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 2v49_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.788 176.600 0.314 0.000 0.988 11 K CA 0.000 56.400 56.287 0.188 0.000 0.838 11 K CB 0.000 32.584 32.500 0.140 0.000 1.064 12 F N 0.429 120.364 119.950 -0.025 0.000 3.181 12 F HA 0.473 5.000 4.527 -0.000 0.000 0.418 12 F C 0.315 176.094 175.800 -0.035 0.000 1.117 12 F CA -1.003 56.981 58.000 -0.026 0.000 1.255 12 F CB -0.095 38.889 39.000 -0.026 0.000 2.615 12 F HN 0.448 nan 8.300 nan 0.000 0.640 13 R N 0.741 121.140 120.500 -0.169 0.000 2.143 13 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 13 R C 1.699 177.787 176.300 -0.353 0.000 1.126 13 R CA 2.034 57.987 56.100 -0.244 0.000 0.927 13 R CB -1.366 28.864 30.300 -0.117 0.000 0.860 13 R HN 0.506 nan 8.270 nan 0.000 0.433 14 V N -2.360 117.420 119.914 -0.223 0.000 0.558 14 V HA -0.453 3.667 4.120 -0.000 0.000 0.092 14 V C 0.070 176.063 176.094 -0.168 0.000 2.022 14 V CA 2.279 64.466 62.300 -0.189 0.000 3.478 14 V CB -0.806 30.841 31.823 -0.294 0.000 0.770 14 V HN 0.620 nan 8.190 nan 0.000 0.801 15 R N -0.093 120.274 120.500 -0.221 0.000 3.118 15 R HA -0.257 4.083 4.340 -0.000 0.000 0.238 15 R C 0.590 176.812 176.300 -0.130 0.000 0.884 15 R CA 1.125 57.121 56.100 -0.173 0.000 0.601 15 R CB -2.775 27.447 30.300 -0.130 0.000 1.009 15 R HN 0.854 nan 8.270 nan 0.000 0.478 16 N N 0.931 119.542 118.700 -0.149 0.000 2.258 16 N HA -0.179 4.561 4.740 -0.000 0.000 0.187 16 N C 1.409 176.876 175.510 -0.073 0.000 1.012 16 N CA 1.748 54.746 53.050 -0.087 0.000 0.870 16 N CB 0.118 38.529 38.487 -0.128 0.000 0.977 16 N HN 0.676 nan 8.380 nan 0.000 0.434 17 R N 0.147 120.575 120.500 -0.120 0.000 1.419 17 R HA 0.026 4.366 4.340 -0.000 0.000 0.062 17 R C 0.859 177.119 176.300 -0.067 0.000 0.448 17 R CA 0.336 56.376 56.100 -0.100 0.000 2.080 17 R CB -0.463 29.758 30.300 -0.131 0.000 0.473 17 R HN -0.045 nan 8.270 nan 0.000 0.770 18 I N -1.198 119.333 120.570 -0.066 0.000 4.270 18 I HA -0.387 3.783 4.170 -0.000 0.000 0.084 18 I C 1.188 177.286 176.117 -0.032 0.000 0.554 18 I CA 2.389 63.659 61.300 -0.049 0.000 1.128 18 I CB -0.996 36.975 38.000 -0.049 0.000 1.004 18 I HN 0.768 nan 8.210 nan 0.000 0.177 19 K N 1.866 122.252 120.400 -0.023 0.000 3.120 19 K HA -0.040 4.280 4.320 -0.000 0.000 0.275 19 K C -0.331 176.267 176.600 -0.004 0.000 0.914 19 K CA 0.025 56.307 56.287 -0.008 0.000 1.125 19 K CB -0.075 32.427 32.500 0.003 0.000 1.053 19 K HN 0.078 nan 8.250 nan 0.000 0.450 20 R N 0.571 121.063 120.500 -0.014 0.000 2.242 20 R HA 0.082 4.422 4.340 -0.000 0.000 0.334 20 R C 0.253 176.549 176.300 -0.006 0.000 1.071 20 R CA 0.039 56.132 56.100 -0.012 0.000 0.922 20 R CB 0.880 31.165 30.300 -0.025 0.000 1.023 20 R HN 0.145 nan 8.270 nan 0.000 0.458 21 T N -0.793 113.763 114.554 0.003 0.000 3.154 21 T HA 0.057 4.407 4.350 -0.000 0.000 0.258 21 T C 1.282 175.987 174.700 0.009 0.000 0.899 21 T CA 0.349 62.452 62.100 0.004 0.000 0.908 21 T CB 0.545 69.415 68.868 0.005 0.000 1.260 21 T HN 0.609 nan 8.240 nan 0.000 0.521 22 G N 1.765 110.574 108.800 0.016 0.000 3.155 22 G HA2 0.296 4.256 3.960 -0.000 0.000 0.213 22 G HA3 0.296 4.256 3.960 -0.000 0.000 0.213 22 G C 0.461 175.372 174.900 0.020 0.000 1.196 22 G CA 0.056 45.169 45.100 0.021 0.000 0.846 22 G HN 0.425 nan 8.290 nan 0.000 0.516 23 R N -2.251 118.256 120.500 0.011 0.000 3.819 23 R HA -0.227 4.113 4.340 -0.000 0.000 0.488 23 R C -0.187 176.119 176.300 0.010 0.000 0.241 23 R CA 0.164 56.268 56.100 0.008 0.000 1.530 23 R CB -1.130 29.175 30.300 0.009 0.000 1.019 23 R HN 0.264 nan 8.270 nan 0.000 0.557 24 L N 1.308 122.536 121.223 0.009 0.000 4.476 24 L HA -0.248 4.092 4.340 -0.000 0.000 0.566 24 L C 0.418 177.290 176.870 0.004 0.000 0.970 24 L CA 1.613 56.459 54.840 0.009 0.000 0.619 24 L CB -1.323 40.749 42.059 0.022 0.000 0.546 24 L HN 0.426 nan 8.230 nan 0.000 1.084 25 R N 3.568 124.055 120.500 -0.022 0.000 2.202 25 R HA 0.300 4.640 4.340 -0.000 0.000 0.334 25 R C 0.651 176.902 176.300 -0.082 0.000 1.036 25 R CA -0.612 55.451 56.100 -0.062 0.000 0.878 25 R CB 0.845 31.099 30.300 -0.077 0.000 1.067 25 R HN 0.482 nan 8.270 nan 0.000 0.457 26 L N 3.498 124.645 121.223 -0.127 0.000 2.511 26 L HA 0.103 4.443 4.340 -0.000 0.000 0.239 26 L C -0.445 176.288 176.870 -0.228 0.000 1.400 26 L CA 0.045 54.815 54.840 -0.118 0.000 1.226 26 L CB 0.071 42.123 42.059 -0.013 0.000 1.475 26 L HN 0.591 nan 8.230 nan 0.000 0.428 27 S N 0.820 116.432 115.700 -0.148 0.000 2.752 27 S HA 0.055 4.525 4.470 -0.000 0.000 0.329 27 S C 0.557 175.128 174.600 -0.048 0.000 1.204 27 S CA -0.382 57.743 58.200 -0.125 0.000 1.252 27 S CB 0.055 63.217 63.200 -0.063 0.000 1.053 27 S HN 0.361 nan 8.310 nan 0.000 0.533 28 V N 3.177 123.054 119.914 -0.062 0.000 3.871 28 V HA 0.695 4.815 4.120 -0.000 0.000 0.274 28 V C -0.255 175.944 176.094 0.175 0.000 1.104 28 V CA -0.674 61.675 62.300 0.081 0.000 0.852 28 V CB 0.495 32.391 31.823 0.122 0.000 1.222 28 V HN 0.715 nan 8.190 nan 0.000 0.420 29 F N 0.559 120.537 119.950 0.046 0.000 2.660 29 F HA 0.586 5.113 4.527 0.000 0.000 0.320 29 F C -1.011 174.832 175.800 0.072 0.000 1.099 29 F CA -0.909 57.101 58.000 0.016 0.000 1.061 29 F CB 1.169 40.138 39.000 -0.051 0.000 1.300 29 F HN 0.333 nan 8.300 nan 0.000 0.479 30 R N 3.762 124.177 120.500 -0.142 0.000 2.246 30 R HA 0.605 4.945 4.340 -0.000 0.000 0.332 30 R C -0.260 176.151 176.300 0.184 0.000 0.974 30 R CA 0.315 56.468 56.100 0.087 0.000 0.837 30 R CB 1.364 31.665 30.300 0.001 0.000 1.145 30 R HN 0.763 nan 8.270 nan 0.000 0.467 31 S N 3.070 119.052 115.700 0.469 0.000 2.907 31 S HA 0.400 4.870 4.470 -0.000 0.000 0.166 31 S C 0.485 175.239 174.600 0.257 0.000 0.956 31 S CA 0.167 58.652 58.200 0.474 0.000 1.531 31 S CB 0.029 63.520 63.200 0.484 0.000 0.573 31 S HN 0.603 nan 8.310 nan 0.000 0.488 32 L N -0.338 121.022 121.223 0.228 0.000 4.743 32 L HA 0.332 4.672 4.340 -0.000 0.000 0.479 32 L C -0.363 176.588 176.870 0.135 0.000 0.994 32 L CA 0.146 55.076 54.840 0.150 0.000 1.804 32 L CB 0.434 42.565 42.059 0.120 0.000 1.587 32 L HN 0.513 nan 8.230 nan 0.000 0.582 33 K N -0.049 120.455 120.400 0.174 0.000 2.230 33 K HA 0.155 4.475 4.320 -0.000 0.000 0.119 33 K C -0.779 175.945 176.600 0.207 0.000 1.800 33 K CA -0.005 56.364 56.287 0.137 0.000 0.991 33 K CB -0.150 32.400 32.500 0.083 0.000 1.857 33 K HN 0.379 nan 8.250 nan 0.000 0.358 34 H N 0.207 119.351 119.070 0.124 0.000 3.139 34 H HA 0.258 4.814 4.556 0.000 0.000 0.322 34 H C -1.324 174.122 175.328 0.198 0.000 1.345 34 H CA -0.372 55.729 56.048 0.088 0.000 1.637 34 H CB 0.785 30.581 29.762 0.056 0.000 1.959 34 H HN 0.121 nan 8.280 nan 0.000 0.586 35 I N 4.404 125.070 120.570 0.161 0.000 2.474 35 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 35 I C -0.911 175.239 176.117 0.056 0.000 1.048 35 I CA -0.050 61.378 61.300 0.214 0.000 1.383 35 I CB 0.186 38.295 38.000 0.182 0.000 1.412 35 I HN 0.418 nan 8.210 nan 0.000 0.531 36 Y N 6.066 126.327 120.300 -0.065 0.000 2.732 36 Y HA 0.900 5.450 4.550 0.000 0.000 0.327 36 Y C 0.371 176.286 175.900 0.025 0.000 1.162 36 Y CA -0.666 57.352 58.100 -0.136 0.000 1.238 36 Y CB 0.883 39.145 38.460 -0.329 0.000 1.443 36 Y HN 0.675 nan 8.280 nan 0.000 0.584 37 A N 0.216 123.158 122.820 0.204 0.000 2.517 37 A HA 0.580 4.900 4.320 -0.000 0.000 0.296 37 A C -1.668 175.971 177.584 0.092 0.000 0.983 37 A CA -0.493 51.631 52.037 0.144 0.000 0.634 37 A CB 1.719 20.791 19.000 0.121 0.000 1.341 37 A HN 0.719 nan 8.150 nan 0.000 0.438 38 Q N -0.596 119.242 119.800 0.063 0.000 2.959 38 Q HA 0.515 4.855 4.340 -0.000 0.000 0.288 38 Q C -2.322 173.685 176.000 0.013 0.000 0.911 38 Q CA -0.687 55.139 55.803 0.037 0.000 0.800 38 Q CB 0.914 29.673 28.738 0.036 0.000 1.645 38 Q HN 0.953 nan 8.270 nan 0.000 0.454 39 I N 2.062 122.638 120.570 0.011 0.000 2.545 39 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 39 I C -0.661 175.454 176.117 -0.003 0.000 1.040 39 I CA -0.289 61.011 61.300 0.000 0.000 1.068 39 I CB 2.006 40.016 38.000 0.016 0.000 1.251 39 I HN 0.507 nan 8.210 nan 0.000 0.424 40 I N 3.750 124.312 120.570 -0.014 0.000 2.545 40 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 40 I C -0.887 175.223 176.117 -0.011 0.000 1.040 40 I CA -0.730 60.562 61.300 -0.013 0.000 1.068 40 I CB 2.105 40.093 38.000 -0.020 0.000 1.251 40 I HN 0.480 nan 8.210 nan 0.000 0.424 41 D N 4.950 125.346 120.400 -0.007 0.000 2.441 41 D HA 0.205 4.845 4.640 -0.000 0.000 0.221 41 D C -0.108 176.187 176.300 -0.008 0.000 1.156 41 D CA -0.166 53.831 54.000 -0.005 0.000 0.896 41 D CB 0.545 41.344 40.800 -0.001 0.000 1.028 41 D HN 0.341 nan 8.370 nan 0.000 0.509 42 D N 2.551 122.945 120.400 -0.011 0.000 2.174 42 D HA 0.037 4.677 4.640 -0.000 0.000 0.245 42 D C 1.252 177.546 176.300 -0.010 0.000 1.301 42 D CA 0.161 54.153 54.000 -0.013 0.000 0.959 42 D CB 0.283 41.074 40.800 -0.015 0.000 1.231 42 D HN 0.566 nan 8.370 nan 0.000 0.535 43 E N -0.952 119.242 120.200 -0.011 0.000 3.871 43 E HA -0.343 4.007 4.350 -0.000 0.000 0.238 43 E C 0.075 176.671 176.600 -0.008 0.000 1.237 43 E CA 1.758 58.153 56.400 -0.008 0.000 2.074 43 E CB -0.818 28.878 29.700 -0.006 0.000 1.805 43 E HN 0.329 nan 8.360 nan 0.000 0.314 44 K N 2.120 122.516 120.400 -0.006 0.000 2.758 44 K HA 0.292 4.612 4.320 -0.000 0.000 0.250 44 K C 0.009 176.605 176.600 -0.006 0.000 1.268 44 K CA 0.271 56.555 56.287 -0.005 0.000 1.228 44 K CB 0.682 33.180 32.500 -0.003 0.000 1.715 44 K HN 0.349 nan 8.250 nan 0.000 0.334 45 G N 1.129 109.924 108.800 -0.008 0.000 2.138 45 G HA2 0.114 4.074 3.960 -0.000 0.000 0.256 45 G HA3 0.114 4.074 3.960 -0.000 0.000 0.256 45 G C -0.218 174.678 174.900 -0.007 0.000 1.141 45 G CA 0.020 45.114 45.100 -0.010 0.000 0.967 45 G HN 0.215 nan 8.290 nan 0.000 0.435 46 V N 1.768 121.678 119.914 -0.006 0.000 3.178 46 V HA 0.409 4.529 4.120 -0.000 0.000 0.302 46 V C 0.083 176.175 176.094 -0.002 0.000 1.262 46 V CA -0.948 61.350 62.300 -0.003 0.000 1.030 46 V CB 2.517 34.339 31.823 -0.002 0.000 1.074 46 V HN 0.693 nan 8.190 nan 0.000 0.438 47 T N 3.319 117.873 114.554 -0.000 0.000 2.727 47 T HA 0.389 4.739 4.350 -0.000 0.000 0.298 47 T C 0.531 175.234 174.700 0.004 0.000 0.942 47 T CA -0.022 62.080 62.100 0.002 0.000 0.997 47 T CB 0.802 69.673 68.868 0.005 0.000 0.917 47 T HN 0.370 nan 8.240 nan 0.000 0.487 48 L N 4.350 125.576 121.223 0.005 0.000 2.115 48 L HA 0.260 4.600 4.340 -0.000 0.000 0.200 48 L C 0.833 177.709 176.870 0.010 0.000 1.094 48 L CA 1.009 55.853 54.840 0.007 0.000 0.769 48 L CB -0.230 41.834 42.059 0.007 0.000 0.931 48 L HN 0.365 nan 8.230 nan 0.000 0.455 49 V N 0.032 119.954 119.914 0.013 0.000 2.481 49 V HA 0.589 4.709 4.120 -0.000 0.000 0.286 49 V C -0.276 175.828 176.094 0.017 0.000 1.042 49 V CA -0.486 61.823 62.300 0.016 0.000 0.928 49 V CB 1.272 33.108 31.823 0.021 0.000 0.986 49 V HN 0.442 nan 8.190 nan 0.000 0.462 50 S N 2.514 118.223 115.700 0.015 0.000 2.575 50 S HA 0.932 5.402 4.470 -0.000 0.000 0.278 50 S C -0.784 173.821 174.600 0.007 0.000 1.139 50 S CA -0.238 57.970 58.200 0.015 0.000 0.954 50 S CB 2.024 65.231 63.200 0.012 0.000 1.054 50 S HN 1.860 nan 8.310 nan 0.000 0.483 51 A N 1.767 124.590 122.820 0.005 0.000 2.549 51 A HA 0.719 5.039 4.320 -0.000 0.000 0.306 51 A C -0.259 177.306 177.584 -0.032 0.000 1.053 51 A CA -0.246 51.782 52.037 -0.014 0.000 0.892 51 A CB 0.441 19.440 19.000 -0.001 0.000 1.329 51 A HN 1.849 nan 8.150 nan 0.000 0.388 52 S N 0.893 116.532 115.700 -0.102 0.000 2.855 52 S HA 0.875 5.345 4.470 -0.000 0.000 0.308 52 S C 0.886 175.365 174.600 -0.203 0.000 1.077 52 S CA 0.202 58.283 58.200 -0.199 0.000 0.896 52 S CB 0.933 63.850 63.200 -0.471 0.000 1.339 52 S HN 1.801 nan 8.310 nan 0.000 0.602 53 S N -0.558 114.945 115.700 -0.327 0.000 2.329 53 S HA 0.200 4.670 4.470 -0.000 0.000 0.234 53 S C 1.690 176.312 174.600 0.036 0.000 1.288 53 S CA -0.268 57.866 58.200 -0.111 0.000 0.988 53 S CB -0.877 62.326 63.200 0.005 0.000 0.924 53 S HN 0.591 nan 8.310 nan 0.000 0.479 54 L N 0.967 122.335 121.223 0.241 0.000 2.151 54 L HA -0.209 4.131 4.340 -0.000 0.000 0.219 54 L C 1.839 178.785 176.870 0.126 0.000 1.083 54 L CA 2.130 57.052 54.840 0.138 0.000 0.782 54 L CB -2.046 39.961 42.059 -0.087 0.000 0.891 54 L HN 0.735 nan 8.230 nan 0.000 0.439 55 A N -0.606 122.365 122.820 0.253 0.000 3.076 55 A HA 0.290 4.610 4.320 -0.000 0.000 0.269 55 A C 1.030 178.577 177.584 -0.062 0.000 1.916 55 A CA 0.401 52.455 52.037 0.028 0.000 1.492 55 A CB -0.893 18.050 19.000 -0.094 0.000 1.000 55 A HN 0.528 nan 8.150 nan 0.000 0.615 56 L N -0.417 120.791 121.223 -0.025 0.000 0.860 56 L HA -0.017 4.323 4.340 -0.000 0.000 0.501 56 L C -0.224 176.636 176.870 -0.016 0.000 0.804 56 L CA 0.262 55.084 54.840 -0.029 0.000 1.691 56 L CB -0.891 41.139 42.059 -0.047 0.000 1.357 56 L HN 0.775 nan 8.230 nan 0.000 0.326 57 K N 0.960 121.355 120.400 -0.008 0.000 6.703 57 K HA -0.074 4.246 4.320 -0.000 0.000 0.800 57 K C -1.625 174.974 176.600 -0.003 0.000 2.378 57 K CA 1.003 57.285 56.287 -0.007 0.000 1.724 57 K CB -0.249 32.246 32.500 -0.008 0.000 2.267 57 K HN 0.192 nan 8.250 nan 0.000 0.261 58 L N 2.961 124.183 121.223 -0.002 0.000 3.055 58 L HA 0.320 4.660 4.340 -0.000 0.000 0.260 58 L C 0.054 176.924 176.870 -0.001 0.000 0.986 58 L CA -0.475 54.367 54.840 0.003 0.000 1.009 58 L CB 1.143 43.210 42.059 0.013 0.000 1.508 58 L HN 0.737 nan 8.230 nan 0.000 0.407 59 K N 1.047 121.449 120.400 0.003 0.000 2.602 59 K HA 0.456 4.776 4.320 -0.000 0.000 0.315 59 K C -0.009 176.590 176.600 -0.002 0.000 0.709 59 K CA 0.813 57.101 56.287 0.001 0.000 0.881 59 K CB -0.381 32.122 32.500 0.005 0.000 0.481 59 K HN 0.858 nan 8.250 nan 0.000 0.994 60 G N 0.773 109.576 108.800 0.004 0.000 3.967 60 G HA2 0.148 4.108 3.960 -0.000 0.000 0.275 60 G HA3 0.148 4.108 3.960 -0.000 0.000 0.275 60 G C -1.012 173.894 174.900 0.011 0.000 3.717 60 G CA -0.452 44.650 45.100 0.002 0.000 0.565 60 G HN 0.591 nan 8.290 nan 0.000 0.255 61 N N 1.799 120.512 118.700 0.023 0.000 2.537 61 N HA -0.033 4.707 4.740 -0.000 0.000 0.239 61 N C 1.647 177.180 175.510 0.037 0.000 1.402 61 N CA 0.016 53.081 53.050 0.026 0.000 1.311 61 N CB -0.036 38.462 38.487 0.017 0.000 1.386 61 N HN 0.367 nan 8.380 nan 0.000 0.561 62 K N -1.360 119.072 120.400 0.054 0.000 6.244 62 K HA -0.390 3.930 4.320 -0.000 0.000 0.320 62 K C 1.452 178.086 176.600 0.056 0.000 0.632 62 K CA 3.026 59.355 56.287 0.070 0.000 1.101 62 K CB -2.656 29.890 32.500 0.077 0.000 0.782 62 K HN 0.383 nan 8.250 nan 0.000 0.907 63 T N -0.679 113.903 114.554 0.046 0.000 2.684 63 T HA -0.288 4.062 4.350 -0.000 0.000 0.267 63 T C 1.970 176.683 174.700 0.022 0.000 1.032 63 T CA 2.512 64.630 62.100 0.030 0.000 1.155 63 T CB -0.430 68.449 68.868 0.018 0.000 0.857 63 T HN 0.525 nan 8.240 nan 0.000 0.457 64 E N 0.746 120.960 120.200 0.023 0.000 2.077 64 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 64 E C 2.248 178.861 176.600 0.023 0.000 0.989 64 E CA 1.045 57.455 56.400 0.017 0.000 0.800 64 E CB -0.625 29.084 29.700 0.016 0.000 0.746 64 E HN 0.442 nan 8.360 nan 0.000 0.452 65 V N 1.316 121.250 119.914 0.033 0.000 2.252 65 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 65 V C 1.490 177.606 176.094 0.037 0.000 1.056 65 V CA 1.279 63.601 62.300 0.037 0.000 1.022 65 V CB -1.120 30.734 31.823 0.052 0.000 0.641 65 V HN 0.447 nan 8.190 nan 0.000 0.445 66 A N -1.102 121.745 122.820 0.044 0.000 2.552 66 A HA 0.142 4.462 4.320 -0.000 0.000 0.241 66 A C 1.490 179.094 177.584 0.032 0.000 1.103 66 A CA 1.116 53.181 52.037 0.046 0.000 0.789 66 A CB -0.166 18.859 19.000 0.041 0.000 1.050 66 A HN 0.543 nan 8.150 nan 0.000 0.515 67 R N -1.324 119.198 120.500 0.036 0.000 1.247 67 R HA -0.291 4.049 4.340 -0.000 0.000 0.031 67 R C 1.952 178.268 176.300 0.027 0.000 0.958 67 R CA 2.395 58.511 56.100 0.027 0.000 1.979 67 R CB -1.540 28.769 30.300 0.014 0.000 0.185 67 R HN 0.925 nan 8.270 nan 0.000 0.728 68 Q N 0.238 120.051 119.800 0.022 0.000 2.020 68 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 68 Q C 2.102 178.115 176.000 0.022 0.000 0.982 68 Q CA 1.983 57.797 55.803 0.019 0.000 0.838 68 Q CB -0.193 28.554 28.738 0.015 0.000 0.899 68 Q HN 0.411 nan 8.270 nan 0.000 0.423 69 V N 0.820 120.750 119.914 0.025 0.000 2.287 69 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 69 V C 2.039 178.153 176.094 0.034 0.000 1.053 69 V CA 2.497 64.811 62.300 0.024 0.000 1.027 69 V CB -0.917 30.922 31.823 0.027 0.000 0.646 69 V HN 0.538 nan 8.190 nan 0.000 0.447 70 G N -0.791 108.038 108.800 0.047 0.000 2.448 70 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 70 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 70 G C 1.720 176.648 174.900 0.046 0.000 1.127 70 G CA 0.516 45.651 45.100 0.059 0.000 0.766 70 G HN 0.377 nan 8.290 nan 0.000 0.552 71 R N 0.870 121.390 120.500 0.033 0.000 2.081 71 R HA 0.003 4.343 4.340 -0.000 0.000 0.235 71 R C 2.922 179.236 176.300 0.024 0.000 1.131 71 R CA 1.354 57.470 56.100 0.026 0.000 0.960 71 R CB -1.046 29.266 30.300 0.019 0.000 0.856 71 R HN 0.307 nan 8.270 nan 0.000 0.436 72 A N 1.681 124.514 122.820 0.022 0.000 1.848 72 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 72 A C 2.321 179.918 177.584 0.023 0.000 1.220 72 A CA 2.107 54.155 52.037 0.018 0.000 0.645 72 A CB -1.118 17.890 19.000 0.013 0.000 0.842 72 A HN 0.318 nan 8.150 nan 0.000 0.451 73 L N -1.052 120.189 121.223 0.030 0.000 2.107 73 L HA -0.412 3.928 4.340 -0.000 0.000 0.240 73 L C 2.860 179.750 176.870 0.033 0.000 1.115 73 L CA 2.162 57.023 54.840 0.036 0.000 0.840 73 L CB -1.720 40.371 42.059 0.053 0.000 0.935 73 L HN 0.575 nan 8.230 nan 0.000 0.449 74 A N 0.278 123.119 122.820 0.035 0.000 2.067 74 A HA -0.360 3.960 4.320 -0.000 0.000 0.218 74 A C 2.042 179.640 177.584 0.023 0.000 1.395 74 A CA 2.678 54.733 52.037 0.030 0.000 0.821 74 A CB -1.208 17.808 19.000 0.027 0.000 0.822 74 A HN 0.645 nan 8.150 nan 0.000 0.502 75 E N -0.369 119.843 120.200 0.019 0.000 2.132 75 E HA -0.340 4.010 4.350 -0.000 0.000 0.218 75 E C 2.006 178.614 176.600 0.014 0.000 1.058 75 E CA 1.767 58.176 56.400 0.015 0.000 0.882 75 E CB -0.424 29.284 29.700 0.012 0.000 0.774 75 E HN 0.524 nan 8.360 nan 0.000 0.467 76 K N 0.656 121.066 120.400 0.015 0.000 2.015 76 K HA -0.203 4.117 4.320 -0.000 0.000 0.216 76 K C 2.211 178.820 176.600 0.015 0.000 1.052 76 K CA 1.729 58.025 56.287 0.014 0.000 0.937 76 K CB -0.977 31.532 32.500 0.015 0.000 0.719 76 K HN 0.267 nan 8.250 nan 0.000 0.446 77 A N 1.668 124.500 122.820 0.019 0.000 1.855 77 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 77 A C 2.463 180.058 177.584 0.017 0.000 1.191 77 A CA 1.324 53.373 52.037 0.020 0.000 0.613 77 A CB -0.848 18.168 19.000 0.026 0.000 0.829 77 A HN 0.238 nan 8.150 nan 0.000 0.442 78 L N -0.535 120.699 121.223 0.018 0.000 2.230 78 L HA -0.314 4.026 4.340 -0.000 0.000 0.217 78 L C 2.681 179.558 176.870 0.013 0.000 1.090 78 L CA 1.105 55.954 54.840 0.016 0.000 0.771 78 L CB -0.588 41.480 42.059 0.015 0.000 0.892 78 L HN 0.463 nan 8.230 nan 0.000 0.438 79 A N -0.844 121.983 122.820 0.012 0.000 2.239 79 A HA 0.133 4.453 4.320 -0.000 0.000 0.209 79 A C 1.317 178.907 177.584 0.009 0.000 1.171 79 A CA 0.719 52.762 52.037 0.010 0.000 0.768 79 A CB -0.203 18.802 19.000 0.009 0.000 0.790 79 A HN 0.361 nan 8.150 nan 0.000 0.478 80 L N -1.617 119.612 121.223 0.010 0.000 3.267 80 L HA 0.415 4.755 4.340 -0.000 0.000 0.289 80 L C 1.134 178.010 176.870 0.010 0.000 1.260 80 L CA 0.659 55.504 54.840 0.010 0.000 1.034 80 L CB 0.111 42.175 42.059 0.010 0.000 1.413 80 L HN 0.348 nan 8.230 nan 0.000 0.594 81 G N 0.390 109.196 108.800 0.010 0.000 2.225 81 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.264 81 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.264 81 G C 0.131 175.038 174.900 0.013 0.000 1.060 81 G CA -0.066 45.040 45.100 0.011 0.000 0.833 81 G HN 0.139 nan 8.290 nan 0.000 0.498 82 I N -0.711 119.868 120.570 0.015 0.000 2.566 82 I HA 0.750 4.920 4.170 -0.000 0.000 0.303 82 I C 0.686 176.815 176.117 0.021 0.000 0.983 82 I CA -0.242 61.070 61.300 0.019 0.000 1.235 82 I CB 1.564 39.578 38.000 0.022 0.000 1.386 82 I HN 0.453 nan 8.210 nan 0.000 0.494 83 K N 2.197 122.611 120.400 0.024 0.000 2.748 83 K HA 0.056 4.376 4.320 -0.000 0.000 0.357 83 K C -0.959 175.658 176.600 0.028 0.000 1.640 83 K CA -0.500 55.802 56.287 0.025 0.000 0.894 83 K CB 0.059 32.571 32.500 0.019 0.000 2.814 83 K HN 0.487 nan 8.250 nan 0.000 0.862 84 Q N 2.414 122.228 119.800 0.023 0.000 2.477 84 Q HA -0.005 4.335 4.340 -0.000 0.000 0.276 84 Q C 0.418 176.435 176.000 0.027 0.000 1.317 84 Q CA 0.300 56.117 55.803 0.023 0.000 0.963 84 Q CB -0.202 28.547 28.738 0.017 0.000 1.451 84 Q HN 0.368 nan 8.270 nan 0.000 0.492 85 V N -1.579 118.357 119.914 0.037 0.000 7.022 85 V HA 0.937 5.057 4.120 -0.000 0.000 0.242 85 V C -0.528 175.599 176.094 0.055 0.000 1.627 85 V CA -0.242 62.083 62.300 0.041 0.000 0.737 85 V CB 0.850 32.698 31.823 0.043 0.000 1.827 85 V HN 0.440 nan 8.190 nan 0.000 0.336 86 A N -1.079 121.785 122.820 0.073 0.000 2.612 86 A HA 0.804 5.124 4.320 -0.000 0.000 0.293 86 A C -1.117 176.565 177.584 0.163 0.000 1.075 86 A CA -0.335 51.764 52.037 0.103 0.000 0.680 86 A CB 1.401 20.442 19.000 0.068 0.000 1.279 86 A HN 1.082 nan 8.150 nan 0.000 0.411 87 F N 1.024 120.991 119.950 0.028 0.000 2.137 87 F HA 0.723 5.250 4.527 -0.000 0.000 0.238 87 F C 0.428 176.254 175.800 0.043 0.000 0.875 87 F CA 0.741 58.768 58.000 0.045 0.000 1.146 87 F CB 0.552 39.585 39.000 0.055 0.000 1.988 87 F HN 0.780 nan 8.300 nan 0.000 0.595 88 D N -0.819 118.855 120.400 -1.209 0.000 2.995 88 D HA 0.204 4.844 4.640 -0.000 0.000 0.303 88 D C -1.645 174.074 176.300 -0.969 0.000 1.226 88 D CA -0.479 53.053 54.000 -0.780 0.000 0.727 88 D CB 0.712 41.258 40.800 -0.423 0.000 1.263 88 D HN 0.526 nan 8.370 nan 0.000 0.442 89 R N -1.050 119.167 120.500 -0.472 0.000 1.113 89 R HA 0.174 4.514 4.340 -0.000 0.000 0.421 89 R C 0.231 176.235 176.300 -0.493 0.000 1.359 89 R CA 1.306 57.180 56.100 -0.377 0.000 1.299 89 R CB -1.159 28.980 30.300 -0.269 0.000 3.643 89 R HN 0.731 nan 8.270 nan 0.000 0.496 90 G N 2.739 111.095 108.800 -0.740 0.000 4.956 90 G HA2 0.182 4.142 3.960 -0.000 0.000 0.263 90 G HA3 0.182 4.142 3.960 -0.000 0.000 0.263 90 G C -1.578 172.744 174.900 -0.963 0.000 0.958 90 G CA 0.290 44.373 45.100 -1.695 0.000 0.749 90 G HN 0.504 nan 8.290 nan 0.000 0.356 91 P HA -0.111 nan 4.420 nan 0.000 0.230 91 P C 1.142 178.474 177.300 0.052 0.000 1.158 91 P CA 0.380 63.388 63.100 -0.154 0.000 0.769 91 P CB -0.025 31.600 31.700 -0.124 0.000 0.807 92 Y N 0.303 120.646 120.300 0.071 0.000 2.808 92 Y HA 0.076 4.626 4.550 -0.000 0.000 0.451 92 Y C 1.408 177.372 175.900 0.107 0.000 0.776 92 Y CA -0.127 58.036 58.100 0.104 0.000 1.895 92 Y CB -1.480 37.080 38.460 0.168 0.000 1.512 92 Y HN -0.183 nan 8.280 nan 0.000 0.712 93 K N -1.337 119.352 120.400 0.483 0.000 3.181 93 K HA -0.048 4.272 4.320 -0.000 0.000 0.093 93 K C -1.339 175.241 176.600 -0.033 0.000 0.990 93 K CA 0.128 56.514 56.287 0.164 0.000 0.961 93 K CB -1.275 31.291 32.500 0.111 0.000 0.962 93 K HN 0.712 nan 8.250 nan 0.000 0.338 94 Y N 1.068 121.020 120.300 -0.580 0.000 2.781 94 Y HA -0.363 4.187 4.550 0.000 0.000 0.128 94 Y C -0.614 175.329 175.900 0.071 0.000 1.777 94 Y CA 2.137 60.012 58.100 -0.375 0.000 1.159 94 Y CB -0.912 37.304 38.460 -0.406 0.000 1.782 94 Y HN 0.629 nan 8.280 nan 0.000 0.304 95 H N 1.129 119.966 119.070 -0.390 0.000 3.720 95 H HA 0.447 5.003 4.556 -0.000 0.000 0.324 95 H C 1.363 176.571 175.328 -0.200 0.000 1.542 95 H CA 0.169 56.017 56.048 -0.333 0.000 1.173 95 H CB -0.250 29.421 29.762 -0.151 0.000 1.691 95 H HN 0.380 nan 8.280 nan 0.000 0.825 96 G N 1.002 109.830 108.800 0.046 0.000 2.985 96 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.304 96 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.304 96 G C 1.371 176.286 174.900 0.025 0.000 1.164 96 G CA 2.789 47.907 45.100 0.031 0.000 0.988 96 G HN 0.737 nan 8.290 nan 0.000 0.737 97 R N 0.251 120.801 120.500 0.084 0.000 2.276 97 R HA 0.003 4.343 4.340 -0.000 0.000 0.243 97 R C 0.855 177.211 176.300 0.093 0.000 1.161 97 R CA 0.794 56.973 56.100 0.132 0.000 1.007 97 R CB -1.270 29.168 30.300 0.230 0.000 0.867 97 R HN 0.264 nan 8.270 nan 0.000 0.472 98 V N 3.163 123.064 119.914 -0.022 0.000 2.810 98 V HA -0.146 3.974 4.120 -0.000 0.000 0.290 98 V C 0.989 177.092 176.094 0.014 0.000 1.029 98 V CA 1.088 63.348 62.300 -0.066 0.000 1.219 98 V CB 0.099 31.802 31.823 -0.200 0.000 0.829 98 V HN 0.386 nan 8.190 nan 0.000 0.457 99 K N 4.197 124.636 120.400 0.067 0.000 2.379 99 K HA 0.257 4.577 4.320 -0.000 0.000 0.194 99 K C 1.504 178.130 176.600 0.044 0.000 1.031 99 K CA 0.701 57.033 56.287 0.076 0.000 1.037 99 K CB -0.178 32.402 32.500 0.133 0.000 0.824 99 K HN 0.927 nan 8.250 nan 0.000 0.516 100 A N 2.099 124.934 122.820 0.025 0.000 2.384 100 A HA -0.182 4.138 4.320 -0.000 0.000 0.290 100 A C 0.222 177.816 177.584 0.017 0.000 1.420 100 A CA 0.647 52.691 52.037 0.011 0.000 0.821 100 A CB -1.596 17.401 19.000 -0.006 0.000 1.034 100 A HN 0.305 nan 8.150 nan 0.000 0.384 101 L N -0.444 120.797 121.223 0.030 0.000 2.316 101 L HA 0.659 4.999 4.340 -0.000 0.000 0.280 101 L C 0.790 177.679 176.870 0.032 0.000 1.006 101 L CA 0.413 55.273 54.840 0.033 0.000 0.836 101 L CB 0.863 42.950 42.059 0.047 0.000 1.221 101 L HN 0.496 nan 8.230 nan 0.000 0.418 102 A N 4.594 127.427 122.820 0.021 0.000 2.243 102 A HA 0.091 4.411 4.320 -0.000 0.000 0.195 102 A C 1.099 178.699 177.584 0.027 0.000 1.405 102 A CA 1.177 53.226 52.037 0.019 0.000 0.651 102 A CB -0.284 18.723 19.000 0.012 0.000 1.010 102 A HN 0.863 nan 8.150 nan 0.000 0.506 103 E N -1.601 118.612 120.200 0.022 0.000 3.466 103 E HA -0.272 4.078 4.350 -0.000 0.000 0.425 103 E C 1.012 177.627 176.600 0.026 0.000 1.529 103 E CA 1.791 58.205 56.400 0.023 0.000 1.326 103 E CB -2.096 27.620 29.700 0.026 0.000 1.408 103 E HN 1.075 nan 8.360 nan 0.000 0.411 104 G N 1.360 110.180 108.800 0.034 0.000 2.526 104 G HA2 0.282 4.242 3.960 -0.000 0.000 0.293 104 G HA3 0.282 4.242 3.960 -0.000 0.000 0.293 104 G C 0.641 175.565 174.900 0.039 0.000 0.882 104 G CA 0.644 45.767 45.100 0.038 0.000 1.656 104 G HN 0.645 nan 8.290 nan 0.000 0.474 105 A N 3.534 126.372 122.820 0.030 0.000 2.465 105 A HA -0.030 4.290 4.320 -0.000 0.000 0.228 105 A C 2.173 179.776 177.584 0.032 0.000 1.790 105 A CA 0.272 52.325 52.037 0.026 0.000 1.763 105 A CB -0.346 18.665 19.000 0.018 0.000 0.712 105 A HN 0.665 nan 8.150 nan 0.000 0.657 106 R N 0.487 121.015 120.500 0.047 0.000 2.280 106 R HA -0.040 4.300 4.340 -0.000 0.000 0.207 106 R C 0.269 176.595 176.300 0.043 0.000 1.043 106 R CA 1.142 57.280 56.100 0.063 0.000 1.006 106 R CB -0.598 29.767 30.300 0.108 0.000 0.885 106 R HN 0.675 nan 8.270 nan 0.000 0.467 107 E N -1.776 118.437 120.200 0.022 0.000 8.951 107 E HA -0.213 4.137 4.350 -0.000 0.000 0.467 107 E C 0.099 176.679 176.600 -0.033 0.000 1.277 107 E CA 1.956 58.354 56.400 -0.003 0.000 2.218 107 E CB -1.045 28.653 29.700 -0.005 0.000 1.018 107 E HN 0.469 nan 8.360 nan 0.000 0.336 108 G N 0.381 109.150 108.800 -0.052 0.000 2.246 108 G HA2 0.234 4.194 3.960 -0.000 0.000 0.273 108 G HA3 0.234 4.194 3.960 -0.000 0.000 0.273 108 G C 0.655 175.488 174.900 -0.112 0.000 1.055 108 G CA 1.174 46.215 45.100 -0.098 0.000 0.851 108 G HN 1.649 nan 8.290 nan 0.000 0.500 109 G N 0.000 108.765 108.800 -0.058 0.000 5.446 109 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925