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 3g98_1_A DATA FIRST_RESID 757 DATA SEQUENCE MKEENVGDFT LHYGVFEEVE PEELRNLADM LRQRTKKDVV FIASRKGDKI DATA SEQUENCE NFVIGVSKEI SDKVNAKEVI REVGKVLKGG GGGRADLAQG GGKAPDKFPE DATA SEQUENCE AVKLLKEILS G 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 757 M HA 0.000 nan 4.480 nan 0.000 0.227 757 M C 0.000 176.173 176.300 -0.211 0.000 1.140 757 M CA 0.000 55.160 55.300 -0.234 0.000 0.988 757 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 758 K N 0.729 120.878 120.400 -0.417 0.000 2.185 758 K HA 0.714 5.033 4.320 -0.001 0.000 0.240 758 K C -1.370 175.072 176.600 -0.263 0.000 0.983 758 K CA -0.526 55.516 56.287 -0.408 0.000 0.873 758 K CB 1.779 33.868 32.500 -0.684 0.000 1.118 758 K HN 0.674 nan 8.250 nan 0.000 0.441 759 E N 1.077 121.210 120.200 -0.112 0.000 2.256 759 E HA 0.283 4.633 4.350 -0.001 0.000 0.268 759 E C -1.573 175.015 176.600 -0.020 0.000 0.877 759 E CA -0.472 55.887 56.400 -0.068 0.000 0.757 759 E CB 1.446 31.150 29.700 0.006 0.000 1.183 759 E HN 0.542 nan 8.360 nan 0.000 0.418 760 E N 4.009 124.209 120.200 -0.001 0.000 2.291 760 E HA 0.244 4.593 4.350 -0.001 0.000 0.276 760 E C -1.295 175.320 176.600 0.024 0.000 0.896 760 E CA -0.858 55.573 56.400 0.050 0.000 0.774 760 E CB 0.994 30.783 29.700 0.148 0.000 1.227 760 E HN 0.461 nan 8.360 nan 0.000 0.413 761 N N 2.282 120.993 118.700 0.018 0.000 2.497 761 N HA 0.225 4.965 4.740 -0.001 0.000 0.271 761 N C -1.015 174.519 175.510 0.041 0.000 1.142 761 N CA 0.071 53.136 53.050 0.024 0.000 0.965 761 N CB 1.565 40.057 38.487 0.009 0.000 1.077 761 N HN 0.191 nan 8.380 nan 0.000 0.462 762 V N 1.300 121.258 119.914 0.074 0.000 2.447 762 V HA 0.545 4.664 4.120 -0.001 0.000 0.292 762 V C 0.954 177.109 176.094 0.101 0.000 1.021 762 V CA -0.355 61.998 62.300 0.087 0.000 0.850 762 V CB 0.776 32.663 31.823 0.107 0.000 1.005 762 V HN 0.960 nan 8.190 nan 0.000 0.426 763 G N 4.822 113.631 108.800 0.014 0.000 2.611 763 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.301 763 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.301 763 G C 0.430 175.192 174.900 -0.231 0.000 1.233 763 G CA 0.906 45.956 45.100 -0.083 0.000 0.993 763 G HN 0.805 nan 8.290 nan 0.000 0.553 764 D N 0.656 120.704 120.400 -0.587 0.000 2.336 764 D HA 0.458 5.097 4.640 -0.001 0.000 0.228 764 D C 0.361 176.234 176.300 -0.711 0.000 1.120 764 D CA -0.059 53.558 54.000 -0.639 0.000 0.839 764 D CB -0.190 40.206 40.800 -0.674 0.000 0.932 764 D HN 0.279 nan 8.370 nan 0.000 0.509 765 F N -1.089 118.863 119.950 0.004 0.000 2.598 765 F HA 0.475 5.001 4.527 -0.002 0.000 0.327 765 F C 0.585 176.384 175.800 -0.002 0.000 1.057 765 F CA -1.166 56.839 58.000 0.010 0.000 0.957 765 F CB 1.746 40.753 39.000 0.012 0.000 1.278 765 F HN -0.434 nan 8.300 nan 0.000 0.484 766 T N 3.089 117.760 114.554 0.194 0.000 2.772 766 T HA 0.413 4.763 4.350 -0.001 0.000 0.288 766 T C -1.012 173.661 174.700 -0.045 0.000 0.994 766 T CA -0.368 61.752 62.100 0.033 0.000 0.951 766 T CB 0.853 69.724 68.868 0.005 0.000 0.933 766 T HN 0.342 nan 8.240 nan 0.000 0.447 767 L N 5.448 126.635 121.223 -0.060 0.000 2.276 767 L HA 0.393 4.732 4.340 -0.001 0.000 0.286 767 L C -0.517 176.300 176.870 -0.089 0.000 1.061 767 L CA -0.176 54.675 54.840 0.019 0.000 0.807 767 L CB 0.205 42.342 42.059 0.130 0.000 1.177 767 L HN 0.605 nan 8.230 nan 0.000 0.429 768 H N 6.125 125.342 119.070 0.246 0.000 2.511 768 H HA 0.443 4.999 4.556 -0.000 0.000 0.328 768 H C -1.286 174.221 175.328 0.298 0.000 1.044 768 H CA -0.256 55.908 56.048 0.194 0.000 1.212 768 H CB 1.166 31.009 29.762 0.134 0.000 1.428 768 H HN 0.695 nan 8.280 nan 0.000 0.483 769 Y N 0.142 120.575 120.300 0.223 0.000 2.571 769 Y HA 0.691 5.240 4.550 -0.001 0.000 0.341 769 Y C -0.571 175.407 175.900 0.130 0.000 1.076 769 Y CA -1.118 57.108 58.100 0.210 0.000 1.029 769 Y CB 1.698 40.294 38.460 0.227 0.000 1.308 769 Y HN 0.830 nan 8.280 nan 0.000 0.461 770 G N 0.485 109.403 108.800 0.198 0.000 2.377 770 G HA2 0.458 4.417 3.960 -0.001 0.000 0.297 770 G HA3 0.458 4.417 3.960 -0.001 0.000 0.297 770 G C -2.561 171.931 174.900 -0.681 0.000 1.547 770 G CA -0.352 44.611 45.100 -0.229 0.000 0.833 770 G HN 1.281 nan 8.290 nan 0.000 0.583 771 V N 0.676 119.999 119.914 -0.986 0.000 2.540 771 V HA 0.896 5.015 4.120 -0.001 0.000 0.302 771 V C -1.134 174.520 176.094 -0.733 0.000 1.035 771 V CA -0.945 60.761 62.300 -0.989 0.000 0.873 771 V CB 1.026 32.098 31.823 -1.252 0.000 0.992 771 V HN 0.606 nan 8.190 nan 0.000 0.428 772 F N 3.603 123.404 119.950 -0.249 0.000 2.523 772 F HA 0.655 5.183 4.527 0.000 0.000 0.329 772 F C 0.499 176.228 175.800 -0.118 0.000 1.061 772 F CA -0.750 57.161 58.000 -0.147 0.000 0.967 772 F CB 1.469 40.404 39.000 -0.108 0.000 1.218 772 F HN 0.379 nan 8.300 nan 0.000 0.480 773 E N 1.334 121.600 120.200 0.110 0.000 2.216 773 E HA 0.178 4.528 4.350 -0.001 0.000 0.279 773 E C -0.160 176.471 176.600 0.053 0.000 0.997 773 E CA -0.165 56.264 56.400 0.048 0.000 0.817 773 E CB 1.162 30.875 29.700 0.022 0.000 1.096 773 E HN 0.570 nan 8.360 nan 0.000 0.393 774 E N -0.790 119.428 120.200 0.029 0.000 3.286 774 E HA -0.156 4.194 4.350 -0.001 0.000 0.292 774 E C -0.237 176.362 176.600 -0.003 0.000 0.928 774 E CA 0.386 56.792 56.400 0.012 0.000 0.982 774 E CB -2.112 27.593 29.700 0.007 0.000 1.500 774 E HN 0.213 nan 8.360 nan 0.000 0.441 775 V N 2.007 121.919 119.914 -0.003 0.000 2.530 775 V HA 0.059 4.178 4.120 -0.001 0.000 0.282 775 V C 1.073 177.144 176.094 -0.038 0.000 1.048 775 V CA -0.137 62.134 62.300 -0.049 0.000 0.997 775 V CB 1.376 33.133 31.823 -0.110 0.000 0.987 775 V HN 0.014 nan 8.190 nan 0.000 0.477 776 E N 6.397 126.569 120.200 -0.047 0.000 2.392 776 E HA 0.108 4.457 4.350 -0.001 0.000 0.264 776 E C -1.604 174.973 176.600 -0.039 0.000 1.024 776 E CA -1.952 54.426 56.400 -0.037 0.000 0.903 776 E CB 0.659 30.337 29.700 -0.036 0.000 0.963 776 E HN 0.370 nan 8.360 nan 0.000 0.432 777 P HA -0.166 nan 4.420 nan 0.000 0.216 777 P C 0.979 178.258 177.300 -0.036 0.000 1.153 777 P CA 1.244 64.324 63.100 -0.033 0.000 0.858 777 P CB 0.392 32.069 31.700 -0.038 0.000 0.789 778 E N -0.255 119.924 120.200 -0.035 0.000 2.150 778 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 778 E C 1.931 178.507 176.600 -0.039 0.000 0.985 778 E CA 1.009 57.389 56.400 -0.033 0.000 0.814 778 E CB -0.360 29.322 29.700 -0.029 0.000 0.752 778 E HN 0.466 nan 8.360 nan 0.000 0.466 779 E N 0.427 120.596 120.200 -0.051 0.000 2.072 779 E HA -0.143 4.206 4.350 -0.001 0.000 0.190 779 E C 2.129 178.678 176.600 -0.085 0.000 0.982 779 E CA 0.393 56.752 56.400 -0.070 0.000 0.803 779 E CB -0.079 29.570 29.700 -0.084 0.000 0.755 779 E HN 0.032 nan 8.360 nan 0.000 0.453 780 L N 1.494 122.671 121.223 -0.077 0.000 2.012 780 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 780 L C 2.427 179.281 176.870 -0.026 0.000 1.073 780 L CA 1.733 56.534 54.840 -0.066 0.000 0.748 780 L CB -0.271 41.773 42.059 -0.025 0.000 0.891 780 L HN -0.044 nan 8.230 nan 0.000 0.431 781 R N -0.467 120.023 120.500 -0.017 0.000 2.091 781 R HA -0.193 4.147 4.340 -0.001 0.000 0.238 781 R C 2.084 178.380 176.300 -0.006 0.000 1.136 781 R CA 2.175 58.274 56.100 -0.001 0.000 0.959 781 R CB -0.417 29.877 30.300 -0.009 0.000 0.856 781 R HN 0.588 nan 8.270 nan 0.000 0.437 782 N N 0.215 118.900 118.700 -0.024 0.000 2.166 782 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 782 N C 1.725 177.217 175.510 -0.031 0.000 1.019 782 N CA 0.852 53.886 53.050 -0.027 0.000 0.856 782 N CB -0.088 38.378 38.487 -0.035 0.000 0.993 782 N HN 0.098 nan 8.380 nan 0.000 0.426 783 L N 1.361 122.555 121.223 -0.049 0.000 2.017 783 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 783 L C 2.183 179.044 176.870 -0.015 0.000 1.073 783 L CA 1.416 56.222 54.840 -0.058 0.000 0.745 783 L CB -0.785 41.202 42.059 -0.121 0.000 0.894 783 L HN 0.081 nan 8.230 nan 0.000 0.432 784 A N -0.782 122.047 122.820 0.016 0.000 1.902 784 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 784 A C 2.088 179.697 177.584 0.041 0.000 1.181 784 A CA 1.828 53.900 52.037 0.058 0.000 0.623 784 A CB -1.026 18.031 19.000 0.095 0.000 0.818 784 A HN 0.588 nan 8.150 nan 0.000 0.443 785 D N -0.490 119.924 120.400 0.024 0.000 2.104 785 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 785 D C 1.983 178.288 176.300 0.008 0.000 0.994 785 D CA 1.888 55.899 54.000 0.018 0.000 0.830 785 D CB -0.256 40.549 40.800 0.008 0.000 0.959 785 D HN 0.461 nan 8.370 nan 0.000 0.452 786 M N -0.465 119.132 119.600 -0.005 0.000 2.117 786 M HA -0.107 4.372 4.480 -0.001 0.000 0.262 786 M C 2.369 178.656 176.300 -0.021 0.000 1.065 786 M CA 0.987 56.278 55.300 -0.015 0.000 1.114 786 M CB -0.253 32.331 32.600 -0.026 0.000 1.361 786 M HN 0.115 nan 8.290 nan 0.000 0.408 787 L N 0.018 121.224 121.223 -0.028 0.000 2.191 787 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 787 L C 2.331 179.174 176.870 -0.045 0.000 1.103 787 L CA 0.996 55.794 54.840 -0.069 0.000 0.769 787 L CB -0.581 41.431 42.059 -0.078 0.000 0.908 787 L HN 0.368 nan 8.230 nan 0.000 0.438 788 R N -0.554 119.955 120.500 0.015 0.000 2.310 788 R HA -0.030 4.309 4.340 -0.001 0.000 0.202 788 R C 1.516 177.841 176.300 0.042 0.000 0.933 788 R CA 0.515 56.646 56.100 0.051 0.000 1.054 788 R CB -0.715 29.627 30.300 0.070 0.000 0.985 788 R HN 0.340 nan 8.270 nan 0.000 0.489 789 Q N 0.026 119.838 119.800 0.020 0.000 2.425 789 Q HA 0.166 4.505 4.340 -0.001 0.000 0.204 789 Q C 1.351 177.362 176.000 0.019 0.000 0.933 789 Q CA -0.113 55.701 55.803 0.019 0.000 0.939 789 Q CB 0.083 28.826 28.738 0.009 0.000 1.044 789 Q HN 0.138 nan 8.270 nan 0.000 0.513 790 R N 1.060 121.568 120.500 0.014 0.000 2.096 790 R HA -0.078 4.261 4.340 -0.001 0.000 0.229 790 R C 1.551 177.875 176.300 0.040 0.000 1.134 790 R CA 2.046 58.155 56.100 0.014 0.000 0.917 790 R CB -0.610 29.684 30.300 -0.009 0.000 0.832 790 R HN 0.381 nan 8.270 nan 0.000 0.430 791 T N -2.776 111.819 114.554 0.067 0.000 2.708 791 T HA 0.366 4.715 4.350 -0.001 0.000 0.256 791 T C 0.722 175.467 174.700 0.075 0.000 0.946 791 T CA -0.641 61.504 62.100 0.074 0.000 1.039 791 T CB 1.168 70.094 68.868 0.097 0.000 1.557 791 T HN 0.092 nan 8.240 nan 0.000 0.576 792 K N 0.244 120.691 120.400 0.079 0.000 2.387 792 K HA 0.249 4.568 4.320 -0.001 0.000 0.203 792 K C 0.685 177.351 176.600 0.110 0.000 1.030 792 K CA -0.126 56.209 56.287 0.079 0.000 1.099 792 K CB 0.371 32.907 32.500 0.060 0.000 0.863 792 K HN 0.651 nan 8.250 nan 0.000 0.529 793 K N -0.093 120.389 120.400 0.136 0.000 2.706 793 K HA 0.210 4.530 4.320 -0.001 0.000 0.203 793 K C -0.889 175.853 176.600 0.236 0.000 1.102 793 K CA -0.462 55.946 56.287 0.202 0.000 1.058 793 K CB 0.525 33.118 32.500 0.155 0.000 0.779 793 K HN -0.194 nan 8.250 nan 0.000 0.483 794 D N 1.788 122.307 120.400 0.199 0.000 2.256 794 D HA 0.193 4.833 4.640 -0.001 0.000 0.250 794 D C -0.461 175.949 176.300 0.183 0.000 1.093 794 D CA -0.268 53.873 54.000 0.235 0.000 0.882 794 D CB 2.264 43.213 40.800 0.247 0.000 1.185 794 D HN -0.081 nan 8.370 nan 0.000 0.437 795 V N 2.366 122.393 119.914 0.189 0.000 2.487 795 V HA 0.314 4.433 4.120 -0.001 0.000 0.298 795 V C -0.002 176.233 176.094 0.234 0.000 1.028 795 V CA -0.822 61.552 62.300 0.124 0.000 0.860 795 V CB 2.071 33.894 31.823 -0.000 0.000 0.991 795 V HN 0.244 nan 8.190 nan 0.000 0.427 796 V N 5.515 125.572 119.914 0.239 0.000 2.409 796 V HA 0.498 4.618 4.120 -0.001 0.000 0.291 796 V C -0.894 175.430 176.094 0.384 0.000 1.020 796 V CA -0.488 62.000 62.300 0.314 0.000 0.848 796 V CB 1.678 33.643 31.823 0.237 0.000 0.990 796 V HN 0.714 nan 8.190 nan 0.000 0.430 797 F N 7.998 128.101 119.950 0.256 0.000 2.532 797 F HA 0.736 5.261 4.527 -0.002 0.000 0.365 797 F C -0.453 175.586 175.800 0.399 0.000 1.112 797 F CA -1.616 56.548 58.000 0.273 0.000 1.082 797 F CB 0.857 39.966 39.000 0.182 0.000 1.319 797 F HN 0.502 nan 8.300 nan 0.000 0.457 798 I N 2.441 123.152 120.570 0.235 0.000 2.846 798 I HA 1.028 5.197 4.170 -0.001 0.000 0.307 798 I C -1.099 175.061 176.117 0.070 0.000 1.053 798 I CA -1.030 60.346 61.300 0.125 0.000 1.050 798 I CB 2.006 40.179 38.000 0.289 0.000 1.239 798 I HN 0.579 nan 8.210 nan 0.000 0.439 799 A N 2.578 125.370 122.820 -0.046 0.000 2.566 799 A HA 0.804 5.123 4.320 -0.001 0.000 0.292 799 A C -1.081 176.511 177.584 0.014 0.000 1.112 799 A CA -0.629 51.395 52.037 -0.022 0.000 0.707 799 A CB 1.903 20.787 19.000 -0.193 0.000 1.302 799 A HN 0.775 nan 8.150 nan 0.000 0.409 800 S N 0.072 115.802 115.700 0.051 0.000 2.647 800 S HA 0.535 5.005 4.470 -0.001 0.000 0.300 800 S C -0.585 174.032 174.600 0.028 0.000 1.129 800 S CA -0.597 57.636 58.200 0.054 0.000 1.029 800 S CB 0.778 64.010 63.200 0.055 0.000 1.007 800 S HN 0.766 nan 8.310 nan 0.000 0.484 801 R N 3.642 124.141 120.500 -0.001 0.000 2.221 801 R HA 0.373 4.712 4.340 -0.001 0.000 0.327 801 R C -0.902 175.407 176.300 0.015 0.000 1.033 801 R CA -0.262 55.841 56.100 0.004 0.000 0.887 801 R CB 0.381 30.668 30.300 -0.023 0.000 1.057 801 R HN 0.561 nan 8.270 nan 0.000 0.455 802 K N 3.636 124.050 120.400 0.023 0.000 2.530 802 K HA 0.255 4.574 4.320 -0.001 0.000 0.230 802 K C 0.302 176.913 176.600 0.018 0.000 1.002 802 K CA 0.028 56.326 56.287 0.017 0.000 1.014 802 K CB 1.717 34.226 32.500 0.016 0.000 1.286 802 K HN 0.975 nan 8.250 nan 0.000 0.480 803 G N 2.678 111.486 108.800 0.014 0.000 2.602 803 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.310 803 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.310 803 G C 0.267 175.179 174.900 0.020 0.000 1.183 803 G CA 0.394 45.502 45.100 0.015 0.000 0.979 803 G HN 0.614 nan 8.290 nan 0.000 0.545 804 D N 1.853 122.267 120.400 0.024 0.000 2.342 804 D HA 0.249 4.888 4.640 -0.001 0.000 0.221 804 D C 0.771 177.096 176.300 0.041 0.000 1.101 804 D CA 0.536 54.554 54.000 0.030 0.000 0.837 804 D CB 0.279 41.094 40.800 0.026 0.000 0.938 804 D HN 0.186 nan 8.370 nan 0.000 0.508 805 K N 0.493 120.919 120.400 0.044 0.000 2.221 805 K HA 0.573 4.892 4.320 -0.001 0.000 0.243 805 K C -0.340 176.306 176.600 0.078 0.000 0.968 805 K CA -0.831 55.492 56.287 0.061 0.000 0.846 805 K CB 2.748 35.278 32.500 0.049 0.000 1.141 805 K HN -0.032 nan 8.250 nan 0.000 0.434 806 I N 0.822 121.466 120.570 0.124 0.000 2.569 806 I HA 0.297 4.466 4.170 -0.001 0.000 0.290 806 I C -1.399 174.863 176.117 0.242 0.000 1.088 806 I CA -0.558 60.843 61.300 0.168 0.000 1.047 806 I CB 1.727 39.840 38.000 0.189 0.000 1.237 806 I HN 0.545 nan 8.210 nan 0.000 0.421 807 N N 6.840 125.644 118.700 0.172 0.000 2.405 807 N HA 0.735 5.474 4.740 -0.001 0.000 0.299 807 N C -1.605 174.020 175.510 0.191 0.000 1.075 807 N CA -0.466 52.627 53.050 0.072 0.000 0.884 807 N CB 1.572 40.053 38.487 -0.010 0.000 1.194 807 N HN 0.396 nan 8.380 nan 0.000 0.491 808 F N -1.038 118.984 119.950 0.119 0.000 2.613 808 F HA 0.818 5.344 4.527 -0.001 0.000 0.310 808 F C -1.354 174.567 175.800 0.201 0.000 1.085 808 F CA -1.084 57.025 58.000 0.182 0.000 0.945 808 F CB 0.813 40.006 39.000 0.321 0.000 1.298 808 F HN 0.065 nan 8.300 nan 0.000 0.455 809 V N 3.370 123.532 119.914 0.414 0.000 2.841 809 V HA 0.520 4.639 4.120 -0.001 0.000 0.310 809 V C -0.819 175.527 176.094 0.419 0.000 1.090 809 V CA -0.703 61.772 62.300 0.290 0.000 0.930 809 V CB 2.232 34.154 31.823 0.166 0.000 1.014 809 V HN 0.692 nan 8.190 nan 0.000 0.425 810 I N 3.162 123.908 120.570 0.294 0.000 2.418 810 I HA 0.650 4.819 4.170 -0.001 0.000 0.287 810 I C 0.445 176.648 176.117 0.143 0.000 1.008 810 I CA -0.014 61.428 61.300 0.236 0.000 1.104 810 I CB 1.636 39.712 38.000 0.126 0.000 1.264 810 I HN 0.773 nan 8.210 nan 0.000 0.438 811 G N 5.667 114.552 108.800 0.142 0.000 2.513 811 G HA2 0.679 4.638 3.960 -0.001 0.000 0.317 811 G HA3 0.679 4.638 3.960 -0.001 0.000 0.317 811 G C -0.889 174.061 174.900 0.083 0.000 1.277 811 G CA -0.480 44.677 45.100 0.095 0.000 0.955 811 G HN 0.467 nan 8.290 nan 0.000 0.484 812 V N -0.649 119.296 119.914 0.053 0.000 2.914 812 V HA 0.795 4.914 4.120 -0.001 0.000 0.314 812 V C 0.286 176.411 176.094 0.051 0.000 1.084 812 V CA -1.002 61.323 62.300 0.043 0.000 0.963 812 V CB 1.591 33.409 31.823 -0.008 0.000 1.025 812 V HN 0.682 nan 8.190 nan 0.000 0.432 813 S N 1.700 117.441 115.700 0.068 0.000 2.552 813 S HA 0.076 4.545 4.470 -0.001 0.000 0.289 813 S C 1.047 175.678 174.600 0.053 0.000 1.304 813 S CA 0.404 58.644 58.200 0.067 0.000 1.063 813 S CB 0.648 63.901 63.200 0.090 0.000 0.848 813 S HN 1.002 nan 8.310 nan 0.000 0.499 814 K N 2.521 122.947 120.400 0.043 0.000 2.152 814 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 814 K C 1.379 178.003 176.600 0.039 0.000 1.048 814 K CA 1.561 57.869 56.287 0.035 0.000 0.933 814 K CB -0.030 32.487 32.500 0.028 0.000 0.721 814 K HN 0.530 nan 8.250 nan 0.000 0.447 815 E N 0.227 120.456 120.200 0.049 0.000 2.265 815 E HA -0.131 4.218 4.350 -0.001 0.000 0.196 815 E C 1.354 177.995 176.600 0.068 0.000 0.996 815 E CA 1.358 57.790 56.400 0.054 0.000 0.832 815 E CB -0.105 29.630 29.700 0.057 0.000 0.756 815 E HN 0.671 nan 8.360 nan 0.000 0.491 816 I N -3.475 117.142 120.570 0.078 0.000 3.927 816 I HA 0.307 4.476 4.170 -0.001 0.000 0.332 816 I C 1.038 177.180 176.117 0.043 0.000 1.485 816 I CA -0.146 61.214 61.300 0.099 0.000 1.131 816 I CB 0.709 38.814 38.000 0.176 0.000 1.092 816 I HN -0.205 nan 8.210 nan 0.000 0.410 817 S N 1.729 117.446 115.700 0.028 0.000 2.387 817 S HA -0.182 4.287 4.470 -0.001 0.000 0.230 817 S C 1.415 176.017 174.600 0.004 0.000 1.035 817 S CA 2.069 60.274 58.200 0.008 0.000 1.014 817 S CB -0.288 62.920 63.200 0.013 0.000 0.836 817 S HN 0.587 nan 8.310 nan 0.000 0.466 818 D N 0.739 121.150 120.400 0.019 0.000 2.162 818 D HA 0.026 4.666 4.640 -0.001 0.000 0.203 818 D C 1.964 178.276 176.300 0.021 0.000 0.967 818 D CA 0.863 54.874 54.000 0.018 0.000 0.840 818 D CB -0.075 40.741 40.800 0.026 0.000 0.972 818 D HN 0.364 nan 8.370 nan 0.000 0.482 819 K N -0.189 120.237 120.400 0.043 0.000 2.031 819 K HA 0.028 4.347 4.320 -0.001 0.000 0.205 819 K C 0.322 176.903 176.600 -0.031 0.000 1.049 819 K CA 0.651 56.980 56.287 0.071 0.000 0.939 819 K CB 0.502 33.129 32.500 0.212 0.000 0.717 819 K HN -0.071 nan 8.250 nan 0.000 0.438 820 V N 2.637 122.483 119.914 -0.114 0.000 2.305 820 V HA 0.123 4.242 4.120 -0.001 0.000 0.275 820 V C -0.823 175.204 176.094 -0.112 0.000 1.020 820 V CA -1.061 61.118 62.300 -0.202 0.000 0.811 820 V CB 1.019 32.603 31.823 -0.398 0.000 1.031 820 V HN 0.208 nan 8.190 nan 0.000 0.439 821 N N 3.392 122.044 118.700 -0.080 0.000 2.406 821 N HA 0.307 5.046 4.740 -0.001 0.000 0.251 821 N C 1.016 176.497 175.510 -0.048 0.000 1.069 821 N CA 0.320 53.342 53.050 -0.048 0.000 0.947 821 N CB 2.055 40.523 38.487 -0.032 0.000 1.111 821 N HN 0.683 nan 8.380 nan 0.000 0.497 822 A N 4.706 127.507 122.820 -0.033 0.000 2.019 822 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 822 A C 2.062 179.642 177.584 -0.006 0.000 1.164 822 A CA 1.142 53.167 52.037 -0.019 0.000 0.644 822 A CB -0.166 18.837 19.000 0.006 0.000 0.805 822 A HN 0.749 nan 8.150 nan 0.000 0.449 823 K N -0.298 120.098 120.400 -0.006 0.000 2.032 823 K HA -0.197 4.122 4.320 -0.001 0.000 0.209 823 K C 1.983 178.580 176.600 -0.005 0.000 1.048 823 K CA 1.915 58.202 56.287 -0.000 0.000 0.927 823 K CB -0.156 32.343 32.500 -0.002 0.000 0.712 823 K HN 0.678 nan 8.250 nan 0.000 0.441 824 E N -0.016 120.173 120.200 -0.019 0.000 2.033 824 E HA -0.120 4.229 4.350 -0.001 0.000 0.189 824 E C 2.042 178.618 176.600 -0.040 0.000 0.979 824 E CA 1.049 57.434 56.400 -0.026 0.000 0.802 824 E CB 0.045 29.724 29.700 -0.035 0.000 0.763 824 E HN 0.017 nan 8.360 nan 0.000 0.449 825 V N 1.528 121.405 119.914 -0.061 0.000 2.490 825 V HA -0.222 3.897 4.120 -0.001 0.000 0.250 825 V C 2.306 178.346 176.094 -0.091 0.000 1.061 825 V CA 1.173 63.411 62.300 -0.104 0.000 1.064 825 V CB -0.320 31.419 31.823 -0.140 0.000 0.670 825 V HN 0.210 nan 8.190 nan 0.000 0.461 826 I N 0.131 120.692 120.570 -0.015 0.000 2.286 826 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 826 I C 2.553 178.740 176.117 0.117 0.000 1.115 826 I CA 1.694 63.047 61.300 0.089 0.000 1.392 826 I CB -0.311 37.767 38.000 0.129 0.000 1.065 826 I HN 0.160 nan 8.210 nan 0.000 0.418 827 R N 0.013 120.545 120.500 0.054 0.000 2.115 827 R HA -0.097 4.242 4.340 -0.001 0.000 0.226 827 R C 2.098 178.400 176.300 0.004 0.000 1.100 827 R CA 1.385 57.516 56.100 0.051 0.000 0.980 827 R CB -0.265 30.051 30.300 0.027 0.000 0.875 827 R HN 0.489 nan 8.270 nan 0.000 0.445 828 E N 0.274 120.446 120.200 -0.047 0.000 2.028 828 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 828 E C 2.129 178.647 176.600 -0.137 0.000 0.988 828 E CA 1.654 58.001 56.400 -0.088 0.000 0.799 828 E CB -0.072 29.563 29.700 -0.109 0.000 0.755 828 E HN 0.255 nan 8.360 nan 0.000 0.447 829 V N -0.835 118.951 119.914 -0.213 0.000 2.515 829 V HA -0.037 4.082 4.120 -0.001 0.000 0.250 829 V C 2.182 178.091 176.094 -0.307 0.000 1.058 829 V CA 1.880 63.989 62.300 -0.318 0.000 1.064 829 V CB -1.298 30.167 31.823 -0.597 0.000 0.675 829 V HN 0.252 nan 8.190 nan 0.000 0.461 830 G N 0.423 109.125 108.800 -0.164 0.000 2.440 830 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.218 830 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.218 830 G C 1.600 176.498 174.900 -0.003 0.000 1.154 830 G CA 1.194 46.291 45.100 -0.004 0.000 0.767 830 G HN 0.633 nan 8.290 nan 0.000 0.552 831 K N 0.066 120.457 120.400 -0.015 0.000 2.032 831 K HA -0.080 4.239 4.320 -0.001 0.000 0.209 831 K C 2.517 179.096 176.600 -0.034 0.000 1.048 831 K CA 1.545 57.825 56.287 -0.012 0.000 0.927 831 K CB -0.319 32.168 32.500 -0.021 0.000 0.712 831 K HN 0.179 nan 8.250 nan 0.000 0.441 832 V N 1.614 121.483 119.914 -0.076 0.000 2.407 832 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 832 V C 1.998 178.056 176.094 -0.060 0.000 1.055 832 V CA 1.503 63.758 62.300 -0.075 0.000 1.049 832 V CB -0.322 31.438 31.823 -0.106 0.000 0.662 832 V HN 0.345 nan 8.190 nan 0.000 0.455 833 L N 0.034 121.198 121.223 -0.097 0.000 2.627 833 L HA 0.162 4.501 4.340 -0.001 0.000 0.232 833 L C 0.564 177.455 176.870 0.035 0.000 1.150 833 L CA -0.047 54.758 54.840 -0.058 0.000 0.917 833 L CB -0.270 41.656 42.059 -0.221 0.000 1.104 833 L HN 0.251 nan 8.230 nan 0.000 0.445 834 K N 1.013 121.433 120.400 0.033 0.000 3.257 834 K HA -0.160 4.160 4.320 -0.001 0.000 0.270 834 K C 0.135 176.800 176.600 0.108 0.000 0.984 834 K CA 0.773 57.095 56.287 0.059 0.000 0.739 834 K CB -1.935 30.595 32.500 0.051 0.000 1.351 834 K HN 0.575 nan 8.250 nan 0.000 0.463 835 G N -1.781 107.108 108.800 0.149 0.000 2.706 835 G HA2 0.747 4.706 3.960 -0.001 0.000 0.307 835 G HA3 0.747 4.706 3.960 -0.001 0.000 0.307 835 G C -0.088 174.948 174.900 0.227 0.000 1.307 835 G CA -0.086 45.149 45.100 0.224 0.000 0.790 835 G HN 0.392 nan 8.290 nan 0.000 0.503 836 G N -2.148 106.789 108.800 0.228 0.000 3.211 836 G HA2 0.934 4.893 3.960 -0.001 0.000 0.167 836 G HA3 0.934 4.893 3.960 -0.001 0.000 0.167 836 G C -0.015 174.991 174.900 0.177 0.000 1.212 836 G CA -0.176 45.022 45.100 0.163 0.000 0.928 836 G HN 2.021 nan 8.290 nan 0.000 0.607 837 G N -3.005 105.839 108.800 0.074 0.000 2.340 837 G HA2 0.661 4.621 3.960 -0.001 0.000 0.300 837 G HA3 0.661 4.621 3.960 -0.001 0.000 0.300 837 G C -0.630 174.283 174.900 0.021 0.000 1.488 837 G CA 0.344 45.461 45.100 0.027 0.000 0.878 837 G HN 1.944 nan 8.290 nan 0.000 0.618 838 G N -1.819 106.982 108.800 0.002 0.000 2.451 838 G HA2 1.007 4.966 3.960 -0.001 0.000 0.292 838 G HA3 1.007 4.966 3.960 -0.001 0.000 0.292 838 G C 0.043 174.943 174.900 -0.001 0.000 1.427 838 G CA 1.205 46.307 45.100 0.004 0.000 0.792 838 G HN 2.543 nan 8.290 nan 0.000 0.498 839 G N -0.907 107.894 108.800 0.002 0.000 2.439 839 G HA2 0.413 4.372 3.960 -0.001 0.000 0.186 839 G HA3 0.413 4.372 3.960 -0.001 0.000 0.186 839 G C -1.006 173.896 174.900 0.004 0.000 1.260 839 G CA -0.545 44.556 45.100 0.002 0.000 1.020 839 G HN 0.687 nan 8.290 nan 0.000 0.470 840 R N -0.359 120.145 120.500 0.006 0.000 2.875 840 R HA 0.670 5.010 4.340 -0.001 0.000 0.251 840 R C 1.452 177.755 176.300 0.006 0.000 1.123 840 R CA -0.201 55.903 56.100 0.006 0.000 1.064 840 R CB 1.563 31.867 30.300 0.007 0.000 1.205 840 R HN 0.725 nan 8.270 nan 0.000 0.503 841 A N 0.842 123.664 122.820 0.004 0.000 2.019 841 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 841 A C 1.285 178.869 177.584 0.001 0.000 1.164 841 A CA 2.057 54.094 52.037 -0.000 0.000 0.644 841 A CB -0.378 18.622 19.000 -0.000 0.000 0.805 841 A HN 0.829 nan 8.150 nan 0.000 0.449 842 D N -2.322 118.083 120.400 0.009 0.000 2.392 842 D HA 0.224 4.863 4.640 -0.001 0.000 0.206 842 D C 0.070 176.384 176.300 0.023 0.000 1.046 842 D CA 0.106 54.114 54.000 0.015 0.000 0.865 842 D CB 0.269 41.080 40.800 0.018 0.000 0.969 842 D HN 0.281 nan 8.370 nan 0.000 0.509 843 L N 0.552 121.789 121.223 0.023 0.000 2.614 843 L HA 0.631 4.970 4.340 -0.001 0.000 0.264 843 L C -1.947 174.940 176.870 0.028 0.000 0.940 843 L CA -0.367 54.493 54.840 0.032 0.000 0.903 843 L CB 1.846 43.922 42.059 0.028 0.000 1.306 843 L HN 0.134 nan 8.230 nan 0.000 0.410 844 A N 4.214 127.059 122.820 0.042 0.000 2.556 844 A HA 0.922 5.242 4.320 -0.001 0.000 0.294 844 A C -1.491 176.118 177.584 0.041 0.000 1.091 844 A CA -0.479 51.578 52.037 0.034 0.000 0.704 844 A CB 2.091 21.113 19.000 0.037 0.000 1.300 844 A HN 0.714 nan 8.150 nan 0.000 0.406 845 Q N -0.263 119.531 119.800 -0.011 0.000 2.435 845 Q HA 0.630 4.969 4.340 -0.001 0.000 0.282 845 Q C -0.639 175.219 176.000 -0.236 0.000 1.020 845 Q CA -0.264 55.483 55.803 -0.094 0.000 0.820 845 Q CB 2.301 30.991 28.738 -0.080 0.000 1.436 845 Q HN 1.615 nan 8.270 nan 0.000 0.395 846 G N -0.242 108.195 108.800 -0.604 0.000 2.649 846 G HA2 0.709 4.668 3.960 -0.001 0.000 0.290 846 G HA3 0.709 4.668 3.960 -0.001 0.000 0.290 846 G C -1.458 172.847 174.900 -0.991 0.000 1.426 846 G CA -0.257 44.397 45.100 -0.743 0.000 0.794 846 G HN 0.695 nan 8.290 nan 0.000 0.483 847 G N -1.747 106.779 108.800 -0.457 0.000 2.519 847 G HA2 0.893 4.852 3.960 -0.001 0.000 0.307 847 G HA3 0.893 4.852 3.960 -0.001 0.000 0.307 847 G C -0.322 174.689 174.900 0.186 0.000 1.266 847 G CA 0.042 45.057 45.100 -0.141 0.000 0.970 847 G HN 1.466 nan 8.290 nan 0.000 0.481 848 G N -0.878 108.105 108.800 0.306 0.000 2.687 848 G HA2 0.539 4.498 3.960 -0.001 0.000 0.291 848 G HA3 0.539 4.498 3.960 -0.001 0.000 0.291 848 G C -0.286 174.720 174.900 0.177 0.000 1.420 848 G CA -0.715 44.561 45.100 0.294 0.000 0.796 848 G HN 0.560 nan 8.290 nan 0.000 0.485 849 K N -0.611 119.866 120.400 0.128 0.000 2.374 849 K HA 0.513 4.833 4.320 -0.001 0.000 0.202 849 K C 0.467 177.111 176.600 0.073 0.000 1.040 849 K CA 0.322 56.661 56.287 0.086 0.000 1.085 849 K CB 1.793 34.332 32.500 0.064 0.000 0.873 849 K HN 0.432 nan 8.250 nan 0.000 0.539 850 A N 2.061 124.930 122.820 0.082 0.000 3.105 850 A HA 0.361 4.680 4.320 -0.001 0.000 0.336 850 A C -2.294 175.333 177.584 0.073 0.000 1.042 850 A CA -1.293 50.781 52.037 0.062 0.000 0.851 850 A CB 0.386 19.413 19.000 0.044 0.000 1.068 850 A HN -0.074 nan 8.150 nan 0.000 0.477 851 P HA -0.124 nan 4.420 nan 0.000 0.218 851 P C 0.534 177.882 177.300 0.079 0.000 1.149 851 P CA 1.124 64.269 63.100 0.075 0.000 0.817 851 P CB 0.292 32.020 31.700 0.048 0.000 0.785 852 D N -0.620 119.816 120.400 0.061 0.000 2.378 852 D HA -0.079 4.560 4.640 -0.001 0.000 0.222 852 D C 1.128 177.471 176.300 0.071 0.000 0.980 852 D CA 0.851 54.886 54.000 0.058 0.000 0.907 852 D CB -0.277 40.546 40.800 0.038 0.000 0.899 852 D HN 0.285 nan 8.370 nan 0.000 0.527 853 K N -0.512 119.933 120.400 0.076 0.000 2.410 853 K HA 0.073 4.392 4.320 -0.001 0.000 0.200 853 K C 1.245 177.889 176.600 0.073 0.000 1.023 853 K CA -0.397 55.921 56.287 0.052 0.000 1.149 853 K CB 0.177 32.689 32.500 0.020 0.000 0.859 853 K HN 0.062 nan 8.250 nan 0.000 0.514 854 F N 2.968 122.905 119.950 -0.023 0.000 2.095 854 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 854 F C -1.139 174.657 175.800 -0.006 0.000 1.104 854 F CA 1.279 59.263 58.000 -0.028 0.000 1.232 854 F CB -0.470 38.491 39.000 -0.065 0.000 0.987 854 F HN 0.012 nan 8.300 nan 0.000 0.475 855 P HA -0.177 nan 4.420 nan 0.000 0.216 855 P C 1.117 178.316 177.300 -0.168 0.000 1.150 855 P CA 1.897 64.937 63.100 -0.100 0.000 0.837 855 P CB -0.022 31.690 31.700 0.020 0.000 0.786 856 E N -0.481 119.653 120.200 -0.110 0.000 2.106 856 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 856 E C 2.137 178.645 176.600 -0.154 0.000 0.984 856 E CA 1.348 57.684 56.400 -0.108 0.000 0.806 856 E CB -1.161 28.500 29.700 -0.065 0.000 0.750 856 E HN 0.139 nan 8.360 nan 0.000 0.458 857 A N 0.416 123.130 122.820 -0.176 0.000 1.933 857 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 857 A C 2.431 179.876 177.584 -0.233 0.000 1.175 857 A CA 1.313 53.239 52.037 -0.185 0.000 0.628 857 A CB -0.646 18.306 19.000 -0.080 0.000 0.814 857 A HN 0.156 nan 8.150 nan 0.000 0.444 858 V N 0.174 119.888 119.914 -0.333 0.000 2.358 858 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 858 V C 2.520 178.417 176.094 -0.328 0.000 1.047 858 V CA 2.351 64.415 62.300 -0.394 0.000 1.035 858 V CB -0.638 30.763 31.823 -0.704 0.000 0.658 858 V HN 0.683 nan 8.190 nan 0.000 0.452 859 K N -0.211 120.033 120.400 -0.259 0.000 2.032 859 K HA -0.245 4.075 4.320 -0.001 0.000 0.209 859 K C 2.177 178.678 176.600 -0.165 0.000 1.048 859 K CA 1.902 58.079 56.287 -0.184 0.000 0.927 859 K CB -0.305 32.115 32.500 -0.133 0.000 0.712 859 K HN 0.322 nan 8.250 nan 0.000 0.441 860 L N 1.348 122.467 121.223 -0.172 0.000 2.012 860 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 860 L C 2.114 178.872 176.870 -0.186 0.000 1.073 860 L CA 1.456 56.199 54.840 -0.162 0.000 0.748 860 L CB -0.731 41.228 42.059 -0.167 0.000 0.891 860 L HN 0.294 nan 8.230 nan 0.000 0.431 861 L N -0.330 120.742 121.223 -0.253 0.000 2.046 861 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 861 L C 2.452 179.214 176.870 -0.181 0.000 1.077 861 L CA 1.850 56.528 54.840 -0.270 0.000 0.747 861 L CB -0.758 41.069 42.059 -0.386 0.000 0.896 861 L HN 0.278 nan 8.230 nan 0.000 0.432 862 K N -0.705 119.595 120.400 -0.166 0.000 2.097 862 K HA -0.227 4.093 4.320 -0.001 0.000 0.206 862 K C 2.048 178.607 176.600 -0.068 0.000 1.049 862 K CA 1.461 57.686 56.287 -0.104 0.000 0.933 862 K CB -0.134 32.300 32.500 -0.110 0.000 0.717 862 K HN 0.276 nan 8.250 nan 0.000 0.442 863 E N 1.415 121.565 120.200 -0.084 0.000 2.106 863 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 863 E C 1.685 178.254 176.600 -0.052 0.000 0.984 863 E CA 1.038 57.402 56.400 -0.059 0.000 0.806 863 E CB -0.110 29.550 29.700 -0.067 0.000 0.750 863 E HN 0.237 nan 8.360 nan 0.000 0.458 864 I N 0.079 120.602 120.570 -0.079 0.000 2.179 864 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 864 I C 2.204 178.293 176.117 -0.047 0.000 1.088 864 I CA 0.926 62.180 61.300 -0.077 0.000 1.357 864 I CB -0.213 37.714 38.000 -0.121 0.000 1.051 864 I HN 0.167 nan 8.210 nan 0.000 0.409 865 L N 0.270 121.464 121.223 -0.047 0.000 2.131 865 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 865 L C 2.693 179.664 176.870 0.168 0.000 1.092 865 L CA 1.614 56.472 54.840 0.030 0.000 0.759 865 L CB -0.616 41.464 42.059 0.033 0.000 0.903 865 L HN 0.388 nan 8.230 nan 0.000 0.435 866 S N -0.894 114.855 115.700 0.082 0.000 2.446 866 S HA 0.201 4.670 4.470 -0.001 0.000 0.225 866 S C 1.165 175.795 174.600 0.050 0.000 1.016 866 S CA 0.281 58.522 58.200 0.068 0.000 0.943 866 S CB -0.060 63.157 63.200 0.028 0.000 0.786 866 S HN 0.547 nan 8.310 nan 0.000 0.508 867 G N 0.000 108.820 108.800 0.033 0.000 5.446 867 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 867 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 867 G CA 0.000 45.112 45.100 0.019 0.000 0.502 867 G HN 0.000 nan 8.290 nan 0.000 0.925