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 2xg0_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 0.000 176.487 176.300 0.311 0.000 1.140 1 M CA 0.000 55.388 55.300 0.146 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 F N -0.349 119.609 119.950 0.013 0.000 1.971 2 F HA 0.591 5.118 4.527 -0.000 0.000 0.229 2 F C -0.767 175.047 175.800 0.022 0.000 1.299 2 F CA 1.347 59.357 58.000 0.017 0.000 1.133 2 F CB -0.439 38.570 39.000 0.015 0.000 2.134 2 F HN 0.682 nan 8.300 nan 0.000 0.102 3 A N 1.155 124.125 122.820 0.249 0.000 2.434 3 A HA -0.037 4.283 4.320 -0.000 0.000 0.686 3 A C -0.904 176.667 177.584 -0.022 0.000 0.138 3 A CA 0.532 52.631 52.037 0.103 0.000 0.027 3 A CB -1.732 17.308 19.000 0.067 0.000 3.972 3 A HN 0.653 nan 8.150 nan 0.000 0.548 4 I N 3.497 124.083 120.570 0.026 0.000 2.555 4 I HA 0.354 4.524 4.170 -0.000 0.000 0.275 4 I C 0.487 176.631 176.117 0.044 0.000 1.082 4 I CA -0.560 60.743 61.300 0.005 0.000 1.167 4 I CB 1.241 39.252 38.000 0.019 0.000 1.312 4 I HN 0.825 nan 8.210 nan 0.000 0.493 5 V N 6.092 126.039 119.914 0.056 0.000 2.834 5 V HA 0.349 4.469 4.120 -0.000 0.000 0.301 5 V C -0.130 176.039 176.094 0.125 0.000 1.066 5 V CA -0.067 62.274 62.300 0.069 0.000 1.052 5 V CB 1.675 33.522 31.823 0.040 0.000 1.021 5 V HN 0.696 nan 8.190 nan 0.000 0.480 6 K N 3.338 123.799 120.400 0.103 0.000 2.323 6 K HA 0.613 4.933 4.320 -0.000 0.000 0.259 6 K C -1.020 175.650 176.600 0.117 0.000 0.947 6 K CA -0.331 56.033 56.287 0.130 0.000 0.819 6 K CB 1.618 34.166 32.500 0.079 0.000 1.109 6 K HN 0.949 nan 8.250 nan 0.000 0.429 7 T N 1.319 115.979 114.554 0.178 0.000 3.012 7 T HA 0.422 4.772 4.350 -0.000 0.000 0.330 7 T C 0.198 174.993 174.700 0.158 0.000 1.321 7 T CA 0.535 62.700 62.100 0.108 0.000 1.067 7 T CB 1.097 69.963 68.868 -0.003 0.000 1.235 7 T HN 0.830 nan 8.240 nan 0.000 0.479 8 G N 1.689 110.548 108.800 0.098 0.000 2.203 8 G HA2 0.066 4.026 3.960 -0.000 0.000 0.263 8 G HA3 0.066 4.026 3.960 -0.000 0.000 0.263 8 G C 1.374 176.340 174.900 0.109 0.000 1.012 8 G CA 1.293 46.454 45.100 0.102 0.000 0.749 8 G HN 2.306 nan 8.290 nan 0.000 0.512 9 G N -1.975 106.884 108.800 0.098 0.000 2.194 9 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.236 9 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.236 9 G C 0.259 175.197 174.900 0.064 0.000 0.987 9 G CA 1.104 46.246 45.100 0.070 0.000 0.635 9 G HN 1.083 nan 8.290 nan 0.000 0.520 10 K N -0.278 120.196 120.400 0.122 0.000 2.352 10 K HA 0.720 5.040 4.320 -0.000 0.000 0.240 10 K C -0.359 176.289 176.600 0.079 0.000 1.017 10 K CA -0.792 55.504 56.287 0.015 0.000 0.851 10 K CB 1.447 33.853 32.500 -0.158 0.000 1.261 10 K HN 0.217 nan 8.250 nan 0.000 0.451 11 Q N 0.965 120.672 119.800 -0.154 0.000 2.340 11 Q HA 0.433 4.773 4.340 -0.000 0.000 0.268 11 Q C -1.507 174.404 176.000 -0.149 0.000 1.031 11 Q CA -0.836 54.968 55.803 0.002 0.000 0.804 11 Q CB 1.537 30.262 28.738 -0.021 0.000 1.286 11 Q HN 0.386 nan 8.270 nan 0.000 0.448 12 Y N -0.246 120.036 120.300 -0.030 0.000 2.477 12 Y HA 0.409 4.959 4.550 0.000 0.000 0.347 12 Y C -0.341 175.509 175.900 -0.083 0.000 0.981 12 Y CA -1.219 56.852 58.100 -0.048 0.000 1.033 12 Y CB 1.498 39.938 38.460 -0.034 0.000 1.245 12 Y HN 0.476 nan 8.280 nan 0.000 0.455 13 R N 2.772 123.286 120.500 0.023 0.000 2.242 13 R HA 0.566 4.906 4.340 -0.000 0.000 0.334 13 R C -0.948 175.293 176.300 -0.098 0.000 1.071 13 R CA -0.385 55.633 56.100 -0.137 0.000 0.922 13 R CB 0.072 30.223 30.300 -0.247 0.000 1.023 13 R HN 0.650 nan 8.270 nan 0.000 0.458 14 V N 0.548 120.402 119.914 -0.101 0.000 2.966 14 V HA 0.636 4.756 4.120 -0.000 0.000 0.317 14 V C -0.194 175.862 176.094 -0.062 0.000 1.070 14 V CA -0.754 61.510 62.300 -0.060 0.000 1.008 14 V CB 1.935 33.739 31.823 -0.032 0.000 1.070 14 V HN 0.689 nan 8.190 nan 0.000 0.457 15 E N 1.387 121.570 120.200 -0.028 0.000 2.437 15 E HA 0.490 4.840 4.350 -0.000 0.000 0.253 15 E C -2.109 174.495 176.600 0.006 0.000 0.905 15 E CA -1.435 54.964 56.400 -0.002 0.000 0.871 15 E CB 1.273 30.973 29.700 0.000 0.000 1.649 15 E HN 0.545 nan 8.360 nan 0.000 0.422 16 P HA -0.093 nan 4.420 nan 0.000 0.208 16 P C 0.330 177.631 177.300 0.002 0.000 1.189 16 P CA 1.242 64.349 63.100 0.011 0.000 0.931 16 P CB 0.089 31.798 31.700 0.015 0.000 0.783 17 G N -0.727 108.073 108.800 0.001 0.000 2.590 17 G HA2 0.562 4.522 3.960 -0.000 0.000 0.310 17 G HA3 0.562 4.522 3.960 -0.000 0.000 0.310 17 G C -0.391 174.506 174.900 -0.005 0.000 1.347 17 G CA -0.360 44.737 45.100 -0.005 0.000 0.963 17 G HN 0.311 nan 8.290 nan 0.000 0.494 18 L N 0.219 121.436 121.223 -0.010 0.000 1.798 18 L HA 0.692 5.032 4.340 -0.000 0.000 0.151 18 L C -0.313 176.550 176.870 -0.012 0.000 1.705 18 L CA -0.399 54.436 54.840 -0.008 0.000 1.031 18 L CB -1.206 40.850 42.059 -0.005 0.000 1.661 18 L HN 0.918 nan 8.230 nan 0.000 0.400 19 K N -0.536 119.854 120.400 -0.016 0.000 5.248 19 K HA 0.027 4.347 4.320 -0.000 0.000 0.573 19 K C -0.985 175.613 176.600 -0.003 0.000 2.577 19 K CA 1.260 57.531 56.287 -0.026 0.000 2.028 19 K CB -0.515 31.955 32.500 -0.051 0.000 2.551 19 K HN 0.633 nan 8.250 nan 0.000 0.155 20 L N 1.994 123.217 121.223 0.000 0.000 2.777 20 L HA 0.641 4.981 4.340 -0.000 0.000 0.241 20 L C 0.495 177.398 176.870 0.054 0.000 1.854 20 L CA -0.208 54.654 54.840 0.036 0.000 2.070 20 L CB -0.126 41.968 42.059 0.058 0.000 2.441 20 L HN 0.702 nan 8.230 nan 0.000 0.587 21 R N -0.511 120.046 120.500 0.095 0.000 2.577 21 R HA 0.499 4.839 4.340 -0.000 0.000 0.269 21 R C -0.160 176.184 176.300 0.073 0.000 1.084 21 R CA -0.067 56.146 56.100 0.188 0.000 1.163 21 R CB 0.612 31.010 30.300 0.163 0.000 1.100 21 R HN 0.467 nan 8.270 nan 0.000 0.547 22 V N -3.296 116.659 119.914 0.068 0.000 3.440 22 V HA 0.246 4.366 4.120 -0.000 0.000 0.301 22 V C -0.609 175.516 176.094 0.050 0.000 1.555 22 V CA -0.552 61.718 62.300 -0.050 0.000 1.095 22 V CB -0.092 31.589 31.823 -0.237 0.000 0.936 22 V HN 0.838 nan 8.190 nan 0.000 0.452 23 E N 1.136 121.408 120.200 0.119 0.000 6.122 23 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 23 E C 0.006 176.659 176.600 0.088 0.000 1.091 23 E CA 0.689 57.158 56.400 0.115 0.000 1.400 23 E CB -0.670 29.092 29.700 0.104 0.000 0.966 23 E HN 0.886 nan 8.360 nan 0.000 0.345 24 K N 1.870 122.329 120.400 0.099 0.000 2.390 24 K HA -0.182 4.138 4.320 -0.000 0.000 0.243 24 K C -0.498 176.121 176.600 0.031 0.000 1.048 24 K CA 0.951 57.266 56.287 0.048 0.000 1.130 24 K CB 0.104 32.581 32.500 -0.037 0.000 0.719 24 K HN 0.378 nan 8.250 nan 0.000 0.467 25 L N 3.006 124.283 121.223 0.090 0.000 2.286 25 L HA 0.228 4.568 4.340 -0.000 0.000 0.265 25 L C 1.082 177.975 176.870 0.039 0.000 1.012 25 L CA -0.796 54.087 54.840 0.071 0.000 0.818 25 L CB 1.283 43.397 42.059 0.092 0.000 1.337 25 L HN 0.718 nan 8.230 nan 0.000 0.438 26 D N 0.568 120.982 120.400 0.024 0.000 2.234 26 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 26 D C 0.831 177.166 176.300 0.058 0.000 0.962 26 D CA 0.511 54.517 54.000 0.010 0.000 0.855 26 D CB 0.276 41.077 40.800 0.003 0.000 0.951 26 D HN 0.569 nan 8.370 nan 0.000 0.500 27 A N 0.933 123.801 122.820 0.080 0.000 2.603 27 A HA -0.040 4.280 4.320 -0.000 0.000 0.235 27 A C 0.573 178.223 177.584 0.111 0.000 1.035 27 A CA 0.254 52.333 52.037 0.070 0.000 0.755 27 A CB 0.095 19.116 19.000 0.036 0.000 0.954 27 A HN 0.187 nan 8.150 nan 0.000 0.511 28 E N 2.565 122.795 120.200 0.049 0.000 2.392 28 E HA 0.126 4.476 4.350 -0.000 0.000 0.256 28 E C -1.325 175.270 176.600 -0.009 0.000 1.145 28 E CA -1.912 54.512 56.400 0.040 0.000 0.929 28 E CB -0.302 29.407 29.700 0.014 0.000 0.998 28 E HN 0.405 nan 8.360 nan 0.000 0.442 29 P HA -0.214 nan 4.420 nan 0.000 0.216 29 P C 0.849 178.093 177.300 -0.094 0.000 1.151 29 P CA 2.340 65.397 63.100 -0.072 0.000 0.953 29 P CB 0.155 31.835 31.700 -0.033 0.000 0.789 30 G N -2.603 106.163 108.800 -0.057 0.000 3.393 30 G HA2 0.428 4.388 3.960 -0.000 0.000 0.255 30 G HA3 0.428 4.388 3.960 -0.000 0.000 0.255 30 G C 0.522 175.396 174.900 -0.044 0.000 1.097 30 G CA 0.420 45.487 45.100 -0.054 0.000 0.780 30 G HN 0.477 nan 8.290 nan 0.000 0.540 31 A N 0.036 122.832 122.820 -0.040 0.000 2.297 31 A HA 0.613 4.933 4.320 -0.000 0.000 0.279 31 A C 0.466 178.031 177.584 -0.032 0.000 1.219 31 A CA 0.545 52.565 52.037 -0.028 0.000 0.827 31 A CB 0.136 19.126 19.000 -0.017 0.000 1.129 31 A HN 0.227 nan 8.150 nan 0.000 0.511 32 T N -1.004 113.536 114.554 -0.023 0.000 2.933 32 T HA 0.562 4.912 4.350 -0.000 0.000 0.305 32 T C -1.028 173.662 174.700 -0.017 0.000 1.092 32 T CA 0.210 62.296 62.100 -0.023 0.000 1.008 32 T CB 1.412 70.269 68.868 -0.018 0.000 1.102 32 T HN 1.629 nan 8.240 nan 0.000 0.469 33 V N 0.491 120.393 119.914 -0.019 0.000 2.851 33 V HA 0.757 4.877 4.120 -0.000 0.000 0.307 33 V C -0.785 175.300 176.094 -0.014 0.000 1.129 33 V CA -1.302 60.989 62.300 -0.014 0.000 0.932 33 V CB 1.993 33.807 31.823 -0.014 0.000 1.024 33 V HN 0.980 nan 8.190 nan 0.000 0.426 34 E N 5.054 125.249 120.200 -0.008 0.000 2.081 34 E HA 0.405 4.755 4.350 -0.000 0.000 0.281 34 E C -0.603 175.994 176.600 -0.004 0.000 0.986 34 E CA -0.930 55.467 56.400 -0.006 0.000 0.796 34 E CB 1.563 31.262 29.700 -0.001 0.000 1.085 34 E HN 0.564 nan 8.360 nan 0.000 0.398 35 L N 5.997 127.215 121.223 -0.008 0.000 2.891 35 L HA -0.056 4.284 4.340 -0.000 0.000 0.290 35 L C -1.095 175.779 176.870 0.006 0.000 1.093 35 L CA -0.612 54.224 54.840 -0.006 0.000 1.108 35 L CB -0.874 41.178 42.059 -0.011 0.000 1.488 35 L HN 0.646 nan 8.230 nan 0.000 0.447 36 P HA -0.151 nan 4.420 nan 0.000 0.228 36 P C 0.218 177.528 177.300 0.018 0.000 1.143 36 P CA 0.846 63.953 63.100 0.012 0.000 0.771 36 P CB 0.153 31.860 31.700 0.012 0.000 0.764 37 V N -0.503 119.424 119.914 0.021 0.000 3.040 37 V HA 0.630 4.750 4.120 -0.000 0.000 0.312 37 V C -0.196 175.917 176.094 0.031 0.000 1.115 37 V CA -0.977 61.340 62.300 0.029 0.000 0.998 37 V CB 2.794 34.639 31.823 0.037 0.000 1.042 37 V HN -0.081 nan 8.190 nan 0.000 0.433 38 L N 3.378 124.622 121.223 0.035 0.000 2.765 38 L HA 0.536 4.876 4.340 -0.000 0.000 0.254 38 L C -2.352 174.545 176.870 0.044 0.000 0.939 38 L CA -0.443 54.421 54.840 0.041 0.000 0.949 38 L CB 1.948 44.030 42.059 0.037 0.000 1.521 38 L HN 0.486 nan 8.230 nan 0.000 0.434 39 L N 6.068 127.324 121.223 0.055 0.000 2.505 39 L HA 0.698 5.038 4.340 -0.000 0.000 0.266 39 L C -0.349 176.574 176.870 0.089 0.000 0.954 39 L CA -0.618 54.258 54.840 0.060 0.000 0.852 39 L CB 1.492 43.583 42.059 0.052 0.000 1.282 39 L HN 0.657 nan 8.230 nan 0.000 0.403 40 L N 1.337 122.617 121.223 0.095 0.000 0.593 40 L HA 0.046 4.386 4.340 -0.000 0.000 0.356 40 L C 0.166 177.141 176.870 0.175 0.000 0.958 40 L CA 0.649 55.573 54.840 0.141 0.000 1.223 40 L CB -1.281 40.911 42.059 0.222 0.000 0.039 40 L HN 0.956 nan 8.230 nan 0.000 0.092 41 G N -1.425 107.493 108.800 0.197 0.000 2.576 41 G HA2 0.562 4.522 3.960 -0.000 0.000 0.290 41 G HA3 0.562 4.522 3.960 -0.000 0.000 0.290 41 G C 0.508 175.383 174.900 -0.041 0.000 1.442 41 G CA 0.158 45.365 45.100 0.179 0.000 0.792 41 G HN 1.211 nan 8.290 nan 0.000 0.491 42 G N -0.711 108.049 108.800 -0.067 0.000 2.535 42 G HA2 0.150 4.110 3.960 -0.000 0.000 0.218 42 G HA3 0.150 4.110 3.960 -0.000 0.000 0.218 42 G C 0.338 175.040 174.900 -0.331 0.000 1.122 42 G CA 0.783 45.623 45.100 -0.435 0.000 0.769 42 G HN 0.413 nan 8.290 nan 0.000 0.549 43 E N 0.579 120.672 120.200 -0.179 0.000 3.659 43 E HA 0.218 4.568 4.350 -0.000 0.000 0.217 43 E C -0.032 176.509 176.600 -0.098 0.000 1.141 43 E CA -0.567 55.760 56.400 -0.122 0.000 1.340 43 E CB 0.065 29.727 29.700 -0.064 0.000 1.295 43 E HN 0.326 nan 8.360 nan 0.000 0.434 44 K N 0.191 120.511 120.400 -0.133 0.000 3.490 44 K HA -0.210 4.110 4.320 -0.000 0.000 0.273 44 K C 0.762 177.341 176.600 -0.034 0.000 0.916 44 K CA 0.682 56.922 56.287 -0.079 0.000 0.718 44 K CB -1.527 30.936 32.500 -0.062 0.000 1.477 44 K HN 0.242 nan 8.250 nan 0.000 0.452 45 T N -0.268 114.276 114.554 -0.016 0.000 2.643 45 T HA -0.089 4.261 4.350 -0.000 0.000 0.264 45 T C 1.154 175.865 174.700 0.018 0.000 1.045 45 T CA 0.927 63.034 62.100 0.011 0.000 1.155 45 T CB -0.084 68.806 68.868 0.038 0.000 0.863 45 T HN 0.543 nan 8.240 nan 0.000 0.420 46 V N 1.569 121.503 119.914 0.033 0.000 3.745 46 V HA -0.171 3.949 4.120 -0.000 0.000 0.533 46 V C 0.048 176.160 176.094 0.031 0.000 0.682 46 V CA -0.045 62.276 62.300 0.035 0.000 2.094 46 V CB -0.449 31.387 31.823 0.022 0.000 2.496 46 V HN 0.636 nan 8.190 nan 0.000 0.518 47 V N 4.821 124.754 119.914 0.032 0.000 2.607 47 V HA 0.863 4.983 4.120 -0.000 0.000 0.289 47 V C 1.323 177.429 176.094 0.020 0.000 1.053 47 V CA 0.669 62.986 62.300 0.027 0.000 0.996 47 V CB 1.218 33.058 31.823 0.028 0.000 0.995 47 V HN 1.884 nan 8.190 nan 0.000 0.476 48 G N 3.196 112.006 108.800 0.017 0.000 2.551 48 G HA2 0.370 4.330 3.960 -0.000 0.000 0.216 48 G HA3 0.370 4.330 3.960 -0.000 0.000 0.216 48 G C 0.605 175.513 174.900 0.013 0.000 1.137 48 G CA 0.916 46.024 45.100 0.013 0.000 0.798 48 G HN 1.404 nan 8.290 nan 0.000 0.536 49 T N -5.091 109.472 114.554 0.015 0.000 2.693 49 T HA 0.527 4.877 4.350 -0.000 0.000 0.304 49 T C -2.728 171.982 174.700 0.017 0.000 1.471 49 T CA -0.787 61.321 62.100 0.014 0.000 0.993 49 T CB 1.525 70.400 68.868 0.012 0.000 1.554 49 T HN -0.136 nan 8.240 nan 0.000 0.496 50 P HA -0.244 nan 4.420 nan 0.000 0.255 50 P C 0.267 177.581 177.300 0.022 0.000 0.840 50 P CA 0.790 63.901 63.100 0.019 0.000 1.096 50 P CB -0.503 31.207 31.700 0.016 0.000 0.790 51 V N -0.688 119.239 119.914 0.022 0.000 2.775 51 V HA 0.082 4.202 4.120 -0.000 0.000 0.299 51 V C 0.787 176.895 176.094 0.024 0.000 1.062 51 V CA -0.412 61.903 62.300 0.025 0.000 1.063 51 V CB 1.209 33.046 31.823 0.023 0.000 0.994 51 V HN 0.274 nan 8.190 nan 0.000 0.483 52 V N 5.459 125.390 119.914 0.028 0.000 2.458 52 V HA 0.021 4.141 4.120 -0.000 0.000 0.287 52 V C 1.554 177.661 176.094 0.022 0.000 1.009 52 V CA 0.432 62.748 62.300 0.027 0.000 1.091 52 V CB -0.270 31.573 31.823 0.033 0.000 0.960 52 V HN 1.053 nan 8.190 nan 0.000 0.476 53 E N 4.792 125.003 120.200 0.018 0.000 2.504 53 E HA -0.313 4.037 4.350 -0.000 0.000 0.252 53 E C 1.342 177.951 176.600 0.015 0.000 1.018 53 E CA 2.074 58.483 56.400 0.015 0.000 1.151 53 E CB -0.390 29.318 29.700 0.013 0.000 1.081 53 E HN 0.944 nan 8.360 nan 0.000 0.509 54 G N -0.611 108.197 108.800 0.015 0.000 3.839 54 G HA2 0.507 4.467 3.960 -0.000 0.000 0.286 54 G HA3 0.507 4.467 3.960 -0.000 0.000 0.286 54 G C -0.141 174.768 174.900 0.016 0.000 1.005 54 G CA 0.274 45.382 45.100 0.014 0.000 0.824 54 G HN 0.437 nan 8.290 nan 0.000 0.489 55 A N 0.660 123.491 122.820 0.019 0.000 2.296 55 A HA 0.836 5.156 4.320 -0.000 0.000 0.264 55 A C 0.518 178.115 177.584 0.022 0.000 1.097 55 A CA 0.376 52.426 52.037 0.022 0.000 0.811 55 A CB 0.618 19.635 19.000 0.029 0.000 1.072 55 A HN 1.443 nan 8.150 nan 0.000 0.495 56 S N -1.407 114.306 115.700 0.022 0.000 2.606 56 S HA 0.414 4.884 4.470 -0.000 0.000 0.290 56 S C -1.103 173.507 174.600 0.017 0.000 1.103 56 S CA -0.106 58.105 58.200 0.019 0.000 0.870 56 S CB 0.436 63.645 63.200 0.014 0.000 1.077 56 S HN 2.106 nan 8.310 nan 0.000 0.448 57 V N 2.425 122.347 119.914 0.014 0.000 2.483 57 V HA 0.863 4.983 4.120 -0.000 0.000 0.295 57 V C -0.863 175.231 176.094 -0.001 0.000 1.035 57 V CA -0.416 61.889 62.300 0.008 0.000 0.896 57 V CB 1.425 33.252 31.823 0.008 0.000 0.986 57 V HN 0.985 nan 8.190 nan 0.000 0.447 58 V N 6.581 126.493 119.914 -0.003 0.000 2.417 58 V HA 0.888 5.008 4.120 -0.000 0.000 0.291 58 V C 0.415 176.499 176.094 -0.017 0.000 1.024 58 V CA 0.106 62.400 62.300 -0.009 0.000 0.861 58 V CB 1.092 32.911 31.823 -0.006 0.000 0.985 58 V HN 1.248 nan 8.190 nan 0.000 0.436 59 A N 3.565 126.370 122.820 -0.025 0.000 2.413 59 A HA 0.802 5.122 4.320 -0.000 0.000 0.307 59 A C -0.613 176.948 177.584 -0.038 0.000 1.087 59 A CA -0.681 51.336 52.037 -0.034 0.000 0.750 59 A CB 1.556 20.527 19.000 -0.047 0.000 1.296 59 A HN 0.811 nan 8.150 nan 0.000 0.423 60 E N 1.051 121.226 120.200 -0.042 0.000 2.156 60 E HA 0.454 4.804 4.350 -0.000 0.000 0.279 60 E C -0.515 176.044 176.600 -0.068 0.000 0.965 60 E CA -0.685 55.687 56.400 -0.048 0.000 0.789 60 E CB 1.331 31.007 29.700 -0.040 0.000 1.098 60 E HN 0.735 nan 8.360 nan 0.000 0.397 61 V N 4.466 124.329 119.914 -0.086 0.000 2.439 61 V HA 0.108 4.228 4.120 -0.000 0.000 0.271 61 V C 0.944 176.947 176.094 -0.152 0.000 1.040 61 V CA -0.011 62.207 62.300 -0.136 0.000 1.002 61 V CB 0.430 32.149 31.823 -0.173 0.000 1.000 61 V HN 0.842 nan 8.190 nan 0.000 0.477 62 L N 4.777 125.912 121.223 -0.146 0.000 2.313 62 L HA 0.482 4.822 4.340 -0.000 0.000 0.214 62 L C 1.342 178.109 176.870 -0.171 0.000 1.119 62 L CA 0.998 55.763 54.840 -0.125 0.000 0.809 62 L CB -0.620 41.388 42.059 -0.085 0.000 0.933 62 L HN 1.077 nan 8.230 nan 0.000 0.449 63 G N -2.133 106.493 108.800 -0.290 0.000 2.359 63 G HA2 0.141 4.101 3.960 -0.000 0.000 0.293 63 G HA3 0.141 4.101 3.960 -0.000 0.000 0.293 63 G C -1.537 173.028 174.900 -0.558 0.000 1.300 63 G CA -0.870 44.009 45.100 -0.368 0.000 0.888 63 G HN -0.069 nan 8.290 nan 0.000 0.541 64 H N -0.917 118.023 119.070 -0.217 0.000 2.812 64 H HA 0.866 5.422 4.556 -0.000 0.000 0.355 64 H C 0.489 175.545 175.328 -0.453 0.000 1.207 64 H CA 0.232 56.077 56.048 -0.338 0.000 1.217 64 H CB 1.694 31.330 29.762 -0.210 0.000 1.874 64 H HN 1.443 nan 8.280 nan 0.000 0.581 65 G N -0.145 108.370 108.800 -0.476 0.000 2.428 65 G HA2 0.455 4.415 3.960 -0.000 0.000 0.304 65 G HA3 0.455 4.415 3.960 -0.000 0.000 0.304 65 G C -1.513 173.392 174.900 0.007 0.000 1.303 65 G CA -0.931 43.965 45.100 -0.339 0.000 0.825 65 G HN 0.390 nan 8.290 nan 0.000 0.484 66 R N -0.459 120.242 120.500 0.336 0.000 2.561 66 R HA 0.581 4.921 4.340 -0.000 0.000 0.297 66 R C 0.606 177.063 176.300 0.262 0.000 0.969 66 R CA -0.331 55.940 56.100 0.284 0.000 0.879 66 R CB 2.039 32.399 30.300 0.099 0.000 1.178 66 R HN 0.861 nan 8.270 nan 0.000 0.445 67 G N 1.742 110.613 108.800 0.118 0.000 2.732 67 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.244 67 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.244 67 G C -0.329 174.558 174.900 -0.023 0.000 1.226 67 G CA -0.238 44.824 45.100 -0.062 0.000 0.860 67 G HN 0.321 nan 8.290 nan 0.000 0.583 68 K N 0.359 120.733 120.400 -0.044 0.000 2.412 68 K HA 0.092 4.412 4.320 -0.000 0.000 0.281 68 K C 0.803 177.406 176.600 0.005 0.000 1.027 68 K CA -0.145 56.134 56.287 -0.014 0.000 0.989 68 K CB 0.509 32.997 32.500 -0.021 0.000 0.935 68 K HN 0.465 nan 8.250 nan 0.000 0.475 69 K N 3.845 124.252 120.400 0.011 0.000 2.561 69 K HA -0.013 4.307 4.320 -0.000 0.000 0.280 69 K C -0.541 176.083 176.600 0.040 0.000 0.975 69 K CA 0.473 56.775 56.287 0.024 0.000 1.024 69 K CB 0.233 32.745 32.500 0.019 0.000 0.883 69 K HN 0.612 nan 8.250 nan 0.000 0.496 70 I N 5.904 126.518 120.570 0.074 0.000 2.439 70 I HA 0.145 4.315 4.170 -0.000 0.000 0.285 70 I C -0.530 175.632 176.117 0.075 0.000 1.021 70 I CA -0.739 60.605 61.300 0.074 0.000 1.091 70 I CB 1.445 39.506 38.000 0.102 0.000 1.242 70 I HN 0.518 nan 8.210 nan 0.000 0.439 71 L N 7.279 128.529 121.223 0.045 0.000 2.385 71 L HA 0.269 4.609 4.340 -0.000 0.000 0.281 71 L C -0.381 176.510 176.870 0.034 0.000 1.106 71 L CA -0.410 54.454 54.840 0.040 0.000 0.856 71 L CB 0.896 42.970 42.059 0.026 0.000 1.186 71 L HN 0.304 nan 8.230 nan 0.000 0.453 72 V N 3.283 123.220 119.914 0.038 0.000 2.304 72 V HA 0.226 4.346 4.120 -0.000 0.000 0.269 72 V C 0.250 176.364 176.094 0.034 0.000 1.036 72 V CA -0.342 61.974 62.300 0.026 0.000 0.840 72 V CB 1.084 32.912 31.823 0.009 0.000 1.036 72 V HN 0.841 nan 8.190 nan 0.000 0.466 73 S N 4.562 120.286 115.700 0.040 0.000 2.473 73 S HA 0.759 5.229 4.470 -0.000 0.000 0.307 73 S C -0.778 173.878 174.600 0.093 0.000 1.094 73 S CA -1.004 57.230 58.200 0.055 0.000 1.070 73 S CB 1.947 65.177 63.200 0.049 0.000 1.019 73 S HN 0.575 nan 8.310 nan 0.000 0.480 74 K N 1.452 121.925 120.400 0.122 0.000 2.156 74 K HA 0.713 5.033 4.320 -0.000 0.000 0.250 74 K C -1.462 175.317 176.600 0.298 0.000 0.955 74 K CA -0.662 55.749 56.287 0.207 0.000 0.855 74 K CB 1.521 34.175 32.500 0.257 0.000 1.101 74 K HN 0.652 nan 8.250 nan 0.000 0.434 75 F N 1.240 121.290 119.950 0.167 0.000 2.604 75 F HA 0.387 4.914 4.527 -0.000 0.000 0.316 75 F C -1.706 174.193 175.800 0.164 0.000 1.136 75 F CA -0.623 57.478 58.000 0.168 0.000 0.989 75 F CB 1.509 40.557 39.000 0.079 0.000 1.258 75 F HN 0.252 nan 8.300 nan 0.000 0.451 76 K N 5.071 125.127 120.400 -0.573 0.000 2.463 76 K HA 0.762 5.082 4.320 -0.000 0.000 0.255 76 K C -0.678 175.425 176.600 -0.829 0.000 0.942 76 K CA -0.966 55.049 56.287 -0.454 0.000 0.814 76 K CB 2.053 34.385 32.500 -0.280 0.000 1.122 76 K HN 0.752 nan 8.250 nan 0.000 0.425 77 A N 2.234 124.795 122.820 -0.432 0.000 2.346 77 A HA 0.193 4.513 4.320 -0.000 0.000 0.252 77 A C -0.067 177.451 177.584 -0.111 0.000 1.089 77 A CA -0.047 51.885 52.037 -0.176 0.000 0.797 77 A CB -0.045 19.081 19.000 0.209 0.000 1.047 77 A HN 0.885 nan 8.150 nan 0.000 0.494 78 K N -1.358 119.022 120.400 -0.034 0.000 3.012 78 K HA -0.147 4.173 4.320 -0.000 0.000 0.259 78 K C 0.016 176.588 176.600 -0.047 0.000 0.989 78 K CA 0.830 57.105 56.287 -0.020 0.000 0.728 78 K CB -1.443 31.056 32.500 -0.001 0.000 1.260 78 K HN 0.858 nan 8.250 nan 0.000 0.480 79 V N -0.250 119.617 119.914 -0.077 0.000 3.869 79 V HA -0.030 4.090 4.120 -0.000 0.000 0.310 79 V C -0.434 175.638 176.094 -0.037 0.000 1.641 79 V CA 0.091 62.356 62.300 -0.058 0.000 1.269 79 V CB 0.419 32.193 31.823 -0.080 0.000 0.997 79 V HN 0.432 nan 8.190 nan 0.000 0.435 80 Q N -0.249 119.516 119.800 -0.059 0.000 2.461 80 Q HA -0.259 4.081 4.340 -0.000 0.000 0.273 80 Q C -0.376 175.612 176.000 -0.021 0.000 1.163 80 Q CA 1.364 57.145 55.803 -0.037 0.000 0.929 80 Q CB -2.210 26.523 28.738 -0.009 0.000 1.334 80 Q HN 0.848 nan 8.270 nan 0.000 0.499 81 Y N 0.365 120.540 120.300 -0.208 0.000 2.434 81 Y HA 0.496 5.046 4.550 -0.000 0.000 0.341 81 Y C -0.089 175.707 175.900 -0.174 0.000 0.965 81 Y CA -0.786 57.213 58.100 -0.169 0.000 1.205 81 Y CB 0.636 38.994 38.460 -0.170 0.000 1.121 81 Y HN -0.054 nan 8.280 nan 0.000 0.507 82 R N 4.795 125.082 120.500 -0.355 0.000 2.532 82 R HA 0.584 4.924 4.340 -0.000 0.000 0.297 82 R C -1.384 174.723 176.300 -0.322 0.000 0.984 82 R CA -0.836 55.150 56.100 -0.191 0.000 0.884 82 R CB 1.401 31.696 30.300 -0.008 0.000 1.182 82 R HN 0.486 nan 8.270 nan 0.000 0.442 83 R N 1.887 122.241 120.500 -0.243 0.000 2.538 83 R HA 0.369 4.709 4.340 -0.000 0.000 0.292 83 R C -1.026 175.242 176.300 -0.053 0.000 1.008 83 R CA -0.799 55.186 56.100 -0.191 0.000 0.896 83 R CB 2.172 32.323 30.300 -0.248 0.000 1.187 83 R HN 0.492 nan 8.270 nan 0.000 0.440 84 K N 2.712 123.091 120.400 -0.035 0.000 2.425 84 K HA 0.326 4.646 4.320 -0.000 0.000 0.259 84 K C -0.929 175.676 176.600 0.008 0.000 0.978 84 K CA -0.516 55.771 56.287 -0.001 0.000 0.883 84 K CB 1.139 33.640 32.500 0.001 0.000 1.110 84 K HN 0.308 nan 8.250 nan 0.000 0.436 85 K N 1.668 122.082 120.400 0.023 0.000 2.164 85 K HA 0.473 4.793 4.320 -0.000 0.000 0.258 85 K C -0.664 175.969 176.600 0.055 0.000 0.951 85 K CA -0.513 55.798 56.287 0.039 0.000 0.844 85 K CB 1.833 34.361 32.500 0.046 0.000 1.099 85 K HN 0.664 nan 8.250 nan 0.000 0.435 86 G N 2.122 110.960 108.800 0.062 0.000 2.370 86 G HA2 0.322 4.282 3.960 -0.000 0.000 0.317 86 G HA3 0.322 4.282 3.960 -0.000 0.000 0.317 86 G C -1.602 173.365 174.900 0.112 0.000 1.162 86 G CA -0.165 44.975 45.100 0.068 0.000 0.922 86 G HN 0.672 nan 8.290 nan 0.000 0.454 87 H N 1.455 120.532 119.070 0.012 0.000 2.600 87 H HA 0.665 5.221 4.556 0.000 0.000 0.357 87 H C -0.315 175.023 175.328 0.017 0.000 1.106 87 H CA -0.844 55.213 56.048 0.015 0.000 1.193 87 H CB 1.424 31.195 29.762 0.015 0.000 1.594 87 H HN 0.419 nan 8.280 nan 0.000 0.526 88 R N 4.007 124.223 120.500 -0.474 0.000 2.521 88 R HA 0.119 4.459 4.340 -0.000 0.000 0.295 88 R C -1.156 174.934 176.300 -0.350 0.000 1.183 88 R CA -0.995 54.953 56.100 -0.253 0.000 0.957 88 R CB 1.588 31.820 30.300 -0.115 0.000 1.171 88 R HN 0.499 nan 8.270 nan 0.000 0.494 89 Q N 4.703 124.402 119.800 -0.168 0.000 2.271 89 Q HA 0.136 4.476 4.340 -0.000 0.000 0.273 89 Q C -2.151 173.889 176.000 0.066 0.000 1.051 89 Q CA -1.484 54.311 55.803 -0.013 0.000 0.901 89 Q CB 0.724 29.546 28.738 0.141 0.000 1.174 89 Q HN 0.253 nan 8.270 nan 0.000 0.385 90 P HA 0.142 nan 4.420 nan 0.000 0.278 90 P C -1.462 175.997 177.300 0.266 0.000 1.238 90 P CA -0.190 63.004 63.100 0.157 0.000 0.794 90 P CB 0.508 32.229 31.700 0.035 0.000 0.955 91 Y N -1.667 118.656 120.300 0.039 0.000 2.644 91 Y HA 0.772 5.322 4.550 0.000 0.000 0.338 91 Y C -0.985 174.991 175.900 0.128 0.000 1.119 91 Y CA -1.562 56.576 58.100 0.064 0.000 1.060 91 Y CB 0.723 39.211 38.460 0.047 0.000 1.294 91 Y HN 0.393 nan 8.280 nan 0.000 0.472 92 T N 0.846 115.447 114.554 0.079 0.000 2.848 92 T HA 0.361 4.711 4.350 -0.000 0.000 0.285 92 T C -1.507 173.168 174.700 -0.042 0.000 0.995 92 T CA -0.551 61.550 62.100 0.001 0.000 0.970 92 T CB 1.002 69.971 68.868 0.168 0.000 0.976 92 T HN 0.834 nan 8.240 nan 0.000 0.441 93 E N 4.937 125.048 120.200 -0.148 0.000 2.115 93 E HA 0.495 4.845 4.350 -0.000 0.000 0.282 93 E C -0.539 176.007 176.600 -0.091 0.000 0.987 93 E CA -0.566 55.807 56.400 -0.045 0.000 0.797 93 E CB 0.659 30.349 29.700 -0.017 0.000 1.086 93 E HN 0.597 nan 8.360 nan 0.000 0.397 94 L N 4.105 125.288 121.223 -0.067 0.000 2.400 94 L HA 0.544 4.884 4.340 -0.000 0.000 0.264 94 L C -0.270 176.566 176.870 -0.058 0.000 1.061 94 L CA -1.060 53.733 54.840 -0.078 0.000 0.799 94 L CB 1.116 43.121 42.059 -0.089 0.000 1.240 94 L HN 0.518 nan 8.230 nan 0.000 0.461 95 L N 2.394 123.585 121.223 -0.055 0.000 2.471 95 L HA 0.396 4.736 4.340 -0.000 0.000 0.263 95 L C -0.702 176.145 176.870 -0.037 0.000 0.985 95 L CA -0.696 54.120 54.840 -0.040 0.000 0.868 95 L CB 1.234 43.272 42.059 -0.036 0.000 1.203 95 L HN 0.397 nan 8.230 nan 0.000 0.429 96 I N 4.880 125.429 120.570 -0.034 0.000 2.668 96 I HA -0.005 4.165 4.170 -0.000 0.000 0.285 96 I C 1.077 177.183 176.117 -0.018 0.000 1.168 96 I CA 0.399 61.683 61.300 -0.028 0.000 1.424 96 I CB 0.871 38.856 38.000 -0.025 0.000 1.377 96 I HN 0.700 nan 8.210 nan 0.000 0.560 97 K N 5.156 125.547 120.400 -0.016 0.000 2.172 97 K HA 0.115 4.435 4.320 -0.000 0.000 0.203 97 K C 0.347 176.945 176.600 -0.003 0.000 1.040 97 K CA 0.867 57.148 56.287 -0.010 0.000 0.974 97 K CB 0.444 32.937 32.500 -0.012 0.000 0.857 97 K HN 0.809 nan 8.250 nan 0.000 0.464 98 E N 0.564 120.763 120.200 -0.001 0.000 2.375 98 E HA 0.141 4.491 4.350 -0.000 0.000 0.280 98 E C 0.145 176.752 176.600 0.010 0.000 0.972 98 E CA -0.480 55.924 56.400 0.006 0.000 0.782 98 E CB 1.109 30.812 29.700 0.006 0.000 1.229 98 E HN -0.084 nan 8.360 nan 0.000 0.439 99 I N 0.187 120.769 120.570 0.019 0.000 3.812 99 I HA 0.169 4.339 4.170 -0.000 0.000 0.319 99 I C 0.420 176.553 176.117 0.027 0.000 1.353 99 I CA -0.574 60.743 61.300 0.027 0.000 1.170 99 I CB -1.704 36.323 38.000 0.045 0.000 1.057 99 I HN 0.545 nan 8.210 nan 0.000 0.411 100 R N 1.570 122.081 120.500 0.019 0.000 3.147 100 R HA 0.434 4.774 4.340 -0.000 0.000 0.230 100 R C 0.255 176.566 176.300 0.018 0.000 1.549 100 R CA 0.416 56.526 56.100 0.017 0.000 1.025 100 R CB -1.462 28.845 30.300 0.012 0.000 1.180 100 R HN 0.404 nan 8.270 nan 0.000 0.575 101 G N 0.000 108.814 108.800 0.023 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