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 3oi1_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 0.000 176.380 176.300 0.133 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 F N -0.138 119.818 119.950 0.010 0.000 2.010 2 F HA 0.749 5.276 4.527 0.000 0.000 0.218 2 F C -0.720 175.090 175.800 0.017 0.000 1.296 2 F CA 0.656 58.664 58.000 0.013 0.000 1.176 2 F CB -0.378 38.629 39.000 0.012 0.000 2.064 2 F HN 0.922 nan 8.300 nan 0.000 0.107 3 A N 1.292 124.175 122.820 0.105 0.000 2.435 3 A HA -0.031 4.289 4.320 0.000 0.000 0.686 3 A C -1.035 176.464 177.584 -0.142 0.000 0.138 3 A CA 0.244 52.262 52.037 -0.032 0.000 0.025 3 A CB -1.945 17.073 19.000 0.029 0.000 3.974 3 A HN 0.443 nan 8.150 nan 0.000 0.548 4 I N 3.878 124.366 120.570 -0.137 0.000 2.347 4 I HA 0.326 4.496 4.170 0.000 0.000 0.283 4 I C 0.700 176.799 176.117 -0.031 0.000 1.058 4 I CA -0.498 60.733 61.300 -0.116 0.000 1.202 4 I CB 1.094 39.007 38.000 -0.146 0.000 1.386 4 I HN 0.696 nan 8.210 nan 0.000 0.475 5 V N 7.764 127.687 119.914 0.016 0.000 2.834 5 V HA 0.291 4.411 4.120 0.000 0.000 0.301 5 V C 0.082 176.233 176.094 0.096 0.000 1.066 5 V CA -0.197 62.128 62.300 0.041 0.000 1.052 5 V CB 1.639 33.480 31.823 0.032 0.000 1.021 5 V HN 0.835 nan 8.190 nan 0.000 0.480 6 K N 3.703 124.147 120.400 0.074 0.000 2.270 6 K HA 0.741 5.061 4.320 0.000 0.000 0.255 6 K C -1.013 175.645 176.600 0.096 0.000 0.936 6 K CA -0.375 55.975 56.287 0.104 0.000 0.809 6 K CB 2.008 34.538 32.500 0.049 0.000 1.131 6 K HN 0.776 nan 8.250 nan 0.000 0.427 7 T N 0.891 115.537 114.554 0.154 0.000 3.047 7 T HA 0.460 4.810 4.350 0.000 0.000 0.340 7 T C 0.331 175.115 174.700 0.140 0.000 1.421 7 T CA 0.464 62.620 62.100 0.093 0.000 1.090 7 T CB 1.053 69.930 68.868 0.014 0.000 1.292 7 T HN 1.176 nan 8.240 nan 0.000 0.480 8 G N 1.786 110.641 108.800 0.091 0.000 2.159 8 G HA2 0.161 4.121 3.960 0.000 0.000 0.256 8 G HA3 0.161 4.121 3.960 0.000 0.000 0.256 8 G C 1.375 176.329 174.900 0.091 0.000 0.977 8 G CA 0.971 46.132 45.100 0.101 0.000 0.652 8 G HN 2.444 nan 8.290 nan 0.000 0.531 9 G N -1.320 107.525 108.800 0.076 0.000 2.171 9 G HA2 -0.051 3.909 3.960 0.000 0.000 0.238 9 G HA3 -0.051 3.909 3.960 0.000 0.000 0.238 9 G C -0.053 174.869 174.900 0.037 0.000 1.039 9 G CA 1.188 46.316 45.100 0.047 0.000 0.759 9 G HN 1.270 nan 8.290 nan 0.000 0.501 10 K N -0.379 120.067 120.400 0.076 0.000 2.527 10 K HA 0.582 4.902 4.320 0.000 0.000 0.260 10 K C -0.097 176.514 176.600 0.019 0.000 0.937 10 K CA -0.903 55.376 56.287 -0.012 0.000 0.826 10 K CB 1.658 34.133 32.500 -0.040 0.000 1.359 10 K HN 0.361 nan 8.250 nan 0.000 0.434 11 Q N 1.669 121.352 119.800 -0.195 0.000 2.301 11 Q HA 0.548 4.888 4.340 0.000 0.000 0.267 11 Q C -1.059 174.732 176.000 -0.350 0.000 1.035 11 Q CA -0.937 54.813 55.803 -0.087 0.000 0.856 11 Q CB 1.763 30.462 28.738 -0.065 0.000 1.337 11 Q HN 0.545 nan 8.270 nan 0.000 0.450 12 Y N -0.446 119.821 120.300 -0.056 0.000 2.534 12 Y HA 0.364 4.914 4.550 0.000 0.000 0.345 12 Y C -0.574 175.270 175.900 -0.092 0.000 1.031 12 Y CA -1.326 56.739 58.100 -0.059 0.000 1.022 12 Y CB 2.240 40.678 38.460 -0.037 0.000 1.292 12 Y HN 0.636 nan 8.280 nan 0.000 0.459 13 R N 1.800 122.317 120.500 0.029 0.000 2.369 13 R HA 0.590 4.930 4.340 0.000 0.000 0.310 13 R C -1.478 174.824 176.300 0.004 0.000 1.141 13 R CA -0.449 55.595 56.100 -0.093 0.000 1.116 13 R CB -0.088 30.053 30.300 -0.266 0.000 1.135 13 R HN 0.440 nan 8.270 nan 0.000 0.529 14 V N 1.096 121.023 119.914 0.022 0.000 2.953 14 V HA 0.354 4.474 4.120 0.000 0.000 0.304 14 V C 0.509 176.653 176.094 0.084 0.000 1.073 14 V CA -0.575 61.753 62.300 0.047 0.000 1.064 14 V CB 1.112 32.948 31.823 0.022 0.000 1.047 14 V HN 0.771 nan 8.190 nan 0.000 0.478 15 E N 2.591 122.842 120.200 0.085 0.000 2.476 15 E HA 0.373 4.723 4.350 0.000 0.000 0.246 15 E C -1.928 174.712 176.600 0.066 0.000 0.872 15 E CA -1.611 54.852 56.400 0.105 0.000 0.867 15 E CB 1.600 31.366 29.700 0.110 0.000 1.533 15 E HN 0.432 nan 8.360 nan 0.000 0.399 16 P HA -0.062 nan 4.420 nan 0.000 0.217 16 P C 0.238 177.556 177.300 0.029 0.000 1.150 16 P CA 0.995 64.118 63.100 0.038 0.000 0.832 16 P CB 0.318 32.036 31.700 0.030 0.000 0.787 17 G N 0.692 109.509 108.800 0.029 0.000 2.618 17 G HA2 0.558 4.518 3.960 0.000 0.000 0.280 17 G HA3 0.558 4.518 3.960 0.000 0.000 0.280 17 G C -0.943 173.970 174.900 0.022 0.000 1.458 17 G CA -0.211 44.903 45.100 0.022 0.000 1.224 17 G HN 0.212 nan 8.290 nan 0.000 0.576 18 L N -0.468 120.766 121.223 0.019 0.000 2.827 18 L HA 0.948 5.288 4.340 0.000 0.000 0.315 18 L C -1.082 175.793 176.870 0.009 0.000 0.769 18 L CA -1.129 53.722 54.840 0.017 0.000 1.120 18 L CB 0.358 42.431 42.059 0.024 0.000 1.712 18 L HN 1.090 nan 8.230 nan 0.000 0.343 19 K N -1.221 119.183 120.400 0.007 0.000 5.780 19 K HA 0.696 5.016 4.320 0.000 0.000 0.760 19 K C -2.317 174.278 176.600 -0.009 0.000 0.933 19 K CA 0.178 56.459 56.287 -0.010 0.000 1.032 19 K CB -0.490 31.993 32.500 -0.028 0.000 1.969 19 K HN 0.844 nan 8.250 nan 0.000 0.977 20 L N 0.185 121.387 121.223 -0.034 0.000 2.357 20 L HA 0.675 5.015 4.340 0.000 0.000 0.244 20 L C -0.561 176.281 176.870 -0.046 0.000 1.115 20 L CA -0.954 53.874 54.840 -0.020 0.000 0.919 20 L CB 1.102 43.168 42.059 0.012 0.000 1.532 20 L HN 0.589 nan 8.230 nan 0.000 0.416 21 R N -0.673 119.818 120.500 -0.014 0.000 2.734 21 R HA 0.372 4.712 4.340 0.000 0.000 0.266 21 R C 0.143 176.415 176.300 -0.047 0.000 1.044 21 R CA 0.013 56.109 56.100 -0.006 0.000 1.128 21 R CB 0.286 30.604 30.300 0.031 0.000 1.010 21 R HN 0.417 nan 8.270 nan 0.000 0.461 22 V N 0.043 119.939 119.914 -0.030 0.000 3.245 22 V HA 0.183 4.303 4.120 0.000 0.000 0.246 22 V C -0.779 175.343 176.094 0.045 0.000 1.487 22 V CA 0.135 62.395 62.300 -0.068 0.000 1.154 22 V CB 0.141 31.876 31.823 -0.147 0.000 0.971 22 V HN 0.890 nan 8.190 nan 0.000 0.443 23 E N 0.164 120.411 120.200 0.079 0.000 6.338 23 E HA -0.027 4.323 4.350 0.000 0.000 0.514 23 E C -0.480 176.175 176.600 0.092 0.000 0.761 23 E CA -0.158 56.325 56.400 0.139 0.000 2.771 23 E CB 0.024 29.822 29.700 0.164 0.000 0.815 23 E HN 0.282 nan 8.360 nan 0.000 0.271 24 K N 3.443 123.895 120.400 0.086 0.000 2.464 24 K HA -0.103 4.217 4.320 0.000 0.000 0.265 24 K C -0.679 175.950 176.600 0.049 0.000 1.055 24 K CA 0.846 57.164 56.287 0.053 0.000 1.161 24 K CB 0.105 32.617 32.500 0.020 0.000 0.804 24 K HN 0.349 nan 8.250 nan 0.000 0.486 25 L N 3.897 125.154 121.223 0.057 0.000 2.329 25 L HA 0.129 4.469 4.340 0.000 0.000 0.279 25 L C 1.324 178.222 176.870 0.048 0.000 1.014 25 L CA -0.522 54.345 54.840 0.045 0.000 0.814 25 L CB 1.494 43.575 42.059 0.038 0.000 1.257 25 L HN 0.717 nan 8.230 nan 0.000 0.424 26 D N 2.490 122.907 120.400 0.028 0.000 2.411 26 D HA -0.120 4.520 4.640 0.000 0.000 0.226 26 D C 1.132 177.456 176.300 0.040 0.000 0.988 26 D CA 0.438 54.453 54.000 0.026 0.000 0.938 26 D CB 0.499 41.307 40.800 0.013 0.000 0.883 26 D HN 0.668 nan 8.370 nan 0.000 0.525 27 A N 1.242 124.099 122.820 0.062 0.000 2.558 27 A HA -0.059 4.261 4.320 0.000 0.000 0.235 27 A C 1.377 179.060 177.584 0.165 0.000 1.677 27 A CA 0.285 52.385 52.037 0.104 0.000 1.531 27 A CB -0.809 18.239 19.000 0.080 0.000 0.841 27 A HN 0.364 nan 8.150 nan 0.000 0.631 28 E N 0.234 120.484 120.200 0.083 0.000 2.446 28 E HA -0.258 4.092 4.350 0.000 0.000 0.248 28 E C -1.406 175.217 176.600 0.039 0.000 1.081 28 E CA 1.433 57.863 56.400 0.051 0.000 1.143 28 E CB -2.462 27.256 29.700 0.029 0.000 1.012 28 E HN 0.588 nan 8.360 nan 0.000 0.487 29 P HA 0.114 nan 4.420 nan 0.000 0.277 29 P C 0.695 177.951 177.300 -0.073 0.000 1.240 29 P CA 0.356 63.460 63.100 0.007 0.000 0.798 29 P CB 1.181 32.899 31.700 0.031 0.000 0.979 30 G N 1.083 109.788 108.800 -0.158 0.000 2.421 30 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 30 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 30 G C 0.867 175.683 174.900 -0.140 0.000 1.143 30 G CA 0.459 45.374 45.100 -0.307 0.000 0.784 30 G HN 0.648 nan 8.290 nan 0.000 0.541 31 A N 1.038 123.842 122.820 -0.027 0.000 3.033 31 A HA 0.561 4.881 4.320 0.000 0.000 0.250 31 A C 0.543 178.177 177.584 0.085 0.000 1.633 31 A CA 0.195 52.248 52.037 0.026 0.000 1.290 31 A CB -0.690 18.317 19.000 0.013 0.000 1.048 31 A HN 0.256 nan 8.150 nan 0.000 0.648 32 T N -1.867 112.803 114.554 0.193 0.000 2.831 32 T HA 0.670 5.020 4.350 0.000 0.000 0.287 32 T C -0.758 174.014 174.700 0.120 0.000 1.070 32 T CA -0.697 61.520 62.100 0.195 0.000 1.010 32 T CB 1.926 70.955 68.868 0.268 0.000 1.264 32 T HN 0.159 nan 8.240 nan 0.000 0.532 33 V N 0.905 120.811 119.914 -0.012 0.000 2.610 33 V HA 0.522 4.642 4.120 0.000 0.000 0.298 33 V C -0.670 175.354 176.094 -0.117 0.000 1.067 33 V CA -0.671 61.587 62.300 -0.070 0.000 0.894 33 V CB 1.585 33.396 31.823 -0.021 0.000 1.015 33 V HN 0.967 nan 8.190 nan 0.000 0.432 34 E N 4.259 124.349 120.200 -0.183 0.000 2.281 34 E HA 0.853 5.203 4.350 0.000 0.000 0.262 34 E C -1.362 175.179 176.600 -0.097 0.000 0.933 34 E CA -0.871 55.444 56.400 -0.141 0.000 0.809 34 E CB 2.113 31.705 29.700 -0.180 0.000 1.242 34 E HN 0.665 nan 8.360 nan 0.000 0.418 35 L N 1.016 122.198 121.223 -0.067 0.000 2.343 35 L HA 0.714 5.054 4.340 0.000 0.000 0.278 35 L C -2.604 174.242 176.870 -0.040 0.000 0.996 35 L CA -2.025 52.787 54.840 -0.046 0.000 0.831 35 L CB 1.304 43.345 42.059 -0.030 0.000 1.232 35 L HN 0.339 nan 8.230 nan 0.000 0.413 36 P HA 0.383 nan 4.420 nan 0.000 0.285 36 P C -0.678 176.615 177.300 -0.012 0.000 1.280 36 P CA -0.773 62.311 63.100 -0.026 0.000 0.862 36 P CB 1.372 33.054 31.700 -0.031 0.000 1.153 37 V N 1.211 121.123 119.914 -0.004 0.000 2.475 37 V HA -0.058 4.062 4.120 0.000 0.000 0.292 37 V C 0.976 177.071 176.094 0.002 0.000 1.003 37 V CA -0.007 62.293 62.300 0.000 0.000 1.120 37 V CB -1.202 30.623 31.823 0.004 0.000 0.937 37 V HN 0.439 nan 8.190 nan 0.000 0.476 38 L N 4.645 125.868 121.223 0.001 0.000 2.472 38 L HA 0.330 4.670 4.340 0.000 0.000 0.260 38 L C 0.799 177.668 176.870 -0.002 0.000 1.209 38 L CA 0.096 54.937 54.840 0.001 0.000 0.817 38 L CB 0.875 42.937 42.059 0.005 0.000 1.106 38 L HN 0.570 nan 8.230 nan 0.000 0.479 39 L N 2.405 123.623 121.223 -0.008 0.000 3.481 39 L HA 0.344 4.684 4.340 0.000 0.000 0.338 39 L C -1.210 175.649 176.870 -0.018 0.000 1.039 39 L CA 0.271 55.103 54.840 -0.014 0.000 1.313 39 L CB 0.432 42.480 42.059 -0.020 0.000 2.046 39 L HN 0.588 nan 8.230 nan 0.000 0.609 40 L N -2.714 118.495 121.223 -0.024 0.000 2.680 40 L HA 0.792 5.132 4.340 0.000 0.000 0.260 40 L C 0.836 177.721 176.870 0.025 0.000 0.975 40 L CA -0.081 54.757 54.840 -0.004 0.000 0.920 40 L CB 0.137 42.191 42.059 -0.008 0.000 1.234 40 L HN 0.021 nan 8.230 nan 0.000 0.429 41 G N 2.733 111.561 108.800 0.047 0.000 2.863 41 G HA2 0.111 4.071 3.960 0.000 0.000 0.248 41 G HA3 0.111 4.071 3.960 0.000 0.000 0.248 41 G C 0.985 175.978 174.900 0.155 0.000 1.155 41 G CA 1.590 46.736 45.100 0.077 0.000 0.752 41 G HN 2.415 nan 8.290 nan 0.000 0.666 42 G N -1.411 107.507 108.800 0.196 0.000 3.002 42 G HA2 0.319 4.279 3.960 0.000 0.000 0.224 42 G HA3 0.319 4.279 3.960 0.000 0.000 0.224 42 G C 0.126 175.162 174.900 0.226 0.000 1.013 42 G CA 0.908 46.261 45.100 0.421 0.000 1.200 42 G HN 1.480 nan 8.290 nan 0.000 0.589 43 E N -0.891 119.377 120.200 0.112 0.000 4.308 43 E HA -0.263 4.087 4.350 0.000 0.000 0.178 43 E C 1.463 178.041 176.600 -0.037 0.000 1.202 43 E CA 2.371 58.768 56.400 -0.004 0.000 2.440 43 E CB -1.324 28.310 29.700 -0.110 0.000 1.767 43 E HN 0.911 nan 8.360 nan 0.000 0.455 44 K N -0.569 119.789 120.400 -0.069 0.000 2.218 44 K HA -0.018 4.302 4.320 0.000 0.000 0.247 44 K C 1.001 177.587 176.600 -0.024 0.000 1.097 44 K CA 1.201 57.454 56.287 -0.057 0.000 0.781 44 K CB -0.213 32.252 32.500 -0.058 0.000 1.071 44 K HN 0.336 nan 8.250 nan 0.000 0.526 45 T N 0.174 114.715 114.554 -0.021 0.000 3.160 45 T HA 0.002 4.352 4.350 0.000 0.000 0.257 45 T C 1.541 176.239 174.700 -0.003 0.000 1.147 45 T CA 0.195 62.289 62.100 -0.011 0.000 1.064 45 T CB 0.064 68.925 68.868 -0.012 0.000 0.949 45 T HN 0.201 nan 8.240 nan 0.000 0.526 46 V N -0.275 119.640 119.914 0.001 0.000 2.788 46 V HA 0.140 4.260 4.120 0.000 0.000 0.251 46 V C 1.526 177.629 176.094 0.015 0.000 1.068 46 V CA 0.669 62.975 62.300 0.009 0.000 1.090 46 V CB 0.369 32.201 31.823 0.015 0.000 0.710 46 V HN 0.414 nan 8.190 nan 0.000 0.467 47 V N -1.813 118.112 119.914 0.017 0.000 6.798 47 V HA 0.477 4.597 4.120 0.000 0.000 0.058 47 V C 0.679 176.789 176.094 0.027 0.000 0.817 47 V CA 0.918 63.232 62.300 0.022 0.000 0.776 47 V CB 0.554 32.394 31.823 0.028 0.000 1.390 47 V HN 0.761 nan 8.190 nan 0.000 0.690 48 G N 1.225 110.052 108.800 0.046 0.000 2.186 48 G HA2 0.007 3.967 3.960 0.000 0.000 0.130 48 G HA3 0.007 3.967 3.960 0.000 0.000 0.130 48 G C -0.074 174.861 174.900 0.058 0.000 1.031 48 G CA 0.251 45.386 45.100 0.059 0.000 0.697 48 G HN 1.130 nan 8.290 nan 0.000 0.494 49 T N 1.726 116.312 114.554 0.054 0.000 2.881 49 T HA 0.655 5.005 4.350 0.000 0.000 0.291 49 T C -1.304 173.416 174.700 0.034 0.000 0.990 49 T CA -0.455 61.668 62.100 0.038 0.000 0.976 49 T CB 3.114 71.999 68.868 0.027 0.000 0.970 49 T HN 0.151 nan 8.240 nan 0.000 0.438 50 P HA 0.546 nan 4.420 nan 0.000 0.290 50 P C -0.545 176.761 177.300 0.010 0.000 1.352 50 P CA -0.014 63.096 63.100 0.017 0.000 0.784 50 P CB 0.268 31.977 31.700 0.014 0.000 1.871 51 V N -3.699 116.219 119.914 0.006 0.000 3.292 51 V HA -0.155 3.965 4.120 0.000 0.000 0.474 51 V C 0.132 176.226 176.094 0.000 0.000 0.682 51 V CA -0.398 61.904 62.300 0.004 0.000 2.016 51 V CB -1.529 30.297 31.823 0.006 0.000 2.472 51 V HN 0.245 nan 8.190 nan 0.000 0.499 52 V N 1.952 121.866 119.914 0.000 0.000 2.106 52 V HA 0.350 4.470 4.120 0.000 0.000 0.235 52 V C 0.927 177.020 176.094 -0.002 0.000 1.454 52 V CA 1.641 63.940 62.300 -0.001 0.000 1.458 52 V CB -0.882 30.940 31.823 -0.001 0.000 1.506 52 V HN 1.517 nan 8.190 nan 0.000 0.498 53 E N 2.845 123.043 120.200 -0.003 0.000 3.303 53 E HA -0.185 4.165 4.350 0.000 0.000 0.302 53 E C 1.165 177.764 176.600 -0.002 0.000 0.902 53 E CA 1.170 57.568 56.400 -0.003 0.000 1.042 53 E CB -1.586 28.112 29.700 -0.002 0.000 1.528 53 E HN 1.306 nan 8.360 nan 0.000 0.424 54 G N 0.312 109.111 108.800 -0.001 0.000 2.458 54 G HA2 -0.167 3.793 3.960 0.000 0.000 0.300 54 G HA3 -0.167 3.793 3.960 0.000 0.000 0.300 54 G C 0.755 175.656 174.900 0.002 0.000 0.870 54 G CA 0.764 45.865 45.100 0.001 0.000 0.987 54 G HN 1.360 nan 8.290 nan 0.000 0.503 55 A N 0.325 123.146 122.820 0.001 0.000 2.863 55 A HA 0.444 4.764 4.320 0.000 0.000 0.246 55 A C 1.827 179.413 177.584 0.003 0.000 1.772 55 A CA 0.939 52.977 52.037 0.002 0.000 1.456 55 A CB -0.478 18.522 19.000 0.001 0.000 0.930 55 A HN 1.206 nan 8.150 nan 0.000 0.630 56 S N -1.322 114.380 115.700 0.004 0.000 2.701 56 S HA 0.222 4.692 4.470 0.000 0.000 0.220 56 S C 1.162 175.764 174.600 0.005 0.000 0.954 56 S CA 0.278 58.481 58.200 0.005 0.000 0.936 56 S CB -0.410 62.795 63.200 0.008 0.000 0.777 56 S HN 1.067 nan 8.310 nan 0.000 0.518 57 V N -1.444 118.472 119.914 0.003 0.000 0.404 57 V HA -0.284 3.836 4.120 0.000 0.000 0.091 57 V C 0.909 177.005 176.094 0.003 0.000 2.708 57 V CA 1.526 63.827 62.300 0.002 0.000 3.794 57 V CB -1.878 29.947 31.823 0.003 0.000 1.058 57 V HN 0.556 nan 8.190 nan 0.000 1.110 58 V N 0.967 120.884 119.914 0.005 0.000 2.740 58 V HA 0.623 4.743 4.120 0.000 0.000 0.303 58 V C 0.536 176.633 176.094 0.004 0.000 1.054 58 V CA 0.832 63.135 62.300 0.006 0.000 1.106 58 V CB 1.141 32.971 31.823 0.010 0.000 0.957 58 V HN 0.872 nan 8.190 nan 0.000 0.486 59 A N 4.135 126.957 122.820 0.003 0.000 2.437 59 A HA 0.895 5.215 4.320 0.000 0.000 0.288 59 A C -0.722 176.863 177.584 0.001 0.000 1.201 59 A CA -0.869 51.167 52.037 -0.001 0.000 0.795 59 A CB 1.403 20.399 19.000 -0.007 0.000 1.359 59 A HN 0.831 nan 8.150 nan 0.000 0.435 60 E N 0.143 120.340 120.200 -0.005 0.000 2.216 60 E HA 0.490 4.840 4.350 0.000 0.000 0.260 60 E C -1.362 175.229 176.600 -0.015 0.000 0.880 60 E CA -0.731 55.667 56.400 -0.004 0.000 0.765 60 E CB 2.035 31.734 29.700 -0.001 0.000 1.174 60 E HN 0.278 nan 8.360 nan 0.000 0.417 61 V N 4.586 124.493 119.914 -0.012 0.000 2.583 61 V HA 0.305 4.425 4.120 0.000 0.000 0.287 61 V C -0.163 175.918 176.094 -0.023 0.000 1.051 61 V CA -0.238 62.049 62.300 -0.021 0.000 1.010 61 V CB 0.203 32.018 31.823 -0.013 0.000 0.988 61 V HN 0.515 nan 8.190 nan 0.000 0.478 62 L N 4.102 125.300 121.223 -0.041 0.000 2.470 62 L HA 0.789 5.129 4.340 0.000 0.000 0.268 62 L C 0.329 177.169 176.870 -0.049 0.000 0.964 62 L CA -0.584 54.234 54.840 -0.038 0.000 0.839 62 L CB 1.512 43.540 42.059 -0.053 0.000 1.276 62 L HN 0.636 nan 8.230 nan 0.000 0.403 63 G N 0.439 109.243 108.800 0.006 0.000 2.535 63 G HA2 0.625 4.585 3.960 0.000 0.000 0.282 63 G HA3 0.625 4.585 3.960 0.000 0.000 0.282 63 G C -0.795 174.216 174.900 0.186 0.000 1.350 63 G CA -0.129 45.013 45.100 0.071 0.000 1.039 63 G HN 0.987 nan 8.290 nan 0.000 0.509 64 H N -2.474 116.589 119.070 -0.012 0.000 3.726 64 H HA 0.274 4.830 4.556 0.000 0.000 0.461 64 H C -0.269 175.054 175.328 -0.009 0.000 1.716 64 H CA -1.046 54.994 56.048 -0.014 0.000 1.671 64 H CB -0.387 29.364 29.762 -0.018 0.000 2.489 64 H HN 0.851 nan 8.280 nan 0.000 0.539 65 G N 2.959 111.696 108.800 -0.105 0.000 2.349 65 G HA2 0.533 4.493 3.960 0.000 0.000 0.281 65 G HA3 0.533 4.493 3.960 0.000 0.000 0.281 65 G C 0.068 174.880 174.900 -0.147 0.000 1.182 65 G CA -0.393 44.607 45.100 -0.167 0.000 0.899 65 G HN 0.921 nan 8.290 nan 0.000 0.455 66 R N 1.039 121.426 120.500 -0.187 0.000 2.929 66 R HA 0.860 5.200 4.340 0.000 0.000 0.259 66 R C -0.441 175.813 176.300 -0.075 0.000 1.141 66 R CA -0.499 55.538 56.100 -0.105 0.000 0.991 66 R CB 0.713 30.962 30.300 -0.084 0.000 1.287 66 R HN 0.869 nan 8.270 nan 0.000 0.450 67 G N 0.539 109.317 108.800 -0.037 0.000 2.711 67 G HA2 0.350 4.310 3.960 0.000 0.000 0.288 67 G HA3 0.350 4.310 3.960 0.000 0.000 0.288 67 G C -1.402 173.498 174.900 0.000 0.000 1.451 67 G CA -1.163 43.924 45.100 -0.021 0.000 1.186 67 G HN 0.744 nan 8.290 nan 0.000 0.560 68 K N 2.198 122.600 120.400 0.003 0.000 2.258 68 K HA -0.016 4.304 4.320 0.000 0.000 0.266 68 K C 0.582 177.198 176.600 0.027 0.000 1.204 68 K CA 0.027 56.325 56.287 0.017 0.000 1.206 68 K CB 0.740 33.243 32.500 0.004 0.000 0.854 68 K HN 0.320 nan 8.250 nan 0.000 0.453 69 K N 3.472 123.900 120.400 0.046 0.000 3.237 69 K HA 0.452 4.772 4.320 0.000 0.000 0.182 69 K C 0.078 176.716 176.600 0.064 0.000 1.145 69 K CA 0.013 56.329 56.287 0.049 0.000 1.470 69 K CB 0.291 32.821 32.500 0.050 0.000 2.031 69 K HN 0.730 nan 8.250 nan 0.000 0.521 70 I N -1.126 119.493 120.570 0.082 0.000 2.323 70 I HA 0.157 4.327 4.170 0.000 0.000 0.314 70 I C -1.996 174.169 176.117 0.080 0.000 2.286 70 I CA -0.658 60.693 61.300 0.085 0.000 0.922 70 I CB 0.583 38.618 38.000 0.058 0.000 1.711 70 I HN 0.371 nan 8.210 nan 0.000 0.659 71 L N 3.709 124.984 121.223 0.087 0.000 3.048 71 L HA 0.374 4.714 4.340 0.000 0.000 0.290 71 L C -0.058 176.846 176.870 0.057 0.000 0.967 71 L CA -0.404 54.472 54.840 0.059 0.000 1.033 71 L CB 1.430 43.517 42.059 0.046 0.000 1.616 71 L HN 0.529 nan 8.230 nan 0.000 0.357 72 V N 0.377 120.305 119.914 0.023 0.000 2.283 72 V HA -0.100 4.020 4.120 0.000 0.000 0.222 72 V C 1.804 177.876 176.094 -0.037 0.000 1.035 72 V CA 2.374 64.670 62.300 -0.006 0.000 1.028 72 V CB -0.510 31.292 31.823 -0.034 0.000 0.659 72 V HN 1.160 nan 8.190 nan 0.000 0.468 73 S N -0.069 115.557 115.700 -0.123 0.000 4.157 73 S HA -0.444 4.026 4.470 0.000 0.000 0.462 73 S C 0.439 174.705 174.600 -0.555 0.000 1.862 73 S CA 1.501 59.488 58.200 -0.356 0.000 4.246 73 S CB -1.492 61.520 63.200 -0.313 0.000 0.237 73 S HN 0.941 nan 8.310 nan 0.000 0.454 74 K N 0.479 120.562 120.400 -0.529 0.000 7.314 74 K HA -0.098 4.222 4.320 0.000 0.000 0.694 74 K C -1.222 174.973 176.600 -0.676 0.000 2.568 74 K CA 1.196 57.275 56.287 -0.345 0.000 1.889 74 K CB -1.207 31.191 32.500 -0.170 0.000 2.060 74 K HN 0.524 nan 8.250 nan 0.000 0.284 75 F N 2.828 122.813 119.950 0.058 0.000 2.434 75 F HA 0.296 4.823 4.527 0.000 0.000 0.355 75 F C 0.607 176.433 175.800 0.044 0.000 1.115 75 F CA -0.599 57.419 58.000 0.031 0.000 1.010 75 F CB 1.567 40.564 39.000 -0.006 0.000 1.234 75 F HN 0.134 nan 8.300 nan 0.000 0.439 76 K N 3.012 123.477 120.400 0.107 0.000 2.360 76 K HA 0.602 4.922 4.320 0.000 0.000 0.235 76 K C -0.142 176.496 176.600 0.063 0.000 1.077 76 K CA -0.390 55.944 56.287 0.078 0.000 1.035 76 K CB 0.845 33.361 32.500 0.026 0.000 1.623 76 K HN 0.747 nan 8.250 nan 0.000 0.462 77 A N 3.163 126.029 122.820 0.077 0.000 2.498 77 A HA 0.138 4.458 4.320 0.000 0.000 0.239 77 A C 0.002 177.600 177.584 0.024 0.000 1.068 77 A CA 0.439 52.502 52.037 0.045 0.000 0.766 77 A CB 0.370 19.393 19.000 0.039 0.000 1.003 77 A HN 0.593 nan 8.150 nan 0.000 0.497 78 K N 2.218 122.624 120.400 0.009 0.000 2.572 78 K HA 0.502 4.822 4.320 0.000 0.000 0.263 78 K C -1.270 175.326 176.600 -0.006 0.000 0.932 78 K CA -0.411 55.871 56.287 -0.008 0.000 0.838 78 K CB 1.537 34.029 32.500 -0.014 0.000 1.366 78 K HN 0.441 nan 8.250 nan 0.000 0.425 79 V N 1.313 121.219 119.914 -0.013 0.000 4.491 79 V HA 0.274 4.394 4.120 0.000 0.000 0.164 79 V C -0.712 175.389 176.094 0.013 0.000 1.146 79 V CA 0.761 63.062 62.300 0.002 0.000 1.322 79 V CB -0.060 31.768 31.823 0.008 0.000 1.741 79 V HN 0.901 nan 8.190 nan 0.000 0.542 80 Q N -0.213 119.601 119.800 0.025 0.000 1.883 80 Q HA -0.091 4.249 4.340 0.000 0.000 0.260 80 Q C -1.639 174.412 176.000 0.085 0.000 0.660 80 Q CA 0.204 56.046 55.803 0.066 0.000 0.388 80 Q CB -2.158 26.612 28.738 0.053 0.000 0.530 80 Q HN 0.726 nan 8.270 nan 0.000 0.319 81 Y N 3.591 123.897 120.300 0.010 0.000 2.902 81 Y HA 0.712 5.262 4.550 0.000 0.000 0.353 81 Y C -1.035 174.873 175.900 0.013 0.000 1.116 81 Y CA -0.678 57.428 58.100 0.011 0.000 1.222 81 Y CB 0.521 38.986 38.460 0.009 0.000 1.302 81 Y HN 0.469 nan 8.280 nan 0.000 0.590 82 R N 4.730 125.112 120.500 -0.196 0.000 2.508 82 R HA 0.513 4.853 4.340 0.000 0.000 0.283 82 R C -1.844 174.380 176.300 -0.126 0.000 1.120 82 R CA -0.447 55.570 56.100 -0.138 0.000 0.958 82 R CB 1.160 31.442 30.300 -0.029 0.000 1.215 82 R HN 0.744 nan 8.270 nan 0.000 0.427 83 R N 2.678 123.099 120.500 -0.132 0.000 2.771 83 R HA 0.616 4.956 4.340 0.000 0.000 0.274 83 R C -1.061 175.217 176.300 -0.037 0.000 0.987 83 R CA -1.025 55.025 56.100 -0.083 0.000 0.908 83 R CB 2.549 32.778 30.300 -0.118 0.000 1.213 83 R HN 0.470 nan 8.270 nan 0.000 0.468 84 K N 0.389 120.792 120.400 0.005 0.000 2.557 84 K HA 0.242 4.562 4.320 0.000 0.000 0.257 84 K C -0.585 176.065 176.600 0.083 0.000 0.933 84 K CA -0.632 55.682 56.287 0.044 0.000 0.820 84 K CB 2.338 34.883 32.500 0.076 0.000 1.330 84 K HN 0.481 nan 8.250 nan 0.000 0.432 85 K N 0.805 121.253 120.400 0.081 0.000 2.485 85 K HA 0.094 4.414 4.320 0.000 0.000 0.200 85 K C 0.839 177.509 176.600 0.116 0.000 1.352 85 K CA 0.502 56.847 56.287 0.097 0.000 0.953 85 K CB 0.473 32.998 32.500 0.043 0.000 1.387 85 K HN 0.777 nan 8.250 nan 0.000 0.512 86 G N 3.318 112.127 108.800 0.015 0.000 2.475 86 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 86 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 86 G C -0.516 174.156 174.900 -0.380 0.000 0.678 86 G CA 1.081 46.101 45.100 -0.133 0.000 1.723 86 G HN 0.493 nan 8.290 nan 0.000 0.558 87 H N -1.135 117.988 119.070 0.088 0.000 3.810 87 H HA 0.088 4.644 4.556 0.000 0.000 0.514 87 H C 0.023 175.487 175.328 0.226 0.000 1.749 87 H CA -0.675 55.463 56.048 0.150 0.000 1.609 87 H CB 0.230 30.091 29.762 0.165 0.000 2.648 87 H HN 0.655 nan 8.280 nan 0.000 0.679 88 R N 1.767 122.410 120.500 0.237 0.000 2.428 88 R HA 0.521 4.861 4.340 0.000 0.000 0.294 88 R C -0.615 175.857 176.300 0.287 0.000 1.000 88 R CA -0.556 55.681 56.100 0.228 0.000 0.960 88 R CB 1.695 32.060 30.300 0.109 0.000 1.076 88 R HN 0.425 nan 8.270 nan 0.000 0.475 89 Q N 4.758 124.789 119.800 0.384 0.000 2.289 89 Q HA 0.423 4.763 4.340 0.000 0.000 0.270 89 Q C -2.615 173.571 176.000 0.310 0.000 1.038 89 Q CA -1.652 54.372 55.803 0.368 0.000 0.812 89 Q CB 2.910 31.937 28.738 0.481 0.000 1.300 89 Q HN 0.489 nan 8.270 nan 0.000 0.427 90 P HA 0.142 nan 4.420 nan 0.000 0.214 90 P C -1.076 176.386 177.300 0.269 0.000 1.077 90 P CA 0.158 63.371 63.100 0.190 0.000 0.996 90 P CB 0.995 32.766 31.700 0.118 0.000 0.877 91 Y N 0.170 120.510 120.300 0.067 0.000 2.665 91 Y HA -0.167 4.383 4.550 0.000 0.000 0.024 91 Y C 0.077 176.001 175.900 0.039 0.000 1.902 91 Y CA 0.162 58.292 58.100 0.050 0.000 1.309 91 Y CB -1.672 36.824 38.460 0.059 0.000 1.970 91 Y HN 0.144 nan 8.280 nan 0.000 0.273 92 T N 5.171 119.681 114.554 -0.074 0.000 2.928 92 T HA 0.354 4.704 4.350 0.000 0.000 0.305 92 T C -0.030 174.805 174.700 0.224 0.000 1.035 92 T CA 0.447 62.573 62.100 0.045 0.000 1.145 92 T CB 0.662 69.489 68.868 -0.068 0.000 0.963 92 T HN 0.663 nan 8.240 nan 0.000 0.545 93 E N 3.749 124.040 120.200 0.151 0.000 2.281 93 E HA 0.617 4.967 4.350 0.000 0.000 0.262 93 E C -1.443 175.207 176.600 0.083 0.000 0.933 93 E CA -1.238 55.243 56.400 0.135 0.000 0.809 93 E CB 1.688 31.448 29.700 0.100 0.000 1.242 93 E HN 0.608 nan 8.360 nan 0.000 0.418 94 L N 2.636 123.901 121.223 0.070 0.000 2.404 94 L HA 0.336 4.676 4.340 0.000 0.000 0.272 94 L C -1.474 175.423 176.870 0.044 0.000 0.980 94 L CA -1.021 53.855 54.840 0.061 0.000 0.836 94 L CB 1.611 43.719 42.059 0.082 0.000 1.238 94 L HN 0.620 nan 8.230 nan 0.000 0.408 95 L N 6.144 127.389 121.223 0.036 0.000 2.312 95 L HA 0.437 4.777 4.340 0.000 0.000 0.287 95 L C -0.327 176.574 176.870 0.051 0.000 1.091 95 L CA 0.538 55.392 54.840 0.023 0.000 0.846 95 L CB 0.355 42.418 42.059 0.008 0.000 1.219 95 L HN 0.495 nan 8.230 nan 0.000 0.439 96 I N 4.149 124.742 120.570 0.038 0.000 2.783 96 I HA 0.401 4.571 4.170 0.000 0.000 0.312 96 I C -0.359 175.777 176.117 0.031 0.000 0.988 96 I CA -0.842 60.495 61.300 0.063 0.000 1.182 96 I CB 1.583 39.577 38.000 -0.010 0.000 1.368 96 I HN 0.525 nan 8.210 nan 0.000 0.511 97 K N 4.827 125.252 120.400 0.042 0.000 2.652 97 K HA 0.252 4.572 4.320 0.000 0.000 0.249 97 K C -0.928 175.681 176.600 0.015 0.000 0.986 97 K CA -0.627 55.673 56.287 0.023 0.000 0.867 97 K CB 1.073 33.591 32.500 0.030 0.000 1.201 97 K HN 0.415 nan 8.250 nan 0.000 0.450 98 E N 5.729 125.930 120.200 0.002 0.000 2.283 98 E HA 0.237 4.587 4.350 0.000 0.000 0.267 98 E C -0.332 176.272 176.600 0.007 0.000 1.045 98 E CA -0.493 55.906 56.400 -0.003 0.000 0.884 98 E CB 0.741 30.433 29.700 -0.013 0.000 1.106 98 E HN 0.532 nan 8.360 nan 0.000 0.408 99 I N 0.546 121.118 120.570 0.004 0.000 3.366 99 I HA 0.145 4.315 4.170 0.000 0.000 0.267 99 I C 1.013 177.136 176.117 0.011 0.000 1.149 99 I CA 0.628 61.933 61.300 0.008 0.000 1.436 99 I CB -0.568 37.436 38.000 0.006 0.000 1.379 99 I HN 0.662 nan 8.210 nan 0.000 0.460 100 R N -0.073 120.433 120.500 0.010 0.000 2.752 100 R HA 0.685 5.025 4.340 0.000 0.000 0.271 100 R C -0.213 176.098 176.300 0.018 0.000 1.026 100 R CA -0.725 55.384 56.100 0.015 0.000 0.901 100 R CB 0.868 31.175 30.300 0.012 0.000 1.243 100 R HN -0.036 nan 8.270 nan 0.000 0.463 101 G N 0.000 108.815 108.800 0.025 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 45.118 45.100 0.031 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925