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 1g31_1_B DATA FIRST_RESID 5 DATA SEQUENCE QQLPIRAVGE YVILVSEPAQ AGDEEVTESG LIIGKRVQGE VPELCVVHSV DATA SEQUENCE GPDVPEGFCE VGDLTSLPVG QIRNVPHPFV ALGLKQPKEI KQKFVTCHYK DATA SEQUENCE AIPCLYK 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.073 176.000 0.121 0.000 1.003 5 Q CA 0.000 55.854 55.803 0.084 0.000 1.022 5 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 6 Q N 2.282 122.093 119.800 0.018 0.000 2.263 6 Q HA 0.319 4.659 4.340 -0.000 0.000 0.270 6 Q C -0.242 175.878 176.000 0.199 0.000 1.104 6 Q CA 0.686 56.503 55.803 0.023 0.000 0.909 6 Q CB 0.661 29.376 28.738 -0.039 0.000 1.214 6 Q HN 0.354 nan 8.270 nan 0.000 0.400 7 L N 4.398 125.837 121.223 0.360 0.000 2.400 7 L HA 0.439 4.779 4.340 -0.000 0.000 0.264 7 L C -1.700 175.241 176.870 0.118 0.000 1.061 7 L CA -2.098 52.868 54.840 0.210 0.000 0.799 7 L CB 0.761 42.850 42.059 0.050 0.000 1.240 7 L HN 0.345 nan 8.230 nan 0.000 0.461 8 P HA 0.245 nan 4.420 nan 0.000 0.244 8 P C -0.756 176.505 177.300 -0.065 0.000 1.769 8 P CA 0.433 63.547 63.100 0.023 0.000 1.102 8 P CB 0.292 32.021 31.700 0.048 0.000 1.937 9 I N 2.981 123.513 120.570 -0.062 0.000 2.715 9 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 9 I C -1.449 174.663 176.117 -0.009 0.000 1.371 9 I CA -0.936 60.285 61.300 -0.131 0.000 1.056 9 I CB 1.982 39.746 38.000 -0.394 0.000 1.339 9 I HN 0.102 nan 8.210 nan 0.000 0.425 10 R N 6.119 126.616 120.500 -0.005 0.000 2.750 10 R HA 0.904 5.244 4.340 -0.000 0.000 0.281 10 R C -0.966 175.353 176.300 0.031 0.000 0.972 10 R CA -0.810 55.316 56.100 0.043 0.000 0.912 10 R CB 1.736 32.057 30.300 0.034 0.000 1.187 10 R HN 0.509 nan 8.270 nan 0.000 0.464 11 A N 2.005 124.865 122.820 0.066 0.000 2.354 11 A HA 0.566 4.886 4.320 -0.000 0.000 0.269 11 A C 0.296 177.920 177.584 0.066 0.000 1.109 11 A CA -0.565 51.516 52.037 0.074 0.000 0.800 11 A CB 0.642 19.711 19.000 0.115 0.000 1.045 11 A HN 0.705 nan 8.150 nan 0.000 0.489 12 V N 0.057 120.019 119.914 0.081 0.000 3.103 12 V HA 0.947 5.067 4.120 -0.000 0.000 0.318 12 V C 0.939 177.126 176.094 0.155 0.000 1.114 12 V CA 0.012 62.362 62.300 0.082 0.000 1.020 12 V CB 0.505 32.358 31.823 0.050 0.000 1.085 12 V HN 2.579 nan 8.190 nan 0.000 0.446 13 G N 1.686 110.550 108.800 0.107 0.000 2.634 13 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.309 13 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.309 13 G C 0.331 175.248 174.900 0.028 0.000 1.265 13 G CA 0.891 46.052 45.100 0.101 0.000 0.998 13 G HN 1.083 nan 8.290 nan 0.000 0.551 14 E N 0.164 120.341 120.200 -0.038 0.000 2.403 14 E HA 0.310 4.660 4.350 -0.000 0.000 0.188 14 E C -0.050 176.304 176.600 -0.410 0.000 1.056 14 E CA -0.233 56.031 56.400 -0.228 0.000 0.892 14 E CB 0.149 29.734 29.700 -0.192 0.000 1.049 14 E HN 0.413 nan 8.360 nan 0.000 0.465 15 Y N -0.105 120.142 120.300 -0.088 0.000 2.334 15 Y HA 0.331 4.881 4.550 0.000 0.000 0.325 15 Y C 0.375 176.263 175.900 -0.020 0.000 1.308 15 Y CA -0.713 57.356 58.100 -0.051 0.000 1.389 15 Y CB 0.973 39.435 38.460 0.004 0.000 1.328 15 Y HN -0.295 nan 8.280 nan 0.000 0.532 16 V N 2.910 122.948 119.914 0.208 0.000 2.733 16 V HA 0.353 4.473 4.120 -0.000 0.000 0.306 16 V C -0.690 175.511 176.094 0.178 0.000 1.084 16 V CA -0.997 61.401 62.300 0.162 0.000 0.905 16 V CB 1.979 33.893 31.823 0.152 0.000 1.010 16 V HN 0.523 nan 8.190 nan 0.000 0.424 17 I N 5.522 126.195 120.570 0.171 0.000 2.354 17 I HA 0.469 4.638 4.170 -0.000 0.000 0.292 17 I C -0.740 175.485 176.117 0.181 0.000 0.989 17 I CA -0.397 61.006 61.300 0.171 0.000 1.188 17 I CB 1.370 39.471 38.000 0.169 0.000 1.342 17 I HN 0.273 nan 8.210 nan 0.000 0.457 18 L N 6.531 127.829 121.223 0.125 0.000 2.256 18 L HA 0.667 5.007 4.340 -0.000 0.000 0.261 18 L C -0.421 176.400 176.870 -0.081 0.000 1.022 18 L CA -1.038 53.842 54.840 0.066 0.000 0.828 18 L CB 1.996 44.091 42.059 0.060 0.000 1.374 18 L HN 0.176 nan 8.230 nan 0.000 0.436 19 V N 0.019 119.838 119.914 -0.159 0.000 2.483 19 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 19 V C 0.204 176.188 176.094 -0.182 0.000 1.027 19 V CA -0.559 61.524 62.300 -0.362 0.000 0.855 19 V CB 1.901 33.414 31.823 -0.516 0.000 0.995 19 V HN 0.827 nan 8.190 nan 0.000 0.424 20 S N 3.577 119.183 115.700 -0.157 0.000 2.560 20 S HA 0.186 4.656 4.470 -0.000 0.000 0.284 20 S C 0.122 174.675 174.600 -0.077 0.000 1.327 20 S CA -0.342 57.809 58.200 -0.082 0.000 1.055 20 S CB 0.383 63.549 63.200 -0.056 0.000 0.868 20 S HN 0.672 nan 8.310 nan 0.000 0.506 21 E N 2.629 122.800 120.200 -0.049 0.000 2.331 21 E HA 0.163 4.513 4.350 -0.000 0.000 0.272 21 E C -1.515 175.063 176.600 -0.038 0.000 1.036 21 E CA -2.187 54.187 56.400 -0.044 0.000 0.864 21 E CB 0.262 29.938 29.700 -0.039 0.000 1.035 21 E HN 0.277 nan 8.360 nan 0.000 0.408 22 P HA -0.158 nan 4.420 nan 0.000 0.216 22 P C -0.340 176.946 177.300 -0.024 0.000 1.157 22 P CA 1.586 64.670 63.100 -0.027 0.000 0.880 22 P CB 0.330 32.015 31.700 -0.024 0.000 0.791 23 A N -0.545 122.259 122.820 -0.027 0.000 2.317 23 A HA 0.552 4.872 4.320 -0.000 0.000 0.327 23 A C -0.249 177.318 177.584 -0.028 0.000 1.178 23 A CA -0.289 51.732 52.037 -0.026 0.000 0.817 23 A CB 0.827 19.810 19.000 -0.028 0.000 1.189 23 A HN -0.107 nan 8.150 nan 0.000 0.489 24 Q N 0.276 120.063 119.800 -0.022 0.000 2.495 24 Q HA 0.522 4.862 4.340 -0.000 0.000 0.287 24 Q C 0.460 176.449 176.000 -0.017 0.000 1.078 24 Q CA -0.187 55.603 55.803 -0.020 0.000 0.793 24 Q CB 1.920 30.650 28.738 -0.012 0.000 1.459 24 Q HN 0.911 nan 8.270 nan 0.000 0.422 25 A N 0.600 123.410 122.820 -0.015 0.000 2.292 25 A HA -0.022 4.298 4.320 -0.000 0.000 0.209 25 A C 1.392 178.971 177.584 -0.008 0.000 1.209 25 A CA 1.408 53.437 52.037 -0.012 0.000 0.746 25 A CB -0.869 18.125 19.000 -0.009 0.000 0.764 25 A HN 0.730 nan 8.150 nan 0.000 0.492 26 G N -0.514 108.282 108.800 -0.007 0.000 2.882 26 G HA2 0.021 3.981 3.960 -0.000 0.000 0.206 26 G HA3 0.021 3.981 3.960 -0.000 0.000 0.206 26 G C 0.032 174.928 174.900 -0.005 0.000 1.155 26 G CA 0.326 45.423 45.100 -0.004 0.000 0.800 26 G HN 0.483 nan 8.290 nan 0.000 0.524 27 D N 0.791 121.187 120.400 -0.008 0.000 3.072 27 D HA 0.175 4.815 4.640 -0.000 0.000 0.250 27 D C 0.526 176.822 176.300 -0.007 0.000 1.304 27 D CA 0.071 54.066 54.000 -0.008 0.000 0.861 27 D CB 0.342 41.136 40.800 -0.011 0.000 1.062 27 D HN 0.413 nan 8.370 nan 0.000 0.481 28 E N 0.217 120.414 120.200 -0.005 0.000 3.625 28 E HA 0.018 4.368 4.350 -0.000 0.000 0.166 28 E C -0.387 176.211 176.600 -0.002 0.000 0.978 28 E CA -0.065 56.333 56.400 -0.004 0.000 1.429 28 E CB 0.545 30.243 29.700 -0.004 0.000 1.100 28 E HN 0.199 nan 8.360 nan 0.000 0.428 29 E N 1.182 121.381 120.200 -0.002 0.000 2.975 29 E HA 0.010 4.360 4.350 -0.000 0.000 0.301 29 E C 0.928 177.528 176.600 -0.001 0.000 1.554 29 E CA 0.026 56.426 56.400 -0.001 0.000 1.716 29 E CB 0.220 29.919 29.700 -0.001 0.000 1.365 29 E HN 0.057 nan 8.360 nan 0.000 0.469 30 V N 0.555 120.469 119.914 -0.001 0.000 3.608 30 V HA -0.079 4.041 4.120 -0.000 0.000 0.269 30 V C 0.870 176.964 176.094 -0.000 0.000 1.245 30 V CA 0.611 62.911 62.300 -0.001 0.000 1.138 30 V CB -0.148 31.674 31.823 -0.001 0.000 0.841 30 V HN 0.357 nan 8.190 nan 0.000 0.451 31 T N 1.808 116.362 114.554 0.000 0.000 2.933 31 T HA -0.008 4.342 4.350 -0.000 0.000 0.306 31 T C 0.309 175.010 174.700 0.001 0.000 1.045 31 T CA 0.103 62.204 62.100 0.001 0.000 1.143 31 T CB 0.329 69.197 68.868 0.001 0.000 1.003 31 T HN 0.589 nan 8.240 nan 0.000 0.540 32 E N 2.717 122.917 120.200 0.001 0.000 2.558 32 E HA -0.001 4.349 4.350 -0.000 0.000 0.255 32 E C -0.171 176.429 176.600 0.001 0.000 0.968 32 E CA -0.238 56.162 56.400 0.001 0.000 0.939 32 E CB 0.381 30.081 29.700 0.001 0.000 0.921 32 E HN 0.590 nan 8.360 nan 0.000 0.477 33 S N 2.759 118.460 115.700 0.001 0.000 2.573 33 S HA 0.311 4.781 4.470 -0.000 0.000 0.277 33 S C 1.006 175.607 174.600 0.001 0.000 1.346 33 S CA 0.118 58.319 58.200 0.001 0.000 1.034 33 S CB 1.128 64.328 63.200 0.001 0.000 0.879 33 S HN 0.901 nan 8.310 nan 0.000 0.528 34 G N 0.600 109.401 108.800 0.001 0.000 2.153 34 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 34 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 34 G C -0.110 174.791 174.900 0.002 0.000 0.994 34 G CA -0.094 45.007 45.100 0.001 0.000 0.698 34 G HN 0.536 nan 8.290 nan 0.000 0.521 35 L N 0.315 121.539 121.223 0.002 0.000 2.312 35 L HA 0.534 4.874 4.340 -0.000 0.000 0.281 35 L C 0.956 177.827 176.870 0.002 0.000 1.070 35 L CA -0.893 53.948 54.840 0.002 0.000 0.805 35 L CB 1.305 43.365 42.059 0.002 0.000 1.174 35 L HN 0.034 nan 8.230 nan 0.000 0.434 36 I N 3.795 124.366 120.570 0.002 0.000 2.337 36 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 36 I C -0.278 175.841 176.117 0.003 0.000 1.046 36 I CA -0.384 60.917 61.300 0.002 0.000 1.324 36 I CB 1.137 39.139 38.000 0.002 0.000 1.409 36 I HN 0.346 nan 8.210 nan 0.000 0.494 37 I N 6.272 126.844 120.570 0.003 0.000 2.325 37 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 37 I C 1.051 177.170 176.117 0.004 0.000 1.019 37 I CA 0.150 61.452 61.300 0.004 0.000 1.302 37 I CB 1.062 39.064 38.000 0.004 0.000 1.401 37 I HN 0.538 nan 8.210 nan 0.000 0.485 38 G N 4.900 113.703 108.800 0.004 0.000 2.667 38 G HA2 0.147 4.107 3.960 -0.000 0.000 0.250 38 G HA3 0.147 4.107 3.960 -0.000 0.000 0.250 38 G C 0.701 175.604 174.900 0.005 0.000 1.212 38 G CA -0.444 44.659 45.100 0.004 0.000 0.874 38 G HN 0.693 nan 8.290 nan 0.000 0.561 39 K N -0.421 119.982 120.400 0.005 0.000 2.155 39 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 39 K C 2.506 179.110 176.600 0.007 0.000 1.052 39 K CA 0.746 57.037 56.287 0.006 0.000 0.948 39 K CB 0.039 32.542 32.500 0.006 0.000 0.728 39 K HN 0.487 nan 8.250 nan 0.000 0.448 40 R N 1.289 121.792 120.500 0.006 0.000 2.073 40 R HA -0.123 4.216 4.340 -0.000 0.000 0.234 40 R C 2.081 178.385 176.300 0.007 0.000 1.134 40 R CA 1.243 57.347 56.100 0.006 0.000 0.952 40 R CB -0.273 30.030 30.300 0.005 0.000 0.850 40 R HN -0.045 nan 8.270 nan 0.000 0.433 41 V N 1.495 121.413 119.914 0.006 0.000 2.255 41 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 41 V C 2.410 178.509 176.094 0.008 0.000 1.051 41 V CA 2.136 64.441 62.300 0.007 0.000 1.018 41 V CB -0.609 31.218 31.823 0.006 0.000 0.641 41 V HN 0.478 nan 8.190 nan 0.000 0.445 42 Q N -0.037 119.768 119.800 0.008 0.000 2.135 42 Q HA -0.160 4.179 4.340 -0.000 0.000 0.204 42 Q C 2.291 178.298 176.000 0.011 0.000 0.981 42 Q CA 1.633 57.441 55.803 0.009 0.000 0.856 42 Q CB -0.542 28.201 28.738 0.009 0.000 0.902 42 Q HN 0.732 nan 8.270 nan 0.000 0.425 43 G N 0.448 109.255 108.800 0.011 0.000 2.534 43 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 43 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 43 G C 1.210 176.119 174.900 0.016 0.000 1.128 43 G CA 0.297 45.405 45.100 0.014 0.000 0.784 43 G HN 0.149 nan 8.290 nan 0.000 0.542 44 E N 0.366 120.574 120.200 0.014 0.000 2.112 44 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 44 E C 1.399 178.010 176.600 0.018 0.000 0.979 44 E CA -0.133 56.276 56.400 0.015 0.000 0.814 44 E CB -0.525 29.183 29.700 0.013 0.000 0.762 44 E HN 0.171 nan 8.360 nan 0.000 0.460 45 V N 4.575 124.499 119.914 0.016 0.000 2.625 45 V HA -0.087 4.033 4.120 -0.000 0.000 0.305 45 V C -2.117 173.990 176.094 0.022 0.000 1.055 45 V CA -0.290 62.020 62.300 0.017 0.000 1.209 45 V CB -0.278 31.553 31.823 0.013 0.000 0.877 45 V HN 0.050 nan 8.190 nan 0.000 0.489 46 P HA 0.389 nan 4.420 nan 0.000 0.276 46 P C -0.783 176.535 177.300 0.029 0.000 1.244 46 P CA -0.410 62.711 63.100 0.035 0.000 0.801 46 P CB 0.787 32.513 31.700 0.043 0.000 1.006 47 E N 1.498 121.720 120.200 0.037 0.000 2.246 47 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 47 E C -1.491 175.132 176.600 0.037 0.000 0.880 47 E CA -0.438 55.978 56.400 0.028 0.000 0.762 47 E CB 0.468 30.185 29.700 0.029 0.000 1.180 47 E HN 0.241 nan 8.360 nan 0.000 0.416 48 L N 4.329 125.563 121.223 0.017 0.000 2.290 48 L HA 0.529 4.869 4.340 -0.000 0.000 0.284 48 L C -0.632 176.246 176.870 0.014 0.000 1.078 48 L CA -0.590 54.260 54.840 0.017 0.000 0.815 48 L CB 0.591 42.631 42.059 -0.032 0.000 1.162 48 L HN 0.646 nan 8.230 nan 0.000 0.435 49 C N 2.354 121.677 119.300 0.038 0.000 3.171 49 C HA 0.721 5.181 4.460 -0.000 0.000 0.308 49 C C -0.214 174.798 174.990 0.036 0.000 1.334 49 C CA -0.889 58.142 59.018 0.021 0.000 1.473 49 C CB 2.014 29.773 27.740 0.032 0.000 1.866 49 C HN 0.463 nan 8.230 nan 0.000 0.465 50 V N 1.687 121.610 119.914 0.014 0.000 2.540 50 V HA 0.406 4.526 4.120 -0.000 0.000 0.302 50 V C -0.175 175.951 176.094 0.053 0.000 1.035 50 V CA -0.487 61.831 62.300 0.030 0.000 0.873 50 V CB 1.772 33.601 31.823 0.009 0.000 0.992 50 V HN 0.727 nan 8.190 nan 0.000 0.428 51 V N 4.069 124.026 119.914 0.072 0.000 2.540 51 V HA 0.022 4.142 4.120 -0.000 0.000 0.297 51 V C 1.013 177.179 176.094 0.121 0.000 1.024 51 V CA 0.612 62.973 62.300 0.102 0.000 1.105 51 V CB 0.227 32.103 31.823 0.088 0.000 0.938 51 V HN 1.072 nan 8.190 nan 0.000 0.482 52 H N 2.762 121.864 119.070 0.054 0.000 2.545 52 H HA 0.336 4.892 4.556 -0.000 0.000 0.283 52 H C 0.893 176.272 175.328 0.086 0.000 0.997 52 H CA 0.841 56.932 56.048 0.072 0.000 1.269 52 H CB 0.809 30.635 29.762 0.107 0.000 1.451 52 H HN 0.649 nan 8.280 nan 0.000 0.508 53 S N 0.259 116.115 115.700 0.261 0.000 2.543 53 S HA 0.470 4.940 4.470 -0.000 0.000 0.273 53 S C -1.956 172.726 174.600 0.138 0.000 1.152 53 S CA -0.736 57.573 58.200 0.181 0.000 0.910 53 S CB 1.392 64.751 63.200 0.265 0.000 1.105 53 S HN 0.079 nan 8.310 nan 0.000 0.465 54 V N 3.904 123.872 119.914 0.090 0.000 2.384 54 V HA 0.638 4.758 4.120 -0.000 0.000 0.287 54 V C 1.254 177.370 176.094 0.036 0.000 1.020 54 V CA -0.319 62.022 62.300 0.069 0.000 0.850 54 V CB 1.150 33.009 31.823 0.060 0.000 0.987 54 V HN 1.061 nan 8.190 nan 0.000 0.436 55 G N 5.718 114.536 108.800 0.030 0.000 2.474 55 G HA2 0.186 4.146 3.960 -0.000 0.000 0.233 55 G HA3 0.186 4.146 3.960 -0.000 0.000 0.233 55 G C -0.854 174.027 174.900 -0.032 0.000 1.278 55 G CA -0.564 44.547 45.100 0.017 0.000 0.861 55 G HN 0.623 nan 8.290 nan 0.000 0.567 56 P HA -0.055 nan 4.420 nan 0.000 0.228 56 P C 0.343 177.605 177.300 -0.063 0.000 1.151 56 P CA 0.962 64.043 63.100 -0.032 0.000 0.770 56 P CB 0.444 32.138 31.700 -0.011 0.000 0.786 57 D N -0.931 119.417 120.400 -0.085 0.000 2.369 57 D HA 0.055 4.695 4.640 -0.000 0.000 0.211 57 D C 0.471 176.609 176.300 -0.269 0.000 1.077 57 D CA 0.032 53.960 54.000 -0.120 0.000 0.842 57 D CB 0.195 40.958 40.800 -0.062 0.000 0.947 57 D HN 0.012 nan 8.370 nan 0.000 0.509 58 V N 4.186 123.883 119.914 -0.361 0.000 2.572 58 V HA 0.100 4.220 4.120 -0.000 0.000 0.291 58 V C -1.799 173.997 176.094 -0.497 0.000 1.039 58 V CA -1.239 60.622 62.300 -0.733 0.000 1.055 58 V CB 0.574 32.067 31.823 -0.551 0.000 0.969 58 V HN 0.048 nan 8.190 nan 0.000 0.482 59 P HA -0.031 nan 4.420 nan 0.000 0.264 59 P C -0.040 177.203 177.300 -0.094 0.000 1.183 59 P CA 0.067 63.026 63.100 -0.235 0.000 0.763 59 P CB 0.527 32.127 31.700 -0.167 0.000 0.807 60 E N 2.000 122.170 120.200 -0.050 0.000 2.452 60 E HA 0.135 4.485 4.350 -0.000 0.000 0.261 60 E C 1.089 177.702 176.600 0.022 0.000 0.987 60 E CA 0.663 57.055 56.400 -0.012 0.000 0.926 60 E CB -0.495 29.196 29.700 -0.015 0.000 0.934 60 E HN 0.799 nan 8.360 nan 0.000 0.452 61 G N 3.976 112.793 108.800 0.028 0.000 2.143 61 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 61 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 61 G C 0.174 175.095 174.900 0.036 0.000 0.991 61 G CA 0.311 45.423 45.100 0.020 0.000 0.689 61 G HN 0.643 nan 8.290 nan 0.000 0.522 62 F N 0.965 120.881 119.950 -0.056 0.000 2.118 62 F HA 0.281 4.808 4.527 -0.000 0.000 0.293 62 F C 1.759 177.548 175.800 -0.017 0.000 1.102 62 F CA 1.866 59.842 58.000 -0.040 0.000 1.247 62 F CB -0.024 38.925 39.000 -0.085 0.000 1.017 62 F HN 0.870 nan 8.300 nan 0.000 0.475 63 C N -1.281 117.971 119.300 -0.080 0.000 3.314 63 C HA 0.704 5.164 4.460 -0.000 0.000 0.344 63 C C -1.206 173.777 174.990 -0.013 0.000 1.461 63 C CA -1.146 57.791 59.018 -0.135 0.000 1.249 63 C CB 1.349 29.019 27.740 -0.117 0.000 1.632 63 C HN 0.404 nan 8.230 nan 0.000 0.452 64 E N 0.206 120.396 120.200 -0.017 0.000 2.343 64 E HA 0.555 4.905 4.350 -0.000 0.000 0.270 64 E C -1.049 175.558 176.600 0.011 0.000 0.895 64 E CA -0.732 55.668 56.400 0.000 0.000 0.767 64 E CB 2.369 32.061 29.700 -0.014 0.000 1.248 64 E HN 0.595 nan 8.360 nan 0.000 0.440 65 V N 1.569 121.488 119.914 0.008 0.000 2.788 65 V HA 0.150 4.270 4.120 -0.000 0.000 0.307 65 V C 1.394 177.487 176.094 -0.003 0.000 1.069 65 V CA 1.945 64.246 62.300 0.001 0.000 1.173 65 V CB 0.446 32.251 31.823 -0.030 0.000 0.925 65 V HN 1.116 nan 8.190 nan 0.000 0.492 66 G N 3.304 112.106 108.800 0.004 0.000 2.258 66 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.233 66 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.233 66 G C -0.015 174.895 174.900 0.017 0.000 1.006 66 G CA 0.045 45.148 45.100 0.005 0.000 0.620 66 G HN 0.676 nan 8.290 nan 0.000 0.511 67 D N 0.718 121.130 120.400 0.019 0.000 2.424 67 D HA 0.430 5.070 4.640 -0.000 0.000 0.244 67 D C 0.475 176.806 176.300 0.052 0.000 1.134 67 D CA -0.015 54.000 54.000 0.025 0.000 0.881 67 D CB 1.620 42.420 40.800 0.001 0.000 1.191 67 D HN 0.375 nan 8.370 nan 0.000 0.445 68 L N 2.171 123.443 121.223 0.082 0.000 2.325 68 L HA 0.516 4.856 4.340 -0.000 0.000 0.279 68 L C 0.093 177.095 176.870 0.219 0.000 1.054 68 L CA 0.320 55.237 54.840 0.128 0.000 0.804 68 L CB 1.746 43.879 42.059 0.123 0.000 1.200 68 L HN 0.352 nan 8.230 nan 0.000 0.436 69 T N 2.029 116.715 114.554 0.221 0.000 2.754 69 T HA 0.601 4.951 4.350 -0.000 0.000 0.296 69 T C -1.541 173.318 174.700 0.265 0.000 1.205 69 T CA -0.446 61.792 62.100 0.229 0.000 1.009 69 T CB 1.498 70.424 68.868 0.097 0.000 1.368 69 T HN 0.673 nan 8.240 nan 0.000 0.509 70 S N 0.837 116.674 115.700 0.229 0.000 2.557 70 S HA 0.817 5.287 4.470 -0.000 0.000 0.291 70 S C -1.609 173.058 174.600 0.112 0.000 1.116 70 S CA -0.626 57.686 58.200 0.186 0.000 0.992 70 S CB 0.320 63.673 63.200 0.256 0.000 1.028 70 S HN 0.579 nan 8.310 nan 0.000 0.484 71 L N 4.767 126.043 121.223 0.087 0.000 2.401 71 L HA 0.582 4.922 4.340 -0.000 0.000 0.266 71 L C -2.535 174.368 176.870 0.056 0.000 0.991 71 L CA -2.496 52.386 54.840 0.070 0.000 0.818 71 L CB 2.673 44.776 42.059 0.074 0.000 1.321 71 L HN 0.447 nan 8.230 nan 0.000 0.413 72 P HA 0.088 nan 4.420 nan 0.000 0.275 72 P C 0.889 178.210 177.300 0.035 0.000 1.227 72 P CA -0.383 62.739 63.100 0.037 0.000 0.781 72 P CB 1.022 32.740 31.700 0.031 0.000 0.906 73 V N 3.254 123.186 119.914 0.030 0.000 2.370 73 V HA -0.252 3.868 4.120 -0.000 0.000 0.252 73 V C 2.399 178.510 176.094 0.029 0.000 1.068 73 V CA 2.789 65.106 62.300 0.028 0.000 1.061 73 V CB -1.621 30.215 31.823 0.022 0.000 0.656 73 V HN 0.864 nan 8.190 nan 0.000 0.455 74 G N -1.645 107.170 108.800 0.026 0.000 2.598 74 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 74 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 74 G C 1.389 176.307 174.900 0.029 0.000 1.131 74 G CA 0.163 45.278 45.100 0.024 0.000 0.785 74 G HN 0.490 nan 8.290 nan 0.000 0.539 75 Q N -0.142 119.679 119.800 0.036 0.000 2.402 75 Q HA 0.218 4.558 4.340 -0.000 0.000 0.206 75 Q C 1.330 177.367 176.000 0.062 0.000 0.919 75 Q CA 0.133 55.962 55.803 0.043 0.000 0.923 75 Q CB 0.491 29.254 28.738 0.043 0.000 1.048 75 Q HN 0.747 nan 8.270 nan 0.000 0.515 76 I N -2.407 118.199 120.570 0.060 0.000 2.750 76 I HA 0.581 4.751 4.170 -0.000 0.000 0.308 76 I C -0.356 175.798 176.117 0.061 0.000 1.016 76 I CA -1.254 60.089 61.300 0.072 0.000 1.098 76 I CB 1.988 40.028 38.000 0.066 0.000 1.279 76 I HN -0.253 nan 8.210 nan 0.000 0.454 77 R N 2.757 123.296 120.500 0.065 0.000 2.561 77 R HA 0.397 4.737 4.340 -0.000 0.000 0.297 77 R C -0.978 175.346 176.300 0.041 0.000 0.969 77 R CA -0.756 55.372 56.100 0.047 0.000 0.879 77 R CB 1.395 31.721 30.300 0.043 0.000 1.178 77 R HN 0.701 nan 8.270 nan 0.000 0.445 78 N N 1.604 120.325 118.700 0.034 0.000 2.492 78 N HA 0.094 4.834 4.740 -0.000 0.000 0.262 78 N C -0.922 174.604 175.510 0.028 0.000 1.202 78 N CA 0.166 53.239 53.050 0.038 0.000 0.926 78 N CB 1.289 39.797 38.487 0.034 0.000 1.078 78 N HN 0.213 nan 8.380 nan 0.000 0.454 79 V N 4.058 123.996 119.914 0.040 0.000 2.495 79 V HA 0.363 4.483 4.120 -0.000 0.000 0.298 79 V C -2.037 174.054 176.094 -0.005 0.000 1.031 79 V CA -1.746 60.553 62.300 -0.001 0.000 0.871 79 V CB 1.977 33.792 31.823 -0.013 0.000 0.988 79 V HN 0.576 nan 8.190 nan 0.000 0.432 80 P HA 0.088 nan 4.420 nan 0.000 0.265 80 P C -0.400 176.846 177.300 -0.089 0.000 1.193 80 P CA 0.051 63.138 63.100 -0.021 0.000 0.765 80 P CB 0.122 31.805 31.700 -0.028 0.000 0.823 81 H N 6.141 125.144 119.070 -0.111 0.000 3.001 81 H HA -0.006 4.550 4.556 -0.000 0.000 0.334 81 H C -0.968 174.194 175.328 -0.277 0.000 1.034 81 H CA -0.668 55.234 56.048 -0.243 0.000 1.420 81 H CB 0.525 30.193 29.762 -0.157 0.000 1.405 81 H HN 0.372 nan 8.280 nan 0.000 0.593 82 P HA -0.251 nan 4.420 nan 0.000 0.217 82 P C 1.012 178.408 177.300 0.161 0.000 1.148 82 P CA 1.317 64.244 63.100 -0.288 0.000 0.834 82 P CB 0.070 31.530 31.700 -0.400 0.000 0.783 83 F N -0.577 119.492 119.950 0.198 0.000 2.259 83 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 83 F C 2.478 178.329 175.800 0.085 0.000 1.088 83 F CA 0.109 58.209 58.000 0.167 0.000 1.358 83 F CB -1.777 37.341 39.000 0.196 0.000 1.040 83 F HN -0.198 nan 8.300 nan 0.000 0.505 84 V N -0.220 119.854 119.914 0.267 0.000 2.446 84 V HA -0.104 4.015 4.120 -0.000 0.000 0.244 84 V C 2.625 178.771 176.094 0.086 0.000 1.039 84 V CA 1.295 63.679 62.300 0.140 0.000 1.045 84 V CB -1.264 30.622 31.823 0.104 0.000 0.681 84 V HN 0.260 nan 8.190 nan 0.000 0.459 85 A N 0.193 123.050 122.820 0.061 0.000 1.902 85 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 85 A C 1.971 179.574 177.584 0.031 0.000 1.181 85 A CA 1.602 53.649 52.037 0.018 0.000 0.623 85 A CB -0.562 18.419 19.000 -0.032 0.000 0.818 85 A HN 0.520 nan 8.150 nan 0.000 0.443 86 L N -0.249 121.012 121.223 0.063 0.000 2.660 86 L HA 0.196 4.536 4.340 -0.000 0.000 0.238 86 L C 1.425 178.322 176.870 0.045 0.000 1.161 86 L CA 0.249 55.121 54.840 0.052 0.000 0.937 86 L CB -0.686 41.414 42.059 0.069 0.000 1.122 86 L HN 0.547 nan 8.230 nan 0.000 0.435 87 G N 0.667 109.498 108.800 0.051 0.000 2.356 87 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.296 87 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.296 87 G C 0.648 175.566 174.900 0.030 0.000 1.022 87 G CA 0.480 45.602 45.100 0.038 0.000 0.961 87 G HN 0.456 nan 8.290 nan 0.000 0.510 88 L N -1.925 119.326 121.223 0.047 0.000 2.609 88 L HA 0.386 4.726 4.340 -0.000 0.000 0.230 88 L C 1.282 178.164 176.870 0.021 0.000 1.087 88 L CA 0.615 55.458 54.840 0.004 0.000 0.874 88 L CB 0.326 42.348 42.059 -0.062 0.000 1.114 88 L HN 0.181 nan 8.230 nan 0.000 0.488 89 K N -0.058 120.391 120.400 0.080 0.000 2.546 89 K HA 0.376 4.695 4.320 -0.000 0.000 0.264 89 K C -1.286 175.356 176.600 0.069 0.000 0.937 89 K CA -0.651 55.683 56.287 0.079 0.000 0.833 89 K CB 2.401 34.983 32.500 0.136 0.000 1.378 89 K HN -0.152 nan 8.250 nan 0.000 0.432 90 Q N 1.856 121.682 119.800 0.043 0.000 2.293 90 Q HA 0.158 4.498 4.340 -0.000 0.000 0.251 90 Q C -1.984 174.035 176.000 0.032 0.000 0.930 90 Q CA -1.767 54.056 55.803 0.033 0.000 0.893 90 Q CB 0.516 29.266 28.738 0.021 0.000 1.215 90 Q HN 0.198 nan 8.270 nan 0.000 0.425 91 P HA -0.301 nan 4.420 nan 0.000 0.219 91 P C 0.386 177.693 177.300 0.011 0.000 1.158 91 P CA 1.598 64.713 63.100 0.025 0.000 0.895 91 P CB 0.197 31.913 31.700 0.026 0.000 0.792 92 K N -0.330 120.077 120.400 0.011 0.000 2.152 92 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 92 K C 1.575 178.176 176.600 0.002 0.000 1.048 92 K CA 1.512 57.803 56.287 0.006 0.000 0.933 92 K CB -0.401 32.103 32.500 0.007 0.000 0.721 92 K HN 0.496 nan 8.250 nan 0.000 0.447 93 E N 0.729 120.931 120.200 0.003 0.000 2.394 93 E HA 0.077 4.427 4.350 -0.000 0.000 0.191 93 E C -0.260 176.331 176.600 -0.016 0.000 1.044 93 E CA -0.077 56.324 56.400 0.001 0.000 0.939 93 E CB 0.218 29.925 29.700 0.012 0.000 1.089 93 E HN 0.034 nan 8.360 nan 0.000 0.456 94 I N 1.251 121.795 120.570 -0.043 0.000 2.378 94 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 94 I C 0.974 177.046 176.117 -0.075 0.000 0.992 94 I CA -0.375 60.851 61.300 -0.123 0.000 1.154 94 I CB 1.240 39.122 38.000 -0.196 0.000 1.315 94 I HN 0.154 nan 8.210 nan 0.000 0.448 95 K N 4.478 124.832 120.400 -0.076 0.000 2.172 95 K HA 0.140 4.460 4.320 -0.000 0.000 0.203 95 K C 0.972 177.561 176.600 -0.018 0.000 1.040 95 K CA 0.253 56.521 56.287 -0.032 0.000 0.974 95 K CB -0.295 32.194 32.500 -0.019 0.000 0.857 95 K HN 0.655 nan 8.250 nan 0.000 0.464 96 Q N 0.946 120.739 119.800 -0.012 0.000 2.269 96 Q HA 0.003 4.343 4.340 -0.000 0.000 0.300 96 Q C -0.643 175.412 176.000 0.092 0.000 1.070 96 Q CA 0.421 56.234 55.803 0.017 0.000 0.957 96 Q CB 0.359 29.170 28.738 0.123 0.000 1.131 96 Q HN 0.405 nan 8.270 nan 0.000 0.377 97 K N 4.683 125.068 120.400 -0.024 0.000 2.389 97 K HA 0.235 4.555 4.320 -0.000 0.000 0.261 97 K C -1.386 175.181 176.600 -0.056 0.000 1.014 97 K CA -0.445 55.862 56.287 0.032 0.000 0.920 97 K CB 0.442 32.947 32.500 0.007 0.000 1.149 97 K HN 0.309 nan 8.250 nan 0.000 0.444 98 F N 3.391 123.311 119.950 -0.051 0.000 2.399 98 F HA 0.245 4.772 4.527 -0.000 0.000 0.342 98 F C 0.528 176.292 175.800 -0.060 0.000 1.106 98 F CA -0.266 57.673 58.000 -0.102 0.000 1.196 98 F CB 1.388 40.263 39.000 -0.207 0.000 1.163 98 F HN 0.249 nan 8.300 nan 0.000 0.547 99 V N -0.573 119.407 119.914 0.110 0.000 3.130 99 V HA 0.873 4.992 4.120 -0.000 0.000 0.310 99 V C -0.711 175.440 176.094 0.096 0.000 1.158 99 V CA -0.580 61.770 62.300 0.083 0.000 1.029 99 V CB 1.645 33.501 31.823 0.054 0.000 1.057 99 V HN 0.749 nan 8.190 nan 0.000 0.436 100 T N 0.472 115.081 114.554 0.091 0.000 2.883 100 T HA 0.847 5.197 4.350 -0.000 0.000 0.296 100 T C -0.863 173.936 174.700 0.165 0.000 1.117 100 T CA 0.274 62.448 62.100 0.124 0.000 1.006 100 T CB 1.319 70.233 68.868 0.077 0.000 1.191 100 T HN 2.390 nan 8.240 nan 0.000 0.508 101 C N 1.810 121.256 119.300 0.244 0.000 3.292 101 C HA 0.707 5.167 4.460 -0.000 0.000 0.338 101 C C -0.672 174.457 174.990 0.233 0.000 1.323 101 C CA -1.002 58.164 59.018 0.246 0.000 1.232 101 C CB -0.135 27.695 27.740 0.151 0.000 1.517 101 C HN 1.189 nan 8.230 nan 0.000 0.470 102 H N 0.644 119.712 119.070 -0.002 0.000 2.707 102 H HA 0.341 4.897 4.556 -0.000 0.000 0.359 102 H C 1.054 176.273 175.328 -0.180 0.000 1.113 102 H CA 0.949 56.831 56.048 -0.276 0.000 1.422 102 H CB 0.745 30.285 29.762 -0.370 0.000 1.443 102 H HN 0.797 nan 8.280 nan 0.000 0.591 103 Y N 2.424 122.326 120.300 -0.663 0.000 2.333 103 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 103 Y C 1.478 177.201 175.900 -0.295 0.000 1.144 103 Y CA 1.142 58.939 58.100 -0.505 0.000 1.228 103 Y CB -0.241 37.705 38.460 -0.857 0.000 0.985 103 Y HN 0.471 nan 8.280 nan 0.000 0.542 104 K N 0.664 120.639 120.400 -0.707 0.000 2.515 104 K HA 0.103 4.422 4.320 -0.000 0.000 0.196 104 K C 1.955 178.478 176.600 -0.128 0.000 1.038 104 K CA 0.608 56.632 56.287 -0.439 0.000 0.967 104 K CB -0.101 32.143 32.500 -0.426 0.000 0.780 104 K HN 0.525 nan 8.250 nan 0.000 0.483 105 A N 0.904 123.699 122.820 -0.042 0.000 2.218 105 A HA 0.116 4.436 4.320 -0.000 0.000 0.209 105 A C 0.796 178.421 177.584 0.068 0.000 1.168 105 A CA 0.009 52.054 52.037 0.013 0.000 0.804 105 A CB -0.016 19.005 19.000 0.035 0.000 0.834 105 A HN 0.108 nan 8.150 nan 0.000 0.482 106 I N 1.501 122.152 120.570 0.136 0.000 2.337 106 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 106 I C -1.210 175.028 176.117 0.201 0.000 1.046 106 I CA -1.396 60.032 61.300 0.213 0.000 1.324 106 I CB 1.531 39.760 38.000 0.382 0.000 1.409 106 I HN 0.146 nan 8.210 nan 0.000 0.494 107 P HA 0.100 nan 4.420 nan 0.000 0.236 107 P C -0.017 177.266 177.300 -0.028 0.000 1.174 107 P CA 0.411 63.536 63.100 0.043 0.000 0.840 107 P CB 0.512 32.222 31.700 0.017 0.000 0.947 108 C N -1.510 117.741 119.300 -0.082 0.000 3.318 108 C HA 0.799 5.259 4.460 -0.000 0.000 0.322 108 C C -1.570 173.270 174.990 -0.250 0.000 1.398 108 C CA -1.214 57.686 59.018 -0.198 0.000 1.339 108 C CB 0.979 28.547 27.740 -0.286 0.000 1.668 108 C HN 0.025 nan 8.230 nan 0.000 0.462 109 L N 0.429 121.464 121.223 -0.313 0.000 2.408 109 L HA 0.417 4.757 4.340 -0.000 0.000 0.268 109 L C -1.287 175.392 176.870 -0.318 0.000 0.986 109 L CA -0.426 54.266 54.840 -0.246 0.000 0.820 109 L CB 1.945 43.903 42.059 -0.168 0.000 1.303 109 L HN 0.780 nan 8.230 nan 0.000 0.411 110 Y N 2.682 122.966 120.300 -0.028 0.000 2.903 110 Y HA 0.214 4.764 4.550 0.000 0.000 0.387 110 Y C 0.518 176.404 175.900 -0.024 0.000 1.189 110 Y CA -0.306 57.781 58.100 -0.022 0.000 1.856 110 Y CB -0.060 38.392 38.460 -0.015 0.000 1.917 110 Y HN 0.418 nan 8.280 nan 0.000 0.448 111 K N 0.000 120.423 120.400 0.038 0.000 2.780 111 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 111 K CA 0.000 56.298 56.287 0.019 0.000 0.838 111 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 111 K HN 0.000 nan 8.250 nan 0.000 0.543