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 2wh2_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELLK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.613 176.600 0.022 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 4 V N 1.912 121.839 119.914 0.020 0.000 2.481 4 V HA 0.454 4.574 4.120 0.000 0.000 0.286 4 V C 0.029 176.134 176.094 0.019 0.000 1.042 4 V CA -0.479 61.833 62.300 0.020 0.000 0.928 4 V CB 1.006 32.841 31.823 0.019 0.000 0.986 4 V HN 0.781 nan 8.190 nan 0.000 0.462 5 C N 5.388 124.692 119.300 0.006 0.000 2.644 5 C HA 0.283 4.743 4.460 0.000 0.000 0.417 5 C C 1.478 176.483 174.990 0.024 0.000 1.304 5 C CA -0.047 58.975 59.018 0.006 0.000 2.035 5 C CB -0.151 27.564 27.740 -0.042 0.000 2.673 5 C HN 1.031 nan 8.230 nan 0.000 0.602 6 E N 2.496 122.733 120.200 0.062 0.000 2.502 6 E HA 0.027 4.377 4.350 0.000 0.000 0.194 6 E C 1.017 177.656 176.600 0.064 0.000 1.062 6 E CA 0.810 57.268 56.400 0.097 0.000 0.867 6 E CB 0.265 30.093 29.700 0.212 0.000 0.888 6 E HN 0.818 nan 8.360 nan 0.000 0.510 7 I N -1.060 119.524 120.570 0.023 0.000 4.228 7 I HA -0.109 4.061 4.170 0.000 0.000 0.298 7 I C 1.974 178.125 176.117 0.057 0.000 1.206 7 I CA 0.326 61.642 61.300 0.026 0.000 1.322 7 I CB 0.459 38.463 38.000 0.006 0.000 1.411 7 I HN -0.037 nan 8.210 nan 0.000 0.454 8 S N 0.540 116.228 115.700 -0.020 0.000 2.527 8 S HA 0.181 4.651 4.470 0.000 0.000 0.222 8 S C 1.779 176.324 174.600 -0.092 0.000 0.985 8 S CA 0.662 58.769 58.200 -0.155 0.000 0.921 8 S CB 0.416 63.136 63.200 -0.800 0.000 0.772 8 S HN 0.614 nan 8.310 nan 0.000 0.529 9 G N 1.547 110.316 108.800 -0.052 0.000 2.267 9 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 9 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 9 G C 0.072 174.950 174.900 -0.037 0.000 0.998 9 G CA 0.223 45.307 45.100 -0.026 0.000 0.620 9 G HN 0.581 nan 8.290 nan 0.000 0.529 10 K N 1.262 121.616 120.400 -0.076 0.000 2.550 10 K HA 0.219 4.539 4.320 0.000 0.000 0.280 10 K C 0.980 177.567 176.600 -0.023 0.000 0.987 10 K CA 1.147 57.396 56.287 -0.063 0.000 1.048 10 K CB 0.167 32.605 32.500 -0.104 0.000 0.879 10 K HN 0.808 nan 8.250 nan 0.000 0.491 11 R N 2.543 123.041 120.500 -0.003 0.000 2.855 11 R HA 0.500 4.840 4.340 0.000 0.000 0.266 11 R C -2.937 173.387 176.300 0.039 0.000 1.034 11 R CA -1.959 54.156 56.100 0.024 0.000 0.944 11 R CB 0.886 31.199 30.300 0.022 0.000 1.219 11 R HN 0.293 nan 8.270 nan 0.000 0.474 12 P HA 0.133 nan 4.420 nan 0.000 0.271 12 P C -0.316 176.987 177.300 0.005 0.000 1.233 12 P CA -0.184 62.961 63.100 0.074 0.000 0.789 12 P CB 0.739 32.549 31.700 0.183 0.000 0.951 13 I N -2.251 118.292 120.570 -0.045 0.000 2.969 13 I HA 0.546 4.716 4.170 0.000 0.000 0.307 13 I C -1.077 174.992 176.117 -0.080 0.000 1.149 13 I CA -1.453 59.819 61.300 -0.047 0.000 1.008 13 I CB 2.342 40.319 38.000 -0.038 0.000 1.232 13 I HN -0.045 nan 8.210 nan 0.000 0.435 14 V N 3.816 123.694 119.914 -0.060 0.000 2.539 14 V HA 0.906 5.026 4.120 0.000 0.000 0.292 14 V C 0.473 176.531 176.094 -0.059 0.000 1.045 14 V CA 0.130 62.390 62.300 -0.067 0.000 0.945 14 V CB 0.983 32.779 31.823 -0.046 0.000 0.993 14 V HN 1.047 nan 8.190 nan 0.000 0.464 15 A N 3.991 126.772 122.820 -0.065 0.000 2.599 15 A HA 0.729 5.049 4.320 0.000 0.000 0.290 15 A C -1.066 176.490 177.584 -0.048 0.000 1.101 15 A CA -0.856 51.151 52.037 -0.051 0.000 0.674 15 A CB 1.516 20.484 19.000 -0.055 0.000 1.277 15 A HN 0.656 nan 8.150 nan 0.000 0.419 16 N N 0.181 118.860 118.700 -0.036 0.000 2.477 16 N HA 0.552 5.292 4.740 0.000 0.000 0.284 16 N C -0.780 174.712 175.510 -0.030 0.000 1.182 16 N CA -0.248 52.783 53.050 -0.031 0.000 0.949 16 N CB 1.816 40.289 38.487 -0.023 0.000 1.204 16 N HN 0.550 nan 8.380 nan 0.000 0.526 17 S N 0.941 116.626 115.700 -0.025 0.000 2.520 17 S HA 0.484 4.954 4.470 0.000 0.000 0.324 17 S C -0.754 173.837 174.600 -0.016 0.000 1.069 17 S CA -0.665 57.522 58.200 -0.021 0.000 1.121 17 S CB -0.467 62.721 63.200 -0.020 0.000 0.971 17 S HN 0.308 nan 8.310 nan 0.000 0.463 18 I N 5.261 125.822 120.570 -0.014 0.000 2.312 18 I HA 0.349 4.519 4.170 0.000 0.000 0.290 18 I C -0.108 176.004 176.117 -0.009 0.000 1.008 18 I CA -0.127 61.166 61.300 -0.011 0.000 1.226 18 I CB 1.555 39.549 38.000 -0.010 0.000 1.371 18 I HN 0.505 nan 8.210 nan 0.000 0.468 19 Q N 7.054 126.850 119.800 -0.008 0.000 2.322 19 Q HA 0.477 4.817 4.340 0.000 0.000 0.256 19 Q C -0.492 175.505 176.000 -0.005 0.000 0.960 19 Q CA -0.210 55.589 55.803 -0.006 0.000 0.934 19 Q CB 1.322 30.057 28.738 -0.005 0.000 1.200 19 Q HN 0.500 nan 8.270 nan 0.000 0.435 20 R N 1.533 122.030 120.500 -0.005 0.000 2.803 20 R HA 0.666 5.006 4.340 0.000 0.000 0.276 20 R C -0.077 176.221 176.300 -0.003 0.000 0.978 20 R CA -0.797 55.301 56.100 -0.004 0.000 0.939 20 R CB 2.243 32.541 30.300 -0.004 0.000 1.179 20 R HN 0.346 nan 8.270 nan 0.000 0.472 21 R N 0.449 120.948 120.500 -0.003 0.000 2.837 21 R HA 0.723 5.063 4.340 0.000 0.000 0.271 21 R C -0.676 175.623 176.300 -0.002 0.000 0.993 21 R CA -0.954 55.145 56.100 -0.002 0.000 0.931 21 R CB 2.344 32.643 30.300 -0.002 0.000 1.206 21 R HN 0.858 nan 8.270 nan 0.000 0.474 22 G N 1.704 110.503 108.800 -0.002 0.000 2.784 22 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 22 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 22 G C -1.009 173.890 174.900 -0.002 0.000 1.156 22 G CA -0.825 44.274 45.100 -0.002 0.000 0.757 22 G HN 0.554 nan 8.290 nan 0.000 0.642 23 K N 1.199 121.598 120.400 -0.002 0.000 2.350 23 K HA 0.602 4.922 4.320 0.000 0.000 0.279 23 K C 1.258 177.857 176.600 -0.002 0.000 1.027 23 K CA 0.157 56.443 56.287 -0.002 0.000 0.969 23 K CB 0.611 33.110 32.500 -0.001 0.000 0.954 23 K HN 1.436 nan 8.250 nan 0.000 0.474 24 A N 3.556 126.375 122.820 -0.002 0.000 2.482 24 A HA -0.043 4.277 4.320 0.000 0.000 0.249 24 A C 0.978 178.561 177.584 -0.002 0.000 1.114 24 A CA 0.443 52.479 52.037 -0.002 0.000 0.797 24 A CB 0.219 19.218 19.000 -0.002 0.000 1.067 24 A HN 1.012 nan 8.150 nan 0.000 0.514 25 K N -0.459 119.940 120.400 -0.002 0.000 2.168 25 K HA -0.046 4.274 4.320 0.000 0.000 0.201 25 K C 2.173 178.773 176.600 -0.002 0.000 1.049 25 K CA 0.771 57.057 56.287 -0.002 0.000 0.974 25 K CB -0.145 32.354 32.500 -0.002 0.000 0.792 25 K HN 0.755 nan 8.250 nan 0.000 0.463 26 R N 0.461 120.960 120.500 -0.002 0.000 2.211 26 R HA -0.131 4.209 4.340 0.000 0.000 0.240 26 R C 1.312 177.611 176.300 -0.001 0.000 1.144 26 R CA 1.646 57.745 56.100 -0.002 0.000 0.992 26 R CB -0.173 30.126 30.300 -0.002 0.000 0.869 26 R HN 0.268 nan 8.270 nan 0.000 0.462 27 E N 0.066 120.265 120.200 -0.001 0.000 2.101 27 E HA 0.136 4.486 4.350 0.000 0.000 0.194 27 E C 1.520 178.120 176.600 -0.001 0.000 0.950 27 E CA 0.487 56.886 56.400 -0.001 0.000 0.917 27 E CB 0.009 29.708 29.700 -0.001 0.000 0.963 27 E HN 0.404 nan 8.360 nan 0.000 0.476 28 G N -0.005 108.794 108.800 -0.001 0.000 2.992 28 G HA2 0.482 4.442 3.960 0.000 0.000 0.195 28 G HA3 0.482 4.442 3.960 0.000 0.000 0.195 28 G C 0.249 175.148 174.900 -0.001 0.000 2.032 28 G CA 0.447 45.547 45.100 -0.001 0.000 0.831 28 G HN 0.440 nan 8.290 nan 0.000 0.647 29 G N -2.880 105.920 108.800 -0.001 0.000 2.650 29 G HA2 0.540 4.500 3.960 0.000 0.000 0.310 29 G HA3 0.540 4.500 3.960 0.000 0.000 0.310 29 G C 0.845 175.744 174.900 -0.001 0.000 1.270 29 G CA 1.181 46.280 45.100 -0.001 0.000 0.810 29 G HN 1.683 nan 8.290 nan 0.000 0.493 30 V N -2.721 117.192 119.914 -0.001 0.000 0.473 30 V HA -0.020 4.100 4.120 0.000 0.000 0.090 30 V C 2.000 178.093 176.094 -0.002 0.000 2.527 30 V CA 2.544 64.843 62.300 -0.001 0.000 3.696 30 V CB -1.944 29.878 31.823 -0.001 0.000 0.997 30 V HN 3.099 nan 8.190 nan 0.000 1.032 31 G N -0.552 108.247 108.800 -0.002 0.000 2.712 31 G HA2 0.080 4.040 3.960 0.000 0.000 0.683 31 G HA3 0.080 4.040 3.960 0.000 0.000 0.683 31 G C -0.787 174.112 174.900 -0.002 0.000 1.320 31 G CA 0.315 45.414 45.100 -0.002 0.000 0.847 31 G HN 1.250 nan 8.290 nan 0.000 0.553 32 K N 0.408 120.807 120.400 -0.002 0.000 2.219 32 K HA 0.590 4.910 4.320 0.000 0.000 0.258 32 K C 0.185 176.783 176.600 -0.003 0.000 1.008 32 K CA 0.202 56.488 56.287 -0.003 0.000 0.928 32 K CB 0.418 32.916 32.500 -0.003 0.000 0.983 32 K HN 0.519 nan 8.250 nan 0.000 0.484 33 K N 1.922 122.320 120.400 -0.003 0.000 2.565 33 K HA 0.188 4.508 4.320 0.000 0.000 0.249 33 K C -1.213 175.385 176.600 -0.003 0.000 0.958 33 K CA -0.632 55.653 56.287 -0.003 0.000 0.806 33 K CB 1.865 34.364 32.500 -0.002 0.000 1.194 33 K HN 0.497 nan 8.250 nan 0.000 0.434 34 T N 2.072 116.623 114.554 -0.004 0.000 2.750 34 T HA -0.029 4.321 4.350 0.000 0.000 0.286 34 T C 1.348 176.046 174.700 -0.004 0.000 0.911 34 T CA 0.500 62.597 62.100 -0.004 0.000 1.130 34 T CB 0.522 69.387 68.868 -0.005 0.000 0.873 34 T HN 0.535 nan 8.240 nan 0.000 0.536 35 T N 2.814 117.366 114.554 -0.004 0.000 3.023 35 T HA 0.295 4.645 4.350 0.000 0.000 0.266 35 T C 0.847 175.545 174.700 -0.004 0.000 1.093 35 T CA 0.872 62.970 62.100 -0.003 0.000 1.129 35 T CB -0.173 68.693 68.868 -0.003 0.000 0.899 35 T HN 0.848 nan 8.240 nan 0.000 0.491 36 G N 0.047 108.845 108.800 -0.005 0.000 2.596 36 G HA2 0.500 4.460 3.960 0.000 0.000 0.296 36 G HA3 0.500 4.460 3.960 0.000 0.000 0.296 36 G C -1.798 173.098 174.900 -0.007 0.000 1.513 36 G CA -0.849 44.248 45.100 -0.005 0.000 0.851 36 G HN 0.284 nan 8.290 nan 0.000 0.548 37 I N 1.579 122.145 120.570 -0.007 0.000 2.439 37 I HA 0.529 4.699 4.170 0.000 0.000 0.285 37 I C 0.050 176.161 176.117 -0.011 0.000 1.021 37 I CA -0.753 60.541 61.300 -0.010 0.000 1.091 37 I CB 1.934 39.929 38.000 -0.009 0.000 1.242 37 I HN 0.446 nan 8.210 nan 0.000 0.439 38 S N 5.052 120.744 115.700 -0.013 0.000 2.568 38 S HA 0.602 5.072 4.470 0.000 0.000 0.302 38 S C -0.394 174.193 174.600 -0.020 0.000 1.082 38 S CA -0.606 57.585 58.200 -0.014 0.000 1.009 38 S CB 1.809 65.001 63.200 -0.013 0.000 1.069 38 S HN 0.459 nan 8.310 nan 0.000 0.500 39 K N 1.517 121.904 120.400 -0.021 0.000 2.120 39 K HA 0.610 4.930 4.320 0.000 0.000 0.245 39 K C -0.055 176.521 176.600 -0.039 0.000 1.024 39 K CA -0.197 56.072 56.287 -0.029 0.000 0.906 39 K CB 0.467 32.953 32.500 -0.024 0.000 1.051 39 K HN 0.791 nan 8.250 nan 0.000 0.491 40 R N -0.557 119.908 120.500 -0.058 0.000 3.033 40 R HA 0.366 4.706 4.340 0.000 0.000 0.284 40 R C -1.218 174.996 176.300 -0.143 0.000 0.997 40 R CA -1.040 55.008 56.100 -0.086 0.000 0.851 40 R CB 0.501 30.752 30.300 -0.082 0.000 1.297 40 R HN 0.368 nan 8.270 nan 0.000 0.518 41 R N 1.033 121.385 120.500 -0.246 0.000 2.540 41 R HA 0.305 4.645 4.340 0.000 0.000 0.287 41 R C -0.727 175.252 176.300 -0.536 0.000 0.980 41 R CA -0.898 54.946 56.100 -0.427 0.000 0.966 41 R CB 1.817 31.714 30.300 -0.672 0.000 1.106 41 R HN 0.608 nan 8.270 nan 0.000 0.480 42 Q N 2.413 121.948 119.800 -0.441 0.000 2.798 42 Q HA 0.228 4.568 4.340 0.000 0.000 0.250 42 Q C -1.080 174.795 176.000 -0.209 0.000 1.006 42 Q CA -0.328 55.302 55.803 -0.288 0.000 0.759 42 Q CB 0.871 29.527 28.738 -0.138 0.000 1.201 42 Q HN 0.496 nan 8.270 nan 0.000 0.486 43 Y N 1.903 122.199 120.300 -0.007 0.000 2.511 43 Y HA 0.113 4.663 4.550 0.000 0.000 0.347 43 Y C -1.453 174.440 175.900 -0.012 0.000 1.257 43 Y CA -1.276 56.819 58.100 -0.008 0.000 1.469 43 Y CB 0.030 38.487 38.460 -0.005 0.000 1.353 43 Y HN 0.386 nan 8.280 nan 0.000 0.617 44 P HA 0.096 nan 4.420 nan 0.000 0.296 44 P C -1.177 176.159 177.300 0.059 0.000 1.306 44 P CA -0.713 62.431 63.100 0.073 0.000 0.818 44 P CB 0.823 32.543 31.700 0.034 0.000 0.969 45 N N 3.343 122.068 118.700 0.042 0.000 2.349 45 N HA -0.005 4.735 4.740 0.000 0.000 0.296 45 N C -0.365 175.156 175.510 0.019 0.000 1.304 45 N CA -0.152 52.916 53.050 0.030 0.000 1.051 45 N CB -0.311 38.190 38.487 0.023 0.000 1.466 45 N HN 0.416 nan 8.380 nan 0.000 0.487 46 L N 2.831 124.065 121.223 0.017 0.000 2.305 46 L HA 0.377 4.717 4.340 0.000 0.000 0.284 46 L C -0.661 176.218 176.870 0.015 0.000 1.013 46 L CA -0.741 54.108 54.840 0.014 0.000 0.819 46 L CB 1.118 43.183 42.059 0.010 0.000 1.227 46 L HN 0.437 nan 8.230 nan 0.000 0.417 47 Q N 3.791 123.607 119.800 0.027 0.000 2.934 47 Q HA 0.552 4.892 4.340 0.000 0.000 0.219 47 Q C -1.160 174.870 176.000 0.051 0.000 1.024 47 Q CA -0.767 55.054 55.803 0.031 0.000 0.928 47 Q CB 1.240 29.997 28.738 0.032 0.000 1.594 47 Q HN 0.549 nan 8.270 nan 0.000 0.485 48 K N 0.347 120.782 120.400 0.058 0.000 2.397 48 K HA 0.609 4.929 4.320 0.000 0.000 0.253 48 K C -1.269 175.394 176.600 0.105 0.000 0.932 48 K CA -0.484 55.849 56.287 0.077 0.000 0.795 48 K CB 2.102 34.632 32.500 0.049 0.000 1.159 48 K HN 0.178 nan 8.250 nan 0.000 0.424 49 V N 3.457 123.467 119.914 0.160 0.000 2.555 49 V HA 0.500 4.620 4.120 0.000 0.000 0.302 49 V C -0.193 176.010 176.094 0.181 0.000 1.038 49 V CA -0.920 61.503 62.300 0.205 0.000 0.887 49 V CB 1.717 33.721 31.823 0.301 0.000 0.991 49 V HN 0.716 nan 8.190 nan 0.000 0.434 50 R N 2.081 122.662 120.500 0.136 0.000 2.902 50 R HA 0.961 5.301 4.340 0.000 0.000 0.258 50 R C -1.345 174.992 176.300 0.062 0.000 1.071 50 R CA -0.868 55.275 56.100 0.071 0.000 1.024 50 R CB 2.400 32.723 30.300 0.037 0.000 1.184 50 R HN 0.481 nan 8.270 nan 0.000 0.492 51 V N 0.150 120.072 119.914 0.013 0.000 3.175 51 V HA 0.120 4.240 4.120 0.000 0.000 0.264 51 V C -0.291 175.784 176.094 -0.031 0.000 1.816 51 V CA -0.724 61.562 62.300 -0.024 0.000 0.989 51 V CB 2.035 33.825 31.823 -0.055 0.000 1.332 51 V HN 0.709 nan 8.190 nan 0.000 0.466 52 R N 1.272 121.745 120.500 -0.044 0.000 2.213 52 R HA 0.257 4.597 4.340 0.000 0.000 0.198 52 R C 0.146 176.430 176.300 -0.027 0.000 1.047 52 R CA 1.666 57.745 56.100 -0.035 0.000 0.951 52 R CB -0.474 29.803 30.300 -0.038 0.000 0.730 52 R HN 1.392 nan 8.270 nan 0.000 0.493 53 V N 0.583 120.482 119.914 -0.025 0.000 3.480 53 V HA -0.246 3.874 4.120 0.000 0.000 0.494 53 V C 0.957 177.043 176.094 -0.012 0.000 0.682 53 V CA 1.065 63.358 62.300 -0.013 0.000 2.039 53 V CB -1.414 30.411 31.823 0.004 0.000 2.474 53 V HN 0.954 nan 8.190 nan 0.000 0.505 54 A N 2.784 125.598 122.820 -0.010 0.000 1.346 54 A HA -0.210 4.110 4.320 0.000 0.000 0.342 54 A C 2.358 179.935 177.584 -0.012 0.000 1.689 54 A CA 3.193 55.225 52.037 -0.009 0.000 1.090 54 A CB -1.614 17.381 19.000 -0.008 0.000 1.472 54 A HN 2.840 nan 8.150 nan 0.000 0.721 55 G N -3.225 105.566 108.800 -0.014 0.000 3.611 55 G HA2 0.359 4.319 3.960 0.000 0.000 0.207 55 G HA3 0.359 4.319 3.960 0.000 0.000 0.207 55 G C 0.346 175.234 174.900 -0.019 0.000 1.548 55 G CA 0.839 45.930 45.100 -0.015 0.000 0.855 55 G HN 0.817 nan 8.290 nan 0.000 0.804 56 Q N 0.889 120.677 119.800 -0.021 0.000 2.793 56 Q HA 0.254 4.594 4.340 0.000 0.000 0.220 56 Q C -0.312 175.670 176.000 -0.031 0.000 1.123 56 Q CA 0.343 56.130 55.803 -0.027 0.000 1.073 56 Q CB 0.592 29.310 28.738 -0.033 0.000 1.315 56 Q HN 0.569 nan 8.270 nan 0.000 0.619 57 E N 0.021 120.199 120.200 -0.038 0.000 2.195 57 E HA 0.578 4.928 4.350 0.000 0.000 0.271 57 E C -1.214 175.347 176.600 -0.065 0.000 0.923 57 E CA -0.464 55.912 56.400 -0.040 0.000 0.790 57 E CB 1.156 30.837 29.700 -0.032 0.000 1.155 57 E HN 0.486 nan 8.360 nan 0.000 0.402 58 I N 3.103 123.626 120.570 -0.079 0.000 2.533 58 I HA 0.289 4.459 4.170 0.000 0.000 0.290 58 I C -0.784 175.211 176.117 -0.204 0.000 1.056 58 I CA -0.453 60.747 61.300 -0.167 0.000 1.057 58 I CB 2.040 39.922 38.000 -0.196 0.000 1.240 58 I HN 0.595 nan 8.210 nan 0.000 0.423 59 T N 3.547 117.930 114.554 -0.284 0.000 2.875 59 T HA 0.593 4.943 4.350 0.000 0.000 0.284 59 T C -0.753 173.711 174.700 -0.393 0.000 0.995 59 T CA -0.457 61.515 62.100 -0.212 0.000 1.060 59 T CB 1.328 70.126 68.868 -0.117 0.000 0.967 59 T HN 0.248 nan 8.240 nan 0.000 0.476 60 F N 1.087 121.054 119.950 0.029 0.000 2.612 60 F HA 0.435 4.962 4.527 0.000 0.000 0.332 60 F C 0.527 176.346 175.800 0.032 0.000 1.167 60 F CA -1.165 56.855 58.000 0.034 0.000 0.970 60 F CB 2.025 41.056 39.000 0.053 0.000 1.234 60 F HN 0.522 nan 8.300 nan 0.000 0.453 61 R N 3.484 124.111 120.500 0.211 0.000 3.710 61 R HA 0.440 4.780 4.340 0.000 0.000 0.201 61 R C -0.670 175.703 176.300 0.123 0.000 1.641 61 R CA -0.002 56.172 56.100 0.124 0.000 1.390 61 R CB 0.009 30.352 30.300 0.072 0.000 1.341 61 R HN 0.533 nan 8.270 nan 0.000 0.728 62 V N 1.460 121.451 119.914 0.129 0.000 3.336 62 V HA 0.667 4.787 4.120 0.000 0.000 0.314 62 V C 0.304 176.422 176.094 0.041 0.000 1.088 62 V CA -0.463 61.882 62.300 0.076 0.000 1.033 62 V CB 1.754 33.610 31.823 0.056 0.000 1.181 62 V HN 0.730 nan 8.190 nan 0.000 0.449 63 A N 1.500 124.326 122.820 0.011 0.000 2.310 63 A HA 0.660 4.980 4.320 0.000 0.000 0.260 63 A C 1.227 178.826 177.584 0.024 0.000 1.112 63 A CA 0.479 52.512 52.037 -0.007 0.000 0.804 63 A CB 0.141 19.090 19.000 -0.084 0.000 1.081 63 A HN 1.485 nan 8.150 nan 0.000 0.499 64 A N -0.438 122.394 122.820 0.020 0.000 1.911 64 A HA 0.090 4.410 4.320 0.000 0.000 0.212 64 A C 2.266 179.871 177.584 0.035 0.000 1.189 64 A CA 1.663 53.712 52.037 0.021 0.000 0.639 64 A CB -1.084 17.924 19.000 0.013 0.000 0.839 64 A HN 1.466 nan 8.150 nan 0.000 0.449 65 S N -0.460 115.278 115.700 0.064 0.000 2.419 65 S HA -0.156 4.314 4.470 0.000 0.000 0.233 65 S C 1.127 175.858 174.600 0.218 0.000 1.016 65 S CA 1.224 59.497 58.200 0.122 0.000 0.974 65 S CB -0.716 62.574 63.200 0.150 0.000 0.786 65 S HN 0.740 nan 8.310 nan 0.000 0.492 66 H N -0.027 119.019 119.070 -0.041 0.000 2.488 66 H HA 0.421 4.977 4.556 0.000 0.000 0.294 66 H C 0.875 176.159 175.328 -0.072 0.000 1.088 66 H CA -0.266 55.750 56.048 -0.054 0.000 1.086 66 H CB 0.129 29.863 29.762 -0.048 0.000 1.569 66 H HN 0.386 nan 8.280 nan 0.000 0.548 67 I N 1.986 122.563 120.570 0.011 0.000 2.141 67 I HA -0.109 4.061 4.170 0.000 0.000 0.236 67 I C -0.251 175.781 176.117 -0.142 0.000 1.071 67 I CA 0.433 61.701 61.300 -0.053 0.000 1.345 67 I CB -1.316 36.633 38.000 -0.086 0.000 1.066 67 I HN 0.184 nan 8.210 nan 0.000 0.406 68 P HA -0.257 nan 4.420 nan 0.000 0.218 68 P C 1.339 178.581 177.300 -0.097 0.000 1.150 68 P CA 1.788 64.725 63.100 -0.272 0.000 0.841 68 P CB -0.061 31.520 31.700 -0.199 0.000 0.784 69 K N 0.317 120.658 120.400 -0.099 0.000 2.074 69 K HA -0.114 4.206 4.320 0.000 0.000 0.209 69 K C 2.063 178.637 176.600 -0.044 0.000 1.048 69 K CA 1.249 57.482 56.287 -0.090 0.000 0.926 69 K CB -1.245 31.166 32.500 -0.150 0.000 0.713 69 K HN -0.071 nan 8.250 nan 0.000 0.444 70 V N 0.315 120.209 119.914 -0.033 0.000 2.287 70 V HA -0.291 3.829 4.120 0.000 0.000 0.248 70 V C 1.952 178.119 176.094 0.121 0.000 1.053 70 V CA 1.907 64.165 62.300 -0.069 0.000 1.027 70 V CB -0.703 31.108 31.823 -0.021 0.000 0.646 70 V HN 0.247 nan 8.190 nan 0.000 0.447 71 Y N 0.599 120.860 120.300 -0.064 0.000 2.097 71 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 71 Y C 2.684 178.566 175.900 -0.030 0.000 1.152 71 Y CA 1.479 59.563 58.100 -0.027 0.000 1.136 71 Y CB -0.986 37.463 38.460 -0.019 0.000 0.975 71 Y HN 0.343 nan 8.280 nan 0.000 0.498 72 E N 0.446 120.725 120.200 0.132 0.000 2.065 72 E HA -0.280 4.070 4.350 0.000 0.000 0.201 72 E C 2.295 178.907 176.600 0.020 0.000 1.016 72 E CA 1.839 58.268 56.400 0.048 0.000 0.818 72 E CB -0.565 29.140 29.700 0.009 0.000 0.749 72 E HN 0.469 nan 8.360 nan 0.000 0.453 73 L N 0.358 121.582 121.223 0.002 0.000 2.064 73 L HA -0.286 4.054 4.340 0.000 0.000 0.216 73 L C 2.635 179.511 176.870 0.010 0.000 1.077 73 L CA 1.578 56.413 54.840 -0.008 0.000 0.766 73 L CB -0.310 41.722 42.059 -0.045 0.000 0.890 73 L HN 0.147 nan 8.230 nan 0.000 0.435 74 V N -1.199 118.718 119.914 0.006 0.000 2.453 74 V HA -0.236 3.884 4.120 0.000 0.000 0.247 74 V C 2.339 178.429 176.094 -0.008 0.000 1.048 74 V CA 1.668 63.967 62.300 -0.003 0.000 1.049 74 V CB -0.406 31.389 31.823 -0.047 0.000 0.672 74 V HN 0.400 nan 8.190 nan 0.000 0.457 75 E N 1.083 121.281 120.200 -0.004 0.000 2.038 75 E HA -0.195 4.155 4.350 0.000 0.000 0.195 75 E C 2.254 178.856 176.600 0.003 0.000 1.000 75 E CA 1.438 57.838 56.400 0.001 0.000 0.803 75 E CB -0.247 29.461 29.700 0.014 0.000 0.750 75 E HN 0.462 nan 8.360 nan 0.000 0.448 76 R N -0.438 120.066 120.500 0.005 0.000 2.369 76 R HA 0.066 4.406 4.340 0.000 0.000 0.200 76 R C 1.543 177.848 176.300 0.008 0.000 1.046 76 R CA 0.489 56.593 56.100 0.005 0.000 1.057 76 R CB 0.042 30.344 30.300 0.003 0.000 0.888 76 R HN 0.150 nan 8.270 nan 0.000 0.474 77 A N 0.947 123.772 122.820 0.008 0.000 2.014 77 A HA -0.001 4.319 4.320 0.000 0.000 0.210 77 A C 1.620 179.208 177.584 0.007 0.000 1.188 77 A CA 0.256 52.301 52.037 0.012 0.000 0.731 77 A CB 0.129 19.140 19.000 0.019 0.000 0.858 77 A HN 0.106 nan 8.150 nan 0.000 0.464 78 K N 0.026 120.427 120.400 0.003 0.000 2.030 78 K HA -0.196 4.124 4.320 0.000 0.000 0.222 78 K C 1.256 177.858 176.600 0.002 0.000 1.056 78 K CA 1.352 57.640 56.287 0.000 0.000 0.957 78 K CB -0.715 31.785 32.500 -0.001 0.000 0.727 78 K HN 0.418 nan 8.250 nan 0.000 0.452 79 G N 1.757 110.558 108.800 0.003 0.000 2.924 79 G HA2 0.282 4.242 3.960 0.000 0.000 0.273 79 G HA3 0.282 4.242 3.960 0.000 0.000 0.273 79 G C -0.674 174.229 174.900 0.004 0.000 0.734 79 G CA -0.082 45.020 45.100 0.003 0.000 2.065 79 G HN 0.167 nan 8.290 nan 0.000 0.580 80 L N 0.201 121.426 121.223 0.005 0.000 2.787 80 L HA 0.302 4.642 4.340 0.000 0.000 0.260 80 L C -0.804 176.069 176.870 0.005 0.000 0.921 80 L CA -0.888 53.956 54.840 0.006 0.000 0.984 80 L CB 1.591 43.656 42.059 0.009 0.000 1.519 80 L HN 0.161 nan 8.230 nan 0.000 0.452 81 K N 5.531 125.934 120.400 0.005 0.000 2.378 81 K HA 0.529 4.849 4.320 0.000 0.000 0.288 81 K C -1.257 175.346 176.600 0.004 0.000 1.057 81 K CA 0.128 56.417 56.287 0.003 0.000 0.971 81 K CB 0.479 32.981 32.500 0.003 0.000 0.975 81 K HN 0.367 nan 8.250 nan 0.000 0.475 82 L N 3.000 124.225 121.223 0.003 0.000 2.455 82 L HA 0.385 4.725 4.340 0.000 0.000 0.264 82 L C -0.246 176.624 176.870 -0.001 0.000 0.968 82 L CA -0.424 54.417 54.840 0.002 0.000 0.827 82 L CB 2.028 44.090 42.059 0.004 0.000 1.317 82 L HN 0.843 nan 8.230 nan 0.000 0.407 83 E N 0.961 121.159 120.200 -0.002 0.000 0.704 83 E HA 0.337 4.687 4.350 0.000 0.000 0.146 83 E C -0.096 176.501 176.600 -0.005 0.000 2.427 83 E CA -0.712 55.686 56.400 -0.004 0.000 1.427 83 E CB -0.184 29.514 29.700 -0.004 0.000 0.782 83 E HN 0.740 nan 8.360 nan 0.000 0.859 84 G N 1.461 110.258 108.800 -0.005 0.000 2.318 84 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 84 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 84 G C 0.372 175.268 174.900 -0.007 0.000 0.329 84 G CA 0.741 45.838 45.100 -0.006 0.000 1.034 84 G HN 0.777 nan 8.290 nan 0.000 0.438 85 L N 0.232 121.449 121.223 -0.009 0.000 3.627 85 L HA -0.225 4.115 4.340 0.000 0.000 0.535 85 L C 0.590 177.453 176.870 -0.012 0.000 1.001 85 L CA 1.199 56.032 54.840 -0.011 0.000 1.004 85 L CB -0.590 41.463 42.059 -0.010 0.000 0.850 85 L HN 0.624 nan 8.230 nan 0.000 0.698 86 S N 3.028 118.719 115.700 -0.015 0.000 2.235 86 S HA 0.239 4.709 4.470 0.000 0.000 0.152 86 S C -1.288 173.297 174.600 -0.024 0.000 1.649 86 S CA -0.758 57.432 58.200 -0.016 0.000 1.277 86 S CB 1.204 64.398 63.200 -0.011 0.000 1.299 86 S HN 0.457 nan 8.310 nan 0.000 0.388 87 P HA -0.174 nan 4.420 nan 0.000 0.210 87 P C 1.491 178.759 177.300 -0.053 0.000 1.189 87 P CA 1.179 64.253 63.100 -0.043 0.000 0.920 87 P CB 0.285 31.961 31.700 -0.039 0.000 0.782 88 K N 0.302 120.675 120.400 -0.044 0.000 2.025 88 K HA -0.144 4.176 4.320 0.000 0.000 0.207 88 K C 2.188 178.771 176.600 -0.029 0.000 1.049 88 K CA 1.515 57.776 56.287 -0.044 0.000 0.933 88 K CB -0.386 32.096 32.500 -0.031 0.000 0.714 88 K HN 0.034 nan 8.250 nan 0.000 0.438 89 E N 0.929 121.117 120.200 -0.019 0.000 2.114 89 E HA -0.223 4.127 4.350 0.000 0.000 0.199 89 E C 1.984 178.582 176.600 -0.003 0.000 1.008 89 E CA 1.584 57.979 56.400 -0.008 0.000 0.810 89 E CB -0.150 29.546 29.700 -0.007 0.000 0.739 89 E HN 0.265 nan 8.360 nan 0.000 0.456 90 I N 0.998 121.561 120.570 -0.011 0.000 2.315 90 I HA -0.213 3.957 4.170 0.000 0.000 0.248 90 I C 2.340 178.462 176.117 0.009 0.000 1.117 90 I CA 1.336 62.635 61.300 -0.002 0.000 1.404 90 I CB -0.736 37.257 38.000 -0.013 0.000 1.071 90 I HN 0.118 nan 8.210 nan 0.000 0.419 91 K N 1.434 121.824 120.400 -0.017 0.000 2.031 91 K HA -0.242 4.078 4.320 0.000 0.000 0.205 91 K C 2.170 178.804 176.600 0.056 0.000 1.049 91 K CA 1.530 57.813 56.287 -0.007 0.000 0.939 91 K CB 0.058 32.489 32.500 -0.116 0.000 0.717 91 K HN -0.006 nan 8.250 nan 0.000 0.438 92 K N 1.401 121.818 120.400 0.028 0.000 1.987 92 K HA -0.180 4.140 4.320 0.000 0.000 0.216 92 K C 1.648 178.275 176.600 0.045 0.000 1.051 92 K CA 2.162 58.471 56.287 0.037 0.000 0.942 92 K CB -0.337 32.174 32.500 0.018 0.000 0.722 92 K HN 0.085 nan 8.250 nan 0.000 0.444 93 E N 0.297 120.518 120.200 0.034 0.000 2.455 93 E HA -0.144 4.206 4.350 0.000 0.000 0.202 93 E C 0.241 176.868 176.600 0.046 0.000 1.045 93 E CA 0.529 56.949 56.400 0.033 0.000 0.872 93 E CB -0.333 29.380 29.700 0.023 0.000 0.792 93 E HN 0.364 nan 8.360 nan 0.000 0.542 94 L N 1.844 123.109 121.223 0.070 0.000 2.399 94 L HA -0.021 4.319 4.340 0.000 0.000 0.257 94 L C 0.990 177.911 176.870 0.086 0.000 1.236 94 L CA -0.184 54.712 54.840 0.093 0.000 1.144 94 L CB 0.030 42.188 42.059 0.164 0.000 1.379 94 L HN 0.003 nan 8.230 nan 0.000 0.414 95 L N 1.787 123.043 121.223 0.054 0.000 3.393 95 L HA -0.453 3.887 4.340 0.000 0.000 0.153 95 L C 0.536 177.436 176.870 0.049 0.000 4.462 95 L CA 2.725 57.589 54.840 0.041 0.000 0.417 95 L CB -1.253 40.823 42.059 0.028 0.000 3.559 95 L HN 0.626 nan 8.230 nan 0.000 0.598 96 K N 0.000 120.439 120.400 0.065 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 nan 56.287 nan 0.000 0.838 96 K CB 0.000 nan 32.500 nan 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543