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 1twu_1_A DATA FIRST_RESID 3 DATA SEQUENCE KRFSSFQAAQ IRIARPTGQL DEIIRFYEEG LCLKRIGEFS QHNGYDGVMF DATA SEQUENCE GLPHADYHLE FTQYEGGSTA PVPHPDSLLV FYVPNAVELA AITSKLKHMG DATA SEQUENCE YQEVESENPY WSNGGVTIED PDGWRIVFMN SKGISGK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.699 176.600 0.165 0.000 0.988 3 K CA 0.000 56.373 56.287 0.143 0.000 0.838 3 K CB 0.000 32.630 32.500 0.216 0.000 1.064 4 R N 1.564 122.076 120.500 0.020 0.000 2.247 4 R HA 0.374 4.842 4.340 0.213 0.000 0.329 4 R C -1.047 175.209 176.300 -0.074 0.000 1.014 4 R CA -0.465 55.663 56.100 0.047 0.000 0.907 4 R CB 0.323 30.629 30.300 0.010 0.000 1.146 4 R HN 0.014 nan 8.270 nan 0.000 0.499 5 F N 0.523 120.348 119.950 -0.208 0.000 2.378 5 F HA 0.170 4.822 4.527 0.209 0.000 0.319 5 F C 1.834 177.444 175.800 -0.316 0.000 1.155 5 F CA -0.097 57.688 58.000 -0.359 0.000 1.157 5 F CB 1.319 39.832 39.000 -0.813 0.000 1.252 5 F HN 0.465 nan 8.300 nan 0.000 0.550 6 S N -0.115 115.522 115.700 -0.106 0.000 2.368 6 S HA -0.143 4.455 4.470 0.213 0.000 0.224 6 S C 1.874 176.431 174.600 -0.071 0.000 1.029 6 S CA 1.617 59.772 58.200 -0.077 0.000 0.988 6 S CB -0.246 62.922 63.200 -0.053 0.000 0.838 6 S HN 0.593 nan 8.310 nan 0.000 0.462 7 S N 0.714 116.330 115.700 -0.141 0.000 2.528 7 S HA 0.356 4.954 4.470 0.213 0.000 0.219 7 S C 0.080 174.748 174.600 0.113 0.000 0.985 7 S CA -0.014 58.181 58.200 -0.008 0.000 0.914 7 S CB -0.095 63.174 63.200 0.115 0.000 0.776 7 S HN 0.616 nan 8.310 nan 0.000 0.526 8 F N -0.792 119.208 119.950 0.082 0.000 2.842 8 F HA 0.633 5.285 4.527 0.210 0.000 0.319 8 F C -1.386 174.467 175.800 0.087 0.000 1.159 8 F CA -1.655 56.370 58.000 0.041 0.000 0.902 8 F CB 0.826 39.807 39.000 -0.032 0.000 1.311 8 F HN -0.335 nan 8.300 nan 0.000 0.453 9 Q N 2.072 122.079 119.800 0.344 0.000 2.331 9 Q HA 0.748 5.215 4.340 0.213 0.000 0.257 9 Q C -1.052 175.130 176.000 0.302 0.000 0.957 9 Q CA -0.373 55.584 55.803 0.258 0.000 0.923 9 Q CB 1.399 30.226 28.738 0.149 0.000 1.212 9 Q HN 1.029 nan 8.270 nan 0.000 0.443 10 A N 3.461 126.472 122.820 0.318 0.000 2.274 10 A HA 0.669 5.117 4.320 0.213 0.000 0.309 10 A C 0.570 178.217 177.584 0.105 0.000 1.226 10 A CA 0.106 52.251 52.037 0.180 0.000 0.853 10 A CB 0.859 19.919 19.000 0.101 0.000 1.146 10 A HN 0.970 nan 8.150 nan 0.000 0.518 11 A N 2.083 124.923 122.820 0.034 0.000 1.930 11 A HA 0.243 4.691 4.320 0.213 0.000 0.215 11 A C 0.989 178.563 177.584 -0.016 0.000 1.176 11 A CA 1.332 53.379 52.037 0.017 0.000 0.632 11 A CB -0.019 18.983 19.000 0.003 0.000 0.819 11 A HN 0.838 nan 8.150 nan 0.000 0.445 12 Q N -1.955 117.812 119.800 -0.055 0.000 2.590 12 Q HA 0.695 5.163 4.340 0.213 0.000 0.295 12 Q C -2.109 173.784 176.000 -0.178 0.000 0.973 12 Q CA -0.582 55.157 55.803 -0.106 0.000 0.768 12 Q CB 2.031 30.769 28.738 -0.000 0.000 1.479 12 Q HN 0.351 nan 8.270 nan 0.000 0.419 13 I N 1.401 121.804 120.570 -0.277 0.000 2.569 13 I HA 0.525 4.823 4.170 0.213 0.000 0.290 13 I C -0.991 174.925 176.117 -0.335 0.000 1.088 13 I CA -0.609 60.541 61.300 -0.249 0.000 1.047 13 I CB 2.245 40.129 38.000 -0.193 0.000 1.237 13 I HN 0.433 nan 8.210 nan 0.000 0.421 14 R N 6.560 126.866 120.500 -0.323 0.000 2.621 14 R HA 0.610 5.078 4.340 0.213 0.000 0.292 14 R C -1.680 174.478 176.300 -0.238 0.000 0.969 14 R CA -0.662 55.164 56.100 -0.456 0.000 0.887 14 R CB 1.797 31.837 30.300 -0.434 0.000 1.180 14 R HN 0.476 nan 8.270 nan 0.000 0.450 15 I N 3.740 124.185 120.570 -0.209 0.000 2.328 15 I HA 0.360 4.658 4.170 0.213 0.000 0.287 15 I C -0.144 175.815 176.117 -0.263 0.000 1.012 15 I CA -0.474 60.727 61.300 -0.165 0.000 1.195 15 I CB 1.074 39.033 38.000 -0.067 0.000 1.350 15 I HN 0.685 nan 8.210 nan 0.000 0.464 16 A N 8.078 130.739 122.820 -0.264 0.000 2.303 16 A HA 0.833 5.281 4.320 0.213 0.000 0.320 16 A C -0.128 177.249 177.584 -0.346 0.000 1.192 16 A CA -0.654 51.202 52.037 -0.302 0.000 0.821 16 A CB 1.009 19.892 19.000 -0.196 0.000 1.188 16 A HN 0.730 nan 8.150 nan 0.000 0.492 17 R N 2.635 122.864 120.500 -0.452 0.000 2.686 17 R HA 0.582 5.050 4.340 0.213 0.000 0.283 17 R C -2.924 173.306 176.300 -0.117 0.000 0.978 17 R CA -1.769 54.124 56.100 -0.345 0.000 0.897 17 R CB 2.755 32.760 30.300 -0.492 0.000 1.192 17 R HN 0.553 nan 8.270 nan 0.000 0.457 18 P HA 0.196 nan 4.420 nan 0.000 0.279 18 P C -0.818 176.572 177.300 0.150 0.000 1.252 18 P CA -0.318 62.834 63.100 0.086 0.000 0.811 18 P CB 1.860 33.598 31.700 0.064 0.000 1.035 19 T N -0.669 113.992 114.554 0.179 0.000 2.853 19 T HA 0.583 5.061 4.350 0.213 0.000 0.311 19 T C 0.537 175.315 174.700 0.130 0.000 1.307 19 T CA -0.267 61.928 62.100 0.160 0.000 1.019 19 T CB 0.877 69.857 68.868 0.188 0.000 1.264 19 T HN 0.378 nan 8.240 nan 0.000 0.497 20 G N 1.077 109.936 108.800 0.098 0.000 3.192 20 G HA2 0.261 4.349 3.960 0.213 0.000 0.239 20 G HA3 0.261 4.349 3.960 0.213 0.000 0.239 20 G C 0.172 175.112 174.900 0.066 0.000 1.084 20 G CA -0.197 44.951 45.100 0.080 0.000 0.784 20 G HN 0.740 nan 8.290 nan 0.000 0.540 21 Q N 0.081 119.923 119.800 0.070 0.000 3.484 21 Q HA 0.373 4.841 4.340 0.213 0.000 0.255 21 Q C 0.359 176.399 176.000 0.065 0.000 0.909 21 Q CA -0.688 55.152 55.803 0.061 0.000 0.774 21 Q CB 0.749 29.521 28.738 0.056 0.000 1.431 21 Q HN 0.011 nan 8.270 nan 0.000 0.423 22 L N 1.118 122.383 121.223 0.069 0.000 2.191 22 L HA -0.120 4.348 4.340 0.213 0.000 0.212 22 L C 1.356 178.275 176.870 0.082 0.000 1.103 22 L CA 2.029 56.914 54.840 0.074 0.000 0.769 22 L CB -0.045 42.052 42.059 0.063 0.000 0.908 22 L HN 0.556 nan 8.230 nan 0.000 0.438 23 D N -0.738 119.705 120.400 0.073 0.000 2.149 23 D HA -0.134 4.634 4.640 0.213 0.000 0.201 23 D C 1.965 178.326 176.300 0.101 0.000 0.972 23 D CA 0.808 54.857 54.000 0.083 0.000 0.835 23 D CB 0.143 40.981 40.800 0.062 0.000 0.966 23 D HN 0.360 nan 8.370 nan 0.000 0.476 24 E N 0.764 121.021 120.200 0.095 0.000 2.072 24 E HA -0.100 4.378 4.350 0.213 0.000 0.191 24 E C 2.316 178.997 176.600 0.135 0.000 0.985 24 E CA 0.205 56.678 56.400 0.122 0.000 0.801 24 E CB -0.106 29.656 29.700 0.105 0.000 0.750 24 E HN 0.291 nan 8.360 nan 0.000 0.452 25 I N 1.070 121.693 120.570 0.088 0.000 2.226 25 I HA -0.232 4.066 4.170 0.213 0.000 0.245 25 I C 2.457 178.699 176.117 0.208 0.000 1.100 25 I CA 0.979 62.318 61.300 0.066 0.000 1.374 25 I CB -0.890 37.013 38.000 -0.162 0.000 1.057 25 I HN 0.082 nan 8.210 nan 0.000 0.413 26 I N 0.247 120.948 120.570 0.219 0.000 2.226 26 I HA -0.304 3.994 4.170 0.213 0.000 0.245 26 I C 2.805 179.004 176.117 0.136 0.000 1.100 26 I CA 1.112 62.584 61.300 0.287 0.000 1.374 26 I CB -0.417 37.750 38.000 0.279 0.000 1.057 26 I HN 0.207 nan 8.210 nan 0.000 0.413 27 R N 0.763 121.344 120.500 0.135 0.000 2.081 27 R HA -0.235 4.233 4.340 0.213 0.000 0.235 27 R C 2.423 178.764 176.300 0.069 0.000 1.131 27 R CA 1.787 57.957 56.100 0.117 0.000 0.960 27 R CB -0.396 30.007 30.300 0.171 0.000 0.856 27 R HN 0.254 nan 8.270 nan 0.000 0.436 28 F N 0.130 120.001 119.950 -0.131 0.000 2.084 28 F HA -0.171 4.483 4.527 0.212 0.000 0.296 28 F C 1.450 176.905 175.800 -0.575 0.000 1.111 28 F CA 1.537 59.241 58.000 -0.493 0.000 1.224 28 F CB -0.388 38.127 39.000 -0.810 0.000 0.991 28 F HN -0.005 nan 8.300 nan 0.000 0.471 29 Y N 0.064 120.195 120.300 -0.281 0.000 2.286 29 Y HA -0.062 4.615 4.550 0.212 0.000 0.293 29 Y C 2.602 178.103 175.900 -0.666 0.000 1.124 29 Y CA 1.696 59.460 58.100 -0.560 0.000 1.178 29 Y CB -0.607 37.380 38.460 -0.789 0.000 1.010 29 Y HN 0.164 nan 8.280 nan 0.000 0.536 30 E N -0.107 119.839 120.200 -0.424 0.000 2.075 30 E HA -0.109 4.369 4.350 0.213 0.000 0.190 30 E C 1.779 178.296 176.600 -0.138 0.000 0.969 30 E CA 0.611 56.873 56.400 -0.231 0.000 0.815 30 E CB 0.162 29.862 29.700 -0.001 0.000 0.776 30 E HN 0.493 nan 8.360 nan 0.000 0.457 31 E N -0.357 119.777 120.200 -0.110 0.000 2.112 31 E HA -0.050 4.428 4.350 0.213 0.000 0.190 31 E C 1.872 178.383 176.600 -0.148 0.000 0.979 31 E CA 0.708 57.060 56.400 -0.081 0.000 0.814 31 E CB 0.101 29.791 29.700 -0.017 0.000 0.762 31 E HN 0.243 nan 8.360 nan 0.000 0.460 32 G N 1.360 110.001 108.800 -0.265 0.000 2.499 32 G HA2 -0.146 3.942 3.960 0.213 0.000 0.213 32 G HA3 -0.146 3.942 3.960 0.213 0.000 0.213 32 G C 1.515 176.144 174.900 -0.451 0.000 1.230 32 G CA 0.038 44.901 45.100 -0.396 0.000 0.813 32 G HN 0.034 nan 8.290 nan 0.000 0.542 33 L N -0.524 120.355 121.223 -0.573 0.000 2.313 33 L HA 0.111 4.579 4.340 0.213 0.000 0.214 33 L C 1.017 177.725 176.870 -0.270 0.000 1.119 33 L CA -0.148 54.434 54.840 -0.431 0.000 0.809 33 L CB -0.166 41.649 42.059 -0.407 0.000 0.933 33 L HN 0.319 nan 8.230 nan 0.000 0.449 34 C N 0.650 119.815 119.300 -0.226 0.000 4.545 34 C HA -0.146 4.442 4.460 0.213 0.000 0.300 34 C C 0.785 175.730 174.990 -0.075 0.000 1.337 34 C CA -0.506 58.435 59.018 -0.128 0.000 2.032 34 C CB -2.937 24.737 27.740 -0.110 0.000 1.236 34 C HN 0.275 nan 8.230 nan 0.000 0.774 35 L N 0.878 122.054 121.223 -0.078 0.000 2.371 35 L HA 0.296 4.764 4.340 0.213 0.000 0.272 35 L C 0.640 177.593 176.870 0.138 0.000 1.124 35 L CA 0.158 55.022 54.840 0.041 0.000 0.816 35 L CB 0.614 42.724 42.059 0.084 0.000 1.129 35 L HN 0.358 nan 8.230 nan 0.000 0.448 36 K N 3.557 124.074 120.400 0.194 0.000 2.322 36 K HA 0.140 4.588 4.320 0.213 0.000 0.283 36 K C 0.004 176.803 176.600 0.332 0.000 1.042 36 K CA -0.502 55.916 56.287 0.219 0.000 0.958 36 K CB 0.709 33.312 32.500 0.171 0.000 0.984 36 K HN 0.489 nan 8.250 nan 0.000 0.473 37 R N 5.999 126.688 120.500 0.315 0.000 2.288 37 R HA 0.086 4.554 4.340 0.213 0.000 0.330 37 R C 0.823 177.185 176.300 0.103 0.000 1.069 37 R CA -0.057 56.190 56.100 0.244 0.000 0.941 37 R CB 0.012 30.433 30.300 0.202 0.000 0.998 37 R HN 0.826 nan 8.270 nan 0.000 0.452 38 I N 0.892 121.488 120.570 0.044 0.000 3.928 38 I HA 0.465 4.763 4.170 0.213 0.000 0.335 38 I C 0.353 176.437 176.117 -0.056 0.000 1.325 38 I CA -0.259 61.041 61.300 0.000 0.000 1.107 38 I CB 0.748 38.740 38.000 -0.013 0.000 1.014 38 I HN 0.596 nan 8.210 nan 0.000 0.400 39 G N 1.553 110.312 108.800 -0.068 0.000 2.387 39 G HA2 0.515 4.603 3.960 0.213 0.000 0.294 39 G HA3 0.515 4.603 3.960 0.213 0.000 0.294 39 G C -1.839 173.032 174.900 -0.048 0.000 1.509 39 G CA -0.379 44.691 45.100 -0.051 0.000 0.806 39 G HN 0.494 nan 8.290 nan 0.000 0.546 40 E N -1.445 118.770 120.200 0.024 0.000 2.403 40 E HA 0.694 5.172 4.350 0.213 0.000 0.280 40 E C -1.795 174.895 176.600 0.149 0.000 1.101 40 E CA -1.246 55.156 56.400 0.003 0.000 0.856 40 E CB 1.933 31.600 29.700 -0.055 0.000 1.303 40 E HN 1.520 nan 8.360 nan 0.000 0.441 41 F N -0.952 118.993 119.950 -0.008 0.000 2.635 41 F HA 0.713 5.367 4.527 0.211 0.000 0.314 41 F C -1.345 174.485 175.800 0.051 0.000 1.119 41 F CA -0.823 57.182 58.000 0.009 0.000 1.000 41 F CB 2.030 41.026 39.000 -0.005 0.000 1.278 41 F HN 0.408 nan 8.300 nan 0.000 0.446 42 S N 2.096 117.903 115.700 0.180 0.000 2.482 42 S HA 0.437 5.035 4.470 0.213 0.000 0.303 42 S C -0.699 174.030 174.600 0.216 0.000 1.091 42 S CA -0.298 57.967 58.200 0.108 0.000 1.057 42 S CB 0.986 64.219 63.200 0.055 0.000 1.031 42 S HN 0.860 nan 8.310 nan 0.000 0.485 43 Q N 2.212 122.128 119.800 0.193 0.000 2.448 43 Q HA -0.244 4.224 4.340 0.213 0.000 0.356 43 Q C -1.023 175.153 176.000 0.294 0.000 1.430 43 Q CA 0.843 56.762 55.803 0.192 0.000 1.011 43 Q CB -1.447 27.353 28.738 0.104 0.000 1.203 43 Q HN 0.678 nan 8.270 nan 0.000 0.351 44 H N 1.557 120.816 119.070 0.314 0.000 2.685 44 H HA 0.299 4.983 4.556 0.214 0.000 0.307 44 H C 0.032 175.521 175.328 0.269 0.000 1.017 44 H CA -0.497 55.688 56.048 0.228 0.000 1.237 44 H CB 0.427 30.265 29.762 0.128 0.000 1.409 44 H HN 0.336 nan 8.280 nan 0.000 0.488 45 N N 3.951 122.568 118.700 -0.138 0.000 2.747 45 N HA -0.178 4.690 4.740 0.213 0.000 0.249 45 N C 0.978 176.586 175.510 0.164 0.000 1.107 45 N CA 1.484 54.510 53.050 -0.039 0.000 0.707 45 N CB -1.422 36.996 38.487 -0.115 0.000 1.054 45 N HN 1.117 nan 8.380 nan 0.000 0.555 46 G N -2.294 106.565 108.800 0.098 0.000 2.179 46 G HA2 -0.359 3.729 3.960 0.213 0.000 0.260 46 G HA3 -0.359 3.729 3.960 0.213 0.000 0.260 46 G C -0.198 174.644 174.900 -0.097 0.000 0.977 46 G CA 0.656 45.716 45.100 -0.067 0.000 0.641 46 G HN 0.482 nan 8.290 nan 0.000 0.533 47 Y N 0.335 120.783 120.300 0.245 0.000 2.487 47 Y HA 0.654 5.333 4.550 0.215 0.000 0.337 47 Y C 0.089 176.164 175.900 0.291 0.000 1.076 47 Y CA -0.892 57.404 58.100 0.326 0.000 1.115 47 Y CB 1.831 40.573 38.460 0.469 0.000 1.235 47 Y HN 0.060 nan 8.280 nan 0.000 0.468 48 D N -0.087 120.456 120.400 0.238 0.000 2.575 48 D HA 0.707 5.474 4.640 0.213 0.000 0.236 48 D C -0.523 175.427 176.300 -0.584 0.000 1.075 48 D CA -0.262 53.609 54.000 -0.215 0.000 0.860 48 D CB 2.149 42.890 40.800 -0.098 0.000 1.475 48 D HN 0.765 nan 8.370 nan 0.000 0.474 49 G N -0.746 107.275 108.800 -1.297 0.000 2.623 49 G HA2 0.571 4.659 3.960 0.213 0.000 0.290 49 G HA3 0.571 4.659 3.960 0.213 0.000 0.290 49 G C -1.844 172.703 174.900 -0.588 0.000 1.437 49 G CA -0.587 43.968 45.100 -0.908 0.000 0.798 49 G HN 0.456 nan 8.290 nan 0.000 0.488 50 V N 0.012 119.771 119.914 -0.258 0.000 2.932 50 V HA 0.812 5.060 4.120 0.213 0.000 0.307 50 V C -1.399 174.488 176.094 -0.345 0.000 1.147 50 V CA -0.908 61.216 62.300 -0.294 0.000 0.951 50 V CB 2.125 33.742 31.823 -0.342 0.000 1.031 50 V HN 0.800 nan 8.190 nan 0.000 0.426 51 M N 6.545 125.913 119.600 -0.388 0.000 2.311 51 M HA 0.669 5.277 4.480 0.213 0.000 0.325 51 M C -1.298 174.765 176.300 -0.396 0.000 1.061 51 M CA 0.070 55.202 55.300 -0.280 0.000 0.957 51 M CB 1.727 34.242 32.600 -0.141 0.000 1.646 51 M HN 0.436 nan 8.290 nan 0.000 0.434 52 F N 0.665 120.731 119.950 0.193 0.000 2.482 52 F HA 0.732 5.384 4.527 0.208 0.000 0.331 52 F C 0.971 176.902 175.800 0.218 0.000 1.115 52 F CA -1.372 56.746 58.000 0.196 0.000 0.955 52 F CB 1.389 40.532 39.000 0.238 0.000 1.136 52 F HN 0.667 nan 8.300 nan 0.000 0.452 53 G N 1.894 110.917 108.800 0.372 0.000 2.544 53 G HA2 0.370 4.458 3.960 0.213 0.000 0.242 53 G HA3 0.370 4.458 3.960 0.213 0.000 0.242 53 G C -0.859 174.211 174.900 0.283 0.000 1.247 53 G CA -0.181 45.096 45.100 0.296 0.000 0.840 53 G HN 0.580 nan 8.290 nan 0.000 0.578 54 L N 3.322 124.698 121.223 0.255 0.000 2.725 54 L HA 0.359 4.827 4.340 0.213 0.000 0.270 54 L C -1.336 175.612 176.870 0.129 0.000 1.422 54 L CA -1.151 53.829 54.840 0.233 0.000 0.770 54 L CB 1.682 43.910 42.059 0.282 0.000 1.081 54 L HN 0.472 nan 8.230 nan 0.000 0.527 55 P HA 0.127 nan 4.420 nan 0.000 0.245 55 P C 0.137 177.319 177.300 -0.197 0.000 1.203 55 P CA 0.640 63.633 63.100 -0.177 0.000 0.792 55 P CB 0.636 32.124 31.700 -0.354 0.000 0.997 56 H N -0.696 118.499 119.070 0.207 0.000 3.424 56 H HA 0.531 5.190 4.556 0.171 0.000 0.249 56 H C 1.277 176.726 175.328 0.203 0.000 1.664 56 H CA -0.126 56.028 56.048 0.177 0.000 1.629 56 H CB -0.050 29.802 29.762 0.150 0.000 1.444 56 H HN -0.166 nan 8.280 nan 0.000 0.927 57 A N 0.078 123.086 122.820 0.314 0.000 2.021 57 A HA -0.079 4.369 4.320 0.213 0.000 0.216 57 A C 1.585 179.353 177.584 0.305 0.000 1.163 57 A CA 0.996 53.164 52.037 0.219 0.000 0.676 57 A CB -0.329 18.718 19.000 0.077 0.000 0.818 57 A HN 0.535 nan 8.150 nan 0.000 0.453 58 D N -0.960 119.582 120.400 0.237 0.000 2.149 58 D HA -0.135 4.633 4.640 0.213 0.000 0.194 58 D C -0.382 175.838 176.300 -0.135 0.000 1.001 58 D CA 1.442 55.486 54.000 0.073 0.000 0.849 58 D CB -0.166 40.730 40.800 0.160 0.000 0.939 58 D HN 0.544 nan 8.370 nan 0.000 0.449 59 Y N -0.127 120.294 120.300 0.202 0.000 2.329 59 Y HA 0.283 4.886 4.550 0.089 0.000 0.328 59 Y C 0.428 176.430 175.900 0.171 0.000 0.992 59 Y CA -0.867 57.304 58.100 0.118 0.000 1.151 59 Y CB 1.367 39.890 38.460 0.105 0.000 1.150 59 Y HN -0.001 nan 8.280 nan 0.000 0.450 60 H N 1.805 120.990 119.070 0.192 0.000 2.960 60 H HA 0.705 5.384 4.556 0.205 0.000 0.338 60 H C -1.818 173.579 175.328 0.115 0.000 1.261 60 H CA -1.249 54.899 56.048 0.167 0.000 1.136 60 H CB 1.486 31.325 29.762 0.128 0.000 1.875 60 H HN 0.566 nan 8.280 nan 0.000 0.550 61 L N 0.588 121.966 121.223 0.257 0.000 2.334 61 L HA 0.468 4.936 4.340 0.213 0.000 0.272 61 L C 0.048 176.953 176.870 0.058 0.000 1.020 61 L CA -0.671 54.213 54.840 0.073 0.000 0.812 61 L CB 2.032 44.184 42.059 0.154 0.000 1.264 61 L HN 0.691 nan 8.230 nan 0.000 0.439 62 E N 1.490 121.563 120.200 -0.211 0.000 2.292 62 E HA 0.508 4.986 4.350 0.213 0.000 0.272 62 E C -1.945 174.402 176.600 -0.421 0.000 0.881 62 E CA -0.558 55.750 56.400 -0.153 0.000 0.754 62 E CB 1.863 31.551 29.700 -0.021 0.000 1.201 62 E HN 0.329 nan 8.360 nan 0.000 0.425 63 F N 1.738 121.669 119.950 -0.031 0.000 2.507 63 F HA 0.386 5.041 4.527 0.213 0.000 0.325 63 F C 0.135 175.930 175.800 -0.008 0.000 1.116 63 F CA -0.398 57.597 58.000 -0.009 0.000 0.930 63 F CB 2.344 41.367 39.000 0.038 0.000 1.146 63 F HN 0.339 nan 8.300 nan 0.000 0.447 64 T N 0.281 114.945 114.554 0.183 0.000 2.893 64 T HA 0.619 5.097 4.350 0.213 0.000 0.291 64 T C -1.127 173.722 174.700 0.247 0.000 1.028 64 T CA -0.876 61.333 62.100 0.180 0.000 0.995 64 T CB 2.210 71.175 68.868 0.161 0.000 1.051 64 T HN 0.662 nan 8.240 nan 0.000 0.470 65 Q N 1.370 121.338 119.800 0.281 0.000 2.323 65 Q HA 0.443 4.911 4.340 0.213 0.000 0.271 65 Q C -2.023 174.167 176.000 0.316 0.000 1.048 65 Q CA -0.960 54.998 55.803 0.258 0.000 0.792 65 Q CB 2.024 30.842 28.738 0.133 0.000 1.280 65 Q HN 0.795 nan 8.270 nan 0.000 0.441 66 Y N 2.883 123.232 120.300 0.081 0.000 2.304 66 Y HA 0.098 4.775 4.550 0.213 0.000 0.328 66 Y C 1.012 176.830 175.900 -0.136 0.000 1.123 66 Y CA 0.043 58.013 58.100 -0.216 0.000 1.218 66 Y CB 1.246 39.493 38.460 -0.356 0.000 1.207 66 Y HN 0.835 nan 8.280 nan 0.000 0.495 67 E N 2.178 121.869 120.200 -0.849 0.000 2.097 67 E HA -0.138 4.340 4.350 0.213 0.000 0.196 67 E C 1.159 177.445 176.600 -0.523 0.000 1.000 67 E CA 1.332 57.375 56.400 -0.595 0.000 0.804 67 E CB -0.401 28.959 29.700 -0.567 0.000 0.740 67 E HN 0.801 nan 8.360 nan 0.000 0.454 68 G N 0.793 109.101 108.800 -0.821 0.000 3.574 68 G HA2 0.419 4.507 3.960 0.213 0.000 0.262 68 G HA3 0.419 4.507 3.960 0.213 0.000 0.262 68 G C 0.317 175.237 174.900 0.033 0.000 1.231 68 G CA -0.163 44.797 45.100 -0.233 0.000 1.608 68 G HN 0.573 nan 8.290 nan 0.000 0.628 69 G N -0.748 108.048 108.800 -0.006 0.000 2.977 69 G HA2 0.178 4.266 3.960 0.213 0.000 0.686 69 G HA3 0.178 4.266 3.960 0.213 0.000 0.686 69 G C -0.327 174.659 174.900 0.144 0.000 1.088 69 G CA -0.025 45.113 45.100 0.063 0.000 0.845 69 G HN 1.139 nan 8.290 nan 0.000 0.565 70 S N 0.188 115.959 115.700 0.119 0.000 2.564 70 S HA 0.928 5.526 4.470 0.213 0.000 0.274 70 S C 0.109 174.768 174.600 0.099 0.000 1.124 70 S CA 0.616 58.900 58.200 0.140 0.000 0.869 70 S CB 1.909 65.228 63.200 0.198 0.000 1.105 70 S HN 2.145 nan 8.310 nan 0.000 0.472 71 T N 0.708 115.313 114.554 0.085 0.000 2.924 71 T HA 0.870 5.348 4.350 0.213 0.000 0.291 71 T C 0.051 174.789 174.700 0.064 0.000 1.045 71 T CA -0.603 61.536 62.100 0.065 0.000 1.015 71 T CB 1.406 70.302 68.868 0.046 0.000 1.103 71 T HN 0.886 nan 8.240 nan 0.000 0.496 72 A N 2.119 124.973 122.820 0.057 0.000 2.271 72 A HA 0.771 5.219 4.320 0.213 0.000 0.288 72 A C -2.378 175.217 177.584 0.018 0.000 1.094 72 A CA -1.732 50.335 52.037 0.050 0.000 0.828 72 A CB -0.854 18.184 19.000 0.063 0.000 1.091 72 A HN 0.745 nan 8.150 nan 0.000 0.493 73 P HA 0.179 nan 4.420 nan 0.000 0.268 73 P C -0.645 176.654 177.300 -0.002 0.000 1.208 73 P CA -0.205 62.875 63.100 -0.034 0.000 0.777 73 P CB 0.314 31.953 31.700 -0.103 0.000 0.875 74 V N 4.890 124.811 119.914 0.011 0.000 2.485 74 V HA 0.059 4.307 4.120 0.213 0.000 0.287 74 V C -1.743 174.381 176.094 0.049 0.000 1.022 74 V CA -0.914 61.402 62.300 0.028 0.000 1.067 74 V CB -0.390 31.450 31.823 0.028 0.000 0.967 74 V HN 0.607 nan 8.190 nan 0.000 0.479 75 P HA 0.109 nan 4.420 nan 0.000 0.264 75 P C -0.510 176.855 177.300 0.109 0.000 1.193 75 P CA 0.275 63.429 63.100 0.090 0.000 0.763 75 P CB 0.196 31.940 31.700 0.074 0.000 0.810 76 H N 4.972 124.081 119.070 0.065 0.000 2.609 76 H HA 0.213 4.898 4.556 0.214 0.000 0.344 76 H C -1.876 173.496 175.328 0.073 0.000 1.040 76 H CA -2.292 53.792 56.048 0.060 0.000 1.216 76 H CB 2.192 31.986 29.762 0.054 0.000 1.529 76 H HN 0.246 nan 8.280 nan 0.000 0.519 77 P HA -0.067 nan 4.420 nan 0.000 0.228 77 P C 0.164 177.600 177.300 0.225 0.000 1.151 77 P CA 0.822 64.025 63.100 0.172 0.000 0.770 77 P CB 0.652 32.402 31.700 0.083 0.000 0.786 78 D N -1.005 119.641 120.400 0.410 0.000 2.369 78 D HA 0.048 4.816 4.640 0.213 0.000 0.211 78 D C 0.256 176.585 176.300 0.048 0.000 1.077 78 D CA 0.342 54.452 54.000 0.182 0.000 0.842 78 D CB 0.162 41.052 40.800 0.149 0.000 0.947 78 D HN 0.034 nan 8.370 nan 0.000 0.509 79 S N 1.030 116.796 115.700 0.110 0.000 2.404 79 S HA 0.360 4.958 4.470 0.213 0.000 0.309 79 S C -0.602 174.103 174.600 0.174 0.000 1.076 79 S CA -0.585 57.700 58.200 0.141 0.000 1.095 79 S CB -0.131 63.192 63.200 0.205 0.000 0.972 79 S HN -0.073 nan 8.310 nan 0.000 0.484 80 L N 4.009 125.231 121.223 -0.002 0.000 2.303 80 L HA 0.744 5.211 4.340 0.213 0.000 0.266 80 L C -0.606 175.992 176.870 -0.453 0.000 1.011 80 L CA -0.975 53.675 54.840 -0.317 0.000 0.818 80 L CB 1.333 43.094 42.059 -0.497 0.000 1.326 80 L HN 0.589 nan 8.230 nan 0.000 0.435 81 L N 1.613 122.332 121.223 -0.840 0.000 2.415 81 L HA 0.631 5.099 4.340 0.213 0.000 0.268 81 L C -1.139 175.193 176.870 -0.896 0.000 0.984 81 L CA -0.288 54.004 54.840 -0.913 0.000 0.853 81 L CB 1.496 42.724 42.059 -1.386 0.000 1.215 81 L HN 0.248 nan 8.230 nan 0.000 0.419 82 V N 5.337 124.779 119.914 -0.787 0.000 2.394 82 V HA 0.453 4.701 4.120 0.213 0.000 0.282 82 V C -0.445 175.168 176.094 -0.801 0.000 1.031 82 V CA -0.248 61.564 62.300 -0.814 0.000 0.881 82 V CB 1.119 32.479 31.823 -0.771 0.000 0.982 82 V HN 0.506 nan 8.190 nan 0.000 0.451 83 F N 3.997 123.586 119.950 -0.602 0.000 2.388 83 F HA 0.498 5.146 4.527 0.203 0.000 0.358 83 F C -0.136 175.476 175.800 -0.313 0.000 1.122 83 F CA -0.765 57.015 58.000 -0.367 0.000 1.056 83 F CB 1.057 39.846 39.000 -0.352 0.000 1.155 83 F HN 0.397 nan 8.300 nan 0.000 0.461 84 Y N 3.185 123.581 120.300 0.160 0.000 2.556 84 Y HA 0.390 5.065 4.550 0.208 0.000 0.352 84 Y C -0.030 175.957 175.900 0.146 0.000 1.006 84 Y CA -0.581 57.605 58.100 0.143 0.000 1.277 84 Y CB 0.582 39.105 38.460 0.104 0.000 1.136 84 Y HN 0.190 nan 8.280 nan 0.000 0.523 85 V N 6.901 126.957 119.914 0.237 0.000 2.257 85 V HA 0.142 4.390 4.120 0.213 0.000 0.269 85 V C -1.542 174.635 176.094 0.138 0.000 1.040 85 V CA -1.528 60.876 62.300 0.174 0.000 0.813 85 V CB 1.048 32.964 31.823 0.154 0.000 1.065 85 V HN 0.598 nan 8.190 nan 0.000 0.457 86 P HA -0.152 nan 4.420 nan 0.000 0.219 86 P C 0.569 177.904 177.300 0.059 0.000 1.146 86 P CA 0.988 64.143 63.100 0.092 0.000 0.808 86 P CB 0.308 32.055 31.700 0.078 0.000 0.779 87 N N 0.358 119.086 118.700 0.047 0.000 2.448 87 N HA 0.184 5.052 4.740 0.213 0.000 0.250 87 N C 1.199 176.717 175.510 0.014 0.000 1.136 87 N CA 0.082 53.146 53.050 0.023 0.000 0.953 87 N CB 0.592 39.087 38.487 0.013 0.000 1.251 87 N HN -0.111 nan 8.380 nan 0.000 0.502 88 A N 3.534 126.361 122.820 0.012 0.000 2.032 88 A HA -0.132 4.316 4.320 0.213 0.000 0.221 88 A C 2.014 179.586 177.584 -0.020 0.000 1.165 88 A CA 1.402 53.440 52.037 0.002 0.000 0.645 88 A CB -0.257 18.745 19.000 0.003 0.000 0.807 88 A HN 0.507 nan 8.150 nan 0.000 0.453 89 V N -0.158 119.742 119.914 -0.023 0.000 2.379 89 V HA -0.233 4.015 4.120 0.213 0.000 0.245 89 V C 2.366 178.426 176.094 -0.058 0.000 1.044 89 V CA 2.167 64.444 62.300 -0.038 0.000 1.036 89 V CB -0.732 31.073 31.823 -0.030 0.000 0.664 89 V HN 0.656 nan 8.190 nan 0.000 0.453 90 E N -0.030 120.138 120.200 -0.052 0.000 2.072 90 E HA -0.194 4.284 4.350 0.213 0.000 0.191 90 E C 2.211 178.742 176.600 -0.115 0.000 0.985 90 E CA 1.165 57.519 56.400 -0.077 0.000 0.801 90 E CB -0.162 29.506 29.700 -0.053 0.000 0.750 90 E HN 0.505 nan 8.360 nan 0.000 0.452 91 L N 0.955 122.128 121.223 -0.083 0.000 1.989 91 L HA -0.231 4.237 4.340 0.213 0.000 0.211 91 L C 2.474 179.233 176.870 -0.185 0.000 1.071 91 L CA 1.617 56.391 54.840 -0.111 0.000 0.749 91 L CB -0.315 41.735 42.059 -0.016 0.000 0.890 91 L HN 0.112 nan 8.230 nan 0.000 0.431 92 A N -0.349 122.395 122.820 -0.127 0.000 1.908 92 A HA -0.235 4.213 4.320 0.213 0.000 0.218 92 A C 2.404 179.877 177.584 -0.185 0.000 1.181 92 A CA 1.935 53.890 52.037 -0.136 0.000 0.627 92 A CB -1.003 17.944 19.000 -0.088 0.000 0.818 92 A HN 0.625 nan 8.150 nan 0.000 0.445 93 A N -0.464 122.250 122.820 -0.176 0.000 1.877 93 A HA -0.057 4.391 4.320 0.213 0.000 0.216 93 A C 2.120 179.549 177.584 -0.259 0.000 1.186 93 A CA 1.746 53.669 52.037 -0.190 0.000 0.620 93 A CB -0.565 18.347 19.000 -0.146 0.000 0.822 93 A HN 0.625 nan 8.150 nan 0.000 0.443 94 I N 0.613 120.991 120.570 -0.319 0.000 2.202 94 I HA -0.178 4.120 4.170 0.213 0.000 0.242 94 I C 2.643 178.455 176.117 -0.509 0.000 1.091 94 I CA 2.573 63.618 61.300 -0.426 0.000 1.368 94 I CB -0.704 36.978 38.000 -0.531 0.000 1.058 94 I HN 0.490 nan 8.210 nan 0.000 0.410 95 T N -2.695 111.514 114.554 -0.574 0.000 2.833 95 T HA -0.167 4.311 4.350 0.213 0.000 0.269 95 T C 2.122 176.643 174.700 -0.299 0.000 1.054 95 T CA 1.586 63.403 62.100 -0.472 0.000 1.135 95 T CB -0.954 67.690 68.868 -0.373 0.000 0.869 95 T HN 0.340 nan 8.240 nan 0.000 0.466 96 S N 1.122 116.630 115.700 -0.321 0.000 2.387 96 S HA -0.054 4.544 4.470 0.213 0.000 0.226 96 S C 2.130 176.412 174.600 -0.530 0.000 1.026 96 S CA 1.349 59.298 58.200 -0.418 0.000 0.972 96 S CB -0.441 62.515 63.200 -0.406 0.000 0.814 96 S HN 0.668 nan 8.310 nan 0.000 0.477 97 K N 0.496 120.682 120.400 -0.358 0.000 2.057 97 K HA -0.006 4.442 4.320 0.213 0.000 0.207 97 K C 2.085 178.612 176.600 -0.121 0.000 1.049 97 K CA 1.331 57.476 56.287 -0.237 0.000 0.931 97 K CB -0.269 32.110 32.500 -0.202 0.000 0.714 97 K HN 0.403 nan 8.250 nan 0.000 0.440 98 L N 0.805 121.953 121.223 -0.124 0.000 2.056 98 L HA -0.165 4.303 4.340 0.213 0.000 0.207 98 L C 2.381 179.359 176.870 0.181 0.000 1.078 98 L CA 1.383 56.263 54.840 0.067 0.000 0.749 98 L CB -0.305 41.743 42.059 -0.017 0.000 0.901 98 L HN 0.153 nan 8.230 nan 0.000 0.433 99 K N -0.851 119.585 120.400 0.061 0.000 2.097 99 K HA -0.125 4.323 4.320 0.213 0.000 0.205 99 K C 1.901 178.599 176.600 0.164 0.000 1.050 99 K CA 1.116 57.467 56.287 0.107 0.000 0.938 99 K CB -0.217 32.331 32.500 0.079 0.000 0.718 99 K HN 0.502 nan 8.250 nan 0.000 0.442 100 H N -0.189 118.865 119.070 -0.028 0.000 2.524 100 H HA 0.066 4.751 4.556 0.214 0.000 0.282 100 H C 1.775 177.064 175.328 -0.065 0.000 1.016 100 H CA 0.446 56.467 56.048 -0.045 0.000 1.270 100 H CB 0.138 29.874 29.762 -0.044 0.000 1.394 100 H HN 0.119 nan 8.280 nan 0.000 0.568 101 M N -0.678 118.957 119.600 0.058 0.000 2.558 101 M HA 0.062 4.670 4.480 0.213 0.000 0.255 101 M C 1.338 177.476 176.300 -0.271 0.000 1.113 101 M CA 0.846 56.114 55.300 -0.052 0.000 1.097 101 M CB 0.973 33.604 32.600 0.052 0.000 1.426 101 M HN 0.510 nan 8.290 nan 0.000 0.488 102 G N -0.722 107.934 108.800 -0.240 0.000 2.205 102 G HA2 -0.198 3.890 3.960 0.213 0.000 0.180 102 G HA3 -0.198 3.890 3.960 0.213 0.000 0.180 102 G C -0.386 174.304 174.900 -0.350 0.000 1.004 102 G CA -0.731 44.180 45.100 -0.315 0.000 0.670 102 G HN 0.338 nan 8.290 nan 0.000 0.496 103 Y N 2.141 122.484 120.300 0.072 0.000 2.319 103 Y HA 0.554 5.233 4.550 0.216 0.000 0.328 103 Y C 0.945 176.884 175.900 0.065 0.000 1.133 103 Y CA -0.596 57.555 58.100 0.085 0.000 1.265 103 Y CB 0.689 39.258 38.460 0.182 0.000 1.218 103 Y HN 0.073 nan 8.280 nan 0.000 0.508 104 Q N 2.458 122.373 119.800 0.191 0.000 2.314 104 Q HA 0.095 4.563 4.340 0.213 0.000 0.258 104 Q C -0.298 175.774 176.000 0.119 0.000 0.954 104 Q CA -0.255 55.618 55.803 0.118 0.000 0.890 104 Q CB 1.316 30.104 28.738 0.083 0.000 1.210 104 Q HN 0.710 nan 8.270 nan 0.000 0.410 105 E N 1.773 122.028 120.200 0.092 0.000 2.227 105 E HA 0.378 4.856 4.350 0.213 0.000 0.282 105 E C -0.714 175.926 176.600 0.068 0.000 1.015 105 E CA -0.572 55.879 56.400 0.084 0.000 0.823 105 E CB 1.064 30.804 29.700 0.067 0.000 1.081 105 E HN 0.420 nan 8.360 nan 0.000 0.396 106 V N 1.048 121.001 119.914 0.065 0.000 3.046 106 V HA 0.525 4.773 4.120 0.213 0.000 0.316 106 V C -0.468 175.660 176.094 0.057 0.000 1.104 106 V CA -1.101 61.232 62.300 0.055 0.000 1.006 106 V CB 1.739 33.592 31.823 0.050 0.000 1.058 106 V HN 0.629 nan 8.190 nan 0.000 0.440 107 E N 2.270 122.503 120.200 0.055 0.000 2.152 107 E HA 0.405 4.883 4.350 0.213 0.000 0.285 107 E C 0.348 176.994 176.600 0.075 0.000 1.043 107 E CA 0.206 56.643 56.400 0.063 0.000 0.839 107 E CB 0.592 30.325 29.700 0.055 0.000 1.069 107 E HN 1.059 nan 8.360 nan 0.000 0.399 108 S N 3.548 119.306 115.700 0.097 0.000 2.563 108 S HA 0.016 4.614 4.470 0.213 0.000 0.284 108 S C 1.013 175.697 174.600 0.140 0.000 1.331 108 S CA -0.572 57.704 58.200 0.127 0.000 1.047 108 S CB 0.961 64.286 63.200 0.209 0.000 0.859 108 S HN 0.529 nan 8.310 nan 0.000 0.514 109 E N 1.285 121.575 120.200 0.151 0.000 2.031 109 E HA -0.097 4.381 4.350 0.213 0.000 0.193 109 E C 0.543 177.246 176.600 0.172 0.000 0.994 109 E CA 0.829 57.315 56.400 0.145 0.000 0.800 109 E CB -0.324 29.466 29.700 0.151 0.000 0.752 109 E HN 0.719 nan 8.360 nan 0.000 0.447 110 N N 1.670 120.524 118.700 0.256 0.000 2.411 110 N HA 0.009 4.877 4.740 0.213 0.000 0.259 110 N C -1.820 173.833 175.510 0.239 0.000 1.103 110 N CA -1.366 51.839 53.050 0.259 0.000 0.954 110 N CB 1.310 40.014 38.487 0.363 0.000 1.085 110 N HN -0.125 nan 8.380 nan 0.000 0.485 111 P HA -0.179 nan 4.420 nan 0.000 0.226 111 P C 1.097 178.448 177.300 0.085 0.000 1.146 111 P CA 0.888 64.054 63.100 0.109 0.000 0.773 111 P CB 0.068 31.814 31.700 0.077 0.000 0.772 112 Y N 0.323 120.595 120.300 -0.048 0.000 2.114 112 Y HA -0.161 4.515 4.550 0.211 0.000 0.284 112 Y C 2.016 177.794 175.900 -0.203 0.000 1.143 112 Y CA 1.582 59.563 58.100 -0.198 0.000 1.135 112 Y CB -1.256 36.971 38.460 -0.390 0.000 0.980 112 Y HN -0.173 nan 8.280 nan 0.000 0.499 113 W N -0.372 120.888 121.300 -0.067 0.000 2.721 113 W HA -0.045 4.741 4.660 0.210 0.000 0.245 113 W C 2.752 179.193 176.519 -0.131 0.000 1.276 113 W CA 0.941 58.191 57.345 -0.158 0.000 1.342 113 W CB -0.394 29.066 29.460 0.000 0.000 1.135 113 W HN 0.085 nan 8.180 nan 0.000 0.654 114 S N 0.267 116.009 115.700 0.071 0.000 2.470 114 S HA -0.021 4.577 4.470 0.213 0.000 0.225 114 S C 0.689 175.276 174.600 -0.021 0.000 1.006 114 S CA 0.278 58.506 58.200 0.048 0.000 0.934 114 S CB -0.382 62.852 63.200 0.057 0.000 0.778 114 S HN 0.009 nan 8.310 nan 0.000 0.517 115 N N 2.060 120.690 118.700 -0.116 0.000 2.555 115 N HA 0.321 5.189 4.740 0.213 0.000 0.244 115 N C 0.604 176.035 175.510 -0.132 0.000 1.114 115 N CA 0.743 53.716 53.050 -0.129 0.000 0.963 115 N CB 0.381 38.761 38.487 -0.178 0.000 1.276 115 N HN 0.438 nan 8.380 nan 0.000 0.510 116 G N 0.889 109.657 108.800 -0.053 0.000 2.160 116 G HA2 -0.162 3.926 3.960 0.213 0.000 0.244 116 G HA3 -0.162 3.926 3.960 0.213 0.000 0.244 116 G C 0.284 175.192 174.900 0.014 0.000 1.022 116 G CA -0.026 45.061 45.100 -0.022 0.000 0.741 116 G HN 0.808 nan 8.290 nan 0.000 0.508 117 G N -1.720 107.102 108.800 0.036 0.000 2.612 117 G HA2 0.749 4.837 3.960 0.213 0.000 0.298 117 G HA3 0.749 4.837 3.960 0.213 0.000 0.298 117 G C -1.135 173.830 174.900 0.108 0.000 1.336 117 G CA -0.234 44.927 45.100 0.102 0.000 0.953 117 G HN 0.994 nan 8.290 nan 0.000 0.482 118 V N 0.800 120.801 119.914 0.144 0.000 2.487 118 V HA 0.589 4.837 4.120 0.213 0.000 0.298 118 V C -0.171 176.034 176.094 0.184 0.000 1.028 118 V CA -0.618 61.768 62.300 0.143 0.000 0.860 118 V CB 1.921 33.815 31.823 0.118 0.000 0.991 118 V HN 0.783 nan 8.190 nan 0.000 0.427 119 T N 6.404 121.029 114.554 0.119 0.000 2.758 119 T HA 0.625 5.103 4.350 0.213 0.000 0.285 119 T C -0.478 174.289 174.700 0.110 0.000 0.981 119 T CA -0.280 61.865 62.100 0.075 0.000 0.965 119 T CB 0.760 69.635 68.868 0.011 0.000 0.927 119 T HN 0.285 nan 8.240 nan 0.000 0.448 120 I N 2.809 123.471 120.570 0.154 0.000 2.433 120 I HA 0.362 4.660 4.170 0.213 0.000 0.292 120 I C 0.461 176.632 176.117 0.089 0.000 1.001 120 I CA -0.968 60.436 61.300 0.174 0.000 1.119 120 I CB 1.836 40.015 38.000 0.298 0.000 1.289 120 I HN 0.627 nan 8.210 nan 0.000 0.438 121 E N 3.962 124.192 120.200 0.051 0.000 2.283 121 E HA 0.161 4.639 4.350 0.213 0.000 0.278 121 E C -0.553 175.895 176.600 -0.252 0.000 1.027 121 E CA -0.598 55.777 56.400 -0.041 0.000 0.843 121 E CB 1.385 31.092 29.700 0.011 0.000 1.062 121 E HN 0.521 nan 8.360 nan 0.000 0.401 122 D N 2.931 123.047 120.400 -0.475 0.000 2.411 122 D HA 0.063 4.830 4.640 0.213 0.000 0.251 122 D C -1.877 174.122 176.300 -0.501 0.000 1.201 122 D CA -1.942 51.357 54.000 -1.168 0.000 0.996 122 D CB 0.261 40.436 40.800 -1.042 0.000 1.101 122 D HN 0.015 nan 8.370 nan 0.000 0.504 123 P HA -0.114 nan 4.420 nan 0.000 0.218 123 P C 0.109 177.401 177.300 -0.014 0.000 1.146 123 P CA 1.325 64.380 63.100 -0.074 0.000 0.820 123 P CB 0.135 31.828 31.700 -0.012 0.000 0.778 124 D N -2.578 117.819 120.400 -0.006 0.000 2.424 124 D HA 0.215 4.983 4.640 0.213 0.000 0.220 124 D C 1.333 177.676 176.300 0.072 0.000 1.150 124 D CA 0.429 54.459 54.000 0.050 0.000 0.831 124 D CB 0.015 40.863 40.800 0.080 0.000 0.981 124 D HN 0.105 nan 8.370 nan 0.000 0.500 125 G N 1.000 109.835 108.800 0.058 0.000 2.159 125 G HA2 -0.266 3.822 3.960 0.213 0.000 0.256 125 G HA3 -0.266 3.822 3.960 0.213 0.000 0.256 125 G C -0.027 174.980 174.900 0.179 0.000 0.977 125 G CA -0.255 44.897 45.100 0.087 0.000 0.652 125 G HN 0.237 nan 8.290 nan 0.000 0.531 126 W N 2.701 123.986 121.300 -0.026 0.000 2.216 126 W HA 0.665 5.450 4.660 0.209 0.000 0.326 126 W C 0.391 176.887 176.519 -0.039 0.000 1.319 126 W CA -1.510 55.835 57.345 -0.000 0.000 1.213 126 W CB 0.492 29.991 29.460 0.065 0.000 1.171 126 W HN 0.027 nan 8.180 nan 0.000 0.557 127 R N 7.156 127.654 120.500 -0.003 0.000 2.248 127 R HA 0.181 4.648 4.340 0.213 0.000 0.337 127 R C -0.423 175.615 176.300 -0.436 0.000 1.085 127 R CA -0.538 55.456 56.100 -0.178 0.000 0.934 127 R CB -0.118 30.104 30.300 -0.131 0.000 1.034 127 R HN 0.259 nan 8.270 nan 0.000 0.465 128 I N 4.656 125.039 120.570 -0.312 0.000 2.297 128 I HA 0.198 4.496 4.170 0.213 0.000 0.291 128 I C 0.390 176.267 176.117 -0.400 0.000 1.033 128 I CA -0.799 60.269 61.300 -0.386 0.000 1.253 128 I CB 0.942 38.906 38.000 -0.059 0.000 1.396 128 I HN 0.063 nan 8.210 nan 0.000 0.476 129 V N 7.207 126.752 119.914 -0.616 0.000 2.483 129 V HA 0.434 4.682 4.120 0.213 0.000 0.295 129 V C -0.428 175.267 176.094 -0.666 0.000 1.035 129 V CA -0.563 61.429 62.300 -0.513 0.000 0.896 129 V CB 1.602 33.058 31.823 -0.610 0.000 0.986 129 V HN 0.355 nan 8.190 nan 0.000 0.447 130 F N 4.552 124.463 119.950 -0.065 0.000 2.366 130 F HA 0.614 5.269 4.527 0.213 0.000 0.366 130 F C 0.030 175.818 175.800 -0.020 0.000 1.096 130 F CA -0.539 57.447 58.000 -0.022 0.000 1.060 130 F CB 1.636 40.623 39.000 -0.021 0.000 1.282 130 F HN 0.385 nan 8.300 nan 0.000 0.450 131 M N 3.776 123.403 119.600 0.045 0.000 2.180 131 M HA 0.245 4.853 4.480 0.213 0.000 0.350 131 M C -0.012 176.382 176.300 0.156 0.000 1.125 131 M CA -0.250 55.109 55.300 0.099 0.000 1.031 131 M CB 0.859 33.514 32.600 0.091 0.000 1.623 131 M HN 0.478 nan 8.290 nan 0.000 0.451 132 N N 3.520 122.299 118.700 0.132 0.000 2.971 132 N HA 0.172 5.040 4.740 0.213 0.000 0.294 132 N C -1.269 174.324 175.510 0.137 0.000 1.210 132 N CA -0.010 53.111 53.050 0.118 0.000 1.157 132 N CB 0.109 38.637 38.487 0.068 0.000 1.450 132 N HN 0.790 nan 8.380 nan 0.000 0.527 133 S N 0.593 116.425 115.700 0.219 0.000 2.724 133 S HA 0.305 4.903 4.470 0.213 0.000 0.278 133 S C -0.054 174.667 174.600 0.202 0.000 1.190 133 S CA -0.826 57.491 58.200 0.196 0.000 0.860 133 S CB 1.339 64.667 63.200 0.212 0.000 1.206 133 S HN 0.265 nan 8.310 nan 0.000 0.507 134 K N 0.359 120.801 120.400 0.069 0.000 2.358 134 K HA 0.477 4.925 4.320 0.213 0.000 0.200 134 K C 0.976 177.436 176.600 -0.233 0.000 1.030 134 K CA 0.366 56.647 56.287 -0.009 0.000 1.097 134 K CB 0.415 32.905 32.500 -0.017 0.000 0.862 134 K HN 1.099 nan 8.250 nan 0.000 0.534 135 G N 2.338 110.839 108.800 -0.498 0.000 2.466 135 G HA2 -0.231 3.857 3.960 0.213 0.000 0.218 135 G HA3 -0.231 3.857 3.960 0.213 0.000 0.218 135 G C -0.498 174.141 174.900 -0.434 0.000 1.237 135 G CA -0.350 44.123 45.100 -1.045 0.000 0.954 135 G HN 0.229 nan 8.290 nan 0.000 0.580 136 I N -1.330 119.037 120.570 -0.338 0.000 2.525 136 I HA 0.711 5.009 4.170 0.213 0.000 0.301 136 I C 1.474 177.514 176.117 -0.129 0.000 0.992 136 I CA 0.134 61.334 61.300 -0.166 0.000 1.162 136 I CB 1.977 39.911 38.000 -0.109 0.000 1.332 136 I HN 0.976 nan 8.210 nan 0.000 0.458 137 S N 3.179 118.826 115.700 -0.089 0.000 2.387 137 S HA 0.080 4.678 4.470 0.213 0.000 0.226 137 S C 1.672 176.234 174.600 -0.063 0.000 1.026 137 S CA 0.707 58.866 58.200 -0.069 0.000 0.972 137 S CB -0.537 62.632 63.200 -0.052 0.000 0.814 137 S HN 1.746 nan 8.310 nan 0.000 0.477 138 G N 1.709 110.473 108.800 -0.060 0.000 2.179 138 G HA2 -0.330 3.758 3.960 0.213 0.000 0.260 138 G HA3 -0.330 3.758 3.960 0.213 0.000 0.260 138 G C 0.027 174.900 174.900 -0.045 0.000 0.977 138 G CA 0.650 45.718 45.100 -0.053 0.000 0.641 138 G HN 1.008 nan 8.290 nan 0.000 0.533 139 K N 0.000 120.375 120.400 -0.041 0.000 2.780 139 K HA 0.000 4.448 4.320 0.213 0.000 0.191 139 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 139 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543