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_C 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 0.000 174.897 174.900 -0.006 0.000 0.946 0 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 3 K N 0.286 120.703 120.400 0.028 0.000 2.152 3 K HA -0.018 4.302 4.320 0.000 0.000 0.206 3 K C 2.447 179.089 176.600 0.069 0.000 1.048 3 K CA 1.662 57.984 56.287 0.058 0.000 0.933 3 K CB -0.126 32.449 32.500 0.125 0.000 0.721 3 K HN 0.333 nan 8.250 nan 0.000 0.447 4 R N 0.565 121.157 120.500 0.153 0.000 2.091 4 R HA -0.173 4.167 4.340 0.000 0.000 0.238 4 R C 1.281 177.546 176.300 -0.059 0.000 1.136 4 R CA 2.180 58.339 56.100 0.098 0.000 0.959 4 R CB -0.137 30.264 30.300 0.168 0.000 0.856 4 R HN 0.270 nan 8.270 nan 0.000 0.437 5 D N 0.376 120.748 120.400 -0.045 0.000 2.144 5 D HA -0.131 4.509 4.640 0.000 0.000 0.200 5 D C 1.433 177.652 176.300 -0.136 0.000 0.978 5 D CA 1.090 55.041 54.000 -0.080 0.000 0.833 5 D CB -0.332 40.439 40.800 -0.048 0.000 0.961 5 D HN 0.271 nan 8.370 nan 0.000 0.470 6 D N 0.387 120.709 120.400 -0.131 0.000 2.117 6 D HA -0.080 4.560 4.640 0.000 0.000 0.197 6 D C 2.402 178.516 176.300 -0.310 0.000 0.987 6 D CA 0.383 54.283 54.000 -0.168 0.000 0.829 6 D CB -0.256 40.474 40.800 -0.116 0.000 0.961 6 D HN 0.237 nan 8.370 nan 0.000 0.460 7 L N 0.481 121.460 121.223 -0.407 0.000 2.017 7 L HA -0.128 4.212 4.340 0.000 0.000 0.208 7 L C 2.594 178.752 176.870 -1.188 0.000 1.073 7 L CA 0.781 55.122 54.840 -0.832 0.000 0.745 7 L CB -0.347 41.264 42.059 -0.748 0.000 0.894 7 L HN -0.008 nan 8.230 nan 0.000 0.432 8 I N -0.083 120.081 120.570 -0.677 0.000 2.226 8 I HA -0.292 3.878 4.170 0.000 0.000 0.245 8 I C 2.815 178.739 176.117 -0.321 0.000 1.100 8 I CA 1.139 62.192 61.300 -0.412 0.000 1.374 8 I CB -0.469 37.429 38.000 -0.170 0.000 1.057 8 I HN 0.213 nan 8.210 nan 0.000 0.413 9 A N 0.175 122.831 122.820 -0.274 0.000 1.908 9 A HA -0.304 4.016 4.320 0.000 0.000 0.218 9 A C 2.246 179.717 177.584 -0.189 0.000 1.181 9 A CA 2.056 53.983 52.037 -0.183 0.000 0.627 9 A CB -0.640 18.274 19.000 -0.144 0.000 0.818 9 A HN 0.411 nan 8.150 nan 0.000 0.445 10 Q N -1.217 118.405 119.800 -0.296 0.000 2.084 10 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 10 Q C 1.758 177.705 176.000 -0.088 0.000 0.978 10 Q CA 1.969 57.638 55.803 -0.224 0.000 0.844 10 Q CB -0.522 27.991 28.738 -0.374 0.000 0.898 10 Q HN 0.709 nan 8.270 nan 0.000 0.426 11 Y N -0.281 119.890 120.300 -0.216 0.000 2.145 11 Y HA -0.027 4.523 4.550 -0.000 0.000 0.286 11 Y C 2.334 178.127 175.900 -0.179 0.000 1.145 11 Y CA 0.770 58.763 58.100 -0.179 0.000 1.148 11 Y CB -1.420 36.913 38.460 -0.212 0.000 0.981 11 Y HN 0.239 nan 8.280 nan 0.000 0.507 12 A N -0.068 122.733 122.820 -0.032 0.000 1.902 12 A HA -0.220 4.100 4.320 0.000 0.000 0.217 12 A C 2.211 179.752 177.584 -0.071 0.000 1.181 12 A CA 1.895 53.876 52.037 -0.094 0.000 0.623 12 A CB -0.871 18.074 19.000 -0.092 0.000 0.818 12 A HN 0.490 nan 8.150 nan 0.000 0.443 13 D N -0.379 119.996 120.400 -0.042 0.000 2.117 13 D HA -0.168 4.472 4.640 0.000 0.000 0.197 13 D C 1.066 177.368 176.300 0.003 0.000 0.987 13 D CA 1.558 55.547 54.000 -0.018 0.000 0.829 13 D CB -0.122 40.673 40.800 -0.007 0.000 0.961 13 D HN 0.337 nan 8.370 nan 0.000 0.460 14 D N 0.380 120.803 120.400 0.039 0.000 2.117 14 D HA -0.103 4.537 4.640 0.000 0.000 0.197 14 D C 2.316 178.561 176.300 -0.092 0.000 0.987 14 D CA 0.400 54.431 54.000 0.052 0.000 0.829 14 D CB -0.389 40.523 40.800 0.187 0.000 0.961 14 D HN 0.284 nan 8.370 nan 0.000 0.460 15 L N 0.136 121.274 121.223 -0.141 0.000 2.012 15 L HA -0.173 4.167 4.340 0.000 0.000 0.210 15 L C 2.597 179.403 176.870 -0.107 0.000 1.073 15 L CA 1.221 55.951 54.840 -0.184 0.000 0.748 15 L CB -0.255 41.647 42.059 -0.261 0.000 0.891 15 L HN -0.017 nan 8.230 nan 0.000 0.431 16 R N -0.019 120.437 120.500 -0.075 0.000 2.057 16 R HA -0.105 4.235 4.340 0.000 0.000 0.229 16 R C 1.905 178.191 176.300 -0.024 0.000 1.136 16 R CA 1.680 57.755 56.100 -0.041 0.000 0.952 16 R CB 0.017 30.297 30.300 -0.034 0.000 0.848 16 R HN 0.354 nan 8.270 nan 0.000 0.430 17 N N -0.114 118.577 118.700 -0.014 0.000 2.392 17 N HA -0.008 4.732 4.740 0.000 0.000 0.177 17 N C 0.779 176.301 175.510 0.020 0.000 1.066 17 N CA 0.775 53.829 53.050 0.006 0.000 0.895 17 N CB 0.517 39.013 38.487 0.015 0.000 0.988 17 N HN 0.277 nan 8.380 nan 0.000 0.457 18 K N -0.735 119.676 120.400 0.017 0.000 2.399 18 K HA 0.265 4.585 4.320 0.000 0.000 0.196 18 K C 0.945 177.546 176.600 0.002 0.000 1.117 18 K CA 0.236 56.553 56.287 0.050 0.000 0.965 18 K CB 0.752 33.343 32.500 0.151 0.000 0.983 18 K HN 0.050 nan 8.250 nan 0.000 0.531 19 C N 0.922 120.178 119.300 -0.073 0.000 3.070 19 C HA 0.338 4.798 4.460 0.000 0.000 0.280 19 C C 1.065 176.034 174.990 -0.036 0.000 1.264 19 C CA -0.292 58.674 59.018 -0.087 0.000 1.690 19 C CB -0.419 27.207 27.740 -0.191 0.000 2.049 19 C HN 0.698 nan 8.230 nan 0.000 0.636 23 P HA 0.439 nan 4.420 nan 0.000 0.276 23 P C -0.767 176.549 177.300 0.027 0.000 1.230 23 P CA -0.169 62.890 63.100 -0.068 0.000 0.776 23 P CB 1.194 32.786 31.700 -0.180 0.000 0.888 27 L N 0.374 121.647 121.223 0.084 0.000 2.056 27 L HA 0.067 4.407 4.340 0.000 0.000 0.207 27 L C 2.112 179.031 176.870 0.080 0.000 1.078 27 L CA 2.535 57.412 54.840 0.061 0.000 0.749 27 L CB -0.530 41.572 42.059 0.072 0.000 0.901 27 L HN 0.505 nan 8.230 nan 0.000 0.433 28 L N -0.195 121.138 121.223 0.184 0.000 2.046 28 L HA -0.210 4.130 4.340 0.000 0.000 0.208 28 L C 2.357 179.252 176.870 0.042 0.000 1.077 28 L CA 1.835 56.739 54.840 0.107 0.000 0.747 28 L CB -0.746 41.258 42.059 -0.093 0.000 0.896 28 L HN 0.407 nan 8.230 nan 0.000 0.432 29 E N -0.541 119.680 120.200 0.034 0.000 2.085 29 E HA -0.257 4.093 4.350 0.000 0.000 0.194 29 E C 2.130 178.752 176.600 0.037 0.000 0.994 29 E CA 1.586 58.008 56.400 0.036 0.000 0.801 29 E CB -0.097 29.623 29.700 0.034 0.000 0.743 29 E HN 0.517 nan 8.360 nan 0.000 0.453 30 K N 0.264 120.672 120.400 0.013 0.000 2.057 30 K HA -0.092 4.228 4.320 0.000 0.000 0.206 30 K C 2.157 178.724 176.600 -0.055 0.000 1.050 30 K CA 1.000 57.303 56.287 0.028 0.000 0.935 30 K CB -0.017 32.516 32.500 0.055 0.000 0.715 30 K HN -0.032 nan 8.250 nan 0.000 0.439 31 V N 1.257 121.005 119.914 -0.276 0.000 2.358 31 V HA -0.241 3.879 4.120 0.000 0.000 0.246 31 V C 2.106 178.219 176.094 0.031 0.000 1.047 31 V CA 2.066 64.215 62.300 -0.252 0.000 1.035 31 V CB -0.616 31.081 31.823 -0.211 0.000 0.658 31 V HN 0.391 nan 8.190 nan 0.000 0.452 32 T N -0.430 114.139 114.554 0.025 0.000 2.684 32 T HA -0.270 4.080 4.350 0.000 0.000 0.267 32 T C 1.967 176.713 174.700 0.077 0.000 1.036 32 T CA 1.978 64.110 62.100 0.053 0.000 1.148 32 T CB -0.216 68.720 68.868 0.112 0.000 0.863 32 T HN 0.441 nan 8.240 nan 0.000 0.436 33 K N 0.533 120.993 120.400 0.099 0.000 2.057 33 K HA -0.066 4.254 4.320 0.000 0.000 0.207 33 K C 2.496 179.191 176.600 0.158 0.000 1.049 33 K CA 1.380 57.740 56.287 0.122 0.000 0.931 33 K CB -0.525 32.049 32.500 0.122 0.000 0.714 33 K HN 0.359 nan 8.250 nan 0.000 0.440 34 G N 0.174 109.108 108.800 0.224 0.000 2.470 34 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 34 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 34 G C 1.420 176.471 174.900 0.250 0.000 1.121 34 G CA 0.853 46.126 45.100 0.289 0.000 0.766 34 G HN 0.411 nan 8.290 nan 0.000 0.553 35 C N -0.155 119.259 119.300 0.189 0.000 2.448 35 C HA 0.400 4.860 4.460 0.000 0.000 0.280 35 C C 2.233 177.283 174.990 0.100 0.000 1.398 35 C CA 0.237 59.330 59.018 0.126 0.000 1.774 35 C CB -1.244 26.491 27.740 -0.010 0.000 1.888 35 C HN 0.879 nan 8.230 nan 0.000 0.519 36 G N 1.431 110.296 108.800 0.109 0.000 2.547 36 G HA2 -0.257 3.703 3.960 0.000 0.000 0.271 36 G HA3 -0.257 3.703 3.960 0.000 0.000 0.271 36 G C -1.248 173.728 174.900 0.128 0.000 1.209 36 G CA 0.322 45.495 45.100 0.121 0.000 0.959 36 G HN 0.220 nan 8.290 nan 0.000 0.563 37 P HA 0.166 nan 4.420 nan 0.000 0.233 37 P C 1.844 179.231 177.300 0.145 0.000 1.167 37 P CA 2.015 65.252 63.100 0.229 0.000 0.770 37 P CB -0.319 31.485 31.700 0.173 0.000 0.837 38 A N 1.763 124.621 122.820 0.064 0.000 1.958 38 A HA -0.211 4.109 4.320 0.000 0.000 0.221 38 A C 2.230 179.792 177.584 -0.037 0.000 1.178 38 A CA 1.949 53.996 52.037 0.016 0.000 0.642 38 A CB -1.649 17.345 19.000 -0.009 0.000 0.816 38 A HN 0.407 nan 8.150 nan 0.000 0.453 39 I N -4.347 116.141 120.570 -0.137 0.000 2.454 39 I HA -0.207 3.963 4.170 0.000 0.000 0.254 39 I C 1.907 177.836 176.117 -0.313 0.000 1.156 39 I CA 1.610 62.758 61.300 -0.253 0.000 1.433 39 I CB -0.442 37.331 38.000 -0.378 0.000 1.082 39 I HN 0.281 nan 8.210 nan 0.000 0.432 40 Y N 0.948 121.275 120.300 0.046 0.000 2.482 40 Y HA 0.234 4.784 4.550 0.000 0.000 0.270 40 Y C 1.025 176.944 175.900 0.032 0.000 1.152 40 Y CA -0.329 57.789 58.100 0.031 0.000 1.292 40 Y CB -0.480 37.993 38.460 0.020 0.000 1.070 40 Y HN 0.246 nan 8.280 nan 0.000 0.528 41 N N 1.192 119.972 118.700 0.133 0.000 2.422 41 N HA 0.075 4.815 4.740 0.000 0.000 0.266 41 N C 1.083 176.632 175.510 0.065 0.000 1.007 41 N CA -0.014 53.091 53.050 0.093 0.000 0.941 41 N CB 0.988 39.520 38.487 0.075 0.000 1.115 41 N HN 0.119 nan 8.380 nan 0.000 0.492 42 R N 3.535 124.072 120.500 0.061 0.000 2.115 42 R HA -0.181 4.159 4.340 0.000 0.000 0.239 42 R C 0.729 177.046 176.300 0.029 0.000 1.133 42 R CA 2.315 58.444 56.100 0.049 0.000 0.935 42 R CB -0.246 30.077 30.300 0.038 0.000 0.853 42 R HN 0.614 nan 8.270 nan 0.000 0.433 43 D N -0.688 119.723 120.400 0.019 0.000 2.117 43 D HA -0.042 4.598 4.640 0.000 0.000 0.198 43 D C 1.602 177.900 176.300 -0.004 0.000 0.982 43 D CA 1.667 55.668 54.000 0.002 0.000 0.828 43 D CB -0.273 40.529 40.800 0.004 0.000 0.967 43 D HN 0.432 nan 8.370 nan 0.000 0.464 44 A N 0.411 123.235 122.820 0.006 0.000 2.066 44 A HA -0.082 4.238 4.320 0.000 0.000 0.218 44 A C 2.124 179.689 177.584 -0.031 0.000 1.157 44 A CA 1.569 53.603 52.037 -0.006 0.000 0.670 44 A CB -0.493 18.514 19.000 0.012 0.000 0.804 44 A HN 0.280 nan 8.150 nan 0.000 0.453 45 S N -0.549 115.148 115.700 -0.005 0.000 2.489 45 S HA 0.029 4.499 4.470 0.000 0.000 0.228 45 S C 0.955 175.563 174.600 0.013 0.000 0.995 45 S CA 0.914 59.123 58.200 0.016 0.000 0.934 45 S CB -0.797 62.464 63.200 0.101 0.000 0.771 45 S HN 0.746 nan 8.310 nan 0.000 0.522 46 T N -1.259 113.264 114.554 -0.051 0.000 2.930 46 T HA 0.741 5.091 4.350 0.000 0.000 0.290 46 T C -0.798 173.820 174.700 -0.138 0.000 1.052 46 T CA -0.842 61.176 62.100 -0.137 0.000 1.017 46 T CB 1.756 70.498 68.868 -0.210 0.000 1.137 46 T HN -0.017 nan 8.240 nan 0.000 0.511 47 V N 1.247 121.062 119.914 -0.165 0.000 2.495 47 V HA 0.700 4.820 4.120 0.000 0.000 0.298 47 V C 0.431 176.453 176.094 -0.120 0.000 1.031 47 V CA -1.067 61.163 62.300 -0.117 0.000 0.871 47 V CB 1.332 33.098 31.823 -0.095 0.000 0.988 47 V HN 1.260 nan 8.190 nan 0.000 0.432 48 A N 3.540 126.313 122.820 -0.078 0.000 2.527 48 A HA 0.534 4.854 4.320 0.000 0.000 0.313 48 A C 1.514 179.066 177.584 -0.054 0.000 1.410 48 A CA 0.293 52.287 52.037 -0.071 0.000 1.060 48 A CB 0.119 19.090 19.000 -0.048 0.000 1.137 48 A HN 1.142 nan 8.150 nan 0.000 0.542 49 G N 1.456 110.213 108.800 -0.071 0.000 2.479 49 G HA2 -0.157 3.803 3.960 0.000 0.000 0.220 49 G HA3 -0.157 3.803 3.960 0.000 0.000 0.220 49 G C 1.339 176.224 174.900 -0.025 0.000 1.115 49 G CA 1.377 46.450 45.100 -0.046 0.000 0.757 49 G HN 1.153 nan 8.290 nan 0.000 0.560 50 S N -1.044 114.639 115.700 -0.029 0.000 2.554 50 S HA 0.202 4.672 4.470 0.000 0.000 0.226 50 S C -0.049 174.544 174.600 -0.012 0.000 0.980 50 S CA -0.233 57.956 58.200 -0.018 0.000 0.939 50 S CB 0.411 63.598 63.200 -0.021 0.000 0.832 50 S HN 0.218 nan 8.310 nan 0.000 0.486 51 D N 2.323 122.716 120.400 -0.012 0.000 2.313 51 D HA 0.328 4.968 4.640 0.000 0.000 0.239 51 D C 1.542 177.844 176.300 0.004 0.000 1.142 51 D CA 0.196 54.192 54.000 -0.006 0.000 0.847 51 D CB 1.527 42.322 40.800 -0.010 0.000 1.082 51 D HN 0.213 nan 8.370 nan 0.000 0.480 52 T N 1.378 115.935 114.554 0.006 0.000 2.720 52 T HA -0.219 4.131 4.350 0.000 0.000 0.268 52 T C 1.933 176.642 174.700 0.016 0.000 1.037 52 T CA 0.949 63.056 62.100 0.011 0.000 1.144 52 T CB -0.374 68.499 68.868 0.009 0.000 0.864 52 T HN 0.350 nan 8.240 nan 0.000 0.444 53 A N 1.945 124.773 122.820 0.014 0.000 1.877 53 A HA -0.090 4.230 4.320 0.000 0.000 0.216 53 A C 2.312 179.912 177.584 0.026 0.000 1.186 53 A CA 2.106 54.154 52.037 0.018 0.000 0.620 53 A CB -1.011 17.997 19.000 0.014 0.000 0.822 53 A HN 0.631 nan 8.150 nan 0.000 0.443 54 E N 0.386 120.599 120.200 0.023 0.000 2.070 54 E HA -0.187 4.163 4.350 0.000 0.000 0.197 54 E C 1.824 178.455 176.600 0.050 0.000 1.004 54 E CA 1.748 58.167 56.400 0.032 0.000 0.805 54 E CB -0.440 29.270 29.700 0.016 0.000 0.744 54 E HN 0.599 nan 8.360 nan 0.000 0.451 55 L N 0.368 121.617 121.223 0.043 0.000 2.056 55 L HA -0.112 4.228 4.340 0.000 0.000 0.207 55 L C 2.482 179.386 176.870 0.056 0.000 1.078 55 L CA 1.212 56.084 54.840 0.054 0.000 0.749 55 L CB -0.612 41.472 42.059 0.043 0.000 0.901 55 L HN 0.155 nan 8.230 nan 0.000 0.433 56 E N -0.085 120.140 120.200 0.041 0.000 2.153 56 E HA -0.146 4.204 4.350 0.000 0.000 0.194 56 E C 2.179 178.804 176.600 0.041 0.000 0.988 56 E CA 1.542 57.963 56.400 0.035 0.000 0.811 56 E CB -0.353 29.362 29.700 0.025 0.000 0.746 56 E HN 0.453 nan 8.360 nan 0.000 0.466 57 T N 1.555 116.140 114.554 0.052 0.000 2.812 57 T HA -0.020 4.330 4.350 0.000 0.000 0.264 57 T C 2.142 176.897 174.700 0.092 0.000 1.042 57 T CA 0.622 62.761 62.100 0.064 0.000 1.140 57 T CB -0.136 68.772 68.868 0.067 0.000 0.870 57 T HN 0.097 nan 8.240 nan 0.000 0.445 58 I N 1.001 121.642 120.570 0.117 0.000 2.208 58 I HA -0.205 3.965 4.170 0.000 0.000 0.245 58 I C 2.614 178.801 176.117 0.117 0.000 1.097 58 I CA 1.356 62.752 61.300 0.159 0.000 1.363 58 I CB -0.317 37.798 38.000 0.193 0.000 1.051 58 I HN 0.197 nan 8.210 nan 0.000 0.413 59 K N 1.874 122.319 120.400 0.075 0.000 2.009 59 K HA -0.253 4.067 4.320 0.000 0.000 0.210 59 K C 2.254 178.847 176.600 -0.012 0.000 1.049 59 K CA 2.059 58.361 56.287 0.025 0.000 0.929 59 K CB -0.105 32.407 32.500 0.019 0.000 0.714 59 K HN 0.330 nan 8.250 nan 0.000 0.440 60 K N -0.618 119.785 120.400 0.004 0.000 2.062 60 K HA -0.086 4.234 4.320 0.000 0.000 0.205 60 K C 1.500 178.089 176.600 -0.017 0.000 1.051 60 K CA 1.560 57.839 56.287 -0.013 0.000 0.941 60 K CB -0.148 32.352 32.500 -0.001 0.000 0.719 60 K HN 0.077 nan 8.250 nan 0.000 0.440 61 N N -0.310 118.402 118.700 0.020 0.000 2.387 61 N HA 0.000 4.740 4.740 0.000 0.000 0.176 61 N C 1.391 176.914 175.510 0.022 0.000 1.022 61 N CA 0.694 53.763 53.050 0.031 0.000 0.883 61 N CB -0.197 38.337 38.487 0.079 0.000 1.019 61 N HN 0.166 nan 8.380 nan 0.000 0.435 62 F N 1.616 121.477 119.950 -0.149 0.000 2.222 62 F HA 0.299 4.826 4.527 0.000 0.000 0.285 62 F C 0.975 176.637 175.800 -0.231 0.000 1.068 62 F CA 0.119 57.949 58.000 -0.283 0.000 1.265 62 F CB -0.398 38.217 39.000 -0.641 0.000 1.087 62 F HN -0.207 nan 8.300 nan 0.000 0.511 66 K N 0.833 121.089 120.400 -0.240 0.000 2.007 66 K HA 0.237 4.557 4.320 0.000 0.000 0.206 66 K C 2.021 178.376 176.600 -0.409 0.000 1.047 66 K CA 1.809 57.916 56.287 -0.300 0.000 0.937 66 K CB -0.153 32.182 32.500 -0.276 0.000 0.718 66 K HN 0.349 nan 8.250 nan 0.000 0.438 67 L N -0.315 120.575 121.223 -0.555 0.000 2.418 67 L HA 0.137 4.477 4.340 0.000 0.000 0.218 67 L C 1.123 177.810 176.870 -0.305 0.000 1.125 67 L CA 0.592 55.154 54.840 -0.463 0.000 0.835 67 L CB -0.122 41.619 42.059 -0.529 0.000 0.953 67 L HN 0.670 nan 8.230 nan 0.000 0.454 68 G N 0.902 109.541 108.800 -0.269 0.000 2.147 68 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 68 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 68 G C 0.128 174.917 174.900 -0.185 0.000 1.005 68 G CA -0.180 44.803 45.100 -0.194 0.000 0.713 68 G HN 0.224 nan 8.290 nan 0.000 0.515 69 L N 0.653 121.734 121.223 -0.237 0.000 2.380 69 L HA 0.590 4.930 4.340 0.000 0.000 0.273 69 L C 1.257 178.017 176.870 -0.183 0.000 1.138 69 L CA -0.039 54.658 54.840 -0.238 0.000 0.832 69 L CB 1.030 42.860 42.059 -0.383 0.000 1.124 69 L HN 0.369 nan 8.230 nan 0.000 0.454 70 A N 2.128 124.866 122.820 -0.138 0.000 2.386 70 A HA 0.113 4.433 4.320 0.000 0.000 0.248 70 A C -0.177 177.347 177.584 -0.101 0.000 1.082 70 A CA -0.463 51.514 52.037 -0.100 0.000 0.789 70 A CB 0.226 19.183 19.000 -0.071 0.000 1.025 70 A HN 0.717 nan 8.150 nan 0.000 0.490 71 D N 0.543 120.898 120.400 -0.075 0.000 2.417 71 D HA 0.402 5.042 4.640 0.000 0.000 0.250 71 D C 0.087 176.362 176.300 -0.042 0.000 1.166 71 D CA 1.270 55.234 54.000 -0.061 0.000 0.881 71 D CB 0.257 41.031 40.800 -0.043 0.000 1.164 71 D HN 0.732 nan 8.370 nan 0.000 0.467 72 S N 0.797 116.478 115.700 -0.032 0.000 2.587 72 S HA 0.530 5.000 4.470 0.000 0.000 0.269 72 S C 0.866 175.477 174.600 0.018 0.000 1.154 72 S CA -0.172 58.026 58.200 -0.005 0.000 0.824 72 S CB 0.864 64.065 63.200 0.002 0.000 1.118 72 S HN 0.299 nan 8.310 nan 0.000 0.462 73 E N 1.103 121.323 120.200 0.034 0.000 2.204 73 E HA -0.097 4.253 4.350 0.000 0.000 0.195 73 E C 2.055 178.708 176.600 0.089 0.000 0.990 73 E CA 2.048 58.478 56.400 0.050 0.000 0.821 73 E CB -1.271 28.455 29.700 0.043 0.000 0.750 73 E HN 1.229 nan 8.360 nan 0.000 0.477 74 S N 0.024 115.795 115.700 0.118 0.000 2.419 74 S HA -0.003 4.467 4.470 0.000 0.000 0.235 74 S C 1.381 176.186 174.600 0.341 0.000 1.019 74 S CA 0.591 58.926 58.200 0.224 0.000 0.982 74 S CB -0.665 62.696 63.200 0.269 0.000 0.789 74 S HN 0.515 nan 8.310 nan 0.000 0.490 78 G N 1.391 110.247 108.800 0.093 0.000 2.402 78 G HA2 -0.022 3.938 3.960 0.000 0.000 0.216 78 G HA3 -0.022 3.938 3.960 0.000 0.000 0.216 78 G C 1.764 176.531 174.900 -0.223 0.000 1.162 78 G CA 1.226 46.152 45.100 -0.289 0.000 0.777 78 G HN 0.437 nan 8.290 nan 0.000 0.539 79 I N 0.381 120.978 120.570 0.045 0.000 2.127 79 I HA -0.233 3.937 4.170 0.000 0.000 0.241 79 I C 3.045 179.165 176.117 0.005 0.000 1.075 79 I CA 1.170 62.503 61.300 0.054 0.000 1.334 79 I CB -0.196 37.864 38.000 0.100 0.000 1.040 79 I HN 0.144 nan 8.210 nan 0.000 0.405 80 Q N -0.038 119.764 119.800 0.003 0.000 2.124 80 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 80 Q C 2.391 178.377 176.000 -0.023 0.000 0.977 80 Q CA 1.878 57.681 55.803 -0.000 0.000 0.850 80 Q CB -0.593 28.151 28.738 0.011 0.000 0.901 80 Q HN 0.450 nan 8.270 nan 0.000 0.429 81 S N 0.543 116.200 115.700 -0.072 0.000 2.356 81 S HA -0.127 4.343 4.470 0.000 0.000 0.223 81 S C 2.029 176.583 174.600 -0.076 0.000 1.032 81 S CA 1.734 59.881 58.200 -0.088 0.000 1.005 81 S CB -0.228 62.873 63.200 -0.166 0.000 0.867 81 S HN 0.346 nan 8.310 nan 0.000 0.449 82 V N -0.282 119.561 119.914 -0.118 0.000 2.871 82 V HA 0.112 4.232 4.120 0.000 0.000 0.256 82 V C 2.065 178.194 176.094 0.059 0.000 1.082 82 V CA 1.314 63.587 62.300 -0.045 0.000 1.105 82 V CB -0.902 30.896 31.823 -0.042 0.000 0.713 82 V HN 0.533 nan 8.190 nan 0.000 0.473 83 I N 0.798 121.400 120.570 0.053 0.000 2.179 83 I HA -0.183 3.987 4.170 0.000 0.000 0.242 83 I C 2.722 178.881 176.117 0.071 0.000 1.088 83 I CA 2.178 63.522 61.300 0.073 0.000 1.357 83 I CB -0.346 37.672 38.000 0.030 0.000 1.051 83 I HN 0.394 nan 8.210 nan 0.000 0.409 84 E N 0.885 121.109 120.200 0.040 0.000 2.077 84 E HA -0.190 4.160 4.350 0.000 0.000 0.193 84 E C 2.055 178.687 176.600 0.053 0.000 0.989 84 E CA 1.984 58.404 56.400 0.035 0.000 0.800 84 E CB -0.261 29.450 29.700 0.019 0.000 0.746 84 E HN 0.317 nan 8.360 nan 0.000 0.452 85 T N -0.128 114.459 114.554 0.055 0.000 2.746 85 T HA -0.157 4.193 4.350 0.000 0.000 0.267 85 T C 1.350 176.109 174.700 0.099 0.000 1.039 85 T CA 1.366 63.499 62.100 0.054 0.000 1.142 85 T CB -0.557 68.327 68.868 0.026 0.000 0.866 85 T HN 0.230 nan 8.240 nan 0.000 0.444 86 Y N 1.605 121.903 120.300 -0.004 0.000 2.200 86 Y HA 0.251 4.801 4.550 0.000 0.000 0.290 86 Y C 1.375 177.267 175.900 -0.013 0.000 1.137 86 Y CA 0.634 58.730 58.100 -0.007 0.000 1.163 86 Y CB -0.382 38.067 38.460 -0.019 0.000 0.988 86 Y HN 0.358 nan 8.280 nan 0.000 0.518 87 G N -0.336 108.565 108.800 0.169 0.000 3.305 87 G HA2 -0.120 3.840 3.960 0.000 0.000 0.649 87 G HA3 -0.120 3.840 3.960 0.000 0.000 0.649 87 G C 0.318 175.218 174.900 0.000 0.000 1.255 87 G CA -0.140 45.000 45.100 0.066 0.000 1.137 87 G HN 0.241 nan 8.290 nan 0.000 0.535 88 R N 1.126 121.624 120.500 -0.003 0.000 2.127 88 R HA -0.098 4.242 4.340 0.000 0.000 0.238 88 R C 2.637 178.907 176.300 -0.051 0.000 1.134 88 R CA 2.432 58.516 56.100 -0.026 0.000 0.975 88 R CB -0.057 30.236 30.300 -0.012 0.000 0.865 88 R HN 0.856 nan 8.270 nan 0.000 0.447 89 S N -0.380 115.293 115.700 -0.045 0.000 2.575 89 S HA -0.001 4.469 4.470 0.000 0.000 0.215 89 S C 0.242 174.794 174.600 -0.080 0.000 0.966 89 S CA -0.431 57.737 58.200 -0.054 0.000 0.911 89 S CB 0.252 63.432 63.200 -0.034 0.000 0.780 89 S HN 0.208 nan 8.310 nan 0.000 0.514 90 E N 2.086 122.218 120.200 -0.113 0.000 2.415 90 E HA 0.172 4.522 4.350 0.000 0.000 0.260 90 E C 1.039 177.510 176.600 -0.216 0.000 1.016 90 E CA -0.034 56.264 56.400 -0.169 0.000 0.924 90 E CB 0.643 30.180 29.700 -0.272 0.000 0.961 90 E HN 0.155 nan 8.360 nan 0.000 0.459 91 R N 3.220 123.614 120.500 -0.178 0.000 2.115 91 R HA 0.066 4.406 4.340 0.000 0.000 0.226 91 R C 0.232 176.378 176.300 -0.257 0.000 1.100 91 R CA 1.152 57.147 56.100 -0.175 0.000 0.980 91 R CB -0.675 29.555 30.300 -0.116 0.000 0.875 91 R HN 0.552 nan 8.270 nan 0.000 0.445 92 N N 1.373 119.863 118.700 -0.350 0.000 2.898 92 N HA 0.200 4.940 4.740 0.000 0.000 0.245 92 N C -1.224 173.782 175.510 -0.840 0.000 1.185 92 N CA -0.116 52.598 53.050 -0.560 0.000 0.879 92 N CB 1.122 39.297 38.487 -0.519 0.000 1.157 92 N HN 0.271 nan 8.380 nan 0.000 0.503 93 K N 2.027 121.969 120.400 -0.763 0.000 2.219 93 K HA 0.187 4.507 4.320 0.000 0.000 0.280 93 K C -0.484 175.825 176.600 -0.485 0.000 1.104 93 K CA -0.410 55.326 56.287 -0.919 0.000 0.925 93 K CB 0.359 32.404 32.500 -0.757 0.000 1.261 93 K HN 0.247 nan 8.250 nan 0.000 0.445 94 Y N 1.617 121.891 120.300 -0.042 0.000 2.526 94 Y HA -0.039 4.511 4.550 -0.000 0.000 0.330 94 Y C 1.814 177.581 175.900 -0.222 0.000 1.156 94 Y CA -0.004 58.038 58.100 -0.096 0.000 1.419 94 Y CB 0.352 38.764 38.460 -0.079 0.000 1.250 94 Y HN 0.494 nan 8.280 nan 0.000 0.540 95 R N 2.319 122.697 120.500 -0.203 0.000 2.091 95 R HA -0.236 4.104 4.340 0.000 0.000 0.238 95 R C 2.044 177.941 176.300 -0.671 0.000 1.136 95 R CA 1.568 57.360 56.100 -0.513 0.000 0.959 95 R CB -0.287 29.652 30.300 -0.601 0.000 0.856 95 R HN 0.918 nan 8.270 nan 0.000 0.437 96 A N 0.042 122.489 122.820 -0.622 0.000 1.933 96 A HA -0.109 4.211 4.320 0.000 0.000 0.218 96 A C 2.239 179.583 177.584 -0.399 0.000 1.175 96 A CA 1.641 53.316 52.037 -0.603 0.000 0.628 96 A CB -0.444 18.026 19.000 -0.883 0.000 0.814 96 A HN 0.240 nan 8.150 nan 0.000 0.444 97 V N -0.541 119.139 119.914 -0.390 0.000 2.307 97 V HA -0.206 3.914 4.120 0.000 0.000 0.245 97 V C 2.560 178.648 176.094 -0.011 0.000 1.045 97 V CA 1.866 64.065 62.300 -0.168 0.000 1.024 97 V CB -0.785 30.978 31.823 -0.100 0.000 0.651 97 V HN 0.364 nan 8.190 nan 0.000 0.449 98 V N -0.937 119.004 119.914 0.045 0.000 2.287 98 V HA -0.271 3.849 4.120 0.000 0.000 0.248 98 V C 2.331 178.538 176.094 0.187 0.000 1.053 98 V CA 2.065 64.442 62.300 0.129 0.000 1.027 98 V CB -0.789 31.106 31.823 0.120 0.000 0.646 98 V HN 0.482 nan 8.190 nan 0.000 0.447 99 Y N -1.083 119.107 120.300 -0.183 0.000 2.224 99 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 99 Y C 1.543 177.458 175.900 0.025 0.000 1.146 99 Y CA -0.075 57.804 58.100 -0.368 0.000 1.182 99 Y CB -1.030 36.972 38.460 -0.762 0.000 0.983 99 Y HN 0.348 nan 8.280 nan 0.000 0.524 103 T N 0.707 115.467 114.554 0.343 0.000 2.708 103 T HA -0.130 4.220 4.350 0.000 0.000 0.266 103 T C 1.734 176.496 174.700 0.103 0.000 1.037 103 T CA 1.355 63.606 62.100 0.252 0.000 1.146 103 T CB -0.051 68.961 68.868 0.240 0.000 0.865 103 T HN 0.089 nan 8.240 nan 0.000 0.435 104 K N 0.515 120.886 120.400 -0.049 0.000 2.057 104 K HA -0.082 4.238 4.320 0.000 0.000 0.206 104 K C 2.143 178.729 176.600 -0.024 0.000 1.050 104 K CA 1.404 57.638 56.287 -0.088 0.000 0.935 104 K CB -0.702 31.691 32.500 -0.178 0.000 0.715 104 K HN 0.521 nan 8.250 nan 0.000 0.439 105 H N -0.385 118.618 119.070 -0.112 0.000 2.352 105 H HA -0.084 4.472 4.556 0.000 0.000 0.299 105 H C 1.095 176.199 175.328 -0.373 0.000 1.097 105 H CA 1.741 57.621 56.048 -0.280 0.000 1.311 105 H CB -0.032 29.471 29.762 -0.432 0.000 1.377 105 H HN 0.067 nan 8.280 nan 0.000 0.504 106 F N -0.443 119.550 119.950 0.071 0.000 2.765 106 F HA 0.268 4.795 4.527 -0.000 0.000 0.302 106 F C 1.755 177.536 175.800 -0.033 0.000 1.111 106 F CA 0.509 58.512 58.000 0.004 0.000 1.359 106 F CB 0.238 39.269 39.000 0.051 0.000 1.097 106 F HN 0.331 nan 8.300 nan 0.000 0.577 107 G N 0.951 109.800 108.800 0.081 0.000 2.273 107 G HA2 -0.311 3.649 3.960 0.000 0.000 0.280 107 G HA3 -0.311 3.649 3.960 0.000 0.000 0.280 107 G C 0.904 175.838 174.900 0.055 0.000 1.047 107 G CA 0.045 45.168 45.100 0.039 0.000 0.869 107 G HN 0.227 nan 8.290 nan 0.000 0.502 108 K N -0.394 120.056 120.400 0.083 0.000 2.576 108 K HA 0.214 4.534 4.320 0.000 0.000 0.209 108 K C 1.542 178.191 176.600 0.081 0.000 1.049 108 K CA 0.035 56.355 56.287 0.054 0.000 1.140 108 K CB 0.506 33.022 32.500 0.027 0.000 0.871 108 K HN 0.485 nan 8.250 nan 0.000 0.479 109 E N 0.351 120.600 120.200 0.082 0.000 2.209 109 E HA -0.172 4.178 4.350 0.000 0.000 0.196 109 E C 1.756 178.431 176.600 0.125 0.000 0.993 109 E CA 1.544 58.018 56.400 0.125 0.000 0.819 109 E CB -0.145 29.588 29.700 0.056 0.000 0.745 109 E HN 0.292 nan 8.360 nan 0.000 0.477 110 S N 0.113 115.844 115.700 0.052 0.000 2.402 110 S HA -0.203 4.267 4.470 0.000 0.000 0.233 110 S C 2.107 176.697 174.600 -0.016 0.000 1.030 110 S CA 1.224 59.435 58.200 0.019 0.000 1.003 110 S CB -0.714 62.482 63.200 -0.007 0.000 0.813 110 S HN 0.123 nan 8.310 nan 0.000 0.477 111 V N 0.259 120.128 119.914 -0.074 0.000 2.469 111 V HA -0.160 3.960 4.120 0.000 0.000 0.251 111 V C 1.875 177.765 176.094 -0.341 0.000 1.064 111 V CA 1.693 63.839 62.300 -0.255 0.000 1.066 111 V CB -1.066 30.512 31.823 -0.407 0.000 0.667 111 V HN 0.609 nan 8.190 nan 0.000 0.461 112 Y N 0.165 120.473 120.300 0.013 0.000 2.466 112 Y HA 0.484 5.034 4.550 -0.000 0.000 0.272 112 Y C 1.546 177.463 175.900 0.029 0.000 1.169 112 Y CA 0.309 58.430 58.100 0.034 0.000 1.285 112 Y CB -0.232 38.262 38.460 0.057 0.000 1.078 112 Y HN 0.329 nan 8.280 nan 0.000 0.523 113 G N 0.000 108.863 108.800 0.104 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 45.141 45.100 0.068 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925