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 1w5y_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 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.111 63.100 0.017 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 Q N 0.628 120.435 119.800 0.011 0.000 2.325 2 Q HA 0.659 5.001 4.340 0.003 0.000 0.270 2 Q C -1.161 174.846 176.000 0.011 0.000 1.020 2 Q CA -0.634 55.175 55.803 0.009 0.000 0.785 2 Q CB 1.158 29.906 28.738 0.017 0.000 1.259 2 Q HN 0.368 nan 8.270 nan 0.000 0.452 3 I N 3.746 124.315 120.570 -0.001 0.000 2.339 3 I HA 0.282 4.454 4.170 0.003 0.000 0.290 3 I C 0.521 176.626 176.117 -0.020 0.000 0.994 3 I CA -0.699 60.600 61.300 -0.002 0.000 1.191 3 I CB 1.752 39.745 38.000 -0.012 0.000 1.343 3 I HN 0.655 nan 8.210 nan 0.000 0.458 4 T N 3.682 118.233 114.554 -0.005 0.000 2.849 4 T HA 0.465 4.817 4.350 0.003 0.000 0.284 4 T C 0.442 175.063 174.700 -0.132 0.000 1.004 4 T CA -0.636 61.417 62.100 -0.078 0.000 1.021 4 T CB 1.329 70.216 68.868 0.033 0.000 1.013 4 T HN 0.481 nan 8.240 nan 0.000 0.527 5 L N 0.261 121.291 121.223 -0.321 0.000 2.872 5 L HA 0.317 4.659 4.340 0.003 0.000 0.245 5 L C 1.097 177.835 176.870 -0.220 0.000 1.211 5 L CA -0.578 54.113 54.840 -0.247 0.000 1.013 5 L CB -0.320 41.587 42.059 -0.253 0.000 1.326 5 L HN 0.782 nan 8.230 nan 0.000 0.525 6 W N 0.557 121.851 121.300 -0.011 0.000 2.374 6 W HA -0.090 4.571 4.660 0.003 0.000 0.288 6 W C 1.075 177.588 176.519 -0.011 0.000 1.218 6 W CA 0.097 57.435 57.345 -0.011 0.000 1.245 6 W CB 0.043 29.498 29.460 -0.008 0.000 1.126 6 W HN 0.206 nan 8.180 nan 0.000 0.545 7 Q N -1.105 118.805 119.800 0.183 0.000 2.496 7 Q HA 0.379 4.721 4.340 0.003 0.000 0.286 7 Q C -0.318 175.708 176.000 0.044 0.000 1.103 7 Q CA -0.978 54.886 55.803 0.103 0.000 0.813 7 Q CB 1.041 29.836 28.738 0.096 0.000 1.444 7 Q HN -0.139 nan 8.270 nan 0.000 0.443 8 R N 2.061 122.578 120.500 0.027 0.000 2.522 8 R HA 0.112 4.454 4.340 0.003 0.000 0.284 8 R C -1.896 174.407 176.300 0.005 0.000 1.032 8 R CA -0.989 55.114 56.100 0.006 0.000 1.049 8 R CB -0.033 30.269 30.300 0.003 0.000 0.956 8 R HN 0.373 nan 8.270 nan 0.000 0.422 9 P HA 0.057 nan 4.420 nan 0.000 0.244 9 P C -0.751 176.544 177.300 -0.008 0.000 1.769 9 P CA 0.223 63.317 63.100 -0.009 0.000 1.102 9 P CB 0.138 31.824 31.700 -0.023 0.000 1.937 10 L N 3.301 124.524 121.223 -0.000 0.000 2.334 10 L HA 0.547 4.889 4.340 0.003 0.000 0.277 10 L C 0.865 177.736 176.870 0.001 0.000 1.075 10 L CA -0.835 54.004 54.840 -0.001 0.000 0.804 10 L CB 1.615 43.675 42.059 0.002 0.000 1.174 10 L HN 0.135 nan 8.230 nan 0.000 0.438 11 V N -0.995 118.919 119.914 -0.001 0.000 3.160 11 V HA 0.610 4.732 4.120 0.003 0.000 0.310 11 V C -0.283 175.813 176.094 0.003 0.000 1.181 11 V CA -0.669 61.632 62.300 0.002 0.000 1.047 11 V CB 1.929 33.750 31.823 -0.002 0.000 1.068 11 V HN 0.636 nan 8.190 nan 0.000 0.441 12 T N 3.735 118.294 114.554 0.008 0.000 2.799 12 T HA 0.735 5.087 4.350 0.003 0.000 0.286 12 T C -0.074 174.632 174.700 0.010 0.000 0.973 12 T CA -0.006 62.098 62.100 0.008 0.000 1.035 12 T CB 0.674 69.548 68.868 0.010 0.000 0.932 12 T HN 0.954 nan 8.240 nan 0.000 0.469 13 I N -0.241 120.333 120.570 0.005 0.000 2.846 13 I HA 0.773 4.944 4.170 0.003 0.000 0.307 13 I C -0.728 175.390 176.117 0.002 0.000 1.053 13 I CA -1.298 60.005 61.300 0.007 0.000 1.050 13 I CB 2.283 40.284 38.000 0.001 0.000 1.239 13 I HN 0.380 nan 8.210 nan 0.000 0.439 14 K N 5.139 125.541 120.400 0.004 0.000 2.413 14 K HA 0.704 5.026 4.320 0.003 0.000 0.257 14 K C -1.869 174.727 176.600 -0.007 0.000 0.946 14 K CA -0.649 55.637 56.287 -0.002 0.000 0.823 14 K CB 2.075 34.576 32.500 0.002 0.000 1.109 14 K HN 0.843 nan 8.250 nan 0.000 0.427 15 I N 2.415 122.975 120.570 -0.016 0.000 2.752 15 I HA 0.366 4.538 4.170 0.003 0.000 0.295 15 I C 0.401 176.496 176.117 -0.035 0.000 1.219 15 I CA -0.027 61.258 61.300 -0.026 0.000 1.030 15 I CB 1.939 39.919 38.000 -0.034 0.000 1.259 15 I HN 0.878 nan 8.210 nan 0.000 0.423 16 G N 4.464 113.240 108.800 -0.040 0.000 2.296 16 G HA2 -0.161 3.801 3.960 0.003 0.000 0.282 16 G HA3 -0.161 3.801 3.960 0.003 0.000 0.282 16 G C 1.026 175.908 174.900 -0.030 0.000 1.014 16 G CA 0.596 45.670 45.100 -0.044 0.000 0.812 16 G HN 2.165 nan 8.290 nan 0.000 0.508 17 G N -2.110 106.677 108.800 -0.022 0.000 2.147 17 G HA2 -0.173 3.789 3.960 0.003 0.000 0.244 17 G HA3 -0.173 3.789 3.960 0.003 0.000 0.244 17 G C 0.021 174.912 174.900 -0.016 0.000 1.005 17 G CA 1.053 46.144 45.100 -0.016 0.000 0.713 17 G HN 1.236 nan 8.290 nan 0.000 0.515 18 Q N -1.078 118.711 119.800 -0.019 0.000 2.394 18 Q HA 0.697 5.039 4.340 0.003 0.000 0.273 18 Q C -0.215 175.777 176.000 -0.014 0.000 1.089 18 Q CA -0.912 54.880 55.803 -0.018 0.000 0.812 18 Q CB 2.199 30.922 28.738 -0.024 0.000 1.353 18 Q HN 0.257 nan 8.270 nan 0.000 0.438 19 L N 2.303 123.520 121.223 -0.011 0.000 2.275 19 L HA 0.529 4.871 4.340 0.003 0.000 0.288 19 L C -0.342 176.522 176.870 -0.009 0.000 1.046 19 L CA -0.223 54.612 54.840 -0.008 0.000 0.805 19 L CB 0.814 42.870 42.059 -0.004 0.000 1.193 19 L HN 0.445 nan 8.230 nan 0.000 0.426 20 K N 2.177 122.572 120.400 -0.009 0.000 2.466 20 K HA 0.455 4.777 4.320 0.003 0.000 0.260 20 K C -1.202 175.394 176.600 -0.007 0.000 1.011 20 K CA -0.886 55.395 56.287 -0.010 0.000 0.871 20 K CB 2.745 35.236 32.500 -0.015 0.000 1.404 20 K HN 0.412 nan 8.250 nan 0.000 0.450 21 E N 0.701 120.897 120.200 -0.007 0.000 2.175 21 E HA 0.588 4.940 4.350 0.003 0.000 0.278 21 E C -1.626 174.970 176.600 -0.007 0.000 0.969 21 E CA -0.616 55.782 56.400 -0.005 0.000 0.796 21 E CB 1.474 31.171 29.700 -0.004 0.000 1.104 21 E HN 0.616 nan 8.360 nan 0.000 0.395 22 A N 3.740 126.556 122.820 -0.006 0.000 2.556 22 A HA 0.549 4.871 4.320 0.003 0.000 0.294 22 A C -1.798 175.780 177.584 -0.009 0.000 1.091 22 A CA -0.775 51.257 52.037 -0.009 0.000 0.704 22 A CB 1.334 20.328 19.000 -0.009 0.000 1.300 22 A HN 0.565 nan 8.150 nan 0.000 0.406 23 L N 1.221 122.437 121.223 -0.012 0.000 2.289 23 L HA 0.559 4.901 4.340 0.003 0.000 0.285 23 L C -0.759 176.101 176.870 -0.017 0.000 1.049 23 L CA -0.283 54.549 54.840 -0.014 0.000 0.804 23 L CB 0.843 42.892 42.059 -0.015 0.000 1.195 23 L HN 0.586 nan 8.230 nan 0.000 0.428 24 L N 5.053 126.264 121.223 -0.020 0.000 2.407 24 L HA 0.261 4.603 4.340 0.003 0.000 0.282 24 L C -0.443 176.411 176.870 -0.026 0.000 1.110 24 L CA -0.008 54.818 54.840 -0.024 0.000 0.863 24 L CB 0.210 42.252 42.059 -0.029 0.000 1.207 24 L HN 0.589 nan 8.230 nan 0.000 0.454 25 D N 2.087 122.472 120.400 -0.024 0.000 2.464 25 D HA 0.100 4.742 4.640 0.003 0.000 0.243 25 D C 1.218 177.502 176.300 -0.026 0.000 1.104 25 D CA -0.360 53.624 54.000 -0.027 0.000 0.883 25 D CB 1.480 42.265 40.800 -0.025 0.000 1.050 25 D HN 0.569 nan 8.370 nan 0.000 0.524 26 T N -0.248 114.289 114.554 -0.028 0.000 3.051 26 T HA 0.014 4.366 4.350 0.003 0.000 0.269 26 T C 1.675 176.360 174.700 -0.024 0.000 1.127 26 T CA 0.683 62.769 62.100 -0.024 0.000 1.107 26 T CB 0.095 68.948 68.868 -0.025 0.000 0.898 26 T HN 0.293 nan 8.240 nan 0.000 0.517 27 G N 0.630 109.412 108.800 -0.030 0.000 2.880 27 G HA2 0.486 4.448 3.960 0.003 0.000 0.209 27 G HA3 0.486 4.448 3.960 0.003 0.000 0.209 27 G C 0.484 175.366 174.900 -0.030 0.000 1.157 27 G CA 0.032 45.113 45.100 -0.031 0.000 0.779 27 G HN 0.806 nan 8.290 nan 0.000 0.539 28 A N 0.537 123.341 122.820 -0.026 0.000 2.260 28 A HA 0.514 4.836 4.320 0.003 0.000 0.308 28 A C 0.736 178.312 177.584 -0.015 0.000 1.254 28 A CA -0.470 51.552 52.037 -0.024 0.000 0.874 28 A CB 0.762 19.749 19.000 -0.022 0.000 1.153 28 A HN 0.058 nan 8.150 nan 0.000 0.527 29 D N 1.048 121.441 120.400 -0.012 0.000 2.144 29 D HA -0.053 4.589 4.640 0.003 0.000 0.200 29 D C 0.126 176.429 176.300 0.004 0.000 0.978 29 D CA 1.516 55.515 54.000 -0.002 0.000 0.833 29 D CB 0.308 41.110 40.800 0.003 0.000 0.961 29 D HN 0.624 nan 8.370 nan 0.000 0.470 30 D N -0.675 119.728 120.400 0.005 0.000 2.553 30 D HA 0.275 4.917 4.640 0.003 0.000 0.249 30 D C -0.418 175.887 176.300 0.010 0.000 1.062 30 D CA -0.323 53.685 54.000 0.013 0.000 1.085 30 D CB 1.745 42.559 40.800 0.024 0.000 1.350 30 D HN -0.252 nan 8.370 nan 0.000 0.575 31 T N 0.492 115.057 114.554 0.017 0.000 2.767 31 T HA 0.436 4.788 4.350 0.003 0.000 0.284 31 T C -0.561 174.150 174.700 0.018 0.000 0.973 31 T CA -0.489 61.618 62.100 0.013 0.000 0.996 31 T CB 1.216 70.093 68.868 0.015 0.000 0.927 31 T HN 0.105 nan 8.240 nan 0.000 0.456 32 V N 6.074 125.993 119.914 0.009 0.000 2.577 32 V HA 0.673 4.795 4.120 0.003 0.000 0.303 32 V C -1.409 174.685 176.094 -0.001 0.000 1.042 32 V CA -0.779 61.527 62.300 0.010 0.000 0.872 32 V CB 1.275 33.103 31.823 0.007 0.000 0.998 32 V HN 0.779 nan 8.190 nan 0.000 0.423 33 L N 5.368 126.589 121.223 -0.004 0.000 2.333 33 L HA 0.629 4.971 4.340 0.003 0.000 0.269 33 L C 0.319 177.176 176.870 -0.021 0.000 1.010 33 L CA -0.865 53.965 54.840 -0.017 0.000 0.818 33 L CB 2.055 44.097 42.059 -0.028 0.000 1.306 33 L HN 0.813 nan 8.230 nan 0.000 0.430 34 E N 0.931 121.116 120.200 -0.025 0.000 2.422 34 E HA 0.033 4.385 4.350 0.003 0.000 0.260 34 E C -0.693 175.885 176.600 -0.037 0.000 1.108 34 E CA -0.734 55.650 56.400 -0.027 0.000 0.943 34 E CB 0.534 30.219 29.700 -0.024 0.000 0.961 34 E HN 0.321 nan 8.360 nan 0.000 0.443 35 E N 1.584 121.760 120.200 -0.039 0.000 2.765 35 E HA -0.064 4.287 4.350 0.003 0.000 0.256 35 E C 0.117 176.683 176.600 -0.056 0.000 0.935 35 E CA 0.993 57.362 56.400 -0.051 0.000 0.954 35 E CB 0.055 29.727 29.700 -0.047 0.000 0.908 35 E HN 0.547 nan 8.360 nan 0.000 0.500 36 M N -0.545 119.010 119.600 -0.075 0.000 3.012 36 M HA 0.329 4.811 4.480 0.003 0.000 0.272 36 M C -0.894 175.340 176.300 -0.110 0.000 1.187 36 M CA -0.901 54.349 55.300 -0.083 0.000 0.813 36 M CB 1.862 34.409 32.600 -0.087 0.000 1.626 36 M HN 0.101 nan 8.290 nan 0.000 0.507 37 S N 1.113 116.752 115.700 -0.102 0.000 2.442 37 S HA 0.812 5.284 4.470 0.003 0.000 0.297 37 S C -1.106 173.391 174.600 -0.171 0.000 1.131 37 S CA -0.635 57.502 58.200 -0.105 0.000 1.092 37 S CB 0.349 63.520 63.200 -0.049 0.000 0.998 37 S HN 0.588 nan 8.310 nan 0.000 0.478 38 L N 5.683 126.740 121.223 -0.277 0.000 2.371 38 L HA 0.638 4.980 4.340 0.003 0.000 0.262 38 L C -2.013 174.776 176.870 -0.135 0.000 1.006 38 L CA -2.128 52.489 54.840 -0.371 0.000 0.818 38 L CB 2.367 43.886 42.059 -0.900 0.000 1.354 38 L HN 0.535 nan 8.230 nan 0.000 0.415 39 P HA 0.457 nan 4.420 nan 0.000 0.276 39 P C -0.139 177.300 177.300 0.231 0.000 1.252 39 P CA 0.143 63.304 63.100 0.102 0.000 0.802 39 P CB 1.480 33.213 31.700 0.054 0.000 1.035 40 G N 0.028 108.961 108.800 0.222 0.000 2.712 40 G HA2 -0.132 3.830 3.960 0.003 0.000 0.683 40 G HA3 -0.132 3.830 3.960 0.003 0.000 0.683 40 G C -0.791 174.264 174.900 0.258 0.000 1.320 40 G CA -0.598 44.635 45.100 0.220 0.000 0.847 40 G HN 0.849 nan 8.290 nan 0.000 0.553 41 R N -0.214 120.355 120.500 0.115 0.000 2.528 41 R HA 0.633 4.975 4.340 0.003 0.000 0.271 41 R C 0.454 176.701 176.300 -0.088 0.000 1.056 41 R CA -0.399 55.685 56.100 -0.027 0.000 1.117 41 R CB 0.491 30.718 30.300 -0.123 0.000 1.085 41 R HN 0.870 nan 8.270 nan 0.000 0.530 42 W N 1.496 122.613 121.300 -0.305 0.000 2.929 42 W HA 0.545 5.207 4.660 0.003 0.000 0.345 42 W C -1.516 174.843 176.519 -0.267 0.000 1.151 42 W CA -1.155 55.883 57.345 -0.512 0.000 1.111 42 W CB 0.632 29.515 29.460 -0.963 0.000 1.449 42 W HN 0.363 nan 8.180 nan 0.000 0.572 43 K N 2.011 122.439 120.400 0.047 0.000 2.371 43 K HA 0.418 4.740 4.320 0.003 0.000 0.251 43 K C -2.539 174.198 176.600 0.229 0.000 0.934 43 K CA -1.739 54.551 56.287 0.006 0.000 0.798 43 K CB 2.905 35.386 32.500 -0.030 0.000 1.204 43 K HN 0.040 nan 8.250 nan 0.000 0.427 44 P HA 0.151 nan 4.420 nan 0.000 0.275 44 P C -1.267 176.108 177.300 0.125 0.000 1.228 44 P CA -0.266 62.979 63.100 0.242 0.000 0.786 44 P CB 1.140 32.974 31.700 0.223 0.000 0.927 45 K N 1.970 122.437 120.400 0.112 0.000 2.556 45 K HA 0.605 4.927 4.320 0.003 0.000 0.274 45 K C -1.543 175.115 176.600 0.095 0.000 0.966 45 K CA -0.971 55.369 56.287 0.088 0.000 0.865 45 K CB 1.835 34.386 32.500 0.084 0.000 1.444 45 K HN 0.280 nan 8.250 nan 0.000 0.433 46 M N 4.474 124.139 119.600 0.109 0.000 2.243 46 M HA 0.486 4.968 4.480 0.003 0.000 0.324 46 M C -1.147 175.312 176.300 0.265 0.000 1.031 46 M CA -0.735 54.667 55.300 0.169 0.000 0.949 46 M CB 1.272 33.940 32.600 0.114 0.000 1.615 46 M HN 0.509 nan 8.290 nan 0.000 0.430 47 I N 1.005 121.725 120.570 0.251 0.000 2.569 47 I HA 1.028 5.200 4.170 0.003 0.000 0.296 47 I C -0.197 175.876 176.117 -0.073 0.000 1.028 47 I CA -0.829 60.555 61.300 0.140 0.000 1.082 47 I CB 2.111 40.135 38.000 0.040 0.000 1.264 47 I HN 0.688 nan 8.210 nan 0.000 0.429 48 G N 2.439 110.938 108.800 -0.501 0.000 2.482 48 G HA2 0.768 4.730 3.960 0.003 0.000 0.317 48 G HA3 0.768 4.730 3.960 0.003 0.000 0.317 48 G C -0.676 173.882 174.900 -0.570 0.000 1.241 48 G CA -0.534 43.851 45.100 -1.192 0.000 0.967 48 G HN 1.095 nan 8.290 nan 0.000 0.482 49 G N -0.204 108.333 108.800 -0.438 0.000 3.003 49 G HA2 0.477 4.439 3.960 0.003 0.000 0.243 49 G HA3 0.477 4.439 3.960 0.003 0.000 0.243 49 G C -1.113 173.677 174.900 -0.185 0.000 1.176 49 G CA -0.817 44.140 45.100 -0.237 0.000 0.812 49 G HN 0.607 nan 8.290 nan 0.000 0.584 50 I N 1.605 122.107 120.570 -0.114 0.000 2.533 50 I HA 0.404 4.576 4.170 0.003 0.000 0.284 50 I C 1.430 177.507 176.117 -0.067 0.000 1.109 50 I CA 1.978 63.232 61.300 -0.077 0.000 1.412 50 I CB 0.842 38.810 38.000 -0.054 0.000 1.396 50 I HN 1.232 nan 8.210 nan 0.000 0.543 51 G N 3.233 112.004 108.800 -0.048 0.000 2.254 51 G HA2 0.098 4.060 3.960 0.003 0.000 0.225 51 G HA3 0.098 4.060 3.960 0.003 0.000 0.225 51 G C 0.551 175.445 174.900 -0.009 0.000 1.003 51 G CA -0.246 44.840 45.100 -0.024 0.000 0.622 51 G HN 1.607 nan 8.290 nan 0.000 0.507 52 G N -1.271 107.499 108.800 -0.050 0.000 2.280 52 G HA2 0.452 4.414 3.960 0.003 0.000 0.277 52 G HA3 0.452 4.414 3.960 0.003 0.000 0.277 52 G C -0.718 174.118 174.900 -0.107 0.000 1.288 52 G CA -0.144 44.966 45.100 0.017 0.000 1.075 52 G HN 1.029 nan 8.290 nan 0.000 0.480 53 F N 0.705 120.657 119.950 0.003 0.000 2.483 53 F HA 0.845 5.372 4.527 0.000 0.000 0.329 53 F C 0.985 176.788 175.800 0.004 0.000 1.064 53 F CA -0.462 57.541 58.000 0.004 0.000 0.986 53 F CB 1.831 40.834 39.000 0.006 0.000 1.218 53 F HN 0.632 nan 8.300 nan 0.000 0.484 54 I N -0.904 119.780 120.570 0.190 0.000 2.865 54 I HA 0.533 4.705 4.170 0.003 0.000 0.302 54 I C -1.221 174.963 176.117 0.111 0.000 1.140 54 I CA -1.151 60.214 61.300 0.109 0.000 1.021 54 I CB 2.264 40.294 38.000 0.049 0.000 1.233 54 I HN 0.457 nan 8.210 nan 0.000 0.427 55 K N 4.395 124.840 120.400 0.075 0.000 2.201 55 K HA 0.674 4.996 4.320 0.003 0.000 0.278 55 K C -0.821 175.802 176.600 0.039 0.000 1.027 55 K CA -0.547 55.779 56.287 0.065 0.000 0.909 55 K CB 1.483 34.015 32.500 0.052 0.000 1.062 55 K HN 0.686 nan 8.250 nan 0.000 0.465 56 V N 0.779 120.720 119.914 0.045 0.000 3.141 56 V HA 0.628 4.750 4.120 0.003 0.000 0.312 56 V C -0.888 175.216 176.094 0.016 0.000 1.157 56 V CA -1.264 61.048 62.300 0.019 0.000 1.041 56 V CB 1.787 33.633 31.823 0.039 0.000 1.071 56 V HN 0.763 nan 8.190 nan 0.000 0.441 57 R N 1.472 121.951 120.500 -0.034 0.000 2.294 57 R HA 0.463 4.805 4.340 0.003 0.000 0.319 57 R C -0.673 175.657 176.300 0.051 0.000 0.984 57 R CA -0.438 55.621 56.100 -0.069 0.000 0.861 57 R CB 1.778 31.791 30.300 -0.478 0.000 1.104 57 R HN 0.890 nan 8.270 nan 0.000 0.451 58 Q N 3.443 123.287 119.800 0.073 0.000 2.303 58 Q HA 0.214 4.556 4.340 0.003 0.000 0.257 58 Q C -1.474 174.522 176.000 -0.007 0.000 0.941 58 Q CA -0.400 55.453 55.803 0.082 0.000 0.931 58 Q CB 0.766 29.551 28.738 0.080 0.000 1.215 58 Q HN 0.501 nan 8.270 nan 0.000 0.437 59 Y N 2.261 122.630 120.300 0.115 0.000 2.364 59 Y HA 0.351 4.902 4.550 0.003 0.000 0.340 59 Y C -0.196 175.748 175.900 0.072 0.000 0.975 59 Y CA -0.768 57.398 58.100 0.110 0.000 1.089 59 Y CB 1.664 40.177 38.460 0.088 0.000 1.192 59 Y HN 0.591 nan 8.280 nan 0.000 0.454 60 D N 1.382 121.900 120.400 0.197 0.000 2.384 60 D HA 0.230 4.872 4.640 0.003 0.000 0.250 60 D C -0.346 176.022 176.300 0.114 0.000 1.029 60 D CA -0.577 53.497 54.000 0.125 0.000 0.990 60 D CB 1.506 42.353 40.800 0.079 0.000 1.175 60 D HN 0.481 nan 8.370 nan 0.000 0.532 61 Q N -0.278 119.569 119.800 0.078 0.000 2.468 61 Q HA -0.144 4.198 4.340 0.003 0.000 0.289 61 Q C -1.084 174.953 176.000 0.061 0.000 1.299 61 Q CA 0.439 56.279 55.803 0.062 0.000 0.838 61 Q CB -0.930 27.842 28.738 0.057 0.000 1.195 61 Q HN 0.329 nan 8.270 nan 0.000 0.456 62 I N 0.832 121.439 120.570 0.060 0.000 2.353 62 I HA 0.293 4.465 4.170 0.003 0.000 0.293 62 I C 0.360 176.492 176.117 0.025 0.000 0.992 62 I CA -0.948 60.376 61.300 0.039 0.000 1.268 62 I CB 1.063 39.082 38.000 0.032 0.000 1.387 62 I HN 0.207 nan 8.210 nan 0.000 0.478 63 L N 8.320 129.552 121.223 0.015 0.000 2.276 63 L HA 0.555 4.897 4.340 0.003 0.000 0.286 63 L C -0.566 176.308 176.870 0.007 0.000 1.061 63 L CA 0.323 55.171 54.840 0.013 0.000 0.807 63 L CB 0.450 42.516 42.059 0.011 0.000 1.177 63 L HN 0.378 nan 8.230 nan 0.000 0.429 64 I N 4.154 124.731 120.570 0.013 0.000 2.647 64 I HA 0.379 4.551 4.170 0.003 0.000 0.295 64 I C -0.654 175.476 176.117 0.022 0.000 1.078 64 I CA -0.685 60.621 61.300 0.011 0.000 1.048 64 I CB 2.243 40.249 38.000 0.009 0.000 1.239 64 I HN 0.557 nan 8.210 nan 0.000 0.421 65 E N 6.159 126.373 120.200 0.022 0.000 2.113 65 E HA 0.526 4.878 4.350 0.003 0.000 0.273 65 E C -1.075 175.552 176.600 0.045 0.000 0.924 65 E CA -0.477 55.945 56.400 0.038 0.000 0.764 65 E CB 2.258 31.974 29.700 0.027 0.000 1.104 65 E HN 0.391 nan 8.360 nan 0.000 0.406 66 I N 2.646 123.258 120.570 0.070 0.000 2.359 66 I HA 0.143 4.315 4.170 0.003 0.000 0.284 66 I C -0.035 176.146 176.117 0.105 0.000 1.018 66 I CA -0.743 60.589 61.300 0.054 0.000 1.173 66 I CB 1.119 39.128 38.000 0.015 0.000 1.326 66 I HN 0.723 nan 8.210 nan 0.000 0.462 67 C N 5.273 124.627 119.300 0.090 0.000 4.235 67 C HA -0.163 4.299 4.460 0.003 0.000 0.301 67 C C 1.605 176.743 174.990 0.247 0.000 1.409 67 C CA 0.663 59.758 59.018 0.130 0.000 2.024 67 C CB -2.537 25.255 27.740 0.087 0.000 1.286 67 C HN 1.297 nan 8.230 nan 0.000 0.746 68 G N -1.246 107.642 108.800 0.146 0.000 2.176 68 G HA2 -0.237 3.725 3.960 0.003 0.000 0.253 68 G HA3 -0.237 3.725 3.960 0.003 0.000 0.253 68 G C -0.342 174.540 174.900 -0.030 0.000 0.979 68 G CA 0.666 45.794 45.100 0.048 0.000 0.641 68 G HN 0.894 nan 8.290 nan 0.000 0.530 69 H N 0.748 119.819 119.070 0.001 0.000 2.488 69 H HA 0.588 5.146 4.556 0.004 0.000 0.322 69 H C 0.343 175.673 175.328 0.002 0.000 1.078 69 H CA -0.344 55.705 56.048 0.002 0.000 1.260 69 H CB 1.023 30.787 29.762 0.003 0.000 1.425 69 H HN 0.208 nan 8.280 nan 0.000 0.471 70 K N 2.080 122.529 120.400 0.082 0.000 2.276 70 K HA 0.674 4.996 4.320 0.003 0.000 0.283 70 K C -0.527 176.108 176.600 0.059 0.000 1.044 70 K CA -0.536 55.782 56.287 0.053 0.000 0.944 70 K CB 1.194 33.708 32.500 0.023 0.000 1.012 70 K HN 0.670 nan 8.250 nan 0.000 0.472 71 A N 3.798 126.646 122.820 0.046 0.000 2.475 71 A HA 0.700 5.022 4.320 0.003 0.000 0.301 71 A C -0.977 176.624 177.584 0.029 0.000 1.059 71 A CA -0.811 51.248 52.037 0.038 0.000 0.710 71 A CB 0.983 20.004 19.000 0.036 0.000 1.288 71 A HN 0.678 nan 8.150 nan 0.000 0.408 72 I N 0.958 121.544 120.570 0.027 0.000 2.545 72 I HA 0.756 4.928 4.170 0.003 0.000 0.292 72 I C 0.542 176.676 176.117 0.029 0.000 1.040 72 I CA -0.293 61.023 61.300 0.027 0.000 1.068 72 I CB 2.456 40.472 38.000 0.026 0.000 1.251 72 I HN 1.009 nan 8.210 nan 0.000 0.424 73 G N 2.795 111.616 108.800 0.034 0.000 2.321 73 G HA2 0.256 4.218 3.960 0.003 0.000 0.296 73 G HA3 0.256 4.218 3.960 0.003 0.000 0.296 73 G C -1.335 173.596 174.900 0.051 0.000 1.287 73 G CA -0.604 44.519 45.100 0.038 0.000 0.846 73 G HN 0.370 nan 8.290 nan 0.000 0.508 74 T N 0.162 114.749 114.554 0.055 0.000 2.884 74 T HA 0.518 4.870 4.350 0.003 0.000 0.298 74 T C -0.144 174.602 174.700 0.076 0.000 0.998 74 T CA 0.053 62.199 62.100 0.076 0.000 1.124 74 T CB 1.278 70.187 68.868 0.068 0.000 0.931 74 T HN 0.629 nan 8.240 nan 0.000 0.531 75 V N 4.822 124.801 119.914 0.109 0.000 2.588 75 V HA 0.459 4.581 4.120 0.003 0.000 0.304 75 V C -0.289 175.893 176.094 0.147 0.000 1.042 75 V CA -0.882 61.474 62.300 0.094 0.000 0.877 75 V CB 1.729 33.585 31.823 0.055 0.000 0.996 75 V HN 0.700 nan 8.190 nan 0.000 0.425 76 L N 4.683 125.968 121.223 0.103 0.000 2.334 76 L HA 0.766 5.108 4.340 0.003 0.000 0.275 76 L C -0.750 176.171 176.870 0.085 0.000 1.036 76 L CA -0.888 54.019 54.840 0.113 0.000 0.807 76 L CB 1.948 44.050 42.059 0.072 0.000 1.231 76 L HN 0.327 nan 8.230 nan 0.000 0.438 77 V N 1.315 121.285 119.914 0.094 0.000 2.531 77 V HA 0.930 5.052 4.120 0.003 0.000 0.301 77 V C 0.217 176.309 176.094 -0.003 0.000 1.034 77 V CA -0.249 62.072 62.300 0.035 0.000 0.865 77 V CB 1.428 33.276 31.823 0.041 0.000 0.995 77 V HN 1.014 nan 8.190 nan 0.000 0.424 78 G N 4.673 113.463 108.800 -0.017 0.000 2.427 78 G HA2 0.472 4.434 3.960 0.003 0.000 0.306 78 G HA3 0.472 4.434 3.960 0.003 0.000 0.306 78 G C -3.068 171.820 174.900 -0.020 0.000 1.280 78 G CA -0.499 44.586 45.100 -0.024 0.000 0.837 78 G HN 0.398 nan 8.290 nan 0.000 0.482 79 P HA 0.164 nan 4.420 nan 0.000 0.232 79 P C 0.197 177.492 177.300 -0.009 0.000 1.738 79 P CA 0.395 63.488 63.100 -0.012 0.000 0.948 79 P CB -0.251 31.444 31.700 -0.007 0.000 1.943 80 T N 2.017 116.564 114.554 -0.011 0.000 2.889 80 T HA 0.263 4.615 4.350 0.003 0.000 0.291 80 T C -0.850 173.842 174.700 -0.013 0.000 0.995 80 T CA -1.851 60.241 62.100 -0.012 0.000 1.092 80 T CB 0.683 69.543 68.868 -0.013 0.000 0.954 80 T HN 0.094 nan 8.240 nan 0.000 0.506 81 P HA 0.106 nan 4.420 nan 0.000 0.226 81 P C 0.191 177.483 177.300 -0.013 0.000 1.153 81 P CA 0.420 63.513 63.100 -0.013 0.000 0.777 81 P CB 0.274 31.967 31.700 -0.013 0.000 0.794 82 V N -0.208 119.697 119.914 -0.014 0.000 3.120 82 V HA 0.339 4.461 4.120 0.003 0.000 0.303 82 V C -1.402 174.683 176.094 -0.014 0.000 1.238 82 V CA -1.111 61.181 62.300 -0.014 0.000 1.008 82 V CB 2.278 34.093 31.823 -0.013 0.000 1.064 82 V HN -0.167 nan 8.190 nan 0.000 0.434 83 N N 4.305 122.997 118.700 -0.014 0.000 2.497 83 N HA 0.445 5.187 4.740 0.003 0.000 0.268 83 N C -0.755 174.747 175.510 -0.013 0.000 1.171 83 N CA 0.324 53.366 53.050 -0.014 0.000 0.948 83 N CB 0.975 39.454 38.487 -0.014 0.000 1.069 83 N HN 0.575 nan 8.380 nan 0.000 0.460 84 I N 3.149 123.711 120.570 -0.012 0.000 2.436 84 I HA 0.289 4.461 4.170 0.003 0.000 0.289 84 I C -0.278 175.833 176.117 -0.010 0.000 1.010 84 I CA -0.699 60.593 61.300 -0.013 0.000 1.098 84 I CB 1.720 39.711 38.000 -0.015 0.000 1.266 84 I HN 0.158 nan 8.210 nan 0.000 0.434 85 I N 5.616 126.179 120.570 -0.011 0.000 2.306 85 I HA 0.360 4.532 4.170 0.003 0.000 0.288 85 I C 0.837 176.947 176.117 -0.011 0.000 1.036 85 I CA 0.063 61.357 61.300 -0.009 0.000 1.221 85 I CB 0.619 38.612 38.000 -0.012 0.000 1.385 85 I HN 0.625 nan 8.210 nan 0.000 0.472 86 G N 5.751 114.547 108.800 -0.006 0.000 2.537 86 G HA2 0.366 4.328 3.960 0.003 0.000 0.297 86 G HA3 0.366 4.328 3.960 0.003 0.000 0.297 86 G C 0.944 175.841 174.900 -0.005 0.000 1.310 86 G CA -0.502 44.594 45.100 -0.007 0.000 1.027 86 G HN 0.556 nan 8.290 nan 0.000 0.505 87 R N 0.186 120.683 120.500 -0.005 0.000 2.105 87 R HA -0.154 4.188 4.340 0.003 0.000 0.239 87 R C 2.364 178.665 176.300 0.002 0.000 1.135 87 R CA 1.563 57.661 56.100 -0.003 0.000 0.967 87 R CB -0.241 30.058 30.300 -0.002 0.000 0.861 87 R HN 0.714 nan 8.270 nan 0.000 0.442 88 N N 1.137 119.841 118.700 0.007 0.000 2.272 88 N HA -0.186 4.556 4.740 0.003 0.000 0.185 88 N C 1.481 176.998 175.510 0.011 0.000 1.014 88 N CA 1.403 54.460 53.050 0.012 0.000 0.870 88 N CB -0.151 38.347 38.487 0.018 0.000 0.975 88 N HN 0.316 nan 8.380 nan 0.000 0.433 89 L N -0.370 120.857 121.223 0.008 0.000 2.537 89 L HA 0.242 4.584 4.340 0.003 0.000 0.224 89 L C 2.353 179.222 176.870 -0.002 0.000 1.065 89 L CA -0.052 54.792 54.840 0.007 0.000 0.860 89 L CB -0.047 42.017 42.059 0.008 0.000 1.086 89 L HN -0.030 nan 8.230 nan 0.000 0.482 90 L N 0.305 121.523 121.223 -0.009 0.000 2.083 90 L HA -0.188 4.154 4.340 0.003 0.000 0.209 90 L C 2.801 179.661 176.870 -0.017 0.000 1.083 90 L CA 1.974 56.803 54.840 -0.019 0.000 0.752 90 L CB -0.854 41.193 42.059 -0.020 0.000 0.899 90 L HN 0.458 nan 8.230 nan 0.000 0.433 91 T N -3.799 110.752 114.554 -0.006 0.000 2.788 91 T HA -0.193 4.159 4.350 0.003 0.000 0.268 91 T C 1.820 176.521 174.700 0.002 0.000 1.044 91 T CA 0.703 62.802 62.100 -0.002 0.000 1.139 91 T CB -0.224 68.646 68.868 0.003 0.000 0.867 91 T HN 0.223 nan 8.240 nan 0.000 0.454 92 Q N 1.440 121.244 119.800 0.006 0.000 2.226 92 Q HA 0.077 4.419 4.340 0.003 0.000 0.204 92 Q C 2.380 178.393 176.000 0.022 0.000 0.975 92 Q CA 1.119 56.932 55.803 0.016 0.000 0.866 92 Q CB -0.532 28.218 28.738 0.021 0.000 0.915 92 Q HN 0.914 nan 8.270 nan 0.000 0.440 93 I N -4.353 116.217 120.570 0.000 0.000 3.883 93 I HA 0.378 4.550 4.170 0.003 0.000 0.326 93 I C 0.780 176.874 176.117 -0.038 0.000 1.283 93 I CA 0.481 61.770 61.300 -0.018 0.000 1.161 93 I CB -0.062 37.873 38.000 -0.108 0.000 1.012 93 I HN 0.093 nan 8.210 nan 0.000 0.421 94 G N 1.725 110.515 108.800 -0.018 0.000 2.225 94 G HA2 -0.300 3.662 3.960 0.003 0.000 0.264 94 G HA3 -0.300 3.662 3.960 0.003 0.000 0.264 94 G C 0.148 175.029 174.900 -0.032 0.000 1.060 94 G CA 0.100 45.191 45.100 -0.014 0.000 0.833 94 G HN 0.608 nan 8.290 nan 0.000 0.498 95 C N 1.864 121.139 119.300 -0.041 0.000 2.514 95 C HA 0.833 5.295 4.460 0.003 0.000 0.392 95 C C 1.162 176.139 174.990 -0.022 0.000 1.294 95 C CA 0.734 59.726 59.018 -0.043 0.000 1.957 95 C CB -0.310 27.399 27.740 -0.051 0.000 2.541 95 C HN 1.118 nan 8.230 nan 0.000 0.569 96 T N 4.394 118.939 114.554 -0.016 0.000 2.901 96 T HA 0.634 4.986 4.350 0.003 0.000 0.293 96 T C -0.994 173.711 174.700 0.010 0.000 1.084 96 T CA -0.875 61.224 62.100 -0.001 0.000 1.008 96 T CB 1.328 70.195 68.868 -0.002 0.000 1.170 96 T HN 0.486 nan 8.240 nan 0.000 0.509 97 L N 2.125 123.368 121.223 0.033 0.000 2.295 97 L HA 0.660 5.002 4.340 0.003 0.000 0.285 97 L C -0.974 175.964 176.870 0.115 0.000 1.035 97 L CA -0.332 54.550 54.840 0.070 0.000 0.806 97 L CB 0.890 43.002 42.059 0.087 0.000 1.214 97 L HN 0.842 nan 8.230 nan 0.000 0.426 98 N N 4.455 123.238 118.700 0.140 0.000 2.260 98 N HA 0.799 5.541 4.740 0.003 0.000 0.293 98 N C -1.261 174.401 175.510 0.253 0.000 1.058 98 N CA -0.428 52.693 53.050 0.119 0.000 0.824 98 N CB 1.916 40.420 38.487 0.028 0.000 1.551 98 N HN 0.399 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.930 119.950 -0.033 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 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574