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 1jnz_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 0.000 177.225 177.300 -0.126 0.000 1.155 2702 P CA 0.000 62.928 63.100 -0.287 0.000 0.800 2702 P CB 0.000 31.619 31.700 -0.136 0.000 0.726 2703 S N 0.280 115.914 115.700 -0.110 0.000 2.601 2703 S HA 0.827 5.297 4.470 -0.000 0.000 0.271 2703 S C -0.371 174.268 174.600 0.065 0.000 1.305 2703 S CA -0.434 57.696 58.200 -0.118 0.000 1.022 2703 S CB 0.330 63.426 63.200 -0.173 0.000 0.940 2703 S HN 0.569 nan 8.310 nan 0.000 0.525 2704 F N -1.194 118.707 119.950 -0.081 0.000 2.641 2704 F HA 0.722 5.249 4.527 -0.000 0.000 0.308 2704 F C -1.575 174.211 175.800 -0.023 0.000 1.105 2704 F CA -1.452 56.527 58.000 -0.034 0.000 0.964 2704 F CB 0.760 39.740 39.000 -0.033 0.000 1.294 2704 F HN 0.424 nan 8.300 nan 0.000 0.442 2705 V N 2.624 122.615 119.914 0.129 0.000 2.481 2705 V HA 0.318 4.438 4.120 -0.000 0.000 0.286 2705 V C -0.324 175.851 176.094 0.136 0.000 1.042 2705 V CA -0.696 61.625 62.300 0.034 0.000 0.928 2705 V CB 1.369 33.227 31.823 0.059 0.000 0.986 2705 V HN 0.814 nan 8.190 nan 0.000 0.462 2706 N N 5.982 124.712 118.700 0.050 0.000 2.406 2706 N HA 0.248 4.988 4.740 -0.000 0.000 0.251 2706 N C -1.785 173.763 175.510 0.063 0.000 1.069 2706 N CA -1.962 51.147 53.050 0.098 0.000 0.947 2706 N CB 1.820 40.339 38.487 0.053 0.000 1.111 2706 N HN 0.236 nan 8.380 nan 0.000 0.497 2707 P HA -0.165 nan 4.420 nan 0.000 0.216 2707 P C 0.873 178.193 177.300 0.032 0.000 1.153 2707 P CA 1.197 64.326 63.100 0.048 0.000 0.858 2707 P CB 0.365 32.091 31.700 0.044 0.000 0.789 2708 E N -0.174 120.045 120.200 0.031 0.000 2.265 2708 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 2708 E C 1.629 178.237 176.600 0.013 0.000 0.996 2708 E CA 1.501 57.913 56.400 0.021 0.000 0.832 2708 E CB -0.399 29.314 29.700 0.022 0.000 0.756 2708 E HN 0.138 nan 8.360 nan 0.000 0.491 2709 K N -1.134 119.273 120.400 0.011 0.000 2.335 2709 K HA 0.150 4.469 4.320 -0.000 0.000 0.195 2709 K C 0.244 176.841 176.600 -0.005 0.000 1.058 2709 K CA 0.307 56.593 56.287 -0.002 0.000 0.988 2709 K CB 0.274 32.768 32.500 -0.011 0.000 0.880 2709 K HN 0.117 nan 8.250 nan 0.000 0.513 2710 C N 3.673 122.974 119.300 0.002 0.000 2.576 2710 C HA 0.098 4.558 4.460 -0.000 0.000 0.401 2710 C C 0.662 175.655 174.990 0.006 0.000 1.314 2710 C CA -0.394 58.625 59.018 0.002 0.000 1.855 2710 C CB -0.226 27.522 27.740 0.014 0.000 2.537 2710 C HN 0.502 nan 8.230 nan 0.000 0.578 2711 D N 2.411 122.811 120.400 -0.000 0.000 2.501 2711 D HA 0.183 4.823 4.640 -0.000 0.000 0.224 2711 D C 1.288 177.589 176.300 0.002 0.000 1.202 2711 D CA 0.417 54.417 54.000 0.001 0.000 0.829 2711 D CB -0.428 40.369 40.800 -0.005 0.000 1.023 2711 D HN 1.204 nan 8.370 nan 0.000 0.499 2712 G N 0.212 109.016 108.800 0.006 0.000 2.187 2712 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.261 2712 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.261 2712 G C 1.015 175.914 174.900 -0.001 0.000 1.000 2712 G CA 0.011 45.116 45.100 0.008 0.000 0.718 2712 G HN 0.694 nan 8.290 nan 0.000 0.519 2713 C N -1.314 117.982 119.300 -0.008 0.000 4.233 2713 C HA -0.183 4.277 4.460 -0.000 0.000 0.292 2713 C C 2.045 177.026 174.990 -0.015 0.000 1.469 2713 C CA 1.316 60.325 59.018 -0.016 0.000 2.013 2713 C CB -1.452 26.277 27.740 -0.017 0.000 1.282 2713 C HN 0.683 nan 8.230 nan 0.000 0.796 2714 K N -0.265 120.129 120.400 -0.010 0.000 2.574 2714 K HA 0.173 4.493 4.320 -0.000 0.000 0.193 2714 K C 1.376 177.968 176.600 -0.013 0.000 1.035 2714 K CA 1.044 57.326 56.287 -0.009 0.000 0.982 2714 K CB -0.155 32.343 32.500 -0.004 0.000 0.795 2714 K HN 0.783 nan 8.250 nan 0.000 0.491 2715 A N 0.237 123.047 122.820 -0.017 0.000 2.564 2715 A HA 0.294 4.614 4.320 -0.000 0.000 0.279 2715 A C -0.170 177.398 177.584 -0.027 0.000 1.232 2715 A CA -0.222 51.803 52.037 -0.020 0.000 0.950 2715 A CB 0.294 19.283 19.000 -0.019 0.000 1.138 2715 A HN 0.052 nan 8.150 nan 0.000 0.526 2716 L N -1.172 120.033 121.223 -0.030 0.000 2.309 2716 L HA 0.439 4.779 4.340 -0.000 0.000 0.261 2716 L C 0.977 177.822 176.870 -0.043 0.000 1.021 2716 L CA -0.240 54.575 54.840 -0.041 0.000 0.823 2716 L CB 1.288 43.318 42.059 -0.049 0.000 1.366 2716 L HN 0.324 nan 8.230 nan 0.000 0.423 2717 E N 0.538 120.705 120.200 -0.055 0.000 2.274 2717 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 2717 E C -0.170 176.395 176.600 -0.058 0.000 0.996 2717 E CA 0.576 56.944 56.400 -0.054 0.000 0.840 2717 E CB 0.237 29.899 29.700 -0.063 0.000 0.772 2717 E HN 0.451 nan 8.360 nan 0.000 0.491 2718 R N -0.870 119.587 120.500 -0.072 0.000 2.710 2718 R HA 0.339 4.678 4.340 -0.000 0.000 0.270 2718 R C -1.225 175.048 176.300 -0.044 0.000 1.021 2718 R CA -0.754 55.307 56.100 -0.064 0.000 0.889 2718 R CB 0.901 31.133 30.300 -0.113 0.000 1.243 2718 R HN -0.315 nan 8.270 nan 0.000 0.464 2719 T N 2.026 116.575 114.554 -0.008 0.000 2.727 2719 T HA 0.261 4.611 4.350 -0.000 0.000 0.295 2719 T C 1.403 176.131 174.700 0.046 0.000 0.915 2719 T CA 0.202 62.307 62.100 0.009 0.000 1.066 2719 T CB 1.258 70.133 68.868 0.011 0.000 0.891 2719 T HN 0.691 nan 8.240 nan 0.000 0.516 2720 A N 3.229 126.067 122.820 0.028 0.000 1.869 2720 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 2720 A C 2.652 180.304 177.584 0.113 0.000 1.203 2720 A CA 2.192 54.275 52.037 0.077 0.000 0.638 2720 A CB -1.405 17.608 19.000 0.021 0.000 0.831 2720 A HN 1.076 nan 8.150 nan 0.000 0.450 2721 C N -0.966 118.357 119.300 0.039 0.000 2.413 2721 C HA -0.093 4.367 4.460 -0.000 0.000 0.276 2721 C C 2.491 177.482 174.990 0.002 0.000 1.236 2721 C CA 1.388 60.410 59.018 0.007 0.000 1.735 2721 C CB -1.562 26.161 27.740 -0.029 0.000 2.031 2721 C HN 0.716 nan 8.230 nan 0.000 0.474 2722 E N -0.040 120.165 120.200 0.009 0.000 2.110 2722 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 2722 E C 2.035 178.651 176.600 0.026 0.000 0.988 2722 E CA 1.620 58.017 56.400 -0.004 0.000 0.804 2722 E CB -0.437 29.262 29.700 -0.002 0.000 0.745 2722 E HN 0.863 nan 8.360 nan 0.000 0.458 2723 Y N 0.447 120.726 120.300 -0.035 0.000 2.200 2723 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 2723 Y C 2.010 177.899 175.900 -0.018 0.000 1.137 2723 Y CA 1.433 59.518 58.100 -0.025 0.000 1.163 2723 Y CB -0.222 38.223 38.460 -0.025 0.000 0.988 2723 Y HN 0.082 nan 8.280 nan 0.000 0.518 2724 I N 0.097 120.497 120.570 -0.284 0.000 2.584 2724 I HA -0.048 4.122 4.170 -0.000 0.000 0.255 2724 I C 0.849 176.846 176.117 -0.200 0.000 1.145 2724 I CA 0.196 61.288 61.300 -0.348 0.000 1.462 2724 I CB -0.472 37.486 38.000 -0.071 0.000 1.102 2724 I HN 0.349 nan 8.210 nan 0.000 0.433 2725 C N 4.064 123.294 119.300 -0.116 0.000 2.531 2725 C HA 0.019 4.479 4.460 -0.000 0.000 0.401 2725 C C -0.577 174.367 174.990 -0.076 0.000 1.473 2725 C CA -0.982 57.996 59.018 -0.068 0.000 1.472 2725 C CB -0.458 27.251 27.740 -0.052 0.000 2.429 2725 C HN 0.336 nan 8.230 nan 0.000 0.620 2726 P HA -0.027 nan 4.420 nan 0.000 0.225 2726 P C 0.749 178.012 177.300 -0.062 0.000 1.148 2726 P CA 1.198 64.263 63.100 -0.057 0.000 0.779 2726 P CB 0.026 31.708 31.700 -0.029 0.000 0.780 2727 N N -0.886 117.790 118.700 -0.040 0.000 2.200 2727 N HA 0.036 4.776 4.740 -0.000 0.000 0.224 2727 N C -0.440 175.050 175.510 -0.034 0.000 1.179 2727 N CA -0.042 52.985 53.050 -0.038 0.000 0.877 2727 N CB -0.522 37.956 38.487 -0.015 0.000 1.072 2727 N HN -0.200 nan 8.380 nan 0.000 0.519 2728 D N -0.121 120.252 120.400 -0.045 0.000 2.708 2728 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 2728 D C 0.450 176.721 176.300 -0.048 0.000 1.146 2728 D CA 0.574 54.545 54.000 -0.048 0.000 0.662 2728 D CB -0.993 39.782 40.800 -0.041 0.000 1.059 2728 D HN 0.368 nan 8.370 nan 0.000 0.428 2729 L N -0.960 120.234 121.223 -0.048 0.000 2.316 2729 L HA 0.165 4.505 4.340 -0.000 0.000 0.207 2729 L C 1.198 178.000 176.870 -0.113 0.000 1.070 2729 L CA 0.068 54.876 54.840 -0.053 0.000 0.820 2729 L CB -0.241 41.808 42.059 -0.016 0.000 0.992 2729 L HN 0.168 nan 8.230 nan 0.000 0.466 2730 M N 0.762 120.294 119.600 -0.113 0.000 2.162 2730 M HA 0.257 4.737 4.480 -0.000 0.000 0.356 2730 M C 0.050 176.229 176.300 -0.202 0.000 1.303 2730 M CA 0.755 55.960 55.300 -0.159 0.000 1.116 2730 M CB 0.413 32.954 32.600 -0.098 0.000 1.632 2730 M HN -0.065 nan 8.290 nan 0.000 0.469 2731 T N 3.263 117.605 114.554 -0.352 0.000 2.787 2731 T HA 0.758 5.108 4.350 -0.000 0.000 0.297 2731 T C -1.315 173.194 174.700 -0.319 0.000 1.221 2731 T CA -0.677 61.232 62.100 -0.318 0.000 1.006 2731 T CB 1.383 70.041 68.868 -0.350 0.000 1.328 2731 T HN 0.578 nan 8.240 nan 0.000 0.509 2732 L N 2.402 123.550 121.223 -0.126 0.000 2.309 2732 L HA 0.468 4.808 4.340 -0.000 0.000 0.282 2732 L C -0.410 176.556 176.870 0.160 0.000 1.036 2732 L CA -0.862 53.986 54.840 0.014 0.000 0.806 2732 L CB 1.517 43.590 42.059 0.023 0.000 1.220 2732 L HN 0.641 nan 8.230 nan 0.000 0.429 2733 D N 2.567 123.141 120.400 0.290 0.000 2.422 2733 D HA 0.083 4.723 4.640 -0.000 0.000 0.227 2733 D C 0.709 177.084 176.300 0.125 0.000 1.190 2733 D CA -0.245 53.920 54.000 0.275 0.000 0.905 2733 D CB 1.119 42.035 40.800 0.194 0.000 1.034 2733 D HN 0.292 nan 8.370 nan 0.000 0.507 2734 K N 2.183 122.640 120.400 0.095 0.000 2.360 2734 K HA -0.180 4.140 4.320 -0.000 0.000 0.201 2734 K C 1.480 178.104 176.600 0.040 0.000 1.046 2734 K CA 0.922 57.242 56.287 0.056 0.000 0.940 2734 K CB 0.164 32.691 32.500 0.044 0.000 0.748 2734 K HN 0.342 nan 8.250 nan 0.000 0.465 2735 E N 1.561 121.784 120.200 0.038 0.000 2.015 2735 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 2735 E C 1.193 177.804 176.600 0.020 0.000 0.991 2735 E CA 1.665 58.077 56.400 0.020 0.000 0.802 2735 E CB 0.096 29.800 29.700 0.007 0.000 0.759 2735 E HN 0.209 nan 8.360 nan 0.000 0.447 2736 K N -0.568 119.847 120.400 0.025 0.000 2.305 2736 K HA 0.087 4.407 4.320 -0.000 0.000 0.199 2736 K C -0.004 176.616 176.600 0.033 0.000 1.047 2736 K CA 0.617 56.919 56.287 0.025 0.000 0.976 2736 K CB 0.201 32.717 32.500 0.026 0.000 0.765 2736 K HN 0.097 nan 8.250 nan 0.000 0.474 2737 M N 0.792 120.418 119.600 0.044 0.000 2.503 2737 M HA -0.176 4.304 4.480 -0.000 0.000 0.208 2737 M C -1.127 175.200 176.300 0.046 0.000 0.434 2737 M CA 1.275 56.600 55.300 0.040 0.000 0.551 2737 M CB -2.048 30.567 32.600 0.025 0.000 2.025 2737 M HN 0.098 nan 8.290 nan 0.000 0.827 2738 K N -0.744 119.699 120.400 0.072 0.000 2.469 2738 K HA 0.842 5.162 4.320 -0.000 0.000 0.254 2738 K C 0.031 176.710 176.600 0.131 0.000 0.939 2738 K CA -0.285 56.049 56.287 0.079 0.000 0.812 2738 K CB 2.309 34.854 32.500 0.074 0.000 1.301 2738 K HN 0.246 nan 8.250 nan 0.000 0.433 2739 A N 1.658 124.533 122.820 0.092 0.000 2.313 2739 A HA 0.620 4.940 4.320 -0.000 0.000 0.261 2739 A C -1.052 176.638 177.584 0.175 0.000 1.090 2739 A CA 0.038 52.115 52.037 0.066 0.000 0.807 2739 A CB -0.005 18.990 19.000 -0.008 0.000 1.055 2739 A HN 0.739 nan 8.150 nan 0.000 0.492 2740 Y N -0.733 119.575 120.300 0.014 0.000 2.565 2740 Y HA 0.486 5.036 4.550 -0.000 0.000 0.330 2740 Y C -0.867 175.044 175.900 0.019 0.000 1.150 2740 Y CA -1.469 56.645 58.100 0.024 0.000 1.055 2740 Y CB 0.852 39.327 38.460 0.026 0.000 1.337 2740 Y HN 0.553 nan 8.280 nan 0.000 0.457 2741 N N 3.051 121.824 118.700 0.122 0.000 2.420 2741 N HA 0.101 4.840 4.740 -0.000 0.000 0.262 2741 N C 0.839 176.437 175.510 0.146 0.000 1.144 2741 N CA -0.101 52.973 53.050 0.040 0.000 0.952 2741 N CB 0.951 39.481 38.487 0.071 0.000 1.081 2741 N HN 1.006 nan 8.380 nan 0.000 0.480 2742 R N 2.518 123.020 120.500 0.003 0.000 2.236 2742 R HA 0.031 4.371 4.340 -0.000 0.000 0.208 2742 R C 0.090 176.466 176.300 0.127 0.000 1.036 2742 R CA 0.906 57.095 56.100 0.148 0.000 1.001 2742 R CB 0.221 30.530 30.300 0.014 0.000 0.896 2742 R HN 0.560 nan 8.270 nan 0.000 0.464 2743 E N 1.109 121.356 120.200 0.078 0.000 3.191 2743 E HA 0.171 4.521 4.350 -0.000 0.000 0.303 2743 E C -2.107 174.537 176.600 0.073 0.000 1.197 2743 E CA -1.660 54.783 56.400 0.072 0.000 0.901 2743 E CB 1.297 31.029 29.700 0.053 0.000 1.446 2743 E HN -0.021 nan 8.360 nan 0.000 0.385 2744 P HA -0.207 nan 4.420 nan 0.000 0.217 2744 P C 0.763 178.133 177.300 0.116 0.000 1.148 2744 P CA 1.380 64.528 63.100 0.079 0.000 0.834 2744 P CB 0.149 31.888 31.700 0.065 0.000 0.783 2745 D N -2.104 118.365 120.400 0.115 0.000 2.352 2745 D HA -0.058 4.582 4.640 -0.000 0.000 0.232 2745 D C 1.274 177.663 176.300 0.149 0.000 1.055 2745 D CA 0.459 54.546 54.000 0.146 0.000 0.891 2745 D CB -0.547 40.314 40.800 0.101 0.000 0.897 2745 D HN 0.110 nan 8.370 nan 0.000 0.529 2746 M N 0.214 119.895 119.600 0.135 0.000 2.412 2746 M HA 0.155 4.635 4.480 -0.000 0.000 0.315 2746 M C -0.219 176.176 176.300 0.160 0.000 1.092 2746 M CA -0.541 54.832 55.300 0.121 0.000 0.974 2746 M CB 0.118 32.760 32.600 0.070 0.000 1.437 2746 M HN 0.142 nan 8.290 nan 0.000 0.524 2747 C N 0.936 120.358 119.300 0.204 0.000 2.499 2747 C HA 0.176 4.636 4.460 -0.000 0.000 0.386 2747 C C 1.135 176.363 174.990 0.396 0.000 1.293 2747 C CA -0.254 58.894 59.018 0.215 0.000 1.884 2747 C CB -0.119 27.682 27.740 0.101 0.000 2.509 2747 C HN 0.761 nan 8.230 nan 0.000 0.566 2748 W N 2.996 124.386 121.300 0.151 0.000 3.197 2748 W HA 0.237 4.897 4.660 -0.000 0.000 0.274 2748 W C 1.209 177.868 176.519 0.233 0.000 1.297 2748 W CA 0.325 57.791 57.345 0.202 0.000 1.662 2748 W CB -0.432 29.102 29.460 0.124 0.000 1.106 2748 W HN 0.896 nan 8.180 nan 0.000 0.663 2749 E N -0.849 119.488 120.200 0.228 0.000 2.320 2749 E HA -0.305 4.045 4.350 -0.000 0.000 0.234 2749 E C 1.284 177.995 176.600 0.185 0.000 1.183 2749 E CA 0.628 57.070 56.400 0.070 0.000 0.713 2749 E CB -1.725 27.995 29.700 0.033 0.000 1.226 2749 E HN 0.490 nan 8.360 nan 0.000 0.382 2750 C N -1.983 117.460 119.300 0.238 0.000 2.594 2750 C HA 0.092 4.552 4.460 -0.000 0.000 0.265 2750 C C 1.237 176.470 174.990 0.404 0.000 1.351 2750 C CA 0.367 59.561 59.018 0.294 0.000 1.744 2750 C CB -0.786 27.201 27.740 0.412 0.000 1.890 2750 C HN 0.696 nan 8.230 nan 0.000 0.551 2751 Y N 0.888 121.253 120.300 0.108 0.000 4.668 2751 Y HA -0.280 4.270 4.550 -0.000 0.000 0.234 2751 Y C 1.851 177.799 175.900 0.079 0.000 1.056 2751 Y CA 0.807 58.969 58.100 0.105 0.000 2.025 2751 Y CB -2.466 36.117 38.460 0.204 0.000 1.613 2751 Y HN 0.472 nan 8.280 nan 0.000 0.653 2752 S N -0.718 115.087 115.700 0.174 0.000 2.355 2752 S HA -0.243 4.227 4.470 -0.000 0.000 0.222 2752 S C 2.165 176.796 174.600 0.051 0.000 1.031 2752 S CA 1.299 59.567 58.200 0.112 0.000 0.993 2752 S CB -0.563 62.691 63.200 0.089 0.000 0.859 2752 S HN 0.791 nan 8.310 nan 0.000 0.453 2753 C N 1.064 120.373 119.300 0.015 0.000 2.432 2753 C HA 0.024 4.484 4.460 -0.000 0.000 0.277 2753 C C 2.398 177.366 174.990 -0.036 0.000 1.249 2753 C CA 0.292 59.298 59.018 -0.021 0.000 1.725 2753 C CB -1.577 26.131 27.740 -0.053 0.000 2.028 2753 C HN 0.316 nan 8.230 nan 0.000 0.477 2754 V N 2.172 122.056 119.914 -0.050 0.000 2.282 2754 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 2754 V C 2.892 178.972 176.094 -0.022 0.000 1.057 2754 V CA 2.649 64.918 62.300 -0.051 0.000 1.032 2754 V CB -0.780 31.035 31.823 -0.015 0.000 0.645 2754 V HN 0.622 nan 8.190 nan 0.000 0.447 2755 K N -0.709 119.700 120.400 0.015 0.000 2.148 2755 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 2755 K C 1.820 178.391 176.600 -0.049 0.000 1.050 2755 K CA 1.128 57.395 56.287 -0.033 0.000 0.942 2755 K CB -0.175 32.323 32.500 -0.003 0.000 0.724 2755 K HN 0.315 nan 8.250 nan 0.000 0.446 2756 M N 0.091 119.676 119.600 -0.026 0.000 2.502 2756 M HA 0.031 4.511 4.480 -0.000 0.000 0.243 2756 M C 0.584 176.863 176.300 -0.035 0.000 1.130 2756 M CA -0.110 55.173 55.300 -0.028 0.000 1.055 2756 M CB -0.792 31.818 32.600 0.016 0.000 1.457 2756 M HN 0.054 nan 8.290 nan 0.000 0.488 2757 C N 5.959 125.233 119.300 -0.043 0.000 2.610 2757 C HA 0.197 4.657 4.460 -0.000 0.000 0.382 2757 C C -0.219 174.738 174.990 -0.055 0.000 1.287 2757 C CA -1.241 57.748 59.018 -0.047 0.000 1.640 2757 C CB -0.141 27.564 27.740 -0.058 0.000 2.335 2757 C HN 0.344 nan 8.230 nan 0.000 0.577 2758 P HA -0.143 nan 4.420 nan 0.000 0.221 2758 P C 0.850 178.121 177.300 -0.049 0.000 1.145 2758 P CA 1.544 64.612 63.100 -0.054 0.000 0.795 2758 P CB 0.111 31.780 31.700 -0.052 0.000 0.775 2759 Q N -0.976 118.798 119.800 -0.044 0.000 2.360 2759 Q HA 0.189 4.529 4.340 -0.000 0.000 0.202 2759 Q C 1.355 177.328 176.000 -0.045 0.000 0.915 2759 Q CA 0.539 56.319 55.803 -0.039 0.000 0.943 2759 Q CB -0.533 28.186 28.738 -0.031 0.000 1.064 2759 Q HN 0.317 nan 8.270 nan 0.000 0.511 2760 G N 1.460 110.227 108.800 -0.056 0.000 2.356 2760 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.296 2760 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.296 2760 G C 0.750 175.608 174.900 -0.070 0.000 1.022 2760 G CA 0.540 45.601 45.100 -0.065 0.000 0.961 2760 G HN 0.470 nan 8.290 nan 0.000 0.510 2761 A N -0.996 121.780 122.820 -0.073 0.000 2.238 2761 A HA 0.638 4.958 4.320 -0.000 0.000 0.210 2761 A C 1.082 178.581 177.584 -0.141 0.000 1.179 2761 A CA 0.513 52.504 52.037 -0.077 0.000 0.827 2761 A CB 0.289 19.262 19.000 -0.046 0.000 0.856 2761 A HN 0.665 nan 8.150 nan 0.000 0.488 2762 I N -0.003 120.463 120.570 -0.174 0.000 2.460 2762 I HA 0.441 4.611 4.170 -0.000 0.000 0.298 2762 I C -0.531 175.367 176.117 -0.364 0.000 0.989 2762 I CA -0.659 60.471 61.300 -0.284 0.000 1.173 2762 I CB 1.677 39.553 38.000 -0.206 0.000 1.338 2762 I HN 0.053 nan 8.210 nan 0.000 0.456 2763 D N 3.558 123.567 120.400 -0.652 0.000 2.652 2763 D HA 0.607 5.247 4.640 -0.000 0.000 0.285 2763 D C -1.565 174.365 176.300 -0.618 0.000 1.173 2763 D CA -0.311 53.351 54.000 -0.563 0.000 0.981 2763 D CB 2.637 43.109 40.800 -0.546 0.000 1.440 2763 D HN 0.123 nan 8.370 nan 0.000 0.485 2764 V N 1.573 121.308 119.914 -0.297 0.000 2.588 2764 V HA 0.516 4.636 4.120 -0.000 0.000 0.304 2764 V C -0.246 175.921 176.094 0.121 0.000 1.042 2764 V CA -0.827 61.365 62.300 -0.179 0.000 0.877 2764 V CB 1.795 33.334 31.823 -0.474 0.000 0.996 2764 V HN 0.425 nan 8.190 nan 0.000 0.425 2765 R N 3.222 123.839 120.500 0.196 0.000 2.275 2765 R HA 0.423 4.763 4.340 -0.000 0.000 0.326 2765 R C 0.375 176.636 176.300 -0.064 0.000 0.973 2765 R CA -0.235 55.936 56.100 0.118 0.000 0.854 2765 R CB 1.120 31.449 30.300 0.047 0.000 1.156 2765 R HN 0.949 nan 8.270 nan 0.000 0.487 2766 G N 3.698 112.458 108.800 -0.066 0.000 2.341 2766 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.231 2766 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.231 2766 G C -0.352 174.408 174.900 -0.234 0.000 1.206 2766 G CA 0.054 45.063 45.100 -0.151 0.000 0.865 2766 G HN 0.571 nan 8.290 nan 0.000 0.515 2767 Y N 0.685 120.815 120.300 -0.282 0.000 2.969 2767 Y HA -0.020 4.530 4.550 -0.000 0.000 0.339 2767 Y C 2.000 177.663 175.900 -0.395 0.000 1.272 2767 Y CA 0.428 58.324 58.100 -0.340 0.000 1.577 2767 Y CB 0.279 38.477 38.460 -0.436 0.000 1.234 2767 Y HN 0.454 nan 8.280 nan 0.000 0.590 2768 V N -0.774 119.095 119.914 -0.075 0.000 2.594 2768 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 2768 V C 1.219 177.270 176.094 -0.073 0.000 1.069 2768 V CA 1.976 64.231 62.300 -0.076 0.000 1.082 2768 V CB -0.377 31.424 31.823 -0.036 0.000 0.680 2768 V HN 0.755 nan 8.190 nan 0.000 0.469 2769 D N 1.098 121.455 120.400 -0.071 0.000 2.133 2769 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 2769 D C 1.666 178.008 176.300 0.071 0.000 0.997 2769 D CA 2.615 56.616 54.000 0.002 0.000 0.840 2769 D CB -0.308 40.521 40.800 0.049 0.000 0.947 2769 D HN 0.946 nan 8.370 nan 0.000 0.452 2770 Y N -2.979 117.355 120.300 0.056 0.000 2.666 2770 Y HA 0.508 5.058 4.550 -0.000 0.000 0.260 2770 Y C -0.196 175.729 175.900 0.043 0.000 1.089 2770 Y CA -0.731 57.392 58.100 0.037 0.000 1.246 2770 Y CB -0.051 38.422 38.460 0.022 0.000 1.353 2770 Y HN -0.315 nan 8.280 nan 0.000 0.558 2771 S N 4.079 119.717 115.700 -0.103 0.000 2.422 2771 S HA 0.492 4.962 4.470 -0.000 0.000 0.298 2771 S C -2.517 172.084 174.600 0.002 0.000 1.118 2771 S CA -0.922 57.268 58.200 -0.016 0.000 1.083 2771 S CB 0.847 63.969 63.200 -0.130 0.000 0.971 2771 S HN 0.109 nan 8.310 nan 0.000 0.478 2772 P HA 0.272 nan 4.420 nan 0.000 0.277 2772 P C -0.329 176.975 177.300 0.008 0.000 1.240 2772 P CA -0.595 62.517 63.100 0.020 0.000 0.798 2772 P CB 0.480 32.199 31.700 0.031 0.000 0.979 2773 L N 0.965 122.189 121.223 0.001 0.000 2.482 2773 L HA 0.257 4.597 4.340 -0.000 0.000 0.273 2773 L C 1.757 178.636 176.870 0.014 0.000 1.228 2773 L CA 1.031 55.870 54.840 -0.001 0.000 0.827 2773 L CB -0.506 41.547 42.059 -0.009 0.000 1.099 2773 L HN 0.824 nan 8.230 nan 0.000 0.494 2774 G N 0.852 109.665 108.800 0.022 0.000 2.284 2774 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 2774 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 2774 G C 0.465 175.395 174.900 0.051 0.000 1.009 2774 G CA -0.289 44.835 45.100 0.039 0.000 0.625 2774 G HN 1.032 nan 8.290 nan 0.000 0.501 2775 G N 0.185 109.006 108.800 0.035 0.000 2.476 2775 G HA2 0.806 4.766 3.960 -0.000 0.000 0.269 2775 G HA3 0.806 4.766 3.960 -0.000 0.000 0.269 2775 G C -0.094 174.851 174.900 0.075 0.000 1.195 2775 G CA 0.680 45.797 45.100 0.028 0.000 0.843 2775 G HN 1.754 nan 8.290 nan 0.000 0.545 2776 A N -0.193 122.685 122.820 0.097 0.000 2.594 2776 A HA 0.574 4.894 4.320 -0.000 0.000 0.296 2776 A C -1.094 176.604 177.584 0.190 0.000 1.061 2776 A CA -0.526 51.605 52.037 0.157 0.000 0.689 2776 A CB 1.082 20.177 19.000 0.159 0.000 1.280 2776 A HN 1.066 nan 8.150 nan 0.000 0.406 2777 C N 1.749 121.211 119.300 0.270 0.000 2.346 2777 C HA 0.675 5.135 4.460 -0.000 0.000 0.326 2777 C C -0.278 174.992 174.990 0.466 0.000 1.224 2777 C CA -0.542 58.674 59.018 0.331 0.000 1.408 2777 C CB 0.570 28.399 27.740 0.148 0.000 2.089 2777 C HN 0.656 nan 8.230 nan 0.000 0.456 2778 V N 6.735 126.884 119.914 0.390 0.000 2.409 2778 V HA 0.559 4.678 4.120 -0.000 0.000 0.291 2778 V C -2.131 173.932 176.094 -0.051 0.000 1.020 2778 V CA -1.121 61.295 62.300 0.194 0.000 0.848 2778 V CB 1.883 33.771 31.823 0.108 0.000 0.990 2778 V HN 0.713 nan 8.190 nan 0.000 0.430 2779 P HA 0.586 nan 4.420 nan 0.000 0.292 2779 P C -1.262 175.758 177.300 -0.467 0.000 1.300 2779 P CA -0.951 61.592 63.100 -0.929 0.000 0.900 2779 P CB 2.159 32.911 31.700 -1.580 0.000 1.139 2780 M N 1.900 121.241 119.600 -0.430 0.000 1.980 2780 M HA 0.326 4.805 4.480 -0.000 0.000 0.282 2780 M C 0.075 176.236 176.300 -0.232 0.000 0.878 2780 M CA -0.372 54.780 55.300 -0.246 0.000 0.900 2780 M CB 1.953 34.453 32.600 -0.166 0.000 1.577 2780 M HN 0.266 nan 8.290 nan 0.000 0.396 2781 R N 1.136 121.511 120.500 -0.208 0.000 2.298 2781 R HA 0.596 4.936 4.340 -0.000 0.000 0.310 2781 R C 0.278 176.519 176.300 -0.097 0.000 1.068 2781 R CA 0.118 56.132 56.100 -0.144 0.000 0.957 2781 R CB 0.967 31.189 30.300 -0.131 0.000 1.003 2781 R HN 0.789 nan 8.270 nan 0.000 0.454 2782 G N 0.427 109.199 108.800 -0.048 0.000 2.940 2782 G HA2 0.096 4.056 3.960 -0.000 0.000 0.164 2782 G HA3 0.096 4.056 3.960 -0.000 0.000 0.164 2782 G C 0.547 175.455 174.900 0.013 0.000 1.326 2782 G CA 0.262 45.347 45.100 -0.025 0.000 1.020 2782 G HN 0.632 nan 8.290 nan 0.000 0.586 2783 T N -2.950 111.656 114.554 0.087 0.000 3.042 2783 T HA 0.056 4.406 4.350 -0.000 0.000 0.245 2783 T C 2.167 177.109 174.700 0.405 0.000 1.029 2783 T CA 1.551 63.798 62.100 0.244 0.000 1.120 2783 T CB -0.118 68.882 68.868 0.220 0.000 0.917 2783 T HN 0.648 nan 8.240 nan 0.000 0.467 2784 S N 1.226 117.056 115.700 0.218 0.000 2.505 2784 S HA 0.300 4.770 4.470 -0.000 0.000 0.216 2784 S C -0.070 174.619 174.600 0.148 0.000 1.018 2784 S CA -0.065 58.236 58.200 0.168 0.000 0.911 2784 S CB -0.123 63.138 63.200 0.102 0.000 0.818 2784 S HN 0.760 nan 8.310 nan 0.000 0.497 2785 D N -0.244 120.235 120.400 0.132 0.000 2.643 2785 D HA 0.608 5.248 4.640 -0.000 0.000 0.283 2785 D C -1.213 175.137 176.300 0.084 0.000 1.242 2785 D CA -0.755 53.316 54.000 0.119 0.000 0.863 2785 D CB 0.945 41.796 40.800 0.086 0.000 1.382 2785 D HN 0.208 nan 8.370 nan 0.000 0.444 2786 I N -0.507 120.111 120.570 0.081 0.000 2.647 2786 I HA 0.484 4.654 4.170 -0.000 0.000 0.295 2786 I C -1.414 174.648 176.117 -0.091 0.000 1.078 2786 I CA -1.093 60.199 61.300 -0.013 0.000 1.048 2786 I CB 1.565 39.592 38.000 0.046 0.000 1.239 2786 I HN 0.390 nan 8.210 nan 0.000 0.421 2787 M N 6.157 125.636 119.600 -0.202 0.000 2.404 2787 M HA 0.387 4.867 4.480 -0.000 0.000 0.338 2787 M C -1.794 174.348 176.300 -0.263 0.000 1.150 2787 M CA -0.282 54.911 55.300 -0.179 0.000 1.016 2787 M CB 1.803 34.327 32.600 -0.127 0.000 1.672 2787 M HN 0.462 nan 8.290 nan 0.000 0.448 2788 W N 0.453 121.713 121.300 -0.066 0.000 2.819 2788 W HA 0.518 5.177 4.660 -0.000 0.000 0.337 2788 W C -0.796 175.755 176.519 0.053 0.000 1.077 2788 W CA -0.384 56.979 57.345 0.030 0.000 1.226 2788 W CB 2.260 31.789 29.460 0.115 0.000 1.419 2788 W HN 0.350 nan 8.180 nan 0.000 0.502 2789 T N 2.569 117.327 114.554 0.340 0.000 2.809 2789 T HA 0.468 4.818 4.350 -0.000 0.000 0.284 2789 T C -1.026 173.845 174.700 0.285 0.000 0.992 2789 T CA -0.564 61.662 62.100 0.210 0.000 0.957 2789 T CB 1.018 69.953 68.868 0.111 0.000 0.942 2789 T HN 0.087 nan 8.240 nan 0.000 0.439 2790 V N 4.305 124.385 119.914 0.278 0.000 2.347 2790 V HA 0.480 4.600 4.120 -0.000 0.000 0.280 2790 V C 0.144 176.406 176.094 0.279 0.000 1.021 2790 V CA -0.796 61.681 62.300 0.296 0.000 0.847 2790 V CB 1.390 33.439 31.823 0.378 0.000 0.990 2790 V HN 0.689 nan 8.190 nan 0.000 0.444 2791 K N 4.159 124.702 120.400 0.239 0.000 2.307 2791 K HA 0.498 4.818 4.320 -0.000 0.000 0.263 2791 K C -1.207 175.548 176.600 0.258 0.000 0.973 2791 K CA -0.603 55.825 56.287 0.235 0.000 0.846 2791 K CB 0.933 33.527 32.500 0.157 0.000 1.100 2791 K HN 0.516 nan 8.250 nan 0.000 0.438 2792 Y N 2.086 122.425 120.300 0.065 0.000 2.300 2792 Y HA 0.108 4.657 4.550 -0.000 0.000 0.328 2792 Y C 1.751 177.682 175.900 0.052 0.000 1.270 2792 Y CA -0.404 57.731 58.100 0.059 0.000 1.352 2792 Y CB 0.885 39.375 38.460 0.050 0.000 1.286 2792 Y HN 0.624 nan 8.280 nan 0.000 0.536 2793 R N 1.247 121.832 120.500 0.142 0.000 2.096 2793 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 2793 R C 1.051 177.420 176.300 0.115 0.000 1.127 2793 R CA 1.938 58.096 56.100 0.098 0.000 0.968 2793 R CB -0.223 30.113 30.300 0.060 0.000 0.861 2793 R HN 0.875 nan 8.270 nan 0.000 0.440 2794 N N -0.842 117.953 118.700 0.158 0.000 2.521 2794 N HA 0.043 4.782 4.740 -0.000 0.000 0.188 2794 N C 0.937 176.502 175.510 0.092 0.000 1.146 2794 N CA 1.016 54.135 53.050 0.114 0.000 0.893 2794 N CB 0.579 39.134 38.487 0.113 0.000 0.975 2794 N HN 0.406 nan 8.380 nan 0.000 0.451 2795 G N -0.584 108.285 108.800 0.115 0.000 2.195 2795 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.224 2795 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.224 2795 G C -0.092 174.845 174.900 0.062 0.000 0.990 2795 G CA 0.043 45.191 45.100 0.079 0.000 0.639 2795 G HN 0.635 nan 8.290 nan 0.000 0.514 2796 K N 0.695 121.127 120.400 0.053 0.000 2.382 2796 K HA 0.486 4.806 4.320 -0.000 0.000 0.275 2796 K C -0.344 176.263 176.600 0.012 0.000 1.009 2796 K CA -0.015 56.239 56.287 -0.055 0.000 0.970 2796 K CB 0.688 33.009 32.500 -0.298 0.000 0.934 2796 K HN 0.105 nan 8.250 nan 0.000 0.479 2797 V N 6.368 126.266 119.914 -0.027 0.000 2.525 2797 V HA 0.350 4.470 4.120 -0.000 0.000 0.299 2797 V C -0.462 175.599 176.094 -0.055 0.000 1.034 2797 V CA -0.838 61.468 62.300 0.011 0.000 0.863 2797 V CB 1.395 33.223 31.823 0.009 0.000 0.999 2797 V HN 0.684 nan 8.190 nan 0.000 0.423 2798 L N 5.150 126.353 121.223 -0.033 0.000 2.330 2798 L HA 0.742 5.081 4.340 -0.000 0.000 0.271 2798 L C -0.068 176.620 176.870 -0.304 0.000 1.013 2798 L CA -0.761 53.956 54.840 -0.206 0.000 0.816 2798 L CB 1.995 44.008 42.059 -0.078 0.000 1.287 2798 L HN 0.500 nan 8.230 nan 0.000 0.435 2799 R N 1.837 121.962 120.500 -0.625 0.000 2.628 2799 R HA 0.712 5.052 4.340 -0.000 0.000 0.288 2799 R C -1.664 174.177 176.300 -0.765 0.000 0.980 2799 R CA -0.572 55.253 56.100 -0.457 0.000 0.891 2799 R CB 2.182 32.339 30.300 -0.239 0.000 1.188 2799 R HN 0.340 nan 8.270 nan 0.000 0.450 2800 F N 0.603 120.513 119.950 -0.066 0.000 2.629 2800 F HA 0.539 5.066 4.527 -0.000 0.000 0.316 2800 F C -0.243 175.282 175.800 -0.458 0.000 1.081 2800 F CA -0.980 56.867 58.000 -0.256 0.000 0.954 2800 F CB 2.272 41.082 39.000 -0.316 0.000 1.337 2800 F HN 0.142 nan 8.300 nan 0.000 0.474 2801 K N 2.000 122.127 120.400 -0.455 0.000 2.588 2801 K HA 0.566 4.886 4.320 -0.000 0.000 0.250 2801 K C -2.248 174.144 176.600 -0.346 0.000 0.972 2801 K CA -0.319 55.739 56.287 -0.381 0.000 0.821 2801 K CB 1.279 33.706 32.500 -0.121 0.000 1.249 2801 K HN 0.596 nan 8.250 nan 0.000 0.442 2802 F N 1.675 121.736 119.950 0.184 0.000 2.561 2802 F HA 0.643 5.170 4.527 -0.000 0.000 0.321 2802 F C 0.477 176.347 175.800 0.116 0.000 1.065 2802 F CA -1.388 56.696 58.000 0.140 0.000 0.934 2802 F CB 1.872 40.959 39.000 0.145 0.000 1.215 2802 F HN 0.486 nan 8.300 nan 0.000 0.471 2803 A N 1.620 124.612 122.820 0.286 0.000 2.351 2803 A HA 0.585 4.905 4.320 -0.000 0.000 0.257 2803 A C 0.494 178.194 177.584 0.193 0.000 1.087 2803 A CA -0.314 51.834 52.037 0.185 0.000 0.798 2803 A CB 0.159 19.236 19.000 0.128 0.000 1.033 2803 A HN 0.964 nan 8.150 nan 0.000 0.488 2804 I N -2.687 117.985 120.570 0.170 0.000 4.730 2804 I HA 0.509 4.679 4.170 -0.000 0.000 0.332 2804 I C 0.315 176.505 176.117 0.121 0.000 1.299 2804 I CA -0.161 61.248 61.300 0.182 0.000 1.294 2804 I CB 0.316 38.469 38.000 0.255 0.000 1.317 2804 I HN 0.561 nan 8.210 nan 0.000 0.457 2805 R N 1.075 121.616 120.500 0.069 0.000 2.633 2805 R HA 0.250 4.590 4.340 -0.000 0.000 0.255 2805 R C -0.077 176.190 176.300 -0.055 0.000 1.106 2805 R CA 0.467 56.527 56.100 -0.066 0.000 0.959 2805 R CB 1.347 31.492 30.300 -0.259 0.000 1.259 2805 R HN 0.182 nan 8.270 nan 0.000 0.453 2806 T N -1.595 112.910 114.554 -0.083 0.000 3.069 2806 T HA 0.136 4.486 4.350 -0.000 0.000 0.252 2806 T C 0.453 175.106 174.700 -0.078 0.000 1.053 2806 T CA 0.627 62.695 62.100 -0.054 0.000 0.964 2806 T CB 0.022 68.868 68.868 -0.036 0.000 1.005 2806 T HN 0.597 nan 8.240 nan 0.000 0.532 2807 T N -0.803 113.664 114.554 -0.145 0.000 2.916 2807 T HA 0.692 5.042 4.350 -0.000 0.000 0.292 2807 T C -3.353 171.231 174.700 -0.193 0.000 1.064 2807 T CA -2.201 59.811 62.100 -0.147 0.000 1.011 2807 T CB 1.551 70.322 68.868 -0.161 0.000 1.152 2807 T HN -0.190 nan 8.240 nan 0.000 0.510 2808 P HA 0.216 nan 4.420 nan 0.000 0.271 2808 P C -0.848 176.384 177.300 -0.112 0.000 1.218 2808 P CA -0.374 62.696 63.100 -0.051 0.000 0.780 2808 P CB 0.271 31.972 31.700 0.001 0.000 0.901 2809 W N 1.580 122.878 121.300 -0.004 0.000 2.210 2809 W HA 0.372 5.032 4.660 -0.000 0.000 0.330 2809 W C 1.516 178.028 176.519 -0.010 0.000 1.334 2809 W CA 1.602 58.945 57.345 -0.004 0.000 1.227 2809 W CB -0.161 29.300 29.460 0.000 0.000 1.178 2809 W HN 0.748 nan 8.180 nan 0.000 0.560 2810 G N 1.100 109.997 108.800 0.162 0.000 2.148 2810 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.254 2810 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.254 2810 G C 0.865 175.773 174.900 0.013 0.000 0.981 2810 G CA 0.515 45.670 45.100 0.093 0.000 0.670 2810 G HN 0.788 nan 8.290 nan 0.000 0.528 2811 S N -0.896 114.784 115.700 -0.033 0.000 2.556 2811 S HA 0.457 4.927 4.470 -0.000 0.000 0.216 2811 S C 0.957 175.507 174.600 -0.085 0.000 0.970 2811 S CA -0.172 57.995 58.200 -0.055 0.000 0.912 2811 S CB 0.250 63.413 63.200 -0.061 0.000 0.790 2811 S HN 0.502 nan 8.310 nan 0.000 0.504 2812 I N 2.474 122.983 120.570 -0.101 0.000 2.598 2812 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 2812 I C 0.219 176.244 176.117 -0.153 0.000 1.140 2812 I CA 0.276 61.498 61.300 -0.130 0.000 1.420 2812 I CB 0.538 38.456 38.000 -0.135 0.000 1.387 2812 I HN 0.231 nan 8.210 nan 0.000 0.553 2813 Q N 8.732 128.424 119.800 -0.180 0.000 2.509 2813 Q HA 0.214 4.554 4.340 -0.000 0.000 0.236 2813 Q C -1.406 174.384 176.000 -0.350 0.000 1.073 2813 Q CA -1.737 53.933 55.803 -0.222 0.000 0.867 2813 Q CB 1.228 29.867 28.738 -0.166 0.000 1.181 2813 Q HN 0.476 nan 8.270 nan 0.000 0.526 2814 P HA -0.232 nan 4.420 nan 0.000 0.220 2814 P C 0.119 176.852 177.300 -0.945 0.000 1.155 2814 P CA 1.741 64.363 63.100 -0.796 0.000 0.880 2814 P CB 0.111 31.108 31.700 -1.172 0.000 0.790 2815 F N -0.951 118.740 119.950 -0.432 0.000 2.791 2815 F HA 0.301 4.828 4.527 -0.000 0.000 0.308 2815 F C 0.928 176.230 175.800 -0.831 0.000 1.138 2815 F CA -1.028 56.445 58.000 -0.878 0.000 1.294 2815 F CB -0.023 38.786 39.000 -0.318 0.000 0.975 2815 F HN -0.146 nan 8.300 nan 0.000 0.512 2816 E N 1.130 121.041 120.200 -0.482 0.000 2.529 2816 E HA 0.162 4.512 4.350 -0.000 0.000 0.259 2816 E C 1.437 177.939 176.600 -0.165 0.000 0.966 2816 E CA 1.136 57.391 56.400 -0.243 0.000 0.937 2816 E CB 0.460 30.054 29.700 -0.176 0.000 0.923 2816 E HN 0.629 nan 8.360 nan 0.000 0.468 2817 G N 3.941 112.746 108.800 0.008 0.000 2.220 2817 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.269 2817 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.269 2817 G C 0.001 175.094 174.900 0.323 0.000 0.977 2817 G CA 0.267 45.451 45.100 0.140 0.000 0.634 2817 G HN 0.462 nan 8.290 nan 0.000 0.539 2818 F N 2.794 122.790 119.950 0.077 0.000 2.429 2818 F HA 0.471 4.998 4.527 -0.000 0.000 0.348 2818 F C -0.458 175.358 175.800 0.027 0.000 1.109 2818 F CA -2.787 55.247 58.000 0.057 0.000 1.232 2818 F CB 0.098 39.145 39.000 0.079 0.000 1.157 2818 F HN -0.000 nan 8.300 nan 0.000 0.564 2819 P HA 0.140 nan 4.420 nan 0.000 0.276 2819 P C -0.476 176.861 177.300 0.062 0.000 1.261 2819 P CA -0.455 62.696 63.100 0.085 0.000 0.800 2819 P CB 0.952 32.671 31.700 0.032 0.000 1.066 2820 E N 1.183 121.402 120.200 0.031 0.000 2.398 2820 E HA 0.180 4.530 4.350 -0.000 0.000 0.263 2820 E C -1.638 174.946 176.600 -0.026 0.000 1.046 2820 E CA -1.257 55.146 56.400 0.004 0.000 0.908 2820 E CB -0.505 29.198 29.700 0.004 0.000 0.963 2820 E HN 0.424 nan 8.360 nan 0.000 0.431 2821 P HA 0.103 nan 4.420 nan 0.000 0.274 2821 P C -0.507 176.764 177.300 -0.048 0.000 1.231 2821 P CA -0.221 62.840 63.100 -0.066 0.000 0.790 2821 P CB 0.712 32.359 31.700 -0.089 0.000 0.951 2822 T N -2.555 111.969 114.554 -0.051 0.000 2.903 2822 T HA 0.253 4.603 4.350 -0.000 0.000 0.299 2822 T C 0.941 175.616 174.700 -0.043 0.000 1.093 2822 T CA -0.738 61.338 62.100 -0.040 0.000 1.002 2822 T CB 1.690 70.537 68.868 -0.036 0.000 1.127 2822 T HN 0.229 nan 8.240 nan 0.000 0.488 2823 E N 0.827 121.006 120.200 -0.035 0.000 2.097 2823 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 2823 E C 1.690 178.267 176.600 -0.038 0.000 1.000 2823 E CA 1.642 58.022 56.400 -0.033 0.000 0.804 2823 E CB -0.115 29.570 29.700 -0.026 0.000 0.740 2823 E HN 0.849 nan 8.360 nan 0.000 0.454 2824 E N 0.728 120.904 120.200 -0.039 0.000 2.051 2824 E HA -0.103 4.247 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 1.443 57.818 56.400 -0.043 0.000 0.799 2824 E CB -0.331 29.346 29.700 -0.039 0.000 0.748 2824 E HN 0.207 nan 8.360 nan 0.000 0.449 2825 A N 0.264 123.046 122.820 -0.064 0.000 2.019 2825 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 2825 A C 2.105 179.637 177.584 -0.087 0.000 1.164 2825 A CA 1.301 53.288 52.037 -0.084 0.000 0.644 2825 A CB -0.663 18.285 19.000 -0.087 0.000 0.805 2825 A HN 0.375 nan 8.150 nan 0.000 0.449 2826 L N -0.414 120.767 121.223 -0.070 0.000 2.265 2826 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 2826 L C 1.754 178.587 176.870 -0.062 0.000 1.117 2826 L CA 1.830 56.632 54.840 -0.064 0.000 0.782 2826 L CB -0.319 41.710 42.059 -0.050 0.000 0.914 2826 L HN 0.322 nan 8.230 nan 0.000 0.441 2827 K N -0.886 119.476 120.400 -0.062 0.000 2.404 2827 K HA 0.134 4.454 4.320 -0.000 0.000 0.194 2827 K C 0.963 177.518 176.600 -0.075 0.000 1.023 2827 K CA 0.454 56.706 56.287 -0.058 0.000 1.094 2827 K CB 0.123 32.595 32.500 -0.047 0.000 0.841 2827 K HN 0.491 nan 8.250 nan 0.000 0.523 2828 S N 0.211 115.849 115.700 -0.104 0.000 2.694 2828 S HA 0.197 4.667 4.470 -0.000 0.000 0.278 2828 S C 0.832 175.326 174.600 -0.176 0.000 1.152 2828 S CA -0.707 57.404 58.200 -0.149 0.000 1.010 2828 S CB 1.144 64.229 63.200 -0.192 0.000 1.104 2828 S HN -0.042 nan 8.310 nan 0.000 0.547 2829 E N -0.039 119.997 120.200 -0.273 0.000 2.479 2829 E HA 0.264 4.614 4.350 -0.000 0.000 0.193 2829 E C -0.004 176.373 176.600 -0.371 0.000 1.049 2829 E CA -0.013 56.225 56.400 -0.269 0.000 0.870 2829 E CB -0.269 29.288 29.700 -0.238 0.000 0.944 2829 E HN 0.524 nan 8.360 nan 0.000 0.492 2830 L N 1.744 122.693 121.223 -0.457 0.000 2.416 2830 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 2830 L C 0.655 177.418 176.870 -0.178 0.000 1.161 2830 L CA -0.057 54.562 54.840 -0.367 0.000 0.845 2830 L CB 0.367 42.218 42.059 -0.346 0.000 1.119 2830 L HN -0.145 nan 8.230 nan 0.000 0.464 2831 L N 2.222 123.382 121.223 -0.104 0.000 2.440 2831 L HA 0.552 4.892 4.340 -0.000 0.000 0.262 2831 L C 0.715 177.499 176.870 -0.143 0.000 1.072 2831 L CA -0.853 53.941 54.840 -0.077 0.000 0.798 2831 L CB 0.911 42.964 42.059 -0.010 0.000 1.307 2831 L HN 0.675 nan 8.230 nan 0.000 0.475 2832 A N 0.190 122.928 122.820 -0.137 0.000 2.567 2832 A HA 0.366 4.686 4.320 -0.000 0.000 0.240 2832 A C 1.146 178.330 177.584 -0.666 0.000 1.053 2832 A CA 0.691 52.563 52.037 -0.274 0.000 0.755 2832 A CB -0.645 18.344 19.000 -0.018 0.000 0.978 2832 A HN 1.110 nan 8.150 nan 0.000 0.507 2833 G N 1.652 109.792 108.800 -1.100 0.000 2.184 2833 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 2833 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 2833 G C 0.076 174.699 174.900 -0.462 0.000 0.975 2833 G CA 0.693 45.038 45.100 -1.259 0.000 0.642 2833 G HN 0.906 nan 8.290 nan 0.000 0.536 2834 E N 0.634 120.663 120.200 -0.285 0.000 2.318 2834 E HA 0.380 4.730 4.350 -0.000 0.000 0.265 2834 E C -1.319 175.234 176.600 -0.079 0.000 1.069 2834 E CA -1.333 55.005 56.400 -0.103 0.000 0.893 2834 E CB 1.370 31.064 29.700 -0.010 0.000 1.076 2834 E HN 0.173 nan 8.360 nan 0.000 0.414 2835 P HA 0.016 nan 4.420 nan 0.000 0.249 2835 P C 0.348 177.671 177.300 0.040 0.000 1.229 2835 P CA 0.617 63.774 63.100 0.095 0.000 0.788 2835 P CB 0.409 32.215 31.700 0.178 0.000 1.072 2836 E N 0.827 121.027 120.200 0.001 0.000 2.110 2836 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 2836 E C 2.098 178.706 176.600 0.014 0.000 0.988 2836 E CA 1.074 57.479 56.400 0.008 0.000 0.804 2836 E CB -0.576 29.128 29.700 0.007 0.000 0.745 2836 E HN 0.402 nan 8.360 nan 0.000 0.458 2837 I N -1.032 119.537 120.570 -0.001 0.000 2.530 2837 I HA -0.209 3.961 4.170 -0.000 0.000 0.257 2837 I C 2.034 178.170 176.117 0.032 0.000 1.179 2837 I CA 1.231 62.550 61.300 0.033 0.000 1.440 2837 I CB -0.438 37.582 38.000 0.034 0.000 1.087 2837 I HN 0.012 nan 8.210 nan 0.000 0.440 2838 I N 1.704 122.287 120.570 0.022 0.000 2.830 2838 I HA 0.015 4.185 4.170 -0.000 0.000 0.263 2838 I C 1.934 178.055 176.117 0.007 0.000 1.230 2838 I CA 1.149 62.457 61.300 0.014 0.000 1.480 2838 I CB -0.431 37.573 38.000 0.007 0.000 1.095 2838 I HN 0.623 nan 8.210 nan 0.000 0.455 2839 G N 1.249 110.057 108.800 0.013 0.000 2.179 2839 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 2839 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 2839 G C 0.445 175.349 174.900 0.006 0.000 0.990 2839 G CA 0.186 45.292 45.100 0.010 0.000 0.646 2839 G HN 0.418 nan 8.290 nan 0.000 0.517 2840 T N -1.556 113.002 114.554 0.005 0.000 2.888 2840 T HA 0.690 5.040 4.350 -0.000 0.000 0.284 2840 T C 1.469 176.180 174.700 0.017 0.000 1.017 2840 T CA 0.698 62.801 62.100 0.004 0.000 1.022 2840 T CB 1.778 70.640 68.868 -0.009 0.000 1.013 2840 T HN 0.981 nan 8.240 nan 0.000 0.465 2841 S N 0.662 116.372 115.700 0.016 0.000 2.453 2841 S HA 0.072 4.541 4.470 -0.000 0.000 0.231 2841 S C 0.397 175.017 174.600 0.033 0.000 1.005 2841 S CA 0.092 58.305 58.200 0.021 0.000 0.949 2841 S CB -0.434 62.775 63.200 0.015 0.000 0.774 2841 S HN 0.824 nan 8.310 nan 0.000 0.510 2842 E N -0.074 120.150 120.200 0.040 0.000 2.263 2842 E HA 0.463 4.813 4.350 -0.000 0.000 0.264 2842 E C -1.411 175.259 176.600 0.115 0.000 0.923 2842 E CA -1.110 55.333 56.400 0.071 0.000 0.802 2842 E CB 1.111 30.842 29.700 0.052 0.000 1.228 2842 E HN 0.257 nan 8.360 nan 0.000 0.417 2843 F N 2.718 122.655 119.950 -0.022 0.000 2.538 2843 F HA 0.187 4.714 4.527 -0.000 0.000 0.371 2843 F C -2.049 173.740 175.800 -0.018 0.000 1.087 2843 F CA -1.993 55.993 58.000 -0.024 0.000 1.250 2843 F CB 0.360 39.344 39.000 -0.026 0.000 1.110 2843 F HN 0.190 nan 8.300 nan 0.000 0.570 2844 P HA -0.002 nan 4.420 nan 0.000 0.262 2844 P C -1.078 175.976 177.300 -0.409 0.000 1.182 2844 P CA 0.224 63.073 63.100 -0.419 0.000 0.761 2844 P CB 0.437 31.870 31.700 -0.444 0.000 0.795 2845 Q N 1.260 120.949 119.800 -0.185 0.000 2.226 2845 Q HA 0.597 4.937 4.340 -0.000 0.000 0.256 2845 Q C -0.812 175.130 176.000 -0.096 0.000 0.962 2845 Q CA -0.716 55.025 55.803 -0.104 0.000 0.887 2845 Q CB 2.569 31.285 28.738 -0.037 0.000 1.282 2845 Q HN 0.222 nan 8.270 nan 0.000 0.449 2846 V N 1.686 121.561 119.914 -0.064 0.000 2.577 2846 V HA 0.320 4.440 4.120 -0.000 0.000 0.303 2846 V C -1.002 175.077 176.094 -0.026 0.000 1.042 2846 V CA -0.810 61.460 62.300 -0.051 0.000 0.872 2846 V CB 1.755 33.545 31.823 -0.055 0.000 0.998 2846 V HN 0.637 nan 8.190 nan 0.000 0.423 2847 K N 5.657 126.044 120.400 -0.022 0.000 2.412 2847 K HA 0.282 4.602 4.320 -0.000 0.000 0.284 2847 K C -0.284 176.311 176.600 -0.009 0.000 1.046 2847 K CA 0.012 56.291 56.287 -0.013 0.000 0.999 2847 K CB 0.645 33.138 32.500 -0.012 0.000 0.941 2847 K HN 0.542 nan 8.250 nan 0.000 0.474 2848 K N 2.339 122.736 120.400 -0.004 0.000 2.185 2848 K HA 0.096 4.416 4.320 -0.000 0.000 0.271 2848 K C -0.008 176.591 176.600 -0.002 0.000 1.013 2848 K CA -0.481 55.805 56.287 -0.001 0.000 0.943 2848 K CB 0.932 33.434 32.500 0.003 0.000 0.998 2848 K HN 0.331 nan 8.250 nan 0.000 0.468 2849 K N 2.037 122.436 120.400 -0.002 0.000 2.379 2849 K HA 0.107 4.427 4.320 -0.000 0.000 0.284 2849 K C -0.132 176.468 176.600 -0.001 0.000 1.044 2849 K CA -0.235 56.051 56.287 -0.002 0.000 0.974 2849 K CB 0.792 33.290 32.500 -0.002 0.000 0.962 2849 K HN 0.705 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