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 1nlx_1_M DATA FIRST_RESID 2804 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 2804 A HA 0.000 nan 4.320 nan 0.000 0.244 2804 A C 0.000 177.588 177.584 0.007 0.000 1.274 2804 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2804 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2805 T N 1.229 115.786 114.554 0.006 0.000 3.081 2805 T HA 0.114 4.462 4.350 -0.004 0.000 0.255 2805 T C 1.558 176.263 174.700 0.007 0.000 1.113 2805 T CA 1.731 63.834 62.100 0.005 0.000 1.082 2805 T CB -0.177 68.692 68.868 0.003 0.000 0.939 2805 T HN 0.582 nan 8.240 nan 0.000 0.506 2806 T N 1.686 116.245 114.554 0.009 0.000 2.812 2806 T HA -0.059 4.289 4.350 -0.004 0.000 0.264 2806 T C 1.917 176.625 174.700 0.014 0.000 1.042 2806 T CA 0.905 63.011 62.100 0.011 0.000 1.140 2806 T CB -0.147 68.728 68.868 0.011 0.000 0.870 2806 T HN 0.212 nan 8.240 nan 0.000 0.445 2807 E N 1.474 121.682 120.200 0.014 0.000 2.085 2807 E HA -0.142 4.206 4.350 -0.004 0.000 0.194 2807 E C 2.129 178.740 176.600 0.020 0.000 0.994 2807 E CA 1.339 57.750 56.400 0.018 0.000 0.801 2807 E CB -0.232 29.478 29.700 0.016 0.000 0.743 2807 E HN 0.614 nan 8.360 nan 0.000 0.453 2808 E N -0.276 119.932 120.200 0.015 0.000 2.051 2808 E HA -0.240 4.108 4.350 -0.004 0.000 0.192 2808 E C 2.127 178.736 176.600 0.014 0.000 0.991 2808 E CA 1.268 57.676 56.400 0.013 0.000 0.799 2808 E CB -0.015 29.689 29.700 0.006 0.000 0.748 2808 E HN 0.341 nan 8.360 nan 0.000 0.449 2809 Q N 0.393 120.201 119.800 0.013 0.000 2.030 2809 Q HA -0.241 4.097 4.340 -0.004 0.000 0.204 2809 Q C 2.269 178.284 176.000 0.025 0.000 0.986 2809 Q CA 1.772 57.584 55.803 0.015 0.000 0.843 2809 Q CB -0.214 28.532 28.738 0.014 0.000 0.904 2809 Q HN 0.118 nan 8.270 nan 0.000 0.420 2810 K N 0.861 121.278 120.400 0.028 0.000 2.074 2810 K HA -0.181 4.136 4.320 -0.004 0.000 0.209 2810 K C 2.038 178.666 176.600 0.047 0.000 1.048 2810 K CA 1.144 57.453 56.287 0.036 0.000 0.926 2810 K CB -0.133 32.386 32.500 0.032 0.000 0.713 2810 K HN 0.154 nan 8.250 nan 0.000 0.444 2811 L N 0.958 122.208 121.223 0.045 0.000 2.083 2811 L HA -0.200 4.138 4.340 -0.004 0.000 0.209 2811 L C 2.355 179.267 176.870 0.069 0.000 1.083 2811 L CA 0.621 55.496 54.840 0.057 0.000 0.752 2811 L CB -0.377 41.712 42.059 0.049 0.000 0.899 2811 L HN 0.265 nan 8.230 nan 0.000 0.433 2812 I N -0.316 120.283 120.570 0.049 0.000 2.286 2812 I HA -0.219 3.949 4.170 -0.004 0.000 0.248 2812 I C 2.562 178.728 176.117 0.082 0.000 1.115 2812 I CA 1.261 62.589 61.300 0.046 0.000 1.392 2812 I CB -1.088 36.919 38.000 0.013 0.000 1.065 2812 I HN 0.318 nan 8.210 nan 0.000 0.418 2813 E N 1.147 121.392 120.200 0.076 0.000 2.051 2813 E HA -0.205 4.143 4.350 -0.004 0.000 0.192 2813 E C 1.789 178.463 176.600 0.124 0.000 0.991 2813 E CA 1.239 57.694 56.400 0.091 0.000 0.799 2813 E CB -0.431 29.311 29.700 0.069 0.000 0.748 2813 E HN 0.491 nan 8.360 nan 0.000 0.449 2814 D N 0.613 121.083 120.400 0.117 0.000 2.104 2814 D HA -0.115 4.522 4.640 -0.004 0.000 0.194 2814 D C 2.217 178.639 176.300 0.203 0.000 0.994 2814 D CA 0.837 54.919 54.000 0.137 0.000 0.830 2814 D CB -0.403 40.465 40.800 0.112 0.000 0.959 2814 D HN 0.000 nan 8.370 nan 0.000 0.452 2815 V N 1.385 121.432 119.914 0.223 0.000 2.252 2815 V HA -0.303 3.815 4.120 -0.004 0.000 0.249 2815 V C 2.259 178.630 176.094 0.461 0.000 1.056 2815 V CA 2.027 64.533 62.300 0.344 0.000 1.022 2815 V CB -0.677 31.318 31.823 0.287 0.000 0.641 2815 V HN 0.162 nan 8.190 nan 0.000 0.445 2816 N N 0.198 119.118 118.700 0.366 0.000 2.104 2816 N HA -0.162 4.576 4.740 -0.004 0.000 0.190 2816 N C 1.722 177.470 175.510 0.396 0.000 1.024 2816 N CA 1.678 54.991 53.050 0.437 0.000 0.853 2816 N CB -0.348 38.311 38.487 0.288 0.000 1.008 2816 N HN 0.442 nan 8.380 nan 0.000 0.424 2817 A N -0.380 122.605 122.820 0.274 0.000 1.883 2817 A HA -0.128 4.190 4.320 -0.004 0.000 0.217 2817 A C 2.361 180.086 177.584 0.236 0.000 1.186 2817 A CA 2.071 54.231 52.037 0.205 0.000 0.624 2817 A CB -1.023 18.069 19.000 0.152 0.000 0.822 2817 A HN 0.379 nan 8.150 nan 0.000 0.444 2818 S N -0.970 114.916 115.700 0.309 0.000 2.368 2818 S HA -0.139 4.329 4.470 -0.004 0.000 0.225 2818 S C 1.671 176.559 174.600 0.480 0.000 1.030 2818 S CA 1.480 59.893 58.200 0.355 0.000 0.999 2818 S CB -0.533 62.897 63.200 0.383 0.000 0.844 2818 S HN 0.635 nan 8.310 nan 0.000 0.459 2819 F N 2.866 123.033 119.950 0.361 0.000 2.075 2819 F HA -0.070 4.454 4.527 -0.004 0.000 0.297 2819 F C 2.351 178.201 175.800 0.083 0.000 1.113 2819 F CA 1.469 59.488 58.000 0.031 0.000 1.218 2819 F CB -0.582 38.414 39.000 -0.007 0.000 0.984 2819 F HN -0.043 nan 8.300 nan 0.000 0.472 2820 R N 0.710 121.159 120.500 -0.084 0.000 2.096 2820 R HA -0.048 4.290 4.340 -0.004 0.000 0.235 2820 R C 2.321 178.569 176.300 -0.087 0.000 1.127 2820 R CA 1.455 57.425 56.100 -0.217 0.000 0.968 2820 R CB -1.160 29.120 30.300 -0.034 0.000 0.861 2820 R HN 0.425 nan 8.270 nan 0.000 0.440 2821 A N -0.176 122.660 122.820 0.027 0.000 1.873 2821 A HA -0.018 4.300 4.320 -0.004 0.000 0.215 2821 A C 2.308 179.920 177.584 0.046 0.000 1.186 2821 A CA 1.623 53.685 52.037 0.042 0.000 0.616 2821 A CB -0.974 18.070 19.000 0.074 0.000 0.823 2821 A HN 0.397 nan 8.150 nan 0.000 0.442 2822 A N -0.552 122.319 122.820 0.084 0.000 1.902 2822 A HA -0.154 4.164 4.320 -0.004 0.000 0.217 2822 A C 2.263 179.985 177.584 0.230 0.000 1.181 2822 A CA 1.845 53.929 52.037 0.079 0.000 0.623 2822 A CB -0.578 18.381 19.000 -0.069 0.000 0.818 2822 A HN 0.527 nan 8.150 nan 0.000 0.443 2823 M N -0.620 119.099 119.600 0.199 0.000 2.108 2823 M HA -0.225 4.253 4.480 -0.004 0.000 0.261 2823 M C 2.531 178.870 176.300 0.065 0.000 1.066 2823 M CA 1.539 56.909 55.300 0.117 0.000 1.107 2823 M CB -0.468 31.988 32.600 -0.240 0.000 1.356 2823 M HN 0.518 nan 8.290 nan 0.000 0.406 2824 A N -0.331 122.496 122.820 0.011 0.000 1.940 2824 A HA -0.168 4.150 4.320 -0.004 0.000 0.219 2824 A C 2.076 179.660 177.584 -0.000 0.000 1.176 2824 A CA 2.232 54.268 52.037 -0.001 0.000 0.631 2824 A CB -1.195 17.802 19.000 -0.005 0.000 0.814 2824 A HN 0.479 nan 8.150 nan 0.000 0.446 2825 T N -0.869 113.691 114.554 0.010 0.000 2.897 2825 T HA -0.107 4.241 4.350 -0.004 0.000 0.271 2825 T C 1.779 176.457 174.700 -0.036 0.000 1.084 2825 T CA 1.826 63.919 62.100 -0.012 0.000 1.123 2825 T CB -0.343 68.516 68.868 -0.015 0.000 0.865 2825 T HN 0.517 nan 8.240 nan 0.000 0.496 2826 T N 0.818 115.346 114.554 -0.043 0.000 3.113 2826 T HA 0.300 4.648 4.350 -0.004 0.000 0.256 2826 T C 2.117 176.754 174.700 -0.105 0.000 1.131 2826 T CA 0.610 62.631 62.100 -0.132 0.000 1.074 2826 T CB -0.357 68.334 68.868 -0.295 0.000 0.944 2826 T HN 0.393 nan 8.240 nan 0.000 0.516 2827 A N 2.265 125.052 122.820 -0.054 0.000 1.894 2827 A HA -0.273 4.045 4.320 -0.004 0.000 0.220 2827 A C 2.013 179.572 177.584 -0.041 0.000 1.237 2827 A CA 2.628 54.642 52.037 -0.037 0.000 0.660 2827 A CB -0.839 18.146 19.000 -0.024 0.000 0.835 2827 A HN 0.703 nan 8.150 nan 0.000 0.461 2828 N N -1.149 117.526 118.700 -0.042 0.000 2.415 2828 N HA 0.173 4.911 4.740 -0.004 0.000 0.174 2828 N C 0.475 175.958 175.510 -0.044 0.000 1.048 2828 N CA 0.387 53.415 53.050 -0.037 0.000 0.895 2828 N CB 0.241 38.711 38.487 -0.028 0.000 1.036 2828 N HN 0.494 nan 8.380 nan 0.000 0.449 2829 V N 1.219 121.097 119.914 -0.060 0.000 2.763 2829 V HA 0.209 4.326 4.120 -0.004 0.000 0.306 2829 V C -2.208 173.848 176.094 -0.063 0.000 1.059 2829 V CA -1.645 60.617 62.300 -0.062 0.000 1.138 2829 V CB 0.446 32.222 31.823 -0.079 0.000 0.940 2829 V HN 0.013 nan 8.190 nan 0.000 0.489 2830 P HA 0.239 nan 4.420 nan 0.000 0.272 2830 P C -2.033 175.242 177.300 -0.041 0.000 1.223 2830 P CA -1.394 61.685 63.100 -0.034 0.000 0.784 2830 P CB 0.375 32.062 31.700 -0.021 0.000 0.923 2831 P HA -0.319 nan 4.420 nan 0.000 0.219 2831 P C 1.398 178.696 177.300 -0.002 0.000 1.161 2831 P CA 2.435 65.525 63.100 -0.016 0.000 0.909 2831 P CB -0.587 31.118 31.700 0.009 0.000 0.793 2832 A N 0.124 122.948 122.820 0.007 0.000 1.948 2832 A HA -0.208 4.110 4.320 -0.004 0.000 0.220 2832 A C 1.840 179.440 177.584 0.027 0.000 1.177 2832 A CA 2.396 54.447 52.037 0.024 0.000 0.636 2832 A CB -1.117 17.894 19.000 0.018 0.000 0.815 2832 A HN 0.178 nan 8.150 nan 0.000 0.449 2833 D N -1.066 119.331 120.400 -0.004 0.000 2.346 2833 D HA 0.049 4.687 4.640 -0.004 0.000 0.206 2833 D C 1.665 177.932 176.300 -0.055 0.000 1.001 2833 D CA 0.446 54.436 54.000 -0.017 0.000 0.871 2833 D CB -0.175 40.606 40.800 -0.030 0.000 0.943 2833 D HN 0.441 nan 8.370 nan 0.000 0.518 2834 K N 0.292 120.629 120.400 -0.105 0.000 2.052 2834 K HA -0.248 4.070 4.320 -0.004 0.000 0.215 2834 K C 2.025 178.464 176.600 -0.270 0.000 1.053 2834 K CA 1.367 57.488 56.287 -0.276 0.000 0.934 2834 K CB -0.358 31.892 32.500 -0.418 0.000 0.717 2834 K HN 0.147 nan 8.250 nan 0.000 0.450 2835 Y N 1.888 122.081 120.300 -0.177 0.000 2.128 2835 Y HA -0.268 4.281 4.550 -0.003 0.000 0.284 2835 Y C 2.287 178.226 175.900 0.066 0.000 1.154 2835 Y CA 1.701 59.824 58.100 0.037 0.000 1.149 2835 Y CB -0.250 38.285 38.460 0.124 0.000 0.976 2835 Y HN -0.038 nan 8.280 nan 0.000 0.505 2836 K N -0.828 119.491 120.400 -0.135 0.000 2.032 2836 K HA -0.187 4.131 4.320 -0.004 0.000 0.209 2836 K C 1.976 178.451 176.600 -0.208 0.000 1.048 2836 K CA 2.226 58.386 56.287 -0.212 0.000 0.927 2836 K CB -0.325 32.134 32.500 -0.069 0.000 0.712 2836 K HN 0.362 nan 8.250 nan 0.000 0.441 2837 T N 0.887 115.355 114.554 -0.142 0.000 2.652 2837 T HA -0.194 4.154 4.350 -0.004 0.000 0.267 2837 T C 1.454 176.073 174.700 -0.136 0.000 1.039 2837 T CA 1.661 63.687 62.100 -0.124 0.000 1.153 2837 T CB -0.486 68.318 68.868 -0.107 0.000 0.863 2837 T HN 0.332 nan 8.240 nan 0.000 0.428 2838 F N 2.131 121.936 119.950 -0.242 0.000 2.095 2838 F HA -0.107 4.418 4.527 -0.003 0.000 0.298 2838 F C 2.491 178.174 175.800 -0.195 0.000 1.104 2838 F CA 1.583 59.470 58.000 -0.188 0.000 1.232 2838 F CB -0.367 38.572 39.000 -0.102 0.000 0.987 2838 F HN 0.069 nan 8.300 nan 0.000 0.475 2839 E N 0.576 120.455 120.200 -0.536 0.000 2.070 2839 E HA -0.271 4.077 4.350 -0.004 0.000 0.197 2839 E C 2.327 178.706 176.600 -0.368 0.000 1.004 2839 E CA 1.350 57.405 56.400 -0.574 0.000 0.805 2839 E CB -0.486 28.863 29.700 -0.584 0.000 0.744 2839 E HN 0.520 nan 8.360 nan 0.000 0.451 2840 A N 1.213 123.865 122.820 -0.280 0.000 1.858 2840 A HA -0.134 4.184 4.320 -0.004 0.000 0.216 2840 A C 2.417 179.890 177.584 -0.184 0.000 1.190 2840 A CA 2.265 54.190 52.037 -0.186 0.000 0.617 2840 A CB -0.760 18.155 19.000 -0.142 0.000 0.827 2840 A HN 0.358 nan 8.150 nan 0.000 0.443 2841 A N -1.551 121.145 122.820 -0.207 0.000 1.902 2841 A HA -0.046 4.272 4.320 -0.004 0.000 0.217 2841 A C 2.046 179.549 177.584 -0.136 0.000 1.181 2841 A CA 1.709 53.654 52.037 -0.153 0.000 0.623 2841 A CB -0.670 18.254 19.000 -0.128 0.000 0.818 2841 A HN 0.627 nan 8.150 nan 0.000 0.443 2842 F N 1.323 120.977 119.950 -0.494 0.000 2.206 2842 F HA -0.067 4.458 4.527 -0.004 0.000 0.298 2842 F C 2.435 178.106 175.800 -0.215 0.000 1.090 2842 F CA 1.906 59.650 58.000 -0.427 0.000 1.323 2842 F CB -0.804 37.682 39.000 -0.857 0.000 1.028 2842 F HN 0.198 nan 8.300 nan 0.000 0.492 2843 T N 0.163 114.561 114.554 -0.261 0.000 2.759 2843 T HA -0.162 4.186 4.350 -0.004 0.000 0.269 2843 T C 2.213 176.759 174.700 -0.258 0.000 1.042 2843 T CA 1.562 63.499 62.100 -0.271 0.000 1.140 2843 T CB -0.615 68.162 68.868 -0.152 0.000 0.864 2843 T HN 0.093 nan 8.240 nan 0.000 0.455 2844 V N 2.313 122.115 119.914 -0.187 0.000 2.216 2844 V HA -0.201 3.917 4.120 -0.004 0.000 0.243 2844 V C 2.777 178.788 176.094 -0.137 0.000 1.044 2844 V CA 2.194 64.413 62.300 -0.135 0.000 0.995 2844 V CB -1.191 30.576 31.823 -0.092 0.000 0.633 2844 V HN 0.630 nan 8.190 nan 0.000 0.446 2845 S N -0.149 115.480 115.700 -0.118 0.000 2.419 2845 S HA -0.221 4.246 4.470 -0.004 0.000 0.235 2845 S C 1.997 176.527 174.600 -0.117 0.000 1.019 2845 S CA 1.700 59.858 58.200 -0.070 0.000 0.982 2845 S CB -0.654 62.558 63.200 0.019 0.000 0.789 2845 S HN 0.488 nan 8.310 nan 0.000 0.490 2846 S N 2.300 117.812 115.700 -0.314 0.000 2.356 2846 S HA -0.075 4.393 4.470 -0.004 0.000 0.223 2846 S C 1.910 176.420 174.600 -0.150 0.000 1.032 2846 S CA 1.342 59.349 58.200 -0.322 0.000 1.005 2846 S CB -0.311 62.437 63.200 -0.754 0.000 0.867 2846 S HN 0.608 nan 8.310 nan 0.000 0.449 2847 K N 0.865 121.160 120.400 -0.175 0.000 2.074 2847 K HA -0.145 4.173 4.320 -0.004 0.000 0.209 2847 K C 2.412 178.987 176.600 -0.043 0.000 1.048 2847 K CA 1.176 57.399 56.287 -0.105 0.000 0.926 2847 K CB -0.196 32.240 32.500 -0.108 0.000 0.713 2847 K HN 0.219 nan 8.250 nan 0.000 0.444 2848 R N 1.449 121.929 120.500 -0.033 0.000 2.080 2848 R HA -0.151 4.187 4.340 -0.004 0.000 0.236 2848 R C 1.798 178.114 176.300 0.026 0.000 1.137 2848 R CA 2.053 58.152 56.100 -0.002 0.000 0.943 2848 R CB -0.263 30.039 30.300 0.003 0.000 0.846 2848 R HN 0.303 nan 8.270 nan 0.000 0.431 2849 N N 0.175 118.904 118.700 0.048 0.000 2.061 2849 N HA -0.218 4.520 4.740 -0.004 0.000 0.193 2849 N C 1.761 177.328 175.510 0.095 0.000 1.030 2849 N CA 1.177 54.281 53.050 0.091 0.000 0.856 2849 N CB -0.151 38.426 38.487 0.151 0.000 1.023 2849 N HN 0.099 nan 8.380 nan 0.000 0.424 2850 L N 1.187 122.468 121.223 0.098 0.000 2.083 2850 L HA -0.066 4.272 4.340 -0.004 0.000 0.209 2850 L C 2.210 179.113 176.870 0.056 0.000 1.083 2850 L CA 1.309 56.209 54.840 0.100 0.000 0.752 2850 L CB -0.712 41.401 42.059 0.089 0.000 0.899 2850 L HN 0.113 nan 8.230 nan 0.000 0.433 2851 A N -0.955 121.884 122.820 0.033 0.000 1.902 2851 A HA -0.232 4.086 4.320 -0.004 0.000 0.217 2851 A C 1.972 179.573 177.584 0.027 0.000 1.181 2851 A CA 1.896 53.946 52.037 0.021 0.000 0.623 2851 A CB -0.845 18.161 19.000 0.009 0.000 0.818 2851 A HN 0.477 nan 8.150 nan 0.000 0.443 2852 D N -0.013 120.407 120.400 0.034 0.000 2.149 2852 D HA -0.034 4.604 4.640 -0.004 0.000 0.198 2852 D C 2.196 178.517 176.300 0.036 0.000 0.990 2852 D CA 1.541 55.561 54.000 0.034 0.000 0.839 2852 D CB -0.240 40.584 40.800 0.041 0.000 0.948 2852 D HN 0.438 nan 8.370 nan 0.000 0.460 2853 A N 0.194 123.041 122.820 0.045 0.000 1.877 2853 A HA -0.138 4.179 4.320 -0.004 0.000 0.216 2853 A C 2.401 180.005 177.584 0.033 0.000 1.186 2853 A CA 1.156 53.218 52.037 0.043 0.000 0.620 2853 A CB -0.829 18.205 19.000 0.056 0.000 0.822 2853 A HN 0.142 nan 8.150 nan 0.000 0.443 2854 V N 1.009 120.942 119.914 0.032 0.000 2.453 2854 V HA -0.261 3.857 4.120 -0.004 0.000 0.252 2854 V C 2.769 178.874 176.094 0.019 0.000 1.068 2854 V CA 2.453 64.768 62.300 0.024 0.000 1.070 2854 V CB -0.778 31.058 31.823 0.021 0.000 0.664 2854 V HN 0.820 nan 8.190 nan 0.000 0.461 2855 S N -1.823 113.888 115.700 0.019 0.000 2.497 2855 S HA 0.104 4.572 4.470 -0.004 0.000 0.218 2855 S C 1.716 176.325 174.600 0.016 0.000 1.023 2855 S CA -0.241 57.968 58.200 0.015 0.000 0.913 2855 S CB 0.105 63.313 63.200 0.013 0.000 0.800 2855 S HN 0.462 nan 8.310 nan 0.000 0.505 2856 K N 1.642 122.053 120.400 0.019 0.000 2.276 2856 K HA 0.435 4.753 4.320 -0.004 0.000 0.198 2856 K C 0.406 177.016 176.600 0.017 0.000 1.052 2856 K CA 0.844 57.141 56.287 0.018 0.000 0.984 2856 K CB 0.471 32.984 32.500 0.021 0.000 0.836 2856 K HN 0.393 nan 8.250 nan 0.000 0.490 2857 A N 2.416 125.247 122.820 0.019 0.000 3.124 2857 A HA 0.267 4.585 4.320 -0.004 0.000 0.295 2857 A C -2.222 175.373 177.584 0.018 0.000 1.199 2857 A CA -0.861 51.186 52.037 0.017 0.000 0.845 2857 A CB 0.777 19.788 19.000 0.017 0.000 1.381 2857 A HN -0.153 nan 8.150 nan 0.000 0.537 2858 P HA -0.270 nan 4.420 nan 0.000 0.216 2858 P C 1.004 178.314 177.300 0.016 0.000 1.153 2858 P CA 1.739 64.849 63.100 0.017 0.000 0.858 2858 P CB 0.194 31.902 31.700 0.014 0.000 0.789 2859 Q N -0.117 119.690 119.800 0.011 0.000 2.234 2859 Q HA -0.124 4.214 4.340 -0.004 0.000 0.206 2859 Q C 2.112 178.116 176.000 0.007 0.000 0.980 2859 Q CA 0.975 56.783 55.803 0.008 0.000 0.869 2859 Q CB -1.713 27.028 28.738 0.004 0.000 0.912 2859 Q HN 0.257 nan 8.270 nan 0.000 0.436 2860 L N -0.377 120.852 121.223 0.010 0.000 2.395 2860 L HA 0.017 4.355 4.340 -0.004 0.000 0.218 2860 L C 1.635 178.515 176.870 0.017 0.000 1.130 2860 L CA 0.731 55.575 54.840 0.007 0.000 0.826 2860 L CB -0.077 41.987 42.059 0.010 0.000 0.941 2860 L HN 0.077 nan 8.230 nan 0.000 0.451 2861 V N 1.766 121.698 119.914 0.029 0.000 2.233 2861 V HA -0.189 3.929 4.120 -0.004 0.000 0.247 2861 V C -0.121 176.003 176.094 0.049 0.000 1.050 2861 V CA 2.415 64.744 62.300 0.048 0.000 1.010 2861 V CB -2.030 29.820 31.823 0.045 0.000 0.637 2861 V HN 0.415 nan 8.190 nan 0.000 0.444 2862 P HA -0.192 nan 4.420 nan 0.000 0.218 2862 P C 1.384 178.696 177.300 0.021 0.000 1.148 2862 P CA 1.611 64.730 63.100 0.032 0.000 0.822 2862 P CB -0.035 31.678 31.700 0.020 0.000 0.784 2863 K N -0.787 119.615 120.400 0.002 0.000 2.025 2863 K HA -0.095 4.223 4.320 -0.004 0.000 0.207 2863 K C 2.224 178.795 176.600 -0.049 0.000 1.049 2863 K CA 0.878 57.149 56.287 -0.027 0.000 0.933 2863 K CB -0.731 31.745 32.500 -0.040 0.000 0.714 2863 K HN 0.020 nan 8.250 nan 0.000 0.438 2864 L N 2.102 123.303 121.223 -0.036 0.000 2.079 2864 L HA -0.214 4.123 4.340 -0.004 0.000 0.210 2864 L C 1.642 178.518 176.870 0.009 0.000 1.081 2864 L CA 1.803 56.594 54.840 -0.080 0.000 0.752 2864 L CB -0.604 41.465 42.059 0.016 0.000 0.896 2864 L HN 0.213 nan 8.230 nan 0.000 0.433 2865 D N -0.964 119.516 120.400 0.132 0.000 2.144 2865 D HA -0.180 4.458 4.640 -0.004 0.000 0.199 2865 D C 2.035 178.433 176.300 0.165 0.000 0.984 2865 D CA 0.733 54.870 54.000 0.229 0.000 0.834 2865 D CB 0.117 41.005 40.800 0.147 0.000 0.955 2865 D HN 0.357 nan 8.370 nan 0.000 0.465 2866 E N 0.860 121.095 120.200 0.058 0.000 2.051 2866 E HA -0.129 4.219 4.350 -0.004 0.000 0.192 2866 E C 2.501 179.098 176.600 -0.005 0.000 0.991 2866 E CA 0.763 57.179 56.400 0.025 0.000 0.799 2866 E CB -0.135 29.555 29.700 -0.016 0.000 0.748 2866 E HN 0.284 nan 8.360 nan 0.000 0.449 2867 V N -0.772 119.072 119.914 -0.117 0.000 2.295 2867 V HA -0.259 3.859 4.120 -0.004 0.000 0.246 2867 V C 2.185 178.243 176.094 -0.060 0.000 1.049 2867 V CA 1.635 63.782 62.300 -0.255 0.000 1.024 2867 V CB -1.259 30.215 31.823 -0.583 0.000 0.648 2867 V HN 0.071 nan 8.190 nan 0.000 0.447 2868 Y N 2.106 122.528 120.300 0.203 0.000 2.097 2868 Y HA -0.131 4.418 4.550 -0.003 0.000 0.282 2868 Y C 2.833 178.962 175.900 0.382 0.000 1.152 2868 Y CA 1.850 60.225 58.100 0.457 0.000 1.136 2868 Y CB -1.155 37.593 38.460 0.481 0.000 0.975 2868 Y HN 0.291 nan 8.280 nan 0.000 0.498 2869 N N -0.026 118.920 118.700 0.409 0.000 2.061 2869 N HA -0.223 4.515 4.740 -0.004 0.000 0.193 2869 N C 2.036 177.660 175.510 0.191 0.000 1.030 2869 N CA 1.517 54.735 53.050 0.280 0.000 0.856 2869 N CB -0.777 37.811 38.487 0.168 0.000 1.023 2869 N HN 0.392 nan 8.380 nan 0.000 0.424 2870 A N 0.988 123.865 122.820 0.096 0.000 1.917 2870 A HA -0.093 4.225 4.320 -0.004 0.000 0.219 2870 A C 2.390 179.942 177.584 -0.054 0.000 1.182 2870 A CA 2.339 54.384 52.037 0.013 0.000 0.633 2870 A CB -0.813 18.173 19.000 -0.022 0.000 0.819 2870 A HN 0.381 nan 8.150 nan 0.000 0.448 2871 A N -2.006 120.738 122.820 -0.126 0.000 1.898 2871 A HA 0.066 4.384 4.320 -0.004 0.000 0.214 2871 A C 2.075 179.500 177.584 -0.265 0.000 1.183 2871 A CA 1.293 53.029 52.037 -0.503 0.000 0.622 2871 A CB -0.704 17.443 19.000 -1.421 0.000 0.824 2871 A HN 0.547 nan 8.150 nan 0.000 0.444 2872 Y N 0.828 121.194 120.300 0.110 0.000 2.293 2872 Y HA -0.152 4.395 4.550 -0.004 0.000 0.291 2872 Y C 2.468 178.476 175.900 0.180 0.000 1.137 2872 Y CA 1.558 59.869 58.100 0.352 0.000 1.202 2872 Y CB -0.124 38.556 38.460 0.365 0.000 0.990 2872 Y HN 0.318 nan 8.280 nan 0.000 0.537 2873 N N -0.334 118.511 118.700 0.241 0.000 2.216 2873 N HA -0.103 4.635 4.740 -0.004 0.000 0.183 2873 N C 2.008 177.585 175.510 0.112 0.000 1.017 2873 N CA 1.127 54.279 53.050 0.170 0.000 0.861 2873 N CB -0.452 38.128 38.487 0.154 0.000 0.986 2873 N HN 0.352 nan 8.380 nan 0.000 0.428 2874 A N 1.182 123.972 122.820 -0.050 0.000 1.877 2874 A HA -0.006 4.312 4.320 -0.004 0.000 0.216 2874 A C 2.356 179.898 177.584 -0.070 0.000 1.186 2874 A CA 1.995 53.910 52.037 -0.203 0.000 0.620 2874 A CB -0.810 17.801 19.000 -0.648 0.000 0.822 2874 A HN 0.309 nan 8.150 nan 0.000 0.443 2875 A N -0.191 122.614 122.820 -0.025 0.000 1.930 2875 A HA -0.143 4.175 4.320 -0.004 0.000 0.217 2875 A C 1.788 179.341 177.584 -0.052 0.000 1.175 2875 A CA 2.041 54.037 52.037 -0.069 0.000 0.627 2875 A CB -0.686 18.246 19.000 -0.114 0.000 0.815 2875 A HN 0.567 nan 8.150 nan 0.000 0.443 2876 D N -0.899 119.515 120.400 0.022 0.000 2.149 2876 D HA -0.195 4.443 4.640 -0.004 0.000 0.198 2876 D C 1.494 177.694 176.300 -0.167 0.000 0.990 2876 D CA 1.397 55.367 54.000 -0.050 0.000 0.839 2876 D CB -0.235 40.524 40.800 -0.069 0.000 0.948 2876 D HN 0.597 nan 8.370 nan 0.000 0.460 2877 H N -0.868 118.205 119.070 0.005 0.000 2.529 2877 H HA 0.474 5.028 4.556 -0.003 0.000 0.277 2877 H C 0.180 175.498 175.328 -0.016 0.000 1.004 2877 H CA 0.297 56.343 56.048 -0.004 0.000 1.167 2877 H CB 0.219 29.974 29.762 -0.012 0.000 1.445 2877 H HN 0.120 nan 8.280 nan 0.000 0.554 2878 A N 0.968 123.819 122.820 0.051 0.000 2.282 2878 A HA 0.650 4.968 4.320 -0.004 0.000 0.319 2878 A C 0.304 177.891 177.584 0.005 0.000 1.121 2878 A CA -0.259 51.789 52.037 0.019 0.000 0.836 2878 A CB 0.591 19.581 19.000 -0.016 0.000 1.146 2878 A HN 0.294 nan 8.150 nan 0.000 0.494 2879 A N 2.176 125.004 122.820 0.013 0.000 2.462 2879 A HA 0.497 4.815 4.320 -0.004 0.000 0.243 2879 A C -1.328 176.259 177.584 0.004 0.000 1.076 2879 A CA -0.884 51.162 52.037 0.014 0.000 0.773 2879 A CB -0.487 18.524 19.000 0.019 0.000 1.010 2879 A HN 0.596 nan 8.150 nan 0.000 0.493 2880 P HA -0.310 nan 4.420 nan 0.000 0.219 2880 P C 1.113 178.429 177.300 0.027 0.000 1.158 2880 P CA 2.327 65.441 63.100 0.023 0.000 0.895 2880 P CB -0.029 31.694 31.700 0.038 0.000 0.792 2881 E N -1.101 119.116 120.200 0.029 0.000 2.209 2881 E HA -0.191 4.157 4.350 -0.004 0.000 0.196 2881 E C 0.969 177.592 176.600 0.039 0.000 0.993 2881 E CA 1.302 57.723 56.400 0.036 0.000 0.819 2881 E CB -0.748 28.970 29.700 0.029 0.000 0.745 2881 E HN 0.354 nan 8.360 nan 0.000 0.477 2882 D N 0.701 121.113 120.400 0.020 0.000 2.389 2882 D HA 0.047 4.685 4.640 -0.004 0.000 0.206 2882 D C 1.369 177.658 176.300 -0.017 0.000 1.055 2882 D CA 0.033 54.042 54.000 0.015 0.000 0.856 2882 D CB 0.123 40.931 40.800 0.014 0.000 0.957 2882 D HN 0.149 nan 8.370 nan 0.000 0.509 2883 K N 0.658 121.010 120.400 -0.080 0.000 2.015 2883 K HA -0.241 4.077 4.320 -0.004 0.000 0.216 2883 K C 2.079 178.535 176.600 -0.239 0.000 1.052 2883 K CA 1.374 57.500 56.287 -0.268 0.000 0.937 2883 K CB -0.396 31.790 32.500 -0.524 0.000 0.719 2883 K HN 0.120 nan 8.250 nan 0.000 0.446 2884 Y N 2.013 122.203 120.300 -0.183 0.000 2.097 2884 Y HA -0.275 4.273 4.550 -0.003 0.000 0.282 2884 Y C 2.384 178.272 175.900 -0.019 0.000 1.152 2884 Y CA 1.910 60.004 58.100 -0.011 0.000 1.136 2884 Y CB -0.367 38.121 38.460 0.046 0.000 0.975 2884 Y HN 0.179 nan 8.280 nan 0.000 0.498 2885 E N -0.248 119.900 120.200 -0.087 0.000 2.110 2885 E HA -0.207 4.141 4.350 -0.004 0.000 0.193 2885 E C 2.263 178.821 176.600 -0.071 0.000 0.988 2885 E CA 1.002 57.309 56.400 -0.154 0.000 0.804 2885 E CB -0.299 29.381 29.700 -0.033 0.000 0.745 2885 E HN 0.549 nan 8.360 nan 0.000 0.458 2886 A N 0.689 123.507 122.820 -0.002 0.000 1.902 2886 A HA -0.190 4.128 4.320 -0.004 0.000 0.217 2886 A C 1.968 179.636 177.584 0.140 0.000 1.181 2886 A CA 1.357 53.446 52.037 0.086 0.000 0.623 2886 A CB -0.855 18.154 19.000 0.014 0.000 0.818 2886 A HN 0.485 nan 8.150 nan 0.000 0.443 2887 F N 0.595 120.494 119.950 -0.086 0.000 2.060 2887 F HA -0.135 4.390 4.527 -0.003 0.000 0.295 2887 F C 2.349 178.127 175.800 -0.036 0.000 1.120 2887 F CA 1.922 59.895 58.000 -0.044 0.000 1.205 2887 F CB -0.591 38.391 39.000 -0.031 0.000 0.986 2887 F HN 0.023 nan 8.300 nan 0.000 0.470 2888 V N 0.687 120.693 119.914 0.153 0.000 2.252 2888 V HA -0.317 3.801 4.120 -0.004 0.000 0.249 2888 V C 2.422 178.589 176.094 0.122 0.000 1.056 2888 V CA 1.993 64.374 62.300 0.136 0.000 1.022 2888 V CB -0.986 30.653 31.823 -0.307 0.000 0.641 2888 V HN 0.476 nan 8.190 nan 0.000 0.445 2889 L N -0.068 121.157 121.223 0.003 0.000 1.989 2889 L HA -0.227 4.111 4.340 -0.004 0.000 0.211 2889 L C 2.322 179.112 176.870 -0.133 0.000 1.071 2889 L CA 2.299 57.096 54.840 -0.070 0.000 0.749 2889 L CB -1.000 40.997 42.059 -0.104 0.000 0.890 2889 L HN 0.444 nan 8.230 nan 0.000 0.431 2890 H N -2.186 116.832 119.070 -0.088 0.000 2.423 2890 H HA -0.106 4.448 4.556 -0.004 0.000 0.297 2890 H C 1.704 176.912 175.328 -0.199 0.000 1.075 2890 H CA 1.929 57.899 56.048 -0.130 0.000 1.342 2890 H CB -0.268 29.411 29.762 -0.137 0.000 1.395 2890 H HN 0.438 nan 8.280 nan 0.000 0.530 2891 F N 1.188 120.956 119.950 -0.304 0.000 2.098 2891 F HA -0.217 4.308 4.527 -0.003 0.000 0.294 2891 F C 2.631 178.170 175.800 -0.435 0.000 1.107 2891 F CA 1.327 59.034 58.000 -0.488 0.000 1.234 2891 F CB -0.432 38.105 39.000 -0.773 0.000 1.002 2891 F HN 0.179 nan 8.300 nan 0.000 0.472 2892 S N -0.177 115.441 115.700 -0.135 0.000 2.359 2892 S HA -0.261 4.207 4.470 -0.004 0.000 0.224 2892 S C 1.873 176.373 174.600 -0.167 0.000 1.035 2892 S CA 1.627 59.784 58.200 -0.072 0.000 1.018 2892 S CB -0.983 62.300 63.200 0.138 0.000 0.876 2892 S HN 0.615 nan 8.310 nan 0.000 0.448 2893 E N 1.790 121.891 120.200 -0.165 0.000 2.047 2893 E HA -0.025 4.323 4.350 -0.004 0.000 0.191 2893 E C 2.553 179.038 176.600 -0.191 0.000 0.987 2893 E CA 0.971 57.278 56.400 -0.156 0.000 0.799 2893 E CB -0.475 29.135 29.700 -0.148 0.000 0.752 2893 E HN 0.695 nan 8.360 nan 0.000 0.449 2894 A N 1.278 123.949 122.820 -0.248 0.000 1.940 2894 A HA -0.191 4.127 4.320 -0.004 0.000 0.219 2894 A C 2.164 179.545 177.584 -0.338 0.000 1.176 2894 A CA 1.121 52.998 52.037 -0.268 0.000 0.631 2894 A CB -0.523 18.300 19.000 -0.295 0.000 0.814 2894 A HN 0.205 nan 8.150 nan 0.000 0.446 2895 L N -0.482 120.447 121.223 -0.490 0.000 2.093 2895 L HA -0.073 4.265 4.340 -0.004 0.000 0.208 2895 L C 2.446 179.175 176.870 -0.236 0.000 1.085 2895 L CA 1.815 56.385 54.840 -0.451 0.000 0.755 2895 L CB -0.499 41.215 42.059 -0.576 0.000 0.904 2895 L HN 0.337 nan 8.230 nan 0.000 0.435 2896 R N -0.769 119.623 120.500 -0.181 0.000 2.096 2896 R HA -0.109 4.229 4.340 -0.004 0.000 0.235 2896 R C 2.279 178.523 176.300 -0.094 0.000 1.127 2896 R CA 1.790 57.828 56.100 -0.105 0.000 0.968 2896 R CB -0.372 29.881 30.300 -0.078 0.000 0.861 2896 R HN 0.386 nan 8.270 nan 0.000 0.440 2897 I N 0.136 120.640 120.570 -0.110 0.000 2.142 2897 I HA -0.286 3.882 4.170 -0.004 0.000 0.240 2897 I C 1.965 178.031 176.117 -0.086 0.000 1.078 2897 I CA 1.068 62.315 61.300 -0.087 0.000 1.343 2897 I CB -0.155 37.791 38.000 -0.089 0.000 1.046 2897 I HN 0.097 nan 8.210 nan 0.000 0.405 2898 I N 0.991 121.492 120.570 -0.116 0.000 2.335 2898 I HA -0.252 3.916 4.170 -0.004 0.000 0.251 2898 I C 2.431 178.501 176.117 -0.078 0.000 1.129 2898 I CA 1.449 62.687 61.300 -0.103 0.000 1.402 2898 I CB -0.574 37.341 38.000 -0.143 0.000 1.069 2898 I HN 0.147 nan 8.210 nan 0.000 0.424 2899 A N -0.564 122.209 122.820 -0.079 0.000 2.167 2899 A HA 0.342 4.660 4.320 -0.004 0.000 0.214 2899 A C 1.938 179.499 177.584 -0.038 0.000 1.151 2899 A CA 0.785 52.791 52.037 -0.052 0.000 0.735 2899 A CB -0.822 18.149 19.000 -0.048 0.000 0.802 2899 A HN 0.612 nan 8.150 nan 0.000 0.467 2900 G N -1.254 107.522 108.800 -0.041 0.000 2.137 2900 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.237 2900 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.237 2900 G C 0.271 175.156 174.900 -0.025 0.000 1.002 2900 G CA 0.378 45.459 45.100 -0.030 0.000 0.702 2900 G HN 0.566 nan 8.290 nan 0.000 0.515 2901 T N 2.486 117.022 114.554 -0.030 0.000 2.779 2901 T HA 0.420 4.768 4.350 -0.004 0.000 0.296 2901 T C 0.045 174.732 174.700 -0.021 0.000 0.938 2901 T CA -0.208 61.878 62.100 -0.023 0.000 1.119 2901 T CB 1.793 70.646 68.868 -0.025 0.000 0.891 2901 T HN 0.223 nan 8.240 nan 0.000 0.526 2902 P HA -0.079 nan 4.420 nan 0.000 0.216 2902 P C 0.201 177.497 177.300 -0.007 0.000 1.153 2902 P CA 0.994 64.088 63.100 -0.011 0.000 0.848 2902 P CB 0.402 32.097 31.700 -0.008 0.000 0.787 2903 E N 0.879 121.077 120.200 -0.003 0.000 1.936 2903 E HA 0.097 4.445 4.350 -0.004 0.000 0.267 2903 E C 0.966 177.569 176.600 0.005 0.000 1.076 2903 E CA -0.158 56.247 56.400 0.007 0.000 0.870 2903 E CB 1.318 31.023 29.700 0.009 0.000 1.093 2903 E HN 0.049 nan 8.360 nan 0.000 0.411 2904 V N 1.855 121.775 119.914 0.010 0.000 3.541 2904 V HA -0.084 4.034 4.120 -0.004 0.000 0.267 2904 V C 1.413 177.518 176.094 0.018 0.000 1.213 2904 V CA 1.250 63.547 62.300 -0.004 0.000 1.149 2904 V CB -0.303 31.507 31.823 -0.022 0.000 0.822 2904 V HN 0.535 nan 8.190 nan 0.000 0.462 2905 H N 0.818 119.859 119.070 -0.049 0.000 2.283 2905 H HA 0.716 5.270 4.556 -0.004 0.000 0.320 2905 H C 0.863 176.168 175.328 -0.038 0.000 1.074 2905 H CA 1.321 57.339 56.048 -0.051 0.000 1.476 2905 H CB 0.685 30.418 29.762 -0.048 0.000 1.465 2905 H HN 0.682 nan 8.280 nan 0.000 0.573 2906 A N -0.872 121.926 122.820 -0.037 0.000 2.552 2906 A HA 0.560 4.878 4.320 -0.004 0.000 0.308 2906 A C -1.488 176.094 177.584 -0.002 0.000 1.114 2906 A CA -0.054 51.928 52.037 -0.093 0.000 0.610 2906 A CB 0.374 19.243 19.000 -0.217 0.000 1.402 2906 A HN 0.198 nan 8.150 nan 0.000 0.563 2907 V N 0.000 119.905 119.914 -0.015 0.000 2.409 2907 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 2907 V CA 0.000 62.301 62.300 0.001 0.000 1.235 2907 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 2907 V HN 0.000 nan 8.190 nan 0.000 0.556