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 1x3o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEQEIFEKV KAVIADKLQV EPEKVTLEAR FIEDLGADSL DTVELIMGLE DATA SEQUENCE DEFGLEISDE EAEKIRTVKD AVEYIKAKLG 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 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.339 55.300 0.066 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 T N -2.109 112.480 114.554 0.058 0.000 2.849 2 T HA 0.257 4.605 4.350 -0.003 0.000 0.284 2 T C 0.779 175.518 174.700 0.065 0.000 1.004 2 T CA -0.332 61.798 62.100 0.049 0.000 1.021 2 T CB 1.497 70.394 68.868 0.048 0.000 1.013 2 T HN 0.866 nan 8.240 nan 0.000 0.527 3 E N 0.174 120.404 120.200 0.050 0.000 2.153 3 E HA -0.257 4.091 4.350 -0.003 0.000 0.194 3 E C 2.108 178.778 176.600 0.116 0.000 0.988 3 E CA 1.183 57.621 56.400 0.063 0.000 0.811 3 E CB -0.091 29.626 29.700 0.029 0.000 0.746 3 E HN 0.827 nan 8.360 nan 0.000 0.466 4 Q N 0.398 120.258 119.800 0.101 0.000 2.050 4 Q HA -0.236 4.102 4.340 -0.003 0.000 0.202 4 Q C 1.793 177.915 176.000 0.204 0.000 0.980 4 Q CA 1.908 57.799 55.803 0.146 0.000 0.840 4 Q CB 0.015 28.807 28.738 0.090 0.000 0.898 4 Q HN 0.384 nan 8.270 nan 0.000 0.424 5 E N 0.271 120.560 120.200 0.149 0.000 2.106 5 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 5 E C 2.061 178.780 176.600 0.199 0.000 0.984 5 E CA 1.110 57.599 56.400 0.147 0.000 0.806 5 E CB -0.062 29.706 29.700 0.113 0.000 0.750 5 E HN 0.449 nan 8.360 nan 0.000 0.458 6 I N 0.608 121.308 120.570 0.217 0.000 2.226 6 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 6 I C 2.283 178.569 176.117 0.282 0.000 1.100 6 I CA 0.892 62.353 61.300 0.269 0.000 1.374 6 I CB -0.224 37.841 38.000 0.110 0.000 1.057 6 I HN 0.087 nan 8.210 nan 0.000 0.413 7 F N 2.228 122.246 119.950 0.112 0.000 2.095 7 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 7 F C 2.529 178.397 175.800 0.115 0.000 1.104 7 F CA 1.754 59.815 58.000 0.101 0.000 1.232 7 F CB -0.290 38.750 39.000 0.066 0.000 0.987 7 F HN 0.009 nan 8.300 nan 0.000 0.475 8 E N 0.783 121.006 120.200 0.038 0.000 2.085 8 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 8 E C 2.184 178.728 176.600 -0.093 0.000 0.994 8 E CA 1.545 57.893 56.400 -0.087 0.000 0.801 8 E CB -0.412 29.319 29.700 0.052 0.000 0.743 8 E HN 0.531 nan 8.360 nan 0.000 0.453 9 K N 0.339 120.756 120.400 0.029 0.000 2.103 9 K HA -0.039 4.279 4.320 -0.003 0.000 0.204 9 K C 2.287 178.917 176.600 0.050 0.000 1.052 9 K CA 0.786 57.079 56.287 0.011 0.000 0.945 9 K CB -0.058 32.435 32.500 -0.011 0.000 0.722 9 K HN -0.065 nan 8.250 nan 0.000 0.443 10 V N 2.087 122.101 119.914 0.167 0.000 2.343 10 V HA -0.272 3.846 4.120 -0.003 0.000 0.247 10 V C 2.380 178.444 176.094 -0.050 0.000 1.051 10 V CA 1.690 64.073 62.300 0.137 0.000 1.036 10 V CB -0.375 31.530 31.823 0.137 0.000 0.654 10 V HN 0.330 nan 8.190 nan 0.000 0.451 11 K N 0.127 120.379 120.400 -0.246 0.000 2.032 11 K HA -0.220 4.098 4.320 -0.003 0.000 0.209 11 K C 2.189 178.700 176.600 -0.148 0.000 1.048 11 K CA 1.712 57.825 56.287 -0.290 0.000 0.927 11 K CB -0.340 31.828 32.500 -0.553 0.000 0.712 11 K HN 0.436 nan 8.250 nan 0.000 0.441 12 A N 0.583 123.327 122.820 -0.127 0.000 1.902 12 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 12 A C 2.245 179.785 177.584 -0.074 0.000 1.181 12 A CA 1.662 53.647 52.037 -0.088 0.000 0.623 12 A CB -0.628 18.321 19.000 -0.085 0.000 0.818 12 A HN 0.185 nan 8.150 nan 0.000 0.443 13 V N 0.237 120.111 119.914 -0.066 0.000 2.295 13 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 13 V C 2.429 178.481 176.094 -0.071 0.000 1.049 13 V CA 2.072 64.337 62.300 -0.059 0.000 1.024 13 V CB -0.669 31.139 31.823 -0.025 0.000 0.648 13 V HN 0.575 nan 8.190 nan 0.000 0.447 14 I N 0.366 120.892 120.570 -0.073 0.000 2.226 14 I HA -0.228 3.940 4.170 -0.003 0.000 0.245 14 I C 2.692 178.771 176.117 -0.063 0.000 1.100 14 I CA 1.428 62.674 61.300 -0.089 0.000 1.374 14 I CB -0.640 37.328 38.000 -0.052 0.000 1.057 14 I HN 0.289 nan 8.210 nan 0.000 0.413 15 A N 0.640 123.430 122.820 -0.051 0.000 1.908 15 A HA -0.325 3.993 4.320 -0.003 0.000 0.218 15 A C 1.976 179.537 177.584 -0.038 0.000 1.181 15 A CA 2.507 54.522 52.037 -0.037 0.000 0.627 15 A CB -0.770 18.207 19.000 -0.038 0.000 0.818 15 A HN 0.498 nan 8.150 nan 0.000 0.445 16 D N -0.721 119.650 120.400 -0.047 0.000 2.077 16 D HA -0.146 4.492 4.640 -0.003 0.000 0.196 16 D C 1.924 178.196 176.300 -0.046 0.000 0.986 16 D CA 1.552 55.525 54.000 -0.044 0.000 0.829 16 D CB -0.061 40.709 40.800 -0.049 0.000 0.983 16 D HN 0.173 nan 8.370 nan 0.000 0.453 17 K N -0.421 119.943 120.400 -0.060 0.000 2.097 17 K HA -0.056 4.263 4.320 -0.003 0.000 0.206 17 K C 1.832 178.395 176.600 -0.061 0.000 1.049 17 K CA 0.586 56.834 56.287 -0.065 0.000 0.933 17 K CB -0.290 32.156 32.500 -0.089 0.000 0.717 17 K HN 0.263 nan 8.250 nan 0.000 0.442 18 L N 1.045 122.231 121.223 -0.061 0.000 2.592 18 L HA 0.113 4.451 4.340 -0.003 0.000 0.227 18 L C 0.075 176.931 176.870 -0.024 0.000 1.127 18 L CA 0.465 55.279 54.840 -0.044 0.000 0.884 18 L CB -0.334 41.700 42.059 -0.042 0.000 1.065 18 L HN 0.133 nan 8.230 nan 0.000 0.457 19 Q N 0.358 120.143 119.800 -0.025 0.000 2.452 19 Q HA -0.152 4.187 4.340 -0.003 0.000 0.318 19 Q C -0.451 175.544 176.000 -0.008 0.000 1.386 19 Q CA 0.931 56.724 55.803 -0.016 0.000 0.872 19 Q CB -1.849 26.881 28.738 -0.014 0.000 1.151 19 Q HN 0.343 nan 8.270 nan 0.000 0.417 20 V N -2.909 117.002 119.914 -0.006 0.000 2.864 20 V HA 0.655 4.773 4.120 -0.003 0.000 0.314 20 V C 0.497 176.592 176.094 0.002 0.000 1.073 20 V CA -1.196 61.107 62.300 0.004 0.000 0.956 20 V CB 2.519 34.352 31.823 0.016 0.000 1.023 20 V HN 0.033 nan 8.190 nan 0.000 0.435 21 E N 2.961 123.166 120.200 0.007 0.000 2.384 21 E HA 0.198 4.546 4.350 -0.003 0.000 0.266 21 E C -1.841 174.765 176.600 0.009 0.000 1.012 21 E CA -1.826 54.578 56.400 0.007 0.000 0.901 21 E CB 1.405 31.112 29.700 0.011 0.000 0.967 21 E HN 0.531 nan 8.360 nan 0.000 0.435 22 P HA -0.187 nan 4.420 nan 0.000 0.217 22 P C 0.613 177.926 177.300 0.022 0.000 1.148 22 P CA 1.331 64.429 63.100 -0.004 0.000 0.834 22 P CB 0.346 32.039 31.700 -0.012 0.000 0.783 23 E N -0.411 119.808 120.200 0.031 0.000 2.209 23 E HA -0.163 4.185 4.350 -0.003 0.000 0.196 23 E C 1.604 178.239 176.600 0.057 0.000 0.993 23 E CA 1.111 57.539 56.400 0.047 0.000 0.819 23 E CB -0.569 29.152 29.700 0.036 0.000 0.745 23 E HN 0.335 nan 8.360 nan 0.000 0.477 24 K N 0.080 120.509 120.400 0.049 0.000 2.418 24 K HA 0.079 4.397 4.320 -0.003 0.000 0.195 24 K C -0.066 176.581 176.600 0.077 0.000 1.035 24 K CA 0.196 56.517 56.287 0.056 0.000 1.003 24 K CB 0.622 33.148 32.500 0.045 0.000 0.793 24 K HN -0.036 nan 8.250 nan 0.000 0.494 25 V N 3.628 123.591 119.914 0.081 0.000 2.071 25 V HA -0.006 4.113 4.120 -0.003 0.000 0.254 25 V C 0.555 176.768 176.094 0.198 0.000 1.456 25 V CA -0.249 62.115 62.300 0.107 0.000 1.383 25 V CB -0.850 30.996 31.823 0.038 0.000 1.433 25 V HN 0.279 nan 8.190 nan 0.000 0.499 26 T N 0.034 114.706 114.554 0.196 0.000 2.816 26 T HA 0.335 4.683 4.350 -0.003 0.000 0.282 26 T C 1.113 175.971 174.700 0.264 0.000 0.993 26 T CA -0.552 61.686 62.100 0.230 0.000 0.994 26 T CB 1.394 70.330 68.868 0.113 0.000 1.025 26 T HN 0.167 nan 8.240 nan 0.000 0.529 27 L N 0.542 121.860 121.223 0.159 0.000 2.042 27 L HA -0.008 4.330 4.340 -0.003 0.000 0.210 27 L C 2.222 179.127 176.870 0.059 0.000 1.076 27 L CA 1.834 56.728 54.840 0.090 0.000 0.749 27 L CB -0.936 41.044 42.059 -0.131 0.000 0.893 27 L HN 0.696 nan 8.230 nan 0.000 0.432 28 E N 0.195 120.408 120.200 0.023 0.000 2.479 28 E HA 0.234 4.582 4.350 -0.003 0.000 0.193 28 E C 0.828 177.415 176.600 -0.023 0.000 1.049 28 E CA 0.536 56.929 56.400 -0.011 0.000 0.870 28 E CB -0.422 29.267 29.700 -0.018 0.000 0.944 28 E HN 0.476 nan 8.360 nan 0.000 0.492 29 A N 1.966 124.795 122.820 0.015 0.000 2.546 29 A HA 0.073 4.391 4.320 -0.003 0.000 0.243 29 A C 0.219 177.749 177.584 -0.090 0.000 1.063 29 A CA 0.126 52.168 52.037 0.008 0.000 0.757 29 A CB -0.066 18.982 19.000 0.080 0.000 0.991 29 A HN 0.035 nan 8.150 nan 0.000 0.503 30 R N 2.081 122.526 120.500 -0.091 0.000 2.297 30 R HA 0.356 4.695 4.340 -0.003 0.000 0.308 30 R C -0.063 176.212 176.300 -0.042 0.000 1.029 30 R CA -0.542 55.449 56.100 -0.182 0.000 0.929 30 R CB 0.405 30.644 30.300 -0.102 0.000 1.046 30 R HN 0.718 nan 8.270 nan 0.000 0.461 31 F N 1.440 121.396 119.950 0.012 0.000 2.120 31 F HA -0.227 4.299 4.527 -0.002 0.000 0.300 31 F C 1.848 177.651 175.800 0.005 0.000 1.095 31 F CA 1.162 59.167 58.000 0.008 0.000 1.249 31 F CB -0.572 38.429 39.000 0.002 0.000 0.995 31 F HN 0.484 nan 8.300 nan 0.000 0.480 32 I N -0.392 120.282 120.570 0.174 0.000 2.260 32 I HA -0.169 3.999 4.170 -0.003 0.000 0.237 32 I C 2.219 178.372 176.117 0.059 0.000 1.075 32 I CA 1.071 62.430 61.300 0.098 0.000 1.376 32 I CB -0.476 37.565 38.000 0.068 0.000 1.107 32 I HN -0.044 nan 8.210 nan 0.000 0.420 33 E N 0.904 121.124 120.200 0.034 0.000 2.110 33 E HA -0.199 4.150 4.350 -0.003 0.000 0.193 33 E C 1.504 178.119 176.600 0.025 0.000 0.988 33 E CA 1.267 57.679 56.400 0.020 0.000 0.804 33 E CB -0.038 29.664 29.700 0.003 0.000 0.745 33 E HN 0.455 nan 8.360 nan 0.000 0.458 34 D N -0.749 119.670 120.400 0.033 0.000 2.394 34 D HA 0.081 4.719 4.640 -0.003 0.000 0.226 34 D C 1.496 177.831 176.300 0.058 0.000 0.990 34 D CA 0.505 54.528 54.000 0.039 0.000 0.902 34 D CB 0.362 41.182 40.800 0.033 0.000 1.038 34 D HN 0.160 nan 8.370 nan 0.000 0.499 35 L N -0.074 121.201 121.223 0.087 0.000 2.640 35 L HA 0.300 4.639 4.340 -0.003 0.000 0.230 35 L C 1.150 178.062 176.870 0.069 0.000 1.123 35 L CA 0.123 55.017 54.840 0.090 0.000 0.900 35 L CB 0.304 42.447 42.059 0.141 0.000 1.146 35 L HN 0.017 nan 8.230 nan 0.000 0.484 36 G N 1.321 110.159 108.800 0.063 0.000 2.225 36 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.267 36 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.267 36 G C 0.475 175.400 174.900 0.042 0.000 1.024 36 G CA 0.224 45.351 45.100 0.045 0.000 0.784 36 G HN 0.523 nan 8.290 nan 0.000 0.507 37 A N 0.193 123.049 122.820 0.060 0.000 2.520 37 A HA 0.506 4.824 4.320 -0.003 0.000 0.245 37 A C 0.774 178.375 177.584 0.029 0.000 1.072 37 A CA 0.823 52.883 52.037 0.037 0.000 0.761 37 A CB 0.255 19.285 19.000 0.049 0.000 1.004 37 A HN 0.919 nan 8.150 nan 0.000 0.499 38 D N 1.450 121.856 120.400 0.011 0.000 2.564 38 D HA 0.388 5.026 4.640 -0.003 0.000 0.273 38 D C 1.051 177.353 176.300 0.002 0.000 1.192 38 D CA 0.033 54.038 54.000 0.009 0.000 1.080 38 D CB -0.027 40.775 40.800 0.004 0.000 1.160 38 D HN 0.200 nan 8.370 nan 0.000 0.607 39 S N -0.925 114.776 115.700 0.001 0.000 2.359 39 S HA -0.162 4.306 4.470 -0.003 0.000 0.224 39 S C 1.696 176.289 174.600 -0.011 0.000 1.035 39 S CA 1.084 59.283 58.200 -0.002 0.000 1.018 39 S CB -0.495 62.704 63.200 -0.001 0.000 0.876 39 S HN 0.523 nan 8.310 nan 0.000 0.448 40 L N 2.337 123.552 121.223 -0.013 0.000 2.046 40 L HA -0.119 4.220 4.340 -0.003 0.000 0.208 40 L C 1.517 178.369 176.870 -0.030 0.000 1.077 40 L CA 1.888 56.716 54.840 -0.019 0.000 0.747 40 L CB -0.822 41.228 42.059 -0.016 0.000 0.896 40 L HN 0.104 nan 8.230 nan 0.000 0.432 41 D N -1.102 119.279 120.400 -0.032 0.000 2.144 41 D HA -0.154 4.484 4.640 -0.003 0.000 0.199 41 D C 2.036 178.290 176.300 -0.078 0.000 0.984 41 D CA 1.754 55.723 54.000 -0.052 0.000 0.834 41 D CB -0.241 40.532 40.800 -0.044 0.000 0.955 41 D HN 0.385 nan 8.370 nan 0.000 0.465 42 T N 0.583 115.103 114.554 -0.057 0.000 2.708 42 T HA -0.123 4.225 4.350 -0.003 0.000 0.266 42 T C 2.083 176.740 174.700 -0.071 0.000 1.037 42 T CA 0.889 62.950 62.100 -0.065 0.000 1.146 42 T CB -0.418 68.440 68.868 -0.016 0.000 0.865 42 T HN -0.002 nan 8.240 nan 0.000 0.435 43 V N 1.352 121.238 119.914 -0.048 0.000 2.453 43 V HA -0.086 4.032 4.120 -0.003 0.000 0.247 43 V C 2.447 178.510 176.094 -0.051 0.000 1.048 43 V CA 1.612 63.887 62.300 -0.042 0.000 1.049 43 V CB -0.376 31.431 31.823 -0.027 0.000 0.672 43 V HN 0.360 nan 8.190 nan 0.000 0.457 44 E N -0.161 120.005 120.200 -0.057 0.000 2.106 44 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 44 E C 2.035 178.588 176.600 -0.079 0.000 0.984 44 E CA 1.390 57.755 56.400 -0.058 0.000 0.806 44 E CB -0.308 29.359 29.700 -0.055 0.000 0.750 44 E HN 0.544 nan 8.360 nan 0.000 0.458 45 L N 1.019 122.169 121.223 -0.121 0.000 2.027 45 L HA -0.120 4.218 4.340 -0.003 0.000 0.206 45 L C 2.079 178.871 176.870 -0.130 0.000 1.074 45 L CA 1.286 56.020 54.840 -0.176 0.000 0.745 45 L CB -0.507 41.349 42.059 -0.338 0.000 0.898 45 L HN 0.003 nan 8.230 nan 0.000 0.433 46 I N -0.566 119.939 120.570 -0.108 0.000 2.179 46 I HA -0.309 3.859 4.170 -0.003 0.000 0.242 46 I C 2.598 178.701 176.117 -0.024 0.000 1.088 46 I CA 1.690 62.953 61.300 -0.063 0.000 1.357 46 I CB -1.006 36.962 38.000 -0.054 0.000 1.051 46 I HN 0.359 nan 8.210 nan 0.000 0.409 47 M N 0.135 119.719 119.600 -0.027 0.000 2.159 47 M HA -0.129 4.349 4.480 -0.003 0.000 0.263 47 M C 2.264 178.561 176.300 -0.004 0.000 1.063 47 M CA 1.838 57.132 55.300 -0.010 0.000 1.110 47 M CB -0.771 31.818 32.600 -0.017 0.000 1.374 47 M HN 0.316 nan 8.290 nan 0.000 0.411 48 G N 0.299 109.087 108.800 -0.021 0.000 2.422 48 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.218 48 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.218 48 G C 1.474 176.386 174.900 0.019 0.000 1.146 48 G CA 0.521 45.608 45.100 -0.021 0.000 0.769 48 G HN 0.350 nan 8.290 nan 0.000 0.547 49 L N -0.072 121.191 121.223 0.067 0.000 2.109 49 L HA 0.009 4.347 4.340 -0.003 0.000 0.207 49 L C 2.851 179.873 176.870 0.255 0.000 1.086 49 L CA 0.972 55.945 54.840 0.221 0.000 0.760 49 L CB -0.356 41.815 42.059 0.188 0.000 0.910 49 L HN 0.282 nan 8.230 nan 0.000 0.437 50 E N 0.063 120.344 120.200 0.135 0.000 2.072 50 E HA -0.200 4.148 4.350 -0.003 0.000 0.191 50 E C 1.661 178.313 176.600 0.087 0.000 0.985 50 E CA 1.192 57.665 56.400 0.121 0.000 0.801 50 E CB -0.002 29.739 29.700 0.070 0.000 0.750 50 E HN 0.483 nan 8.360 nan 0.000 0.452 51 D N 0.584 121.007 120.400 0.038 0.000 2.117 51 D HA -0.154 4.484 4.640 -0.003 0.000 0.198 51 D C 1.956 178.227 176.300 -0.047 0.000 0.982 51 D CA 0.982 54.980 54.000 -0.003 0.000 0.828 51 D CB -0.107 40.679 40.800 -0.022 0.000 0.967 51 D HN 0.068 nan 8.370 nan 0.000 0.464 52 E N 0.088 120.228 120.200 -0.101 0.000 2.072 52 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 52 E C 1.347 177.678 176.600 -0.448 0.000 0.985 52 E CA 1.030 57.241 56.400 -0.315 0.000 0.801 52 E CB -0.260 29.160 29.700 -0.468 0.000 0.750 52 E HN 0.227 nan 8.360 nan 0.000 0.452 53 F N -1.005 118.954 119.950 0.016 0.000 2.695 53 F HA 0.362 4.888 4.527 -0.001 0.000 0.303 53 F C 1.579 177.393 175.800 0.023 0.000 1.091 53 F CA 0.417 58.431 58.000 0.024 0.000 1.300 53 F CB 0.678 39.703 39.000 0.042 0.000 1.071 53 F HN 0.170 nan 8.300 nan 0.000 0.578 54 G N 1.390 110.272 108.800 0.137 0.000 2.179 54 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.257 54 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.257 54 G C -0.061 174.904 174.900 0.107 0.000 1.010 54 G CA 0.591 45.746 45.100 0.093 0.000 0.736 54 G HN 0.338 nan 8.290 nan 0.000 0.513 55 L N -3.811 117.500 121.223 0.146 0.000 2.347 55 L HA 1.064 5.402 4.340 -0.003 0.000 0.268 55 L C -0.091 176.848 176.870 0.115 0.000 1.019 55 L CA -1.724 53.191 54.840 0.125 0.000 0.806 55 L CB 0.772 42.917 42.059 0.143 0.000 1.339 55 L HN -0.074 nan 8.230 nan 0.000 0.463 56 E N 1.034 121.301 120.200 0.111 0.000 2.191 56 E HA 0.560 4.908 4.350 -0.003 0.000 0.263 56 E C -1.170 175.508 176.600 0.129 0.000 0.881 56 E CA -0.125 56.332 56.400 0.095 0.000 0.757 56 E CB 2.278 32.019 29.700 0.068 0.000 1.147 56 E HN 0.591 nan 8.360 nan 0.000 0.414 57 I N 2.137 122.763 120.570 0.093 0.000 2.362 57 I HA 0.132 4.301 4.170 -0.003 0.000 0.289 57 I C 0.766 176.894 176.117 0.018 0.000 0.994 57 I CA -0.700 60.634 61.300 0.056 0.000 1.158 57 I CB 1.439 39.399 38.000 -0.066 0.000 1.315 57 I HN 0.351 nan 8.210 nan 0.000 0.451 58 S N 2.899 118.617 115.700 0.030 0.000 2.584 58 S HA 0.076 4.544 4.470 -0.003 0.000 0.270 58 S C 0.670 175.265 174.600 -0.010 0.000 1.346 58 S CA -0.522 57.688 58.200 0.017 0.000 1.018 58 S CB 1.055 64.273 63.200 0.030 0.000 0.899 58 S HN 0.565 nan 8.310 nan 0.000 0.542 59 D N 1.605 122.002 120.400 -0.005 0.000 2.182 59 D HA -0.085 4.553 4.640 -0.003 0.000 0.201 59 D C 1.743 178.035 176.300 -0.014 0.000 0.986 59 D CA 1.693 55.687 54.000 -0.011 0.000 0.847 59 D CB -0.322 40.476 40.800 -0.004 0.000 0.942 59 D HN 0.760 nan 8.370 nan 0.000 0.467 60 E N 0.899 121.095 120.200 -0.007 0.000 2.017 60 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 60 E C 2.053 178.642 176.600 -0.018 0.000 0.997 60 E CA 0.975 57.372 56.400 -0.005 0.000 0.804 60 E CB -0.259 29.445 29.700 0.007 0.000 0.757 60 E HN 0.404 nan 8.360 nan 0.000 0.448 61 E N 0.627 120.811 120.200 -0.027 0.000 2.085 61 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 61 E C 2.102 178.618 176.600 -0.140 0.000 0.994 61 E CA 1.022 57.377 56.400 -0.074 0.000 0.801 61 E CB -0.259 29.389 29.700 -0.087 0.000 0.743 61 E HN 0.286 nan 8.360 nan 0.000 0.453 62 A N 1.712 124.459 122.820 -0.122 0.000 1.908 62 A HA -0.273 4.045 4.320 -0.003 0.000 0.218 62 A C 1.915 179.473 177.584 -0.044 0.000 1.181 62 A CA 1.664 53.640 52.037 -0.102 0.000 0.627 62 A CB -0.538 18.422 19.000 -0.066 0.000 0.818 62 A HN 0.206 nan 8.150 nan 0.000 0.445 63 E N -0.422 119.762 120.200 -0.027 0.000 2.267 63 E HA -0.170 4.178 4.350 -0.003 0.000 0.197 63 E C 1.366 177.963 176.600 -0.006 0.000 0.998 63 E CA 0.965 57.361 56.400 -0.006 0.000 0.830 63 E CB -0.031 29.666 29.700 -0.005 0.000 0.751 63 E HN 0.401 nan 8.360 nan 0.000 0.491 64 K N 0.231 120.617 120.400 -0.023 0.000 2.379 64 K HA 0.127 4.445 4.320 -0.003 0.000 0.194 64 K C 0.702 177.287 176.600 -0.026 0.000 1.031 64 K CA 0.200 56.474 56.287 -0.021 0.000 1.037 64 K CB 0.463 32.952 32.500 -0.019 0.000 0.824 64 K HN 0.166 nan 8.250 nan 0.000 0.516 65 I N 2.256 122.814 120.570 -0.020 0.000 2.278 65 I HA 0.126 4.294 4.170 -0.003 0.000 0.296 65 I C 1.229 177.364 176.117 0.030 0.000 1.121 65 I CA 0.016 61.323 61.300 0.011 0.000 1.267 65 I CB 0.461 38.488 38.000 0.046 0.000 1.447 65 I HN -0.045 nan 8.210 nan 0.000 0.509 66 R N 2.415 122.828 120.500 -0.145 0.000 2.206 66 R HA 0.084 4.422 4.340 -0.003 0.000 0.198 66 R C 0.728 176.555 176.300 -0.788 0.000 0.986 66 R CA 0.574 56.501 56.100 -0.289 0.000 1.029 66 R CB 0.377 30.578 30.300 -0.163 0.000 0.966 66 R HN 0.671 nan 8.270 nan 0.000 0.487 67 T N -3.565 110.567 114.554 -0.704 0.000 2.926 67 T HA 0.260 4.608 4.350 -0.003 0.000 0.289 67 T C 1.234 175.590 174.700 -0.574 0.000 1.054 67 T CA -0.892 60.777 62.100 -0.719 0.000 1.015 67 T CB 1.891 70.584 68.868 -0.292 0.000 1.167 67 T HN -0.254 nan 8.240 nan 0.000 0.526 68 V N 1.099 120.875 119.914 -0.230 0.000 2.343 68 V HA -0.108 4.011 4.120 -0.003 0.000 0.247 68 V C 2.853 179.026 176.094 0.133 0.000 1.051 68 V CA 2.176 64.566 62.300 0.150 0.000 1.036 68 V CB -0.859 31.118 31.823 0.257 0.000 0.654 68 V HN 1.015 nan 8.190 nan 0.000 0.451 69 K N -0.024 120.408 120.400 0.052 0.000 2.063 69 K HA -0.248 4.070 4.320 -0.003 0.000 0.208 69 K C 1.856 178.480 176.600 0.039 0.000 1.048 69 K CA 2.006 58.321 56.287 0.047 0.000 0.928 69 K CB -0.262 32.237 32.500 -0.002 0.000 0.713 69 K HN 0.444 nan 8.250 nan 0.000 0.442 70 D N 0.382 120.779 120.400 -0.005 0.000 2.123 70 D HA -0.168 4.470 4.640 -0.003 0.000 0.196 70 D C 1.779 178.132 176.300 0.088 0.000 0.992 70 D CA 1.444 55.454 54.000 0.017 0.000 0.833 70 D CB -0.223 40.553 40.800 -0.040 0.000 0.954 70 D HN 0.392 nan 8.370 nan 0.000 0.455 71 A N 0.602 123.497 122.820 0.124 0.000 1.873 71 A HA -0.116 4.202 4.320 -0.003 0.000 0.215 71 A C 2.575 180.236 177.584 0.129 0.000 1.186 71 A CA 1.182 53.319 52.037 0.168 0.000 0.616 71 A CB -0.778 18.382 19.000 0.268 0.000 0.823 71 A HN 0.135 nan 8.150 nan 0.000 0.442 72 V N 0.523 120.512 119.914 0.124 0.000 2.287 72 V HA -0.235 3.884 4.120 -0.003 0.000 0.248 72 V C 2.590 178.711 176.094 0.045 0.000 1.053 72 V CA 2.207 64.560 62.300 0.088 0.000 1.027 72 V CB -0.748 31.173 31.823 0.163 0.000 0.646 72 V HN 0.532 nan 8.190 nan 0.000 0.447 73 E N -0.693 119.544 120.200 0.062 0.000 2.077 73 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 73 E C 2.029 178.652 176.600 0.038 0.000 0.989 73 E CA 1.635 58.057 56.400 0.038 0.000 0.800 73 E CB -0.457 29.267 29.700 0.040 0.000 0.746 73 E HN 0.781 nan 8.360 nan 0.000 0.452 74 Y N 1.490 121.769 120.300 -0.036 0.000 2.114 74 Y HA -0.194 4.354 4.550 -0.003 0.000 0.284 74 Y C 2.250 178.102 175.900 -0.080 0.000 1.143 74 Y CA 1.605 59.679 58.100 -0.043 0.000 1.135 74 Y CB -0.361 38.083 38.460 -0.027 0.000 0.980 74 Y HN -0.092 nan 8.280 nan 0.000 0.499 75 I N 0.448 120.997 120.570 -0.035 0.000 2.226 75 I HA -0.325 3.844 4.170 -0.003 0.000 0.245 75 I C 2.539 178.516 176.117 -0.235 0.000 1.100 75 I CA 1.939 63.099 61.300 -0.233 0.000 1.374 75 I CB -0.490 37.243 38.000 -0.444 0.000 1.057 75 I HN 0.187 nan 8.210 nan 0.000 0.413 76 K N 1.359 121.669 120.400 -0.150 0.000 2.097 76 K HA -0.178 4.140 4.320 -0.003 0.000 0.206 76 K C 2.171 178.703 176.600 -0.113 0.000 1.049 76 K CA 1.427 57.653 56.287 -0.101 0.000 0.933 76 K CB -0.081 32.389 32.500 -0.049 0.000 0.717 76 K HN 0.300 nan 8.250 nan 0.000 0.442 77 A N 1.547 124.278 122.820 -0.148 0.000 1.873 77 A HA -0.138 4.180 4.320 -0.003 0.000 0.215 77 A C 1.909 179.381 177.584 -0.187 0.000 1.186 77 A CA 1.365 53.310 52.037 -0.153 0.000 0.616 77 A CB -0.323 18.578 19.000 -0.165 0.000 0.823 77 A HN 0.180 nan 8.150 nan 0.000 0.442 78 K N -0.068 120.157 120.400 -0.292 0.000 1.985 78 K HA -0.042 4.277 4.320 -0.003 0.000 0.210 78 K C 1.974 178.490 176.600 -0.141 0.000 1.047 78 K CA 1.324 57.455 56.287 -0.260 0.000 0.932 78 K CB -0.772 31.504 32.500 -0.374 0.000 0.716 78 K HN 0.529 nan 8.250 nan 0.000 0.439 79 L N 0.071 121.221 121.223 -0.122 0.000 2.083 79 L HA -0.122 4.217 4.340 -0.003 0.000 0.209 79 L C 1.308 178.154 176.870 -0.040 0.000 1.083 79 L CA 0.973 55.780 54.840 -0.055 0.000 0.752 79 L CB -0.708 41.332 42.059 -0.032 0.000 0.899 79 L HN 0.441 nan 8.230 nan 0.000 0.433 80 G N 0.000 108.768 108.800 -0.053 0.000 5.446 80 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 80 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 80 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 80 G HN 0.000 nan 8.290 nan 0.000 0.925