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 3d5b_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 0.000 176.253 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 F N 2.167 122.124 119.950 0.011 0.000 2.484 2 F HA 0.300 4.827 4.527 0.000 0.000 0.355 2 F C 1.155 176.964 175.800 0.015 0.000 1.170 2 F CA 0.244 58.254 58.000 0.015 0.000 1.025 2 F CB 0.326 39.334 39.000 0.014 0.000 1.107 2 F HN 0.571 nan 8.300 nan 0.000 0.589 3 A N 6.094 129.004 122.820 0.150 0.000 2.256 3 A HA 0.573 4.893 4.320 0.000 0.000 0.317 3 A C -0.043 177.608 177.584 0.111 0.000 1.318 3 A CA -0.771 51.328 52.037 0.104 0.000 0.894 3 A CB 0.111 19.143 19.000 0.054 0.000 1.165 3 A HN 0.452 nan 8.150 nan 0.000 0.525 4 I N 1.567 122.196 120.570 0.097 0.000 3.004 4 I HA 0.419 4.589 4.170 0.000 0.000 0.287 4 I C 0.394 176.529 176.117 0.030 0.000 1.144 4 I CA -0.213 61.130 61.300 0.071 0.000 1.353 4 I CB 1.180 39.204 38.000 0.039 0.000 1.417 4 I HN 0.408 nan 8.210 nan 0.000 0.602 5 V N 4.661 124.568 119.914 -0.011 0.000 2.823 5 V HA 0.319 4.439 4.120 0.000 0.000 0.296 5 V C -0.927 175.076 176.094 -0.151 0.000 1.250 5 V CA -0.871 61.402 62.300 -0.045 0.000 0.939 5 V CB 1.964 33.788 31.823 0.002 0.000 1.062 5 V HN 0.913 nan 8.190 nan 0.000 0.433 6 K N 3.425 123.747 120.400 -0.130 0.000 2.213 6 K HA 0.841 5.161 4.320 0.000 0.000 0.270 6 K C -0.739 175.787 176.600 -0.123 0.000 1.002 6 K CA -0.299 55.883 56.287 -0.175 0.000 0.868 6 K CB 1.943 34.372 32.500 -0.118 0.000 1.093 6 K HN 0.720 nan 8.250 nan 0.000 0.454 7 T N 1.191 115.658 114.554 -0.146 0.000 3.097 7 T HA 0.446 4.796 4.350 0.000 0.000 0.332 7 T C 0.248 174.934 174.700 -0.025 0.000 1.269 7 T CA 0.320 62.388 62.100 -0.054 0.000 1.076 7 T CB 1.076 69.938 68.868 -0.009 0.000 1.209 7 T HN 1.123 nan 8.240 nan 0.000 0.474 8 G N 1.919 110.723 108.800 0.007 0.000 2.176 8 G HA2 0.113 4.073 3.960 0.000 0.000 0.252 8 G HA3 0.113 4.073 3.960 0.000 0.000 0.252 8 G C 1.438 176.348 174.900 0.017 0.000 1.024 8 G CA 1.127 46.246 45.100 0.031 0.000 0.755 8 G HN 2.335 nan 8.290 nan 0.000 0.507 9 G N -1.129 107.664 108.800 -0.012 0.000 2.205 9 G HA2 -0.185 3.775 3.960 0.000 0.000 0.261 9 G HA3 -0.185 3.775 3.960 0.000 0.000 0.261 9 G C 0.303 175.178 174.900 -0.042 0.000 0.980 9 G CA 1.457 46.546 45.100 -0.018 0.000 0.632 9 G HN 1.889 nan 8.290 nan 0.000 0.533 10 K N 0.161 120.515 120.400 -0.076 0.000 2.371 10 K HA 0.690 5.010 4.320 0.000 0.000 0.251 10 K C -0.261 176.055 176.600 -0.474 0.000 0.934 10 K CA -1.016 55.186 56.287 -0.142 0.000 0.798 10 K CB 1.691 34.206 32.500 0.025 0.000 1.204 10 K HN 0.466 nan 8.250 nan 0.000 0.427 11 Q N 1.493 120.983 119.800 -0.518 0.000 2.399 11 Q HA 0.642 4.982 4.340 0.000 0.000 0.276 11 Q C -1.175 174.407 176.000 -0.697 0.000 1.098 11 Q CA -1.078 54.301 55.803 -0.706 0.000 0.827 11 Q CB 1.617 30.181 28.738 -0.289 0.000 1.386 11 Q HN 0.751 nan 8.270 nan 0.000 0.443 12 Y N -2.516 117.799 120.300 0.025 0.000 2.702 12 Y HA 0.499 5.049 4.550 0.000 0.000 0.336 12 Y C -0.907 175.030 175.900 0.060 0.000 1.203 12 Y CA -1.944 56.177 58.100 0.035 0.000 1.072 12 Y CB 0.498 38.976 38.460 0.029 0.000 1.327 12 Y HN 0.805 nan 8.280 nan 0.000 0.456 13 R N 0.143 120.816 120.500 0.289 0.000 2.893 13 R HA 0.653 4.993 4.340 0.000 0.000 0.279 13 R C -1.387 175.059 176.300 0.244 0.000 1.076 13 R CA -0.554 55.721 56.100 0.292 0.000 1.203 13 R CB 0.123 30.702 30.300 0.464 0.000 1.137 13 R HN 0.550 nan 8.270 nan 0.000 0.541 14 V N 0.992 121.012 119.914 0.177 0.000 2.559 14 V HA 0.191 4.311 4.120 0.000 0.000 0.289 14 V C -0.761 175.304 176.094 -0.049 0.000 1.036 14 V CA -0.898 61.444 62.300 0.071 0.000 0.887 14 V CB 1.463 33.330 31.823 0.073 0.000 1.022 14 V HN 0.782 nan 8.190 nan 0.000 0.442 15 E N 5.801 125.940 120.200 -0.101 0.000 2.404 15 E HA 0.190 4.540 4.350 0.000 0.000 0.261 15 E C -2.267 174.263 176.600 -0.117 0.000 1.074 15 E CA -1.930 54.356 56.400 -0.189 0.000 0.917 15 E CB 0.657 30.259 29.700 -0.163 0.000 0.965 15 E HN 0.356 nan 8.360 nan 0.000 0.433 16 P HA -0.013 nan 4.420 nan 0.000 0.257 16 P C 0.125 177.392 177.300 -0.055 0.000 1.359 16 P CA 0.464 63.517 63.100 -0.078 0.000 1.239 16 P CB -0.611 31.041 31.700 -0.081 0.000 1.549 17 G N 3.722 112.498 108.800 -0.040 0.000 2.694 17 G HA2 0.012 3.972 3.960 0.000 0.000 0.247 17 G HA3 0.012 3.972 3.960 0.000 0.000 0.247 17 G C -0.605 174.276 174.900 -0.031 0.000 0.989 17 G CA -0.228 44.855 45.100 -0.028 0.000 1.252 17 G HN 0.685 nan 8.290 nan 0.000 0.483 18 L N -0.988 120.218 121.223 -0.028 0.000 2.540 18 L HA 0.818 5.158 4.340 0.000 0.000 0.256 18 L C -0.230 176.624 176.870 -0.026 0.000 1.001 18 L CA -1.822 53.000 54.840 -0.030 0.000 0.843 18 L CB 1.000 43.035 42.059 -0.040 0.000 1.436 18 L HN 0.321 nan 8.230 nan 0.000 0.410 19 K N 1.669 122.052 120.400 -0.028 0.000 2.412 19 K HA 0.484 4.804 4.320 0.000 0.000 0.284 19 K C -0.702 175.871 176.600 -0.045 0.000 1.046 19 K CA -0.143 56.127 56.287 -0.029 0.000 0.999 19 K CB 0.826 33.309 32.500 -0.027 0.000 0.941 19 K HN 0.468 nan 8.250 nan 0.000 0.474 20 L N 2.743 123.939 121.223 -0.044 0.000 2.309 20 L HA 0.480 4.820 4.340 0.000 0.000 0.261 20 L C -1.174 175.648 176.870 -0.080 0.000 1.021 20 L CA -0.620 54.175 54.840 -0.074 0.000 0.823 20 L CB 1.991 44.020 42.059 -0.051 0.000 1.366 20 L HN 0.504 nan 8.230 nan 0.000 0.423 21 R N 2.387 122.803 120.500 -0.139 0.000 2.473 21 R HA 0.755 5.095 4.340 0.000 0.000 0.303 21 R C -1.442 174.788 176.300 -0.116 0.000 1.002 21 R CA -0.590 55.424 56.100 -0.144 0.000 0.884 21 R CB 1.893 32.020 30.300 -0.289 0.000 1.173 21 R HN 0.441 nan 8.270 nan 0.000 0.464 22 V N 0.925 120.845 119.914 0.009 0.000 3.164 22 V HA 0.339 4.459 4.120 0.000 0.000 0.313 22 V C -0.094 176.075 176.094 0.125 0.000 1.188 22 V CA -1.094 61.262 62.300 0.093 0.000 1.058 22 V CB 2.196 34.114 31.823 0.159 0.000 1.110 22 V HN 0.589 nan 8.190 nan 0.000 0.453 23 E N 1.395 121.678 120.200 0.138 0.000 2.413 23 E HA 0.071 4.421 4.350 0.000 0.000 0.263 23 E C 0.080 176.734 176.600 0.089 0.000 1.015 23 E CA 0.212 56.685 56.400 0.121 0.000 0.916 23 E CB 0.380 30.144 29.700 0.106 0.000 0.947 23 E HN 0.524 nan 8.360 nan 0.000 0.440 24 K N 3.422 123.876 120.400 0.089 0.000 2.550 24 K HA 0.029 4.349 4.320 0.000 0.000 0.280 24 K C -0.717 175.925 176.600 0.071 0.000 0.987 24 K CA 0.261 56.585 56.287 0.061 0.000 1.048 24 K CB 0.228 32.790 32.500 0.104 0.000 0.879 24 K HN 0.544 nan 8.250 nan 0.000 0.491 25 L N 2.613 123.882 121.223 0.075 0.000 2.376 25 L HA 0.286 4.626 4.340 0.000 0.000 0.258 25 L C -0.991 176.006 176.870 0.212 0.000 1.013 25 L CA -0.881 54.022 54.840 0.103 0.000 0.822 25 L CB 2.162 44.249 42.059 0.047 0.000 1.388 25 L HN 0.692 nan 8.230 nan 0.000 0.413 26 D N 3.213 123.690 120.400 0.128 0.000 2.619 26 D HA 0.426 5.066 4.640 0.000 0.000 0.224 26 D C -0.372 175.986 176.300 0.096 0.000 1.133 26 D CA 0.248 54.310 54.000 0.103 0.000 1.017 26 D CB 0.775 41.608 40.800 0.054 0.000 1.077 26 D HN 0.499 nan 8.370 nan 0.000 0.503 27 A N 1.245 124.158 122.820 0.155 0.000 2.515 27 A HA 0.455 4.775 4.320 0.000 0.000 0.296 27 A C 0.173 177.836 177.584 0.132 0.000 1.094 27 A CA -0.801 51.309 52.037 0.120 0.000 0.718 27 A CB 1.672 20.735 19.000 0.106 0.000 1.307 27 A HN 0.162 nan 8.150 nan 0.000 0.408 28 E N 1.462 121.706 120.200 0.074 0.000 2.468 28 E HA 0.040 4.390 4.350 0.000 0.000 0.263 28 E C -1.252 175.403 176.600 0.091 0.000 1.192 28 E CA -0.830 55.601 56.400 0.051 0.000 1.016 28 E CB 0.331 30.050 29.700 0.032 0.000 0.980 28 E HN 0.494 nan 8.360 nan 0.000 0.467 29 P HA -0.164 nan 4.420 nan 0.000 0.205 29 P C 0.534 177.881 177.300 0.079 0.000 1.181 29 P CA 1.393 64.542 63.100 0.082 0.000 0.933 29 P CB -0.067 31.654 31.700 0.034 0.000 0.775 30 G N -0.718 108.110 108.800 0.047 0.000 4.232 30 G HA2 0.531 4.491 3.960 0.000 0.000 0.304 30 G HA3 0.531 4.491 3.960 0.000 0.000 0.304 30 G C -0.001 174.916 174.900 0.030 0.000 1.295 30 G CA 0.202 45.324 45.100 0.036 0.000 1.398 30 G HN 0.543 nan 8.290 nan 0.000 0.571 31 A N 0.627 123.468 122.820 0.035 0.000 2.858 31 A HA 0.979 5.299 4.320 0.000 0.000 0.232 31 A C -0.068 177.531 177.584 0.025 0.000 1.258 31 A CA -0.584 51.470 52.037 0.028 0.000 0.909 31 A CB 1.253 20.272 19.000 0.031 0.000 1.491 31 A HN 0.294 nan 8.150 nan 0.000 0.472 32 T N 0.374 114.941 114.554 0.022 0.000 2.928 32 T HA 0.573 4.923 4.350 0.000 0.000 0.296 32 T C -0.744 173.968 174.700 0.020 0.000 1.000 32 T CA -0.199 61.913 62.100 0.019 0.000 0.989 32 T CB 1.033 69.910 68.868 0.015 0.000 1.005 32 T HN 1.470 nan 8.240 nan 0.000 0.442 33 V N 0.426 120.352 119.914 0.020 0.000 2.864 33 V HA 0.783 4.903 4.120 0.000 0.000 0.314 33 V C -0.541 175.564 176.094 0.018 0.000 1.073 33 V CA -1.070 61.242 62.300 0.021 0.000 0.956 33 V CB 2.117 33.955 31.823 0.025 0.000 1.023 33 V HN 0.908 nan 8.190 nan 0.000 0.435 34 E N 2.500 122.710 120.200 0.017 0.000 2.179 34 E HA 0.485 4.835 4.350 0.000 0.000 0.275 34 E C -1.490 175.119 176.600 0.015 0.000 0.945 34 E CA -0.879 55.529 56.400 0.015 0.000 0.792 34 E CB 1.723 31.431 29.700 0.012 0.000 1.125 34 E HN 0.696 nan 8.360 nan 0.000 0.397 35 L N 7.429 128.661 121.223 0.015 0.000 2.435 35 L HA 0.242 4.582 4.340 0.000 0.000 0.253 35 L C -1.741 175.134 176.870 0.009 0.000 1.087 35 L CA -1.829 53.019 54.840 0.013 0.000 0.950 35 L CB 0.727 42.796 42.059 0.016 0.000 1.304 35 L HN 0.530 nan 8.230 nan 0.000 0.453 36 P HA -0.152 nan 4.420 nan 0.000 0.219 36 P C 0.782 178.083 177.300 0.002 0.000 1.144 36 P CA 0.852 63.955 63.100 0.005 0.000 0.806 36 P CB -0.147 31.555 31.700 0.004 0.000 0.771 37 V N -0.755 119.158 119.914 -0.002 0.000 2.441 37 V HA 0.143 4.263 4.120 0.000 0.000 0.279 37 V C 0.224 176.315 176.094 -0.005 0.000 0.990 37 V CA 0.163 62.458 62.300 -0.008 0.000 1.116 37 V CB -1.092 30.720 31.823 -0.020 0.000 0.977 37 V HN -0.041 nan 8.190 nan 0.000 0.470 38 L N 5.925 127.147 121.223 -0.002 0.000 2.455 38 L HA 0.680 5.020 4.340 0.000 0.000 0.264 38 L C -1.409 175.465 176.870 0.007 0.000 0.968 38 L CA -0.653 54.191 54.840 0.007 0.000 0.827 38 L CB 2.083 44.149 42.059 0.012 0.000 1.317 38 L HN 0.492 nan 8.230 nan 0.000 0.407 39 L N 6.386 127.618 121.223 0.014 0.000 2.441 39 L HA 0.598 4.938 4.340 0.000 0.000 0.270 39 L C -0.065 176.823 176.870 0.030 0.000 0.973 39 L CA -0.455 54.393 54.840 0.014 0.000 0.842 39 L CB 1.243 43.304 42.059 0.002 0.000 1.239 39 L HN 0.773 nan 8.230 nan 0.000 0.406 40 L N 1.869 123.109 121.223 0.028 0.000 0.644 40 L HA -0.093 4.247 4.340 0.000 0.000 0.356 40 L C 0.525 177.429 176.870 0.057 0.000 1.009 40 L CA 0.840 55.703 54.840 0.039 0.000 1.223 40 L CB -1.009 41.073 42.059 0.039 0.000 0.099 40 L HN 0.847 nan 8.230 nan 0.000 0.100 41 G N -1.734 107.109 108.800 0.071 0.000 2.846 41 G HA2 0.558 4.518 3.960 0.000 0.000 0.299 41 G HA3 0.558 4.518 3.960 0.000 0.000 0.299 41 G C 0.450 175.416 174.900 0.110 0.000 1.242 41 G CA 0.085 45.233 45.100 0.080 0.000 0.800 41 G HN 1.062 nan 8.290 nan 0.000 0.538 42 G N -0.986 107.864 108.800 0.083 0.000 2.539 42 G HA2 0.249 4.209 3.960 0.000 0.000 0.215 42 G HA3 0.249 4.209 3.960 0.000 0.000 0.215 42 G C 0.593 175.536 174.900 0.071 0.000 1.141 42 G CA 0.633 45.788 45.100 0.092 0.000 0.806 42 G HN 0.410 nan 8.290 nan 0.000 0.533 43 E N 0.492 120.721 120.200 0.049 0.000 2.723 43 E HA 0.324 4.674 4.350 0.000 0.000 0.219 43 E C -0.455 176.164 176.600 0.032 0.000 1.060 43 E CA -0.374 56.048 56.400 0.036 0.000 1.291 43 E CB -0.021 29.694 29.700 0.025 0.000 1.265 43 E HN 0.267 nan 8.360 nan 0.000 0.438 44 K N -0.280 120.143 120.400 0.038 0.000 4.854 44 K HA -0.116 4.204 4.320 0.000 0.000 0.338 44 K C -0.770 175.844 176.600 0.024 0.000 1.013 44 K CA 0.524 56.828 56.287 0.028 0.000 1.072 44 K CB -1.902 30.610 32.500 0.020 0.000 1.642 44 K HN 0.144 nan 8.250 nan 0.000 0.426 45 T N 1.521 116.092 114.554 0.027 0.000 3.598 45 T HA 0.234 4.584 4.350 0.000 0.000 0.343 45 T C 0.712 175.421 174.700 0.016 0.000 1.697 45 T CA -0.347 61.766 62.100 0.022 0.000 1.247 45 T CB -0.305 68.579 68.868 0.026 0.000 1.210 45 T HN 0.373 nan 8.240 nan 0.000 0.820 46 V N 0.814 120.735 119.914 0.012 0.000 2.621 46 V HA 0.007 4.127 4.120 0.000 0.000 0.300 46 V C 0.670 176.767 176.094 0.006 0.000 1.031 46 V CA -0.457 61.848 62.300 0.008 0.000 1.210 46 V CB -0.768 31.059 31.823 0.005 0.000 0.864 46 V HN 0.421 nan 8.190 nan 0.000 0.477 47 V N 6.685 126.602 119.914 0.005 0.000 2.242 47 V HA 0.234 4.354 4.120 0.000 0.000 0.242 47 V C 1.902 177.997 176.094 0.001 0.000 1.240 47 V CA 0.701 63.003 62.300 0.003 0.000 1.211 47 V CB -0.713 31.110 31.823 0.001 0.000 1.338 47 V HN 1.162 nan 8.190 nan 0.000 0.499 48 G N 4.895 113.696 108.800 0.002 0.000 2.812 48 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 48 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 48 G C 0.907 175.807 174.900 -0.001 0.000 1.287 48 G CA 1.347 46.448 45.100 0.001 0.000 0.796 48 G HN 0.708 nan 8.290 nan 0.000 0.649 49 T N -1.101 113.453 114.554 -0.001 0.000 2.788 49 T HA 0.410 4.760 4.350 0.000 0.000 0.287 49 T C -1.264 173.434 174.700 -0.003 0.000 1.007 49 T CA -0.881 61.218 62.100 -0.002 0.000 1.005 49 T CB 1.389 70.256 68.868 -0.002 0.000 1.012 49 T HN -0.003 nan 8.240 nan 0.000 0.530 50 P HA -0.074 nan 4.420 nan 0.000 0.218 50 P C 0.069 177.364 177.300 -0.008 0.000 1.154 50 P CA 0.801 63.897 63.100 -0.007 0.000 0.872 50 P CB -0.047 31.648 31.700 -0.008 0.000 0.790 51 V N -0.581 119.329 119.914 -0.006 0.000 2.495 51 V HA 0.205 4.325 4.120 0.000 0.000 0.298 51 V C 0.271 176.363 176.094 -0.002 0.000 1.031 51 V CA -1.221 61.075 62.300 -0.006 0.000 0.871 51 V CB 2.196 34.015 31.823 -0.007 0.000 0.988 51 V HN -0.198 nan 8.190 nan 0.000 0.432 52 V N 4.981 124.895 119.914 0.000 0.000 2.843 52 V HA -0.015 4.105 4.120 0.000 0.000 0.305 52 V C 1.255 177.350 176.094 0.003 0.000 1.120 52 V CA 0.815 63.117 62.300 0.003 0.000 1.254 52 V CB 0.765 32.592 31.823 0.007 0.000 0.901 52 V HN 1.050 nan 8.190 nan 0.000 0.503 53 E N 4.448 124.649 120.200 0.003 0.000 1.989 53 E HA 0.041 4.391 4.350 0.000 0.000 0.214 53 E C 1.167 177.769 176.600 0.004 0.000 0.915 53 E CA 0.825 57.227 56.400 0.003 0.000 1.012 53 E CB -0.308 29.394 29.700 0.003 0.000 0.865 53 E HN 0.884 nan 8.360 nan 0.000 0.577 54 G N 0.308 109.110 108.800 0.004 0.000 2.690 54 G HA2 0.392 4.352 3.960 0.000 0.000 0.294 54 G HA3 0.392 4.352 3.960 0.000 0.000 0.294 54 G C -0.799 174.104 174.900 0.006 0.000 0.793 54 G CA 0.404 45.507 45.100 0.005 0.000 1.818 54 G HN 0.381 nan 8.290 nan 0.000 0.515 55 A N 1.599 124.422 122.820 0.006 0.000 2.608 55 A HA 0.902 5.222 4.320 0.000 0.000 0.292 55 A C -0.346 177.242 177.584 0.008 0.000 1.066 55 A CA -0.188 51.853 52.037 0.008 0.000 0.676 55 A CB 1.459 20.465 19.000 0.009 0.000 1.277 55 A HN 1.750 nan 8.150 nan 0.000 0.413 56 S N -0.570 115.135 115.700 0.009 0.000 2.543 56 S HA 0.620 5.090 4.470 0.000 0.000 0.273 56 S C -1.408 173.199 174.600 0.011 0.000 1.152 56 S CA -0.401 57.805 58.200 0.009 0.000 0.910 56 S CB 1.000 64.205 63.200 0.008 0.000 1.105 56 S HN 2.151 nan 8.310 nan 0.000 0.465 57 V N 3.102 123.024 119.914 0.013 0.000 2.357 57 V HA 0.754 4.874 4.120 0.000 0.000 0.284 57 V C -1.008 175.096 176.094 0.016 0.000 1.018 57 V CA -0.379 61.931 62.300 0.016 0.000 0.841 57 V CB 1.000 32.837 31.823 0.023 0.000 0.991 57 V HN 0.922 nan 8.190 nan 0.000 0.437 58 V N 6.617 126.539 119.914 0.013 0.000 2.513 58 V HA 0.964 5.084 4.120 0.000 0.000 0.299 58 V C 0.397 176.499 176.094 0.013 0.000 1.035 58 V CA 0.106 62.414 62.300 0.013 0.000 0.889 58 V CB 1.185 33.014 31.823 0.010 0.000 0.988 58 V HN 1.171 nan 8.190 nan 0.000 0.440 59 A N 3.117 125.947 122.820 0.015 0.000 2.527 59 A HA 0.814 5.134 4.320 0.000 0.000 0.293 59 A C -0.835 176.757 177.584 0.014 0.000 1.117 59 A CA -0.697 51.349 52.037 0.014 0.000 0.723 59 A CB 1.738 20.749 19.000 0.019 0.000 1.313 59 A HN 0.805 nan 8.150 nan 0.000 0.411 60 E N 0.779 120.986 120.200 0.011 0.000 2.109 60 E HA 0.452 4.802 4.350 0.000 0.000 0.278 60 E C -0.477 176.130 176.600 0.012 0.000 0.954 60 E CA -0.710 55.698 56.400 0.012 0.000 0.779 60 E CB 1.041 30.748 29.700 0.011 0.000 1.093 60 E HN 0.719 nan 8.360 nan 0.000 0.401 61 V N 4.178 124.100 119.914 0.013 0.000 2.416 61 V HA -0.035 4.085 4.120 0.000 0.000 0.267 61 V C 0.969 177.072 176.094 0.013 0.000 1.007 61 V CA -0.042 62.260 62.300 0.002 0.000 1.102 61 V CB 0.162 31.991 31.823 0.010 0.000 1.035 61 V HN 0.733 nan 8.190 nan 0.000 0.473 62 L N 4.963 126.192 121.223 0.010 0.000 2.622 62 L HA 0.518 4.858 4.340 0.000 0.000 0.233 62 L C 1.121 178.010 176.870 0.032 0.000 1.156 62 L CA 1.571 56.424 54.840 0.022 0.000 0.866 62 L CB -1.057 41.016 42.059 0.023 0.000 0.980 62 L HN 1.293 nan 8.230 nan 0.000 0.448 63 G N -2.704 106.112 108.800 0.027 0.000 2.331 63 G HA2 -0.052 3.908 3.960 0.000 0.000 0.402 63 G HA3 -0.052 3.908 3.960 0.000 0.000 0.402 63 G C -0.982 173.910 174.900 -0.013 0.000 1.275 63 G CA -0.364 44.782 45.100 0.077 0.000 1.003 63 G HN 0.263 nan 8.290 nan 0.000 0.500 64 H N -0.646 118.379 119.070 -0.075 0.000 3.664 64 H HA 0.822 5.378 4.556 0.000 0.000 0.282 64 H C 0.727 175.867 175.328 -0.314 0.000 1.666 64 H CA 0.383 56.329 56.048 -0.170 0.000 1.548 64 H CB 1.267 30.949 29.762 -0.133 0.000 1.247 64 H HN 2.216 nan 8.280 nan 0.000 0.857 65 G N -0.064 108.585 108.800 -0.251 0.000 2.764 65 G HA2 0.060 4.020 3.960 0.000 0.000 0.678 65 G HA3 0.060 4.020 3.960 0.000 0.000 0.678 65 G C -0.798 173.735 174.900 -0.610 0.000 1.341 65 G CA -0.614 44.269 45.100 -0.361 0.000 0.836 65 G HN 0.685 nan 8.290 nan 0.000 0.632 66 R N 0.662 120.999 120.500 -0.273 0.000 2.896 66 R HA 0.742 5.082 4.340 0.000 0.000 0.283 66 R C 0.947 177.272 176.300 0.041 0.000 1.201 66 R CA 0.131 56.147 56.100 -0.140 0.000 1.178 66 R CB 0.269 30.530 30.300 -0.066 0.000 1.152 66 R HN 1.474 nan 8.270 nan 0.000 0.590 67 G N -1.023 107.878 108.800 0.168 0.000 2.975 67 G HA2 0.291 4.251 3.960 0.000 0.000 0.291 67 G HA3 0.291 4.251 3.960 0.000 0.000 0.291 67 G C -1.138 173.824 174.900 0.102 0.000 1.334 67 G CA -1.086 44.163 45.100 0.249 0.000 0.843 67 G HN 0.308 nan 8.290 nan 0.000 0.548 68 K N 0.669 121.114 120.400 0.076 0.000 2.513 68 K HA -0.075 4.245 4.320 0.000 0.000 0.275 68 K C 0.222 176.842 176.600 0.033 0.000 1.025 68 K CA 0.473 56.785 56.287 0.041 0.000 1.125 68 K CB 0.552 33.068 32.500 0.026 0.000 0.843 68 K HN 0.498 nan 8.250 nan 0.000 0.486 69 K N 5.609 126.023 120.400 0.023 0.000 2.183 69 K HA 0.141 4.461 4.320 0.000 0.000 0.272 69 K C 0.203 176.823 176.600 0.033 0.000 1.113 69 K CA -0.275 56.023 56.287 0.018 0.000 0.949 69 K CB -0.051 32.455 32.500 0.009 0.000 1.365 69 K HN 0.404 nan 8.250 nan 0.000 0.420 70 I N 3.369 123.970 120.570 0.053 0.000 2.938 70 I HA 0.007 4.177 4.170 0.000 0.000 0.285 70 I C 0.283 176.441 176.117 0.069 0.000 1.182 70 I CA -0.183 61.155 61.300 0.062 0.000 1.388 70 I CB 0.457 38.507 38.000 0.083 0.000 1.390 70 I HN 0.473 nan 8.210 nan 0.000 0.600 71 L N 5.841 127.096 121.223 0.053 0.000 2.377 71 L HA 0.414 4.754 4.340 0.000 0.000 0.270 71 L C -0.360 176.535 176.870 0.042 0.000 0.991 71 L CA -0.751 54.117 54.840 0.047 0.000 0.851 71 L CB 1.480 43.556 42.059 0.028 0.000 1.218 71 L HN 0.484 nan 8.230 nan 0.000 0.420 72 V N 2.399 122.341 119.914 0.047 0.000 2.785 72 V HA 0.866 4.986 4.120 0.000 0.000 0.300 72 V C -0.098 176.011 176.094 0.026 0.000 1.062 72 V CA 0.022 62.342 62.300 0.033 0.000 1.029 72 V CB 1.635 33.472 31.823 0.023 0.000 1.024 72 V HN 0.872 nan 8.190 nan 0.000 0.477 73 S N 2.638 118.354 115.700 0.027 0.000 2.584 73 S HA 0.517 4.987 4.470 0.000 0.000 0.282 73 S C -1.058 173.572 174.600 0.049 0.000 1.138 73 S CA -1.083 57.130 58.200 0.021 0.000 0.987 73 S CB 0.744 63.949 63.200 0.008 0.000 1.137 73 S HN 0.925 nan 8.310 nan 0.000 0.457 74 K N 1.851 122.279 120.400 0.046 0.000 2.098 74 K HA 0.747 5.067 4.320 0.000 0.000 0.258 74 K C -1.307 175.385 176.600 0.152 0.000 0.973 74 K CA -0.769 55.584 56.287 0.110 0.000 0.898 74 K CB 1.454 34.049 32.500 0.158 0.000 1.057 74 K HN 0.693 nan 8.250 nan 0.000 0.447 75 F N 1.417 121.400 119.950 0.055 0.000 2.722 75 F HA 0.293 4.820 4.527 0.000 0.000 0.336 75 F C -1.513 174.376 175.800 0.147 0.000 1.216 75 F CA -0.756 57.276 58.000 0.054 0.000 1.065 75 F CB 1.216 40.220 39.000 0.006 0.000 1.325 75 F HN 0.273 nan 8.300 nan 0.000 0.524 76 K N 4.925 125.135 120.400 -0.318 0.000 2.164 76 K HA 0.807 5.127 4.320 0.000 0.000 0.258 76 K C -0.268 175.880 176.600 -0.753 0.000 0.951 76 K CA -0.842 55.173 56.287 -0.453 0.000 0.844 76 K CB 2.024 34.460 32.500 -0.107 0.000 1.099 76 K HN 0.657 nan 8.250 nan 0.000 0.435 77 A N 1.688 124.137 122.820 -0.618 0.000 2.249 77 A HA 0.205 4.525 4.320 0.000 0.000 0.281 77 A C 0.281 177.788 177.584 -0.129 0.000 1.127 77 A CA 0.050 51.861 52.037 -0.377 0.000 0.833 77 A CB -0.013 18.863 19.000 -0.206 0.000 1.140 77 A HN 0.907 nan 8.150 nan 0.000 0.502 78 K N -2.731 117.654 120.400 -0.024 0.000 2.927 78 K HA -0.154 4.166 4.320 0.000 0.000 0.265 78 K C -0.864 175.742 176.600 0.010 0.000 1.037 78 K CA 1.558 57.848 56.287 0.005 0.000 0.783 78 K CB -2.175 30.319 32.500 -0.010 0.000 1.211 78 K HN 0.652 nan 8.250 nan 0.000 0.470 79 V N 2.058 121.986 119.914 0.023 0.000 2.752 79 V HA 0.079 4.199 4.120 0.000 0.000 0.302 79 V C -0.714 175.450 176.094 0.116 0.000 1.133 79 V CA -0.763 61.565 62.300 0.048 0.000 0.919 79 V CB 1.906 33.738 31.823 0.014 0.000 1.026 79 V HN 0.359 nan 8.190 nan 0.000 0.429 80 Q N 3.983 123.854 119.800 0.119 0.000 3.025 80 Q HA 0.153 4.493 4.340 0.000 0.000 0.251 80 Q C -0.704 175.410 176.000 0.191 0.000 1.348 80 Q CA 0.584 56.471 55.803 0.141 0.000 0.906 80 Q CB -0.777 28.018 28.738 0.094 0.000 1.764 80 Q HN 0.696 nan 8.270 nan 0.000 0.535 81 Y N 0.925 121.275 120.300 0.084 0.000 2.327 81 Y HA 0.547 5.097 4.550 0.000 0.000 0.325 81 Y C -1.164 174.824 175.900 0.146 0.000 0.999 81 Y CA -1.056 57.089 58.100 0.074 0.000 1.195 81 Y CB 1.185 39.657 38.460 0.021 0.000 1.132 81 Y HN 0.324 nan 8.280 nan 0.000 0.455 82 R N 5.611 125.862 120.500 -0.414 0.000 2.533 82 R HA 0.573 4.913 4.340 0.000 0.000 0.288 82 R C -1.344 174.724 176.300 -0.386 0.000 1.039 82 R CA -1.107 54.804 56.100 -0.316 0.000 0.909 82 R CB 1.815 32.081 30.300 -0.056 0.000 1.195 82 R HN 0.512 nan 8.270 nan 0.000 0.438 83 R N 2.054 122.338 120.500 -0.360 0.000 2.561 83 R HA 0.342 4.682 4.340 0.000 0.000 0.297 83 R C -0.792 175.452 176.300 -0.094 0.000 0.969 83 R CA -0.836 55.137 56.100 -0.212 0.000 0.879 83 R CB 2.136 32.317 30.300 -0.198 0.000 1.178 83 R HN 0.491 nan 8.270 nan 0.000 0.445 84 K N 2.441 122.807 120.400 -0.058 0.000 2.579 84 K HA 0.242 4.562 4.320 0.000 0.000 0.225 84 K C -0.949 175.647 176.600 -0.006 0.000 0.992 84 K CA -0.301 55.969 56.287 -0.028 0.000 1.018 84 K CB 0.839 33.319 32.500 -0.032 0.000 1.249 84 K HN 0.351 nan 8.250 nan 0.000 0.489 85 K N 1.922 122.328 120.400 0.009 0.000 2.265 85 K HA 0.383 4.703 4.320 0.000 0.000 0.267 85 K C -0.414 176.217 176.600 0.051 0.000 0.994 85 K CA -0.599 55.706 56.287 0.029 0.000 0.860 85 K CB 1.529 34.047 32.500 0.031 0.000 1.099 85 K HN 0.647 nan 8.250 nan 0.000 0.448 86 G N 2.384 111.220 108.800 0.060 0.000 2.356 86 G HA2 0.301 4.261 3.960 0.000 0.000 0.298 86 G HA3 0.301 4.261 3.960 0.000 0.000 0.298 86 G C -1.447 173.533 174.900 0.134 0.000 1.145 86 G CA -0.090 45.055 45.100 0.075 0.000 0.850 86 G HN 0.736 nan 8.290 nan 0.000 0.487 87 H N 0.597 119.678 119.070 0.018 0.000 2.974 87 H HA 0.677 5.233 4.556 0.000 0.000 0.366 87 H C -0.647 174.697 175.328 0.028 0.000 1.155 87 H CA -0.918 55.144 56.048 0.023 0.000 1.186 87 H CB 1.497 31.274 29.762 0.024 0.000 1.799 87 H HN 0.695 nan 8.280 nan 0.000 0.541 88 R N 2.488 122.672 120.500 -0.527 0.000 2.604 88 R HA 0.451 4.791 4.340 0.000 0.000 0.281 88 R C -1.515 174.559 176.300 -0.377 0.000 1.020 88 R CA -1.122 54.804 56.100 -0.291 0.000 0.899 88 R CB 1.202 31.429 30.300 -0.121 0.000 1.205 88 R HN 0.438 nan 8.270 nan 0.000 0.450 89 Q N 3.061 122.790 119.800 -0.117 0.000 2.241 89 Q HA 0.553 4.893 4.340 0.000 0.000 0.254 89 Q C -2.223 173.817 176.000 0.067 0.000 0.917 89 Q CA -2.015 53.784 55.803 -0.006 0.000 0.919 89 Q CB 1.589 30.393 28.738 0.109 0.000 1.237 89 Q HN 0.603 nan 8.270 nan 0.000 0.434 90 P HA 0.328 nan 4.420 nan 0.000 0.281 90 P C -1.611 175.762 177.300 0.121 0.000 1.264 90 P CA -0.276 62.833 63.100 0.015 0.000 0.824 90 P CB 0.888 32.579 31.700 -0.014 0.000 1.092 91 Y N -3.039 117.271 120.300 0.017 0.000 2.764 91 Y HA 0.732 5.282 4.550 0.000 0.000 0.331 91 Y C -1.122 174.725 175.900 -0.089 0.000 1.280 91 Y CA -1.067 57.023 58.100 -0.017 0.000 1.065 91 Y CB 0.391 38.840 38.460 -0.019 0.000 1.319 91 Y HN 0.506 nan 8.280 nan 0.000 0.453 92 T N -1.911 112.717 114.554 0.123 0.000 2.893 92 T HA 0.483 4.833 4.350 0.000 0.000 0.291 92 T C -0.856 173.918 174.700 0.124 0.000 1.028 92 T CA -0.970 61.076 62.100 -0.091 0.000 0.995 92 T CB 1.927 70.610 68.868 -0.307 0.000 1.051 92 T HN 0.691 nan 8.240 nan 0.000 0.470 93 E N 2.034 122.280 120.200 0.077 0.000 2.232 93 E HA 0.223 4.573 4.350 0.000 0.000 0.296 93 E C -0.215 176.399 176.600 0.023 0.000 1.372 93 E CA -0.305 56.146 56.400 0.086 0.000 1.527 93 E CB -0.211 29.551 29.700 0.104 0.000 1.424 93 E HN 0.507 nan 8.360 nan 0.000 0.485 94 L N 2.426 123.656 121.223 0.012 0.000 2.774 94 L HA -0.021 4.319 4.340 0.000 0.000 0.279 94 L C 0.307 177.181 176.870 0.007 0.000 1.137 94 L CA 0.174 55.019 54.840 0.008 0.000 1.021 94 L CB -0.308 41.765 42.059 0.023 0.000 1.366 94 L HN 0.386 nan 8.230 nan 0.000 0.471 95 L N 5.342 126.568 121.223 0.006 0.000 2.342 95 L HA 0.243 4.583 4.340 0.000 0.000 0.285 95 L C 0.450 177.322 176.870 0.003 0.000 1.095 95 L CA -0.593 54.248 54.840 0.002 0.000 0.843 95 L CB 0.224 42.285 42.059 0.003 0.000 1.201 95 L HN 0.383 nan 8.230 nan 0.000 0.445 96 I N 5.640 126.210 120.570 0.001 0.000 2.775 96 I HA -0.058 4.112 4.170 0.000 0.000 0.290 96 I C 0.792 176.908 176.117 -0.003 0.000 1.203 96 I CA 0.606 61.907 61.300 0.003 0.000 1.433 96 I CB 0.407 38.407 38.000 -0.001 0.000 1.354 96 I HN 0.762 nan 8.210 nan 0.000 0.579 97 K N 3.809 124.209 120.400 -0.000 0.000 2.847 97 K HA 0.208 4.528 4.320 0.000 0.000 0.251 97 K C -0.100 176.497 176.600 -0.005 0.000 1.299 97 K CA -0.022 56.264 56.287 -0.003 0.000 0.926 97 K CB -0.181 32.320 32.500 0.001 0.000 1.824 97 K HN 0.409 nan 8.250 nan 0.000 0.388 98 E N 2.338 122.538 120.200 -0.001 0.000 2.227 98 E HA 0.175 4.525 4.350 0.000 0.000 0.282 98 E C -0.111 176.489 176.600 -0.000 0.000 1.015 98 E CA -0.128 56.271 56.400 -0.002 0.000 0.823 98 E CB 0.674 30.375 29.700 0.001 0.000 1.081 98 E HN 0.277 nan 8.360 nan 0.000 0.396 99 I N 2.117 122.685 120.570 -0.004 0.000 3.158 99 I HA 0.283 4.453 4.170 0.000 0.000 0.344 99 I C -0.574 175.543 176.117 0.001 0.000 1.459 99 I CA -0.663 60.637 61.300 -0.001 0.000 0.956 99 I CB -0.290 37.704 38.000 -0.010 0.000 1.793 99 I HN 0.359 nan 8.210 nan 0.000 0.522 100 R N 0.874 121.375 120.500 0.003 0.000 2.242 100 R HA 0.637 4.977 4.340 0.000 0.000 0.334 100 R C 0.317 176.621 176.300 0.006 0.000 1.071 100 R CA -0.209 55.893 56.100 0.004 0.000 0.922 100 R CB 0.431 30.732 30.300 0.003 0.000 1.023 100 R HN 0.336 nan 8.270 nan 0.000 0.458 101 G N 0.000 108.805 108.800 0.008 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 45.106 45.100 0.010 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925