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 2fje_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 0.000 177.232 177.300 -0.114 0.000 1.155 2702 P CA 0.000 62.928 63.100 -0.287 0.000 0.800 2702 P CB 0.000 31.614 31.700 -0.144 0.000 0.726 2703 S N 0.334 115.973 115.700 -0.101 0.000 2.592 2703 S HA 0.795 5.265 4.470 -0.000 0.000 0.271 2703 S C -0.352 174.292 174.600 0.074 0.000 1.326 2703 S CA -0.373 57.763 58.200 -0.106 0.000 1.024 2703 S CB 0.207 63.308 63.200 -0.164 0.000 0.921 2703 S HN 0.541 nan 8.310 nan 0.000 0.527 2704 F N -1.068 118.833 119.950 -0.081 0.000 2.641 2704 F HA 0.734 5.261 4.527 -0.000 0.000 0.308 2704 F C -1.589 174.197 175.800 -0.024 0.000 1.105 2704 F CA -1.457 56.522 58.000 -0.034 0.000 0.964 2704 F CB 0.876 39.856 39.000 -0.033 0.000 1.294 2704 F HN 0.416 nan 8.300 nan 0.000 0.442 2705 V N 2.532 122.512 119.914 0.110 0.000 2.427 2705 V HA 0.316 4.435 4.120 -0.000 0.000 0.286 2705 V C -0.348 175.814 176.094 0.112 0.000 1.034 2705 V CA -0.726 61.583 62.300 0.015 0.000 0.893 2705 V CB 1.341 33.195 31.823 0.051 0.000 0.982 2705 V HN 0.808 nan 8.190 nan 0.000 0.452 2706 N N 6.311 125.029 118.700 0.030 0.000 2.401 2706 N HA 0.223 4.963 4.740 -0.000 0.000 0.255 2706 N C -1.737 173.806 175.510 0.055 0.000 1.110 2706 N CA -1.909 51.190 53.050 0.082 0.000 0.949 2706 N CB 1.746 40.254 38.487 0.036 0.000 1.110 2706 N HN 0.260 nan 8.380 nan 0.000 0.490 2707 P HA -0.159 nan 4.420 nan 0.000 0.216 2707 P C 0.920 178.238 177.300 0.029 0.000 1.150 2707 P CA 1.107 64.234 63.100 0.045 0.000 0.843 2707 P CB 0.418 32.143 31.700 0.042 0.000 0.787 2708 E N 0.128 120.346 120.200 0.029 0.000 2.077 2708 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 2708 E C 1.697 178.303 176.600 0.010 0.000 0.989 2708 E CA 1.540 57.951 56.400 0.019 0.000 0.800 2708 E CB -0.419 29.294 29.700 0.021 0.000 0.746 2708 E HN 0.041 nan 8.360 nan 0.000 0.452 2709 K N -0.249 120.155 120.400 0.007 0.000 2.211 2709 K HA 0.066 4.386 4.320 -0.000 0.000 0.201 2709 K C 0.700 177.295 176.600 -0.008 0.000 1.052 2709 K CA 0.421 56.705 56.287 -0.006 0.000 0.973 2709 K CB -0.825 31.665 32.500 -0.016 0.000 0.766 2709 K HN 0.199 nan 8.250 nan 0.000 0.466 2710 C N 4.538 123.837 119.300 -0.002 0.000 2.632 2710 C HA 0.082 4.542 4.460 -0.000 0.000 0.415 2710 C C 0.899 175.891 174.990 0.003 0.000 1.332 2710 C CA -0.307 58.711 59.018 -0.001 0.000 1.874 2710 C CB -0.379 27.367 27.740 0.010 0.000 2.596 2710 C HN 0.521 nan 8.230 nan 0.000 0.590 2711 D N 2.291 122.691 120.400 -0.001 0.000 2.535 2711 D HA 0.173 4.813 4.640 -0.000 0.000 0.229 2711 D C 1.217 177.518 176.300 0.002 0.000 1.238 2711 D CA 0.462 54.462 54.000 0.000 0.000 0.824 2711 D CB -0.422 40.375 40.800 -0.006 0.000 1.045 2711 D HN 1.199 nan 8.370 nan 0.000 0.500 2712 G N 0.294 109.098 108.800 0.006 0.000 2.168 2712 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.257 2712 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.257 2712 G C 0.970 175.870 174.900 -0.001 0.000 0.997 2712 G CA -0.017 45.088 45.100 0.008 0.000 0.708 2712 G HN 0.719 nan 8.290 nan 0.000 0.520 2713 C N -1.723 117.572 119.300 -0.008 0.000 4.274 2713 C HA -0.206 4.254 4.460 -0.000 0.000 0.297 2713 C C 2.225 177.206 174.990 -0.015 0.000 1.446 2713 C CA 1.575 60.584 59.018 -0.015 0.000 2.016 2713 C CB -1.737 25.994 27.740 -0.016 0.000 1.273 2713 C HN 0.850 nan 8.230 nan 0.000 0.782 2714 K N 1.148 121.542 120.400 -0.010 0.000 2.360 2714 K HA 0.113 4.433 4.320 -0.000 0.000 0.201 2714 K C 1.528 178.120 176.600 -0.014 0.000 1.046 2714 K CA 1.603 57.884 56.287 -0.009 0.000 0.945 2714 K CB -0.139 32.358 32.500 -0.005 0.000 0.750 2714 K HN 0.747 nan 8.250 nan 0.000 0.464 2715 A N -0.179 122.631 122.820 -0.017 0.000 2.460 2715 A HA 0.334 4.654 4.320 -0.000 0.000 0.258 2715 A C -0.586 176.982 177.584 -0.026 0.000 1.300 2715 A CA -0.318 51.706 52.037 -0.020 0.000 0.913 2715 A CB -0.014 18.974 19.000 -0.019 0.000 1.031 2715 A HN 0.118 nan 8.150 nan 0.000 0.512 2716 L N -1.603 119.603 121.223 -0.030 0.000 2.309 2716 L HA 0.407 4.747 4.340 -0.000 0.000 0.261 2716 L C 0.952 177.797 176.870 -0.042 0.000 1.021 2716 L CA -0.254 54.562 54.840 -0.040 0.000 0.823 2716 L CB 1.317 43.348 42.059 -0.047 0.000 1.366 2716 L HN 0.315 nan 8.230 nan 0.000 0.423 2717 E N 0.590 120.758 120.200 -0.054 0.000 2.274 2717 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 2717 E C -0.151 176.414 176.600 -0.059 0.000 0.996 2717 E CA 0.597 56.965 56.400 -0.054 0.000 0.840 2717 E CB 0.214 29.877 29.700 -0.063 0.000 0.772 2717 E HN 0.456 nan 8.360 nan 0.000 0.491 2718 R N -0.875 119.582 120.500 -0.072 0.000 2.739 2718 R HA 0.334 4.674 4.340 -0.000 0.000 0.271 2718 R C -1.206 175.069 176.300 -0.042 0.000 1.010 2718 R CA -0.745 55.316 56.100 -0.065 0.000 0.897 2718 R CB 0.909 31.137 30.300 -0.121 0.000 1.236 2718 R HN -0.316 nan 8.270 nan 0.000 0.466 2719 T N 2.065 116.615 114.554 -0.007 0.000 2.727 2719 T HA 0.257 4.607 4.350 -0.000 0.000 0.295 2719 T C 1.393 176.124 174.700 0.052 0.000 0.915 2719 T CA 0.191 62.298 62.100 0.011 0.000 1.066 2719 T CB 1.275 70.150 68.868 0.012 0.000 0.891 2719 T HN 0.694 nan 8.240 nan 0.000 0.516 2720 A N 3.118 125.961 122.820 0.038 0.000 1.859 2720 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 2720 A C 2.629 180.286 177.584 0.121 0.000 1.198 2720 A CA 2.073 54.166 52.037 0.094 0.000 0.629 2720 A CB -1.335 17.685 19.000 0.034 0.000 0.830 2720 A HN 1.069 nan 8.150 nan 0.000 0.446 2721 C N -0.930 118.394 119.300 0.040 0.000 2.429 2721 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 2721 C C 2.488 177.475 174.990 -0.006 0.000 1.262 2721 C CA 1.299 60.318 59.018 0.002 0.000 1.733 2721 C CB -1.500 26.221 27.740 -0.032 0.000 2.010 2721 C HN 0.717 nan 8.230 nan 0.000 0.483 2722 E N 0.103 120.306 120.200 0.005 0.000 2.077 2722 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 2722 E C 2.066 178.679 176.600 0.022 0.000 0.989 2722 E CA 1.646 58.041 56.400 -0.008 0.000 0.800 2722 E CB -0.482 29.217 29.700 -0.003 0.000 0.746 2722 E HN 0.843 nan 8.360 nan 0.000 0.452 2723 Y N 0.547 120.826 120.300 -0.035 0.000 2.181 2723 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 2723 Y C 2.004 177.893 175.900 -0.019 0.000 1.146 2723 Y CA 1.516 59.600 58.100 -0.026 0.000 1.164 2723 Y CB -0.237 38.208 38.460 -0.025 0.000 0.982 2723 Y HN 0.109 nan 8.280 nan 0.000 0.515 2724 I N 0.006 120.360 120.570 -0.360 0.000 2.584 2724 I HA -0.027 4.143 4.170 -0.000 0.000 0.255 2724 I C 0.840 176.816 176.117 -0.236 0.000 1.145 2724 I CA 0.175 61.212 61.300 -0.437 0.000 1.462 2724 I CB -0.448 37.461 38.000 -0.152 0.000 1.102 2724 I HN 0.339 nan 8.210 nan 0.000 0.433 2725 C N 4.124 123.342 119.300 -0.136 0.000 2.531 2725 C HA 0.012 4.472 4.460 -0.000 0.000 0.401 2725 C C -0.574 174.366 174.990 -0.084 0.000 1.473 2725 C CA -0.953 58.018 59.018 -0.079 0.000 1.472 2725 C CB -0.444 27.261 27.740 -0.059 0.000 2.429 2725 C HN 0.341 nan 8.230 nan 0.000 0.620 2726 P HA -0.030 nan 4.420 nan 0.000 0.225 2726 P C 0.794 178.054 177.300 -0.067 0.000 1.148 2726 P CA 1.199 64.260 63.100 -0.065 0.000 0.779 2726 P CB 0.025 31.699 31.700 -0.044 0.000 0.780 2727 N N -0.812 117.861 118.700 -0.045 0.000 2.204 2727 N HA 0.033 4.773 4.740 -0.000 0.000 0.219 2727 N C -0.405 175.084 175.510 -0.036 0.000 1.151 2727 N CA -0.017 53.008 53.050 -0.042 0.000 0.867 2727 N CB -0.578 37.897 38.487 -0.020 0.000 1.043 2727 N HN -0.187 nan 8.380 nan 0.000 0.516 2728 D N -0.140 120.232 120.400 -0.046 0.000 2.723 2728 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 2728 D C 0.441 176.711 176.300 -0.051 0.000 1.138 2728 D CA 0.552 54.522 54.000 -0.049 0.000 0.676 2728 D CB -1.034 39.742 40.800 -0.041 0.000 1.069 2728 D HN 0.365 nan 8.370 nan 0.000 0.430 2729 L N -0.974 120.218 121.223 -0.051 0.000 2.253 2729 L HA 0.164 4.504 4.340 -0.000 0.000 0.205 2729 L C 1.223 178.021 176.870 -0.120 0.000 1.078 2729 L CA 0.074 54.879 54.840 -0.057 0.000 0.805 2729 L CB -0.251 41.796 42.059 -0.020 0.000 0.963 2729 L HN 0.160 nan 8.230 nan 0.000 0.459 2730 M N 0.699 120.228 119.600 -0.117 0.000 2.162 2730 M HA 0.267 4.747 4.480 -0.000 0.000 0.356 2730 M C 0.040 176.219 176.300 -0.203 0.000 1.303 2730 M CA 0.761 55.963 55.300 -0.162 0.000 1.116 2730 M CB 0.445 32.984 32.600 -0.101 0.000 1.632 2730 M HN -0.073 nan 8.290 nan 0.000 0.469 2731 T N 3.187 117.534 114.554 -0.345 0.000 2.816 2731 T HA 0.737 5.087 4.350 -0.000 0.000 0.299 2731 T C -1.299 173.220 174.700 -0.300 0.000 1.230 2731 T CA -0.683 61.233 62.100 -0.306 0.000 1.007 2731 T CB 1.356 70.023 68.868 -0.336 0.000 1.289 2731 T HN 0.572 nan 8.240 nan 0.000 0.508 2732 L N 2.419 123.574 121.223 -0.114 0.000 2.322 2732 L HA 0.477 4.816 4.340 -0.000 0.000 0.279 2732 L C -0.351 176.612 176.870 0.155 0.000 1.036 2732 L CA -0.841 54.011 54.840 0.019 0.000 0.807 2732 L CB 1.419 43.493 42.059 0.024 0.000 1.226 2732 L HN 0.637 nan 8.230 nan 0.000 0.433 2733 D N 2.339 122.898 120.400 0.265 0.000 2.411 2733 D HA 0.098 4.738 4.640 -0.000 0.000 0.225 2733 D C 0.700 177.070 176.300 0.117 0.000 1.156 2733 D CA -0.284 53.866 54.000 0.250 0.000 0.874 2733 D CB 1.220 42.130 40.800 0.184 0.000 1.034 2733 D HN 0.284 nan 8.370 nan 0.000 0.502 2734 K N 2.258 122.711 120.400 0.089 0.000 2.218 2734 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 2734 K C 1.503 178.126 176.600 0.038 0.000 1.046 2734 K CA 1.124 57.443 56.287 0.052 0.000 0.933 2734 K CB 0.120 32.645 32.500 0.042 0.000 0.728 2734 K HN 0.354 nan 8.250 nan 0.000 0.454 2735 E N 1.439 121.660 120.200 0.035 0.000 2.015 2735 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 2735 E C 1.242 177.854 176.600 0.019 0.000 0.991 2735 E CA 1.709 58.120 56.400 0.020 0.000 0.802 2735 E CB 0.067 29.772 29.700 0.008 0.000 0.759 2735 E HN 0.215 nan 8.360 nan 0.000 0.447 2736 K N -0.573 119.841 120.400 0.024 0.000 2.296 2736 K HA 0.068 4.388 4.320 -0.000 0.000 0.200 2736 K C 0.064 176.682 176.600 0.031 0.000 1.048 2736 K CA 0.620 56.921 56.287 0.023 0.000 0.966 2736 K CB 0.163 32.678 32.500 0.024 0.000 0.754 2736 K HN 0.106 nan 8.250 nan 0.000 0.466 2737 M N 0.859 120.483 119.600 0.041 0.000 2.427 2737 M HA -0.178 4.301 4.480 -0.000 0.000 0.204 2737 M C -1.168 175.157 176.300 0.043 0.000 0.413 2737 M CA 1.265 56.588 55.300 0.038 0.000 0.507 2737 M CB -1.830 30.784 32.600 0.023 0.000 1.823 2737 M HN 0.101 nan 8.290 nan 0.000 0.859 2738 K N -0.794 119.646 120.400 0.067 0.000 2.469 2738 K HA 0.834 5.154 4.320 -0.000 0.000 0.254 2738 K C 0.026 176.702 176.600 0.126 0.000 0.939 2738 K CA -0.259 56.072 56.287 0.075 0.000 0.812 2738 K CB 2.217 34.758 32.500 0.068 0.000 1.301 2738 K HN 0.249 nan 8.250 nan 0.000 0.433 2739 A N 1.654 124.530 122.820 0.093 0.000 2.272 2739 A HA 0.652 4.972 4.320 -0.000 0.000 0.275 2739 A C -1.013 176.685 177.584 0.191 0.000 1.096 2739 A CA 0.041 52.126 52.037 0.079 0.000 0.822 2739 A CB 0.035 19.033 19.000 -0.003 0.000 1.088 2739 A HN 0.753 nan 8.150 nan 0.000 0.495 2740 Y N -1.162 119.145 120.300 0.011 0.000 2.662 2740 Y HA 0.495 5.045 4.550 -0.000 0.000 0.334 2740 Y C -0.925 174.985 175.900 0.017 0.000 1.185 2740 Y CA -1.416 56.697 58.100 0.021 0.000 1.074 2740 Y CB 0.900 39.374 38.460 0.024 0.000 1.330 2740 Y HN 0.534 nan 8.280 nan 0.000 0.458 2741 N N 2.692 121.470 118.700 0.130 0.000 2.406 2741 N HA 0.128 4.868 4.740 -0.000 0.000 0.251 2741 N C 0.728 176.325 175.510 0.145 0.000 1.069 2741 N CA -0.278 52.796 53.050 0.040 0.000 0.947 2741 N CB 0.936 39.465 38.487 0.070 0.000 1.111 2741 N HN 0.977 nan 8.380 nan 0.000 0.497 2742 R N 2.373 122.868 120.500 -0.007 0.000 2.276 2742 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 2742 R C -0.044 176.331 176.300 0.126 0.000 1.017 2742 R CA 0.826 57.012 56.100 0.144 0.000 1.010 2742 R CB 0.218 30.516 30.300 -0.004 0.000 0.900 2742 R HN 0.541 nan 8.270 nan 0.000 0.469 2743 E N 0.873 121.122 120.200 0.081 0.000 2.956 2743 E HA 0.147 4.497 4.350 -0.000 0.000 0.353 2743 E C -2.177 174.467 176.600 0.074 0.000 1.131 2743 E CA -1.406 55.038 56.400 0.072 0.000 0.851 2743 E CB 1.278 31.009 29.700 0.053 0.000 1.500 2743 E HN -0.028 nan 8.360 nan 0.000 0.384 2744 P HA -0.182 nan 4.420 nan 0.000 0.218 2744 P C 0.728 178.100 177.300 0.120 0.000 1.146 2744 P CA 1.240 64.388 63.100 0.081 0.000 0.813 2744 P CB 0.171 31.910 31.700 0.064 0.000 0.778 2745 D N -1.958 118.511 120.400 0.116 0.000 2.363 2745 D HA -0.057 4.583 4.640 -0.000 0.000 0.226 2745 D C 1.272 177.661 176.300 0.148 0.000 1.020 2745 D CA 0.473 54.560 54.000 0.145 0.000 0.892 2745 D CB -0.554 40.305 40.800 0.098 0.000 0.900 2745 D HN 0.115 nan 8.370 nan 0.000 0.531 2746 M N 0.240 119.921 119.600 0.134 0.000 2.412 2746 M HA 0.153 4.633 4.480 -0.000 0.000 0.315 2746 M C -0.215 176.183 176.300 0.162 0.000 1.092 2746 M CA -0.498 54.875 55.300 0.122 0.000 0.974 2746 M CB 0.153 32.794 32.600 0.069 0.000 1.437 2746 M HN 0.132 nan 8.290 nan 0.000 0.524 2747 C N 0.977 120.405 119.300 0.213 0.000 2.415 2747 C HA 0.193 4.653 4.460 -0.000 0.000 0.369 2747 C C 1.087 176.325 174.990 0.413 0.000 1.279 2747 C CA -0.298 58.856 59.018 0.227 0.000 1.886 2747 C CB -0.189 27.617 27.740 0.111 0.000 2.468 2747 C HN 0.763 nan 8.230 nan 0.000 0.553 2748 W N 3.117 124.515 121.300 0.163 0.000 3.256 2748 W HA 0.226 4.886 4.660 -0.000 0.000 0.269 2748 W C 1.207 177.876 176.519 0.250 0.000 1.310 2748 W CA 0.305 57.778 57.345 0.213 0.000 1.673 2748 W CB -0.416 29.122 29.460 0.130 0.000 1.115 2748 W HN 0.885 nan 8.180 nan 0.000 0.686 2749 E N -0.839 119.516 120.200 0.259 0.000 2.271 2749 E HA -0.307 4.043 4.350 -0.000 0.000 0.223 2749 E C 1.271 178.020 176.600 0.249 0.000 1.223 2749 E CA 0.623 57.093 56.400 0.116 0.000 0.704 2749 E CB -1.743 28.000 29.700 0.071 0.000 1.194 2749 E HN 0.493 nan 8.360 nan 0.000 0.375 2750 C N -1.973 117.500 119.300 0.289 0.000 2.618 2750 C HA 0.093 4.553 4.460 -0.000 0.000 0.264 2750 C C 1.254 176.499 174.990 0.424 0.000 1.334 2750 C CA 0.292 59.515 59.018 0.341 0.000 1.731 2750 C CB -0.806 27.205 27.740 0.451 0.000 1.852 2750 C HN 0.703 nan 8.230 nan 0.000 0.566 2751 Y N 0.874 121.246 120.300 0.120 0.000 4.753 2751 Y HA -0.292 4.258 4.550 -0.000 0.000 0.232 2751 Y C 1.899 177.849 175.900 0.083 0.000 1.029 2751 Y CA 0.827 58.995 58.100 0.113 0.000 1.996 2751 Y CB -2.461 36.127 38.460 0.214 0.000 1.602 2751 Y HN 0.476 nan 8.280 nan 0.000 0.621 2752 S N -0.647 115.160 115.700 0.179 0.000 2.356 2752 S HA -0.267 4.203 4.470 -0.000 0.000 0.223 2752 S C 2.159 176.785 174.600 0.043 0.000 1.032 2752 S CA 1.446 59.711 58.200 0.109 0.000 1.005 2752 S CB -0.630 62.619 63.200 0.082 0.000 0.867 2752 S HN 0.795 nan 8.310 nan 0.000 0.449 2753 C N 0.977 120.280 119.300 0.006 0.000 2.429 2753 C HA 0.042 4.502 4.460 -0.000 0.000 0.277 2753 C C 2.399 177.360 174.990 -0.048 0.000 1.262 2753 C CA 0.201 59.200 59.018 -0.031 0.000 1.733 2753 C CB -1.573 26.131 27.740 -0.060 0.000 2.010 2753 C HN 0.319 nan 8.230 nan 0.000 0.483 2754 V N 2.078 121.954 119.914 -0.064 0.000 2.287 2754 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 2754 V C 2.885 178.957 176.094 -0.037 0.000 1.053 2754 V CA 2.573 64.829 62.300 -0.073 0.000 1.027 2754 V CB -0.747 31.041 31.823 -0.060 0.000 0.646 2754 V HN 0.609 nan 8.190 nan 0.000 0.447 2755 K N -0.642 119.760 120.400 0.003 0.000 2.148 2755 K HA -0.053 4.266 4.320 -0.000 0.000 0.204 2755 K C 1.792 178.361 176.600 -0.052 0.000 1.050 2755 K CA 1.100 57.363 56.287 -0.039 0.000 0.942 2755 K CB -0.161 32.334 32.500 -0.008 0.000 0.724 2755 K HN 0.309 nan 8.250 nan 0.000 0.446 2756 M N 0.061 119.643 119.600 -0.029 0.000 2.495 2756 M HA 0.038 4.518 4.480 -0.000 0.000 0.237 2756 M C 0.502 176.783 176.300 -0.032 0.000 1.131 2756 M CA -0.147 55.136 55.300 -0.028 0.000 1.032 2756 M CB -0.731 31.879 32.600 0.016 0.000 1.513 2756 M HN 0.048 nan 8.290 nan 0.000 0.488 2757 C N 5.882 125.155 119.300 -0.044 0.000 2.540 2757 C HA 0.215 4.675 4.460 -0.000 0.000 0.377 2757 C C -0.246 174.711 174.990 -0.054 0.000 1.274 2757 C CA -1.205 57.784 59.018 -0.047 0.000 1.718 2757 C CB -0.040 27.663 27.740 -0.061 0.000 2.391 2757 C HN 0.345 nan 8.230 nan 0.000 0.565 2758 P HA -0.126 nan 4.420 nan 0.000 0.225 2758 P C 0.773 178.043 177.300 -0.049 0.000 1.148 2758 P CA 1.500 64.568 63.100 -0.053 0.000 0.779 2758 P CB 0.133 31.803 31.700 -0.050 0.000 0.780 2759 Q N -1.113 118.659 119.800 -0.046 0.000 2.319 2759 Q HA 0.199 4.539 4.340 -0.000 0.000 0.202 2759 Q C 1.411 177.382 176.000 -0.048 0.000 0.896 2759 Q CA 0.565 56.343 55.803 -0.041 0.000 0.942 2759 Q CB -0.351 28.367 28.738 -0.033 0.000 1.083 2759 Q HN 0.315 nan 8.270 nan 0.000 0.510 2760 G N 1.468 110.233 108.800 -0.059 0.000 2.305 2760 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.287 2760 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.287 2760 G C 0.811 175.665 174.900 -0.076 0.000 1.036 2760 G CA 0.557 45.615 45.100 -0.070 0.000 0.887 2760 G HN 0.473 nan 8.290 nan 0.000 0.505 2761 A N -0.984 121.790 122.820 -0.078 0.000 2.178 2761 A HA 0.565 4.885 4.320 -0.000 0.000 0.211 2761 A C 1.039 178.533 177.584 -0.150 0.000 1.157 2761 A CA 0.682 52.669 52.037 -0.083 0.000 0.780 2761 A CB 0.183 19.152 19.000 -0.052 0.000 0.828 2761 A HN 0.524 nan 8.150 nan 0.000 0.476 2762 I N 0.298 120.758 120.570 -0.183 0.000 2.412 2762 I HA 0.512 4.682 4.170 -0.000 0.000 0.296 2762 I C -0.630 175.262 176.117 -0.374 0.000 0.987 2762 I CA -0.848 60.276 61.300 -0.293 0.000 1.180 2762 I CB 1.146 39.016 38.000 -0.216 0.000 1.340 2762 I HN 0.060 nan 8.210 nan 0.000 0.455 2763 D N 3.846 123.846 120.400 -0.667 0.000 2.592 2763 D HA 0.637 5.277 4.640 -0.000 0.000 0.263 2763 D C -1.475 174.447 176.300 -0.631 0.000 1.132 2763 D CA -0.344 53.308 54.000 -0.580 0.000 0.996 2763 D CB 2.662 43.123 40.800 -0.566 0.000 1.442 2763 D HN 0.127 nan 8.370 nan 0.000 0.486 2764 V N 1.671 121.411 119.914 -0.290 0.000 2.540 2764 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 2764 V C -0.225 175.962 176.094 0.154 0.000 1.035 2764 V CA -0.813 61.392 62.300 -0.158 0.000 0.873 2764 V CB 1.792 33.339 31.823 -0.460 0.000 0.992 2764 V HN 0.422 nan 8.190 nan 0.000 0.428 2765 R N 3.207 123.843 120.500 0.228 0.000 2.246 2765 R HA 0.434 4.774 4.340 -0.000 0.000 0.332 2765 R C 0.358 176.623 176.300 -0.059 0.000 0.974 2765 R CA -0.228 55.944 56.100 0.121 0.000 0.837 2765 R CB 1.160 31.459 30.300 -0.001 0.000 1.145 2765 R HN 0.932 nan 8.270 nan 0.000 0.467 2766 G N 3.642 112.410 108.800 -0.054 0.000 2.349 2766 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.232 2766 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.232 2766 G C -0.386 174.382 174.900 -0.220 0.000 1.240 2766 G CA 0.003 45.025 45.100 -0.131 0.000 0.870 2766 G HN 0.569 nan 8.290 nan 0.000 0.528 2767 Y N 0.681 120.815 120.300 -0.278 0.000 2.895 2767 Y HA 0.010 4.559 4.550 -0.000 0.000 0.334 2767 Y C 1.980 177.651 175.900 -0.380 0.000 1.261 2767 Y CA 0.374 58.269 58.100 -0.343 0.000 1.560 2767 Y CB 0.362 38.535 38.460 -0.479 0.000 1.253 2767 Y HN 0.435 nan 8.280 nan 0.000 0.582 2768 V N -0.770 119.101 119.914 -0.072 0.000 2.594 2768 V HA -0.246 3.873 4.120 -0.000 0.000 0.253 2768 V C 1.213 177.266 176.094 -0.069 0.000 1.069 2768 V CA 2.009 64.267 62.300 -0.071 0.000 1.082 2768 V CB -0.386 31.415 31.823 -0.036 0.000 0.680 2768 V HN 0.753 nan 8.190 nan 0.000 0.469 2769 D N 1.074 121.427 120.400 -0.078 0.000 2.158 2769 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 2769 D C 1.644 177.983 176.300 0.064 0.000 0.995 2769 D CA 2.570 56.562 54.000 -0.014 0.000 0.846 2769 D CB -0.317 40.490 40.800 0.013 0.000 0.941 2769 D HN 0.949 nan 8.370 nan 0.000 0.456 2770 Y N -2.880 117.453 120.300 0.055 0.000 2.666 2770 Y HA 0.514 5.064 4.550 -0.000 0.000 0.260 2770 Y C -0.314 175.610 175.900 0.041 0.000 1.089 2770 Y CA -0.803 57.318 58.100 0.036 0.000 1.246 2770 Y CB -0.107 38.365 38.460 0.020 0.000 1.353 2770 Y HN -0.307 nan 8.280 nan 0.000 0.558 2771 S N 3.994 119.699 115.700 0.007 0.000 2.420 2771 S HA 0.513 4.983 4.470 -0.000 0.000 0.313 2771 S C -2.533 172.085 174.600 0.031 0.000 1.079 2771 S CA -0.962 57.272 58.200 0.056 0.000 1.104 2771 S CB 0.960 64.131 63.200 -0.048 0.000 0.969 2771 S HN 0.095 nan 8.310 nan 0.000 0.471 2772 P HA 0.242 nan 4.420 nan 0.000 0.272 2772 P C -0.346 176.963 177.300 0.014 0.000 1.230 2772 P CA -0.534 62.582 63.100 0.028 0.000 0.788 2772 P CB 0.468 32.188 31.700 0.033 0.000 0.949 2773 L N 0.657 121.884 121.223 0.006 0.000 2.464 2773 L HA 0.322 4.662 4.340 -0.000 0.000 0.264 2773 L C 1.741 178.620 176.870 0.016 0.000 1.199 2773 L CA 0.901 55.742 54.840 0.001 0.000 0.818 2773 L CB -0.380 41.673 42.059 -0.009 0.000 1.102 2773 L HN 0.808 nan 8.230 nan 0.000 0.473 2774 G N 0.731 109.545 108.800 0.023 0.000 2.259 2774 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 2774 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 2774 G C 0.428 175.361 174.900 0.055 0.000 1.001 2774 G CA -0.293 44.831 45.100 0.040 0.000 0.627 2774 G HN 1.027 nan 8.290 nan 0.000 0.501 2775 G N 0.071 108.896 108.800 0.042 0.000 2.448 2775 G HA2 0.838 4.798 3.960 -0.000 0.000 0.285 2775 G HA3 0.838 4.798 3.960 -0.000 0.000 0.285 2775 G C -0.141 174.811 174.900 0.088 0.000 1.176 2775 G CA 0.543 45.667 45.100 0.040 0.000 0.852 2775 G HN 1.721 nan 8.290 nan 0.000 0.530 2776 A N -0.232 122.656 122.820 0.115 0.000 2.594 2776 A HA 0.581 4.901 4.320 -0.000 0.000 0.296 2776 A C -1.105 176.602 177.584 0.206 0.000 1.061 2776 A CA -0.518 51.622 52.037 0.171 0.000 0.689 2776 A CB 1.116 20.217 19.000 0.168 0.000 1.280 2776 A HN 1.055 nan 8.150 nan 0.000 0.406 2777 C N 1.764 121.236 119.300 0.285 0.000 2.346 2777 C HA 0.671 5.131 4.460 -0.000 0.000 0.326 2777 C C -0.307 174.972 174.990 0.483 0.000 1.224 2777 C CA -0.539 58.688 59.018 0.348 0.000 1.408 2777 C CB 0.570 28.421 27.740 0.185 0.000 2.089 2777 C HN 0.650 nan 8.230 nan 0.000 0.456 2778 V N 6.720 126.873 119.914 0.399 0.000 2.378 2778 V HA 0.520 4.640 4.120 -0.000 0.000 0.288 2778 V C -2.100 173.986 176.094 -0.013 0.000 1.016 2778 V CA -1.114 61.313 62.300 0.210 0.000 0.840 2778 V CB 1.802 33.694 31.823 0.114 0.000 0.994 2778 V HN 0.710 nan 8.190 nan 0.000 0.431 2779 P HA 0.572 nan 4.420 nan 0.000 0.290 2779 P C -1.186 175.837 177.300 -0.461 0.000 1.283 2779 P CA -0.897 61.651 63.100 -0.921 0.000 0.869 2779 P CB 1.966 32.731 31.700 -1.558 0.000 1.100 2780 M N 1.872 121.215 119.600 -0.428 0.000 1.996 2780 M HA 0.326 4.806 4.480 -0.000 0.000 0.268 2780 M C 0.040 176.199 176.300 -0.235 0.000 0.888 2780 M CA -0.364 54.789 55.300 -0.244 0.000 0.939 2780 M CB 2.070 34.572 32.600 -0.164 0.000 1.736 2780 M HN 0.259 nan 8.290 nan 0.000 0.407 2781 R N 1.283 121.657 120.500 -0.209 0.000 2.265 2781 R HA 0.624 4.964 4.340 -0.000 0.000 0.314 2781 R C 0.263 176.504 176.300 -0.099 0.000 1.053 2781 R CA 0.053 56.065 56.100 -0.146 0.000 0.931 2781 R CB 0.998 31.218 30.300 -0.133 0.000 1.024 2781 R HN 0.789 nan 8.270 nan 0.000 0.457 2782 G N 0.474 109.244 108.800 -0.049 0.000 2.945 2782 G HA2 0.082 4.042 3.960 -0.000 0.000 0.156 2782 G HA3 0.082 4.042 3.960 -0.000 0.000 0.156 2782 G C 0.564 175.468 174.900 0.006 0.000 1.375 2782 G CA 0.284 45.368 45.100 -0.027 0.000 1.039 2782 G HN 0.642 nan 8.290 nan 0.000 0.586 2783 T N -3.167 111.435 114.554 0.079 0.000 3.034 2783 T HA 0.069 4.419 4.350 -0.000 0.000 0.248 2783 T C 2.104 177.042 174.700 0.396 0.000 1.040 2783 T CA 1.486 63.722 62.100 0.227 0.000 1.107 2783 T CB -0.041 68.947 68.868 0.199 0.000 0.932 2783 T HN 0.668 nan 8.240 nan 0.000 0.474 2784 S N 1.124 116.954 115.700 0.217 0.000 2.520 2784 S HA 0.311 4.781 4.470 -0.000 0.000 0.219 2784 S C -0.105 174.586 174.600 0.151 0.000 1.028 2784 S CA -0.048 58.256 58.200 0.173 0.000 0.921 2784 S CB -0.040 63.224 63.200 0.107 0.000 0.844 2784 S HN 0.742 nan 8.310 nan 0.000 0.495 2785 D N -0.141 120.340 120.400 0.135 0.000 2.643 2785 D HA 0.597 5.236 4.640 -0.000 0.000 0.283 2785 D C -1.206 175.148 176.300 0.090 0.000 1.242 2785 D CA -0.738 53.337 54.000 0.125 0.000 0.863 2785 D CB 0.901 41.757 40.800 0.093 0.000 1.382 2785 D HN 0.216 nan 8.370 nan 0.000 0.444 2786 I N -0.544 120.080 120.570 0.090 0.000 2.582 2786 I HA 0.488 4.657 4.170 -0.000 0.000 0.292 2786 I C -1.419 174.647 176.117 -0.084 0.000 1.066 2786 I CA -1.054 60.240 61.300 -0.009 0.000 1.053 2786 I CB 1.512 39.539 38.000 0.045 0.000 1.241 2786 I HN 0.394 nan 8.210 nan 0.000 0.421 2787 M N 6.250 125.731 119.600 -0.197 0.000 2.404 2787 M HA 0.402 4.882 4.480 -0.000 0.000 0.338 2787 M C -1.776 174.375 176.300 -0.248 0.000 1.150 2787 M CA -0.276 54.923 55.300 -0.169 0.000 1.016 2787 M CB 1.791 34.320 32.600 -0.119 0.000 1.672 2787 M HN 0.457 nan 8.290 nan 0.000 0.448 2788 W N 0.334 121.589 121.300 -0.074 0.000 2.819 2788 W HA 0.526 5.185 4.660 -0.000 0.000 0.337 2788 W C -0.816 175.730 176.519 0.045 0.000 1.077 2788 W CA -0.389 56.970 57.345 0.023 0.000 1.226 2788 W CB 2.241 31.762 29.460 0.102 0.000 1.419 2788 W HN 0.357 nan 8.180 nan 0.000 0.502 2789 T N 2.560 117.314 114.554 0.333 0.000 2.815 2789 T HA 0.464 4.814 4.350 -0.000 0.000 0.289 2789 T C -0.986 173.879 174.700 0.275 0.000 1.000 2789 T CA -0.567 61.655 62.100 0.204 0.000 0.958 2789 T CB 0.985 69.918 68.868 0.108 0.000 0.944 2789 T HN 0.090 nan 8.240 nan 0.000 0.442 2790 V N 4.297 124.370 119.914 0.265 0.000 2.347 2790 V HA 0.478 4.598 4.120 -0.000 0.000 0.280 2790 V C 0.163 176.424 176.094 0.277 0.000 1.021 2790 V CA -0.784 61.693 62.300 0.295 0.000 0.847 2790 V CB 1.366 33.419 31.823 0.383 0.000 0.990 2790 V HN 0.691 nan 8.190 nan 0.000 0.444 2791 K N 4.213 124.764 120.400 0.251 0.000 2.307 2791 K HA 0.486 4.806 4.320 -0.000 0.000 0.263 2791 K C -1.196 175.575 176.600 0.286 0.000 0.973 2791 K CA -0.613 55.820 56.287 0.243 0.000 0.846 2791 K CB 0.895 33.491 32.500 0.160 0.000 1.100 2791 K HN 0.516 nan 8.250 nan 0.000 0.438 2792 Y N 2.120 122.457 120.300 0.063 0.000 2.314 2792 Y HA 0.093 4.643 4.550 -0.000 0.000 0.334 2792 Y C 1.764 177.695 175.900 0.052 0.000 1.266 2792 Y CA -0.429 57.706 58.100 0.058 0.000 1.391 2792 Y CB 0.852 39.341 38.460 0.049 0.000 1.306 2792 Y HN 0.623 nan 8.280 nan 0.000 0.558 2793 R N 1.313 121.894 120.500 0.135 0.000 2.105 2793 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 2793 R C 1.070 177.438 176.300 0.113 0.000 1.135 2793 R CA 1.962 58.118 56.100 0.093 0.000 0.967 2793 R CB -0.215 30.118 30.300 0.054 0.000 0.861 2793 R HN 0.872 nan 8.270 nan 0.000 0.442 2794 N N -0.850 117.944 118.700 0.157 0.000 2.521 2794 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 2794 N C 0.979 176.546 175.510 0.095 0.000 1.146 2794 N CA 1.037 54.157 53.050 0.116 0.000 0.893 2794 N CB 0.538 39.095 38.487 0.116 0.000 0.975 2794 N HN 0.405 nan 8.380 nan 0.000 0.451 2795 G N -0.456 108.415 108.800 0.117 0.000 2.213 2795 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.226 2795 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.226 2795 G C -0.031 174.907 174.900 0.063 0.000 0.992 2795 G CA 0.087 45.236 45.100 0.081 0.000 0.632 2795 G HN 0.654 nan 8.290 nan 0.000 0.511 2796 K N 0.675 121.105 120.400 0.049 0.000 2.485 2796 K HA 0.425 4.744 4.320 -0.000 0.000 0.277 2796 K C -0.304 176.286 176.600 -0.015 0.000 0.990 2796 K CA 0.244 56.493 56.287 -0.064 0.000 0.994 2796 K CB 0.522 32.850 32.500 -0.286 0.000 0.906 2796 K HN 0.157 nan 8.250 nan 0.000 0.488 2797 V N 6.075 125.958 119.914 -0.052 0.000 2.577 2797 V HA 0.363 4.483 4.120 -0.000 0.000 0.303 2797 V C -0.497 175.549 176.094 -0.079 0.000 1.042 2797 V CA -0.854 61.439 62.300 -0.012 0.000 0.872 2797 V CB 1.499 33.320 31.823 -0.002 0.000 0.998 2797 V HN 0.667 nan 8.190 nan 0.000 0.423 2798 L N 5.196 126.383 121.223 -0.060 0.000 2.334 2798 L HA 0.721 5.061 4.340 -0.000 0.000 0.276 2798 L C -0.149 176.524 176.870 -0.327 0.000 1.014 2798 L CA -0.735 53.968 54.840 -0.228 0.000 0.815 2798 L CB 2.102 44.093 42.059 -0.113 0.000 1.268 2798 L HN 0.510 nan 8.230 nan 0.000 0.428 2799 R N 2.477 122.615 120.500 -0.604 0.000 2.561 2799 R HA 0.701 5.041 4.340 -0.000 0.000 0.297 2799 R C -1.592 174.266 176.300 -0.737 0.000 0.969 2799 R CA -0.550 55.277 56.100 -0.455 0.000 0.879 2799 R CB 2.119 32.281 30.300 -0.231 0.000 1.178 2799 R HN 0.339 nan 8.270 nan 0.000 0.445 2800 F N 0.747 120.656 119.950 -0.068 0.000 2.620 2800 F HA 0.537 5.064 4.527 -0.000 0.000 0.320 2800 F C -0.091 175.445 175.800 -0.440 0.000 1.069 2800 F CA -0.990 56.857 58.000 -0.256 0.000 0.953 2800 F CB 2.258 41.056 39.000 -0.337 0.000 1.322 2800 F HN 0.138 nan 8.300 nan 0.000 0.479 2801 K N 2.144 122.295 120.400 -0.415 0.000 2.581 2801 K HA 0.571 4.891 4.320 -0.000 0.000 0.249 2801 K C -2.222 174.193 176.600 -0.308 0.000 0.966 2801 K CA -0.328 55.751 56.287 -0.347 0.000 0.811 2801 K CB 1.273 33.710 32.500 -0.105 0.000 1.223 2801 K HN 0.608 nan 8.250 nan 0.000 0.438 2802 F N 1.745 121.810 119.950 0.191 0.000 2.563 2802 F HA 0.618 5.145 4.527 -0.000 0.000 0.316 2802 F C 0.483 176.355 175.800 0.120 0.000 1.076 2802 F CA -1.402 56.685 58.000 0.145 0.000 0.921 2802 F CB 1.888 40.979 39.000 0.152 0.000 1.209 2802 F HN 0.493 nan 8.300 nan 0.000 0.462 2803 A N 1.761 124.756 122.820 0.291 0.000 2.386 2803 A HA 0.545 4.865 4.320 -0.000 0.000 0.248 2803 A C 0.573 178.275 177.584 0.197 0.000 1.082 2803 A CA -0.223 51.927 52.037 0.188 0.000 0.789 2803 A CB 0.123 19.201 19.000 0.130 0.000 1.025 2803 A HN 0.964 nan 8.150 nan 0.000 0.490 2804 I N -2.778 117.896 120.570 0.173 0.000 4.774 2804 I HA 0.483 4.653 4.170 -0.000 0.000 0.330 2804 I C 0.420 176.610 176.117 0.122 0.000 1.287 2804 I CA -0.144 61.266 61.300 0.184 0.000 1.311 2804 I CB 0.327 38.480 38.000 0.255 0.000 1.315 2804 I HN 0.552 nan 8.210 nan 0.000 0.459 2805 R N 1.144 121.690 120.500 0.076 0.000 2.594 2805 R HA 0.304 4.644 4.340 -0.000 0.000 0.265 2805 R C -0.034 176.235 176.300 -0.050 0.000 1.070 2805 R CA 0.433 56.497 56.100 -0.060 0.000 0.909 2805 R CB 1.589 31.736 30.300 -0.256 0.000 1.243 2805 R HN 0.187 nan 8.270 nan 0.000 0.455 2806 T N -1.843 112.662 114.554 -0.083 0.000 3.069 2806 T HA 0.120 4.470 4.350 -0.000 0.000 0.252 2806 T C 0.481 175.135 174.700 -0.077 0.000 1.053 2806 T CA 0.593 62.661 62.100 -0.053 0.000 0.964 2806 T CB 0.035 68.880 68.868 -0.038 0.000 1.005 2806 T HN 0.604 nan 8.240 nan 0.000 0.532 2807 T N -0.702 113.766 114.554 -0.143 0.000 2.901 2807 T HA 0.688 5.038 4.350 -0.000 0.000 0.293 2807 T C -3.365 171.219 174.700 -0.192 0.000 1.084 2807 T CA -2.229 59.785 62.100 -0.144 0.000 1.008 2807 T CB 1.632 70.405 68.868 -0.157 0.000 1.170 2807 T HN -0.195 nan 8.240 nan 0.000 0.509 2808 P HA 0.203 nan 4.420 nan 0.000 0.269 2808 P C -0.825 176.408 177.300 -0.112 0.000 1.209 2808 P CA -0.368 62.705 63.100 -0.046 0.000 0.776 2808 P CB 0.270 31.974 31.700 0.008 0.000 0.876 2809 W N 1.466 122.765 121.300 -0.003 0.000 2.210 2809 W HA 0.377 5.037 4.660 -0.000 0.000 0.330 2809 W C 1.524 178.038 176.519 -0.009 0.000 1.334 2809 W CA 1.572 58.916 57.345 -0.003 0.000 1.227 2809 W CB -0.225 29.236 29.460 0.002 0.000 1.178 2809 W HN 0.748 nan 8.180 nan 0.000 0.560 2810 G N 1.025 109.920 108.800 0.158 0.000 2.148 2810 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.254 2810 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.254 2810 G C 0.907 175.815 174.900 0.013 0.000 0.981 2810 G CA 0.545 45.698 45.100 0.089 0.000 0.670 2810 G HN 0.796 nan 8.290 nan 0.000 0.528 2811 S N -0.913 114.767 115.700 -0.032 0.000 2.556 2811 S HA 0.448 4.918 4.470 -0.000 0.000 0.216 2811 S C 1.006 175.555 174.600 -0.084 0.000 0.970 2811 S CA -0.131 58.036 58.200 -0.054 0.000 0.912 2811 S CB 0.244 63.407 63.200 -0.061 0.000 0.790 2811 S HN 0.505 nan 8.310 nan 0.000 0.504 2812 I N 2.478 122.988 120.570 -0.100 0.000 2.598 2812 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 2812 I C 0.207 176.236 176.117 -0.147 0.000 1.140 2812 I CA 0.368 61.591 61.300 -0.128 0.000 1.420 2812 I CB 0.529 38.450 38.000 -0.132 0.000 1.387 2812 I HN 0.265 nan 8.210 nan 0.000 0.553 2813 Q N 8.688 128.382 119.800 -0.176 0.000 2.506 2813 Q HA 0.220 4.560 4.340 -0.000 0.000 0.242 2813 Q C -1.459 174.343 176.000 -0.330 0.000 1.060 2813 Q CA -1.728 53.948 55.803 -0.212 0.000 0.826 2813 Q CB 1.324 29.963 28.738 -0.163 0.000 1.169 2813 Q HN 0.476 nan 8.270 nan 0.000 0.521 2814 P HA -0.230 nan 4.420 nan 0.000 0.219 2814 P C 0.149 176.942 177.300 -0.844 0.000 1.158 2814 P CA 1.732 64.382 63.100 -0.750 0.000 0.895 2814 P CB 0.111 31.120 31.700 -1.152 0.000 0.792 2815 F N -0.750 118.993 119.950 -0.346 0.000 2.855 2815 F HA 0.292 4.819 4.527 -0.000 0.000 0.317 2815 F C 0.922 176.250 175.800 -0.787 0.000 1.169 2815 F CA -1.006 56.571 58.000 -0.705 0.000 1.299 2815 F CB -0.063 38.852 39.000 -0.141 0.000 0.962 2815 F HN -0.131 nan 8.300 nan 0.000 0.506 2816 E N 1.228 121.121 120.200 -0.512 0.000 2.585 2816 E HA 0.200 4.550 4.350 -0.000 0.000 0.252 2816 E C 1.374 177.810 176.600 -0.273 0.000 0.981 2816 E CA 1.089 57.310 56.400 -0.298 0.000 0.943 2816 E CB 0.361 29.930 29.700 -0.219 0.000 0.923 2816 E HN 0.647 nan 8.360 nan 0.000 0.486 2817 G N 4.128 112.889 108.800 -0.066 0.000 2.234 2817 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 2817 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 2817 G C -0.022 175.036 174.900 0.263 0.000 0.987 2817 G CA 0.131 45.276 45.100 0.075 0.000 0.625 2817 G HN 0.480 nan 8.290 nan 0.000 0.532 2818 F N 2.992 122.987 119.950 0.076 0.000 2.459 2818 F HA 0.481 5.008 4.527 -0.000 0.000 0.346 2818 F C -0.471 175.346 175.800 0.028 0.000 1.128 2818 F CA -2.680 55.354 58.000 0.057 0.000 1.268 2818 F CB -0.069 38.979 39.000 0.080 0.000 1.161 2818 F HN 0.010 nan 8.300 nan 0.000 0.583 2819 P HA 0.150 nan 4.420 nan 0.000 0.276 2819 P C -0.494 176.842 177.300 0.060 0.000 1.261 2819 P CA -0.462 62.691 63.100 0.088 0.000 0.800 2819 P CB 0.971 32.692 31.700 0.035 0.000 1.066 2820 E N 1.223 121.440 120.200 0.029 0.000 2.383 2820 E HA 0.183 4.533 4.350 -0.000 0.000 0.264 2820 E C -1.652 174.930 176.600 -0.031 0.000 1.050 2820 E CA -1.274 55.127 56.400 0.002 0.000 0.896 2820 E CB -0.489 29.213 29.700 0.003 0.000 0.982 2820 E HN 0.424 nan 8.360 nan 0.000 0.424 2821 P HA 0.097 nan 4.420 nan 0.000 0.274 2821 P C -0.516 176.752 177.300 -0.054 0.000 1.231 2821 P CA -0.218 62.838 63.100 -0.075 0.000 0.790 2821 P CB 0.710 32.350 31.700 -0.099 0.000 0.951 2822 T N -2.556 111.965 114.554 -0.056 0.000 2.903 2822 T HA 0.290 4.640 4.350 -0.000 0.000 0.299 2822 T C 0.912 175.584 174.700 -0.046 0.000 1.093 2822 T CA -0.755 61.319 62.100 -0.044 0.000 1.002 2822 T CB 1.749 70.593 68.868 -0.039 0.000 1.127 2822 T HN 0.326 nan 8.240 nan 0.000 0.488 2823 E N 0.264 120.442 120.200 -0.037 0.000 2.160 2823 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 2823 E C 1.658 178.234 176.600 -0.040 0.000 0.991 2823 E CA 1.322 57.701 56.400 -0.036 0.000 0.810 2823 E CB 0.018 29.701 29.700 -0.028 0.000 0.742 2823 E HN 0.801 nan 8.360 nan 0.000 0.466 2824 E N 0.881 121.057 120.200 -0.040 0.000 2.072 2824 E HA -0.130 4.219 4.350 -0.000 0.000 0.191 2824 E C 1.865 178.431 176.600 -0.058 0.000 0.985 2824 E CA 1.349 57.723 56.400 -0.044 0.000 0.801 2824 E CB -0.195 29.482 29.700 -0.039 0.000 0.750 2824 E HN 0.227 nan 8.360 nan 0.000 0.452 2825 A N 0.403 123.184 122.820 -0.065 0.000 1.969 2825 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 2825 A C 2.128 179.657 177.584 -0.091 0.000 1.169 2825 A CA 1.283 53.268 52.037 -0.086 0.000 0.635 2825 A CB -0.724 18.222 19.000 -0.091 0.000 0.810 2825 A HN 0.387 nan 8.150 nan 0.000 0.445 2826 L N -0.266 120.913 121.223 -0.075 0.000 2.261 2826 L HA -0.124 4.216 4.340 -0.000 0.000 0.216 2826 L C 1.806 178.636 176.870 -0.067 0.000 1.114 2826 L CA 1.919 56.717 54.840 -0.070 0.000 0.777 2826 L CB -0.324 41.703 42.059 -0.055 0.000 0.910 2826 L HN 0.336 nan 8.230 nan 0.000 0.440 2827 K N -0.854 119.507 120.400 -0.066 0.000 2.393 2827 K HA 0.118 4.438 4.320 -0.000 0.000 0.193 2827 K C 1.013 177.567 176.600 -0.077 0.000 1.026 2827 K CA 0.494 56.745 56.287 -0.061 0.000 1.064 2827 K CB 0.076 32.547 32.500 -0.049 0.000 0.833 2827 K HN 0.513 nan 8.250 nan 0.000 0.521 2828 S N 0.347 115.983 115.700 -0.106 0.000 2.713 2828 S HA 0.175 4.645 4.470 -0.000 0.000 0.277 2828 S C 0.842 175.334 174.600 -0.179 0.000 1.168 2828 S CA -0.700 57.411 58.200 -0.148 0.000 0.994 2828 S CB 1.138 64.226 63.200 -0.186 0.000 1.054 2828 S HN -0.030 nan 8.310 nan 0.000 0.555 2829 E N -0.042 119.995 120.200 -0.271 0.000 2.489 2829 E HA 0.245 4.594 4.350 -0.000 0.000 0.193 2829 E C -0.019 176.338 176.600 -0.405 0.000 1.057 2829 E CA -0.010 56.219 56.400 -0.285 0.000 0.866 2829 E CB -0.261 29.279 29.700 -0.267 0.000 0.916 2829 E HN 0.526 nan 8.360 nan 0.000 0.500 2830 L N 1.821 122.764 121.223 -0.465 0.000 2.410 2830 L HA 0.151 4.491 4.340 -0.000 0.000 0.273 2830 L C 0.624 177.371 176.870 -0.206 0.000 1.152 2830 L CA -0.057 54.546 54.840 -0.394 0.000 0.855 2830 L CB 0.388 42.235 42.059 -0.353 0.000 1.129 2830 L HN -0.144 nan 8.230 nan 0.000 0.463 2831 L N 2.412 123.554 121.223 -0.135 0.000 2.448 2831 L HA 0.520 4.860 4.340 -0.000 0.000 0.258 2831 L C 0.746 177.508 176.870 -0.179 0.000 1.104 2831 L CA -0.823 53.954 54.840 -0.105 0.000 0.800 2831 L CB 1.000 43.039 42.059 -0.033 0.000 1.241 2831 L HN 0.676 nan 8.230 nan 0.000 0.472 2832 A N 0.414 123.117 122.820 -0.194 0.000 2.567 2832 A HA 0.356 4.676 4.320 -0.000 0.000 0.240 2832 A C 1.174 178.305 177.584 -0.755 0.000 1.053 2832 A CA 0.752 52.562 52.037 -0.379 0.000 0.755 2832 A CB -0.598 18.298 19.000 -0.173 0.000 0.978 2832 A HN 1.124 nan 8.150 nan 0.000 0.507 2833 G N 1.629 109.740 108.800 -1.149 0.000 2.205 2833 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.261 2833 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.261 2833 G C 0.112 174.768 174.900 -0.407 0.000 0.980 2833 G CA 0.650 45.037 45.100 -1.189 0.000 0.632 2833 G HN 0.905 nan 8.290 nan 0.000 0.533 2834 E N 0.900 120.937 120.200 -0.271 0.000 2.349 2834 E HA 0.362 4.711 4.350 -0.000 0.000 0.262 2834 E C -1.217 175.341 176.600 -0.071 0.000 1.088 2834 E CA -1.235 55.110 56.400 -0.091 0.000 0.899 2834 E CB 1.294 30.985 29.700 -0.014 0.000 1.044 2834 E HN 0.196 nan 8.360 nan 0.000 0.420 2835 P HA -0.008 nan 4.420 nan 0.000 0.240 2835 P C 0.378 177.711 177.300 0.054 0.000 1.190 2835 P CA 0.683 63.846 63.100 0.105 0.000 0.781 2835 P CB 0.389 32.198 31.700 0.182 0.000 0.931 2836 E N 0.868 121.081 120.200 0.022 0.000 2.160 2836 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 2836 E C 2.075 178.697 176.600 0.037 0.000 0.991 2836 E CA 1.152 57.569 56.400 0.028 0.000 0.810 2836 E CB -0.632 29.086 29.700 0.030 0.000 0.742 2836 E HN 0.426 nan 8.360 nan 0.000 0.466 2837 I N -1.362 119.226 120.570 0.031 0.000 2.700 2837 I HA -0.167 4.002 4.170 -0.000 0.000 0.261 2837 I C 1.963 178.109 176.117 0.048 0.000 1.219 2837 I CA 1.147 62.483 61.300 0.061 0.000 1.463 2837 I CB -0.319 37.724 38.000 0.072 0.000 1.092 2837 I HN 0.005 nan 8.210 nan 0.000 0.452 2838 I N 1.739 122.331 120.570 0.036 0.000 2.928 2838 I HA 0.068 4.238 4.170 -0.000 0.000 0.266 2838 I C 1.868 177.993 176.117 0.014 0.000 1.234 2838 I CA 1.079 62.393 61.300 0.023 0.000 1.483 2838 I CB -0.336 37.673 38.000 0.015 0.000 1.097 2838 I HN 0.607 nan 8.210 nan 0.000 0.455 2839 G N 1.426 110.239 108.800 0.021 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 0.404 175.310 174.900 0.010 0.000 0.990 2839 G CA 0.164 45.273 45.100 0.015 0.000 0.646 2839 G HN 0.408 nan 8.290 nan 0.000 0.517 2840 T N -1.803 112.758 114.554 0.011 0.000 2.887 2840 T HA 0.698 5.048 4.350 -0.000 0.000 0.288 2840 T C 1.421 176.134 174.700 0.022 0.000 1.021 2840 T CA 0.672 62.777 62.100 0.009 0.000 1.000 2840 T CB 1.772 70.635 68.868 -0.008 0.000 1.034 2840 T HN 0.982 nan 8.240 nan 0.000 0.467 2841 S N 0.718 116.430 115.700 0.020 0.000 2.428 2841 S HA 0.063 4.533 4.470 -0.000 0.000 0.230 2841 S C 0.377 174.999 174.600 0.037 0.000 1.014 2841 S CA 0.114 58.330 58.200 0.025 0.000 0.957 2841 S CB -0.453 62.758 63.200 0.019 0.000 0.784 2841 S HN 0.826 nan 8.310 nan 0.000 0.499 2842 E N 0.004 120.230 120.200 0.043 0.000 2.244 2842 E HA 0.450 4.799 4.350 -0.000 0.000 0.266 2842 E C -1.421 175.246 176.600 0.112 0.000 0.914 2842 E CA -1.098 55.345 56.400 0.072 0.000 0.794 2842 E CB 1.128 30.860 29.700 0.052 0.000 1.210 2842 E HN 0.254 nan 8.360 nan 0.000 0.414 2843 F N 2.924 122.862 119.950 -0.020 0.000 2.578 2843 F HA 0.161 4.688 4.527 -0.000 0.000 0.381 2843 F C -2.033 173.758 175.800 -0.016 0.000 1.069 2843 F CA -1.945 56.042 58.000 -0.021 0.000 1.231 2843 F CB 0.322 39.307 39.000 -0.025 0.000 1.086 2843 F HN 0.200 nan 8.300 nan 0.000 0.564 2844 P HA -0.021 nan 4.420 nan 0.000 0.262 2844 P C -1.078 175.961 177.300 -0.434 0.000 1.182 2844 P CA 0.289 63.119 63.100 -0.449 0.000 0.761 2844 P CB 0.410 31.828 31.700 -0.471 0.000 0.795 2845 Q N 1.377 121.059 119.800 -0.197 0.000 2.235 2845 Q HA 0.581 4.921 4.340 -0.000 0.000 0.256 2845 Q C -0.777 175.165 176.000 -0.098 0.000 0.951 2845 Q CA -0.716 55.022 55.803 -0.109 0.000 0.890 2845 Q CB 2.577 31.291 28.738 -0.040 0.000 1.279 2845 Q HN 0.226 nan 8.270 nan 0.000 0.444 2846 V N 1.856 121.731 119.914 -0.064 0.000 2.577 2846 V HA 0.320 4.440 4.120 -0.000 0.000 0.303 2846 V C -0.919 175.160 176.094 -0.025 0.000 1.042 2846 V CA -0.818 61.453 62.300 -0.049 0.000 0.872 2846 V CB 1.646 33.438 31.823 -0.051 0.000 0.998 2846 V HN 0.638 nan 8.190 nan 0.000 0.423 2847 K N 5.737 126.124 120.400 -0.022 0.000 2.412 2847 K HA 0.250 4.570 4.320 -0.000 0.000 0.284 2847 K C -0.256 176.339 176.600 -0.008 0.000 1.046 2847 K CA 0.087 56.367 56.287 -0.012 0.000 0.999 2847 K CB 0.578 33.070 32.500 -0.012 0.000 0.941 2847 K HN 0.551 nan 8.250 nan 0.000 0.474 2848 K N 2.376 122.774 120.400 -0.003 0.000 2.185 2848 K HA 0.096 4.416 4.320 -0.000 0.000 0.271 2848 K C 0.005 176.604 176.600 -0.002 0.000 1.013 2848 K CA -0.486 55.800 56.287 -0.001 0.000 0.943 2848 K CB 0.935 33.437 32.500 0.003 0.000 0.998 2848 K HN 0.331 nan 8.250 nan 0.000 0.468 2849 K N 2.076 122.475 120.400 -0.002 0.000 2.379 2849 K HA 0.103 4.423 4.320 -0.000 0.000 0.284 2849 K C -0.047 176.552 176.600 -0.001 0.000 1.044 2849 K CA -0.228 56.058 56.287 -0.002 0.000 0.974 2849 K CB 0.778 33.276 32.500 -0.002 0.000 0.962 2849 K HN 0.721 nan 8.250 nan 0.000 0.474 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 -0.001 0.000 0.836 2850 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2850 A HN 0.000 nan 8.150 nan 0.000 0.486