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 2fjd_1_D DATA FIRST_RESID 2702 DATA SEQUENCE PSFVNPEKCD GCKALERTAC EYICPNDLMT LDKEKMKAYN REPDMCWECY DATA SEQUENCE SCVKMCPQGA IDVRGYVDYS PLGGACVPMR GTSDIMWTVK YRNGKVLRFK DATA SEQUENCE FAIRTTPWGS IQPFEGFPEP TEEALKSELL AGEPEIIGTS EFPQVKKKA 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 2702 P HA 0.000 nan 4.420 nan 0.000 0.216 2702 P C 0.000 177.224 177.300 -0.126 0.000 1.155 2702 P CA 0.000 62.921 63.100 -0.299 0.000 0.800 2702 P CB 0.000 31.608 31.700 -0.153 0.000 0.726 2703 S N 0.342 115.977 115.700 -0.109 0.000 2.592 2703 S HA 0.802 5.272 4.470 -0.000 0.000 0.271 2703 S C -0.344 174.296 174.600 0.067 0.000 1.326 2703 S CA -0.401 57.733 58.200 -0.111 0.000 1.024 2703 S CB 0.248 63.349 63.200 -0.165 0.000 0.921 2703 S HN 0.530 nan 8.310 nan 0.000 0.527 2704 F N -1.023 118.877 119.950 -0.083 0.000 2.619 2704 F HA 0.750 5.277 4.527 -0.000 0.000 0.308 2704 F C -1.570 174.215 175.800 -0.025 0.000 1.097 2704 F CA -1.457 56.521 58.000 -0.036 0.000 0.953 2704 F CB 0.881 39.860 39.000 -0.035 0.000 1.287 2704 F HN 0.417 nan 8.300 nan 0.000 0.446 2705 V N 2.502 122.483 119.914 0.112 0.000 2.427 2705 V HA 0.325 4.445 4.120 -0.000 0.000 0.286 2705 V C -0.411 175.752 176.094 0.115 0.000 1.034 2705 V CA -0.728 61.581 62.300 0.016 0.000 0.893 2705 V CB 1.392 33.245 31.823 0.049 0.000 0.982 2705 V HN 0.807 nan 8.190 nan 0.000 0.452 2706 N N 6.151 124.870 118.700 0.032 0.000 2.401 2706 N HA 0.244 4.984 4.740 -0.000 0.000 0.255 2706 N C -1.748 173.795 175.510 0.055 0.000 1.110 2706 N CA -1.968 51.132 53.050 0.083 0.000 0.949 2706 N CB 1.734 40.244 38.487 0.038 0.000 1.110 2706 N HN 0.251 nan 8.380 nan 0.000 0.490 2707 P HA -0.154 nan 4.420 nan 0.000 0.216 2707 P C 0.850 178.167 177.300 0.029 0.000 1.150 2707 P CA 1.088 64.215 63.100 0.044 0.000 0.843 2707 P CB 0.402 32.127 31.700 0.041 0.000 0.787 2708 E N -0.061 120.156 120.200 0.029 0.000 2.204 2708 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 2708 E C 1.542 178.148 176.600 0.010 0.000 0.989 2708 E CA 1.456 57.867 56.400 0.018 0.000 0.824 2708 E CB -0.354 29.358 29.700 0.021 0.000 0.756 2708 E HN 0.148 nan 8.360 nan 0.000 0.477 2709 K N -1.119 119.285 120.400 0.007 0.000 2.348 2709 K HA 0.166 4.486 4.320 -0.000 0.000 0.194 2709 K C 0.250 176.845 176.600 -0.008 0.000 1.052 2709 K CA 0.220 56.504 56.287 -0.005 0.000 1.004 2709 K CB 0.313 32.804 32.500 -0.015 0.000 0.873 2709 K HN 0.091 nan 8.250 nan 0.000 0.523 2710 C N 3.781 123.080 119.300 -0.002 0.000 2.576 2710 C HA 0.102 4.562 4.460 -0.000 0.000 0.401 2710 C C 0.671 175.663 174.990 0.004 0.000 1.314 2710 C CA -0.367 58.651 59.018 -0.001 0.000 1.855 2710 C CB -0.220 27.526 27.740 0.010 0.000 2.537 2710 C HN 0.515 nan 8.230 nan 0.000 0.578 2711 D N 2.334 122.733 120.400 -0.001 0.000 2.501 2711 D HA 0.185 4.825 4.640 -0.000 0.000 0.224 2711 D C 1.283 177.584 176.300 0.002 0.000 1.202 2711 D CA 0.435 54.435 54.000 -0.000 0.000 0.829 2711 D CB -0.415 40.381 40.800 -0.006 0.000 1.023 2711 D HN 1.192 nan 8.370 nan 0.000 0.499 2712 G N 0.198 109.001 108.800 0.006 0.000 2.166 2712 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.260 2712 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.260 2712 G C 0.993 175.893 174.900 -0.000 0.000 0.986 2712 G CA -0.001 45.104 45.100 0.009 0.000 0.683 2712 G HN 0.711 nan 8.290 nan 0.000 0.527 2713 C N -1.294 118.002 119.300 -0.007 0.000 4.331 2713 C HA -0.181 4.279 4.460 -0.000 0.000 0.293 2713 C C 2.069 177.051 174.990 -0.014 0.000 1.436 2713 C CA 1.292 60.302 59.018 -0.014 0.000 1.993 2713 C CB -1.501 26.230 27.740 -0.015 0.000 1.266 2713 C HN 0.680 nan 8.230 nan 0.000 0.795 2714 K N -0.190 120.204 120.400 -0.010 0.000 2.555 2714 K HA 0.158 4.477 4.320 -0.000 0.000 0.193 2714 K C 1.517 178.109 176.600 -0.013 0.000 1.032 2714 K CA 1.092 57.374 56.287 -0.009 0.000 1.004 2714 K CB -0.150 32.347 32.500 -0.004 0.000 0.804 2714 K HN 0.778 nan 8.250 nan 0.000 0.496 2715 A N 0.212 123.022 122.820 -0.017 0.000 2.503 2715 A HA 0.274 4.594 4.320 -0.000 0.000 0.263 2715 A C -0.031 177.538 177.584 -0.026 0.000 1.258 2715 A CA -0.157 51.868 52.037 -0.019 0.000 0.936 2715 A CB 0.222 19.211 19.000 -0.019 0.000 1.070 2715 A HN 0.044 nan 8.150 nan 0.000 0.522 2716 L N -1.270 119.936 121.223 -0.029 0.000 2.301 2716 L HA 0.428 4.768 4.340 -0.000 0.000 0.264 2716 L C 0.984 177.829 176.870 -0.041 0.000 1.016 2716 L CA -0.244 54.572 54.840 -0.039 0.000 0.821 2716 L CB 1.248 43.279 42.059 -0.046 0.000 1.346 2716 L HN 0.313 nan 8.230 nan 0.000 0.429 2717 E N 0.558 120.726 120.200 -0.053 0.000 2.208 2717 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 2717 E C -0.165 176.398 176.600 -0.060 0.000 0.988 2717 E CA 0.684 57.052 56.400 -0.055 0.000 0.828 2717 E CB 0.204 29.866 29.700 -0.064 0.000 0.763 2717 E HN 0.457 nan 8.360 nan 0.000 0.478 2718 R N -0.714 119.741 120.500 -0.075 0.000 2.707 2718 R HA 0.348 4.687 4.340 -0.000 0.000 0.272 2718 R C -1.189 175.084 176.300 -0.045 0.000 1.011 2718 R CA -0.735 55.323 56.100 -0.070 0.000 0.893 2718 R CB 0.964 31.185 30.300 -0.131 0.000 1.233 2718 R HN -0.320 nan 8.270 nan 0.000 0.464 2719 T N 2.216 116.765 114.554 -0.008 0.000 2.743 2719 T HA 0.230 4.580 4.350 -0.000 0.000 0.290 2719 T C 1.428 176.159 174.700 0.051 0.000 0.908 2719 T CA 0.229 62.336 62.100 0.011 0.000 1.092 2719 T CB 1.205 70.081 68.868 0.014 0.000 0.882 2719 T HN 0.700 nan 8.240 nan 0.000 0.531 2720 A N 3.152 125.994 122.820 0.037 0.000 1.873 2720 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 2720 A C 2.633 180.288 177.584 0.118 0.000 1.193 2720 A CA 2.105 54.197 52.037 0.091 0.000 0.629 2720 A CB -1.334 17.685 19.000 0.032 0.000 0.826 2720 A HN 1.066 nan 8.150 nan 0.000 0.447 2721 C N -1.003 118.321 119.300 0.040 0.000 2.429 2721 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 2721 C C 2.477 177.466 174.990 -0.003 0.000 1.262 2721 C CA 1.297 60.318 59.018 0.004 0.000 1.733 2721 C CB -1.469 26.253 27.740 -0.029 0.000 2.010 2721 C HN 0.712 nan 8.230 nan 0.000 0.483 2722 E N 0.001 120.206 120.200 0.008 0.000 2.110 2722 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 2722 E C 2.043 178.658 176.600 0.026 0.000 0.988 2722 E CA 1.572 57.969 56.400 -0.005 0.000 0.804 2722 E CB -0.456 29.244 29.700 0.000 0.000 0.745 2722 E HN 0.852 nan 8.360 nan 0.000 0.458 2723 Y N 0.456 120.735 120.300 -0.035 0.000 2.200 2723 Y HA -0.155 4.394 4.550 -0.000 0.000 0.290 2723 Y C 1.981 177.870 175.900 -0.018 0.000 1.137 2723 Y CA 1.400 59.484 58.100 -0.025 0.000 1.163 2723 Y CB -0.184 38.261 38.460 -0.025 0.000 0.988 2723 Y HN 0.092 nan 8.280 nan 0.000 0.518 2724 I N -0.027 120.346 120.570 -0.329 0.000 2.584 2724 I HA -0.020 4.150 4.170 -0.000 0.000 0.255 2724 I C 0.820 176.805 176.117 -0.220 0.000 1.145 2724 I CA 0.152 61.212 61.300 -0.400 0.000 1.462 2724 I CB -0.430 37.493 38.000 -0.129 0.000 1.102 2724 I HN 0.332 nan 8.210 nan 0.000 0.433 2725 C N 4.071 123.295 119.300 -0.128 0.000 2.519 2725 C HA 0.019 4.479 4.460 -0.000 0.000 0.402 2725 C C -0.589 174.353 174.990 -0.081 0.000 1.475 2725 C CA -0.954 58.020 59.018 -0.075 0.000 1.504 2725 C CB -0.407 27.299 27.740 -0.057 0.000 2.454 2725 C HN 0.336 nan 8.230 nan 0.000 0.615 2726 P HA -0.025 nan 4.420 nan 0.000 0.225 2726 P C 0.748 178.009 177.300 -0.066 0.000 1.148 2726 P CA 1.190 64.252 63.100 -0.062 0.000 0.779 2726 P CB 0.022 31.700 31.700 -0.038 0.000 0.780 2727 N N -0.773 117.901 118.700 -0.044 0.000 2.235 2727 N HA 0.035 4.775 4.740 -0.000 0.000 0.231 2727 N C -0.418 175.070 175.510 -0.037 0.000 1.177 2727 N CA -0.044 52.981 53.050 -0.042 0.000 0.874 2727 N CB -0.592 37.883 38.487 -0.020 0.000 1.097 2727 N HN -0.190 nan 8.380 nan 0.000 0.518 2728 D N -0.066 120.305 120.400 -0.047 0.000 2.708 2728 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 2728 D C 0.449 176.717 176.300 -0.053 0.000 1.146 2728 D CA 0.562 54.532 54.000 -0.051 0.000 0.662 2728 D CB -1.002 39.772 40.800 -0.043 0.000 1.059 2728 D HN 0.377 nan 8.370 nan 0.000 0.428 2729 L N -0.931 120.260 121.223 -0.053 0.000 2.253 2729 L HA 0.158 4.498 4.340 -0.000 0.000 0.205 2729 L C 1.234 178.030 176.870 -0.123 0.000 1.078 2729 L CA 0.070 54.874 54.840 -0.060 0.000 0.805 2729 L CB -0.250 41.795 42.059 -0.023 0.000 0.963 2729 L HN 0.165 nan 8.230 nan 0.000 0.459 2730 M N 0.721 120.250 119.600 -0.119 0.000 2.188 2730 M HA 0.256 4.736 4.480 -0.000 0.000 0.354 2730 M C 0.038 176.217 176.300 -0.203 0.000 1.342 2730 M CA 0.775 55.978 55.300 -0.163 0.000 1.117 2730 M CB 0.407 32.947 32.600 -0.101 0.000 1.670 2730 M HN -0.070 nan 8.290 nan 0.000 0.466 2731 T N 3.240 117.587 114.554 -0.345 0.000 2.816 2731 T HA 0.735 5.085 4.350 -0.000 0.000 0.299 2731 T C -1.254 173.271 174.700 -0.292 0.000 1.230 2731 T CA -0.680 61.237 62.100 -0.304 0.000 1.007 2731 T CB 1.375 70.043 68.868 -0.332 0.000 1.289 2731 T HN 0.574 nan 8.240 nan 0.000 0.508 2732 L N 2.419 123.581 121.223 -0.102 0.000 2.325 2732 L HA 0.476 4.816 4.340 -0.000 0.000 0.279 2732 L C -0.307 176.663 176.870 0.167 0.000 1.054 2732 L CA -0.810 54.048 54.840 0.031 0.000 0.804 2732 L CB 1.375 43.452 42.059 0.029 0.000 1.200 2732 L HN 0.631 nan 8.230 nan 0.000 0.436 2733 D N 2.315 122.876 120.400 0.269 0.000 2.441 2733 D HA 0.102 4.741 4.640 -0.000 0.000 0.221 2733 D C 0.728 177.096 176.300 0.114 0.000 1.156 2733 D CA -0.292 53.855 54.000 0.244 0.000 0.896 2733 D CB 1.136 42.037 40.800 0.169 0.000 1.028 2733 D HN 0.292 nan 8.370 nan 0.000 0.509 2734 K N 2.113 122.566 120.400 0.087 0.000 2.286 2734 K HA -0.208 4.112 4.320 -0.000 0.000 0.203 2734 K C 1.500 178.122 176.600 0.037 0.000 1.045 2734 K CA 1.139 57.457 56.287 0.052 0.000 0.935 2734 K CB 0.145 32.670 32.500 0.042 0.000 0.737 2734 K HN 0.339 nan 8.250 nan 0.000 0.460 2735 E N 1.487 121.708 120.200 0.034 0.000 2.006 2735 E HA -0.139 4.210 4.350 -0.000 0.000 0.192 2735 E C 1.225 177.835 176.600 0.017 0.000 0.993 2735 E CA 1.718 58.129 56.400 0.017 0.000 0.808 2735 E CB 0.073 29.776 29.700 0.005 0.000 0.764 2735 E HN 0.224 nan 8.360 nan 0.000 0.449 2736 K N -0.772 119.640 120.400 0.021 0.000 2.305 2736 K HA 0.080 4.400 4.320 -0.000 0.000 0.199 2736 K C 0.348 176.965 176.600 0.029 0.000 1.047 2736 K CA 0.631 56.931 56.287 0.020 0.000 0.976 2736 K CB 0.127 32.639 32.500 0.020 0.000 0.765 2736 K HN 0.109 nan 8.250 nan 0.000 0.474 2737 M N 0.892 120.515 119.600 0.040 0.000 2.503 2737 M HA -0.183 4.296 4.480 -0.000 0.000 0.208 2737 M C -1.508 174.817 176.300 0.042 0.000 0.434 2737 M CA 0.989 56.311 55.300 0.037 0.000 0.551 2737 M CB -1.244 31.370 32.600 0.023 0.000 2.025 2737 M HN -0.017 nan 8.290 nan 0.000 0.827 2738 K N -0.250 120.189 120.400 0.065 0.000 2.469 2738 K HA 0.875 5.195 4.320 -0.000 0.000 0.254 2738 K C -0.190 176.485 176.600 0.124 0.000 0.939 2738 K CA -0.312 56.019 56.287 0.073 0.000 0.812 2738 K CB 1.857 34.396 32.500 0.064 0.000 1.301 2738 K HN 0.271 nan 8.250 nan 0.000 0.433 2739 A N 1.636 124.513 122.820 0.095 0.000 2.272 2739 A HA 0.639 4.958 4.320 -0.000 0.000 0.275 2739 A C -1.008 176.696 177.584 0.199 0.000 1.096 2739 A CA 0.038 52.129 52.037 0.089 0.000 0.822 2739 A CB 0.032 19.034 19.000 0.004 0.000 1.088 2739 A HN 0.752 nan 8.150 nan 0.000 0.495 2740 Y N -1.081 119.226 120.300 0.011 0.000 2.641 2740 Y HA 0.514 5.064 4.550 -0.000 0.000 0.333 2740 Y C -0.923 174.987 175.900 0.016 0.000 1.174 2740 Y CA -1.423 56.689 58.100 0.020 0.000 1.057 2740 Y CB 0.945 39.419 38.460 0.023 0.000 1.322 2740 Y HN 0.534 nan 8.280 nan 0.000 0.457 2741 N N 2.676 121.445 118.700 0.115 0.000 2.406 2741 N HA 0.138 4.878 4.740 -0.000 0.000 0.251 2741 N C 0.733 176.315 175.510 0.119 0.000 1.069 2741 N CA -0.329 52.735 53.050 0.024 0.000 0.947 2741 N CB 0.984 39.507 38.487 0.060 0.000 1.111 2741 N HN 0.980 nan 8.380 nan 0.000 0.497 2742 R N 2.399 122.880 120.500 -0.031 0.000 2.276 2742 R HA 0.034 4.374 4.340 -0.000 0.000 0.203 2742 R C -0.033 176.336 176.300 0.114 0.000 1.017 2742 R CA 0.881 57.051 56.100 0.117 0.000 1.010 2742 R CB 0.218 30.506 30.300 -0.020 0.000 0.900 2742 R HN 0.547 nan 8.270 nan 0.000 0.469 2743 E N 0.931 121.174 120.200 0.071 0.000 3.079 2743 E HA 0.158 4.508 4.350 -0.000 0.000 0.329 2743 E C -2.161 174.480 176.600 0.070 0.000 1.166 2743 E CA -1.527 54.913 56.400 0.067 0.000 0.876 2743 E CB 1.321 31.051 29.700 0.049 0.000 1.479 2743 E HN -0.026 nan 8.360 nan 0.000 0.384 2744 P HA -0.189 nan 4.420 nan 0.000 0.218 2744 P C 0.739 178.109 177.300 0.117 0.000 1.146 2744 P CA 1.269 64.414 63.100 0.076 0.000 0.813 2744 P CB 0.169 31.905 31.700 0.060 0.000 0.778 2745 D N -2.049 118.420 120.400 0.114 0.000 2.352 2745 D HA -0.057 4.583 4.640 -0.000 0.000 0.232 2745 D C 1.331 177.719 176.300 0.147 0.000 1.055 2745 D CA 0.452 54.539 54.000 0.144 0.000 0.891 2745 D CB -0.574 40.285 40.800 0.099 0.000 0.897 2745 D HN 0.121 nan 8.370 nan 0.000 0.529 2746 M N 0.210 119.889 119.600 0.133 0.000 2.347 2746 M HA 0.149 4.629 4.480 -0.000 0.000 0.302 2746 M C -0.194 176.203 176.300 0.161 0.000 1.051 2746 M CA -0.442 54.929 55.300 0.120 0.000 0.988 2746 M CB 0.291 32.931 32.600 0.067 0.000 1.475 2746 M HN 0.130 nan 8.290 nan 0.000 0.530 2747 C N 0.945 120.369 119.300 0.208 0.000 2.499 2747 C HA 0.157 4.617 4.460 -0.000 0.000 0.386 2747 C C 1.070 176.306 174.990 0.409 0.000 1.293 2747 C CA -0.252 58.899 59.018 0.221 0.000 1.884 2747 C CB -0.144 27.659 27.740 0.105 0.000 2.509 2747 C HN 0.756 nan 8.230 nan 0.000 0.566 2748 W N 3.024 124.419 121.300 0.159 0.000 3.290 2748 W HA 0.243 4.903 4.660 -0.000 0.000 0.287 2748 W C 1.187 177.855 176.519 0.248 0.000 1.288 2748 W CA 0.246 57.717 57.345 0.211 0.000 1.725 2748 W CB -0.425 29.112 29.460 0.128 0.000 1.103 2748 W HN 0.891 nan 8.180 nan 0.000 0.670 2749 E N -0.787 119.562 120.200 0.248 0.000 2.320 2749 E HA -0.309 4.041 4.350 -0.000 0.000 0.234 2749 E C 1.300 178.034 176.600 0.222 0.000 1.183 2749 E CA 0.637 57.093 56.400 0.094 0.000 0.713 2749 E CB -1.755 27.980 29.700 0.058 0.000 1.226 2749 E HN 0.494 nan 8.360 nan 0.000 0.382 2750 C N -2.026 117.435 119.300 0.267 0.000 2.539 2750 C HA 0.079 4.539 4.460 -0.000 0.000 0.268 2750 C C 1.278 176.515 174.990 0.413 0.000 1.395 2750 C CA 0.371 59.582 59.018 0.322 0.000 1.757 2750 C CB -0.789 27.215 27.740 0.441 0.000 1.851 2750 C HN 0.706 nan 8.230 nan 0.000 0.545 2751 Y N 0.791 121.159 120.300 0.113 0.000 4.798 2751 Y HA -0.291 4.259 4.550 -0.000 0.000 0.237 2751 Y C 1.899 177.846 175.900 0.078 0.000 1.017 2751 Y CA 0.839 59.003 58.100 0.107 0.000 2.010 2751 Y CB -2.442 36.140 38.460 0.203 0.000 1.582 2751 Y HN 0.466 nan 8.280 nan 0.000 0.621 2752 S N -0.639 115.167 115.700 0.176 0.000 2.356 2752 S HA -0.267 4.203 4.470 -0.000 0.000 0.223 2752 S C 2.145 176.771 174.600 0.044 0.000 1.032 2752 S CA 1.440 59.704 58.200 0.108 0.000 1.005 2752 S CB -0.617 62.632 63.200 0.082 0.000 0.867 2752 S HN 0.792 nan 8.310 nan 0.000 0.449 2753 C N 0.873 120.177 119.300 0.008 0.000 2.429 2753 C HA 0.054 4.514 4.460 -0.000 0.000 0.277 2753 C C 2.392 177.355 174.990 -0.044 0.000 1.262 2753 C CA 0.125 59.126 59.018 -0.028 0.000 1.733 2753 C CB -1.566 26.140 27.740 -0.057 0.000 2.010 2753 C HN 0.316 nan 8.230 nan 0.000 0.483 2754 V N 2.028 121.910 119.914 -0.054 0.000 2.295 2754 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 2754 V C 2.895 178.968 176.094 -0.033 0.000 1.049 2754 V CA 2.542 64.806 62.300 -0.060 0.000 1.024 2754 V CB -0.732 31.074 31.823 -0.029 0.000 0.648 2754 V HN 0.598 nan 8.190 nan 0.000 0.447 2755 K N -0.629 119.772 120.400 0.002 0.000 2.148 2755 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 2755 K C 1.815 178.381 176.600 -0.057 0.000 1.050 2755 K CA 1.165 57.425 56.287 -0.044 0.000 0.942 2755 K CB -0.172 32.319 32.500 -0.015 0.000 0.724 2755 K HN 0.304 nan 8.250 nan 0.000 0.446 2756 M N 0.024 119.605 119.600 -0.032 0.000 2.495 2756 M HA 0.034 4.514 4.480 -0.000 0.000 0.237 2756 M C 0.530 176.809 176.300 -0.035 0.000 1.131 2756 M CA -0.122 55.159 55.300 -0.031 0.000 1.032 2756 M CB -0.756 31.852 32.600 0.013 0.000 1.513 2756 M HN 0.053 nan 8.290 nan 0.000 0.488 2757 C N 5.838 125.111 119.300 -0.045 0.000 2.540 2757 C HA 0.225 4.684 4.460 -0.000 0.000 0.377 2757 C C -0.263 174.694 174.990 -0.055 0.000 1.274 2757 C CA -1.231 57.758 59.018 -0.048 0.000 1.718 2757 C CB -0.039 27.665 27.740 -0.060 0.000 2.391 2757 C HN 0.343 nan 8.230 nan 0.000 0.565 2758 P HA -0.127 nan 4.420 nan 0.000 0.225 2758 P C 0.795 178.066 177.300 -0.049 0.000 1.148 2758 P CA 1.498 64.566 63.100 -0.054 0.000 0.779 2758 P CB 0.136 31.806 31.700 -0.050 0.000 0.780 2759 Q N -1.149 118.624 119.800 -0.046 0.000 2.319 2759 Q HA 0.196 4.536 4.340 -0.000 0.000 0.202 2759 Q C 1.436 177.408 176.000 -0.048 0.000 0.896 2759 Q CA 0.603 56.381 55.803 -0.041 0.000 0.942 2759 Q CB -0.368 28.350 28.738 -0.033 0.000 1.083 2759 Q HN 0.318 nan 8.270 nan 0.000 0.510 2760 G N 1.418 110.183 108.800 -0.059 0.000 2.305 2760 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.287 2760 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.287 2760 G C 0.812 175.667 174.900 -0.076 0.000 1.036 2760 G CA 0.561 45.619 45.100 -0.069 0.000 0.887 2760 G HN 0.474 nan 8.290 nan 0.000 0.505 2761 A N -1.041 121.732 122.820 -0.078 0.000 2.178 2761 A HA 0.606 4.926 4.320 -0.000 0.000 0.211 2761 A C 1.123 178.616 177.584 -0.152 0.000 1.157 2761 A CA 0.620 52.607 52.037 -0.083 0.000 0.780 2761 A CB 0.180 19.149 19.000 -0.051 0.000 0.828 2761 A HN 0.696 nan 8.150 nan 0.000 0.476 2762 I N 0.086 120.546 120.570 -0.183 0.000 2.412 2762 I HA 0.411 4.581 4.170 -0.000 0.000 0.296 2762 I C -0.562 175.330 176.117 -0.375 0.000 0.987 2762 I CA -0.651 60.473 61.300 -0.292 0.000 1.180 2762 I CB 1.596 39.470 38.000 -0.211 0.000 1.340 2762 I HN 0.049 nan 8.210 nan 0.000 0.455 2763 D N 4.034 124.029 120.400 -0.675 0.000 2.636 2763 D HA 0.621 5.261 4.640 -0.000 0.000 0.275 2763 D C -1.485 174.448 176.300 -0.613 0.000 1.130 2763 D CA -0.363 53.287 54.000 -0.582 0.000 1.031 2763 D CB 2.659 43.109 40.800 -0.583 0.000 1.451 2763 D HN 0.123 nan 8.370 nan 0.000 0.505 2764 V N 1.555 121.303 119.914 -0.277 0.000 2.588 2764 V HA 0.513 4.632 4.120 -0.000 0.000 0.304 2764 V C -0.300 175.881 176.094 0.144 0.000 1.042 2764 V CA -0.820 61.386 62.300 -0.157 0.000 0.877 2764 V CB 1.830 33.371 31.823 -0.470 0.000 0.996 2764 V HN 0.430 nan 8.190 nan 0.000 0.425 2765 R N 3.147 123.767 120.500 0.201 0.000 2.275 2765 R HA 0.439 4.779 4.340 -0.000 0.000 0.326 2765 R C 0.336 176.595 176.300 -0.068 0.000 0.973 2765 R CA -0.235 55.930 56.100 0.107 0.000 0.854 2765 R CB 1.180 31.483 30.300 0.005 0.000 1.156 2765 R HN 0.938 nan 8.270 nan 0.000 0.487 2766 G N 3.658 112.421 108.800 -0.061 0.000 2.349 2766 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.232 2766 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.232 2766 G C -0.378 174.386 174.900 -0.227 0.000 1.240 2766 G CA 0.028 45.045 45.100 -0.138 0.000 0.870 2766 G HN 0.562 nan 8.290 nan 0.000 0.528 2767 Y N 0.634 120.762 120.300 -0.288 0.000 2.895 2767 Y HA 0.014 4.564 4.550 -0.000 0.000 0.334 2767 Y C 1.968 177.635 175.900 -0.388 0.000 1.261 2767 Y CA 0.379 58.274 58.100 -0.342 0.000 1.560 2767 Y CB 0.343 38.537 38.460 -0.444 0.000 1.253 2767 Y HN 0.437 nan 8.280 nan 0.000 0.582 2768 V N -0.853 119.016 119.914 -0.074 0.000 2.720 2768 V HA -0.235 3.885 4.120 -0.000 0.000 0.256 2768 V C 1.170 177.222 176.094 -0.071 0.000 1.082 2768 V CA 1.977 64.233 62.300 -0.074 0.000 1.101 2768 V CB -0.385 31.416 31.823 -0.037 0.000 0.693 2768 V HN 0.754 nan 8.190 nan 0.000 0.479 2769 D N 1.094 121.447 120.400 -0.078 0.000 2.158 2769 D HA -0.184 4.455 4.640 -0.000 0.000 0.197 2769 D C 1.648 177.987 176.300 0.065 0.000 0.995 2769 D CA 2.550 56.546 54.000 -0.008 0.000 0.846 2769 D CB -0.313 40.504 40.800 0.027 0.000 0.941 2769 D HN 0.943 nan 8.370 nan 0.000 0.456 2770 Y N -2.760 117.573 120.300 0.055 0.000 2.610 2770 Y HA 0.514 5.064 4.550 -0.000 0.000 0.254 2770 Y C -0.317 175.608 175.900 0.042 0.000 1.110 2770 Y CA -0.798 57.323 58.100 0.036 0.000 1.238 2770 Y CB -0.099 38.373 38.460 0.020 0.000 1.322 2770 Y HN -0.308 nan 8.280 nan 0.000 0.547 2771 S N 3.970 119.651 115.700 -0.032 0.000 2.422 2771 S HA 0.510 4.980 4.470 -0.000 0.000 0.308 2771 S C -2.534 172.079 174.600 0.021 0.000 1.097 2771 S CA -0.962 57.257 58.200 0.032 0.000 1.099 2771 S CB 0.956 64.112 63.200 -0.074 0.000 0.976 2771 S HN 0.097 nan 8.310 nan 0.000 0.471 2772 P HA 0.246 nan 4.420 nan 0.000 0.274 2772 P C -0.325 176.983 177.300 0.012 0.000 1.237 2772 P CA -0.545 62.570 63.100 0.026 0.000 0.793 2772 P CB 0.468 32.188 31.700 0.033 0.000 0.977 2773 L N 0.644 121.870 121.223 0.004 0.000 2.473 2773 L HA 0.312 4.652 4.340 -0.000 0.000 0.268 2773 L C 1.754 178.633 176.870 0.015 0.000 1.215 2773 L CA 0.954 55.793 54.840 -0.001 0.000 0.823 2773 L CB -0.398 41.655 42.059 -0.010 0.000 1.099 2773 L HN 0.811 nan 8.230 nan 0.000 0.483 2774 G N 0.673 109.486 108.800 0.022 0.000 2.284 2774 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 2774 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 2774 G C 0.443 175.375 174.900 0.052 0.000 1.009 2774 G CA -0.294 44.830 45.100 0.039 0.000 0.625 2774 G HN 1.025 nan 8.290 nan 0.000 0.501 2775 G N 0.145 108.967 108.800 0.038 0.000 2.476 2775 G HA2 0.826 4.786 3.960 -0.000 0.000 0.269 2775 G HA3 0.826 4.786 3.960 -0.000 0.000 0.269 2775 G C -0.129 174.820 174.900 0.081 0.000 1.195 2775 G CA 0.607 45.727 45.100 0.034 0.000 0.843 2775 G HN 1.749 nan 8.290 nan 0.000 0.545 2776 A N -0.369 122.514 122.820 0.105 0.000 2.594 2776 A HA 0.571 4.891 4.320 -0.000 0.000 0.296 2776 A C -1.109 176.593 177.584 0.197 0.000 1.061 2776 A CA -0.520 51.614 52.037 0.162 0.000 0.689 2776 A CB 1.075 20.173 19.000 0.162 0.000 1.280 2776 A HN 1.064 nan 8.150 nan 0.000 0.406 2777 C N 1.771 121.237 119.300 0.277 0.000 2.346 2777 C HA 0.672 5.132 4.460 -0.000 0.000 0.326 2777 C C -0.293 174.980 174.990 0.471 0.000 1.224 2777 C CA -0.540 58.681 59.018 0.339 0.000 1.408 2777 C CB 0.555 28.401 27.740 0.176 0.000 2.089 2777 C HN 0.649 nan 8.230 nan 0.000 0.456 2778 V N 6.719 126.868 119.914 0.392 0.000 2.378 2778 V HA 0.519 4.639 4.120 -0.000 0.000 0.288 2778 V C -2.093 173.990 176.094 -0.019 0.000 1.016 2778 V CA -1.109 61.313 62.300 0.203 0.000 0.840 2778 V CB 1.771 33.660 31.823 0.110 0.000 0.994 2778 V HN 0.711 nan 8.190 nan 0.000 0.431 2779 P HA 0.577 nan 4.420 nan 0.000 0.290 2779 P C -1.179 175.838 177.300 -0.471 0.000 1.283 2779 P CA -0.907 61.628 63.100 -0.942 0.000 0.869 2779 P CB 2.011 32.748 31.700 -1.605 0.000 1.100 2780 M N 1.755 121.092 119.600 -0.438 0.000 1.996 2780 M HA 0.316 4.796 4.480 -0.000 0.000 0.268 2780 M C 0.029 176.187 176.300 -0.238 0.000 0.888 2780 M CA -0.365 54.785 55.300 -0.250 0.000 0.939 2780 M CB 2.003 34.503 32.600 -0.167 0.000 1.736 2780 M HN 0.266 nan 8.290 nan 0.000 0.407 2781 R N 1.223 121.594 120.500 -0.215 0.000 2.265 2781 R HA 0.604 4.944 4.340 -0.000 0.000 0.314 2781 R C 0.282 176.521 176.300 -0.101 0.000 1.053 2781 R CA 0.094 56.104 56.100 -0.150 0.000 0.931 2781 R CB 0.945 31.162 30.300 -0.137 0.000 1.024 2781 R HN 0.780 nan 8.270 nan 0.000 0.457 2782 G N 0.505 109.274 108.800 -0.051 0.000 2.849 2782 G HA2 0.085 4.045 3.960 -0.000 0.000 0.174 2782 G HA3 0.085 4.045 3.960 -0.000 0.000 0.174 2782 G C 0.556 175.460 174.900 0.008 0.000 1.370 2782 G CA 0.261 45.345 45.100 -0.028 0.000 1.040 2782 G HN 0.640 nan 8.290 nan 0.000 0.582 2783 T N -3.056 111.547 114.554 0.081 0.000 3.034 2783 T HA 0.065 4.414 4.350 -0.000 0.000 0.248 2783 T C 2.107 177.045 174.700 0.397 0.000 1.040 2783 T CA 1.503 63.743 62.100 0.234 0.000 1.107 2783 T CB -0.047 68.947 68.868 0.211 0.000 0.932 2783 T HN 0.639 nan 8.240 nan 0.000 0.474 2784 S N 1.100 116.930 115.700 0.216 0.000 2.520 2784 S HA 0.307 4.777 4.470 -0.000 0.000 0.219 2784 S C -0.103 174.587 174.600 0.150 0.000 1.028 2784 S CA -0.102 58.201 58.200 0.171 0.000 0.921 2784 S CB -0.028 63.235 63.200 0.106 0.000 0.844 2784 S HN 0.736 nan 8.310 nan 0.000 0.495 2785 D N -0.081 120.399 120.400 0.133 0.000 2.626 2785 D HA 0.614 5.254 4.640 -0.000 0.000 0.278 2785 D C -1.202 175.150 176.300 0.087 0.000 1.211 2785 D CA -0.747 53.327 54.000 0.123 0.000 0.903 2785 D CB 0.948 41.803 40.800 0.092 0.000 1.408 2785 D HN 0.214 nan 8.370 nan 0.000 0.454 2786 I N -0.552 120.068 120.570 0.084 0.000 2.619 2786 I HA 0.478 4.648 4.170 -0.000 0.000 0.292 2786 I C -1.432 174.630 176.117 -0.090 0.000 1.100 2786 I CA -1.038 60.252 61.300 -0.016 0.000 1.043 2786 I CB 1.508 39.534 38.000 0.042 0.000 1.239 2786 I HN 0.381 nan 8.210 nan 0.000 0.420 2787 M N 6.229 125.707 119.600 -0.203 0.000 2.404 2787 M HA 0.406 4.886 4.480 -0.000 0.000 0.338 2787 M C -1.773 174.374 176.300 -0.255 0.000 1.150 2787 M CA -0.272 54.925 55.300 -0.172 0.000 1.016 2787 M CB 1.805 34.333 32.600 -0.120 0.000 1.672 2787 M HN 0.462 nan 8.290 nan 0.000 0.448 2788 W N 0.239 121.492 121.300 -0.079 0.000 2.915 2788 W HA 0.528 5.188 4.660 -0.000 0.000 0.337 2788 W C -0.845 175.698 176.519 0.040 0.000 1.102 2788 W CA -0.393 56.961 57.345 0.015 0.000 1.224 2788 W CB 2.243 31.756 29.460 0.089 0.000 1.416 2788 W HN 0.347 nan 8.180 nan 0.000 0.503 2789 T N 2.478 117.234 114.554 0.337 0.000 2.840 2789 T HA 0.477 4.827 4.350 -0.000 0.000 0.287 2789 T C -1.069 173.796 174.700 0.275 0.000 0.991 2789 T CA -0.562 61.662 62.100 0.206 0.000 0.964 2789 T CB 1.036 69.970 68.868 0.110 0.000 0.954 2789 T HN 0.095 nan 8.240 nan 0.000 0.438 2790 V N 4.270 124.341 119.914 0.263 0.000 2.347 2790 V HA 0.486 4.606 4.120 -0.000 0.000 0.280 2790 V C 0.129 176.388 176.094 0.275 0.000 1.021 2790 V CA -0.812 61.660 62.300 0.287 0.000 0.847 2790 V CB 1.407 33.451 31.823 0.368 0.000 0.990 2790 V HN 0.691 nan 8.190 nan 0.000 0.444 2791 K N 4.202 124.747 120.400 0.241 0.000 2.339 2791 K HA 0.491 4.811 4.320 -0.000 0.000 0.264 2791 K C -1.194 175.567 176.600 0.267 0.000 0.986 2791 K CA -0.600 55.829 56.287 0.237 0.000 0.866 2791 K CB 0.864 33.458 32.500 0.156 0.000 1.103 2791 K HN 0.517 nan 8.250 nan 0.000 0.441 2792 Y N 2.178 122.515 120.300 0.062 0.000 2.314 2792 Y HA 0.097 4.647 4.550 -0.000 0.000 0.334 2792 Y C 1.758 177.688 175.900 0.051 0.000 1.266 2792 Y CA -0.410 57.724 58.100 0.058 0.000 1.391 2792 Y CB 0.897 39.386 38.460 0.048 0.000 1.306 2792 Y HN 0.624 nan 8.280 nan 0.000 0.558 2793 R N 1.386 121.968 120.500 0.137 0.000 2.105 2793 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 2793 R C 1.077 177.446 176.300 0.115 0.000 1.135 2793 R CA 2.013 58.170 56.100 0.095 0.000 0.967 2793 R CB -0.229 30.107 30.300 0.058 0.000 0.861 2793 R HN 0.880 nan 8.270 nan 0.000 0.442 2794 N N -0.848 117.948 118.700 0.159 0.000 2.521 2794 N HA 0.037 4.777 4.740 -0.000 0.000 0.188 2794 N C 0.984 176.550 175.510 0.094 0.000 1.146 2794 N CA 1.048 54.167 53.050 0.115 0.000 0.893 2794 N CB 0.529 39.085 38.487 0.114 0.000 0.975 2794 N HN 0.415 nan 8.380 nan 0.000 0.451 2795 G N -0.417 108.453 108.800 0.117 0.000 2.232 2795 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.226 2795 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.226 2795 G C -0.031 174.906 174.900 0.063 0.000 0.996 2795 G CA 0.082 45.230 45.100 0.081 0.000 0.626 2795 G HN 0.660 nan 8.290 nan 0.000 0.509 2796 K N 0.773 121.200 120.400 0.045 0.000 2.485 2796 K HA 0.410 4.729 4.320 -0.000 0.000 0.277 2796 K C -0.267 176.331 176.600 -0.004 0.000 0.990 2796 K CA 0.225 56.473 56.287 -0.065 0.000 0.994 2796 K CB 0.490 32.809 32.500 -0.302 0.000 0.906 2796 K HN 0.144 nan 8.250 nan 0.000 0.488 2797 V N 6.350 126.242 119.914 -0.036 0.000 2.531 2797 V HA 0.369 4.489 4.120 -0.000 0.000 0.301 2797 V C -0.416 175.641 176.094 -0.061 0.000 1.034 2797 V CA -0.854 61.448 62.300 0.004 0.000 0.865 2797 V CB 1.456 33.283 31.823 0.006 0.000 0.995 2797 V HN 0.672 nan 8.190 nan 0.000 0.424 2798 L N 5.272 126.472 121.223 -0.039 0.000 2.334 2798 L HA 0.722 5.062 4.340 -0.000 0.000 0.276 2798 L C -0.135 176.557 176.870 -0.298 0.000 1.014 2798 L CA -0.731 53.985 54.840 -0.205 0.000 0.815 2798 L CB 2.082 44.087 42.059 -0.089 0.000 1.268 2798 L HN 0.507 nan 8.230 nan 0.000 0.428 2799 R N 2.383 122.538 120.500 -0.575 0.000 2.561 2799 R HA 0.699 5.039 4.340 -0.000 0.000 0.297 2799 R C -1.613 174.260 176.300 -0.713 0.000 0.969 2799 R CA -0.556 55.288 56.100 -0.427 0.000 0.879 2799 R CB 2.140 32.307 30.300 -0.222 0.000 1.178 2799 R HN 0.340 nan 8.270 nan 0.000 0.445 2800 F N 0.739 120.649 119.950 -0.067 0.000 2.620 2800 F HA 0.535 5.062 4.527 -0.000 0.000 0.320 2800 F C -0.113 175.421 175.800 -0.443 0.000 1.069 2800 F CA -0.977 56.870 58.000 -0.255 0.000 0.953 2800 F CB 2.303 41.099 39.000 -0.340 0.000 1.322 2800 F HN 0.141 nan 8.300 nan 0.000 0.479 2801 K N 2.114 122.267 120.400 -0.413 0.000 2.581 2801 K HA 0.597 4.917 4.320 -0.000 0.000 0.249 2801 K C -2.220 174.191 176.600 -0.314 0.000 0.966 2801 K CA -0.350 55.727 56.287 -0.349 0.000 0.811 2801 K CB 1.365 33.804 32.500 -0.102 0.000 1.223 2801 K HN 0.612 nan 8.250 nan 0.000 0.438 2802 F N 1.731 121.795 119.950 0.191 0.000 2.563 2802 F HA 0.608 5.135 4.527 -0.000 0.000 0.316 2802 F C 0.402 176.274 175.800 0.120 0.000 1.076 2802 F CA -1.420 56.667 58.000 0.145 0.000 0.921 2802 F CB 1.946 41.037 39.000 0.151 0.000 1.209 2802 F HN 0.503 nan 8.300 nan 0.000 0.462 2803 A N 1.841 124.835 122.820 0.289 0.000 2.386 2803 A HA 0.553 4.873 4.320 -0.000 0.000 0.248 2803 A C 0.562 178.263 177.584 0.194 0.000 1.082 2803 A CA -0.251 51.898 52.037 0.187 0.000 0.789 2803 A CB 0.135 19.213 19.000 0.129 0.000 1.025 2803 A HN 0.962 nan 8.150 nan 0.000 0.490 2804 I N -2.599 118.074 120.570 0.172 0.000 4.624 2804 I HA 0.489 4.659 4.170 -0.000 0.000 0.327 2804 I C 0.414 176.606 176.117 0.125 0.000 1.295 2804 I CA -0.145 61.266 61.300 0.184 0.000 1.267 2804 I CB 0.320 38.472 38.000 0.254 0.000 1.249 2804 I HN 0.556 nan 8.210 nan 0.000 0.440 2805 R N 1.100 121.647 120.500 0.077 0.000 2.604 2805 R HA 0.289 4.629 4.340 -0.000 0.000 0.261 2805 R C -0.025 176.244 176.300 -0.052 0.000 1.080 2805 R CA 0.436 56.501 56.100 -0.058 0.000 0.917 2805 R CB 1.537 31.688 30.300 -0.249 0.000 1.252 2805 R HN 0.184 nan 8.270 nan 0.000 0.456 2806 T N -1.797 112.707 114.554 -0.084 0.000 3.069 2806 T HA 0.124 4.473 4.350 -0.000 0.000 0.252 2806 T C 0.479 175.132 174.700 -0.079 0.000 1.053 2806 T CA 0.611 62.678 62.100 -0.055 0.000 0.964 2806 T CB 0.031 68.876 68.868 -0.039 0.000 1.005 2806 T HN 0.603 nan 8.240 nan 0.000 0.532 2807 T N -0.672 113.795 114.554 -0.146 0.000 2.916 2807 T HA 0.689 5.039 4.350 -0.000 0.000 0.292 2807 T C -3.363 171.221 174.700 -0.193 0.000 1.064 2807 T CA -2.231 59.782 62.100 -0.146 0.000 1.011 2807 T CB 1.564 70.336 68.868 -0.160 0.000 1.152 2807 T HN -0.190 nan 8.240 nan 0.000 0.510 2808 P HA 0.206 nan 4.420 nan 0.000 0.271 2808 P C -0.814 176.419 177.300 -0.112 0.000 1.218 2808 P CA -0.384 62.685 63.100 -0.051 0.000 0.780 2808 P CB 0.256 31.957 31.700 0.002 0.000 0.901 2809 W N 1.710 123.008 121.300 -0.003 0.000 2.210 2809 W HA 0.356 5.015 4.660 -0.000 0.000 0.330 2809 W C 1.546 178.059 176.519 -0.010 0.000 1.334 2809 W CA 1.670 59.013 57.345 -0.003 0.000 1.227 2809 W CB -0.234 29.226 29.460 0.001 0.000 1.178 2809 W HN 0.755 nan 8.180 nan 0.000 0.560 2810 G N 1.098 109.993 108.800 0.157 0.000 2.143 2810 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.248 2810 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.248 2810 G C 0.894 175.801 174.900 0.011 0.000 0.991 2810 G CA 0.555 45.709 45.100 0.090 0.000 0.689 2810 G HN 0.803 nan 8.290 nan 0.000 0.522 2811 S N -0.967 114.711 115.700 -0.036 0.000 2.556 2811 S HA 0.443 4.913 4.470 -0.000 0.000 0.216 2811 S C 1.021 175.569 174.600 -0.086 0.000 0.970 2811 S CA -0.122 58.044 58.200 -0.056 0.000 0.912 2811 S CB 0.264 63.425 63.200 -0.064 0.000 0.790 2811 S HN 0.509 nan 8.310 nan 0.000 0.504 2812 I N 2.447 122.955 120.570 -0.104 0.000 2.618 2812 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 2812 I C 0.240 176.267 176.117 -0.151 0.000 1.146 2812 I CA 0.394 61.614 61.300 -0.132 0.000 1.425 2812 I CB 0.497 38.414 38.000 -0.139 0.000 1.383 2812 I HN 0.262 nan 8.210 nan 0.000 0.562 2813 Q N 8.609 128.300 119.800 -0.181 0.000 2.506 2813 Q HA 0.218 4.558 4.340 -0.000 0.000 0.242 2813 Q C -1.442 174.350 176.000 -0.347 0.000 1.060 2813 Q CA -1.726 53.947 55.803 -0.217 0.000 0.826 2813 Q CB 1.307 29.947 28.738 -0.164 0.000 1.169 2813 Q HN 0.475 nan 8.270 nan 0.000 0.521 2814 P HA -0.231 nan 4.420 nan 0.000 0.219 2814 P C 0.132 176.844 177.300 -0.981 0.000 1.158 2814 P CA 1.742 64.352 63.100 -0.817 0.000 0.895 2814 P CB 0.106 31.085 31.700 -1.203 0.000 0.792 2815 F N -0.749 118.955 119.950 -0.409 0.000 2.855 2815 F HA 0.297 4.824 4.527 -0.000 0.000 0.317 2815 F C 0.918 176.230 175.800 -0.814 0.000 1.169 2815 F CA -0.990 56.514 58.000 -0.826 0.000 1.299 2815 F CB -0.090 38.766 39.000 -0.241 0.000 0.962 2815 F HN -0.134 nan 8.300 nan 0.000 0.506 2816 E N 1.190 121.080 120.200 -0.516 0.000 2.558 2816 E HA 0.202 4.552 4.350 -0.000 0.000 0.255 2816 E C 1.391 177.871 176.600 -0.200 0.000 0.968 2816 E CA 1.089 57.327 56.400 -0.270 0.000 0.939 2816 E CB 0.388 29.969 29.700 -0.199 0.000 0.921 2816 E HN 0.654 nan 8.360 nan 0.000 0.477 2817 G N 4.131 112.924 108.800 -0.012 0.000 2.234 2817 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 2817 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 2817 G C -0.013 175.076 174.900 0.314 0.000 0.987 2817 G CA 0.148 45.324 45.100 0.127 0.000 0.625 2817 G HN 0.481 nan 8.290 nan 0.000 0.532 2818 F N 2.991 122.988 119.950 0.078 0.000 2.471 2818 F HA 0.469 4.996 4.527 -0.000 0.000 0.353 2818 F C -0.478 175.340 175.800 0.030 0.000 1.113 2818 F CA -2.677 55.360 58.000 0.061 0.000 1.262 2818 F CB 0.001 39.056 39.000 0.092 0.000 1.146 2818 F HN 0.012 nan 8.300 nan 0.000 0.578 2819 P HA 0.144 nan 4.420 nan 0.000 0.276 2819 P C -0.455 176.880 177.300 0.059 0.000 1.261 2819 P CA -0.458 62.693 63.100 0.085 0.000 0.800 2819 P CB 0.985 32.704 31.700 0.031 0.000 1.066 2820 E N 1.281 121.498 120.200 0.028 0.000 2.398 2820 E HA 0.174 4.524 4.350 -0.000 0.000 0.263 2820 E C -1.642 174.940 176.600 -0.031 0.000 1.046 2820 E CA -1.223 55.176 56.400 0.000 0.000 0.908 2820 E CB -0.510 29.190 29.700 0.000 0.000 0.963 2820 E HN 0.431 nan 8.360 nan 0.000 0.431 2821 P HA 0.114 nan 4.420 nan 0.000 0.274 2821 P C -0.506 176.763 177.300 -0.053 0.000 1.231 2821 P CA -0.237 62.820 63.100 -0.072 0.000 0.790 2821 P CB 0.763 32.405 31.700 -0.097 0.000 0.951 2822 T N -2.551 111.971 114.554 -0.054 0.000 2.896 2822 T HA 0.260 4.610 4.350 -0.000 0.000 0.297 2822 T C 0.923 175.596 174.700 -0.045 0.000 1.108 2822 T CA -0.719 61.356 62.100 -0.043 0.000 1.004 2822 T CB 1.651 70.496 68.868 -0.038 0.000 1.159 2822 T HN 0.216 nan 8.240 nan 0.000 0.499 2823 E N 0.734 120.912 120.200 -0.036 0.000 2.118 2823 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 2823 E C 1.697 178.274 176.600 -0.039 0.000 0.992 2823 E CA 1.529 57.908 56.400 -0.035 0.000 0.804 2823 E CB -0.112 29.572 29.700 -0.027 0.000 0.741 2823 E HN 0.848 nan 8.360 nan 0.000 0.458 2824 E N 0.794 120.970 120.200 -0.040 0.000 2.051 2824 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 2824 E C 1.885 178.451 176.600 -0.057 0.000 0.991 2824 E CA 1.413 57.787 56.400 -0.043 0.000 0.799 2824 E CB -0.301 29.376 29.700 -0.039 0.000 0.748 2824 E HN 0.192 nan 8.360 nan 0.000 0.449 2825 A N 0.322 123.103 122.820 -0.064 0.000 1.972 2825 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 2825 A C 2.120 179.652 177.584 -0.088 0.000 1.169 2825 A CA 1.304 53.291 52.037 -0.084 0.000 0.635 2825 A CB -0.691 18.256 19.000 -0.088 0.000 0.810 2825 A HN 0.380 nan 8.150 nan 0.000 0.446 2826 L N -0.353 120.827 121.223 -0.071 0.000 2.265 2826 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 2826 L C 1.804 178.636 176.870 -0.064 0.000 1.117 2826 L CA 1.876 56.676 54.840 -0.066 0.000 0.782 2826 L CB -0.326 41.703 42.059 -0.052 0.000 0.914 2826 L HN 0.324 nan 8.230 nan 0.000 0.441 2827 K N -0.850 119.512 120.400 -0.063 0.000 2.404 2827 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 2827 K C 0.997 177.551 176.600 -0.075 0.000 1.023 2827 K CA 0.474 56.725 56.287 -0.059 0.000 1.094 2827 K CB 0.091 32.563 32.500 -0.047 0.000 0.841 2827 K HN 0.507 nan 8.250 nan 0.000 0.523 2828 S N 0.230 115.868 115.700 -0.103 0.000 2.694 2828 S HA 0.182 4.652 4.470 -0.000 0.000 0.278 2828 S C 0.853 175.347 174.600 -0.177 0.000 1.152 2828 S CA -0.697 57.415 58.200 -0.146 0.000 1.010 2828 S CB 1.151 64.240 63.200 -0.185 0.000 1.104 2828 S HN -0.039 nan 8.310 nan 0.000 0.547 2829 E N -0.049 119.987 120.200 -0.272 0.000 2.478 2829 E HA 0.249 4.599 4.350 -0.000 0.000 0.194 2829 E C 0.024 176.388 176.600 -0.395 0.000 1.045 2829 E CA -0.002 56.227 56.400 -0.285 0.000 0.868 2829 E CB -0.273 29.259 29.700 -0.280 0.000 0.885 2829 E HN 0.532 nan 8.360 nan 0.000 0.505 2830 L N 1.849 122.793 121.223 -0.464 0.000 2.410 2830 L HA 0.134 4.474 4.340 -0.000 0.000 0.273 2830 L C 0.670 177.426 176.870 -0.190 0.000 1.152 2830 L CA -0.017 54.595 54.840 -0.380 0.000 0.855 2830 L CB 0.320 42.175 42.059 -0.341 0.000 1.129 2830 L HN -0.142 nan 8.230 nan 0.000 0.463 2831 L N 2.358 123.511 121.223 -0.116 0.000 2.416 2831 L HA 0.533 4.872 4.340 -0.000 0.000 0.263 2831 L C 0.744 177.527 176.870 -0.145 0.000 1.065 2831 L CA -0.839 53.952 54.840 -0.081 0.000 0.798 2831 L CB 0.936 42.988 42.059 -0.012 0.000 1.267 2831 L HN 0.677 nan 8.230 nan 0.000 0.467 2832 A N 0.260 122.995 122.820 -0.141 0.000 2.567 2832 A HA 0.370 4.690 4.320 -0.000 0.000 0.240 2832 A C 1.142 178.331 177.584 -0.659 0.000 1.053 2832 A CA 0.724 52.587 52.037 -0.289 0.000 0.755 2832 A CB -0.588 18.387 19.000 -0.041 0.000 0.978 2832 A HN 1.106 nan 8.150 nan 0.000 0.507 2833 G N 1.675 109.828 108.800 -1.078 0.000 2.234 2833 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 2833 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 2833 G C 0.107 174.752 174.900 -0.425 0.000 0.987 2833 G CA 0.631 45.015 45.100 -1.193 0.000 0.625 2833 G HN 0.898 nan 8.290 nan 0.000 0.532 2834 E N 0.954 120.994 120.200 -0.266 0.000 2.349 2834 E HA 0.366 4.716 4.350 -0.000 0.000 0.262 2834 E C -1.237 175.320 176.600 -0.072 0.000 1.088 2834 E CA -1.248 55.099 56.400 -0.090 0.000 0.899 2834 E CB 1.273 30.973 29.700 0.001 0.000 1.044 2834 E HN 0.193 nan 8.360 nan 0.000 0.420 2835 P HA -0.018 nan 4.420 nan 0.000 0.240 2835 P C 0.383 177.709 177.300 0.045 0.000 1.190 2835 P CA 0.716 63.875 63.100 0.098 0.000 0.781 2835 P CB 0.385 32.185 31.700 0.168 0.000 0.931 2836 E N 0.832 121.038 120.200 0.009 0.000 2.153 2836 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 2836 E C 2.096 178.710 176.600 0.023 0.000 0.988 2836 E CA 1.103 57.512 56.400 0.015 0.000 0.811 2836 E CB -0.618 29.092 29.700 0.016 0.000 0.746 2836 E HN 0.419 nan 8.360 nan 0.000 0.466 2837 I N -1.249 119.328 120.570 0.011 0.000 2.567 2837 I HA -0.184 3.986 4.170 -0.000 0.000 0.257 2837 I C 2.003 178.143 176.117 0.039 0.000 1.184 2837 I CA 1.178 62.504 61.300 0.043 0.000 1.451 2837 I CB -0.358 37.671 38.000 0.048 0.000 1.089 2837 I HN 0.006 nan 8.210 nan 0.000 0.441 2838 I N 1.719 122.306 120.570 0.028 0.000 2.761 2838 I HA 0.036 4.206 4.170 -0.000 0.000 0.261 2838 I C 1.917 178.040 176.117 0.010 0.000 1.198 2838 I CA 1.144 62.455 61.300 0.018 0.000 1.482 2838 I CB -0.388 37.618 38.000 0.010 0.000 1.100 2838 I HN 0.617 nan 8.210 nan 0.000 0.445 2839 G N 1.253 110.062 108.800 0.016 0.000 2.179 2839 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 2839 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 2839 G C 0.427 175.332 174.900 0.007 0.000 0.990 2839 G CA 0.159 45.266 45.100 0.012 0.000 0.646 2839 G HN 0.407 nan 8.290 nan 0.000 0.517 2840 T N -1.608 112.950 114.554 0.007 0.000 2.912 2840 T HA 0.695 5.045 4.350 -0.000 0.000 0.288 2840 T C 1.446 176.156 174.700 0.018 0.000 1.030 2840 T CA 0.675 62.778 62.100 0.005 0.000 1.020 2840 T CB 1.771 70.633 68.868 -0.010 0.000 1.056 2840 T HN 0.958 nan 8.240 nan 0.000 0.480 2841 S N 0.326 116.036 115.700 0.017 0.000 2.461 2841 S HA 0.092 4.562 4.470 -0.000 0.000 0.228 2841 S C 0.363 174.984 174.600 0.034 0.000 1.005 2841 S CA 0.020 58.233 58.200 0.022 0.000 0.942 2841 S CB -0.427 62.782 63.200 0.016 0.000 0.776 2841 S HN 0.815 nan 8.310 nan 0.000 0.514 2842 E N 0.136 120.360 120.200 0.040 0.000 2.277 2842 E HA 0.441 4.791 4.350 -0.000 0.000 0.266 2842 E C -1.423 175.241 176.600 0.108 0.000 0.901 2842 E CA -1.087 55.355 56.400 0.069 0.000 0.782 2842 E CB 1.208 30.938 29.700 0.050 0.000 1.228 2842 E HN 0.261 nan 8.360 nan 0.000 0.424 2843 F N 3.099 123.036 119.950 -0.021 0.000 2.578 2843 F HA 0.146 4.673 4.527 -0.000 0.000 0.376 2843 F C -2.029 173.761 175.800 -0.017 0.000 1.085 2843 F CA -1.838 56.149 58.000 -0.022 0.000 1.260 2843 F CB 0.309 39.294 39.000 -0.025 0.000 1.095 2843 F HN 0.215 nan 8.300 nan 0.000 0.573 2844 P HA -0.010 nan 4.420 nan 0.000 0.264 2844 P C -1.099 175.953 177.300 -0.414 0.000 1.183 2844 P CA 0.246 63.087 63.100 -0.431 0.000 0.763 2844 P CB 0.428 31.856 31.700 -0.453 0.000 0.807 2845 Q N 1.301 120.988 119.800 -0.188 0.000 2.266 2845 Q HA 0.583 4.923 4.340 -0.000 0.000 0.261 2845 Q C -0.831 175.113 176.000 -0.093 0.000 0.985 2845 Q CA -0.718 55.023 55.803 -0.104 0.000 0.873 2845 Q CB 2.611 31.326 28.738 -0.037 0.000 1.306 2845 Q HN 0.222 nan 8.270 nan 0.000 0.447 2846 V N 2.002 121.879 119.914 -0.062 0.000 2.577 2846 V HA 0.313 4.433 4.120 -0.000 0.000 0.303 2846 V C -0.923 175.157 176.094 -0.023 0.000 1.042 2846 V CA -0.819 61.452 62.300 -0.048 0.000 0.872 2846 V CB 1.645 33.438 31.823 -0.050 0.000 0.998 2846 V HN 0.638 nan 8.190 nan 0.000 0.423 2847 K N 6.020 126.408 120.400 -0.020 0.000 2.402 2847 K HA 0.249 4.569 4.320 -0.000 0.000 0.285 2847 K C -0.267 176.329 176.600 -0.007 0.000 1.054 2847 K CA 0.066 56.346 56.287 -0.011 0.000 1.001 2847 K CB 0.504 32.997 32.500 -0.012 0.000 0.946 2847 K HN 0.552 nan 8.250 nan 0.000 0.473 2848 K N 2.534 122.932 120.400 -0.002 0.000 2.185 2848 K HA 0.095 4.415 4.320 -0.000 0.000 0.271 2848 K C 0.054 176.653 176.600 -0.001 0.000 1.013 2848 K CA -0.511 55.776 56.287 -0.000 0.000 0.943 2848 K CB 0.929 33.431 32.500 0.004 0.000 0.998 2848 K HN 0.340 nan 8.250 nan 0.000 0.468 2849 K N 1.899 122.298 120.400 -0.001 0.000 2.412 2849 K HA 0.091 4.411 4.320 -0.000 0.000 0.281 2849 K C -0.055 176.545 176.600 -0.001 0.000 1.027 2849 K CA -0.221 56.065 56.287 -0.002 0.000 0.989 2849 K CB 0.730 33.229 32.500 -0.002 0.000 0.935 2849 K HN 0.714 nan 8.250 nan 0.000 0.475 2850 A N 0.000 122.819 122.820 -0.001 0.000 2.254 2850 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2850 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2850 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2850 A HN 0.000 nan 8.150 nan 0.000 0.486