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 2wdn_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.409 176.300 0.181 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 F N 0.951 120.906 119.950 0.008 0.000 2.562 2 F HA 0.862 5.389 4.527 0.000 0.000 0.166 2 F C 0.114 175.922 175.800 0.014 0.000 1.393 2 F CA 1.066 59.073 58.000 0.011 0.000 1.127 2 F CB 0.088 39.094 39.000 0.010 0.000 1.844 2 F HN 0.942 nan 8.300 nan 0.000 0.372 3 A N 0.297 123.117 122.820 0.001 0.000 2.435 3 A HA 0.129 4.449 4.320 0.000 0.000 0.686 3 A C -1.115 176.322 177.584 -0.245 0.000 0.138 3 A CA -0.050 51.947 52.037 -0.066 0.000 0.024 3 A CB -1.721 17.251 19.000 -0.046 0.000 3.974 3 A HN 0.641 nan 8.150 nan 0.000 0.548 4 I N 2.130 122.657 120.570 -0.072 0.000 2.719 4 I HA 0.308 4.478 4.170 0.000 0.000 0.275 4 I C 0.272 176.384 176.117 -0.008 0.000 1.228 4 I CA -0.525 60.738 61.300 -0.063 0.000 1.035 4 I CB 1.357 39.356 38.000 -0.003 0.000 1.286 4 I HN 0.845 nan 8.210 nan 0.000 0.531 5 V N 5.138 125.057 119.914 0.009 0.000 2.924 5 V HA 0.267 4.387 4.120 0.000 0.000 0.305 5 V C 0.028 176.153 176.094 0.051 0.000 1.073 5 V CA 0.294 62.619 62.300 0.041 0.000 1.098 5 V CB 1.653 33.512 31.823 0.061 0.000 1.000 5 V HN 0.676 nan 8.190 nan 0.000 0.484 6 K N 3.244 123.669 120.400 0.042 0.000 2.270 6 K HA 0.673 4.993 4.320 0.000 0.000 0.255 6 K C -0.910 175.726 176.600 0.060 0.000 0.936 6 K CA -0.320 55.978 56.287 0.018 0.000 0.809 6 K CB 1.805 34.303 32.500 -0.003 0.000 1.131 6 K HN 0.919 nan 8.250 nan 0.000 0.427 7 T N 0.942 115.540 114.554 0.074 0.000 2.843 7 T HA 0.362 4.712 4.350 0.000 0.000 0.337 7 T C 0.014 174.791 174.700 0.128 0.000 1.754 7 T CA 0.479 62.646 62.100 0.111 0.000 1.052 7 T CB 0.711 69.671 68.868 0.154 0.000 1.588 7 T HN 0.902 nan 8.240 nan 0.000 0.493 8 G N 0.766 109.627 108.800 0.101 0.000 2.200 8 G HA2 0.063 4.023 3.960 0.000 0.000 0.267 8 G HA3 0.063 4.023 3.960 0.000 0.000 0.267 8 G C 1.590 176.526 174.900 0.060 0.000 0.993 8 G CA 1.541 46.699 45.100 0.097 0.000 0.701 8 G HN 2.351 nan 8.290 nan 0.000 0.524 9 G N -2.005 106.812 108.800 0.028 0.000 2.195 9 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 9 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 9 G C 0.314 175.189 174.900 -0.043 0.000 0.984 9 G CA 1.336 46.436 45.100 -0.001 0.000 0.633 9 G HN 1.058 nan 8.290 nan 0.000 0.525 10 K N -0.478 119.870 120.400 -0.088 0.000 2.261 10 K HA 0.818 5.138 4.320 0.000 0.000 0.242 10 K C 0.034 176.415 176.600 -0.364 0.000 1.083 10 K CA -0.722 55.425 56.287 -0.234 0.000 0.880 10 K CB 1.265 33.576 32.500 -0.315 0.000 1.353 10 K HN 0.251 nan 8.250 nan 0.000 0.486 11 Q N -0.105 119.355 119.800 -0.566 0.000 2.495 11 Q HA 0.493 4.833 4.340 0.000 0.000 0.287 11 Q C -1.457 174.078 176.000 -0.776 0.000 1.078 11 Q CA -0.950 54.559 55.803 -0.490 0.000 0.793 11 Q CB 2.150 30.769 28.738 -0.198 0.000 1.459 11 Q HN 0.417 nan 8.270 nan 0.000 0.422 12 Y N -0.811 119.464 120.300 -0.041 0.000 2.638 12 Y HA 0.471 5.021 4.550 0.000 0.000 0.339 12 Y C -0.499 175.336 175.900 -0.108 0.000 1.084 12 Y CA -1.153 56.910 58.100 -0.062 0.000 1.068 12 Y CB 1.647 40.072 38.460 -0.059 0.000 1.294 12 Y HN 0.465 nan 8.280 nan 0.000 0.480 13 R N 2.031 122.548 120.500 0.028 0.000 2.666 13 R HA 0.533 4.873 4.340 0.000 0.000 0.275 13 R C -1.061 175.136 176.300 -0.171 0.000 1.266 13 R CA -0.426 55.565 56.100 -0.182 0.000 1.401 13 R CB -0.211 29.949 30.300 -0.233 0.000 1.145 13 R HN 0.614 nan 8.270 nan 0.000 0.581 14 V N -0.677 119.156 119.914 -0.134 0.000 3.385 14 V HA 0.523 4.643 4.120 0.000 0.000 0.301 14 V C 0.125 176.134 176.094 -0.141 0.000 1.082 14 V CA -0.239 61.995 62.300 -0.110 0.000 1.085 14 V CB 1.244 33.027 31.823 -0.067 0.000 1.152 14 V HN 0.746 nan 8.190 nan 0.000 0.465 15 E N 0.369 120.516 120.200 -0.089 0.000 2.425 15 E HA 0.345 4.695 4.350 0.000 0.000 0.272 15 E C -2.389 174.190 176.600 -0.035 0.000 1.061 15 E CA -1.577 54.786 56.400 -0.061 0.000 0.877 15 E CB 1.802 31.471 29.700 -0.052 0.000 1.590 15 E HN 0.441 nan 8.360 nan 0.000 0.462 16 P HA -0.241 nan 4.420 nan 0.000 0.214 16 P C -0.081 177.207 177.300 -0.021 0.000 0.989 16 P CA 1.823 64.916 63.100 -0.012 0.000 1.008 16 P CB 0.023 31.720 31.700 -0.005 0.000 0.747 17 G N -2.602 106.182 108.800 -0.026 0.000 2.741 17 G HA2 0.538 4.498 3.960 0.000 0.000 0.293 17 G HA3 0.538 4.498 3.960 0.000 0.000 0.293 17 G C -0.710 174.165 174.900 -0.041 0.000 1.457 17 G CA -0.377 44.703 45.100 -0.033 0.000 1.098 17 G HN 0.246 nan 8.290 nan 0.000 0.536 18 L N 0.376 121.566 121.223 -0.055 0.000 1.386 18 L HA 0.611 4.951 4.340 0.000 0.000 0.053 18 L C -0.127 176.689 176.870 -0.089 0.000 1.630 18 L CA 0.313 55.114 54.840 -0.065 0.000 1.044 18 L CB -1.357 40.665 42.059 -0.062 0.000 2.006 18 L HN 0.975 nan 8.230 nan 0.000 0.416 19 K N 0.333 120.668 120.400 -0.109 0.000 5.433 19 K HA -0.094 4.226 4.320 0.000 0.000 0.571 19 K C -0.667 175.826 176.600 -0.178 0.000 2.580 19 K CA 1.512 57.706 56.287 -0.156 0.000 2.029 19 K CB -0.287 32.121 32.500 -0.153 0.000 2.425 19 K HN 0.526 nan 8.250 nan 0.000 0.232 20 L N 1.565 122.641 121.223 -0.245 0.000 2.777 20 L HA 0.666 5.006 4.340 0.000 0.000 0.241 20 L C 0.056 176.729 176.870 -0.328 0.000 1.854 20 L CA -0.235 54.446 54.840 -0.264 0.000 2.070 20 L CB -0.014 41.896 42.059 -0.248 0.000 2.441 20 L HN 0.698 nan 8.230 nan 0.000 0.587 21 R N -0.231 120.048 120.500 -0.369 0.000 2.573 21 R HA 0.661 5.001 4.340 0.000 0.000 0.272 21 R C -0.589 175.570 176.300 -0.235 0.000 1.009 21 R CA -0.500 55.374 56.100 -0.377 0.000 1.059 21 R CB 0.909 30.831 30.300 -0.631 0.000 1.112 21 R HN 0.391 nan 8.270 nan 0.000 0.517 22 V N -2.275 117.579 119.914 -0.099 0.000 3.028 22 V HA 0.368 4.488 4.120 0.000 0.000 0.418 22 V C -0.931 175.219 176.094 0.093 0.000 1.433 22 V CA -0.872 61.417 62.300 -0.019 0.000 1.543 22 V CB -0.380 31.392 31.823 -0.084 0.000 1.329 22 V HN 0.713 nan 8.190 nan 0.000 0.646 23 E N 0.462 120.740 120.200 0.129 0.000 7.553 23 E HA -0.127 4.223 4.350 0.000 0.000 0.436 23 E C -0.180 176.473 176.600 0.087 0.000 0.418 23 E CA 0.297 56.768 56.400 0.118 0.000 0.779 23 E CB 0.046 29.809 29.700 0.106 0.000 0.959 23 E HN 0.646 nan 8.360 nan 0.000 0.263 24 K N 1.643 122.076 120.400 0.054 0.000 2.572 24 K HA -0.068 4.252 4.320 0.000 0.000 0.273 24 K C 0.381 176.971 176.600 -0.017 0.000 0.990 24 K CA 0.911 57.183 56.287 -0.026 0.000 1.097 24 K CB 0.075 32.531 32.500 -0.073 0.000 0.819 24 K HN 0.338 nan 8.250 nan 0.000 0.482 25 L N 2.085 123.280 121.223 -0.047 0.000 2.436 25 L HA 0.127 4.467 4.340 0.000 0.000 0.268 25 L C 0.406 177.263 176.870 -0.022 0.000 0.974 25 L CA -0.723 54.122 54.840 0.008 0.000 0.826 25 L CB 1.828 43.932 42.059 0.075 0.000 1.291 25 L HN 0.505 nan 8.230 nan 0.000 0.406 26 D N 2.262 122.658 120.400 -0.007 0.000 2.490 26 D HA 0.144 4.784 4.640 0.000 0.000 0.255 26 D C 0.370 176.699 176.300 0.048 0.000 1.248 26 D CA 0.180 54.179 54.000 -0.001 0.000 0.887 26 D CB 0.268 41.069 40.800 0.001 0.000 0.978 26 D HN 0.522 nan 8.370 nan 0.000 0.491 27 A N 0.848 123.729 122.820 0.101 0.000 2.260 27 A HA 0.289 4.609 4.320 0.000 0.000 0.308 27 A C 0.527 178.215 177.584 0.173 0.000 1.254 27 A CA -0.643 51.466 52.037 0.120 0.000 0.874 27 A CB 0.465 19.532 19.000 0.111 0.000 1.153 27 A HN 0.303 nan 8.150 nan 0.000 0.527 28 E N 3.368 123.630 120.200 0.103 0.000 2.521 28 E HA -0.099 4.250 4.350 0.000 0.000 0.269 28 E C -1.042 175.579 176.600 0.035 0.000 1.182 28 E CA -0.391 56.060 56.400 0.084 0.000 1.053 28 E CB 0.260 29.984 29.700 0.040 0.000 1.013 28 E HN 0.564 nan 8.360 nan 0.000 0.470 29 P HA -0.215 nan 4.420 nan 0.000 0.209 29 P C 0.758 177.992 177.300 -0.110 0.000 1.167 29 P CA 1.931 64.968 63.100 -0.106 0.000 0.941 29 P CB -0.043 31.626 31.700 -0.053 0.000 0.787 30 G N -1.302 107.464 108.800 -0.057 0.000 3.959 30 G HA2 0.496 4.456 3.960 0.000 0.000 0.298 30 G HA3 0.496 4.456 3.960 0.000 0.000 0.298 30 G C 0.505 175.388 174.900 -0.028 0.000 1.211 30 G CA 0.273 45.344 45.100 -0.049 0.000 1.001 30 G HN 0.547 nan 8.290 nan 0.000 0.561 31 A N -0.030 122.779 122.820 -0.019 0.000 2.296 31 A HA 0.777 5.097 4.320 0.000 0.000 0.276 31 A C 0.350 177.931 177.584 -0.006 0.000 1.356 31 A CA -0.017 52.017 52.037 -0.004 0.000 0.825 31 A CB 0.587 19.594 19.000 0.012 0.000 1.308 31 A HN 0.208 nan 8.150 nan 0.000 0.515 32 T N 0.518 115.072 114.554 0.001 0.000 3.089 32 T HA 0.459 4.809 4.350 0.000 0.000 0.340 32 T C -0.472 174.231 174.700 0.006 0.000 1.008 32 T CA -0.159 61.940 62.100 -0.000 0.000 1.096 32 T CB 0.303 69.169 68.868 -0.003 0.000 1.024 32 T HN 1.158 nan 8.240 nan 0.000 0.477 33 V N 1.094 121.014 119.914 0.010 0.000 2.686 33 V HA 0.642 4.762 4.120 0.000 0.000 0.295 33 V C 0.155 176.256 176.094 0.010 0.000 1.057 33 V CA -0.691 61.618 62.300 0.014 0.000 1.012 33 V CB 1.541 33.377 31.823 0.023 0.000 1.006 33 V HN 0.831 nan 8.190 nan 0.000 0.477 34 E N 3.648 123.855 120.200 0.012 0.000 2.156 34 E HA 0.357 4.707 4.350 0.000 0.000 0.279 34 E C -0.886 175.723 176.600 0.015 0.000 0.965 34 E CA -0.865 55.542 56.400 0.011 0.000 0.789 34 E CB 1.513 31.219 29.700 0.010 0.000 1.098 34 E HN 0.752 nan 8.360 nan 0.000 0.397 35 L N 8.052 129.285 121.223 0.016 0.000 2.598 35 L HA 0.172 4.512 4.340 0.000 0.000 0.241 35 L C -1.550 175.332 176.870 0.020 0.000 1.244 35 L CA -1.480 53.373 54.840 0.022 0.000 1.198 35 L CB 0.048 42.122 42.059 0.026 0.000 1.448 35 L HN 0.560 nan 8.230 nan 0.000 0.406 36 P HA -0.187 nan 4.420 nan 0.000 0.218 36 P C 0.801 178.112 177.300 0.019 0.000 1.150 36 P CA 1.009 64.119 63.100 0.017 0.000 0.841 36 P CB -0.218 31.491 31.700 0.015 0.000 0.784 37 V N -0.722 119.205 119.914 0.021 0.000 2.442 37 V HA 0.154 4.274 4.120 0.000 0.000 0.272 37 V C 0.272 176.380 176.094 0.023 0.000 0.989 37 V CA 0.366 62.679 62.300 0.021 0.000 1.123 37 V CB -1.284 30.555 31.823 0.025 0.000 1.008 37 V HN 0.003 nan 8.190 nan 0.000 0.469 38 L N 5.877 127.114 121.223 0.022 0.000 2.513 38 L HA 0.663 5.003 4.340 0.000 0.000 0.261 38 L C -1.513 175.375 176.870 0.030 0.000 0.945 38 L CA -0.584 54.271 54.840 0.025 0.000 0.848 38 L CB 2.115 44.189 42.059 0.025 0.000 1.334 38 L HN 0.489 nan 8.230 nan 0.000 0.407 39 L N 5.191 126.437 121.223 0.038 0.000 2.393 39 L HA 0.665 5.005 4.340 0.000 0.000 0.260 39 L C -0.183 176.744 176.870 0.095 0.000 1.002 39 L CA -0.803 54.069 54.840 0.053 0.000 0.818 39 L CB 1.659 43.745 42.059 0.045 0.000 1.369 39 L HN 0.599 nan 8.230 nan 0.000 0.412 40 L N 0.424 121.712 121.223 0.108 0.000 0.598 40 L HA -0.068 4.272 4.340 0.000 0.000 0.356 40 L C 0.315 177.310 176.870 0.208 0.000 1.008 40 L CA 1.072 56.013 54.840 0.168 0.000 1.223 40 L CB -1.614 40.622 42.059 0.295 0.000 0.045 40 L HN 0.992 nan 8.230 nan 0.000 0.093 41 G N -1.493 107.446 108.800 0.232 0.000 2.682 41 G HA2 0.593 4.553 3.960 0.000 0.000 0.303 41 G HA3 0.593 4.553 3.960 0.000 0.000 0.303 41 G C 0.405 175.405 174.900 0.167 0.000 1.341 41 G CA 0.117 45.349 45.100 0.220 0.000 0.784 41 G HN 1.136 nan 8.290 nan 0.000 0.497 42 G N -1.020 107.863 108.800 0.139 0.000 3.042 42 G HA2 0.345 4.305 3.960 0.000 0.000 0.212 42 G HA3 0.345 4.305 3.960 0.000 0.000 0.212 42 G C 0.345 175.227 174.900 -0.031 0.000 1.166 42 G CA 0.385 45.514 45.100 0.048 0.000 0.767 42 G HN 0.346 nan 8.290 nan 0.000 0.546 43 E N 0.584 120.774 120.200 -0.017 0.000 2.734 43 E HA 0.174 4.524 4.350 0.000 0.000 0.211 43 E C -0.140 176.440 176.600 -0.034 0.000 0.991 43 E CA -0.367 56.018 56.400 -0.025 0.000 1.065 43 E CB 0.224 29.923 29.700 -0.003 0.000 1.047 43 E HN 0.412 nan 8.360 nan 0.000 0.470 44 K N -0.197 120.168 120.400 -0.058 0.000 4.215 44 K HA -0.112 4.208 4.320 0.000 0.000 0.318 44 K C 0.266 176.856 176.600 -0.016 0.000 1.077 44 K CA 0.682 56.937 56.287 -0.052 0.000 0.979 44 K CB -2.186 30.285 32.500 -0.050 0.000 1.497 44 K HN 0.063 nan 8.250 nan 0.000 0.436 45 T N -0.651 113.907 114.554 0.005 0.000 3.015 45 T HA 0.105 4.455 4.350 0.000 0.000 0.250 45 T C 1.388 176.102 174.700 0.023 0.000 1.057 45 T CA 0.381 62.493 62.100 0.021 0.000 1.066 45 T CB 0.367 69.259 68.868 0.040 0.000 0.959 45 T HN 0.446 nan 8.240 nan 0.000 0.488 46 V N 1.890 121.820 119.914 0.027 0.000 0.697 46 V HA -0.247 3.873 4.120 0.000 0.000 0.092 46 V C -0.559 175.554 176.094 0.031 0.000 0.775 46 V CA 1.466 63.783 62.300 0.028 0.000 3.093 46 V CB -0.533 31.298 31.823 0.013 0.000 0.195 46 V HN 0.743 nan 8.190 nan 0.000 0.062 47 V N -1.793 118.135 119.914 0.023 0.000 2.610 47 V HA 0.821 4.941 4.120 0.000 0.000 0.298 47 V C 0.864 176.967 176.094 0.014 0.000 1.067 47 V CA 0.369 62.682 62.300 0.021 0.000 0.894 47 V CB 0.635 32.471 31.823 0.023 0.000 1.015 47 V HN 1.971 nan 8.190 nan 0.000 0.432 48 G N 4.792 113.600 108.800 0.012 0.000 2.875 48 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 48 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 48 G C 0.678 175.583 174.900 0.008 0.000 1.293 48 G CA 2.187 47.293 45.100 0.009 0.000 0.789 48 G HN 0.906 nan 8.290 nan 0.000 0.677 49 T N 1.181 115.739 114.554 0.008 0.000 3.564 49 T HA 0.309 4.659 4.350 0.000 0.000 0.266 49 T C -1.100 173.605 174.700 0.008 0.000 1.106 49 T CA 0.129 62.233 62.100 0.007 0.000 1.134 49 T CB -0.211 68.661 68.868 0.006 0.000 2.476 49 T HN 0.047 nan 8.240 nan 0.000 0.471 50 P HA 0.159 nan 4.420 nan 0.000 0.222 50 P C -0.238 177.069 177.300 0.012 0.000 1.153 50 P CA 0.581 63.686 63.100 0.009 0.000 0.798 50 P CB 0.142 31.846 31.700 0.005 0.000 0.796 51 V N -1.129 118.793 119.914 0.012 0.000 2.960 51 V HA 0.292 4.412 4.120 0.000 0.000 0.315 51 V C -0.223 175.881 176.094 0.016 0.000 1.087 51 V CA -1.100 61.209 62.300 0.015 0.000 0.982 51 V CB 2.625 34.456 31.823 0.014 0.000 1.039 51 V HN -0.345 nan 8.190 nan 0.000 0.437 52 V N 2.735 122.661 119.914 0.020 0.000 2.322 52 V HA 0.274 4.394 4.120 0.000 0.000 0.258 52 V C 1.095 177.199 176.094 0.017 0.000 1.074 52 V CA 0.300 62.611 62.300 0.020 0.000 0.909 52 V CB -0.117 31.721 31.823 0.025 0.000 1.090 52 V HN 0.978 nan 8.190 nan 0.000 0.486 53 E N 4.520 124.728 120.200 0.014 0.000 2.124 53 E HA -0.241 4.109 4.350 0.000 0.000 0.244 53 E C 1.276 177.884 176.600 0.013 0.000 1.019 53 E CA 1.746 58.154 56.400 0.012 0.000 0.941 53 E CB -0.287 29.419 29.700 0.010 0.000 0.851 53 E HN 0.853 nan 8.360 nan 0.000 0.537 54 G N 0.080 108.888 108.800 0.012 0.000 2.778 54 G HA2 0.379 4.339 3.960 0.000 0.000 0.287 54 G HA3 0.379 4.339 3.960 0.000 0.000 0.287 54 G C -0.874 174.035 174.900 0.015 0.000 0.747 54 G CA 0.396 45.504 45.100 0.012 0.000 1.961 54 G HN 0.424 nan 8.290 nan 0.000 0.539 55 A N 1.609 124.438 122.820 0.016 0.000 2.521 55 A HA 0.666 4.986 4.320 0.000 0.000 0.298 55 A C -0.301 177.294 177.584 0.018 0.000 1.044 55 A CA -0.185 51.864 52.037 0.019 0.000 0.911 55 A CB 0.563 19.577 19.000 0.023 0.000 1.376 55 A HN 1.535 nan 8.150 nan 0.000 0.392 56 S N 0.499 116.209 115.700 0.017 0.000 2.549 56 S HA 0.797 5.267 4.470 0.000 0.000 0.280 56 S C -0.950 173.658 174.600 0.014 0.000 1.109 56 S CA -0.644 57.565 58.200 0.015 0.000 0.905 56 S CB 1.682 64.889 63.200 0.013 0.000 1.081 56 S HN 2.026 nan 8.310 nan 0.000 0.477 57 V N 3.090 123.011 119.914 0.012 0.000 2.357 57 V HA 0.593 4.713 4.120 0.000 0.000 0.284 57 V C -0.668 175.429 176.094 0.004 0.000 1.018 57 V CA -0.526 61.778 62.300 0.007 0.000 0.841 57 V CB 1.073 32.898 31.823 0.004 0.000 0.991 57 V HN 0.896 nan 8.190 nan 0.000 0.437 58 V N 6.846 126.760 119.914 0.001 0.000 2.583 58 V HA 0.761 4.881 4.120 0.000 0.000 0.287 58 V C 0.611 176.700 176.094 -0.008 0.000 1.051 58 V CA 0.464 62.763 62.300 -0.001 0.000 1.010 58 V CB 1.104 32.926 31.823 -0.001 0.000 0.988 58 V HN 1.162 nan 8.190 nan 0.000 0.478 59 A N 4.118 126.932 122.820 -0.010 0.000 2.427 59 A HA 0.673 4.993 4.320 0.000 0.000 0.298 59 A C -0.609 176.964 177.584 -0.018 0.000 1.036 59 A CA -0.652 51.373 52.037 -0.019 0.000 0.701 59 A CB 1.389 20.374 19.000 -0.025 0.000 1.250 59 A HN 0.814 nan 8.150 nan 0.000 0.412 60 E N 1.767 121.952 120.200 -0.025 0.000 2.231 60 E HA 0.477 4.827 4.350 0.000 0.000 0.277 60 E C -1.016 175.563 176.600 -0.035 0.000 0.999 60 E CA -0.525 55.860 56.400 -0.025 0.000 0.827 60 E CB 1.700 31.384 29.700 -0.026 0.000 1.101 60 E HN 0.613 nan 8.360 nan 0.000 0.393 61 V N 6.483 126.376 119.914 -0.034 0.000 2.461 61 V HA 0.050 4.170 4.120 0.000 0.000 0.275 61 V C 0.609 176.654 176.094 -0.080 0.000 1.047 61 V CA -0.311 61.959 62.300 -0.051 0.000 0.955 61 V CB 0.918 32.718 31.823 -0.038 0.000 0.988 61 V HN 0.777 nan 8.190 nan 0.000 0.471 62 L N 6.381 127.550 121.223 -0.090 0.000 2.477 62 L HA 0.519 4.859 4.340 0.000 0.000 0.220 62 L C 1.026 177.825 176.870 -0.119 0.000 1.106 62 L CA 1.336 56.123 54.840 -0.089 0.000 0.851 62 L CB -1.140 40.875 42.059 -0.073 0.000 0.994 62 L HN 0.987 nan 8.230 nan 0.000 0.462 63 G N -1.789 106.898 108.800 -0.188 0.000 2.369 63 G HA2 0.162 4.122 3.960 0.000 0.000 0.293 63 G HA3 0.162 4.122 3.960 0.000 0.000 0.293 63 G C -1.163 173.572 174.900 -0.275 0.000 1.301 63 G CA -0.799 44.126 45.100 -0.293 0.000 0.913 63 G HN 0.060 nan 8.290 nan 0.000 0.540 64 H N -0.699 118.426 119.070 0.092 0.000 2.995 64 H HA 0.866 5.422 4.556 0.000 0.000 0.305 64 H C 0.467 175.880 175.328 0.141 0.000 1.510 64 H CA -0.123 56.007 56.048 0.136 0.000 1.376 64 H CB 1.581 31.379 29.762 0.060 0.000 1.918 64 H HN 1.951 nan 8.280 nan 0.000 0.709 65 G N 0.496 109.373 108.800 0.129 0.000 2.226 65 G HA2 0.149 4.109 3.960 0.000 0.000 0.257 65 G HA3 0.149 4.109 3.960 0.000 0.000 0.257 65 G C -1.305 173.185 174.900 -0.684 0.000 1.732 65 G CA -1.141 43.857 45.100 -0.170 0.000 0.914 65 G HN 0.374 nan 8.290 nan 0.000 0.742 66 R N 0.698 120.950 120.500 -0.413 0.000 2.489 66 R HA 0.467 4.807 4.340 0.000 0.000 0.287 66 R C 1.367 177.380 176.300 -0.477 0.000 1.053 66 R CA 0.849 56.702 56.100 -0.412 0.000 1.036 66 R CB 0.795 30.956 30.300 -0.231 0.000 0.966 66 R HN 0.764 nan 8.270 nan 0.000 0.432 67 G N 1.661 110.188 108.800 -0.455 0.000 2.651 67 G HA2 0.087 4.047 3.960 0.000 0.000 0.260 67 G HA3 0.087 4.047 3.960 0.000 0.000 0.260 67 G C -0.572 174.254 174.900 -0.124 0.000 1.216 67 G CA -0.594 44.364 45.100 -0.235 0.000 0.913 67 G HN 0.404 nan 8.290 nan 0.000 0.535 68 K N 0.085 120.464 120.400 -0.035 0.000 2.472 68 K HA 0.052 4.372 4.320 0.000 0.000 0.280 68 K C 0.714 177.290 176.600 -0.041 0.000 1.028 68 K CA -0.003 56.269 56.287 -0.026 0.000 1.045 68 K CB 0.387 32.892 32.500 0.008 0.000 0.902 68 K HN 0.448 nan 8.250 nan 0.000 0.478 69 K N 4.129 124.499 120.400 -0.049 0.000 2.524 69 K HA 0.043 4.363 4.320 0.000 0.000 0.279 69 K C -0.641 175.954 176.600 -0.008 0.000 0.993 69 K CA 0.391 56.649 56.287 -0.047 0.000 1.030 69 K CB 0.226 32.703 32.500 -0.038 0.000 0.891 69 K HN 0.594 nan 8.250 nan 0.000 0.488 70 I N 5.688 126.268 120.570 0.016 0.000 2.465 70 I HA 0.205 4.375 4.170 0.000 0.000 0.291 70 I C -0.564 175.592 176.117 0.064 0.000 1.014 70 I CA -0.918 60.414 61.300 0.053 0.000 1.093 70 I CB 1.546 39.604 38.000 0.097 0.000 1.267 70 I HN 0.508 nan 8.210 nan 0.000 0.431 71 L N 6.972 128.220 121.223 0.043 0.000 2.265 71 L HA 0.383 4.723 4.340 0.000 0.000 0.288 71 L C -0.310 176.582 176.870 0.038 0.000 1.058 71 L CA -0.851 54.011 54.840 0.037 0.000 0.809 71 L CB 1.312 43.383 42.059 0.020 0.000 1.179 71 L HN 0.369 nan 8.230 nan 0.000 0.429 72 V N 0.904 120.842 119.914 0.040 0.000 2.293 72 V HA 0.486 4.606 4.120 0.000 0.000 0.275 72 V C 0.221 176.329 176.094 0.023 0.000 1.021 72 V CA -0.529 61.790 62.300 0.030 0.000 0.815 72 V CB 0.824 32.660 31.823 0.022 0.000 1.025 72 V HN 0.760 nan 8.190 nan 0.000 0.448 73 S N 3.797 119.512 115.700 0.026 0.000 2.437 73 S HA 0.709 5.179 4.470 0.000 0.000 0.305 73 S C -0.573 174.059 174.600 0.054 0.000 1.109 73 S CA -0.867 57.348 58.200 0.025 0.000 1.099 73 S CB 1.516 64.730 63.200 0.022 0.000 1.004 73 S HN 0.775 nan 8.310 nan 0.000 0.475 74 K N 1.888 122.313 120.400 0.042 0.000 2.164 74 K HA 0.640 4.960 4.320 0.000 0.000 0.258 74 K C -1.493 175.190 176.600 0.139 0.000 0.951 74 K CA -0.601 55.748 56.287 0.103 0.000 0.844 74 K CB 1.470 34.036 32.500 0.109 0.000 1.099 74 K HN 0.677 nan 8.250 nan 0.000 0.435 75 F N 1.906 121.903 119.950 0.080 0.000 2.588 75 F HA 0.363 4.890 4.527 0.000 0.000 0.318 75 F C -1.514 174.398 175.800 0.187 0.000 1.155 75 F CA -0.643 57.414 58.000 0.095 0.000 0.967 75 F CB 1.447 40.467 39.000 0.034 0.000 1.236 75 F HN 0.257 nan 8.300 nan 0.000 0.455 76 K N 5.125 125.268 120.400 -0.427 0.000 2.394 76 K HA 0.759 5.079 4.320 0.000 0.000 0.260 76 K C -0.325 175.857 176.600 -0.697 0.000 0.967 76 K CA -0.804 55.287 56.287 -0.327 0.000 0.855 76 K CB 1.781 34.206 32.500 -0.126 0.000 1.101 76 K HN 0.756 nan 8.250 nan 0.000 0.433 77 A N 2.757 125.348 122.820 -0.381 0.000 2.475 77 A HA 0.064 4.384 4.320 0.000 0.000 0.239 77 A C -0.214 177.302 177.584 -0.114 0.000 1.087 77 A CA 0.095 52.038 52.037 -0.157 0.000 0.779 77 A CB -0.098 18.986 19.000 0.140 0.000 1.036 77 A HN 0.908 nan 8.150 nan 0.000 0.506 78 K N -0.969 119.414 120.400 -0.029 0.000 3.356 78 K HA -0.146 4.174 4.320 0.000 0.000 0.270 78 K C 0.004 176.575 176.600 -0.049 0.000 0.901 78 K CA 0.723 57.000 56.287 -0.017 0.000 0.688 78 K CB -1.441 31.060 32.500 0.001 0.000 1.460 78 K HN 0.710 nan 8.250 nan 0.000 0.458 79 V N -0.294 119.573 119.914 -0.079 0.000 3.799 79 V HA -0.071 4.049 4.120 0.000 0.000 0.274 79 V C -0.436 175.633 176.094 -0.042 0.000 1.719 79 V CA 0.158 62.419 62.300 -0.065 0.000 1.171 79 V CB 0.386 32.155 31.823 -0.090 0.000 0.963 79 V HN 0.524 nan 8.190 nan 0.000 0.383 80 Q N -0.373 119.390 119.800 -0.062 0.000 2.487 80 Q HA -0.244 4.096 4.340 0.000 0.000 0.279 80 Q C -0.478 175.524 176.000 0.003 0.000 1.228 80 Q CA 1.206 56.994 55.803 -0.026 0.000 0.873 80 Q CB -2.291 26.449 28.738 0.004 0.000 1.260 80 Q HN 0.842 nan 8.270 nan 0.000 0.471 81 Y N 0.287 120.457 120.300 -0.216 0.000 2.402 81 Y HA 0.547 5.097 4.550 0.000 0.000 0.332 81 Y C -0.026 175.775 175.900 -0.166 0.000 0.960 81 Y CA -0.873 57.123 58.100 -0.173 0.000 1.228 81 Y CB 0.669 39.019 38.460 -0.184 0.000 1.120 81 Y HN -0.034 nan 8.280 nan 0.000 0.491 82 R N 4.407 124.663 120.500 -0.407 0.000 2.686 82 R HA 0.628 4.968 4.340 0.000 0.000 0.286 82 R C -1.359 174.690 176.300 -0.419 0.000 0.969 82 R CA -0.985 54.948 56.100 -0.278 0.000 0.898 82 R CB 1.528 31.811 30.300 -0.029 0.000 1.183 82 R HN 0.531 nan 8.270 nan 0.000 0.456 83 R N 1.683 121.992 120.500 -0.319 0.000 2.512 83 R HA 0.298 4.638 4.340 0.000 0.000 0.291 83 R C -1.164 175.075 176.300 -0.101 0.000 1.097 83 R CA -0.709 55.242 56.100 -0.247 0.000 0.940 83 R CB 2.098 32.200 30.300 -0.331 0.000 1.198 83 R HN 0.509 nan 8.270 nan 0.000 0.429 84 K N 2.506 122.868 120.400 -0.063 0.000 2.307 84 K HA 0.329 4.649 4.320 0.000 0.000 0.263 84 K C -0.861 175.731 176.600 -0.013 0.000 0.973 84 K CA -0.597 55.675 56.287 -0.026 0.000 0.846 84 K CB 1.052 33.541 32.500 -0.018 0.000 1.100 84 K HN 0.235 nan 8.250 nan 0.000 0.438 85 K N 2.358 122.760 120.400 0.003 0.000 2.463 85 K HA 0.405 4.725 4.320 0.000 0.000 0.255 85 K C -0.923 175.702 176.600 0.041 0.000 0.942 85 K CA -0.513 55.786 56.287 0.019 0.000 0.814 85 K CB 1.808 34.320 32.500 0.020 0.000 1.122 85 K HN 0.607 nan 8.250 nan 0.000 0.425 86 G N 3.209 112.034 108.800 0.042 0.000 2.327 86 G HA2 0.303 4.263 3.960 0.000 0.000 0.302 86 G HA3 0.303 4.263 3.960 0.000 0.000 0.302 86 G C -1.299 173.651 174.900 0.084 0.000 1.113 86 G CA -0.153 44.974 45.100 0.045 0.000 0.921 86 G HN 0.712 nan 8.290 nan 0.000 0.425 87 H N 1.974 121.039 119.070 -0.009 0.000 2.529 87 H HA 0.639 5.195 4.556 0.000 0.000 0.348 87 H C -0.266 175.053 175.328 -0.015 0.000 1.079 87 H CA -0.872 55.170 56.048 -0.010 0.000 1.198 87 H CB 1.159 30.919 29.762 -0.003 0.000 1.521 87 H HN 0.429 nan 8.280 nan 0.000 0.514 88 R N 4.180 124.234 120.500 -0.743 0.000 2.473 88 R HA 0.211 4.551 4.340 0.000 0.000 0.303 88 R C -0.855 175.044 176.300 -0.668 0.000 1.002 88 R CA -1.066 54.696 56.100 -0.564 0.000 0.884 88 R CB 1.825 31.956 30.300 -0.282 0.000 1.173 88 R HN 0.556 nan 8.270 nan 0.000 0.464 89 Q N 4.380 123.874 119.800 -0.510 0.000 2.296 89 Q HA 0.215 4.555 4.340 0.000 0.000 0.262 89 Q C -2.107 173.780 176.000 -0.188 0.000 0.981 89 Q CA -1.514 54.165 55.803 -0.207 0.000 0.905 89 Q CB 1.428 30.183 28.738 0.029 0.000 1.186 89 Q HN 0.357 nan 8.270 nan 0.000 0.399 90 P HA 0.225 nan 4.420 nan 0.000 0.288 90 P C -1.266 176.005 177.300 -0.049 0.000 1.267 90 P CA -0.223 62.762 63.100 -0.193 0.000 0.815 90 P CB 0.759 32.382 31.700 -0.129 0.000 0.989 91 Y N -1.092 119.215 120.300 0.011 0.000 2.790 91 Y HA 0.850 5.400 4.550 0.000 0.000 0.323 91 Y C -0.622 175.323 175.900 0.075 0.000 1.230 91 Y CA -1.754 56.362 58.100 0.027 0.000 1.121 91 Y CB -0.017 38.453 38.460 0.016 0.000 1.328 91 Y HN 0.427 nan 8.280 nan 0.000 0.514 92 T N -1.500 113.299 114.554 0.408 0.000 2.991 92 T HA 0.462 4.812 4.350 0.000 0.000 0.303 92 T C -1.202 173.527 174.700 0.048 0.000 1.015 92 T CA -0.852 61.448 62.100 0.333 0.000 1.007 92 T CB 1.635 70.694 68.868 0.317 0.000 1.034 92 T HN 0.647 nan 8.240 nan 0.000 0.446 93 E N 2.739 122.922 120.200 -0.029 0.000 2.167 93 E HA 0.446 4.796 4.350 0.000 0.000 0.284 93 E C -0.342 176.196 176.600 -0.102 0.000 1.016 93 E CA -0.521 55.786 56.400 -0.155 0.000 0.817 93 E CB 1.061 30.655 29.700 -0.176 0.000 1.080 93 E HN 0.530 nan 8.360 nan 0.000 0.397 94 L N 3.286 124.438 121.223 -0.117 0.000 2.358 94 L HA 0.557 4.897 4.340 0.000 0.000 0.268 94 L C -0.256 176.557 176.870 -0.095 0.000 1.032 94 L CA -0.965 53.822 54.840 -0.089 0.000 0.805 94 L CB 1.112 43.121 42.059 -0.084 0.000 1.253 94 L HN 0.397 nan 8.230 nan 0.000 0.452 95 L N 2.881 124.061 121.223 -0.072 0.000 2.485 95 L HA 0.389 4.729 4.340 0.000 0.000 0.260 95 L C -0.598 176.241 176.870 -0.052 0.000 0.998 95 L CA -0.796 54.005 54.840 -0.065 0.000 0.883 95 L CB 1.022 43.048 42.059 -0.054 0.000 1.196 95 L HN 0.401 nan 8.230 nan 0.000 0.443 96 I N 4.675 125.211 120.570 -0.057 0.000 2.821 96 I HA -0.072 4.098 4.170 0.000 0.000 0.294 96 I C 1.110 177.208 176.117 -0.032 0.000 1.210 96 I CA 0.553 61.827 61.300 -0.044 0.000 1.430 96 I CB 0.287 38.257 38.000 -0.049 0.000 1.356 96 I HN 0.703 nan 8.210 nan 0.000 0.563 97 K N 5.781 126.166 120.400 -0.024 0.000 2.167 97 K HA 0.126 4.446 4.320 0.000 0.000 0.214 97 K C 0.402 176.995 176.600 -0.011 0.000 1.024 97 K CA 0.846 57.122 56.287 -0.017 0.000 0.951 97 K CB 0.224 32.716 32.500 -0.014 0.000 0.907 97 K HN 0.794 nan 8.250 nan 0.000 0.459 98 E N 1.192 121.387 120.200 -0.007 0.000 2.331 98 E HA 0.253 4.603 4.350 0.000 0.000 0.275 98 E C -0.072 176.529 176.600 0.001 0.000 0.895 98 E CA -0.556 55.843 56.400 -0.002 0.000 0.753 98 E CB 1.529 31.230 29.700 0.001 0.000 1.216 98 E HN 0.005 nan 8.360 nan 0.000 0.434 99 I N 0.149 120.723 120.570 0.007 0.000 3.555 99 I HA 0.199 4.369 4.170 0.000 0.000 0.343 99 I C 0.241 176.369 176.117 0.017 0.000 1.426 99 I CA -0.730 60.578 61.300 0.012 0.000 1.157 99 I CB -1.277 36.734 38.000 0.019 0.000 1.526 99 I HN 0.555 nan 8.210 nan 0.000 0.461 100 R N 1.074 121.582 120.500 0.013 0.000 2.457 100 R HA 0.487 4.827 4.340 0.000 0.000 0.335 100 R C 0.086 176.396 176.300 0.016 0.000 1.003 100 R CA 0.111 56.219 56.100 0.014 0.000 1.003 100 R CB -0.238 30.069 30.300 0.010 0.000 0.950 100 R HN 0.439 nan 8.270 nan 0.000 0.428 101 G N 0.000 108.812 108.800 0.020 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.113 45.100 0.021 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925