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 2fgv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPN PVNIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 Q N 0.687 120.494 119.800 0.012 0.000 2.307 2 Q HA 0.588 4.938 4.340 0.017 0.000 0.262 2 Q C -0.925 175.085 176.000 0.016 0.000 0.961 2 Q CA -0.751 55.059 55.803 0.011 0.000 0.882 2 Q CB 0.852 29.603 28.738 0.022 0.000 1.264 2 Q HN 0.306 nan 8.270 nan 0.000 0.446 3 I N 4.522 125.094 120.570 0.004 0.000 2.355 3 I HA 0.207 4.387 4.170 0.017 0.000 0.288 3 I C 0.686 176.800 176.117 -0.004 0.000 0.999 3 I CA -0.369 60.935 61.300 0.007 0.000 1.163 3 I CB 0.923 38.919 38.000 -0.007 0.000 1.316 3 I HN 0.766 nan 8.210 nan 0.000 0.454 4 T N 3.952 118.518 114.554 0.019 0.000 2.788 4 T HA 0.567 4.927 4.350 0.017 0.000 0.280 4 T C 0.692 175.332 174.700 -0.100 0.000 0.984 4 T CA -0.526 61.549 62.100 -0.041 0.000 0.972 4 T CB 1.507 70.420 68.868 0.074 0.000 1.039 4 T HN 0.469 nan 8.240 nan 0.000 0.530 5 L N -0.660 120.388 121.223 -0.292 0.000 3.014 5 L HA 0.332 4.682 4.340 0.017 0.000 0.263 5 L C 1.249 177.969 176.870 -0.250 0.000 1.207 5 L CA -0.577 54.115 54.840 -0.246 0.000 1.017 5 L CB -0.171 41.727 42.059 -0.267 0.000 1.360 5 L HN 0.757 nan 8.230 nan 0.000 0.560 6 W N 1.721 123.013 121.300 -0.012 0.000 2.342 6 W HA -0.133 4.537 4.660 0.017 0.000 0.297 6 W C 1.602 178.114 176.519 -0.012 0.000 1.213 6 W CA 0.979 58.317 57.345 -0.012 0.000 1.251 6 W CB -0.076 29.380 29.460 -0.008 0.000 1.136 6 W HN 0.079 nan 8.180 nan 0.000 0.526 7 K N 0.711 121.228 120.400 0.196 0.000 2.352 7 K HA 0.529 4.859 4.320 0.017 0.000 0.240 7 K C -0.215 176.412 176.600 0.045 0.000 1.017 7 K CA -1.078 55.271 56.287 0.104 0.000 0.851 7 K CB 0.286 32.843 32.500 0.095 0.000 1.261 7 K HN -0.058 nan 8.250 nan 0.000 0.451 8 R N 1.898 122.414 120.500 0.026 0.000 2.537 8 R HA 0.046 4.396 4.340 0.017 0.000 0.281 8 R C -1.837 174.467 176.300 0.007 0.000 0.988 8 R CA -0.980 55.124 56.100 0.006 0.000 1.077 8 R CB 0.306 30.608 30.300 0.003 0.000 0.932 8 R HN 0.497 nan 8.270 nan 0.000 0.409 9 P HA 0.043 nan 4.420 nan 0.000 0.237 9 P C -0.709 176.589 177.300 -0.003 0.000 1.788 9 P CA 0.239 63.336 63.100 -0.005 0.000 1.061 9 P CB 0.057 31.744 31.700 -0.020 0.000 1.967 10 L N 2.991 124.216 121.223 0.004 0.000 2.276 10 L HA 0.435 4.785 4.340 0.017 0.000 0.286 10 L C 0.919 177.792 176.870 0.006 0.000 1.061 10 L CA -0.675 54.166 54.840 0.003 0.000 0.807 10 L CB 1.429 43.491 42.059 0.005 0.000 1.177 10 L HN 0.115 nan 8.230 nan 0.000 0.429 11 V N -0.460 119.456 119.914 0.004 0.000 3.158 11 V HA 0.623 4.753 4.120 0.017 0.000 0.311 11 V C -0.108 175.991 176.094 0.008 0.000 1.181 11 V CA -0.686 61.619 62.300 0.008 0.000 1.054 11 V CB 1.997 33.825 31.823 0.008 0.000 1.085 11 V HN 0.596 nan 8.190 nan 0.000 0.446 12 T N 3.613 118.174 114.554 0.012 0.000 2.856 12 T HA 0.690 5.050 4.350 0.017 0.000 0.292 12 T C -0.007 174.700 174.700 0.013 0.000 0.980 12 T CA 0.108 62.214 62.100 0.010 0.000 1.091 12 T CB 0.552 69.427 68.868 0.012 0.000 0.936 12 T HN 0.949 nan 8.240 nan 0.000 0.503 13 I N 0.069 120.643 120.570 0.007 0.000 2.957 13 I HA 0.769 4.949 4.170 0.017 0.000 0.310 13 I C -0.453 175.666 176.117 0.003 0.000 1.063 13 I CA -1.479 59.826 61.300 0.008 0.000 1.033 13 I CB 2.214 40.216 38.000 0.003 0.000 1.230 13 I HN 0.380 nan 8.210 nan 0.000 0.447 14 R N 4.215 124.717 120.500 0.003 0.000 2.437 14 R HA 0.744 5.094 4.340 0.017 0.000 0.310 14 R C -1.779 174.516 176.300 -0.008 0.000 0.955 14 R CA -0.676 55.422 56.100 -0.003 0.000 0.851 14 R CB 1.836 32.135 30.300 -0.000 0.000 1.161 14 R HN 0.900 nan 8.270 nan 0.000 0.446 15 I N 2.881 123.440 120.570 -0.017 0.000 2.607 15 I HA 0.363 4.543 4.170 0.017 0.000 0.290 15 I C 0.484 176.580 176.117 -0.034 0.000 1.129 15 I CA 0.081 61.365 61.300 -0.027 0.000 1.042 15 I CB 1.999 39.977 38.000 -0.037 0.000 1.242 15 I HN 0.882 nan 8.210 nan 0.000 0.421 16 G N 4.565 113.344 108.800 -0.035 0.000 2.258 16 G HA2 -0.168 3.802 3.960 0.017 0.000 0.274 16 G HA3 -0.168 3.802 3.960 0.017 0.000 0.274 16 G C 1.084 175.971 174.900 -0.023 0.000 1.021 16 G CA 0.576 45.656 45.100 -0.033 0.000 0.798 16 G HN 2.115 nan 8.290 nan 0.000 0.507 17 G N -2.121 106.669 108.800 -0.017 0.000 2.184 17 G HA2 -0.270 3.700 3.960 0.017 0.000 0.264 17 G HA3 -0.270 3.700 3.960 0.017 0.000 0.264 17 G C 0.281 175.173 174.900 -0.013 0.000 0.975 17 G CA 1.245 46.337 45.100 -0.012 0.000 0.642 17 G HN 1.146 nan 8.290 nan 0.000 0.536 18 Q N -0.540 119.249 119.800 -0.017 0.000 2.257 18 Q HA 0.726 5.076 4.340 0.017 0.000 0.262 18 Q C 0.091 176.082 176.000 -0.015 0.000 0.997 18 Q CA -0.815 54.979 55.803 -0.016 0.000 0.873 18 Q CB 1.825 30.550 28.738 -0.021 0.000 1.312 18 Q HN 0.320 nan 8.270 nan 0.000 0.450 19 L N 1.839 123.055 121.223 -0.011 0.000 2.307 19 L HA 0.507 4.857 4.340 0.017 0.000 0.282 19 L C -0.190 176.674 176.870 -0.011 0.000 1.051 19 L CA -0.297 54.538 54.840 -0.008 0.000 0.804 19 L CB 0.787 42.843 42.059 -0.005 0.000 1.197 19 L HN 0.441 nan 8.230 nan 0.000 0.431 20 K N 1.755 122.149 120.400 -0.010 0.000 2.480 20 K HA 0.413 4.743 4.320 0.017 0.000 0.258 20 K C -1.217 175.379 176.600 -0.007 0.000 0.990 20 K CA -0.889 55.391 56.287 -0.011 0.000 0.857 20 K CB 2.772 35.262 32.500 -0.017 0.000 1.384 20 K HN 0.458 nan 8.250 nan 0.000 0.446 21 E N 0.884 121.080 120.200 -0.007 0.000 2.216 21 E HA 0.566 4.926 4.350 0.017 0.000 0.279 21 E C -1.564 175.032 176.600 -0.006 0.000 0.997 21 E CA -0.584 55.814 56.400 -0.004 0.000 0.817 21 E CB 1.349 31.047 29.700 -0.003 0.000 1.096 21 E HN 0.619 nan 8.360 nan 0.000 0.393 22 A N 3.904 126.722 122.820 -0.005 0.000 2.572 22 A HA 0.482 4.812 4.320 0.017 0.000 0.295 22 A C -1.790 175.790 177.584 -0.007 0.000 1.072 22 A CA -0.789 51.244 52.037 -0.007 0.000 0.691 22 A CB 1.350 20.346 19.000 -0.007 0.000 1.291 22 A HN 0.571 nan 8.150 nan 0.000 0.404 23 L N 1.827 123.044 121.223 -0.010 0.000 2.265 23 L HA 0.520 4.870 4.340 0.017 0.000 0.288 23 L C -0.663 176.198 176.870 -0.015 0.000 1.058 23 L CA -0.208 54.625 54.840 -0.012 0.000 0.809 23 L CB 0.493 42.543 42.059 -0.015 0.000 1.179 23 L HN 0.582 nan 8.230 nan 0.000 0.429 24 L N 5.146 126.360 121.223 -0.016 0.000 2.369 24 L HA 0.252 4.602 4.340 0.017 0.000 0.279 24 L C -0.322 176.534 176.870 -0.024 0.000 1.108 24 L CA 0.067 54.895 54.840 -0.020 0.000 0.852 24 L CB 0.280 42.325 42.059 -0.024 0.000 1.169 24 L HN 0.599 nan 8.230 nan 0.000 0.452 25 D N 1.934 122.320 120.400 -0.022 0.000 2.375 25 D HA 0.093 4.743 4.640 0.017 0.000 0.259 25 D C 1.145 177.431 176.300 -0.023 0.000 1.235 25 D CA -0.351 53.634 54.000 -0.025 0.000 0.924 25 D CB 1.289 42.075 40.800 -0.023 0.000 1.143 25 D HN 0.588 nan 8.370 nan 0.000 0.529 26 T N -0.614 113.925 114.554 -0.026 0.000 3.007 26 T HA 0.012 4.372 4.350 0.017 0.000 0.270 26 T C 1.692 176.379 174.700 -0.020 0.000 1.107 26 T CA 0.758 62.845 62.100 -0.021 0.000 1.118 26 T CB 0.080 68.936 68.868 -0.020 0.000 0.889 26 T HN 0.275 nan 8.240 nan 0.000 0.506 27 G N 0.603 109.388 108.800 -0.026 0.000 2.985 27 G HA2 0.505 4.475 3.960 0.017 0.000 0.209 27 G HA3 0.505 4.475 3.960 0.017 0.000 0.209 27 G C 0.401 175.284 174.900 -0.028 0.000 1.165 27 G CA 0.002 45.086 45.100 -0.028 0.000 0.776 27 G HN 0.810 nan 8.290 nan 0.000 0.541 28 A N 0.363 123.168 122.820 -0.024 0.000 2.260 28 A HA 0.533 4.863 4.320 0.017 0.000 0.314 28 A C 0.653 178.229 177.584 -0.014 0.000 1.257 28 A CA -0.484 51.539 52.037 -0.023 0.000 0.871 28 A CB 0.881 19.868 19.000 -0.022 0.000 1.166 28 A HN 0.036 nan 8.150 nan 0.000 0.522 29 D N 0.901 121.294 120.400 -0.012 0.000 2.144 29 D HA -0.052 4.598 4.640 0.017 0.000 0.199 29 D C 0.058 176.361 176.300 0.004 0.000 0.984 29 D CA 1.597 55.596 54.000 -0.002 0.000 0.834 29 D CB 0.251 41.053 40.800 0.003 0.000 0.955 29 D HN 0.616 nan 8.370 nan 0.000 0.465 30 D N -0.769 119.633 120.400 0.002 0.000 2.414 30 D HA 0.270 4.920 4.640 0.017 0.000 0.241 30 D C -0.373 175.932 176.300 0.008 0.000 1.008 30 D CA -0.300 53.706 54.000 0.011 0.000 1.001 30 D CB 1.610 42.421 40.800 0.017 0.000 1.277 30 D HN -0.261 nan 8.370 nan 0.000 0.538 31 T N 0.598 115.162 114.554 0.016 0.000 2.749 31 T HA 0.438 4.798 4.350 0.017 0.000 0.287 31 T C -0.221 174.489 174.700 0.016 0.000 0.970 31 T CA -0.489 61.618 62.100 0.013 0.000 0.980 31 T CB 0.822 69.700 68.868 0.016 0.000 0.924 31 T HN 0.028 nan 8.240 nan 0.000 0.456 32 V N 5.697 125.615 119.914 0.006 0.000 2.443 32 V HA 0.484 4.614 4.120 0.017 0.000 0.293 32 V C -0.263 175.828 176.094 -0.004 0.000 1.021 32 V CA -0.884 61.420 62.300 0.005 0.000 0.848 32 V CB 1.372 33.193 31.823 -0.003 0.000 0.998 32 V HN 0.734 nan 8.190 nan 0.000 0.424 33 L N 2.935 124.156 121.223 -0.004 0.000 2.334 33 L HA 0.584 4.934 4.340 0.017 0.000 0.272 33 L C 0.570 177.426 176.870 -0.023 0.000 1.020 33 L CA -0.780 54.050 54.840 -0.018 0.000 0.812 33 L CB 1.667 43.709 42.059 -0.030 0.000 1.264 33 L HN 0.591 nan 8.230 nan 0.000 0.439 34 E N 0.610 120.793 120.200 -0.028 0.000 2.438 34 E HA -0.048 4.312 4.350 0.017 0.000 0.261 34 E C -0.348 176.228 176.600 -0.041 0.000 1.103 34 E CA -0.197 56.185 56.400 -0.030 0.000 0.959 34 E CB 0.430 30.113 29.700 -0.028 0.000 0.958 34 E HN 0.354 nan 8.360 nan 0.000 0.447 35 E N 2.591 122.766 120.200 -0.042 0.000 2.652 35 E HA -0.061 4.299 4.350 0.017 0.000 0.255 35 E C -0.836 175.727 176.600 -0.062 0.000 0.952 35 E CA 0.833 57.202 56.400 -0.053 0.000 0.947 35 E CB 0.023 29.695 29.700 -0.046 0.000 0.912 35 E HN 0.422 nan 8.360 nan 0.000 0.489 36 M N 2.842 122.392 119.600 -0.084 0.000 2.414 36 M HA 0.420 4.910 4.480 0.017 0.000 0.287 36 M C -1.028 175.195 176.300 -0.130 0.000 1.181 36 M CA -0.928 54.313 55.300 -0.098 0.000 0.933 36 M CB 1.704 34.239 32.600 -0.108 0.000 1.732 36 M HN 0.129 nan 8.290 nan 0.000 0.486 37 N N 3.244 121.883 118.700 -0.102 0.000 3.322 37 N HA 0.413 5.163 4.740 0.017 0.000 0.290 37 N C -1.237 174.208 175.510 -0.108 0.000 1.297 37 N CA -0.140 52.861 53.050 -0.083 0.000 1.167 37 N CB -0.125 38.342 38.487 -0.034 0.000 1.434 37 N HN 0.761 nan 8.380 nan 0.000 0.526 38 L N 2.300 123.368 121.223 -0.257 0.000 2.485 38 L HA 0.204 4.554 4.340 0.017 0.000 0.275 38 L C -1.382 175.442 176.870 -0.077 0.000 1.207 38 L CA -1.189 53.467 54.840 -0.306 0.000 0.855 38 L CB 0.100 41.712 42.059 -0.744 0.000 1.114 38 L HN 0.242 nan 8.230 nan 0.000 0.485 39 P HA 0.305 nan 4.420 nan 0.000 0.272 39 P C 0.097 177.524 177.300 0.212 0.000 1.230 39 P CA 0.163 63.325 63.100 0.104 0.000 0.788 39 P CB 1.045 32.780 31.700 0.059 0.000 0.949 40 G N 0.573 109.513 108.800 0.233 0.000 2.566 40 G HA2 -0.109 3.861 3.960 0.017 0.000 0.599 40 G HA3 -0.109 3.861 3.960 0.017 0.000 0.599 40 G C -1.042 174.030 174.900 0.287 0.000 1.292 40 G CA -0.849 44.386 45.100 0.225 0.000 0.922 40 G HN 0.610 nan 8.290 nan 0.000 0.514 41 K N 0.140 120.639 120.400 0.164 0.000 2.202 41 K HA 0.498 4.828 4.320 0.017 0.000 0.264 41 K C 0.245 176.872 176.600 0.045 0.000 1.010 41 K CA 0.351 56.659 56.287 0.035 0.000 0.940 41 K CB 0.924 33.396 32.500 -0.046 0.000 0.983 41 K HN 0.691 nan 8.250 nan 0.000 0.475 42 W N -1.369 119.787 121.300 -0.240 0.000 3.075 42 W HA 0.623 5.290 4.660 0.012 0.000 0.334 42 W C -1.263 175.106 176.519 -0.249 0.000 1.243 42 W CA -1.028 56.045 57.345 -0.453 0.000 1.170 42 W CB 0.430 29.312 29.460 -0.963 0.000 1.452 42 W HN 0.484 nan 8.180 nan 0.000 0.572 43 K N 1.486 121.902 120.400 0.027 0.000 2.316 43 K HA 0.722 5.052 4.320 0.017 0.000 0.251 43 K C -3.068 173.670 176.600 0.230 0.000 0.934 43 K CA -1.679 54.588 56.287 -0.034 0.000 0.802 43 K CB 1.046 33.523 32.500 -0.039 0.000 1.171 43 K HN 0.279 nan 8.250 nan 0.000 0.426 44 P HA 0.282 nan 4.420 nan 0.000 0.268 44 P C -0.864 176.515 177.300 0.132 0.000 1.205 44 P CA -0.162 63.088 63.100 0.249 0.000 0.771 44 P CB 0.674 32.480 31.700 0.177 0.000 0.858 45 K N 2.206 122.682 120.400 0.127 0.000 2.532 45 K HA 0.582 4.912 4.320 0.017 0.000 0.265 45 K C -1.325 175.341 176.600 0.109 0.000 0.948 45 K CA -0.722 55.624 56.287 0.098 0.000 0.842 45 K CB 1.550 34.105 32.500 0.091 0.000 1.392 45 K HN 0.368 nan 8.250 nan 0.000 0.436 46 M N 5.053 124.729 119.600 0.126 0.000 2.243 46 M HA 0.455 4.945 4.480 0.017 0.000 0.324 46 M C -0.508 175.981 176.300 0.315 0.000 1.031 46 M CA -0.911 54.510 55.300 0.202 0.000 0.949 46 M CB 1.444 34.142 32.600 0.162 0.000 1.615 46 M HN 0.523 nan 8.290 nan 0.000 0.430 47 I N -0.587 120.141 120.570 0.264 0.000 2.740 47 I HA 1.070 5.250 4.170 0.017 0.000 0.303 47 I C -0.320 175.644 176.117 -0.254 0.000 1.044 47 I CA -0.734 60.623 61.300 0.095 0.000 1.064 47 I CB 2.244 40.254 38.000 0.016 0.000 1.249 47 I HN 0.654 nan 8.210 nan 0.000 0.433 48 G N 1.424 109.801 108.800 -0.704 0.000 2.658 48 G HA2 0.843 4.813 3.960 0.017 0.000 0.292 48 G HA3 0.843 4.813 3.960 0.017 0.000 0.292 48 G C -0.879 173.703 174.900 -0.530 0.000 1.320 48 G CA -0.519 43.896 45.100 -1.141 0.000 0.933 48 G HN 1.148 nan 8.290 nan 0.000 0.476 49 G N -1.082 107.477 108.800 -0.401 0.000 2.588 49 G HA2 0.417 4.387 3.960 0.017 0.000 0.281 49 G HA3 0.417 4.387 3.960 0.017 0.000 0.281 49 G C -0.876 173.930 174.900 -0.157 0.000 1.223 49 G CA -0.807 44.163 45.100 -0.217 0.000 0.871 49 G HN 0.602 nan 8.290 nan 0.000 0.492 50 I N 1.985 122.497 120.570 -0.097 0.000 2.683 50 I HA 0.278 4.458 4.170 0.017 0.000 0.286 50 I C 1.721 177.804 176.117 -0.057 0.000 1.175 50 I CA 2.385 63.647 61.300 -0.063 0.000 1.429 50 I CB 0.221 38.194 38.000 -0.046 0.000 1.371 50 I HN 1.542 nan 8.210 nan 0.000 0.569 51 G N 4.114 112.893 108.800 -0.035 0.000 2.217 51 G HA2 -0.077 3.893 3.960 0.017 0.000 0.246 51 G HA3 -0.077 3.893 3.960 0.017 0.000 0.246 51 G C 0.571 175.469 174.900 -0.004 0.000 0.990 51 G CA 0.078 45.167 45.100 -0.018 0.000 0.627 51 G HN 1.600 nan 8.290 nan 0.000 0.522 52 G N -1.395 107.388 108.800 -0.028 0.000 2.306 52 G HA2 0.391 4.361 3.960 0.017 0.000 0.262 52 G HA3 0.391 4.361 3.960 0.017 0.000 0.262 52 G C -0.620 174.242 174.900 -0.063 0.000 1.263 52 G CA -0.177 44.944 45.100 0.036 0.000 1.088 52 G HN 1.067 nan 8.290 nan 0.000 0.489 53 F N 0.830 120.782 119.950 0.004 0.000 2.425 53 F HA 0.797 5.334 4.527 0.016 0.000 0.331 53 F C 1.060 176.864 175.800 0.006 0.000 1.085 53 F CA -0.245 57.759 58.000 0.006 0.000 1.028 53 F CB 1.722 40.726 39.000 0.008 0.000 1.177 53 F HN 0.620 nan 8.300 nan 0.000 0.487 54 I N -0.879 119.784 120.570 0.155 0.000 2.785 54 I HA 0.581 4.761 4.170 0.017 0.000 0.302 54 I C -1.343 174.842 176.117 0.113 0.000 1.069 54 I CA -1.206 60.154 61.300 0.100 0.000 1.045 54 I CB 2.219 40.241 38.000 0.037 0.000 1.236 54 I HN 0.382 nan 8.210 nan 0.000 0.429 55 K N 3.723 124.172 120.400 0.081 0.000 2.234 55 K HA 0.631 4.961 4.320 0.017 0.000 0.282 55 K C -0.604 176.023 176.600 0.045 0.000 1.039 55 K CA -0.659 55.673 56.287 0.074 0.000 0.928 55 K CB 1.874 34.413 32.500 0.065 0.000 1.039 55 K HN 0.596 nan 8.250 nan 0.000 0.470 56 V N -0.311 119.634 119.914 0.050 0.000 3.130 56 V HA 0.566 4.696 4.120 0.017 0.000 0.310 56 V C -0.853 175.248 176.094 0.011 0.000 1.158 56 V CA -1.367 60.942 62.300 0.016 0.000 1.029 56 V CB 1.968 33.810 31.823 0.032 0.000 1.057 56 V HN 0.677 nan 8.190 nan 0.000 0.436 57 R N 1.714 122.169 120.500 -0.075 0.000 2.294 57 R HA 0.489 4.839 4.340 0.017 0.000 0.319 57 R C -0.701 175.582 176.300 -0.028 0.000 0.984 57 R CA -0.441 55.567 56.100 -0.154 0.000 0.861 57 R CB 1.856 31.736 30.300 -0.700 0.000 1.104 57 R HN 0.901 nan 8.270 nan 0.000 0.451 58 Q N 3.440 123.259 119.800 0.032 0.000 2.303 58 Q HA 0.219 4.569 4.340 0.017 0.000 0.257 58 Q C -1.470 174.492 176.000 -0.062 0.000 0.941 58 Q CA -0.445 55.385 55.803 0.045 0.000 0.931 58 Q CB 0.749 29.529 28.738 0.070 0.000 1.215 58 Q HN 0.508 nan 8.270 nan 0.000 0.437 59 Y N 2.255 122.625 120.300 0.118 0.000 2.352 59 Y HA 0.331 4.889 4.550 0.014 0.000 0.339 59 Y C -0.281 175.664 175.900 0.074 0.000 0.992 59 Y CA -0.850 57.318 58.100 0.112 0.000 1.100 59 Y CB 1.603 40.111 38.460 0.080 0.000 1.192 59 Y HN 0.589 nan 8.280 nan 0.000 0.458 60 D N 2.536 123.053 120.400 0.195 0.000 2.217 60 D HA 0.168 4.818 4.640 0.017 0.000 0.248 60 D C -0.293 176.073 176.300 0.110 0.000 1.008 60 D CA -0.225 53.848 54.000 0.123 0.000 0.914 60 D CB 1.169 42.017 40.800 0.080 0.000 1.182 60 D HN 0.462 nan 8.370 nan 0.000 0.451 61 Q N 0.342 120.188 119.800 0.078 0.000 2.452 61 Q HA -0.166 4.184 4.340 0.017 0.000 0.318 61 Q C -0.648 175.387 176.000 0.058 0.000 1.386 61 Q CA 0.645 56.483 55.803 0.059 0.000 0.872 61 Q CB -1.060 27.708 28.738 0.050 0.000 1.151 61 Q HN 0.406 nan 8.270 nan 0.000 0.417 62 I N 1.298 121.903 120.570 0.059 0.000 2.315 62 I HA 0.262 4.442 4.170 0.017 0.000 0.291 62 I C -1.859 174.272 176.117 0.024 0.000 1.006 62 I CA -2.459 58.864 61.300 0.039 0.000 1.265 62 I CB 0.922 38.941 38.000 0.032 0.000 1.387 62 I HN -0.125 nan 8.210 nan 0.000 0.475 63 P HA 0.135 nan 4.420 nan 0.000 0.267 63 P C -0.698 176.606 177.300 0.007 0.000 1.205 63 P CA 0.064 63.171 63.100 0.012 0.000 0.765 63 P CB 0.638 32.343 31.700 0.009 0.000 0.828 64 V N 3.462 123.383 119.914 0.012 0.000 2.525 64 V HA 0.290 4.420 4.120 0.017 0.000 0.299 64 V C 0.019 176.125 176.094 0.020 0.000 1.034 64 V CA -0.594 61.712 62.300 0.010 0.000 0.863 64 V CB 1.770 33.599 31.823 0.010 0.000 0.999 64 V HN 0.463 nan 8.190 nan 0.000 0.423 65 E N 4.303 124.515 120.200 0.019 0.000 2.156 65 E HA 0.626 4.986 4.350 0.017 0.000 0.279 65 E C -1.342 175.281 176.600 0.039 0.000 0.965 65 E CA -0.616 55.803 56.400 0.032 0.000 0.789 65 E CB 1.401 31.113 29.700 0.021 0.000 1.098 65 E HN 0.649 nan 8.360 nan 0.000 0.397 66 I N 4.364 124.973 120.570 0.066 0.000 2.382 66 I HA 0.161 4.341 4.170 0.017 0.000 0.285 66 I C -0.156 176.022 176.117 0.102 0.000 1.007 66 I CA -0.647 60.688 61.300 0.059 0.000 1.142 66 I CB 1.234 39.256 38.000 0.037 0.000 1.289 66 I HN 0.728 nan 8.210 nan 0.000 0.453 67 C N 5.444 124.792 119.300 0.080 0.000 4.114 67 C HA -0.162 4.308 4.460 0.017 0.000 0.300 67 C C 1.655 176.745 174.990 0.167 0.000 1.423 67 C CA 0.711 59.795 59.018 0.110 0.000 2.034 67 C CB -2.592 25.214 27.740 0.110 0.000 1.299 67 C HN 1.317 nan 8.230 nan 0.000 0.727 68 G N -1.032 107.821 108.800 0.090 0.000 2.179 68 G HA2 -0.252 3.718 3.960 0.017 0.000 0.260 68 G HA3 -0.252 3.718 3.960 0.017 0.000 0.260 68 G C -0.105 174.758 174.900 -0.062 0.000 0.977 68 G CA 0.575 45.681 45.100 0.010 0.000 0.641 68 G HN 0.884 nan 8.290 nan 0.000 0.533 69 H N 0.980 120.051 119.070 0.002 0.000 2.519 69 H HA 0.334 4.896 4.556 0.009 0.000 0.316 69 H C 0.228 175.558 175.328 0.002 0.000 1.065 69 H CA -0.379 55.670 56.048 0.003 0.000 1.264 69 H CB 0.930 30.694 29.762 0.003 0.000 1.413 69 H HN 0.230 nan 8.280 nan 0.000 0.465 70 K N 2.056 122.498 120.400 0.070 0.000 2.249 70 K HA 0.551 4.881 4.320 0.017 0.000 0.280 70 K C -0.335 176.296 176.600 0.052 0.000 1.033 70 K CA -0.394 55.920 56.287 0.045 0.000 0.946 70 K CB 1.340 33.850 32.500 0.017 0.000 1.005 70 K HN 0.584 nan 8.250 nan 0.000 0.469 71 A N 3.136 125.981 122.820 0.041 0.000 2.532 71 A HA 0.825 5.155 4.320 0.017 0.000 0.290 71 A C -1.434 176.166 177.584 0.027 0.000 1.143 71 A CA -0.826 51.231 52.037 0.035 0.000 0.728 71 A CB 1.326 20.346 19.000 0.034 0.000 1.317 71 A HN 0.777 nan 8.150 nan 0.000 0.414 72 I N -0.286 120.299 120.570 0.026 0.000 2.649 72 I HA 0.661 4.841 4.170 0.017 0.000 0.289 72 I C -0.230 175.905 176.117 0.030 0.000 1.222 72 I CA 0.408 61.724 61.300 0.027 0.000 1.046 72 I CB 1.798 39.813 38.000 0.025 0.000 1.272 72 I HN 1.368 nan 8.210 nan 0.000 0.425 73 G N 3.745 112.567 108.800 0.035 0.000 2.348 73 G HA2 0.263 4.233 3.960 0.017 0.000 0.296 73 G HA3 0.263 4.233 3.960 0.017 0.000 0.296 73 G C -1.321 173.611 174.900 0.055 0.000 1.258 73 G CA -0.515 44.610 45.100 0.041 0.000 0.868 73 G HN 0.457 nan 8.290 nan 0.000 0.488 74 T N 0.741 115.330 114.554 0.058 0.000 2.851 74 T HA 0.499 4.859 4.350 0.017 0.000 0.298 74 T C 0.363 175.110 174.700 0.078 0.000 0.977 74 T CA 0.358 62.505 62.100 0.078 0.000 1.126 74 T CB 0.880 69.789 68.868 0.068 0.000 0.916 74 T HN 1.509 nan 8.240 nan 0.000 0.529 75 V N 2.508 122.490 119.914 0.113 0.000 2.735 75 V HA 0.738 4.868 4.120 0.017 0.000 0.310 75 V C -0.850 175.336 176.094 0.153 0.000 1.061 75 V CA -1.168 61.192 62.300 0.100 0.000 0.913 75 V CB 1.497 33.357 31.823 0.060 0.000 1.005 75 V HN 0.742 nan 8.190 nan 0.000 0.428 76 L N 4.342 125.628 121.223 0.105 0.000 2.329 76 L HA 0.740 5.090 4.340 0.017 0.000 0.279 76 L C -0.617 176.301 176.870 0.081 0.000 1.014 76 L CA -0.896 54.008 54.840 0.106 0.000 0.814 76 L CB 2.012 44.109 42.059 0.065 0.000 1.257 76 L HN 0.521 nan 8.230 nan 0.000 0.424 77 V N 1.943 121.911 119.914 0.089 0.000 2.417 77 V HA 0.842 4.972 4.120 0.017 0.000 0.291 77 V C 0.421 176.506 176.094 -0.014 0.000 1.024 77 V CA -0.225 62.093 62.300 0.030 0.000 0.861 77 V CB 1.400 33.250 31.823 0.046 0.000 0.985 77 V HN 0.964 nan 8.190 nan 0.000 0.436 78 G N 4.588 113.375 108.800 -0.022 0.000 2.827 78 G HA2 0.654 4.624 3.960 0.017 0.000 0.296 78 G HA3 0.654 4.624 3.960 0.017 0.000 0.296 78 G C -2.727 172.157 174.900 -0.026 0.000 1.362 78 G CA -0.797 44.289 45.100 -0.024 0.000 0.809 78 G HN 0.422 nan 8.290 nan 0.000 0.522 79 P HA 0.120 nan 4.420 nan 0.000 0.261 79 P C -0.307 176.983 177.300 -0.016 0.000 1.352 79 P CA -0.366 62.723 63.100 -0.018 0.000 0.891 79 P CB -0.129 31.564 31.700 -0.012 0.000 1.383 80 N N 1.331 120.021 118.700 -0.017 0.000 2.482 80 N HA 0.060 4.810 4.740 0.017 0.000 0.260 80 N C -1.613 173.886 175.510 -0.017 0.000 1.236 80 N CA -1.294 51.745 53.050 -0.018 0.000 0.938 80 N CB 0.026 38.502 38.487 -0.019 0.000 1.128 80 N HN 0.023 nan 8.380 nan 0.000 0.448 81 P HA 0.018 nan 4.420 nan 0.000 0.231 81 P C 0.248 177.539 177.300 -0.014 0.000 1.168 81 P CA 0.501 63.592 63.100 -0.014 0.000 0.779 81 P CB 0.612 32.304 31.700 -0.012 0.000 0.844 82 V N 0.462 120.367 119.914 -0.016 0.000 2.925 82 V HA 0.386 4.516 4.120 0.017 0.000 0.311 82 V C -1.095 174.989 176.094 -0.016 0.000 1.104 82 V CA -1.149 61.142 62.300 -0.015 0.000 0.954 82 V CB 2.201 34.015 31.823 -0.014 0.000 1.022 82 V HN -0.139 nan 8.190 nan 0.000 0.427 83 N N 5.684 124.375 118.700 -0.016 0.000 2.497 83 N HA 0.420 5.170 4.740 0.017 0.000 0.271 83 N C -0.415 175.087 175.510 -0.014 0.000 1.142 83 N CA 0.088 53.129 53.050 -0.015 0.000 0.965 83 N CB 1.331 39.809 38.487 -0.016 0.000 1.077 83 N HN 0.785 nan 8.380 nan 0.000 0.462 84 I N -0.879 119.683 120.570 -0.013 0.000 2.465 84 I HA 0.474 4.654 4.170 0.017 0.000 0.291 84 I C -0.821 175.290 176.117 -0.009 0.000 1.014 84 I CA -0.914 60.378 61.300 -0.013 0.000 1.093 84 I CB 1.557 39.546 38.000 -0.017 0.000 1.267 84 I HN 0.078 nan 8.210 nan 0.000 0.431 85 I N 5.788 126.352 120.570 -0.010 0.000 2.297 85 I HA 0.486 4.666 4.170 0.017 0.000 0.291 85 I C 0.911 177.023 176.117 -0.008 0.000 1.033 85 I CA 0.031 61.328 61.300 -0.006 0.000 1.253 85 I CB 0.571 38.567 38.000 -0.007 0.000 1.396 85 I HN 0.883 nan 8.210 nan 0.000 0.476 86 G N 5.756 114.553 108.800 -0.004 0.000 2.642 86 G HA2 0.412 4.382 3.960 0.017 0.000 0.291 86 G HA3 0.412 4.382 3.960 0.017 0.000 0.291 86 G C 0.822 175.720 174.900 -0.003 0.000 1.345 86 G CA -0.531 44.566 45.100 -0.005 0.000 1.043 86 G HN 0.554 nan 8.290 nan 0.000 0.528 87 R N 0.125 120.623 120.500 -0.002 0.000 2.152 87 R HA -0.113 4.237 4.340 0.017 0.000 0.232 87 R C 2.368 178.671 176.300 0.004 0.000 1.117 87 R CA 1.278 57.377 56.100 -0.001 0.000 0.981 87 R CB -0.136 30.164 30.300 -0.000 0.000 0.870 87 R HN 0.684 nan 8.270 nan 0.000 0.451 88 N N 1.326 120.031 118.700 0.009 0.000 2.205 88 N HA -0.197 4.553 4.740 0.017 0.000 0.186 88 N C 1.514 177.033 175.510 0.014 0.000 1.015 88 N CA 1.509 54.567 53.050 0.014 0.000 0.862 88 N CB -0.280 38.219 38.487 0.019 0.000 0.986 88 N HN 0.301 nan 8.380 nan 0.000 0.429 89 L N -0.310 120.920 121.223 0.011 0.000 2.357 89 L HA 0.218 4.568 4.340 0.017 0.000 0.211 89 L C 2.448 179.321 176.870 0.005 0.000 1.075 89 L CA 0.012 54.859 54.840 0.012 0.000 0.830 89 L CB -0.199 41.868 42.059 0.013 0.000 0.996 89 L HN -0.018 nan 8.230 nan 0.000 0.467 90 L N 0.342 121.564 121.223 -0.002 0.000 2.079 90 L HA -0.193 4.157 4.340 0.017 0.000 0.210 90 L C 2.835 179.698 176.870 -0.012 0.000 1.081 90 L CA 1.979 56.811 54.840 -0.013 0.000 0.752 90 L CB -1.031 41.019 42.059 -0.016 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.303 111.249 114.554 -0.003 0.000 2.788 91 T HA -0.234 4.126 4.350 0.017 0.000 0.268 91 T C 1.739 176.442 174.700 0.005 0.000 1.044 91 T CA 1.049 63.149 62.100 -0.000 0.000 1.139 91 T CB -0.322 68.548 68.868 0.004 0.000 0.867 91 T HN 0.403 nan 8.240 nan 0.000 0.454 92 Q N 0.977 120.784 119.800 0.010 0.000 2.224 92 Q HA 0.109 4.459 4.340 0.017 0.000 0.203 92 Q C 2.282 178.300 176.000 0.029 0.000 0.970 92 Q CA 1.228 57.043 55.803 0.021 0.000 0.865 92 Q CB -0.437 28.316 28.738 0.025 0.000 0.922 92 Q HN 0.850 nan 8.270 nan 0.000 0.445 93 I N -4.311 116.268 120.570 0.015 0.000 3.875 93 I HA 0.396 4.576 4.170 0.017 0.000 0.329 93 I C 0.743 176.838 176.117 -0.036 0.000 1.295 93 I CA 0.374 61.680 61.300 0.010 0.000 1.129 93 I CB 0.103 38.084 38.000 -0.032 0.000 1.008 93 I HN 0.120 nan 8.210 nan 0.000 0.413 94 G N 1.578 110.367 108.800 -0.018 0.000 2.160 94 G HA2 -0.300 3.670 3.960 0.017 0.000 0.244 94 G HA3 -0.300 3.670 3.960 0.017 0.000 0.244 94 G C 0.182 175.056 174.900 -0.043 0.000 1.022 94 G CA 0.096 45.183 45.100 -0.020 0.000 0.741 94 G HN 0.589 nan 8.290 nan 0.000 0.508 95 C N 2.003 121.273 119.300 -0.050 0.000 2.514 95 C HA 0.794 5.264 4.460 0.017 0.000 0.392 95 C C 1.196 176.169 174.990 -0.029 0.000 1.294 95 C CA 0.721 59.708 59.018 -0.052 0.000 1.957 95 C CB -0.422 27.285 27.740 -0.055 0.000 2.541 95 C HN 1.024 nan 8.230 nan 0.000 0.569 96 T N 4.567 119.107 114.554 -0.024 0.000 2.916 96 T HA 0.625 4.985 4.350 0.017 0.000 0.292 96 T C -0.779 173.922 174.700 0.003 0.000 1.055 96 T CA -0.809 61.285 62.100 -0.009 0.000 1.009 96 T CB 1.031 69.893 68.868 -0.010 0.000 1.118 96 T HN 0.586 nan 8.240 nan 0.000 0.497 97 L N 1.923 123.161 121.223 0.025 0.000 2.307 97 L HA 0.565 4.915 4.340 0.017 0.000 0.282 97 L C -0.401 176.521 176.870 0.087 0.000 1.051 97 L CA -0.764 54.113 54.840 0.063 0.000 0.804 97 L CB 0.973 43.090 42.059 0.097 0.000 1.197 97 L HN 0.731 nan 8.230 nan 0.000 0.431 98 N N 3.048 121.818 118.700 0.116 0.000 2.310 98 N HA 0.719 5.469 4.740 0.017 0.000 0.292 98 N C -1.187 174.451 175.510 0.212 0.000 1.049 98 N CA -0.486 52.612 53.050 0.080 0.000 0.849 98 N CB 1.988 40.489 38.487 0.022 0.000 1.532 98 N HN 0.403 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.931 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574