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 2fja_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 -0.113 0.000 1.155 2702 P CA 0.000 62.927 63.100 -0.289 0.000 0.800 2702 P CB 0.000 31.620 31.700 -0.133 0.000 0.726 2703 S N 0.291 115.935 115.700 -0.095 0.000 2.617 2703 S HA 0.833 5.303 4.470 -0.000 0.000 0.269 2703 S C -0.386 174.263 174.600 0.082 0.000 1.292 2703 S CA -0.419 57.720 58.200 -0.101 0.000 1.010 2703 S CB 0.342 63.441 63.200 -0.168 0.000 0.944 2703 S HN 0.566 nan 8.310 nan 0.000 0.536 2704 F N -1.279 118.620 119.950 -0.085 0.000 2.641 2704 F HA 0.718 5.245 4.527 -0.000 0.000 0.308 2704 F C -1.597 174.187 175.800 -0.027 0.000 1.105 2704 F CA -1.451 56.527 58.000 -0.038 0.000 0.964 2704 F CB 0.783 39.762 39.000 -0.034 0.000 1.294 2704 F HN 0.426 nan 8.300 nan 0.000 0.442 2705 V N 2.575 122.557 119.914 0.112 0.000 2.481 2705 V HA 0.314 4.434 4.120 -0.000 0.000 0.286 2705 V C -0.294 175.871 176.094 0.118 0.000 1.042 2705 V CA -0.722 61.589 62.300 0.018 0.000 0.928 2705 V CB 1.356 33.208 31.823 0.050 0.000 0.986 2705 V HN 0.823 nan 8.190 nan 0.000 0.462 2706 N N 5.834 124.555 118.700 0.034 0.000 2.406 2706 N HA 0.229 4.969 4.740 -0.000 0.000 0.251 2706 N C -1.794 173.750 175.510 0.057 0.000 1.069 2706 N CA -1.813 51.288 53.050 0.086 0.000 0.947 2706 N CB 1.901 40.411 38.487 0.040 0.000 1.111 2706 N HN 0.258 nan 8.380 nan 0.000 0.497 2707 P HA -0.168 nan 4.420 nan 0.000 0.217 2707 P C 0.933 178.251 177.300 0.030 0.000 1.151 2707 P CA 1.204 64.331 63.100 0.046 0.000 0.849 2707 P CB 0.429 32.154 31.700 0.043 0.000 0.787 2708 E N 0.038 120.255 120.200 0.029 0.000 2.051 2708 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 2708 E C 1.735 178.341 176.600 0.010 0.000 0.991 2708 E CA 1.569 57.980 56.400 0.018 0.000 0.799 2708 E CB -0.449 29.263 29.700 0.020 0.000 0.748 2708 E HN 0.013 nan 8.360 nan 0.000 0.449 2709 K N 0.039 120.442 120.400 0.006 0.000 2.116 2709 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 2709 K C 0.939 177.534 176.600 -0.008 0.000 1.052 2709 K CA 0.525 56.808 56.287 -0.006 0.000 0.952 2709 K CB -1.157 31.332 32.500 -0.018 0.000 0.729 2709 K HN 0.242 nan 8.250 nan 0.000 0.446 2710 C N 4.046 123.345 119.300 -0.002 0.000 2.657 2710 C HA 0.050 4.510 4.460 -0.000 0.000 0.420 2710 C C 0.776 175.768 174.990 0.003 0.000 1.323 2710 C CA 0.067 59.085 59.018 -0.000 0.000 1.894 2710 C CB -0.275 27.473 27.740 0.012 0.000 2.681 2710 C HN 0.615 nan 8.230 nan 0.000 0.613 2711 D N 1.391 121.790 120.400 -0.000 0.000 2.562 2711 D HA 0.168 4.808 4.640 -0.000 0.000 0.246 2711 D C 1.018 177.319 176.300 0.002 0.000 1.347 2711 D CA 0.488 54.489 54.000 0.000 0.000 0.800 2711 D CB -0.684 40.112 40.800 -0.006 0.000 1.111 2711 D HN 1.315 nan 8.370 nan 0.000 0.508 2712 G N 0.487 109.290 108.800 0.006 0.000 2.203 2712 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.263 2712 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.263 2712 G C 0.960 175.859 174.900 -0.001 0.000 1.012 2712 G CA 0.013 45.117 45.100 0.008 0.000 0.749 2712 G HN 0.827 nan 8.290 nan 0.000 0.512 2713 C N -1.736 117.559 119.300 -0.008 0.000 4.114 2713 C HA -0.202 4.257 4.460 -0.000 0.000 0.300 2713 C C 2.228 177.209 174.990 -0.016 0.000 1.423 2713 C CA 1.512 60.520 59.018 -0.016 0.000 2.034 2713 C CB -1.635 26.094 27.740 -0.019 0.000 1.299 2713 C HN 0.852 nan 8.230 nan 0.000 0.727 2714 K N 0.996 121.389 120.400 -0.011 0.000 2.362 2714 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 2714 K C 1.627 178.218 176.600 -0.015 0.000 1.046 2714 K CA 1.568 57.849 56.287 -0.010 0.000 0.952 2714 K CB -0.124 32.373 32.500 -0.006 0.000 0.753 2714 K HN 0.722 nan 8.250 nan 0.000 0.466 2715 A N -0.296 122.513 122.820 -0.019 0.000 2.387 2715 A HA 0.303 4.623 4.320 -0.000 0.000 0.234 2715 A C -0.389 177.178 177.584 -0.028 0.000 1.253 2715 A CA -0.221 51.803 52.037 -0.022 0.000 0.894 2715 A CB 0.008 18.996 19.000 -0.021 0.000 0.963 2715 A HN 0.125 nan 8.150 nan 0.000 0.508 2716 L N -1.478 119.725 121.223 -0.032 0.000 2.301 2716 L HA 0.408 4.748 4.340 -0.000 0.000 0.264 2716 L C 0.983 177.825 176.870 -0.045 0.000 1.016 2716 L CA -0.237 54.576 54.840 -0.044 0.000 0.821 2716 L CB 1.099 43.126 42.059 -0.052 0.000 1.346 2716 L HN 0.280 nan 8.230 nan 0.000 0.429 2717 E N 0.483 120.648 120.200 -0.058 0.000 2.347 2717 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 2717 E C -0.177 176.384 176.600 -0.065 0.000 1.008 2717 E CA 0.515 56.880 56.400 -0.058 0.000 0.852 2717 E CB 0.224 29.884 29.700 -0.066 0.000 0.783 2717 E HN 0.457 nan 8.360 nan 0.000 0.505 2718 R N -1.024 119.428 120.500 -0.081 0.000 2.734 2718 R HA 0.360 4.699 4.340 -0.000 0.000 0.271 2718 R C -1.191 175.078 176.300 -0.053 0.000 1.021 2718 R CA -0.759 55.295 56.100 -0.077 0.000 0.893 2718 R CB 0.934 31.145 30.300 -0.148 0.000 1.244 2718 R HN -0.316 nan 8.270 nan 0.000 0.464 2719 T N 1.937 116.484 114.554 -0.011 0.000 2.723 2719 T HA 0.299 4.649 4.350 -0.000 0.000 0.297 2719 T C 1.351 176.084 174.700 0.054 0.000 0.925 2719 T CA 0.183 62.289 62.100 0.010 0.000 1.030 2719 T CB 1.308 70.185 68.868 0.014 0.000 0.905 2719 T HN 0.696 nan 8.240 nan 0.000 0.502 2720 A N 3.337 126.179 122.820 0.037 0.000 1.852 2720 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 2720 A C 2.695 180.351 177.584 0.121 0.000 1.215 2720 A CA 2.302 54.394 52.037 0.093 0.000 0.641 2720 A CB -1.479 17.540 19.000 0.031 0.000 0.838 2720 A HN 1.085 nan 8.150 nan 0.000 0.450 2721 C N -0.883 118.441 119.300 0.040 0.000 2.398 2721 C HA -0.138 4.322 4.460 -0.000 0.000 0.276 2721 C C 2.500 177.490 174.990 0.000 0.000 1.222 2721 C CA 1.598 60.619 59.018 0.005 0.000 1.746 2721 C CB -1.637 26.084 27.740 -0.031 0.000 2.039 2721 C HN 0.722 nan 8.230 nan 0.000 0.470 2722 E N -0.290 119.915 120.200 0.009 0.000 2.153 2722 E HA -0.259 4.090 4.350 -0.000 0.000 0.194 2722 E C 1.995 178.615 176.600 0.033 0.000 0.988 2722 E CA 1.607 58.005 56.400 -0.003 0.000 0.811 2722 E CB -0.404 29.296 29.700 -0.001 0.000 0.746 2722 E HN 0.888 nan 8.360 nan 0.000 0.466 2723 Y N 0.319 120.599 120.300 -0.033 0.000 2.220 2723 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 2723 Y C 1.989 177.879 175.900 -0.016 0.000 1.129 2723 Y CA 1.265 59.351 58.100 -0.024 0.000 1.161 2723 Y CB -0.218 38.227 38.460 -0.024 0.000 0.997 2723 Y HN 0.065 nan 8.280 nan 0.000 0.522 2724 I N 0.185 120.576 120.570 -0.298 0.000 2.480 2724 I HA -0.044 4.126 4.170 -0.000 0.000 0.251 2724 I C 0.852 176.846 176.117 -0.206 0.000 1.124 2724 I CA 0.202 61.281 61.300 -0.368 0.000 1.444 2724 I CB -0.514 37.423 38.000 -0.105 0.000 1.098 2724 I HN 0.341 nan 8.210 nan 0.000 0.428 2725 C N 4.206 123.437 119.300 -0.115 0.000 2.409 2725 C HA -0.006 4.454 4.460 -0.000 0.000 0.398 2725 C C -0.639 174.306 174.990 -0.076 0.000 1.507 2725 C CA -0.909 58.069 59.018 -0.066 0.000 1.460 2725 C CB -0.475 27.235 27.740 -0.051 0.000 2.472 2725 C HN 0.346 nan 8.230 nan 0.000 0.614 2726 P HA -0.014 nan 4.420 nan 0.000 0.230 2726 P C 0.727 177.989 177.300 -0.063 0.000 1.158 2726 P CA 1.155 64.220 63.100 -0.059 0.000 0.769 2726 P CB 0.014 31.693 31.700 -0.035 0.000 0.807 2727 N N -0.690 117.984 118.700 -0.042 0.000 2.235 2727 N HA 0.035 4.775 4.740 -0.000 0.000 0.231 2727 N C -0.395 175.094 175.510 -0.035 0.000 1.177 2727 N CA -0.038 52.987 53.050 -0.041 0.000 0.874 2727 N CB -0.566 37.909 38.487 -0.020 0.000 1.097 2727 N HN -0.198 nan 8.380 nan 0.000 0.518 2728 D N -0.073 120.300 120.400 -0.045 0.000 2.708 2728 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 2728 D C 0.417 176.687 176.300 -0.050 0.000 1.146 2728 D CA 0.564 54.535 54.000 -0.049 0.000 0.662 2728 D CB -1.026 39.750 40.800 -0.041 0.000 1.059 2728 D HN 0.381 nan 8.370 nan 0.000 0.428 2729 L N -0.933 120.260 121.223 -0.050 0.000 2.357 2729 L HA 0.164 4.504 4.340 -0.000 0.000 0.211 2729 L C 1.196 177.994 176.870 -0.121 0.000 1.075 2729 L CA 0.065 54.870 54.840 -0.058 0.000 0.830 2729 L CB -0.226 41.822 42.059 -0.020 0.000 0.996 2729 L HN 0.157 nan 8.230 nan 0.000 0.467 2730 M N 0.723 120.254 119.600 -0.116 0.000 2.162 2730 M HA 0.255 4.735 4.480 -0.000 0.000 0.356 2730 M C 0.059 176.240 176.300 -0.198 0.000 1.303 2730 M CA 0.721 55.926 55.300 -0.160 0.000 1.116 2730 M CB 0.383 32.924 32.600 -0.098 0.000 1.632 2730 M HN -0.075 nan 8.290 nan 0.000 0.469 2731 T N 3.369 117.716 114.554 -0.344 0.000 2.812 2731 T HA 0.792 5.142 4.350 -0.000 0.000 0.294 2731 T C -1.305 173.229 174.700 -0.276 0.000 1.159 2731 T CA -0.673 61.246 62.100 -0.301 0.000 1.008 2731 T CB 1.377 70.042 68.868 -0.339 0.000 1.289 2731 T HN 0.579 nan 8.240 nan 0.000 0.514 2732 L N 2.317 123.484 121.223 -0.094 0.000 2.317 2732 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 2732 L C -0.548 176.423 176.870 0.168 0.000 1.024 2732 L CA -0.891 53.972 54.840 0.038 0.000 0.810 2732 L CB 1.637 43.714 42.059 0.031 0.000 1.240 2732 L HN 0.633 nan 8.230 nan 0.000 0.427 2733 D N 2.495 123.055 120.400 0.267 0.000 2.468 2733 D HA 0.095 4.735 4.640 -0.000 0.000 0.218 2733 D C 0.871 177.237 176.300 0.109 0.000 1.155 2733 D CA -0.256 53.882 54.000 0.231 0.000 0.924 2733 D CB 0.968 41.863 40.800 0.157 0.000 1.029 2733 D HN 0.270 nan 8.370 nan 0.000 0.515 2734 K N 1.855 122.306 120.400 0.085 0.000 2.259 2734 K HA -0.261 4.059 4.320 -0.000 0.000 0.206 2734 K C 1.478 178.100 176.600 0.037 0.000 1.044 2734 K CA 1.474 57.792 56.287 0.051 0.000 0.931 2734 K CB 0.010 32.535 32.500 0.041 0.000 0.726 2734 K HN 0.372 nan 8.250 nan 0.000 0.467 2735 E N 1.288 121.508 120.200 0.033 0.000 1.999 2735 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 2735 E C 1.306 177.917 176.600 0.018 0.000 0.995 2735 E CA 1.788 58.199 56.400 0.018 0.000 0.825 2735 E CB -0.033 29.670 29.700 0.005 0.000 0.777 2735 E HN 0.257 nan 8.360 nan 0.000 0.459 2736 K N -0.428 119.984 120.400 0.021 0.000 2.362 2736 K HA 0.008 4.328 4.320 -0.000 0.000 0.200 2736 K C 0.196 176.814 176.600 0.030 0.000 1.046 2736 K CA 0.787 57.087 56.287 0.021 0.000 0.952 2736 K CB 0.058 32.571 32.500 0.021 0.000 0.753 2736 K HN 0.162 nan 8.250 nan 0.000 0.466 2737 M N 0.262 119.886 119.600 0.040 0.000 2.818 2737 M HA -0.188 4.292 4.480 -0.000 0.000 0.204 2737 M C -1.059 175.267 176.300 0.043 0.000 0.552 2737 M CA 1.298 56.621 55.300 0.038 0.000 0.687 2737 M CB -2.030 30.584 32.600 0.023 0.000 2.512 2737 M HN 0.102 nan 8.290 nan 0.000 0.563 2738 K N -0.521 119.918 120.400 0.066 0.000 2.371 2738 K HA 0.811 5.131 4.320 -0.000 0.000 0.251 2738 K C 0.265 176.943 176.600 0.130 0.000 0.934 2738 K CA -0.115 56.217 56.287 0.075 0.000 0.798 2738 K CB 2.170 34.709 32.500 0.065 0.000 1.204 2738 K HN 0.234 nan 8.250 nan 0.000 0.427 2739 A N 2.010 124.889 122.820 0.098 0.000 2.327 2739 A HA 0.532 4.852 4.320 -0.000 0.000 0.255 2739 A C -0.868 176.838 177.584 0.204 0.000 1.099 2739 A CA 0.165 52.256 52.037 0.090 0.000 0.801 2739 A CB -0.035 18.967 19.000 0.002 0.000 1.062 2739 A HN 0.772 nan 8.150 nan 0.000 0.496 2740 Y N -1.404 118.904 120.300 0.014 0.000 2.620 2740 Y HA 0.489 5.039 4.550 -0.000 0.000 0.331 2740 Y C -0.938 174.974 175.900 0.020 0.000 1.173 2740 Y CA -1.398 56.716 58.100 0.024 0.000 1.076 2740 Y CB 0.848 39.324 38.460 0.026 0.000 1.336 2740 Y HN 0.543 nan 8.280 nan 0.000 0.459 2741 N N 2.777 121.544 118.700 0.111 0.000 2.406 2741 N HA 0.137 4.877 4.740 -0.000 0.000 0.251 2741 N C 0.765 176.349 175.510 0.122 0.000 1.069 2741 N CA -0.250 52.815 53.050 0.025 0.000 0.947 2741 N CB 0.984 39.510 38.487 0.065 0.000 1.111 2741 N HN 0.986 nan 8.380 nan 0.000 0.497 2742 R N 2.436 122.919 120.500 -0.028 0.000 2.236 2742 R HA 0.029 4.369 4.340 -0.000 0.000 0.208 2742 R C 0.052 176.424 176.300 0.120 0.000 1.036 2742 R CA 0.911 57.088 56.100 0.128 0.000 1.001 2742 R CB 0.228 30.521 30.300 -0.011 0.000 0.896 2742 R HN 0.540 nan 8.270 nan 0.000 0.464 2743 E N 1.037 121.282 120.200 0.074 0.000 3.191 2743 E HA 0.162 4.512 4.350 -0.000 0.000 0.303 2743 E C -2.133 174.511 176.600 0.074 0.000 1.197 2743 E CA -1.565 54.877 56.400 0.070 0.000 0.901 2743 E CB 1.318 31.049 29.700 0.051 0.000 1.446 2743 E HN -0.015 nan 8.360 nan 0.000 0.385 2744 P HA -0.185 nan 4.420 nan 0.000 0.218 2744 P C 0.713 178.088 177.300 0.125 0.000 1.146 2744 P CA 1.229 64.379 63.100 0.085 0.000 0.813 2744 P CB 0.165 31.908 31.700 0.070 0.000 0.778 2745 D N -2.004 118.467 120.400 0.119 0.000 2.336 2745 D HA -0.044 4.596 4.640 -0.000 0.000 0.229 2745 D C 1.235 177.623 176.300 0.147 0.000 1.061 2745 D CA 0.390 54.478 54.000 0.147 0.000 0.875 2745 D CB -0.498 40.362 40.800 0.100 0.000 0.904 2745 D HN 0.106 nan 8.370 nan 0.000 0.525 2746 M N 0.183 119.865 119.600 0.138 0.000 2.347 2746 M HA 0.151 4.631 4.480 -0.000 0.000 0.302 2746 M C -0.162 176.237 176.300 0.165 0.000 1.051 2746 M CA -0.522 54.851 55.300 0.122 0.000 0.988 2746 M CB 0.157 32.798 32.600 0.068 0.000 1.475 2746 M HN 0.148 nan 8.290 nan 0.000 0.530 2747 C N 1.044 120.473 119.300 0.215 0.000 2.499 2747 C HA 0.171 4.631 4.460 -0.000 0.000 0.386 2747 C C 1.135 176.374 174.990 0.416 0.000 1.293 2747 C CA -0.236 58.919 59.018 0.230 0.000 1.884 2747 C CB -0.169 27.642 27.740 0.118 0.000 2.509 2747 C HN 0.753 nan 8.230 nan 0.000 0.566 2748 W N 3.087 124.483 121.300 0.161 0.000 3.256 2748 W HA 0.233 4.893 4.660 -0.000 0.000 0.269 2748 W C 1.208 177.874 176.519 0.244 0.000 1.310 2748 W CA 0.299 57.771 57.345 0.211 0.000 1.673 2748 W CB -0.469 29.069 29.460 0.130 0.000 1.115 2748 W HN 0.896 nan 8.180 nan 0.000 0.686 2749 E N -0.836 119.512 120.200 0.247 0.000 2.271 2749 E HA -0.306 4.044 4.350 -0.000 0.000 0.223 2749 E C 1.257 177.993 176.600 0.227 0.000 1.223 2749 E CA 0.629 57.091 56.400 0.104 0.000 0.704 2749 E CB -1.743 27.989 29.700 0.055 0.000 1.194 2749 E HN 0.489 nan 8.360 nan 0.000 0.375 2750 C N -2.053 117.407 119.300 0.266 0.000 2.594 2750 C HA 0.115 4.575 4.460 -0.000 0.000 0.265 2750 C C 1.243 176.485 174.990 0.420 0.000 1.351 2750 C CA 0.283 59.487 59.018 0.309 0.000 1.744 2750 C CB -0.745 27.251 27.740 0.426 0.000 1.890 2750 C HN 0.706 nan 8.230 nan 0.000 0.551 2751 Y N 0.838 121.204 120.300 0.109 0.000 4.798 2751 Y HA -0.291 4.259 4.550 -0.000 0.000 0.237 2751 Y C 1.903 177.851 175.900 0.080 0.000 1.017 2751 Y CA 0.811 58.975 58.100 0.106 0.000 2.010 2751 Y CB -2.472 36.112 38.460 0.205 0.000 1.582 2751 Y HN 0.461 nan 8.280 nan 0.000 0.621 2752 S N -0.614 115.194 115.700 0.180 0.000 2.368 2752 S HA -0.277 4.193 4.470 -0.000 0.000 0.225 2752 S C 2.160 176.789 174.600 0.049 0.000 1.030 2752 S CA 1.473 59.741 58.200 0.113 0.000 0.999 2752 S CB -0.631 62.622 63.200 0.088 0.000 0.844 2752 S HN 0.793 nan 8.310 nan 0.000 0.459 2753 C N 0.905 120.211 119.300 0.010 0.000 2.432 2753 C HA 0.037 4.497 4.460 -0.000 0.000 0.277 2753 C C 2.401 177.363 174.990 -0.047 0.000 1.249 2753 C CA 0.275 59.276 59.018 -0.028 0.000 1.725 2753 C CB -1.566 26.138 27.740 -0.060 0.000 2.028 2753 C HN 0.325 nan 8.230 nan 0.000 0.477 2754 V N 2.043 121.917 119.914 -0.067 0.000 2.332 2754 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 2754 V C 2.896 178.968 176.094 -0.037 0.000 1.055 2754 V CA 2.521 64.776 62.300 -0.075 0.000 1.038 2754 V CB -0.768 31.011 31.823 -0.072 0.000 0.651 2754 V HN 0.611 nan 8.190 nan 0.000 0.450 2755 K N -0.520 119.883 120.400 0.004 0.000 2.057 2755 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 2755 K C 1.655 178.223 176.600 -0.052 0.000 1.050 2755 K CA 1.125 57.391 56.287 -0.035 0.000 0.935 2755 K CB -0.179 32.323 32.500 0.003 0.000 0.715 2755 K HN 0.303 nan 8.250 nan 0.000 0.439 2756 M N 0.263 119.846 119.600 -0.028 0.000 2.505 2756 M HA 0.069 4.549 4.480 -0.000 0.000 0.230 2756 M C 0.395 176.675 176.300 -0.032 0.000 1.153 2756 M CA -0.094 55.189 55.300 -0.028 0.000 0.997 2756 M CB -0.948 31.663 32.600 0.018 0.000 1.606 2756 M HN 0.101 nan 8.290 nan 0.000 0.481 2757 C N 0.909 120.181 119.300 -0.047 0.000 2.529 2757 C HA 0.599 5.058 4.460 -0.000 0.000 0.329 2757 C C -1.889 173.065 174.990 -0.060 0.000 1.194 2757 C CA -1.566 57.422 59.018 -0.050 0.000 1.779 2757 C CB 1.569 29.275 27.740 -0.056 0.000 2.322 2757 C HN 0.188 nan 8.230 nan 0.000 0.500 2758 P HA -0.035 nan 4.420 nan 0.000 0.122 2758 P C 0.440 177.706 177.300 -0.057 0.000 1.017 2758 P CA 1.238 64.306 63.100 -0.052 0.000 0.989 2758 P CB -0.242 31.433 31.700 -0.042 0.000 1.568 2759 Q N -0.669 119.092 119.800 -0.066 0.000 1.802 2759 Q HA -0.273 4.067 4.340 -0.000 0.000 0.168 2759 Q C 1.597 177.555 176.000 -0.069 0.000 2.877 2759 Q CA 2.658 58.418 55.803 -0.071 0.000 0.455 2759 Q CB -2.527 26.172 28.738 -0.065 0.000 0.462 2759 Q HN 0.529 nan 8.270 nan 0.000 0.419 2760 G N -1.475 107.289 108.800 -0.060 0.000 3.519 2760 G HA2 0.502 4.462 3.960 -0.000 0.000 0.269 2760 G HA3 0.502 4.462 3.960 -0.000 0.000 0.269 2760 G C 1.062 175.920 174.900 -0.070 0.000 1.028 2760 G CA 0.652 45.718 45.100 -0.058 0.000 0.809 2760 G HN 0.548 nan 8.290 nan 0.000 0.521 2761 A N 0.373 123.147 122.820 -0.078 0.000 1.898 2761 A HA 0.448 4.768 4.320 -0.000 0.000 0.214 2761 A C 0.941 178.438 177.584 -0.146 0.000 1.183 2761 A CA 0.572 52.560 52.037 -0.081 0.000 0.622 2761 A CB -0.013 18.952 19.000 -0.059 0.000 0.824 2761 A HN 0.312 nan 8.150 nan 0.000 0.444 2762 I N -0.314 120.145 120.570 -0.186 0.000 2.530 2762 I HA 0.445 4.615 4.170 -0.000 0.000 0.297 2762 I C -0.847 175.036 176.117 -0.390 0.000 1.011 2762 I CA -0.684 60.434 61.300 -0.303 0.000 1.107 2762 I CB 1.846 39.713 38.000 -0.221 0.000 1.285 2762 I HN 0.128 nan 8.210 nan 0.000 0.436 2763 D N 3.615 123.597 120.400 -0.697 0.000 2.652 2763 D HA 0.636 5.276 4.640 -0.000 0.000 0.285 2763 D C -1.552 174.357 176.300 -0.651 0.000 1.173 2763 D CA -0.312 53.325 54.000 -0.605 0.000 0.981 2763 D CB 2.710 43.165 40.800 -0.576 0.000 1.440 2763 D HN 0.126 nan 8.370 nan 0.000 0.485 2764 V N 1.370 121.112 119.914 -0.287 0.000 2.656 2764 V HA 0.549 4.669 4.120 -0.000 0.000 0.307 2764 V C -0.312 175.886 176.094 0.173 0.000 1.051 2764 V CA -0.828 61.390 62.300 -0.136 0.000 0.893 2764 V CB 1.926 33.507 31.823 -0.403 0.000 0.999 2764 V HN 0.435 nan 8.190 nan 0.000 0.426 2765 R N 2.790 123.416 120.500 0.210 0.000 2.337 2765 R HA 0.454 4.794 4.340 -0.000 0.000 0.319 2765 R C 0.282 176.541 176.300 -0.069 0.000 0.954 2765 R CA -0.244 55.918 56.100 0.103 0.000 0.840 2765 R CB 1.248 31.544 30.300 -0.006 0.000 1.164 2765 R HN 0.958 nan 8.270 nan 0.000 0.472 2766 G N 3.561 112.319 108.800 -0.069 0.000 2.349 2766 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.232 2766 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.232 2766 G C -0.372 174.384 174.900 -0.240 0.000 1.240 2766 G CA 0.017 45.022 45.100 -0.158 0.000 0.870 2766 G HN 0.558 nan 8.290 nan 0.000 0.528 2767 Y N 0.662 120.791 120.300 -0.285 0.000 2.895 2767 Y HA 0.014 4.564 4.550 -0.000 0.000 0.334 2767 Y C 1.969 177.639 175.900 -0.384 0.000 1.261 2767 Y CA 0.357 58.261 58.100 -0.327 0.000 1.560 2767 Y CB 0.336 38.556 38.460 -0.402 0.000 1.253 2767 Y HN 0.434 nan 8.280 nan 0.000 0.582 2768 V N -0.761 119.112 119.914 -0.068 0.000 2.720 2768 V HA -0.247 3.873 4.120 -0.000 0.000 0.256 2768 V C 1.198 177.251 176.094 -0.069 0.000 1.082 2768 V CA 2.013 64.269 62.300 -0.072 0.000 1.101 2768 V CB -0.384 31.418 31.823 -0.035 0.000 0.693 2768 V HN 0.758 nan 8.190 nan 0.000 0.479 2769 D N 1.106 121.465 120.400 -0.069 0.000 2.133 2769 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 2769 D C 1.679 178.020 176.300 0.069 0.000 0.997 2769 D CA 2.629 56.629 54.000 -0.000 0.000 0.840 2769 D CB -0.321 40.502 40.800 0.039 0.000 0.947 2769 D HN 0.947 nan 8.370 nan 0.000 0.452 2770 Y N -2.841 117.492 120.300 0.056 0.000 2.610 2770 Y HA 0.517 5.066 4.550 -0.000 0.000 0.254 2770 Y C -0.226 175.699 175.900 0.041 0.000 1.110 2770 Y CA -0.740 57.382 58.100 0.037 0.000 1.238 2770 Y CB -0.052 38.422 38.460 0.023 0.000 1.322 2770 Y HN -0.314 nan 8.280 nan 0.000 0.547 2771 S N 4.095 119.750 115.700 -0.076 0.000 2.410 2771 S HA 0.487 4.957 4.470 -0.000 0.000 0.304 2771 S C -2.486 172.117 174.600 0.005 0.000 1.095 2771 S CA -0.952 57.246 58.200 -0.003 0.000 1.089 2771 S CB 0.852 63.984 63.200 -0.113 0.000 0.968 2771 S HN 0.114 nan 8.310 nan 0.000 0.480 2772 P HA 0.253 nan 4.420 nan 0.000 0.274 2772 P C -0.348 176.956 177.300 0.005 0.000 1.246 2772 P CA -0.569 62.542 63.100 0.019 0.000 0.795 2772 P CB 0.475 32.191 31.700 0.028 0.000 1.006 2773 L N 0.451 121.674 121.223 0.000 0.000 2.464 2773 L HA 0.346 4.686 4.340 -0.000 0.000 0.264 2773 L C 1.735 178.612 176.870 0.012 0.000 1.199 2773 L CA 0.933 55.770 54.840 -0.004 0.000 0.818 2773 L CB -0.333 41.719 42.059 -0.012 0.000 1.102 2773 L HN 0.807 nan 8.230 nan 0.000 0.473 2774 G N 0.667 109.478 108.800 0.019 0.000 2.259 2774 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.217 2774 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.217 2774 G C 0.433 175.363 174.900 0.051 0.000 1.001 2774 G CA -0.297 44.825 45.100 0.038 0.000 0.627 2774 G HN 1.025 nan 8.290 nan 0.000 0.501 2775 G N 0.087 108.909 108.800 0.036 0.000 2.448 2775 G HA2 0.833 4.793 3.960 -0.000 0.000 0.285 2775 G HA3 0.833 4.793 3.960 -0.000 0.000 0.285 2775 G C -0.133 174.815 174.900 0.080 0.000 1.176 2775 G CA 0.570 45.690 45.100 0.034 0.000 0.852 2775 G HN 1.741 nan 8.290 nan 0.000 0.530 2776 A N -0.279 122.605 122.820 0.107 0.000 2.594 2776 A HA 0.567 4.887 4.320 -0.000 0.000 0.296 2776 A C -1.104 176.599 177.584 0.197 0.000 1.061 2776 A CA -0.521 51.613 52.037 0.162 0.000 0.689 2776 A CB 1.055 20.153 19.000 0.163 0.000 1.280 2776 A HN 1.057 nan 8.150 nan 0.000 0.406 2777 C N 1.818 121.282 119.300 0.273 0.000 2.346 2777 C HA 0.676 5.136 4.460 -0.000 0.000 0.326 2777 C C -0.246 175.028 174.990 0.473 0.000 1.224 2777 C CA -0.537 58.681 59.018 0.333 0.000 1.408 2777 C CB 0.540 28.378 27.740 0.164 0.000 2.089 2777 C HN 0.652 nan 8.230 nan 0.000 0.456 2778 V N 6.802 126.955 119.914 0.397 0.000 2.409 2778 V HA 0.541 4.661 4.120 -0.000 0.000 0.291 2778 V C -2.116 173.977 176.094 -0.003 0.000 1.020 2778 V CA -1.146 61.284 62.300 0.216 0.000 0.848 2778 V CB 1.885 33.777 31.823 0.115 0.000 0.990 2778 V HN 0.709 nan 8.190 nan 0.000 0.430 2779 P HA 0.579 nan 4.420 nan 0.000 0.290 2779 P C -1.297 175.718 177.300 -0.476 0.000 1.283 2779 P CA -0.919 61.611 63.100 -0.951 0.000 0.869 2779 P CB 1.962 32.709 31.700 -1.587 0.000 1.100 2780 M N 2.023 121.357 119.600 -0.443 0.000 2.007 2780 M HA 0.372 4.852 4.480 -0.000 0.000 0.285 2780 M C 0.040 176.193 176.300 -0.244 0.000 0.893 2780 M CA -0.365 54.783 55.300 -0.253 0.000 0.925 2780 M CB 2.315 34.813 32.600 -0.171 0.000 1.568 2780 M HN 0.239 nan 8.290 nan 0.000 0.414 2781 R N 1.481 121.856 120.500 -0.209 0.000 2.221 2781 R HA 0.639 4.979 4.340 -0.000 0.000 0.327 2781 R C 0.224 176.462 176.300 -0.102 0.000 1.033 2781 R CA -0.011 56.000 56.100 -0.150 0.000 0.887 2781 R CB 1.060 31.277 30.300 -0.139 0.000 1.057 2781 R HN 0.833 nan 8.270 nan 0.000 0.455 2782 G N 0.445 109.213 108.800 -0.053 0.000 2.849 2782 G HA2 0.074 4.034 3.960 -0.000 0.000 0.174 2782 G HA3 0.074 4.034 3.960 -0.000 0.000 0.174 2782 G C 0.615 175.519 174.900 0.007 0.000 1.370 2782 G CA 0.243 45.326 45.100 -0.029 0.000 1.040 2782 G HN 0.631 nan 8.290 nan 0.000 0.582 2783 T N -3.071 111.530 114.554 0.079 0.000 3.039 2783 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 2783 T C 2.109 177.053 174.700 0.407 0.000 1.052 2783 T CA 1.499 63.738 62.100 0.231 0.000 1.125 2783 T CB -0.044 68.948 68.868 0.207 0.000 0.908 2783 T HN 0.626 nan 8.240 nan 0.000 0.473 2784 S N 0.281 116.113 115.700 0.221 0.000 2.520 2784 S HA 0.329 4.799 4.470 -0.000 0.000 0.219 2784 S C -0.438 174.254 174.600 0.152 0.000 1.028 2784 S CA -0.513 57.792 58.200 0.176 0.000 0.921 2784 S CB 0.164 63.428 63.200 0.108 0.000 0.844 2784 S HN 0.549 nan 8.310 nan 0.000 0.495 2785 D N 0.031 120.511 120.400 0.133 0.000 2.610 2785 D HA 0.626 5.266 4.640 -0.000 0.000 0.271 2785 D C -1.553 174.799 176.300 0.086 0.000 1.174 2785 D CA -0.602 53.470 54.000 0.120 0.000 0.949 2785 D CB 1.760 42.610 40.800 0.084 0.000 1.430 2785 D HN 0.227 nan 8.370 nan 0.000 0.467 2786 I N 0.314 120.932 120.570 0.080 0.000 2.619 2786 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 2786 I C -1.556 174.498 176.117 -0.105 0.000 1.100 2786 I CA -0.797 60.489 61.300 -0.023 0.000 1.043 2786 I CB 1.227 39.249 38.000 0.037 0.000 1.239 2786 I HN 0.296 nan 8.210 nan 0.000 0.420 2787 M N 6.568 126.039 119.600 -0.214 0.000 2.300 2787 M HA 0.384 4.864 4.480 -0.000 0.000 0.348 2787 M C -1.709 174.428 176.300 -0.272 0.000 1.151 2787 M CA -0.185 55.004 55.300 -0.185 0.000 1.046 2787 M CB 1.508 34.029 32.600 -0.131 0.000 1.647 2787 M HN 0.439 nan 8.290 nan 0.000 0.451 2788 W N 0.610 121.861 121.300 -0.083 0.000 2.819 2788 W HA 0.540 5.200 4.660 -0.000 0.000 0.337 2788 W C -0.786 175.763 176.519 0.050 0.000 1.077 2788 W CA -0.394 56.960 57.345 0.014 0.000 1.226 2788 W CB 2.271 31.778 29.460 0.077 0.000 1.419 2788 W HN 0.370 nan 8.180 nan 0.000 0.502 2789 T N 2.512 117.273 114.554 0.345 0.000 2.812 2789 T HA 0.507 4.857 4.350 -0.000 0.000 0.282 2789 T C -1.070 173.805 174.700 0.293 0.000 0.990 2789 T CA -0.587 61.644 62.100 0.219 0.000 0.960 2789 T CB 1.213 70.150 68.868 0.116 0.000 0.948 2789 T HN 0.088 nan 8.240 nan 0.000 0.438 2790 V N 4.050 124.131 119.914 0.278 0.000 2.357 2790 V HA 0.485 4.605 4.120 -0.000 0.000 0.284 2790 V C 0.057 176.322 176.094 0.284 0.000 1.018 2790 V CA -0.831 61.648 62.300 0.300 0.000 0.841 2790 V CB 1.486 33.540 31.823 0.384 0.000 0.991 2790 V HN 0.701 nan 8.190 nan 0.000 0.437 2791 K N 4.129 124.679 120.400 0.249 0.000 2.293 2791 K HA 0.501 4.821 4.320 -0.000 0.000 0.267 2791 K C -1.186 175.582 176.600 0.280 0.000 1.010 2791 K CA -0.582 55.850 56.287 0.242 0.000 0.875 2791 K CB 0.841 33.437 32.500 0.160 0.000 1.106 2791 K HN 0.516 nan 8.250 nan 0.000 0.450 2792 Y N 2.140 122.478 120.300 0.064 0.000 2.300 2792 Y HA 0.105 4.655 4.550 -0.000 0.000 0.328 2792 Y C 1.738 177.668 175.900 0.051 0.000 1.270 2792 Y CA -0.460 57.674 58.100 0.058 0.000 1.352 2792 Y CB 0.918 39.408 38.460 0.049 0.000 1.286 2792 Y HN 0.621 nan 8.280 nan 0.000 0.536 2793 R N 1.368 121.951 120.500 0.139 0.000 2.105 2793 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 2793 R C 1.064 177.432 176.300 0.114 0.000 1.135 2793 R CA 1.993 58.150 56.100 0.095 0.000 0.967 2793 R CB -0.219 30.114 30.300 0.055 0.000 0.861 2793 R HN 0.873 nan 8.270 nan 0.000 0.442 2794 N N -0.816 117.979 118.700 0.159 0.000 2.521 2794 N HA 0.040 4.780 4.740 -0.000 0.000 0.188 2794 N C 0.959 176.526 175.510 0.094 0.000 1.146 2794 N CA 1.019 54.138 53.050 0.116 0.000 0.893 2794 N CB 0.543 39.100 38.487 0.117 0.000 0.975 2794 N HN 0.410 nan 8.380 nan 0.000 0.451 2795 G N -0.451 108.417 108.800 0.115 0.000 2.213 2795 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.236 2795 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.236 2795 G C -0.025 174.910 174.900 0.060 0.000 0.991 2795 G CA 0.110 45.257 45.100 0.079 0.000 0.629 2795 G HN 0.654 nan 8.290 nan 0.000 0.517 2796 K N 0.697 121.124 120.400 0.044 0.000 2.485 2796 K HA 0.423 4.743 4.320 -0.000 0.000 0.277 2796 K C -0.252 176.341 176.600 -0.013 0.000 0.990 2796 K CA 0.184 56.433 56.287 -0.064 0.000 0.994 2796 K CB 0.518 32.847 32.500 -0.285 0.000 0.906 2796 K HN 0.135 nan 8.250 nan 0.000 0.488 2797 V N 6.386 126.274 119.914 -0.043 0.000 2.483 2797 V HA 0.350 4.470 4.120 -0.000 0.000 0.297 2797 V C -0.420 175.634 176.094 -0.067 0.000 1.027 2797 V CA -0.841 61.456 62.300 -0.005 0.000 0.855 2797 V CB 1.380 33.204 31.823 0.001 0.000 0.995 2797 V HN 0.664 nan 8.190 nan 0.000 0.424 2798 L N 5.306 126.505 121.223 -0.041 0.000 2.334 2798 L HA 0.725 5.065 4.340 -0.000 0.000 0.273 2798 L C -0.108 176.591 176.870 -0.284 0.000 1.013 2798 L CA -0.746 53.975 54.840 -0.198 0.000 0.816 2798 L CB 2.033 44.052 42.059 -0.067 0.000 1.278 2798 L HN 0.514 nan 8.230 nan 0.000 0.431 2799 R N 2.368 122.520 120.500 -0.579 0.000 2.575 2799 R HA 0.702 5.041 4.340 -0.000 0.000 0.293 2799 R C -1.627 174.237 176.300 -0.727 0.000 0.983 2799 R CA -0.548 55.294 56.100 -0.429 0.000 0.887 2799 R CB 2.116 32.280 30.300 -0.227 0.000 1.184 2799 R HN 0.332 nan 8.270 nan 0.000 0.445 2800 F N 0.763 120.672 119.950 -0.068 0.000 2.613 2800 F HA 0.529 5.056 4.527 -0.000 0.000 0.314 2800 F C -0.126 175.412 175.800 -0.436 0.000 1.075 2800 F CA -0.981 56.869 58.000 -0.250 0.000 0.945 2800 F CB 2.255 41.055 39.000 -0.332 0.000 1.310 2800 F HN 0.148 nan 8.300 nan 0.000 0.467 2801 K N 2.242 122.413 120.400 -0.382 0.000 2.565 2801 K HA 0.616 4.936 4.320 -0.000 0.000 0.249 2801 K C -2.204 174.224 176.600 -0.288 0.000 0.958 2801 K CA -0.336 55.755 56.287 -0.327 0.000 0.806 2801 K CB 1.326 33.770 32.500 -0.095 0.000 1.194 2801 K HN 0.623 nan 8.250 nan 0.000 0.434 2802 F N 1.720 121.783 119.950 0.189 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 -1.426 56.661 58.000 0.145 0.000 0.921 2802 F CB 1.945 41.038 39.000 0.155 0.000 1.209 2802 F HN 0.506 nan 8.300 nan 0.000 0.462 2803 A N 1.748 124.742 122.820 0.291 0.000 2.351 2803 A HA 0.568 4.888 4.320 -0.000 0.000 0.257 2803 A C 0.544 178.245 177.584 0.195 0.000 1.087 2803 A CA -0.273 51.876 52.037 0.188 0.000 0.798 2803 A CB 0.177 19.254 19.000 0.129 0.000 1.033 2803 A HN 0.960 nan 8.150 nan 0.000 0.488 2804 I N -2.747 117.927 120.570 0.173 0.000 4.774 2804 I HA 0.491 4.660 4.170 -0.000 0.000 0.330 2804 I C 0.403 176.590 176.117 0.116 0.000 1.287 2804 I CA -0.138 61.272 61.300 0.184 0.000 1.311 2804 I CB 0.326 38.483 38.000 0.261 0.000 1.315 2804 I HN 0.556 nan 8.210 nan 0.000 0.459 2805 R N 1.086 121.627 120.500 0.068 0.000 2.604 2805 R HA 0.305 4.645 4.340 -0.000 0.000 0.261 2805 R C -0.104 176.159 176.300 -0.062 0.000 1.080 2805 R CA 0.422 56.475 56.100 -0.078 0.000 0.917 2805 R CB 1.558 31.677 30.300 -0.301 0.000 1.252 2805 R HN 0.180 nan 8.270 nan 0.000 0.456 2806 T N -1.794 112.704 114.554 -0.093 0.000 3.069 2806 T HA 0.144 4.494 4.350 -0.000 0.000 0.252 2806 T C 0.367 175.017 174.700 -0.083 0.000 1.053 2806 T CA 0.518 62.582 62.100 -0.059 0.000 0.964 2806 T CB 0.043 68.886 68.868 -0.042 0.000 1.005 2806 T HN 0.601 nan 8.240 nan 0.000 0.532 2807 T N -0.692 113.771 114.554 -0.150 0.000 2.906 2807 T HA 0.685 5.035 4.350 -0.000 0.000 0.295 2807 T C -3.385 171.200 174.700 -0.191 0.000 1.075 2807 T CA -2.207 59.804 62.100 -0.148 0.000 1.005 2807 T CB 1.549 70.321 68.868 -0.161 0.000 1.136 2807 T HN -0.198 nan 8.240 nan 0.000 0.498 2808 P HA 0.198 nan 4.420 nan 0.000 0.268 2808 P C -0.791 176.456 177.300 -0.089 0.000 1.205 2808 P CA -0.347 62.729 63.100 -0.040 0.000 0.771 2808 P CB 0.237 31.941 31.700 0.007 0.000 0.858 2809 W N 1.974 123.272 121.300 -0.004 0.000 2.223 2809 W HA 0.347 5.007 4.660 -0.000 0.000 0.334 2809 W C 1.565 178.078 176.519 -0.009 0.000 1.334 2809 W CA 1.692 59.035 57.345 -0.003 0.000 1.246 2809 W CB -0.265 29.196 29.460 0.001 0.000 1.184 2809 W HN 0.760 nan 8.180 nan 0.000 0.563 2810 G N 1.068 109.967 108.800 0.164 0.000 2.148 2810 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.254 2810 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.254 2810 G C 0.908 175.818 174.900 0.017 0.000 0.981 2810 G CA 0.529 45.685 45.100 0.094 0.000 0.670 2810 G HN 0.819 nan 8.290 nan 0.000 0.528 2811 S N -0.880 114.804 115.700 -0.027 0.000 2.556 2811 S HA 0.453 4.923 4.470 -0.000 0.000 0.216 2811 S C 0.998 175.550 174.600 -0.080 0.000 0.970 2811 S CA -0.137 58.033 58.200 -0.050 0.000 0.912 2811 S CB 0.209 63.375 63.200 -0.057 0.000 0.790 2811 S HN 0.508 nan 8.310 nan 0.000 0.504 2812 I N 2.408 122.920 120.570 -0.096 0.000 2.618 2812 I HA 0.060 4.230 4.170 -0.000 0.000 0.284 2812 I C 0.269 176.298 176.117 -0.146 0.000 1.146 2812 I CA 0.363 61.586 61.300 -0.128 0.000 1.425 2812 I CB 0.521 38.441 38.000 -0.134 0.000 1.383 2812 I HN 0.256 nan 8.210 nan 0.000 0.562 2813 Q N 8.615 128.308 119.800 -0.178 0.000 2.506 2813 Q HA 0.218 4.558 4.340 -0.000 0.000 0.242 2813 Q C -1.448 174.347 176.000 -0.342 0.000 1.060 2813 Q CA -1.728 53.949 55.803 -0.210 0.000 0.826 2813 Q CB 1.277 29.918 28.738 -0.163 0.000 1.169 2813 Q HN 0.474 nan 8.270 nan 0.000 0.521 2814 P HA -0.230 nan 4.420 nan 0.000 0.219 2814 P C 0.082 176.776 177.300 -1.010 0.000 1.161 2814 P CA 1.732 64.341 63.100 -0.819 0.000 0.909 2814 P CB 0.102 31.104 31.700 -1.163 0.000 0.793 2815 F N -0.621 119.108 119.950 -0.368 0.000 2.908 2815 F HA 0.308 4.835 4.527 -0.000 0.000 0.328 2815 F C 0.866 176.183 175.800 -0.804 0.000 1.211 2815 F CA -0.969 56.572 58.000 -0.765 0.000 1.291 2815 F CB -0.111 38.797 39.000 -0.153 0.000 0.962 2815 F HN -0.137 nan 8.300 nan 0.000 0.505 2816 E N 1.171 121.033 120.200 -0.563 0.000 2.493 2816 E HA 0.259 4.609 4.350 -0.000 0.000 0.255 2816 E C 1.359 177.809 176.600 -0.249 0.000 0.999 2816 E CA 1.019 57.236 56.400 -0.305 0.000 0.934 2816 E CB 0.406 29.972 29.700 -0.223 0.000 0.940 2816 E HN 0.683 nan 8.360 nan 0.000 0.473 2817 G N 4.179 112.956 108.800 -0.038 0.000 2.205 2817 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.261 2817 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.261 2817 G C -0.050 175.036 174.900 0.309 0.000 0.980 2817 G CA 0.079 45.245 45.100 0.110 0.000 0.632 2817 G HN 0.475 nan 8.290 nan 0.000 0.533 2818 F N 2.836 122.834 119.950 0.080 0.000 2.429 2818 F HA 0.482 5.008 4.527 -0.000 0.000 0.348 2818 F C -0.514 175.306 175.800 0.034 0.000 1.109 2818 F CA -2.775 55.264 58.000 0.066 0.000 1.232 2818 F CB 0.060 39.123 39.000 0.105 0.000 1.157 2818 F HN 0.002 nan 8.300 nan 0.000 0.564 2819 P HA 0.158 nan 4.420 nan 0.000 0.276 2819 P C -0.452 176.882 177.300 0.057 0.000 1.261 2819 P CA -0.461 62.689 63.100 0.085 0.000 0.800 2819 P CB 1.035 32.755 31.700 0.032 0.000 1.066 2820 E N 1.193 121.409 120.200 0.026 0.000 2.404 2820 E HA 0.186 4.536 4.350 -0.000 0.000 0.261 2820 E C -1.676 174.903 176.600 -0.034 0.000 1.074 2820 E CA -1.257 55.141 56.400 -0.003 0.000 0.917 2820 E CB -0.537 29.162 29.700 -0.003 0.000 0.965 2820 E HN 0.431 nan 8.360 nan 0.000 0.433 2821 P HA 0.121 nan 4.420 nan 0.000 0.278 2821 P C -0.568 176.699 177.300 -0.056 0.000 1.238 2821 P CA -0.270 62.784 63.100 -0.076 0.000 0.794 2821 P CB 0.769 32.408 31.700 -0.101 0.000 0.955 2822 T N -2.445 112.075 114.554 -0.056 0.000 2.906 2822 T HA 0.286 4.636 4.350 -0.000 0.000 0.295 2822 T C 0.951 175.623 174.700 -0.047 0.000 1.061 2822 T CA -0.757 61.317 62.100 -0.045 0.000 1.000 2822 T CB 1.724 70.569 68.868 -0.040 0.000 1.103 2822 T HN 0.334 nan 8.240 nan 0.000 0.486 2823 E N 0.371 120.548 120.200 -0.038 0.000 2.130 2823 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 2823 E C 1.641 178.216 176.600 -0.041 0.000 0.998 2823 E CA 1.451 57.829 56.400 -0.037 0.000 0.806 2823 E CB 0.003 29.686 29.700 -0.028 0.000 0.738 2823 E HN 0.806 nan 8.360 nan 0.000 0.459 2824 E N 0.906 121.081 120.200 -0.041 0.000 2.072 2824 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 2824 E C 1.884 178.449 176.600 -0.058 0.000 0.985 2824 E CA 1.349 57.722 56.400 -0.044 0.000 0.801 2824 E CB -0.217 29.459 29.700 -0.040 0.000 0.750 2824 E HN 0.230 nan 8.360 nan 0.000 0.452 2825 A N 0.420 123.201 122.820 -0.065 0.000 1.972 2825 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 2825 A C 2.147 179.677 177.584 -0.090 0.000 1.169 2825 A CA 1.357 53.343 52.037 -0.086 0.000 0.635 2825 A CB -0.741 18.206 19.000 -0.089 0.000 0.810 2825 A HN 0.388 nan 8.150 nan 0.000 0.446 2826 L N -0.725 120.454 121.223 -0.073 0.000 2.261 2826 L HA -0.105 4.234 4.340 -0.000 0.000 0.216 2826 L C 1.560 178.391 176.870 -0.065 0.000 1.114 2826 L CA 1.775 56.574 54.840 -0.068 0.000 0.777 2826 L CB -0.229 41.798 42.059 -0.053 0.000 0.910 2826 L HN 0.123 nan 8.230 nan 0.000 0.440 2827 K N -0.372 119.989 120.400 -0.065 0.000 2.426 2827 K HA 0.210 4.529 4.320 -0.000 0.000 0.193 2827 K C 1.060 177.615 176.600 -0.076 0.000 1.028 2827 K CA 0.649 56.901 56.287 -0.060 0.000 1.047 2827 K CB -0.416 32.055 32.500 -0.048 0.000 0.821 2827 K HN 0.556 nan 8.250 nan 0.000 0.513 2828 S N 0.384 116.021 115.700 -0.105 0.000 2.694 2828 S HA 0.246 4.715 4.470 -0.000 0.000 0.278 2828 S C 0.886 175.379 174.600 -0.178 0.000 1.152 2828 S CA -0.561 57.549 58.200 -0.149 0.000 1.010 2828 S CB 1.344 64.431 63.200 -0.188 0.000 1.104 2828 S HN -0.035 nan 8.310 nan 0.000 0.547 2829 E N -0.059 119.976 120.200 -0.275 0.000 2.442 2829 E HA 0.243 4.593 4.350 -0.000 0.000 0.195 2829 E C 0.139 176.506 176.600 -0.388 0.000 1.030 2829 E CA 0.008 56.237 56.400 -0.285 0.000 0.869 2829 E CB -0.331 29.200 29.700 -0.281 0.000 0.857 2829 E HN 0.541 nan 8.360 nan 0.000 0.505 2830 L N 1.688 122.622 121.223 -0.481 0.000 2.453 2830 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 2830 L C 0.716 177.474 176.870 -0.187 0.000 1.182 2830 L CA 0.058 54.669 54.840 -0.382 0.000 0.858 2830 L CB 0.262 42.116 42.059 -0.341 0.000 1.120 2830 L HN -0.130 nan 8.230 nan 0.000 0.474 2831 L N 2.105 123.262 121.223 -0.112 0.000 2.416 2831 L HA 0.565 4.905 4.340 -0.000 0.000 0.263 2831 L C 0.661 177.443 176.870 -0.147 0.000 1.065 2831 L CA -0.900 53.892 54.840 -0.081 0.000 0.798 2831 L CB 1.075 43.127 42.059 -0.011 0.000 1.267 2831 L HN 0.690 nan 8.230 nan 0.000 0.467 2832 A N 0.171 122.904 122.820 -0.145 0.000 2.567 2832 A HA 0.370 4.690 4.320 -0.000 0.000 0.240 2832 A C 1.134 178.327 177.584 -0.653 0.000 1.053 2832 A CA 0.741 52.599 52.037 -0.297 0.000 0.755 2832 A CB -0.579 18.384 19.000 -0.060 0.000 0.978 2832 A HN 1.112 nan 8.150 nan 0.000 0.507 2833 G N 1.605 109.749 108.800 -1.093 0.000 2.205 2833 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 2833 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 2833 G C 0.109 174.755 174.900 -0.422 0.000 0.980 2833 G CA 0.650 45.019 45.100 -1.217 0.000 0.632 2833 G HN 0.902 nan 8.290 nan 0.000 0.533 2834 E N 0.902 120.943 120.200 -0.265 0.000 2.349 2834 E HA 0.364 4.714 4.350 -0.000 0.000 0.262 2834 E C -1.226 175.334 176.600 -0.067 0.000 1.088 2834 E CA -1.244 55.104 56.400 -0.087 0.000 0.899 2834 E CB 1.310 31.009 29.700 -0.002 0.000 1.044 2834 E HN 0.197 nan 8.360 nan 0.000 0.420 2835 P HA -0.003 nan 4.420 nan 0.000 0.240 2835 P C 0.421 177.750 177.300 0.049 0.000 1.190 2835 P CA 0.654 63.815 63.100 0.102 0.000 0.781 2835 P CB 0.404 32.212 31.700 0.180 0.000 0.931 2836 E N 0.869 121.079 120.200 0.017 0.000 2.118 2836 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 2836 E C 2.090 178.710 176.600 0.033 0.000 0.992 2836 E CA 1.251 57.665 56.400 0.024 0.000 0.804 2836 E CB -0.636 29.079 29.700 0.026 0.000 0.741 2836 E HN 0.417 nan 8.360 nan 0.000 0.458 2837 I N -1.277 119.308 120.570 0.025 0.000 2.567 2837 I HA -0.191 3.979 4.170 -0.000 0.000 0.257 2837 I C 2.032 178.177 176.117 0.047 0.000 1.184 2837 I CA 1.189 62.524 61.300 0.058 0.000 1.451 2837 I CB -0.377 37.665 38.000 0.069 0.000 1.089 2837 I HN 0.009 nan 8.210 nan 0.000 0.441 2838 I N 1.765 122.356 120.570 0.034 0.000 2.676 2838 I HA -0.002 4.168 4.170 -0.000 0.000 0.259 2838 I C 1.939 178.064 176.117 0.014 0.000 1.194 2838 I CA 1.213 62.527 61.300 0.023 0.000 1.473 2838 I CB -0.452 37.557 38.000 0.015 0.000 1.096 2838 I HN 0.630 nan 8.210 nan 0.000 0.443 2839 G N 1.191 110.003 108.800 0.020 0.000 2.179 2839 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 2839 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 2839 G C 0.442 175.348 174.900 0.010 0.000 0.990 2839 G CA 0.170 45.279 45.100 0.015 0.000 0.646 2839 G HN 0.419 nan 8.290 nan 0.000 0.517 2840 T N -1.643 112.917 114.554 0.010 0.000 2.912 2840 T HA 0.698 5.048 4.350 -0.000 0.000 0.288 2840 T C 1.494 176.207 174.700 0.021 0.000 1.030 2840 T CA 0.716 62.821 62.100 0.007 0.000 1.020 2840 T CB 1.773 70.636 68.868 -0.008 0.000 1.056 2840 T HN 0.973 nan 8.240 nan 0.000 0.480 2841 S N 0.722 116.433 115.700 0.019 0.000 2.428 2841 S HA 0.056 4.526 4.470 -0.000 0.000 0.230 2841 S C 0.392 175.014 174.600 0.037 0.000 1.014 2841 S CA 0.143 58.358 58.200 0.025 0.000 0.957 2841 S CB -0.473 62.738 63.200 0.018 0.000 0.784 2841 S HN 0.830 nan 8.310 nan 0.000 0.499 2842 E N 0.163 120.388 120.200 0.042 0.000 2.244 2842 E HA 0.441 4.791 4.350 -0.000 0.000 0.266 2842 E C -1.351 175.316 176.600 0.110 0.000 0.914 2842 E CA -1.100 55.343 56.400 0.072 0.000 0.794 2842 E CB 1.120 30.851 29.700 0.052 0.000 1.210 2842 E HN 0.260 nan 8.360 nan 0.000 0.414 2843 F N 3.225 123.164 119.950 -0.019 0.000 2.602 2843 F HA 0.112 4.638 4.527 -0.000 0.000 0.385 2843 F C -2.013 173.778 175.800 -0.015 0.000 1.063 2843 F CA -1.804 56.183 58.000 -0.021 0.000 1.233 2843 F CB 0.264 39.250 39.000 -0.023 0.000 1.067 2843 F HN 0.219 nan 8.300 nan 0.000 0.564 2844 P HA -0.018 nan 4.420 nan 0.000 0.262 2844 P C -1.035 176.008 177.300 -0.427 0.000 1.182 2844 P CA 0.269 63.111 63.100 -0.430 0.000 0.761 2844 P CB 0.419 31.853 31.700 -0.443 0.000 0.795 2845 Q N 1.386 121.070 119.800 -0.193 0.000 2.226 2845 Q HA 0.591 4.931 4.340 -0.000 0.000 0.256 2845 Q C -0.756 175.186 176.000 -0.097 0.000 0.962 2845 Q CA -0.696 55.042 55.803 -0.107 0.000 0.887 2845 Q CB 2.541 31.256 28.738 -0.038 0.000 1.282 2845 Q HN 0.219 nan 8.270 nan 0.000 0.449 2846 V N 1.782 121.658 119.914 -0.063 0.000 2.623 2846 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 2846 V C -1.028 175.052 176.094 -0.024 0.000 1.054 2846 V CA -0.816 61.454 62.300 -0.049 0.000 0.882 2846 V CB 1.778 33.569 31.823 -0.053 0.000 1.002 2846 V HN 0.642 nan 8.190 nan 0.000 0.424 2847 K N 5.870 126.258 120.400 -0.021 0.000 2.412 2847 K HA 0.288 4.608 4.320 -0.000 0.000 0.284 2847 K C -0.331 176.264 176.600 -0.008 0.000 1.046 2847 K CA -0.000 56.280 56.287 -0.012 0.000 0.999 2847 K CB 0.586 33.078 32.500 -0.012 0.000 0.941 2847 K HN 0.547 nan 8.250 nan 0.000 0.474 2848 K N 2.516 122.915 120.400 -0.003 0.000 2.144 2848 K HA 0.115 4.434 4.320 -0.000 0.000 0.270 2848 K C -0.024 176.575 176.600 -0.001 0.000 1.005 2848 K CA -0.615 55.672 56.287 -0.001 0.000 0.932 2848 K CB 1.020 33.523 32.500 0.004 0.000 1.021 2848 K HN 0.351 nan 8.250 nan 0.000 0.462 2849 K N 1.671 122.070 120.400 -0.001 0.000 2.401 2849 K HA 0.103 4.423 4.320 -0.000 0.000 0.278 2849 K C -0.029 176.570 176.600 -0.001 0.000 1.018 2849 K CA -0.233 56.053 56.287 -0.002 0.000 0.981 2849 K CB 0.697 33.196 32.500 -0.002 0.000 0.933 2849 K HN 0.712 nan 8.250 nan 0.000 0.477 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