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 3nmj_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFAILVG QIDDALKLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 D N -0.870 119.528 120.400 -0.003 0.000 2.385 2 D HA 0.498 5.138 4.640 0.000 0.000 0.254 2 D C 0.835 177.144 176.300 0.015 0.000 1.053 2 D CA -0.424 53.579 54.000 0.006 0.000 0.992 2 D CB 1.115 41.920 40.800 0.009 0.000 1.145 2 D HN 0.546 nan 8.370 nan 0.000 0.523 3 L N 0.530 121.773 121.223 0.034 0.000 2.027 3 L HA -0.021 4.319 4.340 0.000 0.000 0.206 3 L C 2.215 179.129 176.870 0.073 0.000 1.074 3 L CA 1.771 56.651 54.840 0.067 0.000 0.745 3 L CB -0.632 41.493 42.059 0.109 0.000 0.898 3 L HN 0.569 nan 8.230 nan 0.000 0.433 4 E N -0.608 119.627 120.200 0.058 0.000 2.077 4 E HA -0.229 4.121 4.350 0.000 0.000 0.193 4 E C 1.727 178.354 176.600 0.046 0.000 0.989 4 E CA 1.413 57.845 56.400 0.053 0.000 0.800 4 E CB -0.064 29.657 29.700 0.035 0.000 0.746 4 E HN 0.578 nan 8.360 nan 0.000 0.452 5 D N 0.279 120.699 120.400 0.033 0.000 2.144 5 D HA -0.115 4.525 4.640 0.000 0.000 0.200 5 D C 1.628 177.946 176.300 0.030 0.000 0.978 5 D CA 0.615 54.631 54.000 0.026 0.000 0.833 5 D CB -0.275 40.535 40.800 0.016 0.000 0.961 5 D HN 0.094 nan 8.370 nan 0.000 0.470 6 N N 0.586 119.304 118.700 0.031 0.000 2.069 6 N HA -0.104 4.636 4.740 0.000 0.000 0.191 6 N C 1.836 177.384 175.510 0.063 0.000 1.031 6 N CA 0.789 53.856 53.050 0.030 0.000 0.852 6 N CB -0.259 38.231 38.487 0.004 0.000 1.018 6 N HN 0.152 nan 8.380 nan 0.000 0.423 7 M N 0.892 120.549 119.600 0.095 0.000 2.159 7 M HA -0.080 4.401 4.480 0.000 0.000 0.263 7 M C 1.990 178.344 176.300 0.091 0.000 1.063 7 M CA 1.043 56.419 55.300 0.128 0.000 1.110 7 M CB -1.018 31.675 32.600 0.156 0.000 1.374 7 M HN 0.250 nan 8.290 nan 0.000 0.411 8 E N -0.119 120.119 120.200 0.063 0.000 2.038 8 E HA -0.169 4.181 4.350 0.000 0.000 0.195 8 E C 1.811 178.437 176.600 0.043 0.000 1.000 8 E CA 2.092 58.520 56.400 0.046 0.000 0.803 8 E CB 0.141 29.860 29.700 0.033 0.000 0.750 8 E HN 0.423 nan 8.360 nan 0.000 0.448 9 T N 1.641 116.218 114.554 0.038 0.000 2.624 9 T HA -0.229 4.121 4.350 0.000 0.000 0.268 9 T C 1.896 176.619 174.700 0.038 0.000 1.041 9 T CA 1.442 63.561 62.100 0.031 0.000 1.159 9 T CB -0.413 68.469 68.868 0.023 0.000 0.863 9 T HN 0.138 nan 8.240 nan 0.000 0.434 10 L N 0.830 122.085 121.223 0.053 0.000 1.997 10 L HA -0.235 4.105 4.340 0.000 0.000 0.216 10 L C 2.675 179.579 176.870 0.056 0.000 1.074 10 L CA 1.854 56.730 54.840 0.061 0.000 0.763 10 L CB -0.661 41.453 42.059 0.092 0.000 0.890 10 L HN 0.324 nan 8.230 nan 0.000 0.434 11 N N -0.210 118.529 118.700 0.065 0.000 2.084 11 N HA -0.208 4.532 4.740 0.000 0.000 0.190 11 N C 1.485 177.019 175.510 0.040 0.000 1.030 11 N CA 1.684 54.769 53.050 0.058 0.000 0.849 11 N CB -0.026 38.499 38.487 0.063 0.000 1.012 11 N HN 0.200 nan 8.380 nan 0.000 0.423 12 D N 0.041 120.461 120.400 0.034 0.000 2.092 12 D HA -0.142 4.499 4.640 0.000 0.000 0.193 12 D C 1.515 177.829 176.300 0.022 0.000 0.994 12 D CA 0.912 54.928 54.000 0.025 0.000 0.828 12 D CB -0.600 40.213 40.800 0.022 0.000 0.963 12 D HN 0.379 nan 8.370 nan 0.000 0.450 13 N N 0.374 119.088 118.700 0.023 0.000 2.223 13 N HA -0.122 4.618 4.740 0.000 0.000 0.185 13 N C 1.936 177.457 175.510 0.018 0.000 1.016 13 N CA 0.232 53.293 53.050 0.019 0.000 0.863 13 N CB -0.132 38.366 38.487 0.018 0.000 0.983 13 N HN 0.106 nan 8.380 nan 0.000 0.429 14 L N 1.933 123.170 121.223 0.023 0.000 2.079 14 L HA -0.139 4.201 4.340 0.000 0.000 0.210 14 L C 2.156 179.037 176.870 0.017 0.000 1.081 14 L CA 1.716 56.568 54.840 0.020 0.000 0.752 14 L CB -0.293 41.782 42.059 0.026 0.000 0.896 14 L HN -0.052 nan 8.230 nan 0.000 0.433 15 K N -1.623 118.789 120.400 0.019 0.000 2.062 15 K HA -0.064 4.256 4.320 0.000 0.000 0.205 15 K C 1.957 178.564 176.600 0.012 0.000 1.051 15 K CA 1.211 57.508 56.287 0.016 0.000 0.941 15 K CB -0.146 32.364 32.500 0.017 0.000 0.719 15 K HN 0.167 nan 8.250 nan 0.000 0.440 16 V N 1.458 121.379 119.914 0.012 0.000 2.278 16 V HA -0.312 3.808 4.120 0.000 0.000 0.251 16 V C 2.065 178.164 176.094 0.009 0.000 1.062 16 V CA 1.963 64.269 62.300 0.010 0.000 1.038 16 V CB -0.399 31.430 31.823 0.010 0.000 0.646 16 V HN 0.308 nan 8.190 nan 0.000 0.447 17 I N -0.550 120.026 120.570 0.009 0.000 2.286 17 I HA -0.240 3.930 4.170 0.000 0.000 0.248 17 I C 2.466 178.587 176.117 0.007 0.000 1.115 17 I CA 1.507 62.812 61.300 0.007 0.000 1.392 17 I CB -0.348 37.656 38.000 0.007 0.000 1.065 17 I HN 0.324 nan 8.210 nan 0.000 0.418 18 E N 0.683 120.887 120.200 0.008 0.000 2.110 18 E HA -0.192 4.158 4.350 0.000 0.000 0.193 18 E C 1.854 178.457 176.600 0.006 0.000 0.988 18 E CA 0.990 57.394 56.400 0.007 0.000 0.804 18 E CB 0.187 29.892 29.700 0.008 0.000 0.745 18 E HN 0.253 nan 8.360 nan 0.000 0.458 19 K N -0.062 120.342 120.400 0.006 0.000 2.400 19 K HA 0.181 4.501 4.320 0.000 0.000 0.194 19 K C 0.421 177.024 176.600 0.005 0.000 1.033 19 K CA 0.209 56.499 56.287 0.006 0.000 1.021 19 K CB 0.378 32.882 32.500 0.006 0.000 0.808 19 K HN 0.032 nan 8.250 nan 0.000 0.505 20 A N 1.939 124.762 122.820 0.005 0.000 2.483 20 A HA 0.018 4.338 4.320 0.000 0.000 0.238 20 A C 0.516 178.102 177.584 0.003 0.000 1.070 20 A CA 0.137 52.177 52.037 0.004 0.000 0.770 20 A CB 0.276 19.278 19.000 0.004 0.000 1.008 20 A HN 0.109 nan 8.150 nan 0.000 0.497 21 D N -0.210 120.192 120.400 0.003 0.000 2.379 21 D HA 0.056 4.696 4.640 0.000 0.000 0.218 21 D C 0.032 176.334 176.300 0.002 0.000 1.006 21 D CA 1.026 55.028 54.000 0.003 0.000 0.893 21 D CB 0.177 40.979 40.800 0.002 0.000 1.019 21 D HN 0.800 nan 8.370 nan 0.000 0.503 22 N N -1.151 117.550 118.700 0.002 0.000 2.697 22 N HA 0.443 5.183 4.740 0.000 0.000 0.272 22 N C 0.324 175.835 175.510 0.002 0.000 1.381 22 N CA -0.546 52.505 53.050 0.002 0.000 0.797 22 N CB 1.176 39.664 38.487 0.002 0.000 1.523 22 N HN -0.216 nan 8.380 nan 0.000 0.518 23 A N -0.099 122.722 122.820 0.002 0.000 1.898 23 A HA 0.155 4.475 4.320 0.000 0.000 0.216 23 A C 2.091 179.676 177.584 0.002 0.000 1.181 23 A CA 1.811 53.849 52.037 0.002 0.000 0.620 23 A CB -1.539 17.462 19.000 0.001 0.000 0.819 23 A HN 0.854 nan 8.150 nan 0.000 0.442 24 A N -0.791 122.030 122.820 0.002 0.000 1.940 24 A HA -0.246 4.075 4.320 0.000 0.000 0.219 24 A C 2.116 179.701 177.584 0.002 0.000 1.176 24 A CA 1.839 53.877 52.037 0.002 0.000 0.631 24 A CB -0.564 18.437 19.000 0.002 0.000 0.814 24 A HN 0.634 nan 8.150 nan 0.000 0.446 25 Q N -0.742 119.060 119.800 0.003 0.000 2.096 25 Q HA -0.134 4.207 4.340 0.000 0.000 0.204 25 Q C 2.119 178.121 176.000 0.004 0.000 0.982 25 Q CA 1.932 57.737 55.803 0.003 0.000 0.850 25 Q CB -0.225 28.515 28.738 0.003 0.000 0.901 25 Q HN 0.513 nan 8.270 nan 0.000 0.422 26 V N 0.554 120.470 119.914 0.004 0.000 2.302 26 V HA -0.227 3.893 4.120 0.000 0.000 0.243 26 V C 2.181 178.278 176.094 0.004 0.000 1.036 26 V CA 1.585 63.888 62.300 0.004 0.000 1.020 26 V CB -0.555 31.270 31.823 0.003 0.000 0.657 26 V HN 0.321 nan 8.190 nan 0.000 0.453 27 K N -0.001 120.401 120.400 0.003 0.000 2.077 27 K HA -0.358 3.962 4.320 0.000 0.000 0.213 27 K C 1.907 178.509 176.600 0.003 0.000 1.051 27 K CA 2.685 58.973 56.287 0.002 0.000 0.929 27 K CB -0.371 32.130 32.500 0.002 0.000 0.715 27 K HN 0.559 nan 8.250 nan 0.000 0.451 28 D N -0.824 119.578 120.400 0.003 0.000 2.078 28 D HA -0.128 4.512 4.640 0.000 0.000 0.193 28 D C 1.741 178.043 176.300 0.004 0.000 0.990 28 D CA 1.825 55.827 54.000 0.003 0.000 0.827 28 D CB -0.119 40.683 40.800 0.003 0.000 0.975 28 D HN 0.330 nan 8.370 nan 0.000 0.451 29 A N 0.403 123.227 122.820 0.006 0.000 1.859 29 A HA -0.203 4.117 4.320 0.000 0.000 0.217 29 A C 2.452 180.040 177.584 0.008 0.000 1.198 29 A CA 1.634 53.675 52.037 0.008 0.000 0.629 29 A CB -1.204 17.801 19.000 0.009 0.000 0.830 29 A HN 0.394 nan 8.150 nan 0.000 0.446 30 L N -0.885 120.342 121.223 0.007 0.000 2.043 30 L HA -0.237 4.103 4.340 0.000 0.000 0.212 30 L C 2.856 179.730 176.870 0.006 0.000 1.075 30 L CA 1.971 56.815 54.840 0.007 0.000 0.752 30 L CB -1.041 41.021 42.059 0.005 0.000 0.891 30 L HN 0.423 nan 8.230 nan 0.000 0.432 31 T N -0.535 114.022 114.554 0.004 0.000 2.674 31 T HA -0.201 4.149 4.350 0.000 0.000 0.265 31 T C 1.902 176.603 174.700 0.002 0.000 1.039 31 T CA 1.257 63.358 62.100 0.002 0.000 1.150 31 T CB -0.100 68.769 68.868 0.001 0.000 0.864 31 T HN 0.271 nan 8.240 nan 0.000 0.427 32 K N 0.554 120.956 120.400 0.003 0.000 2.089 32 K HA -0.121 4.199 4.320 0.000 0.000 0.210 32 K C 2.401 179.004 176.600 0.005 0.000 1.048 32 K CA 1.495 57.785 56.287 0.004 0.000 0.926 32 K CB -0.329 32.175 32.500 0.006 0.000 0.714 32 K HN 0.381 nan 8.250 nan 0.000 0.448 33 M N -0.104 119.502 119.600 0.010 0.000 2.086 33 M HA -0.183 4.297 4.480 0.000 0.000 0.261 33 M C 2.405 178.713 176.300 0.013 0.000 1.067 33 M CA 1.427 56.737 55.300 0.016 0.000 1.116 33 M CB -0.299 32.313 32.600 0.020 0.000 1.348 33 M HN 0.107 nan 8.290 nan 0.000 0.407 34 R N 0.445 120.950 120.500 0.009 0.000 2.136 34 R HA -0.246 4.094 4.340 0.000 0.000 0.242 34 R C 2.134 178.427 176.300 -0.011 0.000 1.131 34 R CA 2.364 58.466 56.100 0.003 0.000 0.937 34 R CB -0.528 29.773 30.300 0.001 0.000 0.863 34 R HN 0.410 nan 8.270 nan 0.000 0.435 35 A N 0.333 123.145 122.820 -0.013 0.000 1.884 35 A HA -0.236 4.084 4.320 0.000 0.000 0.219 35 A C 2.410 179.970 177.584 -0.039 0.000 1.197 35 A CA 2.314 54.337 52.037 -0.023 0.000 0.637 35 A CB -1.213 17.777 19.000 -0.016 0.000 0.827 35 A HN 0.621 nan 8.150 nan 0.000 0.450 36 A N -0.435 122.367 122.820 -0.029 0.000 1.902 36 A HA 0.138 4.458 4.320 0.000 0.000 0.217 36 A C 2.547 180.075 177.584 -0.092 0.000 1.181 36 A CA 2.345 54.357 52.037 -0.043 0.000 0.623 36 A CB -1.184 17.811 19.000 -0.007 0.000 0.818 36 A HN 1.272 nan 8.150 nan 0.000 0.443 37 A N -0.244 122.544 122.820 -0.055 0.000 1.884 37 A HA -0.197 4.123 4.320 0.000 0.000 0.219 37 A C 2.205 179.641 177.584 -0.246 0.000 1.197 37 A CA 1.891 53.882 52.037 -0.077 0.000 0.637 37 A CB -0.708 18.317 19.000 0.040 0.000 0.827 37 A HN 0.500 nan 8.150 nan 0.000 0.450 38 L N -1.388 119.747 121.223 -0.146 0.000 2.109 38 L HA -0.129 4.211 4.340 0.000 0.000 0.207 38 L C 2.337 179.102 176.870 -0.175 0.000 1.086 38 L CA 1.489 56.244 54.840 -0.142 0.000 0.760 38 L CB -0.438 41.578 42.059 -0.072 0.000 0.910 38 L HN 0.408 nan 8.230 nan 0.000 0.437 39 D N 0.009 120.317 120.400 -0.154 0.000 2.097 39 D HA -0.175 4.465 4.640 0.000 0.000 0.195 39 D C 2.182 178.362 176.300 -0.200 0.000 0.989 39 D CA 1.328 55.248 54.000 -0.134 0.000 0.827 39 D CB 0.113 40.861 40.800 -0.087 0.000 0.966 39 D HN 0.246 nan 8.370 nan 0.000 0.456 40 A N 0.038 122.661 122.820 -0.329 0.000 2.070 40 A HA -0.194 4.126 4.320 0.000 0.000 0.220 40 A C 2.053 179.207 177.584 -0.717 0.000 1.159 40 A CA 1.431 53.177 52.037 -0.485 0.000 0.656 40 A CB -0.716 17.912 19.000 -0.620 0.000 0.800 40 A HN 0.352 nan 8.150 nan 0.000 0.453 41 Q N 0.137 119.490 119.800 -0.745 0.000 2.368 41 Q HA -0.171 4.169 4.340 0.000 0.000 0.210 41 Q C 1.507 177.432 176.000 -0.125 0.000 0.982 41 Q CA 1.731 57.227 55.803 -0.511 0.000 0.884 41 Q CB -0.042 28.545 28.738 -0.251 0.000 0.933 41 Q HN 0.812 nan 8.270 nan 0.000 0.460 42 K N -2.255 118.089 120.400 -0.094 0.000 2.477 42 K HA 0.396 4.716 4.320 0.000 0.000 0.208 42 K C -0.180 176.435 176.600 0.025 0.000 1.117 42 K CA 0.113 56.399 56.287 -0.002 0.000 1.039 42 K CB 0.729 33.214 32.500 -0.025 0.000 0.937 42 K HN 0.021 nan 8.250 nan 0.000 0.570 43 A N 1.457 124.301 122.820 0.039 0.000 2.351 43 A HA 0.377 4.697 4.320 0.000 0.000 0.257 43 A C -0.325 177.324 177.584 0.107 0.000 1.087 43 A CA -0.023 52.055 52.037 0.068 0.000 0.798 43 A CB 0.362 19.404 19.000 0.069 0.000 1.033 43 A HN 0.254 nan 8.150 nan 0.000 0.488 44 T N 4.437 118.991 114.554 0.001 0.000 2.756 44 T HA 0.523 4.873 4.350 0.000 0.000 0.290 44 T C -2.483 172.110 174.700 -0.179 0.000 0.985 44 T CA -0.802 61.229 62.100 -0.115 0.000 0.955 44 T CB 0.973 69.787 68.868 -0.089 0.000 0.930 44 T HN 0.601 nan 8.240 nan 0.000 0.451 45 P HA 0.217 nan 4.420 nan 0.000 0.271 45 P C -2.185 175.007 177.300 -0.181 0.000 1.216 45 P CA -1.483 61.438 63.100 -0.299 0.000 0.776 45 P CB 0.702 32.038 31.700 -0.606 0.000 0.881 46 P HA -0.208 nan 4.420 nan 0.000 0.217 46 P C 1.357 178.623 177.300 -0.055 0.000 1.162 46 P CA 2.087 65.157 63.100 -0.050 0.000 0.901 46 P CB -0.120 31.570 31.700 -0.017 0.000 0.793 47 K N -1.092 119.282 120.400 -0.043 0.000 2.360 47 K HA -0.027 4.293 4.320 0.000 0.000 0.201 47 K C 1.460 178.037 176.600 -0.038 0.000 1.046 47 K CA 0.822 57.103 56.287 -0.010 0.000 0.945 47 K CB -0.266 32.268 32.500 0.057 0.000 0.750 47 K HN 0.280 nan 8.250 nan 0.000 0.464 48 L N -0.278 120.872 121.223 -0.122 0.000 2.808 48 L HA 0.108 4.448 4.340 0.000 0.000 0.246 48 L C 1.618 178.413 176.870 -0.125 0.000 1.153 48 L CA 0.022 54.771 54.840 -0.151 0.000 0.956 48 L CB 0.217 42.092 42.059 -0.308 0.000 1.270 48 L HN 0.119 nan 8.230 nan 0.000 0.528 49 E N 1.169 121.310 120.200 -0.097 0.000 2.153 49 E HA -0.243 4.107 4.350 0.000 0.000 0.194 49 E C 1.285 177.853 176.600 -0.052 0.000 0.988 49 E CA 1.625 57.980 56.400 -0.075 0.000 0.811 49 E CB 0.295 29.962 29.700 -0.055 0.000 0.746 49 E HN 0.531 nan 8.360 nan 0.000 0.466 50 D N -0.227 120.148 120.400 -0.042 0.000 2.340 50 D HA -0.043 4.597 4.640 0.000 0.000 0.220 50 D C 0.067 176.351 176.300 -0.027 0.000 1.039 50 D CA 0.241 54.224 54.000 -0.028 0.000 0.866 50 D CB 0.119 40.908 40.800 -0.018 0.000 0.913 50 D HN -0.090 nan 8.370 nan 0.000 0.523 51 K N 0.880 121.257 120.400 -0.038 0.000 2.118 51 K HA 0.260 4.580 4.320 0.000 0.000 0.267 51 K C 0.260 176.841 176.600 -0.032 0.000 0.991 51 K CA -0.503 55.765 56.287 -0.033 0.000 0.916 51 K CB 1.810 34.285 32.500 -0.042 0.000 1.041 51 K HN 0.102 nan 8.250 nan 0.000 0.455 52 S N 1.778 117.467 115.700 -0.020 0.000 2.565 52 S HA 0.160 4.630 4.470 0.000 0.000 0.276 52 S C -1.764 172.827 174.600 -0.014 0.000 1.326 52 S CA -0.986 57.205 58.200 -0.015 0.000 1.045 52 S CB 0.848 64.044 63.200 -0.007 0.000 0.918 52 S HN 0.257 nan 8.310 nan 0.000 0.505 53 P HA -0.031 nan 4.420 nan 0.000 0.226 53 P C 0.389 177.692 177.300 0.005 0.000 1.146 53 P CA 0.899 63.996 63.100 -0.004 0.000 0.773 53 P CB 0.039 31.740 31.700 0.002 0.000 0.772 54 D N -1.233 119.169 120.400 0.003 0.000 2.323 54 D HA -0.020 4.620 4.640 0.000 0.000 0.209 54 D C 0.674 176.980 176.300 0.010 0.000 0.973 54 D CA 0.371 54.376 54.000 0.008 0.000 0.874 54 D CB -0.276 40.528 40.800 0.007 0.000 0.930 54 D HN 0.193 nan 8.370 nan 0.000 0.521 55 S N 0.264 115.967 115.700 0.005 0.000 2.576 55 S HA 0.081 4.551 4.470 0.000 0.000 0.272 55 S C -1.619 172.991 174.600 0.018 0.000 1.352 55 S CA -1.001 57.204 58.200 0.008 0.000 1.021 55 S CB 1.132 64.332 63.200 -0.000 0.000 0.887 55 S HN -0.152 nan 8.310 nan 0.000 0.542 56 P HA -0.160 nan 4.420 nan 0.000 0.217 56 P C 1.199 178.532 177.300 0.056 0.000 1.162 56 P CA 1.589 64.715 63.100 0.044 0.000 0.901 56 P CB -0.022 31.707 31.700 0.049 0.000 0.793 57 E N -1.707 118.522 120.200 0.048 0.000 2.047 57 E HA -0.118 4.232 4.350 0.000 0.000 0.191 57 E C 2.099 178.635 176.600 -0.107 0.000 0.987 57 E CA 1.163 57.583 56.400 0.033 0.000 0.799 57 E CB -0.676 29.048 29.700 0.039 0.000 0.752 57 E HN 0.102 nan 8.360 nan 0.000 0.449 58 M N -0.024 119.529 119.600 -0.077 0.000 2.086 58 M HA -0.167 4.313 4.480 0.000 0.000 0.261 58 M C 2.341 178.674 176.300 0.055 0.000 1.067 58 M CA 1.151 56.421 55.300 -0.050 0.000 1.116 58 M CB -0.953 31.626 32.600 -0.034 0.000 1.348 58 M HN 0.291 nan 8.290 nan 0.000 0.407 59 C N 0.313 119.640 119.300 0.044 0.000 2.425 59 C HA -0.172 4.288 4.460 0.000 0.000 0.277 59 C C 2.401 177.431 174.990 0.067 0.000 1.280 59 C CA 1.097 60.150 59.018 0.059 0.000 1.744 59 C CB -1.151 26.614 27.740 0.042 0.000 1.989 59 C HN 0.565 nan 8.230 nan 0.000 0.491 60 D N -0.055 120.390 120.400 0.075 0.000 2.104 60 D HA -0.173 4.467 4.640 0.000 0.000 0.194 60 D C 1.842 178.205 176.300 0.105 0.000 0.994 60 D CA 1.142 55.209 54.000 0.111 0.000 0.830 60 D CB -0.376 40.550 40.800 0.211 0.000 0.959 60 D HN 0.429 nan 8.370 nan 0.000 0.452 61 F N 0.942 120.806 119.950 -0.144 0.000 2.115 61 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 61 F C 2.092 177.893 175.800 0.002 0.000 1.092 61 F CA 2.051 59.949 58.000 -0.170 0.000 1.245 61 F CB -0.499 38.315 39.000 -0.310 0.000 0.995 61 F HN 0.035 nan 8.300 nan 0.000 0.481 62 A N -0.290 122.580 122.820 0.083 0.000 1.970 62 A HA 0.185 4.506 4.320 0.000 0.000 0.216 62 A C 2.301 179.900 177.584 0.025 0.000 1.170 62 A CA 1.064 53.150 52.037 0.082 0.000 0.645 62 A CB -1.313 17.762 19.000 0.125 0.000 0.816 62 A HN 0.455 nan 8.150 nan 0.000 0.447 63 A N -0.202 122.617 122.820 -0.001 0.000 1.969 63 A HA 0.190 4.510 4.320 0.000 0.000 0.218 63 A C 2.330 179.864 177.584 -0.082 0.000 1.169 63 A CA 1.648 53.675 52.037 -0.017 0.000 0.635 63 A CB -1.261 17.740 19.000 0.002 0.000 0.810 63 A HN 0.658 nan 8.150 nan 0.000 0.445 64 G N -0.598 108.094 108.800 -0.181 0.000 2.529 64 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 64 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 64 G C 1.382 176.053 174.900 -0.382 0.000 1.177 64 G CA 1.305 46.200 45.100 -0.342 0.000 0.773 64 G HN 0.494 nan 8.290 nan 0.000 0.573 65 F N 1.568 121.392 119.950 -0.210 0.000 2.259 65 F HA 0.148 4.675 4.527 0.000 0.000 0.298 65 F C 3.048 178.784 175.800 -0.107 0.000 1.088 65 F CA 0.549 58.443 58.000 -0.176 0.000 1.358 65 F CB -0.087 38.783 39.000 -0.217 0.000 1.040 65 F HN 0.248 nan 8.300 nan 0.000 0.505 66 A N 0.808 123.667 122.820 0.065 0.000 1.873 66 A HA -0.213 4.107 4.320 0.000 0.000 0.218 66 A C 2.132 179.719 177.584 0.005 0.000 1.193 66 A CA 1.962 54.018 52.037 0.031 0.000 0.629 66 A CB -1.133 17.877 19.000 0.016 0.000 0.826 66 A HN 0.339 nan 8.150 nan 0.000 0.447 67 I N -0.959 119.596 120.570 -0.025 0.000 2.163 67 I HA -0.250 3.920 4.170 0.000 0.000 0.243 67 I C 2.397 178.495 176.117 -0.032 0.000 1.085 67 I CA 1.282 62.561 61.300 -0.035 0.000 1.347 67 I CB -0.311 37.656 38.000 -0.056 0.000 1.044 67 I HN 0.407 nan 8.210 nan 0.000 0.408 68 L N 0.265 121.461 121.223 -0.045 0.000 1.971 68 L HA -0.217 4.123 4.340 0.000 0.000 0.215 68 L C 2.521 179.399 176.870 0.013 0.000 1.072 68 L CA 1.865 56.690 54.840 -0.024 0.000 0.758 68 L CB -0.613 41.438 42.059 -0.013 0.000 0.889 68 L HN 0.030 nan 8.230 nan 0.000 0.433 69 V N 0.260 120.197 119.914 0.038 0.000 2.250 69 V HA -0.343 3.777 4.120 0.000 0.000 0.250 69 V C 2.642 178.742 176.094 0.011 0.000 1.060 69 V CA 2.091 64.408 62.300 0.028 0.000 1.030 69 V CB -1.903 29.938 31.823 0.030 0.000 0.643 69 V HN 0.677 nan 8.190 nan 0.000 0.445 70 G N -1.096 107.707 108.800 0.005 0.000 2.505 70 G HA2 -0.325 3.636 3.960 0.000 0.000 0.220 70 G HA3 -0.325 3.636 3.960 0.000 0.000 0.220 70 G C 1.487 176.386 174.900 -0.003 0.000 1.145 70 G CA 1.202 46.302 45.100 -0.000 0.000 0.761 70 G HN 0.612 nan 8.290 nan 0.000 0.571 71 Q N -0.257 119.539 119.800 -0.006 0.000 2.083 71 Q HA 0.076 4.416 4.340 0.000 0.000 0.198 71 Q C 2.709 178.707 176.000 -0.004 0.000 0.969 71 Q CA 0.743 56.541 55.803 -0.008 0.000 0.838 71 Q CB -0.162 28.567 28.738 -0.015 0.000 0.900 71 Q HN 0.545 nan 8.270 nan 0.000 0.436 72 I N 1.537 122.107 120.570 0.001 0.000 2.151 72 I HA -0.325 3.845 4.170 0.000 0.000 0.243 72 I C 1.740 177.858 176.117 0.002 0.000 1.080 72 I CA 1.244 62.546 61.300 0.004 0.000 1.339 72 I CB -0.439 37.567 38.000 0.010 0.000 1.039 72 I HN 0.163 nan 8.210 nan 0.000 0.409 73 D N 0.909 121.311 120.400 0.002 0.000 2.123 73 D HA -0.187 4.453 4.640 0.000 0.000 0.196 73 D C 1.814 178.113 176.300 -0.000 0.000 0.992 73 D CA 1.342 55.343 54.000 0.001 0.000 0.833 73 D CB -0.411 40.389 40.800 0.001 0.000 0.954 73 D HN 0.313 nan 8.370 nan 0.000 0.455 74 D N 0.209 120.608 120.400 -0.001 0.000 2.149 74 D HA -0.120 4.521 4.640 0.000 0.000 0.198 74 D C 1.947 178.246 176.300 -0.002 0.000 0.990 74 D CA 1.268 55.267 54.000 -0.002 0.000 0.839 74 D CB -0.195 40.603 40.800 -0.004 0.000 0.948 74 D HN 0.171 nan 8.370 nan 0.000 0.460 75 A N 0.652 123.472 122.820 -0.001 0.000 1.897 75 A HA -0.054 4.266 4.320 0.000 0.000 0.215 75 A C 2.380 179.964 177.584 0.000 0.000 1.181 75 A CA 0.498 52.535 52.037 -0.001 0.000 0.620 75 A CB -0.740 18.260 19.000 -0.000 0.000 0.821 75 A HN 0.179 nan 8.150 nan 0.000 0.443 76 L N -0.427 120.796 121.223 0.001 0.000 2.021 76 L HA -0.297 4.043 4.340 0.000 0.000 0.215 76 L C 2.703 179.573 176.870 0.000 0.000 1.074 76 L CA 2.370 57.211 54.840 0.001 0.000 0.760 76 L CB -0.410 41.649 42.059 0.001 0.000 0.889 76 L HN 0.543 nan 8.230 nan 0.000 0.433 77 K N 0.143 120.543 120.400 -0.000 0.000 2.063 77 K HA -0.208 4.112 4.320 0.000 0.000 0.208 77 K C 2.074 178.674 176.600 -0.000 0.000 1.048 77 K CA 1.395 57.682 56.287 -0.000 0.000 0.928 77 K CB -0.092 32.408 32.500 -0.001 0.000 0.713 77 K HN 0.257 nan 8.250 nan 0.000 0.442 78 L N 0.001 121.224 121.223 -0.000 0.000 2.109 78 L HA -0.071 4.269 4.340 0.000 0.000 0.207 78 L C 2.516 179.386 176.870 -0.000 0.000 1.086 78 L CA 0.961 55.800 54.840 -0.000 0.000 0.760 78 L CB -0.426 41.633 42.059 -0.001 0.000 0.910 78 L HN 0.306 nan 8.230 nan 0.000 0.437 79 A N -0.279 122.541 122.820 0.000 0.000 2.015 79 A HA -0.170 4.150 4.320 0.000 0.000 0.219 79 A C 2.036 179.620 177.584 0.001 0.000 1.163 79 A CA 1.350 53.388 52.037 0.001 0.000 0.646 79 A CB -0.441 18.560 19.000 0.001 0.000 0.806 79 A HN 0.416 nan 8.150 nan 0.000 0.448 80 N N 0.082 118.782 118.700 0.000 0.000 2.216 80 N HA -0.096 4.644 4.740 0.000 0.000 0.183 80 N C 0.978 176.488 175.510 0.000 0.000 1.017 80 N CA 1.130 54.180 53.050 0.000 0.000 0.861 80 N CB -0.177 38.310 38.487 0.000 0.000 0.986 80 N HN 0.642 nan 8.380 nan 0.000 0.428 81 E N 0.110 120.310 120.200 -0.000 0.000 2.485 81 E HA 0.076 4.426 4.350 0.000 0.000 0.194 81 E C 0.884 177.484 176.600 0.000 0.000 1.098 81 E CA 0.144 56.544 56.400 -0.000 0.000 0.878 81 E CB -0.095 29.605 29.700 -0.000 0.000 0.939 81 E HN 0.351 nan 8.360 nan 0.000 0.503 82 G N 2.311 111.111 108.800 0.000 0.000 2.184 82 G HA2 -0.350 3.610 3.960 0.000 0.000 0.264 82 G HA3 -0.350 3.610 3.960 0.000 0.000 0.264 82 G C 0.371 175.271 174.900 0.000 0.000 0.975 82 G CA 0.201 45.301 45.100 0.000 0.000 0.642 82 G HN 0.272 nan 8.290 nan 0.000 0.536 83 K N 1.133 121.533 120.400 0.000 0.000 2.737 83 K HA 0.419 4.739 4.320 0.000 0.000 0.251 83 K C 1.899 178.499 176.600 0.000 0.000 1.280 83 K CA -0.031 56.256 56.287 0.000 0.000 1.219 83 K CB 0.610 33.109 32.500 -0.000 0.000 1.587 83 K HN 0.183 nan 8.250 nan 0.000 0.279 84 V N 1.355 121.269 119.914 0.001 0.000 2.252 84 V HA -0.391 3.729 4.120 0.000 0.000 0.255 84 V C 2.384 178.479 176.094 0.001 0.000 1.071 84 V CA 1.936 64.237 62.300 0.001 0.000 1.050 84 V CB -0.347 31.477 31.823 0.001 0.000 0.654 84 V HN 0.609 nan 8.190 nan 0.000 0.448 85 K N -0.776 119.625 120.400 0.001 0.000 2.025 85 K HA -0.186 4.134 4.320 0.000 0.000 0.207 85 K C 2.185 178.785 176.600 0.000 0.000 1.049 85 K CA 1.709 57.996 56.287 0.000 0.000 0.933 85 K CB -0.188 32.312 32.500 0.000 0.000 0.714 85 K HN 0.585 nan 8.250 nan 0.000 0.438 86 E N -0.149 120.051 120.200 -0.000 0.000 2.204 86 E HA -0.166 4.184 4.350 0.000 0.000 0.195 86 E C 1.735 178.335 176.600 -0.001 0.000 0.990 86 E CA 0.900 57.299 56.400 -0.001 0.000 0.821 86 E CB 0.045 29.744 29.700 -0.001 0.000 0.750 86 E HN 0.307 nan 8.360 nan 0.000 0.477 87 A N 0.850 123.670 122.820 -0.000 0.000 1.935 87 A HA -0.138 4.182 4.320 0.000 0.000 0.214 87 A C 1.974 179.558 177.584 0.000 0.000 1.178 87 A CA 0.620 52.657 52.037 0.000 0.000 0.640 87 A CB -0.139 18.861 19.000 0.001 0.000 0.825 87 A HN 0.118 nan 8.150 nan 0.000 0.447 88 Q N -0.109 119.692 119.800 0.001 0.000 2.135 88 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 88 Q C 2.371 178.372 176.000 0.000 0.000 0.981 88 Q CA 1.374 57.178 55.803 0.001 0.000 0.856 88 Q CB -0.451 28.288 28.738 0.002 0.000 0.902 88 Q HN 0.666 nan 8.270 nan 0.000 0.425 89 A N 1.536 124.355 122.820 -0.001 0.000 1.865 89 A HA -0.190 4.130 4.320 0.000 0.000 0.217 89 A C 2.389 179.972 177.584 -0.003 0.000 1.191 89 A CA 1.809 53.845 52.037 -0.002 0.000 0.623 89 A CB -1.005 17.993 19.000 -0.002 0.000 0.826 89 A HN 0.414 nan 8.150 nan 0.000 0.444 90 A N -0.294 122.524 122.820 -0.003 0.000 1.908 90 A HA 0.098 4.419 4.320 0.000 0.000 0.218 90 A C 2.510 180.091 177.584 -0.005 0.000 1.181 90 A CA 2.364 54.398 52.037 -0.004 0.000 0.627 90 A CB -1.041 17.957 19.000 -0.004 0.000 0.818 90 A HN 1.130 nan 8.150 nan 0.000 0.445 91 A N -0.788 122.031 122.820 -0.002 0.000 1.877 91 A HA -0.148 4.172 4.320 0.000 0.000 0.216 91 A C 1.936 179.519 177.584 -0.003 0.000 1.186 91 A CA 1.745 53.781 52.037 -0.001 0.000 0.620 91 A CB -0.510 18.491 19.000 0.002 0.000 0.822 91 A HN 0.405 nan 8.150 nan 0.000 0.443 92 E N 0.024 120.223 120.200 -0.002 0.000 2.136 92 E HA -0.235 4.115 4.350 0.000 0.000 0.202 92 E C 2.188 178.783 176.600 -0.007 0.000 1.019 92 E CA 1.489 57.887 56.400 -0.003 0.000 0.819 92 E CB -0.292 29.407 29.700 -0.002 0.000 0.739 92 E HN 0.643 nan 8.360 nan 0.000 0.458 93 Q N -0.152 119.643 119.800 -0.010 0.000 2.119 93 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 93 Q C 2.606 178.592 176.000 -0.022 0.000 0.972 93 Q CA 0.424 56.218 55.803 -0.015 0.000 0.847 93 Q CB -0.273 28.457 28.738 -0.014 0.000 0.903 93 Q HN 0.378 nan 8.270 nan 0.000 0.433 94 L N 0.769 121.979 121.223 -0.021 0.000 2.054 94 L HA -0.318 4.022 4.340 0.000 0.000 0.220 94 L C 2.407 179.252 176.870 -0.042 0.000 1.081 94 L CA 1.743 56.565 54.840 -0.030 0.000 0.780 94 L CB -0.688 41.359 42.059 -0.019 0.000 0.893 94 L HN 0.216 nan 8.230 nan 0.000 0.438 95 K N -0.811 119.572 120.400 -0.028 0.000 2.173 95 K HA -0.204 4.116 4.320 0.000 0.000 0.207 95 K C 2.101 178.675 176.600 -0.043 0.000 1.046 95 K CA 1.930 58.201 56.287 -0.027 0.000 0.929 95 K CB -0.287 32.208 32.500 -0.009 0.000 0.720 95 K HN 0.296 nan 8.250 nan 0.000 0.453 96 T N 0.200 114.728 114.554 -0.042 0.000 2.652 96 T HA -0.143 4.207 4.350 0.000 0.000 0.267 96 T C 1.776 176.430 174.700 -0.077 0.000 1.039 96 T CA 1.942 64.013 62.100 -0.048 0.000 1.153 96 T CB -0.284 68.560 68.868 -0.039 0.000 0.863 96 T HN 0.318 nan 8.240 nan 0.000 0.428 97 T N 1.377 115.876 114.554 -0.092 0.000 2.720 97 T HA -0.145 4.205 4.350 0.000 0.000 0.268 97 T C 2.284 176.861 174.700 -0.205 0.000 1.037 97 T CA 1.450 63.470 62.100 -0.133 0.000 1.144 97 T CB -0.789 68.002 68.868 -0.127 0.000 0.864 97 T HN 0.499 nan 8.240 nan 0.000 0.444 98 C N 1.801 120.972 119.300 -0.215 0.000 2.388 98 C HA -0.133 4.327 4.460 0.000 0.000 0.277 98 C C 2.631 177.353 174.990 -0.447 0.000 1.210 98 C CA 0.695 59.486 59.018 -0.378 0.000 1.743 98 C CB -1.637 25.959 27.740 -0.240 0.000 2.047 98 C HN 0.651 nan 8.230 nan 0.000 0.458 99 N N 1.403 119.998 118.700 -0.176 0.000 2.036 99 N HA -0.160 4.580 4.740 0.000 0.000 0.195 99 N C 1.965 177.435 175.510 -0.067 0.000 1.037 99 N CA 1.441 54.460 53.050 -0.052 0.000 0.855 99 N CB -0.349 38.132 38.487 -0.009 0.000 1.033 99 N HN 0.539 nan 8.380 nan 0.000 0.423 100 A N 0.525 123.288 122.820 -0.096 0.000 1.927 100 A HA -0.276 4.044 4.320 0.000 0.000 0.220 100 A C 2.541 180.067 177.584 -0.096 0.000 1.185 100 A CA 1.798 53.783 52.037 -0.086 0.000 0.639 100 A CB -1.271 17.677 19.000 -0.087 0.000 0.820 100 A HN 0.637 nan 8.150 nan 0.000 0.451 101 C N -1.498 117.728 119.300 -0.122 0.000 2.492 101 C HA 0.078 4.538 4.460 0.000 0.000 0.279 101 C C 2.445 177.481 174.990 0.077 0.000 1.335 101 C CA 0.963 59.954 59.018 -0.045 0.000 1.734 101 C CB -1.517 26.129 27.740 -0.157 0.000 2.027 101 C HN 0.734 nan 8.230 nan 0.000 0.496 102 H N -0.304 118.770 119.070 0.006 0.000 2.353 102 H HA -0.156 4.400 4.556 0.000 0.000 0.300 102 H C 2.399 177.716 175.328 -0.018 0.000 1.090 102 H CA 1.637 57.701 56.048 0.026 0.000 1.327 102 H CB 0.028 29.802 29.762 0.020 0.000 1.383 102 H HN 0.392 nan 8.280 nan 0.000 0.508 103 Q N 1.170 121.009 119.800 0.065 0.000 2.062 103 Q HA -0.174 4.167 4.340 0.000 0.000 0.209 103 Q C 2.079 178.012 176.000 -0.112 0.000 0.996 103 Q CA 1.589 57.376 55.803 -0.027 0.000 0.859 103 Q CB -0.207 28.497 28.738 -0.057 0.000 0.920 103 Q HN 0.506 nan 8.270 nan 0.000 0.415 104 K N -1.406 118.836 120.400 -0.264 0.000 2.116 104 K HA -0.067 4.253 4.320 0.000 0.000 0.203 104 K C 1.291 177.549 176.600 -0.570 0.000 1.052 104 K CA 1.111 57.021 56.287 -0.628 0.000 0.952 104 K CB 0.172 31.940 32.500 -1.220 0.000 0.729 104 K HN 0.321 nan 8.250 nan 0.000 0.446 105 Y N -0.941 119.419 120.300 0.100 0.000 2.610 105 Y HA 0.210 4.760 4.550 0.000 0.000 0.254 105 Y C 0.888 176.844 175.900 0.093 0.000 1.110 105 Y CA -0.830 57.328 58.100 0.095 0.000 1.238 105 Y CB 0.763 39.317 38.460 0.156 0.000 1.322 105 Y HN -0.139 nan 8.280 nan 0.000 0.547 106 R N 0.000 120.625 120.500 0.209 0.000 2.786 106 R HA 0.000 4.340 4.340 0.000 0.000 0.208 106 R CA 0.000 56.175 56.100 0.126 0.000 0.921 106 R CB 0.000 30.329 30.300 0.049 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535