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 3huz_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 0.000 176.627 176.600 0.045 0.000 0.988 3 K CA 0.000 56.301 56.287 0.023 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 V N 1.521 121.452 119.914 0.027 0.000 2.709 4 V HA 0.495 4.615 4.120 0.000 0.000 0.308 4 V C -0.825 175.277 176.094 0.013 0.000 1.062 4 V CA -0.710 61.602 62.300 0.021 0.000 0.901 4 V CB 1.382 33.215 31.823 0.017 0.000 1.003 4 V HN 0.810 nan 8.190 nan 0.000 0.425 5 C N 6.279 125.574 119.300 -0.008 0.000 2.651 5 C HA 0.265 4.725 4.460 0.000 0.000 0.410 5 C C 1.720 176.700 174.990 -0.016 0.000 1.372 5 C CA 0.189 59.192 59.018 -0.025 0.000 1.707 5 C CB -0.796 26.884 27.740 -0.100 0.000 2.501 5 C HN 1.045 nan 8.230 nan 0.000 0.598 6 E N 3.542 123.765 120.200 0.038 0.000 2.097 6 E HA -0.213 4.137 4.350 0.000 0.000 0.196 6 E C 1.656 178.275 176.600 0.032 0.000 1.000 6 E CA 1.400 57.848 56.400 0.080 0.000 0.804 6 E CB 0.005 29.840 29.700 0.226 0.000 0.740 6 E HN 0.744 nan 8.360 nan 0.000 0.454 7 I N 1.444 121.996 120.570 -0.030 0.000 2.402 7 I HA -0.214 3.956 4.170 0.000 0.000 0.221 7 I C 2.872 178.926 176.117 -0.104 0.000 1.059 7 I CA 1.503 62.764 61.300 -0.065 0.000 1.371 7 I CB -1.713 36.241 38.000 -0.076 0.000 1.182 7 I HN 0.104 nan 8.210 nan 0.000 0.403 8 S N 0.991 116.520 115.700 -0.285 0.000 2.402 8 S HA -0.142 4.328 4.470 0.000 0.000 0.233 8 S C 1.746 176.262 174.600 -0.140 0.000 1.030 8 S CA 1.308 59.326 58.200 -0.304 0.000 1.003 8 S CB -0.980 61.793 63.200 -0.710 0.000 0.813 8 S HN 0.928 nan 8.310 nan 0.000 0.477 9 G N 0.865 109.598 108.800 -0.112 0.000 2.132 9 G HA2 -0.248 3.712 3.960 0.000 0.000 0.234 9 G HA3 -0.248 3.712 3.960 0.000 0.000 0.234 9 G C -0.104 174.768 174.900 -0.048 0.000 0.989 9 G CA 0.135 45.204 45.100 -0.052 0.000 0.676 9 G HN 0.637 nan 8.290 nan 0.000 0.522 10 K N 0.578 120.932 120.400 -0.076 0.000 2.401 10 K HA 0.414 4.734 4.320 0.000 0.000 0.278 10 K C 0.934 177.529 176.600 -0.008 0.000 1.018 10 K CA 0.272 56.533 56.287 -0.044 0.000 0.981 10 K CB 0.391 32.855 32.500 -0.060 0.000 0.933 10 K HN 0.674 nan 8.250 nan 0.000 0.477 11 R N 1.777 122.282 120.500 0.008 0.000 2.740 11 R HA 0.430 4.770 4.340 0.000 0.000 0.273 11 R C -3.091 173.231 176.300 0.037 0.000 0.998 11 R CA -2.434 53.685 56.100 0.032 0.000 0.900 11 R CB 0.560 30.875 30.300 0.025 0.000 1.223 11 R HN 0.234 nan 8.270 nan 0.000 0.466 12 P HA -0.027 nan 4.420 nan 0.000 0.260 12 P C -0.249 177.027 177.300 -0.040 0.000 1.172 12 P CA 0.237 63.348 63.100 0.017 0.000 0.760 12 P CB 0.264 32.033 31.700 0.116 0.000 0.773 13 I N 0.135 120.658 120.570 -0.079 0.000 3.062 13 I HA 0.610 4.780 4.170 0.000 0.000 0.316 13 I C -0.641 175.420 176.117 -0.093 0.000 1.041 13 I CA -1.329 59.932 61.300 -0.064 0.000 1.069 13 I CB 1.588 39.559 38.000 -0.047 0.000 1.300 13 I HN -0.104 nan 8.210 nan 0.000 0.518 14 V N 2.437 122.312 119.914 -0.064 0.000 2.384 14 V HA 0.747 4.867 4.120 0.000 0.000 0.287 14 V C 0.230 176.292 176.094 -0.054 0.000 1.020 14 V CA -0.292 61.969 62.300 -0.065 0.000 0.850 14 V CB 0.803 32.599 31.823 -0.044 0.000 0.987 14 V HN 0.926 nan 8.190 nan 0.000 0.436 15 A N 4.543 127.326 122.820 -0.062 0.000 2.386 15 A HA 0.718 5.038 4.320 0.000 0.000 0.311 15 A C -0.437 177.123 177.584 -0.040 0.000 1.068 15 A CA -0.813 51.196 52.037 -0.047 0.000 0.743 15 A CB 1.157 20.127 19.000 -0.050 0.000 1.258 15 A HN 0.673 nan 8.150 nan 0.000 0.429 16 N N 1.080 119.763 118.700 -0.028 0.000 2.488 16 N HA 0.201 4.941 4.740 0.000 0.000 0.274 16 N C -0.400 175.098 175.510 -0.021 0.000 1.111 16 N CA 0.199 53.236 53.050 -0.022 0.000 0.974 16 N CB 1.667 40.144 38.487 -0.016 0.000 1.089 16 N HN 0.547 nan 8.380 nan 0.000 0.465 17 S N 3.490 119.178 115.700 -0.019 0.000 2.473 17 S HA 0.323 4.793 4.470 0.000 0.000 0.312 17 S C 0.119 174.713 174.600 -0.011 0.000 1.087 17 S CA -0.762 57.429 58.200 -0.015 0.000 1.077 17 S CB -0.673 62.518 63.200 -0.014 0.000 1.065 17 S HN 0.350 nan 8.310 nan 0.000 0.510 18 I N 5.432 125.996 120.570 -0.010 0.000 2.291 18 I HA 0.208 4.378 4.170 0.000 0.000 0.292 18 I C 0.236 176.350 176.117 -0.005 0.000 1.064 18 I CA -0.591 60.705 61.300 -0.007 0.000 1.269 18 I CB 0.676 38.671 38.000 -0.007 0.000 1.418 18 I HN 0.419 nan 8.210 nan 0.000 0.485 19 Q N 7.162 126.960 119.800 -0.004 0.000 2.286 19 Q HA 0.446 4.786 4.340 0.000 0.000 0.257 19 Q C -0.452 175.547 176.000 -0.003 0.000 0.941 19 Q CA -0.077 55.724 55.803 -0.003 0.000 0.912 19 Q CB 1.663 30.400 28.738 -0.002 0.000 1.192 19 Q HN 0.581 nan 8.270 nan 0.000 0.410 20 R N 1.586 122.085 120.500 -0.002 0.000 2.750 20 R HA 0.611 4.951 4.340 0.000 0.000 0.281 20 R C -0.213 176.086 176.300 -0.001 0.000 0.972 20 R CA -0.775 55.324 56.100 -0.002 0.000 0.912 20 R CB 2.232 32.531 30.300 -0.002 0.000 1.187 20 R HN 0.362 nan 8.270 nan 0.000 0.464 21 R N 0.745 121.245 120.500 -0.001 0.000 2.750 21 R HA 0.704 5.044 4.340 0.000 0.000 0.281 21 R C -0.703 175.596 176.300 -0.001 0.000 0.972 21 R CA -0.991 55.109 56.100 -0.001 0.000 0.912 21 R CB 2.426 32.726 30.300 -0.001 0.000 1.187 21 R HN 0.889 nan 8.270 nan 0.000 0.464 22 G N 1.998 110.798 108.800 -0.001 0.000 2.841 22 G HA2 -0.159 3.801 3.960 0.000 0.000 0.684 22 G HA3 -0.159 3.801 3.960 0.000 0.000 0.684 22 G C -1.087 173.813 174.900 -0.001 0.000 1.273 22 G CA -0.965 44.135 45.100 -0.001 0.000 0.811 22 G HN 0.524 nan 8.290 nan 0.000 0.631 23 K N 1.579 121.978 120.400 -0.001 0.000 2.402 23 K HA 0.536 4.856 4.320 0.000 0.000 0.285 23 K C 1.168 177.767 176.600 -0.001 0.000 1.054 23 K CA 0.210 56.496 56.287 -0.001 0.000 1.001 23 K CB 0.320 32.820 32.500 -0.000 0.000 0.946 23 K HN 1.532 nan 8.250 nan 0.000 0.473 24 A N 4.338 127.157 122.820 -0.001 0.000 2.613 24 A HA -0.103 4.217 4.320 0.000 0.000 0.230 24 A C 1.110 178.693 177.584 -0.001 0.000 1.051 24 A CA 0.460 52.496 52.037 -0.001 0.000 0.754 24 A CB 0.180 19.179 19.000 -0.001 0.000 0.979 24 A HN 1.038 nan 8.150 nan 0.000 0.510 25 K N 1.345 121.745 120.400 -0.001 0.000 2.209 25 K HA -0.171 4.149 4.320 0.000 0.000 0.204 25 K C 2.069 178.668 176.600 -0.001 0.000 1.048 25 K CA 1.517 57.803 56.287 -0.001 0.000 0.940 25 K CB -0.092 32.407 32.500 -0.001 0.000 0.729 25 K HN 0.790 nan 8.250 nan 0.000 0.451 26 R N 1.207 121.706 120.500 -0.001 0.000 2.126 26 R HA -0.184 4.156 4.340 0.000 0.000 0.224 26 R C 1.793 178.092 176.300 -0.001 0.000 1.128 26 R CA 2.243 58.342 56.100 -0.001 0.000 0.895 26 R CB -0.291 30.008 30.300 -0.001 0.000 0.817 26 R HN 0.208 nan 8.270 nan 0.000 0.435 27 E N -0.847 119.352 120.200 -0.001 0.000 2.021 27 E HA -0.168 4.182 4.350 0.000 0.000 0.200 27 E C 1.583 178.183 176.600 -0.001 0.000 1.015 27 E CA 1.544 57.943 56.400 -0.001 0.000 0.824 27 E CB -0.205 29.494 29.700 -0.001 0.000 0.762 27 E HN 0.637 nan 8.360 nan 0.000 0.454 28 G N -0.806 107.994 108.800 -0.001 0.000 2.583 28 G HA2 0.522 4.482 3.960 0.000 0.000 0.214 28 G HA3 0.522 4.482 3.960 0.000 0.000 0.214 28 G C 0.197 175.097 174.900 -0.001 0.000 2.072 28 G CA 0.300 45.400 45.100 -0.001 0.000 0.745 28 G HN 0.532 nan 8.290 nan 0.000 0.762 29 G N -3.170 105.630 108.800 -0.001 0.000 2.340 29 G HA2 0.498 4.458 3.960 0.000 0.000 0.299 29 G HA3 0.498 4.458 3.960 0.000 0.000 0.299 29 G C 0.254 175.154 174.900 -0.001 0.000 1.291 29 G CA 0.923 46.023 45.100 -0.001 0.000 0.841 29 G HN 1.416 nan 8.290 nan 0.000 0.500 30 V N -1.045 118.868 119.914 -0.001 0.000 0.971 30 V HA -0.038 4.082 4.120 0.000 0.000 0.059 30 V C 2.122 178.216 176.094 -0.001 0.000 2.449 30 V CA 2.311 64.611 62.300 -0.001 0.000 3.363 30 V CB -1.929 29.894 31.823 -0.001 0.000 1.322 30 V HN 3.055 nan 8.190 nan 0.000 1.083 31 G N 0.218 109.018 108.800 -0.001 0.000 2.782 31 G HA2 -0.155 3.805 3.960 0.000 0.000 0.228 31 G HA3 -0.155 3.805 3.960 0.000 0.000 0.228 31 G C -0.620 174.279 174.900 -0.001 0.000 1.372 31 G CA 0.085 45.184 45.100 -0.001 0.000 0.862 31 G HN 0.968 nan 8.290 nan 0.000 0.547 32 K N 0.676 121.075 120.400 -0.001 0.000 2.159 32 K HA 0.571 4.891 4.320 0.000 0.000 0.266 32 K C -0.434 176.165 176.600 -0.001 0.000 0.975 32 K CA -0.944 55.342 56.287 -0.001 0.000 0.865 32 K CB 1.668 34.167 32.500 -0.001 0.000 1.087 32 K HN 0.308 nan 8.250 nan 0.000 0.446 33 K N 2.118 122.517 120.400 -0.001 0.000 2.235 33 K HA 0.225 4.545 4.320 0.000 0.000 0.266 33 K C -0.476 176.123 176.600 -0.002 0.000 0.980 33 K CA -0.572 55.714 56.287 -0.001 0.000 0.849 33 K CB 1.718 34.218 32.500 -0.001 0.000 1.098 33 K HN 0.495 nan 8.250 nan 0.000 0.445 34 T N 2.109 116.662 114.554 -0.002 0.000 2.727 34 T HA 0.010 4.360 4.350 0.000 0.000 0.295 34 T C 1.518 176.217 174.700 -0.002 0.000 0.915 34 T CA 0.138 62.237 62.100 -0.002 0.000 1.066 34 T CB 0.818 69.685 68.868 -0.003 0.000 0.891 34 T HN 0.602 nan 8.240 nan 0.000 0.516 35 T N 2.755 117.308 114.554 -0.002 0.000 2.770 35 T HA 0.200 4.550 4.350 0.000 0.000 0.263 35 T C 0.891 175.590 174.700 -0.002 0.000 1.039 35 T CA 1.032 63.131 62.100 -0.001 0.000 1.142 35 T CB -0.288 68.579 68.868 -0.001 0.000 0.868 35 T HN 0.737 nan 8.240 nan 0.000 0.435 36 G N 0.062 108.861 108.800 -0.002 0.000 2.746 36 G HA2 0.622 4.582 3.960 0.000 0.000 0.297 36 G HA3 0.622 4.582 3.960 0.000 0.000 0.297 36 G C -1.651 173.247 174.900 -0.004 0.000 1.426 36 G CA -0.734 44.364 45.100 -0.002 0.000 0.989 36 G HN 0.417 nan 8.290 nan 0.000 0.520 37 I N 1.380 121.948 120.570 -0.004 0.000 2.530 37 I HA 0.687 4.857 4.170 0.000 0.000 0.297 37 I C -0.082 176.031 176.117 -0.006 0.000 1.011 37 I CA -0.773 60.524 61.300 -0.006 0.000 1.107 37 I CB 2.393 40.390 38.000 -0.006 0.000 1.285 37 I HN 0.686 nan 8.210 nan 0.000 0.436 38 S N 4.744 120.439 115.700 -0.008 0.000 2.542 38 S HA 0.475 4.945 4.470 0.000 0.000 0.276 38 S C -1.062 173.530 174.600 -0.013 0.000 1.148 38 S CA -1.232 56.963 58.200 -0.009 0.000 0.886 38 S CB 1.826 65.022 63.200 -0.006 0.000 1.109 38 S HN 0.311 nan 8.310 nan 0.000 0.458 39 K N 1.390 121.782 120.400 -0.014 0.000 2.344 39 K HA 0.457 4.777 4.320 0.000 0.000 0.260 39 K C 0.537 177.122 176.600 -0.025 0.000 0.988 39 K CA 0.214 56.489 56.287 -0.020 0.000 0.909 39 K CB -0.038 32.452 32.500 -0.017 0.000 0.968 39 K HN 1.018 nan 8.250 nan 0.000 0.505 40 R N -1.399 119.076 120.500 -0.042 0.000 3.033 40 R HA 0.354 4.694 4.340 0.000 0.000 0.284 40 R C -1.389 174.846 176.300 -0.108 0.000 0.997 40 R CA -1.063 55.002 56.100 -0.058 0.000 0.851 40 R CB 0.748 31.019 30.300 -0.049 0.000 1.297 40 R HN 0.687 nan 8.270 nan 0.000 0.518 41 R N 0.577 120.964 120.500 -0.189 0.000 2.744 41 R HA 0.448 4.788 4.340 0.000 0.000 0.279 41 R C -1.152 174.855 176.300 -0.489 0.000 0.977 41 R CA -1.163 54.745 56.100 -0.321 0.000 0.906 41 R CB 2.237 32.313 30.300 -0.373 0.000 1.197 41 R HN 0.665 nan 8.270 nan 0.000 0.463 42 Q N 2.560 122.127 119.800 -0.389 0.000 2.431 42 Q HA 0.244 4.584 4.340 0.000 0.000 0.249 42 Q C -1.126 174.703 176.000 -0.284 0.000 1.025 42 Q CA -0.515 55.112 55.803 -0.293 0.000 0.835 42 Q CB 1.003 29.663 28.738 -0.131 0.000 1.207 42 Q HN 0.502 nan 8.270 nan 0.000 0.490 43 Y N 1.637 121.940 120.300 0.004 0.000 2.298 43 Y HA 0.281 4.831 4.550 0.000 0.000 0.329 43 Y C -1.697 174.206 175.900 0.005 0.000 1.293 43 Y CA -2.116 55.986 58.100 0.004 0.000 1.388 43 Y CB 0.018 38.481 38.460 0.005 0.000 1.309 43 Y HN 0.451 nan 8.280 nan 0.000 0.544 44 P HA 0.065 nan 4.420 nan 0.000 0.278 44 P C -0.653 176.703 177.300 0.092 0.000 1.238 44 P CA -0.580 62.577 63.100 0.094 0.000 0.794 44 P CB 0.493 32.230 31.700 0.062 0.000 0.955 45 N N 2.843 121.585 118.700 0.071 0.000 3.243 45 N HA 0.072 4.812 4.740 0.000 0.000 0.310 45 N C -0.050 175.491 175.510 0.053 0.000 1.313 45 N CA -0.308 52.779 53.050 0.061 0.000 1.204 45 N CB -0.361 38.158 38.487 0.053 0.000 1.483 45 N HN 0.338 nan 8.380 nan 0.000 0.553 46 L N -1.384 119.868 121.223 0.048 0.000 2.395 46 L HA 0.440 4.780 4.340 0.000 0.000 0.269 46 L C -0.293 176.601 176.870 0.041 0.000 1.133 46 L CA -0.596 54.270 54.840 0.043 0.000 0.812 46 L CB 1.085 43.166 42.059 0.036 0.000 1.125 46 L HN 0.189 nan 8.230 nan 0.000 0.452 47 Q N 1.523 121.353 119.800 0.050 0.000 3.252 47 Q HA 0.572 4.912 4.340 0.000 0.000 0.324 47 Q C -1.210 174.829 176.000 0.064 0.000 0.963 47 Q CA -1.000 54.833 55.803 0.050 0.000 0.820 47 Q CB 1.242 30.011 28.738 0.051 0.000 1.497 47 Q HN 0.517 nan 8.270 nan 0.000 0.484 48 K N 0.322 120.762 120.400 0.067 0.000 2.270 48 K HA 0.632 4.952 4.320 0.000 0.000 0.255 48 K C -1.263 175.401 176.600 0.107 0.000 0.936 48 K CA -0.444 55.892 56.287 0.082 0.000 0.809 48 K CB 1.955 34.489 32.500 0.057 0.000 1.131 48 K HN 0.249 nan 8.250 nan 0.000 0.427 49 V N 3.545 123.545 119.914 0.143 0.000 2.525 49 V HA 0.511 4.631 4.120 0.000 0.000 0.299 49 V C -0.048 176.134 176.094 0.145 0.000 1.034 49 V CA -1.029 61.370 62.300 0.165 0.000 0.863 49 V CB 1.551 33.493 31.823 0.198 0.000 0.999 49 V HN 0.635 nan 8.190 nan 0.000 0.423 50 R N 2.351 122.913 120.500 0.103 0.000 2.527 50 R HA 0.922 5.262 4.340 0.000 0.000 0.243 50 R C -0.910 175.405 176.300 0.024 0.000 1.206 50 R CA -0.873 55.263 56.100 0.060 0.000 1.134 50 R CB 1.762 32.089 30.300 0.046 0.000 1.347 50 R HN 0.484 nan 8.270 nan 0.000 0.580 51 V N 0.706 120.617 119.914 -0.004 0.000 2.705 51 V HA -0.016 4.104 4.120 0.000 0.000 0.251 51 V C 0.372 176.448 176.094 -0.031 0.000 1.810 51 V CA -0.707 61.561 62.300 -0.054 0.000 0.845 51 V CB 1.398 33.105 31.823 -0.192 0.000 1.357 51 V HN 0.982 nan 8.190 nan 0.000 0.462 52 R N 4.375 124.861 120.500 -0.023 0.000 2.507 52 R HA -0.041 4.299 4.340 0.000 0.000 0.197 52 R C 0.589 176.880 176.300 -0.015 0.000 0.952 52 R CA 1.455 57.548 56.100 -0.012 0.000 0.778 52 R CB -0.831 29.467 30.300 -0.004 0.000 0.719 52 R HN 1.738 nan 8.270 nan 0.000 0.447 53 V N 1.481 121.388 119.914 -0.012 0.000 3.556 53 V HA -0.102 4.018 4.120 0.000 0.000 0.463 53 V C 0.725 176.815 176.094 -0.006 0.000 0.681 53 V CA 0.974 63.270 62.300 -0.006 0.000 1.957 53 V CB -1.987 29.837 31.823 0.001 0.000 2.397 53 V HN 1.274 nan 8.190 nan 0.000 0.496 54 A N 3.435 126.253 122.820 -0.003 0.000 5.584 54 A HA -0.107 4.213 4.320 0.000 0.000 0.303 54 A C 1.831 179.412 177.584 -0.006 0.000 1.923 54 A CA 2.213 54.248 52.037 -0.003 0.000 0.717 54 A CB -1.599 17.399 19.000 -0.005 0.000 1.281 54 A HN 2.440 nan 8.150 nan 0.000 0.379 55 G N -1.965 106.831 108.800 -0.008 0.000 2.425 55 G HA2 0.261 4.221 3.960 0.000 0.000 0.213 55 G HA3 0.261 4.221 3.960 0.000 0.000 0.213 55 G C 0.689 175.581 174.900 -0.013 0.000 1.201 55 G CA 1.261 46.355 45.100 -0.009 0.000 0.799 55 G HN 0.934 nan 8.290 nan 0.000 0.534 56 Q N 0.043 119.832 119.800 -0.018 0.000 2.539 56 Q HA 0.068 4.408 4.340 0.000 0.000 0.268 56 Q C 1.074 177.058 176.000 -0.027 0.000 1.109 56 Q CA 0.211 55.998 55.803 -0.026 0.000 0.968 56 Q CB 0.890 29.606 28.738 -0.036 0.000 1.309 56 Q HN 0.613 nan 8.270 nan 0.000 0.497 57 E N 0.817 120.997 120.200 -0.033 0.000 2.166 57 E HA 0.055 4.405 4.350 0.000 0.000 0.192 57 E C 0.206 176.777 176.600 -0.049 0.000 0.967 57 E CA -0.140 56.242 56.400 -0.030 0.000 0.840 57 E CB 0.308 29.993 29.700 -0.024 0.000 0.795 57 E HN 0.604 nan 8.360 nan 0.000 0.470 58 I N 2.542 123.064 120.570 -0.080 0.000 4.677 58 I HA -0.249 3.921 4.170 0.000 0.000 0.126 58 I C -0.560 175.461 176.117 -0.161 0.000 1.143 58 I CA 0.711 61.921 61.300 -0.150 0.000 2.672 58 I CB 0.054 37.948 38.000 -0.177 0.000 1.811 58 I HN 0.142 nan 8.210 nan 0.000 0.328 59 T N 7.383 121.836 114.554 -0.168 0.000 2.909 59 T HA 0.638 4.988 4.350 0.000 0.000 0.286 59 T C -0.554 174.032 174.700 -0.190 0.000 1.002 59 T CA -0.273 61.770 62.100 -0.095 0.000 1.074 59 T CB 0.606 69.448 68.868 -0.043 0.000 0.984 59 T HN 0.367 nan 8.240 nan 0.000 0.495 60 F N 2.433 122.374 119.950 -0.014 0.000 2.523 60 F HA 0.615 5.142 4.527 0.000 0.000 0.329 60 F C 0.908 176.710 175.800 0.003 0.000 1.061 60 F CA -1.060 56.936 58.000 -0.008 0.000 0.967 60 F CB 1.745 40.740 39.000 -0.009 0.000 1.218 60 F HN 0.350 nan 8.300 nan 0.000 0.480 61 R N 2.900 123.563 120.500 0.272 0.000 2.651 61 R HA 0.432 4.772 4.340 0.000 0.000 0.282 61 R C -1.685 174.693 176.300 0.129 0.000 1.565 61 R CA -0.082 56.105 56.100 0.145 0.000 1.661 61 R CB 0.875 31.223 30.300 0.079 0.000 1.189 61 R HN 0.573 nan 8.270 nan 0.000 0.621 62 V N 0.940 120.924 119.914 0.116 0.000 3.093 62 V HA 0.789 4.909 4.120 0.000 0.000 0.320 62 V C -0.504 175.618 176.094 0.046 0.000 1.093 62 V CA -0.649 61.683 62.300 0.053 0.000 1.016 62 V CB 1.958 33.786 31.823 0.009 0.000 1.096 62 V HN 0.600 nan 8.190 nan 0.000 0.452 63 A N 3.262 126.094 122.820 0.021 0.000 2.301 63 A HA 0.692 5.012 4.320 0.000 0.000 0.298 63 A C 1.377 179.013 177.584 0.088 0.000 1.185 63 A CA 0.200 52.263 52.037 0.043 0.000 0.830 63 A CB 0.783 19.793 19.000 0.016 0.000 1.112 63 A HN 2.025 nan 8.150 nan 0.000 0.508 64 A N 2.305 125.170 122.820 0.075 0.000 2.016 64 A HA -0.290 4.030 4.320 0.000 0.000 0.225 64 A C 2.352 179.989 177.584 0.088 0.000 1.230 64 A CA 3.033 55.112 52.037 0.071 0.000 0.678 64 A CB -1.247 17.784 19.000 0.051 0.000 0.826 64 A HN 1.924 nan 8.150 nan 0.000 0.484 65 S N -2.203 113.581 115.700 0.141 0.000 2.507 65 S HA -0.102 4.368 4.470 0.000 0.000 0.235 65 S C 1.163 175.844 174.600 0.135 0.000 0.988 65 S CA 1.401 59.695 58.200 0.156 0.000 0.944 65 S CB -0.445 62.888 63.200 0.221 0.000 0.762 65 S HN 0.724 nan 8.310 nan 0.000 0.526 66 H N -0.520 118.548 119.070 -0.003 0.000 2.923 66 H HA 0.495 5.051 4.556 0.000 0.000 0.268 66 H C 1.329 176.650 175.328 -0.011 0.000 1.148 66 H CA -0.566 55.474 56.048 -0.013 0.000 1.146 66 H CB -0.118 29.629 29.762 -0.024 0.000 1.607 66 H HN 0.240 nan 8.280 nan 0.000 0.566 67 I N 2.052 122.685 120.570 0.106 0.000 2.091 67 I HA -0.266 3.904 4.170 0.000 0.000 0.240 67 I C -0.347 175.844 176.117 0.124 0.000 1.046 67 I CA 1.727 63.090 61.300 0.105 0.000 1.306 67 I CB -1.042 37.002 38.000 0.074 0.000 1.018 67 I HN 0.252 nan 8.210 nan 0.000 0.404 68 P HA -0.239 nan 4.420 nan 0.000 0.217 68 P C 1.296 178.631 177.300 0.058 0.000 1.148 68 P CA 1.792 64.907 63.100 0.025 0.000 0.834 68 P CB -0.106 31.567 31.700 -0.044 0.000 0.783 69 K N -0.051 120.362 120.400 0.022 0.000 2.525 69 K HA 0.042 4.362 4.320 0.000 0.000 0.192 69 K C 1.632 178.214 176.600 -0.030 0.000 1.029 69 K CA 0.458 56.746 56.287 0.002 0.000 1.029 69 K CB -0.795 31.712 32.500 0.011 0.000 0.814 69 K HN -0.025 nan 8.250 nan 0.000 0.503 70 V N -0.153 119.748 119.914 -0.022 0.000 2.685 70 V HA -0.082 4.038 4.120 0.000 0.000 0.244 70 V C 1.271 177.278 176.094 -0.145 0.000 1.054 70 V CA 0.938 63.118 62.300 -0.199 0.000 1.076 70 V CB -0.467 31.196 31.823 -0.268 0.000 0.725 70 V HN 0.185 nan 8.190 nan 0.000 0.467 71 Y N 0.498 120.751 120.300 -0.078 0.000 2.373 71 Y HA -0.080 4.470 4.550 0.000 0.000 0.293 71 Y C 2.622 178.503 175.900 -0.031 0.000 1.129 71 Y CA 1.304 59.383 58.100 -0.036 0.000 1.226 71 Y CB -0.046 38.400 38.460 -0.023 0.000 1.000 71 Y HN 0.245 nan 8.280 nan 0.000 0.549 72 E N 0.561 120.815 120.200 0.090 0.000 2.107 72 E HA -0.148 4.202 4.350 0.000 0.000 0.191 72 E C 2.011 178.614 176.600 0.004 0.000 0.982 72 E CA 0.695 57.119 56.400 0.040 0.000 0.809 72 E CB -0.229 29.485 29.700 0.023 0.000 0.756 72 E HN 0.466 nan 8.360 nan 0.000 0.459 73 L N 0.381 121.586 121.223 -0.030 0.000 1.970 73 L HA -0.219 4.121 4.340 0.000 0.000 0.212 73 L C 2.761 179.620 176.870 -0.017 0.000 1.071 73 L CA 1.286 56.106 54.840 -0.034 0.000 0.751 73 L CB -0.587 41.422 42.059 -0.083 0.000 0.889 73 L HN 0.003 nan 8.230 nan 0.000 0.432 74 V N -0.052 119.837 119.914 -0.041 0.000 2.370 74 V HA -0.332 3.788 4.120 0.000 0.000 0.252 74 V C 2.487 178.576 176.094 -0.008 0.000 1.068 74 V CA 2.060 64.340 62.300 -0.033 0.000 1.061 74 V CB -0.603 31.157 31.823 -0.104 0.000 0.656 74 V HN 0.543 nan 8.190 nan 0.000 0.455 75 E N 2.153 122.355 120.200 0.004 0.000 2.000 75 E HA -0.253 4.097 4.350 0.000 0.000 0.199 75 E C 2.014 178.622 176.600 0.014 0.000 1.011 75 E CA 1.850 58.263 56.400 0.021 0.000 0.836 75 E CB -0.506 29.215 29.700 0.035 0.000 0.778 75 E HN 0.711 nan 8.360 nan 0.000 0.462 76 R N 0.013 120.520 120.500 0.012 0.000 2.849 76 R HA 0.346 4.686 4.340 0.000 0.000 0.238 76 R C 0.904 177.210 176.300 0.010 0.000 1.403 76 R CA 0.603 56.709 56.100 0.010 0.000 1.303 76 R CB 0.016 30.321 30.300 0.009 0.000 1.191 76 R HN 0.188 nan 8.270 nan 0.000 0.533 77 A N 1.055 123.881 122.820 0.011 0.000 2.070 77 A HA 0.121 4.441 4.320 0.000 0.000 0.202 77 A C 1.592 179.183 177.584 0.011 0.000 1.277 77 A CA -0.200 51.845 52.037 0.013 0.000 0.872 77 A CB 0.223 19.233 19.000 0.017 0.000 0.933 77 A HN 0.270 nan 8.150 nan 0.000 0.475 78 K N 0.298 120.703 120.400 0.010 0.000 2.281 78 K HA -0.096 4.224 4.320 0.000 0.000 0.203 78 K C 1.078 177.683 176.600 0.008 0.000 1.046 78 K CA 0.921 57.213 56.287 0.009 0.000 0.938 78 K CB -0.229 32.276 32.500 0.009 0.000 0.737 78 K HN 0.391 nan 8.250 nan 0.000 0.458 79 G N 1.565 110.370 108.800 0.009 0.000 3.458 79 G HA2 0.296 4.256 3.960 0.000 0.000 0.256 79 G HA3 0.296 4.256 3.960 0.000 0.000 0.256 79 G C -0.707 174.197 174.900 0.008 0.000 0.938 79 G CA -0.192 44.912 45.100 0.008 0.000 1.890 79 G HN 0.063 nan 8.290 nan 0.000 0.639 80 L N -0.129 121.099 121.223 0.007 0.000 2.565 80 L HA 0.395 4.735 4.340 0.000 0.000 0.261 80 L C -0.624 176.249 176.870 0.006 0.000 0.932 80 L CA -0.962 53.882 54.840 0.007 0.000 0.878 80 L CB 2.476 44.540 42.059 0.009 0.000 1.333 80 L HN 0.036 nan 8.230 nan 0.000 0.409 81 K N 6.487 126.890 120.400 0.004 0.000 2.315 81 K HA 0.462 4.782 4.320 0.000 0.000 0.291 81 K C -1.412 175.189 176.600 0.002 0.000 1.074 81 K CA -0.176 56.112 56.287 0.003 0.000 0.936 81 K CB 0.115 32.617 32.500 0.002 0.000 1.049 81 K HN 0.576 nan 8.250 nan 0.000 0.471 82 L N 1.893 123.116 121.223 0.001 0.000 2.676 82 L HA 0.444 4.784 4.340 0.000 0.000 0.262 82 L C -1.415 175.454 176.870 -0.003 0.000 0.932 82 L CA -0.724 54.116 54.840 -0.000 0.000 0.932 82 L CB 1.727 43.787 42.059 0.002 0.000 1.355 82 L HN 0.457 nan 8.230 nan 0.000 0.421 83 E N 2.507 122.704 120.200 -0.005 0.000 4.003 83 E HA 0.651 5.001 4.350 0.000 0.000 0.198 83 E C 0.142 176.737 176.600 -0.010 0.000 1.192 83 E CA 0.116 56.512 56.400 -0.007 0.000 0.769 83 E CB -0.407 29.290 29.700 -0.005 0.000 2.961 83 E HN 1.126 nan 8.360 nan 0.000 0.546 84 G N 1.508 110.302 108.800 -0.009 0.000 3.188 84 G HA2 -0.224 3.736 3.960 0.000 0.000 0.683 84 G HA3 -0.224 3.736 3.960 0.000 0.000 0.683 84 G C -0.095 174.797 174.900 -0.013 0.000 1.164 84 G CA 0.174 45.268 45.100 -0.010 0.000 1.059 84 G HN 0.274 nan 8.290 nan 0.000 0.570 85 L N 1.694 122.909 121.223 -0.013 0.000 3.461 85 L HA 0.160 4.500 4.340 0.000 0.000 0.246 85 L C 1.297 178.156 176.870 -0.019 0.000 1.454 85 L CA 0.758 55.589 54.840 -0.015 0.000 1.091 85 L CB -0.875 41.176 42.059 -0.013 0.000 1.512 85 L HN 0.649 nan 8.230 nan 0.000 0.444 86 S N -1.425 114.262 115.700 -0.021 0.000 2.457 86 S HA 0.315 4.785 4.470 0.000 0.000 0.216 86 S C -1.514 173.064 174.600 -0.036 0.000 1.392 86 S CA -1.225 56.959 58.200 -0.026 0.000 1.102 86 S CB 0.994 64.180 63.200 -0.022 0.000 1.114 86 S HN 0.137 nan 8.310 nan 0.000 0.484 87 P HA -0.153 nan 4.420 nan 0.000 0.216 87 P C 1.431 178.684 177.300 -0.078 0.000 1.153 87 P CA 1.001 64.066 63.100 -0.057 0.000 0.844 87 P CB 0.246 31.913 31.700 -0.055 0.000 0.787 88 K N 1.165 121.524 120.400 -0.069 0.000 1.991 88 K HA -0.137 4.183 4.320 0.000 0.000 0.207 88 K C 2.018 178.578 176.600 -0.067 0.000 1.045 88 K CA 1.574 57.814 56.287 -0.079 0.000 0.937 88 K CB -0.722 31.742 32.500 -0.060 0.000 0.720 88 K HN 0.031 nan 8.250 nan 0.000 0.438 89 E N 1.065 121.238 120.200 -0.045 0.000 2.136 89 E HA -0.224 4.126 4.350 0.000 0.000 0.202 89 E C 2.082 178.664 176.600 -0.030 0.000 1.019 89 E CA 1.733 58.114 56.400 -0.032 0.000 0.819 89 E CB -0.194 29.492 29.700 -0.023 0.000 0.739 89 E HN 0.281 nan 8.360 nan 0.000 0.458 90 I N 1.270 121.818 120.570 -0.036 0.000 2.076 90 I HA -0.302 3.868 4.170 0.000 0.000 0.237 90 I C 2.465 178.567 176.117 -0.025 0.000 1.059 90 I CA 1.518 62.803 61.300 -0.027 0.000 1.317 90 I CB -1.126 36.855 38.000 -0.033 0.000 1.037 90 I HN 0.131 nan 8.210 nan 0.000 0.398 91 K N 1.185 121.541 120.400 -0.074 0.000 2.032 91 K HA -0.331 3.989 4.320 0.000 0.000 0.218 91 K C 2.193 178.786 176.600 -0.013 0.000 1.054 91 K CA 2.729 58.955 56.287 -0.103 0.000 0.941 91 K CB -0.151 32.194 32.500 -0.259 0.000 0.720 91 K HN 0.044 nan 8.250 nan 0.000 0.449 92 K N 1.264 121.648 120.400 -0.027 0.000 1.988 92 K HA -0.217 4.103 4.320 0.000 0.000 0.221 92 K C 1.928 178.539 176.600 0.019 0.000 1.053 92 K CA 2.265 58.552 56.287 0.000 0.000 0.959 92 K CB -0.643 31.851 32.500 -0.011 0.000 0.728 92 K HN 0.182 nan 8.250 nan 0.000 0.447 93 E N 0.386 120.593 120.200 0.011 0.000 2.130 93 E HA -0.188 4.162 4.350 0.000 0.000 0.196 93 E C 1.425 178.046 176.600 0.034 0.000 0.998 93 E CA 0.947 57.358 56.400 0.018 0.000 0.806 93 E CB -0.287 29.419 29.700 0.010 0.000 0.738 93 E HN 0.427 nan 8.360 nan 0.000 0.459 94 L N 1.601 122.854 121.223 0.050 0.000 2.933 94 L HA -0.105 4.235 4.340 0.000 0.000 0.258 94 L C 0.074 177.007 176.870 0.105 0.000 1.253 94 L CA -0.062 54.828 54.840 0.085 0.000 1.096 94 L CB -0.336 41.803 42.059 0.134 0.000 1.432 94 L HN 0.118 nan 8.230 nan 0.000 0.418 95 L N -0.685 120.580 121.223 0.070 0.000 4.396 95 L HA -0.358 3.982 4.340 0.000 0.000 0.440 95 L C 0.475 177.402 176.870 0.095 0.000 1.113 95 L CA 2.089 56.968 54.840 0.064 0.000 0.975 95 L CB -2.433 39.654 42.059 0.046 0.000 1.852 95 L HN 0.617 nan 8.230 nan 0.000 1.048 96 K N 0.000 120.492 120.400 0.154 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