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 3i9e_1_2 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 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.119 0.000 1.302 2 F N 2.580 122.534 119.950 0.007 0.000 2.585 2 F HA 1.059 5.586 4.527 -0.000 0.000 0.350 2 F C -0.557 175.250 175.800 0.012 0.000 1.074 2 F CA -0.393 57.613 58.000 0.010 0.000 1.032 2 F CB 0.744 39.751 39.000 0.012 0.000 1.330 2 F HN 0.650 nan 8.300 nan 0.000 0.495 3 A N 0.401 123.526 122.820 0.507 0.000 2.567 3 A HA 0.794 5.114 4.320 -0.000 0.000 0.289 3 A C -1.895 175.856 177.584 0.279 0.000 1.177 3 A CA -0.736 51.498 52.037 0.328 0.000 0.694 3 A CB 1.511 20.599 19.000 0.147 0.000 1.292 3 A HN 0.658 nan 8.150 nan 0.000 0.425 4 I N 2.154 122.835 120.570 0.185 0.000 2.521 4 I HA 0.352 4.522 4.170 -0.000 0.000 0.277 4 I C -0.108 176.074 176.117 0.110 0.000 1.054 4 I CA -0.346 61.032 61.300 0.129 0.000 1.117 4 I CB 0.634 38.697 38.000 0.105 0.000 1.217 4 I HN 0.561 nan 8.210 nan 0.000 0.469 5 V N 3.360 123.350 119.914 0.127 0.000 2.837 5 V HA 0.644 4.764 4.120 -0.000 0.000 0.310 5 V C -0.062 176.130 176.094 0.164 0.000 1.059 5 V CA -0.815 61.554 62.300 0.116 0.000 1.004 5 V CB 2.299 34.173 31.823 0.085 0.000 1.045 5 V HN 0.723 nan 8.190 nan 0.000 0.465 6 K N 1.424 121.899 120.400 0.125 0.000 2.616 6 K HA 0.587 4.907 4.320 -0.000 0.000 0.241 6 K C -0.905 175.767 176.600 0.119 0.000 0.961 6 K CA -0.134 56.239 56.287 0.143 0.000 0.942 6 K CB 1.527 34.079 32.500 0.086 0.000 1.153 6 K HN 1.104 nan 8.250 nan 0.000 0.452 7 T N 0.993 115.646 114.554 0.165 0.000 2.903 7 T HA 0.545 4.896 4.350 -0.000 0.000 0.299 7 T C 0.414 175.206 174.700 0.154 0.000 1.093 7 T CA 0.555 62.715 62.100 0.100 0.000 1.002 7 T CB 1.374 70.252 68.868 0.017 0.000 1.127 7 T HN 0.762 nan 8.240 nan 0.000 0.488 8 G N 1.288 110.145 108.800 0.095 0.000 2.153 8 G HA2 0.043 4.003 3.960 -0.000 0.000 0.252 8 G HA3 0.043 4.003 3.960 -0.000 0.000 0.252 8 G C 1.206 176.165 174.900 0.099 0.000 0.994 8 G CA 0.821 45.982 45.100 0.102 0.000 0.698 8 G HN 2.226 nan 8.290 nan 0.000 0.521 9 G N -1.393 107.457 108.800 0.083 0.000 2.221 9 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.265 9 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.265 9 G C 0.072 174.999 174.900 0.045 0.000 1.041 9 G CA 1.359 46.492 45.100 0.055 0.000 0.807 9 G HN 1.297 nan 8.290 nan 0.000 0.502 10 K N -0.664 119.786 120.400 0.084 0.000 2.523 10 K HA 0.481 4.801 4.320 -0.000 0.000 0.257 10 K C -0.179 176.403 176.600 -0.031 0.000 0.932 10 K CA -0.796 55.476 56.287 -0.024 0.000 0.812 10 K CB 1.791 34.249 32.500 -0.069 0.000 1.326 10 K HN 0.278 nan 8.250 nan 0.000 0.433 11 Q N 1.461 121.130 119.800 -0.218 0.000 2.222 11 Q HA 0.464 4.804 4.340 -0.000 0.000 0.252 11 Q C -1.068 174.718 176.000 -0.355 0.000 0.926 11 Q CA -0.601 55.133 55.803 -0.115 0.000 0.899 11 Q CB 1.126 29.819 28.738 -0.075 0.000 1.250 11 Q HN 0.443 nan 8.270 nan 0.000 0.441 12 Y N -0.708 119.584 120.300 -0.012 0.000 2.588 12 Y HA 0.378 4.928 4.550 -0.000 0.000 0.343 12 Y C -0.202 175.683 175.900 -0.026 0.000 1.065 12 Y CA -1.176 56.911 58.100 -0.023 0.000 1.038 12 Y CB 1.684 40.132 38.460 -0.020 0.000 1.297 12 Y HN 0.366 nan 8.280 nan 0.000 0.467 13 R N 2.821 123.385 120.500 0.106 0.000 2.825 13 R HA 0.339 4.679 4.340 -0.000 0.000 0.261 13 R C -0.977 175.361 176.300 0.063 0.000 1.341 13 R CA -0.196 55.910 56.100 0.012 0.000 1.353 13 R CB -0.394 29.835 30.300 -0.118 0.000 1.191 13 R HN 0.631 nan 8.270 nan 0.000 0.590 14 V N -0.143 119.833 119.914 0.104 0.000 3.133 14 V HA 0.481 4.601 4.120 -0.000 0.000 0.305 14 V C 0.096 176.254 176.094 0.105 0.000 1.084 14 V CA -0.574 61.777 62.300 0.085 0.000 1.089 14 V CB 1.349 33.212 31.823 0.067 0.000 1.073 14 V HN 0.656 nan 8.190 nan 0.000 0.477 15 E N 1.493 121.735 120.200 0.070 0.000 2.478 15 E HA 0.335 4.685 4.350 -0.000 0.000 0.293 15 E C -3.131 173.491 176.600 0.037 0.000 1.011 15 E CA -1.606 54.837 56.400 0.072 0.000 0.834 15 E CB 2.579 32.332 29.700 0.089 0.000 1.226 15 E HN 0.654 nan 8.360 nan 0.000 0.419 16 P HA 0.079 nan 4.420 nan 0.000 0.262 16 P C 0.469 177.777 177.300 0.013 0.000 1.182 16 P CA 1.484 64.594 63.100 0.015 0.000 0.761 16 P CB 0.626 32.334 31.700 0.013 0.000 0.795 17 G N 2.118 110.920 108.800 0.005 0.000 2.164 17 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.212 17 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.212 17 G C -0.513 174.387 174.900 -0.000 0.000 1.031 17 G CA -0.372 44.729 45.100 0.002 0.000 0.730 17 G HN 0.598 nan 8.290 nan 0.000 0.501 18 L N -0.145 121.074 121.223 -0.005 0.000 2.333 18 L HA 0.715 5.055 4.340 -0.000 0.000 0.280 18 L C -0.392 176.460 176.870 -0.031 0.000 1.004 18 L CA -1.093 53.739 54.840 -0.013 0.000 0.820 18 L CB 1.338 43.393 42.059 -0.007 0.000 1.247 18 L HN 0.022 nan 8.230 nan 0.000 0.416 19 K N 4.427 124.805 120.400 -0.037 0.000 2.268 19 K HA 0.480 4.800 4.320 -0.000 0.000 0.276 19 K C -1.048 175.504 176.600 -0.079 0.000 1.080 19 K CA -0.104 56.149 56.287 -0.056 0.000 0.910 19 K CB 1.054 33.525 32.500 -0.048 0.000 1.163 19 K HN 0.356 nan 8.250 nan 0.000 0.465 20 L N 2.300 123.456 121.223 -0.111 0.000 2.362 20 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 20 L C -0.940 175.802 176.870 -0.213 0.000 1.002 20 L CA -0.683 54.068 54.840 -0.149 0.000 0.818 20 L CB 1.662 43.614 42.059 -0.178 0.000 1.298 20 L HN 0.435 nan 8.230 nan 0.000 0.420 21 R N 2.573 122.933 120.500 -0.233 0.000 2.346 21 R HA 0.838 5.178 4.340 -0.000 0.000 0.311 21 R C -1.538 174.609 176.300 -0.254 0.000 0.983 21 R CA -0.330 55.579 56.100 -0.318 0.000 0.880 21 R CB 1.312 31.374 30.300 -0.396 0.000 1.100 21 R HN 0.557 nan 8.270 nan 0.000 0.453 22 V N 2.103 121.878 119.914 -0.232 0.000 3.160 22 V HA 0.317 4.437 4.120 -0.000 0.000 0.310 22 V C -0.698 175.372 176.094 -0.041 0.000 1.181 22 V CA -1.105 61.087 62.300 -0.181 0.000 1.047 22 V CB 1.992 33.641 31.823 -0.290 0.000 1.068 22 V HN 0.696 nan 8.190 nan 0.000 0.441 23 E N 2.018 122.227 120.200 0.015 0.000 2.480 23 E HA 0.021 4.371 4.350 -0.000 0.000 0.258 23 E C 0.161 176.761 176.600 0.000 0.000 0.984 23 E CA 0.422 56.851 56.400 0.048 0.000 0.930 23 E CB 0.226 29.964 29.700 0.064 0.000 0.936 23 E HN 0.506 nan 8.360 nan 0.000 0.466 24 K N 4.069 124.470 120.400 0.003 0.000 2.548 24 K HA -0.093 4.227 4.320 -0.000 0.000 0.277 24 K C -0.670 175.892 176.600 -0.063 0.000 1.001 24 K CA 0.493 56.734 56.287 -0.075 0.000 1.102 24 K CB 0.112 32.586 32.500 -0.043 0.000 0.848 24 K HN 0.480 nan 8.250 nan 0.000 0.487 25 L N 2.962 124.117 121.223 -0.114 0.000 2.342 25 L HA 0.251 4.591 4.340 -0.000 0.000 0.271 25 L C -0.257 176.665 176.870 0.085 0.000 1.008 25 L CA -1.032 53.797 54.840 -0.018 0.000 0.818 25 L CB 1.608 43.650 42.059 -0.028 0.000 1.296 25 L HN 0.615 nan 8.230 nan 0.000 0.427 26 D N 2.393 122.843 120.400 0.082 0.000 2.517 26 D HA 0.517 5.157 4.640 -0.000 0.000 0.220 26 D C -0.610 175.744 176.300 0.090 0.000 1.158 26 D CA 0.105 54.166 54.000 0.102 0.000 0.992 26 D CB 0.433 41.269 40.800 0.060 0.000 1.058 26 D HN 0.682 nan 8.370 nan 0.000 0.516 27 A N 3.217 126.115 122.820 0.130 0.000 2.530 27 A HA 0.310 4.630 4.320 -0.000 0.000 0.297 27 A C -0.049 177.587 177.584 0.087 0.000 1.059 27 A CA -0.849 51.239 52.037 0.084 0.000 0.782 27 A CB 0.707 19.749 19.000 0.070 0.000 1.301 27 A HN 0.400 nan 8.150 nan 0.000 0.394 28 E N 2.649 122.861 120.200 0.020 0.000 2.721 28 E HA -0.139 4.211 4.350 -0.000 0.000 0.284 28 E C -1.147 175.449 176.600 -0.007 0.000 1.053 28 E CA 0.248 56.632 56.400 -0.026 0.000 1.015 28 E CB 0.746 30.436 29.700 -0.017 0.000 1.051 28 E HN 0.526 nan 8.360 nan 0.000 0.465 29 P HA -0.081 nan 4.420 nan 0.000 0.225 29 P C 0.880 178.195 177.300 0.024 0.000 1.156 29 P CA 1.295 64.388 63.100 -0.011 0.000 0.787 29 P CB 0.323 31.982 31.700 -0.069 0.000 0.802 30 G N 0.218 109.022 108.800 0.006 0.000 2.559 30 G HA2 0.250 4.210 3.960 -0.000 0.000 0.209 30 G HA3 0.250 4.210 3.960 -0.000 0.000 0.209 30 G C 0.860 175.769 174.900 0.015 0.000 1.151 30 G CA 0.537 45.643 45.100 0.010 0.000 0.824 30 G HN 0.453 nan 8.290 nan 0.000 0.543 31 A N -0.119 122.710 122.820 0.015 0.000 2.641 31 A HA 0.388 4.708 4.320 -0.000 0.000 0.239 31 A C 0.397 177.992 177.584 0.018 0.000 1.123 31 A CA 0.947 52.994 52.037 0.016 0.000 0.822 31 A CB -0.243 18.769 19.000 0.019 0.000 1.050 31 A HN 0.265 nan 8.150 nan 0.000 0.520 32 T N -0.069 114.493 114.554 0.013 0.000 2.841 32 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 32 T C -0.605 174.100 174.700 0.009 0.000 1.000 32 T CA -0.333 61.772 62.100 0.009 0.000 0.977 32 T CB 1.335 70.206 68.868 0.005 0.000 0.979 32 T HN 0.662 nan 8.240 nan 0.000 0.446 33 V N 2.260 122.178 119.914 0.005 0.000 2.769 33 V HA 0.605 4.725 4.120 -0.000 0.000 0.312 33 V C -0.255 175.839 176.094 -0.000 0.000 1.061 33 V CA -0.984 61.319 62.300 0.004 0.000 0.931 33 V CB 2.076 33.901 31.823 0.003 0.000 1.010 33 V HN 0.875 nan 8.190 nan 0.000 0.433 34 E N 3.640 123.842 120.200 0.002 0.000 2.176 34 E HA 0.471 4.821 4.350 -0.000 0.000 0.267 34 E C -1.185 175.417 176.600 0.005 0.000 0.893 34 E CA -0.723 55.679 56.400 0.003 0.000 0.761 34 E CB 1.610 31.313 29.700 0.005 0.000 1.133 34 E HN 0.700 nan 8.360 nan 0.000 0.409 35 L N 3.226 124.452 121.223 0.005 0.000 2.494 35 L HA 0.412 4.752 4.340 -0.000 0.000 0.251 35 L C -2.194 174.686 176.870 0.016 0.000 1.119 35 L CA -1.995 52.851 54.840 0.009 0.000 1.026 35 L CB 0.023 42.086 42.059 0.007 0.000 1.370 35 L HN 0.385 nan 8.230 nan 0.000 0.426 36 P HA -0.232 nan 4.420 nan 0.000 0.221 36 P C 0.952 178.264 177.300 0.022 0.000 1.153 36 P CA 1.415 64.525 63.100 0.016 0.000 0.858 36 P CB -0.103 31.605 31.700 0.014 0.000 0.783 37 V N -1.513 118.416 119.914 0.025 0.000 2.442 37 V HA 0.055 4.175 4.120 -0.000 0.000 0.272 37 V C 0.114 176.232 176.094 0.040 0.000 0.989 37 V CA 0.467 62.787 62.300 0.032 0.000 1.123 37 V CB -1.025 30.820 31.823 0.037 0.000 1.008 37 V HN -0.012 nan 8.190 nan 0.000 0.469 38 L N 5.560 126.807 121.223 0.038 0.000 2.464 38 L HA 0.452 4.792 4.340 -0.000 0.000 0.266 38 L C -0.157 176.740 176.870 0.045 0.000 0.965 38 L CA -0.746 54.121 54.840 0.046 0.000 0.833 38 L CB 2.272 44.353 42.059 0.037 0.000 1.296 38 L HN 0.424 nan 8.230 nan 0.000 0.405 39 L N 4.663 125.920 121.223 0.056 0.000 2.672 39 L HA 0.428 4.768 4.340 -0.000 0.000 0.236 39 L C 0.078 176.984 176.870 0.060 0.000 1.092 39 L CA 0.495 55.366 54.840 0.052 0.000 0.887 39 L CB 0.141 42.229 42.059 0.048 0.000 1.168 39 L HN 0.424 nan 8.230 nan 0.000 0.502 40 L N -1.158 120.114 121.223 0.082 0.000 2.469 40 L HA 0.689 5.029 4.340 -0.000 0.000 0.256 40 L C -0.367 176.540 176.870 0.061 0.000 1.006 40 L CA -0.409 54.485 54.840 0.090 0.000 0.832 40 L CB 2.542 44.702 42.059 0.168 0.000 1.421 40 L HN 0.056 nan 8.230 nan 0.000 0.410 41 G N -0.795 108.000 108.800 -0.009 0.000 2.420 41 G HA2 0.482 4.442 3.960 -0.000 0.000 0.331 41 G HA3 0.482 4.442 3.960 -0.000 0.000 0.331 41 G C 0.593 175.323 174.900 -0.285 0.000 1.168 41 G CA 0.066 45.108 45.100 -0.097 0.000 0.936 41 G HN 0.784 nan 8.290 nan 0.000 0.479 42 G N -0.001 108.508 108.800 -0.485 0.000 2.448 42 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.218 42 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.218 42 G C 0.730 175.341 174.900 -0.482 0.000 1.135 42 G CA 0.323 44.879 45.100 -0.906 0.000 0.784 42 G HN 0.487 nan 8.290 nan 0.000 0.543 43 E N 1.453 121.495 120.200 -0.265 0.000 2.354 43 E HA 0.179 4.529 4.350 -0.000 0.000 0.260 43 E C 0.460 176.994 176.600 -0.110 0.000 1.405 43 E CA -0.213 56.094 56.400 -0.155 0.000 1.728 43 E CB -0.079 29.558 29.700 -0.105 0.000 1.471 43 E HN 0.124 nan 8.360 nan 0.000 0.441 44 K N -0.901 119.427 120.400 -0.119 0.000 2.104 44 K HA -0.229 4.091 4.320 -0.000 0.000 0.393 44 K C 0.665 177.241 176.600 -0.040 0.000 1.666 44 K CA 1.387 57.637 56.287 -0.061 0.000 0.850 44 K CB -1.600 30.878 32.500 -0.036 0.000 1.151 44 K HN 0.404 nan 8.250 nan 0.000 0.823 45 T N -1.361 113.182 114.554 -0.019 0.000 3.319 45 T HA -0.194 4.156 4.350 -0.000 0.000 0.369 45 T C 0.428 175.121 174.700 -0.011 0.000 0.767 45 T CA 1.226 63.319 62.100 -0.011 0.000 1.948 45 T CB -0.902 67.959 68.868 -0.011 0.000 1.802 45 T HN 0.436 nan 8.240 nan 0.000 0.624 46 V N 0.579 120.485 119.914 -0.013 0.000 2.315 46 V HA 0.650 4.770 4.120 -0.000 0.000 0.265 46 V C 0.222 176.319 176.094 0.006 0.000 1.019 46 V CA 0.104 62.398 62.300 -0.009 0.000 0.824 46 V CB 1.188 32.998 31.823 -0.022 0.000 1.072 46 V HN 0.240 nan 8.190 nan 0.000 0.448 47 V N 5.470 125.392 119.914 0.012 0.000 3.671 47 V HA 0.690 4.810 4.120 -0.000 0.000 0.202 47 V C 1.163 177.268 176.094 0.018 0.000 1.188 47 V CA 1.150 63.464 62.300 0.022 0.000 1.325 47 V CB 0.349 32.187 31.823 0.026 0.000 1.470 47 V HN 1.688 nan 8.190 nan 0.000 0.520 48 G N 2.785 111.593 108.800 0.014 0.000 3.176 48 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.405 48 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.405 48 G C 0.499 175.407 174.900 0.013 0.000 0.496 48 G CA 0.971 46.077 45.100 0.011 0.000 1.094 48 G HN 2.258 nan 8.290 nan 0.000 0.527 49 T N 1.532 116.093 114.554 0.011 0.000 3.519 49 T HA -0.267 4.083 4.350 -0.000 0.000 0.427 49 T C 0.068 174.776 174.700 0.014 0.000 0.943 49 T CA 2.082 64.189 62.100 0.011 0.000 1.210 49 T CB -1.647 67.227 68.868 0.010 0.000 1.010 49 T HN 0.998 nan 8.240 nan 0.000 0.467 50 P HA 0.179 nan 4.420 nan 0.000 0.199 50 P C 1.166 178.478 177.300 0.020 0.000 1.169 50 P CA 0.835 63.946 63.100 0.017 0.000 0.900 50 P CB -0.587 31.123 31.700 0.016 0.000 0.733 51 V N 0.507 120.433 119.914 0.020 0.000 3.441 51 V HA 0.030 4.150 4.120 -0.000 0.000 0.300 51 V C 1.656 177.761 176.094 0.018 0.000 1.091 51 V CA 0.128 62.441 62.300 0.021 0.000 1.099 51 V CB 0.742 32.577 31.823 0.019 0.000 1.138 51 V HN 0.135 nan 8.190 nan 0.000 0.471 52 V N -1.707 118.217 119.914 0.017 0.000 3.099 52 V HA 0.336 4.456 4.120 -0.000 0.000 0.356 52 V C 1.015 177.115 176.094 0.010 0.000 1.364 52 V CA 0.241 62.549 62.300 0.013 0.000 1.229 52 V CB -0.835 30.995 31.823 0.012 0.000 1.227 52 V HN 1.011 nan 8.190 nan 0.000 0.493 53 E N 0.757 120.964 120.200 0.011 0.000 2.439 53 E HA -0.329 4.021 4.350 -0.000 0.000 0.243 53 E C 1.149 177.753 176.600 0.007 0.000 1.402 53 E CA 1.319 57.725 56.400 0.009 0.000 0.702 53 E CB -0.944 28.761 29.700 0.007 0.000 1.229 53 E HN 0.935 nan 8.360 nan 0.000 0.397 54 G N -1.257 107.547 108.800 0.007 0.000 2.445 54 G HA2 0.403 4.363 3.960 -0.000 0.000 0.204 54 G HA3 0.403 4.363 3.960 -0.000 0.000 0.204 54 G C 0.253 175.157 174.900 0.006 0.000 1.542 54 G CA 0.289 45.392 45.100 0.005 0.000 0.584 54 G HN 0.435 nan 8.290 nan 0.000 1.127 55 A N 0.193 123.017 122.820 0.006 0.000 2.310 55 A HA 0.798 5.118 4.320 -0.000 0.000 0.260 55 A C 0.270 177.861 177.584 0.011 0.000 1.112 55 A CA 0.696 52.738 52.037 0.007 0.000 0.804 55 A CB 0.492 19.496 19.000 0.007 0.000 1.081 55 A HN 1.003 nan 8.150 nan 0.000 0.499 56 S N -2.460 113.247 115.700 0.012 0.000 2.633 56 S HA 0.465 4.935 4.470 -0.000 0.000 0.271 56 S C -0.972 173.636 174.600 0.014 0.000 1.112 56 S CA 0.025 58.234 58.200 0.014 0.000 0.828 56 S CB 0.931 64.138 63.200 0.011 0.000 1.086 56 S HN 2.087 nan 8.310 nan 0.000 0.461 57 V N -0.550 119.373 119.914 0.014 0.000 2.823 57 V HA 0.951 5.071 4.120 -0.000 0.000 0.312 57 V C -1.260 174.837 176.094 0.005 0.000 1.072 57 V CA -0.552 61.755 62.300 0.012 0.000 0.937 57 V CB 1.848 33.682 31.823 0.018 0.000 1.013 57 V HN 0.710 nan 8.190 nan 0.000 0.430 58 V N 4.944 124.860 119.914 0.003 0.000 2.370 58 V HA 0.890 5.010 4.120 -0.000 0.000 0.283 58 V C 0.535 176.626 176.094 -0.005 0.000 1.023 58 V CA 0.445 62.745 62.300 -0.001 0.000 0.857 58 V CB 0.982 32.805 31.823 0.001 0.000 0.985 58 V HN 1.428 nan 8.190 nan 0.000 0.443 59 A N 4.267 127.081 122.820 -0.011 0.000 2.413 59 A HA 0.835 5.155 4.320 -0.000 0.000 0.307 59 A C -0.695 176.882 177.584 -0.012 0.000 1.087 59 A CA -0.685 51.341 52.037 -0.018 0.000 0.750 59 A CB 1.681 20.660 19.000 -0.034 0.000 1.296 59 A HN 0.753 nan 8.150 nan 0.000 0.423 60 E N 0.868 121.061 120.200 -0.011 0.000 2.158 60 E HA 0.446 4.796 4.350 -0.000 0.000 0.271 60 E C -0.669 175.931 176.600 -0.000 0.000 0.911 60 E CA -0.688 55.711 56.400 -0.002 0.000 0.767 60 E CB 1.683 31.383 29.700 0.000 0.000 1.120 60 E HN 0.824 nan 8.360 nan 0.000 0.405 61 V N 5.398 125.322 119.914 0.017 0.000 2.450 61 V HA 0.032 4.152 4.120 -0.000 0.000 0.281 61 V C 0.312 176.434 176.094 0.046 0.000 1.019 61 V CA 0.007 62.329 62.300 0.037 0.000 1.062 61 V CB 0.445 32.326 31.823 0.096 0.000 0.979 61 V HN 0.761 nan 8.190 nan 0.000 0.477 62 L N 6.437 127.678 121.223 0.030 0.000 2.599 62 L HA 0.627 4.967 4.340 -0.000 0.000 0.230 62 L C 1.228 178.138 176.870 0.067 0.000 1.141 62 L CA 1.233 56.091 54.840 0.031 0.000 0.877 62 L CB -0.903 41.158 42.059 0.004 0.000 1.009 62 L HN 1.241 nan 8.230 nan 0.000 0.447 63 G N -2.457 106.423 108.800 0.134 0.000 2.369 63 G HA2 0.149 4.109 3.960 -0.000 0.000 0.295 63 G HA3 0.149 4.109 3.960 -0.000 0.000 0.295 63 G C -1.697 173.454 174.900 0.419 0.000 1.298 63 G CA -0.955 44.279 45.100 0.224 0.000 0.940 63 G HN 0.021 nan 8.290 nan 0.000 0.536 64 H N -0.974 118.151 119.070 0.091 0.000 2.637 64 H HA 0.818 5.374 4.556 -0.000 0.000 0.363 64 H C 0.587 175.993 175.328 0.130 0.000 1.131 64 H CA 0.278 56.403 56.048 0.129 0.000 1.183 64 H CB 1.826 31.623 29.762 0.057 0.000 1.637 64 H HN 1.213 nan 8.280 nan 0.000 0.531 65 G N 0.916 109.834 108.800 0.196 0.000 2.687 65 G HA2 0.516 4.476 3.960 -0.000 0.000 0.291 65 G HA3 0.516 4.476 3.960 -0.000 0.000 0.291 65 G C -1.290 173.173 174.900 -0.728 0.000 1.420 65 G CA -1.003 44.017 45.100 -0.132 0.000 0.796 65 G HN 0.383 nan 8.290 nan 0.000 0.485 66 R N -0.537 119.634 120.500 -0.547 0.000 2.514 66 R HA 0.582 4.922 4.340 -0.000 0.000 0.301 66 R C 0.100 176.133 176.300 -0.445 0.000 0.962 66 R CA -0.636 55.163 56.100 -0.501 0.000 0.882 66 R CB 2.108 32.257 30.300 -0.251 0.000 1.143 66 R HN 0.659 nan 8.270 nan 0.000 0.452 67 G N 1.938 110.524 108.800 -0.357 0.000 2.372 67 G HA2 0.130 4.090 3.960 -0.000 0.000 0.283 67 G HA3 0.130 4.090 3.960 -0.000 0.000 0.283 67 G C -0.230 174.644 174.900 -0.042 0.000 1.177 67 G CA -0.542 44.501 45.100 -0.096 0.000 0.842 67 G HN 0.395 nan 8.290 nan 0.000 0.503 68 K N 1.414 121.819 120.400 0.009 0.000 2.476 68 K HA -0.099 4.221 4.320 -0.000 0.000 0.273 68 K C 0.831 177.439 176.600 0.012 0.000 1.056 68 K CA 0.633 56.925 56.287 0.010 0.000 1.150 68 K CB 0.429 32.945 32.500 0.028 0.000 0.838 68 K HN 0.529 nan 8.250 nan 0.000 0.486 69 K N 3.395 123.795 120.400 0.000 0.000 2.530 69 K HA -0.045 4.275 4.320 -0.000 0.000 0.280 69 K C -0.314 176.310 176.600 0.040 0.000 1.004 69 K CA 0.390 56.686 56.287 0.014 0.000 1.071 69 K CB 0.325 32.827 32.500 0.004 0.000 0.876 69 K HN 0.431 nan 8.250 nan 0.000 0.487 70 I N 5.488 126.101 120.570 0.072 0.000 2.362 70 I HA 0.111 4.281 4.170 -0.000 0.000 0.289 70 I C -0.822 175.338 176.117 0.072 0.000 0.994 70 I CA -1.102 60.241 61.300 0.072 0.000 1.158 70 I CB 1.272 39.327 38.000 0.092 0.000 1.315 70 I HN 0.466 nan 8.210 nan 0.000 0.451 71 L N 8.002 129.251 121.223 0.045 0.000 2.283 71 L HA 0.256 4.596 4.340 -0.000 0.000 0.287 71 L C -0.068 176.821 176.870 0.031 0.000 1.073 71 L CA 0.085 54.948 54.840 0.038 0.000 0.822 71 L CB 1.313 43.387 42.059 0.025 0.000 1.186 71 L HN 0.285 nan 8.230 nan 0.000 0.436 72 V N 5.234 125.167 119.914 0.032 0.000 2.334 72 V HA 0.560 4.680 4.120 -0.000 0.000 0.267 72 V C 0.213 176.322 176.094 0.025 0.000 1.040 72 V CA -0.087 62.224 62.300 0.018 0.000 0.866 72 V CB 1.023 32.843 31.823 -0.004 0.000 1.019 72 V HN 0.902 nan 8.190 nan 0.000 0.468 73 S N 6.258 121.977 115.700 0.032 0.000 2.593 73 S HA 0.783 5.253 4.470 -0.000 0.000 0.297 73 S C -0.714 173.933 174.600 0.079 0.000 1.112 73 S CA -0.790 57.439 58.200 0.047 0.000 1.043 73 S CB 1.929 65.157 63.200 0.047 0.000 1.054 73 S HN 0.774 nan 8.310 nan 0.000 0.516 74 K N 1.054 121.522 120.400 0.113 0.000 2.513 74 K HA 0.583 4.903 4.320 -0.000 0.000 0.251 74 K C -1.912 174.864 176.600 0.292 0.000 0.939 74 K CA -0.435 55.971 56.287 0.199 0.000 0.793 74 K CB 1.930 34.563 32.500 0.222 0.000 1.241 74 K HN 0.615 nan 8.250 nan 0.000 0.431 75 F N 2.257 122.304 119.950 0.162 0.000 2.574 75 F HA 0.462 4.989 4.527 -0.000 0.000 0.313 75 F C -1.513 174.408 175.800 0.203 0.000 1.130 75 F CA -0.643 57.463 58.000 0.176 0.000 0.936 75 F CB 1.510 40.559 39.000 0.081 0.000 1.219 75 F HN 0.242 nan 8.300 nan 0.000 0.445 76 K N 5.430 125.777 120.400 -0.089 0.000 2.425 76 K HA 0.698 5.018 4.320 -0.000 0.000 0.259 76 K C -0.488 175.851 176.600 -0.435 0.000 0.978 76 K CA -0.899 55.320 56.287 -0.114 0.000 0.883 76 K CB 1.733 34.120 32.500 -0.188 0.000 1.110 76 K HN 0.766 nan 8.250 nan 0.000 0.436 77 A N 3.232 126.018 122.820 -0.058 0.000 2.531 77 A HA 0.056 4.376 4.320 -0.000 0.000 0.236 77 A C -0.206 177.353 177.584 -0.042 0.000 1.062 77 A CA 0.188 52.263 52.037 0.063 0.000 0.760 77 A CB -0.182 19.021 19.000 0.339 0.000 0.995 77 A HN 0.881 nan 8.150 nan 0.000 0.501 78 K N -0.169 120.212 120.400 -0.032 0.000 3.974 78 K HA -0.102 4.218 4.320 -0.000 0.000 0.280 78 K C -0.208 176.359 176.600 -0.056 0.000 0.949 78 K CA 0.753 57.025 56.287 -0.024 0.000 0.817 78 K CB -1.503 31.001 32.500 0.008 0.000 1.535 78 K HN 1.304 nan 8.250 nan 0.000 0.444 79 V N 0.407 120.269 119.914 -0.088 0.000 5.919 79 V HA -0.066 4.054 4.120 -0.000 0.000 0.972 79 V C -0.625 175.440 176.094 -0.049 0.000 2.702 79 V CA 0.100 62.362 62.300 -0.063 0.000 4.861 79 V CB 0.238 32.017 31.823 -0.074 0.000 0.515 79 V HN 0.567 nan 8.190 nan 0.000 0.668 80 Q N 0.503 120.252 119.800 -0.086 0.000 2.423 80 Q HA -0.234 4.106 4.340 -0.000 0.000 0.332 80 Q C -0.700 175.276 176.000 -0.040 0.000 1.355 80 Q CA 1.606 57.364 55.803 -0.074 0.000 0.947 80 Q CB -1.557 27.160 28.738 -0.034 0.000 1.189 80 Q HN 0.925 nan 8.270 nan 0.000 0.418 81 Y N -0.131 120.015 120.300 -0.257 0.000 2.326 81 Y HA 0.555 5.105 4.550 -0.000 0.000 0.329 81 Y C -0.336 175.424 175.900 -0.233 0.000 0.973 81 Y CA -0.690 57.289 58.100 -0.201 0.000 1.162 81 Y CB 1.095 39.450 38.460 -0.174 0.000 1.147 81 Y HN 0.139 nan 8.280 nan 0.000 0.456 82 R N 5.445 125.628 120.500 -0.529 0.000 2.584 82 R HA 0.612 4.952 4.340 -0.000 0.000 0.276 82 R C -1.491 174.576 176.300 -0.389 0.000 1.046 82 R CA -1.182 54.734 56.100 -0.307 0.000 0.906 82 R CB 2.060 32.305 30.300 -0.091 0.000 1.215 82 R HN 0.476 nan 8.270 nan 0.000 0.449 83 R N 1.926 122.274 120.500 -0.253 0.000 2.574 83 R HA 0.344 4.684 4.340 -0.000 0.000 0.288 83 R C -1.108 175.157 176.300 -0.058 0.000 1.004 83 R CA -0.833 55.157 56.100 -0.183 0.000 0.895 83 R CB 2.398 32.584 30.300 -0.190 0.000 1.191 83 R HN 0.548 nan 8.270 nan 0.000 0.444 84 K N 2.445 122.820 120.400 -0.042 0.000 2.358 84 K HA 0.350 4.670 4.320 -0.000 0.000 0.260 84 K C -1.048 175.552 176.600 -0.002 0.000 0.956 84 K CA -0.496 55.786 56.287 -0.010 0.000 0.834 84 K CB 1.396 33.893 32.500 -0.006 0.000 1.102 84 K HN 0.525 nan 8.250 nan 0.000 0.431 85 K N 2.670 123.078 120.400 0.014 0.000 2.482 85 K HA 0.456 4.776 4.320 -0.000 0.000 0.251 85 K C -0.885 175.742 176.600 0.045 0.000 0.936 85 K CA -0.814 55.489 56.287 0.027 0.000 0.791 85 K CB 1.810 34.329 32.500 0.032 0.000 1.213 85 K HN 0.684 nan 8.250 nan 0.000 0.428 86 G N 2.268 111.097 108.800 0.048 0.000 2.367 86 G HA2 0.351 4.311 3.960 -0.000 0.000 0.314 86 G HA3 0.351 4.311 3.960 -0.000 0.000 0.314 86 G C -1.487 173.477 174.900 0.107 0.000 1.130 86 G CA -0.204 44.931 45.100 0.058 0.000 0.864 86 G HN 0.722 nan 8.290 nan 0.000 0.486 87 H N 0.503 119.570 119.070 -0.005 0.000 2.806 87 H HA 0.667 5.223 4.556 -0.000 0.000 0.367 87 H C -0.495 174.824 175.328 -0.014 0.000 1.136 87 H CA -0.879 55.164 56.048 -0.007 0.000 1.178 87 H CB 1.530 31.292 29.762 -0.001 0.000 1.718 87 H HN 0.425 nan 8.280 nan 0.000 0.540 88 R N 3.836 123.988 120.500 -0.579 0.000 2.539 88 R HA 0.130 4.470 4.340 -0.000 0.000 0.295 88 R C -1.256 174.735 176.300 -0.515 0.000 1.138 88 R CA -0.986 54.890 56.100 -0.373 0.000 0.936 88 R CB 1.849 32.009 30.300 -0.234 0.000 1.182 88 R HN 0.522 nan 8.270 nan 0.000 0.459 89 Q N 4.703 124.335 119.800 -0.280 0.000 2.296 89 Q HA 0.188 4.528 4.340 -0.000 0.000 0.263 89 Q C -2.117 173.781 176.000 -0.169 0.000 1.026 89 Q CA -1.580 54.148 55.803 -0.125 0.000 0.912 89 Q CB 0.848 29.650 28.738 0.107 0.000 1.198 89 Q HN 0.252 nan 8.270 nan 0.000 0.407 90 P HA 0.087 nan 4.420 nan 0.000 0.275 90 P C -1.330 175.920 177.300 -0.085 0.000 1.228 90 P CA -0.003 62.975 63.100 -0.205 0.000 0.786 90 P CB 0.538 32.171 31.700 -0.112 0.000 0.927 91 Y N -1.315 118.951 120.300 -0.056 0.000 3.071 91 Y HA 0.833 5.383 4.550 -0.000 0.000 0.301 91 Y C -0.809 174.976 175.900 -0.192 0.000 1.657 91 Y CA -1.556 56.489 58.100 -0.092 0.000 1.078 91 Y CB -0.115 38.311 38.460 -0.057 0.000 1.465 91 Y HN 0.519 nan 8.280 nan 0.000 0.496 92 T N -1.775 112.862 114.554 0.138 0.000 3.193 92 T HA 0.384 4.734 4.350 -0.000 0.000 0.332 92 T C -1.558 173.032 174.700 -0.184 0.000 1.208 92 T CA -0.732 61.289 62.100 -0.132 0.000 1.080 92 T CB 1.887 70.501 68.868 -0.423 0.000 1.180 92 T HN 0.875 nan 8.240 nan 0.000 0.469 93 E N 3.176 123.284 120.200 -0.152 0.000 2.115 93 E HA 0.584 4.934 4.350 -0.000 0.000 0.282 93 E C -0.723 175.813 176.600 -0.106 0.000 0.987 93 E CA -0.782 55.504 56.400 -0.189 0.000 0.797 93 E CB 0.636 30.223 29.700 -0.188 0.000 1.086 93 E HN 0.601 nan 8.360 nan 0.000 0.397 94 L N 3.830 124.979 121.223 -0.123 0.000 2.332 94 L HA 0.542 4.882 4.340 -0.000 0.000 0.269 94 L C -0.569 176.257 176.870 -0.074 0.000 1.016 94 L CA -1.205 53.584 54.840 -0.085 0.000 0.809 94 L CB 1.402 43.402 42.059 -0.098 0.000 1.280 94 L HN 0.457 nan 8.230 nan 0.000 0.447 95 L N 2.831 124.025 121.223 -0.048 0.000 2.381 95 L HA 0.484 4.824 4.340 -0.000 0.000 0.274 95 L C -0.775 176.078 176.870 -0.029 0.000 0.988 95 L CA -0.509 54.310 54.840 -0.036 0.000 0.824 95 L CB 1.930 43.975 42.059 -0.023 0.000 1.263 95 L HN 0.396 nan 8.230 nan 0.000 0.410 96 I N 5.238 125.794 120.570 -0.024 0.000 2.371 96 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 96 I C 0.886 177.000 176.117 -0.005 0.000 1.028 96 I CA 0.117 61.409 61.300 -0.014 0.000 1.345 96 I CB 1.213 39.210 38.000 -0.006 0.000 1.407 96 I HN 0.692 nan 8.210 nan 0.000 0.501 97 K N 3.308 123.706 120.400 -0.003 0.000 2.309 97 K HA 0.200 4.520 4.320 -0.000 0.000 0.210 97 K C 0.122 176.724 176.600 0.002 0.000 1.114 97 K CA 0.070 56.356 56.287 -0.000 0.000 0.912 97 K CB 0.564 33.063 32.500 -0.002 0.000 1.198 97 K HN 0.477 nan 8.250 nan 0.000 0.471 98 E N 1.465 121.666 120.200 0.002 0.000 2.227 98 E HA 0.215 4.565 4.350 -0.000 0.000 0.268 98 E C -0.536 176.068 176.600 0.006 0.000 0.907 98 E CA -0.486 55.915 56.400 0.003 0.000 0.786 98 E CB 2.166 31.867 29.700 0.001 0.000 1.191 98 E HN 0.172 nan 8.360 nan 0.000 0.411 99 I N -0.519 120.054 120.570 0.005 0.000 2.934 99 I HA 0.345 4.515 4.170 -0.000 0.000 0.312 99 I C -0.057 176.060 176.117 0.000 0.000 1.342 99 I CA -0.602 60.702 61.300 0.007 0.000 0.946 99 I CB -0.391 37.613 38.000 0.007 0.000 2.034 99 I HN 0.130 nan 8.210 nan 0.000 0.604 100 R N 2.228 122.729 120.500 0.002 0.000 2.399 100 R HA 0.412 4.752 4.340 -0.000 0.000 0.324 100 R C 0.721 177.021 176.300 -0.001 0.000 1.030 100 R CA 0.160 56.260 56.100 -0.001 0.000 0.984 100 R CB 0.747 31.047 30.300 0.001 0.000 0.961 100 R HN 0.698 nan 8.270 nan 0.000 0.433 101 G N 0.000 108.797 108.800 -0.005 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 45.096 45.100 -0.006 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925