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 1rbh_1_A DATA FIRST_RESID 21 DATA SEQUENCE SSSNYcNQMM KSRNLTKDRc KPVNTFVHES LADVQAVcSQ KNVAcKNGQT DATA SEQUENCE NcYQSYSTMS ITDcRETGSS KYPNcAYKTT QANKHIIVAc EGNPYVPVHF DATA SEQUENCE DASV 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.612 174.600 0.020 0.000 1.055 21 S CA 0.000 58.225 58.200 0.041 0.000 1.107 21 S CB 0.000 63.210 63.200 0.016 0.000 0.593 22 S N 1.124 116.841 115.700 0.029 0.000 2.746 22 S HA 0.343 4.801 4.470 -0.020 0.000 0.273 22 S C 0.836 175.451 174.600 0.025 0.000 1.172 22 S CA -0.784 57.426 58.200 0.017 0.000 1.116 22 S CB 1.423 64.629 63.200 0.010 0.000 1.057 22 S HN 0.415 nan 8.310 nan 0.000 0.483 23 S N 2.192 117.901 115.700 0.016 0.000 2.828 23 S HA -0.282 4.176 4.470 -0.020 0.000 0.411 23 S C 0.759 175.378 174.600 0.032 0.000 1.098 23 S CA 1.649 59.858 58.200 0.015 0.000 1.063 23 S CB -1.530 61.676 63.200 0.010 0.000 0.857 23 S HN 0.995 nan 8.310 nan 0.000 0.589 24 N N 0.206 118.938 118.700 0.053 0.000 2.399 24 N HA 0.172 4.900 4.740 -0.020 0.000 0.250 24 N C 0.569 176.130 175.510 0.085 0.000 1.272 24 N CA -0.338 52.762 53.050 0.083 0.000 0.928 24 N CB 0.034 38.583 38.487 0.103 0.000 1.158 24 N HN 0.126 nan 8.380 nan 0.000 0.463 25 Y N 0.664 120.965 120.300 0.001 0.000 2.151 25 Y HA -0.269 4.268 4.550 -0.022 0.000 0.284 25 Y C 1.946 177.819 175.900 -0.044 0.000 1.166 25 Y CA 1.527 59.606 58.100 -0.035 0.000 1.163 25 Y CB -0.550 37.889 38.460 -0.034 0.000 0.974 25 Y HN 0.644 nan 8.280 nan 0.000 0.511 26 c N 0.833 119.456 118.600 0.039 0.000 2.453 26 c HA -0.180 4.378 4.570 -0.020 0.000 0.277 26 c C 2.576 176.583 174.090 -0.138 0.000 1.262 26 c CA 1.494 57.791 56.329 -0.053 0.000 1.718 26 c CB -1.461 41.125 42.510 0.126 0.000 2.031 26 c HN 0.658 nan 8.230 nan 0.000 0.480 27 N N 0.148 118.862 118.700 0.024 0.000 2.120 27 N HA -0.186 4.541 4.740 -0.020 0.000 0.188 27 N C 1.847 177.330 175.510 -0.045 0.000 1.024 27 N CA 1.230 54.327 53.050 0.077 0.000 0.852 27 N CB -0.254 38.302 38.487 0.116 0.000 1.003 27 N HN 0.678 nan 8.380 nan 0.000 0.424 28 Q N 0.194 119.927 119.800 -0.112 0.000 2.020 28 Q HA -0.050 4.278 4.340 -0.020 0.000 0.202 28 Q C 2.049 177.900 176.000 -0.248 0.000 0.982 28 Q CA 1.132 56.841 55.803 -0.156 0.000 0.838 28 Q CB -0.007 28.632 28.738 -0.165 0.000 0.899 28 Q HN 0.347 nan 8.270 nan 0.000 0.423 29 M N -0.345 118.976 119.600 -0.466 0.000 2.319 29 M HA -0.039 4.429 4.480 -0.020 0.000 0.265 29 M C 1.974 178.143 176.300 -0.218 0.000 1.068 29 M CA 1.020 55.994 55.300 -0.543 0.000 1.118 29 M CB -0.367 31.481 32.600 -1.253 0.000 1.395 29 M HN 0.313 nan 8.290 nan 0.000 0.435 30 M N -0.444 119.072 119.600 -0.140 0.000 2.175 30 M HA -0.158 4.310 4.480 -0.020 0.000 0.264 30 M C 2.019 178.303 176.300 -0.027 0.000 1.063 30 M CA 1.395 56.662 55.300 -0.055 0.000 1.119 30 M CB -1.129 31.310 32.600 -0.269 0.000 1.377 30 M HN 0.080 nan 8.290 nan 0.000 0.415 31 K N 1.027 121.404 120.400 -0.039 0.000 2.007 31 K HA -0.063 4.245 4.320 -0.020 0.000 0.206 31 K C 2.095 178.684 176.600 -0.020 0.000 1.047 31 K CA 1.962 58.245 56.287 -0.008 0.000 0.937 31 K CB -0.342 32.152 32.500 -0.011 0.000 0.718 31 K HN 0.342 nan 8.250 nan 0.000 0.438 32 S N 0.420 116.086 115.700 -0.055 0.000 2.374 32 S HA -0.134 4.323 4.470 -0.020 0.000 0.227 32 S C 1.607 176.190 174.600 -0.028 0.000 1.037 32 S CA 0.891 59.060 58.200 -0.053 0.000 1.024 32 S CB -0.388 62.757 63.200 -0.092 0.000 0.861 32 S HN 0.165 nan 8.310 nan 0.000 0.456 33 R N 2.153 122.644 120.500 -0.015 0.000 2.363 33 R HA 0.232 4.559 4.340 -0.020 0.000 0.236 33 R C 0.468 176.781 176.300 0.021 0.000 0.966 33 R CA 0.222 56.335 56.100 0.022 0.000 1.100 33 R CB -1.769 28.587 30.300 0.093 0.000 1.125 33 R HN 0.787 nan 8.270 nan 0.000 0.514 34 N N 0.414 119.123 118.700 0.014 0.000 2.754 34 N HA -0.209 4.519 4.740 -0.020 0.000 0.248 34 N C -0.111 175.410 175.510 0.019 0.000 1.093 34 N CA -0.051 53.009 53.050 0.018 0.000 0.699 34 N CB -0.607 37.887 38.487 0.012 0.000 1.016 34 N HN 0.134 nan 8.380 nan 0.000 0.552 35 L N -0.518 120.717 121.223 0.021 0.000 2.357 35 L HA 0.139 4.467 4.340 -0.020 0.000 0.211 35 L C 2.074 178.973 176.870 0.048 0.000 1.075 35 L CA 1.696 56.544 54.840 0.013 0.000 0.830 35 L CB 0.251 42.296 42.059 -0.023 0.000 0.996 35 L HN 0.455 nan 8.230 nan 0.000 0.467 36 T N -5.342 109.258 114.554 0.076 0.000 3.252 36 T HA 0.196 4.534 4.350 -0.020 0.000 0.286 36 T C 1.234 176.043 174.700 0.180 0.000 1.013 36 T CA -0.398 61.793 62.100 0.150 0.000 0.914 36 T CB 0.096 69.080 68.868 0.194 0.000 1.131 36 T HN 0.009 nan 8.240 nan 0.000 0.529 37 K N 1.756 122.233 120.400 0.129 0.000 2.155 37 K HA -0.017 4.291 4.320 -0.020 0.000 0.203 37 K C 0.927 177.661 176.600 0.223 0.000 1.052 37 K CA 1.570 57.942 56.287 0.141 0.000 0.948 37 K CB 0.067 32.614 32.500 0.078 0.000 0.728 37 K HN 0.520 nan 8.250 nan 0.000 0.448 38 D N -0.481 119.999 120.400 0.134 0.000 2.535 38 D HA 0.042 4.670 4.640 -0.020 0.000 0.229 38 D C -0.111 176.008 176.300 -0.301 0.000 1.238 38 D CA -0.424 53.571 54.000 -0.009 0.000 0.824 38 D CB 0.174 40.952 40.800 -0.037 0.000 1.045 38 D HN 0.148 nan 8.370 nan 0.000 0.500 39 R N -2.326 118.089 120.500 -0.141 0.000 2.774 39 R HA 0.588 4.916 4.340 -0.020 0.000 0.279 39 R C -1.752 174.643 176.300 0.159 0.000 1.022 39 R CA -0.889 55.095 56.100 -0.193 0.000 0.855 39 R CB 0.177 30.406 30.300 -0.118 0.000 1.279 39 R HN -0.064 nan 8.270 nan 0.000 0.485 40 c N 1.217 119.923 118.600 0.176 0.000 2.281 40 c HA 0.504 5.062 4.570 -0.020 0.000 0.325 40 c C -0.188 174.001 174.090 0.165 0.000 1.282 40 c CA -0.476 55.985 56.329 0.221 0.000 1.640 40 c CB 0.737 43.344 42.510 0.162 0.000 2.288 40 c HN 0.695 nan 8.230 nan 0.000 0.507 41 K N 4.051 124.580 120.400 0.214 0.000 2.234 41 K HA 0.246 4.554 4.320 -0.020 0.000 0.282 41 K C -1.790 174.930 176.600 0.199 0.000 1.039 41 K CA -1.110 55.261 56.287 0.140 0.000 0.928 41 K CB 1.185 33.731 32.500 0.077 0.000 1.039 41 K HN 0.291 nan 8.250 nan 0.000 0.470 42 P HA -0.150 nan 4.420 nan 0.000 0.216 42 P C -0.333 177.067 177.300 0.168 0.000 1.153 42 P CA 0.679 63.850 63.100 0.118 0.000 0.848 42 P CB 0.131 31.866 31.700 0.059 0.000 0.787 43 V N -4.454 115.524 119.914 0.106 0.000 2.971 43 V HA 0.791 4.898 4.120 -0.020 0.000 0.309 43 V C -1.274 174.795 176.094 -0.041 0.000 1.130 43 V CA -1.123 61.217 62.300 0.067 0.000 0.964 43 V CB 2.193 34.040 31.823 0.039 0.000 1.029 43 V HN -0.080 nan 8.190 nan 0.000 0.427 44 N N 0.553 119.172 118.700 -0.135 0.000 2.504 44 N HA 0.702 5.429 4.740 -0.020 0.000 0.268 44 N C -1.311 173.946 175.510 -0.423 0.000 1.184 44 N CA -0.125 52.729 53.050 -0.327 0.000 0.875 44 N CB 2.769 40.984 38.487 -0.454 0.000 1.630 44 N HN 0.964 nan 8.380 nan 0.000 0.486 45 T N 2.152 116.338 114.554 -0.614 0.000 2.807 45 T HA 0.551 4.889 4.350 -0.020 0.000 0.279 45 T C -1.113 173.154 174.700 -0.722 0.000 0.993 45 T CA -0.184 61.557 62.100 -0.598 0.000 0.970 45 T CB 0.227 68.612 68.868 -0.805 0.000 0.950 45 T HN 0.259 nan 8.240 nan 0.000 0.441 46 F N 1.611 121.410 119.950 -0.252 0.000 2.469 46 F HA 0.596 5.115 4.527 -0.014 0.000 0.332 46 F C 0.016 175.609 175.800 -0.344 0.000 1.103 46 F CA -1.014 56.829 58.000 -0.263 0.000 0.979 46 F CB 1.529 40.443 39.000 -0.144 0.000 1.137 46 F HN 0.173 nan 8.300 nan 0.000 0.463 47 V N 3.287 123.124 119.914 -0.130 0.000 2.370 47 V HA 0.243 4.351 4.120 -0.020 0.000 0.283 47 V C -0.227 175.756 176.094 -0.184 0.000 1.023 47 V CA -0.806 61.435 62.300 -0.099 0.000 0.857 47 V CB 1.006 32.853 31.823 0.040 0.000 0.985 47 V HN 0.642 nan 8.190 nan 0.000 0.443 48 H N 4.423 123.530 119.070 0.063 0.000 2.508 48 H HA 0.506 5.050 4.556 -0.019 0.000 0.224 48 H C -0.317 175.027 175.328 0.026 0.000 1.723 48 H CA -0.186 55.881 56.048 0.032 0.000 1.251 48 H CB 0.462 30.215 29.762 -0.014 0.000 1.627 48 H HN 0.637 nan 8.280 nan 0.000 0.543 49 E N 0.692 120.947 120.200 0.091 0.000 2.446 49 E HA 0.187 4.525 4.350 -0.020 0.000 0.276 49 E C -0.129 176.501 176.600 0.051 0.000 0.969 49 E CA -0.754 55.686 56.400 0.068 0.000 0.800 49 E CB 1.970 31.705 29.700 0.058 0.000 1.341 49 E HN 0.396 nan 8.360 nan 0.000 0.460 50 S N 0.139 115.863 115.700 0.040 0.000 2.585 50 S HA 0.060 4.518 4.470 -0.020 0.000 0.273 50 S C 1.211 175.827 174.600 0.027 0.000 1.339 50 S CA -0.512 57.707 58.200 0.032 0.000 1.028 50 S CB 0.634 63.849 63.200 0.026 0.000 0.906 50 S HN 0.536 nan 8.310 nan 0.000 0.528 51 L N 2.491 123.727 121.223 0.021 0.000 2.012 51 L HA 0.011 4.339 4.340 -0.020 0.000 0.210 51 L C 2.575 179.451 176.870 0.010 0.000 1.073 51 L CA 2.545 57.394 54.840 0.015 0.000 0.748 51 L CB -1.550 40.516 42.059 0.011 0.000 0.891 51 L HN 0.955 nan 8.230 nan 0.000 0.431 52 A N -1.217 121.609 122.820 0.010 0.000 1.969 52 A HA -0.163 4.145 4.320 -0.020 0.000 0.218 52 A C 1.925 179.513 177.584 0.008 0.000 1.169 52 A CA 1.584 53.625 52.037 0.006 0.000 0.635 52 A CB -0.692 18.313 19.000 0.008 0.000 0.810 52 A HN 0.529 nan 8.150 nan 0.000 0.445 53 D N -0.388 120.021 120.400 0.015 0.000 2.178 53 D HA -0.064 4.563 4.640 -0.020 0.000 0.202 53 D C 1.949 178.258 176.300 0.014 0.000 0.974 53 D CA 1.104 55.115 54.000 0.019 0.000 0.841 53 D CB -0.167 40.650 40.800 0.028 0.000 0.953 53 D HN 0.237 nan 8.370 nan 0.000 0.478 54 V N 0.661 120.584 119.914 0.015 0.000 2.488 54 V HA -0.180 3.928 4.120 -0.020 0.000 0.246 54 V C 2.344 178.430 176.094 -0.013 0.000 1.046 54 V CA 1.279 63.587 62.300 0.013 0.000 1.053 54 V CB -0.406 31.436 31.823 0.031 0.000 0.679 54 V HN 0.159 nan 8.190 nan 0.000 0.458 55 Q N 0.036 119.825 119.800 -0.018 0.000 2.170 55 Q HA -0.141 4.187 4.340 -0.020 0.000 0.203 55 Q C 2.354 178.322 176.000 -0.053 0.000 0.976 55 Q CA 1.559 57.338 55.803 -0.041 0.000 0.858 55 Q CB -0.384 28.337 28.738 -0.029 0.000 0.907 55 Q HN 0.669 nan 8.270 nan 0.000 0.433 56 A N 0.330 123.130 122.820 -0.034 0.000 2.070 56 A HA -0.120 4.188 4.320 -0.020 0.000 0.220 56 A C 2.195 179.735 177.584 -0.074 0.000 1.159 56 A CA 0.995 53.011 52.037 -0.036 0.000 0.656 56 A CB -0.437 18.560 19.000 -0.005 0.000 0.800 56 A HN 0.220 nan 8.150 nan 0.000 0.453 57 V N -1.091 118.773 119.914 -0.083 0.000 2.720 57 V HA -0.278 3.829 4.120 -0.020 0.000 0.256 57 V C 2.226 178.216 176.094 -0.173 0.000 1.082 57 V CA 1.674 63.908 62.300 -0.111 0.000 1.101 57 V CB -1.122 30.661 31.823 -0.067 0.000 0.693 57 V HN 0.705 nan 8.190 nan 0.000 0.479 58 c N 0.866 119.316 118.600 -0.250 0.000 2.485 58 c HA -0.004 4.553 4.570 -0.020 0.000 0.283 58 c C 2.246 175.946 174.090 -0.650 0.000 1.478 58 c CA 1.015 57.022 56.329 -0.537 0.000 1.741 58 c CB -1.606 40.661 42.510 -0.406 0.000 1.675 58 c HN 0.720 nan 8.230 nan 0.000 0.573 59 S N -1.596 113.911 115.700 -0.322 0.000 2.754 59 S HA 0.244 4.701 4.470 -0.020 0.000 0.247 59 S C 0.262 174.810 174.600 -0.087 0.000 1.031 59 S CA -0.423 57.660 58.200 -0.196 0.000 1.014 59 S CB 0.015 63.170 63.200 -0.075 0.000 0.918 59 S HN 0.678 nan 8.310 nan 0.000 0.519 60 Q N 1.146 120.866 119.800 -0.133 0.000 3.065 60 Q HA 0.422 4.750 4.340 -0.020 0.000 0.207 60 Q C -0.489 175.467 176.000 -0.073 0.000 1.165 60 Q CA -0.758 54.844 55.803 -0.334 0.000 0.371 60 Q CB 0.115 28.415 28.738 -0.731 0.000 5.665 60 Q HN 0.146 nan 8.270 nan 0.000 0.313 61 K N 2.226 122.533 120.400 -0.155 0.000 2.316 61 K HA 0.068 4.376 4.320 -0.020 0.000 0.289 61 K C -0.594 176.012 176.600 0.010 0.000 1.070 61 K CA 0.148 56.460 56.287 0.042 0.000 0.928 61 K CB 0.015 32.544 32.500 0.048 0.000 1.039 61 K HN 0.371 nan 8.250 nan 0.000 0.480 62 N N 3.846 122.531 118.700 -0.026 0.000 2.475 62 N HA 0.147 4.875 4.740 -0.020 0.000 0.267 62 N C -0.691 174.664 175.510 -0.258 0.000 1.169 62 N CA -0.162 52.675 53.050 -0.355 0.000 0.947 62 N CB 0.498 38.856 38.487 -0.214 0.000 1.061 62 N HN 0.356 nan 8.380 nan 0.000 0.466 63 V N 0.239 119.960 119.914 -0.322 0.000 3.160 63 V HA 0.795 4.903 4.120 -0.020 0.000 0.310 63 V C -0.120 175.860 176.094 -0.190 0.000 1.181 63 V CA -1.266 60.919 62.300 -0.191 0.000 1.047 63 V CB 0.950 32.687 31.823 -0.143 0.000 1.068 63 V HN 0.692 nan 8.190 nan 0.000 0.441 64 A N 0.427 123.173 122.820 -0.123 0.000 2.407 64 A HA 0.584 4.892 4.320 -0.020 0.000 0.248 64 A C 0.406 177.933 177.584 -0.095 0.000 1.082 64 A CA -0.094 51.884 52.037 -0.098 0.000 0.785 64 A CB -0.064 18.896 19.000 -0.067 0.000 1.020 64 A HN 1.158 nan 8.150 nan 0.000 0.489 65 c N 1.182 119.733 118.600 -0.082 0.000 2.500 65 c HA 0.230 4.788 4.570 -0.020 0.000 0.367 65 c C 2.056 176.113 174.090 -0.055 0.000 1.283 65 c CA -0.568 55.718 56.329 -0.071 0.000 2.456 65 c CB 0.418 42.894 42.510 -0.057 0.000 2.457 65 c HN 1.031 nan 8.230 nan 0.000 0.632 66 K N 1.506 121.877 120.400 -0.049 0.000 2.160 66 K HA -0.186 4.121 4.320 -0.020 0.000 0.206 66 K C 1.416 177.996 176.600 -0.034 0.000 1.047 66 K CA 2.014 58.278 56.287 -0.038 0.000 0.930 66 K CB -0.266 32.216 32.500 -0.031 0.000 0.720 66 K HN 0.764 nan 8.250 nan 0.000 0.450 67 N N -0.343 118.335 118.700 -0.038 0.000 2.521 67 N HA -0.036 4.692 4.740 -0.020 0.000 0.188 67 N C 1.102 176.594 175.510 -0.030 0.000 1.146 67 N CA 1.154 54.184 53.050 -0.034 0.000 0.893 67 N CB 0.380 38.844 38.487 -0.039 0.000 0.975 67 N HN 0.288 nan 8.380 nan 0.000 0.451 68 G N -1.296 107.484 108.800 -0.033 0.000 2.284 68 G HA2 -0.299 3.649 3.960 -0.020 0.000 0.230 68 G HA3 -0.299 3.649 3.960 -0.020 0.000 0.230 68 G C 0.012 174.893 174.900 -0.031 0.000 1.021 68 G CA 0.069 45.151 45.100 -0.030 0.000 0.619 68 G HN 0.440 nan 8.290 nan 0.000 0.510 69 Q N 0.993 120.776 119.800 -0.028 0.000 2.524 69 Q HA 0.377 4.704 4.340 -0.020 0.000 0.246 69 Q C 1.332 177.311 176.000 -0.036 0.000 1.063 69 Q CA 1.411 57.201 55.803 -0.022 0.000 0.945 69 Q CB 0.652 29.384 28.738 -0.010 0.000 1.292 69 Q HN 0.627 nan 8.270 nan 0.000 0.518 70 T N -1.433 113.103 114.554 -0.029 0.000 3.248 70 T HA 0.116 4.454 4.350 -0.020 0.000 0.271 70 T C 0.400 175.057 174.700 -0.072 0.000 1.005 70 T CA -0.509 61.553 62.100 -0.063 0.000 0.902 70 T CB -0.250 68.589 68.868 -0.049 0.000 1.102 70 T HN 0.498 nan 8.240 nan 0.000 0.548 71 N N 0.517 119.206 118.700 -0.017 0.000 2.451 71 N HA 0.172 4.900 4.740 -0.020 0.000 0.264 71 N C -0.537 174.971 175.510 -0.003 0.000 1.167 71 N CA -0.455 52.641 53.050 0.077 0.000 0.898 71 N CB -0.639 37.961 38.487 0.189 0.000 1.176 71 N HN 0.278 nan 8.380 nan 0.000 0.507 72 c N 0.471 118.925 118.600 -0.243 0.000 2.397 72 c HA 0.621 5.179 4.570 -0.020 0.000 0.343 72 c C -0.807 172.919 174.090 -0.607 0.000 1.188 72 c CA -0.413 55.776 56.329 -0.233 0.000 1.992 72 c CB 0.030 42.443 42.510 -0.163 0.000 2.358 72 c HN 0.445 nan 8.230 nan 0.000 0.518 73 Y N 0.720 120.972 120.300 -0.079 0.000 2.457 73 Y HA 0.493 5.031 4.550 -0.020 0.000 0.343 73 Y C -0.106 175.721 175.900 -0.122 0.000 0.994 73 Y CA -0.494 57.553 58.100 -0.089 0.000 1.031 73 Y CB 1.265 39.674 38.460 -0.086 0.000 1.246 73 Y HN 0.616 nan 8.280 nan 0.000 0.449 74 Q N 2.065 121.852 119.800 -0.022 0.000 2.293 74 Q HA 0.532 4.860 4.340 -0.020 0.000 0.261 74 Q C -0.674 175.289 176.000 -0.061 0.000 0.960 74 Q CA -0.869 54.906 55.803 -0.047 0.000 0.882 74 Q CB 1.288 29.990 28.738 -0.061 0.000 1.275 74 Q HN 0.797 nan 8.270 nan 0.000 0.445 75 S N 3.045 118.739 115.700 -0.010 0.000 2.562 75 S HA 0.047 4.505 4.470 -0.020 0.000 0.281 75 S C 0.382 175.059 174.600 0.128 0.000 1.333 75 S CA -0.344 57.849 58.200 -0.011 0.000 1.052 75 S CB 0.333 63.560 63.200 0.044 0.000 0.884 75 S HN 0.663 nan 8.310 nan 0.000 0.506 76 Y N 1.918 122.304 120.300 0.142 0.000 2.242 76 Y HA 0.088 4.627 4.550 -0.019 0.000 0.291 76 Y C 1.931 177.960 175.900 0.216 0.000 1.137 76 Y CA 0.784 58.974 58.100 0.150 0.000 1.181 76 Y CB -0.594 37.919 38.460 0.089 0.000 0.989 76 Y HN 0.672 nan 8.280 nan 0.000 0.527 77 S N -0.872 114.990 115.700 0.269 0.000 2.718 77 S HA 0.431 4.888 4.470 -0.020 0.000 0.300 77 S C -0.016 174.480 174.600 -0.173 0.000 1.117 77 S CA -0.644 57.608 58.200 0.087 0.000 1.002 77 S CB 0.639 63.882 63.200 0.071 0.000 1.092 77 S HN 0.287 nan 8.310 nan 0.000 0.542 78 T N 0.968 115.304 114.554 -0.363 0.000 2.868 78 T HA 0.591 4.929 4.350 -0.020 0.000 0.292 78 T C -0.127 174.503 174.700 -0.118 0.000 1.028 78 T CA -0.442 61.436 62.100 -0.370 0.000 1.059 78 T CB 0.260 68.941 68.868 -0.311 0.000 0.991 78 T HN 0.531 nan 8.240 nan 0.000 0.531 79 M N 1.486 121.055 119.600 -0.053 0.000 2.572 79 M HA 0.389 4.857 4.480 -0.020 0.000 0.299 79 M C 0.118 176.444 176.300 0.042 0.000 1.205 79 M CA -0.913 54.396 55.300 0.015 0.000 0.876 79 M CB 2.625 35.254 32.600 0.048 0.000 1.728 79 M HN 0.753 nan 8.290 nan 0.000 0.458 80 S N 2.905 118.646 115.700 0.068 0.000 2.488 80 S HA 0.552 5.010 4.470 -0.020 0.000 0.278 80 S C -0.716 173.990 174.600 0.176 0.000 1.259 80 S CA -0.569 57.691 58.200 0.101 0.000 1.061 80 S CB -0.432 62.823 63.200 0.092 0.000 0.910 80 S HN 0.514 nan 8.310 nan 0.000 0.491 81 I N 2.004 122.672 120.570 0.162 0.000 2.730 81 I HA 0.663 4.820 4.170 -0.020 0.000 0.298 81 I C -0.720 175.499 176.117 0.169 0.000 1.089 81 I CA -0.699 60.691 61.300 0.150 0.000 1.041 81 I CB 2.524 40.588 38.000 0.106 0.000 1.235 81 I HN 0.314 nan 8.210 nan 0.000 0.423 82 T N 2.963 117.626 114.554 0.182 0.000 2.786 82 T HA 0.375 4.713 4.350 -0.020 0.000 0.283 82 T C -0.917 173.882 174.700 0.165 0.000 0.992 82 T CA -0.447 61.772 62.100 0.198 0.000 0.954 82 T CB 0.918 69.957 68.868 0.285 0.000 0.934 82 T HN 0.532 nan 8.240 nan 0.000 0.440 83 D N 1.971 122.441 120.400 0.117 0.000 2.225 83 D HA 0.335 4.963 4.640 -0.020 0.000 0.248 83 D C -0.469 175.905 176.300 0.122 0.000 1.096 83 D CA -0.179 53.866 54.000 0.075 0.000 0.863 83 D CB 1.384 42.224 40.800 0.065 0.000 1.156 83 D HN 0.475 nan 8.370 nan 0.000 0.450 84 c N 2.468 121.123 118.600 0.091 0.000 2.319 84 c HA 0.558 5.115 4.570 -0.020 0.000 0.323 84 c C 0.286 174.500 174.090 0.205 0.000 1.277 84 c CA -0.770 55.644 56.329 0.142 0.000 1.517 84 c CB 0.449 42.955 42.510 -0.007 0.000 2.206 84 c HN 0.582 nan 8.230 nan 0.000 0.486 85 R N 2.272 122.954 120.500 0.302 0.000 2.575 85 R HA 0.392 4.720 4.340 -0.020 0.000 0.293 85 R C -0.533 175.889 176.300 0.204 0.000 0.983 85 R CA -0.154 56.091 56.100 0.243 0.000 0.887 85 R CB 0.695 31.070 30.300 0.125 0.000 1.184 85 R HN 0.789 nan 8.270 nan 0.000 0.445 86 E N 1.943 122.178 120.200 0.058 0.000 2.413 86 E HA 0.033 4.370 4.350 -0.020 0.000 0.263 86 E C -0.124 176.393 176.600 -0.138 0.000 1.015 86 E CA 0.547 56.775 56.400 -0.286 0.000 0.916 86 E CB 0.706 30.256 29.700 -0.250 0.000 0.947 86 E HN 0.766 nan 8.360 nan 0.000 0.440 87 T N -0.274 114.176 114.554 -0.173 0.000 2.766 87 T HA 0.167 4.505 4.350 -0.020 0.000 0.295 87 T C 1.272 175.928 174.700 -0.073 0.000 1.024 87 T CA -0.377 61.671 62.100 -0.085 0.000 1.018 87 T CB 1.252 70.072 68.868 -0.080 0.000 1.002 87 T HN 0.502 nan 8.240 nan 0.000 0.532 88 G N -0.248 108.527 108.800 -0.042 0.000 2.598 88 G HA2 0.035 3.983 3.960 -0.020 0.000 0.215 88 G HA3 0.035 3.983 3.960 -0.020 0.000 0.215 88 G C 1.021 175.900 174.900 -0.035 0.000 1.131 88 G CA 0.095 45.176 45.100 -0.031 0.000 0.785 88 G HN 0.707 nan 8.290 nan 0.000 0.539 89 S N -0.158 115.515 115.700 -0.044 0.000 2.574 89 S HA 0.328 4.786 4.470 -0.020 0.000 0.242 89 S C 0.522 175.088 174.600 -0.056 0.000 0.982 89 S CA -0.379 57.797 58.200 -0.040 0.000 0.977 89 S CB 0.636 63.816 63.200 -0.033 0.000 0.814 89 S HN 0.195 nan 8.310 nan 0.000 0.464 90 S N 2.841 118.495 115.700 -0.078 0.000 2.457 90 S HA 0.513 4.971 4.470 -0.020 0.000 0.289 90 S C -0.834 173.733 174.600 -0.054 0.000 1.163 90 S CA -0.488 57.651 58.200 -0.101 0.000 1.078 90 S CB 0.114 63.198 63.200 -0.194 0.000 0.987 90 S HN 0.106 nan 8.310 nan 0.000 0.482 91 K N 3.753 124.133 120.400 -0.033 0.000 2.513 91 K HA 0.162 4.470 4.320 -0.020 0.000 0.251 91 K C -1.202 175.419 176.600 0.036 0.000 0.939 91 K CA -0.602 55.692 56.287 0.012 0.000 0.793 91 K CB 1.199 33.703 32.500 0.007 0.000 1.241 91 K HN 0.753 nan 8.250 nan 0.000 0.431 92 Y N 5.122 125.414 120.300 -0.014 0.000 2.712 92 Y HA -0.025 4.514 4.550 -0.019 0.000 0.333 92 Y C -0.753 175.146 175.900 -0.002 0.000 1.225 92 Y CA -0.469 57.630 58.100 -0.002 0.000 1.499 92 Y CB 0.672 39.136 38.460 0.005 0.000 1.288 92 Y HN 0.486 nan 8.280 nan 0.000 0.575 93 P HA 0.002 nan 4.420 nan 0.000 0.245 93 P C -0.871 176.148 177.300 -0.469 0.000 1.206 93 P CA 0.675 63.126 63.100 -1.083 0.000 0.781 93 P CB 0.163 31.338 31.700 -0.875 0.000 0.994 94 N N 0.226 118.786 118.700 -0.234 0.000 3.298 94 N HA 0.142 4.869 4.740 -0.020 0.000 0.292 94 N C -0.210 175.252 175.510 -0.080 0.000 1.271 94 N CA -0.387 52.588 53.050 -0.125 0.000 1.184 94 N CB -0.389 38.042 38.487 -0.092 0.000 1.452 94 N HN 0.096 nan 8.380 nan 0.000 0.534 95 c N 1.232 119.806 118.600 -0.045 0.000 2.679 95 c HA 0.529 5.087 4.570 -0.020 0.000 0.417 95 c C 1.046 175.076 174.090 -0.101 0.000 1.302 95 c CA -0.657 55.646 56.329 -0.045 0.000 1.973 95 c CB -0.958 41.633 42.510 0.135 0.000 2.715 95 c HN 0.601 nan 8.230 nan 0.000 0.628 96 A N 2.289 124.917 122.820 -0.320 0.000 2.486 96 A HA 0.802 5.110 4.320 -0.020 0.000 0.300 96 A C -1.565 175.712 177.584 -0.512 0.000 1.048 96 A CA -0.401 51.498 52.037 -0.230 0.000 0.696 96 A CB 0.841 19.765 19.000 -0.126 0.000 1.278 96 A HN 0.772 nan 8.150 nan 0.000 0.405 97 Y N 1.095 121.414 120.300 0.033 0.000 2.512 97 Y HA 0.519 5.055 4.550 -0.024 0.000 0.348 97 Y C 0.158 176.087 175.900 0.049 0.000 0.990 97 Y CA -0.881 57.245 58.100 0.044 0.000 1.033 97 Y CB 2.082 40.578 38.460 0.060 0.000 1.259 97 Y HN 0.462 nan 8.280 nan 0.000 0.461 98 K N 1.884 122.388 120.400 0.174 0.000 2.183 98 K HA 0.413 4.720 4.320 -0.020 0.000 0.274 98 K C -0.754 175.949 176.600 0.173 0.000 1.009 98 K CA -0.375 55.991 56.287 0.132 0.000 0.888 98 K CB 1.400 33.950 32.500 0.084 0.000 1.078 98 K HN 0.625 nan 8.250 nan 0.000 0.459 99 T N 2.530 117.175 114.554 0.151 0.000 2.743 99 T HA 0.289 4.627 4.350 -0.020 0.000 0.292 99 T C -0.284 174.482 174.700 0.110 0.000 0.972 99 T CA -0.299 61.896 62.100 0.159 0.000 0.967 99 T CB 0.645 69.616 68.868 0.171 0.000 0.926 99 T HN 0.320 nan 8.240 nan 0.000 0.459 100 T N 3.824 118.440 114.554 0.104 0.000 2.809 100 T HA 0.421 4.759 4.350 -0.020 0.000 0.284 100 T C -0.398 174.340 174.700 0.064 0.000 0.992 100 T CA -0.761 61.382 62.100 0.072 0.000 0.957 100 T CB 1.660 70.569 68.868 0.068 0.000 0.942 100 T HN 0.439 nan 8.240 nan 0.000 0.439 101 Q N 2.294 122.115 119.800 0.036 0.000 2.241 101 Q HA 0.764 5.092 4.340 -0.020 0.000 0.254 101 Q C -1.053 174.963 176.000 0.026 0.000 0.917 101 Q CA -0.413 55.402 55.803 0.019 0.000 0.919 101 Q CB 1.156 29.874 28.738 -0.033 0.000 1.237 101 Q HN 0.907 nan 8.270 nan 0.000 0.434 102 A N 3.788 126.632 122.820 0.039 0.000 2.599 102 A HA 0.652 4.960 4.320 -0.020 0.000 0.290 102 A C -1.560 176.048 177.584 0.040 0.000 1.101 102 A CA -0.936 51.123 52.037 0.038 0.000 0.674 102 A CB 1.462 20.492 19.000 0.050 0.000 1.277 102 A HN 0.774 nan 8.150 nan 0.000 0.419 103 N N 1.301 120.016 118.700 0.026 0.000 2.479 103 N HA 0.456 5.184 4.740 -0.020 0.000 0.261 103 N C -1.288 174.222 175.510 -0.001 0.000 0.979 103 N CA -0.231 52.825 53.050 0.010 0.000 0.930 103 N CB 1.587 40.068 38.487 -0.009 0.000 1.172 103 N HN 0.545 nan 8.380 nan 0.000 0.499 104 K N 0.844 121.243 120.400 -0.001 0.000 2.512 104 K HA 0.362 4.670 4.320 -0.020 0.000 0.263 104 K C -0.783 175.790 176.600 -0.045 0.000 0.966 104 K CA -0.783 55.509 56.287 0.008 0.000 0.851 104 K CB 2.200 34.754 32.500 0.090 0.000 1.395 104 K HN 0.422 nan 8.250 nan 0.000 0.440 105 H N 1.808 120.909 119.070 0.052 0.000 2.764 105 H HA 0.189 4.732 4.556 -0.021 0.000 0.341 105 H C 0.200 175.536 175.328 0.012 0.000 1.072 105 H CA 0.151 56.218 56.048 0.032 0.000 1.444 105 H CB 0.662 30.436 29.762 0.020 0.000 1.458 105 H HN 0.477 nan 8.280 nan 0.000 0.572 106 I N 0.373 120.986 120.570 0.072 0.000 2.607 106 I HA 0.517 4.674 4.170 -0.020 0.000 0.305 106 I C -0.477 175.539 176.117 -0.169 0.000 0.995 106 I CA -0.936 60.321 61.300 -0.073 0.000 1.148 106 I CB 1.611 39.587 38.000 -0.041 0.000 1.323 106 I HN 0.323 nan 8.210 nan 0.000 0.461 107 I N 5.653 125.999 120.570 -0.373 0.000 2.447 107 I HA 0.465 4.623 4.170 -0.020 0.000 0.287 107 I C -0.491 175.381 176.117 -0.409 0.000 1.023 107 I CA -0.898 60.231 61.300 -0.285 0.000 1.083 107 I CB 1.953 39.827 38.000 -0.209 0.000 1.245 107 I HN 0.547 nan 8.210 nan 0.000 0.434 108 V N 2.684 122.464 119.914 -0.223 0.000 2.864 108 V HA 0.933 5.041 4.120 -0.020 0.000 0.314 108 V C -0.060 176.012 176.094 -0.037 0.000 1.073 108 V CA -0.737 61.469 62.300 -0.157 0.000 0.956 108 V CB 1.711 33.471 31.823 -0.105 0.000 1.023 108 V HN 0.733 nan 8.190 nan 0.000 0.435 109 A N 2.049 124.865 122.820 -0.007 0.000 2.301 109 A HA 0.775 5.083 4.320 -0.020 0.000 0.312 109 A C -0.148 177.415 177.584 -0.034 0.000 1.182 109 A CA -0.337 51.715 52.037 0.024 0.000 0.826 109 A CB 0.559 19.596 19.000 0.062 0.000 1.134 109 A HN 1.143 nan 8.150 nan 0.000 0.501 110 c N 1.371 119.913 118.600 -0.097 0.000 2.561 110 c HA 0.852 5.410 4.570 -0.020 0.000 0.319 110 c C 0.069 173.871 174.090 -0.481 0.000 1.198 110 c CA -0.466 55.596 56.329 -0.444 0.000 1.665 110 c CB 0.928 42.874 42.510 -0.940 0.000 2.258 110 c HN 0.963 nan 8.230 nan 0.000 0.493 111 E N 0.172 120.131 120.200 -0.402 0.000 2.412 111 E HA 0.596 4.934 4.350 -0.020 0.000 0.279 111 E C -0.250 176.358 176.600 0.013 0.000 0.984 111 E CA -0.239 56.120 56.400 -0.069 0.000 0.788 111 E CB 2.329 32.030 29.700 0.002 0.000 1.277 111 E HN 1.273 nan 8.360 nan 0.000 0.455 112 G N 1.734 110.622 108.800 0.147 0.000 2.685 112 G HA2 -0.179 3.768 3.960 -0.020 0.000 0.387 112 G HA3 -0.179 3.768 3.960 -0.020 0.000 0.387 112 G C -1.038 173.962 174.900 0.166 0.000 1.324 112 G CA -0.555 44.612 45.100 0.113 0.000 0.878 112 G HN 0.443 nan 8.290 nan 0.000 0.527 113 N N 1.108 119.862 118.700 0.090 0.000 2.500 113 N HA 0.490 5.217 4.740 -0.020 0.000 0.291 113 N C -2.079 173.457 175.510 0.044 0.000 1.092 113 N CA -0.788 52.305 53.050 0.072 0.000 0.890 113 N CB 1.903 40.415 38.487 0.042 0.000 1.466 113 N HN 0.728 nan 8.380 nan 0.000 0.507 114 P HA 0.052 nan 4.420 nan 0.000 0.269 114 P C -0.677 176.683 177.300 0.101 0.000 1.209 114 P CA -0.062 63.073 63.100 0.057 0.000 0.776 114 P CB 0.614 32.332 31.700 0.030 0.000 0.876 115 Y N 2.946 123.218 120.300 -0.046 0.000 2.697 115 Y HA 0.265 4.803 4.550 -0.019 0.000 0.349 115 Y C 0.289 176.145 175.900 -0.074 0.000 1.120 115 Y CA -0.164 57.900 58.100 -0.059 0.000 1.468 115 Y CB -0.351 38.059 38.460 -0.083 0.000 1.182 115 Y HN 0.224 nan 8.280 nan 0.000 0.525 116 V N 4.460 124.252 119.914 -0.203 0.000 3.040 116 V HA 0.724 4.832 4.120 -0.020 0.000 0.312 116 V C -2.887 173.067 176.094 -0.232 0.000 1.115 116 V CA -3.332 58.860 62.300 -0.179 0.000 0.998 116 V CB 1.955 33.725 31.823 -0.088 0.000 1.042 116 V HN 0.484 nan 8.190 nan 0.000 0.433 117 P HA 0.259 nan 4.420 nan 0.000 0.267 117 P C 0.524 177.746 177.300 -0.130 0.000 1.209 117 P CA 0.248 63.267 63.100 -0.135 0.000 0.763 117 P CB 1.034 32.691 31.700 -0.073 0.000 0.816 118 V N -0.173 119.649 119.914 -0.153 0.000 3.562 118 V HA 0.350 4.457 4.120 -0.020 0.000 0.270 118 V C 0.265 176.079 176.094 -0.467 0.000 1.418 118 V CA 0.689 62.831 62.300 -0.263 0.000 1.033 118 V CB -0.430 31.250 31.823 -0.238 0.000 0.820 118 V HN 0.442 nan 8.190 nan 0.000 0.441 119 H N -0.356 118.712 119.070 -0.003 0.000 2.930 119 H HA 0.509 5.066 4.556 0.001 0.000 0.371 119 H C -1.913 173.448 175.328 0.056 0.000 1.169 119 H CA -0.863 55.202 56.048 0.028 0.000 1.157 119 H CB 2.421 32.188 29.762 0.008 0.000 1.789 119 H HN 0.271 nan 8.280 nan 0.000 0.547 120 F N 2.035 122.040 119.950 0.091 0.000 2.371 120 F HA 0.111 4.622 4.527 -0.028 0.000 0.363 120 F C 0.992 176.811 175.800 0.031 0.000 1.122 120 F CA -0.213 57.804 58.000 0.028 0.000 1.129 120 F CB 0.620 39.612 39.000 -0.013 0.000 1.173 120 F HN 0.578 nan 8.300 nan 0.000 0.489 121 D N 3.538 123.813 120.400 -0.208 0.000 2.216 121 D HA 0.358 4.986 4.640 -0.020 0.000 0.208 121 D C -0.121 176.125 176.300 -0.090 0.000 0.960 121 D CA 1.151 55.089 54.000 -0.103 0.000 0.861 121 D CB 0.427 41.151 40.800 -0.125 0.000 0.985 121 D HN 0.598 nan 8.370 nan 0.000 0.493 122 A N -1.444 121.210 122.820 -0.276 0.000 2.490 122 A HA 0.594 4.902 4.320 -0.020 0.000 0.292 122 A C -1.392 176.117 177.584 -0.125 0.000 1.047 122 A CA -0.712 51.288 52.037 -0.061 0.000 0.632 122 A CB 0.916 19.893 19.000 -0.038 0.000 1.323 122 A HN -0.042 nan 8.150 nan 0.000 0.448 123 S N -0.613 115.156 115.700 0.114 0.000 2.526 123 S HA 0.813 5.271 4.470 -0.020 0.000 0.293 123 S C -0.152 174.508 174.600 0.101 0.000 1.092 123 S CA -0.040 58.241 58.200 0.135 0.000 0.980 123 S CB 1.543 64.890 63.200 0.246 0.000 1.048 123 S HN 2.010 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.982 119.914 0.113 0.000 2.409 124 V HA 0.000 4.108 4.120 -0.020 0.000 0.244 124 V CA 0.000 62.365 62.300 0.109 0.000 1.235 124 V CB 0.000 31.853 31.823 0.050 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556