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 3el4_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.713 31.700 0.023 0.000 0.726 2 Q N 0.549 120.354 119.800 0.009 0.000 2.316 2 Q HA 0.692 5.031 4.340 -0.002 0.000 0.264 2 Q C -1.067 174.937 176.000 0.007 0.000 0.987 2 Q CA -0.707 55.099 55.803 0.005 0.000 0.852 2 Q CB 1.179 29.925 28.738 0.014 0.000 1.287 2 Q HN 0.380 nan 8.270 nan 0.000 0.448 3 I N 3.688 124.254 120.570 -0.006 0.000 2.389 3 I HA 0.279 4.448 4.170 -0.002 0.000 0.288 3 I C 0.291 176.390 176.117 -0.029 0.000 0.999 3 I CA -0.784 60.512 61.300 -0.007 0.000 1.129 3 I CB 1.862 39.852 38.000 -0.017 0.000 1.288 3 I HN 0.685 nan 8.210 nan 0.000 0.444 4 T N 3.589 118.133 114.554 -0.016 0.000 2.849 4 T HA 0.480 4.829 4.350 -0.002 0.000 0.284 4 T C 0.450 175.053 174.700 -0.161 0.000 1.004 4 T CA -0.638 61.400 62.100 -0.104 0.000 1.021 4 T CB 1.410 70.277 68.868 -0.001 0.000 1.013 4 T HN 0.472 nan 8.240 nan 0.000 0.527 5 L N 0.286 121.292 121.223 -0.362 0.000 2.872 5 L HA 0.318 4.657 4.340 -0.002 0.000 0.245 5 L C 1.102 177.836 176.870 -0.228 0.000 1.211 5 L CA -0.582 54.098 54.840 -0.266 0.000 1.013 5 L CB -0.386 41.516 42.059 -0.262 0.000 1.326 5 L HN 0.778 nan 8.230 nan 0.000 0.525 6 W N 1.391 122.684 121.300 -0.012 0.000 2.374 6 W HA -0.085 4.573 4.660 -0.004 0.000 0.288 6 W C 1.545 178.056 176.519 -0.012 0.000 1.218 6 W CA 0.663 58.001 57.345 -0.012 0.000 1.245 6 W CB -0.016 29.439 29.460 -0.008 0.000 1.126 6 W HN 0.086 nan 8.180 nan 0.000 0.545 7 K N 0.829 121.342 120.400 0.188 0.000 2.352 7 K HA 0.543 4.862 4.320 -0.002 0.000 0.240 7 K C -0.254 176.372 176.600 0.045 0.000 1.017 7 K CA -1.076 55.274 56.287 0.104 0.000 0.851 7 K CB 0.415 32.974 32.500 0.099 0.000 1.261 7 K HN -0.051 nan 8.250 nan 0.000 0.451 8 R N 2.081 122.597 120.500 0.027 0.000 2.538 8 R HA 0.097 4.436 4.340 -0.002 0.000 0.282 8 R C -1.883 174.419 176.300 0.004 0.000 1.009 8 R CA -1.169 54.934 56.100 0.005 0.000 1.063 8 R CB 0.326 30.628 30.300 0.003 0.000 0.945 8 R HN 0.510 nan 8.270 nan 0.000 0.414 9 P HA 0.037 nan 4.420 nan 0.000 0.249 9 P C -0.688 176.607 177.300 -0.009 0.000 1.737 9 P CA 0.291 63.384 63.100 -0.011 0.000 1.128 9 P CB 0.109 31.794 31.700 -0.026 0.000 1.942 10 L N 3.262 124.484 121.223 -0.001 0.000 2.292 10 L HA 0.483 4.822 4.340 -0.002 0.000 0.284 10 L C 0.867 177.738 176.870 0.001 0.000 1.065 10 L CA -0.785 54.054 54.840 -0.001 0.000 0.806 10 L CB 1.598 43.658 42.059 0.002 0.000 1.175 10 L HN 0.125 nan 8.230 nan 0.000 0.431 11 V N -0.632 119.281 119.914 -0.002 0.000 3.160 11 V HA 0.606 4.725 4.120 -0.002 0.000 0.310 11 V C -0.170 175.925 176.094 0.002 0.000 1.181 11 V CA -0.673 61.628 62.300 0.001 0.000 1.047 11 V CB 1.946 33.768 31.823 -0.002 0.000 1.068 11 V HN 0.622 nan 8.190 nan 0.000 0.441 12 T N 3.934 118.492 114.554 0.007 0.000 2.806 12 T HA 0.700 5.049 4.350 -0.002 0.000 0.290 12 T C -0.015 174.690 174.700 0.008 0.000 0.966 12 T CA 0.055 62.159 62.100 0.006 0.000 1.060 12 T CB 0.532 69.405 68.868 0.009 0.000 0.927 12 T HN 0.928 nan 8.240 nan 0.000 0.485 13 I N 0.250 120.822 120.570 0.003 0.000 2.846 13 I HA 0.788 4.957 4.170 -0.002 0.000 0.307 13 I C -0.451 175.665 176.117 -0.000 0.000 1.053 13 I CA -1.531 59.771 61.300 0.004 0.000 1.050 13 I CB 2.254 40.253 38.000 -0.002 0.000 1.239 13 I HN 0.423 nan 8.210 nan 0.000 0.439 14 R N 4.825 125.326 120.500 0.001 0.000 2.451 14 R HA 0.744 5.083 4.340 -0.002 0.000 0.307 14 R C -1.939 174.355 176.300 -0.010 0.000 0.965 14 R CA -0.575 55.523 56.100 -0.004 0.000 0.865 14 R CB 1.655 31.955 30.300 0.000 0.000 1.174 14 R HN 0.932 nan 8.270 nan 0.000 0.455 15 I N 3.102 123.660 120.570 -0.020 0.000 2.656 15 I HA 0.400 4.569 4.170 -0.002 0.000 0.292 15 I C 0.359 176.451 176.117 -0.042 0.000 1.144 15 I CA -0.054 61.228 61.300 -0.031 0.000 1.038 15 I CB 2.057 40.032 38.000 -0.040 0.000 1.244 15 I HN 0.892 nan 8.210 nan 0.000 0.420 16 G N 4.720 113.494 108.800 -0.044 0.000 2.341 16 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.292 16 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.292 16 G C 0.921 175.800 174.900 -0.035 0.000 1.021 16 G CA 0.543 45.614 45.100 -0.049 0.000 0.905 16 G HN 2.126 nan 8.290 nan 0.000 0.508 17 G N -3.248 105.537 108.800 -0.024 0.000 2.272 17 G HA2 0.448 4.407 3.960 -0.002 0.000 0.280 17 G HA3 0.448 4.407 3.960 -0.002 0.000 0.280 17 G C 0.135 175.023 174.900 -0.020 0.000 1.067 17 G CA 1.451 46.540 45.100 -0.018 0.000 0.902 17 G HN 2.580 nan 8.290 nan 0.000 0.500 18 Q N -0.431 119.356 119.800 -0.022 0.000 2.353 18 Q HA 0.789 5.128 4.340 -0.002 0.000 0.275 18 Q C -0.678 175.311 176.000 -0.018 0.000 1.029 18 Q CA -0.609 55.182 55.803 -0.021 0.000 0.848 18 Q CB 1.341 30.061 28.738 -0.029 0.000 1.390 18 Q HN 0.923 nan 8.270 nan 0.000 0.401 19 L N 2.008 123.223 121.223 -0.014 0.000 2.295 19 L HA 0.714 5.053 4.340 -0.002 0.000 0.285 19 L C -0.033 176.830 176.870 -0.012 0.000 1.035 19 L CA -0.629 54.205 54.840 -0.010 0.000 0.806 19 L CB 1.619 43.675 42.059 -0.006 0.000 1.214 19 L HN 0.770 nan 8.230 nan 0.000 0.426 20 K N 2.154 122.547 120.400 -0.011 0.000 2.495 20 K HA 0.501 4.820 4.320 -0.002 0.000 0.268 20 K C -1.198 175.397 176.600 -0.008 0.000 1.008 20 K CA -0.950 55.330 56.287 -0.012 0.000 0.882 20 K CB 2.617 35.106 32.500 -0.018 0.000 1.443 20 K HN 0.451 nan 8.250 nan 0.000 0.447 21 E N 0.505 120.700 120.200 -0.009 0.000 2.204 21 E HA 0.577 4.926 4.350 -0.002 0.000 0.276 21 E C -1.223 175.372 176.600 -0.009 0.000 0.974 21 E CA -0.723 55.673 56.400 -0.006 0.000 0.815 21 E CB 1.907 31.604 29.700 -0.004 0.000 1.119 21 E HN 0.556 nan 8.360 nan 0.000 0.393 22 A N 2.548 125.363 122.820 -0.008 0.000 2.539 22 A HA 0.511 4.830 4.320 -0.002 0.000 0.296 22 A C -1.606 175.971 177.584 -0.011 0.000 1.073 22 A CA -0.724 51.307 52.037 -0.011 0.000 0.700 22 A CB 1.198 20.192 19.000 -0.011 0.000 1.296 22 A HN 0.478 nan 8.150 nan 0.000 0.405 23 L N 1.746 122.961 121.223 -0.014 0.000 2.276 23 L HA 0.514 4.853 4.340 -0.002 0.000 0.286 23 L C -0.673 176.186 176.870 -0.019 0.000 1.061 23 L CA -0.198 54.633 54.840 -0.016 0.000 0.807 23 L CB 0.564 42.613 42.059 -0.017 0.000 1.177 23 L HN 0.580 nan 8.230 nan 0.000 0.429 24 L N 5.185 126.395 121.223 -0.022 0.000 2.385 24 L HA 0.245 4.584 4.340 -0.002 0.000 0.281 24 L C -0.313 176.540 176.870 -0.028 0.000 1.106 24 L CA 0.029 54.853 54.840 -0.026 0.000 0.856 24 L CB 0.189 42.230 42.059 -0.030 0.000 1.186 24 L HN 0.585 nan 8.230 nan 0.000 0.453 25 D N 2.122 122.506 120.400 -0.026 0.000 2.464 25 D HA 0.102 4.742 4.640 -0.002 0.000 0.243 25 D C 1.223 177.507 176.300 -0.026 0.000 1.104 25 D CA -0.315 53.669 54.000 -0.027 0.000 0.883 25 D CB 1.441 42.225 40.800 -0.025 0.000 1.050 25 D HN 0.586 nan 8.370 nan 0.000 0.524 26 T N -0.396 114.141 114.554 -0.028 0.000 3.007 26 T HA 0.005 4.354 4.350 -0.002 0.000 0.270 26 T C 1.647 176.333 174.700 -0.022 0.000 1.107 26 T CA 0.657 62.743 62.100 -0.023 0.000 1.118 26 T CB 0.118 68.973 68.868 -0.022 0.000 0.889 26 T HN 0.286 nan 8.240 nan 0.000 0.506 27 G N 0.536 109.320 108.800 -0.028 0.000 3.042 27 G HA2 0.523 4.482 3.960 -0.002 0.000 0.212 27 G HA3 0.523 4.482 3.960 -0.002 0.000 0.212 27 G C 0.377 175.260 174.900 -0.029 0.000 1.166 27 G CA 0.007 45.089 45.100 -0.029 0.000 0.767 27 G HN 0.806 nan 8.290 nan 0.000 0.546 28 A N 0.269 123.074 122.820 -0.026 0.000 2.288 28 A HA 0.551 4.870 4.320 -0.002 0.000 0.320 28 A C 0.598 178.173 177.584 -0.016 0.000 1.217 28 A CA -0.496 51.526 52.037 -0.025 0.000 0.840 28 A CB 0.995 19.980 19.000 -0.024 0.000 1.179 28 A HN 0.025 nan 8.150 nan 0.000 0.504 29 D N 0.858 121.249 120.400 -0.015 0.000 2.144 29 D HA -0.044 4.595 4.640 -0.002 0.000 0.200 29 D C 0.100 176.401 176.300 0.001 0.000 0.978 29 D CA 1.491 55.488 54.000 -0.005 0.000 0.833 29 D CB 0.270 41.070 40.800 -0.001 0.000 0.961 29 D HN 0.640 nan 8.370 nan 0.000 0.470 30 D N -0.510 119.891 120.400 0.001 0.000 2.449 30 D HA 0.264 4.903 4.640 -0.002 0.000 0.250 30 D C -0.291 176.012 176.300 0.005 0.000 1.050 30 D CA -0.270 53.736 54.000 0.009 0.000 1.024 30 D CB 1.375 42.184 40.800 0.016 0.000 1.218 30 D HN -0.257 nan 8.370 nan 0.000 0.566 31 T N 0.570 115.132 114.554 0.013 0.000 2.758 31 T HA 0.439 4.788 4.350 -0.002 0.000 0.285 31 T C -0.278 174.429 174.700 0.012 0.000 0.981 31 T CA -0.518 61.587 62.100 0.009 0.000 0.965 31 T CB 0.905 69.781 68.868 0.013 0.000 0.927 31 T HN 0.040 nan 8.240 nan 0.000 0.448 32 V N 5.657 125.573 119.914 0.002 0.000 2.444 32 V HA 0.544 4.663 4.120 -0.002 0.000 0.294 32 V C -0.338 175.752 176.094 -0.007 0.000 1.022 32 V CA -0.869 61.432 62.300 0.002 0.000 0.850 32 V CB 1.442 33.262 31.823 -0.005 0.000 0.992 32 V HN 0.724 nan 8.190 nan 0.000 0.426 33 L N 2.861 124.078 121.223 -0.009 0.000 2.333 33 L HA 0.603 4.942 4.340 -0.002 0.000 0.269 33 L C 0.412 177.265 176.870 -0.028 0.000 1.010 33 L CA -0.873 53.953 54.840 -0.023 0.000 0.818 33 L CB 1.987 44.025 42.059 -0.035 0.000 1.306 33 L HN 0.598 nan 8.230 nan 0.000 0.430 34 E N 0.556 120.738 120.200 -0.031 0.000 2.438 34 E HA -0.046 4.303 4.350 -0.002 0.000 0.261 34 E C -0.428 176.146 176.600 -0.043 0.000 1.103 34 E CA -0.193 56.188 56.400 -0.032 0.000 0.959 34 E CB 0.407 30.090 29.700 -0.030 0.000 0.958 34 E HN 0.340 nan 8.360 nan 0.000 0.447 35 E N 2.439 122.614 120.200 -0.042 0.000 2.558 35 E HA -0.025 4.324 4.350 -0.002 0.000 0.255 35 E C -0.779 175.785 176.600 -0.059 0.000 0.968 35 E CA 0.712 57.081 56.400 -0.053 0.000 0.939 35 E CB 0.059 29.732 29.700 -0.046 0.000 0.921 35 E HN 0.439 nan 8.360 nan 0.000 0.477 36 M N 2.664 122.217 119.600 -0.079 0.000 2.413 36 M HA 0.419 4.899 4.480 -0.002 0.000 0.287 36 M C -1.071 175.166 176.300 -0.106 0.000 1.186 36 M CA -0.967 54.281 55.300 -0.087 0.000 0.927 36 M CB 1.673 34.214 32.600 -0.098 0.000 1.715 36 M HN 0.147 nan 8.290 nan 0.000 0.478 37 N N 2.948 121.601 118.700 -0.078 0.000 2.968 37 N HA 0.400 5.139 4.740 -0.002 0.000 0.271 37 N C -1.509 173.957 175.510 -0.073 0.000 1.174 37 N CA -0.060 52.956 53.050 -0.057 0.000 1.096 37 N CB -0.097 38.376 38.487 -0.023 0.000 1.403 37 N HN 0.695 nan 8.380 nan 0.000 0.522 38 L N 2.620 123.745 121.223 -0.164 0.000 2.371 38 L HA 0.471 4.810 4.340 -0.002 0.000 0.272 38 L C -1.458 175.407 176.870 -0.009 0.000 1.124 38 L CA -1.558 53.154 54.840 -0.215 0.000 0.816 38 L CB 0.852 42.549 42.059 -0.603 0.000 1.129 38 L HN 0.345 nan 8.230 nan 0.000 0.448 39 P HA 0.477 nan 4.420 nan 0.000 0.278 39 P C -0.273 177.177 177.300 0.251 0.000 1.266 39 P CA -0.018 63.169 63.100 0.144 0.000 0.807 39 P CB 1.548 33.296 31.700 0.080 0.000 1.094 40 G N -1.822 107.129 108.800 0.252 0.000 2.555 40 G HA2 0.347 4.306 3.960 -0.002 0.000 0.686 40 G HA3 0.347 4.306 3.960 -0.002 0.000 0.686 40 G C -0.539 174.527 174.900 0.276 0.000 1.275 40 G CA -0.286 44.965 45.100 0.252 0.000 0.871 40 G HN 0.667 nan 8.290 nan 0.000 0.603 41 K N 0.279 120.756 120.400 0.130 0.000 2.202 41 K HA 0.724 5.043 4.320 -0.002 0.000 0.264 41 K C 0.423 176.989 176.600 -0.057 0.000 1.010 41 K CA 0.735 57.010 56.287 -0.019 0.000 0.940 41 K CB 0.630 33.084 32.500 -0.077 0.000 0.983 41 K HN 1.949 nan 8.250 nan 0.000 0.475 42 W N 0.331 121.459 121.300 -0.287 0.000 3.118 42 W HA 0.580 5.240 4.660 0.000 0.000 0.328 42 W C -0.935 175.434 176.519 -0.250 0.000 1.239 42 W CA -1.052 56.013 57.345 -0.467 0.000 1.176 42 W CB 0.937 29.842 29.460 -0.924 0.000 1.433 42 W HN 0.717 nan 8.180 nan 0.000 0.562 43 K N 1.975 122.413 120.400 0.063 0.000 2.324 43 K HA 0.548 4.867 4.320 -0.002 0.000 0.253 43 K C -2.724 174.036 176.600 0.266 0.000 0.932 43 K CA -1.810 54.478 56.287 0.002 0.000 0.799 43 K CB 2.659 35.141 32.500 -0.031 0.000 1.154 43 K HN 0.050 nan 8.250 nan 0.000 0.425 44 P HA 0.104 nan 4.420 nan 0.000 0.271 44 P C -1.153 176.239 177.300 0.154 0.000 1.216 44 P CA -0.112 63.170 63.100 0.303 0.000 0.776 44 P CB 1.024 32.874 31.700 0.250 0.000 0.881 45 K N 2.198 122.678 120.400 0.133 0.000 2.536 45 K HA 0.550 4.869 4.320 -0.002 0.000 0.269 45 K C -1.154 175.508 176.600 0.103 0.000 0.965 45 K CA -0.806 55.541 56.287 0.100 0.000 0.860 45 K CB 1.695 34.252 32.500 0.094 0.000 1.423 45 K HN 0.356 nan 8.250 nan 0.000 0.438 46 M N 4.737 124.408 119.600 0.119 0.000 2.253 46 M HA 0.432 4.912 4.480 -0.002 0.000 0.314 46 M C -0.477 175.987 176.300 0.273 0.000 1.019 46 M CA -0.752 54.658 55.300 0.184 0.000 0.932 46 M CB 1.107 33.789 32.600 0.136 0.000 1.606 46 M HN 0.592 nan 8.290 nan 0.000 0.430 47 I N -0.585 120.136 120.570 0.252 0.000 2.785 47 I HA 1.043 5.212 4.170 -0.002 0.000 0.302 47 I C -0.178 175.861 176.117 -0.130 0.000 1.069 47 I CA -0.720 60.651 61.300 0.118 0.000 1.045 47 I CB 2.408 40.426 38.000 0.030 0.000 1.236 47 I HN 0.637 nan 8.210 nan 0.000 0.429 48 G N 1.659 110.126 108.800 -0.555 0.000 3.013 48 G HA2 0.893 4.852 3.960 -0.002 0.000 0.278 48 G HA3 0.893 4.852 3.960 -0.002 0.000 0.278 48 G C -0.696 173.911 174.900 -0.489 0.000 1.353 48 G CA -0.568 43.924 45.100 -1.014 0.000 1.043 48 G HN 1.183 nan 8.290 nan 0.000 0.523 49 G N -1.561 106.989 108.800 -0.418 0.000 2.450 49 G HA2 0.385 4.344 3.960 -0.002 0.000 0.273 49 G HA3 0.385 4.344 3.960 -0.002 0.000 0.273 49 G C -1.263 173.536 174.900 -0.168 0.000 1.221 49 G CA -0.733 44.234 45.100 -0.222 0.000 0.900 49 G HN 0.545 nan 8.290 nan 0.000 0.483 50 I N 2.049 122.556 120.570 -0.104 0.000 2.556 50 I HA 0.402 4.571 4.170 -0.002 0.000 0.284 50 I C 1.675 177.757 176.117 -0.059 0.000 1.114 50 I CA 2.012 63.271 61.300 -0.068 0.000 1.418 50 I CB 0.146 38.117 38.000 -0.048 0.000 1.394 50 I HN 1.639 nan 8.210 nan 0.000 0.552 51 G N 4.399 113.176 108.800 -0.039 0.000 2.308 51 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.221 51 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.221 51 G C 0.501 175.401 174.900 -0.001 0.000 1.032 51 G CA 0.067 45.156 45.100 -0.018 0.000 0.623 51 G HN 1.487 nan 8.290 nan 0.000 0.506 52 G N -1.147 107.633 108.800 -0.034 0.000 2.291 52 G HA2 0.493 4.452 3.960 -0.002 0.000 0.249 52 G HA3 0.493 4.452 3.960 -0.002 0.000 0.249 52 G C -1.088 173.769 174.900 -0.071 0.000 1.340 52 G CA -0.084 45.040 45.100 0.040 0.000 1.017 52 G HN 0.980 nan 8.290 nan 0.000 0.470 53 F N 0.790 120.742 119.950 0.003 0.000 2.523 53 F HA 0.842 5.368 4.527 -0.001 0.000 0.329 53 F C 0.831 176.633 175.800 0.004 0.000 1.061 53 F CA -0.637 57.366 58.000 0.004 0.000 0.967 53 F CB 1.968 40.972 39.000 0.007 0.000 1.218 53 F HN 0.614 nan 8.300 nan 0.000 0.480 54 I N -1.017 119.662 120.570 0.181 0.000 2.828 54 I HA 0.593 4.762 4.170 -0.002 0.000 0.302 54 I C -1.221 174.963 176.117 0.111 0.000 1.101 54 I CA -1.196 60.168 61.300 0.107 0.000 1.031 54 I CB 2.271 40.298 38.000 0.045 0.000 1.231 54 I HN 0.383 nan 8.210 nan 0.000 0.427 55 K N 3.416 123.861 120.400 0.074 0.000 2.234 55 K HA 0.653 4.972 4.320 -0.002 0.000 0.282 55 K C -0.685 175.935 176.600 0.033 0.000 1.039 55 K CA -0.508 55.817 56.287 0.063 0.000 0.928 55 K CB 1.477 34.006 32.500 0.049 0.000 1.039 55 K HN 0.611 nan 8.250 nan 0.000 0.470 56 V N 0.411 120.348 119.914 0.038 0.000 3.160 56 V HA 0.621 4.740 4.120 -0.002 0.000 0.310 56 V C -1.053 175.037 176.094 -0.008 0.000 1.181 56 V CA -1.250 61.052 62.300 0.004 0.000 1.047 56 V CB 1.992 33.831 31.823 0.028 0.000 1.068 56 V HN 0.693 nan 8.190 nan 0.000 0.441 57 R N 1.471 121.925 120.500 -0.076 0.000 2.338 57 R HA 0.492 4.831 4.340 -0.002 0.000 0.317 57 R C -0.735 175.581 176.300 0.027 0.000 0.968 57 R CA -0.477 55.545 56.100 -0.130 0.000 0.849 57 R CB 1.886 31.784 30.300 -0.670 0.000 1.128 57 R HN 0.889 nan 8.270 nan 0.000 0.448 58 Q N 3.530 123.375 119.800 0.075 0.000 2.331 58 Q HA 0.197 4.536 4.340 -0.002 0.000 0.257 58 Q C -1.429 174.583 176.000 0.019 0.000 0.957 58 Q CA -0.402 55.455 55.803 0.091 0.000 0.923 58 Q CB 0.691 29.483 28.738 0.090 0.000 1.212 58 Q HN 0.507 nan 8.270 nan 0.000 0.443 59 Y N 2.329 122.696 120.300 0.112 0.000 2.341 59 Y HA 0.323 4.871 4.550 -0.003 0.000 0.337 59 Y C -0.068 175.876 175.900 0.073 0.000 1.014 59 Y CA -0.690 57.476 58.100 0.109 0.000 1.111 59 Y CB 1.467 39.975 38.460 0.080 0.000 1.194 59 Y HN 0.563 nan 8.280 nan 0.000 0.462 60 D N 2.441 122.957 120.400 0.194 0.000 2.272 60 D HA 0.165 4.804 4.640 -0.002 0.000 0.247 60 D C -0.306 176.061 176.300 0.111 0.000 0.990 60 D CA -0.284 53.790 54.000 0.123 0.000 0.931 60 D CB 1.351 42.198 40.800 0.079 0.000 1.195 60 D HN 0.478 nan 8.370 nan 0.000 0.477 61 Q N 0.188 120.035 119.800 0.078 0.000 2.453 61 Q HA -0.164 4.175 4.340 -0.002 0.000 0.294 61 Q C -0.518 175.519 176.000 0.062 0.000 1.295 61 Q CA 0.658 56.497 55.803 0.061 0.000 0.853 61 Q CB -1.191 27.579 28.738 0.054 0.000 1.193 61 Q HN 0.422 nan 8.270 nan 0.000 0.461 62 I N 1.131 121.738 120.570 0.063 0.000 2.342 62 I HA 0.266 4.435 4.170 -0.002 0.000 0.291 62 I C -1.845 174.287 176.117 0.025 0.000 1.010 62 I CA -2.354 58.971 61.300 0.042 0.000 1.308 62 I CB 0.793 38.812 38.000 0.031 0.000 1.400 62 I HN -0.152 nan 8.210 nan 0.000 0.488 63 P HA 0.380 nan 4.420 nan 0.000 0.276 63 P C -0.479 176.826 177.300 0.007 0.000 1.235 63 P CA -0.062 63.046 63.100 0.014 0.000 0.772 63 P CB 1.027 32.734 31.700 0.011 0.000 0.871 64 I N 1.366 121.943 120.570 0.012 0.000 2.607 64 I HA 0.311 4.480 4.170 -0.002 0.000 0.290 64 I C -0.934 175.195 176.117 0.019 0.000 1.129 64 I CA -0.883 60.423 61.300 0.009 0.000 1.042 64 I CB 2.023 40.027 38.000 0.007 0.000 1.242 64 I HN 0.222 nan 8.210 nan 0.000 0.421 65 E N 7.933 128.144 120.200 0.018 0.000 2.133 65 E HA 0.494 4.843 4.350 -0.002 0.000 0.274 65 E C -1.463 175.160 176.600 0.037 0.000 0.930 65 E CA -0.658 55.761 56.400 0.032 0.000 0.770 65 E CB 1.374 31.088 29.700 0.023 0.000 1.104 65 E HN 0.547 nan 8.360 nan 0.000 0.403 66 I N 4.800 125.406 120.570 0.059 0.000 2.354 66 I HA 0.157 4.326 4.170 -0.002 0.000 0.286 66 I C 0.108 176.271 176.117 0.078 0.000 1.007 66 I CA -0.733 60.595 61.300 0.047 0.000 1.167 66 I CB 1.376 39.390 38.000 0.022 0.000 1.320 66 I HN 0.784 nan 8.210 nan 0.000 0.458 67 C N 5.659 124.996 119.300 0.061 0.000 4.268 67 C HA -0.199 4.260 4.460 -0.002 0.000 0.299 67 C C 1.580 176.668 174.990 0.163 0.000 1.429 67 C CA 0.819 59.886 59.018 0.082 0.000 2.018 67 C CB -2.228 25.541 27.740 0.047 0.000 1.277 67 C HN 1.318 nan 8.230 nan 0.000 0.767 68 G N -1.010 107.861 108.800 0.120 0.000 2.175 68 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.244 68 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.244 68 G C -0.104 174.818 174.900 0.037 0.000 0.982 68 G CA 0.532 45.678 45.100 0.077 0.000 0.641 68 G HN 0.960 nan 8.290 nan 0.000 0.527 69 H N 1.064 120.135 119.070 0.001 0.000 2.476 69 H HA 0.358 4.913 4.556 -0.001 0.000 0.328 69 H C 0.201 175.530 175.328 0.001 0.000 1.073 69 H CA -0.533 55.516 56.048 0.002 0.000 1.229 69 H CB 1.069 30.832 29.762 0.002 0.000 1.432 69 H HN 0.209 nan 8.280 nan 0.000 0.477 70 K N 1.712 122.155 120.400 0.072 0.000 2.237 70 K HA 0.556 4.875 4.320 -0.002 0.000 0.270 70 K C -0.375 176.258 176.600 0.056 0.000 1.015 70 K CA -0.328 55.987 56.287 0.047 0.000 0.949 70 K CB 1.117 33.627 32.500 0.017 0.000 0.976 70 K HN 0.629 nan 8.250 nan 0.000 0.472 71 A N 2.387 125.231 122.820 0.041 0.000 2.599 71 A HA 0.770 5.089 4.320 -0.002 0.000 0.290 71 A C -1.713 175.887 177.584 0.027 0.000 1.101 71 A CA -0.753 51.305 52.037 0.036 0.000 0.674 71 A CB 1.358 20.380 19.000 0.036 0.000 1.277 71 A HN 0.724 nan 8.150 nan 0.000 0.419 72 I N -0.260 120.326 120.570 0.027 0.000 2.710 72 I HA 0.663 4.832 4.170 -0.002 0.000 0.290 72 I C -0.181 175.954 176.117 0.030 0.000 1.318 72 I CA 0.512 61.828 61.300 0.027 0.000 1.045 72 I CB 1.918 39.934 38.000 0.026 0.000 1.307 72 I HN 1.536 nan 8.210 nan 0.000 0.424 73 G N 3.702 112.523 108.800 0.035 0.000 2.348 73 G HA2 0.287 4.246 3.960 -0.002 0.000 0.296 73 G HA3 0.287 4.246 3.960 -0.002 0.000 0.296 73 G C -1.394 173.538 174.900 0.054 0.000 1.258 73 G CA -0.486 44.637 45.100 0.040 0.000 0.868 73 G HN 0.442 nan 8.290 nan 0.000 0.488 74 T N 0.798 115.386 114.554 0.056 0.000 2.832 74 T HA 0.529 4.878 4.350 -0.002 0.000 0.296 74 T C 0.302 175.047 174.700 0.075 0.000 0.968 74 T CA 0.154 62.300 62.100 0.075 0.000 1.107 74 T CB 0.926 69.834 68.868 0.066 0.000 0.916 74 T HN 1.457 nan 8.240 nan 0.000 0.517 75 V N 2.299 122.276 119.914 0.105 0.000 2.735 75 V HA 0.731 4.850 4.120 -0.002 0.000 0.310 75 V C -0.826 175.351 176.094 0.138 0.000 1.061 75 V CA -1.206 61.147 62.300 0.088 0.000 0.913 75 V CB 1.532 33.386 31.823 0.050 0.000 1.005 75 V HN 0.742 nan 8.190 nan 0.000 0.428 76 L N 4.085 125.366 121.223 0.096 0.000 2.322 76 L HA 0.748 5.087 4.340 -0.002 0.000 0.281 76 L C -0.679 176.236 176.870 0.075 0.000 1.014 76 L CA -0.863 54.039 54.840 0.103 0.000 0.815 76 L CB 1.997 44.096 42.059 0.066 0.000 1.247 76 L HN 0.520 nan 8.230 nan 0.000 0.421 77 V N 2.011 121.980 119.914 0.091 0.000 2.448 77 V HA 0.920 5.039 4.120 -0.002 0.000 0.295 77 V C 0.365 176.451 176.094 -0.014 0.000 1.025 77 V CA -0.214 62.102 62.300 0.028 0.000 0.859 77 V CB 1.369 33.212 31.823 0.035 0.000 0.988 77 V HN 0.993 nan 8.190 nan 0.000 0.431 78 G N 4.860 113.645 108.800 -0.025 0.000 2.554 78 G HA2 0.528 4.487 3.960 -0.002 0.000 0.306 78 G HA3 0.528 4.487 3.960 -0.002 0.000 0.306 78 G C -3.169 171.715 174.900 -0.027 0.000 1.320 78 G CA -0.686 44.395 45.100 -0.032 0.000 0.800 78 G HN 0.409 nan 8.290 nan 0.000 0.481 79 P HA 0.206 nan 4.420 nan 0.000 0.237 79 P C -0.226 177.066 177.300 -0.014 0.000 1.788 79 P CA 0.402 63.492 63.100 -0.017 0.000 1.061 79 P CB 0.216 31.909 31.700 -0.012 0.000 1.967 80 T N 2.639 117.183 114.554 -0.017 0.000 2.859 80 T HA 0.405 4.754 4.350 -0.002 0.000 0.281 80 T C -1.273 173.417 174.700 -0.017 0.000 1.005 80 T CA -2.259 59.831 62.100 -0.017 0.000 1.025 80 T CB 1.177 70.034 68.868 -0.018 0.000 0.977 80 T HN 0.077 nan 8.240 nan 0.000 0.458 81 P HA 0.124 nan 4.420 nan 0.000 0.233 81 P C 0.327 177.618 177.300 -0.015 0.000 1.167 81 P CA 0.487 63.579 63.100 -0.014 0.000 0.770 81 P CB 0.294 31.987 31.700 -0.013 0.000 0.837 82 T N -0.225 114.319 114.554 -0.016 0.000 2.932 82 T HA 0.258 4.607 4.350 -0.002 0.000 0.318 82 T C -1.112 173.578 174.700 -0.017 0.000 1.265 82 T CA -0.796 61.294 62.100 -0.016 0.000 1.036 82 T CB 0.847 69.706 68.868 -0.015 0.000 1.209 82 T HN -0.228 nan 8.240 nan 0.000 0.484 83 N N 2.294 120.984 118.700 -0.017 0.000 2.470 83 N HA 0.366 5.105 4.740 -0.002 0.000 0.268 83 N C -0.791 174.709 175.510 -0.016 0.000 1.136 83 N CA -0.067 52.973 53.050 -0.017 0.000 0.961 83 N CB 1.467 39.943 38.487 -0.018 0.000 1.067 83 N HN 0.360 nan 8.380 nan 0.000 0.468 84 V N 3.919 123.824 119.914 -0.016 0.000 2.487 84 V HA 0.332 4.451 4.120 -0.002 0.000 0.298 84 V C -0.063 176.024 176.094 -0.013 0.000 1.028 84 V CA -0.792 61.499 62.300 -0.016 0.000 0.860 84 V CB 1.860 33.672 31.823 -0.018 0.000 0.991 84 V HN 0.434 nan 8.190 nan 0.000 0.427 85 I N 4.944 125.506 120.570 -0.013 0.000 2.291 85 I HA 0.431 4.600 4.170 -0.002 0.000 0.290 85 I C 0.952 177.062 176.117 -0.012 0.000 1.050 85 I CA 0.219 61.512 61.300 -0.011 0.000 1.245 85 I CB 0.803 38.795 38.000 -0.013 0.000 1.405 85 I HN 0.673 nan 8.210 nan 0.000 0.478 86 G N 5.655 114.450 108.800 -0.008 0.000 2.557 86 G HA2 0.330 4.289 3.960 -0.002 0.000 0.292 86 G HA3 0.330 4.289 3.960 -0.002 0.000 0.292 86 G C 0.927 175.823 174.900 -0.006 0.000 1.237 86 G CA -0.522 44.573 45.100 -0.008 0.000 0.978 86 G HN 0.578 nan 8.290 nan 0.000 0.498 87 R N 0.163 120.659 120.500 -0.005 0.000 2.159 87 R HA -0.147 4.192 4.340 -0.002 0.000 0.237 87 R C 2.384 178.685 176.300 0.002 0.000 1.131 87 R CA 1.457 57.555 56.100 -0.003 0.000 0.982 87 R CB -0.182 30.117 30.300 -0.002 0.000 0.868 87 R HN 0.717 nan 8.270 nan 0.000 0.453 88 N N 1.196 119.900 118.700 0.006 0.000 2.205 88 N HA -0.195 4.544 4.740 -0.002 0.000 0.186 88 N C 1.541 177.058 175.510 0.011 0.000 1.015 88 N CA 1.458 54.515 53.050 0.011 0.000 0.862 88 N CB -0.237 38.260 38.487 0.017 0.000 0.986 88 N HN 0.308 nan 8.380 nan 0.000 0.429 89 L N -0.181 121.046 121.223 0.008 0.000 2.357 89 L HA 0.213 4.552 4.340 -0.002 0.000 0.211 89 L C 2.457 179.327 176.870 0.000 0.000 1.075 89 L CA 0.007 54.852 54.840 0.008 0.000 0.830 89 L CB -0.147 41.917 42.059 0.008 0.000 0.996 89 L HN -0.012 nan 8.230 nan 0.000 0.467 90 L N 0.210 121.429 121.223 -0.007 0.000 2.079 90 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 90 L C 2.818 179.680 176.870 -0.015 0.000 1.081 90 L CA 1.986 56.816 54.840 -0.018 0.000 0.752 90 L CB -1.048 40.999 42.059 -0.019 0.000 0.896 90 L HN 0.449 nan 8.230 nan 0.000 0.433 91 T N -3.415 111.136 114.554 -0.005 0.000 2.833 91 T HA -0.237 4.112 4.350 -0.002 0.000 0.269 91 T C 1.750 176.453 174.700 0.005 0.000 1.054 91 T CA 1.052 63.151 62.100 -0.001 0.000 1.135 91 T CB -0.280 68.590 68.868 0.004 0.000 0.869 91 T HN 0.386 nan 8.240 nan 0.000 0.466 92 Q N 0.886 120.692 119.800 0.009 0.000 2.224 92 Q HA 0.104 4.443 4.340 -0.002 0.000 0.203 92 Q C 2.202 178.220 176.000 0.030 0.000 0.970 92 Q CA 1.253 57.068 55.803 0.020 0.000 0.865 92 Q CB -0.373 28.379 28.738 0.024 0.000 0.922 92 Q HN 0.856 nan 8.270 nan 0.000 0.445 93 I N -4.044 116.533 120.570 0.012 0.000 3.861 93 I HA 0.386 4.555 4.170 -0.002 0.000 0.329 93 I C 0.652 176.752 176.117 -0.028 0.000 1.321 93 I CA 0.283 61.587 61.300 0.008 0.000 1.126 93 I CB -0.137 37.821 38.000 -0.070 0.000 1.018 93 I HN 0.109 nan 8.210 nan 0.000 0.407 94 G N 1.709 110.504 108.800 -0.008 0.000 2.246 94 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.273 94 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.273 94 G C 0.160 175.040 174.900 -0.033 0.000 1.055 94 G CA 0.179 45.273 45.100 -0.010 0.000 0.851 94 G HN 0.623 nan 8.290 nan 0.000 0.500 95 C N 1.633 120.907 119.300 -0.044 0.000 2.527 95 C HA 0.848 5.307 4.460 -0.002 0.000 0.396 95 C C 1.115 176.090 174.990 -0.025 0.000 1.289 95 C CA 0.696 59.685 59.018 -0.048 0.000 2.047 95 C CB -0.152 27.555 27.740 -0.056 0.000 2.568 95 C HN 1.116 nan 8.230 nan 0.000 0.573 96 T N 4.498 119.040 114.554 -0.020 0.000 2.896 96 T HA 0.590 4.939 4.350 -0.002 0.000 0.297 96 T C -0.921 173.783 174.700 0.005 0.000 1.108 96 T CA -0.796 61.301 62.100 -0.006 0.000 1.004 96 T CB 1.014 69.877 68.868 -0.007 0.000 1.159 96 T HN 0.614 nan 8.240 nan 0.000 0.499 97 L N 1.952 123.191 121.223 0.028 0.000 2.309 97 L HA 0.593 4.932 4.340 -0.002 0.000 0.282 97 L C -0.665 176.263 176.870 0.097 0.000 1.036 97 L CA -0.829 54.051 54.840 0.066 0.000 0.806 97 L CB 1.227 43.343 42.059 0.095 0.000 1.220 97 L HN 0.758 nan 8.230 nan 0.000 0.429 98 N N 3.352 122.126 118.700 0.124 0.000 2.260 98 N HA 0.757 5.496 4.740 -0.002 0.000 0.293 98 N C -1.164 174.485 175.510 0.232 0.000 1.058 98 N CA -0.482 52.625 53.050 0.095 0.000 0.824 98 N CB 2.155 40.654 38.487 0.020 0.000 1.551 98 N HN 0.400 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.929 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574