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 2pyq_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXGKRDDLIA QYADDLRNKC GXEPDXALLE KVTKGCGPAI YNRDASTVAG DATA SEQUENCE SDTAELETIK KNFLXKKLGL ADSESLXGGI QSVIETYGRS ERNKYRAVVY DATA SEQUENCE YXLTKHFGKE SVYG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.892 174.900 -0.013 0.000 0.946 0 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 3 K N 0.086 120.410 120.400 -0.127 0.000 2.097 3 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 3 K C 2.442 178.877 176.600 -0.276 0.000 1.049 3 K CA 1.742 57.867 56.287 -0.270 0.000 0.933 3 K CB -0.080 32.053 32.500 -0.613 0.000 0.717 3 K HN 0.386 nan 8.250 nan 0.000 0.442 4 R N 1.220 121.590 120.500 -0.218 0.000 2.080 4 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 4 R C 1.934 178.115 176.300 -0.200 0.000 1.137 4 R CA 2.224 58.210 56.100 -0.190 0.000 0.943 4 R CB -0.940 29.291 30.300 -0.115 0.000 0.846 4 R HN 0.396 nan 8.270 nan 0.000 0.431 5 D N -0.238 120.069 120.400 -0.156 0.000 2.104 5 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 5 D C 0.947 177.130 176.300 -0.195 0.000 0.994 5 D CA 1.622 55.533 54.000 -0.148 0.000 0.830 5 D CB -0.081 40.659 40.800 -0.099 0.000 0.959 5 D HN 0.238 nan 8.370 nan 0.000 0.452 6 D N 0.354 120.634 120.400 -0.200 0.000 2.117 6 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 6 D C 2.377 178.466 176.300 -0.352 0.000 0.987 6 D CA 0.386 54.254 54.000 -0.219 0.000 0.829 6 D CB -0.384 40.310 40.800 -0.177 0.000 0.961 6 D HN 0.323 nan 8.370 nan 0.000 0.460 7 L N 0.431 121.372 121.223 -0.470 0.000 1.994 7 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 7 L C 2.584 178.755 176.870 -1.164 0.000 1.071 7 L CA 0.815 55.143 54.840 -0.854 0.000 0.745 7 L CB -0.312 41.275 42.059 -0.788 0.000 0.892 7 L HN 0.004 nan 8.230 nan 0.000 0.431 8 I N -0.232 119.916 120.570 -0.703 0.000 2.208 8 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 8 I C 2.782 178.710 176.117 -0.315 0.000 1.097 8 I CA 1.178 62.214 61.300 -0.440 0.000 1.363 8 I CB -0.501 37.388 38.000 -0.186 0.000 1.051 8 I HN 0.234 nan 8.210 nan 0.000 0.413 9 A N 0.149 122.801 122.820 -0.279 0.000 1.902 9 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 9 A C 2.244 179.720 177.584 -0.180 0.000 1.181 9 A CA 1.996 53.922 52.037 -0.184 0.000 0.623 9 A CB -0.602 18.308 19.000 -0.150 0.000 0.818 9 A HN 0.406 nan 8.150 nan 0.000 0.443 10 Q N -1.169 118.466 119.800 -0.276 0.000 2.079 10 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 10 Q C 1.759 177.720 176.000 -0.065 0.000 0.974 10 Q CA 1.903 57.590 55.803 -0.193 0.000 0.840 10 Q CB -0.554 28.006 28.738 -0.296 0.000 0.898 10 Q HN 0.694 nan 8.270 nan 0.000 0.430 11 Y N -0.136 120.047 120.300 -0.195 0.000 2.128 11 Y HA -0.101 4.449 4.550 -0.000 0.000 0.284 11 Y C 2.343 178.135 175.900 -0.179 0.000 1.154 11 Y CA 0.888 58.886 58.100 -0.171 0.000 1.149 11 Y CB -1.431 36.901 38.460 -0.213 0.000 0.976 11 Y HN 0.246 nan 8.280 nan 0.000 0.505 12 A N -0.149 122.658 122.820 -0.021 0.000 1.902 12 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 12 A C 2.217 179.764 177.584 -0.062 0.000 1.181 12 A CA 1.869 53.854 52.037 -0.087 0.000 0.623 12 A CB -0.849 18.099 19.000 -0.086 0.000 0.818 12 A HN 0.452 nan 8.150 nan 0.000 0.443 13 D N -0.164 120.215 120.400 -0.035 0.000 2.097 13 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 13 D C 1.186 177.493 176.300 0.011 0.000 0.989 13 D CA 1.576 55.569 54.000 -0.012 0.000 0.827 13 D CB -0.192 40.605 40.800 -0.005 0.000 0.966 13 D HN 0.333 nan 8.370 nan 0.000 0.456 14 D N 0.339 120.769 120.400 0.049 0.000 2.104 14 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 14 D C 2.323 178.587 176.300 -0.061 0.000 0.994 14 D CA 0.516 54.557 54.000 0.068 0.000 0.830 14 D CB -0.463 40.450 40.800 0.189 0.000 0.959 14 D HN 0.281 nan 8.370 nan 0.000 0.452 15 L N -0.014 121.136 121.223 -0.123 0.000 2.012 15 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 15 L C 2.629 179.447 176.870 -0.086 0.000 1.073 15 L CA 1.203 55.944 54.840 -0.165 0.000 0.748 15 L CB -0.227 41.684 42.059 -0.247 0.000 0.891 15 L HN -0.030 nan 8.230 nan 0.000 0.431 16 R N -0.228 120.236 120.500 -0.060 0.000 2.062 16 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 16 R C 1.909 178.201 176.300 -0.013 0.000 1.128 16 R CA 1.429 57.510 56.100 -0.031 0.000 0.960 16 R CB 0.068 30.352 30.300 -0.026 0.000 0.855 16 R HN 0.381 nan 8.270 nan 0.000 0.432 17 N N -0.165 118.533 118.700 -0.004 0.000 2.356 17 N HA -0.011 4.729 4.740 -0.000 0.000 0.178 17 N C 0.924 176.450 175.510 0.026 0.000 1.075 17 N CA 0.712 53.770 53.050 0.012 0.000 0.889 17 N CB 0.495 38.991 38.487 0.016 0.000 0.999 17 N HN 0.226 nan 8.380 nan 0.000 0.464 18 K N -0.163 120.257 120.400 0.033 0.000 2.240 18 K HA 0.222 4.542 4.320 -0.000 0.000 0.202 18 K C 1.589 178.211 176.600 0.038 0.000 1.053 18 K CA 0.440 56.765 56.287 0.064 0.000 0.973 18 K CB 0.316 32.904 32.500 0.146 0.000 0.924 18 K HN 0.030 nan 8.250 nan 0.000 0.477 19 C N 1.165 120.453 119.300 -0.020 0.000 2.563 19 C HA 0.262 4.722 4.460 -0.000 0.000 0.268 19 C C 1.181 176.164 174.990 -0.012 0.000 1.365 19 C CA -0.050 58.944 59.018 -0.038 0.000 1.754 19 C CB -1.000 26.665 27.740 -0.125 0.000 1.932 19 C HN 0.739 nan 8.230 nan 0.000 0.536 23 P HA 0.449 nan 4.420 nan 0.000 0.276 23 P C -0.781 176.551 177.300 0.054 0.000 1.230 23 P CA -0.171 62.913 63.100 -0.027 0.000 0.776 23 P CB 1.249 32.856 31.700 -0.155 0.000 0.888 27 L N 0.397 121.670 121.223 0.083 0.000 2.027 27 L HA 0.032 4.372 4.340 -0.000 0.000 0.206 27 L C 2.127 179.043 176.870 0.075 0.000 1.074 27 L CA 2.577 57.456 54.840 0.066 0.000 0.745 27 L CB -0.577 41.529 42.059 0.078 0.000 0.898 27 L HN 0.500 nan 8.230 nan 0.000 0.433 28 L N -0.229 121.097 121.223 0.172 0.000 2.079 28 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 28 L C 2.498 179.383 176.870 0.026 0.000 1.081 28 L CA 2.041 56.926 54.840 0.076 0.000 0.752 28 L CB -0.909 41.090 42.059 -0.101 0.000 0.896 28 L HN 0.312 nan 8.230 nan 0.000 0.433 29 E N -0.458 119.757 120.200 0.025 0.000 2.110 29 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 29 E C 2.204 178.821 176.600 0.029 0.000 0.988 29 E CA 1.521 57.936 56.400 0.026 0.000 0.804 29 E CB -0.350 29.363 29.700 0.022 0.000 0.745 29 E HN 0.654 nan 8.360 nan 0.000 0.458 30 K N 0.070 120.476 120.400 0.009 0.000 2.057 30 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 30 K C 2.330 178.914 176.600 -0.027 0.000 1.050 30 K CA 1.292 57.599 56.287 0.034 0.000 0.935 30 K CB -0.320 32.216 32.500 0.059 0.000 0.715 30 K HN 0.110 nan 8.250 nan 0.000 0.439 31 V N 1.513 121.257 119.914 -0.284 0.000 2.343 31 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 31 V C 2.122 178.232 176.094 0.025 0.000 1.051 31 V CA 2.126 64.267 62.300 -0.265 0.000 1.036 31 V CB -0.714 30.966 31.823 -0.240 0.000 0.654 31 V HN 0.404 nan 8.190 nan 0.000 0.451 32 T N -0.521 114.051 114.554 0.030 0.000 2.746 32 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 32 T C 1.951 176.704 174.700 0.089 0.000 1.039 32 T CA 1.366 63.515 62.100 0.081 0.000 1.142 32 T CB -0.206 68.742 68.868 0.133 0.000 0.866 32 T HN 0.458 nan 8.240 nan 0.000 0.444 33 K N 0.575 121.032 120.400 0.095 0.000 2.032 33 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 33 K C 2.635 179.318 176.600 0.137 0.000 1.048 33 K CA 1.429 57.779 56.287 0.105 0.000 0.927 33 K CB -0.641 31.925 32.500 0.110 0.000 0.712 33 K HN 0.405 nan 8.250 nan 0.000 0.441 34 G N 0.942 109.870 108.800 0.213 0.000 2.450 34 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 34 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 34 G C 1.569 176.584 174.900 0.192 0.000 1.130 34 G CA 0.951 46.207 45.100 0.259 0.000 0.760 34 G HN 0.329 nan 8.290 nan 0.000 0.557 35 C N -0.130 119.252 119.300 0.136 0.000 2.448 35 C HA 0.489 4.949 4.460 -0.000 0.000 0.280 35 C C 1.743 176.765 174.990 0.053 0.000 1.398 35 C CA 0.427 59.479 59.018 0.056 0.000 1.774 35 C CB -1.318 26.408 27.740 -0.024 0.000 1.888 35 C HN 0.935 nan 8.230 nan 0.000 0.519 36 G N 0.264 109.104 108.800 0.066 0.000 2.362 36 G HA2 0.080 4.040 3.960 -0.000 0.000 0.517 36 G HA3 0.080 4.040 3.960 -0.000 0.000 0.517 36 G C -2.895 172.030 174.900 0.042 0.000 1.256 36 G CA -0.666 44.468 45.100 0.055 0.000 1.027 36 G HN 0.059 nan 8.290 nan 0.000 0.491 37 P HA 0.510 nan 4.420 nan 0.000 0.271 37 P C 0.431 177.728 177.300 -0.004 0.000 1.233 37 P CA 0.563 63.677 63.100 0.024 0.000 0.789 37 P CB 0.251 31.976 31.700 0.041 0.000 0.951 38 A N 1.394 124.183 122.820 -0.052 0.000 2.531 38 A HA 0.221 4.541 4.320 -0.000 0.000 0.236 38 A C 0.111 177.587 177.584 -0.179 0.000 1.062 38 A CA 0.168 52.111 52.037 -0.157 0.000 0.760 38 A CB -0.819 18.019 19.000 -0.270 0.000 0.995 38 A HN 0.387 nan 8.150 nan 0.000 0.501 39 I N 1.982 122.442 120.570 -0.183 0.000 2.339 39 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 39 I C 0.107 176.114 176.117 -0.184 0.000 0.994 39 I CA 0.188 61.438 61.300 -0.084 0.000 1.191 39 I CB 1.211 39.213 38.000 0.004 0.000 1.343 39 I HN 0.670 nan 8.210 nan 0.000 0.458 40 Y N 2.116 122.422 120.300 0.009 0.000 2.448 40 Y HA 0.103 4.653 4.550 -0.000 0.000 0.289 40 Y C 1.284 177.196 175.900 0.019 0.000 1.114 40 Y CA 0.172 58.276 58.100 0.006 0.000 1.235 40 Y CB -0.018 38.443 38.460 0.002 0.000 1.045 40 Y HN 0.499 nan 8.280 nan 0.000 0.554 41 N N 1.440 120.244 118.700 0.173 0.000 2.415 41 N HA 0.109 4.849 4.740 -0.000 0.000 0.250 41 N C 1.321 176.884 175.510 0.090 0.000 1.127 41 N CA 0.422 53.539 53.050 0.111 0.000 0.945 41 N CB 0.564 39.104 38.487 0.088 0.000 1.196 41 N HN 0.302 nan 8.380 nan 0.000 0.499 42 R N 3.011 123.566 120.500 0.091 0.000 2.119 42 R HA -0.195 4.145 4.340 -0.000 0.000 0.246 42 R C 1.291 177.634 176.300 0.071 0.000 1.146 42 R CA 2.222 58.386 56.100 0.107 0.000 0.962 42 R CB -1.409 28.946 30.300 0.091 0.000 0.863 42 R HN 0.660 nan 8.270 nan 0.000 0.442 43 D N 0.191 120.614 120.400 0.039 0.000 2.149 43 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 43 D C 2.034 178.344 176.300 0.016 0.000 0.990 43 D CA 1.776 55.784 54.000 0.014 0.000 0.839 43 D CB -0.387 40.420 40.800 0.012 0.000 0.948 43 D HN 0.596 nan 8.370 nan 0.000 0.460 44 A N 0.461 123.302 122.820 0.035 0.000 2.123 44 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 44 A C 2.073 179.677 177.584 0.033 0.000 1.152 44 A CA 1.171 53.226 52.037 0.031 0.000 0.728 44 A CB -0.126 18.898 19.000 0.040 0.000 0.814 44 A HN 0.254 nan 8.150 nan 0.000 0.464 45 S N -0.656 115.086 115.700 0.070 0.000 2.556 45 S HA 0.116 4.586 4.470 -0.000 0.000 0.216 45 S C 0.765 175.431 174.600 0.111 0.000 0.970 45 S CA 0.448 58.717 58.200 0.115 0.000 0.912 45 S CB -0.689 62.644 63.200 0.222 0.000 0.790 45 S HN 0.599 nan 8.310 nan 0.000 0.504 46 T N -0.562 114.000 114.554 0.013 0.000 2.940 46 T HA 0.738 5.088 4.350 -0.000 0.000 0.288 46 T C -0.525 174.118 174.700 -0.095 0.000 1.033 46 T CA -0.787 61.259 62.100 -0.091 0.000 1.033 46 T CB 1.666 70.416 68.868 -0.197 0.000 1.079 46 T HN -0.019 nan 8.240 nan 0.000 0.496 47 V N 1.553 121.396 119.914 -0.118 0.000 2.435 47 V HA 0.650 4.770 4.120 -0.000 0.000 0.290 47 V C 0.631 176.672 176.094 -0.088 0.000 1.030 47 V CA -1.062 61.190 62.300 -0.080 0.000 0.881 47 V CB 1.230 33.023 31.823 -0.050 0.000 0.983 47 V HN 1.233 nan 8.190 nan 0.000 0.445 48 A N 3.742 126.528 122.820 -0.056 0.000 2.539 48 A HA 0.501 4.821 4.320 -0.000 0.000 0.306 48 A C 1.548 179.109 177.584 -0.039 0.000 1.392 48 A CA 0.306 52.311 52.037 -0.053 0.000 1.060 48 A CB -0.044 18.935 19.000 -0.034 0.000 1.134 48 A HN 1.138 nan 8.150 nan 0.000 0.542 49 G N 1.511 110.277 108.800 -0.056 0.000 2.462 49 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 49 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 49 G C 1.407 176.296 174.900 -0.019 0.000 1.121 49 G CA 1.300 46.379 45.100 -0.035 0.000 0.758 49 G HN 1.098 nan 8.290 nan 0.000 0.559 50 S N -0.807 114.878 115.700 -0.024 0.000 2.597 50 S HA 0.191 4.661 4.470 -0.000 0.000 0.224 50 S C 0.004 174.599 174.600 -0.007 0.000 0.955 50 S CA -0.176 58.016 58.200 -0.014 0.000 0.933 50 S CB 0.374 63.562 63.200 -0.020 0.000 0.788 50 S HN 0.203 nan 8.310 nan 0.000 0.488 51 D N 1.226 121.623 120.400 -0.004 0.000 2.373 51 D HA 0.396 5.036 4.640 -0.000 0.000 0.227 51 D C 0.995 177.301 176.300 0.011 0.000 1.091 51 D CA -0.090 53.911 54.000 0.002 0.000 0.840 51 D CB 1.326 42.126 40.800 -0.000 0.000 1.060 51 D HN -0.042 nan 8.370 nan 0.000 0.502 52 T N 2.406 116.967 114.554 0.011 0.000 2.665 52 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 52 T C 1.873 176.586 174.700 0.021 0.000 1.035 52 T CA 1.647 63.757 62.100 0.017 0.000 1.151 52 T CB -0.199 68.677 68.868 0.014 0.000 0.862 52 T HN 0.566 nan 8.240 nan 0.000 0.438 53 A N 1.127 123.958 122.820 0.019 0.000 1.933 53 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 53 A C 2.173 179.776 177.584 0.031 0.000 1.175 53 A CA 2.099 54.150 52.037 0.022 0.000 0.628 53 A CB -0.635 18.376 19.000 0.018 0.000 0.814 53 A HN 0.539 nan 8.150 nan 0.000 0.444 54 E N 0.281 120.499 120.200 0.030 0.000 2.058 54 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 54 E C 1.842 178.477 176.600 0.057 0.000 0.997 54 E CA 1.476 57.900 56.400 0.040 0.000 0.801 54 E CB -0.353 29.363 29.700 0.028 0.000 0.746 54 E HN 0.610 nan 8.360 nan 0.000 0.450 55 L N 0.491 121.744 121.223 0.051 0.000 2.093 55 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 55 L C 2.405 179.312 176.870 0.061 0.000 1.085 55 L CA 1.057 55.934 54.840 0.062 0.000 0.755 55 L CB -0.584 41.506 42.059 0.051 0.000 0.904 55 L HN 0.150 nan 8.230 nan 0.000 0.435 56 E N -0.031 120.197 120.200 0.047 0.000 2.153 56 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 56 E C 2.178 178.805 176.600 0.046 0.000 0.988 56 E CA 1.596 58.020 56.400 0.040 0.000 0.811 56 E CB -0.384 29.333 29.700 0.029 0.000 0.746 56 E HN 0.452 nan 8.360 nan 0.000 0.466 57 T N 1.512 116.099 114.554 0.055 0.000 2.777 57 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 57 T C 2.138 176.893 174.700 0.092 0.000 1.040 57 T CA 0.650 62.790 62.100 0.066 0.000 1.141 57 T CB -0.133 68.776 68.868 0.069 0.000 0.868 57 T HN 0.100 nan 8.240 nan 0.000 0.444 58 I N 1.037 121.673 120.570 0.111 0.000 2.226 58 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 58 I C 2.603 178.787 176.117 0.110 0.000 1.100 58 I CA 1.327 62.709 61.300 0.137 0.000 1.374 58 I CB -0.312 37.784 38.000 0.160 0.000 1.057 58 I HN 0.198 nan 8.210 nan 0.000 0.413 59 K N 1.695 122.140 120.400 0.076 0.000 2.002 59 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 59 K C 2.511 179.110 176.600 -0.001 0.000 1.048 59 K CA 2.289 58.596 56.287 0.033 0.000 0.930 59 K CB -0.152 32.365 32.500 0.028 0.000 0.714 59 K HN 0.190 nan 8.250 nan 0.000 0.438 60 K N 1.032 121.440 120.400 0.013 0.000 2.025 60 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 60 K C 1.796 178.392 176.600 -0.008 0.000 1.049 60 K CA 1.847 58.132 56.287 -0.003 0.000 0.933 60 K CB -0.861 31.644 32.500 0.008 0.000 0.714 60 K HN 0.309 nan 8.250 nan 0.000 0.438 61 N N -1.416 117.302 118.700 0.029 0.000 2.387 61 N HA 0.102 4.842 4.740 -0.000 0.000 0.176 61 N C 1.525 177.063 175.510 0.046 0.000 1.022 61 N CA 0.948 54.023 53.050 0.041 0.000 0.883 61 N CB -0.067 38.468 38.487 0.080 0.000 1.019 61 N HN 0.414 nan 8.380 nan 0.000 0.435 62 F N 1.678 121.551 119.950 -0.128 0.000 2.164 62 F HA 0.285 4.812 4.527 0.000 0.000 0.287 62 F C 0.990 176.664 175.800 -0.210 0.000 1.086 62 F CA 0.174 58.035 58.000 -0.232 0.000 1.249 62 F CB -0.330 38.377 39.000 -0.489 0.000 1.059 62 F HN -0.209 nan 8.300 nan 0.000 0.490 66 K N 1.338 121.596 120.400 -0.236 0.000 2.044 66 K HA 0.179 4.499 4.320 -0.000 0.000 0.204 66 K C 1.774 178.137 176.600 -0.395 0.000 1.049 66 K CA 0.982 57.085 56.287 -0.308 0.000 0.945 66 K CB 0.203 32.506 32.500 -0.329 0.000 0.724 66 K HN 0.030 nan 8.250 nan 0.000 0.440 67 L N -0.092 120.824 121.223 -0.511 0.000 2.492 67 L HA 0.125 4.465 4.340 -0.000 0.000 0.223 67 L C 0.981 177.675 176.870 -0.293 0.000 1.132 67 L CA 0.465 55.045 54.840 -0.433 0.000 0.850 67 L CB -0.343 41.403 42.059 -0.522 0.000 0.966 67 L HN 0.485 nan 8.230 nan 0.000 0.454 68 G N 1.253 109.900 108.800 -0.255 0.000 2.176 68 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 68 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 68 G C 0.121 174.910 174.900 -0.184 0.000 1.024 68 G CA -0.023 44.965 45.100 -0.187 0.000 0.755 68 G HN 0.243 nan 8.290 nan 0.000 0.507 69 L N 0.063 121.142 121.223 -0.241 0.000 2.418 69 L HA 0.667 5.007 4.340 -0.000 0.000 0.265 69 L C 1.145 177.911 176.870 -0.174 0.000 1.143 69 L CA -0.370 54.323 54.840 -0.246 0.000 0.809 69 L CB 1.208 43.015 42.059 -0.421 0.000 1.124 69 L HN 0.314 nan 8.230 nan 0.000 0.456 70 A N 1.132 123.874 122.820 -0.131 0.000 2.366 70 A HA 0.138 4.458 4.320 -0.000 0.000 0.272 70 A C -0.285 177.252 177.584 -0.079 0.000 1.135 70 A CA -0.468 51.517 52.037 -0.086 0.000 0.804 70 A CB 0.208 19.173 19.000 -0.057 0.000 1.064 70 A HN 0.713 nan 8.150 nan 0.000 0.499 71 D N 1.803 122.166 120.400 -0.062 0.000 2.451 71 D HA 0.324 4.964 4.640 -0.000 0.000 0.254 71 D C 0.167 176.453 176.300 -0.025 0.000 1.204 71 D CA 1.461 55.434 54.000 -0.044 0.000 0.896 71 D CB 0.048 40.829 40.800 -0.033 0.000 1.136 71 D HN 0.724 nan 8.370 nan 0.000 0.499 72 S N 1.274 116.966 115.700 -0.013 0.000 2.615 72 S HA 0.158 4.628 4.470 -0.000 0.000 0.268 72 S C 0.845 175.463 174.600 0.031 0.000 1.146 72 S CA -0.508 57.697 58.200 0.009 0.000 0.818 72 S CB 0.868 64.075 63.200 0.011 0.000 1.111 72 S HN 0.446 nan 8.310 nan 0.000 0.465 73 E N 1.170 121.394 120.200 0.040 0.000 2.204 73 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 73 E C 1.682 178.337 176.600 0.091 0.000 0.990 73 E CA 1.829 58.261 56.400 0.054 0.000 0.821 73 E CB -0.499 29.227 29.700 0.043 0.000 0.750 73 E HN 0.735 nan 8.360 nan 0.000 0.477 74 S N 1.112 116.882 115.700 0.117 0.000 2.419 74 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 74 S C 1.439 176.235 174.600 0.326 0.000 1.019 74 S CA 0.512 58.842 58.200 0.216 0.000 0.982 74 S CB -0.742 62.610 63.200 0.253 0.000 0.789 74 S HN 0.222 nan 8.310 nan 0.000 0.490 78 G N 1.375 110.237 108.800 0.103 0.000 2.402 78 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.216 78 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.216 78 G C 1.760 176.576 174.900 -0.139 0.000 1.162 78 G CA 1.253 46.256 45.100 -0.161 0.000 0.777 78 G HN 0.437 nan 8.290 nan 0.000 0.539 79 I N 0.287 120.895 120.570 0.063 0.000 2.179 79 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 79 I C 3.046 179.174 176.117 0.018 0.000 1.088 79 I CA 1.292 62.631 61.300 0.065 0.000 1.357 79 I CB -0.287 37.776 38.000 0.104 0.000 1.051 79 I HN 0.228 nan 8.210 nan 0.000 0.409 80 Q N -0.204 119.604 119.800 0.013 0.000 2.084 80 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 80 Q C 2.412 178.401 176.000 -0.018 0.000 0.978 80 Q CA 1.922 57.729 55.803 0.007 0.000 0.844 80 Q CB -0.219 28.527 28.738 0.015 0.000 0.898 80 Q HN 0.419 nan 8.270 nan 0.000 0.426 81 S N -0.141 115.519 115.700 -0.067 0.000 2.356 81 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 81 S C 2.004 176.554 174.600 -0.084 0.000 1.032 81 S CA 1.149 59.292 58.200 -0.095 0.000 1.005 81 S CB -0.169 62.920 63.200 -0.185 0.000 0.867 81 S HN 0.217 nan 8.310 nan 0.000 0.449 82 V N 2.477 122.323 119.914 -0.113 0.000 2.343 82 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 82 V C 2.413 178.543 176.094 0.061 0.000 1.051 82 V CA 1.494 63.772 62.300 -0.038 0.000 1.036 82 V CB -0.550 31.262 31.823 -0.020 0.000 0.654 82 V HN 0.502 nan 8.190 nan 0.000 0.451 83 I N 0.242 120.849 120.570 0.061 0.000 2.252 83 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 83 I C 2.766 178.929 176.117 0.076 0.000 1.102 83 I CA 1.862 63.214 61.300 0.087 0.000 1.385 83 I CB -1.187 36.840 38.000 0.046 0.000 1.064 83 I HN 0.444 nan 8.210 nan 0.000 0.414 84 E N 0.666 120.891 120.200 0.042 0.000 2.077 84 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 84 E C 2.213 178.846 176.600 0.054 0.000 0.989 84 E CA 1.894 58.315 56.400 0.036 0.000 0.800 84 E CB -0.606 29.104 29.700 0.017 0.000 0.746 84 E HN 0.587 nan 8.360 nan 0.000 0.452 85 T N -0.013 114.573 114.554 0.053 0.000 2.720 85 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 85 T C 1.519 176.285 174.700 0.111 0.000 1.037 85 T CA 1.484 63.617 62.100 0.055 0.000 1.144 85 T CB -0.605 68.277 68.868 0.024 0.000 0.864 85 T HN 0.417 nan 8.240 nan 0.000 0.444 86 Y N 1.691 121.991 120.300 0.001 0.000 2.224 86 Y HA 0.227 4.777 4.550 -0.000 0.000 0.289 86 Y C 1.398 177.294 175.900 -0.006 0.000 1.146 86 Y CA 0.732 58.833 58.100 0.001 0.000 1.182 86 Y CB -0.540 37.917 38.460 -0.005 0.000 0.983 86 Y HN 0.386 nan 8.280 nan 0.000 0.524 87 G N -2.751 106.147 108.800 0.163 0.000 2.931 87 G HA2 0.230 4.190 3.960 -0.000 0.000 0.675 87 G HA3 0.230 4.190 3.960 -0.000 0.000 0.675 87 G C 0.424 175.325 174.900 0.002 0.000 1.339 87 G CA -0.133 45.007 45.100 0.066 0.000 0.866 87 G HN 0.362 nan 8.290 nan 0.000 0.616 88 R N 0.314 120.813 120.500 -0.001 0.000 2.120 88 R HA 0.113 4.453 4.340 -0.000 0.000 0.234 88 R C 2.624 178.902 176.300 -0.037 0.000 1.123 88 R CA 2.810 58.898 56.100 -0.020 0.000 0.975 88 R CB -0.839 29.455 30.300 -0.010 0.000 0.866 88 R HN 1.217 nan 8.270 nan 0.000 0.446 89 S N 0.271 115.954 115.700 -0.029 0.000 2.561 89 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 89 S C 0.496 175.059 174.600 -0.062 0.000 0.977 89 S CA 0.302 58.480 58.200 -0.036 0.000 0.926 89 S CB 0.040 63.229 63.200 -0.019 0.000 0.769 89 S HN 0.698 nan 8.310 nan 0.000 0.533 90 E N 1.784 121.927 120.200 -0.095 0.000 2.180 90 E HA 0.185 4.535 4.350 -0.000 0.000 0.283 90 E C 0.604 177.074 176.600 -0.217 0.000 1.061 90 E CA -0.025 56.276 56.400 -0.165 0.000 0.861 90 E CB 0.369 29.920 29.700 -0.250 0.000 1.056 90 E HN 0.107 nan 8.360 nan 0.000 0.407 91 R N 3.139 123.527 120.500 -0.186 0.000 2.280 91 R HA 0.183 4.523 4.340 -0.000 0.000 0.195 91 R C -0.198 175.953 176.300 -0.249 0.000 0.935 91 R CA 0.146 56.137 56.100 -0.181 0.000 1.033 91 R CB 0.364 30.593 30.300 -0.118 0.000 0.964 91 R HN 0.305 nan 8.270 nan 0.000 0.489 92 N N 1.490 119.983 118.700 -0.345 0.000 3.012 92 N HA 0.098 4.838 4.740 -0.000 0.000 0.270 92 N C -1.231 173.815 175.510 -0.774 0.000 1.469 92 N CA -0.082 52.653 53.050 -0.525 0.000 0.928 92 N CB 1.071 39.258 38.487 -0.500 0.000 1.219 92 N HN -0.041 nan 8.380 nan 0.000 0.492 93 K N 1.568 121.559 120.400 -0.681 0.000 2.250 93 K HA 0.178 4.498 4.320 -0.000 0.000 0.285 93 K C -0.479 175.901 176.600 -0.367 0.000 1.097 93 K CA -0.378 55.415 56.287 -0.824 0.000 0.913 93 K CB 0.316 32.418 32.500 -0.663 0.000 1.179 93 K HN 0.225 nan 8.250 nan 0.000 0.462 94 Y N 1.715 122.039 120.300 0.040 0.000 2.526 94 Y HA -0.039 4.511 4.550 -0.000 0.000 0.330 94 Y C 1.777 177.611 175.900 -0.110 0.000 1.156 94 Y CA -0.006 58.096 58.100 0.003 0.000 1.419 94 Y CB 0.419 38.915 38.460 0.060 0.000 1.250 94 Y HN 0.504 nan 8.280 nan 0.000 0.540 95 R N 2.393 122.850 120.500 -0.073 0.000 2.096 95 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 95 R C 1.991 178.001 176.300 -0.483 0.000 1.127 95 R CA 1.355 57.266 56.100 -0.314 0.000 0.968 95 R CB -0.214 29.831 30.300 -0.426 0.000 0.861 95 R HN 0.899 nan 8.270 nan 0.000 0.440 96 A N 0.244 122.774 122.820 -0.483 0.000 1.940 96 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 96 A C 2.222 179.583 177.584 -0.372 0.000 1.176 96 A CA 1.665 53.383 52.037 -0.530 0.000 0.631 96 A CB -0.482 17.994 19.000 -0.872 0.000 0.814 96 A HN 0.233 nan 8.150 nan 0.000 0.446 97 V N -0.534 119.153 119.914 -0.379 0.000 2.358 97 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 97 V C 2.569 178.660 176.094 -0.005 0.000 1.047 97 V CA 1.833 64.018 62.300 -0.192 0.000 1.035 97 V CB -0.729 30.989 31.823 -0.175 0.000 0.658 97 V HN 0.369 nan 8.190 nan 0.000 0.452 98 V N -0.886 119.075 119.914 0.077 0.000 2.287 98 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 98 V C 2.321 178.562 176.094 0.245 0.000 1.053 98 V CA 2.123 64.526 62.300 0.172 0.000 1.027 98 V CB -0.798 31.137 31.823 0.187 0.000 0.646 98 V HN 0.486 nan 8.190 nan 0.000 0.447 99 Y N -1.091 119.144 120.300 -0.108 0.000 2.224 99 Y HA -0.075 4.475 4.550 0.000 0.000 0.289 99 Y C 1.537 177.487 175.900 0.082 0.000 1.146 99 Y CA -0.041 57.936 58.100 -0.205 0.000 1.182 99 Y CB -1.032 37.135 38.460 -0.488 0.000 0.983 99 Y HN 0.358 nan 8.280 nan 0.000 0.524 103 T N 0.662 115.408 114.554 0.319 0.000 2.684 103 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 103 T C 1.752 176.500 174.700 0.079 0.000 1.036 103 T CA 1.344 63.584 62.100 0.233 0.000 1.148 103 T CB -0.053 68.968 68.868 0.256 0.000 0.863 103 T HN 0.082 nan 8.240 nan 0.000 0.436 104 K N 0.467 120.822 120.400 -0.076 0.000 2.026 104 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 104 K C 2.185 178.764 176.600 -0.036 0.000 1.048 104 K CA 1.516 57.735 56.287 -0.114 0.000 0.929 104 K CB -0.718 31.640 32.500 -0.237 0.000 0.713 104 K HN 0.502 nan 8.250 nan 0.000 0.439 105 H N -0.412 118.580 119.070 -0.130 0.000 2.352 105 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 105 H C 1.202 176.318 175.328 -0.354 0.000 1.097 105 H CA 1.870 57.750 56.048 -0.280 0.000 1.311 105 H CB -0.076 29.432 29.762 -0.423 0.000 1.377 105 H HN 0.073 nan 8.280 nan 0.000 0.504 106 F N -0.585 119.372 119.950 0.012 0.000 2.727 106 F HA 0.269 4.796 4.527 0.000 0.000 0.302 106 F C 1.827 177.589 175.800 -0.064 0.000 1.097 106 F CA 0.530 58.500 58.000 -0.050 0.000 1.330 106 F CB 0.251 39.256 39.000 0.009 0.000 1.084 106 F HN 0.347 nan 8.300 nan 0.000 0.578 107 G N 0.820 109.658 108.800 0.064 0.000 2.249 107 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.273 107 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.273 107 G C 0.924 175.849 174.900 0.041 0.000 1.036 107 G CA 0.092 45.208 45.100 0.025 0.000 0.824 107 G HN 0.231 nan 8.290 nan 0.000 0.504 108 K N -0.294 120.146 120.400 0.067 0.000 2.576 108 K HA 0.228 4.548 4.320 -0.000 0.000 0.209 108 K C 1.565 178.208 176.600 0.072 0.000 1.049 108 K CA 0.076 56.387 56.287 0.039 0.000 1.140 108 K CB 0.481 32.981 32.500 0.000 0.000 0.871 108 K HN 0.460 nan 8.250 nan 0.000 0.479 109 E N 0.568 120.812 120.200 0.074 0.000 2.171 109 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 109 E C 1.771 178.456 176.600 0.143 0.000 0.997 109 E CA 1.875 58.342 56.400 0.111 0.000 0.810 109 E CB -0.181 29.543 29.700 0.040 0.000 0.738 109 E HN 0.317 nan 8.360 nan 0.000 0.467 110 S N 0.322 116.064 115.700 0.070 0.000 2.442 110 S HA -0.160 4.310 4.470 -0.000 0.000 0.236 110 S C 2.165 176.776 174.600 0.018 0.000 1.007 110 S CA 0.990 59.218 58.200 0.045 0.000 0.965 110 S CB -0.759 62.449 63.200 0.013 0.000 0.773 110 S HN 0.281 nan 8.310 nan 0.000 0.504 111 V N -1.889 118.007 119.914 -0.030 0.000 2.720 111 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 111 V C 1.870 177.817 176.094 -0.245 0.000 1.082 111 V CA 1.154 63.354 62.300 -0.166 0.000 1.101 111 V CB -1.607 30.043 31.823 -0.288 0.000 0.693 111 V HN 0.496 nan 8.190 nan 0.000 0.479 112 Y N 2.333 122.648 120.300 0.025 0.000 2.529 112 Y HA 0.514 5.064 4.550 0.000 0.000 0.290 112 Y C 1.812 177.736 175.900 0.040 0.000 1.177 112 Y CA 0.452 58.582 58.100 0.051 0.000 1.305 112 Y CB -0.447 38.058 38.460 0.075 0.000 1.047 112 Y HN 0.613 nan 8.280 nan 0.000 0.522 113 G N 0.000 108.868 108.800 0.114 0.000 5.446 113 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 113 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 113 G CA 0.000 45.147 45.100 0.079 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925