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 2a18_1_B DATA FIRST_RESID 4 DATA SEQUENCE QSAVGSIETI GFPGILAAAD AMVKAGRITI VGYIRAGSAR FTLNIRGDVQ DATA SEQUENCE EVKTAMAAGI DAINRTEGAD VKTWVIIPRP HENVVAVLPI DFSPEVEPFR DATA SEQUENCE EAAE 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.049 176.000 0.082 0.000 1.003 4 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 4 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 5 S N 0.433 116.211 115.700 0.129 0.000 2.593 5 S HA 0.702 5.164 4.470 -0.014 0.000 0.269 5 S C 0.610 175.270 174.600 0.100 0.000 1.334 5 S CA -0.095 58.181 58.200 0.126 0.000 1.015 5 S CB 1.071 64.386 63.200 0.191 0.000 0.912 5 S HN 0.687 nan 8.310 nan 0.000 0.541 6 A N 0.906 123.773 122.820 0.080 0.000 2.448 6 A HA 0.487 4.798 4.320 -0.014 0.000 0.239 6 A C 0.140 177.749 177.584 0.042 0.000 1.080 6 A CA -0.390 51.683 52.037 0.059 0.000 0.779 6 A CB -0.030 19.005 19.000 0.058 0.000 1.026 6 A HN 1.492 nan 8.150 nan 0.000 0.499 7 V N 1.077 121.010 119.914 0.031 0.000 2.540 7 V HA 0.749 4.860 4.120 -0.014 0.000 0.302 7 V C 0.345 176.462 176.094 0.038 0.000 1.035 7 V CA 0.362 62.668 62.300 0.011 0.000 0.873 7 V CB 1.616 33.433 31.823 -0.010 0.000 0.992 7 V HN 1.369 nan 8.190 nan 0.000 0.428 8 G N 3.358 112.179 108.800 0.036 0.000 2.461 8 G HA2 0.610 4.561 3.960 -0.014 0.000 0.323 8 G HA3 0.610 4.561 3.960 -0.014 0.000 0.323 8 G C -1.029 173.910 174.900 0.065 0.000 1.229 8 G CA -0.428 44.714 45.100 0.071 0.000 0.941 8 G HN 0.978 nan 8.290 nan 0.000 0.477 9 S N 1.186 116.952 115.700 0.109 0.000 2.614 9 S HA 0.695 5.157 4.470 -0.014 0.000 0.288 9 S C -1.081 173.612 174.600 0.155 0.000 1.137 9 S CA -0.625 57.634 58.200 0.099 0.000 0.992 9 S CB 1.000 64.244 63.200 0.072 0.000 1.026 9 S HN 0.647 nan 8.310 nan 0.000 0.486 10 I N 3.365 124.010 120.570 0.124 0.000 2.619 10 I HA 0.582 4.744 4.170 -0.014 0.000 0.292 10 I C -1.019 175.168 176.117 0.117 0.000 1.100 10 I CA -0.427 60.960 61.300 0.146 0.000 1.043 10 I CB 1.877 39.926 38.000 0.082 0.000 1.239 10 I HN 0.718 nan 8.210 nan 0.000 0.420 11 E N 4.508 124.785 120.200 0.128 0.000 2.272 11 E HA 0.511 4.852 4.350 -0.014 0.000 0.269 11 E C -1.544 175.121 176.600 0.107 0.000 0.877 11 E CA -0.427 56.040 56.400 0.112 0.000 0.755 11 E CB 2.145 31.899 29.700 0.089 0.000 1.192 11 E HN 0.579 nan 8.360 nan 0.000 0.422 12 T N 2.963 117.588 114.554 0.117 0.000 2.887 12 T HA 0.448 4.790 4.350 -0.014 0.000 0.292 12 T C -0.970 173.812 174.700 0.137 0.000 1.087 12 T CA -0.691 61.472 62.100 0.104 0.000 1.009 12 T CB 0.996 69.906 68.868 0.070 0.000 1.203 12 T HN 0.506 nan 8.240 nan 0.000 0.518 13 I N 2.422 123.060 120.570 0.114 0.000 2.352 13 I HA 0.569 4.731 4.170 -0.014 0.000 0.290 13 I C 0.362 176.582 176.117 0.171 0.000 1.036 13 I CA 0.880 62.261 61.300 0.134 0.000 1.336 13 I CB -0.085 37.967 38.000 0.087 0.000 1.407 13 I HN 1.041 nan 8.210 nan 0.000 0.497 14 G N 5.216 114.191 108.800 0.292 0.000 2.719 14 G HA2 -0.294 3.658 3.960 -0.014 0.000 0.686 14 G HA3 -0.294 3.658 3.960 -0.014 0.000 0.686 14 G C -0.386 174.647 174.900 0.221 0.000 1.201 14 G CA -0.040 45.233 45.100 0.289 0.000 0.768 14 G HN 0.751 nan 8.290 nan 0.000 0.629 15 F N 3.150 123.001 119.950 -0.164 0.000 2.163 15 F HA 0.132 4.652 4.527 -0.011 0.000 0.297 15 F C 0.404 176.021 175.800 -0.305 0.000 1.094 15 F CA 2.192 59.821 58.000 -0.619 0.000 1.290 15 F CB -0.504 37.983 39.000 -0.854 0.000 1.017 15 F HN 0.401 nan 8.300 nan 0.000 0.483 16 P HA -0.149 nan 4.420 nan 0.000 0.216 16 P C 1.746 178.917 177.300 -0.216 0.000 1.153 16 P CA 2.231 65.248 63.100 -0.138 0.000 0.858 16 P CB -0.543 31.144 31.700 -0.022 0.000 0.789 17 G N -0.665 108.045 108.800 -0.150 0.000 2.422 17 G HA2 -0.251 3.701 3.960 -0.014 0.000 0.218 17 G HA3 -0.251 3.701 3.960 -0.014 0.000 0.218 17 G C 1.489 176.277 174.900 -0.187 0.000 1.146 17 G CA 0.417 45.443 45.100 -0.123 0.000 0.769 17 G HN 0.221 nan 8.290 nan 0.000 0.547 18 I N 0.032 120.426 120.570 -0.293 0.000 2.500 18 I HA 0.061 4.223 4.170 -0.014 0.000 0.252 18 I C 2.348 178.192 176.117 -0.455 0.000 1.142 18 I CA 0.340 61.446 61.300 -0.323 0.000 1.451 18 I CB -0.043 37.797 38.000 -0.267 0.000 1.093 18 I HN 0.151 nan 8.210 nan 0.000 0.430 19 L N 0.770 121.590 121.223 -0.672 0.000 2.017 19 L HA -0.087 4.244 4.340 -0.014 0.000 0.208 19 L C 2.474 179.169 176.870 -0.292 0.000 1.073 19 L CA 2.281 56.796 54.840 -0.541 0.000 0.745 19 L CB -1.160 40.565 42.059 -0.558 0.000 0.894 19 L HN 0.215 nan 8.230 nan 0.000 0.432 20 A N -0.366 122.313 122.820 -0.234 0.000 1.902 20 A HA -0.095 4.217 4.320 -0.014 0.000 0.217 20 A C 2.462 179.964 177.584 -0.138 0.000 1.181 20 A CA 1.935 53.881 52.037 -0.153 0.000 0.623 20 A CB -1.241 17.687 19.000 -0.120 0.000 0.818 20 A HN 0.606 nan 8.150 nan 0.000 0.443 21 A N -0.079 122.654 122.820 -0.146 0.000 1.877 21 A HA 0.146 4.457 4.320 -0.014 0.000 0.216 21 A C 2.543 180.054 177.584 -0.122 0.000 1.186 21 A CA 2.232 54.196 52.037 -0.121 0.000 0.620 21 A CB -1.167 17.770 19.000 -0.105 0.000 0.822 21 A HN 1.114 nan 8.150 nan 0.000 0.443 22 A N -0.027 122.702 122.820 -0.151 0.000 1.873 22 A HA -0.292 4.020 4.320 -0.014 0.000 0.218 22 A C 1.883 179.392 177.584 -0.126 0.000 1.193 22 A CA 2.467 54.419 52.037 -0.143 0.000 0.629 22 A CB -0.914 17.974 19.000 -0.186 0.000 0.826 22 A HN 0.559 nan 8.150 nan 0.000 0.447 23 D N -0.929 119.394 120.400 -0.128 0.000 2.144 23 D HA 0.047 4.678 4.640 -0.014 0.000 0.200 23 D C 2.034 178.284 176.300 -0.084 0.000 0.978 23 D CA 1.445 55.382 54.000 -0.104 0.000 0.833 23 D CB -0.172 40.570 40.800 -0.098 0.000 0.961 23 D HN 0.360 nan 8.370 nan 0.000 0.470 24 A N -0.126 122.643 122.820 -0.085 0.000 1.898 24 A HA -0.114 4.197 4.320 -0.014 0.000 0.216 24 A C 2.251 179.794 177.584 -0.068 0.000 1.181 24 A CA 1.311 53.305 52.037 -0.072 0.000 0.620 24 A CB -0.560 18.394 19.000 -0.077 0.000 0.819 24 A HN 0.262 nan 8.150 nan 0.000 0.442 25 M N -1.156 118.399 119.600 -0.075 0.000 2.067 25 M HA -0.120 4.352 4.480 -0.014 0.000 0.260 25 M C 2.144 178.414 176.300 -0.050 0.000 1.069 25 M CA 1.676 56.937 55.300 -0.065 0.000 1.117 25 M CB -0.446 32.114 32.600 -0.067 0.000 1.334 25 M HN 0.272 nan 8.290 nan 0.000 0.407 26 V N 0.296 120.176 119.914 -0.057 0.000 2.626 26 V HA -0.211 3.901 4.120 -0.014 0.000 0.252 26 V C 1.964 178.041 176.094 -0.028 0.000 1.067 26 V CA 1.827 64.100 62.300 -0.045 0.000 1.081 26 V CB -0.374 31.401 31.823 -0.081 0.000 0.686 26 V HN 0.421 nan 8.190 nan 0.000 0.468 27 K N -0.300 120.079 120.400 -0.035 0.000 2.186 27 K HA 0.161 4.473 4.320 -0.014 0.000 0.202 27 K C 2.125 178.713 176.600 -0.020 0.000 1.052 27 K CA 1.084 57.357 56.287 -0.024 0.000 0.965 27 K CB -0.156 32.326 32.500 -0.030 0.000 0.746 27 K HN 0.517 nan 8.250 nan 0.000 0.457 28 A N 1.101 123.904 122.820 -0.027 0.000 1.975 28 A HA 0.142 4.454 4.320 -0.014 0.000 0.215 28 A C 1.103 178.676 177.584 -0.017 0.000 1.170 28 A CA 1.018 53.039 52.037 -0.026 0.000 0.656 28 A CB -0.023 18.954 19.000 -0.039 0.000 0.821 28 A HN 0.291 nan 8.150 nan 0.000 0.449 29 G N -0.550 108.242 108.800 -0.013 0.000 2.533 29 G HA2 0.500 4.451 3.960 -0.014 0.000 0.304 29 G HA3 0.500 4.451 3.960 -0.014 0.000 0.304 29 G C -0.321 174.588 174.900 0.014 0.000 1.263 29 G CA -1.041 44.059 45.100 -0.000 0.000 0.964 29 G HN 0.427 nan 8.290 nan 0.000 0.479 30 R N 0.366 120.881 120.500 0.025 0.000 2.878 30 R HA 0.322 4.654 4.340 -0.014 0.000 0.239 30 R C -0.285 176.051 176.300 0.059 0.000 1.515 30 R CA -0.193 55.933 56.100 0.042 0.000 1.210 30 R CB -0.740 29.584 30.300 0.041 0.000 1.209 30 R HN 0.418 nan 8.270 nan 0.000 0.610 31 I N -2.411 118.194 120.570 0.059 0.000 3.067 31 I HA 0.563 4.724 4.170 -0.014 0.000 0.312 31 I C -0.602 175.575 176.117 0.099 0.000 1.073 31 I CA -0.987 60.358 61.300 0.076 0.000 1.016 31 I CB 2.416 40.440 38.000 0.039 0.000 1.227 31 I HN 0.021 nan 8.210 nan 0.000 0.456 32 T N 3.770 118.404 114.554 0.133 0.000 2.812 32 T HA 0.597 4.938 4.350 -0.014 0.000 0.282 32 T C -0.094 174.634 174.700 0.047 0.000 0.990 32 T CA -0.171 62.022 62.100 0.154 0.000 0.960 32 T CB 0.804 69.892 68.868 0.366 0.000 0.948 32 T HN 0.447 nan 8.240 nan 0.000 0.438 33 I N 3.782 124.344 120.570 -0.015 0.000 2.436 33 I HA 0.068 4.229 4.170 -0.014 0.000 0.289 33 I C 1.565 177.674 176.117 -0.015 0.000 1.083 33 I CA -0.137 61.139 61.300 -0.042 0.000 1.372 33 I CB 0.917 38.863 38.000 -0.089 0.000 1.408 33 I HN 0.541 nan 8.210 nan 0.000 0.516 34 V N 2.915 122.808 119.914 -0.035 0.000 3.431 34 V HA 0.601 4.713 4.120 -0.014 0.000 0.253 34 V C 0.773 176.877 176.094 0.017 0.000 1.184 34 V CA 0.629 62.905 62.300 -0.040 0.000 1.104 34 V CB -0.233 31.475 31.823 -0.192 0.000 0.799 34 V HN 0.874 nan 8.190 nan 0.000 0.462 35 G N -0.291 108.538 108.800 0.048 0.000 2.322 35 G HA2 0.512 4.464 3.960 -0.014 0.000 0.295 35 G HA3 0.512 4.464 3.960 -0.014 0.000 0.295 35 G C -1.797 173.222 174.900 0.198 0.000 1.369 35 G CA -0.242 44.929 45.100 0.118 0.000 0.821 35 G HN 0.895 nan 8.290 nan 0.000 0.536 36 Y N -1.250 119.083 120.300 0.056 0.000 2.581 36 Y HA 0.864 5.406 4.550 -0.013 0.000 0.345 36 Y C -1.031 174.940 175.900 0.119 0.000 1.036 36 Y CA -1.652 56.505 58.100 0.094 0.000 1.042 36 Y CB 1.782 40.321 38.460 0.132 0.000 1.289 36 Y HN 0.540 nan 8.280 nan 0.000 0.471 37 I N 3.235 123.795 120.570 -0.017 0.000 2.465 37 I HA 0.427 4.589 4.170 -0.014 0.000 0.291 37 I C -0.508 175.591 176.117 -0.030 0.000 1.014 37 I CA -1.084 60.131 61.300 -0.142 0.000 1.093 37 I CB 2.074 40.037 38.000 -0.063 0.000 1.267 37 I HN 0.683 nan 8.210 nan 0.000 0.431 38 R N 5.021 125.431 120.500 -0.150 0.000 2.308 38 R HA 0.420 4.751 4.340 -0.014 0.000 0.325 38 R C 0.501 176.644 176.300 -0.262 0.000 1.161 38 R CA -0.005 55.945 56.100 -0.251 0.000 1.022 38 R CB 0.848 31.083 30.300 -0.108 0.000 1.091 38 R HN 0.900 nan 8.270 nan 0.000 0.497 39 A N 3.467 126.104 122.820 -0.306 0.000 2.169 39 A HA 0.257 4.569 4.320 -0.014 0.000 0.212 39 A C 0.844 178.329 177.584 -0.166 0.000 1.153 39 A CA 0.683 52.612 52.037 -0.179 0.000 0.756 39 A CB -0.006 18.921 19.000 -0.121 0.000 0.813 39 A HN 0.984 nan 8.150 nan 0.000 0.471 40 G N -2.201 106.465 108.800 -0.224 0.000 2.663 40 G HA2 0.218 4.170 3.960 -0.014 0.000 0.686 40 G HA3 0.218 4.170 3.960 -0.014 0.000 0.686 40 G C 0.249 175.071 174.900 -0.130 0.000 1.246 40 G CA -0.200 44.809 45.100 -0.151 0.000 0.795 40 G HN 1.384 nan 8.290 nan 0.000 0.627 41 S N -1.303 114.347 115.700 -0.083 0.000 3.587 41 S HA 0.088 4.549 4.470 -0.014 0.000 0.337 41 S C 2.087 176.665 174.600 -0.037 0.000 1.119 41 S CA 1.833 60.005 58.200 -0.046 0.000 0.976 41 S CB -1.514 61.667 63.200 -0.032 0.000 0.922 41 S HN 2.774 nan 8.310 nan 0.000 0.503 42 A N -1.320 121.460 122.820 -0.066 0.000 2.861 42 A HA -0.280 4.032 4.320 -0.014 0.000 0.261 42 A C 0.463 178.055 177.584 0.012 0.000 1.351 42 A CA 1.882 53.926 52.037 0.011 0.000 0.904 42 A CB -1.371 17.696 19.000 0.113 0.000 1.076 42 A HN 0.708 nan 8.150 nan 0.000 0.729 43 R N -1.545 118.869 120.500 -0.143 0.000 2.404 43 R HA 0.694 5.026 4.340 -0.014 0.000 0.291 43 R C -0.793 175.339 176.300 -0.281 0.000 1.025 43 R CA -0.195 55.865 56.100 -0.068 0.000 0.991 43 R CB 0.562 30.842 30.300 -0.033 0.000 1.053 43 R HN 0.304 nan 8.270 nan 0.000 0.479 44 F N -0.091 119.919 119.950 0.100 0.000 2.540 44 F HA 0.334 4.853 4.527 -0.013 0.000 0.317 44 F C 0.093 175.953 175.800 0.100 0.000 1.104 44 F CA -0.651 57.433 58.000 0.141 0.000 0.913 44 F CB 2.508 41.632 39.000 0.205 0.000 1.170 44 F HN 0.309 nan 8.300 nan 0.000 0.450 45 T N 4.043 118.755 114.554 0.264 0.000 2.824 45 T HA 0.614 4.955 4.350 -0.014 0.000 0.280 45 T C -1.235 173.583 174.700 0.197 0.000 0.995 45 T CA -0.509 61.692 62.100 0.169 0.000 1.009 45 T CB 1.630 70.552 68.868 0.090 0.000 0.955 45 T HN 0.368 nan 8.240 nan 0.000 0.452 46 L N 3.449 124.751 121.223 0.131 0.000 2.341 46 L HA 0.549 4.881 4.340 -0.014 0.000 0.278 46 L C -0.884 176.025 176.870 0.065 0.000 1.005 46 L CA -0.387 54.515 54.840 0.104 0.000 0.818 46 L CB 1.412 43.497 42.059 0.043 0.000 1.259 46 L HN 0.623 nan 8.230 nan 0.000 0.418 47 N N 5.427 124.157 118.700 0.050 0.000 2.342 47 N HA 0.722 5.453 4.740 -0.014 0.000 0.293 47 N C -1.147 174.352 175.510 -0.018 0.000 1.026 47 N CA -0.648 52.410 53.050 0.013 0.000 0.857 47 N CB 1.821 40.307 38.487 -0.002 0.000 1.256 47 N HN 0.586 nan 8.380 nan 0.000 0.484 48 I N -1.881 118.673 120.570 -0.027 0.000 2.892 48 I HA 0.698 4.859 4.170 -0.014 0.000 0.306 48 I C -0.869 175.209 176.117 -0.064 0.000 1.078 48 I CA -0.962 60.313 61.300 -0.042 0.000 1.032 48 I CB 1.900 39.891 38.000 -0.016 0.000 1.229 48 I HN 0.201 nan 8.210 nan 0.000 0.435 49 R N 2.678 123.135 120.500 -0.071 0.000 2.795 49 R HA 0.921 5.253 4.340 -0.014 0.000 0.275 49 R C -0.379 175.986 176.300 0.108 0.000 0.981 49 R CA -0.750 55.323 56.100 -0.046 0.000 0.917 49 R CB 1.770 31.873 30.300 -0.328 0.000 1.202 49 R HN 1.162 nan 8.270 nan 0.000 0.469 50 G N 0.358 109.244 108.800 0.143 0.000 2.341 50 G HA2 0.009 3.960 3.960 -0.014 0.000 0.293 50 G HA3 0.009 3.960 3.960 -0.014 0.000 0.293 50 G C -1.724 173.237 174.900 0.103 0.000 1.298 50 G CA -0.938 44.248 45.100 0.144 0.000 0.868 50 G HN 0.546 nan 8.290 nan 0.000 0.540 51 D N -0.940 119.508 120.400 0.080 0.000 2.472 51 D HA 0.218 4.850 4.640 -0.014 0.000 0.237 51 D C 1.663 177.994 176.300 0.052 0.000 1.141 51 D CA 0.599 54.634 54.000 0.059 0.000 0.875 51 D CB 1.641 42.468 40.800 0.045 0.000 1.192 51 D HN 0.678 nan 8.370 nan 0.000 0.450 52 V N 3.186 123.129 119.914 0.048 0.000 2.324 52 V HA -0.276 3.836 4.120 -0.014 0.000 0.250 52 V C 1.808 177.926 176.094 0.040 0.000 1.060 52 V CA 1.909 64.237 62.300 0.047 0.000 1.042 52 V CB -0.410 31.440 31.823 0.045 0.000 0.650 52 V HN 0.654 nan 8.190 nan 0.000 0.450 53 Q N -0.894 118.926 119.800 0.033 0.000 2.172 53 Q HA -0.127 4.204 4.340 -0.014 0.000 0.200 53 Q C 2.204 178.215 176.000 0.018 0.000 0.964 53 Q CA 1.300 57.118 55.803 0.024 0.000 0.855 53 Q CB -0.288 28.462 28.738 0.021 0.000 0.918 53 Q HN 0.675 nan 8.270 nan 0.000 0.444 54 E N 0.421 120.635 120.200 0.023 0.000 2.106 54 E HA -0.079 4.262 4.350 -0.014 0.000 0.192 54 E C 2.263 178.872 176.600 0.014 0.000 0.984 54 E CA 0.617 57.029 56.400 0.019 0.000 0.806 54 E CB -0.132 29.586 29.700 0.030 0.000 0.750 54 E HN 0.120 nan 8.360 nan 0.000 0.458 55 V N 1.746 121.675 119.914 0.024 0.000 2.407 55 V HA -0.240 3.872 4.120 -0.014 0.000 0.248 55 V C 2.298 178.393 176.094 0.003 0.000 1.055 55 V CA 1.644 63.956 62.300 0.021 0.000 1.049 55 V CB -0.389 31.458 31.823 0.040 0.000 0.662 55 V HN 0.201 nan 8.190 nan 0.000 0.455 56 K N -0.209 120.196 120.400 0.009 0.000 2.026 56 K HA -0.150 4.162 4.320 -0.014 0.000 0.208 56 K C 2.271 178.842 176.600 -0.049 0.000 1.048 56 K CA 1.914 58.196 56.287 -0.010 0.000 0.929 56 K CB -0.451 32.058 32.500 0.014 0.000 0.713 56 K HN 0.467 nan 8.250 nan 0.000 0.439 57 T N 1.062 115.596 114.554 -0.033 0.000 2.708 57 T HA -0.154 4.187 4.350 -0.014 0.000 0.266 57 T C 1.984 176.648 174.700 -0.061 0.000 1.037 57 T CA 1.417 63.491 62.100 -0.042 0.000 1.146 57 T CB -0.266 68.588 68.868 -0.024 0.000 0.865 57 T HN 0.322 nan 8.240 nan 0.000 0.435 58 A N 1.307 124.097 122.820 -0.051 0.000 1.902 58 A HA -0.087 4.225 4.320 -0.014 0.000 0.217 58 A C 2.258 179.782 177.584 -0.099 0.000 1.181 58 A CA 1.906 53.906 52.037 -0.061 0.000 0.623 58 A CB -0.690 18.287 19.000 -0.038 0.000 0.818 58 A HN 0.405 nan 8.150 nan 0.000 0.443 59 M N 0.273 119.799 119.600 -0.124 0.000 2.117 59 M HA -0.051 4.421 4.480 -0.014 0.000 0.262 59 M C 2.151 178.272 176.300 -0.299 0.000 1.065 59 M CA 1.717 56.885 55.300 -0.220 0.000 1.114 59 M CB -0.674 31.766 32.600 -0.267 0.000 1.361 59 M HN 0.384 nan 8.290 nan 0.000 0.408 60 A N -0.432 122.240 122.820 -0.247 0.000 1.902 60 A HA 0.023 4.334 4.320 -0.014 0.000 0.217 60 A C 2.352 179.837 177.584 -0.165 0.000 1.181 60 A CA 2.099 54.004 52.037 -0.220 0.000 0.623 60 A CB -1.409 17.502 19.000 -0.150 0.000 0.818 60 A HN 0.632 nan 8.150 nan 0.000 0.443 61 A N -0.586 122.157 122.820 -0.128 0.000 1.930 61 A HA 0.191 4.503 4.320 -0.014 0.000 0.217 61 A C 2.376 179.895 177.584 -0.109 0.000 1.175 61 A CA 1.774 53.750 52.037 -0.101 0.000 0.627 61 A CB -1.288 17.665 19.000 -0.078 0.000 0.815 61 A HN 0.682 nan 8.150 nan 0.000 0.443 62 G N 0.302 109.025 108.800 -0.128 0.000 2.433 62 G HA2 -0.210 3.741 3.960 -0.014 0.000 0.216 62 G HA3 -0.210 3.741 3.960 -0.014 0.000 0.216 62 G C 1.524 176.344 174.900 -0.134 0.000 1.186 62 G CA 1.152 46.177 45.100 -0.125 0.000 0.779 62 G HN 0.455 nan 8.290 nan 0.000 0.543 63 I N 0.675 121.133 120.570 -0.187 0.000 2.194 63 I HA -0.204 3.957 4.170 -0.014 0.000 0.246 63 I C 2.495 178.542 176.117 -0.117 0.000 1.093 63 I CA 1.521 62.712 61.300 -0.181 0.000 1.355 63 I CB -0.196 37.633 38.000 -0.285 0.000 1.046 63 I HN 0.155 nan 8.210 nan 0.000 0.413 64 D N 0.870 121.202 120.400 -0.113 0.000 2.097 64 D HA -0.178 4.454 4.640 -0.014 0.000 0.195 64 D C 2.219 178.479 176.300 -0.068 0.000 0.989 64 D CA 1.628 55.580 54.000 -0.080 0.000 0.827 64 D CB 0.185 40.939 40.800 -0.077 0.000 0.966 64 D HN 0.349 nan 8.370 nan 0.000 0.456 65 A N 0.772 123.547 122.820 -0.075 0.000 1.902 65 A HA -0.143 4.168 4.320 -0.014 0.000 0.217 65 A C 2.468 180.013 177.584 -0.065 0.000 1.181 65 A CA 0.978 52.973 52.037 -0.070 0.000 0.623 65 A CB -0.689 18.262 19.000 -0.080 0.000 0.818 65 A HN 0.308 nan 8.150 nan 0.000 0.443 66 I N 0.035 120.565 120.570 -0.067 0.000 2.226 66 I HA -0.254 3.908 4.170 -0.014 0.000 0.245 66 I C 2.066 178.162 176.117 -0.035 0.000 1.100 66 I CA 1.137 62.406 61.300 -0.051 0.000 1.374 66 I CB -0.468 37.506 38.000 -0.044 0.000 1.057 66 I HN 0.287 nan 8.210 nan 0.000 0.413 67 N N 1.124 119.802 118.700 -0.036 0.000 2.149 67 N HA -0.165 4.567 4.740 -0.014 0.000 0.188 67 N C 1.850 177.347 175.510 -0.023 0.000 1.019 67 N CA 1.293 54.328 53.050 -0.025 0.000 0.857 67 N CB -0.322 38.149 38.487 -0.027 0.000 0.997 67 N HN 0.375 nan 8.380 nan 0.000 0.426 68 R N -0.198 120.284 120.500 -0.031 0.000 2.236 68 R HA 0.089 4.421 4.340 -0.014 0.000 0.208 68 R C 0.164 176.448 176.300 -0.026 0.000 1.036 68 R CA 0.443 56.526 56.100 -0.028 0.000 1.001 68 R CB -0.057 30.223 30.300 -0.032 0.000 0.896 68 R HN 0.038 nan 8.270 nan 0.000 0.464 69 T N 1.546 116.082 114.554 -0.030 0.000 2.794 69 T HA 0.042 4.384 4.350 -0.014 0.000 0.296 69 T C -0.145 174.545 174.700 -0.016 0.000 0.949 69 T CA -0.296 61.787 62.100 -0.029 0.000 1.101 69 T CB 1.266 70.109 68.868 -0.042 0.000 0.905 69 T HN 0.017 nan 8.240 nan 0.000 0.516 70 E N 1.976 122.169 120.200 -0.012 0.000 2.480 70 E HA 0.315 4.657 4.350 -0.014 0.000 0.258 70 E C 1.347 177.949 176.600 0.004 0.000 0.984 70 E CA 1.314 57.712 56.400 -0.003 0.000 0.930 70 E CB -0.330 29.369 29.700 -0.002 0.000 0.936 70 E HN 0.863 nan 8.360 nan 0.000 0.466 71 G N 2.542 111.347 108.800 0.009 0.000 2.184 71 G HA2 -0.246 3.706 3.960 -0.014 0.000 0.264 71 G HA3 -0.246 3.706 3.960 -0.014 0.000 0.264 71 G C 0.211 175.125 174.900 0.023 0.000 0.975 71 G CA 0.206 45.316 45.100 0.018 0.000 0.642 71 G HN 0.869 nan 8.290 nan 0.000 0.536 72 A N -0.301 122.527 122.820 0.015 0.000 2.324 72 A HA 0.741 5.052 4.320 -0.014 0.000 0.330 72 A C -0.583 177.011 177.584 0.017 0.000 1.165 72 A CA -0.331 51.717 52.037 0.017 0.000 0.813 72 A CB 1.253 20.252 19.000 -0.002 0.000 1.197 72 A HN 0.168 nan 8.150 nan 0.000 0.484 73 D N 0.809 121.226 120.400 0.029 0.000 2.934 73 D HA 0.351 4.982 4.640 -0.014 0.000 0.230 73 D C -0.811 175.516 176.300 0.045 0.000 1.204 73 D CA -0.217 53.802 54.000 0.032 0.000 0.873 73 D CB 2.144 42.965 40.800 0.035 0.000 1.645 73 D HN 0.220 nan 8.370 nan 0.000 0.502 74 V N 3.599 123.542 119.914 0.048 0.000 2.479 74 V HA 0.040 4.151 4.120 -0.014 0.000 0.281 74 V C 1.586 177.742 176.094 0.103 0.000 1.031 74 V CA 0.198 62.545 62.300 0.079 0.000 1.038 74 V CB 0.908 32.782 31.823 0.086 0.000 0.981 74 V HN 0.380 nan 8.190 nan 0.000 0.478 75 K N 2.127 122.589 120.400 0.103 0.000 2.202 75 K HA 0.172 4.483 4.320 -0.014 0.000 0.201 75 K C 0.769 177.425 176.600 0.093 0.000 1.051 75 K CA 0.691 57.029 56.287 0.084 0.000 0.977 75 K CB 0.599 33.137 32.500 0.063 0.000 0.792 75 K HN 0.715 nan 8.250 nan 0.000 0.469 76 T N 0.201 114.834 114.554 0.132 0.000 2.977 76 T HA 0.453 4.795 4.350 -0.014 0.000 0.345 76 T C -2.261 172.567 174.700 0.212 0.000 1.562 76 T CA -0.904 61.254 62.100 0.097 0.000 1.090 76 T CB 0.936 69.815 68.868 0.019 0.000 1.383 76 T HN 0.271 nan 8.240 nan 0.000 0.484 77 W N 2.999 124.300 121.300 0.002 0.000 3.146 77 W HA 0.792 5.449 4.660 -0.005 0.000 0.319 77 W C -2.540 173.979 176.519 0.000 0.000 1.258 77 W CA -0.938 56.408 57.345 0.001 0.000 1.189 77 W CB 0.452 29.912 29.460 0.000 0.000 1.412 77 W HN 0.696 nan 8.180 nan 0.000 0.567 78 V N 2.423 122.466 119.914 0.215 0.000 3.178 78 V HA 0.650 4.761 4.120 -0.014 0.000 0.302 78 V C -1.402 174.835 176.094 0.240 0.000 1.262 78 V CA -1.067 61.255 62.300 0.036 0.000 1.030 78 V CB 2.657 34.437 31.823 -0.071 0.000 1.074 78 V HN 0.542 nan 8.190 nan 0.000 0.438 79 I N 5.420 126.103 120.570 0.187 0.000 2.447 79 I HA 0.507 4.668 4.170 -0.014 0.000 0.287 79 I C -1.018 175.149 176.117 0.083 0.000 1.023 79 I CA -0.586 60.813 61.300 0.164 0.000 1.083 79 I CB 1.915 40.044 38.000 0.215 0.000 1.245 79 I HN 0.315 nan 8.210 nan 0.000 0.434 80 I N 8.299 128.907 120.570 0.062 0.000 2.354 80 I HA 0.281 4.442 4.170 -0.014 0.000 0.286 80 I C -1.795 174.351 176.117 0.048 0.000 1.007 80 I CA -2.263 59.063 61.300 0.044 0.000 1.167 80 I CB 1.147 39.167 38.000 0.033 0.000 1.320 80 I HN 0.261 nan 8.210 nan 0.000 0.458 81 P HA -0.064 nan 4.420 nan 0.000 0.215 81 P C 0.150 177.478 177.300 0.046 0.000 1.157 81 P CA 1.474 64.603 63.100 0.047 0.000 0.868 81 P CB 0.301 32.026 31.700 0.042 0.000 0.788 82 R N -0.870 119.657 120.500 0.044 0.000 2.639 82 R HA 0.271 4.603 4.340 -0.014 0.000 0.273 82 R C -2.506 173.824 176.300 0.051 0.000 1.732 82 R CA -1.400 54.727 56.100 0.044 0.000 1.586 82 R CB 0.850 31.173 30.300 0.037 0.000 1.263 82 R HN 0.156 nan 8.270 nan 0.000 0.615 83 P HA -0.058 nan 4.420 nan 0.000 0.271 83 P C -0.435 176.914 177.300 0.083 0.000 1.220 83 P CA 0.029 63.169 63.100 0.067 0.000 0.768 83 P CB 0.631 32.360 31.700 0.048 0.000 0.848 84 H N 2.797 121.876 119.070 0.015 0.000 2.948 84 H HA -0.019 4.529 4.556 -0.014 0.000 0.351 84 H C 1.142 176.481 175.328 0.018 0.000 1.079 84 H CA 0.814 56.871 56.048 0.015 0.000 1.407 84 H CB 0.848 30.616 29.762 0.010 0.000 1.373 84 H HN 0.507 nan 8.280 nan 0.000 0.605 85 E N 2.865 122.949 120.200 -0.194 0.000 2.118 85 E HA -0.229 4.113 4.350 -0.014 0.000 0.195 85 E C 1.812 178.487 176.600 0.124 0.000 0.992 85 E CA 0.979 57.357 56.400 -0.036 0.000 0.804 85 E CB 0.018 29.647 29.700 -0.119 0.000 0.741 85 E HN 0.689 nan 8.360 nan 0.000 0.458 86 N N 0.270 119.182 118.700 0.353 0.000 2.166 86 N HA -0.153 4.579 4.740 -0.014 0.000 0.186 86 N C 1.793 177.377 175.510 0.123 0.000 1.019 86 N CA 0.777 53.960 53.050 0.222 0.000 0.856 86 N CB 0.259 38.858 38.487 0.186 0.000 0.993 86 N HN -0.051 nan 8.380 nan 0.000 0.426 87 V N 0.307 120.305 119.914 0.139 0.000 2.323 87 V HA -0.155 3.957 4.120 -0.014 0.000 0.244 87 V C 2.284 178.408 176.094 0.050 0.000 1.041 87 V CA 1.099 63.441 62.300 0.070 0.000 1.025 87 V CB -0.403 31.461 31.823 0.070 0.000 0.656 87 V HN 0.163 nan 8.190 nan 0.000 0.451 88 V N 0.564 120.513 119.914 0.057 0.000 2.392 88 V HA -0.279 3.833 4.120 -0.014 0.000 0.249 88 V C 2.659 178.772 176.094 0.032 0.000 1.059 88 V CA 2.124 64.445 62.300 0.034 0.000 1.051 88 V CB -1.134 30.713 31.823 0.040 0.000 0.658 88 V HN 0.560 nan 8.190 nan 0.000 0.455 89 A N -0.613 122.233 122.820 0.043 0.000 1.898 89 A HA -0.075 4.237 4.320 -0.014 0.000 0.214 89 A C 2.341 179.940 177.584 0.025 0.000 1.183 89 A CA 1.749 53.807 52.037 0.036 0.000 0.622 89 A CB -0.444 18.581 19.000 0.042 0.000 0.824 89 A HN 0.320 nan 8.150 nan 0.000 0.444 90 V N 0.208 120.137 119.914 0.024 0.000 2.346 90 V HA 0.033 4.144 4.120 -0.014 0.000 0.244 90 V C 1.148 177.245 176.094 0.004 0.000 1.037 90 V CA 0.751 63.058 62.300 0.013 0.000 1.029 90 V CB -0.567 31.263 31.823 0.010 0.000 0.663 90 V HN 0.394 nan 8.190 nan 0.000 0.454 91 L N 1.824 123.049 121.223 0.003 0.000 2.399 91 L HA 0.310 4.642 4.340 -0.014 0.000 0.266 91 L C -1.921 174.943 176.870 -0.010 0.000 1.114 91 L CA -1.546 53.291 54.840 -0.006 0.000 0.804 91 L CB 0.598 42.654 42.059 -0.005 0.000 1.146 91 L HN 0.105 nan 8.230 nan 0.000 0.451 92 P HA 0.082 nan 4.420 nan 0.000 0.226 92 P C 0.389 177.669 177.300 -0.033 0.000 1.783 92 P CA 0.262 63.350 63.100 -0.021 0.000 0.980 92 P CB -0.429 31.255 31.700 -0.027 0.000 1.967 93 I N -3.817 116.726 120.570 -0.044 0.000 4.154 93 I HA 0.390 4.551 4.170 -0.014 0.000 0.334 93 I C 0.121 176.145 176.117 -0.155 0.000 1.371 93 I CA -0.389 60.860 61.300 -0.085 0.000 1.110 93 I CB 0.174 38.135 38.000 -0.064 0.000 1.085 93 I HN -0.186 nan 8.210 nan 0.000 0.398 94 D N 1.383 121.724 120.400 -0.099 0.000 2.329 94 D HA 0.314 4.945 4.640 -0.014 0.000 0.246 94 D C -0.302 175.926 176.300 -0.120 0.000 1.111 94 D CA -0.156 53.791 54.000 -0.089 0.000 0.941 94 D CB 0.821 41.636 40.800 0.026 0.000 1.169 94 D HN 0.011 nan 8.370 nan 0.000 0.441 95 F N 0.670 120.645 119.950 0.042 0.000 2.459 95 F HA 0.213 4.731 4.527 -0.015 0.000 0.346 95 F C 1.301 177.131 175.800 0.049 0.000 1.128 95 F CA -0.030 58.001 58.000 0.051 0.000 1.268 95 F CB 0.684 39.713 39.000 0.048 0.000 1.161 95 F HN 0.159 nan 8.300 nan 0.000 0.583 96 S N 1.462 117.314 115.700 0.254 0.000 2.634 96 S HA 0.537 4.999 4.470 -0.014 0.000 0.296 96 S C -2.352 172.342 174.600 0.157 0.000 1.104 96 S CA -1.521 56.778 58.200 0.165 0.000 0.920 96 S CB 2.103 65.376 63.200 0.121 0.000 1.111 96 S HN 0.256 nan 8.310 nan 0.000 0.493 97 P HA -0.027 nan 4.420 nan 0.000 0.219 97 P C 0.997 178.351 177.300 0.089 0.000 1.146 97 P CA 1.052 64.198 63.100 0.078 0.000 0.808 97 P CB 0.030 31.762 31.700 0.053 0.000 0.779 98 E N -0.494 119.777 120.200 0.118 0.000 2.118 98 E HA -0.116 4.226 4.350 -0.014 0.000 0.195 98 E C 1.453 178.200 176.600 0.245 0.000 0.992 98 E CA 1.526 58.017 56.400 0.151 0.000 0.804 98 E CB -0.248 29.543 29.700 0.151 0.000 0.741 98 E HN 0.225 nan 8.360 nan 0.000 0.458 99 V N -1.659 118.424 119.914 0.282 0.000 3.444 99 V HA 0.139 4.250 4.120 -0.014 0.000 0.308 99 V C 1.555 177.852 176.094 0.339 0.000 1.371 99 V CA 0.259 62.840 62.300 0.468 0.000 1.141 99 V CB 0.509 32.560 31.823 0.381 0.000 1.037 99 V HN -0.031 nan 8.190 nan 0.000 0.433 100 E N 2.834 123.119 120.200 0.142 0.000 2.077 100 E HA -0.057 4.285 4.350 -0.014 0.000 0.193 100 E C -0.015 176.535 176.600 -0.083 0.000 0.989 100 E CA 2.241 58.656 56.400 0.024 0.000 0.800 100 E CB -1.090 28.606 29.700 -0.006 0.000 0.746 100 E HN 0.570 nan 8.360 nan 0.000 0.452 101 P HA -0.128 nan 4.420 nan 0.000 0.220 101 P C 0.736 177.806 177.300 -0.382 0.000 1.148 101 P CA 1.137 64.002 63.100 -0.391 0.000 0.803 101 P CB -0.130 31.191 31.700 -0.631 0.000 0.782 102 F N -0.095 119.876 119.950 0.036 0.000 2.416 102 F HA 0.174 4.694 4.527 -0.013 0.000 0.296 102 F C 2.860 178.692 175.800 0.053 0.000 1.099 102 F CA 0.325 58.353 58.000 0.047 0.000 1.427 102 F CB -0.936 38.102 39.000 0.064 0.000 1.079 102 F HN -0.202 nan 8.300 nan 0.000 0.536 103 R N 1.113 121.721 120.500 0.181 0.000 2.066 103 R HA -0.131 4.201 4.340 -0.014 0.000 0.232 103 R C 1.859 178.147 176.300 -0.021 0.000 1.131 103 R CA 1.718 57.854 56.100 0.059 0.000 0.955 103 R CB -0.210 30.012 30.300 -0.131 0.000 0.851 103 R HN 0.299 nan 8.270 nan 0.000 0.432 104 E N -0.083 120.088 120.200 -0.047 0.000 2.110 104 E HA -0.156 4.186 4.350 -0.014 0.000 0.193 104 E C 1.862 178.448 176.600 -0.024 0.000 0.988 104 E CA 1.170 57.537 56.400 -0.055 0.000 0.804 104 E CB -0.065 29.591 29.700 -0.072 0.000 0.745 104 E HN 0.432 nan 8.360 nan 0.000 0.458 105 A N 1.220 124.039 122.820 -0.001 0.000 1.968 105 A HA 0.025 4.337 4.320 -0.014 0.000 0.217 105 A C 2.314 179.924 177.584 0.043 0.000 1.169 105 A CA 1.314 53.364 52.037 0.023 0.000 0.638 105 A CB -0.343 18.685 19.000 0.047 0.000 0.812 105 A HN 0.273 nan 8.150 nan 0.000 0.446 106 A N -0.470 122.388 122.820 0.063 0.000 1.968 106 A HA 0.074 4.385 4.320 -0.014 0.000 0.217 106 A C 1.126 178.734 177.584 0.039 0.000 1.169 106 A CA 0.781 52.858 52.037 0.066 0.000 0.638 106 A CB -0.088 18.974 19.000 0.103 0.000 0.812 106 A HN 0.616 nan 8.150 nan 0.000 0.446 107 E N 0.000 120.210 120.200 0.016 0.000 2.725 107 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 107 E CA 0.000 56.401 56.400 0.002 0.000 0.976 107 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440