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 2jj4_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 2.365 122.769 120.400 0.007 0.000 2.435 2 K HA 0.529 4.850 4.320 0.003 0.000 0.251 2 K C -1.609 174.999 176.600 0.014 0.000 0.954 2 K CA -0.823 55.470 56.287 0.011 0.000 0.820 2 K CB 2.530 35.036 32.500 0.011 0.000 1.292 2 K HN 0.615 nan 8.250 nan 0.000 0.436 3 K N 3.242 123.653 120.400 0.020 0.000 2.389 3 K HA 0.371 4.693 4.320 0.003 0.000 0.261 3 K C -0.597 176.025 176.600 0.036 0.000 1.014 3 K CA -0.442 55.859 56.287 0.024 0.000 0.920 3 K CB 0.466 32.980 32.500 0.023 0.000 1.149 3 K HN 0.541 nan 8.250 nan 0.000 0.444 4 I N 3.703 124.291 120.570 0.030 0.000 2.416 4 I HA 0.108 4.280 4.170 0.003 0.000 0.288 4 I C 0.135 176.281 176.117 0.048 0.000 1.051 4 I CA -0.001 61.320 61.300 0.034 0.000 1.375 4 I CB 1.000 39.007 38.000 0.012 0.000 1.407 4 I HN 0.461 nan 8.210 nan 0.000 0.516 5 E N 5.670 125.921 120.200 0.086 0.000 2.165 5 E HA 0.604 4.956 4.350 0.003 0.000 0.266 5 E C -0.927 175.729 176.600 0.094 0.000 0.889 5 E CA -0.752 55.717 56.400 0.116 0.000 0.756 5 E CB 2.072 31.891 29.700 0.198 0.000 1.131 5 E HN 0.679 nan 8.360 nan 0.000 0.411 6 A N 4.944 127.792 122.820 0.047 0.000 2.267 6 A HA 0.399 4.720 4.320 0.003 0.000 0.315 6 A C -0.391 177.208 177.584 0.026 0.000 1.297 6 A CA -0.689 51.348 52.037 -0.001 0.000 0.865 6 A CB 0.387 19.369 19.000 -0.029 0.000 1.165 6 A HN 0.502 nan 8.150 nan 0.000 0.513 7 I N 4.945 125.538 120.570 0.038 0.000 2.308 7 I HA 0.258 4.430 4.170 0.003 0.000 0.293 7 I C 0.090 176.212 176.117 0.009 0.000 1.078 7 I CA 0.185 61.521 61.300 0.059 0.000 1.292 7 I CB -0.440 37.638 38.000 0.131 0.000 1.423 7 I HN 0.632 nan 8.210 nan 0.000 0.493 8 I N 2.057 122.626 120.570 -0.002 0.000 2.740 8 I HA 0.744 4.916 4.170 0.003 0.000 0.303 8 I C 0.584 176.681 176.117 -0.033 0.000 1.044 8 I CA -1.175 60.102 61.300 -0.039 0.000 1.064 8 I CB 1.481 39.435 38.000 -0.077 0.000 1.249 8 I HN 0.492 nan 8.210 nan 0.000 0.433 9 R N 3.800 124.261 120.500 -0.065 0.000 2.538 9 R HA 0.249 4.590 4.340 0.003 0.000 0.282 9 R C -2.139 174.105 176.300 -0.093 0.000 1.009 9 R CA -0.693 55.384 56.100 -0.038 0.000 1.063 9 R CB -1.591 28.683 30.300 -0.044 0.000 0.945 9 R HN 0.707 nan 8.270 nan 0.000 0.414 10 P HA -0.277 nan 4.420 nan 0.000 0.219 10 P C 1.294 178.619 177.300 0.042 0.000 1.161 10 P CA 2.084 65.221 63.100 0.062 0.000 0.909 10 P CB -0.228 31.554 31.700 0.138 0.000 0.793 11 F N -0.686 119.281 119.950 0.029 0.000 2.293 11 F HA -0.000 4.529 4.527 0.003 0.000 0.300 11 F C 1.638 177.448 175.800 0.017 0.000 1.086 11 F CA 1.137 59.148 58.000 0.018 0.000 1.375 11 F CB -1.118 37.888 39.000 0.010 0.000 1.045 11 F HN -0.281 nan 8.300 nan 0.000 0.516 12 K N 1.466 121.388 120.400 -0.798 0.000 2.283 12 K HA -0.088 4.233 4.320 0.003 0.000 0.202 12 K C 2.202 178.672 176.600 -0.216 0.000 1.048 12 K CA 1.028 56.949 56.287 -0.610 0.000 0.948 12 K CB -0.848 31.252 32.500 -0.667 0.000 0.742 12 K HN 0.502 nan 8.250 nan 0.000 0.458 13 L N 1.522 122.662 121.223 -0.139 0.000 2.082 13 L HA -0.345 3.997 4.340 0.003 0.000 0.223 13 L C 1.759 178.608 176.870 -0.035 0.000 1.086 13 L CA 2.021 56.823 54.840 -0.063 0.000 0.793 13 L CB -0.284 41.759 42.059 -0.026 0.000 0.896 13 L HN 0.129 nan 8.230 nan 0.000 0.441 14 D N -0.590 119.802 120.400 -0.013 0.000 2.097 14 D HA -0.237 4.404 4.640 0.003 0.000 0.195 14 D C 2.110 178.409 176.300 -0.002 0.000 0.989 14 D CA 1.501 55.504 54.000 0.005 0.000 0.827 14 D CB 0.004 40.822 40.800 0.029 0.000 0.966 14 D HN 0.470 nan 8.370 nan 0.000 0.456 15 E N -0.360 119.835 120.200 -0.009 0.000 2.110 15 E HA -0.145 4.206 4.350 0.003 0.000 0.193 15 E C 2.009 178.595 176.600 -0.023 0.000 0.988 15 E CA 0.810 57.205 56.400 -0.009 0.000 0.804 15 E CB 0.216 29.911 29.700 -0.008 0.000 0.745 15 E HN 0.083 nan 8.360 nan 0.000 0.458 16 V N 1.231 121.120 119.914 -0.043 0.000 2.270 16 V HA -0.237 3.885 4.120 0.003 0.000 0.245 16 V C 2.464 178.544 176.094 -0.024 0.000 1.043 16 V CA 1.962 64.238 62.300 -0.039 0.000 1.014 16 V CB -0.588 31.202 31.823 -0.054 0.000 0.645 16 V HN 0.245 nan 8.190 nan 0.000 0.447 17 K N 0.320 120.708 120.400 -0.019 0.000 2.001 17 K HA -0.267 4.054 4.320 0.003 0.000 0.214 17 K C 2.289 178.885 176.600 -0.006 0.000 1.050 17 K CA 2.661 58.941 56.287 -0.010 0.000 0.934 17 K CB -0.576 31.920 32.500 -0.006 0.000 0.718 17 K HN 0.408 nan 8.250 nan 0.000 0.443 18 I N 0.805 121.373 120.570 -0.004 0.000 2.151 18 I HA -0.244 3.927 4.170 0.003 0.000 0.243 18 I C 2.558 178.673 176.117 -0.002 0.000 1.080 18 I CA 2.548 63.848 61.300 -0.000 0.000 1.339 18 I CB -2.006 35.996 38.000 0.004 0.000 1.039 18 I HN 0.487 nan 8.210 nan 0.000 0.409 19 A N -0.492 122.325 122.820 -0.006 0.000 1.940 19 A HA -0.035 4.287 4.320 0.003 0.000 0.219 19 A C 2.250 179.830 177.584 -0.007 0.000 1.176 19 A CA 1.942 53.975 52.037 -0.007 0.000 0.631 19 A CB -0.636 18.358 19.000 -0.011 0.000 0.814 19 A HN 0.660 nan 8.150 nan 0.000 0.446 20 L N -0.742 120.476 121.223 -0.008 0.000 2.095 20 L HA -0.054 4.287 4.340 0.003 0.000 0.204 20 L C 2.539 179.407 176.870 -0.004 0.000 1.080 20 L CA 1.203 56.039 54.840 -0.007 0.000 0.759 20 L CB -0.626 41.428 42.059 -0.008 0.000 0.914 20 L HN 0.197 nan 8.230 nan 0.000 0.439 21 V N -0.001 119.911 119.914 -0.003 0.000 2.427 21 V HA -0.241 3.880 4.120 0.003 0.000 0.248 21 V C 2.242 178.336 176.094 -0.001 0.000 1.051 21 V CA 1.477 63.776 62.300 -0.001 0.000 1.048 21 V CB -0.710 31.113 31.823 -0.000 0.000 0.666 21 V HN 0.484 nan 8.190 nan 0.000 0.456 22 N N 1.059 119.759 118.700 -0.001 0.000 2.166 22 N HA -0.094 4.647 4.740 0.003 0.000 0.186 22 N C 1.783 177.293 175.510 -0.001 0.000 1.019 22 N CA 1.643 54.692 53.050 -0.001 0.000 0.856 22 N CB -0.451 38.036 38.487 -0.000 0.000 0.993 22 N HN 0.502 nan 8.380 nan 0.000 0.426 23 A N 0.251 123.069 122.820 -0.003 0.000 2.209 23 A HA 0.312 4.634 4.320 0.003 0.000 0.212 23 A C 1.134 178.717 177.584 -0.002 0.000 1.158 23 A CA 0.817 52.852 52.037 -0.003 0.000 0.742 23 A CB -0.565 18.432 19.000 -0.005 0.000 0.790 23 A HN 0.350 nan 8.150 nan 0.000 0.472 24 G N -0.378 108.421 108.800 -0.002 0.000 2.470 24 G HA2 -0.125 3.837 3.960 0.003 0.000 0.286 24 G HA3 -0.125 3.837 3.960 0.003 0.000 0.286 24 G C -0.432 174.468 174.900 -0.001 0.000 1.115 24 G CA 0.035 45.134 45.100 -0.001 0.000 1.122 24 G HN 0.283 nan 8.290 nan 0.000 0.522 25 I N 0.285 120.854 120.570 -0.001 0.000 2.441 25 I HA 0.376 4.548 4.170 0.003 0.000 0.295 25 I C 1.372 177.489 176.117 -0.000 0.000 0.994 25 I CA -0.730 60.569 61.300 -0.001 0.000 1.144 25 I CB 1.441 39.440 38.000 -0.002 0.000 1.314 25 I HN 0.015 nan 8.210 nan 0.000 0.445 26 V N 4.699 124.613 119.914 0.000 0.000 2.403 26 V HA 0.156 4.277 4.120 0.003 0.000 0.239 26 V C 1.242 177.337 176.094 0.001 0.000 1.041 26 V CA 0.849 63.150 62.300 0.001 0.000 1.051 26 V CB 0.041 31.865 31.823 0.001 0.000 0.704 26 V HN 0.853 nan 8.190 nan 0.000 0.472 27 G N 0.421 109.222 108.800 0.001 0.000 2.355 27 G HA2 0.539 4.501 3.960 0.003 0.000 0.276 27 G HA3 0.539 4.501 3.960 0.003 0.000 0.276 27 G C -0.779 174.122 174.900 0.002 0.000 1.198 27 G CA 0.008 45.109 45.100 0.002 0.000 0.876 27 G HN 0.179 nan 8.290 nan 0.000 0.478 28 M N 2.361 121.962 119.600 0.002 0.000 2.365 28 M HA 0.438 4.920 4.480 0.003 0.000 0.288 28 M C -0.841 175.461 176.300 0.004 0.000 1.152 28 M CA -0.605 54.696 55.300 0.003 0.000 0.948 28 M CB 2.612 35.213 32.600 0.001 0.000 1.729 28 M HN 0.683 nan 8.290 nan 0.000 0.487 29 T N 1.995 116.552 114.554 0.005 0.000 2.916 29 T HA 0.790 5.142 4.350 0.003 0.000 0.298 29 T C -0.982 173.722 174.700 0.007 0.000 1.031 29 T CA -0.662 61.441 62.100 0.005 0.000 0.993 29 T CB 1.492 70.363 68.868 0.005 0.000 1.045 29 T HN 0.673 nan 8.240 nan 0.000 0.454 30 V N 0.888 120.806 119.914 0.007 0.000 2.628 30 V HA 0.986 5.108 4.120 0.003 0.000 0.306 30 V C -0.197 175.903 176.094 0.009 0.000 1.045 30 V CA -0.781 61.524 62.300 0.008 0.000 0.905 30 V CB 1.331 33.159 31.823 0.008 0.000 0.997 30 V HN 1.314 nan 8.190 nan 0.000 0.436 31 S N 1.708 117.415 115.700 0.011 0.000 2.569 31 S HA 0.650 5.121 4.470 0.003 0.000 0.280 31 S C -0.889 173.719 174.600 0.013 0.000 1.111 31 S CA -0.927 57.278 58.200 0.009 0.000 0.887 31 S CB 1.774 64.977 63.200 0.005 0.000 1.095 31 S HN 0.844 nan 8.310 nan 0.000 0.476 32 E N 0.896 121.102 120.200 0.010 0.000 2.229 32 E HA 0.583 4.934 4.350 0.003 0.000 0.283 32 E C -1.056 175.549 176.600 0.007 0.000 1.030 32 E CA -0.605 55.804 56.400 0.015 0.000 0.836 32 E CB 1.425 31.135 29.700 0.016 0.000 1.068 32 E HN 0.410 nan 8.360 nan 0.000 0.401 33 V N 3.538 123.462 119.914 0.017 0.000 2.925 33 V HA 0.381 4.503 4.120 0.003 0.000 0.311 33 V C -0.359 175.749 176.094 0.024 0.000 1.104 33 V CA -0.888 61.419 62.300 0.011 0.000 0.954 33 V CB 2.295 34.136 31.823 0.030 0.000 1.022 33 V HN 0.617 nan 8.190 nan 0.000 0.427 34 R N 1.231 121.731 120.500 0.001 0.000 2.474 34 R HA 0.781 5.122 4.340 0.003 0.000 0.295 34 R C 0.062 176.502 176.300 0.234 0.000 0.980 34 R CA -0.204 55.931 56.100 0.058 0.000 0.934 34 R CB 1.965 32.247 30.300 -0.030 0.000 1.101 34 R HN 0.966 nan 8.270 nan 0.000 0.469 35 G N 1.348 110.350 108.800 0.337 0.000 2.727 35 G HA2 0.696 4.657 3.960 0.003 0.000 0.289 35 G HA3 0.696 4.657 3.960 0.003 0.000 0.289 35 G C -1.673 173.455 174.900 0.379 0.000 1.418 35 G CA -0.608 44.747 45.100 0.426 0.000 0.818 35 G HN 0.497 nan 8.290 nan 0.000 0.486 36 F N -1.629 118.320 119.950 -0.002 0.000 2.656 36 F HA 0.626 5.155 4.527 0.004 0.000 0.326 36 F C -0.346 175.423 175.800 -0.052 0.000 1.109 36 F CA -0.773 57.166 58.000 -0.101 0.000 1.086 36 F CB 1.252 40.085 39.000 -0.278 0.000 1.324 36 F HN 0.971 nan 8.300 nan 0.000 0.511 37 G N 4.432 113.127 108.800 -0.175 0.000 4.849 37 G HA2 0.358 4.319 3.960 0.003 0.000 0.247 37 G HA3 0.358 4.319 3.960 0.003 0.000 0.247 37 G C -0.737 174.105 174.900 -0.097 0.000 1.128 37 G CA -0.805 44.159 45.100 -0.227 0.000 0.864 37 G HN 0.628 nan 8.290 nan 0.000 0.567 38 R N -0.233 120.244 120.500 -0.038 0.000 2.532 38 R HA 0.701 5.042 4.340 0.003 0.000 0.272 38 R C 0.143 176.459 176.300 0.026 0.000 1.032 38 R CA -0.486 55.641 56.100 0.046 0.000 1.089 38 R CB 0.692 31.071 30.300 0.130 0.000 1.098 38 R HN 0.356 nan 8.270 nan 0.000 0.526 39 Q N 2.378 122.196 119.800 0.030 0.000 2.274 39 Q HA 0.206 4.547 4.340 0.003 0.000 0.256 39 Q C -0.341 175.678 176.000 0.030 0.000 0.927 39 Q CA -0.407 55.409 55.803 0.022 0.000 0.939 39 Q CB 0.703 29.451 28.738 0.016 0.000 1.201 39 Q HN 0.362 nan 8.270 nan 0.000 0.426 40 K N 0.973 121.388 120.400 0.026 0.000 2.174 40 K HA 0.512 4.833 4.320 0.003 0.000 0.275 40 K C 0.304 176.915 176.600 0.019 0.000 1.015 40 K CA -0.189 56.115 56.287 0.027 0.000 0.933 40 K CB 1.739 34.255 32.500 0.027 0.000 1.025 40 K HN 0.814 nan 8.250 nan 0.000 0.463 41 G N 2.788 111.599 108.800 0.018 0.000 4.403 41 G HA2 0.146 4.108 3.960 0.003 0.000 0.297 41 G HA3 0.146 4.108 3.960 0.003 0.000 0.297 41 G C -0.240 174.673 174.900 0.023 0.000 1.325 41 G CA -0.139 44.974 45.100 0.021 0.000 1.378 41 G HN 0.333 nan 8.290 nan 0.000 0.595 42 Q N 0.263 120.080 119.800 0.029 0.000 2.359 42 Q HA 0.697 5.039 4.340 0.003 0.000 0.275 42 Q C 0.342 176.369 176.000 0.045 0.000 1.082 42 Q CA -0.474 55.348 55.803 0.032 0.000 0.849 42 Q CB 2.001 30.756 28.738 0.029 0.000 1.377 42 Q HN 0.369 nan 8.270 nan 0.000 0.452 43 T N -2.658 111.923 114.554 0.046 0.000 2.940 43 T HA 0.646 4.998 4.350 0.003 0.000 0.288 43 T C -0.584 174.166 174.700 0.083 0.000 1.033 43 T CA -0.921 61.217 62.100 0.062 0.000 1.033 43 T CB 1.543 70.434 68.868 0.038 0.000 1.079 43 T HN 0.497 nan 8.240 nan 0.000 0.496 44 E N 0.737 121.012 120.200 0.124 0.000 2.179 44 E HA 0.342 4.693 4.350 0.003 0.000 0.275 44 E C -0.542 176.185 176.600 0.211 0.000 0.945 44 E CA -0.919 55.574 56.400 0.155 0.000 0.792 44 E CB 1.046 30.846 29.700 0.168 0.000 1.125 44 E HN 0.501 nan 8.360 nan 0.000 0.397 45 R N 3.172 123.787 120.500 0.191 0.000 2.349 45 R HA 0.297 4.638 4.340 0.003 0.000 0.299 45 R C -1.139 175.359 176.300 0.331 0.000 1.027 45 R CA -0.543 55.681 56.100 0.206 0.000 0.958 45 R CB 1.045 31.412 30.300 0.112 0.000 1.047 45 R HN 0.506 nan 8.270 nan 0.000 0.468 46 Y N 1.659 122.109 120.300 0.249 0.000 2.401 46 Y HA 0.158 4.709 4.550 0.002 0.000 0.330 46 Y C -0.355 175.697 175.900 0.254 0.000 1.071 46 Y CA -0.780 57.477 58.100 0.262 0.000 1.049 46 Y CB 1.228 39.858 38.460 0.283 0.000 1.239 46 Y HN 0.637 nan 8.280 nan 0.000 0.437 47 R N 4.652 124.967 120.500 -0.308 0.000 3.109 47 R HA -0.259 4.083 4.340 0.003 0.000 0.241 47 R C 1.048 177.342 176.300 -0.010 0.000 0.882 47 R CA 1.382 57.360 56.100 -0.203 0.000 0.604 47 R CB -1.737 28.399 30.300 -0.273 0.000 1.040 47 R HN 1.503 nan 8.270 nan 0.000 0.480 48 G N -1.239 107.562 108.800 0.001 0.000 2.284 48 G HA2 -0.368 3.593 3.960 0.003 0.000 0.261 48 G HA3 -0.368 3.593 3.960 0.003 0.000 0.261 48 G C 0.131 175.028 174.900 -0.005 0.000 0.997 48 G CA 0.542 45.643 45.100 0.002 0.000 0.621 48 G HN 0.500 nan 8.290 nan 0.000 0.534 49 S N 0.679 116.386 115.700 0.011 0.000 2.565 49 S HA 0.569 5.040 4.470 0.003 0.000 0.290 49 S C -0.178 174.241 174.600 -0.302 0.000 1.150 49 S CA -0.662 57.430 58.200 -0.180 0.000 1.058 49 S CB 1.930 64.954 63.200 -0.293 0.000 1.032 49 S HN 0.416 nan 8.310 nan 0.000 0.510 50 E N 1.182 121.164 120.200 -0.364 0.000 2.259 50 E HA 0.316 4.667 4.350 0.003 0.000 0.281 50 E C -1.378 174.941 176.600 -0.469 0.000 1.027 50 E CA -0.075 56.168 56.400 -0.261 0.000 0.838 50 E CB 0.747 30.368 29.700 -0.132 0.000 1.066 50 E HN 0.528 nan 8.360 nan 0.000 0.401 51 Y N 0.149 120.469 120.300 0.033 0.000 2.462 51 Y HA 0.147 4.697 4.550 0.000 0.000 0.346 51 Y C 1.297 177.187 175.900 -0.016 0.000 0.976 51 Y CA -0.604 57.493 58.100 -0.004 0.000 1.044 51 Y CB 2.046 40.492 38.460 -0.022 0.000 1.230 51 Y HN 0.589 nan 8.280 nan 0.000 0.455 52 T N -2.505 112.115 114.554 0.110 0.000 3.082 52 T HA 0.007 4.359 4.350 0.003 0.000 0.235 52 T C 1.008 175.698 174.700 -0.018 0.000 0.991 52 T CA 0.967 63.093 62.100 0.044 0.000 1.220 52 T CB -0.343 68.533 68.868 0.012 0.000 0.909 52 T HN 0.450 nan 8.240 nan 0.000 0.424 53 V N 1.587 121.401 119.914 -0.167 0.000 3.548 53 V HA 0.275 4.397 4.120 0.003 0.000 0.279 53 V C 0.132 175.640 176.094 -0.976 0.000 1.446 53 V CA -0.280 61.721 62.300 -0.498 0.000 1.023 53 V CB 0.242 31.877 31.823 -0.313 0.000 0.820 53 V HN 0.618 nan 8.190 nan 0.000 0.438 54 E N 0.252 120.129 120.200 -0.539 0.000 2.390 54 E HA 0.098 4.450 4.350 0.003 0.000 0.261 54 E C -0.870 175.376 176.600 -0.592 0.000 1.076 54 E CA -0.494 55.605 56.400 -0.502 0.000 0.905 54 E CB 0.558 30.125 29.700 -0.221 0.000 0.984 54 E HN 0.310 nan 8.360 nan 0.000 0.427 55 F N 0.632 120.368 119.950 -0.356 0.000 2.484 55 F HA 0.197 4.724 4.527 0.001 0.000 0.360 55 F C 0.481 176.065 175.800 -0.360 0.000 1.101 55 F CA -0.177 57.682 58.000 -0.234 0.000 1.251 55 F CB 0.492 39.412 39.000 -0.134 0.000 1.132 55 F HN 0.122 nan 8.300 nan 0.000 0.570 56 L N 2.183 123.313 121.223 -0.154 0.000 2.341 56 L HA 0.425 4.767 4.340 0.003 0.000 0.267 56 L C -0.468 176.263 176.870 -0.230 0.000 1.009 56 L CA -1.466 53.074 54.840 -0.501 0.000 0.819 56 L CB 1.629 43.304 42.059 -0.641 0.000 1.323 56 L HN 0.398 nan 8.230 nan 0.000 0.425 57 Q N 2.317 121.965 119.800 -0.254 0.000 2.289 57 Q HA 0.233 4.574 4.340 0.003 0.000 0.273 57 Q C -0.965 175.114 176.000 0.131 0.000 1.029 57 Q CA 0.722 56.552 55.803 0.046 0.000 0.896 57 Q CB 0.600 29.452 28.738 0.190 0.000 1.182 57 Q HN 0.341 nan 8.270 nan 0.000 0.385 58 K N 2.838 123.295 120.400 0.095 0.000 2.175 58 K HA 0.571 4.892 4.320 0.003 0.000 0.257 58 K C -1.098 175.541 176.600 0.066 0.000 1.026 58 K CA -0.976 55.366 56.287 0.092 0.000 0.866 58 K CB 1.079 33.631 32.500 0.087 0.000 1.474 58 K HN 0.470 nan 8.250 nan 0.000 0.442 59 L N 1.641 122.893 121.223 0.048 0.000 2.441 59 L HA 0.328 4.670 4.340 0.003 0.000 0.270 59 L C -0.832 176.057 176.870 0.032 0.000 0.973 59 L CA -0.679 54.181 54.840 0.033 0.000 0.842 59 L CB 2.116 44.186 42.059 0.018 0.000 1.239 59 L HN 0.501 nan 8.230 nan 0.000 0.406 60 K N 3.773 124.195 120.400 0.037 0.000 2.297 60 K HA 0.493 4.814 4.320 0.003 0.000 0.286 60 K C -1.191 175.426 176.600 0.029 0.000 1.053 60 K CA -0.308 56.005 56.287 0.044 0.000 0.940 60 K CB 0.934 33.461 32.500 0.045 0.000 1.019 60 K HN 0.369 nan 8.250 nan 0.000 0.475 61 L N 4.192 125.433 121.223 0.029 0.000 2.372 61 L HA 0.394 4.736 4.340 0.003 0.000 0.274 61 L C -1.435 175.448 176.870 0.022 0.000 0.988 61 L CA -0.042 54.807 54.840 0.016 0.000 0.833 61 L CB 1.571 43.631 42.059 0.002 0.000 1.236 61 L HN 0.776 nan 8.230 nan 0.000 0.410 62 E N 5.671 125.882 120.200 0.018 0.000 2.155 62 E HA 0.722 5.074 4.350 0.003 0.000 0.264 62 E C -0.699 175.909 176.600 0.013 0.000 0.886 62 E CA -0.358 56.054 56.400 0.020 0.000 0.752 62 E CB 2.102 31.813 29.700 0.019 0.000 1.133 62 E HN 0.616 nan 8.360 nan 0.000 0.414 63 I N 1.492 122.070 120.570 0.013 0.000 2.608 63 I HA 0.524 4.695 4.170 0.003 0.000 0.295 63 I C -0.388 175.735 176.117 0.010 0.000 1.049 63 I CA -0.859 60.446 61.300 0.008 0.000 1.063 63 I CB 1.927 39.930 38.000 0.004 0.000 1.248 63 I HN 0.286 nan 8.210 nan 0.000 0.424 64 V N 5.229 125.147 119.914 0.007 0.000 2.398 64 V HA 0.740 4.862 4.120 0.003 0.000 0.286 64 V C -0.070 176.027 176.094 0.005 0.000 1.026 64 V CA -0.715 61.590 62.300 0.007 0.000 0.868 64 V CB 1.109 32.936 31.823 0.006 0.000 0.982 64 V HN 0.798 nan 8.190 nan 0.000 0.443 65 V N 3.655 123.572 119.914 0.005 0.000 2.789 65 V HA 0.442 4.564 4.120 0.003 0.000 0.311 65 V C -0.193 175.903 176.094 0.003 0.000 1.073 65 V CA -0.849 61.453 62.300 0.003 0.000 0.921 65 V CB 2.446 34.271 31.823 0.002 0.000 1.009 65 V HN 0.832 nan 8.190 nan 0.000 0.426 66 E N 2.337 122.538 120.200 0.002 0.000 2.414 66 E HA 0.012 4.364 4.350 0.003 0.000 0.263 66 E C 0.478 177.079 176.600 0.001 0.000 1.000 66 E CA 0.211 56.612 56.400 0.002 0.000 0.914 66 E CB 0.857 30.558 29.700 0.001 0.000 0.948 66 E HN 0.677 nan 8.360 nan 0.000 0.444 67 D N 2.582 122.983 120.400 0.002 0.000 2.191 67 D HA -0.236 4.406 4.640 0.003 0.000 0.195 67 D C 1.550 177.850 176.300 0.001 0.000 1.003 67 D CA 2.046 56.047 54.000 0.002 0.000 0.867 67 D CB 0.046 40.847 40.800 0.002 0.000 0.926 67 D HN 0.560 nan 8.370 nan 0.000 0.450 68 A N 0.200 123.020 122.820 0.000 0.000 2.014 68 A HA -0.181 4.141 4.320 0.003 0.000 0.218 68 A C 2.011 179.594 177.584 -0.002 0.000 1.163 68 A CA 1.100 53.137 52.037 -0.001 0.000 0.652 68 A CB -0.379 18.621 19.000 -0.001 0.000 0.808 68 A HN 0.212 nan 8.150 nan 0.000 0.449 69 Q N -0.476 119.323 119.800 -0.001 0.000 2.172 69 Q HA -0.047 4.294 4.340 0.003 0.000 0.200 69 Q C 1.960 177.958 176.000 -0.004 0.000 0.964 69 Q CA 1.081 56.883 55.803 -0.003 0.000 0.855 69 Q CB -0.365 28.372 28.738 -0.002 0.000 0.918 69 Q HN 0.444 nan 8.270 nan 0.000 0.444 70 V N 1.860 121.772 119.914 -0.003 0.000 2.236 70 V HA -0.387 3.735 4.120 0.003 0.000 0.255 70 V C 1.581 177.670 176.094 -0.008 0.000 1.068 70 V CA 2.340 64.638 62.300 -0.004 0.000 1.044 70 V CB -0.631 31.191 31.823 -0.001 0.000 0.653 70 V HN 0.385 nan 8.190 nan 0.000 0.448 71 D N 0.111 120.506 120.400 -0.007 0.000 2.103 71 D HA -0.154 4.488 4.640 0.003 0.000 0.190 71 D C 2.333 178.626 176.300 -0.011 0.000 0.997 71 D CA 2.334 56.328 54.000 -0.010 0.000 0.833 71 D CB -0.543 40.252 40.800 -0.007 0.000 0.961 71 D HN 0.679 nan 8.370 nan 0.000 0.447 72 T N -1.992 112.556 114.554 -0.009 0.000 3.067 72 T HA 0.037 4.389 4.350 0.003 0.000 0.261 72 T C 1.999 176.692 174.700 -0.011 0.000 1.110 72 T CA 0.259 62.354 62.100 -0.010 0.000 1.113 72 T CB -0.219 68.645 68.868 -0.007 0.000 0.917 72 T HN -0.052 nan 8.240 nan 0.000 0.499 73 V N 1.210 121.117 119.914 -0.011 0.000 2.488 73 V HA 0.035 4.157 4.120 0.003 0.000 0.246 73 V C 2.547 178.631 176.094 -0.018 0.000 1.046 73 V CA 1.017 63.310 62.300 -0.012 0.000 1.053 73 V CB -0.535 31.282 31.823 -0.009 0.000 0.679 73 V HN 0.466 nan 8.190 nan 0.000 0.458 74 I N 0.201 120.758 120.570 -0.021 0.000 2.179 74 I HA -0.238 3.934 4.170 0.003 0.000 0.242 74 I C 2.333 178.433 176.117 -0.030 0.000 1.088 74 I CA 1.584 62.866 61.300 -0.030 0.000 1.357 74 I CB -0.515 37.464 38.000 -0.034 0.000 1.051 74 I HN 0.305 nan 8.210 nan 0.000 0.409 75 D N 1.385 121.771 120.400 -0.023 0.000 2.133 75 D HA -0.234 4.408 4.640 0.003 0.000 0.195 75 D C 2.388 178.676 176.300 -0.020 0.000 0.997 75 D CA 2.170 56.158 54.000 -0.020 0.000 0.840 75 D CB -0.262 40.529 40.800 -0.015 0.000 0.947 75 D HN 0.381 nan 8.370 nan 0.000 0.452 76 K N 0.813 121.203 120.400 -0.018 0.000 2.057 76 K HA -0.069 4.253 4.320 0.003 0.000 0.206 76 K C 2.277 178.863 176.600 -0.022 0.000 1.050 76 K CA 1.052 57.329 56.287 -0.017 0.000 0.935 76 K CB -1.004 31.488 32.500 -0.014 0.000 0.715 76 K HN 0.197 nan 8.250 nan 0.000 0.439 77 I N 0.511 121.065 120.570 -0.028 0.000 2.113 77 I HA -0.247 3.924 4.170 0.003 0.000 0.238 77 I C 2.413 178.505 176.117 -0.041 0.000 1.070 77 I CA 1.223 62.502 61.300 -0.036 0.000 1.332 77 I CB -0.351 37.625 38.000 -0.041 0.000 1.044 77 I HN 0.129 nan 8.210 nan 0.000 0.402 78 V N 1.283 121.172 119.914 -0.042 0.000 2.282 78 V HA -0.372 3.749 4.120 0.003 0.000 0.249 78 V C 2.748 178.823 176.094 -0.032 0.000 1.057 78 V CA 2.158 64.433 62.300 -0.042 0.000 1.032 78 V CB -1.254 30.544 31.823 -0.041 0.000 0.645 78 V HN 0.545 nan 8.190 nan 0.000 0.447 79 A N 0.015 122.820 122.820 -0.024 0.000 1.873 79 A HA -0.217 4.105 4.320 0.003 0.000 0.218 79 A C 2.414 179.989 177.584 -0.015 0.000 1.193 79 A CA 2.641 54.669 52.037 -0.015 0.000 0.629 79 A CB -0.922 18.071 19.000 -0.011 0.000 0.826 79 A HN 0.637 nan 8.150 nan 0.000 0.447 80 A N -0.932 121.874 122.820 -0.023 0.000 1.929 80 A HA 0.322 4.643 4.320 0.003 0.000 0.216 80 A C 2.248 179.802 177.584 -0.049 0.000 1.176 80 A CA 1.780 53.801 52.037 -0.027 0.000 0.628 80 A CB -0.627 18.355 19.000 -0.030 0.000 0.816 80 A HN 1.144 nan 8.150 nan 0.000 0.444 81 A N -1.370 121.413 122.820 -0.063 0.000 2.308 81 A HA 0.499 4.820 4.320 0.003 0.000 0.217 81 A C 1.370 178.905 177.584 -0.080 0.000 1.216 81 A CA 0.740 52.717 52.037 -0.100 0.000 0.864 81 A CB -0.527 18.414 19.000 -0.097 0.000 0.902 81 A HN 0.628 nan 8.150 nan 0.000 0.499 82 R N 0.016 120.494 120.500 -0.037 0.000 2.404 82 R HA 0.521 4.863 4.340 0.003 0.000 0.291 82 R C 0.809 177.127 176.300 0.030 0.000 1.025 82 R CA 0.313 56.408 56.100 -0.009 0.000 0.991 82 R CB -0.376 29.920 30.300 -0.006 0.000 1.053 82 R HN 0.679 nan 8.270 nan 0.000 0.479 83 T N -2.501 112.085 114.554 0.054 0.000 2.959 83 T HA 0.324 4.676 4.350 0.003 0.000 0.254 83 T C 1.635 176.372 174.700 0.061 0.000 1.003 83 T CA 1.234 63.388 62.100 0.090 0.000 0.950 83 T CB 0.444 69.403 68.868 0.151 0.000 1.090 83 T HN 2.080 nan 8.240 nan 0.000 0.503 84 G N 1.229 110.055 108.800 0.043 0.000 2.179 84 G HA2 -0.209 3.753 3.960 0.003 0.000 0.260 84 G HA3 -0.209 3.753 3.960 0.003 0.000 0.260 84 G C -0.124 174.798 174.900 0.038 0.000 0.977 84 G CA 0.191 45.310 45.100 0.032 0.000 0.641 84 G HN 0.600 nan 8.290 nan 0.000 0.533 85 E N 0.002 120.234 120.200 0.053 0.000 2.277 85 E HA 0.487 4.838 4.350 0.003 0.000 0.274 85 E C 1.064 177.701 176.600 0.062 0.000 1.022 85 E CA -0.917 55.518 56.400 0.059 0.000 0.853 85 E CB 0.923 30.666 29.700 0.073 0.000 1.086 85 E HN 0.378 nan 8.360 nan 0.000 0.397 86 I N 1.238 121.844 120.570 0.060 0.000 2.919 86 I HA -0.075 4.096 4.170 0.003 0.000 0.299 86 I C 1.297 177.463 176.117 0.082 0.000 1.221 86 I CA 1.362 62.699 61.300 0.063 0.000 1.424 86 I CB -0.382 37.656 38.000 0.065 0.000 1.358 86 I HN 0.763 nan 8.210 nan 0.000 0.551 87 G N 3.900 112.741 108.800 0.069 0.000 2.167 87 G HA2 -0.195 3.767 3.960 0.003 0.000 0.194 87 G HA3 -0.195 3.767 3.960 0.003 0.000 0.194 87 G C 0.306 175.248 174.900 0.070 0.000 1.027 87 G CA -0.128 45.019 45.100 0.079 0.000 0.717 87 G HN 0.663 nan 8.290 nan 0.000 0.501 88 D N 0.211 120.636 120.400 0.042 0.000 2.269 88 D HA 0.397 5.039 4.640 0.003 0.000 0.208 88 D C 1.776 178.072 176.300 -0.007 0.000 0.963 88 D CA 2.506 56.517 54.000 0.019 0.000 0.864 88 D CB 0.130 40.933 40.800 0.005 0.000 0.936 88 D HN 1.716 nan 8.370 nan 0.000 0.505 89 G N -1.534 107.260 108.800 -0.010 0.000 2.384 89 G HA2 0.376 4.337 3.960 0.003 0.000 0.668 89 G HA3 0.376 4.337 3.960 0.003 0.000 0.668 89 G C -0.933 173.912 174.900 -0.091 0.000 1.280 89 G CA -0.312 44.771 45.100 -0.028 0.000 0.992 89 G HN 0.389 nan 8.290 nan 0.000 0.512 90 K N -0.839 119.467 120.400 -0.157 0.000 2.464 90 K HA 0.857 5.178 4.320 0.003 0.000 0.253 90 K C -0.387 175.838 176.600 -0.625 0.000 0.933 90 K CA -0.336 55.724 56.287 -0.378 0.000 0.801 90 K CB 1.618 33.860 32.500 -0.429 0.000 1.271 90 K HN 1.148 nan 8.250 nan 0.000 0.430 91 I N 2.031 122.230 120.570 -0.618 0.000 2.392 91 I HA 0.622 4.794 4.170 0.003 0.000 0.295 91 I C -0.784 174.911 176.117 -0.704 0.000 0.985 91 I CA -0.939 60.061 61.300 -0.500 0.000 1.221 91 I CB 1.111 38.973 38.000 -0.230 0.000 1.366 91 I HN 0.628 nan 8.210 nan 0.000 0.467 92 F N 4.719 124.661 119.950 -0.014 0.000 2.507 92 F HA 0.547 5.075 4.527 0.002 0.000 0.325 92 F C -0.280 175.514 175.800 -0.011 0.000 1.116 92 F CA -1.008 56.984 58.000 -0.013 0.000 0.930 92 F CB 1.816 40.808 39.000 -0.013 0.000 1.146 92 F HN -0.016 nan 8.300 nan 0.000 0.447 93 V N 2.420 122.427 119.914 0.156 0.000 2.417 93 V HA 0.688 4.810 4.120 0.003 0.000 0.291 93 V C -0.389 175.751 176.094 0.076 0.000 1.024 93 V CA -0.563 61.788 62.300 0.084 0.000 0.861 93 V CB 1.581 33.429 31.823 0.042 0.000 0.985 93 V HN 0.846 nan 8.190 nan 0.000 0.436 94 S N 5.827 121.560 115.700 0.055 0.000 2.599 94 S HA 0.778 5.250 4.470 0.003 0.000 0.287 94 S C -3.171 171.442 174.600 0.022 0.000 1.105 94 S CA -1.695 56.526 58.200 0.035 0.000 0.899 94 S CB 2.821 66.037 63.200 0.027 0.000 1.100 94 S HN 0.490 nan 8.310 nan 0.000 0.482 95 P HA 0.393 nan 4.420 nan 0.000 0.275 95 P C -1.055 176.250 177.300 0.007 0.000 1.228 95 P CA -0.433 62.673 63.100 0.010 0.000 0.786 95 P CB 0.899 32.603 31.700 0.007 0.000 0.927 96 V N 3.012 122.929 119.914 0.006 0.000 2.531 96 V HA 0.164 4.285 4.120 0.003 0.000 0.301 96 V C 0.608 176.704 176.094 0.003 0.000 1.034 96 V CA -0.257 62.045 62.300 0.004 0.000 0.865 96 V CB 1.729 33.555 31.823 0.005 0.000 0.995 96 V HN 0.430 nan 8.190 nan 0.000 0.424 97 D N 1.799 122.200 120.400 0.002 0.000 2.162 97 D HA 0.071 4.713 4.640 0.003 0.000 0.205 97 D C 0.658 176.958 176.300 0.001 0.000 0.964 97 D CA 1.066 55.067 54.000 0.001 0.000 0.847 97 D CB 0.520 41.320 40.800 0.000 0.000 0.988 97 D HN 0.589 nan 8.370 nan 0.000 0.480 98 Q N -0.869 118.931 119.800 0.001 0.000 2.377 98 Q HA 0.433 4.774 4.340 0.003 0.000 0.279 98 Q C -1.566 174.434 176.000 0.001 0.000 1.049 98 Q CA -0.408 55.395 55.803 0.000 0.000 0.825 98 Q CB 2.512 31.250 28.738 -0.000 0.000 1.401 98 Q HN -0.141 nan 8.270 nan 0.000 0.404 99 T N 3.608 118.163 114.554 0.001 0.000 2.930 99 T HA 0.468 4.820 4.350 0.003 0.000 0.313 99 T C -0.771 173.929 174.700 0.000 0.000 1.019 99 T CA -0.453 61.648 62.100 0.001 0.000 1.004 99 T CB 0.293 69.162 68.868 0.001 0.000 0.987 99 T HN 0.332 nan 8.240 nan 0.000 0.456 100 I N 2.283 122.853 120.570 0.000 0.000 2.362 100 I HA 0.527 4.699 4.170 0.003 0.000 0.289 100 I C 0.688 176.805 176.117 0.000 0.000 0.994 100 I CA -1.109 60.191 61.300 0.000 0.000 1.158 100 I CB 0.591 38.591 38.000 -0.000 0.000 1.315 100 I HN 0.598 nan 8.210 nan 0.000 0.451 101 R N 5.234 125.734 120.500 0.000 0.000 2.267 101 R HA 0.473 4.814 4.340 0.003 0.000 0.319 101 R C 0.625 176.925 176.300 0.000 0.000 1.067 101 R CA -0.141 55.959 56.100 0.000 0.000 0.936 101 R CB -0.305 29.995 30.300 0.000 0.000 1.006 101 R HN 0.748 nan 8.270 nan 0.000 0.452 102 I N 1.788 122.358 120.570 -0.000 0.000 2.315 102 I HA -0.263 3.908 4.170 0.003 0.000 0.248 102 I C 2.714 178.831 176.117 -0.000 0.000 1.117 102 I CA 1.809 63.109 61.300 -0.000 0.000 1.404 102 I CB -0.050 37.949 38.000 -0.000 0.000 1.071 102 I HN 0.809 nan 8.210 nan 0.000 0.419 103 R N 0.852 121.352 120.500 0.000 0.000 2.115 103 R HA -0.082 4.259 4.340 0.003 0.000 0.230 103 R C 1.920 178.220 176.300 0.000 0.000 1.111 103 R CA 1.825 57.925 56.100 0.000 0.000 0.976 103 R CB -0.996 29.304 30.300 0.000 0.000 0.870 103 R HN 0.400 nan 8.270 nan 0.000 0.445 104 T N -3.805 110.749 114.554 0.000 0.000 3.146 104 T HA 0.425 4.777 4.350 0.003 0.000 0.235 104 T C 1.609 176.309 174.700 -0.000 0.000 0.985 104 T CA 0.450 62.550 62.100 0.000 0.000 1.265 104 T CB 0.357 69.225 68.868 0.000 0.000 0.946 104 T HN 0.409 nan 8.240 nan 0.000 0.418 105 G N 0.728 109.528 108.800 -0.000 0.000 2.559 105 G HA2 -0.123 3.838 3.960 0.003 0.000 0.202 105 G HA3 -0.123 3.838 3.960 0.003 0.000 0.202 105 G C -0.136 174.764 174.900 -0.000 0.000 0.992 105 G CA -0.062 45.038 45.100 -0.000 0.000 0.764 105 G HN 0.657 nan 8.290 nan 0.000 0.525 106 E N 1.865 122.065 120.200 0.000 0.000 2.481 106 E HA 0.408 4.760 4.350 0.003 0.000 0.240 106 E C 0.786 177.386 176.600 0.000 0.000 1.193 106 E CA 0.697 57.097 56.400 0.000 0.000 0.955 106 E CB -0.073 29.627 29.700 0.000 0.000 1.006 106 E HN 0.636 nan 8.360 nan 0.000 0.483 107 K N 3.657 124.057 120.400 0.000 0.000 2.218 107 K HA 0.273 4.595 4.320 0.003 0.000 0.276 107 K C -0.620 175.980 176.600 0.000 0.000 1.022 107 K CA -0.419 55.868 56.287 0.000 0.000 0.946 107 K CB 0.554 33.054 32.500 -0.000 0.000 1.000 107 K HN 0.538 nan 8.250 nan 0.000 0.468 108 N N -0.766 117.934 118.700 0.000 0.000 2.225 108 N HA 0.767 5.509 4.740 0.003 0.000 0.298 108 N C 0.068 175.578 175.510 0.001 0.000 1.076 108 N CA 0.148 53.198 53.050 0.001 0.000 0.792 108 N CB 2.334 40.821 38.487 0.001 0.000 1.498 108 N HN 0.660 nan 8.380 nan 0.000 0.474 109 A N 0.314 123.135 122.820 0.001 0.000 1.792 109 A HA 0.509 4.831 4.320 0.003 0.000 0.189 109 A C 0.408 177.992 177.584 0.001 0.000 1.926 109 A CA 0.981 53.018 52.037 0.001 0.000 1.493 109 A CB -1.100 17.900 19.000 0.000 0.000 1.554 109 A HN 1.039 nan 8.150 nan 0.000 0.340 110 D N -1.246 119.155 120.400 0.001 0.000 10.448 110 D HA 0.430 5.071 4.640 0.003 0.000 0.360 110 D C 0.356 176.656 176.300 0.001 0.000 3.024 110 D CA 0.794 54.794 54.000 0.001 0.000 2.424 110 D CB -1.327 39.473 40.800 0.001 0.000 1.149 110 D HN 2.195 nan 8.370 nan 0.000 1.024 111 A N 0.000 122.820 122.820 0.000 0.000 2.254 111 A HA 0.000 4.322 4.320 0.003 0.000 0.244 111 A CA 0.000 52.037 52.037 0.000 0.000 0.836 111 A CB 0.000 19.000 19.000 0.000 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486