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 3bs5_1_A DATA FIRST_RESID 20 DATA SEQUENCE PKAVYLWTVS DVLKWYRRHC GEYTQYEQLF AQHDITGRAL LRITDSSLQR DATA SEQUENCE XGVTDNRDRE AIWREIVKQR LKTDIXEIRD XERLNI 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.394 177.300 0.156 0.000 1.155 20 P CA 0.000 63.172 63.100 0.120 0.000 0.800 20 P CB 0.000 31.770 31.700 0.117 0.000 0.726 21 K N 1.778 122.300 120.400 0.202 0.000 2.484 21 K HA 0.509 4.910 4.320 0.135 0.000 0.280 21 K C 0.748 177.544 176.600 0.326 0.000 1.013 21 K CA 0.669 57.107 56.287 0.251 0.000 1.029 21 K CB 0.801 33.464 32.500 0.272 0.000 0.902 21 K HN 0.782 nan 8.250 nan 0.000 0.481 22 A N 3.619 126.520 122.820 0.135 0.000 2.462 22 A HA 0.078 4.479 4.320 0.135 0.000 0.243 22 A C 1.379 178.790 177.584 -0.288 0.000 1.076 22 A CA -0.494 51.515 52.037 -0.047 0.000 0.773 22 A CB 0.759 19.724 19.000 -0.058 0.000 1.010 22 A HN 0.678 nan 8.150 nan 0.000 0.493 23 V N 2.019 121.522 119.914 -0.685 0.000 2.343 23 V HA -0.318 3.883 4.120 0.135 0.000 0.247 23 V C 2.829 178.528 176.094 -0.658 0.000 1.051 23 V CA 2.975 64.461 62.300 -1.357 0.000 1.036 23 V CB -1.806 29.257 31.823 -1.267 0.000 0.654 23 V HN 1.025 nan 8.190 nan 0.000 0.451 24 Y N -0.609 119.484 120.300 -0.345 0.000 2.446 24 Y HA -0.121 4.510 4.550 0.135 0.000 0.287 24 Y C 2.112 177.980 175.900 -0.052 0.000 1.159 24 Y CA 2.020 60.024 58.100 -0.161 0.000 1.297 24 Y CB -0.764 37.628 38.460 -0.114 0.000 0.974 24 Y HN 0.387 nan 8.280 nan 0.000 0.557 25 L N -2.078 119.145 121.223 0.001 0.000 2.616 25 L HA 0.110 4.531 4.340 0.135 0.000 0.229 25 L C 0.237 177.263 176.870 0.261 0.000 1.110 25 L CA -0.544 54.367 54.840 0.117 0.000 0.884 25 L CB -0.008 42.127 42.059 0.126 0.000 1.115 25 L HN 0.446 nan 8.230 nan 0.000 0.481 26 W N 2.391 123.689 121.300 -0.002 0.000 2.264 26 W HA 0.120 4.855 4.660 0.125 0.000 0.331 26 W C 1.260 177.793 176.519 0.024 0.000 1.364 26 W CA -0.909 56.443 57.345 0.012 0.000 1.253 26 W CB -0.038 29.421 29.460 -0.001 0.000 1.215 26 W HN -0.003 nan 8.180 nan 0.000 0.561 27 T N -0.631 114.055 114.554 0.220 0.000 2.788 27 T HA 0.156 4.587 4.350 0.135 0.000 0.280 27 T C 0.973 175.765 174.700 0.153 0.000 0.984 27 T CA -0.491 61.694 62.100 0.141 0.000 0.972 27 T CB 1.260 70.176 68.868 0.080 0.000 1.039 27 T HN 0.337 nan 8.240 nan 0.000 0.530 28 V N 1.011 121.004 119.914 0.131 0.000 2.392 28 V HA -0.169 4.032 4.120 0.135 0.000 0.249 28 V C 2.541 178.703 176.094 0.114 0.000 1.059 28 V CA 2.659 65.046 62.300 0.146 0.000 1.051 28 V CB -1.157 30.742 31.823 0.126 0.000 0.658 28 V HN 1.017 nan 8.190 nan 0.000 0.455 29 S N -0.017 115.723 115.700 0.066 0.000 2.368 29 S HA -0.197 4.354 4.470 0.135 0.000 0.225 29 S C 1.653 176.239 174.600 -0.022 0.000 1.030 29 S CA 1.705 59.921 58.200 0.027 0.000 0.999 29 S CB -0.488 62.718 63.200 0.008 0.000 0.844 29 S HN 0.744 nan 8.310 nan 0.000 0.459 30 D N 0.969 121.322 120.400 -0.078 0.000 2.144 30 D HA -0.055 4.666 4.640 0.135 0.000 0.199 30 D C 2.042 178.176 176.300 -0.277 0.000 0.984 30 D CA 0.730 54.539 54.000 -0.318 0.000 0.834 30 D CB -0.458 40.020 40.800 -0.536 0.000 0.955 30 D HN 0.210 nan 8.370 nan 0.000 0.465 31 V N 1.335 121.286 119.914 0.063 0.000 2.343 31 V HA -0.220 3.981 4.120 0.135 0.000 0.247 31 V C 2.612 178.889 176.094 0.305 0.000 1.051 31 V CA 1.188 63.671 62.300 0.306 0.000 1.036 31 V CB -0.465 31.587 31.823 0.383 0.000 0.654 31 V HN 0.207 nan 8.190 nan 0.000 0.451 32 L N -0.315 121.011 121.223 0.173 0.000 2.156 32 L HA -0.141 4.280 4.340 0.135 0.000 0.208 32 L C 2.551 179.485 176.870 0.107 0.000 1.095 32 L CA 1.542 56.466 54.840 0.140 0.000 0.770 32 L CB -0.690 41.423 42.059 0.091 0.000 0.914 32 L HN 0.315 nan 8.230 nan 0.000 0.439 33 K N 0.185 120.607 120.400 0.037 0.000 2.002 33 K HA -0.262 4.139 4.320 0.135 0.000 0.209 33 K C 2.150 178.751 176.600 0.003 0.000 1.048 33 K CA 1.889 58.164 56.287 -0.020 0.000 0.930 33 K CB -0.370 32.073 32.500 -0.095 0.000 0.714 33 K HN 0.259 nan 8.250 nan 0.000 0.438 34 W N 0.947 122.170 121.300 -0.129 0.000 2.302 34 W HA -0.347 4.391 4.660 0.131 0.000 0.320 34 W C 2.004 178.593 176.519 0.118 0.000 1.241 34 W CA 2.359 59.721 57.345 0.028 0.000 1.264 34 W CB -0.909 28.596 29.460 0.076 0.000 1.154 34 W HN 0.249 nan 8.180 nan 0.000 0.483 35 Y N 1.195 121.355 120.300 -0.234 0.000 2.165 35 Y HA -0.264 4.374 4.550 0.146 0.000 0.286 35 Y C 2.711 178.367 175.900 -0.408 0.000 1.155 35 Y CA 2.854 60.607 58.100 -0.578 0.000 1.164 35 Y CB -0.647 37.608 38.460 -0.342 0.000 0.978 35 Y HN -0.079 nan 8.280 nan 0.000 0.513 36 R N -0.447 119.988 120.500 -0.109 0.000 2.096 36 R HA -0.166 4.255 4.340 0.135 0.000 0.235 36 R C 2.499 178.641 176.300 -0.264 0.000 1.127 36 R CA 1.490 57.515 56.100 -0.124 0.000 0.968 36 R CB -0.321 29.959 30.300 -0.033 0.000 0.861 36 R HN 0.319 nan 8.270 nan 0.000 0.440 37 R N -0.207 120.100 120.500 -0.321 0.000 2.066 37 R HA -0.122 4.299 4.340 0.135 0.000 0.232 37 R C 1.679 177.596 176.300 -0.638 0.000 1.131 37 R CA 1.450 57.285 56.100 -0.443 0.000 0.955 37 R CB 0.046 30.081 30.300 -0.442 0.000 0.851 37 R HN 0.402 nan 8.270 nan 0.000 0.432 38 H N -2.326 116.413 119.070 -0.550 0.000 2.604 38 H HA 0.132 4.769 4.556 0.134 0.000 0.273 38 H C 1.055 176.078 175.328 -0.508 0.000 0.971 38 H CA 0.558 56.294 56.048 -0.519 0.000 1.249 38 H CB 0.610 29.971 29.762 -0.667 0.000 1.449 38 H HN 0.233 nan 8.280 nan 0.000 0.512 39 C N 1.413 120.315 119.300 -0.663 0.000 2.760 39 C HA 0.276 4.817 4.460 0.135 0.000 0.293 39 C C 2.445 177.176 174.990 -0.431 0.000 1.383 39 C CA -0.111 58.533 59.018 -0.622 0.000 1.771 39 C CB -0.851 26.061 27.740 -1.379 0.000 2.353 39 C HN 0.598 nan 8.230 nan 0.000 0.578 40 G N 1.574 110.177 108.800 -0.329 0.000 2.503 40 G HA2 -0.251 3.790 3.960 0.135 0.000 0.221 40 G HA3 -0.251 3.790 3.960 0.135 0.000 0.221 40 G C 1.598 176.413 174.900 -0.141 0.000 1.131 40 G CA 1.654 46.639 45.100 -0.193 0.000 0.756 40 G HN 0.668 nan 8.290 nan 0.000 0.572 41 E N -0.260 119.821 120.200 -0.199 0.000 2.338 41 E HA 0.009 4.440 4.350 0.135 0.000 0.197 41 E C 1.207 177.508 176.600 -0.500 0.000 1.007 41 E CA 0.724 56.900 56.400 -0.372 0.000 0.849 41 E CB -0.612 28.781 29.700 -0.512 0.000 0.774 41 E HN 0.696 nan 8.360 nan 0.000 0.506 42 Y N -0.511 119.807 120.300 0.029 0.000 2.781 42 Y HA 0.292 4.923 4.550 0.136 0.000 0.326 42 Y C 2.146 178.213 175.900 0.278 0.000 1.019 42 Y CA -0.021 58.196 58.100 0.194 0.000 1.372 42 Y CB 0.226 38.896 38.460 0.350 0.000 1.260 42 Y HN 0.118 nan 8.280 nan 0.000 0.546 43 T N 0.321 114.995 114.554 0.200 0.000 2.977 43 T HA -0.177 4.255 4.350 0.135 0.000 0.271 43 T C 2.042 176.814 174.700 0.121 0.000 1.105 43 T CA 1.688 63.916 62.100 0.214 0.000 1.116 43 T CB 0.051 68.965 68.868 0.076 0.000 0.878 43 T HN 0.583 nan 8.240 nan 0.000 0.509 44 Q N -0.539 119.242 119.800 -0.031 0.000 2.436 44 Q HA -0.094 4.327 4.340 0.135 0.000 0.209 44 Q C 0.673 176.547 176.000 -0.210 0.000 0.965 44 Q CA 1.266 56.955 55.803 -0.191 0.000 0.910 44 Q CB -0.488 28.041 28.738 -0.348 0.000 0.980 44 Q HN 0.677 nan 8.270 nan 0.000 0.491 45 Y N 0.778 121.203 120.300 0.210 0.000 2.449 45 Y HA 0.224 4.853 4.550 0.131 0.000 0.254 45 Y C 2.108 178.023 175.900 0.024 0.000 1.140 45 Y CA -0.182 58.022 58.100 0.174 0.000 1.272 45 Y CB 0.238 38.880 38.460 0.304 0.000 1.114 45 Y HN 0.214 nan 8.280 nan 0.000 0.525 46 E N 0.553 120.742 120.200 -0.018 0.000 2.097 46 E HA -0.272 4.160 4.350 0.135 0.000 0.196 46 E C 1.522 178.120 176.600 -0.004 0.000 1.000 46 E CA 1.547 57.774 56.400 -0.289 0.000 0.804 46 E CB 0.185 29.860 29.700 -0.041 0.000 0.740 46 E HN 0.327 nan 8.360 nan 0.000 0.454 47 Q N 0.081 119.920 119.800 0.066 0.000 2.297 47 Q HA -0.045 4.376 4.340 0.135 0.000 0.204 47 Q C 2.341 178.414 176.000 0.121 0.000 0.962 47 Q CA 0.531 56.385 55.803 0.085 0.000 0.879 47 Q CB -0.078 28.694 28.738 0.057 0.000 0.947 47 Q HN 0.452 nan 8.270 nan 0.000 0.462 48 L N -0.889 120.432 121.223 0.164 0.000 2.079 48 L HA -0.183 4.238 4.340 0.135 0.000 0.210 48 L C 2.054 178.997 176.870 0.121 0.000 1.081 48 L CA 1.245 56.182 54.840 0.162 0.000 0.752 48 L CB -0.629 41.508 42.059 0.130 0.000 0.896 48 L HN 0.126 nan 8.230 nan 0.000 0.433 49 F N 0.034 120.013 119.950 0.049 0.000 2.186 49 F HA -0.156 4.471 4.527 0.165 0.000 0.299 49 F C 2.635 178.487 175.800 0.085 0.000 1.090 49 F CA 1.066 59.109 58.000 0.073 0.000 1.307 49 F CB -0.494 38.520 39.000 0.024 0.000 1.019 49 F HN 0.002 nan 8.300 nan 0.000 0.489 50 A N -0.274 122.676 122.820 0.216 0.000 1.873 50 A HA -0.225 4.176 4.320 0.135 0.000 0.215 50 A C 2.081 179.707 177.584 0.070 0.000 1.186 50 A CA 1.597 53.710 52.037 0.127 0.000 0.616 50 A CB -0.778 18.275 19.000 0.089 0.000 0.823 50 A HN 0.421 nan 8.150 nan 0.000 0.442 51 Q N -1.222 118.602 119.800 0.040 0.000 2.119 51 Q HA -0.127 4.294 4.340 0.135 0.000 0.201 51 Q C 1.492 177.384 176.000 -0.180 0.000 0.972 51 Q CA 1.293 57.054 55.803 -0.070 0.000 0.847 51 Q CB -0.141 28.539 28.738 -0.096 0.000 0.903 51 Q HN 0.756 nan 8.270 nan 0.000 0.433 52 H N -0.157 118.906 119.070 -0.011 0.000 2.539 52 H HA 0.011 4.560 4.556 -0.013 0.000 0.267 52 H C -0.147 175.181 175.328 0.000 0.000 0.982 52 H CA 0.449 56.479 56.048 -0.029 0.000 1.146 52 H CB 0.391 30.099 29.762 -0.090 0.000 1.382 52 H HN 0.207 nan 8.280 nan 0.000 0.577 53 D N 0.858 121.316 120.400 0.097 0.000 2.699 53 D HA -0.166 4.555 4.640 0.135 0.000 0.239 53 D C -0.374 176.000 176.300 0.124 0.000 1.136 53 D CA 0.080 54.138 54.000 0.096 0.000 0.668 53 D CB -1.292 39.544 40.800 0.060 0.000 1.060 53 D HN 0.245 nan 8.370 nan 0.000 0.429 54 I N 1.715 122.386 120.570 0.170 0.000 2.389 54 I HA 0.069 4.320 4.170 0.135 0.000 0.295 54 I C 1.727 177.975 176.117 0.218 0.000 1.117 54 I CA 0.122 61.539 61.300 0.196 0.000 1.317 54 I CB -0.786 37.386 38.000 0.286 0.000 1.431 54 I HN 0.157 nan 8.210 nan 0.000 0.521 55 T N 2.038 116.688 114.554 0.160 0.000 2.810 55 T HA 0.411 4.842 4.350 0.135 0.000 0.277 55 T C 1.537 176.334 174.700 0.162 0.000 0.973 55 T CA -0.131 62.070 62.100 0.167 0.000 0.949 55 T CB 1.317 70.257 68.868 0.119 0.000 1.075 55 T HN 0.588 nan 8.240 nan 0.000 0.537 56 G N -0.024 108.886 108.800 0.183 0.000 2.446 56 G HA2 -0.216 3.825 3.960 0.135 0.000 0.217 56 G HA3 -0.216 3.825 3.960 0.135 0.000 0.217 56 G C 1.692 176.551 174.900 -0.069 0.000 1.168 56 G CA 0.521 45.641 45.100 0.032 0.000 0.771 56 G HN 0.765 nan 8.290 nan 0.000 0.551 57 R N 0.453 120.938 120.500 -0.024 0.000 2.117 57 R HA -0.064 4.357 4.340 0.135 0.000 0.243 57 R C 2.968 179.255 176.300 -0.021 0.000 1.143 57 R CA 1.366 57.445 56.100 -0.035 0.000 0.968 57 R CB -0.327 29.968 30.300 -0.008 0.000 0.863 57 R HN 0.384 nan 8.270 nan 0.000 0.444 58 A N 0.657 123.486 122.820 0.015 0.000 1.929 58 A HA -0.095 4.306 4.320 0.135 0.000 0.216 58 A C 2.026 179.623 177.584 0.021 0.000 1.176 58 A CA 0.729 52.781 52.037 0.026 0.000 0.628 58 A CB -0.358 18.674 19.000 0.054 0.000 0.816 58 A HN 0.224 nan 8.150 nan 0.000 0.444 59 L N -0.155 121.078 121.223 0.017 0.000 2.127 59 L HA -0.097 4.324 4.340 0.135 0.000 0.211 59 L C 2.058 178.866 176.870 -0.103 0.000 1.089 59 L CA 1.529 56.356 54.840 -0.022 0.000 0.757 59 L CB -0.367 41.629 42.059 -0.105 0.000 0.899 59 L HN 0.404 nan 8.230 nan 0.000 0.434 60 L N -1.426 119.720 121.223 -0.129 0.000 2.465 60 L HA -0.081 4.340 4.340 0.135 0.000 0.224 60 L C 2.308 179.146 176.870 -0.055 0.000 1.145 60 L CA 0.681 55.441 54.840 -0.134 0.000 0.834 60 L CB -0.308 41.659 42.059 -0.152 0.000 0.944 60 L HN 0.221 nan 8.230 nan 0.000 0.451 61 R N -0.341 120.153 120.500 -0.011 0.000 2.287 61 R HA 0.239 4.661 4.340 0.135 0.000 0.197 61 R C 0.904 177.243 176.300 0.065 0.000 0.900 61 R CA -0.195 55.917 56.100 0.020 0.000 1.052 61 R CB 0.350 30.653 30.300 0.005 0.000 1.117 61 R HN 0.231 nan 8.270 nan 0.000 0.568 62 I N 0.837 121.459 120.570 0.087 0.000 2.993 62 I HA 0.112 4.363 4.170 0.135 0.000 0.286 62 I C 0.353 176.599 176.117 0.216 0.000 1.215 62 I CA -0.111 61.253 61.300 0.107 0.000 1.393 62 I CB 0.612 38.671 38.000 0.099 0.000 1.371 62 I HN -0.081 nan 8.210 nan 0.000 0.602 63 T N -1.104 113.480 114.554 0.051 0.000 2.883 63 T HA 0.177 4.608 4.350 0.135 0.000 0.284 63 T C 0.691 175.115 174.700 -0.460 0.000 1.041 63 T CA -0.293 61.685 62.100 -0.204 0.000 1.007 63 T CB 1.687 70.423 68.868 -0.221 0.000 1.220 63 T HN 0.811 nan 8.240 nan 0.000 0.552 64 D N 0.535 120.326 120.400 -1.016 0.000 2.158 64 D HA -0.184 4.537 4.640 0.135 0.000 0.197 64 D C 1.715 177.801 176.300 -0.357 0.000 0.995 64 D CA 1.844 55.407 54.000 -0.728 0.000 0.846 64 D CB -0.160 40.123 40.800 -0.863 0.000 0.941 64 D HN 0.521 nan 8.370 nan 0.000 0.456 65 S N 0.133 115.652 115.700 -0.303 0.000 2.368 65 S HA -0.118 4.433 4.470 0.135 0.000 0.225 65 S C 2.291 176.791 174.600 -0.167 0.000 1.030 65 S CA 1.185 59.267 58.200 -0.197 0.000 0.999 65 S CB -0.228 62.875 63.200 -0.161 0.000 0.844 65 S HN 0.272 nan 8.310 nan 0.000 0.459 66 S N 2.497 118.099 115.700 -0.163 0.000 2.370 66 S HA -0.011 4.540 4.470 0.135 0.000 0.226 66 S C 1.838 176.319 174.600 -0.198 0.000 1.033 66 S CA 1.023 59.125 58.200 -0.162 0.000 1.011 66 S CB -0.610 62.514 63.200 -0.128 0.000 0.852 66 S HN 0.351 nan 8.310 nan 0.000 0.457 67 L N 1.206 122.333 121.223 -0.160 0.000 2.042 67 L HA -0.200 4.221 4.340 0.135 0.000 0.210 67 L C 2.967 179.737 176.870 -0.167 0.000 1.076 67 L CA 1.445 56.192 54.840 -0.155 0.000 0.749 67 L CB -0.576 41.451 42.059 -0.053 0.000 0.893 67 L HN 0.393 nan 8.230 nan 0.000 0.432 68 Q N 0.013 119.723 119.800 -0.150 0.000 2.002 68 Q HA -0.160 4.261 4.340 0.135 0.000 0.204 68 Q C 1.104 177.038 176.000 -0.110 0.000 0.988 68 Q CA 1.243 56.974 55.803 -0.121 0.000 0.843 68 Q CB 0.115 28.785 28.738 -0.113 0.000 0.908 68 Q HN 0.401 nan 8.270 nan 0.000 0.420 72 V N 3.628 123.488 119.914 -0.090 0.000 2.153 72 V HA 0.220 4.421 4.120 0.135 0.000 0.250 72 V C 1.836 177.850 176.094 -0.135 0.000 1.334 72 V CA 0.907 63.030 62.300 -0.295 0.000 1.249 72 V CB -0.587 30.922 31.823 -0.524 0.000 1.371 72 V HN 0.464 nan 8.190 nan 0.000 0.498 73 T N -0.289 114.262 114.554 -0.004 0.000 2.896 73 T HA -0.090 4.341 4.350 0.135 0.000 0.263 73 T C 0.766 175.477 174.700 0.018 0.000 1.050 73 T CA 0.405 62.512 62.100 0.012 0.000 1.140 73 T CB -0.218 68.680 68.868 0.049 0.000 0.877 73 T HN 0.537 nan 8.240 nan 0.000 0.457 74 D N 1.908 122.347 120.400 0.065 0.000 2.472 74 D HA 0.057 4.778 4.640 0.135 0.000 0.248 74 D C 1.101 177.417 176.300 0.027 0.000 1.174 74 D CA -0.006 54.041 54.000 0.077 0.000 0.883 74 D CB 0.377 41.276 40.800 0.166 0.000 1.149 74 D HN 0.062 nan 8.370 nan 0.000 0.488 75 N N 3.628 122.342 118.700 0.022 0.000 2.120 75 N HA -0.125 4.696 4.740 0.135 0.000 0.188 75 N C 1.487 177.003 175.510 0.011 0.000 1.024 75 N CA 0.964 54.015 53.050 0.001 0.000 0.852 75 N CB -0.045 38.444 38.487 0.004 0.000 1.003 75 N HN 0.486 nan 8.380 nan 0.000 0.424 76 R N 0.652 121.178 120.500 0.043 0.000 2.075 76 R HA -0.044 4.377 4.340 0.135 0.000 0.232 76 R C 1.429 177.752 176.300 0.038 0.000 1.126 76 R CA 1.078 57.214 56.100 0.059 0.000 0.963 76 R CB -0.137 30.220 30.300 0.096 0.000 0.858 76 R HN 0.170 nan 8.270 nan 0.000 0.435 77 D N 0.246 120.687 120.400 0.069 0.000 2.104 77 D HA -0.173 4.548 4.640 0.135 0.000 0.194 77 D C 1.849 178.011 176.300 -0.230 0.000 0.994 77 D CA 1.136 55.115 54.000 -0.035 0.000 0.830 77 D CB -0.175 40.760 40.800 0.226 0.000 0.959 77 D HN 0.121 nan 8.370 nan 0.000 0.452 78 R N 0.596 121.013 120.500 -0.138 0.000 2.081 78 R HA -0.174 4.247 4.340 0.135 0.000 0.235 78 R C 2.414 178.712 176.300 -0.003 0.000 1.131 78 R CA 2.116 58.152 56.100 -0.107 0.000 0.960 78 R CB -0.156 30.084 30.300 -0.099 0.000 0.856 78 R HN 0.249 nan 8.270 nan 0.000 0.436 79 E N 0.227 120.431 120.200 0.007 0.000 2.110 79 E HA -0.145 4.286 4.350 0.135 0.000 0.193 79 E C 1.825 178.468 176.600 0.071 0.000 0.988 79 E CA 1.370 57.821 56.400 0.085 0.000 0.804 79 E CB -0.750 28.986 29.700 0.061 0.000 0.745 79 E HN 0.653 nan 8.360 nan 0.000 0.458 80 A N 0.372 123.152 122.820 -0.067 0.000 1.902 80 A HA 0.042 4.443 4.320 0.135 0.000 0.217 80 A C 2.507 180.007 177.584 -0.140 0.000 1.181 80 A CA 1.501 53.453 52.037 -0.142 0.000 0.623 80 A CB -0.334 18.439 19.000 -0.378 0.000 0.818 80 A HN 0.509 nan 8.150 nan 0.000 0.443 81 I N -1.831 118.641 120.570 -0.163 0.000 2.252 81 I HA -0.256 3.995 4.170 0.135 0.000 0.245 81 I C 2.522 178.754 176.117 0.191 0.000 1.102 81 I CA 1.248 62.558 61.300 0.016 0.000 1.385 81 I CB -0.350 37.722 38.000 0.121 0.000 1.064 81 I HN 0.716 nan 8.210 nan 0.000 0.414 82 W N 2.582 123.898 121.300 0.027 0.000 2.338 82 W HA -0.230 4.505 4.660 0.126 0.000 0.304 82 W C 2.569 179.121 176.519 0.055 0.000 1.212 82 W CA 1.388 58.764 57.345 0.052 0.000 1.264 82 W CB -0.197 29.268 29.460 0.009 0.000 1.142 82 W HN 0.077 nan 8.180 nan 0.000 0.512 83 R N -0.022 120.470 120.500 -0.014 0.000 2.105 83 R HA -0.185 4.236 4.340 0.135 0.000 0.239 83 R C 2.006 178.238 176.300 -0.114 0.000 1.135 83 R CA 1.661 57.699 56.100 -0.103 0.000 0.967 83 R CB -0.439 29.862 30.300 0.002 0.000 0.861 83 R HN 0.104 nan 8.270 nan 0.000 0.442 84 E N 0.661 120.850 120.200 -0.019 0.000 2.110 84 E HA -0.148 4.283 4.350 0.135 0.000 0.193 84 E C 2.044 178.736 176.600 0.153 0.000 0.988 84 E CA 0.972 57.422 56.400 0.083 0.000 0.804 84 E CB -0.136 29.620 29.700 0.093 0.000 0.745 84 E HN 0.406 nan 8.360 nan 0.000 0.458 85 I N 0.425 121.011 120.570 0.026 0.000 2.179 85 I HA -0.234 4.017 4.170 0.135 0.000 0.242 85 I C 2.387 178.255 176.117 -0.414 0.000 1.088 85 I CA 0.723 61.904 61.300 -0.199 0.000 1.357 85 I CB -0.240 37.598 38.000 -0.270 0.000 1.051 85 I HN -0.064 nan 8.210 nan 0.000 0.409 86 V N 1.151 120.706 119.914 -0.599 0.000 2.343 86 V HA -0.323 3.879 4.120 0.135 0.000 0.247 86 V C 2.535 178.469 176.094 -0.266 0.000 1.051 86 V CA 2.077 64.080 62.300 -0.495 0.000 1.036 86 V CB -0.720 30.786 31.823 -0.527 0.000 0.654 86 V HN 0.441 nan 8.190 nan 0.000 0.451 87 K N 0.006 120.293 120.400 -0.189 0.000 2.063 87 K HA -0.307 4.094 4.320 0.135 0.000 0.208 87 K C 2.252 178.784 176.600 -0.113 0.000 1.048 87 K CA 2.139 58.361 56.287 -0.109 0.000 0.928 87 K CB -0.159 32.307 32.500 -0.056 0.000 0.713 87 K HN 0.407 nan 8.250 nan 0.000 0.442 88 Q N 0.926 120.648 119.800 -0.130 0.000 2.119 88 Q HA -0.090 4.331 4.340 0.135 0.000 0.201 88 Q C 1.849 177.693 176.000 -0.261 0.000 0.972 88 Q CA 1.552 57.241 55.803 -0.191 0.000 0.847 88 Q CB 0.046 28.588 28.738 -0.327 0.000 0.903 88 Q HN 0.302 nan 8.270 nan 0.000 0.433 89 R N -0.610 119.726 120.500 -0.273 0.000 2.092 89 R HA -0.030 4.391 4.340 0.135 0.000 0.231 89 R C 2.319 178.511 176.300 -0.179 0.000 1.119 89 R CA 1.354 57.303 56.100 -0.252 0.000 0.970 89 R CB -0.317 29.837 30.300 -0.243 0.000 0.864 89 R HN 0.293 nan 8.270 nan 0.000 0.440 90 L N 0.814 121.948 121.223 -0.148 0.000 2.017 90 L HA -0.192 4.229 4.340 0.135 0.000 0.208 90 L C 2.655 179.472 176.870 -0.088 0.000 1.073 90 L CA 1.430 56.209 54.840 -0.102 0.000 0.745 90 L CB -0.489 41.520 42.059 -0.082 0.000 0.894 90 L HN 0.170 nan 8.230 nan 0.000 0.432 91 K N -0.179 120.168 120.400 -0.087 0.000 2.032 91 K HA -0.203 4.198 4.320 0.135 0.000 0.209 91 K C 2.061 178.613 176.600 -0.079 0.000 1.048 91 K CA 2.071 58.320 56.287 -0.063 0.000 0.927 91 K CB -0.152 32.323 32.500 -0.042 0.000 0.712 91 K HN 0.147 nan 8.250 nan 0.000 0.441 92 T N 1.425 115.899 114.554 -0.134 0.000 2.684 92 T HA -0.146 4.285 4.350 0.135 0.000 0.267 92 T C 1.239 175.866 174.700 -0.122 0.000 1.036 92 T CA 1.810 63.812 62.100 -0.163 0.000 1.148 92 T CB -0.386 68.322 68.868 -0.266 0.000 0.863 92 T HN 0.346 nan 8.240 nan 0.000 0.436 93 D N 0.597 120.929 120.400 -0.113 0.000 2.097 93 D HA 0.049 4.770 4.640 0.135 0.000 0.195 93 D C 1.268 177.531 176.300 -0.061 0.000 0.989 93 D CA 0.516 54.465 54.000 -0.086 0.000 0.827 93 D CB -0.409 40.344 40.800 -0.079 0.000 0.966 93 D HN 0.377 nan 8.370 nan 0.000 0.456 97 I N 1.113 121.665 120.570 -0.030 0.000 2.163 97 I HA -0.252 3.999 4.170 0.135 0.000 0.243 97 I C 2.776 178.883 176.117 -0.016 0.000 1.085 97 I CA 1.772 63.059 61.300 -0.023 0.000 1.347 97 I CB -0.130 37.857 38.000 -0.023 0.000 1.044 97 I HN 0.223 nan 8.210 nan 0.000 0.408 98 R N 0.752 121.244 120.500 -0.014 0.000 2.081 98 R HA -0.084 4.337 4.340 0.135 0.000 0.235 98 R C 0.677 176.974 176.300 -0.006 0.000 1.131 98 R CA 0.907 57.002 56.100 -0.008 0.000 0.960 98 R CB -0.817 29.480 30.300 -0.005 0.000 0.856 98 R HN 0.395 nan 8.270 nan 0.000 0.436 102 R N 0.914 121.413 120.500 -0.003 0.000 2.120 102 R HA 0.092 4.513 4.340 0.135 0.000 0.234 102 R C 2.358 178.658 176.300 -0.001 0.000 1.123 102 R CA 1.198 57.298 56.100 -0.001 0.000 0.975 102 R CB -0.026 30.274 30.300 0.001 0.000 0.866 102 R HN 0.076 nan 8.270 nan 0.000 0.446 103 L N -0.229 120.993 121.223 -0.002 0.000 2.127 103 L HA -0.030 4.391 4.340 0.135 0.000 0.203 103 L C 0.500 177.369 176.870 -0.002 0.000 1.080 103 L CA 0.065 54.904 54.840 -0.001 0.000 0.768 103 L CB -0.460 41.598 42.059 -0.002 0.000 0.924 103 L HN 0.235 nan 8.230 nan 0.000 0.444 104 N N 1.346 120.044 118.700 -0.003 0.000 2.705 104 N HA -0.217 4.604 4.740 0.135 0.000 0.302 104 N C -0.653 174.856 175.510 -0.003 0.000 1.168 104 N CA 0.518 53.566 53.050 -0.003 0.000 0.760 104 N CB -0.513 37.972 38.487 -0.003 0.000 0.986 104 N HN 0.441 nan 8.380 nan 0.000 0.568 105 I N 0.000 120.568 120.570 -0.003 0.000 2.984 105 I HA 0.000 4.251 4.170 0.135 0.000 0.288 105 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 105 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 105 I HN 0.000 nan 8.210 nan 0.000 0.494