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 3kni_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 0.000 176.629 176.600 0.049 0.000 0.988 3 K CA 0.000 56.304 56.287 0.028 0.000 0.838 3 K CB 0.000 32.503 32.500 0.005 0.000 1.064 4 V N 2.253 122.190 119.914 0.038 0.000 4.408 4 V HA 0.181 4.301 4.120 -0.000 0.000 0.233 4 V C -0.615 175.491 176.094 0.021 0.000 1.321 4 V CA -0.650 61.669 62.300 0.031 0.000 1.177 4 V CB -0.550 31.287 31.823 0.023 0.000 0.826 4 V HN 0.848 nan 8.190 nan 0.000 0.478 5 C N 5.989 125.300 119.300 0.019 0.000 2.430 5 C HA 0.095 4.555 4.460 -0.000 0.000 0.393 5 C C 1.667 176.667 174.990 0.016 0.000 1.414 5 C CA 1.338 60.367 59.018 0.018 0.000 1.606 5 C CB -0.036 27.699 27.740 -0.008 0.000 2.562 5 C HN 0.988 nan 8.230 nan 0.000 0.593 6 E N 2.784 123.015 120.200 0.051 0.000 2.447 6 E HA -0.007 4.342 4.350 -0.000 0.000 0.195 6 E C 1.182 177.817 176.600 0.058 0.000 1.028 6 E CA 0.574 57.012 56.400 0.063 0.000 0.876 6 E CB 0.155 29.921 29.700 0.110 0.000 0.885 6 E HN 0.781 nan 8.360 nan 0.000 0.500 7 I N 0.642 121.231 120.570 0.032 0.000 2.726 7 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 7 I C 2.403 178.474 176.117 -0.077 0.000 1.082 7 I CA 1.063 62.367 61.300 0.007 0.000 1.447 7 I CB -0.452 37.561 38.000 0.022 0.000 1.250 7 I HN -0.039 nan 8.210 nan 0.000 0.453 8 S N 0.317 115.878 115.700 -0.232 0.000 2.461 8 S HA 0.173 4.643 4.470 -0.000 0.000 0.228 8 S C 1.849 176.310 174.600 -0.231 0.000 1.005 8 S CA 0.507 58.420 58.200 -0.479 0.000 0.942 8 S CB -0.473 62.068 63.200 -1.099 0.000 0.776 8 S HN 0.660 nan 8.310 nan 0.000 0.514 9 G N 1.409 110.130 108.800 -0.131 0.000 2.148 9 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 9 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 9 G C 0.013 174.878 174.900 -0.059 0.000 0.981 9 G CA 0.271 45.331 45.100 -0.068 0.000 0.670 9 G HN 0.590 nan 8.290 nan 0.000 0.528 10 K N 0.190 120.543 120.400 -0.079 0.000 2.397 10 K HA 0.443 4.763 4.320 -0.000 0.000 0.265 10 K C 1.021 177.619 176.600 -0.003 0.000 0.982 10 K CA 0.709 56.971 56.287 -0.040 0.000 0.931 10 K CB 0.258 32.737 32.500 -0.034 0.000 0.943 10 K HN 0.728 nan 8.250 nan 0.000 0.501 11 R N 0.068 120.576 120.500 0.014 0.000 2.728 11 R HA 0.351 4.691 4.340 -0.000 0.000 0.274 11 R C -3.122 173.203 176.300 0.042 0.000 1.030 11 R CA -1.904 54.218 56.100 0.038 0.000 0.876 11 R CB 0.375 30.690 30.300 0.023 0.000 1.259 11 R HN 0.341 nan 8.270 nan 0.000 0.468 12 P HA 0.118 nan 4.420 nan 0.000 0.267 12 P C -0.165 177.101 177.300 -0.056 0.000 1.205 12 P CA 0.003 63.100 63.100 -0.004 0.000 0.765 12 P CB 0.545 32.258 31.700 0.021 0.000 0.828 13 I N 0.444 120.958 120.570 -0.094 0.000 2.822 13 I HA 0.625 4.795 4.170 -0.000 0.000 0.312 13 I C -0.359 175.691 176.117 -0.111 0.000 1.011 13 I CA -1.370 59.884 61.300 -0.076 0.000 1.105 13 I CB 1.711 39.677 38.000 -0.056 0.000 1.291 13 I HN -0.006 nan 8.210 nan 0.000 0.474 14 V N 2.542 122.409 119.914 -0.079 0.000 2.630 14 V HA 0.919 5.039 4.120 -0.000 0.000 0.305 14 V C 0.136 176.191 176.094 -0.064 0.000 1.046 14 V CA -0.093 62.159 62.300 -0.080 0.000 0.934 14 V CB 1.527 33.317 31.823 -0.055 0.000 1.003 14 V HN 1.083 nan 8.190 nan 0.000 0.451 15 A N 3.876 126.658 122.820 -0.064 0.000 2.608 15 A HA 0.735 5.055 4.320 -0.000 0.000 0.292 15 A C -1.338 176.224 177.584 -0.038 0.000 1.066 15 A CA -0.898 51.111 52.037 -0.046 0.000 0.676 15 A CB 1.558 20.529 19.000 -0.048 0.000 1.277 15 A HN 0.717 nan 8.150 nan 0.000 0.413 16 N N 0.892 119.576 118.700 -0.027 0.000 2.466 16 N HA 0.584 5.324 4.740 -0.000 0.000 0.294 16 N C -0.477 175.022 175.510 -0.018 0.000 1.129 16 N CA -0.180 52.857 53.050 -0.021 0.000 0.931 16 N CB 1.669 40.147 38.487 -0.016 0.000 1.193 16 N HN 0.785 nan 8.380 nan 0.000 0.500 17 S N 0.313 116.004 115.700 -0.015 0.000 2.474 17 S HA 0.475 4.945 4.470 -0.000 0.000 0.321 17 S C -0.425 174.170 174.600 -0.008 0.000 1.080 17 S CA -0.799 57.394 58.200 -0.011 0.000 1.106 17 S CB 0.187 63.381 63.200 -0.009 0.000 0.984 17 S HN 0.353 nan 8.310 nan 0.000 0.464 18 I N 3.591 124.157 120.570 -0.006 0.000 2.395 18 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 18 I C -0.011 176.104 176.117 -0.003 0.000 1.023 18 I CA 0.115 61.412 61.300 -0.005 0.000 1.350 18 I CB 1.291 39.288 38.000 -0.005 0.000 1.409 18 I HN 0.645 nan 8.210 nan 0.000 0.507 19 Q N 7.321 127.120 119.800 -0.002 0.000 2.462 19 Q HA 0.410 4.750 4.340 -0.000 0.000 0.247 19 Q C -0.371 175.629 176.000 -0.001 0.000 1.044 19 Q CA -0.292 55.510 55.803 -0.001 0.000 0.803 19 Q CB 1.060 29.797 28.738 -0.001 0.000 1.190 19 Q HN 0.528 nan 8.270 nan 0.000 0.507 20 R N 0.979 121.479 120.500 -0.001 0.000 2.549 20 R HA 0.672 5.012 4.340 -0.000 0.000 0.259 20 R C 0.180 176.480 176.300 -0.000 0.000 1.095 20 R CA -0.620 55.480 56.100 -0.001 0.000 1.148 20 R CB 1.376 31.675 30.300 -0.001 0.000 1.181 20 R HN 0.312 nan 8.270 nan 0.000 0.571 21 R N -0.809 119.691 120.500 -0.000 0.000 2.692 21 R HA 0.513 4.853 4.340 -0.000 0.000 0.269 21 R C -0.842 175.458 176.300 0.000 0.000 1.030 21 R CA -0.450 55.650 56.100 0.000 0.000 0.882 21 R CB 2.308 32.608 30.300 0.000 0.000 1.250 21 R HN 0.887 nan 8.270 nan 0.000 0.465 22 G N 1.377 110.177 108.800 0.000 0.000 2.592 22 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.684 22 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.684 22 G C -1.412 173.489 174.900 0.000 0.000 1.291 22 G CA -0.778 44.322 45.100 0.000 0.000 0.891 22 G HN 0.478 nan 8.290 nan 0.000 0.544 23 K N 0.442 120.843 120.400 0.000 0.000 2.293 23 K HA 0.676 4.996 4.320 -0.000 0.000 0.267 23 K C 0.830 177.430 176.600 0.000 0.000 1.010 23 K CA 0.051 56.339 56.287 0.000 0.000 0.875 23 K CB 1.052 33.553 32.500 0.000 0.000 1.106 23 K HN 1.433 nan 8.250 nan 0.000 0.450 24 A N 3.390 126.210 122.820 0.000 0.000 2.613 24 A HA -0.078 4.242 4.320 -0.000 0.000 0.230 24 A C 0.754 178.338 177.584 0.000 0.000 1.051 24 A CA 0.426 52.464 52.037 0.000 0.000 0.754 24 A CB 0.064 19.064 19.000 0.000 0.000 0.979 24 A HN 0.960 nan 8.150 nan 0.000 0.510 25 K N 1.456 121.856 120.400 -0.000 0.000 2.487 25 K HA 0.041 4.361 4.320 -0.000 0.000 0.192 25 K C 1.367 177.967 176.600 0.000 0.000 1.027 25 K CA 0.805 57.092 56.287 -0.000 0.000 1.054 25 K CB 0.075 32.575 32.500 -0.000 0.000 0.824 25 K HN 0.672 nan 8.250 nan 0.000 0.510 26 R N 0.935 121.435 120.500 0.000 0.000 2.275 26 R HA 0.032 4.372 4.340 -0.000 0.000 0.199 26 R C 0.092 176.392 176.300 0.000 0.000 0.989 26 R CA 0.584 56.684 56.100 0.000 0.000 1.016 26 R CB 0.316 30.616 30.300 0.000 0.000 0.918 26 R HN 0.365 nan 8.270 nan 0.000 0.473 27 E N -1.846 118.354 120.200 0.000 0.000 3.995 27 E HA 0.238 4.588 4.350 -0.000 0.000 0.227 27 E C 1.301 177.901 176.600 0.000 0.000 0.888 27 E CA -0.156 56.245 56.400 0.000 0.000 1.376 27 E CB -0.370 29.330 29.700 0.000 0.000 1.869 27 E HN 0.107 nan 8.360 nan 0.000 0.399 28 G N 0.178 108.978 108.800 0.000 0.000 2.574 28 G HA2 0.001 3.961 3.960 -0.000 0.000 0.220 28 G HA3 0.001 3.961 3.960 -0.000 0.000 0.220 28 G C 0.775 175.675 174.900 0.000 0.000 1.173 28 G CA 1.397 46.497 45.100 0.000 0.000 0.772 28 G HN 0.729 nan 8.290 nan 0.000 0.585 29 G N -2.055 106.745 108.800 0.000 0.000 2.337 29 G HA2 0.229 4.189 3.960 -0.000 0.000 0.197 29 G HA3 0.229 4.189 3.960 -0.000 0.000 0.197 29 G C 1.012 175.912 174.900 0.000 0.000 1.238 29 G CA 2.119 47.219 45.100 0.000 0.000 1.119 29 G HN 1.968 nan 8.290 nan 0.000 0.514 30 V N -3.237 116.677 119.914 -0.000 0.000 1.929 30 V HA 0.275 4.395 4.120 -0.000 0.000 0.098 30 V C 1.968 178.062 176.094 -0.000 0.000 1.162 30 V CA 2.437 64.737 62.300 -0.000 0.000 1.872 30 V CB -1.800 30.023 31.823 0.000 0.000 1.572 30 V HN 3.423 nan 8.190 nan 0.000 0.948 31 G N -0.694 108.106 108.800 -0.000 0.000 2.631 31 G HA2 0.143 4.103 3.960 -0.000 0.000 0.504 31 G HA3 0.143 4.103 3.960 -0.000 0.000 0.504 31 G C -0.736 174.164 174.900 -0.000 0.000 1.306 31 G CA 0.158 45.258 45.100 -0.000 0.000 0.897 31 G HN 1.436 nan 8.290 nan 0.000 0.520 32 K N 0.088 120.488 120.400 -0.000 0.000 2.535 32 K HA 0.486 4.806 4.320 -0.000 0.000 0.250 32 K C -0.421 176.179 176.600 -0.001 0.000 0.948 32 K CA -1.023 55.263 56.287 -0.000 0.000 0.796 32 K CB 1.251 33.751 32.500 -0.000 0.000 1.216 32 K HN 0.497 nan 8.250 nan 0.000 0.432 33 K N 1.202 121.602 120.400 -0.000 0.000 2.168 33 K HA 0.449 4.769 4.320 -0.000 0.000 0.239 33 K C -0.458 176.142 176.600 -0.001 0.000 0.999 33 K CA -0.739 55.547 56.287 -0.001 0.000 0.900 33 K CB 1.464 33.963 32.500 -0.000 0.000 1.111 33 K HN 0.458 nan 8.250 nan 0.000 0.452 34 T N 0.601 115.154 114.554 -0.001 0.000 2.864 34 T HA 0.114 4.464 4.350 -0.000 0.000 0.310 34 T C 1.005 175.704 174.700 -0.001 0.000 1.040 34 T CA -0.427 61.672 62.100 -0.001 0.000 0.977 34 T CB 1.207 70.074 68.868 -0.002 0.000 0.976 34 T HN 0.650 nan 8.240 nan 0.000 0.459 35 T N 2.033 116.587 114.554 -0.001 0.000 2.896 35 T HA 0.271 4.621 4.350 -0.000 0.000 0.263 35 T C 0.896 175.596 174.700 -0.001 0.000 1.050 35 T CA 0.903 63.003 62.100 -0.001 0.000 1.140 35 T CB -0.206 68.662 68.868 -0.000 0.000 0.877 35 T HN 0.733 nan 8.240 nan 0.000 0.457 36 G N 0.089 108.888 108.800 -0.001 0.000 2.746 36 G HA2 0.610 4.570 3.960 -0.000 0.000 0.297 36 G HA3 0.610 4.570 3.960 -0.000 0.000 0.297 36 G C -0.769 174.130 174.900 -0.003 0.000 1.426 36 G CA -0.722 44.377 45.100 -0.002 0.000 0.989 36 G HN 0.295 nan 8.290 nan 0.000 0.520 37 I N 0.100 120.668 120.570 -0.003 0.000 4.701 37 I HA 0.732 4.902 4.170 -0.000 0.000 0.198 37 I C 0.591 176.705 176.117 -0.005 0.000 1.312 37 I CA -0.238 61.059 61.300 -0.005 0.000 1.480 37 I CB 1.344 39.341 38.000 -0.005 0.000 1.461 37 I HN 1.055 nan 8.210 nan 0.000 0.513 38 S N 0.471 116.167 115.700 -0.007 0.000 2.724 38 S HA -0.024 4.446 4.470 -0.000 0.000 0.777 38 S C -1.089 173.504 174.600 -0.013 0.000 0.799 38 S CA -0.834 57.361 58.200 -0.008 0.000 1.545 38 S CB -0.558 62.639 63.200 -0.006 0.000 1.121 38 S HN 0.541 nan 8.310 nan 0.000 0.241 39 K N 1.291 121.683 120.400 -0.014 0.000 2.168 39 K HA 0.791 5.111 4.320 -0.000 0.000 0.258 39 K C 0.384 176.969 176.600 -0.026 0.000 1.010 39 K CA -0.245 56.029 56.287 -0.022 0.000 0.929 39 K CB 0.488 32.975 32.500 -0.020 0.000 0.998 39 K HN 0.899 nan 8.250 nan 0.000 0.479 40 R N -0.169 120.306 120.500 -0.041 0.000 2.764 40 R HA 0.439 4.779 4.340 -0.000 0.000 0.276 40 R C -1.676 174.561 176.300 -0.105 0.000 1.021 40 R CA -1.177 54.889 56.100 -0.057 0.000 0.870 40 R CB 0.372 30.646 30.300 -0.043 0.000 1.293 40 R HN 0.578 nan 8.270 nan 0.000 0.469 41 R N -0.023 120.369 120.500 -0.179 0.000 2.744 41 R HA 0.558 4.898 4.340 -0.000 0.000 0.279 41 R C -0.949 175.093 176.300 -0.431 0.000 0.977 41 R CA -1.098 54.822 56.100 -0.300 0.000 0.906 41 R CB 1.980 32.047 30.300 -0.388 0.000 1.197 41 R HN 0.602 nan 8.270 nan 0.000 0.463 42 Q N 1.639 121.234 119.800 -0.343 0.000 2.257 42 Q HA 0.312 4.652 4.340 -0.000 0.000 0.255 42 Q C -1.152 174.663 176.000 -0.307 0.000 0.920 42 Q CA -0.474 55.174 55.803 -0.258 0.000 0.927 42 Q CB 1.386 30.058 28.738 -0.109 0.000 1.229 42 Q HN 0.496 nan 8.270 nan 0.000 0.433 43 Y N 1.590 121.894 120.300 0.007 0.000 2.432 43 Y HA 0.437 4.987 4.550 -0.000 0.000 0.322 43 Y C -1.829 174.077 175.900 0.010 0.000 1.246 43 Y CA -2.364 55.740 58.100 0.007 0.000 1.268 43 Y CB 0.778 39.243 38.460 0.008 0.000 1.276 43 Y HN 0.495 nan 8.280 nan 0.000 0.499 44 P HA 0.181 nan 4.420 nan 0.000 0.297 44 P C -0.664 176.699 177.300 0.106 0.000 1.319 44 P CA -0.660 62.508 63.100 0.113 0.000 0.810 44 P CB 0.608 32.359 31.700 0.084 0.000 0.947 45 N N 3.497 122.248 118.700 0.086 0.000 2.780 45 N HA -0.002 4.738 4.740 -0.000 0.000 0.250 45 N C 0.454 175.996 175.510 0.055 0.000 1.409 45 N CA -0.342 52.748 53.050 0.067 0.000 0.965 45 N CB -0.164 38.359 38.487 0.060 0.000 1.314 45 N HN 0.352 nan 8.380 nan 0.000 0.526 46 L N -1.599 119.654 121.223 0.051 0.000 2.483 46 L HA 0.173 4.513 4.340 -0.000 0.000 0.277 46 L C 0.087 176.980 176.870 0.038 0.000 1.248 46 L CA 0.405 55.273 54.840 0.046 0.000 0.825 46 L CB 0.132 42.215 42.059 0.040 0.000 1.096 46 L HN 0.226 nan 8.230 nan 0.000 0.512 47 Q N -0.104 119.724 119.800 0.047 0.000 2.707 47 Q HA 0.498 4.838 4.340 -0.000 0.000 0.307 47 Q C -1.314 174.721 176.000 0.058 0.000 0.934 47 Q CA -0.931 54.899 55.803 0.045 0.000 0.753 47 Q CB 1.900 30.669 28.738 0.052 0.000 1.478 47 Q HN 0.531 nan 8.270 nan 0.000 0.458 48 K N 0.167 120.601 120.400 0.055 0.000 2.110 48 K HA 0.654 4.974 4.320 -0.000 0.000 0.263 48 K C -0.927 175.724 176.600 0.085 0.000 0.975 48 K CA -0.320 56.006 56.287 0.065 0.000 0.895 48 K CB 1.283 33.808 32.500 0.042 0.000 1.060 48 K HN 0.264 nan 8.250 nan 0.000 0.448 49 V N 2.962 122.943 119.914 0.111 0.000 2.595 49 V HA 0.312 4.432 4.120 -0.000 0.000 0.269 49 V C -0.635 175.532 176.094 0.122 0.000 0.982 49 V CA -0.944 61.413 62.300 0.094 0.000 0.873 49 V CB 0.932 32.765 31.823 0.015 0.000 1.051 49 V HN 0.648 nan 8.190 nan 0.000 0.466 50 R N 1.976 122.527 120.500 0.086 0.000 2.490 50 R HA 0.731 5.071 4.340 -0.000 0.000 0.280 50 R C -0.653 175.688 176.300 0.069 0.000 1.077 50 R CA -0.448 55.695 56.100 0.071 0.000 1.065 50 R CB 1.995 32.326 30.300 0.052 0.000 1.003 50 R HN 0.408 nan 8.270 nan 0.000 0.470 51 V N 5.262 125.220 119.914 0.074 0.000 2.614 51 V HA 0.096 4.216 4.120 -0.000 0.000 0.281 51 V C 0.783 176.919 176.094 0.069 0.000 1.031 51 V CA -0.688 61.650 62.300 0.063 0.000 0.899 51 V CB 0.795 32.602 31.823 -0.027 0.000 1.037 51 V HN 0.968 nan 8.190 nan 0.000 0.456 52 R N 4.804 125.344 120.500 0.066 0.000 2.690 52 R HA -0.223 4.117 4.340 -0.000 0.000 0.207 52 R C 0.622 176.950 176.300 0.046 0.000 0.819 52 R CA 1.523 57.655 56.100 0.053 0.000 0.477 52 R CB -1.298 29.038 30.300 0.059 0.000 0.681 52 R HN 1.159 nan 8.270 nan 0.000 0.305 53 V N 0.311 120.255 119.914 0.050 0.000 3.670 53 V HA -0.153 3.967 4.120 -0.000 0.000 0.524 53 V C 1.380 177.493 176.094 0.032 0.000 0.682 53 V CA 1.803 64.130 62.300 0.045 0.000 2.081 53 V CB -1.395 30.461 31.823 0.055 0.000 2.492 53 V HN 1.456 nan 8.190 nan 0.000 0.515 54 A N 2.626 125.463 122.820 0.028 0.000 5.213 54 A HA -0.232 4.088 4.320 -0.000 0.000 0.347 54 A C 1.948 179.542 177.584 0.018 0.000 1.682 54 A CA 3.269 55.318 52.037 0.020 0.000 0.701 54 A CB -1.670 17.340 19.000 0.016 0.000 1.474 54 A HN 2.988 nan 8.150 nan 0.000 0.405 55 G N -2.712 106.096 108.800 0.014 0.000 2.989 55 G HA2 0.428 4.388 3.960 -0.000 0.000 0.221 55 G HA3 0.428 4.388 3.960 -0.000 0.000 0.221 55 G C 0.638 175.544 174.900 0.010 0.000 1.050 55 G CA 1.042 46.150 45.100 0.012 0.000 0.913 55 G HN 0.696 nan 8.290 nan 0.000 0.587 56 Q N 0.188 119.992 119.800 0.008 0.000 2.582 56 Q HA 0.453 4.793 4.340 -0.000 0.000 0.173 56 Q C 0.734 176.738 176.000 0.006 0.000 1.068 56 Q CA -0.223 55.581 55.803 0.002 0.000 0.917 56 Q CB 0.533 29.267 28.738 -0.007 0.000 2.945 56 Q HN 0.329 nan 8.270 nan 0.000 0.448 57 E N -0.210 119.988 120.200 -0.004 0.000 2.941 57 E HA 0.198 4.548 4.350 -0.000 0.000 0.180 57 E C -0.013 176.576 176.600 -0.018 0.000 1.130 57 E CA 0.105 56.504 56.400 -0.002 0.000 1.243 57 E CB 0.642 30.338 29.700 -0.007 0.000 1.582 57 E HN 0.514 nan 8.360 nan 0.000 0.499 58 I N 2.295 122.826 120.570 -0.065 0.000 8.511 58 I HA -0.223 3.947 4.170 -0.000 0.000 0.126 58 I C -0.425 175.565 176.117 -0.211 0.000 1.779 58 I CA 0.636 61.841 61.300 -0.159 0.000 2.154 58 I CB -0.523 37.369 38.000 -0.179 0.000 3.703 58 I HN 0.477 nan 8.210 nan 0.000 0.204 59 T N 4.710 119.087 114.554 -0.296 0.000 2.876 59 T HA 0.875 5.225 4.350 -0.000 0.000 0.277 59 T C -0.502 173.877 174.700 -0.536 0.000 0.997 59 T CA -0.534 61.434 62.100 -0.220 0.000 0.966 59 T CB 1.586 70.398 68.868 -0.092 0.000 1.312 59 T HN 0.646 nan 8.240 nan 0.000 0.598 60 F N -0.683 119.237 119.950 -0.050 0.000 2.596 60 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 60 F C 0.396 176.179 175.800 -0.028 0.000 1.116 60 F CA -1.026 56.948 58.000 -0.044 0.000 0.957 60 F CB 2.290 41.252 39.000 -0.064 0.000 1.250 60 F HN 0.367 nan 8.300 nan 0.000 0.444 61 R N 2.730 123.322 120.500 0.153 0.000 2.825 61 R HA 0.488 4.828 4.340 -0.000 0.000 0.261 61 R C -1.222 175.144 176.300 0.109 0.000 1.341 61 R CA -0.228 55.926 56.100 0.089 0.000 1.353 61 R CB 0.985 31.310 30.300 0.041 0.000 1.191 61 R HN 0.474 nan 8.270 nan 0.000 0.590 62 V N 1.067 121.048 119.914 0.112 0.000 2.864 62 V HA 0.677 4.796 4.120 -0.000 0.000 0.314 62 V C -0.583 175.554 176.094 0.071 0.000 1.073 62 V CA -0.781 61.570 62.300 0.085 0.000 0.956 62 V CB 2.141 34.005 31.823 0.067 0.000 1.023 62 V HN 0.675 nan 8.190 nan 0.000 0.435 63 A N 3.619 126.483 122.820 0.073 0.000 2.327 63 A HA 0.696 5.016 4.320 -0.000 0.000 0.283 63 A C 1.339 178.979 177.584 0.093 0.000 1.127 63 A CA 0.245 52.330 52.037 0.080 0.000 0.810 63 A CB 1.025 20.075 19.000 0.083 0.000 1.066 63 A HN 1.839 nan 8.150 nan 0.000 0.492 64 A N 1.562 124.427 122.820 0.075 0.000 2.148 64 A HA -0.145 4.175 4.320 -0.000 0.000 0.222 64 A C 2.385 180.010 177.584 0.067 0.000 1.161 64 A CA 2.554 54.630 52.037 0.066 0.000 0.662 64 A CB -0.871 18.160 19.000 0.052 0.000 0.799 64 A HN 1.689 nan 8.150 nan 0.000 0.466 65 S N -0.793 114.967 115.700 0.100 0.000 2.357 65 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 65 S C 1.536 176.165 174.600 0.049 0.000 1.031 65 S CA 1.468 59.729 58.200 0.101 0.000 0.982 65 S CB -0.565 62.754 63.200 0.198 0.000 0.853 65 S HN 0.653 nan 8.310 nan 0.000 0.458 66 H N 0.328 119.401 119.070 0.005 0.000 2.505 66 H HA 0.489 5.045 4.556 -0.000 0.000 0.289 66 H C 1.369 176.681 175.328 -0.027 0.000 1.052 66 H CA -0.161 55.881 56.048 -0.010 0.000 1.156 66 H CB -0.225 29.529 29.762 -0.013 0.000 1.507 66 H HN 0.349 nan 8.280 nan 0.000 0.548 67 I N 1.730 122.340 120.570 0.065 0.000 2.163 67 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 67 I C -0.312 175.836 176.117 0.051 0.000 1.085 67 I CA 1.074 62.401 61.300 0.045 0.000 1.347 67 I CB -0.887 37.162 38.000 0.081 0.000 1.044 67 I HN 0.277 nan 8.210 nan 0.000 0.408 68 P HA -0.237 nan 4.420 nan 0.000 0.216 68 P C 1.407 178.721 177.300 0.023 0.000 1.153 68 P CA 1.699 64.832 63.100 0.056 0.000 0.858 68 P CB -0.089 31.605 31.700 -0.010 0.000 0.789 69 K N 0.103 120.483 120.400 -0.033 0.000 2.160 69 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 69 K C 2.041 178.568 176.600 -0.121 0.000 1.047 69 K CA 0.948 57.205 56.287 -0.050 0.000 0.930 69 K CB -1.231 31.263 32.500 -0.010 0.000 0.720 69 K HN -0.059 nan 8.250 nan 0.000 0.450 70 V N -0.273 119.508 119.914 -0.222 0.000 2.221 70 V HA -0.244 3.876 4.120 -0.000 0.000 0.242 70 V C 1.471 177.349 176.094 -0.359 0.000 1.041 70 V CA 1.851 63.848 62.300 -0.504 0.000 0.995 70 V CB -0.523 30.835 31.823 -0.775 0.000 0.635 70 V HN 0.304 nan 8.190 nan 0.000 0.448 71 Y N -0.026 120.171 120.300 -0.172 0.000 2.736 71 Y HA -0.144 4.406 4.550 -0.000 0.000 0.298 71 Y C 2.414 178.269 175.900 -0.076 0.000 1.156 71 Y CA 1.321 59.362 58.100 -0.097 0.000 1.384 71 Y CB 0.009 38.431 38.460 -0.064 0.000 0.976 71 Y HN 0.337 nan 8.280 nan 0.000 0.556 72 E N -0.205 120.009 120.200 0.024 0.000 2.460 72 E HA -0.003 4.347 4.350 -0.000 0.000 0.200 72 E C 1.630 178.223 176.600 -0.013 0.000 1.011 72 E CA 0.177 56.584 56.400 0.011 0.000 0.912 72 E CB 0.147 29.846 29.700 -0.002 0.000 0.953 72 E HN 0.516 nan 8.360 nan 0.000 0.494 73 L N 0.006 121.199 121.223 -0.049 0.000 2.130 73 L HA -0.047 4.293 4.340 -0.000 0.000 0.200 73 L C 2.446 179.311 176.870 -0.009 0.000 1.075 73 L CA 0.394 55.213 54.840 -0.035 0.000 0.768 73 L CB -0.396 41.626 42.059 -0.061 0.000 0.933 73 L HN -0.062 nan 8.230 nan 0.000 0.451 74 V N 0.370 120.274 119.914 -0.016 0.000 2.592 74 V HA -0.338 3.782 4.120 -0.000 0.000 0.262 74 V C 2.350 178.461 176.094 0.029 0.000 1.108 74 V CA 1.800 64.111 62.300 0.018 0.000 1.121 74 V CB -0.552 31.288 31.823 0.028 0.000 0.689 74 V HN 0.417 nan 8.190 nan 0.000 0.479 75 E N 0.847 121.062 120.200 0.025 0.000 2.013 75 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 75 E C 2.364 178.975 176.600 0.018 0.000 0.973 75 E CA 1.503 57.917 56.400 0.024 0.000 0.842 75 E CB -0.592 29.120 29.700 0.021 0.000 0.801 75 E HN 0.402 nan 8.360 nan 0.000 0.476 76 R N 0.307 120.814 120.500 0.013 0.000 2.472 76 R HA 0.036 4.376 4.340 -0.000 0.000 0.221 76 R C 1.474 177.783 176.300 0.014 0.000 1.155 76 R CA 1.670 57.777 56.100 0.012 0.000 1.088 76 R CB -1.590 28.716 30.300 0.009 0.000 0.814 76 R HN 0.280 nan 8.270 nan 0.000 0.489 77 A N -1.874 120.956 122.820 0.017 0.000 2.508 77 A HA 0.463 4.782 4.320 -0.000 0.000 0.250 77 A C 2.227 179.823 177.584 0.019 0.000 1.208 77 A CA 0.811 52.859 52.037 0.019 0.000 0.960 77 A CB 0.074 19.089 19.000 0.025 0.000 1.099 77 A HN 0.614 nan 8.150 nan 0.000 0.542 78 K N 0.156 120.568 120.400 0.019 0.000 2.152 78 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 78 K C 1.371 177.980 176.600 0.015 0.000 1.048 78 K CA 1.460 57.758 56.287 0.018 0.000 0.933 78 K CB -1.079 31.431 32.500 0.017 0.000 0.721 78 K HN 0.856 nan 8.250 nan 0.000 0.447 79 G N 0.562 109.370 108.800 0.013 0.000 3.943 79 G HA2 0.496 4.456 3.960 -0.000 0.000 0.275 79 G HA3 0.496 4.456 3.960 -0.000 0.000 0.275 79 G C -0.259 174.648 174.900 0.011 0.000 1.234 79 G CA -0.336 44.771 45.100 0.011 0.000 1.522 79 G HN 0.325 nan 8.290 nan 0.000 0.636 80 L N -0.892 120.338 121.223 0.012 0.000 2.409 80 L HA 0.683 5.023 4.340 -0.000 0.000 0.255 80 L C 0.241 177.118 176.870 0.012 0.000 1.027 80 L CA -1.183 53.664 54.840 0.012 0.000 0.834 80 L CB 2.270 44.338 42.059 0.015 0.000 1.426 80 L HN 0.080 nan 8.230 nan 0.000 0.411 81 K N 1.863 122.269 120.400 0.010 0.000 2.598 81 K HA 0.695 5.015 4.320 -0.000 0.000 0.226 81 K C -0.440 176.166 176.600 0.009 0.000 1.156 81 K CA 0.002 56.295 56.287 0.009 0.000 1.122 81 K CB -0.014 32.490 32.500 0.007 0.000 1.739 81 K HN 0.488 nan 8.250 nan 0.000 0.472 82 L N 0.918 122.148 121.223 0.011 0.000 2.265 82 L HA 0.884 5.224 4.340 -0.000 0.000 0.288 82 L C 0.224 177.099 176.870 0.008 0.000 1.058 82 L CA -0.379 54.467 54.840 0.011 0.000 0.809 82 L CB 0.066 42.134 42.059 0.015 0.000 1.179 82 L HN 0.785 nan 8.230 nan 0.000 0.429 83 E N 1.388 121.591 120.200 0.005 0.000 1.793 83 E HA 0.741 5.091 4.350 -0.000 0.000 0.166 83 E C 0.144 176.744 176.600 0.000 0.000 1.568 83 E CA 0.381 56.783 56.400 0.003 0.000 0.994 83 E CB 0.995 30.697 29.700 0.004 0.000 1.898 83 E HN 2.251 nan 8.360 nan 0.000 0.595 84 G N 0.699 109.499 108.800 -0.000 0.000 2.978 84 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.686 84 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.686 84 G C -0.440 174.457 174.900 -0.004 0.000 1.288 84 G CA 0.015 45.113 45.100 -0.002 0.000 1.026 84 G HN 0.398 nan 8.290 nan 0.000 0.587 85 L N 1.995 123.214 121.223 -0.005 0.000 2.546 85 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 85 L C 1.154 178.017 176.870 -0.011 0.000 1.327 85 L CA 0.944 55.779 54.840 -0.008 0.000 1.199 85 L CB -0.530 41.525 42.059 -0.007 0.000 1.401 85 L HN 0.866 nan 8.230 nan 0.000 0.440 86 S N 0.128 115.821 115.700 -0.012 0.000 2.359 86 S HA 0.277 4.747 4.470 -0.000 0.000 0.148 86 S C -1.723 172.863 174.600 -0.023 0.000 1.610 86 S CA -0.930 57.260 58.200 -0.016 0.000 1.274 86 S CB 0.953 64.146 63.200 -0.013 0.000 1.380 86 S HN 0.233 nan 8.310 nan 0.000 0.380 87 P HA -0.214 nan 4.420 nan 0.000 0.215 87 P C 1.562 178.831 177.300 -0.053 0.000 1.153 87 P CA 1.181 64.256 63.100 -0.041 0.000 0.853 87 P CB 0.108 31.780 31.700 -0.047 0.000 0.788 88 K N 0.743 121.112 120.400 -0.051 0.000 2.173 88 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 88 K C 1.749 178.323 176.600 -0.042 0.000 1.046 88 K CA 1.642 57.897 56.287 -0.053 0.000 0.929 88 K CB -0.163 32.312 32.500 -0.042 0.000 0.720 88 K HN 0.230 nan 8.250 nan 0.000 0.453 89 E N -0.293 119.889 120.200 -0.030 0.000 2.276 89 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 89 E C 2.015 178.606 176.600 -0.014 0.000 0.983 89 E CA -0.094 56.295 56.400 -0.019 0.000 0.861 89 E CB 0.135 29.827 29.700 -0.013 0.000 0.817 89 E HN 0.132 nan 8.360 nan 0.000 0.485 90 I N 2.138 122.697 120.570 -0.017 0.000 2.091 90 I HA -0.331 3.839 4.170 -0.000 0.000 0.239 90 I C 2.452 178.570 176.117 0.001 0.000 1.061 90 I CA 1.660 62.957 61.300 -0.006 0.000 1.317 90 I CB -0.960 37.034 38.000 -0.010 0.000 1.031 90 I HN 0.083 nan 8.210 nan 0.000 0.401 91 K N 0.987 121.369 120.400 -0.029 0.000 2.063 91 K HA -0.289 4.031 4.320 -0.000 0.000 0.208 91 K C 2.164 178.766 176.600 0.004 0.000 1.048 91 K CA 2.028 58.293 56.287 -0.036 0.000 0.928 91 K CB -0.051 32.349 32.500 -0.165 0.000 0.713 91 K HN 0.008 nan 8.250 nan 0.000 0.442 92 K N 1.479 121.871 120.400 -0.012 0.000 1.971 92 K HA -0.187 4.133 4.320 -0.000 0.000 0.221 92 K C 1.775 178.387 176.600 0.019 0.000 1.050 92 K CA 2.294 58.582 56.287 0.001 0.000 0.967 92 K CB -0.531 31.965 32.500 -0.007 0.000 0.733 92 K HN 0.165 nan 8.250 nan 0.000 0.445 93 E N 0.414 120.624 120.200 0.016 0.000 2.401 93 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 93 E C 0.981 177.600 176.600 0.032 0.000 1.023 93 E CA 0.406 56.818 56.400 0.020 0.000 0.859 93 E CB -0.256 29.453 29.700 0.015 0.000 0.780 93 E HN 0.373 nan 8.360 nan 0.000 0.523 94 L N 1.788 123.039 121.223 0.047 0.000 2.974 94 L HA -0.104 4.236 4.340 -0.000 0.000 0.250 94 L C 0.638 177.552 176.870 0.073 0.000 1.376 94 L CA -0.057 54.825 54.840 0.070 0.000 1.170 94 L CB -0.211 41.918 42.059 0.117 0.000 1.577 94 L HN 0.088 nan 8.230 nan 0.000 0.429 95 L N -0.940 120.312 121.223 0.049 0.000 4.252 95 L HA -0.401 3.939 4.340 -0.000 0.000 0.370 95 L C 0.512 177.411 176.870 0.048 0.000 0.743 95 L CA 2.464 57.329 54.840 0.041 0.000 2.767 95 L CB -1.695 40.386 42.059 0.036 0.000 0.809 95 L HN 0.553 nan 8.230 nan 0.000 0.696 96 K N 0.000 120.445 120.400 0.076 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