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 2h9d_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKTPEDCTGL ADIREAIDRI DLDIVQALGR RMDYVKAASR FKASEAAIPA DATA SEQUENCE PERVAAMLPE RARWAEENGL DAPFVEGLFA QIIHWYIAEQ IKYWRQTR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 0.679 121.079 120.400 0.000 0.000 2.210 2 K HA 0.722 5.050 4.320 0.013 0.000 0.236 2 K C -0.159 176.441 176.600 0.000 0.000 1.016 2 K CA -0.591 55.696 56.287 0.000 0.000 0.913 2 K CB 1.636 34.136 32.500 0.000 0.000 1.141 2 K HN 0.791 nan 8.250 nan 0.000 0.462 3 T N -1.796 112.758 114.554 0.000 0.000 2.828 3 T HA 0.120 4.478 4.350 0.013 0.000 0.290 3 T C -1.597 173.104 174.700 0.000 0.000 1.019 3 T CA -1.502 60.598 62.100 0.000 0.000 1.031 3 T CB 0.655 69.523 68.868 -0.000 0.000 1.001 3 T HN 0.319 nan 8.240 nan 0.000 0.531 4 P HA -0.098 nan 4.420 nan 0.000 0.219 4 P C 0.861 178.161 177.300 0.000 0.000 1.146 4 P CA 1.139 64.239 63.100 0.001 0.000 0.808 4 P CB 0.126 31.827 31.700 0.001 0.000 0.779 5 E N 0.047 120.247 120.200 0.000 0.000 2.152 5 E HA -0.111 4.246 4.350 0.013 0.000 0.192 5 E C 1.499 178.099 176.600 -0.000 0.000 0.983 5 E CA 1.018 57.418 56.400 -0.000 0.000 0.818 5 E CB -0.762 28.938 29.700 -0.000 0.000 0.758 5 E HN 0.254 nan 8.360 nan 0.000 0.467 6 D N -0.513 119.887 120.400 -0.000 0.000 2.355 6 D HA 0.003 4.650 4.640 0.013 0.000 0.218 6 D C -0.237 176.063 176.300 -0.000 0.000 1.004 6 D CA 0.133 54.133 54.000 -0.000 0.000 0.880 6 D CB -0.193 40.607 40.800 -0.000 0.000 0.911 6 D HN 0.120 nan 8.370 nan 0.000 0.528 7 C N 1.625 120.924 119.300 -0.000 0.000 2.633 7 C HA 0.076 4.543 4.460 0.013 0.000 0.415 7 C C 2.246 177.236 174.990 -0.001 0.000 1.393 7 C CA 0.115 59.133 59.018 -0.000 0.000 1.700 7 C CB -0.025 27.714 27.740 -0.000 0.000 2.541 7 C HN 0.414 nan 8.230 nan 0.000 0.603 8 T N 0.554 115.107 114.554 -0.001 0.000 3.067 8 T HA 0.381 4.739 4.350 0.013 0.000 0.257 8 T C 0.767 175.466 174.700 -0.001 0.000 1.105 8 T CA 0.639 62.738 62.100 -0.001 0.000 1.104 8 T CB 0.183 69.051 68.868 -0.001 0.000 0.925 8 T HN 1.034 nan 8.240 nan 0.000 0.498 9 G N -0.131 108.669 108.800 -0.001 0.000 2.489 9 G HA2 0.461 4.429 3.960 0.013 0.000 0.305 9 G HA3 0.461 4.429 3.960 0.013 0.000 0.305 9 G C -0.012 174.887 174.900 -0.002 0.000 1.311 9 G CA -0.633 44.466 45.100 -0.002 0.000 0.813 9 G HN 0.144 nan 8.290 nan 0.000 0.480 10 L N 0.558 121.780 121.223 -0.002 0.000 2.191 10 L HA -0.057 4.291 4.340 0.013 0.000 0.212 10 L C 3.197 180.066 176.870 -0.001 0.000 1.103 10 L CA 1.670 56.509 54.840 -0.002 0.000 0.769 10 L CB -0.456 41.601 42.059 -0.003 0.000 0.908 10 L HN 0.667 nan 8.230 nan 0.000 0.438 11 A N 0.010 122.829 122.820 -0.001 0.000 1.902 11 A HA -0.218 4.110 4.320 0.013 0.000 0.217 11 A C 1.955 179.539 177.584 -0.001 0.000 1.181 11 A CA 1.940 53.977 52.037 -0.001 0.000 0.623 11 A CB -0.387 18.612 19.000 -0.001 0.000 0.818 11 A HN 0.334 nan 8.150 nan 0.000 0.443 12 D N -0.069 120.331 120.400 -0.001 0.000 2.123 12 D HA -0.077 4.570 4.640 0.013 0.000 0.200 12 D C 1.966 178.266 176.300 -0.000 0.000 0.976 12 D CA 0.749 54.749 54.000 -0.000 0.000 0.831 12 D CB -0.249 40.551 40.800 -0.000 0.000 0.974 12 D HN 0.314 nan 8.370 nan 0.000 0.469 13 I N 1.094 121.664 120.570 -0.000 0.000 2.163 13 I HA -0.233 3.945 4.170 0.013 0.000 0.243 13 I C 2.253 178.370 176.117 0.000 0.000 1.085 13 I CA 1.225 62.524 61.300 -0.000 0.000 1.347 13 I CB -0.695 37.305 38.000 -0.001 0.000 1.044 13 I HN 0.017 nan 8.210 nan 0.000 0.408 14 R N 0.262 120.762 120.500 -0.000 0.000 2.189 14 R HA -0.148 4.200 4.340 0.013 0.000 0.218 14 R C 2.124 178.425 176.300 0.001 0.000 1.074 14 R CA 0.805 56.905 56.100 -0.000 0.000 0.991 14 R CB -0.193 30.107 30.300 -0.001 0.000 0.883 14 R HN 0.479 nan 8.270 nan 0.000 0.457 15 E N 0.914 121.114 120.200 0.001 0.000 2.107 15 E HA -0.144 4.214 4.350 0.013 0.000 0.191 15 E C 1.852 178.453 176.600 0.002 0.000 0.982 15 E CA 1.016 57.417 56.400 0.001 0.000 0.809 15 E CB 0.046 29.746 29.700 0.001 0.000 0.756 15 E HN 0.338 nan 8.360 nan 0.000 0.459 16 A N 1.167 123.988 122.820 0.002 0.000 1.897 16 A HA -0.096 4.232 4.320 0.013 0.000 0.215 16 A C 2.154 179.740 177.584 0.004 0.000 1.181 16 A CA 1.006 53.045 52.037 0.003 0.000 0.620 16 A CB -0.526 18.475 19.000 0.002 0.000 0.821 16 A HN 0.309 nan 8.150 nan 0.000 0.443 17 I N -0.052 120.521 120.570 0.004 0.000 2.286 17 I HA -0.226 3.952 4.170 0.013 0.000 0.248 17 I C 1.748 177.868 176.117 0.005 0.000 1.115 17 I CA 1.377 62.680 61.300 0.005 0.000 1.392 17 I CB -0.454 37.548 38.000 0.004 0.000 1.065 17 I HN 0.249 nan 8.210 nan 0.000 0.418 18 D N 0.534 120.936 120.400 0.003 0.000 2.117 18 D HA -0.201 4.446 4.640 0.013 0.000 0.197 18 D C 2.199 178.502 176.300 0.004 0.000 0.987 18 D CA 1.077 55.078 54.000 0.003 0.000 0.829 18 D CB -0.230 40.571 40.800 0.002 0.000 0.961 18 D HN 0.104 nan 8.370 nan 0.000 0.460 19 R N 0.821 121.323 120.500 0.004 0.000 2.081 19 R HA 0.008 4.355 4.340 0.013 0.000 0.235 19 R C 2.235 178.539 176.300 0.006 0.000 1.131 19 R CA 0.873 56.975 56.100 0.005 0.000 0.960 19 R CB -0.712 29.591 30.300 0.004 0.000 0.856 19 R HN 0.189 nan 8.270 nan 0.000 0.436 20 I N 0.509 121.083 120.570 0.007 0.000 2.252 20 I HA -0.249 3.928 4.170 0.013 0.000 0.245 20 I C 1.374 177.497 176.117 0.010 0.000 1.102 20 I CA 1.541 62.846 61.300 0.009 0.000 1.385 20 I CB -0.358 37.649 38.000 0.011 0.000 1.064 20 I HN 0.184 nan 8.210 nan 0.000 0.414 21 D N 0.631 121.036 120.400 0.008 0.000 2.144 21 D HA -0.165 4.483 4.640 0.013 0.000 0.199 21 D C 1.975 178.278 176.300 0.005 0.000 0.984 21 D CA 1.030 55.033 54.000 0.006 0.000 0.834 21 D CB -0.251 40.551 40.800 0.003 0.000 0.955 21 D HN 0.165 nan 8.370 nan 0.000 0.465 22 L N 1.099 122.325 121.223 0.006 0.000 2.056 22 L HA -0.114 4.234 4.340 0.013 0.000 0.207 22 L C 1.349 178.225 176.870 0.011 0.000 1.078 22 L CA 1.771 56.615 54.840 0.007 0.000 0.749 22 L CB -0.509 41.554 42.059 0.007 0.000 0.901 22 L HN -0.174 nan 8.230 nan 0.000 0.433 23 D N -0.195 120.212 120.400 0.012 0.000 2.123 23 D HA -0.201 4.447 4.640 0.013 0.000 0.196 23 D C 2.336 178.647 176.300 0.020 0.000 0.992 23 D CA 1.852 55.862 54.000 0.015 0.000 0.833 23 D CB -0.104 40.703 40.800 0.012 0.000 0.954 23 D HN 0.434 nan 8.370 nan 0.000 0.455 24 I N 0.406 120.986 120.570 0.016 0.000 2.179 24 I HA -0.227 3.951 4.170 0.013 0.000 0.242 24 I C 2.443 178.571 176.117 0.018 0.000 1.088 24 I CA 0.611 61.920 61.300 0.016 0.000 1.357 24 I CB -0.161 37.843 38.000 0.006 0.000 1.051 24 I HN -0.109 nan 8.210 nan 0.000 0.409 25 V N 0.490 120.412 119.914 0.013 0.000 2.343 25 V HA -0.297 3.831 4.120 0.013 0.000 0.247 25 V C 2.395 178.510 176.094 0.034 0.000 1.051 25 V CA 1.817 64.126 62.300 0.016 0.000 1.036 25 V CB -0.718 31.108 31.823 0.005 0.000 0.654 25 V HN 0.487 nan 8.190 nan 0.000 0.451 26 Q N -0.320 119.500 119.800 0.033 0.000 2.167 26 Q HA -0.126 4.222 4.340 0.013 0.000 0.202 26 Q C 2.385 178.422 176.000 0.062 0.000 0.970 26 Q CA 1.569 57.397 55.803 0.042 0.000 0.855 26 Q CB -0.344 28.413 28.738 0.033 0.000 0.911 26 Q HN 0.689 nan 8.270 nan 0.000 0.438 27 A N 0.898 123.754 122.820 0.060 0.000 1.897 27 A HA -0.111 4.216 4.320 0.013 0.000 0.215 27 A C 2.051 179.700 177.584 0.109 0.000 1.181 27 A CA 0.859 52.942 52.037 0.077 0.000 0.620 27 A CB -0.565 18.468 19.000 0.055 0.000 0.821 27 A HN 0.266 nan 8.150 nan 0.000 0.443 28 L N -0.491 120.793 121.223 0.102 0.000 2.131 28 L HA -0.133 4.215 4.340 0.013 0.000 0.210 28 L C 2.774 179.785 176.870 0.235 0.000 1.092 28 L CA 0.976 55.916 54.840 0.167 0.000 0.759 28 L CB -0.669 41.471 42.059 0.135 0.000 0.903 28 L HN 0.499 nan 8.230 nan 0.000 0.435 29 G N -0.294 108.593 108.800 0.145 0.000 2.421 29 G HA2 -0.228 3.740 3.960 0.013 0.000 0.216 29 G HA3 -0.228 3.740 3.960 0.013 0.000 0.216 29 G C 1.755 176.735 174.900 0.133 0.000 1.171 29 G CA 0.393 45.563 45.100 0.116 0.000 0.775 29 G HN 0.268 nan 8.290 nan 0.000 0.543 30 R N -0.272 120.316 120.500 0.147 0.000 2.115 30 R HA 0.060 4.408 4.340 0.013 0.000 0.230 30 R C 2.618 179.105 176.300 0.312 0.000 1.111 30 R CA 0.823 57.030 56.100 0.178 0.000 0.976 30 R CB -0.250 30.172 30.300 0.204 0.000 0.870 30 R HN 0.269 nan 8.270 nan 0.000 0.445 31 R N 0.566 121.259 120.500 0.322 0.000 2.105 31 R HA -0.160 4.187 4.340 0.013 0.000 0.239 31 R C 2.091 178.670 176.300 0.464 0.000 1.135 31 R CA 1.518 57.838 56.100 0.367 0.000 0.967 31 R CB -0.092 30.337 30.300 0.216 0.000 0.861 31 R HN 0.058 nan 8.270 nan 0.000 0.442 32 M N 1.122 120.994 119.600 0.453 0.000 2.175 32 M HA -0.094 4.393 4.480 0.013 0.000 0.264 32 M C 0.969 177.316 176.300 0.078 0.000 1.063 32 M CA 1.680 57.131 55.300 0.252 0.000 1.119 32 M CB -0.094 32.508 32.600 0.003 0.000 1.377 32 M HN 0.054 nan 8.290 nan 0.000 0.415 33 D N -1.101 119.327 120.400 0.046 0.000 2.178 33 D HA -0.160 4.487 4.640 0.013 0.000 0.202 33 D C 1.821 178.050 176.300 -0.119 0.000 0.974 33 D CA 1.433 55.374 54.000 -0.099 0.000 0.841 33 D CB -0.371 40.332 40.800 -0.161 0.000 0.953 33 D HN 0.463 nan 8.370 nan 0.000 0.478 34 Y N 0.593 120.928 120.300 0.058 0.000 2.220 34 Y HA -0.114 4.443 4.550 0.012 0.000 0.291 34 Y C 2.560 178.509 175.900 0.082 0.000 1.129 34 Y CA 0.368 58.513 58.100 0.075 0.000 1.161 34 Y CB -0.363 38.150 38.460 0.088 0.000 0.997 34 Y HN -0.199 nan 8.280 nan 0.000 0.522 35 V N 0.342 120.411 119.914 0.258 0.000 2.392 35 V HA -0.324 3.804 4.120 0.013 0.000 0.249 35 V C 2.041 178.174 176.094 0.065 0.000 1.059 35 V CA 1.935 64.353 62.300 0.196 0.000 1.051 35 V CB -0.475 31.515 31.823 0.279 0.000 0.658 35 V HN 0.380 nan 8.190 nan 0.000 0.455 36 K N 0.109 120.451 120.400 -0.096 0.000 2.031 36 K HA -0.043 4.285 4.320 0.013 0.000 0.205 36 K C 2.333 178.855 176.600 -0.131 0.000 1.049 36 K CA 1.307 57.374 56.287 -0.368 0.000 0.939 36 K CB -0.440 31.568 32.500 -0.820 0.000 0.717 36 K HN 0.443 nan 8.250 nan 0.000 0.438 37 A N 1.574 124.360 122.820 -0.057 0.000 1.986 37 A HA -0.174 4.154 4.320 0.013 0.000 0.220 37 A C 2.303 179.930 177.584 0.071 0.000 1.171 37 A CA 1.940 53.982 52.037 0.009 0.000 0.640 37 A CB -0.658 18.360 19.000 0.029 0.000 0.811 37 A HN 0.358 nan 8.150 nan 0.000 0.451 38 A N 0.296 123.224 122.820 0.180 0.000 2.067 38 A HA -0.004 4.323 4.320 0.013 0.000 0.219 38 A C 2.382 180.105 177.584 0.232 0.000 1.158 38 A CA 1.822 54.049 52.037 0.316 0.000 0.661 38 A CB -0.892 18.282 19.000 0.290 0.000 0.801 38 A HN 1.029 nan 8.150 nan 0.000 0.452 39 S N 1.182 116.995 115.700 0.189 0.000 2.402 39 S HA -0.275 4.203 4.470 0.013 0.000 0.233 39 S C 1.832 176.555 174.600 0.205 0.000 1.030 39 S CA 1.338 59.717 58.200 0.298 0.000 1.003 39 S CB -0.621 62.832 63.200 0.422 0.000 0.813 39 S HN 0.811 nan 8.310 nan 0.000 0.477 40 R N 0.139 120.590 120.500 -0.080 0.000 2.323 40 R HA 0.175 4.522 4.340 0.013 0.000 0.198 40 R C 0.465 176.562 176.300 -0.338 0.000 0.988 40 R CA 0.613 56.558 56.100 -0.259 0.000 1.041 40 R CB -0.608 29.437 30.300 -0.426 0.000 0.926 40 R HN 0.543 nan 8.270 nan 0.000 0.476 41 F N 0.458 120.499 119.950 0.150 0.000 2.688 41 F HA 0.374 4.908 4.527 0.012 0.000 0.310 41 F C 0.125 176.000 175.800 0.123 0.000 1.098 41 F CA -0.821 57.248 58.000 0.116 0.000 1.228 41 F CB 0.729 39.784 39.000 0.091 0.000 1.042 41 F HN -0.227 nan 8.300 nan 0.000 0.557 42 K N 1.182 121.757 120.400 0.292 0.000 2.240 42 K HA 0.496 4.823 4.320 0.013 0.000 0.271 42 K C 0.777 177.520 176.600 0.239 0.000 1.018 42 K CA -0.039 56.377 56.287 0.215 0.000 0.874 42 K CB 1.624 34.217 32.500 0.154 0.000 1.098 42 K HN 0.081 nan 8.250 nan 0.000 0.458 43 A N 3.137 126.041 122.820 0.140 0.000 1.842 43 A HA -0.182 4.146 4.320 0.013 0.000 0.217 43 A C 1.241 178.924 177.584 0.166 0.000 1.206 43 A CA 2.317 54.437 52.037 0.139 0.000 0.630 43 A CB -0.295 18.746 19.000 0.068 0.000 0.839 43 A HN 0.781 nan 8.150 nan 0.000 0.447 44 S N -2.858 112.799 115.700 -0.072 0.000 2.874 44 S HA 0.470 4.948 4.470 0.013 0.000 0.318 44 S C 0.457 174.447 174.600 -1.018 0.000 1.109 44 S CA 0.237 58.222 58.200 -0.359 0.000 0.878 44 S CB 1.202 64.279 63.200 -0.205 0.000 1.307 44 S HN 0.386 nan 8.310 nan 0.000 0.592 45 E N -0.447 119.036 120.200 -1.194 0.000 2.478 45 E HA 0.254 4.612 4.350 0.013 0.000 0.194 45 E C 1.526 177.848 176.600 -0.464 0.000 1.045 45 E CA 0.497 56.282 56.400 -1.024 0.000 0.868 45 E CB -0.249 28.983 29.700 -0.781 0.000 0.885 45 E HN 0.698 nan 8.360 nan 0.000 0.505 46 A N 0.230 122.848 122.820 -0.337 0.000 2.132 46 A HA 0.281 4.608 4.320 0.013 0.000 0.213 46 A C 1.972 179.465 177.584 -0.151 0.000 1.154 46 A CA 0.812 52.736 52.037 -0.189 0.000 0.753 46 A CB 0.099 19.020 19.000 -0.131 0.000 0.826 46 A HN 0.285 nan 8.150 nan 0.000 0.469 47 A N -0.679 122.034 122.820 -0.178 0.000 2.303 47 A HA 0.369 4.697 4.320 0.013 0.000 0.217 47 A C 1.705 179.228 177.584 -0.102 0.000 1.205 47 A CA 0.038 52.008 52.037 -0.111 0.000 0.875 47 A CB -0.341 18.611 19.000 -0.081 0.000 0.910 47 A HN 0.375 nan 8.150 nan 0.000 0.501 48 I N 1.222 121.697 120.570 -0.157 0.000 2.087 48 I HA -0.119 4.059 4.170 0.013 0.000 0.240 48 I C -1.107 174.981 176.117 -0.048 0.000 1.054 48 I CA 1.148 62.387 61.300 -0.102 0.000 1.311 48 I CB -0.841 37.079 38.000 -0.134 0.000 1.024 48 I HN 0.223 nan 8.210 nan 0.000 0.402 49 P HA 0.103 nan 4.420 nan 0.000 0.275 49 P C -1.059 176.222 177.300 -0.031 0.000 1.276 49 P CA 0.234 63.313 63.100 -0.035 0.000 0.782 49 P CB 0.797 32.480 31.700 -0.027 0.000 0.851 50 A N 6.469 129.273 122.820 -0.026 0.000 2.621 50 A HA 0.426 4.754 4.320 0.013 0.000 0.329 50 A C -1.361 176.208 177.584 -0.025 0.000 1.458 50 A CA -1.643 50.381 52.037 -0.022 0.000 1.052 50 A CB -0.043 18.948 19.000 -0.015 0.000 1.142 50 A HN 0.278 nan 8.150 nan 0.000 0.523 51 P HA -0.236 nan 4.420 nan 0.000 0.217 51 P C 0.832 178.121 177.300 -0.018 0.000 1.151 51 P CA 1.715 64.807 63.100 -0.013 0.000 0.849 51 P CB 0.307 32.004 31.700 -0.006 0.000 0.787 52 E N -1.054 119.133 120.200 -0.021 0.000 2.107 52 E HA -0.107 4.251 4.350 0.013 0.000 0.191 52 E C 2.085 178.664 176.600 -0.035 0.000 0.982 52 E CA 0.719 57.103 56.400 -0.026 0.000 0.809 52 E CB -0.791 28.895 29.700 -0.023 0.000 0.756 52 E HN 0.150 nan 8.360 nan 0.000 0.459 53 R N 0.820 121.299 120.500 -0.035 0.000 2.092 53 R HA -0.051 4.296 4.340 0.013 0.000 0.231 53 R C 2.006 178.270 176.300 -0.059 0.000 1.119 53 R CA 1.139 57.213 56.100 -0.044 0.000 0.970 53 R CB -0.150 30.130 30.300 -0.033 0.000 0.864 53 R HN 0.174 nan 8.270 nan 0.000 0.440 54 V N 0.820 120.699 119.914 -0.058 0.000 2.358 54 V HA -0.184 3.944 4.120 0.013 0.000 0.246 54 V C 2.520 178.582 176.094 -0.053 0.000 1.047 54 V CA 1.783 64.042 62.300 -0.069 0.000 1.035 54 V CB -0.799 30.976 31.823 -0.081 0.000 0.658 54 V HN 0.391 nan 8.190 nan 0.000 0.452 55 A N 0.022 122.818 122.820 -0.040 0.000 1.972 55 A HA -0.053 4.274 4.320 0.013 0.000 0.219 55 A C 2.329 179.874 177.584 -0.065 0.000 1.169 55 A CA 2.053 54.067 52.037 -0.038 0.000 0.635 55 A CB -0.552 18.431 19.000 -0.028 0.000 0.810 55 A HN 0.575 nan 8.150 nan 0.000 0.446 56 A N -1.080 121.694 122.820 -0.077 0.000 2.030 56 A HA 0.178 4.506 4.320 0.013 0.000 0.215 56 A C 2.149 179.639 177.584 -0.155 0.000 1.164 56 A CA 1.153 53.128 52.037 -0.103 0.000 0.697 56 A CB -0.382 18.566 19.000 -0.086 0.000 0.827 56 A HN 0.488 nan 8.150 nan 0.000 0.457 57 M N -0.393 119.115 119.600 -0.153 0.000 2.099 57 M HA -0.055 4.433 4.480 0.013 0.000 0.262 57 M C 2.041 178.168 176.300 -0.289 0.000 1.067 57 M CA 1.301 56.468 55.300 -0.221 0.000 1.124 57 M CB -0.527 31.977 32.600 -0.159 0.000 1.353 57 M HN 0.353 nan 8.290 nan 0.000 0.410 58 L N 0.265 121.377 121.223 -0.186 0.000 1.970 58 L HA -0.175 4.173 4.340 0.013 0.000 0.212 58 L C -0.355 176.384 176.870 -0.218 0.000 1.071 58 L CA 1.551 56.292 54.840 -0.165 0.000 0.751 58 L CB -2.321 39.701 42.059 -0.062 0.000 0.889 58 L HN 0.187 nan 8.230 nan 0.000 0.432 59 P HA -0.203 nan 4.420 nan 0.000 0.222 59 P C 1.251 178.366 177.300 -0.308 0.000 1.147 59 P CA 1.510 64.494 63.100 -0.192 0.000 0.790 59 P CB 0.081 31.696 31.700 -0.141 0.000 0.780 60 E N 0.390 120.320 120.200 -0.451 0.000 2.046 60 E HA -0.142 4.215 4.350 0.013 0.000 0.190 60 E C 2.231 178.140 176.600 -1.152 0.000 0.982 60 E CA 0.775 56.721 56.400 -0.757 0.000 0.800 60 E CB -0.077 29.135 29.700 -0.814 0.000 0.756 60 E HN 0.056 nan 8.360 nan 0.000 0.449 61 R N 0.025 119.949 120.500 -0.961 0.000 2.115 61 R HA -0.028 4.319 4.340 0.013 0.000 0.230 61 R C 2.248 178.364 176.300 -0.306 0.000 1.111 61 R CA 1.034 56.683 56.100 -0.752 0.000 0.976 61 R CB -0.195 29.627 30.300 -0.797 0.000 0.870 61 R HN 0.164 nan 8.270 nan 0.000 0.445 62 A N 1.002 123.670 122.820 -0.253 0.000 1.902 62 A HA -0.162 4.166 4.320 0.013 0.000 0.217 62 A C 1.994 179.536 177.584 -0.070 0.000 1.181 62 A CA 1.222 53.200 52.037 -0.099 0.000 0.623 62 A CB -0.303 18.644 19.000 -0.088 0.000 0.818 62 A HN 0.194 nan 8.150 nan 0.000 0.443 63 R N -1.533 118.872 120.500 -0.157 0.000 2.092 63 R HA -0.154 4.193 4.340 0.013 0.000 0.231 63 R C 2.011 178.363 176.300 0.087 0.000 1.119 63 R CA 1.406 57.466 56.100 -0.067 0.000 0.970 63 R CB -0.294 29.931 30.300 -0.125 0.000 0.864 63 R HN 0.736 nan 8.270 nan 0.000 0.440 64 W N 0.576 121.842 121.300 -0.056 0.000 2.358 64 W HA -0.024 4.643 4.660 0.012 0.000 0.303 64 W C 2.392 178.904 176.519 -0.011 0.000 1.208 64 W CA 0.661 57.977 57.345 -0.049 0.000 1.274 64 W CB -1.063 28.342 29.460 -0.092 0.000 1.138 64 W HN 0.173 nan 8.180 nan 0.000 0.515 65 A N 0.566 123.523 122.820 0.230 0.000 1.908 65 A HA -0.234 4.093 4.320 0.013 0.000 0.218 65 A C 1.921 179.583 177.584 0.130 0.000 1.181 65 A CA 1.951 54.093 52.037 0.176 0.000 0.627 65 A CB -0.828 18.270 19.000 0.163 0.000 0.818 65 A HN 0.391 nan 8.150 nan 0.000 0.445 66 E N -0.268 119.995 120.200 0.105 0.000 2.077 66 E HA -0.216 4.142 4.350 0.013 0.000 0.193 66 E C 1.933 178.578 176.600 0.075 0.000 0.989 66 E CA 1.343 57.790 56.400 0.077 0.000 0.800 66 E CB -0.248 29.485 29.700 0.056 0.000 0.746 66 E HN 0.736 nan 8.360 nan 0.000 0.452 67 E N 0.560 120.816 120.200 0.093 0.000 2.204 67 E HA -0.089 4.269 4.350 0.013 0.000 0.195 67 E C 1.208 177.845 176.600 0.060 0.000 0.990 67 E CA 0.484 56.929 56.400 0.076 0.000 0.821 67 E CB 0.036 29.792 29.700 0.094 0.000 0.750 67 E HN 0.190 nan 8.360 nan 0.000 0.477 68 N N -0.128 118.617 118.700 0.075 0.000 2.276 68 N HA 0.036 4.784 4.740 0.013 0.000 0.212 68 N C 0.363 175.910 175.510 0.060 0.000 1.127 68 N CA 0.570 53.656 53.050 0.061 0.000 0.834 68 N CB 1.366 39.894 38.487 0.069 0.000 1.014 68 N HN 0.166 nan 8.380 nan 0.000 0.491 69 G N 1.246 110.081 108.800 0.058 0.000 2.221 69 G HA2 -0.264 3.704 3.960 0.013 0.000 0.265 69 G HA3 -0.264 3.704 3.960 0.013 0.000 0.265 69 G C -0.202 174.734 174.900 0.061 0.000 1.041 69 G CA 0.260 45.391 45.100 0.050 0.000 0.807 69 G HN 0.271 nan 8.290 nan 0.000 0.502 70 L N -0.771 120.504 121.223 0.086 0.000 2.354 70 L HA 0.499 4.846 4.340 0.013 0.000 0.269 70 L C 0.235 177.177 176.870 0.121 0.000 1.005 70 L CA -1.238 53.669 54.840 0.112 0.000 0.819 70 L CB 1.701 43.856 42.059 0.160 0.000 1.311 70 L HN 0.152 nan 8.230 nan 0.000 0.423 71 D N 1.000 121.479 120.400 0.131 0.000 2.434 71 D HA 0.175 4.823 4.640 0.013 0.000 0.252 71 D C 0.878 177.280 176.300 0.171 0.000 1.185 71 D CA 0.484 54.563 54.000 0.133 0.000 0.886 71 D CB 1.592 42.469 40.800 0.129 0.000 1.148 71 D HN 0.605 nan 8.370 nan 0.000 0.483 72 A N 5.468 128.357 122.820 0.115 0.000 1.883 72 A HA -0.070 4.258 4.320 0.013 0.000 0.217 72 A C -0.388 177.253 177.584 0.096 0.000 1.186 72 A CA 0.998 53.091 52.037 0.094 0.000 0.624 72 A CB -1.324 17.706 19.000 0.050 0.000 0.822 72 A HN 0.613 nan 8.150 nan 0.000 0.444 73 P HA -0.147 nan 4.420 nan 0.000 0.216 73 P C 1.403 178.774 177.300 0.118 0.000 1.150 73 P CA 1.027 64.181 63.100 0.090 0.000 0.837 73 P CB -0.113 31.639 31.700 0.086 0.000 0.786 74 F N 0.185 120.162 119.950 0.044 0.000 2.113 74 F HA -0.159 4.371 4.527 0.005 0.000 0.297 74 F C 1.924 177.766 175.800 0.070 0.000 1.103 74 F CA 1.369 59.397 58.000 0.046 0.000 1.248 74 F CB -0.927 38.096 39.000 0.037 0.000 0.999 74 F HN -0.313 nan 8.300 nan 0.000 0.475 75 V N 0.484 120.381 119.914 -0.028 0.000 2.427 75 V HA -0.277 3.851 4.120 0.013 0.000 0.248 75 V C 2.356 178.488 176.094 0.064 0.000 1.051 75 V CA 2.107 64.390 62.300 -0.029 0.000 1.048 75 V CB -0.792 31.152 31.823 0.202 0.000 0.666 75 V HN 0.436 nan 8.190 nan 0.000 0.456 76 E N 0.528 120.760 120.200 0.053 0.000 2.110 76 E HA -0.171 4.186 4.350 0.013 0.000 0.193 76 E C 2.254 178.873 176.600 0.031 0.000 0.988 76 E CA 1.370 57.807 56.400 0.062 0.000 0.804 76 E CB -0.418 29.294 29.700 0.021 0.000 0.745 76 E HN 0.573 nan 8.360 nan 0.000 0.458 77 G N 0.870 109.630 108.800 -0.067 0.000 2.408 77 G HA2 -0.204 3.763 3.960 0.013 0.000 0.217 77 G HA3 -0.204 3.763 3.960 0.013 0.000 0.217 77 G C 1.544 176.344 174.900 -0.166 0.000 1.150 77 G CA 0.472 45.512 45.100 -0.099 0.000 0.776 77 G HN 0.199 nan 8.290 nan 0.000 0.542 78 L N -0.825 120.196 121.223 -0.336 0.000 2.046 78 L HA -0.014 4.333 4.340 0.013 0.000 0.208 78 L C 2.649 179.318 176.870 -0.334 0.000 1.077 78 L CA 1.001 55.598 54.840 -0.406 0.000 0.747 78 L CB -0.370 41.349 42.059 -0.566 0.000 0.896 78 L HN 0.169 nan 8.230 nan 0.000 0.432 79 F N -0.498 119.388 119.950 -0.107 0.000 2.367 79 F HA -0.068 4.467 4.527 0.015 0.000 0.298 79 F C 2.496 178.296 175.800 -0.000 0.000 1.094 79 F CA 0.808 58.773 58.000 -0.057 0.000 1.409 79 F CB -0.449 38.515 39.000 -0.060 0.000 1.064 79 F HN -0.003 nan 8.300 nan 0.000 0.528 80 A N -0.318 122.599 122.820 0.161 0.000 1.902 80 A HA -0.254 4.074 4.320 0.013 0.000 0.217 80 A C 2.166 179.926 177.584 0.293 0.000 1.181 80 A CA 1.757 53.938 52.037 0.239 0.000 0.623 80 A CB -0.832 18.256 19.000 0.147 0.000 0.818 80 A HN 0.448 nan 8.150 nan 0.000 0.443 81 Q N -0.252 119.619 119.800 0.118 0.000 2.020 81 Q HA -0.165 4.183 4.340 0.013 0.000 0.202 81 Q C 2.004 178.112 176.000 0.179 0.000 0.982 81 Q CA 1.923 57.792 55.803 0.109 0.000 0.838 81 Q CB -0.265 28.466 28.738 -0.012 0.000 0.899 81 Q HN 0.685 nan 8.270 nan 0.000 0.423 82 I N 0.495 121.099 120.570 0.056 0.000 2.113 82 I HA -0.319 3.859 4.170 0.013 0.000 0.238 82 I C 2.390 178.602 176.117 0.158 0.000 1.070 82 I CA 1.171 62.503 61.300 0.053 0.000 1.332 82 I CB -0.302 37.559 38.000 -0.232 0.000 1.044 82 I HN 0.302 nan 8.210 nan 0.000 0.402 83 I N 0.113 120.742 120.570 0.098 0.000 2.151 83 I HA -0.353 3.824 4.170 0.013 0.000 0.243 83 I C 2.517 178.672 176.117 0.064 0.000 1.080 83 I CA 1.787 63.112 61.300 0.042 0.000 1.339 83 I CB -0.621 37.355 38.000 -0.039 0.000 1.039 83 I HN 0.286 nan 8.210 nan 0.000 0.409 84 H N -0.958 118.217 119.070 0.175 0.000 2.423 84 H HA -0.208 4.359 4.556 0.019 0.000 0.297 84 H C 1.833 177.283 175.328 0.202 0.000 1.075 84 H CA 1.767 57.908 56.048 0.155 0.000 1.342 84 H CB -0.202 29.629 29.762 0.116 0.000 1.395 84 H HN 0.473 nan 8.280 nan 0.000 0.530 85 W N 0.904 122.357 121.300 0.255 0.000 2.358 85 W HA -0.246 4.417 4.660 0.006 0.000 0.303 85 W C 0.962 177.602 176.519 0.202 0.000 1.208 85 W CA 1.426 58.897 57.345 0.209 0.000 1.274 85 W CB -0.719 28.872 29.460 0.219 0.000 1.138 85 W HN 0.278 nan 8.180 nan 0.000 0.515 86 Y N 0.297 120.738 120.300 0.234 0.000 2.293 86 Y HA -0.204 4.352 4.550 0.010 0.000 0.291 86 Y C 2.680 178.594 175.900 0.023 0.000 1.137 86 Y CA 1.374 59.554 58.100 0.134 0.000 1.202 86 Y CB -0.538 38.018 38.460 0.160 0.000 0.990 86 Y HN -0.191 nan 8.280 nan 0.000 0.537 87 I N -0.476 120.190 120.570 0.159 0.000 2.179 87 I HA -0.336 3.842 4.170 0.013 0.000 0.242 87 I C 2.598 178.717 176.117 0.003 0.000 1.088 87 I CA 1.178 62.512 61.300 0.057 0.000 1.357 87 I CB -0.498 37.504 38.000 0.002 0.000 1.051 87 I HN 0.197 nan 8.210 nan 0.000 0.409 88 A N 0.191 122.981 122.820 -0.050 0.000 1.933 88 A HA -0.254 4.074 4.320 0.013 0.000 0.218 88 A C 2.180 179.661 177.584 -0.172 0.000 1.175 88 A CA 1.934 53.892 52.037 -0.131 0.000 0.628 88 A CB -0.490 18.375 19.000 -0.227 0.000 0.814 88 A HN 0.394 nan 8.150 nan 0.000 0.444 89 E N -0.104 119.951 120.200 -0.242 0.000 2.150 89 E HA -0.198 4.160 4.350 0.013 0.000 0.193 89 E C 2.092 178.683 176.600 -0.014 0.000 0.985 89 E CA 1.584 57.866 56.400 -0.197 0.000 0.814 89 E CB -0.341 29.195 29.700 -0.274 0.000 0.752 89 E HN 0.706 nan 8.360 nan 0.000 0.466 90 Q N -0.174 119.640 119.800 0.025 0.000 2.084 90 Q HA -0.127 4.221 4.340 0.013 0.000 0.202 90 Q C 2.205 178.321 176.000 0.194 0.000 0.978 90 Q CA 1.652 57.529 55.803 0.124 0.000 0.844 90 Q CB -0.126 28.680 28.738 0.113 0.000 0.898 90 Q HN 0.400 nan 8.270 nan 0.000 0.426 91 I N 0.520 121.149 120.570 0.097 0.000 2.226 91 I HA -0.305 3.872 4.170 0.013 0.000 0.245 91 I C 2.220 178.427 176.117 0.151 0.000 1.100 91 I CA 1.297 62.652 61.300 0.093 0.000 1.374 91 I CB -0.164 37.837 38.000 0.001 0.000 1.057 91 I HN 0.157 nan 8.210 nan 0.000 0.413 92 K N -0.110 120.344 120.400 0.091 0.000 2.057 92 K HA -0.221 4.107 4.320 0.013 0.000 0.206 92 K C 2.198 178.879 176.600 0.134 0.000 1.050 92 K CA 1.611 57.945 56.287 0.078 0.000 0.935 92 K CB -0.379 32.126 32.500 0.009 0.000 0.715 92 K HN 0.245 nan 8.250 nan 0.000 0.439 93 Y N -0.009 120.318 120.300 0.046 0.000 2.145 93 Y HA -0.291 4.266 4.550 0.012 0.000 0.286 93 Y C 2.215 178.161 175.900 0.075 0.000 1.145 93 Y CA 1.546 59.670 58.100 0.040 0.000 1.148 93 Y CB -0.261 38.219 38.460 0.033 0.000 0.981 93 Y HN 0.187 nan 8.280 nan 0.000 0.507 94 W N 1.442 122.793 121.300 0.085 0.000 2.318 94 W HA -0.267 4.401 4.660 0.013 0.000 0.313 94 W C 2.770 179.238 176.519 -0.086 0.000 1.221 94 W CA 2.688 60.033 57.345 -0.000 0.000 1.266 94 W CB -0.357 29.127 29.460 0.039 0.000 1.150 94 W HN -0.038 nan 8.180 nan 0.000 0.496 95 R N 0.007 120.677 120.500 0.283 0.000 2.075 95 R HA -0.183 4.164 4.340 0.013 0.000 0.232 95 R C 2.230 178.475 176.300 -0.092 0.000 1.126 95 R CA 1.938 58.118 56.100 0.134 0.000 0.963 95 R CB -0.501 29.901 30.300 0.171 0.000 0.858 95 R HN 0.341 nan 8.270 nan 0.000 0.435 96 Q N -0.751 118.974 119.800 -0.125 0.000 2.124 96 Q HA -0.118 4.229 4.340 0.013 0.000 0.202 96 Q C 1.679 177.498 176.000 -0.301 0.000 0.977 96 Q CA 2.064 57.755 55.803 -0.187 0.000 0.850 96 Q CB 0.062 28.696 28.738 -0.174 0.000 0.901 96 Q HN 0.453 nan 8.270 nan 0.000 0.429 97 T N -2.929 111.345 114.554 -0.465 0.000 3.069 97 T HA 0.306 4.664 4.350 0.013 0.000 0.252 97 T C 0.440 174.854 174.700 -0.478 0.000 1.053 97 T CA -0.224 61.578 62.100 -0.498 0.000 0.964 97 T CB 0.434 68.881 68.868 -0.702 0.000 1.005 97 T HN -0.065 nan 8.240 nan 0.000 0.532 98 R N 0.000 120.171 120.500 -0.549 0.000 2.786 98 R HA 0.000 4.348 4.340 0.013 0.000 0.208 98 R CA 0.000 55.699 56.100 -0.669 0.000 0.921 98 R CB 0.000 29.523 30.300 -1.295 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535