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 2d5g_1_B DATA FIRST_RESID 748 DATA SEQUENCE PPCDSIVVAY YFCGEPIPYE TLVRGRAVTL GQFKELLTKK GSYRYYFKKV DATA SEQUENCE SDEFDCGVVF EEVREDEAIL PVFEEKIIGK VEKVD 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 748 P HA 0.000 nan 4.420 nan 0.000 0.216 748 P C 0.000 177.299 177.300 -0.001 0.000 1.155 748 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 748 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 749 P HA -0.132 nan 4.420 nan 0.000 0.258 749 P C -0.200 177.099 177.300 -0.001 0.000 1.083 749 P CA 0.491 63.590 63.100 -0.001 0.000 0.749 749 P CB 0.043 31.743 31.700 0.000 0.000 0.657 750 C N 3.301 122.600 119.300 -0.002 0.000 2.376 750 C HA 0.574 5.033 4.460 -0.001 0.000 0.335 750 C C 0.029 175.017 174.990 -0.002 0.000 1.229 750 C CA 0.302 59.318 59.018 -0.002 0.000 1.867 750 C CB 0.564 28.302 27.740 -0.003 0.000 2.319 750 C HN 0.879 nan 8.230 nan 0.000 0.515 751 D N 2.356 122.754 120.400 -0.002 0.000 3.335 751 D HA -0.066 4.573 4.640 -0.001 0.000 0.254 751 D C -0.614 175.685 176.300 -0.001 0.000 1.055 751 D CA 1.756 55.755 54.000 -0.002 0.000 0.971 751 D CB -1.139 39.659 40.800 -0.003 0.000 0.990 751 D HN 1.838 nan 8.370 nan 0.000 0.423 752 S N 0.318 116.019 115.700 0.001 0.000 2.779 752 S HA 0.383 4.852 4.470 -0.001 0.000 0.311 752 S C -0.497 174.108 174.600 0.008 0.000 0.807 752 S CA -0.852 57.351 58.200 0.005 0.000 0.761 752 S CB -0.312 62.891 63.200 0.005 0.000 0.974 752 S HN 0.393 nan 8.310 nan 0.000 0.518 753 I N 1.817 122.395 120.570 0.013 0.000 3.076 753 I HA 0.658 4.828 4.170 -0.001 0.000 0.313 753 I C -0.242 175.895 176.117 0.033 0.000 1.053 753 I CA -1.580 59.733 61.300 0.021 0.000 1.048 753 I CB 1.753 39.766 38.000 0.022 0.000 1.264 753 I HN 0.542 nan 8.210 nan 0.000 0.498 754 V N 3.762 123.702 119.914 0.044 0.000 2.350 754 V HA 0.254 4.373 4.120 -0.001 0.000 0.276 754 V C -0.012 176.138 176.094 0.093 0.000 1.028 754 V CA -0.570 61.764 62.300 0.057 0.000 0.860 754 V CB 1.327 33.178 31.823 0.047 0.000 0.990 754 V HN 0.337 nan 8.190 nan 0.000 0.453 755 V N 4.576 124.563 119.914 0.121 0.000 2.427 755 V HA 0.841 4.961 4.120 -0.001 0.000 0.286 755 V C 0.372 176.607 176.094 0.236 0.000 1.034 755 V CA -0.159 62.267 62.300 0.210 0.000 0.893 755 V CB 1.540 33.517 31.823 0.256 0.000 0.982 755 V HN 1.006 nan 8.190 nan 0.000 0.452 756 A N 5.317 128.311 122.820 0.289 0.000 2.422 756 A HA 0.907 5.226 4.320 -0.001 0.000 0.302 756 A C -1.338 176.458 177.584 0.353 0.000 1.041 756 A CA -0.570 51.590 52.037 0.204 0.000 0.708 756 A CB 1.546 20.570 19.000 0.040 0.000 1.257 756 A HN 1.072 nan 8.150 nan 0.000 0.414 757 Y N -0.721 119.717 120.300 0.230 0.000 2.512 757 Y HA 0.777 5.326 4.550 -0.001 0.000 0.348 757 Y C -1.543 174.455 175.900 0.163 0.000 0.990 757 Y CA -1.612 56.670 58.100 0.303 0.000 1.033 757 Y CB 0.989 39.803 38.460 0.591 0.000 1.259 757 Y HN 0.520 nan 8.280 nan 0.000 0.461 758 Y N 3.439 123.987 120.300 0.413 0.000 2.341 758 Y HA 0.367 4.917 4.550 -0.001 0.000 0.340 758 Y C -0.692 175.462 175.900 0.423 0.000 0.997 758 Y CA -0.642 57.646 58.100 0.313 0.000 1.149 758 Y CB 0.930 39.488 38.460 0.164 0.000 1.171 758 Y HN 0.697 nan 8.280 nan 0.000 0.494 759 F N 3.287 123.486 119.950 0.414 0.000 2.420 759 F HA 0.330 4.857 4.527 -0.001 0.000 0.342 759 F C 0.960 176.876 175.800 0.194 0.000 1.113 759 F CA -0.995 57.195 58.000 0.318 0.000 1.059 759 F CB 0.833 39.973 39.000 0.234 0.000 1.128 759 F HN 0.820 nan 8.300 nan 0.000 0.475 760 C N 4.651 123.671 119.300 -0.468 0.000 4.181 760 C HA -0.216 4.243 4.460 -0.001 0.000 0.289 760 C C 1.359 176.299 174.990 -0.082 0.000 1.568 760 C CA 1.295 60.061 59.018 -0.420 0.000 2.042 760 C CB -2.159 25.142 27.740 -0.731 0.000 1.524 760 C HN 2.185 nan 8.230 nan 0.000 0.767 761 G N -0.619 108.199 108.800 0.031 0.000 2.192 761 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.193 761 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.193 761 G C -0.300 174.665 174.900 0.108 0.000 0.999 761 G CA 0.329 45.453 45.100 0.040 0.000 0.659 761 G HN 0.855 nan 8.290 nan 0.000 0.503 762 E N 1.028 121.359 120.200 0.219 0.000 2.404 762 E HA 0.264 4.613 4.350 -0.001 0.000 0.261 762 E C -0.844 175.894 176.600 0.228 0.000 1.074 762 E CA -1.038 55.503 56.400 0.234 0.000 0.917 762 E CB 1.372 31.274 29.700 0.336 0.000 0.965 762 E HN 0.196 nan 8.360 nan 0.000 0.433 763 P HA -0.070 nan 4.420 nan 0.000 0.214 763 P C 0.399 177.833 177.300 0.224 0.000 1.162 763 P CA 1.075 64.263 63.100 0.146 0.000 0.871 763 P CB 0.179 31.926 31.700 0.078 0.000 0.783 764 I N 2.877 123.516 120.570 0.116 0.000 2.471 764 I HA 0.163 4.332 4.170 -0.001 0.000 0.286 764 I C -1.838 174.233 176.117 -0.077 0.000 1.079 764 I CA -2.194 59.117 61.300 0.019 0.000 1.398 764 I CB 0.421 38.362 38.000 -0.098 0.000 1.403 764 I HN 0.001 nan 8.210 nan 0.000 0.530 765 P HA 0.216 nan 4.420 nan 0.000 0.278 765 P C -1.525 175.462 177.300 -0.521 0.000 1.266 765 P CA -0.330 62.542 63.100 -0.380 0.000 0.807 765 P CB 0.602 31.779 31.700 -0.870 0.000 1.094 766 Y N -0.881 119.100 120.300 -0.532 0.000 2.335 766 Y HA 0.502 5.051 4.550 -0.001 0.000 0.338 766 Y C 0.875 176.557 175.900 -0.364 0.000 0.977 766 Y CA -0.422 57.388 58.100 -0.483 0.000 1.114 766 Y CB 1.431 39.470 38.460 -0.702 0.000 1.182 766 Y HN 0.354 nan 8.280 nan 0.000 0.463 767 E N 1.047 121.193 120.200 -0.091 0.000 2.256 767 E HA 0.703 5.052 4.350 -0.001 0.000 0.267 767 E C -1.178 175.427 176.600 0.008 0.000 0.892 767 E CA -0.654 55.730 56.400 -0.026 0.000 0.775 767 E CB 1.979 31.653 29.700 -0.044 0.000 1.207 767 E HN 0.647 nan 8.360 nan 0.000 0.420 768 T N 2.459 117.036 114.554 0.039 0.000 2.977 768 T HA 0.272 4.621 4.350 -0.001 0.000 0.345 768 T C -1.861 172.864 174.700 0.041 0.000 1.562 768 T CA -0.751 61.370 62.100 0.035 0.000 1.090 768 T CB 0.865 69.758 68.868 0.042 0.000 1.383 768 T HN 0.326 nan 8.240 nan 0.000 0.484 769 L N 3.836 125.075 121.223 0.025 0.000 2.371 769 L HA 0.756 5.095 4.340 -0.001 0.000 0.272 769 L C -0.645 176.239 176.870 0.022 0.000 1.124 769 L CA 0.121 54.975 54.840 0.024 0.000 0.816 769 L CB 1.273 43.340 42.059 0.014 0.000 1.129 769 L HN 0.617 nan 8.230 nan 0.000 0.448 770 V N 4.741 124.669 119.914 0.024 0.000 2.482 770 V HA 0.422 4.541 4.120 -0.001 0.000 0.295 770 V C -0.075 176.025 176.094 0.011 0.000 1.026 770 V CA -1.003 61.308 62.300 0.018 0.000 0.856 770 V CB 1.461 33.301 31.823 0.028 0.000 1.001 770 V HN 0.596 nan 8.190 nan 0.000 0.424 771 R N 2.811 123.314 120.500 0.004 0.000 2.486 771 R HA 0.398 4.737 4.340 -0.001 0.000 0.303 771 R C 1.262 177.562 176.300 -0.001 0.000 0.958 771 R CA 1.375 57.476 56.100 0.001 0.000 1.077 771 R CB -0.088 30.211 30.300 -0.002 0.000 0.921 771 R HN 1.167 nan 8.270 nan 0.000 0.406 772 G N 1.451 110.250 108.800 -0.001 0.000 2.425 772 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.177 772 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.177 772 G C 0.619 175.516 174.900 -0.006 0.000 0.999 772 G CA 0.023 45.121 45.100 -0.004 0.000 0.723 772 G HN 0.469 nan 8.290 nan 0.000 0.491 773 R N -0.850 119.648 120.500 -0.003 0.000 4.115 773 R HA -0.223 4.117 4.340 -0.001 0.000 0.417 773 R C 0.640 176.934 176.300 -0.011 0.000 0.756 773 R CA 3.011 59.107 56.100 -0.005 0.000 1.709 773 R CB -2.001 28.295 30.300 -0.006 0.000 2.307 773 R HN 2.030 nan 8.270 nan 0.000 0.451 774 A N 0.764 123.575 122.820 -0.015 0.000 2.363 774 A HA 0.633 4.953 4.320 -0.001 0.000 0.296 774 A C -0.528 177.037 177.584 -0.030 0.000 1.237 774 A CA -0.339 51.683 52.037 -0.024 0.000 0.773 774 A CB 1.506 20.493 19.000 -0.021 0.000 1.153 774 A HN 0.005 nan 8.150 nan 0.000 0.473 775 V N 2.625 122.511 119.914 -0.046 0.000 2.483 775 V HA 0.630 4.749 4.120 -0.001 0.000 0.295 775 V C 0.671 176.713 176.094 -0.087 0.000 1.035 775 V CA -0.231 62.039 62.300 -0.050 0.000 0.896 775 V CB 1.811 33.613 31.823 -0.035 0.000 0.986 775 V HN 0.983 nan 8.190 nan 0.000 0.447 776 T N 1.671 116.187 114.554 -0.064 0.000 2.944 776 T HA 0.442 4.791 4.350 -0.001 0.000 0.284 776 T C 0.881 175.537 174.700 -0.074 0.000 1.010 776 T CA -0.597 61.457 62.100 -0.077 0.000 1.025 776 T CB 1.524 70.365 68.868 -0.046 0.000 1.079 776 T HN 0.339 nan 8.240 nan 0.000 0.516 777 L N 1.906 123.071 121.223 -0.095 0.000 2.081 777 L HA 0.111 4.450 4.340 -0.001 0.000 0.212 777 L C 2.395 179.256 176.870 -0.016 0.000 1.080 777 L CA 2.467 57.265 54.840 -0.070 0.000 0.754 777 L CB -1.395 40.618 42.059 -0.075 0.000 0.893 777 L HN 0.977 nan 8.230 nan 0.000 0.433 778 G N -1.615 107.168 108.800 -0.028 0.000 2.402 778 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.216 778 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.216 778 G C 1.441 176.332 174.900 -0.014 0.000 1.162 778 G CA 0.669 45.755 45.100 -0.024 0.000 0.777 778 G HN 0.546 nan 8.290 nan 0.000 0.539 779 Q N -0.868 118.929 119.800 -0.005 0.000 2.124 779 Q HA -0.062 4.277 4.340 -0.001 0.000 0.202 779 Q C 2.183 178.184 176.000 0.001 0.000 0.977 779 Q CA 1.145 56.944 55.803 -0.006 0.000 0.850 779 Q CB -0.252 28.484 28.738 -0.004 0.000 0.901 779 Q HN 0.548 nan 8.270 nan 0.000 0.429 780 F N 1.685 121.572 119.950 -0.104 0.000 2.084 780 F HA -0.170 4.357 4.527 -0.001 0.000 0.296 780 F C 1.907 177.635 175.800 -0.119 0.000 1.111 780 F CA 1.443 59.389 58.000 -0.089 0.000 1.224 780 F CB 0.070 39.024 39.000 -0.076 0.000 0.991 780 F HN -0.183 nan 8.300 nan 0.000 0.471 781 K N 0.334 120.728 120.400 -0.011 0.000 2.113 781 K HA -0.228 4.092 4.320 -0.001 0.000 0.208 781 K C 1.790 178.286 176.600 -0.174 0.000 1.047 781 K CA 1.969 58.184 56.287 -0.119 0.000 0.928 781 K CB -0.326 32.123 32.500 -0.086 0.000 0.716 781 K HN 0.444 nan 8.250 nan 0.000 0.446 782 E N 0.440 120.557 120.200 -0.139 0.000 2.401 782 E HA -0.157 4.193 4.350 -0.001 0.000 0.199 782 E C 1.609 178.114 176.600 -0.159 0.000 1.023 782 E CA 0.630 56.963 56.400 -0.112 0.000 0.859 782 E CB -0.039 29.617 29.700 -0.072 0.000 0.780 782 E HN 0.326 nan 8.360 nan 0.000 0.523 783 L N 0.448 121.502 121.223 -0.282 0.000 2.270 783 L HA -0.010 4.329 4.340 -0.001 0.000 0.210 783 L C 0.707 177.411 176.870 -0.277 0.000 1.104 783 L CA 0.026 54.698 54.840 -0.280 0.000 0.804 783 L CB -0.046 41.776 42.059 -0.395 0.000 0.937 783 L HN 0.081 nan 8.230 nan 0.000 0.450 784 L N 0.499 121.512 121.223 -0.349 0.000 2.456 784 L HA 0.035 4.374 4.340 -0.001 0.000 0.272 784 L C 1.546 178.325 176.870 -0.152 0.000 1.189 784 L CA 0.728 55.391 54.840 -0.295 0.000 0.846 784 L CB 0.654 42.572 42.059 -0.235 0.000 1.111 784 L HN 0.229 nan 8.230 nan 0.000 0.475 785 T N -0.418 114.035 114.554 -0.167 0.000 3.031 785 T HA 0.086 4.435 4.350 -0.001 0.000 0.254 785 T C 0.739 175.423 174.700 -0.027 0.000 1.060 785 T CA 0.162 62.190 62.100 -0.120 0.000 1.135 785 T CB 0.235 68.983 68.868 -0.200 0.000 0.896 785 T HN 0.228 nan 8.240 nan 0.000 0.472 786 K N 2.015 122.446 120.400 0.051 0.000 2.203 786 K HA 0.530 4.849 4.320 -0.001 0.000 0.251 786 K C -0.326 176.430 176.600 0.260 0.000 0.944 786 K CA -0.827 55.565 56.287 0.175 0.000 0.829 786 K CB 1.620 34.307 32.500 0.312 0.000 1.125 786 K HN 0.402 nan 8.250 nan 0.000 0.430 787 K N 0.093 120.618 120.400 0.208 0.000 2.090 787 K HA 0.835 5.155 4.320 -0.001 0.000 0.249 787 K C 0.173 176.884 176.600 0.186 0.000 0.995 787 K CA -0.704 55.698 56.287 0.192 0.000 0.914 787 K CB 1.206 33.767 32.500 0.101 0.000 1.057 787 K HN 0.574 nan 8.250 nan 0.000 0.462 788 G N -0.376 108.491 108.800 0.111 0.000 2.334 788 G HA2 0.013 3.972 3.960 -0.001 0.000 0.315 788 G HA3 0.013 3.972 3.960 -0.001 0.000 0.315 788 G C -1.466 173.311 174.900 -0.205 0.000 1.284 788 G CA -0.735 44.306 45.100 -0.100 0.000 0.985 788 G HN 0.556 nan 8.290 nan 0.000 0.504 789 S N -0.109 115.348 115.700 -0.404 0.000 2.429 789 S HA 0.791 5.260 4.470 -0.001 0.000 0.302 789 S C -1.018 173.208 174.600 -0.622 0.000 1.115 789 S CA -0.384 57.614 58.200 -0.336 0.000 1.095 789 S CB 0.192 63.268 63.200 -0.206 0.000 0.987 789 S HN 0.503 nan 8.310 nan 0.000 0.474 790 Y N 1.859 122.004 120.300 -0.257 0.000 2.602 790 Y HA 0.573 5.122 4.550 -0.001 0.000 0.342 790 Y C 0.589 176.061 175.900 -0.713 0.000 1.029 790 Y CA -1.134 56.666 58.100 -0.500 0.000 1.080 790 Y CB 1.281 39.349 38.460 -0.653 0.000 1.284 790 Y HN 0.392 nan 8.280 nan 0.000 0.485 791 R N 0.833 121.045 120.500 -0.480 0.000 2.532 791 R HA 0.482 4.821 4.340 -0.001 0.000 0.295 791 R C -1.869 173.974 176.300 -0.761 0.000 0.968 791 R CA -0.962 54.774 56.100 -0.607 0.000 0.916 791 R CB 1.379 31.428 30.300 -0.417 0.000 1.124 791 R HN 0.644 nan 8.270 nan 0.000 0.463 792 Y N 2.081 122.079 120.300 -0.504 0.000 2.341 792 Y HA 0.368 4.917 4.550 -0.001 0.000 0.338 792 Y C -0.636 174.818 175.900 -0.744 0.000 0.965 792 Y CA -0.760 57.028 58.100 -0.520 0.000 1.108 792 Y CB 1.312 39.572 38.460 -0.332 0.000 1.180 792 Y HN 0.437 nan 8.280 nan 0.000 0.458 793 Y N 2.360 122.354 120.300 -0.510 0.000 2.485 793 Y HA 0.693 5.242 4.550 -0.002 0.000 0.345 793 Y C -1.154 174.436 175.900 -0.518 0.000 0.998 793 Y CA -1.433 56.458 58.100 -0.347 0.000 1.059 793 Y CB 1.812 40.156 38.460 -0.193 0.000 1.234 793 Y HN 0.380 nan 8.280 nan 0.000 0.461 794 F N 1.088 121.278 119.950 0.401 0.000 2.557 794 F HA 0.419 4.945 4.527 -0.001 0.000 0.316 794 F C 0.007 175.799 175.800 -0.015 0.000 1.141 794 F CA -1.476 56.665 58.000 0.234 0.000 0.922 794 F CB 1.822 40.839 39.000 0.029 0.000 1.194 794 F HN 0.293 nan 8.300 nan 0.000 0.443 795 K N 2.624 122.922 120.400 -0.169 0.000 2.397 795 K HA 0.270 4.590 4.320 -0.001 0.000 0.265 795 K C -0.266 176.088 176.600 -0.411 0.000 0.982 795 K CA 0.321 56.142 56.287 -0.777 0.000 0.931 795 K CB 0.702 32.644 32.500 -0.930 0.000 0.943 795 K HN 0.748 nan 8.250 nan 0.000 0.501 796 K N 0.090 120.162 120.400 -0.548 0.000 2.870 796 K HA 0.129 4.448 4.320 -0.001 0.000 0.290 796 K C -1.689 174.847 176.600 -0.106 0.000 1.070 796 K CA -0.770 55.430 56.287 -0.144 0.000 0.843 796 K CB 1.030 33.486 32.500 -0.074 0.000 1.475 796 K HN 0.333 nan 8.250 nan 0.000 0.359 797 V N -0.489 119.483 119.914 0.097 0.000 2.532 797 V HA 0.754 4.873 4.120 -0.001 0.000 0.295 797 V C -0.458 175.660 176.094 0.041 0.000 1.041 797 V CA -0.446 61.924 62.300 0.116 0.000 0.926 797 V CB 1.493 33.424 31.823 0.180 0.000 0.992 797 V HN 0.603 nan 8.190 nan 0.000 0.457 798 S N 1.739 117.465 115.700 0.044 0.000 2.561 798 S HA 0.421 4.891 4.470 -0.001 0.000 0.303 798 S C 0.333 175.003 174.600 0.116 0.000 1.110 798 S CA -0.393 57.843 58.200 0.060 0.000 1.034 798 S CB 1.383 64.593 63.200 0.016 0.000 1.010 798 S HN 1.023 nan 8.310 nan 0.000 0.482 799 D N 1.850 122.312 120.400 0.105 0.000 2.339 799 D HA -0.039 4.601 4.640 -0.001 0.000 0.217 799 D C 0.628 176.996 176.300 0.112 0.000 1.050 799 D CA 0.160 54.216 54.000 0.094 0.000 0.856 799 D CB 0.200 41.039 40.800 0.066 0.000 0.922 799 D HN 0.755 nan 8.370 nan 0.000 0.518 800 E N -0.966 119.342 120.200 0.181 0.000 2.526 800 E HA 0.257 4.606 4.350 -0.001 0.000 0.208 800 E C -0.153 176.575 176.600 0.213 0.000 0.997 800 E CA -0.440 56.072 56.400 0.188 0.000 0.961 800 E CB 0.225 30.059 29.700 0.224 0.000 1.030 800 E HN 0.101 nan 8.360 nan 0.000 0.483 801 F N 0.873 120.834 119.950 0.017 0.000 2.679 801 F HA 0.383 4.909 4.527 -0.001 0.000 0.341 801 F C 0.117 175.925 175.800 0.015 0.000 1.095 801 F CA -1.197 56.812 58.000 0.015 0.000 1.004 801 F CB 1.572 40.580 39.000 0.014 0.000 1.388 801 F HN -0.188 nan 8.300 nan 0.000 0.505 802 D N -0.857 119.661 120.400 0.197 0.000 2.387 802 D HA 0.121 4.760 4.640 -0.001 0.000 0.255 802 D C 0.252 176.629 176.300 0.128 0.000 1.081 802 D CA -0.076 53.985 54.000 0.102 0.000 0.994 802 D CB 1.464 42.287 40.800 0.038 0.000 1.127 802 D HN 0.704 nan 8.370 nan 0.000 0.513 803 C N 0.903 120.251 119.300 0.081 0.000 3.955 803 C HA -0.205 4.254 4.460 -0.001 0.000 0.293 803 C C 1.573 176.612 174.990 0.080 0.000 1.523 803 C CA 1.431 60.492 59.018 0.072 0.000 2.083 803 C CB -1.897 25.879 27.740 0.061 0.000 1.292 803 C HN 0.993 nan 8.230 nan 0.000 0.752 804 G N -2.212 106.646 108.800 0.097 0.000 4.686 804 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.235 804 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.235 804 G C -0.035 174.910 174.900 0.076 0.000 1.589 804 G CA 0.168 45.328 45.100 0.100 0.000 1.172 804 G HN 1.258 nan 8.290 nan 0.000 0.660 805 V N 2.140 122.055 119.914 0.001 0.000 3.134 805 V HA 0.802 4.921 4.120 -0.001 0.000 0.313 805 V C 1.044 177.013 176.094 -0.209 0.000 1.069 805 V CA -0.010 62.187 62.300 -0.172 0.000 1.048 805 V CB 1.315 32.888 31.823 -0.416 0.000 1.119 805 V HN 1.732 nan 8.190 nan 0.000 0.461 806 V N -1.190 118.525 119.914 -0.332 0.000 3.160 806 V HA 0.675 4.795 4.120 -0.001 0.000 0.310 806 V C -1.377 174.489 176.094 -0.380 0.000 1.181 806 V CA -0.914 61.193 62.300 -0.321 0.000 1.047 806 V CB 2.235 33.800 31.823 -0.430 0.000 1.068 806 V HN 0.558 nan 8.190 nan 0.000 0.441 807 F N 1.216 121.067 119.950 -0.165 0.000 2.332 807 F HA 0.538 5.064 4.527 -0.001 0.000 0.368 807 F C 0.542 176.348 175.800 0.010 0.000 1.110 807 F CA -0.067 57.884 58.000 -0.081 0.000 1.087 807 F CB 1.301 40.229 39.000 -0.119 0.000 1.235 807 F HN 0.735 nan 8.300 nan 0.000 0.470 808 E N 3.383 123.693 120.200 0.183 0.000 2.289 808 E HA 0.057 4.407 4.350 -0.001 0.000 0.278 808 E C -0.250 176.479 176.600 0.215 0.000 1.032 808 E CA -0.367 56.125 56.400 0.154 0.000 0.854 808 E CB 0.728 30.481 29.700 0.088 0.000 1.046 808 E HN 0.502 nan 8.360 nan 0.000 0.409 809 E N 2.842 123.121 120.200 0.132 0.000 2.354 809 E HA 0.191 4.540 4.350 -0.001 0.000 0.269 809 E C -1.204 175.403 176.600 0.012 0.000 1.036 809 E CA -0.393 55.961 56.400 -0.078 0.000 0.876 809 E CB 1.274 30.837 29.700 -0.229 0.000 1.009 809 E HN 0.249 nan 8.360 nan 0.000 0.416 810 V N 5.237 125.175 119.914 0.040 0.000 2.483 810 V HA 0.284 4.404 4.120 -0.001 0.000 0.297 810 V C 0.644 176.792 176.094 0.090 0.000 1.027 810 V CA -0.576 61.787 62.300 0.106 0.000 0.855 810 V CB 1.615 33.572 31.823 0.223 0.000 0.995 810 V HN 0.694 nan 8.190 nan 0.000 0.424 811 R N 1.541 122.075 120.500 0.056 0.000 2.084 811 R HA 0.274 4.613 4.340 -0.001 0.000 0.209 811 R C 0.505 176.840 176.300 0.059 0.000 1.173 811 R CA 0.458 56.597 56.100 0.066 0.000 1.053 811 R CB 0.311 30.629 30.300 0.031 0.000 0.948 811 R HN 0.718 nan 8.270 nan 0.000 0.460 812 E N 0.928 121.147 120.200 0.033 0.000 2.283 812 E HA 0.022 4.372 4.350 -0.001 0.000 0.278 812 E C -0.319 176.284 176.600 0.005 0.000 1.027 812 E CA -0.171 56.241 56.400 0.020 0.000 0.843 812 E CB 1.407 31.116 29.700 0.014 0.000 1.062 812 E HN 0.151 nan 8.360 nan 0.000 0.401 813 D N 1.910 122.311 120.400 0.001 0.000 2.092 813 D HA -0.170 4.469 4.640 -0.001 0.000 0.193 813 D C 0.805 177.094 176.300 -0.018 0.000 0.994 813 D CA 1.241 55.233 54.000 -0.013 0.000 0.828 813 D CB 0.181 40.977 40.800 -0.007 0.000 0.963 813 D HN 0.414 nan 8.370 nan 0.000 0.450 814 E N 0.264 120.457 120.200 -0.012 0.000 2.461 814 E HA 0.137 4.487 4.350 -0.001 0.000 0.196 814 E C -0.214 176.374 176.600 -0.020 0.000 1.129 814 E CA -0.080 56.311 56.400 -0.015 0.000 0.902 814 E CB -0.028 29.667 29.700 -0.009 0.000 0.963 814 E HN 0.191 nan 8.360 nan 0.000 0.503 815 A N 1.108 123.913 122.820 -0.025 0.000 2.310 815 A HA 0.409 4.728 4.320 -0.001 0.000 0.299 815 A C 0.124 177.676 177.584 -0.054 0.000 1.147 815 A CA -0.563 51.456 52.037 -0.029 0.000 0.818 815 A CB 0.636 19.625 19.000 -0.018 0.000 1.096 815 A HN 0.055 nan 8.150 nan 0.000 0.495 816 I N 2.735 123.273 120.570 -0.054 0.000 2.371 816 I HA 0.166 4.335 4.170 -0.001 0.000 0.290 816 I C 0.191 176.239 176.117 -0.114 0.000 1.028 816 I CA -0.020 61.235 61.300 -0.075 0.000 1.345 816 I CB 0.433 38.403 38.000 -0.050 0.000 1.407 816 I HN 0.492 nan 8.210 nan 0.000 0.501 817 L N 8.054 129.160 121.223 -0.196 0.000 2.397 817 L HA 0.280 4.619 4.340 -0.001 0.000 0.271 817 L C -1.715 175.041 176.870 -0.189 0.000 1.148 817 L CA -1.598 53.050 54.840 -0.320 0.000 0.825 817 L CB 0.125 41.790 42.059 -0.657 0.000 1.117 817 L HN 0.386 nan 8.230 nan 0.000 0.456 818 P HA 0.100 nan 4.420 nan 0.000 0.270 818 P C -0.728 176.565 177.300 -0.011 0.000 1.223 818 P CA -0.227 62.855 63.100 -0.030 0.000 0.785 818 P CB 1.124 32.836 31.700 0.021 0.000 0.923 819 V N 2.278 122.213 119.914 0.035 0.000 2.667 819 V HA 0.471 4.591 4.120 -0.001 0.000 0.308 819 V C -0.459 175.735 176.094 0.166 0.000 1.048 819 V CA -0.383 61.960 62.300 0.072 0.000 0.928 819 V CB 1.359 33.201 31.823 0.031 0.000 1.004 819 V HN 0.472 nan 8.190 nan 0.000 0.444 820 F N 2.565 122.510 119.950 -0.009 0.000 2.579 820 F HA 0.469 4.995 4.527 -0.001 0.000 0.325 820 F C 0.534 176.334 175.800 -0.000 0.000 1.162 820 F CA -0.803 57.189 58.000 -0.013 0.000 0.946 820 F CB 1.296 40.282 39.000 -0.024 0.000 1.211 820 F HN 0.783 nan 8.300 nan 0.000 0.447 821 E N 4.572 124.482 120.200 -0.484 0.000 2.269 821 E HA -0.322 4.028 4.350 -0.001 0.000 0.223 821 E C 0.369 176.895 176.600 -0.123 0.000 1.244 821 E CA 1.178 57.361 56.400 -0.362 0.000 0.713 821 E CB -0.909 28.516 29.700 -0.459 0.000 1.178 821 E HN 0.914 nan 8.360 nan 0.000 0.370 822 E N -2.848 117.310 120.200 -0.069 0.000 4.086 822 E HA -0.260 4.089 4.350 -0.001 0.000 0.363 822 E C 0.256 176.865 176.600 0.015 0.000 0.616 822 E CA 1.717 58.103 56.400 -0.024 0.000 1.293 822 E CB -0.525 29.156 29.700 -0.032 0.000 1.747 822 E HN 0.381 nan 8.360 nan 0.000 0.405 823 K N 0.261 120.690 120.400 0.047 0.000 2.245 823 K HA 0.657 4.976 4.320 -0.001 0.000 0.234 823 K C -0.170 176.503 176.600 0.122 0.000 1.021 823 K CA -0.722 55.618 56.287 0.088 0.000 0.898 823 K CB 1.248 33.814 32.500 0.111 0.000 1.163 823 K HN -0.082 nan 8.250 nan 0.000 0.459 824 I N 2.563 123.211 120.570 0.130 0.000 2.339 824 I HA 0.315 4.484 4.170 -0.001 0.000 0.290 824 I C -0.643 175.630 176.117 0.260 0.000 0.994 824 I CA -0.432 60.956 61.300 0.147 0.000 1.191 824 I CB 0.931 38.978 38.000 0.078 0.000 1.343 824 I HN 0.303 nan 8.210 nan 0.000 0.458 825 I N 5.941 126.704 120.570 0.323 0.000 2.439 825 I HA 0.469 4.638 4.170 -0.001 0.000 0.283 825 I C 0.221 176.690 176.117 0.586 0.000 1.023 825 I CA -0.384 61.156 61.300 0.399 0.000 1.100 825 I CB 1.848 40.034 38.000 0.310 0.000 1.238 825 I HN 0.584 nan 8.210 nan 0.000 0.445 826 G N 5.635 114.809 108.800 0.624 0.000 2.448 826 G HA2 0.547 4.506 3.960 -0.001 0.000 0.324 826 G HA3 0.547 4.506 3.960 -0.001 0.000 0.324 826 G C -0.895 174.199 174.900 0.325 0.000 1.203 826 G CA -0.609 44.688 45.100 0.328 0.000 0.954 826 G HN 0.379 nan 8.290 nan 0.000 0.480 827 K N 1.633 122.047 120.400 0.023 0.000 2.293 827 K HA 0.379 4.699 4.320 -0.001 0.000 0.267 827 K C -0.756 175.826 176.600 -0.030 0.000 1.010 827 K CA -0.567 55.694 56.287 -0.043 0.000 0.875 827 K CB 2.399 34.586 32.500 -0.521 0.000 1.106 827 K HN 0.214 nan 8.250 nan 0.000 0.450 828 V N 3.795 123.754 119.914 0.076 0.000 2.407 828 V HA 0.198 4.317 4.120 -0.001 0.000 0.278 828 V C 0.021 176.035 176.094 -0.134 0.000 1.037 828 V CA -0.433 61.837 62.300 -0.049 0.000 0.900 828 V CB 1.211 32.992 31.823 -0.070 0.000 0.983 828 V HN 0.614 nan 8.190 nan 0.000 0.459 829 E N 3.591 123.736 120.200 -0.091 0.000 2.246 829 E HA 0.351 4.700 4.350 -0.001 0.000 0.266 829 E C -0.748 175.879 176.600 0.046 0.000 0.880 829 E CA -0.834 55.549 56.400 -0.029 0.000 0.762 829 E CB 2.726 32.436 29.700 0.016 0.000 1.180 829 E HN 0.571 nan 8.360 nan 0.000 0.416 830 K N 1.689 122.103 120.400 0.023 0.000 2.270 830 K HA 0.277 4.597 4.320 -0.001 0.000 0.276 830 K C -0.222 176.276 176.600 -0.170 0.000 1.023 830 K CA -0.442 55.755 56.287 -0.150 0.000 0.955 830 K CB 0.757 33.152 32.500 -0.176 0.000 0.975 830 K HN 0.193 nan 8.250 nan 0.000 0.471 831 V N 4.018 123.789 119.914 -0.237 0.000 2.834 831 V HA 0.206 4.325 4.120 -0.001 0.000 0.301 831 V C -0.118 175.892 176.094 -0.140 0.000 1.066 831 V CA -0.372 61.831 62.300 -0.161 0.000 1.052 831 V CB 0.906 32.632 31.823 -0.163 0.000 1.021 831 V HN 1.086 nan 8.190 nan 0.000 0.480 832 D N 0.000 120.342 120.400 -0.096 0.000 6.856 832 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 832 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 832 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 832 D HN 0.000 nan 8.370 nan 0.000 0.683