -0.003 0.000 0.284 4052 T C -0.412 174.187 174.700 -0.168 0.000 1.014 4052 T CA -0.258 61.752 62.100 -0.150 0.000 1.051 4052 T CB 1.633 70.352 68.868 -0.249 0.000 1.028 4052 T HN 0.558 nan 8.240 nan 0.000 0.485 4053 E N 2.019 122.028 120.200 -0.317 0.000 2.212 4053 E HA 0.538 4.886 4.350 -0.003 0.000 0.268 4053 E C -1.933 174.298 176.600 -0.616 0.000 0.902 4053 E CA -0.755 55.458 56.400 -0.311 0.000 0.779 4053 E CB 1.018 30.564 29.700 -0.255 0.000 1.172 4053 E HN 0.724 nan 8.360 nan 0.000 0.409 4054 W N 2.478 123.580 121.300 -0.330 0.000 2.573 4054 W HA 0.451 5.109 4.660 -0.004 0.000 0.326 4054 W C -0.498 175.774 176.519 -0.412 0.000 1.049 4054 W CA -0.416 56.761 57.345 -0.279 0.000 1.220 4054 W CB 1.327 30.722 29.460 -0.108 0.000 1.373 4054 W HN 0.568 nan 8.180 nan 0.000 0.507 4055 H N 0.631 119.822 119.070 0.201 0.000 2.622 4055 H HA 0.508 5.062 4.556 -0.003 0.000 0.363 4055 H C -0.613 174.797 175.328 0.137 0.000 1.151 4055 H CA -1.193 54.929 56.048 0.124 0.000 1.184 4055 H CB 1.811 31.602 29.762 0.049 0.000 1.643 4055 H HN 0.195 nan 8.280 nan 0.000 0.531 4056 R N 2.449 123.081 120.500 0.220 0.000 2.247 4056 R HA 0.379 4.717 4.340 -0.003 0.000 0.329 4056 R C -1.297 175.077 176.300 0.124 0.000 1.014 4056 R CA -0.469 55.721 56.100 0.149 0.000 0.907 4056 R CB 0.292 30.666 30.300 0.124 0.000 1.146 4056 R HN 0.375 nan 8.270 nan 0.000 0.499 4057 V N 4.169 124.144 119.914 0.102 0.000 2.612 4057 V HA 0.454 4.572 4.120 -0.003 0.000 0.301 4057 V C -0.175 175.949 176.094 0.050 0.000 1.046 4057 V CA -0.774 61.571 62.300 0.074 0.000 0.946 4057 V CB 2.012 33.867 31.823 0.054 0.000 1.003 4057 V HN 0.328 nan 8.190 nan 0.000 0.459 4058 V N 5.219 125.173 119.914 0.066 0.000 2.525 4058 V HA 0.496 4.614 4.120 -0.003 0.000 0.299 4058 V C -0.569 175.570 176.094 0.076 0.000 1.034 4058 V CA -0.435 61.874 62.300 0.015 0.000 0.863 4058 V CB 1.444 33.286 31.823 0.033 0.000 0.999 4058 V HN 0.622 nan 8.190 nan 0.000 0.423 4059 L N 4.853 126.053 121.223 -0.038 0.000 2.352 4059 L HA 0.742 5.080 4.340 -0.003 0.000 0.269 4059 L C -0.573 176.266 176.870 -0.052 0.000 1.034 4059 L CA 0.031 54.921 54.840 0.083 0.000 0.806 4059 L CB 1.197 43.280 42.059 0.040 0.000 1.244 4059 L HN 0.408 nan 8.230 nan 0.000 0.447 4060 F N -0.920 119.027 119.950 -0.005 0.000 2.640 4060 F HA 0.726 5.250 4.527 -0.004 0.000 0.324 4060 F C 1.134 176.934 175.800 -0.000 0.000 1.077 4060 F CA -0.225 57.771 58.000 -0.007 0.000 0.965 4060 F CB 0.924 39.924 39.000 -0.000 0.000 1.351 4060 F HN 0.652 nan 8.300 nan 0.000 0.487 4061 G N 1.702 110.622 108.800 0.201 0.000 2.672 4061 G HA2 -0.440 3.518 3.960 -0.003 0.000 0.356 4061 G HA3 -0.440 3.518 3.960 -0.003 0.000 0.356 4061 G C 1.305 176.257 174.900 0.086 0.000 1.312 4061 G CA 1.331 46.503 45.100 0.121 0.000 0.980 4061 G HN 0.922 nan 8.290 nan 0.000 0.540 4062 K N 0.034 120.482 120.400 0.080 0.000 2.015 4062 K HA -0.146 4.172 4.320 -0.003 0.000 0.220 4062 K C 2.629 179.271 176.600 0.070 0.000 1.055 4062 K CA 2.418 58.746 56.287 0.069 0.000 0.951 4062 K CB -0.682 31.854 32.500 0.059 0.000 0.725 4062 K HN 0.439 nan 8.250 nan 0.000 0.449 4063 L N 1.086 122.353 121.223 0.074 0.000 2.127 4063 L HA -0.170 4.168 4.340 -0.003 0.000 0.211 4063 L C 2.892 179.798 176.870 0.060 0.000 1.089 4063 L CA 1.351 56.234 54.840 0.071 0.000 0.757 4063 L CB -0.704 41.404 42.059 0.081 0.000 0.899 4063 L HN 0.442 nan 8.230 nan 0.000 0.434 4064 A N -0.072 122.776 122.820 0.046 0.000 1.883 4064 A HA -0.269 4.049 4.320 -0.003 0.000 0.217 4064 A C 2.296 179.880 177.584 -0.000 0.000 1.186 4064 A CA 2.104 54.135 52.037 -0.010 0.000 0.624 4064 A CB -0.491 18.473 19.000 -0.060 0.000 0.822 4064 A HN 0.382 nan 8.150 nan 0.000 0.444 4065 E N -0.123 120.094 120.200 0.029 0.000 2.107 4065 E HA -0.102 4.246 4.350 -0.003 0.000 0.191 4065 E C 2.007 178.669 176.600 0.103 0.000 0.982 4065 E CA 1.427 57.856 56.400 0.049 0.000 0.809 4065 E CB -0.448 29.291 29.700 0.066 0.000 0.756 4065 E HN 0.511 nan 8.360 nan 0.000 0.459 4066 V N -0.904 119.089 119.914 0.133 0.000 2.343 4066 V HA -0.187 3.931 4.120 -0.003 0.000 0.247 4066 V C 2.278 178.526 176.094 0.257 0.000 1.051 4066 V CA 1.893 64.335 62.300 0.236 0.000 1.036 4066 V CB -1.350 30.551 31.823 0.130 0.000 0.654 4066 V HN 0.260 nan 8.190 nan 0.000 0.451 4067 A N 0.211 123.111 122.820 0.134 0.000 1.877 4067 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 4067 A C 2.588 180.220 177.584 0.080 0.000 1.186 4067 A CA 2.530 54.629 52.037 0.104 0.000 0.620 4067 A CB -1.285 17.746 19.000 0.052 0.000 0.822 4067 A HN 0.626 nan 8.150 nan 0.000 0.443 4068 S N -0.958 114.766 115.700 0.041 0.000 2.380 4068 S HA -0.233 4.235 4.470 -0.003 0.000 0.229 4068 S C 2.085 176.672 174.600 -0.021 0.000 1.043 4068 S CA 2.424 60.625 58.200 0.002 0.000 1.038 4068 S CB -0.374 62.819 63.200 -0.012 0.000 0.872 4068 S HN 0.839 nan 8.310 nan 0.000 0.456 4069 E N -1.097 119.085 120.200 -0.031 0.000 2.250 4069 E HA 0.075 4.423 4.350 -0.003 0.000 0.192 4069 E C 1.332 177.644 176.600 -0.479 0.000 0.986 4069 E CA 0.982 57.215 56.400 -0.279 0.000 0.849 4069 E CB -0.531 28.929 29.700 -0.400 0.000 0.797 4069 E HN 0.909 nan 8.360 nan 0.000 0.482 4070 Y N -1.886 118.422 120.300 0.014 0.000 2.448 4070 Y HA 0.407 4.956 4.550 -0.001 0.000 0.257 4070 Y C 0.234 176.144 175.900 0.017 0.000 1.089 4070 Y CA -0.972 57.138 58.100 0.016 0.000 1.245 4070 Y CB 0.957 39.427 38.460 0.017 0.000 1.282 4070 Y HN 0.083 nan 8.280 nan 0.000 0.529 4071 L N 1.499 122.811 121.223 0.148 0.000 2.275 4071 L HA 0.759 5.097 4.340 -0.003 0.000 0.288 4071 L C 0.350 177.255 176.870 0.059 0.000 1.046 4071 L CA -0.584 54.315 54.840 0.098 0.000 0.805 4071 L CB 0.597 42.707 42.059 0.085 0.000 1.193 4071 L HN 0.218 nan 8.230 nan 0.000 0.426 4072 R N 2.575 123.108 120.500 0.054 0.000 2.919 4072 R HA 0.507 4.844 4.340 -0.003 0.000 0.260 4072 R C 1.071 177.398 176.300 0.046 0.000 1.067 4072 R CA 0.016 56.139 56.100 0.038 0.000 1.003 4072 R CB 0.347 30.666 30.300 0.031 0.000 1.192 4072 R HN 0.704 nan 8.270 nan 0.000 0.488 4073 K N 0.042 120.467 120.400 0.041 0.000 1.975 4073 K HA -0.241 4.077 4.320 -0.003 0.000 0.233 4073 K C 2.043 178.682 176.600 0.066 0.000 0.991 4073 K CA 3.044 59.363 56.287 0.054 0.000 1.022 4073 K CB -0.843 31.684 32.500 0.045 0.000 0.723 4073 K HN 0.790 nan 8.250 nan 0.000 0.473 4074 G N 0.574 109.409 108.800 0.058 0.000 2.535 4074 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.218 4074 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.218 4074 G C 0.262 175.193 174.900 0.052 0.000 1.122 4074 G CA 0.522 45.657 45.100 0.057 0.000 0.769 4074 G HN 0.359 nan 8.290 nan 0.000 0.549 4075 S N -0.292 115.440 115.700 0.054 0.000 2.571 4075 S HA 0.064 4.532 4.470 -0.003 0.000 0.298 4075 S C 0.283 174.912 174.600 0.048 0.000 1.280 4075 S CA 0.205 58.437 58.200 0.053 0.000 1.052 4075 S CB 0.845 64.082 63.200 0.062 0.000 0.799 4075 S HN 0.607 nan 8.310 nan 0.000 0.501 4076 Q N 2.106 121.932 119.800 0.043 0.000 2.307 4076 Q HA 0.596 4.934 4.340 -0.003 0.000 0.262 4076 Q C -0.803 175.226 176.000 0.048 0.000 0.961 4076 Q CA -0.715 55.110 55.803 0.037 0.000 0.882 4076 Q CB 0.954 29.710 28.738 0.031 0.000 1.264 4076 Q HN 0.578 nan 8.270 nan 0.000 0.446 4077 V N 1.155 121.098 119.914 0.049 0.000 3.102 4077 V HA 0.598 4.716 4.120 -0.003 0.000 0.312 4077 V C -1.609 174.536 176.094 0.084 0.000 1.135 4077 V CA -1.094 61.247 62.300 0.069 0.000 1.022 4077 V CB 1.559 33.416 31.823 0.056 0.000 1.056 4077 V HN 0.822 nan 8.190 nan 0.000 0.436 4078 Y N 2.276 122.571 120.300 -0.008 0.000 2.341 4078 Y HA 0.849 5.398 4.550 -0.001 0.000 0.337 4078 Y C -0.936 174.957 175.900 -0.012 0.000 1.014 4078 Y CA -0.876 57.215 58.100 -0.015 0.000 1.111 4078 Y CB 1.606 40.057 38.460 -0.015 0.000 1.194 4078 Y HN 0.746 nan 8.280 nan 0.000 0.462 4079 I N 5.111 125.235 120.570 -0.744 0.000 2.608 4079 I HA 0.348 4.516 4.170 -0.003 0.000 0.295 4079 I C -1.185 174.521 176.117 -0.685 0.000 1.049 4079 I CA -0.562 60.433 61.300 -0.509 0.000 1.063 4079 I CB 2.274 40.127 38.000 -0.245 0.000 1.248 4079 I HN 0.699 nan 8.210 nan 0.000 0.424 4080 E N 4.285 124.288 120.200 -0.328 0.000 2.283 4080 E HA 0.717 5.065 4.350 -0.003 0.000 0.258 4080 E C -0.951 175.607 176.600 -0.071 0.000 0.893 4080 E CA -0.432 55.859 56.400 -0.181 0.000 0.798 4080 E CB 1.302 31.011 29.700 0.014 0.000 1.242 4080 E HN 0.784 nan 8.360 nan 0.000 0.414 4081 G N 2.880 111.640 108.800 -0.066 0.000 2.947 4081 G HA2 0.381 4.339 3.960 -0.003 0.000 0.293 4081 G HA3 0.381 4.339 3.960 -0.003 0.000 0.293 4081 G C -1.257 173.632 174.900 -0.018 0.000 1.243 4081 G CA -0.587 44.498 45.100 -0.025 0.000 0.802 4081 G HN 0.469 nan 8.290 nan 0.000 0.560 4082 Q N -0.584 119.215 119.800 -0.003 0.000 2.387 4082 Q HA 0.581 4.919 4.340 -0.003 0.000 0.273 4082 Q C -0.947 175.066 176.000 0.020 0.000 1.089 4082 Q CA -0.761 55.044 55.803 0.003 0.000 0.824 4082 Q CB 3.014 31.751 28.738 -0.001 0.000 1.367 4082 Q HN 0.330 nan 8.270 nan 0.000 0.443 4083 L N 1.727 122.964 121.223 0.024 0.000 2.350 4083 L HA 0.504 4.842 4.340 -0.003 0.000 0.275 4083 L C -0.019 176.881 176.870 0.049 0.000 1.099 4083 L CA -0.216 54.649 54.840 0.042 0.000 0.808 4083 L CB 0.747 42.830 42.059 0.040 0.000 1.149 4083 L HN 0.461 nan 8.230 nan 0.000 0.442 4084 R N 1.416 121.958 120.500 0.070 0.000 2.522 4084 R HA 0.370 4.708 4.340 -0.003 0.000 0.283 4084 R C -1.522 174.840 176.300 0.102 0.000 1.074 4084 R CA -0.474 55.673 56.100 0.078 0.000 0.925 4084 R CB 1.956 32.304 30.300 0.080 0.000 1.205 4084 R HN 0.552 nan 8.270 nan 0.000 0.436 4085 T N 4.599 119.219 114.554 0.110 0.000 2.743 4085 T HA 0.366 4.714 4.350 -0.003 0.000 0.292 4085 T C -0.098 174.699 174.700 0.161 0.000 0.972 4085 T CA -0.438 61.752 62.100 0.150 0.000 0.967 4085 T CB 0.720 69.688 68.868 0.167 0.000 0.926 4085 T HN 0.291 nan 8.240 nan 0.000 0.459 4086 R N 2.571 123.164 120.500 0.154 0.000 2.297 4086 R HA 0.357 4.695 4.340 -0.003 0.000 0.308 4086 R C -0.515 175.769 176.300 -0.027 0.000 1.029 4086 R CA -0.871 55.293 56.100 0.107 0.000 0.929 4086 R CB 0.793 31.188 30.300 0.158 0.000 1.046 4086 R HN 0.343 nan 8.270 nan 0.000 0.461 4087 K N 3.618 123.910 120.400 -0.179 0.000 2.227 4087 K HA 0.234 4.552 4.320 -0.003 0.000 0.280 4087 K C -0.844 175.632 176.600 -0.206 0.000 1.041 4087 K CA -0.359 55.572 56.287 -0.593 0.000 0.905 4087 K CB 0.639 32.846 32.500 -0.488 0.000 1.068 4087 K HN 0.412 nan 8.250 nan 0.000 0.470 4088 W N 1.105 122.203 121.300 -0.337 0.000 3.031 4088 W HA 0.477 5.135 4.660 -0.004 0.000 0.337 4088 W C -0.058 176.376 176.519 -0.143 0.000 1.187 4088 W CA -0.887 56.354 57.345 -0.172 0.000 1.166 4088 W CB 0.490 29.883 29.460 -0.111 0.000 1.437 4088 W HN 0.387 nan 8.180 nan 0.000 0.551 4089 T N 1.249 116.067 114.554 0.440 0.000 2.925 4089 T HA 0.063 4.411 4.350 -0.003 0.000 0.245 4089 T C -0.151 174.789 174.700 0.399 0.000 1.025 4089 T CA 1.687 63.952 62.100 0.274 0.000 1.149 4089 T CB -0.562 68.383 68.868 0.128 0.000 0.866 4089 T HN 0.858 nan 8.240 nan 0.000 0.437 4090 D N -0.080 120.592 120.400 0.453 0.000 9.143 4090 D HA -0.217 4.421 4.640 -0.003 0.000 0.348 4090 D C 0.404 176.807 176.300 0.172 0.000 2.867 4090 D CA 0.698 54.903 54.000 0.341 0.000 2.085 4090 D CB -0.464 40.686 40.800 0.583 0.000 1.165 4090 D HN 0.271 nan 8.370 nan 0.000 1.153 4091 Q N -1.082 118.795 119.800 0.130 0.000 2.226 4091 Q HA 0.085 4.423 4.340 -0.003 0.000 0.199 4091 Q C 1.595 177.627 176.000 0.054 0.000 0.945 4091 Q CA 0.884 56.723 55.803 0.059 0.000 0.861 4091 Q CB 0.149 28.913 28.738 0.043 0.000 0.953 4091 Q HN 0.504 nan 8.270 nan 0.000 0.490 4092 S N 0.011 115.746 115.700 0.059 0.000 2.660 4092 S HA 0.078 4.545 4.470 -0.003 0.000 0.228 4092 S C 1.171 175.797 174.600 0.044 0.000 0.966 4092 S CA 0.617 58.844 58.200 0.045 0.000 0.940 4092 S CB 0.050 63.276 63.200 0.042 0.000 0.773 4092 S HN 0.631 nan 8.310 nan 0.000 0.535 4093 G N 1.442 110.276 108.800 0.056 0.000 2.153 4093 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.252 4093 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.252 4093 G C -0.124 174.800 174.900 0.039 0.000 0.994 4093 G CA 0.313 45.443 45.100 0.049 0.000 0.698 4093 G HN 0.587 nan 8.290 nan 0.000 0.521 4094 Q N 0.097 119.922 119.800 0.042 0.000 2.227 4094 Q HA 0.457 4.795 4.340 -0.003 0.000 0.245 4094 Q C -0.747 175.236 176.000 -0.029 0.000 0.926 4094 Q CA -0.789 55.022 55.803 0.013 0.000 0.895 4094 Q CB 0.668 29.414 28.738 0.013 0.000 1.230 4094 Q HN 0.197 nan 8.270 nan 0.000 0.450 4095 D N 2.664 123.029 120.400 -0.059 0.000 2.350 4095 D HA 0.247 4.885 4.640 -0.003 0.000 0.249 4095 D C -0.524 175.607 176.300 -0.282 0.000 1.119 4095 D CA 0.287 54.200 54.000 -0.146 0.000 0.886 4095 D CB 0.645 41.431 40.800 -0.023 0.000 1.195 4095 D HN 0.277 nan 8.370 nan 0.000 0.437 4096 R N 1.941 122.023 120.500 -0.697 0.000 2.725 4096 R HA 0.464 4.802 4.340 -0.003 0.000 0.277 4096 R C -1.154 174.496 176.300 -1.084 0.000 0.987 4096 R CA -0.805 54.678 56.100 -1.027 0.000 0.901 4096 R CB 1.162 30.306 30.300 -1.928 0.000 1.207 4096 R HN 0.407 nan 8.270 nan 0.000 0.463 4097 Y N -0.170 119.715 120.300 -0.693 0.000 2.425 4097 Y HA 0.461 5.008 4.550 -0.004 0.000 0.344 4097 Y C 0.117 175.916 175.900 -0.168 0.000 0.969 4097 Y CA -0.564 57.335 58.100 -0.335 0.000 1.052 4097 Y CB 2.590 40.947 38.460 -0.173 0.000 1.215 4097 Y HN 0.542 nan 8.280 nan 0.000 0.451 4098 T N -1.128 113.539 114.554 0.188 0.000 2.928 4098 T HA 0.565 4.912 4.350 -0.003 0.000 0.296 4098 T C -0.506 174.319 174.700 0.208 0.000 1.000 4098 T CA -1.052 61.202 62.100 0.257 0.000 0.989 4098 T CB 1.232 70.368 68.868 0.446 0.000 1.005 4098 T HN 0.596 nan 8.240 nan 0.000 0.442 4099 T N 0.771 115.425 114.554 0.166 0.000 2.895 4099 T HA 0.828 5.176 4.350 -0.003 0.000 0.283 4099 T C -0.745 174.035 174.700 0.134 0.000 1.014 4099 T CA -0.786 61.397 62.100 0.140 0.000 1.037 4099 T CB 1.463 70.398 68.868 0.113 0.000 1.006 4099 T HN 0.727 nan 8.240 nan 0.000 0.468 4100 E N 0.723 120.997 120.200 0.124 0.000 2.449 4100 E HA 0.567 4.915 4.350 -0.003 0.000 0.278 4100 E C -1.421 175.241 176.600 0.103 0.000 0.992 4100 E CA -1.097 55.375 56.400 0.119 0.000 0.807 4100 E CB 1.570 31.342 29.700 0.120 0.000 1.350 4100 E HN 0.445 nan 8.360 nan 0.000 0.462 4101 V N 1.666 121.637 119.914 0.095 0.000 2.334 4101 V HA 0.284 4.402 4.120 -0.003 0.000 0.267 4101 V C -0.578 175.568 176.094 0.087 0.000 1.040 4101 V CA -0.679 61.660 62.300 0.065 0.000 0.866 4101 V CB 0.832 32.673 31.823 0.029 0.000 1.019 4101 V HN 0.454 nan 8.190 nan 0.000 0.468 4102 V N 6.010 125.984 119.914 0.100 0.000 2.439 4102 V HA 0.310 4.428 4.120 -0.003 0.000 0.282 4102 V C 0.165 176.323 176.094 0.108 0.000 1.039 4102 V CA -0.547 61.852 62.300 0.164 0.000 0.913 4102 V CB 1.861 33.783 31.823 0.165 0.000 0.983 4102 V HN 0.589 nan 8.190 nan 0.000 0.460 4103 V N 5.529 125.539 119.914 0.160 0.000 2.320 4103 V HA 0.457 4.575 4.120 -0.003 0.000 0.265 4103 V C 0.616 176.744 176.094 0.057 0.000 1.048 4103 V CA 0.458 62.815 62.300 0.095 0.000 0.865 4103 V CB -0.117 31.767 31.823 0.101 0.000 1.043 4103 V HN 1.059 nan 8.190 nan 0.000 0.474 4104 N N 3.389 122.065 118.700 -0.040 0.000 3.245 4104 N HA 0.751 5.489 4.740 -0.003 0.000 0.333 4104 N C 1.636 177.103 175.510 -0.071 0.000 1.403 4104 N CA 0.192 53.162 53.050 -0.133 0.000 0.648 4104 N CB -0.242 38.124 38.487 -0.200 0.000 1.572 4104 N HN 0.574 nan 8.380 nan 0.000 0.516 4105 V N 0.051 119.916 119.914 -0.081 0.000 2.282 4105 V HA -0.038 4.080 4.120 -0.003 0.000 0.241 4105 V C 2.295 178.377 176.094 -0.020 0.000 1.005 4105 V CA 3.348 65.620 62.300 -0.047 0.000 1.033 4105 V CB -1.425 30.371 31.823 -0.045 0.000 0.677 4105 V HN 1.209 nan 8.190 nan 0.000 0.494 4106 G N 0.151 108.943 108.800 -0.013 0.000 3.279 4106 G HA2 0.459 4.417 3.960 -0.003 0.000 0.230 4106 G HA3 0.459 4.417 3.960 -0.003 0.000 0.230 4106 G C 0.613 175.522 174.900 0.015 0.000 1.230 4106 G CA 0.944 46.046 45.100 0.003 0.000 0.891 4106 G HN 1.185 nan 8.290 nan 0.000 0.518 4107 G N -0.770 108.038 108.800 0.012 0.000 2.468 4107 G HA2 0.466 4.424 3.960 -0.003 0.000 0.264 4107 G HA3 0.466 4.424 3.960 -0.003 0.000 0.264 4107 G C -0.168 174.764 174.900 0.053 0.000 1.460 4107 G CA 0.552 45.668 45.100 0.026 0.000 1.060 4107 G HN 0.746 nan 8.290 nan 0.000 0.543 4108 T N -1.917 112.676 114.554 0.066 0.000 3.157 4108 T HA 0.354 4.702 4.350 -0.003 0.000 0.379 4108 T C -1.418 173.351 174.700 0.115 0.000 1.810 4108 T CA -0.579 61.581 62.100 0.100 0.000 1.071 4108 T CB 0.724 69.678 68.868 0.143 0.000 1.760 4108 T HN 0.807 nan 8.240 nan 0.000 0.500 4109 M N 3.217 122.887 119.600 0.116 0.000 2.572 4109 M HA 0.636 5.114 4.480 -0.003 0.000 0.299 4109 M C -1.888 174.491 176.300 0.132 0.000 1.205 4109 M CA -0.408 54.960 55.300 0.113 0.000 0.876 4109 M CB 2.190 34.831 32.600 0.069 0.000 1.728 4109 M HN 0.889 nan 8.290 nan 0.000 0.458 4110 Q N 3.401 123.293 119.800 0.152 0.000 2.364 4110 Q HA 0.440 4.778 4.340 -0.003 0.000 0.257 4110 Q C -1.388 174.665 176.000 0.090 0.000 0.956 4110 Q CA -0.434 55.431 55.803 0.103 0.000 0.924 4110 Q CB 2.972 31.766 28.738 0.093 0.000 1.413 4110 Q HN 0.782 nan 8.270 nan 0.000 0.418 4111 M N 3.163 122.788 119.600 0.042 0.000 2.238 4111 M HA 0.354 4.832 4.480 -0.003 0.000 0.347 4111 M C -0.177 176.143 176.300 0.034 0.000 1.173 4111 M CA 0.322 55.647 55.300 0.040 0.000 1.147 4111 M CB 0.282 32.896 32.600 0.022 0.000 1.547 4111 M HN 0.401 nan 8.290 nan 0.000 0.455 4112 L N 0.647 121.894 121.223 0.040 0.000 2.491 4112 L HA 0.612 4.950 4.340 -0.003 0.000 0.264 4112 L C 1.170 178.053 176.870 0.020 0.000 1.053 4112 L CA -0.892 53.965 54.840 0.029 0.000 0.858 4112 L CB 0.787 42.871 42.059 0.041 0.000 1.519 4112 L HN 0.958 nan 8.230 nan 0.000 0.508 4113 G N 0.342 109.151 108.800 0.014 0.000 2.410 4113 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.286 4113 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.286 4113 G C 0.415 175.323 174.900 0.013 0.000 0.884 4113 G CA 0.603 45.710 45.100 0.012 0.000 1.130 4113 G HN 0.958 nan 8.290 nan 0.000 0.492 4114 G N -0.630 108.175 108.800 0.008 0.000 4.829 4114 G HA2 0.744 4.702 3.960 -0.003 0.000 0.320 4114 G HA3 0.744 4.702 3.960 -0.003 0.000 0.320 4114 G C 0.654 175.556 174.900 0.003 0.000 1.445 4114 G CA 0.895 46.000 45.100 0.008 0.000 1.151 4114 G HN 1.105 nan 8.290 nan 0.000 0.572 4115 R N 0.000 120.503 120.500 0.004 0.000 2.786 4115 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 4115 R CA 0.000 56.101 56.100 0.002 0.000 0.921 4115 R CB 0.000 30.303 30.300 0.004 0.000 0.687 4115 R HN 0.000 nan 8.270 nan 0.000 0.535