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 1y2i_1_A DATA FIRST_RESID 2 DATA SEQUENCE QFSTTPTLEG LTIVEYCGVV TGEAILGANI FRDFFAGIRD IVGGRSGAYE DATA SEQUENCE KELRKAREIA FEELGSQARA LGADAVVGID IDYETVGQNG SXLXVSVSGT DATA SEQUENCE AVKTRRNI 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.732 176.000 -0.447 0.000 1.003 2 Q CA 0.000 55.613 55.803 -0.316 0.000 1.022 2 Q CB 0.000 28.648 28.738 -0.150 0.000 1.108 3 F N 1.164 121.124 119.950 0.017 0.000 2.493 3 F HA 0.732 5.258 4.527 -0.000 0.000 0.329 3 F C 0.072 175.898 175.800 0.044 0.000 1.126 3 F CA -0.635 57.400 58.000 0.058 0.000 0.937 3 F CB 2.407 41.450 39.000 0.071 0.000 1.146 3 F HN 0.306 nan 8.300 nan 0.000 0.442 4 S N 0.461 116.299 115.700 0.231 0.000 2.540 4 S HA 0.314 4.783 4.470 -0.001 0.000 0.275 4 S C 0.546 175.235 174.600 0.149 0.000 1.123 4 S CA -0.273 58.018 58.200 0.151 0.000 0.907 4 S CB 1.403 64.655 63.200 0.086 0.000 1.081 4 S HN 0.778 nan 8.310 nan 0.000 0.476 5 T N 0.289 114.918 114.554 0.124 0.000 3.118 5 T HA 0.104 4.454 4.350 -0.001 0.000 0.260 5 T C 0.966 175.712 174.700 0.078 0.000 1.139 5 T CA 0.856 63.017 62.100 0.102 0.000 1.085 5 T CB -0.855 68.068 68.868 0.092 0.000 0.934 5 T HN 0.767 nan 8.240 nan 0.000 0.518 6 T N -0.126 114.470 114.554 0.071 0.000 2.913 6 T HA 0.414 4.764 4.350 -0.001 0.000 0.287 6 T C -1.639 173.098 174.700 0.063 0.000 1.008 6 T CA -1.807 60.327 62.100 0.058 0.000 1.067 6 T CB 1.641 70.537 68.868 0.047 0.000 0.996 6 T HN -0.109 nan 8.240 nan 0.000 0.513 7 P HA 0.062 nan 4.420 nan 0.000 0.220 7 P C 0.736 178.083 177.300 0.079 0.000 1.152 7 P CA 0.790 63.935 63.100 0.075 0.000 0.812 7 P CB -0.129 31.611 31.700 0.066 0.000 0.792 8 T N -2.415 112.174 114.554 0.059 0.000 2.930 8 T HA 0.662 5.012 4.350 -0.001 0.000 0.290 8 T C -0.434 174.283 174.700 0.028 0.000 1.052 8 T CA -0.935 61.194 62.100 0.047 0.000 1.017 8 T CB 1.494 70.390 68.868 0.048 0.000 1.137 8 T HN -0.170 nan 8.240 nan 0.000 0.511 9 L N 1.449 122.679 121.223 0.012 0.000 2.318 9 L HA 0.457 4.797 4.340 -0.001 0.000 0.277 9 L C 0.308 177.180 176.870 0.003 0.000 1.008 9 L CA -0.870 53.972 54.840 0.004 0.000 0.846 9 L CB 1.148 43.201 42.059 -0.011 0.000 1.220 9 L HN 0.754 nan 8.230 nan 0.000 0.423 10 E N 1.916 122.121 120.200 0.008 0.000 2.529 10 E HA 0.175 4.525 4.350 -0.001 0.000 0.259 10 E C 1.112 177.712 176.600 0.000 0.000 0.966 10 E CA 1.583 57.987 56.400 0.006 0.000 0.937 10 E CB 0.478 30.183 29.700 0.008 0.000 0.923 10 E HN 0.813 nan 8.360 nan 0.000 0.468 11 G N 2.760 111.559 108.800 -0.001 0.000 2.234 11 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.235 11 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.235 11 G C 0.045 174.940 174.900 -0.009 0.000 0.997 11 G CA 0.116 45.214 45.100 -0.005 0.000 0.623 11 G HN 0.390 nan 8.290 nan 0.000 0.514 12 L N 0.083 121.299 121.223 -0.011 0.000 2.279 12 L HA 0.829 5.169 4.340 -0.001 0.000 0.262 12 L C -0.156 176.704 176.870 -0.017 0.000 1.019 12 L CA -0.997 53.832 54.840 -0.019 0.000 0.823 12 L CB 2.296 44.337 42.059 -0.030 0.000 1.358 12 L HN 0.046 nan 8.230 nan 0.000 0.432 13 T N 1.254 115.793 114.554 -0.024 0.000 2.848 13 T HA 0.532 4.882 4.350 -0.001 0.000 0.285 13 T C -0.278 174.391 174.700 -0.051 0.000 0.995 13 T CA -0.350 61.737 62.100 -0.021 0.000 0.970 13 T CB 1.462 70.324 68.868 -0.010 0.000 0.976 13 T HN 0.244 nan 8.240 nan 0.000 0.441 14 I N 3.655 124.183 120.570 -0.070 0.000 2.452 14 I HA 0.098 4.267 4.170 -0.001 0.000 0.287 14 I C 1.496 177.541 176.117 -0.121 0.000 1.079 14 I CA -0.083 61.115 61.300 -0.170 0.000 1.387 14 I CB 1.093 38.882 38.000 -0.352 0.000 1.404 14 I HN 0.548 nan 8.210 nan 0.000 0.522 15 V N 1.638 121.480 119.914 -0.120 0.000 3.565 15 V HA 0.336 4.456 4.120 -0.001 0.000 0.260 15 V C 0.461 176.528 176.094 -0.044 0.000 1.231 15 V CA 0.319 62.587 62.300 -0.053 0.000 1.100 15 V CB -0.096 31.703 31.823 -0.039 0.000 0.807 15 V HN 0.815 nan 8.190 nan 0.000 0.454 16 E N -0.424 119.704 120.200 -0.121 0.000 2.321 16 E HA 0.448 4.797 4.350 -0.001 0.000 0.281 16 E C -2.081 174.395 176.600 -0.206 0.000 0.910 16 E CA -0.762 55.598 56.400 -0.066 0.000 0.770 16 E CB 2.033 31.713 29.700 -0.035 0.000 1.225 16 E HN 0.360 nan 8.360 nan 0.000 0.417 17 Y N 2.299 122.597 120.300 -0.004 0.000 2.341 17 Y HA 0.262 4.812 4.550 -0.000 0.000 0.340 17 Y C 0.495 176.394 175.900 -0.002 0.000 0.997 17 Y CA -0.477 57.621 58.100 -0.002 0.000 1.149 17 Y CB 1.196 39.656 38.460 -0.000 0.000 1.171 17 Y HN 0.563 nan 8.280 nan 0.000 0.494 18 C N 2.598 121.951 119.300 0.088 0.000 2.778 18 C HA 0.615 5.075 4.460 -0.001 0.000 0.294 18 C C 0.965 175.991 174.990 0.059 0.000 1.331 18 C CA 0.195 59.246 59.018 0.054 0.000 1.741 18 C CB -1.364 26.383 27.740 0.011 0.000 2.106 18 C HN 1.207 nan 8.230 nan 0.000 0.603 19 G N 0.523 109.375 108.800 0.087 0.000 2.663 19 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.686 19 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.686 19 G C -0.751 174.182 174.900 0.056 0.000 1.288 19 G CA -0.676 44.461 45.100 0.063 0.000 0.836 19 G HN 0.188 nan 8.290 nan 0.000 0.584 20 V N 0.514 120.452 119.914 0.041 0.000 2.572 20 V HA 0.461 4.581 4.120 -0.001 0.000 0.291 20 V C 1.299 177.406 176.094 0.022 0.000 1.039 20 V CA 0.368 62.687 62.300 0.031 0.000 1.055 20 V CB 0.747 32.581 31.823 0.018 0.000 0.969 20 V HN 1.650 nan 8.190 nan 0.000 0.482 21 V N 2.136 122.063 119.914 0.022 0.000 2.815 21 V HA 1.020 5.140 4.120 -0.001 0.000 0.314 21 V C -0.135 175.955 176.094 -0.008 0.000 1.064 21 V CA -0.312 61.997 62.300 0.014 0.000 0.952 21 V CB 1.970 33.813 31.823 0.033 0.000 1.020 21 V HN 0.953 nan 8.190 nan 0.000 0.439 22 T N -0.615 113.924 114.554 -0.025 0.000 2.865 22 T HA 0.946 5.296 4.350 -0.001 0.000 0.294 22 T C -0.148 174.505 174.700 -0.080 0.000 1.119 22 T CA -0.249 61.813 62.100 -0.063 0.000 1.007 22 T CB 1.702 70.534 68.868 -0.061 0.000 1.225 22 T HN 1.830 nan 8.240 nan 0.000 0.515 23 G N 0.237 108.957 108.800 -0.134 0.000 2.718 23 G HA2 0.685 4.645 3.960 -0.001 0.000 0.295 23 G HA3 0.685 4.645 3.960 -0.001 0.000 0.295 23 G C -1.671 173.133 174.900 -0.160 0.000 1.421 23 G CA -0.941 44.077 45.100 -0.137 0.000 0.902 23 G HN 1.051 nan 8.290 nan 0.000 0.501 24 E N -0.805 119.324 120.200 -0.118 0.000 2.429 24 E HA 0.712 5.062 4.350 -0.001 0.000 0.280 24 E C -1.320 175.236 176.600 -0.073 0.000 1.068 24 E CA -1.197 55.135 56.400 -0.112 0.000 0.837 24 E CB 1.775 31.417 29.700 -0.096 0.000 1.357 24 E HN 1.609 nan 8.360 nan 0.000 0.455 25 A N 1.097 123.880 122.820 -0.061 0.000 2.574 25 A HA 0.674 4.993 4.320 -0.001 0.000 0.297 25 A C -1.410 176.163 177.584 -0.018 0.000 1.062 25 A CA -0.755 51.265 52.037 -0.029 0.000 0.686 25 A CB 1.159 20.152 19.000 -0.013 0.000 1.285 25 A HN 0.512 nan 8.150 nan 0.000 0.403 26 I N 1.608 122.173 120.570 -0.007 0.000 2.433 26 I HA 0.408 4.577 4.170 -0.001 0.000 0.292 26 I C -0.726 175.398 176.117 0.013 0.000 1.001 26 I CA -0.674 60.624 61.300 -0.003 0.000 1.119 26 I CB 1.885 39.877 38.000 -0.013 0.000 1.289 26 I HN 0.641 nan 8.210 nan 0.000 0.438 27 L N 5.835 127.070 121.223 0.019 0.000 2.265 27 L HA 0.596 4.935 4.340 -0.001 0.000 0.289 27 L C 0.594 177.483 176.870 0.032 0.000 1.033 27 L CA -0.073 54.790 54.840 0.038 0.000 0.814 27 L CB 0.994 43.080 42.059 0.044 0.000 1.203 27 L HN 0.690 nan 8.230 nan 0.000 0.423 28 G N 2.541 111.373 108.800 0.052 0.000 2.606 28 G HA2 0.337 4.297 3.960 -0.001 0.000 0.252 28 G HA3 0.337 4.297 3.960 -0.001 0.000 0.252 28 G C 0.920 175.871 174.900 0.086 0.000 1.206 28 G CA 0.075 45.205 45.100 0.049 0.000 0.861 28 G HN 0.981 nan 8.290 nan 0.000 0.561 29 A N 0.893 123.749 122.820 0.059 0.000 1.940 29 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 29 A C 2.176 179.866 177.584 0.177 0.000 1.176 29 A CA 2.189 54.282 52.037 0.092 0.000 0.631 29 A CB -0.917 18.103 19.000 0.033 0.000 0.814 29 A HN 0.940 nan 8.150 nan 0.000 0.446 30 N N -0.307 118.479 118.700 0.142 0.000 2.104 30 N HA -0.187 4.553 4.740 -0.001 0.000 0.190 30 N C 1.404 177.056 175.510 0.237 0.000 1.024 30 N CA 1.827 54.971 53.050 0.157 0.000 0.853 30 N CB -0.364 38.194 38.487 0.118 0.000 1.008 30 N HN 0.313 nan 8.380 nan 0.000 0.424 31 I N -0.075 120.663 120.570 0.280 0.000 2.315 31 I HA -0.133 4.037 4.170 -0.001 0.000 0.248 31 I C 2.006 178.437 176.117 0.523 0.000 1.117 31 I CA 0.762 62.319 61.300 0.428 0.000 1.404 31 I CB -1.470 36.704 38.000 0.290 0.000 1.071 31 I HN 0.160 nan 8.210 nan 0.000 0.419 32 F N 1.995 122.077 119.950 0.220 0.000 2.102 32 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 32 F C 2.786 178.740 175.800 0.256 0.000 1.105 32 F CA 1.716 59.821 58.000 0.175 0.000 1.239 32 F CB -0.207 38.761 39.000 -0.054 0.000 0.991 32 F HN -0.037 nan 8.300 nan 0.000 0.474 33 R N -0.165 120.537 120.500 0.336 0.000 2.096 33 R HA -0.159 4.181 4.340 -0.001 0.000 0.235 33 R C 1.753 178.111 176.300 0.096 0.000 1.127 33 R CA 1.583 57.801 56.100 0.197 0.000 0.968 33 R CB -0.510 29.881 30.300 0.152 0.000 0.861 33 R HN 0.266 nan 8.270 nan 0.000 0.440 34 D N -0.600 119.863 120.400 0.104 0.000 2.149 34 D HA -0.088 4.552 4.640 -0.001 0.000 0.201 34 D C 1.196 177.302 176.300 -0.323 0.000 0.972 34 D CA 1.265 55.188 54.000 -0.128 0.000 0.835 34 D CB 0.105 40.791 40.800 -0.190 0.000 0.966 34 D HN 0.157 nan 8.370 nan 0.000 0.476 35 F N -2.139 117.846 119.950 0.060 0.000 2.740 35 F HA 0.235 4.761 4.527 -0.000 0.000 0.304 35 F C 1.408 177.047 175.800 -0.268 0.000 1.098 35 F CA -0.124 57.838 58.000 -0.063 0.000 1.258 35 F CB 0.272 39.239 39.000 -0.056 0.000 1.061 35 F HN -0.153 nan 8.300 nan 0.000 0.598 36 F N -0.516 119.301 119.950 -0.221 0.000 2.557 36 F HA 0.348 4.875 4.527 -0.001 0.000 0.278 36 F C 2.338 177.894 175.800 -0.407 0.000 1.051 36 F CA 0.604 58.276 58.000 -0.547 0.000 1.357 36 F CB -1.077 37.065 39.000 -1.430 0.000 1.104 36 F HN -0.149 nan 8.300 nan 0.000 0.654 37 A N 0.369 123.126 122.820 -0.106 0.000 1.978 37 A HA -0.087 4.232 4.320 -0.001 0.000 0.220 37 A C 2.348 179.937 177.584 0.009 0.000 1.170 37 A CA 1.911 53.967 52.037 0.030 0.000 0.636 37 A CB -1.529 17.539 19.000 0.115 0.000 0.810 37 A HN 0.390 nan 8.150 nan 0.000 0.448 38 G N -1.067 107.719 108.800 -0.024 0.000 2.985 38 G HA2 0.316 4.276 3.960 -0.001 0.000 0.209 38 G HA3 0.316 4.276 3.960 -0.001 0.000 0.209 38 G C 0.457 175.338 174.900 -0.032 0.000 1.165 38 G CA -0.300 44.784 45.100 -0.026 0.000 0.776 38 G HN 0.438 nan 8.290 nan 0.000 0.541 39 I N 1.140 121.682 120.570 -0.047 0.000 2.598 39 I HA 0.135 4.304 4.170 -0.001 0.000 0.284 39 I C 0.595 176.696 176.117 -0.026 0.000 1.140 39 I CA 0.185 61.457 61.300 -0.047 0.000 1.420 39 I CB 0.651 38.595 38.000 -0.093 0.000 1.387 39 I HN -0.008 nan 8.210 nan 0.000 0.553 40 R N 5.467 125.956 120.500 -0.018 0.000 2.664 40 R HA 0.386 4.726 4.340 -0.001 0.000 0.286 40 R C -0.337 175.958 176.300 -0.008 0.000 0.967 40 R CA -0.684 55.410 56.100 -0.010 0.000 0.933 40 R CB 1.354 31.649 30.300 -0.008 0.000 1.146 40 R HN 0.693 nan 8.270 nan 0.000 0.468 41 D N 0.428 120.825 120.400 -0.005 0.000 3.396 41 D HA -0.262 4.377 4.640 -0.001 0.000 0.196 41 D C -0.250 176.048 176.300 -0.003 0.000 1.347 41 D CA 1.180 55.178 54.000 -0.002 0.000 1.106 41 D CB -0.297 40.503 40.800 -0.001 0.000 0.619 41 D HN 0.364 nan 8.370 nan 0.000 0.728 42 I N 1.117 121.689 120.570 0.003 0.000 2.411 42 I HA 0.335 4.505 4.170 -0.001 0.000 0.284 42 I C -0.297 175.834 176.117 0.023 0.000 1.012 42 I CA -0.698 60.607 61.300 0.008 0.000 1.119 42 I CB 1.823 39.828 38.000 0.009 0.000 1.261 42 I HN 0.013 nan 8.210 nan 0.000 0.448 43 V N 5.282 125.221 119.914 0.042 0.000 2.409 43 V HA 0.542 4.662 4.120 -0.001 0.000 0.291 43 V C 0.700 176.885 176.094 0.152 0.000 1.020 43 V CA -0.512 61.842 62.300 0.089 0.000 0.848 43 V CB 1.680 33.577 31.823 0.124 0.000 0.990 43 V HN 0.861 nan 8.190 nan 0.000 0.430 44 G N 2.654 111.508 108.800 0.089 0.000 2.476 44 G HA2 0.461 4.421 3.960 -0.001 0.000 0.286 44 G HA3 0.461 4.421 3.960 -0.001 0.000 0.286 44 G C 1.070 175.974 174.900 0.005 0.000 1.177 44 G CA 0.111 45.255 45.100 0.074 0.000 0.870 44 G HN 0.963 nan 8.290 nan 0.000 0.528 45 G N -0.156 108.630 108.800 -0.023 0.000 2.470 45 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.220 45 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.220 45 G C 1.703 176.479 174.900 -0.207 0.000 1.121 45 G CA 0.338 45.305 45.100 -0.222 0.000 0.766 45 G HN 0.550 nan 8.290 nan 0.000 0.553 46 R N 0.369 120.803 120.500 -0.110 0.000 2.092 46 R HA -0.063 4.277 4.340 -0.001 0.000 0.231 46 R C 2.684 178.923 176.300 -0.102 0.000 1.119 46 R CA 1.697 57.743 56.100 -0.090 0.000 0.970 46 R CB -0.070 30.199 30.300 -0.051 0.000 0.864 46 R HN 0.542 nan 8.270 nan 0.000 0.440 47 S N -1.191 114.448 115.700 -0.102 0.000 2.506 47 S HA 0.123 4.593 4.470 -0.001 0.000 0.219 47 S C 1.008 175.529 174.600 -0.130 0.000 1.031 47 S CA -0.123 58.022 58.200 -0.092 0.000 0.911 47 S CB 0.580 63.749 63.200 -0.051 0.000 0.812 47 S HN 0.265 nan 8.310 nan 0.000 0.497 48 G N 1.030 109.703 108.800 -0.211 0.000 2.378 48 G HA2 0.505 4.465 3.960 -0.001 0.000 0.255 48 G HA3 0.505 4.465 3.960 -0.001 0.000 0.255 48 G C 0.909 175.555 174.900 -0.423 0.000 1.270 48 G CA -0.093 44.833 45.100 -0.291 0.000 0.876 48 G HN 0.393 nan 8.290 nan 0.000 0.521 49 A N 2.888 125.598 122.820 -0.184 0.000 2.019 49 A HA -0.069 4.251 4.320 -0.001 0.000 0.219 49 A C 1.956 179.463 177.584 -0.129 0.000 1.164 49 A CA 1.812 53.811 52.037 -0.063 0.000 0.644 49 A CB -0.651 18.435 19.000 0.142 0.000 0.805 49 A HN 1.118 nan 8.150 nan 0.000 0.449 50 Y N 0.072 120.257 120.300 -0.191 0.000 2.256 50 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 50 Y C 1.784 177.461 175.900 -0.372 0.000 1.155 50 Y CA 1.524 59.283 58.100 -0.569 0.000 1.203 50 Y CB -0.798 36.822 38.460 -1.400 0.000 0.980 50 Y HN 0.344 nan 8.280 nan 0.000 0.530 51 E N 1.435 121.057 120.200 -0.964 0.000 2.153 51 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 51 E C 1.738 178.189 176.600 -0.249 0.000 0.988 51 E CA 1.609 57.676 56.400 -0.554 0.000 0.811 51 E CB -0.220 29.099 29.700 -0.636 0.000 0.746 51 E HN 0.618 nan 8.360 nan 0.000 0.466 52 K N 0.087 120.332 120.400 -0.259 0.000 2.097 52 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 52 K C 2.005 178.508 176.600 -0.161 0.000 1.049 52 K CA 1.385 57.567 56.287 -0.176 0.000 0.933 52 K CB -0.014 32.391 32.500 -0.159 0.000 0.717 52 K HN 0.117 nan 8.250 nan 0.000 0.442 53 E N 0.952 121.019 120.200 -0.221 0.000 2.046 53 E HA -0.094 4.256 4.350 -0.001 0.000 0.190 53 E C 2.162 178.787 176.600 0.041 0.000 0.982 53 E CA 0.831 57.142 56.400 -0.148 0.000 0.800 53 E CB -0.242 29.322 29.700 -0.227 0.000 0.756 53 E HN 0.270 nan 8.360 nan 0.000 0.449 54 L N 1.061 122.368 121.223 0.141 0.000 2.012 54 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 54 L C 2.757 179.711 176.870 0.141 0.000 1.073 54 L CA 1.888 56.860 54.840 0.220 0.000 0.748 54 L CB -0.582 41.656 42.059 0.298 0.000 0.891 54 L HN 0.149 nan 8.230 nan 0.000 0.431 55 R N 0.475 121.013 120.500 0.064 0.000 2.096 55 R HA -0.202 4.138 4.340 -0.001 0.000 0.235 55 R C 2.205 178.525 176.300 0.034 0.000 1.127 55 R CA 1.446 57.571 56.100 0.042 0.000 0.968 55 R CB -0.523 29.774 30.300 -0.006 0.000 0.861 55 R HN 0.260 nan 8.270 nan 0.000 0.440 56 K N 1.005 121.414 120.400 0.014 0.000 2.057 56 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 56 K C 2.188 178.809 176.600 0.035 0.000 1.049 56 K CA 1.444 57.737 56.287 0.011 0.000 0.931 56 K CB -0.227 32.265 32.500 -0.014 0.000 0.714 56 K HN 0.294 nan 8.250 nan 0.000 0.440 57 A N 1.685 124.538 122.820 0.056 0.000 1.865 57 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 57 A C 2.138 179.759 177.584 0.062 0.000 1.191 57 A CA 1.548 53.623 52.037 0.063 0.000 0.623 57 A CB -0.519 18.541 19.000 0.100 0.000 0.826 57 A HN 0.346 nan 8.150 nan 0.000 0.444 58 R N -0.783 119.779 120.500 0.104 0.000 2.073 58 R HA -0.178 4.161 4.340 -0.001 0.000 0.234 58 R C 2.300 178.715 176.300 0.191 0.000 1.134 58 R CA 1.633 57.821 56.100 0.146 0.000 0.952 58 R CB -0.350 30.081 30.300 0.219 0.000 0.850 58 R HN 0.712 nan 8.270 nan 0.000 0.433 59 E N 1.314 121.585 120.200 0.120 0.000 2.058 59 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 59 E C 1.768 178.412 176.600 0.074 0.000 0.997 59 E CA 1.440 57.890 56.400 0.084 0.000 0.801 59 E CB -0.247 29.470 29.700 0.028 0.000 0.746 59 E HN 0.307 nan 8.360 nan 0.000 0.450 60 I N 0.525 121.122 120.570 0.045 0.000 2.226 60 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 60 I C 2.449 178.564 176.117 -0.002 0.000 1.100 60 I CA 1.140 62.453 61.300 0.022 0.000 1.374 60 I CB -0.442 37.565 38.000 0.012 0.000 1.057 60 I HN 0.274 nan 8.210 nan 0.000 0.413 61 A N 0.624 123.424 122.820 -0.034 0.000 1.883 61 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 61 A C 2.140 179.598 177.584 -0.210 0.000 1.186 61 A CA 1.654 53.605 52.037 -0.142 0.000 0.624 61 A CB -1.128 17.734 19.000 -0.230 0.000 0.822 61 A HN 0.354 nan 8.150 nan 0.000 0.444 62 F N -0.275 119.578 119.950 -0.162 0.000 2.171 62 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 62 F C 2.391 178.097 175.800 -0.155 0.000 1.090 62 F CA 1.691 59.521 58.000 -0.283 0.000 1.293 62 F CB -0.248 38.451 39.000 -0.502 0.000 1.013 62 F HN 0.299 nan 8.300 nan 0.000 0.486 63 E N 0.146 120.397 120.200 0.086 0.000 2.058 63 E HA -0.269 4.081 4.350 -0.001 0.000 0.194 63 E C 2.180 178.826 176.600 0.078 0.000 0.997 63 E CA 1.546 58.000 56.400 0.090 0.000 0.801 63 E CB -0.143 29.593 29.700 0.059 0.000 0.746 63 E HN 0.424 nan 8.360 nan 0.000 0.450 64 E N -0.025 120.193 120.200 0.029 0.000 2.077 64 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 64 E C 2.138 178.756 176.600 0.031 0.000 0.989 64 E CA 0.814 57.223 56.400 0.015 0.000 0.800 64 E CB -0.017 29.670 29.700 -0.021 0.000 0.746 64 E HN 0.172 nan 8.360 nan 0.000 0.452 65 L N 0.088 121.322 121.223 0.018 0.000 2.017 65 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 65 L C 2.251 179.233 176.870 0.186 0.000 1.073 65 L CA 2.317 57.189 54.840 0.053 0.000 0.745 65 L CB -0.707 41.326 42.059 -0.043 0.000 0.894 65 L HN 0.173 nan 8.230 nan 0.000 0.432 66 G N -1.483 107.511 108.800 0.323 0.000 2.408 66 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 66 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 66 G C 1.696 176.692 174.900 0.160 0.000 1.150 66 G CA 0.930 46.240 45.100 0.351 0.000 0.776 66 G HN 0.565 nan 8.290 nan 0.000 0.542 67 S N -0.112 115.663 115.700 0.124 0.000 2.368 67 S HA -0.151 4.319 4.470 -0.001 0.000 0.224 67 S C 2.246 176.876 174.600 0.049 0.000 1.029 67 S CA 1.739 59.981 58.200 0.071 0.000 0.988 67 S CB -0.392 62.842 63.200 0.057 0.000 0.838 67 S HN 0.452 nan 8.310 nan 0.000 0.462 68 Q N 0.712 120.542 119.800 0.049 0.000 2.077 68 Q HA -0.094 4.246 4.340 -0.001 0.000 0.206 68 Q C 2.434 178.453 176.000 0.032 0.000 0.989 68 Q CA 1.789 57.612 55.803 0.033 0.000 0.853 68 Q CB -0.594 28.161 28.738 0.029 0.000 0.907 68 Q HN 0.801 nan 8.270 nan 0.000 0.418 69 A N 0.436 123.283 122.820 0.044 0.000 1.930 69 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 69 A C 1.980 179.567 177.584 0.005 0.000 1.175 69 A CA 1.295 53.346 52.037 0.023 0.000 0.627 69 A CB -0.476 18.537 19.000 0.022 0.000 0.815 69 A HN 0.281 nan 8.150 nan 0.000 0.443 70 R N -0.623 119.885 120.500 0.013 0.000 2.091 70 R HA -0.151 4.188 4.340 -0.001 0.000 0.238 70 R C 2.316 178.618 176.300 0.002 0.000 1.136 70 R CA 1.381 57.483 56.100 0.003 0.000 0.959 70 R CB -0.336 29.974 30.300 0.016 0.000 0.856 70 R HN 0.503 nan 8.270 nan 0.000 0.437 71 A N 0.284 123.109 122.820 0.009 0.000 2.066 71 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 71 A C 1.942 179.528 177.584 0.003 0.000 1.157 71 A CA 0.848 52.889 52.037 0.007 0.000 0.670 71 A CB -0.186 18.820 19.000 0.010 0.000 0.804 71 A HN 0.254 nan 8.150 nan 0.000 0.453 72 L N -1.562 119.662 121.223 0.003 0.000 2.492 72 L HA 0.182 4.522 4.340 -0.001 0.000 0.223 72 L C 1.691 178.557 176.870 -0.006 0.000 1.132 72 L CA 0.657 55.498 54.840 0.001 0.000 0.850 72 L CB -0.079 41.982 42.059 0.004 0.000 0.966 72 L HN 0.554 nan 8.230 nan 0.000 0.454 73 G N -0.299 108.494 108.800 -0.011 0.000 2.144 73 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.218 73 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.218 73 G C 0.303 175.185 174.900 -0.030 0.000 0.988 73 G CA -0.102 44.987 45.100 -0.018 0.000 0.659 73 G HN 0.466 nan 8.290 nan 0.000 0.522 74 A N 0.157 122.956 122.820 -0.035 0.000 2.304 74 A HA 0.658 4.978 4.320 -0.001 0.000 0.271 74 A C 0.943 178.484 177.584 -0.072 0.000 1.091 74 A CA 0.727 52.730 52.037 -0.056 0.000 0.812 74 A CB 0.509 19.476 19.000 -0.054 0.000 1.056 74 A HN 0.867 nan 8.150 nan 0.000 0.489 75 D N -1.133 119.211 120.400 -0.094 0.000 2.469 75 D HA 0.478 5.118 4.640 -0.001 0.000 0.213 75 D C 0.108 176.309 176.300 -0.165 0.000 1.135 75 D CA 0.605 54.537 54.000 -0.113 0.000 0.834 75 D CB 0.506 41.250 40.800 -0.092 0.000 1.009 75 D HN 0.661 nan 8.370 nan 0.000 0.507 76 A N -0.131 122.590 122.820 -0.164 0.000 2.566 76 A HA 0.692 5.012 4.320 -0.001 0.000 0.292 76 A C -1.560 175.935 177.584 -0.147 0.000 1.112 76 A CA -0.790 51.126 52.037 -0.202 0.000 0.707 76 A CB 1.954 20.864 19.000 -0.150 0.000 1.302 76 A HN 0.075 nan 8.150 nan 0.000 0.409 77 V N 1.568 121.406 119.914 -0.127 0.000 2.443 77 V HA 0.584 4.704 4.120 -0.001 0.000 0.293 77 V C -0.001 176.142 176.094 0.082 0.000 1.021 77 V CA -0.395 61.922 62.300 0.029 0.000 0.848 77 V CB 1.062 32.990 31.823 0.175 0.000 0.998 77 V HN 1.220 nan 8.190 nan 0.000 0.424 78 V N 1.380 121.335 119.914 0.067 0.000 3.096 78 V HA 1.014 5.133 4.120 -0.001 0.000 0.319 78 V C 0.885 177.037 176.094 0.097 0.000 1.103 78 V CA -0.210 62.138 62.300 0.079 0.000 1.016 78 V CB 1.357 33.208 31.823 0.047 0.000 1.090 78 V HN 1.582 nan 8.190 nan 0.000 0.449 79 G N 1.461 110.317 108.800 0.092 0.000 2.366 79 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.299 79 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.299 79 G C -0.190 174.757 174.900 0.080 0.000 1.020 79 G CA 0.647 45.796 45.100 0.081 0.000 1.026 79 G HN 0.935 nan 8.290 nan 0.000 0.512 80 I N 0.215 120.846 120.570 0.102 0.000 2.474 80 I HA 0.244 4.414 4.170 -0.001 0.000 0.287 80 I C 0.053 176.210 176.117 0.067 0.000 1.048 80 I CA -0.215 61.145 61.300 0.099 0.000 1.383 80 I CB 0.942 39.051 38.000 0.183 0.000 1.412 80 I HN 0.042 nan 8.210 nan 0.000 0.531 81 D N 6.692 127.105 120.400 0.021 0.000 2.362 81 D HA 0.532 5.171 4.640 -0.001 0.000 0.247 81 D C -0.686 175.582 176.300 -0.053 0.000 1.050 81 D CA -0.300 53.700 54.000 0.001 0.000 0.839 81 D CB 2.182 42.976 40.800 -0.009 0.000 1.283 81 D HN 0.216 nan 8.370 nan 0.000 0.477 82 I N 2.365 122.910 120.570 -0.042 0.000 2.378 82 I HA 0.307 4.477 4.170 -0.001 0.000 0.291 82 I C -0.209 175.810 176.117 -0.163 0.000 0.992 82 I CA -0.646 60.574 61.300 -0.135 0.000 1.154 82 I CB 1.703 39.659 38.000 -0.073 0.000 1.315 82 I HN 0.006 nan 8.210 nan 0.000 0.448 83 D N 5.089 125.324 120.400 -0.275 0.000 2.671 83 D HA 0.412 5.052 4.640 -0.001 0.000 0.232 83 D C -1.350 174.732 176.300 -0.364 0.000 1.114 83 D CA -0.374 53.503 54.000 -0.205 0.000 0.858 83 D CB 2.608 43.358 40.800 -0.082 0.000 1.544 83 D HN 0.243 nan 8.370 nan 0.000 0.471 84 Y N 0.429 120.732 120.300 0.006 0.000 2.364 84 Y HA 0.423 4.972 4.550 -0.001 0.000 0.340 84 Y C 0.142 176.037 175.900 -0.009 0.000 0.975 84 Y CA -0.800 57.303 58.100 0.004 0.000 1.089 84 Y CB 1.998 40.475 38.460 0.028 0.000 1.192 84 Y HN 0.143 nan 8.280 nan 0.000 0.454 85 E N 1.130 121.396 120.200 0.111 0.000 2.234 85 E HA 0.430 4.780 4.350 -0.001 0.000 0.266 85 E C -1.179 175.428 176.600 0.011 0.000 0.877 85 E CA -0.666 55.761 56.400 0.045 0.000 0.758 85 E CB 1.428 31.130 29.700 0.004 0.000 1.170 85 E HN 0.531 nan 8.360 nan 0.000 0.415 86 T N 2.854 117.396 114.554 -0.020 0.000 2.832 86 T HA 0.477 4.827 4.350 -0.001 0.000 0.296 86 T C -0.249 174.395 174.700 -0.093 0.000 0.968 86 T CA -0.372 61.674 62.100 -0.090 0.000 1.107 86 T CB 0.411 69.210 68.868 -0.115 0.000 0.916 86 T HN 0.376 nan 8.240 nan 0.000 0.517 87 V N 0.146 119.988 119.914 -0.119 0.000 3.102 87 V HA 1.066 5.186 4.120 -0.001 0.000 0.312 87 V C 0.111 176.135 176.094 -0.116 0.000 1.135 87 V CA -0.070 62.173 62.300 -0.096 0.000 1.022 87 V CB 1.227 33.008 31.823 -0.069 0.000 1.056 87 V HN 1.348 nan 8.190 nan 0.000 0.436 88 G N 1.453 110.201 108.800 -0.087 0.000 2.592 88 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.684 88 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.684 88 G C -0.025 174.827 174.900 -0.079 0.000 1.291 88 G CA 0.221 45.272 45.100 -0.082 0.000 0.891 88 G HN 0.999 nan 8.290 nan 0.000 0.544 89 Q N -0.281 119.480 119.800 -0.065 0.000 2.224 89 Q HA -0.052 4.288 4.340 -0.001 0.000 0.203 89 Q C 1.674 177.638 176.000 -0.061 0.000 0.970 89 Q CA 1.672 57.443 55.803 -0.053 0.000 0.865 89 Q CB 0.017 28.733 28.738 -0.038 0.000 0.922 89 Q HN 0.591 nan 8.270 nan 0.000 0.445 90 N N -0.865 117.785 118.700 -0.083 0.000 2.282 90 N HA 0.181 4.921 4.740 -0.001 0.000 0.240 90 N C 0.068 175.489 175.510 -0.149 0.000 1.182 90 N CA 0.122 53.118 53.050 -0.089 0.000 0.874 90 N CB 1.318 39.764 38.487 -0.068 0.000 1.126 90 N HN 0.165 nan 8.380 nan 0.000 0.516 91 G N 0.462 109.161 108.800 -0.169 0.000 2.416 91 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.301 91 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.301 91 G C -0.032 174.576 174.900 -0.487 0.000 0.985 91 G CA 0.817 45.773 45.100 -0.240 0.000 0.934 91 G HN 0.345 nan 8.290 nan 0.000 0.513 97 S N 3.240 118.782 115.700 -0.264 0.000 2.482 97 S HA 0.869 5.339 4.470 -0.001 0.000 0.303 97 S C -0.434 174.005 174.600 -0.269 0.000 1.091 97 S CA -0.730 57.340 58.200 -0.215 0.000 1.057 97 S CB 2.182 65.292 63.200 -0.149 0.000 1.031 97 S HN 0.552 nan 8.310 nan 0.000 0.485 98 V N 2.781 122.524 119.914 -0.286 0.000 2.656 98 V HA 0.828 4.948 4.120 -0.001 0.000 0.307 98 V C -0.250 175.709 176.094 -0.225 0.000 1.051 98 V CA -0.641 61.451 62.300 -0.347 0.000 0.893 98 V CB 1.931 33.333 31.823 -0.703 0.000 0.999 98 V HN 1.003 nan 8.190 nan 0.000 0.426 99 S N 2.147 117.755 115.700 -0.154 0.000 2.588 99 S HA 1.025 5.495 4.470 -0.001 0.000 0.275 99 S C -0.365 174.219 174.600 -0.027 0.000 1.130 99 S CA -0.090 58.063 58.200 -0.079 0.000 0.855 99 S CB 2.391 65.558 63.200 -0.054 0.000 1.116 99 S HN 1.558 nan 8.310 nan 0.000 0.472 100 G N -0.034 108.773 108.800 0.011 0.000 2.490 100 G HA2 0.566 4.525 3.960 -0.001 0.000 0.308 100 G HA3 0.566 4.525 3.960 -0.001 0.000 0.308 100 G C -1.687 173.248 174.900 0.059 0.000 1.286 100 G CA -0.582 44.550 45.100 0.052 0.000 0.825 100 G HN 0.851 nan 8.290 nan 0.000 0.479 101 T N 0.888 115.489 114.554 0.078 0.000 2.815 101 T HA 0.670 5.020 4.350 -0.001 0.000 0.289 101 T C 0.312 175.050 174.700 0.063 0.000 1.000 101 T CA 0.325 62.477 62.100 0.087 0.000 0.958 101 T CB 1.227 70.179 68.868 0.139 0.000 0.944 101 T HN 1.150 nan 8.240 nan 0.000 0.442 102 A N 3.189 126.036 122.820 0.045 0.000 2.401 102 A HA 0.704 5.023 4.320 -0.001 0.000 0.259 102 A C 0.284 177.847 177.584 -0.035 0.000 1.103 102 A CA -0.437 51.603 52.037 0.006 0.000 0.789 102 A CB -0.040 18.966 19.000 0.011 0.000 1.035 102 A HN 1.057 nan 8.150 nan 0.000 0.491 103 V N -0.149 119.708 119.914 -0.095 0.000 3.012 103 V HA 0.641 4.761 4.120 -0.001 0.000 0.307 103 V C -0.777 175.223 176.094 -0.156 0.000 1.166 103 V CA -1.241 60.946 62.300 -0.188 0.000 0.974 103 V CB 1.655 33.284 31.823 -0.324 0.000 1.040 103 V HN 0.823 nan 8.190 nan 0.000 0.428 104 K N 2.224 122.528 120.400 -0.161 0.000 2.172 104 K HA 0.716 5.035 4.320 -0.001 0.000 0.276 104 K C 0.018 176.535 176.600 -0.138 0.000 1.013 104 K CA -0.143 56.070 56.287 -0.123 0.000 0.913 104 K CB 1.717 34.164 32.500 -0.089 0.000 1.055 104 K HN 1.061 nan 8.250 nan 0.000 0.461 105 T N -0.340 114.150 114.554 -0.106 0.000 2.924 105 T HA 0.503 4.853 4.350 -0.001 0.000 0.291 105 T C -0.568 174.093 174.700 -0.065 0.000 1.045 105 T CA -1.104 60.940 62.100 -0.094 0.000 1.015 105 T CB 1.797 70.612 68.868 -0.088 0.000 1.103 105 T HN 0.545 nan 8.240 nan 0.000 0.496 106 R N 0.864 121.333 120.500 -0.053 0.000 2.502 106 R HA 0.385 4.725 4.340 -0.001 0.000 0.300 106 R C -0.542 175.740 176.300 -0.030 0.000 0.984 106 R CA -0.861 55.216 56.100 -0.037 0.000 0.882 106 R CB 1.192 31.474 30.300 -0.030 0.000 1.180 106 R HN 0.535 nan 8.270 nan 0.000 0.444 107 R N 2.852 123.335 120.500 -0.027 0.000 2.522 107 R HA -0.001 4.338 4.340 -0.001 0.000 0.284 107 R C 0.181 176.472 176.300 -0.016 0.000 1.032 107 R CA 0.256 56.343 56.100 -0.022 0.000 1.049 107 R CB 0.491 30.779 30.300 -0.020 0.000 0.956 107 R HN 0.682 nan 8.270 nan 0.000 0.422 108 N N 2.751 121.443 118.700 -0.013 0.000 2.443 108 N HA -0.075 4.665 4.740 -0.001 0.000 0.184 108 N C 0.472 175.977 175.510 -0.007 0.000 1.037 108 N CA 0.942 53.987 53.050 -0.009 0.000 0.896 108 N CB 0.082 38.565 38.487 -0.006 0.000 0.959 108 N HN 0.477 nan 8.380 nan 0.000 0.442 109 I N 0.000 120.565 120.570 -0.008 0.000 2.984 109 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 109 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 109 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494