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 1vrs_1_C DATA FIRST_RESID 9 DATA SEQUENCE SQFVPADQAF AFDFQQNQHD LNLTWQIKDG YYLYRKQIRI TPEHAKIADV DATA SEQUENCE QLPQGVWHED EFYGKSEIYR DRLTLPVTIN QASAGATLTV TYQGSADAGF DATA SEQUENCE CYPPETKTVP LSE 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.098 174.600 -0.837 0.000 1.055 9 S CA 0.000 57.894 58.200 -0.510 0.000 1.107 9 S CB 0.000 63.045 63.200 -0.258 0.000 0.593 10 Q N 0.997 120.415 119.800 -0.637 0.000 2.314 10 Q HA 0.552 4.892 4.340 0.000 0.000 0.259 10 Q C -1.621 174.052 176.000 -0.545 0.000 0.951 10 Q CA -0.246 55.239 55.803 -0.529 0.000 0.909 10 Q CB 1.184 29.778 28.738 -0.240 0.000 1.236 10 Q HN 0.344 nan 8.270 nan 0.000 0.444 11 F N 1.418 121.272 119.950 -0.159 0.000 2.420 11 F HA 0.343 4.870 4.527 0.000 0.000 0.342 11 F C 0.520 176.345 175.800 0.041 0.000 1.113 11 F CA -1.243 56.720 58.000 -0.063 0.000 1.059 11 F CB 0.868 39.611 39.000 -0.429 0.000 1.128 11 F HN 0.286 nan 8.300 nan 0.000 0.475 12 V N 1.013 121.121 119.914 0.324 0.000 3.133 12 V HA 0.563 4.683 4.120 0.000 0.000 0.305 12 V C -2.512 173.698 176.094 0.194 0.000 1.084 12 V CA -2.116 60.267 62.300 0.138 0.000 1.089 12 V CB 0.315 32.118 31.823 -0.034 0.000 1.073 12 V HN 0.533 nan 8.190 nan 0.000 0.477 13 P HA 0.268 nan 4.420 nan 0.000 0.269 13 P C 0.705 178.028 177.300 0.038 0.000 1.215 13 P CA 0.527 63.719 63.100 0.154 0.000 0.780 13 P CB 0.652 32.402 31.700 0.083 0.000 0.898 14 A N 2.095 124.981 122.820 0.109 0.000 1.903 14 A HA -0.252 4.068 4.320 0.000 0.000 0.219 14 A C 1.742 179.255 177.584 -0.118 0.000 1.191 14 A CA 2.036 53.987 52.037 -0.144 0.000 0.638 14 A CB -1.367 17.706 19.000 0.122 0.000 0.823 14 A HN 0.534 nan 8.150 nan 0.000 0.451 15 D N -0.883 119.525 120.400 0.014 0.000 2.350 15 D HA -0.075 4.565 4.640 0.000 0.000 0.216 15 D C 1.951 178.224 176.300 -0.044 0.000 0.968 15 D CA 0.822 54.855 54.000 0.056 0.000 0.894 15 D CB -0.081 40.770 40.800 0.085 0.000 0.909 15 D HN 0.664 nan 8.370 nan 0.000 0.520 16 Q N -0.444 119.266 119.800 -0.150 0.000 2.339 16 Q HA 0.140 4.480 4.340 0.000 0.000 0.205 16 Q C 1.969 177.729 176.000 -0.400 0.000 0.925 16 Q CA 0.407 56.091 55.803 -0.198 0.000 0.898 16 Q CB 0.418 29.063 28.738 -0.155 0.000 1.013 16 Q HN 0.134 nan 8.270 nan 0.000 0.504 17 A N 0.488 122.878 122.820 -0.717 0.000 1.935 17 A HA 0.034 4.354 4.320 0.000 0.000 0.214 17 A C 0.281 177.162 177.584 -1.172 0.000 1.178 17 A CA 0.693 51.915 52.037 -1.358 0.000 0.640 17 A CB 0.202 17.876 19.000 -2.210 0.000 0.825 17 A HN 0.233 nan 8.150 nan 0.000 0.447 18 F N -0.352 119.527 119.950 -0.118 0.000 2.676 18 F HA 0.612 5.140 4.527 0.000 0.000 0.371 18 F C 0.317 176.230 175.800 0.189 0.000 1.141 18 F CA -1.384 56.679 58.000 0.105 0.000 1.133 18 F CB 0.634 39.779 39.000 0.242 0.000 1.376 18 F HN 0.122 nan 8.300 nan 0.000 0.491 19 A N 3.422 126.361 122.820 0.198 0.000 2.410 19 A HA 0.386 4.706 4.320 0.000 0.000 0.292 19 A C -0.618 177.037 177.584 0.119 0.000 1.232 19 A CA -0.122 51.988 52.037 0.121 0.000 0.893 19 A CB -0.500 18.513 19.000 0.022 0.000 1.131 19 A HN 0.568 nan 8.150 nan 0.000 0.530 20 F N 2.406 122.314 119.950 -0.069 0.000 2.370 20 F HA 0.627 5.154 4.527 -0.000 0.000 0.324 20 F C 0.044 175.696 175.800 -0.246 0.000 1.116 20 F CA -0.356 57.430 58.000 -0.356 0.000 1.123 20 F CB 1.231 40.020 39.000 -0.352 0.000 1.238 20 F HN 0.659 nan 8.300 nan 0.000 0.536 21 D N 2.272 121.777 120.400 -1.492 0.000 2.742 21 D HA 0.405 5.045 4.640 0.000 0.000 0.262 21 D C -1.769 173.904 176.300 -1.043 0.000 1.240 21 D CA -0.299 53.056 54.000 -1.075 0.000 0.752 21 D CB 0.979 41.435 40.800 -0.573 0.000 1.290 21 D HN 0.326 nan 8.370 nan 0.000 0.420 22 F N -0.710 118.793 119.950 -0.744 0.000 2.685 22 F HA 0.838 5.365 4.527 0.000 0.000 0.315 22 F C -1.638 173.996 175.800 -0.277 0.000 1.126 22 F CA -0.751 56.965 58.000 -0.473 0.000 0.950 22 F CB 1.374 40.153 39.000 -0.369 0.000 1.360 22 F HN 0.115 nan 8.300 nan 0.000 0.469 23 Q N 1.775 121.501 119.800 -0.124 0.000 2.281 23 Q HA 0.291 4.631 4.340 0.000 0.000 0.263 23 Q C -1.813 174.201 176.000 0.023 0.000 0.989 23 Q CA -0.472 55.241 55.803 -0.150 0.000 0.852 23 Q CB 2.838 31.486 28.738 -0.150 0.000 1.337 23 Q HN 0.953 nan 8.270 nan 0.000 0.418 24 Q N 1.836 121.663 119.800 0.045 0.000 2.345 24 Q HA 0.589 4.929 4.340 0.000 0.000 0.268 24 Q C -1.130 174.886 176.000 0.027 0.000 1.054 24 Q CA -0.324 55.519 55.803 0.066 0.000 0.835 24 Q CB 1.595 30.396 28.738 0.105 0.000 1.339 24 Q HN 0.723 nan 8.270 nan 0.000 0.447 25 N N 3.208 121.928 118.700 0.033 0.000 2.827 25 N HA 0.030 4.770 4.740 0.000 0.000 0.240 25 N C -0.654 174.892 175.510 0.060 0.000 1.352 25 N CA -0.007 53.062 53.050 0.031 0.000 0.760 25 N CB 0.482 38.980 38.487 0.019 0.000 1.426 25 N HN 0.773 nan 8.380 nan 0.000 0.561 26 Q N 0.394 120.231 119.800 0.062 0.000 1.555 26 Q HA -0.300 4.040 4.340 0.000 0.000 0.344 26 Q C 0.011 176.060 176.000 0.081 0.000 0.887 26 Q CA 1.946 57.815 55.803 0.109 0.000 0.829 26 Q CB -0.970 27.897 28.738 0.214 0.000 3.625 26 Q HN 0.806 nan 8.270 nan 0.000 0.622 27 H N 1.084 120.163 119.070 0.014 0.000 2.563 27 H HA 0.177 4.733 4.556 -0.000 0.000 0.272 27 H C -0.166 175.172 175.328 0.018 0.000 1.005 27 H CA 0.834 56.892 56.048 0.016 0.000 1.171 27 H CB 0.075 29.845 29.762 0.013 0.000 1.351 27 H HN 0.102 nan 8.280 nan 0.000 0.602 28 D N 1.204 121.678 120.400 0.123 0.000 2.329 28 D HA 0.125 4.765 4.640 0.000 0.000 0.232 28 D C -0.548 175.785 176.300 0.054 0.000 1.088 28 D CA -0.209 53.837 54.000 0.075 0.000 0.835 28 D CB 1.695 42.529 40.800 0.057 0.000 1.078 28 D HN 0.088 nan 8.370 nan 0.000 0.495 29 L N 3.280 124.534 121.223 0.052 0.000 2.362 29 L HA 0.443 4.783 4.340 0.000 0.000 0.275 29 L C -1.039 175.860 176.870 0.048 0.000 0.998 29 L CA -0.443 54.430 54.840 0.056 0.000 0.820 29 L CB 1.625 43.717 42.059 0.055 0.000 1.270 29 L HN 0.286 nan 8.230 nan 0.000 0.415 30 N N 5.323 124.046 118.700 0.038 0.000 2.483 30 N HA 0.440 5.180 4.740 0.000 0.000 0.267 30 N C -1.091 174.415 175.510 -0.008 0.000 0.998 30 N CA -0.567 52.491 53.050 0.013 0.000 0.918 30 N CB 1.724 40.200 38.487 -0.019 0.000 1.215 30 N HN 0.525 nan 8.380 nan 0.000 0.500 31 L N 1.888 123.119 121.223 0.013 0.000 2.305 31 L HA 0.415 4.755 4.340 0.000 0.000 0.281 31 L C 0.504 177.291 176.870 -0.139 0.000 1.085 31 L CA 0.002 54.810 54.840 -0.053 0.000 0.813 31 L CB 1.571 43.682 42.059 0.087 0.000 1.157 31 L HN 0.389 nan 8.230 nan 0.000 0.436 32 T N 2.588 116.894 114.554 -0.413 0.000 2.933 32 T HA 0.506 4.856 4.350 0.000 0.000 0.305 32 T C -1.725 172.764 174.700 -0.353 0.000 1.092 32 T CA -0.392 61.559 62.100 -0.249 0.000 1.008 32 T CB 1.014 69.770 68.868 -0.186 0.000 1.102 32 T HN 0.410 nan 8.240 nan 0.000 0.469 33 W N 3.334 124.634 121.300 0.000 0.000 2.619 33 W HA 0.388 5.048 4.660 -0.000 0.000 0.327 33 W C -0.428 176.104 176.519 0.021 0.000 1.027 33 W CA -0.712 56.653 57.345 0.032 0.000 1.233 33 W CB 2.023 31.471 29.460 -0.021 0.000 1.370 33 W HN 0.514 nan 8.180 nan 0.000 0.453 34 Q N 2.899 122.827 119.800 0.214 0.000 2.390 34 Q HA 0.387 4.727 4.340 0.000 0.000 0.249 34 Q C -0.582 175.511 176.000 0.156 0.000 0.996 34 Q CA -0.031 55.847 55.803 0.125 0.000 0.899 34 Q CB 0.457 29.219 28.738 0.039 0.000 1.216 34 Q HN 0.378 nan 8.270 nan 0.000 0.465 35 I N 3.520 124.194 120.570 0.174 0.000 2.297 35 I HA 0.221 4.391 4.170 0.000 0.000 0.291 35 I C 0.361 176.526 176.117 0.081 0.000 1.033 35 I CA -0.677 60.739 61.300 0.194 0.000 1.253 35 I CB 0.817 38.984 38.000 0.278 0.000 1.396 35 I HN 0.389 nan 8.210 nan 0.000 0.476 36 K N 4.952 125.303 120.400 -0.082 0.000 2.489 36 K HA -0.074 4.246 4.320 0.000 0.000 0.278 36 K C 0.005 176.677 176.600 0.120 0.000 1.000 36 K CA -0.165 56.067 56.287 -0.092 0.000 1.012 36 K CB 0.428 32.695 32.500 -0.389 0.000 0.903 36 K HN 0.539 nan 8.250 nan 0.000 0.485 37 D N 2.826 123.305 120.400 0.133 0.000 2.487 37 D HA 0.093 4.733 4.640 0.000 0.000 0.243 37 D C 0.860 177.327 176.300 0.279 0.000 1.154 37 D CA 1.913 56.020 54.000 0.178 0.000 0.876 37 D CB 0.289 41.161 40.800 0.119 0.000 1.161 37 D HN 0.711 nan 8.370 nan 0.000 0.478 38 G N 1.993 110.943 108.800 0.251 0.000 2.179 38 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 38 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 38 G C -0.306 174.647 174.900 0.089 0.000 0.990 38 G CA 0.173 45.379 45.100 0.176 0.000 0.646 38 G HN 0.471 nan 8.290 nan 0.000 0.517 39 Y N -0.520 119.846 120.300 0.112 0.000 2.633 39 Y HA 0.777 5.327 4.550 -0.000 0.000 0.339 39 Y C 0.122 176.120 175.900 0.163 0.000 1.045 39 Y CA -1.213 56.929 58.100 0.069 0.000 1.098 39 Y CB 1.684 40.138 38.460 -0.011 0.000 1.296 39 Y HN 0.544 nan 8.280 nan 0.000 0.494 40 Y N -1.561 118.921 120.300 0.302 0.000 2.641 40 Y HA 0.731 5.281 4.550 0.000 0.000 0.333 40 Y C -2.327 173.432 175.900 -0.234 0.000 1.174 40 Y CA -1.875 56.242 58.100 0.029 0.000 1.057 40 Y CB 0.723 39.086 38.460 -0.161 0.000 1.322 40 Y HN 0.484 nan 8.280 nan 0.000 0.457 41 L N 2.529 123.695 121.223 -0.096 0.000 2.331 41 L HA 0.453 4.793 4.340 0.000 0.000 0.275 41 L C -1.131 175.577 176.870 -0.271 0.000 1.022 41 L CA -1.161 53.471 54.840 -0.347 0.000 0.812 41 L CB 1.357 43.199 42.059 -0.362 0.000 1.257 41 L HN 0.669 nan 8.230 nan 0.000 0.435 42 Y N 2.031 122.244 120.300 -0.144 0.000 2.404 42 Y HA 0.142 4.692 4.550 0.000 0.000 0.344 42 Y C 1.206 176.954 175.900 -0.252 0.000 0.995 42 Y CA -0.193 57.800 58.100 -0.179 0.000 1.201 42 Y CB 0.714 39.092 38.460 -0.138 0.000 1.151 42 Y HN 0.510 nan 8.280 nan 0.000 0.517 43 R N 2.605 122.943 120.500 -0.270 0.000 2.103 43 R HA -0.209 4.131 4.340 0.000 0.000 0.242 43 R C 1.675 177.918 176.300 -0.096 0.000 1.142 43 R CA 1.966 57.884 56.100 -0.303 0.000 0.960 43 R CB 0.027 29.998 30.300 -0.547 0.000 0.858 43 R HN 0.631 nan 8.270 nan 0.000 0.439 44 K N -0.271 120.084 120.400 -0.074 0.000 2.574 44 K HA -0.068 4.252 4.320 0.000 0.000 0.193 44 K C 1.082 177.663 176.600 -0.032 0.000 1.035 44 K CA 0.663 56.924 56.287 -0.044 0.000 0.982 44 K CB 0.342 32.812 32.500 -0.049 0.000 0.795 44 K HN 0.248 nan 8.250 nan 0.000 0.491 45 Q N -0.097 119.692 119.800 -0.019 0.000 2.319 45 Q HA 0.177 4.517 4.340 0.000 0.000 0.209 45 Q C 0.048 176.044 176.000 -0.008 0.000 0.884 45 Q CA 0.079 55.871 55.803 -0.019 0.000 0.938 45 Q CB 0.612 29.349 28.738 -0.001 0.000 1.098 45 Q HN 0.297 nan 8.270 nan 0.000 0.517 46 I N 1.646 122.214 120.570 -0.005 0.000 2.588 46 I HA 0.091 4.261 4.170 0.000 0.000 0.283 46 I C 0.499 176.637 176.117 0.036 0.000 1.119 46 I CA 0.185 61.492 61.300 0.012 0.000 1.419 46 I CB 0.489 38.480 38.000 -0.015 0.000 1.394 46 I HN -0.204 nan 8.210 nan 0.000 0.562 47 R N 7.334 127.872 120.500 0.063 0.000 2.510 47 R HA 0.550 4.890 4.340 0.000 0.000 0.294 47 R C -1.692 174.653 176.300 0.074 0.000 1.056 47 R CA -0.555 55.578 56.100 0.054 0.000 0.918 47 R CB 1.222 31.542 30.300 0.033 0.000 1.187 47 R HN 0.609 nan 8.270 nan 0.000 0.437 48 I N 3.890 124.502 120.570 0.069 0.000 2.354 48 I HA 0.234 4.404 4.170 0.000 0.000 0.286 48 I C -0.123 176.022 176.117 0.047 0.000 1.007 48 I CA -0.624 60.718 61.300 0.071 0.000 1.167 48 I CB 2.019 40.071 38.000 0.086 0.000 1.320 48 I HN 0.539 nan 8.210 nan 0.000 0.458 49 T N 5.720 120.296 114.554 0.037 0.000 2.812 49 T HA 0.580 4.930 4.350 0.000 0.000 0.282 49 T C -2.858 171.857 174.700 0.025 0.000 0.990 49 T CA -2.227 59.890 62.100 0.028 0.000 0.960 49 T CB 2.046 70.928 68.868 0.024 0.000 0.948 49 T HN 0.120 nan 8.240 nan 0.000 0.438 50 P HA 0.464 nan 4.420 nan 0.000 0.279 50 P C -1.021 176.307 177.300 0.046 0.000 1.239 50 P CA -0.271 62.846 63.100 0.028 0.000 0.789 50 P CB 0.655 32.368 31.700 0.023 0.000 0.933 51 E N 1.941 122.186 120.200 0.076 0.000 2.402 51 E HA 0.288 4.638 4.350 0.000 0.000 0.244 51 E C -1.034 175.756 176.600 0.317 0.000 0.945 51 E CA -0.591 55.915 56.400 0.177 0.000 0.774 51 E CB -0.585 29.193 29.700 0.131 0.000 1.296 51 E HN 0.426 nan 8.360 nan 0.000 0.414 52 H N 0.727 119.789 119.070 -0.013 0.000 2.976 52 H HA -0.077 4.479 4.556 0.000 0.000 0.273 52 H C -0.821 174.496 175.328 -0.019 0.000 1.259 52 H CA 0.900 56.940 56.048 -0.014 0.000 1.122 52 H CB -1.680 28.073 29.762 -0.015 0.000 1.298 52 H HN 0.518 nan 8.280 nan 0.000 0.379 53 A N -0.084 122.774 122.820 0.063 0.000 2.609 53 A HA 0.750 5.070 4.320 0.000 0.000 0.291 53 A C -0.999 176.590 177.584 0.009 0.000 1.096 53 A CA -1.093 50.959 52.037 0.026 0.000 0.684 53 A CB 1.695 20.706 19.000 0.017 0.000 1.282 53 A HN 0.139 nan 8.150 nan 0.000 0.412 54 K N 1.166 121.567 120.400 0.002 0.000 2.502 54 K HA 0.626 4.946 4.320 0.000 0.000 0.254 54 K C -1.393 175.215 176.600 0.013 0.000 0.947 54 K CA -0.128 56.163 56.287 0.007 0.000 0.834 54 K CB 1.837 34.342 32.500 0.008 0.000 1.112 54 K HN 0.585 nan 8.250 nan 0.000 0.427 55 I N 1.901 122.482 120.570 0.019 0.000 2.562 55 I HA 0.378 4.548 4.170 0.000 0.000 0.301 55 I C 0.243 176.380 176.117 0.032 0.000 1.003 55 I CA -1.066 60.250 61.300 0.027 0.000 1.127 55 I CB 1.923 39.940 38.000 0.028 0.000 1.304 55 I HN 0.621 nan 8.210 nan 0.000 0.446 56 A N 3.589 126.432 122.820 0.039 0.000 2.371 56 A HA 0.210 4.530 4.320 0.000 0.000 0.257 56 A C -0.427 177.179 177.584 0.037 0.000 1.089 56 A CA -0.337 51.723 52.037 0.039 0.000 0.794 56 A CB -0.059 18.967 19.000 0.043 0.000 1.029 56 A HN 0.749 nan 8.150 nan 0.000 0.488 57 D N 0.511 120.931 120.400 0.033 0.000 2.533 57 D HA 0.290 4.930 4.640 0.000 0.000 0.236 57 D C -0.149 176.174 176.300 0.039 0.000 1.137 57 D CA 0.803 54.824 54.000 0.034 0.000 0.867 57 D CB 0.529 41.348 40.800 0.031 0.000 1.170 57 D HN 0.220 nan 8.370 nan 0.000 0.474 58 V N 3.081 123.021 119.914 0.044 0.000 2.461 58 V HA 0.199 4.319 4.120 0.000 0.000 0.275 58 V C 0.096 176.219 176.094 0.049 0.000 1.047 58 V CA -0.563 61.767 62.300 0.050 0.000 0.955 58 V CB 1.046 32.905 31.823 0.061 0.000 0.988 58 V HN 0.496 nan 8.190 nan 0.000 0.471 59 Q N 5.521 125.349 119.800 0.047 0.000 2.314 59 Q HA 0.579 4.919 4.340 0.000 0.000 0.259 59 Q C -1.103 174.929 176.000 0.053 0.000 0.951 59 Q CA -0.279 55.552 55.803 0.047 0.000 0.909 59 Q CB 1.243 30.006 28.738 0.042 0.000 1.236 59 Q HN 0.667 nan 8.270 nan 0.000 0.444 60 L N 5.681 126.943 121.223 0.065 0.000 2.360 60 L HA 0.414 4.754 4.340 0.000 0.000 0.276 60 L C -1.896 175.034 176.870 0.100 0.000 1.121 60 L CA -2.030 52.866 54.840 0.092 0.000 0.845 60 L CB 0.535 42.672 42.059 0.129 0.000 1.143 60 L HN 0.604 nan 8.230 nan 0.000 0.452 61 P HA 0.003 nan 4.420 nan 0.000 0.271 61 P C -0.715 176.683 177.300 0.162 0.000 1.233 61 P CA -0.465 62.682 63.100 0.079 0.000 0.789 61 P CB 0.407 32.105 31.700 -0.003 0.000 0.951 62 Q N 0.883 120.745 119.800 0.104 0.000 2.293 62 Q HA 0.333 4.673 4.340 0.000 0.000 0.263 62 Q C 0.451 176.498 176.000 0.078 0.000 1.002 62 Q CA 0.392 56.233 55.803 0.064 0.000 0.910 62 Q CB 0.668 29.437 28.738 0.051 0.000 1.185 62 Q HN 0.593 nan 8.270 nan 0.000 0.401 63 G N 1.686 110.461 108.800 -0.041 0.000 2.828 63 G HA2 0.567 4.527 3.960 0.000 0.000 0.244 63 G HA3 0.567 4.527 3.960 0.000 0.000 0.244 63 G C -0.522 174.209 174.900 -0.281 0.000 1.365 63 G CA -0.413 44.635 45.100 -0.087 0.000 1.041 63 G HN 0.443 nan 8.290 nan 0.000 0.560 64 V N -1.354 118.386 119.914 -0.288 0.000 3.109 64 V HA 0.480 4.600 4.120 0.000 0.000 0.317 64 V C -0.935 174.877 176.094 -0.470 0.000 1.074 64 V CA -0.589 61.554 62.300 -0.261 0.000 1.033 64 V CB 1.683 33.461 31.823 -0.076 0.000 1.111 64 V HN 0.638 nan 8.190 nan 0.000 0.458 65 W N 0.631 121.915 121.300 -0.027 0.000 2.433 65 W HA 0.578 5.238 4.660 -0.000 0.000 0.315 65 W C -0.136 176.379 176.519 -0.007 0.000 1.087 65 W CA -0.080 57.252 57.345 -0.022 0.000 1.205 65 W CB 0.727 30.177 29.460 -0.016 0.000 1.288 65 W HN 0.625 nan 8.180 nan 0.000 0.504 66 H N 1.867 120.990 119.070 0.089 0.000 2.469 66 H HA 0.395 4.951 4.556 -0.000 0.000 0.342 66 H C -0.774 174.611 175.328 0.095 0.000 1.115 66 H CA -0.477 55.557 56.048 -0.023 0.000 1.204 66 H CB 1.205 30.808 29.762 -0.265 0.000 1.492 66 H HN 0.440 nan 8.280 nan 0.000 0.499 67 E N 4.011 123.965 120.200 -0.411 0.000 2.183 67 E HA 0.240 4.590 4.350 0.000 0.000 0.271 67 E C -1.060 175.324 176.600 -0.360 0.000 0.919 67 E CA -0.905 55.343 56.400 -0.254 0.000 0.781 67 E CB 1.828 31.457 29.700 -0.118 0.000 1.140 67 E HN 0.758 nan 8.360 nan 0.000 0.402 68 D N 1.516 121.856 120.400 -0.100 0.000 2.753 68 D HA -0.011 4.629 4.640 0.000 0.000 0.224 68 D C 0.291 176.661 176.300 0.117 0.000 1.213 68 D CA -0.501 53.531 54.000 0.054 0.000 0.833 68 D CB 1.211 42.140 40.800 0.214 0.000 1.607 68 D HN 0.575 nan 8.370 nan 0.000 0.463 69 E N 0.478 120.740 120.200 0.103 0.000 2.401 69 E HA -0.112 4.238 4.350 0.000 0.000 0.199 69 E C 0.388 176.851 176.600 -0.229 0.000 1.023 69 E CA 1.001 57.352 56.400 -0.082 0.000 0.859 69 E CB -0.294 29.287 29.700 -0.198 0.000 0.780 69 E HN 0.364 nan 8.360 nan 0.000 0.523 70 F N -0.720 119.265 119.950 0.058 0.000 2.383 70 F HA 0.153 4.680 4.527 -0.000 0.000 0.287 70 F C 1.033 176.707 175.800 -0.209 0.000 1.069 70 F CA 0.295 58.253 58.000 -0.070 0.000 1.402 70 F CB 0.097 39.061 39.000 -0.060 0.000 1.116 70 F HN -0.043 nan 8.300 nan 0.000 0.549 71 Y N 0.031 120.435 120.300 0.172 0.000 2.507 71 Y HA 0.467 5.017 4.550 -0.000 0.000 0.254 71 Y C 1.562 177.494 175.900 0.053 0.000 1.171 71 Y CA -0.252 57.900 58.100 0.087 0.000 1.238 71 Y CB -0.277 38.219 38.460 0.059 0.000 1.148 71 Y HN 0.151 nan 8.280 nan 0.000 0.525 72 G N 1.572 110.464 108.800 0.154 0.000 2.561 72 G HA2 -0.348 3.612 3.960 0.000 0.000 0.289 72 G HA3 -0.348 3.612 3.960 0.000 0.000 0.289 72 G C 0.107 175.073 174.900 0.110 0.000 1.169 72 G CA 0.269 45.412 45.100 0.072 0.000 0.980 72 G HN 0.422 nan 8.290 nan 0.000 0.550 73 K N -0.442 120.021 120.400 0.104 0.000 2.106 73 K HA 0.779 5.099 4.320 0.000 0.000 0.246 73 K C -0.629 176.167 176.600 0.327 0.000 0.987 73 K CA -0.164 56.240 56.287 0.194 0.000 0.904 73 K CB 1.715 34.311 32.500 0.159 0.000 1.071 73 K HN 0.630 nan 8.250 nan 0.000 0.453 74 S N 0.149 116.098 115.700 0.415 0.000 2.536 74 S HA 0.140 4.610 4.470 0.000 0.000 0.271 74 S C -1.521 173.133 174.600 0.089 0.000 1.134 74 S CA -0.875 57.501 58.200 0.294 0.000 0.897 74 S CB 1.668 64.999 63.200 0.218 0.000 1.094 74 S HN 0.730 nan 8.310 nan 0.000 0.473 75 E N 2.391 122.412 120.200 -0.298 0.000 2.289 75 E HA 0.526 4.876 4.350 0.000 0.000 0.278 75 E C -0.547 175.723 176.600 -0.549 0.000 1.032 75 E CA -0.422 55.491 56.400 -0.811 0.000 0.854 75 E CB 0.424 29.529 29.700 -0.991 0.000 1.046 75 E HN 0.598 nan 8.360 nan 0.000 0.409 76 I N 0.337 120.555 120.570 -0.587 0.000 3.145 76 I HA 0.522 4.692 4.170 0.000 0.000 0.313 76 I C -1.377 174.425 176.117 -0.525 0.000 1.122 76 I CA -1.185 59.794 61.300 -0.535 0.000 0.987 76 I CB 1.477 39.189 38.000 -0.480 0.000 1.236 76 I HN 0.334 nan 8.210 nan 0.000 0.453 77 Y N 1.208 121.427 120.300 -0.134 0.000 2.409 77 Y HA 0.714 5.264 4.550 -0.000 0.000 0.343 77 Y C -0.115 175.785 175.900 -0.000 0.000 0.973 77 Y CA -0.791 57.254 58.100 -0.091 0.000 1.064 77 Y CB 1.868 40.250 38.460 -0.130 0.000 1.207 77 Y HN 0.425 nan 8.280 nan 0.000 0.452 78 R N 0.961 121.580 120.500 0.198 0.000 2.888 78 R HA 0.358 4.698 4.340 0.000 0.000 0.266 78 R C -0.422 175.964 176.300 0.144 0.000 1.020 78 R CA -0.586 55.619 56.100 0.175 0.000 0.963 78 R CB 1.913 32.296 30.300 0.139 0.000 1.197 78 R HN 0.842 nan 8.270 nan 0.000 0.481 79 D N 0.079 120.565 120.400 0.142 0.000 4.435 79 D HA -0.280 4.360 4.640 0.000 0.000 0.221 79 D C -0.048 176.315 176.300 0.105 0.000 1.021 79 D CA 2.185 56.250 54.000 0.108 0.000 2.165 79 D CB -0.462 40.388 40.800 0.082 0.000 1.159 79 D HN 0.708 nan 8.370 nan 0.000 0.408 80 R N 0.301 120.855 120.500 0.090 0.000 2.739 80 R HA 0.761 5.101 4.340 0.000 0.000 0.271 80 R C -1.361 174.961 176.300 0.037 0.000 1.010 80 R CA -0.958 55.193 56.100 0.084 0.000 0.897 80 R CB 2.173 32.506 30.300 0.055 0.000 1.236 80 R HN 0.267 nan 8.270 nan 0.000 0.466 81 L N 1.950 123.211 121.223 0.064 0.000 2.439 81 L HA 0.498 4.838 4.340 0.000 0.000 0.270 81 L C -1.407 175.521 176.870 0.096 0.000 0.972 81 L CA -0.398 54.408 54.840 -0.057 0.000 0.836 81 L CB 2.656 44.589 42.059 -0.210 0.000 1.255 81 L HN 0.905 nan 8.230 nan 0.000 0.404 82 T N 5.322 119.876 114.554 -0.001 0.000 2.779 82 T HA 0.527 4.877 4.350 0.000 0.000 0.280 82 T C -0.623 174.100 174.700 0.039 0.000 0.987 82 T CA -0.365 61.758 62.100 0.038 0.000 0.966 82 T CB 1.833 70.702 68.868 0.002 0.000 0.933 82 T HN 0.275 nan 8.240 nan 0.000 0.442 83 L N 6.155 127.441 121.223 0.106 0.000 2.345 83 L HA 0.448 4.788 4.340 0.000 0.000 0.274 83 L C -2.534 174.385 176.870 0.081 0.000 0.999 83 L CA -2.187 52.718 54.840 0.108 0.000 0.849 83 L CB 1.600 43.798 42.059 0.231 0.000 1.220 83 L HN 0.348 nan 8.230 nan 0.000 0.422 84 P HA 0.282 nan 4.420 nan 0.000 0.282 84 P C -1.068 176.265 177.300 0.054 0.000 1.262 84 P CA -0.192 62.935 63.100 0.045 0.000 0.773 84 P CB 1.204 32.924 31.700 0.033 0.000 0.879 85 V N 3.836 123.783 119.914 0.055 0.000 2.604 85 V HA 0.399 4.519 4.120 0.000 0.000 0.305 85 V C 0.094 176.220 176.094 0.054 0.000 1.043 85 V CA -0.356 61.978 62.300 0.056 0.000 0.888 85 V CB 2.274 34.132 31.823 0.059 0.000 0.995 85 V HN 0.404 nan 8.190 nan 0.000 0.429 86 T N 5.872 120.459 114.554 0.055 0.000 2.756 86 T HA 0.578 4.928 4.350 0.000 0.000 0.290 86 T C -0.123 174.614 174.700 0.061 0.000 0.985 86 T CA -0.054 62.087 62.100 0.068 0.000 0.955 86 T CB 0.435 69.344 68.868 0.068 0.000 0.930 86 T HN 0.408 nan 8.240 nan 0.000 0.451 87 I N 4.277 124.880 120.570 0.055 0.000 2.291 87 I HA 0.220 4.390 4.170 0.000 0.000 0.290 87 I C 1.013 177.115 176.117 -0.025 0.000 1.050 87 I CA -0.724 60.572 61.300 -0.008 0.000 1.245 87 I CB 0.763 38.721 38.000 -0.070 0.000 1.405 87 I HN 0.559 nan 8.210 nan 0.000 0.478 88 N N 3.719 122.440 118.700 0.036 0.000 2.109 88 N HA -0.084 4.656 4.740 0.000 0.000 0.188 88 N C 0.694 176.196 175.510 -0.013 0.000 1.034 88 N CA 1.050 54.165 53.050 0.108 0.000 0.846 88 N CB 0.156 38.695 38.487 0.087 0.000 1.010 88 N HN 0.581 nan 8.380 nan 0.000 0.425 89 Q N 0.132 119.906 119.800 -0.043 0.000 2.421 89 Q HA 0.631 4.971 4.340 0.000 0.000 0.280 89 Q C -2.066 173.901 176.000 -0.056 0.000 1.085 89 Q CA -0.768 55.002 55.803 -0.055 0.000 0.807 89 Q CB 2.748 31.481 28.738 -0.008 0.000 1.405 89 Q HN 0.118 nan 8.270 nan 0.000 0.419 90 A N 2.262 125.049 122.820 -0.054 0.000 2.485 90 A HA 0.564 4.884 4.320 0.000 0.000 0.285 90 A C -0.904 176.677 177.584 -0.006 0.000 1.045 90 A CA -0.450 51.572 52.037 -0.026 0.000 0.792 90 A CB 1.168 20.137 19.000 -0.052 0.000 1.307 90 A HN 0.617 nan 8.150 nan 0.000 0.406 91 S N 0.786 116.506 115.700 0.032 0.000 2.617 91 S HA 0.581 5.051 4.470 0.000 0.000 0.259 91 S C 0.910 175.522 174.600 0.020 0.000 1.301 91 S CA 0.149 58.373 58.200 0.041 0.000 0.984 91 S CB 0.912 64.169 63.200 0.095 0.000 0.954 91 S HN 1.718 nan 8.310 nan 0.000 0.572 92 A N 0.269 123.096 122.820 0.012 0.000 2.451 92 A HA 0.516 4.836 4.320 0.000 0.000 0.266 92 A C 1.334 178.900 177.584 -0.030 0.000 1.119 92 A CA 0.182 52.215 52.037 -0.007 0.000 0.786 92 A CB -1.215 17.783 19.000 -0.003 0.000 1.061 92 A HN 1.710 nan 8.150 nan 0.000 0.503 93 G N 0.974 109.745 108.800 -0.048 0.000 2.157 93 G HA2 0.172 4.132 3.960 0.000 0.000 0.239 93 G HA3 0.172 4.132 3.960 0.000 0.000 0.239 93 G C 0.563 175.384 174.900 -0.131 0.000 0.982 93 G CA 0.226 45.271 45.100 -0.091 0.000 0.650 93 G HN 2.119 nan 8.290 nan 0.000 0.527 94 A N 0.158 122.936 122.820 -0.070 0.000 2.483 94 A HA 0.722 5.042 4.320 0.000 0.000 0.238 94 A C 0.871 178.421 177.584 -0.058 0.000 1.070 94 A CA 1.550 53.566 52.037 -0.035 0.000 0.770 94 A CB 0.312 19.322 19.000 0.017 0.000 1.008 94 A HN 1.991 nan 8.150 nan 0.000 0.497 95 T N -0.845 113.683 114.554 -0.044 0.000 2.883 95 T HA 0.588 4.938 4.350 0.000 0.000 0.301 95 T C -1.068 173.608 174.700 -0.040 0.000 1.158 95 T CA -0.705 61.358 62.100 -0.062 0.000 1.007 95 T CB 1.055 69.878 68.868 -0.075 0.000 1.186 95 T HN 0.605 nan 8.240 nan 0.000 0.499 96 L N 1.463 122.644 121.223 -0.069 0.000 2.313 96 L HA 0.638 4.978 4.340 0.000 0.000 0.283 96 L C -0.046 176.801 176.870 -0.038 0.000 1.013 96 L CA -0.082 54.732 54.840 -0.043 0.000 0.816 96 L CB 1.876 43.902 42.059 -0.054 0.000 1.236 96 L HN 0.980 nan 8.230 nan 0.000 0.419 97 T N 4.302 118.851 114.554 -0.008 0.000 2.738 97 T HA 0.517 4.867 4.350 0.000 0.000 0.298 97 T C -0.562 174.147 174.700 0.016 0.000 0.962 97 T CA -0.247 61.851 62.100 -0.003 0.000 0.972 97 T CB 0.461 69.332 68.868 0.004 0.000 0.928 97 T HN 0.279 nan 8.240 nan 0.000 0.474 98 V N 4.626 124.546 119.914 0.010 0.000 2.384 98 V HA 0.497 4.617 4.120 0.000 0.000 0.287 98 V C 0.371 176.539 176.094 0.123 0.000 1.020 98 V CA -0.731 61.604 62.300 0.057 0.000 0.850 98 V CB 1.640 33.454 31.823 -0.016 0.000 0.987 98 V HN 0.817 nan 8.190 nan 0.000 0.436 99 T N 5.243 119.890 114.554 0.155 0.000 2.856 99 T HA 0.809 5.159 4.350 0.000 0.000 0.283 99 T C -1.018 173.804 174.700 0.203 0.000 1.008 99 T CA -0.324 61.837 62.100 0.101 0.000 0.997 99 T CB 1.326 70.193 68.868 -0.001 0.000 0.992 99 T HN 0.717 nan 8.240 nan 0.000 0.454 100 Y N -0.069 120.184 120.300 -0.078 0.000 2.705 100 Y HA 0.779 5.329 4.550 -0.000 0.000 0.332 100 Y C -0.989 174.805 175.900 -0.175 0.000 1.221 100 Y CA -1.459 56.539 58.100 -0.170 0.000 1.059 100 Y CB 1.513 39.784 38.460 -0.316 0.000 1.298 100 Y HN 0.582 nan 8.280 nan 0.000 0.459 101 Q N 0.603 120.307 119.800 -0.159 0.000 2.320 101 Q HA 0.685 5.025 4.340 0.000 0.000 0.272 101 Q C -1.456 174.378 176.000 -0.276 0.000 1.023 101 Q CA -0.542 55.141 55.803 -0.199 0.000 0.855 101 Q CB 2.602 31.301 28.738 -0.066 0.000 1.367 101 Q HN 1.270 nan 8.270 nan 0.000 0.406 102 G N 0.924 109.469 108.800 -0.426 0.000 2.798 102 G HA2 0.806 4.766 3.960 0.000 0.000 0.286 102 G HA3 0.806 4.766 3.960 0.000 0.000 0.286 102 G C -1.296 173.486 174.900 -0.197 0.000 1.389 102 G CA -0.426 44.290 45.100 -0.639 0.000 0.894 102 G HN 0.520 nan 8.290 nan 0.000 0.488 103 S N -1.895 113.542 115.700 -0.437 0.000 2.671 103 S HA 0.817 5.287 4.470 0.000 0.000 0.277 103 S C -0.606 173.727 174.600 -0.445 0.000 1.165 103 S CA -0.120 57.900 58.200 -0.300 0.000 0.822 103 S CB 1.775 64.730 63.200 -0.408 0.000 1.150 103 S HN 1.411 nan 8.310 nan 0.000 0.479 104 A N 0.566 123.216 122.820 -0.283 0.000 2.330 104 A HA 0.596 4.915 4.320 0.000 0.000 0.327 104 A C 0.355 177.840 177.584 -0.164 0.000 1.155 104 A CA -0.513 51.261 52.037 -0.437 0.000 0.803 104 A CB 0.335 18.977 19.000 -0.597 0.000 1.208 104 A HN 0.750 nan 8.150 nan 0.000 0.477 105 D N 2.220 122.589 120.400 -0.052 0.000 2.133 105 D HA -0.182 4.458 4.640 0.000 0.000 0.195 105 D C 1.942 178.326 176.300 0.141 0.000 0.997 105 D CA 2.089 56.174 54.000 0.141 0.000 0.840 105 D CB -0.125 40.758 40.800 0.137 0.000 0.947 105 D HN 0.691 nan 8.370 nan 0.000 0.452 106 A N -0.179 122.719 122.820 0.130 0.000 2.248 106 A HA 0.305 4.625 4.320 0.000 0.000 0.210 106 A C 1.336 179.059 177.584 0.232 0.000 1.174 106 A CA 1.170 53.327 52.037 0.199 0.000 0.750 106 A CB -0.402 18.752 19.000 0.257 0.000 0.780 106 A HN 0.311 nan 8.150 nan 0.000 0.478 107 G N -1.899 106.998 108.800 0.161 0.000 2.842 107 G HA2 -0.063 3.897 3.960 0.000 0.000 0.242 107 G HA3 -0.063 3.897 3.960 0.000 0.000 0.242 107 G C -0.566 174.382 174.900 0.079 0.000 1.135 107 G CA -0.048 45.134 45.100 0.136 0.000 1.048 107 G HN 0.890 nan 8.290 nan 0.000 0.530 108 F N 0.928 120.670 119.950 -0.348 0.000 2.588 108 F HA 0.600 5.127 4.527 0.000 0.000 0.318 108 F C 0.048 175.590 175.800 -0.429 0.000 1.155 108 F CA -1.208 56.425 58.000 -0.612 0.000 0.967 108 F CB 1.441 39.490 39.000 -1.585 0.000 1.236 108 F HN 0.387 nan 8.300 nan 0.000 0.455 109 C N 5.512 124.352 119.300 -0.766 0.000 2.281 109 C HA 0.565 5.025 4.460 0.000 0.000 0.325 109 C C -0.575 174.040 174.990 -0.625 0.000 1.282 109 C CA -0.989 57.751 59.018 -0.465 0.000 1.640 109 C CB -0.574 26.996 27.740 -0.284 0.000 2.288 109 C HN 0.663 nan 8.230 nan 0.000 0.507 110 Y N 3.730 123.887 120.300 -0.238 0.000 2.307 110 Y HA 0.426 4.976 4.550 -0.000 0.000 0.324 110 Y C -1.266 174.555 175.900 -0.132 0.000 1.238 110 Y CA -1.760 56.260 58.100 -0.133 0.000 1.280 110 Y CB 0.490 39.016 38.460 0.110 0.000 1.248 110 Y HN 0.526 nan 8.280 nan 0.000 0.508 111 P HA 0.192 nan 4.420 nan 0.000 0.277 111 P C -2.717 174.557 177.300 -0.044 0.000 1.271 111 P CA -1.702 61.377 63.100 -0.036 0.000 0.795 111 P CB 0.293 31.968 31.700 -0.042 0.000 1.101 112 P HA 0.189 nan 4.420 nan 0.000 0.269 112 P C -0.178 177.001 177.300 -0.202 0.000 1.209 112 P CA 0.598 63.608 63.100 -0.151 0.000 0.776 112 P CB 0.303 31.935 31.700 -0.113 0.000 0.876 113 E N 0.867 120.834 120.200 -0.389 0.000 2.238 113 E HA 0.473 4.823 4.350 0.000 0.000 0.267 113 E C -0.851 175.501 176.600 -0.413 0.000 0.887 113 E CA -0.358 55.777 56.400 -0.441 0.000 0.769 113 E CB 1.941 31.226 29.700 -0.691 0.000 1.187 113 E HN 0.225 nan 8.360 nan 0.000 0.416 114 T N 3.078 117.514 114.554 -0.197 0.000 2.881 114 T HA 0.397 4.747 4.350 0.000 0.000 0.291 114 T C -0.446 174.233 174.700 -0.034 0.000 0.990 114 T CA -0.913 61.131 62.100 -0.092 0.000 0.976 114 T CB 1.127 69.961 68.868 -0.056 0.000 0.970 114 T HN -0.027 nan 8.240 nan 0.000 0.438 115 K N 2.296 122.686 120.400 -0.017 0.000 2.164 115 K HA 0.571 4.891 4.320 0.000 0.000 0.258 115 K C -0.310 176.286 176.600 -0.007 0.000 0.951 115 K CA -0.709 55.579 56.287 0.002 0.000 0.844 115 K CB 1.949 34.404 32.500 -0.075 0.000 1.099 115 K HN 0.444 nan 8.250 nan 0.000 0.435 116 T N 1.851 116.410 114.554 0.008 0.000 2.770 116 T HA 0.255 4.605 4.350 0.000 0.000 0.297 116 T C -0.122 174.522 174.700 -0.094 0.000 0.997 116 T CA -0.543 61.537 62.100 -0.034 0.000 0.949 116 T CB 0.649 69.501 68.868 -0.027 0.000 0.941 116 T HN 0.115 nan 8.240 nan 0.000 0.457 117 V N 7.886 127.689 119.914 -0.185 0.000 2.385 117 V HA 0.301 4.421 4.120 0.000 0.000 0.269 117 V C -1.879 174.007 176.094 -0.346 0.000 1.043 117 V CA -2.072 59.941 62.300 -0.477 0.000 0.906 117 V CB 0.620 32.086 31.823 -0.595 0.000 0.995 117 V HN 0.660 nan 8.190 nan 0.000 0.467 118 P HA 0.308 nan 4.420 nan 0.000 0.282 118 P C -0.712 176.525 177.300 -0.105 0.000 1.262 118 P CA -0.170 62.852 63.100 -0.129 0.000 0.773 118 P CB 1.130 32.805 31.700 -0.041 0.000 0.879 119 L N 2.277 123.454 121.223 -0.076 0.000 2.357 119 L HA 0.330 4.670 4.340 0.000 0.000 0.273 119 L C 1.305 178.166 176.870 -0.015 0.000 1.080 119 L CA -0.358 54.458 54.840 -0.040 0.000 0.803 119 L CB 1.120 43.153 42.059 -0.045 0.000 1.174 119 L HN 0.396 nan 8.230 nan 0.000 0.443 120 S N 0.280 115.980 115.700 -0.001 0.000 2.448 120 S HA 0.270 4.740 4.470 0.000 0.000 0.271 120 S C -0.131 174.456 174.600 -0.022 0.000 1.145 120 S CA -0.502 57.697 58.200 -0.001 0.000 1.022 120 S CB 0.693 63.901 63.200 0.013 0.000 1.202 120 S HN 0.720 nan 8.310 nan 0.000 0.479 121 E N 0.000 120.188 120.200 -0.020 0.000 2.725 121 E HA 0.000 4.350 4.350 0.000 0.000 0.291 121 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 121 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440