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 1ynr_1_D DATA FIRST_RESID 1 DATA SEQUENCE NEQLAKQKGC MACHDLKAKK VGPAYADVAK KYAGRKDAVD YLAGKIKKGG DATA SEQUENCE SGVWGSVPMP PQNVTDAEAK QLAQWILSI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 174.604 175.510 -1.509 0.000 1.280 1 N CA 0.000 52.498 53.050 -0.919 0.000 0.885 1 N CB 0.000 38.220 38.487 -0.445 0.000 1.341 2 E N 0.701 119.983 120.200 -1.529 0.000 2.150 2 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 2 E C 1.662 177.938 176.600 -0.540 0.000 0.985 2 E CA 1.791 57.526 56.400 -1.109 0.000 0.814 2 E CB 0.138 29.631 29.700 -0.345 0.000 0.752 2 E HN 0.527 nan 8.360 nan 0.000 0.466 3 Q N 0.704 120.262 119.800 -0.402 0.000 2.050 3 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 3 Q C 2.210 178.079 176.000 -0.218 0.000 0.980 3 Q CA 1.604 57.267 55.803 -0.234 0.000 0.840 3 Q CB -0.459 28.172 28.738 -0.178 0.000 0.898 3 Q HN 0.411 nan 8.270 nan 0.000 0.424 4 L N -0.101 120.961 121.223 -0.269 0.000 2.083 4 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 4 L C 2.372 179.138 176.870 -0.173 0.000 1.083 4 L CA 1.328 56.051 54.840 -0.195 0.000 0.752 4 L CB -0.679 41.265 42.059 -0.192 0.000 0.899 4 L HN 0.525 nan 8.230 nan 0.000 0.433 5 A N -0.088 122.570 122.820 -0.271 0.000 1.883 5 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 5 A C 2.357 179.926 177.584 -0.026 0.000 1.186 5 A CA 2.067 54.034 52.037 -0.116 0.000 0.624 5 A CB -0.474 18.460 19.000 -0.109 0.000 0.822 5 A HN 0.386 nan 8.150 nan 0.000 0.444 6 K N -0.885 119.476 120.400 -0.065 0.000 2.057 6 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 6 K C 2.364 178.952 176.600 -0.020 0.000 1.050 6 K CA 1.490 57.767 56.287 -0.017 0.000 0.935 6 K CB -0.193 32.287 32.500 -0.035 0.000 0.715 6 K HN 0.615 nan 8.250 nan 0.000 0.439 7 Q N 0.289 120.061 119.800 -0.047 0.000 2.152 7 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 7 Q C 1.059 177.048 176.000 -0.019 0.000 0.985 7 Q CA 1.389 57.170 55.803 -0.037 0.000 0.863 7 Q CB 0.242 28.948 28.738 -0.054 0.000 0.904 7 Q HN 0.050 nan 8.270 nan 0.000 0.422 8 K N -1.172 119.220 120.400 -0.013 0.000 2.458 8 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 8 K C 0.881 177.499 176.600 0.030 0.000 1.024 8 K CA 0.768 57.059 56.287 0.007 0.000 1.108 8 K CB 0.706 33.209 32.500 0.005 0.000 0.846 8 K HN 0.415 nan 8.250 nan 0.000 0.518 9 G N 0.761 109.581 108.800 0.034 0.000 2.159 9 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.256 9 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.256 9 G C 1.201 176.150 174.900 0.082 0.000 0.977 9 G CA 0.410 45.537 45.100 0.045 0.000 0.652 9 G HN 0.335 nan 8.290 nan 0.000 0.531 10 C N 0.963 120.338 119.300 0.124 0.000 2.425 10 C HA 0.005 4.465 4.460 -0.000 0.000 0.277 10 C C 2.913 178.047 174.990 0.240 0.000 1.280 10 C CA 1.557 60.712 59.018 0.229 0.000 1.744 10 C CB -0.763 27.160 27.740 0.306 0.000 1.989 10 C HN 0.592 nan 8.230 nan 0.000 0.491 11 M N 1.570 121.275 119.600 0.175 0.000 2.460 11 M HA -0.013 4.467 4.480 -0.000 0.000 0.263 11 M C 2.333 178.664 176.300 0.051 0.000 1.071 11 M CA 1.420 56.796 55.300 0.127 0.000 1.096 11 M CB -1.786 30.877 32.600 0.105 0.000 1.408 11 M HN 0.415 nan 8.290 nan 0.000 0.463 12 A N -0.343 122.501 122.820 0.040 0.000 1.940 12 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 12 A C 2.309 179.865 177.584 -0.047 0.000 1.176 12 A CA 1.847 53.884 52.037 -0.001 0.000 0.631 12 A CB -0.815 18.186 19.000 0.003 0.000 0.814 12 A HN 0.602 nan 8.150 nan 0.000 0.446 13 C N -1.629 117.625 119.300 -0.076 0.000 3.065 13 C HA 0.324 4.784 4.460 -0.000 0.000 0.285 13 C C 0.408 175.120 174.990 -0.463 0.000 1.257 13 C CA -0.606 58.264 59.018 -0.247 0.000 1.691 13 C CB -0.814 26.744 27.740 -0.303 0.000 2.089 13 C HN 0.527 nan 8.230 nan 0.000 0.630 14 H N 0.787 119.743 119.070 -0.190 0.000 2.609 14 H HA 0.393 4.949 4.556 -0.000 0.000 0.344 14 H C -1.444 173.677 175.328 -0.344 0.000 1.040 14 H CA -0.125 55.672 56.048 -0.418 0.000 1.216 14 H CB 1.768 31.017 29.762 -0.856 0.000 1.529 14 H HN 0.232 nan 8.280 nan 0.000 0.519 15 D N 1.186 121.465 120.400 -0.202 0.000 2.326 15 D HA 0.133 4.773 4.640 -0.000 0.000 0.248 15 D C 1.014 177.237 176.300 -0.128 0.000 1.001 15 D CA -0.578 53.359 54.000 -0.105 0.000 0.961 15 D CB 1.544 42.304 40.800 -0.067 0.000 1.183 15 D HN 0.158 nan 8.370 nan 0.000 0.502 16 L N 1.488 122.724 121.223 0.021 0.000 2.083 16 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 16 L C 1.734 178.603 176.870 -0.002 0.000 1.083 16 L CA 1.897 56.776 54.840 0.066 0.000 0.752 16 L CB -0.431 41.699 42.059 0.119 0.000 0.899 16 L HN 0.493 nan 8.230 nan 0.000 0.433 17 K N -2.289 118.102 120.400 -0.015 0.000 2.424 17 K HA 0.362 4.682 4.320 -0.000 0.000 0.200 17 K C 0.645 177.225 176.600 -0.035 0.000 1.279 17 K CA 0.422 56.698 56.287 -0.017 0.000 0.918 17 K CB 0.299 32.800 32.500 0.001 0.000 1.287 17 K HN 0.130 nan 8.250 nan 0.000 0.502 18 A N 1.701 124.497 122.820 -0.041 0.000 2.271 18 A HA 0.384 4.704 4.320 -0.000 0.000 0.288 18 A C -0.547 176.994 177.584 -0.072 0.000 1.094 18 A CA -0.181 51.830 52.037 -0.043 0.000 0.828 18 A CB 0.590 19.570 19.000 -0.034 0.000 1.091 18 A HN -0.000 nan 8.150 nan 0.000 0.493 19 K N 0.832 121.196 120.400 -0.061 0.000 2.248 19 K HA 0.366 4.686 4.320 -0.000 0.000 0.281 19 K C 0.174 176.723 176.600 -0.084 0.000 1.054 19 K CA 0.132 56.371 56.287 -0.080 0.000 0.903 19 K CB 0.718 33.190 32.500 -0.047 0.000 1.077 19 K HN 0.673 nan 8.250 nan 0.000 0.474 20 K N 2.300 122.626 120.400 -0.124 0.000 3.233 20 K HA 0.180 4.500 4.320 -0.000 0.000 0.241 20 K C 1.068 177.591 176.600 -0.129 0.000 1.172 20 K CA 0.178 56.395 56.287 -0.117 0.000 1.272 20 K CB -0.096 32.325 32.500 -0.130 0.000 1.914 20 K HN 0.278 nan 8.250 nan 0.000 0.454 21 V N 0.986 120.782 119.914 -0.196 0.000 2.735 21 V HA 0.137 4.257 4.120 -0.000 0.000 0.234 21 V C 1.287 177.242 176.094 -0.232 0.000 1.121 21 V CA 0.789 62.977 62.300 -0.185 0.000 1.160 21 V CB 0.068 31.784 31.823 -0.180 0.000 0.908 21 V HN 0.491 nan 8.190 nan 0.000 0.495 22 G N 1.283 109.811 108.800 -0.453 0.000 2.557 22 G HA2 0.461 4.421 3.960 -0.000 0.000 0.292 22 G HA3 0.461 4.421 3.960 -0.000 0.000 0.292 22 G C -2.652 172.034 174.900 -0.356 0.000 1.237 22 G CA -1.097 43.732 45.100 -0.451 0.000 0.978 22 G HN 0.250 nan 8.290 nan 0.000 0.498 23 P HA 0.223 nan 4.420 nan 0.000 0.269 23 P C 0.081 177.192 177.300 -0.315 0.000 1.209 23 P CA 0.024 62.825 63.100 -0.498 0.000 0.776 23 P CB 0.690 31.557 31.700 -1.388 0.000 0.876 24 A N 3.211 125.869 122.820 -0.271 0.000 2.540 24 A HA -0.040 4.280 4.320 -0.000 0.000 0.239 24 A C 1.166 178.623 177.584 -0.212 0.000 1.061 24 A CA 0.097 51.996 52.037 -0.231 0.000 0.758 24 A CB -0.803 18.119 19.000 -0.129 0.000 0.991 24 A HN 0.629 nan 8.150 nan 0.000 0.502 25 Y N 1.903 122.123 120.300 -0.133 0.000 2.193 25 Y HA -0.301 4.249 4.550 -0.000 0.000 0.285 25 Y C 2.607 178.384 175.900 -0.205 0.000 1.166 25 Y CA 1.190 59.150 58.100 -0.234 0.000 1.181 25 Y CB -0.157 38.101 38.460 -0.337 0.000 0.976 25 Y HN 0.779 nan 8.280 nan 0.000 0.520 26 A N 0.149 122.971 122.820 0.003 0.000 1.972 26 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 26 A C 1.710 179.298 177.584 0.006 0.000 1.169 26 A CA 2.049 54.077 52.037 -0.016 0.000 0.635 26 A CB -0.506 18.488 19.000 -0.011 0.000 0.810 26 A HN 0.363 nan 8.150 nan 0.000 0.446 27 D N -0.344 120.054 120.400 -0.004 0.000 2.123 27 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 27 D C 2.130 178.523 176.300 0.155 0.000 0.976 27 D CA 1.310 55.344 54.000 0.057 0.000 0.831 27 D CB -0.451 40.357 40.800 0.012 0.000 0.974 27 D HN 0.223 nan 8.370 nan 0.000 0.469 28 V N 1.849 121.790 119.914 0.044 0.000 2.287 28 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 28 V C 2.626 178.891 176.094 0.286 0.000 1.053 28 V CA 1.899 64.363 62.300 0.273 0.000 1.027 28 V CB -0.984 30.952 31.823 0.189 0.000 0.646 28 V HN 0.172 nan 8.190 nan 0.000 0.447 29 A N -0.162 122.727 122.820 0.115 0.000 1.892 29 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 29 A C 2.307 179.937 177.584 0.076 0.000 1.188 29 A CA 2.353 54.429 52.037 0.066 0.000 0.631 29 A CB -0.544 18.435 19.000 -0.034 0.000 0.822 29 A HN 0.566 nan 8.150 nan 0.000 0.447 30 K N -0.658 119.780 120.400 0.064 0.000 2.063 30 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 30 K C 2.244 178.842 176.600 -0.003 0.000 1.048 30 K CA 1.650 57.959 56.287 0.036 0.000 0.928 30 K CB -0.163 32.362 32.500 0.043 0.000 0.713 30 K HN 0.507 nan 8.250 nan 0.000 0.442 31 K N -0.094 120.294 120.400 -0.021 0.000 2.057 31 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 31 K C 1.444 177.804 176.600 -0.401 0.000 1.050 31 K CA 1.457 57.568 56.287 -0.292 0.000 0.935 31 K CB 0.122 32.319 32.500 -0.504 0.000 0.715 31 K HN 0.193 nan 8.250 nan 0.000 0.439 32 Y N -0.464 119.884 120.300 0.080 0.000 2.498 32 Y HA 0.332 4.882 4.550 -0.000 0.000 0.259 32 Y C 0.593 176.506 175.900 0.023 0.000 1.086 32 Y CA -0.407 57.720 58.100 0.045 0.000 1.287 32 Y CB 0.467 38.982 38.460 0.092 0.000 1.146 32 Y HN -0.049 nan 8.280 nan 0.000 0.523 33 A N 0.769 123.674 122.820 0.141 0.000 2.520 33 A HA 0.402 4.722 4.320 -0.000 0.000 0.245 33 A C 1.583 179.201 177.584 0.056 0.000 1.072 33 A CA 0.954 53.041 52.037 0.083 0.000 0.761 33 A CB -0.810 18.216 19.000 0.044 0.000 1.004 33 A HN 0.923 nan 8.150 nan 0.000 0.499 34 G N 1.982 110.811 108.800 0.049 0.000 2.176 34 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 34 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 34 G C 0.407 175.327 174.900 0.034 0.000 0.979 34 G CA 0.544 45.664 45.100 0.032 0.000 0.641 34 G HN 0.927 nan 8.290 nan 0.000 0.530 35 R N 0.407 120.940 120.500 0.055 0.000 2.459 35 R HA 0.490 4.830 4.340 -0.000 0.000 0.281 35 R C 0.639 176.966 176.300 0.045 0.000 1.050 35 R CA -0.612 55.517 56.100 0.050 0.000 1.055 35 R CB 0.763 31.111 30.300 0.079 0.000 1.045 35 R HN 0.190 nan 8.270 nan 0.000 0.495 36 K N 2.090 122.506 120.400 0.027 0.000 2.472 36 K HA -0.149 4.171 4.320 -0.000 0.000 0.280 36 K C -0.474 176.144 176.600 0.030 0.000 1.028 36 K CA 0.735 57.036 56.287 0.023 0.000 1.045 36 K CB 0.241 32.748 32.500 0.012 0.000 0.902 36 K HN 0.591 nan 8.250 nan 0.000 0.478 37 D N 1.499 121.920 120.400 0.035 0.000 3.041 37 D HA -0.240 4.400 4.640 -0.000 0.000 0.220 37 D C 0.637 176.977 176.300 0.067 0.000 1.157 37 D CA 1.066 55.094 54.000 0.046 0.000 0.876 37 D CB -1.329 39.500 40.800 0.048 0.000 1.107 37 D HN 0.636 nan 8.370 nan 0.000 0.422 38 A N 0.060 122.917 122.820 0.062 0.000 1.902 38 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 38 A C 2.451 180.065 177.584 0.050 0.000 1.181 38 A CA 1.762 53.841 52.037 0.070 0.000 0.623 38 A CB -0.296 18.764 19.000 0.099 0.000 0.818 38 A HN 0.248 nan 8.150 nan 0.000 0.443 39 V N 0.714 120.649 119.914 0.035 0.000 2.255 39 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 39 V C 2.237 178.333 176.094 0.004 0.000 1.051 39 V CA 2.412 64.720 62.300 0.012 0.000 1.018 39 V CB -0.843 30.988 31.823 0.012 0.000 0.641 39 V HN 0.501 nan 8.190 nan 0.000 0.445 40 D N -1.250 119.163 120.400 0.022 0.000 2.117 40 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 40 D C 1.902 178.203 176.300 0.002 0.000 0.987 40 D CA 1.641 55.648 54.000 0.012 0.000 0.829 40 D CB -0.355 40.462 40.800 0.028 0.000 0.961 40 D HN 0.598 nan 8.370 nan 0.000 0.460 41 Y N 1.437 121.693 120.300 -0.073 0.000 2.070 41 Y HA -0.184 4.366 4.550 -0.000 0.000 0.280 41 Y C 2.210 178.029 175.900 -0.136 0.000 1.148 41 Y CA 1.508 59.545 58.100 -0.104 0.000 1.125 41 Y CB -0.487 37.889 38.460 -0.140 0.000 0.975 41 Y HN -0.092 nan 8.280 nan 0.000 0.492 42 L N -0.198 120.893 121.223 -0.219 0.000 2.083 42 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 42 L C 2.804 179.545 176.870 -0.215 0.000 1.083 42 L CA 1.048 55.722 54.840 -0.277 0.000 0.752 42 L CB -1.049 40.922 42.059 -0.146 0.000 0.899 42 L HN 0.385 nan 8.230 nan 0.000 0.433 43 A N 0.494 123.231 122.820 -0.140 0.000 1.908 43 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 43 A C 2.410 179.923 177.584 -0.118 0.000 1.181 43 A CA 1.822 53.800 52.037 -0.098 0.000 0.627 43 A CB -1.234 17.731 19.000 -0.058 0.000 0.818 43 A HN 0.445 nan 8.150 nan 0.000 0.445 44 G N -0.364 108.339 108.800 -0.161 0.000 2.418 44 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 44 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 44 G C 1.622 176.416 174.900 -0.176 0.000 1.158 44 G CA 1.035 46.041 45.100 -0.155 0.000 0.771 44 G HN 0.416 nan 8.290 nan 0.000 0.545 45 K N 0.329 120.562 120.400 -0.279 0.000 2.097 45 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 45 K C 2.445 178.991 176.600 -0.090 0.000 1.050 45 K CA 0.524 56.688 56.287 -0.206 0.000 0.938 45 K CB -0.424 31.900 32.500 -0.294 0.000 0.718 45 K HN 0.403 nan 8.250 nan 0.000 0.442 46 I N 1.112 121.630 120.570 -0.088 0.000 2.226 46 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 46 I C 2.650 178.757 176.117 -0.017 0.000 1.100 46 I CA 1.321 62.601 61.300 -0.034 0.000 1.374 46 I CB -0.169 37.804 38.000 -0.044 0.000 1.057 46 I HN 0.164 nan 8.210 nan 0.000 0.413 47 K N 1.174 121.554 120.400 -0.035 0.000 2.076 47 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 47 K C 1.907 178.497 176.600 -0.015 0.000 1.051 47 K CA 1.260 57.534 56.287 -0.021 0.000 0.949 47 K CB 0.170 32.653 32.500 -0.028 0.000 0.726 47 K HN 0.159 nan 8.250 nan 0.000 0.443 48 K N -0.422 119.962 120.400 -0.026 0.000 2.361 48 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 48 K C 0.371 176.969 176.600 -0.004 0.000 1.032 48 K CA 0.327 56.604 56.287 -0.017 0.000 1.048 48 K CB 1.002 33.485 32.500 -0.028 0.000 0.842 48 K HN 0.390 nan 8.250 nan 0.000 0.526 49 G N 0.392 109.192 108.800 -0.000 0.000 2.741 49 G HA2 0.062 4.022 3.960 -0.000 0.000 0.222 49 G HA3 0.062 4.022 3.960 -0.000 0.000 0.222 49 G C -0.037 174.878 174.900 0.025 0.000 1.364 49 G CA -0.752 44.362 45.100 0.024 0.000 0.866 49 G HN 0.543 nan 8.290 nan 0.000 0.555 50 G N -2.172 106.660 108.800 0.052 0.000 2.313 50 G HA2 0.835 4.795 3.960 -0.000 0.000 0.296 50 G HA3 0.835 4.795 3.960 -0.000 0.000 0.296 50 G C -0.485 174.470 174.900 0.093 0.000 1.356 50 G CA 1.004 46.143 45.100 0.066 0.000 0.833 50 G HN 2.790 nan 8.290 nan 0.000 0.552 51 S N -2.194 113.566 115.700 0.100 0.000 2.596 51 S HA 0.793 5.263 4.470 -0.000 0.000 0.270 51 S C 0.735 175.402 174.600 0.111 0.000 1.155 51 S CA 0.675 58.940 58.200 0.108 0.000 0.827 51 S CB 1.368 64.613 63.200 0.075 0.000 1.130 51 S HN 2.899 nan 8.310 nan 0.000 0.467 52 G N -0.043 108.824 108.800 0.113 0.000 2.213 52 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.236 52 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.236 52 G C 0.715 175.652 174.900 0.062 0.000 0.991 52 G CA 0.353 45.500 45.100 0.079 0.000 0.629 52 G HN 1.351 nan 8.290 nan 0.000 0.517 53 V N -1.239 118.735 119.914 0.100 0.000 2.407 53 V HA 0.060 4.180 4.120 -0.000 0.000 0.245 53 V C 2.049 178.015 176.094 -0.213 0.000 1.041 53 V CA 2.346 64.627 62.300 -0.032 0.000 1.040 53 V CB -0.452 31.415 31.823 0.074 0.000 0.671 53 V HN 0.528 nan 8.190 nan 0.000 0.455 54 W N -0.384 120.969 121.300 0.088 0.000 3.103 54 W HA 0.594 5.253 4.660 -0.000 0.000 0.325 54 W C 0.948 177.491 176.519 0.041 0.000 1.170 54 W CA 0.802 58.187 57.345 0.067 0.000 1.712 54 W CB 0.608 30.119 29.460 0.086 0.000 1.068 54 W HN 0.359 nan 8.180 nan 0.000 0.592 55 G N -0.939 107.981 108.800 0.200 0.000 2.351 55 G HA2 0.069 4.029 3.960 -0.000 0.000 0.279 55 G HA3 0.069 4.029 3.960 -0.000 0.000 0.279 55 G C -0.051 174.910 174.900 0.102 0.000 1.297 55 G CA -0.098 45.078 45.100 0.127 0.000 0.886 55 G HN -0.285 nan 8.290 nan 0.000 0.493 56 S N -0.852 114.893 115.700 0.074 0.000 2.539 56 S HA 0.334 4.804 4.470 -0.000 0.000 0.221 56 S C 0.497 175.129 174.600 0.052 0.000 0.987 56 S CA 0.098 58.332 58.200 0.056 0.000 0.929 56 S CB 0.677 63.901 63.200 0.039 0.000 0.832 56 S HN 0.643 nan 8.310 nan 0.000 0.492 57 V N 4.566 124.514 119.914 0.057 0.000 2.406 57 V HA 0.290 4.410 4.120 -0.000 0.000 0.272 57 V C -2.412 173.714 176.094 0.053 0.000 1.043 57 V CA -1.885 60.440 62.300 0.041 0.000 0.915 57 V CB 0.615 32.452 31.823 0.023 0.000 0.988 57 V HN 0.121 nan 8.190 nan 0.000 0.466 58 P HA 0.273 nan 4.420 nan 0.000 0.275 58 P C -0.364 176.964 177.300 0.046 0.000 1.227 58 P CA -0.476 62.656 63.100 0.052 0.000 0.781 58 P CB 0.559 32.283 31.700 0.040 0.000 0.906 59 M N 5.067 124.705 119.600 0.065 0.000 2.162 59 M HA 0.330 4.810 4.480 -0.000 0.000 0.356 59 M C -2.426 173.903 176.300 0.049 0.000 1.303 59 M CA -1.924 53.413 55.300 0.062 0.000 1.116 59 M CB 0.832 33.493 32.600 0.101 0.000 1.632 59 M HN 0.163 nan 8.290 nan 0.000 0.469 60 P HA 0.347 nan 4.420 nan 0.000 0.274 60 P C -2.664 174.655 177.300 0.031 0.000 1.246 60 P CA -0.959 62.159 63.100 0.030 0.000 0.795 60 P CB -0.309 31.405 31.700 0.023 0.000 1.006 61 P HA 0.067 nan 4.420 nan 0.000 0.268 61 P C -0.619 176.693 177.300 0.020 0.000 1.208 61 P CA 0.369 63.479 63.100 0.017 0.000 0.777 61 P CB 0.294 32.000 31.700 0.010 0.000 0.875 62 Q N 1.498 121.308 119.800 0.017 0.000 2.377 62 Q HA 0.280 4.620 4.340 -0.000 0.000 0.271 62 Q C -0.319 175.687 176.000 0.011 0.000 1.077 62 Q CA -0.662 55.154 55.803 0.021 0.000 0.820 62 Q CB 1.095 29.852 28.738 0.031 0.000 1.347 62 Q HN 0.252 nan 8.270 nan 0.000 0.444 63 N N 1.443 120.150 118.700 0.011 0.000 3.103 63 N HA 0.123 4.863 4.740 -0.000 0.000 0.305 63 N C -0.702 174.809 175.510 0.001 0.000 1.232 63 N CA 0.157 53.209 53.050 0.004 0.000 1.190 63 N CB -0.117 38.372 38.487 0.004 0.000 1.461 63 N HN 0.338 nan 8.380 nan 0.000 0.538 64 V N -1.605 118.308 119.914 -0.001 0.000 2.735 64 V HA 0.659 4.779 4.120 -0.000 0.000 0.310 64 V C 0.677 176.766 176.094 -0.009 0.000 1.061 64 V CA -1.027 61.270 62.300 -0.006 0.000 0.913 64 V CB 1.349 33.168 31.823 -0.006 0.000 1.005 64 V HN 0.300 nan 8.190 nan 0.000 0.428 65 T N -0.193 114.354 114.554 -0.012 0.000 2.766 65 T HA 0.214 4.564 4.350 -0.000 0.000 0.295 65 T C 0.660 175.352 174.700 -0.014 0.000 1.024 65 T CA 0.438 62.531 62.100 -0.012 0.000 1.018 65 T CB 0.688 69.548 68.868 -0.012 0.000 1.002 65 T HN 0.734 nan 8.240 nan 0.000 0.532 66 D N 0.927 121.319 120.400 -0.014 0.000 2.104 66 D HA -0.067 4.573 4.640 -0.000 0.000 0.194 66 D C 2.379 178.670 176.300 -0.015 0.000 0.994 66 D CA 1.821 55.812 54.000 -0.015 0.000 0.830 66 D CB -0.900 39.892 40.800 -0.013 0.000 0.959 66 D HN 0.744 nan 8.370 nan 0.000 0.452 67 A N 0.862 123.675 122.820 -0.013 0.000 1.902 67 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 67 A C 2.091 179.666 177.584 -0.015 0.000 1.181 67 A CA 1.657 53.687 52.037 -0.012 0.000 0.623 67 A CB -0.566 18.427 19.000 -0.012 0.000 0.818 67 A HN 0.222 nan 8.150 nan 0.000 0.443 68 E N -0.354 119.835 120.200 -0.017 0.000 2.072 68 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 68 E C 2.320 178.909 176.600 -0.018 0.000 0.985 68 E CA 0.896 57.284 56.400 -0.021 0.000 0.801 68 E CB -0.289 29.398 29.700 -0.023 0.000 0.750 68 E HN 0.617 nan 8.360 nan 0.000 0.452 69 A N 1.529 124.338 122.820 -0.019 0.000 1.940 69 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 69 A C 1.933 179.503 177.584 -0.023 0.000 1.176 69 A CA 1.520 53.543 52.037 -0.024 0.000 0.631 69 A CB -0.258 18.723 19.000 -0.031 0.000 0.814 69 A HN 0.046 nan 8.150 nan 0.000 0.446 70 K N -1.250 119.140 120.400 -0.017 0.000 2.155 70 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 70 K C 2.330 178.932 176.600 0.002 0.000 1.052 70 K CA 1.324 57.605 56.287 -0.011 0.000 0.948 70 K CB -0.071 32.424 32.500 -0.008 0.000 0.728 70 K HN 0.483 nan 8.250 nan 0.000 0.448 71 Q N 1.220 121.022 119.800 0.004 0.000 2.079 71 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 71 Q C 1.846 177.878 176.000 0.054 0.000 0.974 71 Q CA 1.252 57.066 55.803 0.018 0.000 0.840 71 Q CB -0.043 28.692 28.738 -0.005 0.000 0.898 71 Q HN 0.226 nan 8.270 nan 0.000 0.430 72 L N -0.425 120.819 121.223 0.036 0.000 2.046 72 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 72 L C 2.385 179.290 176.870 0.059 0.000 1.077 72 L CA 1.098 55.987 54.840 0.082 0.000 0.747 72 L CB -0.723 41.349 42.059 0.022 0.000 0.896 72 L HN 0.303 nan 8.230 nan 0.000 0.432 73 A N -0.508 122.308 122.820 -0.007 0.000 1.858 73 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 73 A C 2.221 179.790 177.584 -0.025 0.000 1.190 73 A CA 1.671 53.681 52.037 -0.045 0.000 0.617 73 A CB -0.582 18.392 19.000 -0.044 0.000 0.827 73 A HN 0.461 nan 8.150 nan 0.000 0.443 74 Q N -2.030 117.781 119.800 0.018 0.000 2.096 74 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 74 Q C 1.942 177.975 176.000 0.055 0.000 0.982 74 Q CA 1.866 57.688 55.803 0.032 0.000 0.850 74 Q CB -0.304 28.461 28.738 0.045 0.000 0.901 74 Q HN 0.913 nan 8.270 nan 0.000 0.422 75 W N 1.325 122.572 121.300 -0.089 0.000 2.354 75 W HA -0.164 4.496 4.660 -0.000 0.000 0.315 75 W C 1.631 178.077 176.519 -0.123 0.000 1.206 75 W CA 1.236 58.522 57.345 -0.100 0.000 1.290 75 W CB -0.511 28.875 29.460 -0.125 0.000 1.152 75 W HN 0.007 nan 8.180 nan 0.000 0.489 76 I N 0.667 120.912 120.570 -0.542 0.000 2.163 76 I HA -0.369 3.800 4.170 -0.000 0.000 0.243 76 I C 2.482 178.345 176.117 -0.423 0.000 1.085 76 I CA 1.674 62.497 61.300 -0.795 0.000 1.347 76 I CB -0.759 36.865 38.000 -0.628 0.000 1.044 76 I HN 0.003 nan 8.210 nan 0.000 0.408 77 L N 0.268 121.364 121.223 -0.210 0.000 2.265 77 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 77 L C 2.536 179.350 176.870 -0.094 0.000 1.117 77 L CA 1.378 56.164 54.840 -0.089 0.000 0.782 77 L CB -0.559 41.488 42.059 -0.020 0.000 0.914 77 L HN 0.373 nan 8.230 nan 0.000 0.441 78 S N -0.913 114.705 115.700 -0.137 0.000 2.562 78 S HA 0.098 4.568 4.470 -0.000 0.000 0.221 78 S C 0.930 175.461 174.600 -0.115 0.000 0.975 78 S CA -0.259 57.888 58.200 -0.088 0.000 0.918 78 S CB -0.385 62.798 63.200 -0.029 0.000 0.772 78 S HN 0.206 nan 8.310 nan 0.000 0.531 79 I N 0.000 120.447 120.570 -0.204 0.000 2.984 79 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 79 I CA 0.000 61.193 61.300 -0.178 0.000 1.566 79 I CB 0.000 37.834 38.000 -0.277 0.000 1.214 79 I HN 0.000 nan 8.210 nan 0.000 0.494