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 1ec3_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.696 120.508 119.800 0.020 0.000 2.333 2 Q HA 0.638 4.980 4.340 0.003 0.000 0.268 2 Q C -1.059 174.954 176.000 0.021 0.000 1.007 2 Q CA -0.638 55.175 55.803 0.017 0.000 0.810 2 Q CB 1.025 29.777 28.738 0.023 0.000 1.264 2 Q HN 0.362 nan 8.270 nan 0.000 0.452 3 I N 3.865 124.441 120.570 0.010 0.000 2.339 3 I HA 0.266 4.438 4.170 0.003 0.000 0.290 3 I C 0.578 176.694 176.117 -0.001 0.000 0.994 3 I CA -0.685 60.622 61.300 0.012 0.000 1.191 3 I CB 1.704 39.705 38.000 0.001 0.000 1.343 3 I HN 0.654 nan 8.210 nan 0.000 0.458 4 T N 3.664 118.231 114.554 0.020 0.000 2.849 4 T HA 0.470 4.822 4.350 0.003 0.000 0.284 4 T C 0.441 175.094 174.700 -0.079 0.000 1.004 4 T CA -0.642 61.439 62.100 -0.032 0.000 1.021 4 T CB 1.379 70.300 68.868 0.087 0.000 1.013 4 T HN 0.481 nan 8.240 nan 0.000 0.527 5 L N 0.078 121.154 121.223 -0.245 0.000 2.965 5 L HA 0.321 4.663 4.340 0.003 0.000 0.254 5 L C 1.062 177.827 176.870 -0.175 0.000 1.220 5 L CA -0.572 54.151 54.840 -0.196 0.000 1.023 5 L CB -0.294 41.635 42.059 -0.217 0.000 1.355 5 L HN 0.775 nan 8.230 nan 0.000 0.545 6 W N 0.655 121.948 121.300 -0.011 0.000 2.392 6 W HA -0.084 4.578 4.660 0.003 0.000 0.279 6 W C 1.039 177.551 176.519 -0.011 0.000 1.225 6 W CA 0.158 57.497 57.345 -0.011 0.000 1.233 6 W CB 0.037 29.492 29.460 -0.007 0.000 1.122 6 W HN 0.214 nan 8.180 nan 0.000 0.561 7 Q N -1.094 118.819 119.800 0.188 0.000 2.496 7 Q HA 0.393 4.735 4.340 0.003 0.000 0.286 7 Q C -0.371 175.659 176.000 0.050 0.000 1.103 7 Q CA -1.019 54.848 55.803 0.106 0.000 0.813 7 Q CB 1.101 29.896 28.738 0.096 0.000 1.444 7 Q HN -0.145 nan 8.270 nan 0.000 0.443 8 R N 2.136 122.654 120.500 0.031 0.000 2.522 8 R HA 0.108 4.450 4.340 0.003 0.000 0.284 8 R C -1.885 174.421 176.300 0.010 0.000 1.032 8 R CA -1.000 55.106 56.100 0.010 0.000 1.049 8 R CB -0.025 30.279 30.300 0.006 0.000 0.956 8 R HN 0.375 nan 8.270 nan 0.000 0.422 9 P HA 0.032 nan 4.420 nan 0.000 0.237 9 P C -0.737 176.562 177.300 -0.001 0.000 1.788 9 P CA 0.227 63.326 63.100 -0.001 0.000 1.061 9 P CB 0.099 31.791 31.700 -0.014 0.000 1.967 10 L N 2.905 124.131 121.223 0.005 0.000 2.326 10 L HA 0.458 4.800 4.340 0.003 0.000 0.278 10 L C 0.927 177.800 176.870 0.005 0.000 1.092 10 L CA -0.726 54.115 54.840 0.003 0.000 0.810 10 L CB 1.435 43.497 42.059 0.005 0.000 1.153 10 L HN 0.124 nan 8.230 nan 0.000 0.439 11 V N -0.834 119.081 119.914 0.003 0.000 3.160 11 V HA 0.615 4.737 4.120 0.003 0.000 0.310 11 V C -0.224 175.874 176.094 0.006 0.000 1.181 11 V CA -0.664 61.640 62.300 0.006 0.000 1.047 11 V CB 1.944 33.770 31.823 0.005 0.000 1.068 11 V HN 0.632 nan 8.190 nan 0.000 0.441 12 T N 3.900 118.460 114.554 0.010 0.000 2.767 12 T HA 0.714 5.066 4.350 0.003 0.000 0.288 12 T C -0.053 174.653 174.700 0.011 0.000 0.963 12 T CA 0.002 62.107 62.100 0.009 0.000 1.019 12 T CB 0.570 69.444 68.868 0.010 0.000 0.923 12 T HN 0.925 nan 8.240 nan 0.000 0.468 13 I N -0.256 120.317 120.570 0.005 0.000 2.957 13 I HA 0.745 4.917 4.170 0.003 0.000 0.310 13 I C -0.645 175.473 176.117 0.001 0.000 1.063 13 I CA -1.177 60.127 61.300 0.006 0.000 1.033 13 I CB 2.150 40.151 38.000 0.001 0.000 1.230 13 I HN 0.286 nan 8.210 nan 0.000 0.447 14 K N 4.734 125.135 120.400 0.002 0.000 2.463 14 K HA 0.634 4.956 4.320 0.003 0.000 0.255 14 K C -1.894 174.701 176.600 -0.008 0.000 0.942 14 K CA -0.665 55.620 56.287 -0.003 0.000 0.814 14 K CB 2.262 34.762 32.500 0.000 0.000 1.122 14 K HN 0.822 nan 8.250 nan 0.000 0.425 15 I N 2.022 122.581 120.570 -0.018 0.000 2.571 15 I HA 0.295 4.467 4.170 0.003 0.000 0.289 15 I C 0.339 176.434 176.117 -0.037 0.000 1.115 15 I CA 0.114 61.398 61.300 -0.028 0.000 1.045 15 I CB 1.682 39.660 38.000 -0.037 0.000 1.238 15 I HN 0.862 nan 8.210 nan 0.000 0.424 16 G N 4.678 113.456 108.800 -0.036 0.000 2.283 16 G HA2 -0.146 3.816 3.960 0.003 0.000 0.280 16 G HA3 -0.146 3.816 3.960 0.003 0.000 0.280 16 G C 1.028 175.911 174.900 -0.029 0.000 1.029 16 G CA 0.463 45.540 45.100 -0.039 0.000 0.840 16 G HN 2.104 nan 8.290 nan 0.000 0.505 17 G N -2.061 106.727 108.800 -0.020 0.000 2.148 17 G HA2 -0.247 3.715 3.960 0.003 0.000 0.254 17 G HA3 -0.247 3.715 3.960 0.003 0.000 0.254 17 G C 0.173 175.063 174.900 -0.016 0.000 0.981 17 G CA 1.137 46.228 45.100 -0.015 0.000 0.670 17 G HN 1.189 nan 8.290 nan 0.000 0.528 18 Q N -0.677 119.111 119.800 -0.021 0.000 2.312 18 Q HA 0.686 5.028 4.340 0.003 0.000 0.263 18 Q C -0.032 175.958 176.000 -0.016 0.000 0.995 18 Q CA -0.767 55.024 55.803 -0.020 0.000 0.853 18 Q CB 1.946 30.668 28.738 -0.027 0.000 1.300 18 Q HN 0.306 nan 8.270 nan 0.000 0.448 19 L N 2.854 124.069 121.223 -0.013 0.000 2.264 19 L HA 0.475 4.817 4.340 0.003 0.000 0.289 19 L C -0.223 176.641 176.870 -0.010 0.000 1.044 19 L CA -0.156 54.679 54.840 -0.009 0.000 0.807 19 L CB 0.632 42.687 42.059 -0.005 0.000 1.192 19 L HN 0.421 nan 8.230 nan 0.000 0.425 20 K N 2.454 122.847 120.400 -0.010 0.000 2.443 20 K HA 0.417 4.739 4.320 0.003 0.000 0.251 20 K C -1.094 175.501 176.600 -0.007 0.000 0.972 20 K CA -0.880 55.400 56.287 -0.011 0.000 0.833 20 K CB 2.845 35.334 32.500 -0.017 0.000 1.317 20 K HN 0.426 nan 8.250 nan 0.000 0.441 21 E N 1.025 121.221 120.200 -0.007 0.000 2.197 21 E HA 0.519 4.871 4.350 0.003 0.000 0.281 21 E C -1.516 175.079 176.600 -0.007 0.000 0.995 21 E CA -0.518 55.879 56.400 -0.005 0.000 0.808 21 E CB 1.324 31.022 29.700 -0.004 0.000 1.093 21 E HN 0.625 nan 8.360 nan 0.000 0.394 22 A N 3.882 126.699 122.820 -0.006 0.000 2.515 22 A HA 0.545 4.867 4.320 0.003 0.000 0.296 22 A C -1.743 175.836 177.584 -0.008 0.000 1.094 22 A CA -0.786 51.246 52.037 -0.008 0.000 0.718 22 A CB 1.357 20.352 19.000 -0.009 0.000 1.307 22 A HN 0.558 nan 8.150 nan 0.000 0.408 23 L N 1.203 122.420 121.223 -0.010 0.000 2.282 23 L HA 0.532 4.874 4.340 0.003 0.000 0.288 23 L C -0.754 176.107 176.870 -0.015 0.000 1.033 23 L CA -0.280 54.553 54.840 -0.012 0.000 0.807 23 L CB 0.761 42.812 42.059 -0.014 0.000 1.209 23 L HN 0.586 nan 8.230 nan 0.000 0.423 24 L N 5.164 126.378 121.223 -0.016 0.000 2.385 24 L HA 0.230 4.572 4.340 0.003 0.000 0.281 24 L C -0.314 176.543 176.870 -0.023 0.000 1.106 24 L CA 0.083 54.911 54.840 -0.020 0.000 0.856 24 L CB 0.150 42.195 42.059 -0.023 0.000 1.186 24 L HN 0.591 nan 8.230 nan 0.000 0.453 25 D N 2.194 122.580 120.400 -0.022 0.000 2.464 25 D HA 0.093 4.735 4.640 0.003 0.000 0.243 25 D C 1.248 177.534 176.300 -0.024 0.000 1.104 25 D CA -0.280 53.705 54.000 -0.024 0.000 0.883 25 D CB 1.421 42.208 40.800 -0.023 0.000 1.050 25 D HN 0.582 nan 8.370 nan 0.000 0.524 26 T N -0.441 114.097 114.554 -0.026 0.000 3.007 26 T HA -0.004 4.348 4.350 0.003 0.000 0.270 26 T C 1.636 176.322 174.700 -0.022 0.000 1.107 26 T CA 0.652 62.739 62.100 -0.022 0.000 1.118 26 T CB 0.111 68.966 68.868 -0.021 0.000 0.889 26 T HN 0.280 nan 8.240 nan 0.000 0.506 27 G N 0.509 109.292 108.800 -0.028 0.000 2.985 27 G HA2 0.517 4.479 3.960 0.003 0.000 0.209 27 G HA3 0.517 4.479 3.960 0.003 0.000 0.209 27 G C 0.373 175.255 174.900 -0.030 0.000 1.165 27 G CA -0.004 45.078 45.100 -0.030 0.000 0.776 27 G HN 0.806 nan 8.290 nan 0.000 0.541 28 A N 0.322 123.127 122.820 -0.025 0.000 2.271 28 A HA 0.549 4.871 4.320 0.003 0.000 0.317 28 A C 0.588 178.163 177.584 -0.015 0.000 1.245 28 A CA -0.491 51.532 52.037 -0.024 0.000 0.857 28 A CB 0.976 19.963 19.000 -0.023 0.000 1.175 28 A HN 0.023 nan 8.150 nan 0.000 0.512 29 D N 0.910 121.302 120.400 -0.013 0.000 2.117 29 D HA -0.054 4.588 4.640 0.003 0.000 0.198 29 D C 0.110 176.412 176.300 0.003 0.000 0.982 29 D CA 1.602 55.601 54.000 -0.003 0.000 0.828 29 D CB 0.237 41.038 40.800 0.001 0.000 0.967 29 D HN 0.639 nan 8.370 nan 0.000 0.464 30 D N -0.616 119.786 120.400 0.003 0.000 2.392 30 D HA 0.267 4.909 4.640 0.003 0.000 0.246 30 D C -0.281 176.024 176.300 0.007 0.000 1.013 30 D CA -0.279 53.728 54.000 0.011 0.000 0.993 30 D CB 1.362 42.175 40.800 0.021 0.000 1.219 30 D HN -0.238 nan 8.370 nan 0.000 0.538 31 T N 0.498 115.061 114.554 0.014 0.000 2.767 31 T HA 0.461 4.813 4.350 0.003 0.000 0.284 31 T C -0.223 174.485 174.700 0.014 0.000 0.973 31 T CA -0.503 61.603 62.100 0.010 0.000 0.996 31 T CB 0.926 69.802 68.868 0.013 0.000 0.927 31 T HN 0.046 nan 8.240 nan 0.000 0.456 32 V N 5.355 125.271 119.914 0.004 0.000 2.525 32 V HA 0.524 4.646 4.120 0.003 0.000 0.299 32 V C -0.429 175.662 176.094 -0.006 0.000 1.034 32 V CA -0.885 61.417 62.300 0.004 0.000 0.863 32 V CB 1.502 33.324 31.823 -0.001 0.000 0.999 32 V HN 0.723 nan 8.190 nan 0.000 0.423 33 L N 3.520 124.738 121.223 -0.009 0.000 2.333 33 L HA 0.608 4.950 4.340 0.003 0.000 0.269 33 L C 0.599 177.453 176.870 -0.027 0.000 1.010 33 L CA -0.800 54.027 54.840 -0.021 0.000 0.818 33 L CB 1.995 44.035 42.059 -0.033 0.000 1.306 33 L HN 0.815 nan 8.230 nan 0.000 0.430 34 E N 1.039 121.221 120.200 -0.029 0.000 2.422 34 E HA 0.042 4.394 4.350 0.003 0.000 0.260 34 E C -0.697 175.877 176.600 -0.043 0.000 1.108 34 E CA -0.761 55.621 56.400 -0.031 0.000 0.943 34 E CB 0.512 30.195 29.700 -0.028 0.000 0.961 34 E HN 0.316 nan 8.360 nan 0.000 0.443 35 E N 1.646 121.819 120.200 -0.044 0.000 2.765 35 E HA -0.069 4.283 4.350 0.003 0.000 0.256 35 E C 0.109 176.670 176.600 -0.064 0.000 0.935 35 E CA 0.991 57.356 56.400 -0.057 0.000 0.954 35 E CB 0.056 29.726 29.700 -0.051 0.000 0.908 35 E HN 0.552 nan 8.360 nan 0.000 0.500 36 M N -0.591 118.957 119.600 -0.086 0.000 2.895 36 M HA 0.318 4.800 4.480 0.003 0.000 0.271 36 M C -0.838 175.385 176.300 -0.128 0.000 1.174 36 M CA -0.880 54.364 55.300 -0.095 0.000 0.816 36 M CB 1.816 34.358 32.600 -0.098 0.000 1.647 36 M HN 0.095 nan 8.290 nan 0.000 0.506 37 S N 1.133 116.765 115.700 -0.114 0.000 2.457 37 S HA 0.807 5.279 4.470 0.003 0.000 0.289 37 S C -1.051 173.437 174.600 -0.186 0.000 1.163 37 S CA -0.597 57.534 58.200 -0.116 0.000 1.078 37 S CB 0.270 63.437 63.200 -0.055 0.000 0.987 37 S HN 0.578 nan 8.310 nan 0.000 0.482 38 L N 5.636 126.685 121.223 -0.290 0.000 2.371 38 L HA 0.629 4.971 4.340 0.003 0.000 0.262 38 L C -2.044 174.752 176.870 -0.124 0.000 1.006 38 L CA -2.126 52.481 54.840 -0.387 0.000 0.818 38 L CB 2.409 43.879 42.059 -0.982 0.000 1.354 38 L HN 0.534 nan 8.230 nan 0.000 0.415 39 P HA 0.466 nan 4.420 nan 0.000 0.277 39 P C -0.130 177.315 177.300 0.241 0.000 1.240 39 P CA 0.176 63.341 63.100 0.108 0.000 0.798 39 P CB 1.598 33.332 31.700 0.057 0.000 0.979 40 G N 0.477 109.415 108.800 0.231 0.000 2.631 40 G HA2 -0.109 3.853 3.960 0.003 0.000 0.504 40 G HA3 -0.109 3.853 3.960 0.003 0.000 0.504 40 G C -0.925 174.126 174.900 0.252 0.000 1.306 40 G CA -0.739 44.495 45.100 0.223 0.000 0.897 40 G HN 0.840 nan 8.290 nan 0.000 0.520 41 R N 0.042 120.609 120.500 0.112 0.000 2.500 41 R HA 0.592 4.934 4.340 0.003 0.000 0.277 41 R C 0.081 176.320 176.300 -0.102 0.000 1.026 41 R CA -0.394 55.686 56.100 -0.034 0.000 1.058 41 R CB 0.589 30.822 30.300 -0.112 0.000 1.078 41 R HN 0.919 nan 8.270 nan 0.000 0.509 42 W N 2.175 123.285 121.300 -0.317 0.000 2.902 42 W HA 0.530 5.191 4.660 0.003 0.000 0.346 42 W C -1.457 174.906 176.519 -0.261 0.000 1.139 42 W CA -1.144 55.902 57.345 -0.500 0.000 1.139 42 W CB 0.596 29.473 29.460 -0.972 0.000 1.439 42 W HN 0.353 nan 8.180 nan 0.000 0.558 43 K N 1.436 121.862 120.400 0.043 0.000 2.316 43 K HA 0.464 4.786 4.320 0.003 0.000 0.251 43 K C -2.611 174.126 176.600 0.228 0.000 0.934 43 K CA -1.730 54.561 56.287 0.006 0.000 0.802 43 K CB 2.462 34.950 32.500 -0.019 0.000 1.171 43 K HN -0.061 nan 8.250 nan 0.000 0.426 44 P HA 0.151 nan 4.420 nan 0.000 0.274 44 P C -1.277 176.103 177.300 0.133 0.000 1.231 44 P CA -0.421 62.830 63.100 0.250 0.000 0.790 44 P CB 0.696 32.520 31.700 0.207 0.000 0.951 45 K N 1.653 122.125 120.400 0.120 0.000 2.568 45 K HA 0.532 4.854 4.320 0.003 0.000 0.273 45 K C -1.508 175.154 176.600 0.102 0.000 0.951 45 K CA -0.672 55.671 56.287 0.094 0.000 0.854 45 K CB 1.269 33.823 32.500 0.090 0.000 1.424 45 K HN 0.290 nan 8.250 nan 0.000 0.427 46 M N 5.075 124.745 119.600 0.116 0.000 2.227 46 M HA 0.442 4.924 4.480 0.003 0.000 0.335 46 M C -0.370 176.097 176.300 0.278 0.000 1.053 46 M CA -0.718 54.690 55.300 0.180 0.000 0.973 46 M CB 0.863 33.536 32.600 0.122 0.000 1.623 46 M HN 0.586 nan 8.290 nan 0.000 0.434 47 I N -0.285 120.446 120.570 0.268 0.000 2.689 47 I HA 1.030 5.202 4.170 0.003 0.000 0.299 47 I C -0.115 175.937 176.117 -0.109 0.000 1.059 47 I CA -0.782 60.602 61.300 0.139 0.000 1.055 47 I CB 2.380 40.403 38.000 0.038 0.000 1.243 47 I HN 0.628 nan 8.210 nan 0.000 0.425 48 G N 1.874 110.326 108.800 -0.580 0.000 2.569 48 G HA2 0.852 4.814 3.960 0.003 0.000 0.300 48 G HA3 0.852 4.814 3.960 0.003 0.000 0.300 48 G C -0.797 173.760 174.900 -0.572 0.000 1.269 48 G CA -0.518 43.876 45.100 -1.177 0.000 0.959 48 G HN 1.143 nan 8.290 nan 0.000 0.478 49 G N -0.993 107.537 108.800 -0.450 0.000 2.604 49 G HA2 0.406 4.368 3.960 0.003 0.000 0.242 49 G HA3 0.406 4.368 3.960 0.003 0.000 0.242 49 G C -1.055 173.738 174.900 -0.178 0.000 1.208 49 G CA -0.747 44.209 45.100 -0.240 0.000 0.912 49 G HN 0.576 nan 8.290 nan 0.000 0.502 50 I N 2.143 122.647 120.570 -0.110 0.000 2.598 50 I HA 0.350 4.522 4.170 0.003 0.000 0.284 50 I C 1.655 177.734 176.117 -0.063 0.000 1.140 50 I CA 2.113 63.370 61.300 -0.072 0.000 1.420 50 I CB -0.016 37.953 38.000 -0.051 0.000 1.387 50 I HN 1.528 nan 8.210 nan 0.000 0.553 51 G N 4.246 113.020 108.800 -0.043 0.000 2.254 51 G HA2 -0.034 3.928 3.960 0.003 0.000 0.225 51 G HA3 -0.034 3.928 3.960 0.003 0.000 0.225 51 G C 0.543 175.442 174.900 -0.003 0.000 1.003 51 G CA -0.018 45.070 45.100 -0.020 0.000 0.622 51 G HN 1.540 nan 8.290 nan 0.000 0.507 52 G N -1.122 107.655 108.800 -0.039 0.000 2.265 52 G HA2 0.428 4.390 3.960 0.003 0.000 0.246 52 G HA3 0.428 4.390 3.960 0.003 0.000 0.246 52 G C -0.682 174.173 174.900 -0.074 0.000 1.299 52 G CA -0.121 45.001 45.100 0.036 0.000 1.117 52 G HN 1.069 nan 8.290 nan 0.000 0.485 53 F N 0.840 120.792 119.950 0.004 0.000 2.470 53 F HA 0.833 5.360 4.527 0.000 0.000 0.329 53 F C 0.994 176.797 175.800 0.005 0.000 1.072 53 F CA -0.450 57.553 58.000 0.005 0.000 0.989 53 F CB 1.802 40.807 39.000 0.007 0.000 1.193 53 F HN 0.636 nan 8.300 nan 0.000 0.481 54 I N -0.832 119.850 120.570 0.187 0.000 2.828 54 I HA 0.549 4.721 4.170 0.003 0.000 0.302 54 I C -1.149 175.036 176.117 0.115 0.000 1.101 54 I CA -1.148 60.218 61.300 0.110 0.000 1.031 54 I CB 2.241 40.270 38.000 0.048 0.000 1.231 54 I HN 0.453 nan 8.210 nan 0.000 0.427 55 K N 4.290 124.738 120.400 0.080 0.000 2.201 55 K HA 0.674 4.996 4.320 0.003 0.000 0.278 55 K C -0.806 175.821 176.600 0.044 0.000 1.027 55 K CA -0.548 55.782 56.287 0.071 0.000 0.909 55 K CB 1.478 34.014 32.500 0.059 0.000 1.062 55 K HN 0.690 nan 8.250 nan 0.000 0.465 56 V N 0.734 120.678 119.914 0.050 0.000 3.141 56 V HA 0.636 4.758 4.120 0.003 0.000 0.312 56 V C -0.988 175.118 176.094 0.020 0.000 1.157 56 V CA -1.273 61.040 62.300 0.021 0.000 1.041 56 V CB 1.800 33.645 31.823 0.037 0.000 1.071 56 V HN 0.764 nan 8.190 nan 0.000 0.441 57 R N 1.344 121.823 120.500 -0.035 0.000 2.338 57 R HA 0.487 4.829 4.340 0.003 0.000 0.317 57 R C -0.782 175.554 176.300 0.061 0.000 0.968 57 R CA -0.469 55.590 56.100 -0.068 0.000 0.849 57 R CB 1.918 31.898 30.300 -0.532 0.000 1.128 57 R HN 0.889 nan 8.270 nan 0.000 0.448 58 Q N 3.382 123.235 119.800 0.089 0.000 2.303 58 Q HA 0.220 4.562 4.340 0.003 0.000 0.257 58 Q C -1.463 174.539 176.000 0.004 0.000 0.941 58 Q CA -0.425 55.434 55.803 0.093 0.000 0.931 58 Q CB 0.765 29.555 28.738 0.086 0.000 1.215 58 Q HN 0.502 nan 8.270 nan 0.000 0.437 59 Y N 2.284 122.653 120.300 0.115 0.000 2.352 59 Y HA 0.337 4.889 4.550 0.003 0.000 0.339 59 Y C -0.107 175.837 175.900 0.073 0.000 0.992 59 Y CA -0.742 57.425 58.100 0.112 0.000 1.100 59 Y CB 1.584 40.094 38.460 0.084 0.000 1.192 59 Y HN 0.584 nan 8.280 nan 0.000 0.458 60 D N 1.991 122.506 120.400 0.192 0.000 2.385 60 D HA 0.175 4.817 4.640 0.003 0.000 0.254 60 D C -0.257 176.111 176.300 0.113 0.000 1.053 60 D CA -0.274 53.800 54.000 0.123 0.000 0.992 60 D CB 1.174 42.020 40.800 0.077 0.000 1.145 60 D HN 0.487 nan 8.370 nan 0.000 0.523 61 Q N -0.194 119.653 119.800 0.079 0.000 2.457 61 Q HA -0.169 4.173 4.340 0.003 0.000 0.283 61 Q C -0.418 175.620 176.000 0.062 0.000 1.234 61 Q CA 0.665 56.505 55.803 0.062 0.000 0.877 61 Q CB -1.291 27.481 28.738 0.057 0.000 1.250 61 Q HN 0.415 nan 8.270 nan 0.000 0.481 62 I N 1.155 121.764 120.570 0.064 0.000 2.365 62 I HA 0.228 4.400 4.170 0.003 0.000 0.291 62 I C 0.814 176.948 176.117 0.027 0.000 1.004 62 I CA -0.724 60.602 61.300 0.044 0.000 1.311 62 I CB 1.113 39.135 38.000 0.037 0.000 1.401 62 I HN 0.145 nan 8.210 nan 0.000 0.491 63 L N 8.040 129.273 121.223 0.017 0.000 2.276 63 L HA 0.531 4.873 4.340 0.003 0.000 0.286 63 L C -0.655 176.220 176.870 0.007 0.000 1.061 63 L CA -0.024 54.825 54.840 0.014 0.000 0.807 63 L CB 0.920 42.986 42.059 0.013 0.000 1.177 63 L HN 0.444 nan 8.230 nan 0.000 0.429 64 I N 4.194 124.772 120.570 0.013 0.000 2.647 64 I HA 0.341 4.513 4.170 0.003 0.000 0.295 64 I C -0.542 175.588 176.117 0.021 0.000 1.078 64 I CA -0.666 60.640 61.300 0.010 0.000 1.048 64 I CB 2.766 40.771 38.000 0.008 0.000 1.239 64 I HN 0.604 nan 8.210 nan 0.000 0.421 65 E N 6.195 126.407 120.200 0.020 0.000 2.133 65 E HA 0.549 4.901 4.350 0.003 0.000 0.274 65 E C -1.336 175.288 176.600 0.041 0.000 0.930 65 E CA -0.537 55.883 56.400 0.033 0.000 0.770 65 E CB 1.428 31.141 29.700 0.022 0.000 1.104 65 E HN 0.431 nan 8.360 nan 0.000 0.403 66 I N 4.614 125.224 120.570 0.067 0.000 2.390 66 I HA 0.170 4.342 4.170 0.003 0.000 0.283 66 I C -0.085 176.100 176.117 0.114 0.000 1.016 66 I CA -0.808 60.528 61.300 0.060 0.000 1.151 66 I CB 1.243 39.259 38.000 0.027 0.000 1.293 66 I HN 0.758 nan 8.210 nan 0.000 0.458 67 C N 5.143 124.498 119.300 0.091 0.000 4.274 67 C HA -0.184 4.278 4.460 0.003 0.000 0.297 67 C C 1.634 176.734 174.990 0.182 0.000 1.446 67 C CA 0.842 59.933 59.018 0.121 0.000 2.016 67 C CB -2.370 25.439 27.740 0.115 0.000 1.273 67 C HN 1.280 nan 8.230 nan 0.000 0.782 68 G N -1.713 107.153 108.800 0.110 0.000 2.284 68 G HA2 -0.214 3.748 3.960 0.003 0.000 0.230 68 G HA3 -0.214 3.748 3.960 0.003 0.000 0.230 68 G C -0.288 174.592 174.900 -0.033 0.000 1.021 68 G CA 0.414 45.524 45.100 0.017 0.000 0.619 68 G HN 0.808 nan 8.290 nan 0.000 0.510 69 H N 1.842 120.914 119.070 0.002 0.000 2.690 69 H HA 0.590 5.148 4.556 0.004 0.000 0.314 69 H C 0.580 175.909 175.328 0.002 0.000 1.069 69 H CA 0.136 56.186 56.048 0.003 0.000 1.436 69 H CB 0.830 30.594 29.762 0.003 0.000 1.462 69 H HN 0.291 nan 8.280 nan 0.000 0.511 70 K N 1.892 122.347 120.400 0.091 0.000 2.174 70 K HA 0.702 5.024 4.320 0.003 0.000 0.275 70 K C -0.479 176.158 176.600 0.062 0.000 1.015 70 K CA -0.641 55.680 56.287 0.057 0.000 0.933 70 K CB 1.343 33.860 32.500 0.028 0.000 1.025 70 K HN 0.689 nan 8.250 nan 0.000 0.463 71 A N 2.936 125.783 122.820 0.045 0.000 2.549 71 A HA 0.630 4.952 4.320 0.003 0.000 0.297 71 A C -1.356 176.245 177.584 0.029 0.000 1.061 71 A CA -0.797 51.262 52.037 0.037 0.000 0.690 71 A CB 1.128 20.148 19.000 0.033 0.000 1.287 71 A HN 0.483 nan 8.150 nan 0.000 0.402 72 I N 0.838 121.424 120.570 0.027 0.000 2.569 72 I HA 0.847 5.019 4.170 0.003 0.000 0.296 72 I C 0.614 176.748 176.117 0.029 0.000 1.028 72 I CA 0.021 61.338 61.300 0.028 0.000 1.082 72 I CB 1.219 39.235 38.000 0.027 0.000 1.264 72 I HN 1.142 nan 8.210 nan 0.000 0.429 73 G N 3.508 112.328 108.800 0.035 0.000 2.321 73 G HA2 0.300 4.262 3.960 0.003 0.000 0.296 73 G HA3 0.300 4.262 3.960 0.003 0.000 0.296 73 G C -1.379 173.552 174.900 0.052 0.000 1.287 73 G CA -0.541 44.582 45.100 0.038 0.000 0.846 73 G HN 0.400 nan 8.290 nan 0.000 0.508 74 T N 0.178 114.765 114.554 0.055 0.000 2.869 74 T HA 0.547 4.899 4.350 0.003 0.000 0.295 74 T C -0.167 174.578 174.700 0.076 0.000 0.987 74 T CA -0.055 62.091 62.100 0.075 0.000 1.109 74 T CB 1.363 70.271 68.868 0.068 0.000 0.932 74 T HN 0.616 nan 8.240 nan 0.000 0.518 75 V N 4.784 124.763 119.914 0.108 0.000 2.588 75 V HA 0.458 4.580 4.120 0.003 0.000 0.304 75 V C -0.307 175.871 176.094 0.141 0.000 1.042 75 V CA -0.900 61.455 62.300 0.091 0.000 0.877 75 V CB 1.732 33.588 31.823 0.054 0.000 0.996 75 V HN 0.705 nan 8.190 nan 0.000 0.425 76 L N 4.775 126.056 121.223 0.097 0.000 2.309 76 L HA 0.724 5.066 4.340 0.003 0.000 0.282 76 L C -0.706 176.209 176.870 0.075 0.000 1.036 76 L CA -0.821 54.082 54.840 0.105 0.000 0.806 76 L CB 1.874 43.974 42.059 0.067 0.000 1.220 76 L HN 0.334 nan 8.230 nan 0.000 0.429 77 V N 1.705 121.670 119.914 0.085 0.000 2.487 77 V HA 0.936 5.058 4.120 0.003 0.000 0.298 77 V C 0.298 176.385 176.094 -0.012 0.000 1.028 77 V CA -0.256 62.058 62.300 0.022 0.000 0.860 77 V CB 1.417 33.248 31.823 0.014 0.000 0.991 77 V HN 1.014 nan 8.190 nan 0.000 0.427 78 G N 4.585 113.371 108.800 -0.023 0.000 2.427 78 G HA2 0.460 4.422 3.960 0.003 0.000 0.306 78 G HA3 0.460 4.422 3.960 0.003 0.000 0.306 78 G C -3.050 171.837 174.900 -0.023 0.000 1.280 78 G CA -0.509 44.574 45.100 -0.028 0.000 0.837 78 G HN 0.395 nan 8.290 nan 0.000 0.482 79 P HA 0.156 nan 4.420 nan 0.000 0.238 79 P C 0.158 177.451 177.300 -0.011 0.000 1.714 79 P CA 0.450 63.542 63.100 -0.013 0.000 0.908 79 P CB -0.270 31.426 31.700 -0.007 0.000 1.893 80 T N 2.011 116.556 114.554 -0.014 0.000 2.845 80 T HA 0.303 4.655 4.350 0.003 0.000 0.288 80 T C -1.051 173.639 174.700 -0.015 0.000 0.980 80 T CA -1.949 60.142 62.100 -0.015 0.000 1.071 80 T CB 0.823 69.682 68.868 -0.016 0.000 0.941 80 T HN 0.080 nan 8.240 nan 0.000 0.487 81 P HA 0.149 nan 4.420 nan 0.000 0.233 81 P C 0.078 177.370 177.300 -0.014 0.000 1.167 81 P CA 0.263 63.355 63.100 -0.013 0.000 0.770 81 P CB 0.303 31.996 31.700 -0.012 0.000 0.837 82 V N 0.239 120.144 119.914 -0.015 0.000 2.932 82 V HA 0.361 4.483 4.120 0.003 0.000 0.307 82 V C -1.308 174.777 176.094 -0.016 0.000 1.147 82 V CA -1.090 61.201 62.300 -0.015 0.000 0.951 82 V CB 2.260 34.074 31.823 -0.014 0.000 1.031 82 V HN -0.160 nan 8.190 nan 0.000 0.426 83 N N 5.198 123.889 118.700 -0.015 0.000 2.497 83 N HA 0.449 5.191 4.740 0.003 0.000 0.268 83 N C -0.731 174.770 175.510 -0.014 0.000 1.171 83 N CA 0.288 53.329 53.050 -0.015 0.000 0.948 83 N CB 1.064 39.541 38.487 -0.016 0.000 1.069 83 N HN 0.592 nan 8.380 nan 0.000 0.460 84 I N 3.044 123.605 120.570 -0.014 0.000 2.436 84 I HA 0.297 4.469 4.170 0.003 0.000 0.289 84 I C -0.283 175.828 176.117 -0.011 0.000 1.010 84 I CA -0.734 60.558 61.300 -0.014 0.000 1.098 84 I CB 1.730 39.721 38.000 -0.016 0.000 1.266 84 I HN 0.152 nan 8.210 nan 0.000 0.434 85 I N 5.525 126.088 120.570 -0.011 0.000 2.307 85 I HA 0.356 4.528 4.170 0.003 0.000 0.289 85 I C 0.850 176.960 176.117 -0.011 0.000 1.021 85 I CA 0.056 61.350 61.300 -0.009 0.000 1.224 85 I CB 0.628 38.621 38.000 -0.011 0.000 1.376 85 I HN 0.625 nan 8.210 nan 0.000 0.470 86 G N 5.745 114.541 108.800 -0.006 0.000 2.537 86 G HA2 0.357 4.319 3.960 0.003 0.000 0.297 86 G HA3 0.357 4.319 3.960 0.003 0.000 0.297 86 G C 0.918 175.815 174.900 -0.006 0.000 1.310 86 G CA -0.508 44.587 45.100 -0.007 0.000 1.027 86 G HN 0.566 nan 8.290 nan 0.000 0.505 87 R N 0.154 120.651 120.500 -0.005 0.000 2.127 87 R HA -0.142 4.200 4.340 0.003 0.000 0.238 87 R C 2.375 178.675 176.300 0.001 0.000 1.134 87 R CA 1.478 57.576 56.100 -0.004 0.000 0.975 87 R CB -0.190 30.109 30.300 -0.002 0.000 0.865 87 R HN 0.707 nan 8.270 nan 0.000 0.447 88 N N 1.168 119.871 118.700 0.006 0.000 2.223 88 N HA -0.188 4.554 4.740 0.003 0.000 0.185 88 N C 1.526 177.042 175.510 0.010 0.000 1.016 88 N CA 1.429 54.485 53.050 0.011 0.000 0.863 88 N CB -0.219 38.279 38.487 0.017 0.000 0.983 88 N HN 0.305 nan 8.380 nan 0.000 0.429 89 L N -0.240 120.987 121.223 0.006 0.000 2.470 89 L HA 0.228 4.570 4.340 0.003 0.000 0.219 89 L C 2.392 179.258 176.870 -0.005 0.000 1.071 89 L CA -0.013 54.830 54.840 0.005 0.000 0.850 89 L CB -0.114 41.949 42.059 0.006 0.000 1.040 89 L HN -0.017 nan 8.230 nan 0.000 0.475 90 L N 0.263 121.479 121.223 -0.011 0.000 2.083 90 L HA -0.191 4.151 4.340 0.003 0.000 0.209 90 L C 2.825 179.681 176.870 -0.023 0.000 1.083 90 L CA 1.952 56.779 54.840 -0.023 0.000 0.752 90 L CB -0.962 41.084 42.059 -0.022 0.000 0.899 90 L HN 0.456 nan 8.230 nan 0.000 0.433 91 T N -3.677 110.871 114.554 -0.011 0.000 2.788 91 T HA -0.193 4.159 4.350 0.003 0.000 0.268 91 T C 1.822 176.519 174.700 -0.005 0.000 1.044 91 T CA 0.721 62.817 62.100 -0.007 0.000 1.139 91 T CB -0.236 68.632 68.868 -0.000 0.000 0.867 91 T HN 0.236 nan 8.240 nan 0.000 0.454 92 Q N 1.415 121.215 119.800 0.000 0.000 2.291 92 Q HA 0.075 4.417 4.340 0.003 0.000 0.206 92 Q C 2.369 178.376 176.000 0.012 0.000 0.976 92 Q CA 1.114 56.924 55.803 0.010 0.000 0.875 92 Q CB -0.514 28.235 28.738 0.018 0.000 0.927 92 Q HN 0.909 nan 8.270 nan 0.000 0.450 93 I N -4.289 116.271 120.570 -0.017 0.000 3.875 93 I HA 0.377 4.549 4.170 0.003 0.000 0.329 93 I C 0.770 176.835 176.117 -0.086 0.000 1.295 93 I CA 0.512 61.778 61.300 -0.057 0.000 1.129 93 I CB -0.040 37.868 38.000 -0.153 0.000 1.008 93 I HN 0.105 nan 8.210 nan 0.000 0.413 94 G N 1.579 110.354 108.800 -0.041 0.000 2.160 94 G HA2 -0.303 3.659 3.960 0.003 0.000 0.244 94 G HA3 -0.303 3.659 3.960 0.003 0.000 0.244 94 G C 0.211 175.082 174.900 -0.048 0.000 1.022 94 G CA 0.100 45.180 45.100 -0.032 0.000 0.741 94 G HN 0.595 nan 8.290 nan 0.000 0.508 95 C N 1.891 121.157 119.300 -0.056 0.000 2.585 95 C HA 0.793 5.255 4.460 0.003 0.000 0.406 95 C C 1.173 176.147 174.990 -0.027 0.000 1.312 95 C CA 0.838 59.825 59.018 -0.052 0.000 1.924 95 C CB -0.384 27.322 27.740 -0.057 0.000 2.578 95 C HN 1.133 nan 8.230 nan 0.000 0.580 96 T N 4.690 119.233 114.554 -0.019 0.000 2.883 96 T HA 0.621 4.973 4.350 0.003 0.000 0.296 96 T C -1.084 173.621 174.700 0.010 0.000 1.117 96 T CA -0.905 61.192 62.100 -0.004 0.000 1.006 96 T CB 1.173 70.038 68.868 -0.005 0.000 1.191 96 T HN 0.384 nan 8.240 nan 0.000 0.508 97 L N 2.347 123.590 121.223 0.033 0.000 2.295 97 L HA 0.625 4.967 4.340 0.003 0.000 0.285 97 L C -0.584 176.352 176.870 0.111 0.000 1.035 97 L CA -0.387 54.497 54.840 0.074 0.000 0.806 97 L CB 0.835 42.953 42.059 0.099 0.000 1.214 97 L HN 0.825 nan 8.230 nan 0.000 0.426 98 N N 4.085 122.868 118.700 0.137 0.000 2.225 98 N HA 0.816 5.558 4.740 0.003 0.000 0.298 98 N C -1.096 174.565 175.510 0.251 0.000 1.076 98 N CA -0.443 52.671 53.050 0.106 0.000 0.792 98 N CB 2.237 40.741 38.487 0.027 0.000 1.498 98 N HN 0.396 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574