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_H 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 0.000 176.300 176.300 -0.000 0.000 1.140 777 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 777 M CB 0.000 32.613 32.600 0.022 0.000 1.302 778 N N 0.821 119.514 118.700 -0.012 0.000 3.838 778 N HA 0.148 4.888 4.740 0.000 0.000 0.111 778 N C -2.553 172.899 175.510 -0.096 0.000 0.901 778 N CA -0.131 52.928 53.050 0.014 0.000 2.890 778 N CB 0.256 38.740 38.487 -0.006 0.000 1.389 778 N HN 0.257 nan 8.380 nan 0.000 0.789 779 L N 1.282 122.426 121.223 -0.132 0.000 2.333 779 L HA 0.888 5.228 4.340 0.000 0.000 0.280 779 L C 1.060 177.666 176.870 -0.440 0.000 1.004 779 L CA 0.205 54.904 54.840 -0.235 0.000 0.820 779 L CB 0.680 42.655 42.059 -0.140 0.000 1.247 779 L HN 0.508 nan 8.230 nan 0.000 0.416 780 G N 3.250 111.769 108.800 -0.468 0.000 2.733 780 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 780 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 780 G C -0.609 173.676 174.900 -1.024 0.000 1.373 780 G CA -0.370 44.382 45.100 -0.581 0.000 0.838 780 G HN 0.773 nan 8.290 nan 0.000 0.588 781 D N -0.010 120.060 120.400 -0.551 0.000 2.506 781 D HA 0.678 5.318 4.640 0.000 0.000 0.272 781 D C 1.437 177.762 176.300 0.042 0.000 1.214 781 D CA 0.124 53.952 54.000 -0.286 0.000 1.067 781 D CB 0.845 41.597 40.800 -0.080 0.000 1.117 781 D HN 1.216 nan 8.370 nan 0.000 0.578 782 A N -0.779 122.258 122.820 0.362 0.000 2.067 782 A HA -0.096 4.224 4.320 0.000 0.000 0.217 782 A C 1.912 179.593 177.584 0.163 0.000 1.156 782 A CA 1.453 53.709 52.037 0.365 0.000 0.683 782 A CB -0.750 18.388 19.000 0.229 0.000 0.808 782 A HN 0.633 nan 8.150 nan 0.000 0.455 783 E N 0.086 120.342 120.200 0.092 0.000 2.051 783 E HA -0.121 4.229 4.350 0.000 0.000 0.192 783 E C 1.948 178.573 176.600 0.042 0.000 0.991 783 E CA 2.267 58.697 56.400 0.050 0.000 0.799 783 E CB -0.350 29.366 29.700 0.025 0.000 0.748 783 E HN 0.491 nan 8.360 nan 0.000 0.449 784 T N -1.004 113.564 114.554 0.023 0.000 2.770 784 T HA 0.354 4.704 4.350 0.000 0.000 0.258 784 T C 0.767 175.491 174.700 0.039 0.000 1.039 784 T CA 0.879 62.984 62.100 0.010 0.000 1.143 784 T CB -0.081 68.766 68.868 -0.034 0.000 0.866 784 T HN 0.426 nan 8.240 nan 0.000 0.428 785 G N 0.054 108.897 108.800 0.072 0.000 2.339 785 G HA2 0.313 4.273 3.960 0.000 0.000 0.381 785 G HA3 0.313 4.273 3.960 0.000 0.000 0.381 785 G C -1.351 173.645 174.900 0.160 0.000 1.400 785 G CA -1.137 44.067 45.100 0.173 0.000 1.002 785 G HN 0.115 nan 8.290 nan 0.000 0.633 786 F N -0.964 118.984 119.950 -0.004 0.000 2.544 786 F HA 0.912 5.439 4.527 0.000 0.000 0.378 786 F C 0.837 176.633 175.800 -0.006 0.000 1.112 786 F CA -1.208 56.787 58.000 -0.008 0.000 1.115 786 F CB 1.433 40.425 39.000 -0.013 0.000 1.436 786 F HN 0.387 nan 8.300 nan 0.000 0.496 787 L N 1.041 122.371 121.223 0.179 0.000 2.620 787 L HA 0.236 4.576 4.340 0.000 0.000 0.261 787 L C -0.371 176.542 176.870 0.071 0.000 0.978 787 L CA -0.530 54.361 54.840 0.084 0.000 0.897 787 L CB 1.604 43.680 42.059 0.027 0.000 1.207 787 L HN 0.774 nan 8.230 nan 0.000 0.425 788 T N -1.461 113.135 114.554 0.070 0.000 2.715 788 T HA 0.150 4.500 4.350 0.000 0.000 0.320 788 T C 0.874 175.588 174.700 0.024 0.000 1.046 788 T CA -0.244 61.888 62.100 0.053 0.000 0.983 788 T CB 0.889 69.788 68.868 0.052 0.000 1.183 788 T HN 0.575 nan 8.240 nan 0.000 0.522 789 Q N -0.115 119.717 119.800 0.055 0.000 2.062 789 Q HA -0.035 4.305 4.340 0.000 0.000 0.196 789 Q C 2.820 178.909 176.000 0.148 0.000 0.967 789 Q CA 1.224 57.098 55.803 0.119 0.000 0.832 789 Q CB -0.455 28.419 28.738 0.226 0.000 0.899 789 Q HN 0.692 nan 8.270 nan 0.000 0.442 790 S N 1.295 117.056 115.700 0.103 0.000 2.407 790 S HA -0.197 4.273 4.470 0.000 0.000 0.235 790 S C 1.536 176.179 174.600 0.072 0.000 1.036 790 S CA 1.393 59.642 58.200 0.081 0.000 1.013 790 S CB -0.348 62.883 63.200 0.052 0.000 0.820 790 S HN 0.364 nan 8.310 nan 0.000 0.476 791 N N 0.404 119.139 118.700 0.058 0.000 2.048 791 N HA -0.034 4.706 4.740 0.000 0.000 0.193 791 N C 1.706 177.241 175.510 0.040 0.000 1.061 791 N CA 1.092 54.167 53.050 0.042 0.000 0.849 791 N CB -0.256 38.251 38.487 0.033 0.000 1.044 791 N HN 0.137 nan 8.380 nan 0.000 0.429 792 L N 1.657 122.887 121.223 0.012 0.000 2.127 792 L HA -0.090 4.250 4.340 0.000 0.000 0.211 792 L C 1.967 178.910 176.870 0.121 0.000 1.089 792 L CA 1.032 55.867 54.840 -0.008 0.000 0.757 792 L CB -0.519 41.416 42.059 -0.206 0.000 0.899 792 L HN 0.324 nan 8.230 nan 0.000 0.434 793 L N -1.353 120.000 121.223 0.216 0.000 2.127 793 L HA -0.186 4.154 4.340 0.000 0.000 0.211 793 L C 2.343 179.283 176.870 0.116 0.000 1.089 793 L CA 1.954 56.947 54.840 0.255 0.000 0.757 793 L CB -0.997 41.184 42.059 0.203 0.000 0.899 793 L HN 0.374 nan 8.230 nan 0.000 0.434 794 S N -1.055 114.692 115.700 0.079 0.000 2.388 794 S HA -0.063 4.407 4.470 0.000 0.000 0.223 794 S C 2.007 176.628 174.600 0.035 0.000 1.034 794 S CA 0.889 59.117 58.200 0.045 0.000 0.963 794 S CB -0.178 63.044 63.200 0.036 0.000 0.827 794 S HN 0.300 nan 8.310 nan 0.000 0.481 795 V N 2.593 122.527 119.914 0.032 0.000 2.439 795 V HA -0.276 3.844 4.120 0.000 0.000 0.253 795 V C 2.576 178.680 176.094 0.016 0.000 1.074 795 V CA 1.818 64.126 62.300 0.014 0.000 1.076 795 V CB -1.391 30.430 31.823 -0.004 0.000 0.664 795 V HN 0.545 nan 8.190 nan 0.000 0.461 796 A N 0.644 123.484 122.820 0.034 0.000 1.874 796 A HA 0.057 4.377 4.320 0.000 0.000 0.214 796 A C 2.432 180.024 177.584 0.014 0.000 1.189 796 A CA 1.490 53.541 52.037 0.022 0.000 0.615 796 A CB -1.181 17.845 19.000 0.043 0.000 0.830 796 A HN 0.518 nan 8.150 nan 0.000 0.443 797 G N -0.989 107.822 108.800 0.018 0.000 2.470 797 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 797 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 797 G C 1.612 176.523 174.900 0.020 0.000 1.121 797 G CA 1.054 46.162 45.100 0.013 0.000 0.766 797 G HN 0.456 nan 8.290 nan 0.000 0.553 798 R N -0.856 119.657 120.500 0.022 0.000 2.276 798 R HA 0.318 4.658 4.340 0.000 0.000 0.196 798 R C 0.657 176.976 176.300 0.031 0.000 0.961 798 R CA -0.073 56.041 56.100 0.022 0.000 1.024 798 R CB -0.111 30.199 30.300 0.017 0.000 0.940 798 R HN 0.251 nan 8.270 nan 0.000 0.480 799 L N -0.890 120.358 121.223 0.041 0.000 2.343 799 L HA 0.446 4.786 4.340 0.000 0.000 0.275 799 L C 0.927 177.853 176.870 0.093 0.000 1.056 799 L CA -0.499 54.382 54.840 0.070 0.000 0.804 799 L CB 1.768 43.879 42.059 0.086 0.000 1.203 799 L HN 0.195 nan 8.230 nan 0.000 0.440 800 G N 1.486 110.351 108.800 0.110 0.000 3.414 800 G HA2 0.288 4.248 3.960 0.000 0.000 0.196 800 G HA3 0.288 4.248 3.960 0.000 0.000 0.196 800 G C 0.435 175.433 174.900 0.163 0.000 1.486 800 G CA -0.466 44.704 45.100 0.115 0.000 0.811 800 G HN 0.458 nan 8.290 nan 0.000 0.704 801 L N 1.738 123.019 121.223 0.097 0.000 2.627 801 L HA 0.177 4.517 4.340 0.000 0.000 0.232 801 L C 0.981 177.850 176.870 -0.002 0.000 1.150 801 L CA 0.275 55.146 54.840 0.052 0.000 0.917 801 L CB 0.010 42.076 42.059 0.012 0.000 1.104 801 L HN 0.509 nan 8.230 nan 0.000 0.445 802 D N -2.470 117.966 120.400 0.059 0.000 2.395 802 D HA -0.138 4.502 4.640 0.000 0.000 0.213 802 D C 1.673 178.033 176.300 0.100 0.000 1.110 802 D CA -0.438 53.583 54.000 0.036 0.000 0.835 802 D CB -0.276 40.552 40.800 0.046 0.000 0.965 802 D HN 0.365 nan 8.370 nan 0.000 0.505 803 W N 2.743 124.055 121.300 0.020 0.000 2.302 803 W HA -0.065 4.595 4.660 0.000 0.000 0.320 803 W C -1.336 175.198 176.519 0.025 0.000 1.241 803 W CA 1.787 59.141 57.345 0.016 0.000 1.264 803 W CB -2.119 27.353 29.460 0.019 0.000 1.154 803 W HN 0.014 nan 8.180 nan 0.000 0.483 804 P HA -0.242 nan 4.420 nan 0.000 0.216 804 P C 2.043 179.352 177.300 0.014 0.000 1.157 804 P CA 3.627 66.550 63.100 -0.294 0.000 0.880 804 P CB -0.597 30.814 31.700 -0.481 0.000 0.791 805 A N -0.749 122.077 122.820 0.010 0.000 1.892 805 A HA -0.223 4.097 4.320 0.000 0.000 0.218 805 A C 2.294 179.967 177.584 0.149 0.000 1.188 805 A CA 2.341 54.421 52.037 0.072 0.000 0.631 805 A CB -1.810 17.235 19.000 0.074 0.000 0.822 805 A HN 0.036 nan 8.150 nan 0.000 0.447 806 V N -0.225 119.777 119.914 0.146 0.000 2.216 806 V HA -0.244 3.876 4.120 0.000 0.000 0.243 806 V C 3.006 179.156 176.094 0.092 0.000 1.044 806 V CA 2.070 64.439 62.300 0.116 0.000 0.995 806 V CB -1.530 30.334 31.823 0.068 0.000 0.633 806 V HN 0.632 nan 8.190 nan 0.000 0.446 807 A N -0.638 122.255 122.820 0.122 0.000 2.148 807 A HA -0.194 4.126 4.320 0.000 0.000 0.222 807 A C 2.188 179.828 177.584 0.093 0.000 1.161 807 A CA 1.845 53.938 52.037 0.093 0.000 0.662 807 A CB -0.626 18.511 19.000 0.227 0.000 0.799 807 A HN 0.542 nan 8.150 nan 0.000 0.466 808 L N -2.455 118.815 121.223 0.079 0.000 2.068 808 L HA -0.099 4.241 4.340 0.000 0.000 0.204 808 L C 2.376 179.224 176.870 -0.037 0.000 1.076 808 L CA 1.488 56.335 54.840 0.011 0.000 0.753 808 L CB -0.661 41.362 42.059 -0.059 0.000 0.910 808 L HN 0.484 nan 8.230 nan 0.000 0.439 809 H N -0.585 118.498 119.070 0.022 0.000 2.521 809 H HA -0.074 4.483 4.556 0.000 0.000 0.286 809 H C 2.182 177.514 175.328 0.007 0.000 1.034 809 H CA 0.728 56.783 56.048 0.011 0.000 1.278 809 H CB 0.226 29.985 29.762 -0.005 0.000 1.386 809 H HN 0.189 nan 8.280 nan 0.000 0.567 810 L N -1.213 120.061 121.223 0.084 0.000 2.313 810 L HA 0.019 4.359 4.340 0.000 0.000 0.214 810 L C 1.507 178.463 176.870 0.143 0.000 1.119 810 L CA 1.025 55.873 54.840 0.014 0.000 0.809 810 L CB 0.196 42.103 42.059 -0.253 0.000 0.933 810 L HN 0.627 nan 8.230 nan 0.000 0.449 811 G N -1.025 107.849 108.800 0.123 0.000 2.205 811 G HA2 -0.196 3.764 3.960 0.000 0.000 0.180 811 G HA3 -0.196 3.764 3.960 0.000 0.000 0.180 811 G C 0.135 175.120 174.900 0.141 0.000 1.004 811 G CA -0.098 45.085 45.100 0.139 0.000 0.670 811 G HN 0.026 nan 8.290 nan 0.000 0.496 812 V N 2.406 122.408 119.914 0.147 0.000 2.715 812 V HA 0.533 4.653 4.120 0.000 0.000 0.299 812 V C 1.302 177.473 176.094 0.128 0.000 1.054 812 V CA 0.309 62.702 62.300 0.154 0.000 1.077 812 V CB 1.497 33.427 31.823 0.179 0.000 0.972 812 V HN 0.958 nan 8.190 nan 0.000 0.484 813 S N 3.511 119.284 115.700 0.122 0.000 2.584 813 S HA 0.207 4.677 4.470 0.000 0.000 0.273 813 S C 0.663 175.346 174.600 0.138 0.000 1.311 813 S CA -0.335 57.936 58.200 0.119 0.000 1.034 813 S CB 0.505 63.763 63.200 0.096 0.000 0.939 813 S HN 0.652 nan 8.310 nan 0.000 0.513 814 Y N 2.732 123.049 120.300 0.028 0.000 2.256 814 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 814 Y C 2.570 178.489 175.900 0.031 0.000 1.155 814 Y CA 1.896 60.007 58.100 0.018 0.000 1.203 814 Y CB -0.248 38.208 38.460 -0.006 0.000 0.980 814 Y HN 0.748 nan 8.280 nan 0.000 0.530 815 R N 0.706 121.223 120.500 0.028 0.000 2.091 815 R HA -0.153 4.187 4.340 0.000 0.000 0.238 815 R C 1.793 178.061 176.300 -0.053 0.000 1.136 815 R CA 1.852 57.929 56.100 -0.038 0.000 0.959 815 R CB -0.290 30.028 30.300 0.029 0.000 0.856 815 R HN 0.394 nan 8.270 nan 0.000 0.437 816 E N -0.055 120.153 120.200 0.012 0.000 2.170 816 E HA -0.038 4.312 4.350 0.000 0.000 0.191 816 E C 2.055 178.705 176.600 0.083 0.000 0.981 816 E CA 0.612 57.046 56.400 0.058 0.000 0.830 816 E CB 0.057 29.820 29.700 0.106 0.000 0.775 816 E HN 0.130 nan 8.360 nan 0.000 0.470 817 V N 1.551 121.501 119.914 0.059 0.000 2.287 817 V HA -0.285 3.836 4.120 0.000 0.000 0.248 817 V C 2.671 178.797 176.094 0.054 0.000 1.053 817 V CA 2.149 64.528 62.300 0.132 0.000 1.027 817 V CB -0.669 31.183 31.823 0.050 0.000 0.646 817 V HN 0.276 nan 8.190 nan 0.000 0.447 818 Q N 0.343 120.042 119.800 -0.170 0.000 2.084 818 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 818 Q C 2.538 178.526 176.000 -0.019 0.000 0.978 818 Q CA 1.749 57.445 55.803 -0.178 0.000 0.844 818 Q CB -0.209 28.319 28.738 -0.350 0.000 0.898 818 Q HN 0.541 nan 8.270 nan 0.000 0.426 819 R N 0.246 120.744 120.500 -0.002 0.000 2.127 819 R HA -0.143 4.197 4.340 0.000 0.000 0.238 819 R C 2.060 178.402 176.300 0.070 0.000 1.134 819 R CA 1.449 57.568 56.100 0.032 0.000 0.975 819 R CB -0.195 30.123 30.300 0.030 0.000 0.865 819 R HN 0.403 nan 8.270 nan 0.000 0.447 820 I N -0.473 120.174 120.570 0.128 0.000 2.235 820 I HA -0.175 3.995 4.170 0.000 0.000 0.241 820 I C 2.709 179.003 176.117 0.294 0.000 1.085 820 I CA 0.698 62.107 61.300 0.181 0.000 1.378 820 I CB -0.450 37.716 38.000 0.277 0.000 1.076 820 I HN 0.114 nan 8.210 nan 0.000 0.415 821 R N 0.232 120.960 120.500 0.381 0.000 2.154 821 R HA -0.288 4.052 4.340 0.000 0.000 0.248 821 R C 2.394 178.825 176.300 0.217 0.000 1.155 821 R CA 2.037 58.363 56.100 0.377 0.000 0.979 821 R CB -0.343 30.045 30.300 0.147 0.000 0.869 821 R HN 0.434 nan 8.270 nan 0.000 0.452 822 H N -0.078 119.016 119.070 0.041 0.000 2.343 822 H HA 0.008 4.564 4.556 0.000 0.000 0.303 822 H C 1.760 177.010 175.328 -0.131 0.000 1.068 822 H CA 1.718 57.743 56.048 -0.038 0.000 1.359 822 H CB 0.021 29.746 29.762 -0.063 0.000 1.402 822 H HN 0.235 nan 8.280 nan 0.000 0.515 823 E N -0.900 119.103 120.200 -0.329 0.000 2.333 823 E HA -0.137 4.213 4.350 0.000 0.000 0.198 823 E C -0.114 175.848 176.600 -1.065 0.000 1.007 823 E CA 0.874 56.822 56.400 -0.754 0.000 0.845 823 E CB 0.101 29.222 29.700 -0.965 0.000 0.766 823 E HN 0.544 nan 8.360 nan 0.000 0.507 824 F N -0.518 119.359 119.950 -0.120 0.000 2.811 824 F HA 0.254 4.781 4.527 0.000 0.000 0.342 824 F C 1.214 176.991 175.800 -0.038 0.000 1.203 824 F CA -0.634 57.316 58.000 -0.083 0.000 1.173 824 F CB 0.347 39.300 39.000 -0.079 0.000 1.094 824 F HN -0.117 nan 8.300 nan 0.000 0.510 825 R N 0.156 120.668 120.500 0.020 0.000 2.316 825 R HA -0.219 4.121 4.340 0.000 0.000 0.257 825 R C 0.083 176.417 176.300 0.058 0.000 1.198 825 R CA 2.134 58.257 56.100 0.039 0.000 1.026 825 R CB -0.854 29.418 30.300 -0.047 0.000 0.872 825 R HN 0.297 nan 8.270 nan 0.000 0.482 826 D N -0.476 119.956 120.400 0.054 0.000 2.501 826 D HA 0.082 4.722 4.640 0.000 0.000 0.226 826 D C -0.543 175.798 176.300 0.068 0.000 1.198 826 D CA -0.348 53.681 54.000 0.049 0.000 0.830 826 D CB 0.373 41.186 40.800 0.022 0.000 1.014 826 D HN 0.204 nan 8.370 nan 0.000 0.496 827 D N 0.768 121.230 120.400 0.103 0.000 2.445 827 D HA -0.006 4.634 4.640 0.000 0.000 0.236 827 D C 0.712 177.058 176.300 0.075 0.000 1.315 827 D CA -0.564 53.482 54.000 0.077 0.000 0.924 827 D CB 0.769 41.614 40.800 0.074 0.000 1.447 827 D HN -0.094 nan 8.370 nan 0.000 0.532 828 L N 3.136 124.412 121.223 0.089 0.000 2.042 828 L HA -0.072 4.268 4.340 0.000 0.000 0.210 828 L C 1.426 178.302 176.870 0.010 0.000 1.076 828 L CA 2.036 56.955 54.840 0.132 0.000 0.749 828 L CB -0.378 41.769 42.059 0.147 0.000 0.893 828 L HN 0.397 nan 8.230 nan 0.000 0.432 829 D N -0.328 120.051 120.400 -0.035 0.000 2.137 829 D HA -0.278 4.362 4.640 0.000 0.000 0.193 829 D C 1.953 178.114 176.300 -0.233 0.000 0.993 829 D CA 1.816 55.753 54.000 -0.106 0.000 0.846 829 D CB -0.127 40.622 40.800 -0.086 0.000 0.990 829 D HN 0.397 nan 8.370 nan 0.000 0.448 830 E N 0.911 120.943 120.200 -0.280 0.000 2.284 830 E HA -0.219 4.131 4.350 0.000 0.000 0.200 830 E C 2.022 178.172 176.600 -0.749 0.000 1.008 830 E CA 1.192 57.282 56.400 -0.517 0.000 0.829 830 E CB -0.131 29.224 29.700 -0.574 0.000 0.744 830 E HN 0.327 nan 8.360 nan 0.000 0.491 831 Q N -0.564 118.915 119.800 -0.535 0.000 2.050 831 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 831 Q C 2.251 177.716 176.000 -0.892 0.000 0.980 831 Q CA 1.774 57.221 55.803 -0.593 0.000 0.840 831 Q CB -0.108 28.410 28.738 -0.368 0.000 0.898 831 Q HN 0.431 nan 8.270 nan 0.000 0.424 832 I N 0.149 120.240 120.570 -0.799 0.000 2.286 832 I HA -0.247 3.923 4.170 0.000 0.000 0.245 832 I C 2.326 178.225 176.117 -0.364 0.000 1.104 832 I CA 0.885 61.767 61.300 -0.696 0.000 1.397 832 I CB -0.314 37.468 38.000 -0.363 0.000 1.072 832 I HN 0.150 nan 8.210 nan 0.000 0.417 833 R N -0.037 120.289 120.500 -0.290 0.000 2.082 833 R HA -0.223 4.117 4.340 0.000 0.000 0.234 833 R C 2.448 178.679 176.300 -0.116 0.000 1.136 833 R CA 1.664 57.652 56.100 -0.187 0.000 0.935 833 R CB -1.108 28.979 30.300 -0.355 0.000 0.842 833 R HN 0.438 nan 8.270 nan 0.000 0.430 834 H N 0.959 119.820 119.070 -0.348 0.000 2.394 834 H HA -0.156 4.400 4.556 0.000 0.000 0.297 834 H C 1.988 177.272 175.328 -0.073 0.000 1.113 834 H CA 1.773 57.688 56.048 -0.222 0.000 1.277 834 H CB -0.027 29.514 29.762 -0.369 0.000 1.370 834 H HN 0.103 nan 8.280 nan 0.000 0.506 835 M N 0.091 119.691 119.600 0.000 0.000 2.066 835 M HA -0.168 4.312 4.480 0.000 0.000 0.259 835 M C 2.178 178.529 176.300 0.086 0.000 1.074 835 M CA 1.192 56.500 55.300 0.013 0.000 1.114 835 M CB -0.727 31.687 32.600 -0.309 0.000 1.306 835 M HN 0.270 nan 8.290 nan 0.000 0.411 836 L N 0.289 121.545 121.223 0.054 0.000 1.970 836 L HA -0.177 4.163 4.340 0.000 0.000 0.212 836 L C 2.367 179.394 176.870 0.261 0.000 1.071 836 L CA 1.955 56.876 54.840 0.136 0.000 0.751 836 L CB -1.755 40.360 42.059 0.094 0.000 0.889 836 L HN 0.224 nan 8.230 nan 0.000 0.432 837 F N -0.428 119.536 119.950 0.023 0.000 2.202 837 F HA -0.181 4.346 4.527 0.000 0.000 0.301 837 F C 2.660 178.449 175.800 -0.019 0.000 1.082 837 F CA 1.355 59.356 58.000 0.002 0.000 1.313 837 F CB -0.959 37.997 39.000 -0.074 0.000 1.024 837 F HN 0.019 nan 8.300 nan 0.000 0.495 838 S N -1.825 113.935 115.700 0.101 0.000 2.481 838 S HA -0.188 4.282 4.470 0.000 0.000 0.231 838 S C 1.537 176.201 174.600 0.107 0.000 0.996 838 S CA 0.699 58.908 58.200 0.016 0.000 0.942 838 S CB -0.490 62.662 63.200 -0.080 0.000 0.768 838 S HN 0.669 nan 8.310 nan 0.000 0.520 839 W N 1.698 122.986 121.300 -0.021 0.000 2.812 839 W HA 0.345 5.005 4.660 0.000 0.000 0.263 839 W C 1.956 178.444 176.519 -0.051 0.000 1.284 839 W CA 0.360 57.695 57.345 -0.016 0.000 1.430 839 W CB -0.235 29.225 29.460 -0.000 0.000 1.088 839 W HN 0.167 nan 8.180 nan 0.000 0.623 840 A N 0.436 123.237 122.820 -0.031 0.000 1.970 840 A HA -0.098 4.222 4.320 0.000 0.000 0.216 840 A C 1.908 179.305 177.584 -0.312 0.000 1.170 840 A CA 1.446 53.310 52.037 -0.289 0.000 0.645 840 A CB -0.448 18.440 19.000 -0.187 0.000 0.816 840 A HN 0.298 nan 8.150 nan 0.000 0.447 841 E N 0.516 120.606 120.200 -0.183 0.000 2.006 841 E HA -0.158 4.192 4.350 0.000 0.000 0.192 841 E C 1.909 178.392 176.600 -0.194 0.000 0.993 841 E CA 1.024 57.339 56.400 -0.141 0.000 0.808 841 E CB -0.464 29.194 29.700 -0.070 0.000 0.764 841 E HN 0.576 nan 8.360 nan 0.000 0.449 842 R N 0.682 121.061 120.500 -0.201 0.000 2.417 842 R HA -0.145 4.195 4.340 0.000 0.000 0.220 842 R C 1.691 177.803 176.300 -0.314 0.000 1.128 842 R CA 0.707 56.684 56.100 -0.206 0.000 1.048 842 R CB -0.064 30.144 30.300 -0.152 0.000 0.835 842 R HN 0.056 nan 8.270 nan 0.000 0.483 843 Q N -0.841 118.689 119.800 -0.450 0.000 2.246 843 Q HA 0.283 4.623 4.340 0.000 0.000 0.222 843 Q C 1.551 177.353 176.000 -0.329 0.000 0.851 843 Q CA 0.444 55.947 55.803 -0.501 0.000 0.945 843 Q CB 0.540 28.720 28.738 -0.930 0.000 1.122 843 Q HN 0.240 nan 8.270 nan 0.000 0.508 844 A N -0.244 122.424 122.820 -0.252 0.000 2.000 844 A HA -0.301 4.019 4.320 0.000 0.000 0.235 844 A C 1.516 179.012 177.584 -0.147 0.000 1.669 844 A CA 2.381 54.316 52.037 -0.170 0.000 0.728 844 A CB -1.037 17.892 19.000 -0.118 0.000 0.836 844 A HN 0.504 nan 8.150 nan 0.000 0.534 845 G N -4.076 104.638 108.800 -0.143 0.000 2.887 845 G HA2 0.445 4.405 3.960 0.000 0.000 0.210 845 G HA3 0.445 4.405 3.960 0.000 0.000 0.210 845 G C -0.462 174.357 174.900 -0.134 0.000 1.964 845 G CA 0.474 45.503 45.100 -0.119 0.000 0.738 845 G HN 0.665 nan 8.290 nan 0.000 0.790 846 Q N -0.356 119.381 119.800 -0.106 0.000 2.069 846 Q HA -0.148 4.192 4.340 0.000 0.000 0.056 846 Q C -1.934 174.013 176.000 -0.088 0.000 1.379 846 Q CA 0.922 56.669 55.803 -0.094 0.000 0.204 846 Q CB -1.673 26.997 28.738 -0.114 0.000 4.410 846 Q HN 0.501 nan 8.270 nan 0.000 0.306 847 P HA 0.005 nan 4.420 nan 0.000 0.224 847 P C 0.533 177.794 177.300 -0.065 0.000 1.190 847 P CA 1.180 64.247 63.100 -0.056 0.000 0.644 847 P CB -0.142 31.539 31.700 -0.032 0.000 0.895 848 G N -0.543 108.235 108.800 -0.037 0.000 3.197 848 G HA2 0.249 4.209 3.960 0.000 0.000 0.257 848 G HA3 0.249 4.209 3.960 0.000 0.000 0.257 848 G C 1.244 176.145 174.900 0.002 0.000 0.835 848 G CA 0.430 45.516 45.100 -0.024 0.000 2.001 848 G HN 0.511 nan 8.290 nan 0.000 0.625 849 A N 0.628 123.426 122.820 -0.037 0.000 1.865 849 A HA -0.085 4.235 4.320 0.000 0.000 0.217 849 A C 2.518 180.186 177.584 0.141 0.000 1.191 849 A CA 1.872 53.902 52.037 -0.012 0.000 0.623 849 A CB -0.390 18.504 19.000 -0.177 0.000 0.826 849 A HN 0.442 nan 8.150 nan 0.000 0.444 850 V N -0.075 119.873 119.914 0.058 0.000 2.490 850 V HA -0.157 3.963 4.120 0.000 0.000 0.250 850 V C 2.758 178.896 176.094 0.074 0.000 1.061 850 V CA 1.792 64.143 62.300 0.086 0.000 1.064 850 V CB -1.442 30.381 31.823 0.001 0.000 0.670 850 V HN 0.638 nan 8.190 nan 0.000 0.461 851 G N -0.459 108.369 108.800 0.046 0.000 2.418 851 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 851 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 851 G C 1.629 176.560 174.900 0.051 0.000 1.158 851 G CA 0.799 45.920 45.100 0.035 0.000 0.771 851 G HN 0.440 nan 8.290 nan 0.000 0.545 852 L N -0.183 121.098 121.223 0.097 0.000 1.994 852 L HA -0.002 4.338 4.340 0.000 0.000 0.208 852 L C 2.779 179.687 176.870 0.064 0.000 1.071 852 L CA 0.847 55.755 54.840 0.113 0.000 0.745 852 L CB -0.295 41.890 42.059 0.210 0.000 0.892 852 L HN 0.240 nan 8.230 nan 0.000 0.431 853 L N -0.756 120.509 121.223 0.071 0.000 2.013 853 L HA -0.284 4.056 4.340 0.000 0.000 0.212 853 L C 2.484 179.305 176.870 -0.081 0.000 1.073 853 L CA 1.456 56.224 54.840 -0.118 0.000 0.753 853 L CB -0.149 41.837 42.059 -0.121 0.000 0.890 853 L HN 0.040 nan 8.230 nan 0.000 0.432 854 V N -0.300 119.597 119.914 -0.027 0.000 2.392 854 V HA -0.339 3.782 4.120 0.000 0.000 0.249 854 V C 2.498 178.568 176.094 -0.039 0.000 1.059 854 V CA 2.095 64.377 62.300 -0.030 0.000 1.051 854 V CB -0.533 31.284 31.823 -0.010 0.000 0.658 854 V HN 0.588 nan 8.190 nan 0.000 0.455 855 Q N -0.563 119.220 119.800 -0.028 0.000 2.050 855 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 855 Q C 2.335 178.290 176.000 -0.076 0.000 0.980 855 Q CA 1.936 57.716 55.803 -0.038 0.000 0.840 855 Q CB -0.203 28.529 28.738 -0.009 0.000 0.898 855 Q HN 0.649 nan 8.270 nan 0.000 0.424 856 A N 1.148 123.927 122.820 -0.069 0.000 1.851 856 A HA -0.203 4.117 4.320 0.000 0.000 0.216 856 A C 2.132 179.645 177.584 -0.118 0.000 1.195 856 A CA 1.425 53.411 52.037 -0.085 0.000 0.622 856 A CB -1.060 17.900 19.000 -0.067 0.000 0.831 856 A HN 0.441 nan 8.150 nan 0.000 0.444 857 L N -0.717 120.451 121.223 -0.093 0.000 2.103 857 L HA -0.314 4.026 4.340 0.000 0.000 0.215 857 L C 2.648 179.471 176.870 -0.078 0.000 1.080 857 L CA 2.081 56.878 54.840 -0.072 0.000 0.764 857 L CB -0.666 41.357 42.059 -0.060 0.000 0.890 857 L HN 0.541 nan 8.230 nan 0.000 0.435 858 E N -0.707 119.439 120.200 -0.090 0.000 2.046 858 E HA -0.250 4.101 4.350 0.000 0.000 0.190 858 E C 2.178 178.696 176.600 -0.138 0.000 0.982 858 E CA 0.793 57.140 56.400 -0.088 0.000 0.800 858 E CB -0.027 29.629 29.700 -0.072 0.000 0.756 858 E HN 0.321 nan 8.360 nan 0.000 0.449 859 Q N 0.321 119.982 119.800 -0.231 0.000 2.364 859 Q HA -0.008 4.332 4.340 0.000 0.000 0.209 859 Q C 0.784 176.499 176.000 -0.475 0.000 0.977 859 Q CA 0.819 56.355 55.803 -0.445 0.000 0.885 859 Q CB 0.229 28.526 28.738 -0.736 0.000 0.941 859 Q HN -0.055 nan 8.270 nan 0.000 0.464 860 S N 0.855 116.412 115.700 -0.239 0.000 2.526 860 S HA 0.055 4.525 4.470 0.000 0.000 0.247 860 S C -0.579 174.002 174.600 -0.031 0.000 1.076 860 S CA -0.174 57.993 58.200 -0.055 0.000 1.105 860 S CB 0.033 63.246 63.200 0.023 0.000 0.793 860 S HN 0.357 nan 8.310 nan 0.000 0.458 861 D N 2.237 122.605 120.400 -0.053 0.000 2.702 861 D HA -0.143 4.497 4.640 0.000 0.000 0.233 861 D C -0.358 175.930 176.300 -0.019 0.000 1.164 861 D CA 0.568 54.550 54.000 -0.030 0.000 0.638 861 D CB -0.177 40.617 40.800 -0.010 0.000 1.041 861 D HN 0.325 nan 8.370 nan 0.000 0.422 862 R N 0.657 121.141 120.500 -0.027 0.000 2.782 862 R HA 0.076 4.416 4.340 0.000 0.000 0.293 862 R C 1.183 177.470 176.300 -0.022 0.000 1.333 862 R CA -0.413 55.676 56.100 -0.017 0.000 1.479 862 R CB 0.567 30.861 30.300 -0.011 0.000 1.306 862 R HN 0.145 nan 8.270 nan 0.000 0.654 863 Q N 1.141 120.927 119.800 -0.022 0.000 2.308 863 Q HA -0.211 4.129 4.340 0.000 0.000 0.209 863 Q C 1.152 177.144 176.000 -0.014 0.000 0.985 863 Q CA 2.129 57.920 55.803 -0.020 0.000 0.881 863 Q CB -0.012 28.716 28.738 -0.017 0.000 0.917 863 Q HN 0.426 nan 8.270 nan 0.000 0.443 864 D N -1.339 119.055 120.400 -0.010 0.000 2.156 864 D HA -0.183 4.457 4.640 0.000 0.000 0.190 864 D C 1.240 177.537 176.300 -0.005 0.000 0.998 864 D CA 2.336 56.333 54.000 -0.005 0.000 0.842 864 D CB -0.098 40.701 40.800 -0.001 0.000 0.974 864 D HN 0.187 nan 8.370 nan 0.000 0.447 865 V N 0.337 120.247 119.914 -0.006 0.000 3.623 865 V HA 0.195 4.315 4.120 0.000 0.000 0.271 865 V C 2.101 178.187 176.094 -0.013 0.000 1.248 865 V CA 0.846 63.142 62.300 -0.007 0.000 1.156 865 V CB -0.257 31.562 31.823 -0.006 0.000 0.870 865 V HN 0.381 nan 8.190 nan 0.000 0.453 866 A N 0.689 123.498 122.820 -0.017 0.000 1.872 866 A HA -0.156 4.164 4.320 0.000 0.000 0.214 866 A C 2.179 179.756 177.584 -0.012 0.000 1.187 866 A CA 1.522 53.546 52.037 -0.021 0.000 0.614 866 A CB -0.260 18.724 19.000 -0.026 0.000 0.826 866 A HN 0.571 nan 8.150 nan 0.000 0.442 867 E N -0.402 119.793 120.200 -0.009 0.000 2.072 867 E HA -0.205 4.145 4.350 0.000 0.000 0.191 867 E C 2.057 178.657 176.600 0.000 0.000 0.985 867 E CA 1.086 57.484 56.400 -0.004 0.000 0.801 867 E CB -0.210 29.488 29.700 -0.003 0.000 0.750 867 E HN 0.758 nan 8.360 nan 0.000 0.452 868 E N 1.105 121.306 120.200 0.001 0.000 2.051 868 E HA -0.183 4.167 4.350 0.000 0.000 0.192 868 E C 2.234 178.838 176.600 0.007 0.000 0.991 868 E CA 1.140 57.543 56.400 0.005 0.000 0.799 868 E CB 0.130 29.833 29.700 0.006 0.000 0.748 868 E HN 0.070 nan 8.360 nan 0.000 0.449 869 V N 1.523 121.439 119.914 0.003 0.000 2.287 869 V HA -0.284 3.836 4.120 0.000 0.000 0.248 869 V C 2.581 178.681 176.094 0.010 0.000 1.053 869 V CA 2.131 64.434 62.300 0.006 0.000 1.027 869 V CB -0.571 31.250 31.823 -0.002 0.000 0.646 869 V HN 0.274 nan 8.190 nan 0.000 0.447 870 R N -0.213 120.290 120.500 0.006 0.000 2.081 870 R HA -0.135 4.206 4.340 0.000 0.000 0.235 870 R C 2.379 178.686 176.300 0.013 0.000 1.131 870 R CA 1.402 57.507 56.100 0.009 0.000 0.960 870 R CB -0.702 29.601 30.300 0.004 0.000 0.856 870 R HN 0.556 nan 8.270 nan 0.000 0.436 871 A N 1.018 123.844 122.820 0.011 0.000 1.862 871 A HA -0.221 4.099 4.320 0.000 0.000 0.214 871 A C 2.161 179.755 177.584 0.018 0.000 1.228 871 A CA 1.893 53.938 52.037 0.012 0.000 0.665 871 A CB -1.317 17.689 19.000 0.010 0.000 0.845 871 A HN 0.198 nan 8.150 nan 0.000 0.459 872 V N 0.007 119.932 119.914 0.019 0.000 2.592 872 V HA -0.214 3.906 4.120 0.000 0.000 0.262 872 V C 2.025 178.140 176.094 0.034 0.000 1.108 872 V CA 2.040 64.355 62.300 0.025 0.000 1.121 872 V CB -0.455 31.384 31.823 0.027 0.000 0.689 872 V HN 0.550 nan 8.190 nan 0.000 0.479 873 L N 0.135 121.378 121.223 0.033 0.000 2.610 873 L HA 0.107 4.447 4.340 0.000 0.000 0.232 873 L C 0.927 177.822 176.870 0.042 0.000 1.149 873 L CA 0.940 55.805 54.840 0.042 0.000 0.872 873 L CB -0.570 41.508 42.059 0.030 0.000 0.992 873 L HN 0.466 nan 8.230 nan 0.000 0.447 874 E N 1.603 121.822 120.200 0.033 0.000 1.932 874 E HA 0.185 4.535 4.350 0.000 0.000 0.275 874 E C -0.505 176.114 176.600 0.031 0.000 1.159 874 E CA -0.001 56.416 56.400 0.029 0.000 0.905 874 E CB 0.711 30.423 29.700 0.020 0.000 1.059 874 E HN 0.063 nan 8.360 nan 0.000 0.400 875 L N 1.915 123.162 121.223 0.040 0.000 3.903 875 L HA 0.284 4.624 4.340 0.000 0.000 0.233 875 L C -0.877 176.026 176.870 0.055 0.000 1.018 875 L CA 0.067 54.930 54.840 0.038 0.000 1.388 875 L CB 0.687 42.767 42.059 0.034 0.000 1.891 875 L HN 0.605 nan 8.230 nan 0.000 0.720 876 G N 0.000 108.826 108.800 0.043 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 45.132 45.100 0.052 0.000 0.502 876 G HN 0.000 nan 8.290 nan 0.000 0.925