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 1qrv_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDKPKRPLSA YMLWLNSARE SIKRENPGIK VTEVAKRGGE LWRAMKDKSE DATA SEQUENCE WEAKAAKAKD DYDRAVKEFE ANG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.604 174.600 0.007 0.000 0.000 2 S CA 0.000 58.207 58.200 0.012 0.000 0.000 2 S CB 0.000 63.207 63.200 0.011 0.000 0.000 3 D N 1.100 121.503 120.400 0.005 0.000 2.335 3 D HA 0.106 4.769 4.640 0.038 0.000 0.284 3 D C 0.759 176.917 176.300 -0.237 0.000 1.096 3 D CA 0.461 54.453 54.000 -0.014 0.000 0.844 3 D CB 0.377 41.248 40.800 0.120 0.000 1.454 3 D HN 0.657 nan 8.370 nan 0.000 0.526 4 K N 1.355 121.522 120.400 -0.389 0.000 2.286 4 K HA 0.246 4.589 4.320 0.038 0.000 0.256 4 K C -2.339 173.972 176.600 -0.481 0.000 0.999 4 K CA -0.902 54.829 56.287 -0.927 0.000 0.908 4 K CB -0.307 31.879 32.500 -0.524 0.000 0.981 4 K HN -0.203 nan 8.250 nan 0.000 0.500 5 P HA 0.006 nan 4.420 nan 0.000 0.265 5 P C -0.841 176.501 177.300 0.070 0.000 1.187 5 P CA 0.324 63.371 63.100 -0.088 0.000 0.766 5 P CB 0.320 32.011 31.700 -0.015 0.000 0.820 6 K N 3.301 123.721 120.400 0.033 0.000 2.326 6 K HA 0.146 4.489 4.320 0.038 0.000 0.275 6 K C 0.512 177.042 176.600 -0.117 0.000 1.018 6 K CA -0.298 55.972 56.287 -0.027 0.000 0.962 6 K CB -0.030 32.444 32.500 -0.044 0.000 0.953 6 K HN 0.438 nan 8.250 nan 0.000 0.475 7 R N 2.639 122.991 120.500 -0.247 0.000 2.640 7 R HA 0.064 4.427 4.340 0.038 0.000 0.270 7 R C -1.794 174.230 176.300 -0.459 0.000 1.024 7 R CA -1.018 54.737 56.100 -0.574 0.000 1.085 7 R CB 0.282 30.373 30.300 -0.348 0.000 0.963 7 R HN 0.675 nan 8.270 nan 0.000 0.426 8 P HA 0.024 nan 4.420 nan 0.000 0.271 8 P C -0.461 176.745 177.300 -0.157 0.000 1.218 8 P CA 0.037 62.986 63.100 -0.251 0.000 0.780 8 P CB 0.658 32.252 31.700 -0.176 0.000 0.901 9 L N 1.689 122.862 121.223 -0.083 0.000 2.371 9 L HA 0.174 4.537 4.340 0.038 0.000 0.272 9 L C 1.565 178.421 176.870 -0.023 0.000 1.124 9 L CA -0.474 54.329 54.840 -0.062 0.000 0.816 9 L CB 0.739 42.761 42.059 -0.061 0.000 1.129 9 L HN 0.524 nan 8.230 nan 0.000 0.448 10 S N 1.849 117.536 115.700 -0.021 0.000 2.606 10 S HA 0.204 4.697 4.470 0.038 0.000 0.257 10 S C 1.177 175.799 174.600 0.038 0.000 1.327 10 S CA -0.092 58.121 58.200 0.023 0.000 0.984 10 S CB 1.192 64.409 63.200 0.028 0.000 0.941 10 S HN 0.701 nan 8.310 nan 0.000 0.576 11 A N 0.488 123.381 122.820 0.122 0.000 1.902 11 A HA -0.048 4.295 4.320 0.038 0.000 0.217 11 A C 1.979 179.494 177.584 -0.116 0.000 1.181 11 A CA 1.759 53.931 52.037 0.224 0.000 0.623 11 A CB -1.433 17.852 19.000 0.474 0.000 0.818 11 A HN 1.056 nan 8.150 nan 0.000 0.443 12 Y N -0.280 119.671 120.300 -0.582 0.000 2.200 12 Y HA -0.180 4.315 4.550 -0.091 0.000 0.290 12 Y C 2.263 177.799 175.900 -0.606 0.000 1.137 12 Y CA 2.038 59.379 58.100 -1.266 0.000 1.163 12 Y CB -0.213 37.505 38.460 -1.235 0.000 0.988 12 Y HN 0.199 nan 8.280 nan 0.000 0.518 13 M N -0.254 119.040 119.600 -0.510 0.000 2.175 13 M HA -0.151 4.352 4.480 0.038 0.000 0.264 13 M C 2.217 178.264 176.300 -0.420 0.000 1.063 13 M CA 1.330 56.346 55.300 -0.474 0.000 1.119 13 M CB -1.084 31.391 32.600 -0.208 0.000 1.377 13 M HN 0.404 nan 8.290 nan 0.000 0.415 14 L N -1.939 119.122 121.223 -0.270 0.000 2.056 14 L HA -0.219 4.144 4.340 0.038 0.000 0.207 14 L C 2.426 179.032 176.870 -0.440 0.000 1.078 14 L CA 1.263 56.009 54.840 -0.157 0.000 0.749 14 L CB -0.698 41.444 42.059 0.138 0.000 0.901 14 L HN 0.401 nan 8.230 nan 0.000 0.433 15 W N 0.516 121.259 121.300 -0.928 0.000 2.358 15 W HA -0.214 4.452 4.660 0.011 0.000 0.303 15 W C 2.286 178.277 176.519 -0.880 0.000 1.208 15 W CA 1.273 57.727 57.345 -1.484 0.000 1.274 15 W CB -0.203 28.341 29.460 -1.527 0.000 1.138 15 W HN -0.022 nan 8.180 nan 0.000 0.515 16 L N 0.940 121.437 121.223 -1.210 0.000 2.017 16 L HA -0.247 4.116 4.340 0.038 0.000 0.208 16 L C 1.999 178.352 176.870 -0.862 0.000 1.073 16 L CA 2.358 56.429 54.840 -1.283 0.000 0.745 16 L CB -0.910 40.558 42.059 -0.985 0.000 0.894 16 L HN 0.132 nan 8.230 nan 0.000 0.432 17 N N -0.640 117.694 118.700 -0.611 0.000 2.104 17 N HA -0.221 4.542 4.740 0.038 0.000 0.190 17 N C 1.860 177.144 175.510 -0.376 0.000 1.024 17 N CA 1.580 54.393 53.050 -0.395 0.000 0.853 17 N CB -0.058 38.268 38.487 -0.268 0.000 1.008 17 N HN 0.407 nan 8.380 nan 0.000 0.424 18 S N 0.058 115.492 115.700 -0.442 0.000 2.428 18 S HA 0.100 4.593 4.470 0.038 0.000 0.230 18 S C 1.814 176.198 174.600 -0.360 0.000 1.014 18 S CA 0.648 58.672 58.200 -0.294 0.000 0.957 18 S CB 0.066 63.194 63.200 -0.121 0.000 0.784 18 S HN 0.325 nan 8.310 nan 0.000 0.499 19 A N 1.415 123.831 122.820 -0.674 0.000 2.169 19 A HA 0.356 4.699 4.320 0.038 0.000 0.210 19 A C 2.062 179.392 177.584 -0.423 0.000 1.168 19 A CA 0.369 52.050 52.037 -0.592 0.000 0.813 19 A CB -0.503 17.881 19.000 -1.028 0.000 0.861 19 A HN 0.508 nan 8.150 nan 0.000 0.481 20 R N 0.487 120.728 120.500 -0.433 0.000 2.143 20 R HA -0.232 4.131 4.340 0.038 0.000 0.239 20 R C 1.634 177.830 176.300 -0.174 0.000 1.126 20 R CA 2.190 58.119 56.100 -0.284 0.000 0.927 20 R CB -0.258 29.890 30.300 -0.253 0.000 0.860 20 R HN 0.375 nan 8.270 nan 0.000 0.433 21 E N 0.158 120.270 120.200 -0.146 0.000 2.160 21 E HA -0.170 4.203 4.350 0.038 0.000 0.195 21 E C 1.903 178.460 176.600 -0.072 0.000 0.991 21 E CA 1.384 57.729 56.400 -0.093 0.000 0.810 21 E CB -0.379 29.276 29.700 -0.076 0.000 0.742 21 E HN 0.375 nan 8.360 nan 0.000 0.466 22 S N 0.378 116.028 115.700 -0.083 0.000 2.345 22 S HA -0.078 4.415 4.470 0.038 0.000 0.220 22 S C 2.108 176.689 174.600 -0.032 0.000 1.031 22 S CA 0.692 58.866 58.200 -0.044 0.000 0.996 22 S CB -0.201 62.980 63.200 -0.033 0.000 0.882 22 S HN 0.184 nan 8.310 nan 0.000 0.445 23 I N 1.328 121.866 120.570 -0.052 0.000 2.264 23 I HA -0.216 3.977 4.170 0.038 0.000 0.248 23 I C 2.612 178.715 176.117 -0.023 0.000 1.111 23 I CA 1.448 62.733 61.300 -0.025 0.000 1.382 23 I CB -0.271 37.700 38.000 -0.048 0.000 1.060 23 I HN 0.316 nan 8.210 nan 0.000 0.418 24 K N 0.674 121.048 120.400 -0.042 0.000 2.097 24 K HA -0.162 4.181 4.320 0.038 0.000 0.205 24 K C 2.125 178.713 176.600 -0.020 0.000 1.050 24 K CA 1.345 57.613 56.287 -0.032 0.000 0.938 24 K CB -0.135 32.339 32.500 -0.044 0.000 0.718 24 K HN 0.443 nan 8.250 nan 0.000 0.442 25 R N 0.632 121.121 120.500 -0.018 0.000 2.240 25 R HA 0.013 4.376 4.340 0.038 0.000 0.203 25 R C 1.149 177.448 176.300 -0.001 0.000 1.011 25 R CA 0.884 56.978 56.100 -0.010 0.000 1.007 25 R CB -0.063 30.231 30.300 -0.010 0.000 0.911 25 R HN 0.158 nan 8.270 nan 0.000 0.468 26 E N 0.931 121.132 120.200 0.003 0.000 2.481 26 E HA 0.057 4.430 4.350 0.038 0.000 0.195 26 E C -0.295 176.312 176.600 0.012 0.000 1.047 26 E CA 0.235 56.642 56.400 0.012 0.000 0.867 26 E CB 0.218 29.931 29.700 0.022 0.000 0.858 26 E HN 0.412 nan 8.360 nan 0.000 0.513 27 N N 1.537 120.241 118.700 0.007 0.000 2.725 27 N HA 0.196 4.959 4.740 0.038 0.000 0.248 27 N C -2.888 172.623 175.510 0.001 0.000 1.402 27 N CA -1.112 51.942 53.050 0.007 0.000 0.766 27 N CB 1.622 40.115 38.487 0.010 0.000 1.223 27 N HN -0.103 nan 8.380 nan 0.000 0.515 28 P HA -0.004 nan 4.420 nan 0.000 0.263 28 P C 1.132 178.430 177.300 -0.003 0.000 1.175 28 P CA 1.047 64.145 63.100 -0.003 0.000 0.761 28 P CB 0.464 32.163 31.700 -0.001 0.000 0.794 29 G N 2.786 111.582 108.800 -0.006 0.000 2.189 29 G HA2 -0.331 3.652 3.960 0.038 0.000 0.267 29 G HA3 -0.331 3.652 3.960 0.038 0.000 0.267 29 G C 0.369 175.265 174.900 -0.007 0.000 0.975 29 G CA -0.028 45.068 45.100 -0.007 0.000 0.644 29 G HN 0.662 nan 8.290 nan 0.000 0.537 30 I N 1.304 121.870 120.570 -0.006 0.000 2.826 30 I HA 0.149 4.342 4.170 0.038 0.000 0.295 30 I C 0.630 176.741 176.117 -0.010 0.000 1.213 30 I CA -0.091 61.206 61.300 -0.005 0.000 1.436 30 I CB 0.296 38.294 38.000 -0.003 0.000 1.348 30 I HN -0.012 nan 8.210 nan 0.000 0.570 31 K N 6.503 126.899 120.400 -0.007 0.000 2.107 31 K HA 0.122 4.465 4.320 0.038 0.000 0.251 31 K C 1.098 177.691 176.600 -0.012 0.000 1.012 31 K CA -0.215 56.067 56.287 -0.010 0.000 0.920 31 K CB 1.025 33.521 32.500 -0.006 0.000 1.033 31 K HN 0.597 nan 8.250 nan 0.000 0.478 32 V N -1.262 118.642 119.914 -0.017 0.000 2.392 32 V HA -0.257 3.886 4.120 0.038 0.000 0.249 32 V C 2.009 178.096 176.094 -0.010 0.000 1.059 32 V CA 2.345 64.632 62.300 -0.021 0.000 1.051 32 V CB -1.648 30.160 31.823 -0.026 0.000 0.658 32 V HN 0.866 nan 8.190 nan 0.000 0.455 33 T N -1.513 113.038 114.554 -0.004 0.000 2.915 33 T HA -0.097 4.276 4.350 0.038 0.000 0.269 33 T C 1.669 176.376 174.700 0.012 0.000 1.071 33 T CA 1.552 63.654 62.100 0.004 0.000 1.132 33 T CB -0.473 68.397 68.868 0.003 0.000 0.878 33 T HN 0.672 nan 8.240 nan 0.000 0.479 34 E N 0.666 120.872 120.200 0.010 0.000 2.230 34 E HA 0.054 4.427 4.350 0.038 0.000 0.192 34 E C 2.241 178.855 176.600 0.023 0.000 0.987 34 E CA 0.390 56.800 56.400 0.017 0.000 0.841 34 E CB -0.059 29.648 29.700 0.012 0.000 0.783 34 E HN 0.330 nan 8.360 nan 0.000 0.481 35 V N 1.441 121.360 119.914 0.009 0.000 2.358 35 V HA -0.231 3.912 4.120 0.038 0.000 0.246 35 V C 2.310 178.421 176.094 0.029 0.000 1.047 35 V CA 1.836 64.137 62.300 0.001 0.000 1.035 35 V CB -0.550 31.250 31.823 -0.037 0.000 0.658 35 V HN 0.297 nan 8.190 nan 0.000 0.452 36 A N 0.124 122.964 122.820 0.035 0.000 1.873 36 A HA -0.256 4.087 4.320 0.038 0.000 0.215 36 A C 2.319 179.968 177.584 0.109 0.000 1.186 36 A CA 2.174 54.258 52.037 0.079 0.000 0.616 36 A CB -0.501 18.532 19.000 0.055 0.000 0.823 36 A HN 0.530 nan 8.150 nan 0.000 0.442 37 K N -0.770 119.673 120.400 0.071 0.000 2.032 37 K HA -0.254 4.089 4.320 0.038 0.000 0.209 37 K C 2.270 178.930 176.600 0.100 0.000 1.048 37 K CA 1.891 58.219 56.287 0.069 0.000 0.927 37 K CB -0.171 32.356 32.500 0.045 0.000 0.712 37 K HN 0.233 nan 8.250 nan 0.000 0.441 38 R N 0.392 120.954 120.500 0.102 0.000 2.096 38 R HA -0.039 4.324 4.340 0.038 0.000 0.235 38 R C 2.154 178.589 176.300 0.226 0.000 1.127 38 R CA 1.913 58.090 56.100 0.130 0.000 0.968 38 R CB -1.137 29.221 30.300 0.098 0.000 0.861 38 R HN 0.439 nan 8.270 nan 0.000 0.440 39 G N -1.025 107.936 108.800 0.270 0.000 2.418 39 G HA2 -0.193 3.790 3.960 0.038 0.000 0.217 39 G HA3 -0.193 3.790 3.960 0.038 0.000 0.217 39 G C 1.553 176.790 174.900 0.561 0.000 1.158 39 G CA 0.698 46.105 45.100 0.512 0.000 0.771 39 G HN 0.513 nan 8.290 nan 0.000 0.545 40 G N 0.515 109.519 108.800 0.340 0.000 2.422 40 G HA2 -0.135 3.848 3.960 0.038 0.000 0.218 40 G HA3 -0.135 3.848 3.960 0.038 0.000 0.218 40 G C 1.604 176.613 174.900 0.181 0.000 1.146 40 G CA 1.140 46.361 45.100 0.203 0.000 0.769 40 G HN 0.525 nan 8.290 nan 0.000 0.547 41 E N -0.288 120.006 120.200 0.157 0.000 2.031 41 E HA -0.080 4.293 4.350 0.038 0.000 0.193 41 E C 2.547 179.199 176.600 0.087 0.000 0.994 41 E CA 0.608 57.069 56.400 0.102 0.000 0.800 41 E CB -0.129 29.626 29.700 0.091 0.000 0.752 41 E HN 0.188 nan 8.360 nan 0.000 0.447 42 L N 0.353 121.660 121.223 0.140 0.000 2.017 42 L HA -0.198 4.165 4.340 0.038 0.000 0.208 42 L C 2.131 178.922 176.870 -0.132 0.000 1.073 42 L CA 1.615 56.480 54.840 0.040 0.000 0.745 42 L CB -1.567 40.605 42.059 0.187 0.000 0.894 42 L HN 0.462 nan 8.230 nan 0.000 0.432 43 W N 1.304 122.397 121.300 -0.344 0.000 2.335 43 W HA -0.240 4.487 4.660 0.112 0.000 0.311 43 W C 2.608 179.011 176.519 -0.193 0.000 1.213 43 W CA 1.382 58.511 57.345 -0.358 0.000 1.274 43 W CB -0.067 29.347 29.460 -0.077 0.000 1.148 43 W HN 0.192 nan 8.180 nan 0.000 0.498 44 R N -0.102 120.374 120.500 -0.041 0.000 2.152 44 R HA -0.126 4.237 4.340 0.038 0.000 0.232 44 R C 2.208 178.404 176.300 -0.173 0.000 1.117 44 R CA 1.435 57.464 56.100 -0.119 0.000 0.981 44 R CB -0.543 29.739 30.300 -0.031 0.000 0.870 44 R HN 0.105 nan 8.270 nan 0.000 0.451 45 A N 0.481 123.209 122.820 -0.154 0.000 2.147 45 A HA 0.094 4.437 4.320 0.038 0.000 0.211 45 A C 1.104 178.575 177.584 -0.188 0.000 1.160 45 A CA -0.331 51.623 52.037 -0.138 0.000 0.781 45 A CB -0.025 18.929 19.000 -0.076 0.000 0.842 45 A HN 0.196 nan 8.150 nan 0.000 0.475 46 M N 0.701 120.123 119.600 -0.297 0.000 2.290 46 M HA 0.003 4.506 4.480 0.038 0.000 0.356 46 M C 1.280 177.427 176.300 -0.254 0.000 1.448 46 M CA 0.232 55.346 55.300 -0.310 0.000 0.993 46 M CB 0.802 33.093 32.600 -0.514 0.000 1.934 46 M HN 0.266 nan 8.290 nan 0.000 0.461 47 K N 3.436 123.743 120.400 -0.155 0.000 2.002 47 K HA -0.092 4.251 4.320 0.038 0.000 0.209 47 K C -0.056 176.471 176.600 -0.122 0.000 1.048 47 K CA 1.732 57.949 56.287 -0.116 0.000 0.930 47 K CB 0.204 32.663 32.500 -0.069 0.000 0.714 47 K HN 0.704 nan 8.250 nan 0.000 0.438 48 D N -0.472 119.865 120.400 -0.106 0.000 2.505 48 D HA 0.211 4.874 4.640 0.038 0.000 0.250 48 D C -0.530 175.730 176.300 -0.066 0.000 1.164 48 D CA -0.214 53.736 54.000 -0.083 0.000 0.870 48 D CB 1.282 42.054 40.800 -0.046 0.000 1.160 48 D HN 0.093 nan 8.370 nan 0.000 0.549 49 K N 0.808 121.148 120.400 -0.100 0.000 2.379 49 K HA -0.006 4.337 4.320 0.038 0.000 0.194 49 K C 1.924 178.591 176.600 0.111 0.000 1.031 49 K CA 0.217 56.496 56.287 -0.014 0.000 1.037 49 K CB 0.361 32.733 32.500 -0.213 0.000 0.824 49 K HN 0.347 nan 8.250 nan 0.000 0.516 50 S N 1.650 117.367 115.700 0.028 0.000 2.392 50 S HA -0.297 4.196 4.470 0.038 0.000 0.232 50 S C 1.991 176.592 174.600 0.002 0.000 1.041 50 S CA 1.581 59.795 58.200 0.024 0.000 1.026 50 S CB -0.247 62.948 63.200 -0.009 0.000 0.845 50 S HN 0.386 nan 8.310 nan 0.000 0.465 51 E N 0.059 120.211 120.200 -0.081 0.000 2.072 51 E HA -0.108 4.265 4.350 0.038 0.000 0.191 51 E C 1.665 178.136 176.600 -0.215 0.000 0.985 51 E CA 1.115 57.385 56.400 -0.217 0.000 0.801 51 E CB -0.221 29.237 29.700 -0.404 0.000 0.750 51 E HN 0.817 nan 8.360 nan 0.000 0.452 52 W N 1.058 122.449 121.300 0.151 0.000 2.402 52 W HA -0.076 4.618 4.660 0.057 0.000 0.286 52 W C 2.172 178.807 176.519 0.194 0.000 1.221 52 W CA 0.664 58.144 57.345 0.225 0.000 1.257 52 W CB 0.110 29.817 29.460 0.412 0.000 1.120 52 W HN 0.153 nan 8.180 nan 0.000 0.551 53 E N 0.152 120.550 120.200 0.329 0.000 2.106 53 E HA -0.153 4.220 4.350 0.038 0.000 0.192 53 E C 2.332 179.020 176.600 0.147 0.000 0.984 53 E CA 1.179 57.720 56.400 0.235 0.000 0.806 53 E CB -0.394 29.412 29.700 0.177 0.000 0.750 53 E HN 0.226 nan 8.360 nan 0.000 0.458 54 A N 1.717 124.592 122.820 0.092 0.000 1.902 54 A HA -0.216 4.127 4.320 0.038 0.000 0.217 54 A C 1.915 179.537 177.584 0.063 0.000 1.181 54 A CA 1.396 53.464 52.037 0.052 0.000 0.623 54 A CB -0.253 18.750 19.000 0.006 0.000 0.818 54 A HN 0.042 nan 8.150 nan 0.000 0.443 55 K N -0.236 120.211 120.400 0.078 0.000 2.097 55 K HA -0.033 4.310 4.320 0.038 0.000 0.206 55 K C 2.254 178.930 176.600 0.126 0.000 1.049 55 K CA 1.047 57.392 56.287 0.097 0.000 0.933 55 K CB -0.291 32.289 32.500 0.133 0.000 0.717 55 K HN 0.444 nan 8.250 nan 0.000 0.442 56 A N 1.624 124.540 122.820 0.161 0.000 1.898 56 A HA -0.048 4.295 4.320 0.038 0.000 0.216 56 A C 2.399 180.043 177.584 0.099 0.000 1.181 56 A CA 1.619 53.737 52.037 0.135 0.000 0.620 56 A CB -0.595 18.503 19.000 0.163 0.000 0.819 56 A HN 0.304 nan 8.150 nan 0.000 0.442 57 A N -0.162 122.716 122.820 0.096 0.000 1.902 57 A HA -0.168 4.175 4.320 0.038 0.000 0.217 57 A C 2.145 179.772 177.584 0.071 0.000 1.181 57 A CA 1.955 54.038 52.037 0.078 0.000 0.623 57 A CB -0.432 18.609 19.000 0.068 0.000 0.818 57 A HN 0.534 nan 8.150 nan 0.000 0.443 58 K N -0.340 120.099 120.400 0.066 0.000 2.097 58 K HA -0.026 4.317 4.320 0.038 0.000 0.205 58 K C 2.092 178.733 176.600 0.068 0.000 1.050 58 K CA 1.057 57.379 56.287 0.058 0.000 0.938 58 K CB -0.281 32.247 32.500 0.046 0.000 0.718 58 K HN 0.364 nan 8.250 nan 0.000 0.442 59 A N 1.677 124.541 122.820 0.074 0.000 1.930 59 A HA -0.178 4.165 4.320 0.038 0.000 0.217 59 A C 2.022 179.668 177.584 0.103 0.000 1.175 59 A CA 1.607 53.689 52.037 0.075 0.000 0.627 59 A CB -0.413 18.622 19.000 0.058 0.000 0.815 59 A HN 0.364 nan 8.150 nan 0.000 0.443 60 K N -0.383 120.077 120.400 0.100 0.000 2.057 60 K HA -0.214 4.129 4.320 0.038 0.000 0.207 60 K C 1.331 178.034 176.600 0.170 0.000 1.049 60 K CA 1.787 58.160 56.287 0.143 0.000 0.931 60 K CB -0.237 32.328 32.500 0.108 0.000 0.714 60 K HN 0.335 nan 8.250 nan 0.000 0.440 61 D N 1.192 121.658 120.400 0.109 0.000 2.097 61 D HA -0.158 4.505 4.640 0.038 0.000 0.195 61 D C 1.568 177.913 176.300 0.075 0.000 0.989 61 D CA 1.290 55.337 54.000 0.080 0.000 0.827 61 D CB -0.356 40.478 40.800 0.056 0.000 0.966 61 D HN 0.282 nan 8.370 nan 0.000 0.456 62 D N -0.613 119.838 120.400 0.086 0.000 2.144 62 D HA -0.176 4.487 4.640 0.038 0.000 0.199 62 D C 1.930 178.286 176.300 0.094 0.000 0.984 62 D CA 0.644 54.688 54.000 0.074 0.000 0.834 62 D CB -0.454 40.390 40.800 0.074 0.000 0.955 62 D HN 0.312 nan 8.370 nan 0.000 0.465 63 Y N 2.023 122.328 120.300 0.009 0.000 2.163 63 Y HA -0.178 4.407 4.550 0.059 0.000 0.288 63 Y C 1.663 177.568 175.900 0.008 0.000 1.136 63 Y CA 1.592 59.692 58.100 0.001 0.000 1.147 63 Y CB -0.220 38.239 38.460 -0.001 0.000 0.987 63 Y HN -0.205 nan 8.280 nan 0.000 0.509 64 D N -0.045 120.294 120.400 -0.102 0.000 2.123 64 D HA -0.164 4.499 4.640 0.038 0.000 0.196 64 D C 2.311 178.514 176.300 -0.160 0.000 0.992 64 D CA 1.311 55.198 54.000 -0.188 0.000 0.833 64 D CB -0.304 40.488 40.800 -0.015 0.000 0.954 64 D HN 0.344 nan 8.370 nan 0.000 0.455 65 R N 0.309 120.764 120.500 -0.075 0.000 2.073 65 R HA -0.060 4.303 4.340 0.038 0.000 0.234 65 R C 2.215 178.477 176.300 -0.062 0.000 1.134 65 R CA 1.247 57.320 56.100 -0.046 0.000 0.952 65 R CB -0.273 30.022 30.300 -0.009 0.000 0.850 65 R HN 0.116 nan 8.270 nan 0.000 0.433 66 A N 0.302 123.071 122.820 -0.086 0.000 1.978 66 A HA -0.114 4.229 4.320 0.038 0.000 0.220 66 A C 2.243 179.767 177.584 -0.100 0.000 1.170 66 A CA 1.353 53.346 52.037 -0.073 0.000 0.636 66 A CB -0.339 18.625 19.000 -0.060 0.000 0.810 66 A HN 0.160 nan 8.150 nan 0.000 0.448 67 V N -0.290 119.481 119.914 -0.239 0.000 2.548 67 V HA -0.201 3.942 4.120 0.038 0.000 0.249 67 V C 2.368 178.451 176.094 -0.018 0.000 1.055 67 V CA 2.153 64.344 62.300 -0.182 0.000 1.065 67 V CB -0.540 31.039 31.823 -0.406 0.000 0.681 67 V HN 0.542 nan 8.190 nan 0.000 0.462 68 K N -0.054 120.320 120.400 -0.044 0.000 2.057 68 K HA -0.156 4.187 4.320 0.038 0.000 0.206 68 K C 2.159 178.770 176.600 0.018 0.000 1.050 68 K CA 1.493 57.774 56.287 -0.011 0.000 0.935 68 K CB -0.156 32.331 32.500 -0.021 0.000 0.715 68 K HN 0.522 nan 8.250 nan 0.000 0.439 69 E N 0.162 120.380 120.200 0.031 0.000 2.058 69 E HA -0.212 4.161 4.350 0.038 0.000 0.194 69 E C 1.859 178.510 176.600 0.085 0.000 0.997 69 E CA 1.153 57.582 56.400 0.049 0.000 0.801 69 E CB -0.186 29.547 29.700 0.055 0.000 0.746 69 E HN 0.209 nan 8.360 nan 0.000 0.450 70 F N 1.672 121.596 119.950 -0.044 0.000 2.269 70 F HA -0.135 4.419 4.527 0.044 0.000 0.301 70 F C 1.551 177.333 175.800 -0.029 0.000 1.082 70 F CA 1.347 59.327 58.000 -0.034 0.000 1.360 70 F CB 0.231 39.207 39.000 -0.041 0.000 1.041 70 F HN -0.090 nan 8.300 nan 0.000 0.512 71 E N -0.989 119.212 120.200 0.002 0.000 2.501 71 E HA 0.224 4.597 4.350 0.038 0.000 0.201 71 E C 1.898 178.460 176.600 -0.065 0.000 1.016 71 E CA 0.310 56.666 56.400 -0.073 0.000 0.920 71 E CB 0.181 29.884 29.700 0.005 0.000 1.023 71 E HN 0.356 nan 8.360 nan 0.000 0.474 72 A N 1.509 124.299 122.820 -0.050 0.000 1.972 72 A HA -0.168 4.175 4.320 0.038 0.000 0.219 72 A C 1.697 179.250 177.584 -0.051 0.000 1.169 72 A CA 1.219 53.233 52.037 -0.038 0.000 0.635 72 A CB -0.108 18.880 19.000 -0.021 0.000 0.810 72 A HN 0.119 nan 8.150 nan 0.000 0.446 73 N N -0.479 118.174 118.700 -0.079 0.000 2.336 73 N HA 0.274 5.037 4.740 0.038 0.000 0.189 73 N C 0.950 176.413 175.510 -0.078 0.000 1.113 73 N CA 0.972 53.977 53.050 -0.074 0.000 0.858 73 N CB 0.200 38.636 38.487 -0.085 0.000 0.970 73 N HN 0.654 nan 8.380 nan 0.000 0.471 74 G N 0.000 108.748 108.800 -0.087 0.000 5.446 74 G HA2 0.000 3.983 3.960 0.038 0.000 0.244 74 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 74 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925