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 2xtg_1_1 DATA FIRST_RESID 3 DATA SEQUENCE KVCEISGKRP IVANSIQRRG KAKREGGVGK KTTGISKRRQ YPNLQKVRVR DATA SEQUENCE VAGQEITFRV AASHIPKVYE LVERAKGLKL EGLSPKEIKK ELL 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 0.000 176.630 176.600 0.050 0.000 0.988 3 K CA 0.000 56.321 56.287 0.056 0.000 0.838 3 K CB 0.000 32.522 32.500 0.036 0.000 1.064 4 V N 0.726 120.660 119.914 0.033 0.000 2.966 4 V HA 0.552 4.672 4.120 0.000 0.000 0.317 4 V C -0.461 175.644 176.094 0.017 0.000 1.070 4 V CA -0.566 61.745 62.300 0.019 0.000 1.008 4 V CB 1.554 33.384 31.823 0.011 0.000 1.070 4 V HN 0.795 nan 8.190 nan 0.000 0.457 5 C N 4.111 123.409 119.300 -0.002 0.000 2.527 5 C HA 0.391 4.851 4.460 0.000 0.000 0.396 5 C C 1.537 176.534 174.990 0.012 0.000 1.289 5 C CA -0.056 58.961 59.018 -0.002 0.000 2.047 5 C CB -0.099 27.609 27.740 -0.053 0.000 2.568 5 C HN 1.052 nan 8.230 nan 0.000 0.573 6 E N 2.675 122.911 120.200 0.060 0.000 2.274 6 E HA -0.099 4.251 4.350 0.000 0.000 0.194 6 E C 0.905 177.540 176.600 0.059 0.000 0.996 6 E CA 0.998 57.456 56.400 0.098 0.000 0.840 6 E CB 0.240 30.070 29.700 0.215 0.000 0.772 6 E HN 0.738 nan 8.360 nan 0.000 0.491 7 I N 0.004 120.581 120.570 0.011 0.000 3.649 7 I HA -0.150 4.020 4.170 0.000 0.000 0.234 7 I C 2.159 178.231 176.117 -0.076 0.000 1.053 7 I CA 0.789 62.075 61.300 -0.023 0.000 1.538 7 I CB -0.293 37.700 38.000 -0.010 0.000 1.445 7 I HN -0.068 nan 8.210 nan 0.000 0.464 8 S N 0.987 116.559 115.700 -0.214 0.000 2.584 8 S HA -0.022 4.448 4.470 0.000 0.000 0.240 8 S C 1.849 176.324 174.600 -0.207 0.000 0.975 8 S CA 0.593 58.544 58.200 -0.416 0.000 0.949 8 S CB -1.190 61.399 63.200 -1.018 0.000 0.761 8 S HN 0.738 nan 8.310 nan 0.000 0.536 9 G N 1.100 109.834 108.800 -0.109 0.000 2.225 9 G HA2 -0.357 3.603 3.960 0.000 0.000 0.272 9 G HA3 -0.357 3.603 3.960 0.000 0.000 0.272 9 G C 0.121 174.984 174.900 -0.062 0.000 0.996 9 G CA 0.938 46.003 45.100 -0.058 0.000 0.710 9 G HN 0.641 nan 8.290 nan 0.000 0.522 10 K N 0.069 120.413 120.400 -0.095 0.000 2.219 10 K HA 0.502 4.822 4.320 0.000 0.000 0.258 10 K C 0.996 177.576 176.600 -0.033 0.000 1.008 10 K CA 0.198 56.444 56.287 -0.069 0.000 0.928 10 K CB 0.384 32.831 32.500 -0.088 0.000 0.983 10 K HN 0.646 nan 8.250 nan 0.000 0.484 11 R N 0.642 121.128 120.500 -0.024 0.000 2.734 11 R HA 0.442 4.782 4.340 0.000 0.000 0.271 11 R C -3.033 173.254 176.300 -0.022 0.000 1.021 11 R CA -1.913 54.182 56.100 -0.008 0.000 0.893 11 R CB 0.710 31.005 30.300 -0.009 0.000 1.244 11 R HN 0.348 nan 8.270 nan 0.000 0.464 12 P HA 0.125 nan 4.420 nan 0.000 0.270 12 P C -0.237 176.980 177.300 -0.137 0.000 1.227 12 P CA -0.064 62.965 63.100 -0.119 0.000 0.788 12 P CB 0.591 32.222 31.700 -0.115 0.000 0.926 13 I N -3.125 117.322 120.570 -0.206 0.000 2.994 13 I HA 0.527 4.697 4.170 0.000 0.000 0.306 13 I C -1.013 175.000 176.117 -0.174 0.000 1.195 13 I CA -1.508 59.704 61.300 -0.146 0.000 1.001 13 I CB 2.182 40.122 38.000 -0.100 0.000 1.244 13 I HN -0.056 nan 8.210 nan 0.000 0.437 14 V N 3.367 123.213 119.914 -0.115 0.000 2.567 14 V HA 0.884 5.004 4.120 0.000 0.000 0.289 14 V C 0.494 176.544 176.094 -0.072 0.000 1.049 14 V CA 0.273 62.515 62.300 -0.097 0.000 0.969 14 V CB 1.181 32.966 31.823 -0.062 0.000 0.995 14 V HN 1.051 nan 8.190 nan 0.000 0.471 15 A N 4.632 127.413 122.820 -0.064 0.000 2.533 15 A HA 0.857 5.177 4.320 0.000 0.000 0.293 15 A C -1.049 176.517 177.584 -0.031 0.000 1.228 15 A CA -0.765 51.245 52.037 -0.045 0.000 0.689 15 A CB 1.664 20.635 19.000 -0.048 0.000 1.303 15 A HN 0.647 nan 8.150 nan 0.000 0.444 16 N N -0.507 118.180 118.700 -0.021 0.000 2.381 16 N HA 0.674 5.415 4.740 0.000 0.000 0.294 16 N C -1.250 174.255 175.510 -0.009 0.000 1.216 16 N CA -0.278 52.764 53.050 -0.013 0.000 0.803 16 N CB 1.984 40.464 38.487 -0.011 0.000 1.372 16 N HN 0.502 nan 8.380 nan 0.000 0.500 17 S N 1.113 116.810 115.700 -0.004 0.000 2.669 17 S HA 0.527 4.997 4.470 0.000 0.000 0.315 17 S C -0.880 173.721 174.600 0.000 0.000 1.106 17 S CA -0.573 57.627 58.200 -0.000 0.000 1.107 17 S CB -0.225 62.977 63.200 0.004 0.000 0.990 17 S HN 0.342 nan 8.310 nan 0.000 0.471 18 I N 4.484 125.054 120.570 -0.000 0.000 2.440 18 I HA 0.418 4.588 4.170 0.000 0.000 0.294 18 I C -0.073 176.045 176.117 0.001 0.000 0.995 18 I CA 0.103 61.403 61.300 -0.000 0.000 1.306 18 I CB 1.525 39.524 38.000 -0.001 0.000 1.407 18 I HN 0.557 nan 8.210 nan 0.000 0.501 19 Q N 6.963 126.764 119.800 0.001 0.000 2.325 19 Q HA 0.547 4.887 4.340 0.000 0.000 0.270 19 Q C -0.784 175.217 176.000 0.001 0.000 1.020 19 Q CA -0.553 55.251 55.803 0.002 0.000 0.785 19 Q CB 2.325 31.064 28.738 0.002 0.000 1.259 19 Q HN 0.562 nan 8.270 nan 0.000 0.452 20 R N 1.027 121.527 120.500 0.001 0.000 2.919 20 R HA 0.730 5.071 4.340 0.000 0.000 0.260 20 R C -0.192 176.108 176.300 0.001 0.000 1.067 20 R CA -0.859 55.242 56.100 0.001 0.000 1.003 20 R CB 2.090 32.391 30.300 0.001 0.000 1.192 20 R HN 0.391 nan 8.270 nan 0.000 0.488 21 R N -0.381 120.119 120.500 0.001 0.000 2.710 21 R HA 0.593 4.933 4.340 0.000 0.000 0.270 21 R C -1.116 175.185 176.300 0.001 0.000 1.021 21 R CA -0.795 55.306 56.100 0.001 0.000 0.889 21 R CB 2.414 32.714 30.300 0.001 0.000 1.243 21 R HN 0.873 nan 8.270 nan 0.000 0.464 22 G N 1.914 110.714 108.800 0.001 0.000 2.911 22 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 22 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 22 G C -1.016 173.885 174.900 0.000 0.000 1.136 22 G CA -0.939 44.162 45.100 0.001 0.000 0.764 22 G HN 0.437 nan 8.290 nan 0.000 0.626 23 K N 0.913 121.313 120.400 0.000 0.000 2.448 23 K HA 0.486 4.806 4.320 0.000 0.000 0.278 23 K C 1.303 177.903 176.600 0.000 0.000 1.009 23 K CA 0.395 56.682 56.287 0.000 0.000 0.995 23 K CB 0.770 33.270 32.500 0.000 0.000 0.917 23 K HN 1.149 nan 8.250 nan 0.000 0.481 24 A N 2.774 125.594 122.820 0.000 0.000 2.455 24 A HA -0.049 4.271 4.320 0.000 0.000 0.244 24 A C 1.049 178.633 177.584 -0.000 0.000 1.099 24 A CA 0.338 52.375 52.037 0.000 0.000 0.786 24 A CB 0.245 19.245 19.000 0.000 0.000 1.051 24 A HN 0.922 nan 8.150 nan 0.000 0.508 25 K N -0.246 120.154 120.400 -0.000 0.000 2.361 25 K HA -0.070 4.250 4.320 0.000 0.000 0.196 25 K C 2.056 178.656 176.600 -0.000 0.000 1.039 25 K CA 0.873 57.160 56.287 -0.000 0.000 1.001 25 K CB -0.086 32.413 32.500 -0.000 0.000 0.795 25 K HN 0.776 nan 8.250 nan 0.000 0.495 26 R N 0.609 121.109 120.500 -0.000 0.000 2.080 26 R HA -0.109 4.231 4.340 0.000 0.000 0.236 26 R C 0.558 176.858 176.300 -0.000 0.000 1.137 26 R CA 1.231 57.330 56.100 -0.000 0.000 0.943 26 R CB -0.433 29.867 30.300 -0.000 0.000 0.846 26 R HN 0.165 nan 8.270 nan 0.000 0.431 27 E N -0.121 120.079 120.200 -0.000 0.000 3.552 27 E HA 0.309 4.659 4.350 0.000 0.000 0.264 27 E C 1.332 177.932 176.600 0.000 0.000 1.170 27 E CA -0.558 55.842 56.400 -0.000 0.000 1.313 27 E CB -0.199 29.501 29.700 0.000 0.000 1.522 27 E HN 0.156 nan 8.360 nan 0.000 0.653 28 G N 0.022 108.822 108.800 0.000 0.000 3.550 28 G HA2 -0.237 3.723 3.960 0.000 0.000 0.327 28 G HA3 -0.237 3.723 3.960 0.000 0.000 0.327 28 G C 0.714 175.614 174.900 0.000 0.000 1.344 28 G CA 1.573 46.673 45.100 0.000 0.000 1.399 28 G HN 0.972 nan 8.290 nan 0.000 1.219 29 G N -3.625 105.175 108.800 0.000 0.000 2.339 29 G HA2 0.431 4.391 3.960 0.000 0.000 0.275 29 G HA3 0.431 4.391 3.960 0.000 0.000 0.275 29 G C 0.944 175.844 174.900 0.000 0.000 1.323 29 G CA 2.072 47.172 45.100 0.000 0.000 0.927 29 G HN 2.081 nan 8.290 nan 0.000 0.486 30 V N -2.438 117.476 119.914 0.000 0.000 2.167 30 V HA 0.107 4.227 4.120 0.000 0.000 0.105 30 V C 2.275 178.369 176.094 0.000 0.000 0.454 30 V CA 2.077 64.377 62.300 0.000 0.000 1.344 30 V CB -2.120 29.703 31.823 0.000 0.000 1.586 30 V HN 3.053 nan 8.190 nan 0.000 0.935 31 G N -0.233 108.567 108.800 -0.000 0.000 2.591 31 G HA2 -0.287 3.673 3.960 0.000 0.000 0.278 31 G HA3 -0.287 3.673 3.960 0.000 0.000 0.278 31 G C -0.229 174.671 174.900 0.000 0.000 1.293 31 G CA 0.861 45.961 45.100 -0.000 0.000 0.930 31 G HN 1.087 nan 8.290 nan 0.000 0.562 32 K N -0.161 120.239 120.400 -0.000 0.000 2.280 32 K HA 0.682 5.002 4.320 0.000 0.000 0.234 32 K C -0.490 176.110 176.600 0.000 0.000 1.028 32 K CA -0.773 55.514 56.287 0.000 0.000 0.882 32 K CB 1.593 34.093 32.500 0.000 0.000 1.194 32 K HN 0.511 nan 8.250 nan 0.000 0.458 33 K N 0.745 121.145 120.400 0.000 0.000 2.535 33 K HA 0.244 4.564 4.320 0.000 0.000 0.250 33 K C -1.352 175.248 176.600 0.000 0.000 0.948 33 K CA -0.555 55.732 56.287 0.000 0.000 0.796 33 K CB 2.196 34.696 32.500 0.000 0.000 1.216 33 K HN 0.391 nan 8.250 nan 0.000 0.432 34 T N 1.101 115.656 114.554 0.000 0.000 2.869 34 T HA 0.102 4.452 4.350 0.000 0.000 0.295 34 T C 0.707 175.407 174.700 0.000 0.000 0.987 34 T CA 0.286 62.386 62.100 0.000 0.000 1.109 34 T CB 1.045 69.913 68.868 -0.000 0.000 0.932 34 T HN 0.556 nan 8.240 nan 0.000 0.518 35 T N 1.664 116.219 114.554 0.001 0.000 3.058 35 T HA 0.417 4.767 4.350 0.000 0.000 0.278 35 T C 0.666 175.366 174.700 0.001 0.000 0.974 35 T CA 0.210 62.311 62.100 0.001 0.000 0.893 35 T CB 0.166 69.035 68.868 0.001 0.000 1.138 35 T HN 0.781 nan 8.240 nan 0.000 0.529 36 G N 1.575 110.376 108.800 0.001 0.000 4.695 36 G HA2 0.260 4.220 3.960 0.000 0.000 0.229 36 G HA3 0.260 4.220 3.960 0.000 0.000 0.229 36 G C -0.440 174.461 174.900 0.002 0.000 2.630 36 G CA -0.662 44.439 45.100 0.002 0.000 0.626 36 G HN 0.412 nan 8.290 nan 0.000 0.234 37 I N 2.645 123.215 120.570 0.001 0.000 2.598 37 I HA 0.352 4.522 4.170 0.000 0.000 0.284 37 I C 0.702 176.819 176.117 0.000 0.000 1.140 37 I CA 0.485 61.785 61.300 -0.000 0.000 1.420 37 I CB 1.008 39.007 38.000 -0.001 0.000 1.387 37 I HN 0.390 nan 8.210 nan 0.000 0.553 38 S N 4.861 120.561 115.700 0.000 0.000 2.564 38 S HA 0.615 5.085 4.470 0.000 0.000 0.274 38 S C -0.700 173.900 174.600 -0.000 0.000 1.124 38 S CA -1.257 56.944 58.200 0.001 0.000 0.869 38 S CB 2.031 65.233 63.200 0.004 0.000 1.105 38 S HN 0.376 nan 8.310 nan 0.000 0.472 39 K N 0.732 121.132 120.400 -0.000 0.000 2.138 39 K HA 0.662 4.982 4.320 0.000 0.000 0.251 39 K C 0.408 177.007 176.600 -0.002 0.000 1.015 39 K CA -0.271 56.013 56.287 -0.004 0.000 0.917 39 K CB 0.461 32.958 32.500 -0.005 0.000 1.021 39 K HN 0.893 nan 8.250 nan 0.000 0.485 40 R N -0.801 119.691 120.500 -0.012 0.000 2.855 40 R HA 0.426 4.766 4.340 0.000 0.000 0.274 40 R C -1.369 174.895 176.300 -0.060 0.000 0.997 40 R CA -1.054 55.040 56.100 -0.011 0.000 0.856 40 R CB 0.787 31.086 30.300 -0.002 0.000 1.378 40 R HN 0.453 nan 8.270 nan 0.000 0.462 41 R N 0.576 121.021 120.500 -0.092 0.000 2.575 41 R HA 0.321 4.661 4.340 0.000 0.000 0.293 41 R C -1.088 174.986 176.300 -0.377 0.000 0.983 41 R CA -0.966 54.950 56.100 -0.307 0.000 0.887 41 R CB 2.573 32.580 30.300 -0.489 0.000 1.184 41 R HN 0.505 nan 8.270 nan 0.000 0.445 42 Q N 2.760 122.337 119.800 -0.372 0.000 2.290 42 Q HA 0.293 4.633 4.340 0.000 0.000 0.259 42 Q C -1.142 174.641 176.000 -0.361 0.000 0.941 42 Q CA -0.385 55.287 55.803 -0.219 0.000 0.912 42 Q CB 1.639 30.313 28.738 -0.107 0.000 1.244 42 Q HN 0.455 nan 8.270 nan 0.000 0.441 43 Y N 2.534 122.835 120.300 0.001 0.000 2.341 43 Y HA 0.312 4.862 4.550 0.000 0.000 0.337 43 Y C -1.688 174.213 175.900 0.001 0.000 1.014 43 Y CA -2.467 55.633 58.100 0.001 0.000 1.111 43 Y CB 0.623 39.084 38.460 0.002 0.000 1.194 43 Y HN 0.486 nan 8.280 nan 0.000 0.462 44 P HA -0.032 nan 4.420 nan 0.000 0.269 44 P C -0.852 176.497 177.300 0.082 0.000 1.209 44 P CA -0.253 62.892 63.100 0.074 0.000 0.776 44 P CB 0.763 32.489 31.700 0.044 0.000 0.876 45 N N 3.157 121.894 118.700 0.061 0.000 2.439 45 N HA 0.206 4.946 4.740 0.000 0.000 0.243 45 N C -0.513 175.025 175.510 0.048 0.000 1.088 45 N CA -0.562 52.520 53.050 0.053 0.000 0.940 45 N CB -0.008 38.506 38.487 0.044 0.000 1.180 45 N HN 0.216 nan 8.380 nan 0.000 0.505 46 L N 0.511 121.761 121.223 0.046 0.000 2.381 46 L HA 0.609 4.949 4.340 0.000 0.000 0.268 46 L C -0.709 176.186 176.870 0.041 0.000 0.997 46 L CA -0.988 53.879 54.840 0.046 0.000 0.818 46 L CB 1.292 43.379 42.059 0.047 0.000 1.310 46 L HN 0.424 nan 8.230 nan 0.000 0.416 47 Q N 1.128 120.955 119.800 0.045 0.000 2.240 47 Q HA 0.527 4.867 4.340 0.000 0.000 0.260 47 Q C -0.825 175.211 176.000 0.060 0.000 1.018 47 Q CA -0.674 55.155 55.803 0.043 0.000 0.898 47 Q CB 2.247 31.007 28.738 0.037 0.000 1.301 47 Q HN 0.494 nan 8.270 nan 0.000 0.469 48 K N 0.971 121.404 120.400 0.056 0.000 2.268 48 K HA 0.389 4.709 4.320 0.000 0.000 0.276 48 K C -0.754 175.898 176.600 0.088 0.000 1.080 48 K CA -0.353 55.974 56.287 0.068 0.000 0.910 48 K CB 0.967 33.490 32.500 0.039 0.000 1.163 48 K HN 0.248 nan 8.250 nan 0.000 0.465 49 V N 4.181 124.180 119.914 0.142 0.000 2.461 49 V HA 0.290 4.410 4.120 0.000 0.000 0.275 49 V C 0.289 176.493 176.094 0.184 0.000 1.047 49 V CA -0.668 61.744 62.300 0.187 0.000 0.955 49 V CB 0.829 32.799 31.823 0.246 0.000 0.988 49 V HN 0.647 nan 8.190 nan 0.000 0.471 50 R N 3.218 123.807 120.500 0.147 0.000 2.343 50 R HA 0.781 5.121 4.340 0.000 0.000 0.320 50 R C -1.157 175.207 176.300 0.108 0.000 0.956 50 R CA -0.489 55.665 56.100 0.091 0.000 0.836 50 R CB 2.129 32.459 30.300 0.051 0.000 1.151 50 R HN 0.529 nan 8.270 nan 0.000 0.450 51 V N 3.315 123.282 119.914 0.088 0.000 3.007 51 V HA 0.340 4.460 4.120 0.000 0.000 0.311 51 V C 0.476 176.578 176.094 0.013 0.000 1.120 51 V CA -0.769 61.556 62.300 0.040 0.000 0.980 51 V CB 2.137 34.006 31.823 0.077 0.000 1.033 51 V HN 0.746 nan 8.190 nan 0.000 0.429 52 R N 1.977 122.464 120.500 -0.021 0.000 2.234 52 R HA 0.146 4.486 4.340 0.000 0.000 0.209 52 R C 0.192 176.489 176.300 -0.005 0.000 1.077 52 R CA 1.579 57.668 56.100 -0.018 0.000 0.866 52 R CB -0.599 29.681 30.300 -0.032 0.000 0.764 52 R HN 0.827 nan 8.270 nan 0.000 0.459 53 V N -0.728 119.181 119.914 -0.008 0.000 3.598 53 V HA -0.249 3.872 4.120 0.000 0.000 0.514 53 V C 1.231 177.326 176.094 0.002 0.000 0.682 53 V CA 0.831 63.134 62.300 0.005 0.000 2.068 53 V CB -1.270 30.575 31.823 0.038 0.000 2.488 53 V HN 0.973 nan 8.190 nan 0.000 0.512 54 A N 2.776 125.597 122.820 0.003 0.000 5.159 54 A HA -0.268 4.052 4.320 0.000 0.000 0.362 54 A C 2.084 179.665 177.584 -0.004 0.000 1.583 54 A CA 3.793 55.831 52.037 0.001 0.000 0.689 54 A CB -1.618 17.384 19.000 0.004 0.000 1.532 54 A HN 2.971 nan 8.150 nan 0.000 0.417 55 G N -3.144 105.653 108.800 -0.005 0.000 2.512 55 G HA2 0.397 4.357 3.960 0.000 0.000 0.193 55 G HA3 0.397 4.357 3.960 0.000 0.000 0.193 55 G C 0.504 175.398 174.900 -0.010 0.000 1.278 55 G CA 0.858 45.954 45.100 -0.007 0.000 0.722 55 G HN 0.713 nan 8.290 nan 0.000 0.925 56 Q N 0.736 120.530 119.800 -0.011 0.000 2.396 56 Q HA 0.345 4.685 4.340 0.000 0.000 0.221 56 Q C -0.452 175.536 176.000 -0.021 0.000 1.025 56 Q CA -0.025 55.768 55.803 -0.016 0.000 0.946 56 Q CB 1.304 30.031 28.738 -0.019 0.000 1.224 56 Q HN 0.436 nan 8.270 nan 0.000 0.539 57 E N 0.447 120.629 120.200 -0.030 0.000 2.239 57 E HA 0.620 4.970 4.350 0.000 0.000 0.261 57 E C -1.119 175.441 176.600 -0.067 0.000 1.016 57 E CA -0.689 55.690 56.400 -0.036 0.000 0.882 57 E CB 1.273 30.953 29.700 -0.034 0.000 1.190 57 E HN 0.515 nan 8.360 nan 0.000 0.415 58 I N 1.753 122.267 120.570 -0.094 0.000 2.702 58 I HA 0.142 4.312 4.170 0.000 0.000 0.287 58 I C -0.797 175.128 176.117 -0.319 0.000 1.342 58 I CA -0.196 60.980 61.300 -0.207 0.000 1.063 58 I CB 1.783 39.686 38.000 -0.162 0.000 1.331 58 I HN 0.631 nan 8.210 nan 0.000 0.427 59 T N 3.160 117.466 114.554 -0.413 0.000 2.944 59 T HA 0.719 5.069 4.350 0.000 0.000 0.284 59 T C -0.843 173.445 174.700 -0.687 0.000 1.010 59 T CA -0.323 61.568 62.100 -0.348 0.000 1.025 59 T CB 1.427 70.202 68.868 -0.154 0.000 1.079 59 T HN 0.285 nan 8.240 nan 0.000 0.516 60 F N -0.046 119.926 119.950 0.036 0.000 2.585 60 F HA 0.475 5.003 4.527 0.000 0.000 0.319 60 F C 0.906 176.726 175.800 0.033 0.000 1.165 60 F CA -1.033 56.989 58.000 0.037 0.000 0.949 60 F CB 2.145 41.175 39.000 0.051 0.000 1.218 60 F HN 0.515 nan 8.300 nan 0.000 0.453 61 R N 1.981 122.607 120.500 0.209 0.000 4.054 61 R HA 0.172 4.512 4.340 0.000 0.000 0.227 61 R C -0.013 176.360 176.300 0.121 0.000 1.902 61 R CA -0.157 56.018 56.100 0.125 0.000 1.590 61 R CB -0.072 30.275 30.300 0.078 0.000 1.245 61 R HN 0.457 nan 8.270 nan 0.000 0.647 62 V N 0.097 120.101 119.914 0.150 0.000 3.083 62 V HA 0.440 4.560 4.120 0.000 0.000 0.306 62 V C 0.738 176.876 176.094 0.075 0.000 1.077 62 V CA -0.141 62.219 62.300 0.100 0.000 1.073 62 V CB 1.346 33.236 31.823 0.110 0.000 1.081 62 V HN 0.476 nan 8.190 nan 0.000 0.474 63 A N 4.176 127.028 122.820 0.054 0.000 2.645 63 A HA 0.747 5.068 4.320 0.000 0.000 0.245 63 A C 1.412 179.046 177.584 0.083 0.000 1.758 63 A CA 0.544 52.615 52.037 0.056 0.000 0.850 63 A CB -0.488 18.532 19.000 0.032 0.000 1.656 63 A HN 1.632 nan 8.150 nan 0.000 0.641 64 A N -1.948 120.922 122.820 0.083 0.000 1.999 64 A HA 0.233 4.553 4.320 0.000 0.000 0.200 64 A C 1.921 179.541 177.584 0.059 0.000 1.363 64 A CA 1.207 53.278 52.037 0.056 0.000 0.844 64 A CB -0.825 18.198 19.000 0.038 0.000 0.954 64 A HN 1.213 nan 8.150 nan 0.000 0.481 65 S N -0.379 115.383 115.700 0.103 0.000 2.584 65 S HA -0.082 4.388 4.470 0.000 0.000 0.240 65 S C 0.789 175.390 174.600 0.002 0.000 0.975 65 S CA 1.433 59.683 58.200 0.083 0.000 0.949 65 S CB -0.512 62.778 63.200 0.149 0.000 0.761 65 S HN 0.672 nan 8.310 nan 0.000 0.536 66 H N -0.996 118.062 119.070 -0.021 0.000 3.540 66 H HA 0.463 5.019 4.556 0.000 0.000 0.259 66 H C 1.257 176.561 175.328 -0.039 0.000 1.197 66 H CA -0.584 55.447 56.048 -0.028 0.000 1.136 66 H CB -0.013 29.738 29.762 -0.019 0.000 1.605 66 H HN 0.234 nan 8.280 nan 0.000 0.657 67 I N 2.041 122.633 120.570 0.036 0.000 2.300 67 I HA -0.207 3.963 4.170 0.000 0.000 0.252 67 I C -0.464 175.603 176.117 -0.083 0.000 1.119 67 I CA 1.316 62.609 61.300 -0.013 0.000 1.384 67 I CB -0.761 37.208 38.000 -0.052 0.000 1.062 67 I HN 0.274 nan 8.210 nan 0.000 0.426 68 P HA -0.150 nan 4.420 nan 0.000 0.217 68 P C 1.377 178.646 177.300 -0.052 0.000 1.154 68 P CA 1.238 64.257 63.100 -0.136 0.000 0.841 68 P CB -0.058 31.565 31.700 -0.129 0.000 0.790 69 K N 0.130 120.496 120.400 -0.057 0.000 2.589 69 K HA -0.039 4.282 4.320 0.000 0.000 0.195 69 K C 1.608 178.186 176.600 -0.037 0.000 1.042 69 K CA 0.528 56.791 56.287 -0.041 0.000 0.940 69 K CB -1.012 31.463 32.500 -0.042 0.000 0.776 69 K HN -0.018 nan 8.250 nan 0.000 0.487 70 V N -0.870 119.033 119.914 -0.018 0.000 2.391 70 V HA -0.136 3.985 4.120 0.000 0.000 0.237 70 V C 1.420 177.560 176.094 0.075 0.000 1.046 70 V CA 0.969 63.230 62.300 -0.065 0.000 1.053 70 V CB -0.600 31.189 31.823 -0.056 0.000 0.704 70 V HN 0.152 nan 8.190 nan 0.000 0.475 71 Y N 0.983 121.248 120.300 -0.058 0.000 2.114 71 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 71 Y C 2.711 178.591 175.900 -0.033 0.000 1.165 71 Y CA 1.695 59.779 58.100 -0.026 0.000 1.148 71 Y CB -0.529 37.924 38.460 -0.012 0.000 0.972 71 Y HN 0.287 nan 8.280 nan 0.000 0.504 72 E N 0.315 120.598 120.200 0.138 0.000 2.219 72 E HA -0.233 4.117 4.350 0.000 0.000 0.198 72 E C 1.962 178.571 176.600 0.014 0.000 0.998 72 E CA 0.999 57.431 56.400 0.053 0.000 0.818 72 E CB -0.401 29.311 29.700 0.022 0.000 0.741 72 E HN 0.509 nan 8.360 nan 0.000 0.477 73 L N 0.068 121.285 121.223 -0.009 0.000 2.592 73 L HA 0.014 4.354 4.340 0.000 0.000 0.227 73 L C 1.520 178.373 176.870 -0.029 0.000 1.127 73 L CA 0.076 54.893 54.840 -0.039 0.000 0.884 73 L CB 0.467 42.466 42.059 -0.100 0.000 1.065 73 L HN -0.082 nan 8.230 nan 0.000 0.457 74 V N -1.253 118.648 119.914 -0.021 0.000 3.506 74 V HA 0.004 4.125 4.120 0.000 0.000 0.263 74 V C 2.019 178.100 176.094 -0.020 0.000 1.203 74 V CA 0.517 62.802 62.300 -0.025 0.000 1.133 74 V CB 0.308 32.093 31.823 -0.064 0.000 0.802 74 V HN 0.306 nan 8.190 nan 0.000 0.459 75 E N 0.985 121.179 120.200 -0.010 0.000 2.033 75 E HA -0.069 4.281 4.350 0.000 0.000 0.189 75 E C 2.395 178.993 176.600 -0.004 0.000 0.979 75 E CA 1.125 57.523 56.400 -0.004 0.000 0.802 75 E CB -0.126 29.578 29.700 0.006 0.000 0.763 75 E HN 0.412 nan 8.360 nan 0.000 0.449 76 R N -0.078 120.420 120.500 -0.003 0.000 2.080 76 R HA -0.131 4.210 4.340 0.000 0.000 0.236 76 R C 2.338 178.638 176.300 -0.000 0.000 1.137 76 R CA 1.390 57.489 56.100 -0.002 0.000 0.943 76 R CB -0.586 29.713 30.300 -0.003 0.000 0.846 76 R HN 0.200 nan 8.270 nan 0.000 0.431 77 A N 1.562 124.383 122.820 0.001 0.000 2.009 77 A HA -0.296 4.024 4.320 0.000 0.000 0.222 77 A C 1.857 179.443 177.584 0.002 0.000 1.175 77 A CA 1.839 53.879 52.037 0.006 0.000 0.651 77 A CB -0.486 18.521 19.000 0.011 0.000 0.815 77 A HN 0.302 nan 8.150 nan 0.000 0.459 78 K N -0.938 119.460 120.400 -0.003 0.000 1.988 78 K HA -0.167 4.153 4.320 0.000 0.000 0.221 78 K C 1.354 177.954 176.600 -0.001 0.000 1.053 78 K CA 1.215 57.499 56.287 -0.004 0.000 0.959 78 K CB -0.757 31.739 32.500 -0.007 0.000 0.728 78 K HN 0.462 nan 8.250 nan 0.000 0.447 79 G N 1.969 110.769 108.800 -0.001 0.000 2.852 79 G HA2 0.312 4.272 3.960 0.000 0.000 0.280 79 G HA3 0.312 4.272 3.960 0.000 0.000 0.280 79 G C -0.566 174.335 174.900 0.002 0.000 0.731 79 G CA -0.030 45.071 45.100 0.001 0.000 2.037 79 G HN 0.095 nan 8.290 nan 0.000 0.560 80 L N 0.162 121.387 121.223 0.003 0.000 2.838 80 L HA 0.494 4.834 4.340 0.000 0.000 0.266 80 L C -1.289 175.584 176.870 0.004 0.000 1.040 80 L CA -1.208 53.635 54.840 0.005 0.000 0.906 80 L CB 2.340 44.403 42.059 0.007 0.000 1.501 80 L HN 0.025 nan 8.230 nan 0.000 0.407 81 K N 2.703 123.106 120.400 0.005 0.000 2.265 81 K HA 0.727 5.047 4.320 0.000 0.000 0.267 81 K C -1.524 175.080 176.600 0.007 0.000 0.994 81 K CA -0.455 55.835 56.287 0.005 0.000 0.860 81 K CB 1.377 33.880 32.500 0.004 0.000 1.099 81 K HN 0.309 nan 8.250 nan 0.000 0.448 82 L N 2.115 123.341 121.223 0.006 0.000 2.455 82 L HA 0.554 4.894 4.340 0.000 0.000 0.264 82 L C -0.456 176.417 176.870 0.004 0.000 0.968 82 L CA -0.733 54.111 54.840 0.007 0.000 0.827 82 L CB 1.917 43.982 42.059 0.010 0.000 1.317 82 L HN 0.625 nan 8.230 nan 0.000 0.407 83 E N 0.427 120.630 120.200 0.004 0.000 2.388 83 E HA 0.671 5.021 4.350 0.000 0.000 0.269 83 E C -0.486 176.115 176.600 0.001 0.000 1.172 83 E CA -0.837 55.564 56.400 0.001 0.000 0.887 83 E CB 0.001 29.701 29.700 0.001 0.000 1.544 83 E HN 1.055 nan 8.360 nan 0.000 0.451 84 G N 0.481 109.281 108.800 -0.001 0.000 3.168 84 G HA2 -0.168 3.793 3.960 0.000 0.000 0.268 84 G HA3 -0.168 3.793 3.960 0.000 0.000 0.268 84 G C 0.107 175.006 174.900 -0.002 0.000 0.800 84 G CA -0.158 44.941 45.100 -0.001 0.000 0.765 84 G HN 0.871 nan 8.290 nan 0.000 0.368 85 L N 0.776 121.996 121.223 -0.004 0.000 7.870 85 L HA -0.167 4.173 4.340 0.000 0.000 0.413 85 L C 1.337 178.204 176.870 -0.006 0.000 1.765 85 L CA 0.974 55.811 54.840 -0.006 0.000 0.517 85 L CB -0.869 41.186 42.059 -0.007 0.000 1.412 85 L HN 0.506 nan 8.230 nan 0.000 0.250 86 S N 0.063 115.760 115.700 -0.005 0.000 2.537 86 S HA 0.152 4.623 4.470 0.000 0.000 0.246 86 S C -0.835 173.760 174.600 -0.007 0.000 1.036 86 S CA -0.830 57.368 58.200 -0.003 0.000 1.041 86 S CB 0.202 63.403 63.200 0.002 0.000 0.799 86 S HN 0.471 nan 8.310 nan 0.000 0.456 87 P HA -0.268 nan 4.420 nan 0.000 0.209 87 P C 1.371 178.653 177.300 -0.030 0.000 1.167 87 P CA 1.391 64.475 63.100 -0.027 0.000 0.941 87 P CB 0.075 31.754 31.700 -0.035 0.000 0.787 88 K N 0.276 120.659 120.400 -0.029 0.000 2.286 88 K HA -0.181 4.139 4.320 0.000 0.000 0.203 88 K C 1.699 178.296 176.600 -0.005 0.000 1.045 88 K CA 1.556 57.829 56.287 -0.022 0.000 0.935 88 K CB -0.242 32.247 32.500 -0.019 0.000 0.737 88 K HN 0.196 nan 8.250 nan 0.000 0.460 89 E N -0.377 119.822 120.200 -0.001 0.000 2.474 89 E HA 0.013 4.363 4.350 0.000 0.000 0.195 89 E C 1.145 177.754 176.600 0.016 0.000 1.039 89 E CA -0.100 56.305 56.400 0.007 0.000 0.881 89 E CB 0.403 30.106 29.700 0.004 0.000 0.970 89 E HN 0.234 nan 8.360 nan 0.000 0.486 90 I N 0.570 121.151 120.570 0.018 0.000 2.900 90 I HA -0.039 4.131 4.170 0.000 0.000 0.251 90 I C 2.199 178.353 176.117 0.061 0.000 1.102 90 I CA 0.717 62.036 61.300 0.032 0.000 1.457 90 I CB -0.862 37.153 38.000 0.025 0.000 1.285 90 I HN -0.031 nan 8.210 nan 0.000 0.459 91 K N 1.515 121.950 120.400 0.058 0.000 2.020 91 K HA -0.296 4.024 4.320 0.000 0.000 0.212 91 K C 2.158 178.830 176.600 0.120 0.000 1.050 91 K CA 2.300 58.660 56.287 0.120 0.000 0.929 91 K CB 0.020 32.524 32.500 0.007 0.000 0.714 91 K HN -0.027 nan 8.250 nan 0.000 0.443 92 K N 1.331 121.771 120.400 0.067 0.000 1.987 92 K HA -0.174 4.146 4.320 0.000 0.000 0.216 92 K C 1.530 178.162 176.600 0.053 0.000 1.051 92 K CA 2.120 58.439 56.287 0.054 0.000 0.942 92 K CB -0.354 32.164 32.500 0.030 0.000 0.722 92 K HN 0.104 nan 8.250 nan 0.000 0.444 93 E N 0.155 120.381 120.200 0.043 0.000 2.533 93 E HA -0.101 4.249 4.350 0.000 0.000 0.203 93 E C 0.331 176.957 176.600 0.044 0.000 1.101 93 E CA 0.377 56.799 56.400 0.037 0.000 0.894 93 E CB -0.211 29.506 29.700 0.027 0.000 0.843 93 E HN 0.253 nan 8.360 nan 0.000 0.552 94 L N 0.763 122.025 121.223 0.066 0.000 3.001 94 L HA 0.160 4.501 4.340 0.000 0.000 0.234 94 L C 0.324 177.222 176.870 0.045 0.000 1.321 94 L CA -0.079 54.800 54.840 0.066 0.000 1.138 94 L CB -0.547 41.578 42.059 0.110 0.000 1.503 94 L HN 0.077 nan 8.230 nan 0.000 0.487 95 L N 0.000 121.244 121.223 0.035 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 54.854 54.840 0.024 0.000 0.813 95 L CB 0.000 42.067 42.059 0.013 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502