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 2wh4_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 0.000 176.407 176.300 0.178 0.000 1.140 1 M CA 0.000 55.366 55.300 0.110 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 F N 0.823 120.779 119.950 0.011 0.000 2.071 2 F HA 0.841 5.368 4.527 0.000 0.000 0.206 2 F C -0.090 175.721 175.800 0.018 0.000 1.258 2 F CA 1.135 59.144 58.000 0.014 0.000 1.283 2 F CB 0.121 39.129 39.000 0.013 0.000 1.834 2 F HN 0.924 nan 8.300 nan 0.000 0.216 3 A N 0.859 123.891 122.820 0.352 0.000 2.435 3 A HA 0.059 4.379 4.320 0.000 0.000 0.686 3 A C -1.113 176.501 177.584 0.050 0.000 0.138 3 A CA 0.076 52.214 52.037 0.169 0.000 0.024 3 A CB -1.897 17.143 19.000 0.067 0.000 3.974 3 A HN 0.578 nan 8.150 nan 0.000 0.548 4 I N 3.083 123.723 120.570 0.117 0.000 2.521 4 I HA 0.439 4.609 4.170 0.000 0.000 0.277 4 I C 0.201 176.360 176.117 0.071 0.000 1.054 4 I CA -0.644 60.704 61.300 0.081 0.000 1.117 4 I CB 1.472 39.549 38.000 0.128 0.000 1.217 4 I HN 0.819 nan 8.210 nan 0.000 0.469 5 V N 7.189 127.145 119.914 0.071 0.000 2.966 5 V HA 0.582 4.702 4.120 0.000 0.000 0.317 5 V C -0.500 175.637 176.094 0.073 0.000 1.070 5 V CA -0.309 62.035 62.300 0.073 0.000 1.008 5 V CB 2.113 33.983 31.823 0.078 0.000 1.070 5 V HN 0.784 nan 8.190 nan 0.000 0.457 6 K N 1.982 122.414 120.400 0.055 0.000 2.324 6 K HA 0.764 5.084 4.320 0.000 0.000 0.253 6 K C -1.147 175.494 176.600 0.069 0.000 0.932 6 K CA -0.432 55.868 56.287 0.022 0.000 0.799 6 K CB 2.098 34.592 32.500 -0.011 0.000 1.154 6 K HN 0.696 nan 8.250 nan 0.000 0.425 7 T N 0.736 115.346 114.554 0.093 0.000 3.159 7 T HA 0.446 4.796 4.350 0.000 0.000 0.343 7 T C 0.130 174.915 174.700 0.141 0.000 1.364 7 T CA 0.431 62.611 62.100 0.133 0.000 1.102 7 T CB 1.057 70.031 68.868 0.178 0.000 1.263 7 T HN 1.193 nan 8.240 nan 0.000 0.477 8 G N 1.838 110.696 108.800 0.096 0.000 2.198 8 G HA2 0.106 4.066 3.960 0.000 0.000 0.260 8 G HA3 0.106 4.066 3.960 0.000 0.000 0.260 8 G C 1.369 176.304 174.900 0.057 0.000 1.025 8 G CA 1.182 46.336 45.100 0.090 0.000 0.769 8 G HN 2.296 nan 8.290 nan 0.000 0.507 9 G N -1.914 106.900 108.800 0.023 0.000 2.176 9 G HA2 -0.189 3.771 3.960 0.000 0.000 0.253 9 G HA3 -0.189 3.771 3.960 0.000 0.000 0.253 9 G C 0.152 175.021 174.900 -0.053 0.000 0.979 9 G CA 1.221 46.318 45.100 -0.005 0.000 0.641 9 G HN 1.221 nan 8.290 nan 0.000 0.530 10 K N 0.280 120.618 120.400 -0.103 0.000 2.422 10 K HA 0.592 4.912 4.320 0.000 0.000 0.251 10 K C -0.119 176.165 176.600 -0.528 0.000 0.933 10 K CA -0.735 55.372 56.287 -0.300 0.000 0.798 10 K CB 1.617 33.914 32.500 -0.338 0.000 1.238 10 K HN 0.401 nan 8.250 nan 0.000 0.428 11 Q N 2.434 121.903 119.800 -0.551 0.000 2.312 11 Q HA 0.472 4.812 4.340 0.000 0.000 0.263 11 Q C -1.133 174.532 176.000 -0.558 0.000 0.995 11 Q CA -0.788 54.755 55.803 -0.432 0.000 0.853 11 Q CB 1.322 29.962 28.738 -0.163 0.000 1.300 11 Q HN 0.512 nan 8.270 nan 0.000 0.448 12 Y N -0.143 120.156 120.300 -0.002 0.000 2.633 12 Y HA 0.486 5.036 4.550 0.000 0.000 0.339 12 Y C -0.289 175.582 175.900 -0.047 0.000 1.045 12 Y CA -1.428 56.660 58.100 -0.019 0.000 1.098 12 Y CB 1.729 40.176 38.460 -0.021 0.000 1.296 12 Y HN 0.639 nan 8.280 nan 0.000 0.494 13 R N 2.011 122.564 120.500 0.088 0.000 2.369 13 R HA 0.527 4.867 4.340 0.000 0.000 0.310 13 R C -1.313 174.909 176.300 -0.129 0.000 1.141 13 R CA -0.455 55.584 56.100 -0.102 0.000 1.116 13 R CB -0.093 30.078 30.300 -0.215 0.000 1.135 13 R HN 0.639 nan 8.270 nan 0.000 0.529 14 V N -0.041 119.818 119.914 -0.092 0.000 2.904 14 V HA 0.573 4.693 4.120 0.000 0.000 0.305 14 V C -0.084 175.938 176.094 -0.121 0.000 1.067 14 V CA -0.411 61.837 62.300 -0.087 0.000 1.044 14 V CB 1.537 33.335 31.823 -0.042 0.000 1.050 14 V HN 0.769 nan 8.190 nan 0.000 0.475 15 E N 1.707 121.853 120.200 -0.089 0.000 2.446 15 E HA 0.420 4.770 4.350 0.000 0.000 0.269 15 E C -2.320 174.255 176.600 -0.042 0.000 0.977 15 E CA -1.816 54.542 56.400 -0.071 0.000 0.854 15 E CB 1.669 31.321 29.700 -0.079 0.000 1.545 15 E HN 0.449 nan 8.360 nan 0.000 0.448 16 P HA -0.258 nan 4.420 nan 0.000 0.239 16 P C 0.088 177.373 177.300 -0.026 0.000 0.787 16 P CA 1.533 64.622 63.100 -0.018 0.000 1.114 16 P CB -0.198 31.493 31.700 -0.014 0.000 0.735 17 G N -1.888 106.895 108.800 -0.028 0.000 2.609 17 G HA2 0.569 4.529 3.960 0.000 0.000 0.308 17 G HA3 0.569 4.529 3.960 0.000 0.000 0.308 17 G C -0.624 174.252 174.900 -0.039 0.000 1.369 17 G CA -0.303 44.777 45.100 -0.033 0.000 0.958 17 G HN 0.340 nan 8.290 nan 0.000 0.499 18 L N 0.472 121.666 121.223 -0.049 0.000 1.802 18 L HA 0.661 5.001 4.340 0.000 0.000 0.127 18 L C -0.203 176.625 176.870 -0.069 0.000 1.708 18 L CA -0.192 54.616 54.840 -0.053 0.000 1.017 18 L CB -1.161 40.867 42.059 -0.053 0.000 1.742 18 L HN 0.933 nan 8.230 nan 0.000 0.413 19 K N -0.312 120.038 120.400 -0.085 0.000 2.598 19 K HA -0.081 4.239 4.320 0.000 0.000 0.593 19 K C -0.875 175.659 176.600 -0.109 0.000 2.574 19 K CA 1.399 57.613 56.287 -0.121 0.000 1.992 19 K CB -0.398 32.020 32.500 -0.136 0.000 2.737 19 K HN 0.585 nan 8.250 nan 0.000 0.172 20 L N 1.492 122.629 121.223 -0.144 0.000 2.777 20 L HA 0.637 4.977 4.340 0.000 0.000 0.241 20 L C 0.287 177.101 176.870 -0.093 0.000 1.854 20 L CA -0.084 54.705 54.840 -0.084 0.000 2.070 20 L CB -0.223 41.796 42.059 -0.067 0.000 2.441 20 L HN 0.831 nan 8.230 nan 0.000 0.587 21 R N -1.043 119.458 120.500 0.003 0.000 2.747 21 R HA 0.468 4.808 4.340 0.000 0.000 0.278 21 R C -0.143 176.114 176.300 -0.072 0.000 1.153 21 R CA -0.329 55.810 56.100 0.066 0.000 1.206 21 R CB -0.211 30.278 30.300 0.315 0.000 1.161 21 R HN 0.230 nan 8.270 nan 0.000 0.589 22 V N -1.564 118.358 119.914 0.013 0.000 3.968 22 V HA 0.112 4.232 4.120 0.000 0.000 0.298 22 V C -0.983 175.183 176.094 0.120 0.000 1.699 22 V CA 0.023 62.341 62.300 0.030 0.000 1.282 22 V CB -0.566 31.237 31.823 -0.034 0.000 0.994 22 V HN 0.869 nan 8.190 nan 0.000 0.402 23 E N 1.356 121.634 120.200 0.130 0.000 7.510 23 E HA -0.161 4.189 4.350 0.000 0.000 0.317 23 E C -0.003 176.660 176.600 0.104 0.000 0.733 23 E CA 0.376 56.856 56.400 0.133 0.000 1.377 23 E CB -0.055 29.719 29.700 0.124 0.000 0.921 23 E HN 0.438 nan 8.360 nan 0.000 0.263 24 K N 4.113 124.574 120.400 0.102 0.000 2.369 24 K HA -0.183 4.137 4.320 0.000 0.000 0.245 24 K C -0.654 175.979 176.600 0.054 0.000 1.112 24 K CA 0.823 57.146 56.287 0.060 0.000 1.179 24 K CB -0.064 32.431 32.500 -0.008 0.000 0.734 24 K HN 0.325 nan 8.250 nan 0.000 0.502 25 L N 3.972 125.257 121.223 0.104 0.000 2.317 25 L HA 0.136 4.476 4.340 0.000 0.000 0.281 25 L C 0.855 177.772 176.870 0.078 0.000 1.024 25 L CA -0.663 54.229 54.840 0.087 0.000 0.810 25 L CB 1.381 43.495 42.059 0.091 0.000 1.240 25 L HN 0.612 nan 8.230 nan 0.000 0.427 26 D N 1.838 122.258 120.400 0.033 0.000 2.368 26 D HA 0.055 4.695 4.640 0.000 0.000 0.250 26 D C 0.818 177.145 176.300 0.046 0.000 1.142 26 D CA 0.183 54.189 54.000 0.009 0.000 0.925 26 D CB 0.269 41.071 40.800 0.003 0.000 0.896 26 D HN 0.597 nan 8.370 nan 0.000 0.525 27 A N -0.144 122.734 122.820 0.097 0.000 2.325 27 A HA 0.244 4.564 4.320 0.000 0.000 0.260 27 A C 0.731 178.398 177.584 0.139 0.000 1.133 27 A CA -0.275 51.817 52.037 0.092 0.000 0.801 27 A CB 0.357 19.396 19.000 0.065 0.000 1.092 27 A HN 0.279 nan 8.150 nan 0.000 0.504 28 E N 0.150 120.397 120.200 0.079 0.000 2.322 28 E HA 0.183 4.533 4.350 0.000 0.000 0.257 28 E C -1.406 175.224 176.600 0.050 0.000 1.155 28 E CA -1.440 55.006 56.400 0.075 0.000 0.936 28 E CB 0.272 29.989 29.700 0.029 0.000 1.130 28 E HN 0.505 nan 8.360 nan 0.000 0.465 29 P HA -0.134 nan 4.420 nan 0.000 0.217 29 P C 0.664 177.905 177.300 -0.099 0.000 1.150 29 P CA 1.457 64.531 63.100 -0.043 0.000 0.832 29 P CB 0.279 31.982 31.700 0.003 0.000 0.787 30 G N -1.827 106.937 108.800 -0.060 0.000 3.443 30 G HA2 0.463 4.423 3.960 0.000 0.000 0.252 30 G HA3 0.463 4.423 3.960 0.000 0.000 0.252 30 G C 0.603 175.474 174.900 -0.048 0.000 1.015 30 G CA 0.453 45.515 45.100 -0.063 0.000 0.891 30 G HN 0.480 nan 8.290 nan 0.000 0.510 31 A N 0.225 123.024 122.820 -0.036 0.000 2.339 31 A HA 0.600 4.920 4.320 0.000 0.000 0.272 31 A C 0.347 177.913 177.584 -0.030 0.000 1.182 31 A CA 0.597 52.620 52.037 -0.024 0.000 0.819 31 A CB 0.093 19.088 19.000 -0.009 0.000 1.115 31 A HN 0.188 nan 8.150 nan 0.000 0.512 32 T N -0.249 114.293 114.554 -0.020 0.000 2.848 32 T HA 0.551 4.901 4.350 0.000 0.000 0.285 32 T C -0.423 174.270 174.700 -0.012 0.000 0.995 32 T CA -0.023 62.064 62.100 -0.021 0.000 0.970 32 T CB 1.135 69.993 68.868 -0.017 0.000 0.976 32 T HN 1.307 nan 8.240 nan 0.000 0.441 33 V N 0.581 120.488 119.914 -0.012 0.000 2.864 33 V HA 0.790 4.910 4.120 0.000 0.000 0.314 33 V C -0.608 175.486 176.094 -0.001 0.000 1.073 33 V CA -1.080 61.218 62.300 -0.003 0.000 0.956 33 V CB 2.089 33.913 31.823 0.003 0.000 1.023 33 V HN 0.920 nan 8.190 nan 0.000 0.435 34 E N 2.894 123.097 120.200 0.005 0.000 2.176 34 E HA 0.404 4.754 4.350 0.000 0.000 0.267 34 E C -1.254 175.355 176.600 0.015 0.000 0.893 34 E CA -0.913 55.492 56.400 0.008 0.000 0.761 34 E CB 1.757 31.462 29.700 0.008 0.000 1.133 34 E HN 0.722 nan 8.360 nan 0.000 0.409 35 L N 7.918 129.153 121.223 0.019 0.000 2.395 35 L HA 0.156 4.496 4.340 0.000 0.000 0.268 35 L C -1.400 175.487 176.870 0.028 0.000 1.223 35 L CA -1.548 53.310 54.840 0.029 0.000 1.093 35 L CB -0.217 41.865 42.059 0.039 0.000 1.349 35 L HN 0.570 nan 8.230 nan 0.000 0.427 36 P HA -0.194 nan 4.420 nan 0.000 0.219 36 P C 0.709 178.023 177.300 0.024 0.000 1.151 36 P CA 1.092 64.205 63.100 0.021 0.000 0.850 36 P CB -0.120 31.591 31.700 0.018 0.000 0.784 37 V N -1.366 118.564 119.914 0.028 0.000 2.521 37 V HA 0.364 4.484 4.120 0.000 0.000 0.286 37 V C 0.069 176.184 176.094 0.035 0.000 1.034 37 V CA -0.185 62.133 62.300 0.029 0.000 1.045 37 V CB 0.127 31.968 31.823 0.031 0.000 0.974 37 V HN -0.018 nan 8.190 nan 0.000 0.480 38 L N 5.399 126.642 121.223 0.034 0.000 2.505 38 L HA 0.606 4.946 4.340 0.000 0.000 0.259 38 L C -1.742 175.154 176.870 0.043 0.000 0.952 38 L CA -0.678 54.188 54.840 0.042 0.000 0.840 38 L CB 2.246 44.329 42.059 0.040 0.000 1.358 38 L HN 0.564 nan 8.230 nan 0.000 0.409 39 L N 6.437 127.695 121.223 0.058 0.000 2.555 39 L HA 0.668 5.008 4.340 0.000 0.000 0.264 39 L C -0.220 176.705 176.870 0.092 0.000 0.972 39 L CA -0.347 54.529 54.840 0.059 0.000 0.876 39 L CB 1.105 43.194 42.059 0.050 0.000 1.216 39 L HN 0.713 nan 8.230 nan 0.000 0.415 40 L N 1.580 122.849 121.223 0.076 0.000 1.264 40 L HA 0.127 4.467 4.340 0.000 0.000 0.354 40 L C 0.185 177.121 176.870 0.111 0.000 0.963 40 L CA 0.072 54.963 54.840 0.085 0.000 1.219 40 L CB -1.133 41.007 42.059 0.135 0.000 0.405 40 L HN 0.779 nan 8.230 nan 0.000 0.193 41 G N -1.593 107.263 108.800 0.093 0.000 2.561 41 G HA2 0.564 4.524 3.960 0.000 0.000 0.310 41 G HA3 0.564 4.524 3.960 0.000 0.000 0.310 41 G C 0.123 175.049 174.900 0.044 0.000 1.292 41 G CA 0.151 45.320 45.100 0.116 0.000 0.811 41 G HN 1.232 nan 8.290 nan 0.000 0.482 42 G N -0.958 107.879 108.800 0.062 0.000 3.277 42 G HA2 0.406 4.366 3.960 0.000 0.000 0.243 42 G HA3 0.406 4.366 3.960 0.000 0.000 0.243 42 G C 0.239 175.115 174.900 -0.040 0.000 1.107 42 G CA 0.247 45.349 45.100 0.003 0.000 0.771 42 G HN 0.331 nan 8.290 nan 0.000 0.544 43 E N 0.690 120.870 120.200 -0.034 0.000 2.734 43 E HA 0.160 4.510 4.350 0.000 0.000 0.211 43 E C 0.000 176.575 176.600 -0.043 0.000 0.991 43 E CA -0.363 56.018 56.400 -0.031 0.000 1.065 43 E CB 0.352 30.047 29.700 -0.009 0.000 1.047 43 E HN 0.372 nan 8.360 nan 0.000 0.470 44 K N 0.011 120.368 120.400 -0.073 0.000 3.353 44 K HA -0.129 4.191 4.320 0.000 0.000 0.272 44 K C 0.452 177.028 176.600 -0.040 0.000 1.071 44 K CA 0.695 56.940 56.287 -0.070 0.000 0.789 44 K CB -2.102 30.362 32.500 -0.059 0.000 1.325 44 K HN 0.059 nan 8.250 nan 0.000 0.464 45 T N -0.374 114.163 114.554 -0.028 0.000 3.043 45 T HA 0.045 4.395 4.350 0.000 0.000 0.263 45 T C 1.376 176.073 174.700 -0.005 0.000 1.094 45 T CA 0.590 62.685 62.100 -0.007 0.000 1.127 45 T CB 0.185 69.058 68.868 0.009 0.000 0.905 45 T HN 0.409 nan 8.240 nan 0.000 0.490 46 V N 1.204 121.111 119.914 -0.012 0.000 2.305 46 V HA -0.245 3.875 4.120 0.000 0.000 0.142 46 V C -0.576 175.523 176.094 0.008 0.000 2.750 46 V CA 0.983 63.280 62.300 -0.006 0.000 2.087 46 V CB -0.198 31.617 31.823 -0.014 0.000 1.213 46 V HN 0.256 nan 8.190 nan 0.000 0.465 47 V N 0.924 120.843 119.914 0.008 0.000 2.419 47 V HA 0.580 4.700 4.120 0.000 0.000 0.287 47 V C 0.826 176.923 176.094 0.006 0.000 1.017 47 V CA 0.242 62.549 62.300 0.011 0.000 0.844 47 V CB 0.826 32.658 31.823 0.015 0.000 1.011 47 V HN 1.308 nan 8.190 nan 0.000 0.429 48 G N 3.104 111.907 108.800 0.005 0.000 3.061 48 G HA2 0.367 4.327 3.960 0.000 0.000 0.208 48 G HA3 0.367 4.327 3.960 0.000 0.000 0.208 48 G C 0.506 175.409 174.900 0.004 0.000 1.175 48 G CA 0.985 46.086 45.100 0.003 0.000 0.812 48 G HN 0.795 nan 8.290 nan 0.000 0.523 49 T N -4.721 109.837 114.554 0.005 0.000 2.649 49 T HA 0.421 4.771 4.350 0.000 0.000 0.305 49 T C -2.199 172.505 174.700 0.006 0.000 1.409 49 T CA -0.353 61.750 62.100 0.005 0.000 1.021 49 T CB 1.201 70.072 68.868 0.005 0.000 1.726 49 T HN -0.194 nan 8.240 nan 0.000 0.475 50 P HA -0.008 nan 4.420 nan 0.000 0.214 50 P C 0.362 177.668 177.300 0.009 0.000 1.169 50 P CA 1.121 64.225 63.100 0.006 0.000 0.908 50 P CB -0.171 31.532 31.700 0.006 0.000 0.791 51 V N 0.188 120.108 119.914 0.011 0.000 2.715 51 V HA 0.240 4.360 4.120 0.000 0.000 0.310 51 V C 0.239 176.342 176.094 0.015 0.000 1.054 51 V CA -1.187 61.122 62.300 0.015 0.000 0.928 51 V CB 2.541 34.374 31.823 0.016 0.000 1.007 51 V HN -0.110 nan 8.190 nan 0.000 0.437 52 V N 4.334 124.259 119.914 0.019 0.000 2.446 52 V HA 0.168 4.288 4.120 0.000 0.000 0.276 52 V C 0.796 176.900 176.094 0.016 0.000 1.030 52 V CA 0.209 62.519 62.300 0.017 0.000 1.033 52 V CB 0.085 31.921 31.823 0.022 0.000 0.993 52 V HN 1.009 nan 8.190 nan 0.000 0.477 53 E N 4.468 124.675 120.200 0.013 0.000 2.570 53 E HA 0.143 4.493 4.350 0.000 0.000 0.263 53 E C 1.062 177.669 176.600 0.013 0.000 1.390 53 E CA 0.396 56.803 56.400 0.011 0.000 1.115 53 E CB 0.070 29.775 29.700 0.009 0.000 0.970 53 E HN 1.122 nan 8.360 nan 0.000 0.545 54 G N 0.090 108.896 108.800 0.011 0.000 2.394 54 G HA2 0.030 3.990 3.960 0.000 0.000 0.264 54 G HA3 0.030 3.990 3.960 0.000 0.000 0.264 54 G C -0.309 174.599 174.900 0.014 0.000 0.282 54 G CA 0.794 45.901 45.100 0.011 0.000 1.090 54 G HN 0.638 nan 8.290 nan 0.000 0.486 55 A N 0.762 123.591 122.820 0.016 0.000 2.515 55 A HA 1.075 5.395 4.320 0.000 0.000 0.292 55 A C -0.064 177.532 177.584 0.020 0.000 1.065 55 A CA 0.438 52.486 52.037 0.019 0.000 0.641 55 A CB 1.027 20.040 19.000 0.023 0.000 1.306 55 A HN 2.606 nan 8.150 nan 0.000 0.441 56 S N -1.723 113.990 115.700 0.022 0.000 2.710 56 S HA 0.553 5.023 4.470 0.000 0.000 0.274 56 S C -1.700 172.913 174.600 0.022 0.000 1.029 56 S CA -0.031 58.182 58.200 0.021 0.000 0.864 56 S CB 0.501 63.711 63.200 0.017 0.000 1.103 56 S HN 2.345 nan 8.310 nan 0.000 0.460 57 V N 1.595 121.521 119.914 0.020 0.000 2.482 57 V HA 0.700 4.821 4.120 0.000 0.000 0.295 57 V C -0.941 175.159 176.094 0.009 0.000 1.026 57 V CA -0.447 61.863 62.300 0.016 0.000 0.856 57 V CB 1.260 33.095 31.823 0.020 0.000 1.001 57 V HN 1.066 nan 8.190 nan 0.000 0.424 58 V N 6.430 126.346 119.914 0.003 0.000 2.530 58 V HA 0.835 4.955 4.120 0.000 0.000 0.282 58 V C 0.630 176.718 176.094 -0.011 0.000 1.048 58 V CA 0.446 62.744 62.300 -0.003 0.000 0.997 58 V CB 1.108 32.929 31.823 -0.004 0.000 0.987 58 V HN 1.220 nan 8.190 nan 0.000 0.477 59 A N 3.864 126.674 122.820 -0.017 0.000 2.427 59 A HA 0.669 4.989 4.320 0.000 0.000 0.298 59 A C -0.594 176.968 177.584 -0.037 0.000 1.036 59 A CA -0.656 51.363 52.037 -0.030 0.000 0.701 59 A CB 1.355 20.334 19.000 -0.034 0.000 1.250 59 A HN 0.833 nan 8.150 nan 0.000 0.412 60 E N 1.483 121.656 120.200 -0.046 0.000 2.249 60 E HA 0.438 4.788 4.350 0.000 0.000 0.280 60 E C -0.650 175.904 176.600 -0.078 0.000 1.016 60 E CA -0.543 55.825 56.400 -0.053 0.000 0.830 60 E CB 1.556 31.227 29.700 -0.049 0.000 1.081 60 E HN 0.803 nan 8.360 nan 0.000 0.395 61 V N 7.013 126.870 119.914 -0.096 0.000 2.389 61 V HA 0.055 4.175 4.120 0.000 0.000 0.264 61 V C 0.922 176.911 176.094 -0.175 0.000 1.049 61 V CA -0.473 61.736 62.300 -0.151 0.000 0.932 61 V CB 0.536 32.249 31.823 -0.183 0.000 1.011 61 V HN 0.835 nan 8.190 nan 0.000 0.475 62 L N 6.067 127.185 121.223 -0.175 0.000 2.191 62 L HA 0.271 4.611 4.340 0.000 0.000 0.212 62 L C 1.298 178.047 176.870 -0.203 0.000 1.103 62 L CA 1.916 56.661 54.840 -0.158 0.000 0.769 62 L CB -1.767 40.208 42.059 -0.139 0.000 0.908 62 L HN 1.046 nan 8.230 nan 0.000 0.438 63 G N -2.771 105.836 108.800 -0.321 0.000 2.350 63 G HA2 0.154 4.114 3.960 0.000 0.000 0.276 63 G HA3 0.154 4.114 3.960 0.000 0.000 0.276 63 G C -0.919 173.611 174.900 -0.616 0.000 1.313 63 G CA -0.701 44.153 45.100 -0.410 0.000 0.903 63 G HN 0.075 nan 8.290 nan 0.000 0.490 64 H N -0.798 118.171 119.070 -0.168 0.000 3.379 64 H HA 0.861 5.417 4.556 0.000 0.000 0.298 64 H C 0.568 175.779 175.328 -0.195 0.000 1.672 64 H CA 0.245 56.169 56.048 -0.206 0.000 1.446 64 H CB 1.359 31.065 29.762 -0.093 0.000 1.710 64 H HN 1.932 nan 8.280 nan 0.000 0.791 65 G N -0.129 108.751 108.800 0.134 0.000 2.352 65 G HA2 0.224 4.184 3.960 0.000 0.000 0.302 65 G HA3 0.224 4.184 3.960 0.000 0.000 0.302 65 G C -1.575 173.603 174.900 0.463 0.000 1.370 65 G CA -1.019 44.264 45.100 0.305 0.000 0.918 65 G HN 0.485 nan 8.290 nan 0.000 0.610 66 R N -0.108 120.572 120.500 0.299 0.000 2.445 66 R HA 0.614 4.954 4.340 0.000 0.000 0.308 66 R C 1.113 177.340 176.300 -0.121 0.000 0.961 66 R CA 0.244 56.401 56.100 0.095 0.000 0.862 66 R CB 1.240 31.554 30.300 0.023 0.000 1.144 66 R HN 1.091 nan 8.270 nan 0.000 0.447 67 G N 2.349 110.980 108.800 -0.280 0.000 2.593 67 G HA2 -0.083 3.877 3.960 0.000 0.000 0.279 67 G HA3 -0.083 3.877 3.960 0.000 0.000 0.279 67 G C -0.390 174.372 174.900 -0.230 0.000 1.329 67 G CA -0.222 44.624 45.100 -0.424 0.000 1.036 67 G HN 0.454 nan 8.290 nan 0.000 0.555 68 K N -0.793 119.495 120.400 -0.185 0.000 2.120 68 K HA 0.306 4.626 4.320 0.000 0.000 0.245 68 K C 0.233 176.795 176.600 -0.063 0.000 1.024 68 K CA -0.296 55.930 56.287 -0.102 0.000 0.906 68 K CB 0.647 33.099 32.500 -0.079 0.000 1.051 68 K HN 0.376 nan 8.250 nan 0.000 0.491 69 K N 2.311 122.690 120.400 -0.036 0.000 2.253 69 K HA 0.308 4.628 4.320 0.000 0.000 0.277 69 K C -0.854 175.755 176.600 0.014 0.000 1.053 69 K CA -0.127 56.154 56.287 -0.010 0.000 0.892 69 K CB 0.327 32.821 32.500 -0.010 0.000 1.102 69 K HN 0.481 nan 8.250 nan 0.000 0.469 70 I N 5.758 126.359 120.570 0.052 0.000 2.359 70 I HA 0.215 4.385 4.170 0.000 0.000 0.294 70 I C -0.477 175.675 176.117 0.059 0.000 0.987 70 I CA -0.925 60.407 61.300 0.053 0.000 1.225 70 I CB 1.294 39.338 38.000 0.073 0.000 1.366 70 I HN 0.492 nan 8.210 nan 0.000 0.466 71 L N 7.308 128.550 121.223 0.032 0.000 2.262 71 L HA 0.338 4.678 4.340 0.000 0.000 0.288 71 L C -0.298 176.583 176.870 0.020 0.000 1.035 71 L CA -0.805 54.052 54.840 0.027 0.000 0.820 71 L CB 1.317 43.385 42.059 0.014 0.000 1.204 71 L HN 0.384 nan 8.230 nan 0.000 0.424 72 V N 1.125 121.052 119.914 0.022 0.000 2.318 72 V HA 0.612 4.732 4.120 0.000 0.000 0.271 72 V C 0.157 176.264 176.094 0.021 0.000 1.030 72 V CA -0.387 61.919 62.300 0.011 0.000 0.844 72 V CB 0.875 32.693 31.823 -0.009 0.000 1.015 72 V HN 0.733 nan 8.190 nan 0.000 0.460 73 S N 3.959 119.676 115.700 0.029 0.000 2.659 73 S HA 0.641 5.111 4.470 0.000 0.000 0.312 73 S C -0.565 174.085 174.600 0.083 0.000 1.114 73 S CA -1.007 57.218 58.200 0.042 0.000 1.063 73 S CB 1.232 64.448 63.200 0.026 0.000 0.996 73 S HN 0.800 nan 8.310 nan 0.000 0.478 74 K N 1.772 122.240 120.400 0.114 0.000 2.087 74 K HA 0.712 5.032 4.320 0.000 0.000 0.255 74 K C -1.162 175.628 176.600 0.317 0.000 0.988 74 K CA -0.700 55.709 56.287 0.203 0.000 0.915 74 K CB 1.002 33.646 32.500 0.240 0.000 1.043 74 K HN 0.676 nan 8.250 nan 0.000 0.457 75 F N 0.393 120.450 119.950 0.178 0.000 2.654 75 F HA 0.293 4.820 4.527 0.000 0.000 0.314 75 F C -1.872 174.035 175.800 0.178 0.000 1.116 75 F CA -0.710 57.403 58.000 0.189 0.000 1.017 75 F CB 1.466 40.518 39.000 0.087 0.000 1.285 75 F HN 0.267 nan 8.300 nan 0.000 0.448 76 K N 5.235 125.266 120.400 -0.615 0.000 2.450 76 K HA 0.737 5.057 4.320 0.000 0.000 0.257 76 K C -0.361 175.687 176.600 -0.920 0.000 0.953 76 K CA -0.903 55.022 56.287 -0.604 0.000 0.844 76 K CB 1.899 34.173 32.500 -0.377 0.000 1.103 76 K HN 0.797 nan 8.250 nan 0.000 0.429 77 A N 2.612 125.004 122.820 -0.713 0.000 2.547 77 A HA 0.013 4.333 4.320 0.000 0.000 0.233 77 A C 0.143 177.605 177.584 -0.203 0.000 1.067 77 A CA 0.362 52.182 52.037 -0.362 0.000 0.763 77 A CB -0.138 18.851 19.000 -0.018 0.000 1.007 77 A HN 0.925 nan 8.150 nan 0.000 0.506 78 K N -0.777 119.572 120.400 -0.084 0.000 2.975 78 K HA -0.173 4.147 4.320 0.000 0.000 0.257 78 K C 0.067 176.630 176.600 -0.062 0.000 1.005 78 K CA 0.842 57.103 56.287 -0.045 0.000 0.738 78 K CB -1.609 30.874 32.500 -0.028 0.000 1.236 78 K HN 0.567 nan 8.250 nan 0.000 0.483 79 V N -0.843 119.019 119.914 -0.088 0.000 3.509 79 V HA -0.000 4.120 4.120 0.000 0.000 0.286 79 V C 0.177 176.267 176.094 -0.008 0.000 1.618 79 V CA -0.189 62.078 62.300 -0.055 0.000 1.088 79 V CB 0.848 32.617 31.823 -0.090 0.000 0.909 79 V HN 0.342 nan 8.190 nan 0.000 0.429 80 Q N -0.561 119.235 119.800 -0.006 0.000 2.487 80 Q HA -0.242 4.098 4.340 0.000 0.000 0.279 80 Q C -0.539 175.502 176.000 0.068 0.000 1.228 80 Q CA 0.892 56.715 55.803 0.034 0.000 0.873 80 Q CB -2.061 26.696 28.738 0.031 0.000 1.260 80 Q HN 0.808 nan 8.270 nan 0.000 0.471 81 Y N 0.161 120.393 120.300 -0.112 0.000 2.345 81 Y HA 0.563 5.113 4.550 0.000 0.000 0.331 81 Y C -0.138 175.734 175.900 -0.046 0.000 0.959 81 Y CA -0.603 57.444 58.100 -0.087 0.000 1.204 81 Y CB 0.916 39.301 38.460 -0.125 0.000 1.135 81 Y HN 0.053 nan 8.280 nan 0.000 0.477 82 R N 5.724 126.076 120.500 -0.248 0.000 2.548 82 R HA 0.604 4.944 4.340 0.000 0.000 0.280 82 R C -1.259 174.891 176.300 -0.249 0.000 1.061 82 R CA -1.100 54.954 56.100 -0.077 0.000 0.915 82 R CB 1.946 32.304 30.300 0.097 0.000 1.210 82 R HN 0.527 nan 8.270 nan 0.000 0.442 83 R N 1.784 122.176 120.500 -0.180 0.000 2.795 83 R HA 0.481 4.821 4.340 0.000 0.000 0.275 83 R C -1.042 175.232 176.300 -0.044 0.000 0.981 83 R CA -0.996 55.011 56.100 -0.155 0.000 0.917 83 R CB 2.431 32.616 30.300 -0.191 0.000 1.202 83 R HN 0.547 nan 8.270 nan 0.000 0.469 84 K N 1.856 122.236 120.400 -0.034 0.000 2.687 84 K HA 0.255 4.575 4.320 0.000 0.000 0.249 84 K C -1.354 175.246 176.600 -0.000 0.000 0.994 84 K CA -0.418 55.865 56.287 -0.008 0.000 0.913 84 K CB 1.627 34.123 32.500 -0.008 0.000 1.202 84 K HN 0.565 nan 8.250 nan 0.000 0.460 85 K N 2.460 122.868 120.400 0.013 0.000 2.259 85 K HA 0.557 4.877 4.320 0.000 0.000 0.249 85 K C -0.719 175.907 176.600 0.044 0.000 0.942 85 K CA -0.765 55.539 56.287 0.027 0.000 0.816 85 K CB 1.803 34.324 32.500 0.035 0.000 1.155 85 K HN 0.650 nan 8.250 nan 0.000 0.428 86 G N 2.080 110.911 108.800 0.052 0.000 2.379 86 G HA2 0.333 4.293 3.960 0.000 0.000 0.327 86 G HA3 0.333 4.293 3.960 0.000 0.000 0.327 86 G C -1.618 173.348 174.900 0.110 0.000 1.145 86 G CA -0.271 44.866 45.100 0.061 0.000 0.905 86 G HN 0.681 nan 8.290 nan 0.000 0.466 87 H N 1.094 120.160 119.070 -0.007 0.000 2.572 87 H HA 0.673 5.229 4.556 0.000 0.000 0.359 87 H C -0.454 174.865 175.328 -0.015 0.000 1.134 87 H CA -0.809 55.234 56.048 -0.007 0.000 1.187 87 H CB 1.371 31.130 29.762 -0.004 0.000 1.597 87 H HN 0.303 nan 8.280 nan 0.000 0.524 88 R N 3.706 123.947 120.500 -0.432 0.000 2.500 88 R HA 0.185 4.525 4.340 0.000 0.000 0.299 88 R C -0.989 175.077 176.300 -0.389 0.000 1.038 88 R CA -0.939 54.994 56.100 -0.278 0.000 0.903 88 R CB 1.715 31.912 30.300 -0.172 0.000 1.177 88 R HN 0.615 nan 8.270 nan 0.000 0.455 89 Q N 3.513 123.182 119.800 -0.218 0.000 2.323 89 Q HA 0.270 4.610 4.340 0.000 0.000 0.257 89 Q C -2.210 173.769 176.000 -0.034 0.000 1.022 89 Q CA -2.061 53.679 55.803 -0.105 0.000 0.919 89 Q CB 1.074 29.830 28.738 0.031 0.000 1.220 89 Q HN 0.206 nan 8.270 nan 0.000 0.427 90 P HA -0.033 nan 4.420 nan 0.000 0.263 90 P C -1.015 176.423 177.300 0.231 0.000 1.195 90 P CA 0.290 63.454 63.100 0.107 0.000 0.762 90 P CB 0.134 31.860 31.700 0.044 0.000 0.799 91 Y N 0.369 120.686 120.300 0.029 0.000 2.698 91 Y HA 0.884 5.435 4.550 0.000 0.000 0.332 91 Y C -0.805 175.151 175.900 0.092 0.000 1.119 91 Y CA -1.935 56.193 58.100 0.047 0.000 1.109 91 Y CB 0.321 38.796 38.460 0.025 0.000 1.308 91 Y HN 0.375 nan 8.280 nan 0.000 0.499 92 T N -1.255 113.198 114.554 -0.169 0.000 3.237 92 T HA 0.450 4.800 4.350 0.000 0.000 0.319 92 T C -1.287 173.219 174.700 -0.323 0.000 1.037 92 T CA -0.882 61.056 62.100 -0.271 0.000 1.048 92 T CB 1.427 70.297 68.868 0.003 0.000 1.081 92 T HN 0.690 nan 8.240 nan 0.000 0.455 93 E N 2.274 122.222 120.200 -0.420 0.000 2.331 93 E HA 0.579 4.929 4.350 0.000 0.000 0.272 93 E C -0.547 175.929 176.600 -0.205 0.000 1.036 93 E CA -0.699 55.539 56.400 -0.270 0.000 0.864 93 E CB 1.208 30.760 29.700 -0.246 0.000 1.035 93 E HN 0.496 nan 8.360 nan 0.000 0.408 94 L N 2.877 124.008 121.223 -0.154 0.000 2.370 94 L HA 0.465 4.806 4.340 0.000 0.000 0.266 94 L C -0.835 175.973 176.870 -0.102 0.000 1.002 94 L CA -0.900 53.865 54.840 -0.126 0.000 0.818 94 L CB 1.717 43.710 42.059 -0.110 0.000 1.325 94 L HN 0.383 nan 8.230 nan 0.000 0.418 95 L N 4.297 125.468 121.223 -0.085 0.000 2.324 95 L HA 0.415 4.755 4.340 0.000 0.000 0.274 95 L C -0.367 176.470 176.870 -0.056 0.000 1.012 95 L CA -0.827 53.972 54.840 -0.068 0.000 0.859 95 L CB 1.042 43.065 42.059 -0.061 0.000 1.224 95 L HN 0.448 nan 8.230 nan 0.000 0.429 96 I N 4.901 125.439 120.570 -0.053 0.000 2.683 96 I HA -0.022 4.148 4.170 0.000 0.000 0.286 96 I C 1.104 177.202 176.117 -0.032 0.000 1.175 96 I CA 0.412 61.688 61.300 -0.041 0.000 1.429 96 I CB 0.676 38.650 38.000 -0.042 0.000 1.371 96 I HN 0.665 nan 8.210 nan 0.000 0.569 97 K N 5.222 125.607 120.400 -0.024 0.000 2.159 97 K HA 0.132 4.452 4.320 0.000 0.000 0.210 97 K C 0.442 177.035 176.600 -0.012 0.000 1.026 97 K CA 0.785 57.061 56.287 -0.019 0.000 0.959 97 K CB 0.359 32.848 32.500 -0.018 0.000 0.890 97 K HN 0.814 nan 8.250 nan 0.000 0.459 98 E N 0.709 120.905 120.200 -0.007 0.000 2.433 98 E HA 0.287 4.637 4.350 0.000 0.000 0.278 98 E C -0.609 175.994 176.600 0.005 0.000 0.976 98 E CA -0.788 55.611 56.400 -0.000 0.000 0.793 98 E CB 1.504 31.204 29.700 0.001 0.000 1.311 98 E HN -0.017 nan 8.360 nan 0.000 0.460 99 I N 0.225 120.803 120.570 0.012 0.000 2.442 99 I HA 0.355 4.525 4.170 0.000 0.000 0.279 99 I C -0.354 175.776 176.117 0.022 0.000 1.081 99 I CA -0.846 60.467 61.300 0.020 0.000 1.197 99 I CB -0.062 37.957 38.000 0.032 0.000 1.394 99 I HN 0.624 nan 8.210 nan 0.000 0.488 100 R N 3.765 124.276 120.500 0.018 0.000 2.230 100 R HA 0.648 4.988 4.340 0.000 0.000 0.337 100 R C 0.255 176.566 176.300 0.019 0.000 1.063 100 R CA -0.386 55.724 56.100 0.016 0.000 0.935 100 R CB 0.550 30.857 30.300 0.012 0.000 1.121 100 R HN 0.612 nan 8.270 nan 0.000 0.486 101 G N 0.000 108.813 108.800 0.022 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 45.114 45.100 0.023 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925