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 1rbe_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 0.000 174.619 174.600 0.032 0.000 1.055 21 S CA 0.000 58.227 58.200 0.045 0.000 1.107 21 S CB 0.000 63.202 63.200 0.003 0.000 0.593 22 S N 1.975 117.688 115.700 0.021 0.000 3.716 22 S HA -0.006 4.451 4.470 -0.022 0.000 0.741 22 S C 1.069 175.681 174.600 0.020 0.000 1.683 22 S CA 1.197 59.402 58.200 0.008 0.000 1.667 22 S CB -1.258 61.943 63.200 0.000 0.000 0.373 22 S HN 2.615 nan 8.310 nan 0.000 0.933 23 S N -0.207 115.501 115.700 0.013 0.000 4.148 23 S HA -0.369 4.088 4.470 -0.022 0.000 0.257 23 S C 0.095 174.716 174.600 0.035 0.000 1.860 23 S CA 1.764 59.977 58.200 0.022 0.000 4.239 23 S CB -2.062 61.153 63.200 0.026 0.000 0.215 23 S HN 2.476 nan 8.310 nan 0.000 0.454 24 N N 2.587 121.321 118.700 0.056 0.000 2.354 24 N HA 0.420 5.147 4.740 -0.022 0.000 0.246 24 N C 0.533 176.100 175.510 0.095 0.000 1.285 24 N CA 0.133 53.234 53.050 0.086 0.000 0.925 24 N CB -0.275 38.274 38.487 0.104 0.000 1.174 24 N HN 0.669 nan 8.380 nan 0.000 0.478 25 Y N 0.420 120.713 120.300 -0.012 0.000 2.128 25 Y HA -0.256 4.280 4.550 -0.023 0.000 0.284 25 Y C 2.012 177.873 175.900 -0.064 0.000 1.154 25 Y CA 1.587 59.656 58.100 -0.052 0.000 1.149 25 Y CB -0.576 37.849 38.460 -0.057 0.000 0.976 25 Y HN 0.630 nan 8.280 nan 0.000 0.505 26 c N 0.871 119.526 118.600 0.092 0.000 2.429 26 c HA -0.189 4.368 4.570 -0.022 0.000 0.277 26 c C 2.490 176.497 174.090 -0.138 0.000 1.262 26 c CA 1.431 57.742 56.329 -0.030 0.000 1.733 26 c CB -1.336 41.251 42.510 0.129 0.000 2.010 26 c HN 0.644 nan 8.230 nan 0.000 0.483 27 N N 0.604 119.310 118.700 0.009 0.000 2.188 27 N HA -0.109 4.618 4.740 -0.022 0.000 0.184 27 N C 1.826 177.306 175.510 -0.050 0.000 1.018 27 N CA 1.179 54.260 53.050 0.053 0.000 0.858 27 N CB -0.480 38.075 38.487 0.114 0.000 0.989 27 N HN 0.673 nan 8.380 nan 0.000 0.426 28 Q N -0.366 119.368 119.800 -0.110 0.000 2.049 28 Q HA 0.081 4.408 4.340 -0.022 0.000 0.198 28 Q C 1.768 177.628 176.000 -0.232 0.000 0.971 28 Q CA 0.812 56.528 55.803 -0.145 0.000 0.833 28 Q CB -0.014 28.638 28.738 -0.143 0.000 0.896 28 Q HN 0.270 nan 8.270 nan 0.000 0.434 29 M N -0.111 119.230 119.600 -0.433 0.000 2.254 29 M HA -0.041 4.426 4.480 -0.022 0.000 0.265 29 M C 2.024 178.196 176.300 -0.213 0.000 1.066 29 M CA 1.108 56.096 55.300 -0.521 0.000 1.123 29 M CB -0.473 31.406 32.600 -1.200 0.000 1.388 29 M HN 0.297 nan 8.290 nan 0.000 0.425 30 M N -0.352 119.160 119.600 -0.146 0.000 2.159 30 M HA -0.177 4.290 4.480 -0.022 0.000 0.263 30 M C 2.057 178.343 176.300 -0.023 0.000 1.063 30 M CA 1.487 56.754 55.300 -0.056 0.000 1.110 30 M CB -1.136 31.293 32.600 -0.285 0.000 1.374 30 M HN 0.217 nan 8.290 nan 0.000 0.411 31 K N 0.470 120.846 120.400 -0.040 0.000 2.021 31 K HA -0.084 4.223 4.320 -0.022 0.000 0.205 31 K C 2.136 178.727 176.600 -0.015 0.000 1.047 31 K CA 1.691 57.973 56.287 -0.007 0.000 0.943 31 K CB 0.070 32.565 32.500 -0.009 0.000 0.725 31 K HN 0.318 nan 8.250 nan 0.000 0.439 32 S N 0.659 116.330 115.700 -0.049 0.000 2.383 32 S HA -0.090 4.367 4.470 -0.022 0.000 0.229 32 S C 1.570 176.160 174.600 -0.017 0.000 1.030 32 S CA 0.734 58.908 58.200 -0.043 0.000 1.002 32 S CB -0.278 62.876 63.200 -0.078 0.000 0.829 32 S HN 0.206 nan 8.310 nan 0.000 0.467 33 R N 2.180 122.680 120.500 0.000 0.000 2.363 33 R HA 0.234 4.561 4.340 -0.022 0.000 0.236 33 R C 0.349 176.676 176.300 0.045 0.000 0.966 33 R CA 0.136 56.262 56.100 0.044 0.000 1.100 33 R CB -1.799 28.577 30.300 0.126 0.000 1.125 33 R HN 0.771 nan 8.270 nan 0.000 0.514 34 N N 0.499 119.218 118.700 0.032 0.000 2.758 34 N HA -0.208 4.519 4.740 -0.022 0.000 0.248 34 N C -0.194 175.341 175.510 0.042 0.000 1.076 34 N CA -0.109 52.962 53.050 0.035 0.000 0.696 34 N CB -0.524 37.980 38.487 0.028 0.000 0.979 34 N HN 0.121 nan 8.380 nan 0.000 0.550 35 L N -0.571 120.680 121.223 0.047 0.000 2.425 35 L HA 0.153 4.480 4.340 -0.022 0.000 0.215 35 L C 2.000 178.915 176.870 0.076 0.000 1.065 35 L CA 1.604 56.472 54.840 0.047 0.000 0.842 35 L CB 0.284 42.358 42.059 0.025 0.000 1.033 35 L HN 0.459 nan 8.230 nan 0.000 0.474 36 T N -5.085 109.522 114.554 0.089 0.000 3.296 36 T HA 0.203 4.540 4.350 -0.022 0.000 0.285 36 T C 1.188 175.981 174.700 0.156 0.000 1.014 36 T CA -0.373 61.816 62.100 0.149 0.000 0.920 36 T CB 0.070 69.049 68.868 0.184 0.000 1.143 36 T HN -0.003 nan 8.240 nan 0.000 0.522 37 K N 1.627 122.100 120.400 0.121 0.000 2.228 37 K HA 0.001 4.308 4.320 -0.022 0.000 0.202 37 K C 0.869 177.588 176.600 0.198 0.000 1.051 37 K CA 1.390 57.749 56.287 0.121 0.000 0.960 37 K CB 0.163 32.709 32.500 0.076 0.000 0.743 37 K HN 0.522 nan 8.250 nan 0.000 0.458 38 D N -0.548 119.968 120.400 0.193 0.000 2.582 38 D HA 0.031 4.658 4.640 -0.022 0.000 0.246 38 D C -0.114 176.186 176.300 0.000 0.000 1.334 38 D CA -0.399 53.697 54.000 0.161 0.000 0.805 38 D CB 0.164 40.996 40.800 0.052 0.000 1.087 38 D HN 0.141 nan 8.370 nan 0.000 0.499 39 R N -2.130 118.465 120.500 0.159 0.000 2.829 39 R HA 0.558 4.885 4.340 -0.022 0.000 0.283 39 R C -1.765 174.692 176.300 0.262 0.000 1.013 39 R CA -0.858 55.267 56.100 0.041 0.000 0.848 39 R CB 0.118 30.397 30.300 -0.035 0.000 1.291 39 R HN -0.056 nan 8.270 nan 0.000 0.496 40 c N 1.014 119.752 118.600 0.229 0.000 2.329 40 c HA 0.527 5.084 4.570 -0.022 0.000 0.329 40 c C -0.206 173.991 174.090 0.178 0.000 1.275 40 c CA -0.447 56.020 56.329 0.230 0.000 1.726 40 c CB 0.923 43.530 42.510 0.161 0.000 2.291 40 c HN 0.709 nan 8.230 nan 0.000 0.514 41 K N 3.853 124.397 120.400 0.241 0.000 2.211 41 K HA 0.298 4.605 4.320 -0.022 0.000 0.275 41 K C -1.927 174.804 176.600 0.219 0.000 1.024 41 K CA -1.237 55.153 56.287 0.171 0.000 0.887 41 K CB 1.294 33.873 32.500 0.130 0.000 1.084 41 K HN 0.275 nan 8.250 nan 0.000 0.463 42 P HA -0.174 nan 4.420 nan 0.000 0.215 42 P C -0.380 177.018 177.300 0.164 0.000 1.157 42 P CA 0.772 63.936 63.100 0.107 0.000 0.868 42 P CB 0.137 31.866 31.700 0.048 0.000 0.788 43 V N -4.508 115.478 119.914 0.120 0.000 2.971 43 V HA 0.776 4.883 4.120 -0.022 0.000 0.309 43 V C -1.157 174.942 176.094 0.010 0.000 1.130 43 V CA -1.119 61.232 62.300 0.085 0.000 0.964 43 V CB 2.154 33.991 31.823 0.024 0.000 1.029 43 V HN -0.084 nan 8.190 nan 0.000 0.427 44 N N 0.724 119.393 118.700 -0.052 0.000 2.446 44 N HA 0.692 5.419 4.740 -0.022 0.000 0.272 44 N C -1.226 174.127 175.510 -0.262 0.000 1.127 44 N CA -0.141 52.793 53.050 -0.193 0.000 0.896 44 N CB 2.753 41.069 38.487 -0.285 0.000 1.658 44 N HN 0.947 nan 8.380 nan 0.000 0.483 45 T N 2.208 116.554 114.554 -0.346 0.000 2.829 45 T HA 0.548 4.885 4.350 -0.022 0.000 0.280 45 T C -1.046 173.462 174.700 -0.320 0.000 0.999 45 T CA -0.174 61.748 62.100 -0.296 0.000 0.983 45 T CB 0.263 68.848 68.868 -0.472 0.000 0.968 45 T HN 0.260 nan 8.240 nan 0.000 0.446 46 F N 1.595 121.557 119.950 0.020 0.000 2.458 46 F HA 0.595 5.113 4.527 -0.015 0.000 0.336 46 F C 0.206 175.876 175.800 -0.217 0.000 1.114 46 F CA -0.998 56.993 58.000 -0.016 0.000 0.987 46 F CB 1.563 40.605 39.000 0.070 0.000 1.130 46 F HN 0.240 nan 8.300 nan 0.000 0.458 47 V N 4.498 124.407 119.914 -0.008 0.000 2.427 47 V HA 0.412 4.519 4.120 -0.022 0.000 0.286 47 V C -0.630 175.333 176.094 -0.219 0.000 1.034 47 V CA -0.435 61.806 62.300 -0.097 0.000 0.893 47 V CB 0.883 32.753 31.823 0.079 0.000 0.982 47 V HN 0.696 nan 8.190 nan 0.000 0.452 48 H N 6.068 125.201 119.070 0.104 0.000 2.410 48 H HA 0.592 5.136 4.556 -0.020 0.000 0.232 48 H C -0.500 174.850 175.328 0.037 0.000 1.535 48 H CA -0.384 55.700 56.048 0.061 0.000 1.310 48 H CB 0.375 30.148 29.762 0.019 0.000 1.518 48 H HN 0.682 nan 8.280 nan 0.000 0.545 49 E N 0.705 120.967 120.200 0.105 0.000 2.456 49 E HA 0.231 4.568 4.350 -0.022 0.000 0.276 49 E C -0.123 176.507 176.600 0.050 0.000 0.981 49 E CA -0.783 55.657 56.400 0.066 0.000 0.814 49 E CB 1.870 31.596 29.700 0.042 0.000 1.382 49 E HN 0.383 nan 8.360 nan 0.000 0.459 50 S N 0.186 115.906 115.700 0.034 0.000 2.576 50 S HA 0.058 4.515 4.470 -0.022 0.000 0.276 50 S C 1.197 175.804 174.600 0.012 0.000 1.339 50 S CA -0.536 57.678 58.200 0.024 0.000 1.039 50 S CB 0.682 63.893 63.200 0.018 0.000 0.902 50 S HN 0.524 nan 8.310 nan 0.000 0.516 51 L N 2.631 123.859 121.223 0.007 0.000 2.042 51 L HA -0.012 4.315 4.340 -0.022 0.000 0.210 51 L C 2.544 179.403 176.870 -0.019 0.000 1.076 51 L CA 2.475 57.310 54.840 -0.008 0.000 0.749 51 L CB -1.574 40.480 42.059 -0.008 0.000 0.893 51 L HN 0.957 nan 8.230 nan 0.000 0.432 52 A N -1.123 121.690 122.820 -0.012 0.000 1.969 52 A HA -0.173 4.134 4.320 -0.022 0.000 0.218 52 A C 1.915 179.489 177.584 -0.016 0.000 1.169 52 A CA 1.646 53.674 52.037 -0.015 0.000 0.635 52 A CB -0.691 18.305 19.000 -0.007 0.000 0.810 52 A HN 0.529 nan 8.150 nan 0.000 0.445 53 D N -0.337 120.059 120.400 -0.007 0.000 2.183 53 D HA -0.064 4.562 4.640 -0.022 0.000 0.203 53 D C 1.978 178.266 176.300 -0.020 0.000 0.969 53 D CA 1.139 55.136 54.000 -0.004 0.000 0.842 53 D CB -0.285 40.520 40.800 0.009 0.000 0.957 53 D HN 0.237 nan 8.370 nan 0.000 0.484 54 V N 0.787 120.683 119.914 -0.030 0.000 2.358 54 V HA -0.218 3.889 4.120 -0.022 0.000 0.246 54 V C 2.353 178.397 176.094 -0.083 0.000 1.047 54 V CA 1.449 63.715 62.300 -0.056 0.000 1.035 54 V CB -0.495 31.290 31.823 -0.063 0.000 0.658 54 V HN 0.174 nan 8.190 nan 0.000 0.452 55 Q N -0.028 119.726 119.800 -0.076 0.000 2.170 55 Q HA -0.126 4.201 4.340 -0.022 0.000 0.203 55 Q C 2.314 178.261 176.000 -0.089 0.000 0.976 55 Q CA 1.519 57.267 55.803 -0.091 0.000 0.858 55 Q CB -0.387 28.309 28.738 -0.069 0.000 0.907 55 Q HN 0.674 nan 8.270 nan 0.000 0.433 56 A N 0.278 123.060 122.820 -0.064 0.000 2.125 56 A HA -0.094 4.213 4.320 -0.022 0.000 0.219 56 A C 2.160 179.688 177.584 -0.093 0.000 1.156 56 A CA 0.816 52.818 52.037 -0.058 0.000 0.671 56 A CB -0.343 18.643 19.000 -0.023 0.000 0.794 56 A HN 0.212 nan 8.150 nan 0.000 0.459 57 V N -1.160 118.691 119.914 -0.106 0.000 2.720 57 V HA -0.274 3.833 4.120 -0.022 0.000 0.256 57 V C 2.241 178.234 176.094 -0.169 0.000 1.082 57 V CA 1.684 63.910 62.300 -0.123 0.000 1.101 57 V CB -1.054 30.722 31.823 -0.079 0.000 0.693 57 V HN 0.712 nan 8.190 nan 0.000 0.479 58 c N 0.744 119.197 118.600 -0.245 0.000 2.466 58 c HA -0.012 4.545 4.570 -0.022 0.000 0.283 58 c C 2.311 175.988 174.090 -0.689 0.000 1.472 58 c CA 1.046 57.072 56.329 -0.504 0.000 1.765 58 c CB -1.440 40.858 42.510 -0.354 0.000 1.724 58 c HN 0.719 nan 8.230 nan 0.000 0.560 59 S N -1.467 114.029 115.700 -0.340 0.000 2.664 59 S HA 0.248 4.705 4.470 -0.022 0.000 0.245 59 S C 0.311 174.863 174.600 -0.079 0.000 1.019 59 S CA -0.412 57.656 58.200 -0.220 0.000 0.996 59 S CB -0.029 63.115 63.200 -0.092 0.000 0.878 59 S HN 0.676 nan 8.310 nan 0.000 0.493 60 Q N 1.121 120.847 119.800 -0.123 0.000 3.073 60 Q HA 0.403 4.730 4.340 -0.022 0.000 0.219 60 Q C -0.425 175.564 176.000 -0.017 0.000 1.167 60 Q CA -0.660 54.949 55.803 -0.324 0.000 0.334 60 Q CB 0.054 28.307 28.738 -0.807 0.000 5.769 60 Q HN 0.164 nan 8.270 nan 0.000 0.319 61 K N 2.409 122.753 120.400 -0.093 0.000 2.310 61 K HA 0.068 4.375 4.320 -0.022 0.000 0.290 61 K C -0.654 175.978 176.600 0.054 0.000 1.077 61 K CA 0.115 56.468 56.287 0.110 0.000 0.922 61 K CB -0.144 32.424 32.500 0.113 0.000 1.057 61 K HN 0.363 nan 8.250 nan 0.000 0.479 62 N N 4.010 122.719 118.700 0.015 0.000 2.475 62 N HA 0.144 4.871 4.740 -0.022 0.000 0.267 62 N C -0.710 174.672 175.510 -0.214 0.000 1.169 62 N CA -0.080 52.779 53.050 -0.318 0.000 0.947 62 N CB 0.533 38.906 38.487 -0.190 0.000 1.061 62 N HN 0.358 nan 8.380 nan 0.000 0.466 63 V N 0.220 119.964 119.914 -0.284 0.000 3.130 63 V HA 0.804 4.911 4.120 -0.022 0.000 0.310 63 V C -0.002 176.002 176.094 -0.151 0.000 1.158 63 V CA -1.270 60.938 62.300 -0.152 0.000 1.029 63 V CB 0.927 32.691 31.823 -0.099 0.000 1.057 63 V HN 0.701 nan 8.190 nan 0.000 0.436 64 A N 0.418 123.185 122.820 -0.088 0.000 2.386 64 A HA 0.610 4.917 4.320 -0.022 0.000 0.248 64 A C 0.345 177.896 177.584 -0.056 0.000 1.082 64 A CA -0.081 51.916 52.037 -0.066 0.000 0.789 64 A CB 0.032 19.008 19.000 -0.041 0.000 1.025 64 A HN 1.159 nan 8.150 nan 0.000 0.490 65 c N 0.588 119.163 118.600 -0.042 0.000 2.362 65 c HA 0.314 4.871 4.570 -0.022 0.000 0.363 65 c C 1.985 176.064 174.090 -0.018 0.000 1.220 65 c CA -0.597 55.717 56.329 -0.024 0.000 2.379 65 c CB 0.762 43.264 42.510 -0.014 0.000 2.351 65 c HN 1.057 nan 8.230 nan 0.000 0.582 66 K N 1.642 122.035 120.400 -0.012 0.000 2.113 66 K HA -0.191 4.115 4.320 -0.022 0.000 0.208 66 K C 1.433 178.024 176.600 -0.015 0.000 1.047 66 K CA 2.106 58.386 56.287 -0.012 0.000 0.928 66 K CB -0.225 32.268 32.500 -0.011 0.000 0.716 66 K HN 0.762 nan 8.250 nan 0.000 0.446 67 N N -0.291 118.398 118.700 -0.017 0.000 2.521 67 N HA -0.019 4.708 4.740 -0.022 0.000 0.188 67 N C 1.023 176.524 175.510 -0.014 0.000 1.146 67 N CA 1.071 54.111 53.050 -0.018 0.000 0.893 67 N CB 0.399 38.873 38.487 -0.023 0.000 0.975 67 N HN 0.300 nan 8.380 nan 0.000 0.451 68 G N -1.228 107.563 108.800 -0.015 0.000 2.241 68 G HA2 -0.293 3.654 3.960 -0.022 0.000 0.244 68 G HA3 -0.293 3.654 3.960 -0.022 0.000 0.244 68 G C -0.064 174.828 174.900 -0.013 0.000 0.998 68 G CA 0.090 45.182 45.100 -0.014 0.000 0.621 68 G HN 0.413 nan 8.290 nan 0.000 0.519 69 Q N 0.797 120.592 119.800 -0.010 0.000 2.432 69 Q HA 0.397 4.724 4.340 -0.022 0.000 0.264 69 Q C 1.257 177.248 176.000 -0.015 0.000 1.035 69 Q CA 1.265 57.066 55.803 -0.003 0.000 0.908 69 Q CB 0.730 29.473 28.738 0.008 0.000 1.280 69 Q HN 0.650 nan 8.270 nan 0.000 0.455 70 T N -1.796 112.750 114.554 -0.012 0.000 3.269 70 T HA 0.107 4.444 4.350 -0.022 0.000 0.269 70 T C 0.413 175.080 174.700 -0.055 0.000 0.993 70 T CA -0.599 61.474 62.100 -0.046 0.000 0.909 70 T CB -0.319 68.528 68.868 -0.035 0.000 1.115 70 T HN 0.499 nan 8.240 nan 0.000 0.543 71 N N 0.349 119.049 118.700 -0.001 0.000 2.376 71 N HA 0.151 4.878 4.740 -0.022 0.000 0.249 71 N C -0.460 175.060 175.510 0.017 0.000 1.140 71 N CA -0.451 52.656 53.050 0.094 0.000 0.870 71 N CB -0.625 37.980 38.487 0.198 0.000 1.124 71 N HN 0.302 nan 8.380 nan 0.000 0.505 72 c N 0.456 118.937 118.600 -0.198 0.000 2.397 72 c HA 0.592 5.149 4.570 -0.022 0.000 0.343 72 c C -0.688 173.065 174.090 -0.562 0.000 1.188 72 c CA -0.446 55.777 56.329 -0.176 0.000 1.992 72 c CB -0.106 42.351 42.510 -0.089 0.000 2.358 72 c HN 0.414 nan 8.230 nan 0.000 0.518 73 Y N 0.762 121.058 120.300 -0.006 0.000 2.457 73 Y HA 0.484 5.022 4.550 -0.021 0.000 0.343 73 Y C -0.032 175.849 175.900 -0.032 0.000 0.994 73 Y CA -0.417 57.669 58.100 -0.023 0.000 1.031 73 Y CB 1.247 39.683 38.460 -0.040 0.000 1.246 73 Y HN 0.617 nan 8.280 nan 0.000 0.449 74 Q N 2.095 121.926 119.800 0.053 0.000 2.293 74 Q HA 0.509 4.836 4.340 -0.022 0.000 0.261 74 Q C -0.649 175.352 176.000 0.002 0.000 0.960 74 Q CA -0.890 54.940 55.803 0.045 0.000 0.882 74 Q CB 1.297 30.049 28.738 0.024 0.000 1.275 74 Q HN 0.801 nan 8.270 nan 0.000 0.445 75 S N 2.948 118.678 115.700 0.050 0.000 2.562 75 S HA 0.037 4.494 4.470 -0.022 0.000 0.281 75 S C 0.447 175.138 174.600 0.151 0.000 1.333 75 S CA -0.355 57.850 58.200 0.009 0.000 1.052 75 S CB 0.315 63.552 63.200 0.061 0.000 0.884 75 S HN 0.649 nan 8.310 nan 0.000 0.506 76 Y N 1.962 122.363 120.300 0.168 0.000 2.224 76 Y HA 0.039 4.577 4.550 -0.020 0.000 0.289 76 Y C 1.938 177.972 175.900 0.224 0.000 1.146 76 Y CA 0.994 59.194 58.100 0.167 0.000 1.182 76 Y CB -0.760 37.760 38.460 0.101 0.000 0.983 76 Y HN 0.758 nan 8.280 nan 0.000 0.524 77 S N -0.844 115.014 115.700 0.264 0.000 2.704 77 S HA 0.468 4.925 4.470 -0.022 0.000 0.305 77 S C 0.020 174.489 174.600 -0.219 0.000 1.107 77 S CA -0.491 57.753 58.200 0.074 0.000 0.993 77 S CB 0.749 63.992 63.200 0.071 0.000 1.110 77 S HN 0.276 nan 8.310 nan 0.000 0.534 78 T N 0.962 115.287 114.554 -0.381 0.000 2.868 78 T HA 0.593 4.930 4.350 -0.022 0.000 0.292 78 T C -0.080 174.540 174.700 -0.134 0.000 1.028 78 T CA -0.520 61.348 62.100 -0.387 0.000 1.059 78 T CB 0.247 68.937 68.868 -0.297 0.000 0.991 78 T HN 0.596 nan 8.240 nan 0.000 0.531 79 M N 1.600 121.156 119.600 -0.073 0.000 2.572 79 M HA 0.387 4.854 4.480 -0.022 0.000 0.299 79 M C 0.085 176.397 176.300 0.021 0.000 1.205 79 M CA -0.930 54.367 55.300 -0.005 0.000 0.876 79 M CB 2.599 35.212 32.600 0.022 0.000 1.728 79 M HN 0.773 nan 8.290 nan 0.000 0.458 80 S N 2.615 118.347 115.700 0.053 0.000 2.510 80 S HA 0.557 5.014 4.470 -0.022 0.000 0.279 80 S C -0.719 173.960 174.600 0.132 0.000 1.284 80 S CA -0.524 57.734 58.200 0.097 0.000 1.059 80 S CB -0.274 62.997 63.200 0.117 0.000 0.901 80 S HN 0.504 nan 8.310 nan 0.000 0.491 81 I N 1.819 122.462 120.570 0.123 0.000 2.969 81 I HA 0.695 4.852 4.170 -0.022 0.000 0.307 81 I C -0.697 175.506 176.117 0.144 0.000 1.149 81 I CA -0.568 60.772 61.300 0.066 0.000 1.008 81 I CB 2.341 40.354 38.000 0.022 0.000 1.232 81 I HN 0.362 nan 8.210 nan 0.000 0.435 82 T N 2.422 117.079 114.554 0.171 0.000 2.809 82 T HA 0.388 4.725 4.350 -0.022 0.000 0.284 82 T C -1.048 173.771 174.700 0.198 0.000 0.992 82 T CA -0.335 61.903 62.100 0.230 0.000 0.957 82 T CB 0.710 69.784 68.868 0.343 0.000 0.942 82 T HN 0.541 nan 8.240 nan 0.000 0.439 83 D N 1.913 122.385 120.400 0.121 0.000 2.264 83 D HA 0.332 4.959 4.640 -0.022 0.000 0.250 83 D C -0.470 175.916 176.300 0.143 0.000 1.113 83 D CA -0.155 53.893 54.000 0.080 0.000 0.871 83 D CB 1.207 42.025 40.800 0.029 0.000 1.167 83 D HN 0.489 nan 8.370 nan 0.000 0.447 84 c N 3.172 121.855 118.600 0.138 0.000 2.301 84 c HA 0.515 5.072 4.570 -0.022 0.000 0.323 84 c C 0.414 174.656 174.090 0.253 0.000 1.265 84 c CA -0.790 55.658 56.329 0.198 0.000 1.503 84 c CB 0.393 42.964 42.510 0.100 0.000 2.195 84 c HN 0.506 nan 8.230 nan 0.000 0.477 85 R N 2.235 122.920 120.500 0.308 0.000 2.575 85 R HA 0.339 4.666 4.340 -0.022 0.000 0.293 85 R C -0.433 175.964 176.300 0.161 0.000 0.983 85 R CA -0.350 55.893 56.100 0.238 0.000 0.887 85 R CB 1.082 31.447 30.300 0.108 0.000 1.184 85 R HN 0.799 nan 8.270 nan 0.000 0.445 86 E N 1.781 121.968 120.200 -0.021 0.000 2.413 86 E HA -0.017 4.320 4.350 -0.022 0.000 0.263 86 E C -0.087 176.419 176.600 -0.157 0.000 1.015 86 E CA 0.487 56.679 56.400 -0.346 0.000 0.916 86 E CB 0.825 30.332 29.700 -0.321 0.000 0.947 86 E HN 0.619 nan 8.360 nan 0.000 0.440 87 T N -0.153 114.299 114.554 -0.169 0.000 2.868 87 T HA 0.161 4.498 4.350 -0.022 0.000 0.292 87 T C 1.352 176.008 174.700 -0.074 0.000 1.028 87 T CA -0.427 61.623 62.100 -0.084 0.000 1.059 87 T CB 1.384 70.211 68.868 -0.068 0.000 0.991 87 T HN 0.521 nan 8.240 nan 0.000 0.531 88 G N 0.296 109.070 108.800 -0.043 0.000 2.498 88 G HA2 -0.120 3.827 3.960 -0.022 0.000 0.219 88 G HA3 -0.120 3.827 3.960 -0.022 0.000 0.219 88 G C 1.305 176.183 174.900 -0.035 0.000 1.119 88 G CA 0.622 45.702 45.100 -0.034 0.000 0.766 88 G HN 0.971 nan 8.290 nan 0.000 0.552 89 S N -0.803 114.872 115.700 -0.041 0.000 2.572 89 S HA 0.395 4.852 4.470 -0.022 0.000 0.228 89 S C 0.737 175.308 174.600 -0.050 0.000 0.963 89 S CA 0.035 58.213 58.200 -0.037 0.000 0.939 89 S CB 0.443 63.626 63.200 -0.028 0.000 0.804 89 S HN 0.161 nan 8.310 nan 0.000 0.480 90 S N 1.815 117.469 115.700 -0.076 0.000 2.545 90 S HA 0.485 4.942 4.470 -0.022 0.000 0.275 90 S C -0.513 174.056 174.600 -0.053 0.000 1.299 90 S CA -0.400 57.742 58.200 -0.096 0.000 1.048 90 S CB 0.601 63.684 63.200 -0.194 0.000 0.938 90 S HN 0.553 nan 8.310 nan 0.000 0.496 91 K N 3.291 123.673 120.400 -0.030 0.000 2.525 91 K HA 0.205 4.512 4.320 -0.022 0.000 0.254 91 K C -1.573 175.050 176.600 0.039 0.000 0.934 91 K CA -0.782 55.515 56.287 0.016 0.000 0.802 91 K CB 1.215 33.725 32.500 0.016 0.000 1.295 91 K HN 0.722 nan 8.250 nan 0.000 0.433 92 Y N 5.009 125.304 120.300 -0.009 0.000 2.702 92 Y HA 0.013 4.550 4.550 -0.020 0.000 0.336 92 Y C -1.411 174.490 175.900 0.003 0.000 1.235 92 Y CA -0.554 57.548 58.100 0.004 0.000 1.492 92 Y CB 0.850 39.316 38.460 0.009 0.000 1.308 92 Y HN 0.508 nan 8.280 nan 0.000 0.589 93 P HA -0.020 nan 4.420 nan 0.000 0.249 93 P C -0.878 176.169 177.300 -0.422 0.000 1.229 93 P CA 0.635 63.132 63.100 -1.004 0.000 0.788 93 P CB 0.319 31.466 31.700 -0.922 0.000 1.072 94 N N 0.725 119.302 118.700 -0.205 0.000 3.234 94 N HA 0.121 4.848 4.740 -0.022 0.000 0.272 94 N C -0.117 175.355 175.510 -0.062 0.000 1.254 94 N CA -0.215 52.770 53.050 -0.107 0.000 1.087 94 N CB 0.030 38.471 38.487 -0.077 0.000 1.356 94 N HN 0.098 nan 8.380 nan 0.000 0.511 95 c N 1.078 119.662 118.600 -0.026 0.000 2.676 95 c HA 0.593 5.150 4.570 -0.022 0.000 0.416 95 c C 1.096 175.157 174.090 -0.047 0.000 1.299 95 c CA -0.676 55.641 56.329 -0.021 0.000 2.048 95 c CB -0.437 42.162 42.510 0.149 0.000 2.713 95 c HN 0.631 nan 8.230 nan 0.000 0.624 96 A N 2.364 125.040 122.820 -0.241 0.000 2.398 96 A HA 0.772 5.079 4.320 -0.022 0.000 0.301 96 A C -1.468 175.881 177.584 -0.391 0.000 1.041 96 A CA -0.379 51.568 52.037 -0.150 0.000 0.711 96 A CB 0.686 19.630 19.000 -0.094 0.000 1.240 96 A HN 0.779 nan 8.150 nan 0.000 0.420 97 Y N 1.072 121.394 120.300 0.038 0.000 2.485 97 Y HA 0.546 5.081 4.550 -0.026 0.000 0.345 97 Y C 0.393 176.325 175.900 0.054 0.000 0.998 97 Y CA -0.700 57.431 58.100 0.051 0.000 1.059 97 Y CB 2.017 40.521 38.460 0.073 0.000 1.234 97 Y HN 0.606 nan 8.280 nan 0.000 0.461 98 K N 1.700 122.214 120.400 0.189 0.000 2.183 98 K HA 0.387 4.694 4.320 -0.022 0.000 0.274 98 K C -1.073 175.633 176.600 0.176 0.000 1.009 98 K CA -0.256 56.115 56.287 0.140 0.000 0.888 98 K CB 1.018 33.568 32.500 0.083 0.000 1.078 98 K HN 0.760 nan 8.250 nan 0.000 0.459 99 T N 3.218 117.864 114.554 0.153 0.000 2.744 99 T HA 0.256 4.593 4.350 -0.022 0.000 0.291 99 T C -0.662 174.101 174.700 0.105 0.000 0.957 99 T CA -0.236 61.958 62.100 0.158 0.000 1.002 99 T CB 0.988 69.953 68.868 0.163 0.000 0.919 99 T HN 0.464 nan 8.240 nan 0.000 0.468 100 T N 3.632 118.245 114.554 0.099 0.000 2.840 100 T HA 0.408 4.745 4.350 -0.022 0.000 0.287 100 T C -0.412 174.323 174.700 0.059 0.000 0.991 100 T CA -0.797 61.341 62.100 0.063 0.000 0.964 100 T CB 1.761 70.661 68.868 0.052 0.000 0.954 100 T HN 0.435 nan 8.240 nan 0.000 0.438 101 Q N 2.146 121.968 119.800 0.036 0.000 2.235 101 Q HA 0.750 5.076 4.340 -0.022 0.000 0.250 101 Q C -0.962 175.055 176.000 0.029 0.000 0.909 101 Q CA -0.327 55.494 55.803 0.031 0.000 0.910 101 Q CB 1.046 29.779 28.738 -0.008 0.000 1.223 101 Q HN 0.934 nan 8.270 nan 0.000 0.432 102 A N 3.780 126.622 122.820 0.037 0.000 2.602 102 A HA 0.635 4.942 4.320 -0.022 0.000 0.290 102 A C -1.503 176.097 177.584 0.027 0.000 1.114 102 A CA -0.878 51.174 52.037 0.025 0.000 0.683 102 A CB 1.550 20.561 19.000 0.020 0.000 1.281 102 A HN 0.783 nan 8.150 nan 0.000 0.416 103 N N 1.167 119.875 118.700 0.013 0.000 2.524 103 N HA 0.391 5.118 4.740 -0.022 0.000 0.261 103 N C -1.369 174.130 175.510 -0.019 0.000 0.998 103 N CA -0.230 52.819 53.050 -0.001 0.000 0.915 103 N CB 1.500 39.982 38.487 -0.008 0.000 1.187 103 N HN 0.543 nan 8.380 nan 0.000 0.507 104 K N 0.897 121.283 120.400 -0.024 0.000 2.443 104 K HA 0.382 4.689 4.320 -0.022 0.000 0.251 104 K C -0.721 175.848 176.600 -0.051 0.000 0.972 104 K CA -0.781 55.499 56.287 -0.011 0.000 0.833 104 K CB 2.221 34.736 32.500 0.025 0.000 1.317 104 K HN 0.403 nan 8.250 nan 0.000 0.441 105 H N 1.991 121.093 119.070 0.052 0.000 2.722 105 H HA 0.172 4.714 4.556 -0.023 0.000 0.328 105 H C 0.149 175.526 175.328 0.081 0.000 1.067 105 H CA -0.001 56.085 56.048 0.063 0.000 1.447 105 H CB 0.640 30.436 29.762 0.058 0.000 1.469 105 H HN 0.482 nan 8.280 nan 0.000 0.544 106 I N 0.623 121.310 120.570 0.195 0.000 2.488 106 I HA 0.418 4.575 4.170 -0.022 0.000 0.299 106 I C -0.639 175.605 176.117 0.211 0.000 0.984 106 I CA -0.907 60.546 61.300 0.255 0.000 1.250 106 I CB 1.144 39.336 38.000 0.320 0.000 1.389 106 I HN 0.199 nan 8.210 nan 0.000 0.488 107 I N 6.074 126.789 120.570 0.241 0.000 2.406 107 I HA 0.484 4.641 4.170 -0.022 0.000 0.290 107 I C -0.228 175.989 176.117 0.167 0.000 0.999 107 I CA -0.491 60.903 61.300 0.156 0.000 1.124 107 I CB 1.877 39.945 38.000 0.113 0.000 1.289 107 I HN 0.555 nan 8.210 nan 0.000 0.441 108 V N 2.614 122.572 119.914 0.073 0.000 2.914 108 V HA 0.988 5.095 4.120 -0.022 0.000 0.314 108 V C -0.085 176.032 176.094 0.039 0.000 1.084 108 V CA -1.014 61.279 62.300 -0.010 0.000 0.963 108 V CB 1.584 33.312 31.823 -0.157 0.000 1.025 108 V HN 0.775 nan 8.190 nan 0.000 0.432 109 A N 1.921 124.756 122.820 0.025 0.000 2.301 109 A HA 0.782 5.089 4.320 -0.022 0.000 0.312 109 A C -0.148 177.405 177.584 -0.052 0.000 1.182 109 A CA -0.329 51.733 52.037 0.042 0.000 0.826 109 A CB 0.544 19.597 19.000 0.088 0.000 1.134 109 A HN 1.138 nan 8.150 nan 0.000 0.501 110 c N 1.322 119.859 118.600 -0.104 0.000 2.561 110 c HA 0.867 5.424 4.570 -0.022 0.000 0.319 110 c C 0.078 173.839 174.090 -0.549 0.000 1.198 110 c CA -0.494 55.553 56.329 -0.469 0.000 1.665 110 c CB 1.025 42.989 42.510 -0.910 0.000 2.258 110 c HN 0.982 nan 8.230 nan 0.000 0.493 111 E N -0.023 119.869 120.200 -0.514 0.000 2.445 111 E HA 0.601 4.938 4.350 -0.022 0.000 0.279 111 E C -0.163 176.405 176.600 -0.053 0.000 1.018 111 E CA -0.206 56.106 56.400 -0.148 0.000 0.816 111 E CB 2.217 31.895 29.700 -0.037 0.000 1.356 111 E HN 1.298 nan 8.360 nan 0.000 0.462 112 G N 1.253 110.128 108.800 0.126 0.000 2.725 112 G HA2 -0.215 3.732 3.960 -0.022 0.000 0.220 112 G HA3 -0.215 3.732 3.960 -0.022 0.000 0.220 112 G C -0.850 174.144 174.900 0.158 0.000 1.357 112 G CA -0.143 45.017 45.100 0.100 0.000 0.866 112 G HN 0.587 nan 8.290 nan 0.000 0.548 113 N N 0.870 119.618 118.700 0.079 0.000 2.533 113 N HA 0.616 5.343 4.740 -0.022 0.000 0.289 113 N C -1.831 173.698 175.510 0.032 0.000 1.103 113 N CA -0.832 52.258 53.050 0.066 0.000 0.877 113 N CB 1.498 40.009 38.487 0.040 0.000 1.419 113 N HN 0.732 nan 8.380 nan 0.000 0.517 114 P HA 0.033 nan 4.420 nan 0.000 0.269 114 P C -1.065 176.281 177.300 0.077 0.000 1.209 114 P CA -0.027 63.098 63.100 0.043 0.000 0.776 114 P CB 0.460 32.168 31.700 0.014 0.000 0.876 115 Y N 3.069 123.331 120.300 -0.063 0.000 2.674 115 Y HA 0.284 4.822 4.550 -0.020 0.000 0.354 115 Y C 0.255 176.095 175.900 -0.100 0.000 1.089 115 Y CA -0.185 57.868 58.100 -0.078 0.000 1.444 115 Y CB -0.347 38.056 38.460 -0.096 0.000 1.187 115 Y HN 0.229 nan 8.280 nan 0.000 0.523 116 V N 4.207 123.974 119.914 -0.245 0.000 3.001 116 V HA 0.730 4.837 4.120 -0.022 0.000 0.314 116 V C -2.881 173.034 176.094 -0.297 0.000 1.099 116 V CA -3.367 58.797 62.300 -0.227 0.000 0.989 116 V CB 1.945 33.687 31.823 -0.135 0.000 1.040 116 V HN 0.447 nan 8.190 nan 0.000 0.434 117 P HA 0.265 nan 4.420 nan 0.000 0.267 117 P C 0.525 177.666 177.300 -0.266 0.000 1.205 117 P CA 0.231 63.174 63.100 -0.262 0.000 0.765 117 P CB 1.025 32.566 31.700 -0.266 0.000 0.828 118 V N -0.244 119.498 119.914 -0.285 0.000 3.562 118 V HA 0.351 4.458 4.120 -0.022 0.000 0.270 118 V C 0.235 175.923 176.094 -0.677 0.000 1.418 118 V CA 0.625 62.683 62.300 -0.403 0.000 1.033 118 V CB -0.442 31.170 31.823 -0.351 0.000 0.820 118 V HN 0.455 nan 8.190 nan 0.000 0.441 119 H N -0.756 118.246 119.070 -0.112 0.000 2.996 119 H HA 0.528 5.083 4.556 -0.002 0.000 0.368 119 H C -1.751 173.532 175.328 -0.075 0.000 1.185 119 H CA -0.898 55.113 56.048 -0.061 0.000 1.160 119 H CB 2.073 31.828 29.762 -0.012 0.000 1.820 119 H HN 0.167 nan 8.280 nan 0.000 0.547 120 F N 1.188 121.190 119.950 0.087 0.000 2.412 120 F HA 0.037 4.548 4.527 -0.027 0.000 0.348 120 F C 1.274 177.097 175.800 0.038 0.000 1.102 120 F CA 0.095 58.114 58.000 0.031 0.000 1.196 120 F CB 0.824 39.822 39.000 -0.004 0.000 1.144 120 F HN 0.623 nan 8.300 nan 0.000 0.541 121 D N 1.438 122.030 120.400 0.320 0.000 2.470 121 D HA 0.462 5.089 4.640 -0.022 0.000 0.238 121 D C -0.300 176.065 176.300 0.107 0.000 1.054 121 D CA 0.752 54.844 54.000 0.153 0.000 0.896 121 D CB 0.582 41.439 40.800 0.095 0.000 1.118 121 D HN 0.575 nan 8.370 nan 0.000 0.497 122 A N -1.229 121.674 122.820 0.137 0.000 2.410 122 A HA 0.670 4.977 4.320 -0.022 0.000 0.300 122 A C -1.511 176.091 177.584 0.031 0.000 1.077 122 A CA -0.595 51.461 52.037 0.031 0.000 0.610 122 A CB 0.904 19.921 19.000 0.028 0.000 1.371 122 A HN -0.064 nan 8.150 nan 0.000 0.510 123 S N -1.029 114.663 115.700 -0.013 0.000 2.566 123 S HA 0.655 5.112 4.470 -0.022 0.000 0.273 123 S C -0.795 173.828 174.600 0.039 0.000 1.157 123 S CA -0.437 57.774 58.200 0.018 0.000 0.938 123 S CB 1.554 64.710 63.200 -0.073 0.000 1.087 123 S HN 1.161 nan 8.310 nan 0.000 0.474 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 124 V CA 0.000 62.373 62.300 0.121 0.000 1.235 124 V CB 0.000 31.885 31.823 0.103 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556