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 2of5_1_K DATA FIRST_RESID 777 DATA SEQUENCE MNLGDAETGF LTQSNLLSVA GRLGLDWPAV ALHLGVSYRE VQRIRHEFRD DATA SEQUENCE DLDEQIRHML FSWAERQAGQ PGAVGLLVQA LEQSDRQDVA EEVRAVLELG 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 777 M HA 0.000 nan 4.480 nan 0.000 0.227 777 M C 0.000 176.416 176.300 0.194 0.000 1.140 777 M CA 0.000 55.375 55.300 0.124 0.000 0.988 777 M CB 0.000 32.697 32.600 0.161 0.000 1.302 778 N N 5.250 124.045 118.700 0.157 0.000 2.892 778 N HA 0.162 4.902 4.740 -0.000 0.000 0.300 778 N C -1.672 173.964 175.510 0.210 0.000 1.211 778 N CA 0.338 53.541 53.050 0.254 0.000 1.158 778 N CB 0.023 38.587 38.487 0.129 0.000 1.455 778 N HN 0.625 nan 8.380 nan 0.000 0.524 779 L N 2.290 123.661 121.223 0.247 0.000 2.471 779 L HA 0.507 4.847 4.340 -0.000 0.000 0.263 779 L C 0.020 176.768 176.870 -0.203 0.000 0.985 779 L CA -0.192 54.642 54.840 -0.009 0.000 0.868 779 L CB 0.561 42.617 42.059 -0.004 0.000 1.203 779 L HN 0.555 nan 8.230 nan 0.000 0.429 780 G N 3.804 112.319 108.800 -0.475 0.000 2.292 780 G HA2 0.175 4.135 3.960 -0.000 0.000 0.194 780 G HA3 0.175 4.135 3.960 -0.000 0.000 0.194 780 G C -2.103 172.187 174.900 -1.017 0.000 1.329 780 G CA 0.093 44.706 45.100 -0.811 0.000 1.100 780 G HN 0.788 nan 8.290 nan 0.000 0.470 781 D N -1.974 117.641 120.400 -1.309 0.000 2.728 781 D HA 0.669 5.309 4.640 -0.000 0.000 0.249 781 D C 0.825 177.045 176.300 -0.135 0.000 1.225 781 D CA 0.617 54.277 54.000 -0.566 0.000 0.748 781 D CB 1.010 41.671 40.800 -0.232 0.000 1.326 781 D HN 1.461 nan 8.370 nan 0.000 0.426 782 A N 0.532 123.506 122.820 0.258 0.000 1.948 782 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 782 A C 1.764 179.429 177.584 0.134 0.000 1.177 782 A CA 2.034 54.242 52.037 0.284 0.000 0.636 782 A CB -0.708 18.403 19.000 0.185 0.000 0.815 782 A HN 0.670 nan 8.150 nan 0.000 0.449 783 E N -1.293 118.941 120.200 0.056 0.000 2.008 783 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 783 E C 2.177 178.787 176.600 0.017 0.000 0.986 783 E CA 1.482 57.900 56.400 0.029 0.000 0.807 783 E CB -0.098 29.607 29.700 0.008 0.000 0.766 783 E HN 0.557 nan 8.360 nan 0.000 0.450 784 T N -0.328 114.214 114.554 -0.020 0.000 2.708 784 T HA 0.057 4.407 4.350 -0.000 0.000 0.266 784 T C 0.684 175.375 174.700 -0.015 0.000 1.037 784 T CA 1.089 63.170 62.100 -0.031 0.000 1.146 784 T CB -0.047 68.778 68.868 -0.071 0.000 0.865 784 T HN 0.461 nan 8.240 nan 0.000 0.435 785 G N -0.343 108.442 108.800 -0.025 0.000 2.339 785 G HA2 0.310 4.270 3.960 -0.000 0.000 0.381 785 G HA3 0.310 4.270 3.960 -0.000 0.000 0.381 785 G C -1.670 173.212 174.900 -0.031 0.000 1.400 785 G CA -1.166 43.974 45.100 0.067 0.000 1.002 785 G HN 0.147 nan 8.290 nan 0.000 0.633 786 F N -0.796 119.158 119.950 0.007 0.000 2.598 786 F HA 0.832 5.359 4.527 -0.000 0.000 0.327 786 F C 0.619 176.426 175.800 0.012 0.000 1.057 786 F CA -0.893 57.111 58.000 0.007 0.000 0.957 786 F CB 2.077 41.079 39.000 0.005 0.000 1.278 786 F HN 0.420 nan 8.300 nan 0.000 0.484 787 L N 0.943 122.283 121.223 0.195 0.000 2.331 787 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 787 L C -0.027 176.926 176.870 0.138 0.000 1.022 787 L CA -0.712 54.200 54.840 0.121 0.000 0.812 787 L CB 2.065 44.164 42.059 0.066 0.000 1.257 787 L HN 0.727 nan 8.230 nan 0.000 0.435 788 T N -1.703 112.915 114.554 0.107 0.000 2.934 788 T HA 0.209 4.559 4.350 -0.000 0.000 0.283 788 T C 0.641 175.421 174.700 0.132 0.000 1.005 788 T CA -0.680 61.483 62.100 0.106 0.000 1.041 788 T CB 1.775 70.689 68.868 0.077 0.000 1.042 788 T HN 0.550 nan 8.240 nan 0.000 0.505 789 Q N 1.170 121.068 119.800 0.164 0.000 2.118 789 Q HA -0.196 4.143 4.340 -0.000 0.000 0.211 789 Q C 2.458 178.604 176.000 0.243 0.000 0.998 789 Q CA 2.804 58.768 55.803 0.268 0.000 0.872 789 Q CB -0.666 28.168 28.738 0.160 0.000 0.925 789 Q HN 0.946 nan 8.270 nan 0.000 0.414 790 S N -0.724 115.056 115.700 0.133 0.000 2.419 790 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 790 S C 1.539 176.194 174.600 0.090 0.000 1.016 790 S CA 1.286 59.544 58.200 0.098 0.000 0.974 790 S CB -0.462 62.773 63.200 0.059 0.000 0.786 790 S HN 0.429 nan 8.310 nan 0.000 0.492 791 N N 1.071 119.821 118.700 0.085 0.000 2.106 791 N HA 0.021 4.760 4.740 -0.000 0.000 0.188 791 N C 1.689 177.226 175.510 0.046 0.000 1.029 791 N CA 1.092 54.177 53.050 0.058 0.000 0.848 791 N CB -0.236 38.284 38.487 0.055 0.000 1.007 791 N HN 0.194 nan 8.380 nan 0.000 0.423 792 L N 0.923 122.173 121.223 0.046 0.000 2.027 792 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 792 L C 1.835 178.732 176.870 0.046 0.000 1.074 792 L CA 1.221 56.039 54.840 -0.036 0.000 0.745 792 L CB -0.650 41.247 42.059 -0.269 0.000 0.898 792 L HN 0.234 nan 8.230 nan 0.000 0.433 793 L N -0.768 120.565 121.223 0.183 0.000 2.137 793 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 793 L C 2.522 179.443 176.870 0.084 0.000 1.085 793 L CA 1.861 56.813 54.840 0.187 0.000 0.760 793 L CB -1.359 40.798 42.059 0.163 0.000 0.893 793 L HN 0.369 nan 8.230 nan 0.000 0.434 794 S N -1.173 114.562 115.700 0.058 0.000 2.345 794 S HA -0.112 4.358 4.470 -0.000 0.000 0.219 794 S C 2.078 176.689 174.600 0.019 0.000 1.031 794 S CA 1.086 59.306 58.200 0.032 0.000 0.984 794 S CB -0.200 63.016 63.200 0.027 0.000 0.874 794 S HN 0.257 nan 8.310 nan 0.000 0.451 795 V N 2.479 122.399 119.914 0.009 0.000 2.250 795 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 795 V C 2.698 178.787 176.094 -0.008 0.000 1.060 795 V CA 1.961 64.255 62.300 -0.010 0.000 1.030 795 V CB -1.313 30.488 31.823 -0.036 0.000 0.643 795 V HN 0.555 nan 8.190 nan 0.000 0.445 796 A N 0.381 123.201 122.820 -0.001 0.000 1.908 796 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 796 A C 2.406 179.988 177.584 -0.004 0.000 1.181 796 A CA 2.076 54.109 52.037 -0.007 0.000 0.627 796 A CB -1.277 17.739 19.000 0.026 0.000 0.818 796 A HN 0.582 nan 8.150 nan 0.000 0.445 797 G N -1.326 107.480 108.800 0.010 0.000 2.471 797 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.219 797 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.219 797 G C 1.657 176.563 174.900 0.011 0.000 1.125 797 G CA 0.873 45.978 45.100 0.008 0.000 0.775 797 G HN 0.523 nan 8.290 nan 0.000 0.548 798 R N -1.044 119.463 120.500 0.012 0.000 2.300 798 R HA 0.371 4.711 4.340 -0.000 0.000 0.199 798 R C 0.631 176.945 176.300 0.023 0.000 0.920 798 R CA -0.280 55.829 56.100 0.015 0.000 1.046 798 R CB 0.024 30.331 30.300 0.010 0.000 0.984 798 R HN 0.236 nan 8.270 nan 0.000 0.493 799 L N -1.032 120.208 121.223 0.029 0.000 2.399 799 L HA 0.404 4.744 4.340 -0.000 0.000 0.265 799 L C 0.851 177.769 176.870 0.081 0.000 1.089 799 L CA -0.314 54.561 54.840 0.058 0.000 0.802 799 L CB 1.548 43.649 42.059 0.071 0.000 1.180 799 L HN 0.200 nan 8.230 nan 0.000 0.454 800 G N 0.242 109.114 108.800 0.119 0.000 3.366 800 G HA2 0.248 4.208 3.960 -0.000 0.000 0.179 800 G HA3 0.248 4.208 3.960 -0.000 0.000 0.179 800 G C 0.507 175.535 174.900 0.214 0.000 1.143 800 G CA -0.482 44.698 45.100 0.134 0.000 0.810 800 G HN 0.458 nan 8.290 nan 0.000 0.697 801 L N 1.743 123.048 121.223 0.137 0.000 2.362 801 L HA 0.037 4.376 4.340 -0.000 0.000 0.219 801 L C 2.263 179.135 176.870 0.004 0.000 1.134 801 L CA 1.319 56.214 54.840 0.092 0.000 0.807 801 L CB -0.376 41.703 42.059 0.033 0.000 0.927 801 L HN 0.566 nan 8.230 nan 0.000 0.447 802 D N -0.810 119.616 120.400 0.043 0.000 2.269 802 D HA -0.265 4.375 4.640 -0.000 0.000 0.208 802 D C 1.831 178.133 176.300 0.004 0.000 0.963 802 D CA 0.411 54.410 54.000 -0.001 0.000 0.864 802 D CB -0.682 40.134 40.800 0.026 0.000 0.936 802 D HN 0.489 nan 8.370 nan 0.000 0.505 803 W N 2.967 124.252 121.300 -0.024 0.000 2.244 803 W HA -0.274 4.386 4.660 -0.000 0.000 0.336 803 W C -1.253 175.239 176.519 -0.045 0.000 1.352 803 W CA 2.339 59.661 57.345 -0.038 0.000 1.343 803 W CB -2.171 27.267 29.460 -0.037 0.000 1.111 803 W HN 0.107 nan 8.180 nan 0.000 0.481 804 P HA -0.212 nan 4.420 nan 0.000 0.216 804 P C 2.035 179.184 177.300 -0.252 0.000 1.150 804 P CA 3.517 66.211 63.100 -0.677 0.000 0.843 804 P CB -0.640 30.585 31.700 -0.792 0.000 0.787 805 A N -0.650 122.056 122.820 -0.189 0.000 1.873 805 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 805 A C 2.328 179.880 177.584 -0.054 0.000 1.193 805 A CA 2.319 54.284 52.037 -0.121 0.000 0.629 805 A CB -1.785 17.185 19.000 -0.049 0.000 0.826 805 A HN 0.027 nan 8.150 nan 0.000 0.447 806 V N -0.186 119.740 119.914 0.021 0.000 2.223 806 V HA -0.261 3.859 4.120 -0.000 0.000 0.244 806 V C 3.090 179.185 176.094 0.002 0.000 1.045 806 V CA 2.134 64.460 62.300 0.043 0.000 1.000 806 V CB -1.517 30.322 31.823 0.026 0.000 0.635 806 V HN 0.661 nan 8.190 nan 0.000 0.445 807 A N -0.340 122.503 122.820 0.039 0.000 1.940 807 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 807 A C 2.246 179.832 177.584 0.002 0.000 1.190 807 A CA 2.403 54.463 52.037 0.038 0.000 0.647 807 A CB -0.717 18.397 19.000 0.190 0.000 0.821 807 A HN 0.526 nan 8.150 nan 0.000 0.457 808 L N -2.316 118.885 121.223 -0.036 0.000 2.093 808 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 808 L C 2.539 179.383 176.870 -0.044 0.000 1.085 808 L CA 1.642 56.450 54.840 -0.052 0.000 0.755 808 L CB -0.588 41.403 42.059 -0.112 0.000 0.904 808 L HN 0.549 nan 8.230 nan 0.000 0.435 809 H N -0.689 118.366 119.070 -0.025 0.000 2.389 809 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 809 H C 2.200 177.502 175.328 -0.044 0.000 1.081 809 H CA 0.746 56.775 56.048 -0.031 0.000 1.345 809 H CB 0.200 29.934 29.762 -0.047 0.000 1.393 809 H HN 0.172 nan 8.280 nan 0.000 0.520 810 L N 0.029 121.264 121.223 0.021 0.000 2.642 810 L HA -0.089 4.250 4.340 -0.000 0.000 0.236 810 L C 1.088 177.997 176.870 0.066 0.000 1.169 810 L CA 0.825 55.606 54.840 -0.097 0.000 0.851 810 L CB -0.292 41.515 42.059 -0.420 0.000 0.968 810 L HN 0.657 nan 8.230 nan 0.000 0.453 811 G N -0.151 108.699 108.800 0.084 0.000 2.149 811 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.235 811 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.235 811 G C 0.054 175.028 174.900 0.124 0.000 1.018 811 G CA 0.107 45.274 45.100 0.111 0.000 0.728 811 G HN 0.122 nan 8.290 nan 0.000 0.508 812 V N 0.998 120.976 119.914 0.107 0.000 2.607 812 V HA 0.614 4.734 4.120 -0.000 0.000 0.289 812 V C 1.421 177.575 176.094 0.100 0.000 1.053 812 V CA 0.170 62.545 62.300 0.124 0.000 0.996 812 V CB 1.644 33.544 31.823 0.128 0.000 0.995 812 V HN 1.020 nan 8.190 nan 0.000 0.476 813 S N 3.522 119.284 115.700 0.104 0.000 2.558 813 S HA -0.013 4.456 4.470 -0.000 0.000 0.288 813 S C 0.814 175.472 174.600 0.097 0.000 1.318 813 S CA 0.060 58.322 58.200 0.104 0.000 1.056 813 S CB 0.057 63.314 63.200 0.095 0.000 0.853 813 S HN 0.708 nan 8.310 nan 0.000 0.505 814 Y N 4.444 124.756 120.300 0.020 0.000 2.403 814 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 814 Y C 2.499 178.411 175.900 0.021 0.000 1.143 814 Y CA 1.738 59.840 58.100 0.004 0.000 1.257 814 Y CB -0.085 38.365 38.460 -0.017 0.000 0.984 814 Y HN 0.766 nan 8.280 nan 0.000 0.550 815 R N 0.340 120.896 120.500 0.092 0.000 2.090 815 R HA -0.133 4.207 4.340 -0.000 0.000 0.228 815 R C 1.898 178.194 176.300 -0.007 0.000 1.110 815 R CA 1.370 57.500 56.100 0.049 0.000 0.973 815 R CB -0.102 30.250 30.300 0.085 0.000 0.869 815 R HN 0.339 nan 8.270 nan 0.000 0.440 816 E N 0.205 120.415 120.200 0.017 0.000 2.072 816 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 816 E C 2.056 178.672 176.600 0.027 0.000 0.982 816 E CA 0.936 57.362 56.400 0.043 0.000 0.803 816 E CB -0.069 29.683 29.700 0.086 0.000 0.755 816 E HN 0.113 nan 8.360 nan 0.000 0.453 817 V N 1.166 121.057 119.914 -0.038 0.000 2.261 817 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 817 V C 2.587 178.626 176.094 -0.092 0.000 1.047 817 V CA 2.038 64.314 62.300 -0.039 0.000 1.015 817 V CB -0.666 31.016 31.823 -0.234 0.000 0.642 817 V HN 0.206 nan 8.190 nan 0.000 0.446 818 Q N 0.290 119.915 119.800 -0.292 0.000 2.062 818 Q HA -0.254 4.085 4.340 -0.000 0.000 0.209 818 Q C 2.379 178.375 176.000 -0.006 0.000 0.996 818 Q CA 2.227 57.904 55.803 -0.210 0.000 0.859 818 Q CB -0.441 28.170 28.738 -0.212 0.000 0.920 818 Q HN 0.497 nan 8.270 nan 0.000 0.415 819 R N -0.340 120.173 120.500 0.021 0.000 2.088 819 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 819 R C 2.354 178.737 176.300 0.138 0.000 1.136 819 R CA 1.921 58.070 56.100 0.082 0.000 0.926 819 R CB -0.603 29.733 30.300 0.060 0.000 0.837 819 R HN 0.416 nan 8.270 nan 0.000 0.429 820 I N 0.421 121.063 120.570 0.119 0.000 2.151 820 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 820 I C 2.804 179.096 176.117 0.292 0.000 1.080 820 I CA 1.417 62.816 61.300 0.165 0.000 1.339 820 I CB -0.471 37.578 38.000 0.083 0.000 1.039 820 I HN 0.289 nan 8.210 nan 0.000 0.409 821 R N -0.088 120.603 120.500 0.317 0.000 2.200 821 R HA -0.250 4.090 4.340 -0.000 0.000 0.234 821 R C 2.273 178.723 176.300 0.249 0.000 1.127 821 R CA 1.831 58.148 56.100 0.361 0.000 0.989 821 R CB -0.266 30.168 30.300 0.225 0.000 0.869 821 R HN 0.510 nan 8.270 nan 0.000 0.459 822 H N -0.295 118.843 119.070 0.113 0.000 2.370 822 H HA 0.037 4.592 4.556 -0.000 0.000 0.304 822 H C 1.756 177.083 175.328 -0.001 0.000 1.055 822 H CA 1.503 57.581 56.048 0.049 0.000 1.373 822 H CB 0.002 29.772 29.762 0.013 0.000 1.423 822 H HN 0.194 nan 8.280 nan 0.000 0.533 823 E N -0.759 119.327 120.200 -0.191 0.000 2.331 823 E HA -0.147 4.203 4.350 -0.000 0.000 0.199 823 E C -0.252 175.875 176.600 -0.789 0.000 1.008 823 E CA 1.018 57.116 56.400 -0.503 0.000 0.843 823 E CB 0.048 29.483 29.700 -0.441 0.000 0.761 823 E HN 0.540 nan 8.360 nan 0.000 0.507 824 F N -0.358 119.508 119.950 -0.140 0.000 2.733 824 F HA 0.279 4.806 4.527 -0.000 0.000 0.380 824 F C 1.154 176.920 175.800 -0.057 0.000 1.324 824 F CA -0.659 57.283 58.000 -0.096 0.000 1.178 824 F CB 0.235 39.182 39.000 -0.088 0.000 1.093 824 F HN -0.099 nan 8.300 nan 0.000 0.512 825 R N 0.302 120.825 120.500 0.039 0.000 2.140 825 R HA -0.247 4.093 4.340 -0.000 0.000 0.250 825 R C 1.280 177.627 176.300 0.078 0.000 1.150 825 R CA 2.513 58.652 56.100 0.066 0.000 0.966 825 R CB -0.908 29.400 30.300 0.013 0.000 0.869 825 R HN 0.338 nan 8.270 nan 0.000 0.445 826 D N 0.366 120.797 120.400 0.052 0.000 2.137 826 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 826 D C 0.165 176.504 176.300 0.066 0.000 0.970 826 D CA 0.763 54.794 54.000 0.050 0.000 0.837 826 D CB -0.578 40.238 40.800 0.027 0.000 0.981 826 D HN 0.204 nan 8.370 nan 0.000 0.475 827 D N -0.026 120.428 120.400 0.089 0.000 2.428 827 D HA 0.077 4.717 4.640 -0.000 0.000 0.221 827 D C 1.042 177.359 176.300 0.027 0.000 1.123 827 D CA -0.526 53.514 54.000 0.065 0.000 0.869 827 D CB 1.012 41.860 40.800 0.080 0.000 1.032 827 D HN -0.050 nan 8.370 nan 0.000 0.506 828 L N 4.291 125.528 121.223 0.024 0.000 2.017 828 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 828 L C 1.482 178.274 176.870 -0.129 0.000 1.073 828 L CA 1.857 56.699 54.840 0.003 0.000 0.745 828 L CB -0.297 41.803 42.059 0.068 0.000 0.894 828 L HN 0.399 nan 8.230 nan 0.000 0.432 829 D N -0.527 119.818 120.400 -0.093 0.000 2.116 829 D HA -0.255 4.384 4.640 -0.000 0.000 0.193 829 D C 2.015 178.176 176.300 -0.232 0.000 0.998 829 D CA 1.652 55.573 54.000 -0.131 0.000 0.836 829 D CB 0.052 40.808 40.800 -0.074 0.000 0.951 829 D HN 0.407 nan 8.370 nan 0.000 0.449 830 E N 0.900 120.958 120.200 -0.236 0.000 2.153 830 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 830 E C 2.068 178.231 176.600 -0.729 0.000 0.988 830 E CA 0.989 57.143 56.400 -0.411 0.000 0.811 830 E CB -0.031 29.492 29.700 -0.294 0.000 0.746 830 E HN 0.342 nan 8.360 nan 0.000 0.466 831 Q N -0.279 119.115 119.800 -0.676 0.000 1.967 831 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 831 Q C 2.329 177.733 176.000 -0.993 0.000 0.985 831 Q CA 1.902 57.165 55.803 -0.899 0.000 0.839 831 Q CB -0.281 27.778 28.738 -1.131 0.000 0.906 831 Q HN 0.340 nan 8.270 nan 0.000 0.423 832 I N 0.421 120.376 120.570 -1.025 0.000 2.145 832 I HA -0.367 3.803 4.170 -0.000 0.000 0.244 832 I C 2.527 178.431 176.117 -0.355 0.000 1.075 832 I CA 1.448 62.308 61.300 -0.734 0.000 1.332 832 I CB -0.355 37.407 38.000 -0.395 0.000 1.033 832 I HN 0.169 nan 8.210 nan 0.000 0.410 833 R N -0.678 119.675 120.500 -0.244 0.000 2.066 833 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 833 R C 2.556 178.892 176.300 0.060 0.000 1.131 833 R CA 1.313 57.404 56.100 -0.015 0.000 0.955 833 R CB -0.527 29.747 30.300 -0.043 0.000 0.851 833 R HN 0.446 nan 8.270 nan 0.000 0.432 834 H N 0.932 119.848 119.070 -0.257 0.000 2.319 834 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 834 H C 1.999 177.295 175.328 -0.054 0.000 1.092 834 H CA 1.797 57.735 56.048 -0.183 0.000 1.302 834 H CB -0.128 29.378 29.762 -0.427 0.000 1.373 834 H HN 0.072 nan 8.280 nan 0.000 0.497 835 M N 0.325 119.983 119.600 0.097 0.000 2.082 835 M HA -0.188 4.292 4.480 -0.000 0.000 0.258 835 M C 2.167 178.556 176.300 0.148 0.000 1.071 835 M CA 1.343 56.712 55.300 0.115 0.000 1.103 835 M CB -0.866 31.696 32.600 -0.064 0.000 1.307 835 M HN 0.279 nan 8.290 nan 0.000 0.409 836 L N 0.183 121.434 121.223 0.046 0.000 2.012 836 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 836 L C 2.419 179.306 176.870 0.028 0.000 1.073 836 L CA 2.029 56.877 54.840 0.014 0.000 0.748 836 L CB -1.773 40.218 42.059 -0.113 0.000 0.891 836 L HN 0.281 nan 8.230 nan 0.000 0.431 837 F N -0.907 119.082 119.950 0.066 0.000 2.325 837 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 837 F C 2.614 178.427 175.800 0.022 0.000 1.090 837 F CA 0.924 58.943 58.000 0.032 0.000 1.392 837 F CB -0.489 38.477 39.000 -0.057 0.000 1.053 837 F HN -0.003 nan 8.300 nan 0.000 0.521 838 S N -0.846 114.957 115.700 0.171 0.000 2.368 838 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 838 S C 1.692 176.383 174.600 0.152 0.000 1.029 838 S CA 1.189 59.466 58.200 0.129 0.000 0.988 838 S CB -0.648 62.678 63.200 0.209 0.000 0.838 838 S HN 0.631 nan 8.310 nan 0.000 0.462 839 W N 2.549 123.865 121.300 0.028 0.000 2.363 839 W HA -0.133 4.526 4.660 -0.000 0.000 0.296 839 W C 2.315 178.821 176.519 -0.020 0.000 1.212 839 W CA 1.266 58.617 57.345 0.009 0.000 1.260 839 W CB -0.611 28.847 29.460 -0.003 0.000 1.131 839 W HN 0.247 nan 8.180 nan 0.000 0.530 840 A N 0.242 123.014 122.820 -0.080 0.000 1.898 840 A HA -0.206 4.113 4.320 -0.000 0.000 0.216 840 A C 1.962 179.387 177.584 -0.264 0.000 1.181 840 A CA 1.795 53.636 52.037 -0.327 0.000 0.620 840 A CB -0.923 17.991 19.000 -0.143 0.000 0.819 840 A HN 0.278 nan 8.150 nan 0.000 0.442 841 E N 0.241 120.381 120.200 -0.101 0.000 2.065 841 E HA -0.237 4.113 4.350 -0.000 0.000 0.201 841 E C 2.233 178.761 176.600 -0.119 0.000 1.016 841 E CA 1.670 58.032 56.400 -0.064 0.000 0.818 841 E CB -0.355 29.341 29.700 -0.006 0.000 0.749 841 E HN 0.672 nan 8.360 nan 0.000 0.453 842 R N 0.084 120.491 120.500 -0.154 0.000 2.073 842 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 842 R C 2.428 178.584 176.300 -0.241 0.000 1.134 842 R CA 1.366 57.371 56.100 -0.158 0.000 0.952 842 R CB -0.307 29.919 30.300 -0.125 0.000 0.850 842 R HN 0.062 nan 8.270 nan 0.000 0.433 843 Q N 0.417 119.946 119.800 -0.452 0.000 2.488 843 Q HA 0.066 4.406 4.340 -0.000 0.000 0.211 843 Q C 1.628 177.445 176.000 -0.305 0.000 0.967 843 Q CA 0.779 56.304 55.803 -0.463 0.000 0.926 843 Q CB -0.036 28.185 28.738 -0.862 0.000 0.992 843 Q HN 0.369 nan 8.270 nan 0.000 0.506 844 A N 0.097 122.776 122.820 -0.235 0.000 1.883 844 A HA -0.344 3.976 4.320 -0.000 0.000 0.226 844 A C 2.011 179.546 177.584 -0.082 0.000 1.512 844 A CA 2.297 54.259 52.037 -0.124 0.000 0.738 844 A CB -1.788 17.168 19.000 -0.072 0.000 0.848 844 A HN 0.542 nan 8.150 nan 0.000 0.477 845 G N -1.562 107.199 108.800 -0.066 0.000 2.844 845 G HA2 0.032 3.991 3.960 -0.000 0.000 0.211 845 G HA3 0.032 3.991 3.960 -0.000 0.000 0.211 845 G C 0.401 175.266 174.900 -0.058 0.000 1.368 845 G CA 1.064 46.140 45.100 -0.041 0.000 0.815 845 G HN 0.797 nan 8.290 nan 0.000 0.649 846 Q N -0.046 119.713 119.800 -0.070 0.000 2.826 846 Q HA -0.177 4.162 4.340 -0.000 0.000 0.321 846 Q C -0.954 175.004 176.000 -0.069 0.000 1.691 846 Q CA 1.116 56.876 55.803 -0.073 0.000 0.448 846 Q CB -0.555 28.120 28.738 -0.105 0.000 1.335 846 Q HN 0.429 nan 8.270 nan 0.000 0.592 847 P HA -0.008 nan 4.420 nan 0.000 0.213 847 P C 0.268 177.526 177.300 -0.069 0.000 1.176 847 P CA 1.738 64.807 63.100 -0.052 0.000 0.894 847 P CB 0.360 32.042 31.700 -0.031 0.000 0.771 848 G N -0.798 107.973 108.800 -0.048 0.000 4.465 848 G HA2 0.455 4.415 3.960 -0.000 0.000 0.330 848 G HA3 0.455 4.415 3.960 -0.000 0.000 0.330 848 G C 0.739 175.640 174.900 0.001 0.000 1.475 848 G CA 0.336 45.411 45.100 -0.041 0.000 0.955 848 G HN 0.330 nan 8.290 nan 0.000 0.516 849 A N 0.407 123.218 122.820 -0.015 0.000 2.016 849 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 849 A C 2.263 179.990 177.584 0.238 0.000 1.162 849 A CA 1.248 53.343 52.037 0.096 0.000 0.662 849 A CB 0.037 18.943 19.000 -0.158 0.000 0.812 849 A HN 0.519 nan 8.150 nan 0.000 0.450 850 V N -0.158 119.806 119.914 0.084 0.000 2.759 850 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 850 V C 2.594 178.723 176.094 0.058 0.000 1.080 850 V CA 1.613 63.960 62.300 0.077 0.000 1.101 850 V CB -1.073 30.741 31.823 -0.015 0.000 0.698 850 V HN 0.588 nan 8.190 nan 0.000 0.477 851 G N 0.050 108.878 108.800 0.047 0.000 2.395 851 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.214 851 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.214 851 G C 1.497 176.422 174.900 0.042 0.000 1.177 851 G CA 0.487 45.604 45.100 0.027 0.000 0.794 851 G HN 0.441 nan 8.290 nan 0.000 0.532 852 L N 0.087 121.370 121.223 0.101 0.000 2.042 852 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 852 L C 2.788 179.661 176.870 0.005 0.000 1.076 852 L CA 0.741 55.645 54.840 0.106 0.000 0.749 852 L CB -0.622 41.596 42.059 0.266 0.000 0.893 852 L HN 0.168 nan 8.230 nan 0.000 0.432 853 L N -0.249 120.975 121.223 0.001 0.000 2.017 853 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 853 L C 2.563 179.365 176.870 -0.114 0.000 1.073 853 L CA 1.277 56.003 54.840 -0.190 0.000 0.745 853 L CB -0.053 41.932 42.059 -0.124 0.000 0.894 853 L HN 0.048 nan 8.230 nan 0.000 0.432 854 V N -0.179 119.706 119.914 -0.048 0.000 2.407 854 V HA -0.319 3.800 4.120 -0.000 0.000 0.248 854 V C 2.435 178.494 176.094 -0.059 0.000 1.055 854 V CA 2.006 64.279 62.300 -0.046 0.000 1.049 854 V CB -0.508 31.299 31.823 -0.025 0.000 0.662 854 V HN 0.582 nan 8.190 nan 0.000 0.455 855 Q N -0.251 119.515 119.800 -0.058 0.000 2.083 855 Q HA -0.146 4.194 4.340 -0.000 0.000 0.198 855 Q C 2.281 178.209 176.000 -0.120 0.000 0.969 855 Q CA 1.631 57.389 55.803 -0.075 0.000 0.838 855 Q CB -0.181 28.524 28.738 -0.055 0.000 0.900 855 Q HN 0.616 nan 8.270 nan 0.000 0.436 856 A N 0.911 123.660 122.820 -0.119 0.000 1.902 856 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 856 A C 2.048 179.568 177.584 -0.107 0.000 1.181 856 A CA 1.049 53.009 52.037 -0.128 0.000 0.623 856 A CB -0.650 18.274 19.000 -0.128 0.000 0.818 856 A HN 0.434 nan 8.150 nan 0.000 0.443 857 L N -0.788 120.377 121.223 -0.097 0.000 2.093 857 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 857 L C 2.550 179.384 176.870 -0.061 0.000 1.085 857 L CA 1.367 56.169 54.840 -0.064 0.000 0.755 857 L CB -0.466 41.556 42.059 -0.062 0.000 0.904 857 L HN 0.471 nan 8.230 nan 0.000 0.435 858 E N -0.296 119.856 120.200 -0.081 0.000 2.150 858 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 858 E C 1.948 178.485 176.600 -0.106 0.000 0.985 858 E CA 0.846 57.199 56.400 -0.078 0.000 0.814 858 E CB 0.035 29.691 29.700 -0.074 0.000 0.752 858 E HN 0.569 nan 8.360 nan 0.000 0.466 859 Q N -0.301 119.384 119.800 -0.192 0.000 2.403 859 Q HA 0.080 4.419 4.340 -0.000 0.000 0.203 859 Q C 1.117 177.026 176.000 -0.151 0.000 0.932 859 Q CA 0.284 55.903 55.803 -0.306 0.000 0.945 859 Q CB 0.617 28.915 28.738 -0.733 0.000 1.045 859 Q HN 0.015 nan 8.270 nan 0.000 0.511 860 S N 0.508 116.196 115.700 -0.020 0.000 2.557 860 S HA 0.043 4.513 4.470 -0.000 0.000 0.223 860 S C -0.434 174.188 174.600 0.037 0.000 0.969 860 S CA -0.090 58.169 58.200 0.099 0.000 0.927 860 S CB 0.360 63.623 63.200 0.105 0.000 0.806 860 S HN 0.329 nan 8.310 nan 0.000 0.489 861 D N 1.275 121.677 120.400 0.003 0.000 3.017 861 D HA -0.106 4.533 4.640 -0.000 0.000 0.220 861 D C -0.185 176.114 176.300 -0.002 0.000 1.141 861 D CA 0.466 54.466 54.000 -0.001 0.000 0.848 861 D CB -0.338 40.467 40.800 0.009 0.000 1.102 861 D HN 0.183 nan 8.370 nan 0.000 0.427 862 R N 0.334 120.830 120.500 -0.008 0.000 3.220 862 R HA 0.196 4.535 4.340 -0.000 0.000 0.324 862 R C 1.303 177.593 176.300 -0.015 0.000 1.283 862 R CA -0.315 55.781 56.100 -0.007 0.000 1.387 862 R CB 0.708 31.008 30.300 -0.001 0.000 1.413 862 R HN 0.224 nan 8.270 nan 0.000 0.610 863 Q N 1.296 121.086 119.800 -0.016 0.000 2.112 863 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 863 Q C 1.129 177.121 176.000 -0.013 0.000 0.987 863 Q CA 2.321 58.113 55.803 -0.018 0.000 0.858 863 Q CB -0.056 28.673 28.738 -0.016 0.000 0.905 863 Q HN 0.420 nan 8.270 nan 0.000 0.420 864 D N -1.287 119.108 120.400 -0.008 0.000 2.472 864 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 864 D C 1.491 177.788 176.300 -0.006 0.000 1.023 864 D CA 2.726 56.724 54.000 -0.005 0.000 0.869 864 D CB -0.365 40.435 40.800 -0.001 0.000 0.997 864 D HN 0.214 nan 8.370 nan 0.000 0.463 865 V N 0.113 120.023 119.914 -0.008 0.000 2.719 865 V HA -0.019 4.101 4.120 -0.000 0.000 0.252 865 V C 2.386 178.471 176.094 -0.016 0.000 1.065 865 V CA 1.334 63.628 62.300 -0.010 0.000 1.086 865 V CB -0.610 31.207 31.823 -0.011 0.000 0.700 865 V HN 0.423 nan 8.190 nan 0.000 0.467 866 A N 0.307 123.114 122.820 -0.021 0.000 1.883 866 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 866 A C 2.163 179.736 177.584 -0.018 0.000 1.186 866 A CA 2.149 54.170 52.037 -0.026 0.000 0.624 866 A CB -0.429 18.552 19.000 -0.031 0.000 0.822 866 A HN 0.632 nan 8.150 nan 0.000 0.444 867 E N -0.750 119.442 120.200 -0.014 0.000 2.047 867 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 867 E C 2.077 178.674 176.600 -0.005 0.000 0.987 867 E CA 1.029 57.424 56.400 -0.009 0.000 0.799 867 E CB -0.228 29.468 29.700 -0.007 0.000 0.752 867 E HN 0.715 nan 8.360 nan 0.000 0.449 868 E N 0.595 120.793 120.200 -0.004 0.000 2.130 868 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 868 E C 2.108 178.708 176.600 0.000 0.000 0.998 868 E CA 1.023 57.423 56.400 -0.001 0.000 0.806 868 E CB 0.165 29.865 29.700 0.000 0.000 0.738 868 E HN 0.078 nan 8.360 nan 0.000 0.459 869 V N 0.726 120.637 119.914 -0.005 0.000 2.453 869 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 869 V C 2.336 178.430 176.094 -0.001 0.000 1.048 869 V CA 1.339 63.636 62.300 -0.003 0.000 1.049 869 V CB -0.371 31.445 31.823 -0.011 0.000 0.672 869 V HN 0.210 nan 8.190 nan 0.000 0.457 870 R N 0.100 120.598 120.500 -0.004 0.000 2.081 870 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 870 R C 2.463 178.764 176.300 0.002 0.000 1.131 870 R CA 1.452 57.550 56.100 -0.003 0.000 0.960 870 R CB -0.682 29.614 30.300 -0.006 0.000 0.856 870 R HN 0.526 nan 8.270 nan 0.000 0.436 871 A N 0.861 123.683 122.820 0.003 0.000 1.859 871 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 871 A C 2.321 179.911 177.584 0.011 0.000 1.209 871 A CA 2.111 54.151 52.037 0.006 0.000 0.639 871 A CB -1.110 17.893 19.000 0.006 0.000 0.835 871 A HN 0.222 nan 8.150 nan 0.000 0.450 872 V N 0.108 120.030 119.914 0.013 0.000 2.223 872 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 872 V C 2.301 178.409 176.094 0.024 0.000 1.045 872 V CA 2.182 64.494 62.300 0.020 0.000 1.000 872 V CB -0.521 31.316 31.823 0.024 0.000 0.635 872 V HN 0.610 nan 8.190 nan 0.000 0.445 873 L N 1.107 122.343 121.223 0.022 0.000 1.991 873 L HA -0.189 4.150 4.340 -0.000 0.000 0.221 873 L C 1.760 178.641 176.870 0.018 0.000 1.079 873 L CA 2.509 57.362 54.840 0.021 0.000 0.778 873 L CB -1.391 40.672 42.059 0.007 0.000 0.893 873 L HN 0.624 nan 8.230 nan 0.000 0.437 874 E N 0.693 120.899 120.200 0.011 0.000 2.168 874 E HA -0.064 4.286 4.350 -0.000 0.000 0.254 874 E C 0.463 177.072 176.600 0.016 0.000 1.228 874 E CA 0.185 56.590 56.400 0.010 0.000 0.956 874 E CB 0.167 29.870 29.700 0.005 0.000 1.031 874 E HN 0.620 nan 8.360 nan 0.000 0.441 875 L N 3.078 124.314 121.223 0.022 0.000 2.658 875 L HA 0.287 4.627 4.340 -0.000 0.000 0.222 875 L C 1.261 178.147 176.870 0.026 0.000 1.033 875 L CA 0.359 55.215 54.840 0.026 0.000 0.949 875 L CB 0.108 42.189 42.059 0.037 0.000 1.698 875 L HN 0.467 nan 8.230 nan 0.000 0.498 876 G N 0.000 108.818 108.800 0.030 0.000 5.446 876 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 876 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 876 G CA 0.000 45.117 45.100 0.028 0.000 0.502 876 G HN 0.000 nan 8.290 nan 0.000 0.925