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 3ekx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.719 31.700 0.031 0.000 0.726 2 Q N 0.577 120.387 119.800 0.015 0.000 2.293 2 Q HA 0.705 5.044 4.340 -0.002 0.000 0.261 2 Q C -1.191 174.819 176.000 0.017 0.000 0.960 2 Q CA -0.723 55.087 55.803 0.012 0.000 0.882 2 Q CB 1.197 29.947 28.738 0.020 0.000 1.275 2 Q HN 0.406 nan 8.270 nan 0.000 0.445 3 I N 3.703 124.277 120.570 0.007 0.000 2.410 3 I HA 0.252 4.421 4.170 -0.002 0.000 0.286 3 I C 0.342 176.457 176.117 -0.003 0.000 1.009 3 I CA -0.662 60.644 61.300 0.010 0.000 1.111 3 I CB 1.968 39.967 38.000 -0.000 0.000 1.262 3 I HN 0.732 nan 8.210 nan 0.000 0.443 4 T N 3.547 118.111 114.554 0.018 0.000 2.754 4 T HA 0.452 4.801 4.350 -0.002 0.000 0.286 4 T C 0.456 175.101 174.700 -0.092 0.000 0.997 4 T CA -0.486 61.588 62.100 -0.043 0.000 0.982 4 T CB 1.160 70.064 68.868 0.061 0.000 1.027 4 T HN 0.483 nan 8.240 nan 0.000 0.529 5 L N -0.407 120.653 121.223 -0.273 0.000 3.066 5 L HA 0.330 4.669 4.340 -0.002 0.000 0.265 5 L C 1.244 177.984 176.870 -0.216 0.000 1.232 5 L CA -0.591 54.118 54.840 -0.217 0.000 1.031 5 L CB -0.189 41.730 42.059 -0.235 0.000 1.379 5 L HN 0.771 nan 8.230 nan 0.000 0.563 6 W N 1.724 123.017 121.300 -0.012 0.000 2.342 6 W HA -0.162 4.497 4.660 -0.002 0.000 0.297 6 W C 1.618 178.130 176.519 -0.012 0.000 1.213 6 W CA 1.012 58.350 57.345 -0.012 0.000 1.251 6 W CB -0.045 29.410 29.460 -0.008 0.000 1.136 6 W HN 0.101 nan 8.180 nan 0.000 0.526 7 K N 0.707 121.230 120.400 0.206 0.000 2.352 7 K HA 0.528 4.847 4.320 -0.002 0.000 0.240 7 K C -0.256 176.375 176.600 0.052 0.000 1.017 7 K CA -1.044 55.310 56.287 0.112 0.000 0.851 7 K CB 0.300 32.860 32.500 0.101 0.000 1.261 7 K HN -0.056 nan 8.250 nan 0.000 0.451 8 R N 2.037 122.556 120.500 0.032 0.000 2.502 8 R HA 0.073 4.412 4.340 -0.002 0.000 0.292 8 R C -1.896 174.411 176.300 0.011 0.000 0.998 8 R CA -1.111 54.996 56.100 0.011 0.000 1.056 8 R CB 0.303 30.608 30.300 0.008 0.000 0.939 8 R HN 0.497 nan 8.270 nan 0.000 0.411 9 P HA 0.045 nan 4.420 nan 0.000 0.249 9 P C -0.733 176.566 177.300 -0.000 0.000 1.737 9 P CA 0.254 63.354 63.100 -0.001 0.000 1.128 9 P CB 0.129 31.820 31.700 -0.015 0.000 1.942 10 L N 3.491 124.718 121.223 0.006 0.000 2.312 10 L HA 0.525 4.864 4.340 -0.002 0.000 0.281 10 L C 0.845 177.719 176.870 0.006 0.000 1.070 10 L CA -0.852 53.991 54.840 0.004 0.000 0.805 10 L CB 1.657 43.720 42.059 0.006 0.000 1.174 10 L HN 0.133 nan 8.230 nan 0.000 0.434 11 V N -0.877 119.039 119.914 0.004 0.000 3.130 11 V HA 0.607 4.726 4.120 -0.002 0.000 0.310 11 V C -0.122 175.976 176.094 0.008 0.000 1.158 11 V CA -0.691 61.614 62.300 0.008 0.000 1.029 11 V CB 1.884 33.711 31.823 0.006 0.000 1.057 11 V HN 0.638 nan 8.190 nan 0.000 0.436 12 T N 4.127 118.688 114.554 0.012 0.000 2.832 12 T HA 0.656 5.005 4.350 -0.002 0.000 0.296 12 T C 0.046 174.753 174.700 0.012 0.000 0.968 12 T CA 0.131 62.237 62.100 0.010 0.000 1.107 12 T CB 0.487 69.362 68.868 0.011 0.000 0.916 12 T HN 0.952 nan 8.240 nan 0.000 0.517 13 I N 0.222 120.796 120.570 0.006 0.000 2.797 13 I HA 0.799 4.968 4.170 -0.002 0.000 0.307 13 I C -0.408 175.710 176.117 0.002 0.000 1.033 13 I CA -1.498 59.806 61.300 0.007 0.000 1.071 13 I CB 2.138 40.139 38.000 0.001 0.000 1.255 13 I HN 0.412 nan 8.210 nan 0.000 0.445 14 R N 4.551 125.053 120.500 0.003 0.000 2.480 14 R HA 0.747 5.086 4.340 -0.002 0.000 0.306 14 R C -1.844 174.451 176.300 -0.008 0.000 0.958 14 R CA -0.643 55.455 56.100 -0.003 0.000 0.861 14 R CB 1.852 32.153 30.300 0.000 0.000 1.171 14 R HN 0.908 nan 8.270 nan 0.000 0.445 15 I N 3.222 123.781 120.570 -0.018 0.000 2.569 15 I HA 0.407 4.576 4.170 -0.002 0.000 0.290 15 I C 0.378 176.475 176.117 -0.034 0.000 1.088 15 I CA 0.067 61.351 61.300 -0.028 0.000 1.047 15 I CB 2.001 39.977 38.000 -0.040 0.000 1.237 15 I HN 0.892 nan 8.210 nan 0.000 0.421 16 G N 4.656 113.437 108.800 -0.032 0.000 2.249 16 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.273 16 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.273 16 G C 1.063 175.951 174.900 -0.020 0.000 1.036 16 G CA 0.455 45.537 45.100 -0.030 0.000 0.824 16 G HN 2.055 nan 8.290 nan 0.000 0.504 17 G N -1.404 107.387 108.800 -0.015 0.000 2.205 17 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.269 17 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.269 17 G C 0.485 175.378 174.900 -0.012 0.000 0.977 17 G CA 1.768 46.861 45.100 -0.011 0.000 0.652 17 G HN 1.963 nan 8.290 nan 0.000 0.539 18 Q N 0.028 119.818 119.800 -0.018 0.000 2.235 18 Q HA 0.683 5.022 4.340 -0.002 0.000 0.250 18 Q C 0.127 176.117 176.000 -0.016 0.000 0.909 18 Q CA -0.901 54.891 55.803 -0.018 0.000 0.910 18 Q CB 0.730 29.453 28.738 -0.025 0.000 1.223 18 Q HN 0.343 nan 8.270 nan 0.000 0.432 19 L N 3.453 124.669 121.223 -0.012 0.000 2.307 19 L HA 0.556 4.895 4.340 -0.002 0.000 0.282 19 L C -0.270 176.594 176.870 -0.011 0.000 1.051 19 L CA -0.578 54.257 54.840 -0.009 0.000 0.804 19 L CB 1.348 43.404 42.059 -0.005 0.000 1.197 19 L HN 0.751 nan 8.230 nan 0.000 0.431 20 K N 1.574 121.968 120.400 -0.010 0.000 2.480 20 K HA 0.473 4.792 4.320 -0.002 0.000 0.258 20 K C -1.315 175.281 176.600 -0.007 0.000 0.990 20 K CA -0.955 55.325 56.287 -0.011 0.000 0.857 20 K CB 2.397 34.886 32.500 -0.017 0.000 1.384 20 K HN 0.265 nan 8.250 nan 0.000 0.446 21 E N 0.801 120.997 120.200 -0.007 0.000 2.197 21 E HA 0.611 4.960 4.350 -0.002 0.000 0.281 21 E C -1.573 175.024 176.600 -0.006 0.000 0.995 21 E CA -0.247 56.150 56.400 -0.004 0.000 0.808 21 E CB 1.667 31.365 29.700 -0.002 0.000 1.093 21 E HN 0.600 nan 8.360 nan 0.000 0.394 22 A N 3.219 126.036 122.820 -0.005 0.000 2.539 22 A HA 0.614 4.933 4.320 -0.002 0.000 0.296 22 A C -1.779 175.801 177.584 -0.006 0.000 1.073 22 A CA -0.765 51.267 52.037 -0.007 0.000 0.700 22 A CB 1.057 20.052 19.000 -0.007 0.000 1.296 22 A HN 0.521 nan 8.150 nan 0.000 0.405 23 L N 1.772 122.990 121.223 -0.009 0.000 2.275 23 L HA 0.534 4.873 4.340 -0.002 0.000 0.288 23 L C -0.692 176.170 176.870 -0.013 0.000 1.046 23 L CA -0.235 54.598 54.840 -0.011 0.000 0.805 23 L CB 0.617 42.669 42.059 -0.012 0.000 1.193 23 L HN 0.579 nan 8.230 nan 0.000 0.426 24 L N 5.143 126.356 121.223 -0.015 0.000 2.385 24 L HA 0.272 4.611 4.340 -0.002 0.000 0.281 24 L C -0.364 176.493 176.870 -0.021 0.000 1.106 24 L CA 0.016 54.844 54.840 -0.019 0.000 0.856 24 L CB 0.251 42.296 42.059 -0.023 0.000 1.186 24 L HN 0.577 nan 8.230 nan 0.000 0.453 25 D N 1.915 122.303 120.400 -0.020 0.000 2.408 25 D HA 0.096 4.735 4.640 -0.002 0.000 0.261 25 D C 1.201 177.489 176.300 -0.020 0.000 1.190 25 D CA -0.361 53.626 54.000 -0.022 0.000 0.910 25 D CB 1.362 42.150 40.800 -0.021 0.000 1.097 25 D HN 0.582 nan 8.370 nan 0.000 0.522 26 T N -0.432 114.110 114.554 -0.021 0.000 3.007 26 T HA -0.013 4.336 4.350 -0.002 0.000 0.270 26 T C 1.689 176.379 174.700 -0.017 0.000 1.107 26 T CA 0.807 62.897 62.100 -0.016 0.000 1.118 26 T CB 0.048 68.907 68.868 -0.014 0.000 0.889 26 T HN 0.288 nan 8.240 nan 0.000 0.506 27 G N 0.569 109.355 108.800 -0.022 0.000 2.985 27 G HA2 0.510 4.469 3.960 -0.002 0.000 0.209 27 G HA3 0.510 4.469 3.960 -0.002 0.000 0.209 27 G C 0.403 175.288 174.900 -0.025 0.000 1.165 27 G CA 0.023 45.108 45.100 -0.024 0.000 0.776 27 G HN 0.824 nan 8.290 nan 0.000 0.541 28 A N 0.339 123.146 122.820 -0.022 0.000 2.288 28 A HA 0.549 4.868 4.320 -0.002 0.000 0.320 28 A C 0.589 178.165 177.584 -0.012 0.000 1.217 28 A CA -0.512 51.512 52.037 -0.021 0.000 0.840 28 A CB 0.960 19.948 19.000 -0.020 0.000 1.179 28 A HN 0.041 nan 8.150 nan 0.000 0.504 29 D N 0.817 121.211 120.400 -0.010 0.000 2.183 29 D HA -0.018 4.621 4.640 -0.002 0.000 0.203 29 D C -0.043 176.260 176.300 0.006 0.000 0.969 29 D CA 1.390 55.390 54.000 -0.000 0.000 0.842 29 D CB 0.266 41.069 40.800 0.004 0.000 0.957 29 D HN 0.629 nan 8.370 nan 0.000 0.484 30 D N -0.329 120.074 120.400 0.005 0.000 2.374 30 D HA 0.254 4.893 4.640 -0.002 0.000 0.239 30 D C -0.314 175.992 176.300 0.010 0.000 0.991 30 D CA -0.336 53.672 54.000 0.014 0.000 0.960 30 D CB 1.660 42.473 40.800 0.021 0.000 1.284 30 D HN -0.273 nan 8.370 nan 0.000 0.512 31 T N 0.603 115.167 114.554 0.017 0.000 2.767 31 T HA 0.423 4.772 4.350 -0.002 0.000 0.288 31 T C -0.180 174.531 174.700 0.017 0.000 0.963 31 T CA -0.476 61.632 62.100 0.013 0.000 1.019 31 T CB 0.874 69.752 68.868 0.016 0.000 0.923 31 T HN 0.054 nan 8.240 nan 0.000 0.468 32 V N 5.716 125.634 119.914 0.007 0.000 2.443 32 V HA 0.461 4.580 4.120 -0.002 0.000 0.293 32 V C -0.282 175.810 176.094 -0.004 0.000 1.021 32 V CA -0.870 61.434 62.300 0.006 0.000 0.848 32 V CB 1.256 33.078 31.823 -0.000 0.000 0.998 32 V HN 0.731 nan 8.190 nan 0.000 0.424 33 L N 2.957 124.176 121.223 -0.007 0.000 2.334 33 L HA 0.586 4.925 4.340 -0.002 0.000 0.272 33 L C 0.570 177.424 176.870 -0.027 0.000 1.020 33 L CA -0.789 54.038 54.840 -0.021 0.000 0.812 33 L CB 1.738 43.776 42.059 -0.035 0.000 1.264 33 L HN 0.597 nan 8.230 nan 0.000 0.439 34 E N 0.778 120.960 120.200 -0.030 0.000 2.436 34 E HA -0.057 4.292 4.350 -0.002 0.000 0.262 34 E C -0.311 176.262 176.600 -0.044 0.000 1.063 34 E CA -0.186 56.195 56.400 -0.032 0.000 0.944 34 E CB 0.437 30.120 29.700 -0.028 0.000 0.950 34 E HN 0.337 nan 8.360 nan 0.000 0.444 35 E N 2.778 122.952 120.200 -0.044 0.000 2.820 35 E HA -0.109 4.240 4.350 -0.002 0.000 0.251 35 E C -0.851 175.710 176.600 -0.065 0.000 0.944 35 E CA 0.995 57.361 56.400 -0.057 0.000 0.955 35 E CB -0.040 29.631 29.700 -0.048 0.000 0.904 35 E HN 0.413 nan 8.360 nan 0.000 0.513 36 M N 2.650 122.197 119.600 -0.090 0.000 2.465 36 M HA 0.438 4.917 4.480 -0.002 0.000 0.284 36 M C -0.777 175.446 176.300 -0.128 0.000 1.212 36 M CA -0.969 54.271 55.300 -0.100 0.000 0.910 36 M CB 1.706 34.241 32.600 -0.109 0.000 1.725 36 M HN 0.067 nan 8.290 nan 0.000 0.477 37 N N 2.555 121.195 118.700 -0.100 0.000 3.188 37 N HA 0.332 5.071 4.740 -0.002 0.000 0.279 37 N C -1.663 173.786 175.510 -0.102 0.000 1.213 37 N CA -0.182 52.818 53.050 -0.082 0.000 1.138 37 N CB 0.056 38.519 38.487 -0.040 0.000 1.417 37 N HN 0.655 nan 8.380 nan 0.000 0.526 38 L N 3.353 124.447 121.223 -0.215 0.000 2.380 38 L HA 0.437 4.776 4.340 -0.002 0.000 0.273 38 L C -1.672 175.136 176.870 -0.103 0.000 1.138 38 L CA -1.571 53.088 54.840 -0.301 0.000 0.832 38 L CB 0.412 42.014 42.059 -0.761 0.000 1.124 38 L HN 0.329 nan 8.230 nan 0.000 0.454 39 P HA 0.463 nan 4.420 nan 0.000 0.272 39 P C -0.206 177.233 177.300 0.231 0.000 1.223 39 P CA -0.001 63.160 63.100 0.102 0.000 0.784 39 P CB 0.876 32.611 31.700 0.058 0.000 0.923 40 G N -1.326 107.635 108.800 0.267 0.000 2.525 40 G HA2 0.341 4.300 3.960 -0.002 0.000 0.685 40 G HA3 0.341 4.300 3.960 -0.002 0.000 0.685 40 G C -0.535 174.553 174.900 0.314 0.000 1.290 40 G CA -0.310 44.950 45.100 0.265 0.000 0.915 40 G HN 0.641 nan 8.290 nan 0.000 0.548 41 K N -0.282 120.217 120.400 0.165 0.000 2.219 41 K HA 0.719 5.038 4.320 -0.002 0.000 0.258 41 K C 0.455 177.053 176.600 -0.004 0.000 1.008 41 K CA 0.881 57.183 56.287 0.025 0.000 0.928 41 K CB 0.521 32.991 32.500 -0.050 0.000 0.983 41 K HN 1.982 nan 8.250 nan 0.000 0.484 42 W N -2.718 118.409 121.300 -0.289 0.000 3.025 42 W HA 0.714 5.373 4.660 -0.000 0.000 0.343 42 W C -0.626 175.737 176.519 -0.260 0.000 1.246 42 W CA -0.596 56.453 57.345 -0.493 0.000 1.178 42 W CB 0.492 29.360 29.460 -0.987 0.000 1.463 42 W HN 0.881 nan 8.180 nan 0.000 0.578 43 K N 1.465 121.885 120.400 0.033 0.000 2.378 43 K HA 0.713 5.032 4.320 -0.002 0.000 0.252 43 K C -3.096 173.637 176.600 0.221 0.000 0.931 43 K CA -1.627 54.642 56.287 -0.030 0.000 0.794 43 K CB 1.200 33.678 32.500 -0.036 0.000 1.181 43 K HN 0.264 nan 8.250 nan 0.000 0.425 44 P HA 0.321 nan 4.420 nan 0.000 0.271 44 P C -0.851 176.535 177.300 0.143 0.000 1.216 44 P CA -0.186 63.075 63.100 0.269 0.000 0.776 44 P CB 0.738 32.550 31.700 0.186 0.000 0.881 45 K N 2.054 122.537 120.400 0.138 0.000 2.556 45 K HA 0.580 4.899 4.320 -0.002 0.000 0.274 45 K C -1.375 175.293 176.600 0.113 0.000 0.966 45 K CA -0.730 55.620 56.287 0.105 0.000 0.865 45 K CB 1.426 33.986 32.500 0.099 0.000 1.444 45 K HN 0.311 nan 8.250 nan 0.000 0.433 46 M N 4.616 124.294 119.600 0.130 0.000 2.393 46 M HA 0.469 4.948 4.480 -0.002 0.000 0.316 46 M C -0.430 176.052 176.300 0.304 0.000 1.087 46 M CA -0.816 54.610 55.300 0.209 0.000 0.937 46 M CB 1.236 33.937 32.600 0.169 0.000 1.668 46 M HN 0.606 nan 8.290 nan 0.000 0.438 47 I N -0.731 120.008 120.570 0.282 0.000 2.647 47 I HA 0.936 5.105 4.170 -0.002 0.000 0.295 47 I C -0.187 175.789 176.117 -0.236 0.000 1.078 47 I CA -0.838 60.527 61.300 0.109 0.000 1.048 47 I CB 2.324 40.341 38.000 0.028 0.000 1.239 47 I HN 0.669 nan 8.210 nan 0.000 0.421 48 G N 2.791 111.156 108.800 -0.724 0.000 2.379 48 G HA2 0.709 4.668 3.960 -0.002 0.000 0.327 48 G HA3 0.709 4.668 3.960 -0.002 0.000 0.327 48 G C -0.448 174.126 174.900 -0.543 0.000 1.145 48 G CA -0.523 43.793 45.100 -1.306 0.000 0.905 48 G HN 1.068 nan 8.290 nan 0.000 0.466 49 G N 0.388 108.955 108.800 -0.389 0.000 3.251 49 G HA2 0.431 4.390 3.960 -0.002 0.000 0.248 49 G HA3 0.431 4.390 3.960 -0.002 0.000 0.248 49 G C 0.958 175.758 174.900 -0.166 0.000 1.320 49 G CA -0.623 44.350 45.100 -0.211 0.000 0.982 49 G HN 0.402 nan 8.290 nan 0.000 0.575 50 I N 0.864 121.374 120.570 -0.101 0.000 2.151 50 I HA -0.155 4.014 4.170 -0.002 0.000 0.243 50 I C 2.589 178.675 176.117 -0.053 0.000 1.080 50 I CA 2.311 63.571 61.300 -0.067 0.000 1.339 50 I CB -0.794 37.178 38.000 -0.046 0.000 1.039 50 I HN 0.544 nan 8.210 nan 0.000 0.409 51 G N -0.785 107.986 108.800 -0.049 0.000 3.042 51 G HA2 0.425 4.384 3.960 -0.002 0.000 0.212 51 G HA3 0.425 4.384 3.960 -0.002 0.000 0.212 51 G C 0.671 175.568 174.900 -0.005 0.000 1.166 51 G CA 0.656 45.743 45.100 -0.022 0.000 0.767 51 G HN 0.686 nan 8.290 nan 0.000 0.546 52 G N -0.899 107.881 108.800 -0.032 0.000 2.302 52 G HA2 0.205 4.164 3.960 -0.002 0.000 0.276 52 G HA3 0.205 4.164 3.960 -0.002 0.000 0.276 52 G C -1.305 173.557 174.900 -0.063 0.000 1.316 52 G CA -1.145 43.977 45.100 0.037 0.000 0.988 52 G HN 0.087 nan 8.290 nan 0.000 0.479 53 F N 0.860 120.813 119.950 0.006 0.000 2.425 53 F HA 0.780 5.306 4.527 -0.001 0.000 0.331 53 F C 1.096 176.900 175.800 0.007 0.000 1.085 53 F CA -0.414 57.591 58.000 0.007 0.000 1.028 53 F CB 1.672 40.678 39.000 0.009 0.000 1.177 53 F HN 0.587 nan 8.300 nan 0.000 0.487 54 I N -0.838 119.824 120.570 0.154 0.000 2.740 54 I HA 0.581 4.750 4.170 -0.002 0.000 0.303 54 I C -1.003 175.187 176.117 0.122 0.000 1.044 54 I CA -1.236 60.129 61.300 0.108 0.000 1.064 54 I CB 2.032 40.059 38.000 0.045 0.000 1.249 54 I HN 0.373 nan 8.210 nan 0.000 0.433 55 K N 3.368 123.821 120.400 0.088 0.000 2.276 55 K HA 0.561 4.880 4.320 -0.002 0.000 0.283 55 K C -0.591 176.039 176.600 0.050 0.000 1.044 55 K CA -0.400 55.933 56.287 0.078 0.000 0.944 55 K CB 1.380 33.918 32.500 0.063 0.000 1.012 55 K HN 0.588 nan 8.250 nan 0.000 0.472 56 V N 0.351 120.300 119.914 0.059 0.000 3.102 56 V HA 0.601 4.720 4.120 -0.002 0.000 0.312 56 V C -0.937 175.176 176.094 0.031 0.000 1.135 56 V CA -1.273 61.044 62.300 0.029 0.000 1.022 56 V CB 1.999 33.849 31.823 0.045 0.000 1.056 56 V HN 0.669 nan 8.190 nan 0.000 0.436 57 R N 1.676 122.154 120.500 -0.036 0.000 2.295 57 R HA 0.473 4.812 4.340 -0.002 0.000 0.324 57 R C -0.701 175.627 176.300 0.048 0.000 0.968 57 R CA -0.443 55.608 56.100 -0.082 0.000 0.837 57 R CB 1.855 31.794 30.300 -0.602 0.000 1.133 57 R HN 0.903 nan 8.270 nan 0.000 0.450 58 Q N 3.690 123.543 119.800 0.088 0.000 2.349 58 Q HA 0.178 4.517 4.340 -0.002 0.000 0.254 58 Q C -1.390 174.601 176.000 -0.015 0.000 0.980 58 Q CA -0.379 55.474 55.803 0.083 0.000 0.924 58 Q CB 0.608 29.397 28.738 0.084 0.000 1.209 58 Q HN 0.496 nan 8.270 nan 0.000 0.445 59 Y N 2.404 122.777 120.300 0.121 0.000 2.341 59 Y HA 0.317 4.866 4.550 -0.001 0.000 0.337 59 Y C -0.150 175.795 175.900 0.076 0.000 1.014 59 Y CA -0.671 57.497 58.100 0.114 0.000 1.111 59 Y CB 1.419 39.927 38.460 0.079 0.000 1.194 59 Y HN 0.583 nan 8.280 nan 0.000 0.462 60 D N 2.511 123.024 120.400 0.189 0.000 2.228 60 D HA 0.181 4.820 4.640 -0.002 0.000 0.247 60 D C -0.380 175.986 176.300 0.110 0.000 0.995 60 D CA -0.290 53.783 54.000 0.121 0.000 0.903 60 D CB 1.314 42.159 40.800 0.076 0.000 1.205 60 D HN 0.445 nan 8.370 nan 0.000 0.459 61 Q N 0.425 120.273 119.800 0.080 0.000 2.452 61 Q HA -0.162 4.177 4.340 -0.002 0.000 0.318 61 Q C -0.674 175.364 176.000 0.063 0.000 1.386 61 Q CA 0.646 56.486 55.803 0.062 0.000 0.872 61 Q CB -1.075 27.694 28.738 0.052 0.000 1.151 61 Q HN 0.415 nan 8.270 nan 0.000 0.417 62 I N 1.360 121.969 120.570 0.065 0.000 2.315 62 I HA 0.279 4.448 4.170 -0.002 0.000 0.291 62 I C -1.858 174.276 176.117 0.028 0.000 1.006 62 I CA -2.403 58.924 61.300 0.046 0.000 1.265 62 I CB 0.984 39.008 38.000 0.040 0.000 1.387 62 I HN -0.115 nan 8.210 nan 0.000 0.475 63 P HA 0.332 nan 4.420 nan 0.000 0.271 63 P C -0.475 176.830 177.300 0.009 0.000 1.216 63 P CA -0.015 63.094 63.100 0.015 0.000 0.771 63 P CB 0.929 32.636 31.700 0.012 0.000 0.864 64 I N 0.686 121.264 120.570 0.013 0.000 2.610 64 I HA 0.314 4.483 4.170 -0.002 0.000 0.289 64 I C -1.026 175.103 176.117 0.019 0.000 1.163 64 I CA -0.823 60.483 61.300 0.010 0.000 1.044 64 I CB 1.961 39.965 38.000 0.006 0.000 1.251 64 I HN 0.173 nan 8.210 nan 0.000 0.424 65 E N 7.240 127.452 120.200 0.019 0.000 2.197 65 E HA 0.536 4.885 4.350 -0.002 0.000 0.281 65 E C -1.307 175.315 176.600 0.038 0.000 0.995 65 E CA -0.694 55.725 56.400 0.032 0.000 0.808 65 E CB 1.457 31.171 29.700 0.024 0.000 1.093 65 E HN 0.558 nan 8.360 nan 0.000 0.394 66 I N 4.313 124.919 120.570 0.060 0.000 2.382 66 I HA 0.152 4.321 4.170 -0.002 0.000 0.285 66 I C -0.112 176.056 176.117 0.085 0.000 1.007 66 I CA -0.634 60.696 61.300 0.049 0.000 1.142 66 I CB 1.484 39.500 38.000 0.026 0.000 1.289 66 I HN 0.742 nan 8.210 nan 0.000 0.453 67 C N 5.923 125.263 119.300 0.068 0.000 4.114 67 C HA -0.188 4.271 4.460 -0.002 0.000 0.300 67 C C 1.623 176.715 174.990 0.169 0.000 1.423 67 C CA 0.756 59.829 59.018 0.092 0.000 2.034 67 C CB -2.288 25.492 27.740 0.066 0.000 1.299 67 C HN 1.359 nan 8.230 nan 0.000 0.727 68 G N -0.117 108.749 108.800 0.110 0.000 2.179 68 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 68 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 68 G C -0.276 174.623 174.900 -0.001 0.000 0.977 68 G CA 0.786 45.917 45.100 0.052 0.000 0.641 68 G HN 1.064 nan 8.290 nan 0.000 0.533 69 H N 0.880 119.951 119.070 0.002 0.000 2.488 69 H HA 0.556 5.111 4.556 -0.002 0.000 0.322 69 H C 0.441 175.771 175.328 0.002 0.000 1.078 69 H CA -0.363 55.686 56.048 0.003 0.000 1.260 69 H CB 0.953 30.717 29.762 0.003 0.000 1.425 69 H HN 0.237 nan 8.280 nan 0.000 0.471 70 K N 2.107 122.551 120.400 0.073 0.000 2.270 70 K HA 0.635 4.954 4.320 -0.002 0.000 0.276 70 K C -0.432 176.202 176.600 0.057 0.000 1.023 70 K CA -0.392 55.923 56.287 0.048 0.000 0.955 70 K CB 1.085 33.596 32.500 0.019 0.000 0.975 70 K HN 0.632 nan 8.250 nan 0.000 0.471 71 A N 2.935 125.781 122.820 0.043 0.000 2.566 71 A HA 0.811 5.130 4.320 -0.002 0.000 0.292 71 A C -1.532 176.069 177.584 0.029 0.000 1.112 71 A CA -0.800 51.259 52.037 0.037 0.000 0.707 71 A CB 1.412 20.433 19.000 0.036 0.000 1.302 71 A HN 0.767 nan 8.150 nan 0.000 0.409 72 I N -0.061 120.526 120.570 0.028 0.000 2.685 72 I HA 0.658 4.827 4.170 -0.002 0.000 0.289 72 I C -0.198 175.938 176.117 0.031 0.000 1.292 72 I CA 0.563 61.880 61.300 0.028 0.000 1.050 72 I CB 1.801 39.817 38.000 0.027 0.000 1.301 72 I HN 1.501 nan 8.210 nan 0.000 0.425 73 G N 3.798 112.621 108.800 0.037 0.000 2.356 73 G HA2 0.248 4.207 3.960 -0.002 0.000 0.281 73 G HA3 0.248 4.207 3.960 -0.002 0.000 0.281 73 G C -1.337 173.596 174.900 0.056 0.000 1.246 73 G CA -0.467 44.658 45.100 0.042 0.000 0.889 73 G HN 0.462 nan 8.290 nan 0.000 0.486 74 T N 0.438 115.026 114.554 0.057 0.000 2.817 74 T HA 0.550 4.899 4.350 -0.002 0.000 0.293 74 T C -0.346 174.401 174.700 0.078 0.000 0.964 74 T CA -0.004 62.142 62.100 0.077 0.000 1.085 74 T CB 1.343 70.251 68.868 0.067 0.000 0.921 74 T HN 0.593 nan 8.240 nan 0.000 0.502 75 V N 5.192 125.173 119.914 0.112 0.000 2.531 75 V HA 0.441 4.560 4.120 -0.002 0.000 0.301 75 V C -0.326 175.860 176.094 0.153 0.000 1.034 75 V CA -0.888 61.470 62.300 0.097 0.000 0.865 75 V CB 1.690 33.548 31.823 0.059 0.000 0.995 75 V HN 0.714 nan 8.190 nan 0.000 0.424 76 L N 5.171 126.457 121.223 0.106 0.000 2.295 76 L HA 0.700 5.039 4.340 -0.002 0.000 0.285 76 L C -0.630 176.288 176.870 0.081 0.000 1.035 76 L CA -0.780 54.127 54.840 0.111 0.000 0.806 76 L CB 1.756 43.858 42.059 0.072 0.000 1.214 76 L HN 0.319 nan 8.230 nan 0.000 0.426 77 V N 2.011 121.982 119.914 0.095 0.000 2.448 77 V HA 0.937 5.056 4.120 -0.002 0.000 0.295 77 V C 0.346 176.433 176.094 -0.012 0.000 1.025 77 V CA -0.240 62.077 62.300 0.028 0.000 0.859 77 V CB 1.433 33.270 31.823 0.024 0.000 0.988 77 V HN 1.007 nan 8.190 nan 0.000 0.431 78 G N 4.884 113.670 108.800 -0.024 0.000 2.430 78 G HA2 0.489 4.448 3.960 -0.002 0.000 0.300 78 G HA3 0.489 4.448 3.960 -0.002 0.000 0.300 78 G C -3.222 171.664 174.900 -0.023 0.000 1.330 78 G CA -0.632 44.451 45.100 -0.028 0.000 0.813 78 G HN 0.403 nan 8.290 nan 0.000 0.487 79 P HA 0.217 nan 4.420 nan 0.000 0.237 79 P C -0.074 177.219 177.300 -0.012 0.000 1.788 79 P CA 0.347 63.438 63.100 -0.014 0.000 1.061 79 P CB 0.178 31.873 31.700 -0.009 0.000 1.967 80 T N 2.269 116.814 114.554 -0.015 0.000 2.867 80 T HA 0.403 4.752 4.350 -0.002 0.000 0.282 80 T C -1.379 173.312 174.700 -0.015 0.000 1.000 80 T CA -2.291 59.800 62.100 -0.015 0.000 1.042 80 T CB 1.097 69.955 68.868 -0.016 0.000 0.973 80 T HN 0.049 nan 8.240 nan 0.000 0.465 81 P HA 0.157 nan 4.420 nan 0.000 0.236 81 P C -0.269 177.023 177.300 -0.013 0.000 1.177 81 P CA 0.246 63.338 63.100 -0.013 0.000 0.773 81 P CB 0.243 31.936 31.700 -0.011 0.000 0.878 82 V N 0.594 120.499 119.914 -0.014 0.000 2.888 82 V HA 0.247 4.366 4.120 -0.002 0.000 0.309 82 V C -0.235 175.850 176.094 -0.015 0.000 1.114 82 V CA -1.028 61.264 62.300 -0.014 0.000 0.940 82 V CB 2.109 33.924 31.823 -0.013 0.000 1.021 82 V HN -0.075 nan 8.190 nan 0.000 0.426 83 N N 4.029 122.720 118.700 -0.015 0.000 2.475 83 N HA 0.345 5.084 4.740 -0.002 0.000 0.267 83 N C -0.917 174.585 175.510 -0.013 0.000 1.169 83 N CA -0.116 52.925 53.050 -0.015 0.000 0.947 83 N CB 1.277 39.755 38.487 -0.016 0.000 1.061 83 N HN 0.420 nan 8.380 nan 0.000 0.466 84 I N 3.917 124.479 120.570 -0.012 0.000 2.382 84 I HA 0.303 4.472 4.170 -0.002 0.000 0.286 84 I C -0.078 176.033 176.117 -0.009 0.000 1.002 84 I CA -0.614 60.679 61.300 -0.012 0.000 1.135 84 I CB 1.396 39.388 38.000 -0.014 0.000 1.288 84 I HN 0.199 nan 8.210 nan 0.000 0.448 85 I N 5.838 126.403 120.570 -0.009 0.000 2.297 85 I HA 0.384 4.553 4.170 -0.002 0.000 0.291 85 I C 0.921 177.033 176.117 -0.008 0.000 1.033 85 I CA -0.049 61.247 61.300 -0.007 0.000 1.253 85 I CB 0.663 38.658 38.000 -0.008 0.000 1.396 85 I HN 0.562 nan 8.210 nan 0.000 0.476 86 G N 5.698 114.495 108.800 -0.004 0.000 2.557 86 G HA2 0.409 4.368 3.960 -0.002 0.000 0.302 86 G HA3 0.409 4.368 3.960 -0.002 0.000 0.302 86 G C 0.857 175.755 174.900 -0.003 0.000 1.311 86 G CA -0.544 44.553 45.100 -0.005 0.000 1.030 86 G HN 0.550 nan 8.290 nan 0.000 0.509 87 R N 0.100 120.599 120.500 -0.003 0.000 2.120 87 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 87 R C 2.450 178.752 176.300 0.003 0.000 1.123 87 R CA 1.430 57.529 56.100 -0.002 0.000 0.975 87 R CB -0.175 30.124 30.300 -0.001 0.000 0.866 87 R HN 0.711 nan 8.270 nan 0.000 0.446 88 N N 1.289 119.994 118.700 0.008 0.000 2.137 88 N HA -0.209 4.530 4.740 -0.002 0.000 0.190 88 N C 1.542 177.060 175.510 0.012 0.000 1.017 88 N CA 1.562 54.620 53.050 0.013 0.000 0.859 88 N CB -0.298 38.200 38.487 0.019 0.000 1.002 88 N HN 0.304 nan 8.380 nan 0.000 0.428 89 L N -0.250 120.979 121.223 0.009 0.000 2.357 89 L HA 0.203 4.542 4.340 -0.002 0.000 0.211 89 L C 2.480 179.350 176.870 0.000 0.000 1.075 89 L CA 0.034 54.879 54.840 0.009 0.000 0.830 89 L CB -0.193 41.872 42.059 0.010 0.000 0.996 89 L HN -0.003 nan 8.230 nan 0.000 0.467 90 L N 0.258 121.477 121.223 -0.007 0.000 2.079 90 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 90 L C 2.829 179.688 176.870 -0.019 0.000 1.081 90 L CA 1.978 56.806 54.840 -0.019 0.000 0.752 90 L CB -1.012 41.035 42.059 -0.020 0.000 0.896 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.437 111.113 114.554 -0.008 0.000 2.788 91 T HA -0.234 4.115 4.350 -0.002 0.000 0.268 91 T C 1.765 176.465 174.700 0.001 0.000 1.044 91 T CA 1.016 63.114 62.100 -0.004 0.000 1.139 91 T CB -0.317 68.552 68.868 0.002 0.000 0.867 91 T HN 0.377 nan 8.240 nan 0.000 0.454 92 Q N 0.941 120.745 119.800 0.007 0.000 2.224 92 Q HA 0.074 4.413 4.340 -0.002 0.000 0.203 92 Q C 2.227 178.243 176.000 0.027 0.000 0.970 92 Q CA 1.299 57.113 55.803 0.019 0.000 0.865 92 Q CB -0.444 28.308 28.738 0.023 0.000 0.922 92 Q HN 0.865 nan 8.270 nan 0.000 0.445 93 I N -4.317 116.256 120.570 0.005 0.000 3.875 93 I HA 0.386 4.555 4.170 -0.002 0.000 0.329 93 I C 0.765 176.847 176.117 -0.059 0.000 1.295 93 I CA 0.307 61.598 61.300 -0.015 0.000 1.129 93 I CB 0.020 37.967 38.000 -0.088 0.000 1.008 93 I HN 0.089 nan 8.210 nan 0.000 0.413 94 G N 1.700 110.485 108.800 -0.026 0.000 2.221 94 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.265 94 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.265 94 G C 0.211 175.082 174.900 -0.048 0.000 1.041 94 G CA 0.179 45.265 45.100 -0.024 0.000 0.807 94 G HN 0.642 nan 8.290 nan 0.000 0.502 95 C N 1.862 121.126 119.300 -0.059 0.000 2.514 95 C HA 0.814 5.273 4.460 -0.002 0.000 0.392 95 C C 1.169 176.139 174.990 -0.033 0.000 1.294 95 C CA 0.662 59.644 59.018 -0.060 0.000 1.957 95 C CB -0.323 27.378 27.740 -0.066 0.000 2.541 95 C HN 1.032 nan 8.230 nan 0.000 0.569 96 T N 4.647 119.185 114.554 -0.027 0.000 2.916 96 T HA 0.634 4.983 4.350 -0.002 0.000 0.292 96 T C -0.786 173.913 174.700 -0.001 0.000 1.064 96 T CA -0.810 61.282 62.100 -0.014 0.000 1.011 96 T CB 1.076 69.934 68.868 -0.016 0.000 1.152 96 T HN 0.618 nan 8.240 nan 0.000 0.510 97 L N 1.764 122.998 121.223 0.019 0.000 2.307 97 L HA 0.585 4.924 4.340 -0.002 0.000 0.282 97 L C -0.494 176.416 176.870 0.067 0.000 1.051 97 L CA -0.807 54.069 54.840 0.060 0.000 0.804 97 L CB 1.128 43.250 42.059 0.105 0.000 1.197 97 L HN 0.732 nan 8.230 nan 0.000 0.431 98 N N 3.053 121.815 118.700 0.103 0.000 2.371 98 N HA 0.714 5.453 4.740 -0.002 0.000 0.291 98 N C -1.213 174.409 175.510 0.188 0.000 1.053 98 N CA -0.497 52.582 53.050 0.048 0.000 0.870 98 N CB 1.950 40.442 38.487 0.008 0.000 1.503 98 N HN 0.404 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574