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_C DATA FIRST_RESID 3001 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW RDKATGEMKE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSGQDRYTTE DATA SEQUENCE VVVNVGGTMQ ML 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 3001 A HA 0.000 nan 4.320 nan 0.000 0.244 3001 A C 0.000 177.588 177.584 0.006 0.000 1.274 3001 A CA 0.000 52.041 52.037 0.007 0.000 0.836 3001 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3002 S N 0.511 116.214 115.700 0.005 0.000 2.618 3002 S HA 0.670 5.139 4.470 -0.001 0.000 0.254 3002 S C 1.241 175.844 174.600 0.006 0.000 1.284 3002 S CA 0.464 58.667 58.200 0.005 0.000 0.975 3002 S CB 0.172 63.375 63.200 0.004 0.000 1.022 3002 S HN 2.370 nan 8.310 nan 0.000 0.571 3003 R N -0.496 120.007 120.500 0.005 0.000 1.669 3003 R HA 0.152 4.492 4.340 -0.001 0.000 0.371 3003 R C 0.912 177.216 176.300 0.006 0.000 1.277 3003 R CA 1.307 57.410 56.100 0.005 0.000 1.232 3003 R CB -2.472 27.832 30.300 0.006 0.000 3.486 3003 R HN 2.473 nan 8.270 nan 0.000 0.481 3004 G N -0.184 108.619 108.800 0.005 0.000 2.625 3004 G HA2 0.136 4.096 3.960 -0.001 0.000 0.311 3004 G HA3 0.136 4.096 3.960 -0.001 0.000 0.311 3004 G C 0.448 175.352 174.900 0.007 0.000 1.324 3004 G CA 0.458 45.561 45.100 0.005 0.000 0.918 3004 G HN 2.140 nan 8.290 nan 0.000 0.556 3005 V N 1.108 121.026 119.914 0.006 0.000 2.680 3005 V HA 0.682 4.801 4.120 -0.001 0.000 0.309 3005 V C -0.153 175.945 176.094 0.007 0.000 1.052 3005 V CA -0.461 61.843 62.300 0.007 0.000 0.908 3005 V CB 2.034 33.861 31.823 0.006 0.000 1.001 3005 V HN 1.062 nan 8.190 nan 0.000 0.431 3006 N N 3.820 122.525 118.700 0.009 0.000 2.519 3006 N HA 0.455 5.195 4.740 -0.001 0.000 0.286 3006 N C -1.299 174.215 175.510 0.006 0.000 1.079 3006 N CA -0.539 52.517 53.050 0.009 0.000 0.878 3006 N CB 1.671 40.167 38.487 0.014 0.000 1.375 3006 N HN 0.818 nan 8.380 nan 0.000 0.514 3007 K N 2.553 122.952 120.400 -0.001 0.000 2.557 3007 K HA 0.500 4.819 4.320 -0.001 0.000 0.257 3007 K C -2.016 174.569 176.600 -0.025 0.000 0.933 3007 K CA -0.753 55.529 56.287 -0.008 0.000 0.820 3007 K CB 1.730 34.229 32.500 -0.001 0.000 1.330 3007 K HN 0.200 nan 8.250 nan 0.000 0.432 3008 V N 4.469 124.355 119.914 -0.047 0.000 2.876 3008 V HA 0.708 4.827 4.120 -0.001 0.000 0.312 3008 V C -1.518 174.498 176.094 -0.129 0.000 1.085 3008 V CA -0.626 61.625 62.300 -0.081 0.000 0.945 3008 V CB 1.667 33.435 31.823 -0.091 0.000 1.017 3008 V HN 0.798 nan 8.190 nan 0.000 0.428 3009 I N 6.047 126.523 120.570 -0.157 0.000 2.466 3009 I HA 0.566 4.736 4.170 -0.001 0.000 0.289 3009 I C -0.850 175.105 176.117 -0.270 0.000 1.026 3009 I CA -0.470 60.688 61.300 -0.238 0.000 1.078 3009 I CB 1.910 39.846 38.000 -0.107 0.000 1.249 3009 I HN 0.528 nan 8.210 nan 0.000 0.429 3010 L N 6.386 127.376 121.223 -0.387 0.000 2.350 3010 L HA 0.750 5.089 4.340 -0.001 0.000 0.260 3010 L C -1.096 175.609 176.870 -0.275 0.000 1.015 3010 L CA -1.070 53.584 54.840 -0.309 0.000 0.821 3010 L CB 2.646 44.499 42.059 -0.343 0.000 1.370 3010 L HN 0.179 nan 8.230 nan 0.000 0.416 3011 V N 0.818 120.652 119.914 -0.133 0.000 2.567 3011 V HA 0.901 5.020 4.120 -0.001 0.000 0.298 3011 V C -0.096 175.976 176.094 -0.038 0.000 1.047 3011 V CA -0.128 62.155 62.300 -0.029 0.000 0.880 3011 V CB 1.580 33.437 31.823 0.057 0.000 1.009 3011 V HN 0.987 nan 8.190 nan 0.000 0.429 3012 G N 4.173 112.956 108.800 -0.029 0.000 2.488 3012 G HA2 0.426 4.385 3.960 -0.001 0.000 0.301 3012 G HA3 0.426 4.385 3.960 -0.001 0.000 0.301 3012 G C -1.808 173.081 174.900 -0.019 0.000 1.339 3012 G CA -0.845 44.234 45.100 -0.035 0.000 0.803 3012 G HN 0.587 nan 8.290 nan 0.000 0.482 3013 N N -0.443 118.241 118.700 -0.026 0.000 2.314 3013 N HA 0.526 5.266 4.740 -0.001 0.000 0.304 3013 N C -0.984 174.547 175.510 0.034 0.000 1.073 3013 N CA -0.805 52.248 53.050 0.005 0.000 0.822 3013 N CB 2.450 40.942 38.487 0.009 0.000 1.280 3013 N HN 0.194 nan 8.380 nan 0.000 0.489 3014 L N 1.244 122.502 121.223 0.059 0.000 2.490 3014 L HA 0.107 4.446 4.340 -0.001 0.000 0.274 3014 L C 1.703 178.667 176.870 0.157 0.000 1.201 3014 L CA 0.694 55.594 54.840 0.100 0.000 0.869 3014 L CB 0.282 42.382 42.059 0.068 0.000 1.123 3014 L HN 0.873 nan 8.230 nan 0.000 0.484 3015 G N 2.279 111.243 108.800 0.273 0.000 2.985 3015 G HA2 0.206 4.166 3.960 -0.001 0.000 0.209 3015 G HA3 0.206 4.166 3.960 -0.001 0.000 0.209 3015 G C 0.043 175.028 174.900 0.142 0.000 1.165 3015 G CA 0.193 45.495 45.100 0.337 0.000 0.776 3015 G HN 0.692 nan 8.290 nan 0.000 0.541 3016 Q N -0.003 119.855 119.800 0.097 0.000 2.574 3016 Q HA 0.280 4.619 4.340 -0.001 0.000 0.265 3016 Q C -2.044 173.976 176.000 0.034 0.000 0.975 3016 Q CA -1.136 54.693 55.803 0.043 0.000 0.923 3016 Q CB 0.476 29.219 28.738 0.008 0.000 1.518 3016 Q HN -0.033 nan 8.270 nan 0.000 0.401 3017 D N 3.417 123.830 120.400 0.022 0.000 2.601 3017 D HA 0.022 4.662 4.640 -0.001 0.000 0.229 3017 D C -2.016 174.289 176.300 0.009 0.000 1.140 3017 D CA 0.187 54.197 54.000 0.016 0.000 0.862 3017 D CB 0.201 41.009 40.800 0.012 0.000 1.192 3017 D HN 0.289 nan 8.370 nan 0.000 0.480 3018 P HA 0.108 nan 4.420 nan 0.000 0.263 3018 P C -0.577 176.714 177.300 -0.016 0.000 1.195 3018 P CA 0.173 63.267 63.100 -0.010 0.000 0.762 3018 P CB 0.151 31.842 31.700 -0.015 0.000 0.799 3019 E N 3.932 124.116 120.200 -0.027 0.000 1.936 3019 E HA 0.366 4.715 4.350 -0.001 0.000 0.267 3019 E C -0.154 176.418 176.600 -0.047 0.000 1.076 3019 E CA -0.695 55.688 56.400 -0.028 0.000 0.870 3019 E CB 0.058 29.739 29.700 -0.033 0.000 1.093 3019 E HN 0.332 nan 8.360 nan 0.000 0.411 3020 V N 3.625 123.516 119.914 -0.038 0.000 2.509 3020 V HA 0.649 4.769 4.120 -0.001 0.000 0.284 3020 V C 0.493 176.553 176.094 -0.057 0.000 1.047 3020 V CA -0.656 61.591 62.300 -0.089 0.000 0.952 3020 V CB 1.343 33.102 31.823 -0.106 0.000 0.988 3020 V HN 0.851 nan 8.190 nan 0.000 0.469 3021 R N 3.459 123.870 120.500 -0.149 0.000 2.867 3021 R HA 0.438 4.777 4.340 -0.001 0.000 0.268 3021 R C -2.184 173.991 176.300 -0.208 0.000 1.014 3021 R CA -0.669 55.414 56.100 -0.029 0.000 0.946 3021 R CB 2.002 32.299 30.300 -0.005 0.000 1.208 3021 R HN 0.534 nan 8.270 nan 0.000 0.477 3022 Y N 2.845 123.151 120.300 0.010 0.000 2.555 3022 Y HA 0.228 4.778 4.550 -0.001 0.000 0.326 3022 Y C 0.939 176.851 175.900 0.020 0.000 0.984 3022 Y CA -0.827 57.284 58.100 0.019 0.000 1.298 3022 Y CB 1.152 39.620 38.460 0.014 0.000 1.094 3022 Y HN 0.592 nan 8.280 nan 0.000 0.500 3023 M N 3.931 123.589 119.600 0.098 0.000 1.898 3023 M HA 0.208 4.688 4.480 -0.001 0.000 0.187 3023 M C -1.709 174.639 176.300 0.080 0.000 1.235 3023 M CA -0.580 54.766 55.300 0.076 0.000 0.836 3023 M CB -0.212 32.427 32.600 0.065 0.000 1.128 3023 M HN 0.236 nan 8.290 nan 0.000 0.320 3024 P HA -0.016 nan 4.420 nan 0.000 0.286 3024 P C -0.275 177.053 177.300 0.047 0.000 1.394 3024 P CA 0.906 64.032 63.100 0.043 0.000 0.763 3024 P CB -0.900 30.816 31.700 0.026 0.000 1.632 3025 N N -0.520 118.199 118.700 0.031 0.000 2.347 3025 N HA 0.296 5.035 4.740 -0.001 0.000 0.278 3025 N C 1.009 176.540 175.510 0.036 0.000 1.367 3025 N CA 0.622 53.689 53.050 0.029 0.000 0.898 3025 N CB -1.706 36.790 38.487 0.015 0.000 1.203 3025 N HN 0.869 nan 8.380 nan 0.000 0.491 3026 G N 0.703 109.537 108.800 0.056 0.000 3.026 3026 G HA2 0.276 4.235 3.960 -0.001 0.000 0.252 3026 G HA3 0.276 4.235 3.960 -0.001 0.000 0.252 3026 G C 0.410 175.368 174.900 0.097 0.000 1.070 3026 G CA -0.003 45.136 45.100 0.065 0.000 1.183 3026 G HN 1.620 nan 8.290 nan 0.000 0.571 3027 G N -0.052 108.855 108.800 0.178 0.000 2.367 3027 G HA2 0.722 4.681 3.960 -0.001 0.000 0.280 3027 G HA3 0.722 4.681 3.960 -0.001 0.000 0.280 3027 G C 0.474 175.406 174.900 0.054 0.000 1.175 3027 G CA 0.500 45.758 45.100 0.262 0.000 1.001 3027 G HN 2.107 nan 8.290 nan 0.000 0.437 3028 A N 2.313 125.059 122.820 -0.124 0.000 2.333 3028 A HA 0.478 4.797 4.320 -0.001 0.000 0.298 3028 A C -0.987 176.547 177.584 -0.083 0.000 1.239 3028 A CA -0.355 51.559 52.037 -0.206 0.000 0.896 3028 A CB 0.671 19.648 19.000 -0.039 0.000 1.421 3028 A HN 1.131 nan 8.150 nan 0.000 0.433 3029 V N 1.712 121.506 119.914 -0.200 0.000 2.555 3029 V HA 0.665 4.784 4.120 -0.001 0.000 0.283 3029 V C 0.239 176.207 176.094 -0.211 0.000 1.020 3029 V CA 0.059 62.276 62.300 -0.138 0.000 0.883 3029 V CB 1.449 33.237 31.823 -0.059 0.000 1.030 3029 V HN 1.530 nan 8.190 nan 0.000 0.448 3030 A N 4.238 126.924 122.820 -0.224 0.000 2.312 3030 A HA 0.844 5.164 4.320 -0.001 0.000 0.328 3030 A C -0.332 177.141 177.584 -0.186 0.000 1.158 3030 A CA -0.587 51.343 52.037 -0.179 0.000 0.821 3030 A CB 0.852 19.768 19.000 -0.140 0.000 1.170 3030 A HN 0.813 nan 8.150 nan 0.000 0.490 3031 N N 0.270 118.891 118.700 -0.130 0.000 2.354 3031 N HA 0.639 5.378 4.740 -0.001 0.000 0.287 3031 N C -0.822 174.649 175.510 -0.064 0.000 1.016 3031 N CA -0.452 52.532 53.050 -0.111 0.000 0.871 3031 N CB 1.741 40.169 38.487 -0.098 0.000 1.299 3031 N HN 0.712 nan 8.380 nan 0.000 0.482 3032 I N -1.417 119.126 120.570 -0.045 0.000 3.002 3032 I HA 0.683 4.852 4.170 -0.001 0.000 0.310 3032 I C -0.436 175.705 176.117 0.040 0.000 1.087 3032 I CA -0.916 60.384 61.300 -0.001 0.000 1.017 3032 I CB 2.318 40.318 38.000 -0.000 0.000 1.226 3032 I HN 0.331 nan 8.210 nan 0.000 0.443 3033 T N 2.402 117.013 114.554 0.095 0.000 2.892 3033 T HA 0.595 4.945 4.350 -0.001 0.000 0.311 3033 T C -0.868 173.996 174.700 0.273 0.000 1.033 3033 T CA -0.501 61.713 62.100 0.191 0.000 0.991 3033 T CB 0.631 69.606 68.868 0.178 0.000 0.981 3033 T HN 0.587 nan 8.240 nan 0.000 0.457 3034 L N 3.362 124.719 121.223 0.222 0.000 2.325 3034 L HA 0.816 5.156 4.340 -0.001 0.000 0.279 3034 L C 0.404 177.284 176.870 0.016 0.000 1.054 3034 L CA -0.961 53.957 54.840 0.130 0.000 0.804 3034 L CB 1.524 43.628 42.059 0.076 0.000 1.200 3034 L HN 0.914 nan 8.230 nan 0.000 0.436 3035 A N 1.465 124.153 122.820 -0.220 0.000 2.330 3035 A HA 0.763 5.082 4.320 -0.001 0.000 0.327 3035 A C -0.386 177.031 177.584 -0.279 0.000 1.155 3035 A CA -0.412 51.259 52.037 -0.611 0.000 0.803 3035 A CB 1.375 19.738 19.000 -1.061 0.000 1.208 3035 A HN 0.643 nan 8.150 nan 0.000 0.477 3036 T N -0.586 113.830 114.554 -0.229 0.000 2.916 3036 T HA 0.770 5.119 4.350 -0.001 0.000 0.298 3036 T C -0.265 174.367 174.700 -0.114 0.000 1.031 3036 T CA -0.002 62.042 62.100 -0.093 0.000 0.993 3036 T CB 1.334 70.212 68.868 0.016 0.000 1.045 3036 T HN 1.558 nan 8.240 nan 0.000 0.454 3037 S N 1.840 117.500 115.700 -0.067 0.000 2.671 3037 S HA 0.822 5.291 4.470 -0.001 0.000 0.299 3037 S C -1.167 173.457 174.600 0.040 0.000 1.116 3037 S CA -0.938 57.244 58.200 -0.030 0.000 0.912 3037 S CB 2.044 65.215 63.200 -0.048 0.000 1.130 3037 S HN 0.879 nan 8.310 nan 0.000 0.501 3038 E N 0.427 120.693 120.200 0.110 0.000 2.278 3038 E HA 0.527 4.876 4.350 -0.001 0.000 0.272 3038 E C -1.012 175.771 176.600 0.305 0.000 0.890 3038 E CA -0.588 55.940 56.400 0.214 0.000 0.770 3038 E CB 2.451 32.305 29.700 0.257 0.000 1.212 3038 E HN 0.711 nan 8.360 nan 0.000 0.415 3039 S N 1.399 117.237 115.700 0.229 0.000 2.718 3039 S HA 0.692 5.162 4.470 -0.001 0.000 0.292 3039 S C -0.909 173.904 174.600 0.356 0.000 1.125 3039 S CA -0.823 57.410 58.200 0.055 0.000 1.013 3039 S CB 0.657 63.849 63.200 -0.013 0.000 1.192 3039 S HN 0.721 nan 8.310 nan 0.000 0.535 3040 W N -2.519 118.779 121.300 -0.003 0.000 2.181 3040 W HA 0.446 5.106 4.660 -0.000 0.000 0.284 3040 W C -0.611 175.907 176.519 -0.001 0.000 1.079 3040 W CA -0.880 56.463 57.345 -0.002 0.000 0.878 3040 W CB -0.891 28.568 29.460 -0.002 0.000 0.592 3040 W HN 0.771 nan 8.180 nan 0.000 0.231 3041 R N 2.255 122.795 120.500 0.067 0.000 2.763 3041 R HA 0.220 4.560 4.340 -0.001 0.000 0.348 3041 R C -0.535 175.837 176.300 0.119 0.000 0.826 3041 R CA 1.439 57.554 56.100 0.026 0.000 1.109 3041 R CB -0.143 30.175 30.300 0.030 0.000 0.889 3041 R HN 0.465 nan 8.270 nan 0.000 0.402 3042 D N 2.696 123.168 120.400 0.121 0.000 2.629 3042 D HA 0.224 4.864 4.640 -0.001 0.000 0.250 3042 D C -0.409 175.963 176.300 0.119 0.000 1.126 3042 D CA -0.789 53.339 54.000 0.213 0.000 0.852 3042 D CB 1.095 42.187 40.800 0.487 0.000 1.335 3042 D HN 0.591 nan 8.370 nan 0.000 0.518 3043 K N 2.300 122.757 120.400 0.094 0.000 2.426 3043 K HA 0.123 4.443 4.320 -0.001 0.000 0.251 3043 K C -0.031 176.600 176.600 0.051 0.000 1.049 3043 K CA 0.801 57.124 56.287 0.060 0.000 1.147 3043 K CB -0.437 32.094 32.500 0.052 0.000 0.750 3043 K HN 0.621 nan 8.250 nan 0.000 0.478 3044 A N 1.969 124.809 122.820 0.034 0.000 4.488 3044 A HA 0.287 4.607 4.320 -0.001 0.000 0.192 3044 A C 1.227 178.821 177.584 0.017 0.000 1.150 3044 A CA 0.629 52.681 52.037 0.025 0.000 0.874 3044 A CB -2.362 16.655 19.000 0.029 0.000 0.886 3044 A HN 2.195 nan 8.150 nan 0.000 0.476 3045 T N -1.996 112.566 114.554 0.013 0.000 9.451 3045 T HA -0.047 4.303 4.350 -0.001 0.000 0.410 3045 T C 2.156 176.853 174.700 -0.005 0.000 1.511 3045 T CA 3.477 65.579 62.100 0.005 0.000 2.484 3045 T CB -2.342 66.526 68.868 0.001 0.000 2.946 3045 T HN 2.753 nan 8.240 nan 0.000 1.216 3046 G N 0.626 109.420 108.800 -0.009 0.000 3.289 3046 G HA2 0.002 3.961 3.960 -0.001 0.000 0.242 3046 G HA3 0.002 3.961 3.960 -0.001 0.000 0.242 3046 G C 0.573 175.441 174.900 -0.053 0.000 1.044 3046 G CA 1.760 46.838 45.100 -0.037 0.000 0.747 3046 G HN 2.155 nan 8.290 nan 0.000 1.087 3047 E N -2.185 117.978 120.200 -0.062 0.000 7.503 3047 E HA -0.051 4.299 4.350 -0.001 0.000 0.240 3047 E C 0.118 176.646 176.600 -0.120 0.000 0.847 3047 E CA 0.987 57.349 56.400 -0.064 0.000 1.600 3047 E CB -1.447 28.227 29.700 -0.042 0.000 0.902 3047 E HN 1.813 nan 8.360 nan 0.000 0.263 3048 M N 1.630 121.141 119.600 -0.149 0.000 4.042 3048 M HA -0.218 4.261 4.480 -0.001 0.000 0.157 3048 M C -1.465 174.604 176.300 -0.385 0.000 1.531 3048 M CA 2.179 57.346 55.300 -0.221 0.000 1.096 3048 M CB -1.117 31.397 32.600 -0.144 0.000 1.346 3048 M HN 1.096 nan 8.290 nan 0.000 0.196 3049 K N 4.850 124.801 120.400 -0.749 0.000 2.753 3049 K HA 0.464 4.784 4.320 -0.001 0.000 0.185 3049 K C -0.305 175.532 176.600 -1.271 0.000 1.071 3049 K CA 0.122 55.836 56.287 -0.954 0.000 0.999 3049 K CB 1.104 32.910 32.500 -1.156 0.000 1.244 3049 K HN 0.795 nan 8.250 nan 0.000 0.594 3050 E N 1.310 121.147 120.200 -0.605 0.000 2.442 3050 E HA 0.051 4.400 4.350 -0.001 0.000 0.260 3050 E C -0.497 175.984 176.600 -0.200 0.000 1.148 3050 E CA 0.358 56.552 56.400 -0.343 0.000 0.976 3050 E CB 0.644 30.255 29.700 -0.150 0.000 0.967 3050 E HN 0.634 nan 8.360 nan 0.000 0.454 3051 Q N 2.479 122.314 119.800 0.058 0.000 2.476 3051 Q HA 0.126 4.466 4.340 -0.001 0.000 0.236 3051 Q C -1.728 174.338 176.000 0.110 0.000 0.844 3051 Q CA -0.448 55.455 55.803 0.167 0.000 0.972 3051 Q CB 1.450 30.435 28.738 0.411 0.000 1.498 3051 Q HN 0.523 nan 8.270 nan 0.000 0.454 3052 T N 2.010 116.583 114.554 0.032 0.000 2.918 3052 T HA 0.522 4.871 4.350 -0.001 0.000 0.283 3052 T C -1.007 173.616 174.700 -0.128 0.000 1.001 3052 T CA -0.061 61.987 62.100 -0.085 0.000 1.041 3052 T CB 1.408 70.193 68.868 -0.138 0.000 1.028 3052 T HN 0.652 nan 8.240 nan 0.000 0.511 3053 E N 1.779 121.801 120.200 -0.297 0.000 2.292 3053 E HA 0.469 4.818 4.350 -0.001 0.000 0.272 3053 E C -1.913 174.280 176.600 -0.677 0.000 0.881 3053 E CA -0.602 55.606 56.400 -0.320 0.000 0.754 3053 E CB 0.934 30.515 29.700 -0.197 0.000 1.201 3053 E HN 0.614 nan 8.360 nan 0.000 0.425 3054 W N 2.556 123.665 121.300 -0.317 0.000 2.496 3054 W HA 0.463 5.123 4.660 -0.000 0.000 0.327 3054 W C -0.235 175.991 176.519 -0.488 0.000 1.086 3054 W CA -0.245 56.930 57.345 -0.284 0.000 1.222 3054 W CB 1.138 30.520 29.460 -0.129 0.000 1.304 3054 W HN 0.544 nan 8.180 nan 0.000 0.547 3055 H N 0.142 119.327 119.070 0.193 0.000 2.572 3055 H HA 0.723 5.278 4.556 -0.001 0.000 0.359 3055 H C 0.196 175.589 175.328 0.109 0.000 1.134 3055 H CA -1.073 55.039 56.048 0.107 0.000 1.187 3055 H CB 1.146 30.920 29.762 0.019 0.000 1.597 3055 H HN 0.395 nan 8.280 nan 0.000 0.524 3056 R N 1.845 122.453 120.500 0.180 0.000 2.215 3056 R HA 0.597 4.936 4.340 -0.001 0.000 0.336 3056 R C -1.141 175.193 176.300 0.057 0.000 0.996 3056 R CA -0.694 55.464 56.100 0.096 0.000 0.847 3056 R CB -0.165 30.174 30.300 0.066 0.000 1.127 3056 R HN 0.466 nan 8.270 nan 0.000 0.465 3057 V N 2.643 122.568 119.914 0.019 0.000 2.448 3057 V HA 0.583 4.703 4.120 -0.001 0.000 0.295 3057 V C -0.319 175.714 176.094 -0.103 0.000 1.025 3057 V CA -1.044 61.233 62.300 -0.038 0.000 0.859 3057 V CB 1.778 33.578 31.823 -0.039 0.000 0.988 3057 V HN 0.653 nan 8.190 nan 0.000 0.431 3058 V N 6.908 126.715 119.914 -0.178 0.000 2.378 3058 V HA 0.561 4.681 4.120 -0.001 0.000 0.288 3058 V C -0.838 174.964 176.094 -0.487 0.000 1.016 3058 V CA -0.405 61.694 62.300 -0.334 0.000 0.840 3058 V CB 1.387 32.959 31.823 -0.418 0.000 0.994 3058 V HN 0.630 nan 8.190 nan 0.000 0.431 3059 L N 7.093 128.066 121.223 -0.417 0.000 2.360 3059 L HA 0.671 5.011 4.340 -0.001 0.000 0.271 3059 L C -0.219 176.380 176.870 -0.453 0.000 1.057 3059 L CA -0.015 54.622 54.840 -0.339 0.000 0.803 3059 L CB 1.339 43.306 42.059 -0.154 0.000 1.207 3059 L HN 0.547 nan 8.230 nan 0.000 0.445 3060 F N -0.612 119.314 119.950 -0.041 0.000 2.594 3060 F HA 0.690 5.216 4.527 -0.001 0.000 0.335 3060 F C 1.262 177.034 175.800 -0.047 0.000 1.058 3060 F CA 0.124 58.095 58.000 -0.049 0.000 0.981 3060 F CB 0.865 39.845 39.000 -0.033 0.000 1.289 3060 F HN 0.688 nan 8.300 nan 0.000 0.490 3061 G N 0.634 109.545 108.800 0.184 0.000 2.672 3061 G HA2 -0.430 3.530 3.960 -0.001 0.000 0.356 3061 G HA3 -0.430 3.530 3.960 -0.001 0.000 0.356 3061 G C 1.348 176.275 174.900 0.044 0.000 1.312 3061 G CA 1.939 47.087 45.100 0.080 0.000 0.980 3061 G HN 1.029 nan 8.290 nan 0.000 0.540 3062 K N -1.348 119.078 120.400 0.044 0.000 2.020 3062 K HA 0.044 4.364 4.320 -0.001 0.000 0.212 3062 K C 2.775 179.390 176.600 0.025 0.000 1.050 3062 K CA 2.516 58.823 56.287 0.033 0.000 0.929 3062 K CB -0.819 31.702 32.500 0.034 0.000 0.714 3062 K HN 0.592 nan 8.250 nan 0.000 0.443 3063 L N 0.385 121.627 121.223 0.032 0.000 2.127 3063 L HA -0.087 4.252 4.340 -0.001 0.000 0.211 3063 L C 2.935 179.800 176.870 -0.008 0.000 1.089 3063 L CA 2.023 56.874 54.840 0.018 0.000 0.757 3063 L CB -1.635 40.440 42.059 0.027 0.000 0.899 3063 L HN 0.563 nan 8.230 nan 0.000 0.434 3064 A N -0.164 122.645 122.820 -0.017 0.000 1.835 3064 A HA -0.231 4.088 4.320 -0.001 0.000 0.215 3064 A C 2.238 179.786 177.584 -0.060 0.000 1.199 3064 A CA 1.646 53.643 52.037 -0.066 0.000 0.615 3064 A CB -0.573 18.376 19.000 -0.086 0.000 0.838 3064 A HN 0.422 nan 8.150 nan 0.000 0.444 3065 E N -0.793 119.385 120.200 -0.037 0.000 2.049 3065 E HA -0.199 4.150 4.350 -0.001 0.000 0.198 3065 E C 2.002 178.606 176.600 0.006 0.000 1.007 3065 E CA 1.555 57.952 56.400 -0.005 0.000 0.809 3065 E CB -0.441 29.274 29.700 0.026 0.000 0.749 3065 E HN 0.393 nan 8.360 nan 0.000 0.450 3066 V N 0.863 120.782 119.914 0.008 0.000 2.332 3066 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 3066 V C 2.092 178.190 176.094 0.006 0.000 1.055 3066 V CA 2.263 64.570 62.300 0.012 0.000 1.038 3066 V CB -0.478 31.354 31.823 0.015 0.000 0.651 3066 V HN 0.372 nan 8.190 nan 0.000 0.450 3067 A N -0.539 122.278 122.820 -0.006 0.000 1.865 3067 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 3067 A C 2.613 180.193 177.584 -0.006 0.000 1.191 3067 A CA 2.664 54.694 52.037 -0.011 0.000 0.623 3067 A CB -1.278 17.702 19.000 -0.032 0.000 0.826 3067 A HN 0.716 nan 8.150 nan 0.000 0.444 3068 S N -0.673 115.020 115.700 -0.011 0.000 2.359 3068 S HA -0.178 4.291 4.470 -0.001 0.000 0.224 3068 S C 2.122 176.733 174.600 0.019 0.000 1.035 3068 S CA 2.324 60.527 58.200 0.004 0.000 1.018 3068 S CB -0.606 62.602 63.200 0.012 0.000 0.876 3068 S HN 0.806 nan 8.310 nan 0.000 0.448 3069 E N -0.275 119.938 120.200 0.022 0.000 2.007 3069 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 3069 E C 2.249 178.861 176.600 0.020 0.000 0.999 3069 E CA 2.027 58.442 56.400 0.025 0.000 0.811 3069 E CB -1.689 28.027 29.700 0.026 0.000 0.762 3069 E HN 1.088 nan 8.360 nan 0.000 0.450 3070 Y N -0.836 119.475 120.300 0.017 0.000 2.507 3070 Y HA 0.614 5.164 4.550 -0.001 0.000 0.263 3070 Y C 1.408 177.318 175.900 0.016 0.000 1.093 3070 Y CA -0.013 58.096 58.100 0.016 0.000 1.285 3070 Y CB 0.317 38.787 38.460 0.017 0.000 1.115 3070 Y HN 0.211 nan 8.280 nan 0.000 0.533 3071 L N 1.731 122.962 121.223 0.014 0.000 2.331 3071 L HA 0.658 4.997 4.340 -0.001 0.000 0.278 3071 L C 0.434 177.314 176.870 0.016 0.000 1.106 3071 L CA -0.547 54.302 54.840 0.015 0.000 0.824 3071 L CB 1.096 43.162 42.059 0.012 0.000 1.142 3071 L HN 0.578 nan 8.230 nan 0.000 0.443 3072 R N 2.370 122.882 120.500 0.020 0.000 2.836 3072 R HA 0.500 4.839 4.340 -0.001 0.000 0.269 3072 R C 0.856 177.173 176.300 0.028 0.000 1.010 3072 R CA -0.178 55.934 56.100 0.021 0.000 0.930 3072 R CB 0.529 30.841 30.300 0.019 0.000 1.218 3072 R HN 0.674 nan 8.270 nan 0.000 0.473 3073 K N 0.180 120.598 120.400 0.030 0.000 2.551 3073 K HA -0.248 4.071 4.320 -0.001 0.000 0.219 3073 K C 1.834 178.464 176.600 0.050 0.000 0.676 3073 K CA 3.025 59.337 56.287 0.041 0.000 0.864 3073 K CB -0.824 31.698 32.500 0.037 0.000 0.310 3073 K HN 0.868 nan 8.250 nan 0.000 1.031 3074 G N 0.859 109.687 108.800 0.046 0.000 2.687 3074 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.209 3074 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.209 3074 G C 0.442 175.364 174.900 0.037 0.000 1.146 3074 G CA 0.751 45.878 45.100 0.046 0.000 0.787 3074 G HN 0.550 nan 8.290 nan 0.000 0.532 3075 S N -0.877 114.843 115.700 0.034 0.000 2.568 3075 S HA 0.161 4.631 4.470 -0.001 0.000 0.282 3075 S C 0.109 174.726 174.600 0.028 0.000 1.338 3075 S CA -0.392 57.825 58.200 0.029 0.000 1.045 3075 S CB 1.198 64.414 63.200 0.026 0.000 0.873 3075 S HN 0.406 nan 8.310 nan 0.000 0.516 3076 Q N 2.384 122.200 119.800 0.025 0.000 2.314 3076 Q HA 0.565 4.904 4.340 -0.001 0.000 0.259 3076 Q C -0.651 175.370 176.000 0.035 0.000 0.951 3076 Q CA -0.868 54.950 55.803 0.025 0.000 0.909 3076 Q CB 1.254 30.005 28.738 0.023 0.000 1.236 3076 Q HN 0.797 nan 8.270 nan 0.000 0.444 3077 V N 1.481 121.417 119.914 0.036 0.000 3.126 3077 V HA 0.639 4.759 4.120 -0.001 0.000 0.314 3077 V C -1.530 174.612 176.094 0.080 0.000 1.138 3077 V CA -1.028 61.304 62.300 0.054 0.000 1.034 3077 V CB 1.649 33.488 31.823 0.027 0.000 1.075 3077 V HN 0.781 nan 8.190 nan 0.000 0.442 3078 Y N 2.332 122.621 120.300 -0.017 0.000 2.364 3078 Y HA 0.833 5.382 4.550 -0.002 0.000 0.340 3078 Y C -0.997 174.889 175.900 -0.024 0.000 0.975 3078 Y CA -1.199 56.887 58.100 -0.023 0.000 1.089 3078 Y CB 1.596 40.045 38.460 -0.018 0.000 1.192 3078 Y HN 0.675 nan 8.280 nan 0.000 0.454 3079 I N 5.821 125.946 120.570 -0.741 0.000 2.582 3079 I HA 0.317 4.487 4.170 -0.001 0.000 0.292 3079 I C -1.026 174.693 176.117 -0.664 0.000 1.066 3079 I CA -0.741 60.255 61.300 -0.507 0.000 1.053 3079 I CB 2.069 39.910 38.000 -0.265 0.000 1.241 3079 I HN 0.729 nan 8.210 nan 0.000 0.421 3080 E N 4.039 124.027 120.200 -0.354 0.000 2.182 3080 E HA 0.659 5.008 4.350 -0.001 0.000 0.258 3080 E C -0.737 175.812 176.600 -0.086 0.000 0.879 3080 E CA -0.355 55.921 56.400 -0.205 0.000 0.754 3080 E CB 1.987 31.676 29.700 -0.017 0.000 1.162 3080 E HN 0.909 nan 8.360 nan 0.000 0.419 3081 G N 2.992 111.743 108.800 -0.082 0.000 2.947 3081 G HA2 0.335 4.294 3.960 -0.001 0.000 0.293 3081 G HA3 0.335 4.294 3.960 -0.001 0.000 0.293 3081 G C -1.106 173.784 174.900 -0.016 0.000 1.243 3081 G CA -0.518 44.563 45.100 -0.031 0.000 0.802 3081 G HN 0.475 nan 8.290 nan 0.000 0.560 3082 Q N -0.872 118.933 119.800 0.008 0.000 2.359 3082 Q HA 0.603 4.943 4.340 -0.001 0.000 0.275 3082 Q C -0.984 175.028 176.000 0.021 0.000 1.082 3082 Q CA -0.776 55.037 55.803 0.017 0.000 0.849 3082 Q CB 2.847 31.605 28.738 0.034 0.000 1.377 3082 Q HN 0.296 nan 8.270 nan 0.000 0.452 3083 L N 1.633 122.871 121.223 0.024 0.000 2.264 3083 L HA 0.521 4.860 4.340 -0.001 0.000 0.289 3083 L C -0.225 176.675 176.870 0.050 0.000 1.044 3083 L CA -0.225 54.636 54.840 0.034 0.000 0.807 3083 L CB 0.845 42.922 42.059 0.029 0.000 1.192 3083 L HN 0.411 nan 8.230 nan 0.000 0.425 3084 R N 1.894 122.432 120.500 0.064 0.000 2.621 3084 R HA 0.540 4.879 4.340 -0.001 0.000 0.284 3084 R C -1.466 174.892 176.300 0.097 0.000 0.998 3084 R CA -0.458 55.688 56.100 0.078 0.000 0.895 3084 R CB 2.190 32.541 30.300 0.085 0.000 1.195 3084 R HN 0.499 nan 8.270 nan 0.000 0.450 3085 T N 4.873 119.494 114.554 0.112 0.000 2.791 3085 T HA 0.388 4.737 4.350 -0.001 0.000 0.288 3085 T C -0.643 174.167 174.700 0.184 0.000 0.999 3085 T CA -0.774 61.418 62.100 0.154 0.000 0.952 3085 T CB 0.760 69.718 68.868 0.150 0.000 0.938 3085 T HN 0.576 nan 8.240 nan 0.000 0.444 3086 R N 1.820 122.442 120.500 0.203 0.000 2.664 3086 R HA 0.646 4.986 4.340 -0.001 0.000 0.286 3086 R C -0.667 175.772 176.300 0.233 0.000 0.967 3086 R CA -1.132 55.086 56.100 0.197 0.000 0.933 3086 R CB 1.812 32.202 30.300 0.151 0.000 1.146 3086 R HN 0.394 nan 8.270 nan 0.000 0.468 3087 K N 3.408 123.866 120.400 0.097 0.000 2.143 3087 K HA 0.347 4.667 4.320 -0.001 0.000 0.272 3087 K C -1.321 175.317 176.600 0.064 0.000 1.001 3087 K CA -0.683 55.487 56.287 -0.195 0.000 0.915 3087 K CB 0.948 33.246 32.500 -0.337 0.000 1.047 3087 K HN 0.753 nan 8.250 nan 0.000 0.458 3088 W N 1.253 122.390 121.300 -0.271 0.000 3.573 3088 W HA 0.249 4.908 4.660 -0.001 0.000 0.306 3088 W C -1.601 174.827 176.519 -0.152 0.000 1.227 3088 W CA -0.773 56.479 57.345 -0.155 0.000 1.212 3088 W CB -0.197 29.206 29.460 -0.095 0.000 1.331 3088 W HN 0.312 nan 8.180 nan 0.000 0.524 3089 T N 3.661 118.224 114.554 0.015 0.000 2.817 3089 T HA 0.228 4.577 4.350 -0.001 0.000 0.293 3089 T C 0.110 174.851 174.700 0.068 0.000 0.964 3089 T CA 0.160 62.212 62.100 -0.080 0.000 1.085 3089 T CB 0.978 69.825 68.868 -0.035 0.000 0.921 3089 T HN 0.393 nan 8.240 nan 0.000 0.502 3090 D N 1.669 122.051 120.400 -0.030 0.000 2.388 3090 D HA 0.077 4.717 4.640 -0.001 0.000 0.254 3090 D C 0.203 176.548 176.300 0.076 0.000 1.111 3090 D CA -0.892 53.181 54.000 0.121 0.000 0.993 3090 D CB 0.493 41.309 40.800 0.026 0.000 1.118 3090 D HN 0.398 nan 8.370 nan 0.000 0.502 3091 Q N -0.050 119.808 119.800 0.096 0.000 2.871 3091 Q HA 0.172 4.511 4.340 -0.001 0.000 0.218 3091 Q C -0.320 175.698 176.000 0.031 0.000 1.204 3091 Q CA 0.146 55.982 55.803 0.055 0.000 0.922 3091 Q CB -0.533 28.236 28.738 0.052 0.000 1.751 3091 Q HN 0.390 nan 8.270 nan 0.000 0.476 3092 S N -1.051 114.657 115.700 0.014 0.000 2.551 3092 S HA 0.196 4.665 4.470 -0.001 0.000 0.236 3092 S C 0.870 175.463 174.600 -0.012 0.000 0.915 3092 S CA -0.039 58.161 58.200 -0.000 0.000 1.525 3092 S CB 1.028 64.225 63.200 -0.006 0.000 1.256 3092 S HN 0.734 nan 8.310 nan 0.000 0.641 3093 G N 1.864 110.655 108.800 -0.015 0.000 2.159 3093 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.256 3093 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.256 3093 G C -0.267 174.605 174.900 -0.048 0.000 0.977 3093 G CA 0.109 45.195 45.100 -0.024 0.000 0.652 3093 G HN 0.503 nan 8.290 nan 0.000 0.531 3094 Q N 0.729 120.486 119.800 -0.072 0.000 2.274 3094 Q HA 0.426 4.765 4.340 -0.001 0.000 0.256 3094 Q C -0.839 175.045 176.000 -0.194 0.000 0.927 3094 Q CA -0.746 54.993 55.803 -0.106 0.000 0.939 3094 Q CB 0.988 29.666 28.738 -0.100 0.000 1.201 3094 Q HN 0.248 nan 8.270 nan 0.000 0.426 3095 D N 2.750 123.040 120.400 -0.184 0.000 2.425 3095 D HA 0.123 4.762 4.640 -0.001 0.000 0.247 3095 D C -0.291 175.754 176.300 -0.425 0.000 1.147 3095 D CA 0.515 54.335 54.000 -0.301 0.000 0.879 3095 D CB 0.625 41.324 40.800 -0.168 0.000 1.179 3095 D HN 0.246 nan 8.370 nan 0.000 0.456 3096 R N 1.876 121.875 120.500 -0.835 0.000 2.837 3096 R HA 0.559 4.898 4.340 -0.001 0.000 0.271 3096 R C -0.998 174.680 176.300 -1.035 0.000 0.993 3096 R CA -0.891 54.684 56.100 -0.876 0.000 0.931 3096 R CB 1.497 31.026 30.300 -1.284 0.000 1.206 3096 R HN 0.352 nan 8.270 nan 0.000 0.474 3097 Y N -0.659 119.459 120.300 -0.303 0.000 2.570 3097 Y HA 0.545 5.095 4.550 -0.001 0.000 0.345 3097 Y C -0.139 175.862 175.900 0.169 0.000 1.014 3097 Y CA -0.718 57.364 58.100 -0.029 0.000 1.063 3097 Y CB 2.849 41.300 38.460 -0.014 0.000 1.272 3097 Y HN 0.415 nan 8.280 nan 0.000 0.477 3098 T N 0.972 115.765 114.554 0.399 0.000 3.172 3098 T HA 0.345 4.694 4.350 -0.001 0.000 0.320 3098 T C -0.941 173.892 174.700 0.223 0.000 1.085 3098 T CA -0.870 61.426 62.100 0.328 0.000 1.052 3098 T CB 1.253 70.362 68.868 0.401 0.000 1.107 3098 T HN 0.498 nan 8.240 nan 0.000 0.458 3099 T N 3.375 118.031 114.554 0.170 0.000 2.795 3099 T HA 0.664 5.014 4.350 -0.001 0.000 0.282 3099 T C -0.261 174.504 174.700 0.108 0.000 0.980 3099 T CA -0.678 61.499 62.100 0.129 0.000 1.012 3099 T CB 1.401 70.335 68.868 0.110 0.000 0.936 3099 T HN 0.760 nan 8.240 nan 0.000 0.457 3100 E N 1.706 121.959 120.200 0.088 0.000 2.449 3100 E HA 0.527 4.877 4.350 -0.001 0.000 0.278 3100 E C -1.730 174.900 176.600 0.050 0.000 0.992 3100 E CA -0.846 55.596 56.400 0.069 0.000 0.807 3100 E CB 1.612 31.336 29.700 0.040 0.000 1.350 3100 E HN 0.308 nan 8.360 nan 0.000 0.462 3101 V N 2.362 122.293 119.914 0.029 0.000 2.364 3101 V HA 0.319 4.439 4.120 -0.001 0.000 0.272 3101 V C -0.265 175.817 176.094 -0.019 0.000 1.036 3101 V CA -0.608 61.691 62.300 -0.002 0.000 0.880 3101 V CB 1.074 32.874 31.823 -0.037 0.000 0.991 3101 V HN 0.460 nan 8.190 nan 0.000 0.460 3102 V N 7.159 127.077 119.914 0.007 0.000 2.398 3102 V HA 0.466 4.585 4.120 -0.001 0.000 0.286 3102 V C -0.099 176.025 176.094 0.050 0.000 1.026 3102 V CA -0.265 62.047 62.300 0.022 0.000 0.868 3102 V CB 2.021 33.923 31.823 0.132 0.000 0.982 3102 V HN 0.616 nan 8.190 nan 0.000 0.443 3103 V N 8.129 128.057 119.914 0.023 0.000 2.299 3103 V HA 0.435 4.555 4.120 -0.001 0.000 0.255 3103 V C 0.789 176.996 176.094 0.188 0.000 1.100 3103 V CA 0.754 63.090 62.300 0.060 0.000 0.938 3103 V CB -0.465 31.359 31.823 0.002 0.000 1.139 3103 V HN 1.057 nan 8.190 nan 0.000 0.490 3104 N N 3.651 122.451 118.700 0.168 0.000 1.968 3104 N HA 0.644 5.383 4.740 -0.001 0.000 0.151 3104 N C 1.583 177.138 175.510 0.075 0.000 1.344 3104 N CA 0.413 53.556 53.050 0.155 0.000 1.057 3104 N CB -0.453 38.103 38.487 0.115 0.000 1.232 3104 N HN 0.457 nan 8.380 nan 0.000 0.355 3105 V N 0.431 120.370 119.914 0.042 0.000 2.305 3105 V HA 0.187 4.306 4.120 -0.001 0.000 0.207 3105 V C 2.118 178.231 176.094 0.032 0.000 0.919 3105 V CA 2.609 64.924 62.300 0.025 0.000 1.017 3105 V CB -1.391 30.442 31.823 0.016 0.000 0.667 3105 V HN 1.045 nan 8.190 nan 0.000 0.500 3106 G N 0.483 109.301 108.800 0.030 0.000 3.471 3106 G HA2 0.515 4.475 3.960 -0.001 0.000 0.254 3106 G HA3 0.515 4.475 3.960 -0.001 0.000 0.254 3106 G C 0.261 175.186 174.900 0.041 0.000 1.199 3106 G CA 0.754 45.873 45.100 0.032 0.000 1.683 3106 G HN 1.259 nan 8.290 nan 0.000 0.625 3107 G N -0.451 108.377 108.800 0.046 0.000 2.644 3107 G HA2 0.770 4.729 3.960 -0.001 0.000 0.307 3107 G HA3 0.770 4.729 3.960 -0.001 0.000 0.307 3107 G C -0.503 174.433 174.900 0.060 0.000 1.250 3107 G CA -0.194 44.934 45.100 0.047 0.000 0.996 3107 G HN 0.635 nan 8.290 nan 0.000 0.489 3108 T N -2.313 112.281 114.554 0.066 0.000 2.769 3108 T HA 0.662 5.012 4.350 -0.001 0.000 0.306 3108 T C -0.824 173.925 174.700 0.082 0.000 1.400 3108 T CA -0.870 61.283 62.100 0.088 0.000 1.007 3108 T CB 1.996 70.942 68.868 0.131 0.000 1.392 3108 T HN 0.741 nan 8.240 nan 0.000 0.500 3109 M N 1.006 120.660 119.600 0.091 0.000 2.572 3109 M HA 0.553 5.033 4.480 -0.001 0.000 0.299 3109 M C -2.045 174.329 176.300 0.123 0.000 1.205 3109 M CA -0.408 54.941 55.300 0.081 0.000 0.876 3109 M CB 2.212 34.828 32.600 0.028 0.000 1.728 3109 M HN 0.974 nan 8.290 nan 0.000 0.458 3110 Q N 3.083 122.969 119.800 0.144 0.000 2.327 3110 Q HA 0.434 4.773 4.340 -0.001 0.000 0.265 3110 Q C -1.505 174.551 176.000 0.093 0.000 0.993 3110 Q CA -0.473 55.398 55.803 0.114 0.000 0.885 3110 Q CB 3.150 31.959 28.738 0.118 0.000 1.379 3110 Q HN 0.762 nan 8.270 nan 0.000 0.408 3111 M N 2.526 122.158 119.600 0.055 0.000 2.200 3111 M HA 0.252 4.731 4.480 -0.001 0.000 0.355 3111 M C -0.567 175.756 176.300 0.038 0.000 1.283 3111 M CA -0.166 55.160 55.300 0.043 0.000 1.124 3111 M CB 0.314 32.931 32.600 0.029 0.000 1.625 3111 M HN 0.300 nan 8.290 nan 0.000 0.463 3112 L N 0.000 121.247 121.223 0.040 0.000 2.949 3112 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 3112 L CA 0.000 54.858 54.840 0.030 0.000 0.813 3112 L CB 0.000 42.084 42.059 0.042 0.000 0.961 3112 L HN 0.000 nan 8.230 nan 0.000 0.502