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 3kc4_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNASDEDR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 K N -0.357 120.033 120.400 -0.017 0.000 2.790 2 K HA 0.327 4.647 4.320 -0.000 0.000 0.253 2 K C 0.143 176.732 176.600 -0.018 0.000 1.082 2 K CA -0.142 56.135 56.287 -0.017 0.000 1.067 2 K CB 1.406 33.896 32.500 -0.017 0.000 1.284 2 K HN 0.571 nan 8.250 nan 0.000 0.529 3 Q N 1.208 120.999 119.800 -0.015 0.000 2.096 3 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 3 Q C 1.548 177.539 176.000 -0.015 0.000 0.993 3 Q CA 2.741 58.535 55.803 -0.014 0.000 0.862 3 Q CB -0.234 28.497 28.738 -0.011 0.000 0.915 3 Q HN 0.611 nan 8.270 nan 0.000 0.416 4 S N -1.117 114.574 115.700 -0.015 0.000 2.353 4 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 4 S C 1.952 176.541 174.600 -0.018 0.000 1.035 4 S CA 1.742 59.934 58.200 -0.015 0.000 1.025 4 S CB -0.294 62.898 63.200 -0.014 0.000 0.902 4 S HN 0.542 nan 8.310 nan 0.000 0.440 5 M N 0.937 120.525 119.600 -0.020 0.000 2.106 5 M HA -0.156 4.324 4.480 -0.000 0.000 0.259 5 M C 2.282 178.566 176.300 -0.027 0.000 1.068 5 M CA 1.611 56.897 55.300 -0.024 0.000 1.100 5 M CB -0.486 32.097 32.600 -0.028 0.000 1.351 5 M HN 0.230 nan 8.290 nan 0.000 0.404 6 K N 0.587 120.971 120.400 -0.026 0.000 2.034 6 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 6 K C 2.091 178.677 176.600 -0.023 0.000 1.051 6 K CA 1.918 58.190 56.287 -0.026 0.000 0.931 6 K CB -1.281 31.206 32.500 -0.022 0.000 0.715 6 K HN 0.404 nan 8.250 nan 0.000 0.446 7 A N 2.116 124.925 122.820 -0.019 0.000 1.884 7 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 7 A C 2.279 179.852 177.584 -0.018 0.000 1.197 7 A CA 2.334 54.362 52.037 -0.016 0.000 0.637 7 A CB -0.647 18.344 19.000 -0.015 0.000 0.827 7 A HN 0.395 nan 8.150 nan 0.000 0.450 8 R N -0.879 119.609 120.500 -0.021 0.000 2.159 8 R HA -0.270 4.070 4.340 -0.000 0.000 0.249 8 R C 2.249 178.535 176.300 -0.023 0.000 1.136 8 R CA 1.943 58.029 56.100 -0.023 0.000 0.951 8 R CB -0.489 29.796 30.300 -0.026 0.000 0.876 8 R HN 0.659 nan 8.270 nan 0.000 0.440 9 E N 0.759 120.945 120.200 -0.023 0.000 2.106 9 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 9 E C 1.921 178.513 176.600 -0.014 0.000 0.984 9 E CA 1.041 57.428 56.400 -0.021 0.000 0.806 9 E CB -0.022 29.664 29.700 -0.024 0.000 0.750 9 E HN 0.143 nan 8.360 nan 0.000 0.458 10 V N 0.979 120.886 119.914 -0.011 0.000 2.255 10 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 10 V C 2.144 178.237 176.094 -0.002 0.000 1.051 10 V CA 2.448 64.746 62.300 -0.004 0.000 1.018 10 V CB -0.558 31.262 31.823 -0.005 0.000 0.641 10 V HN 0.239 nan 8.190 nan 0.000 0.445 11 K N 0.054 120.450 120.400 -0.007 0.000 2.209 11 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 11 K C 2.213 178.806 176.600 -0.011 0.000 1.048 11 K CA 1.164 57.447 56.287 -0.008 0.000 0.940 11 K CB -0.274 32.217 32.500 -0.015 0.000 0.729 11 K HN 0.462 nan 8.250 nan 0.000 0.451 12 R N 0.240 120.729 120.500 -0.018 0.000 2.148 12 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 12 R C 1.936 178.234 176.300 -0.003 0.000 1.103 12 R CA 1.051 57.134 56.100 -0.027 0.000 0.983 12 R CB -0.246 30.034 30.300 -0.034 0.000 0.874 12 R HN 0.023 nan 8.270 nan 0.000 0.451 13 V N 0.574 120.495 119.914 0.012 0.000 2.878 13 V HA -0.007 4.113 4.120 -0.000 0.000 0.250 13 V C 2.316 178.436 176.094 0.043 0.000 1.075 13 V CA 1.349 63.668 62.300 0.032 0.000 1.096 13 V CB -0.117 31.722 31.823 0.026 0.000 0.724 13 V HN 0.311 nan 8.190 nan 0.000 0.467 14 A N 0.618 123.458 122.820 0.033 0.000 1.845 14 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 14 A C 2.124 179.745 177.584 0.062 0.000 1.195 14 A CA 2.109 54.169 52.037 0.039 0.000 0.616 14 A CB -0.613 18.402 19.000 0.025 0.000 0.832 14 A HN 0.436 nan 8.150 nan 0.000 0.443 15 L N -0.235 121.021 121.223 0.056 0.000 2.201 15 L HA 0.076 4.416 4.340 -0.000 0.000 0.212 15 L C 2.524 179.496 176.870 0.171 0.000 1.105 15 L CA 1.778 56.671 54.840 0.089 0.000 0.775 15 L CB -0.798 41.277 42.059 0.028 0.000 0.913 15 L HN 0.360 nan 8.230 nan 0.000 0.440 16 A N -1.004 121.908 122.820 0.155 0.000 1.997 16 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 16 A C 1.474 179.238 177.584 0.300 0.000 1.172 16 A CA 2.269 54.472 52.037 0.276 0.000 0.645 16 A CB -0.405 18.699 19.000 0.173 0.000 0.813 16 A HN 0.643 nan 8.150 nan 0.000 0.454 17 D N -3.071 117.436 120.400 0.177 0.000 2.640 17 D HA 0.060 4.699 4.640 -0.000 0.000 0.282 17 D C 1.077 177.439 176.300 0.102 0.000 1.558 17 D CA -0.008 54.056 54.000 0.107 0.000 0.820 17 D CB 0.037 40.871 40.800 0.057 0.000 1.243 17 D HN 0.506 nan 8.370 nan 0.000 0.456 18 K N -0.065 120.421 120.400 0.144 0.000 2.025 18 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 18 K C 0.912 177.650 176.600 0.229 0.000 1.049 18 K CA 1.314 57.692 56.287 0.152 0.000 0.933 18 K CB 0.439 33.026 32.500 0.145 0.000 0.714 18 K HN 0.172 nan 8.250 nan 0.000 0.438 19 Y N -2.220 118.131 120.300 0.084 0.000 2.886 19 Y HA 0.114 4.664 4.550 -0.000 0.000 0.306 19 Y C 0.165 176.141 175.900 0.128 0.000 0.938 19 Y CA -0.678 57.467 58.100 0.075 0.000 1.146 19 Y CB 0.399 38.898 38.460 0.065 0.000 1.439 19 Y HN 0.002 nan 8.280 nan 0.000 0.584 20 F N 1.145 121.166 119.950 0.119 0.000 2.664 20 F HA 0.468 4.995 4.527 0.000 0.000 0.301 20 F C 1.524 177.319 175.800 -0.008 0.000 1.126 20 F CA 0.534 58.562 58.000 0.045 0.000 1.373 20 F CB -0.412 38.620 39.000 0.053 0.000 1.042 20 F HN 0.119 nan 8.300 nan 0.000 0.535 21 A N 0.643 123.417 122.820 -0.077 0.000 1.832 21 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 21 A C 2.277 179.717 177.584 -0.240 0.000 1.200 21 A CA 1.651 53.607 52.037 -0.135 0.000 0.610 21 A CB -0.364 18.588 19.000 -0.080 0.000 0.842 21 A HN 0.392 nan 8.150 nan 0.000 0.444 22 K N -0.289 119.957 120.400 -0.257 0.000 2.057 22 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 22 K C 1.970 178.396 176.600 -0.291 0.000 1.050 22 K CA 1.349 57.491 56.287 -0.242 0.000 0.935 22 K CB -0.187 32.167 32.500 -0.242 0.000 0.715 22 K HN 0.339 nan 8.250 nan 0.000 0.439 23 R N 0.494 120.772 120.500 -0.371 0.000 2.377 23 R HA -0.032 4.308 4.340 -0.000 0.000 0.207 23 R C 1.840 177.580 176.300 -0.933 0.000 1.075 23 R CA 0.706 56.516 56.100 -0.483 0.000 1.035 23 R CB -0.174 29.942 30.300 -0.307 0.000 0.857 23 R HN 0.220 nan 8.270 nan 0.000 0.475 24 A N 1.114 123.414 122.820 -0.866 0.000 1.881 24 A HA -0.033 4.287 4.320 -0.000 0.000 0.210 24 A C 1.590 178.977 177.584 -0.329 0.000 1.239 24 A CA 0.366 51.990 52.037 -0.688 0.000 0.629 24 A CB 0.162 18.904 19.000 -0.431 0.000 0.906 24 A HN 0.076 nan 8.150 nan 0.000 0.460 25 E N 0.880 120.931 120.200 -0.249 0.000 2.427 25 E HA 0.022 4.372 4.350 -0.000 0.000 0.196 25 E C 1.637 178.161 176.600 -0.126 0.000 1.028 25 E CA 0.257 56.567 56.400 -0.150 0.000 0.864 25 E CB -0.484 29.146 29.700 -0.118 0.000 0.813 25 E HN 0.643 nan 8.360 nan 0.000 0.514 26 L N 0.517 121.651 121.223 -0.149 0.000 2.362 26 L HA -0.058 4.282 4.340 -0.000 0.000 0.219 26 L C 1.252 178.070 176.870 -0.087 0.000 1.134 26 L CA 0.384 55.157 54.840 -0.111 0.000 0.807 26 L CB -0.278 41.709 42.059 -0.120 0.000 0.927 26 L HN -0.096 nan 8.230 nan 0.000 0.447 27 K N 1.422 121.767 120.400 -0.092 0.000 2.349 27 K HA 0.457 4.777 4.320 -0.000 0.000 0.288 27 K C -0.299 176.277 176.600 -0.039 0.000 1.058 27 K CA 0.259 56.512 56.287 -0.056 0.000 0.953 27 K CB 0.967 33.441 32.500 -0.044 0.000 0.997 27 K HN 0.103 nan 8.250 nan 0.000 0.477 28 A N 4.256 127.061 122.820 -0.026 0.000 3.886 28 A HA 0.548 4.868 4.320 -0.000 0.000 0.217 28 A C 0.463 178.043 177.584 -0.007 0.000 0.876 28 A CA -0.550 51.477 52.037 -0.016 0.000 0.726 28 A CB -0.003 18.988 19.000 -0.016 0.000 1.479 28 A HN 0.619 nan 8.150 nan 0.000 0.792 29 I N -0.137 120.431 120.570 -0.004 0.000 2.962 29 I HA 0.133 4.303 4.170 -0.000 0.000 0.246 29 I C 0.781 176.900 176.117 0.003 0.000 1.091 29 I CA 0.535 61.836 61.300 0.001 0.000 1.469 29 I CB -0.143 37.858 38.000 0.002 0.000 1.324 29 I HN 0.571 nan 8.210 nan 0.000 0.461 30 I N 1.278 121.851 120.570 0.004 0.000 2.710 30 I HA 0.097 4.267 4.170 -0.000 0.000 0.307 30 I C 0.700 176.820 176.117 0.006 0.000 1.175 30 I CA 0.003 61.308 61.300 0.008 0.000 2.125 30 I CB -0.767 37.239 38.000 0.010 0.000 1.576 30 I HN 0.233 nan 8.210 nan 0.000 0.995 31 S N 2.072 117.774 115.700 0.003 0.000 4.286 31 S HA 0.294 4.764 4.470 -0.000 0.000 0.205 31 S C 0.681 175.281 174.600 0.001 0.000 1.133 31 S CA 0.066 58.264 58.200 -0.003 0.000 1.710 31 S CB 0.135 63.322 63.200 -0.021 0.000 1.150 31 S HN 0.435 nan 8.310 nan 0.000 0.773 32 D N 1.715 122.103 120.400 -0.020 0.000 2.117 32 D HA -0.038 4.602 4.640 -0.000 0.000 0.197 32 D C 1.988 178.284 176.300 -0.007 0.000 0.987 32 D CA 1.330 55.312 54.000 -0.029 0.000 0.829 32 D CB -0.595 40.170 40.800 -0.058 0.000 0.961 32 D HN 0.231 nan 8.370 nan 0.000 0.460 33 V N 0.379 120.291 119.914 -0.003 0.000 2.287 33 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 33 V C 0.817 176.919 176.094 0.013 0.000 1.053 33 V CA 1.223 63.525 62.300 0.004 0.000 1.027 33 V CB -0.433 31.392 31.823 0.003 0.000 0.646 33 V HN 0.264 nan 8.190 nan 0.000 0.447 34 N N -0.879 117.832 118.700 0.017 0.000 2.461 34 N HA 0.539 5.279 4.740 -0.000 0.000 0.284 34 N C 0.109 175.639 175.510 0.034 0.000 1.049 34 N CA 0.803 53.867 53.050 0.024 0.000 0.889 34 N CB 2.053 40.551 38.487 0.018 0.000 1.365 34 N HN 0.305 nan 8.380 nan 0.000 0.499 35 A N 1.468 124.319 122.820 0.051 0.000 3.951 35 A HA -0.115 4.205 4.320 -0.000 0.000 0.189 35 A C 0.316 177.976 177.584 0.127 0.000 1.055 35 A CA 0.490 52.570 52.037 0.073 0.000 1.838 35 A CB -1.443 17.593 19.000 0.060 0.000 0.705 35 A HN 0.827 nan 8.150 nan 0.000 0.684 36 S N -1.782 113.986 115.700 0.113 0.000 3.273 36 S HA -0.083 4.387 4.470 -0.000 0.000 0.842 36 S C -0.056 174.658 174.600 0.189 0.000 1.077 36 S CA 0.684 58.963 58.200 0.131 0.000 1.159 36 S CB -0.520 62.761 63.200 0.134 0.000 0.798 36 S HN 1.104 nan 8.310 nan 0.000 0.271 37 D N 0.882 121.321 120.400 0.065 0.000 2.423 37 D HA 0.134 4.774 4.640 -0.000 0.000 0.208 37 D C 0.264 176.621 176.300 0.095 0.000 1.068 37 D CA 0.320 54.258 54.000 -0.103 0.000 0.860 37 D CB 0.295 41.006 40.800 -0.149 0.000 0.992 37 D HN 0.658 nan 8.370 nan 0.000 0.504 38 E N 1.093 121.391 120.200 0.164 0.000 2.436 38 E HA -0.015 4.335 4.350 -0.000 0.000 0.262 38 E C -0.014 176.732 176.600 0.244 0.000 1.063 38 E CA 0.231 56.728 56.400 0.161 0.000 0.944 38 E CB 0.308 30.070 29.700 0.103 0.000 0.950 38 E HN -0.053 nan 8.360 nan 0.000 0.444 39 D N 1.457 121.953 120.400 0.161 0.000 2.837 39 D HA -0.237 4.403 4.640 -0.000 0.000 0.230 39 D C -0.582 175.842 176.300 0.206 0.000 1.152 39 D CA 1.265 55.346 54.000 0.134 0.000 0.736 39 D CB -0.758 40.081 40.800 0.065 0.000 1.084 39 D HN 0.632 nan 8.370 nan 0.000 0.429 40 R N -2.631 118.020 120.500 0.252 0.000 3.353 40 R HA -0.106 4.234 4.340 -0.000 0.000 0.317 40 R C 0.466 176.898 176.300 0.218 0.000 1.110 40 R CA 0.948 57.149 56.100 0.168 0.000 0.797 40 R CB -1.628 28.733 30.300 0.101 0.000 1.513 40 R HN 0.540 nan 8.270 nan 0.000 0.453 41 W N -0.287 121.014 121.300 0.002 0.000 4.237 41 W HA 0.616 5.276 4.660 -0.000 0.000 0.515 41 W C -0.676 175.844 176.519 0.001 0.000 2.417 41 W CA 0.100 57.445 57.345 0.001 0.000 1.010 41 W CB -0.311 29.149 29.460 0.000 0.000 2.322 41 W HN 0.074 nan 8.180 nan 0.000 0.583 42 N N -0.129 117.685 118.700 -1.477 0.000 3.996 42 N HA -0.101 4.639 4.740 -0.000 0.000 0.296 42 N C 0.088 175.209 175.510 -0.648 0.000 2.150 42 N CA 0.985 53.089 53.050 -1.577 0.000 2.698 42 N CB -0.702 36.988 38.487 -1.328 0.000 0.443 42 N HN 0.826 nan 8.380 nan 0.000 0.615 43 A N 3.131 125.666 122.820 -0.474 0.000 1.929 43 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 43 A C 2.081 179.550 177.584 -0.191 0.000 1.176 43 A CA 1.832 53.737 52.037 -0.220 0.000 0.628 43 A CB -0.257 18.679 19.000 -0.107 0.000 0.816 43 A HN 0.607 nan 8.150 nan 0.000 0.444 44 V N 0.316 120.098 119.914 -0.221 0.000 2.295 44 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 44 V C 2.467 178.483 176.094 -0.129 0.000 1.049 44 V CA 1.853 64.063 62.300 -0.150 0.000 1.024 44 V CB -0.869 30.872 31.823 -0.136 0.000 0.648 44 V HN 0.654 nan 8.190 nan 0.000 0.447 45 L N -0.024 121.110 121.223 -0.148 0.000 2.013 45 L HA -0.302 4.038 4.340 -0.000 0.000 0.212 45 L C 2.602 179.427 176.870 -0.075 0.000 1.073 45 L CA 2.226 57.003 54.840 -0.105 0.000 0.753 45 L CB -0.298 41.687 42.059 -0.124 0.000 0.890 45 L HN 0.339 nan 8.230 nan 0.000 0.432 46 K N -0.437 119.911 120.400 -0.088 0.000 2.167 46 K HA -0.127 4.193 4.320 -0.000 0.000 0.203 46 K C 1.987 178.566 176.600 -0.035 0.000 1.052 46 K CA 0.896 57.150 56.287 -0.055 0.000 0.956 46 K CB -0.078 32.383 32.500 -0.065 0.000 0.735 46 K HN 0.304 nan 8.250 nan 0.000 0.451 47 L N 1.219 122.412 121.223 -0.050 0.000 2.056 47 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 47 L C 2.733 179.581 176.870 -0.037 0.000 1.078 47 L CA 1.349 56.164 54.840 -0.041 0.000 0.749 47 L CB -0.121 41.902 42.059 -0.060 0.000 0.901 47 L HN 0.257 nan 8.230 nan 0.000 0.433 48 Q N -0.636 119.133 119.800 -0.052 0.000 1.993 48 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 48 Q C 0.112 176.131 176.000 0.032 0.000 0.984 48 Q CA 1.703 57.474 55.803 -0.053 0.000 0.837 48 Q CB 0.004 28.701 28.738 -0.069 0.000 0.902 48 Q HN 0.324 nan 8.270 nan 0.000 0.423 49 T N 1.730 116.310 114.554 0.044 0.000 2.875 49 T HA 0.310 4.660 4.350 -0.000 0.000 0.307 49 T C 0.046 174.795 174.700 0.082 0.000 1.013 49 T CA -0.234 61.919 62.100 0.089 0.000 0.970 49 T CB 1.056 69.956 68.868 0.052 0.000 0.986 49 T HN 0.287 nan 8.240 nan 0.000 0.536 50 L N 4.939 126.237 121.223 0.124 0.000 2.230 50 L HA 0.371 4.711 4.340 -0.000 0.000 0.164 50 L C -0.950 175.982 176.870 0.102 0.000 1.237 50 L CA 0.007 54.908 54.840 0.101 0.000 1.030 50 L CB -0.399 41.723 42.059 0.105 0.000 2.103 50 L HN 0.257 nan 8.230 nan 0.000 0.490 51 P HA 0.034 nan 4.420 nan 0.000 0.233 51 P C -0.184 177.113 177.300 -0.006 0.000 1.167 51 P CA 0.239 63.392 63.100 0.087 0.000 0.770 51 P CB 0.239 32.038 31.700 0.164 0.000 0.837 52 R N -0.547 119.948 120.500 -0.009 0.000 3.773 52 R HA -0.155 4.185 4.340 -0.000 0.000 0.514 52 R C -0.397 175.655 176.300 -0.413 0.000 0.241 52 R CA 1.085 57.114 56.100 -0.118 0.000 1.604 52 R CB -2.230 28.017 30.300 -0.089 0.000 1.012 52 R HN 0.221 nan 8.270 nan 0.000 0.561 53 D N -1.324 118.834 120.400 -0.404 0.000 10.806 53 D HA -0.122 4.518 4.640 -0.000 0.000 0.351 53 D C -0.521 175.322 176.300 -0.761 0.000 3.130 53 D CA 1.307 55.043 54.000 -0.440 0.000 2.646 53 D CB -0.591 40.027 40.800 -0.303 0.000 1.204 53 D HN 0.840 nan 8.370 nan 0.000 0.941 54 S N -1.795 113.666 115.700 -0.397 0.000 3.672 54 S HA -0.142 4.328 4.470 -0.000 0.000 0.294 54 S C 0.051 174.603 174.600 -0.080 0.000 1.200 54 S CA 0.846 58.893 58.200 -0.255 0.000 0.837 54 S CB -1.103 61.950 63.200 -0.244 0.000 0.972 54 S HN 0.620 nan 8.310 nan 0.000 0.583 55 S N 2.404 118.066 115.700 -0.064 0.000 2.610 55 S HA 0.439 4.909 4.470 -0.000 0.000 0.273 55 S C -0.931 173.692 174.600 0.039 0.000 1.274 55 S CA -1.172 57.062 58.200 0.056 0.000 1.023 55 S CB 1.029 64.251 63.200 0.037 0.000 0.962 55 S HN 0.230 nan 8.310 nan 0.000 0.523 56 P HA -0.080 nan 4.420 nan 0.000 0.226 56 P C 1.277 178.592 177.300 0.024 0.000 1.153 56 P CA 0.816 63.938 63.100 0.038 0.000 0.777 56 P CB -0.145 31.581 31.700 0.042 0.000 0.794 57 S N 1.375 117.088 115.700 0.021 0.000 2.343 57 S HA -0.119 4.351 4.470 -0.000 0.000 0.219 57 S C 2.054 176.653 174.600 -0.002 0.000 1.033 57 S CA 0.680 58.886 58.200 0.010 0.000 1.014 57 S CB -1.154 62.052 63.200 0.010 0.000 0.915 57 S HN 0.077 nan 8.310 nan 0.000 0.435 58 R N 1.632 122.123 120.500 -0.015 0.000 2.357 58 R HA 0.159 4.499 4.340 -0.000 0.000 0.202 58 R C 0.182 176.463 176.300 -0.031 0.000 1.047 58 R CA 0.529 56.609 56.100 -0.033 0.000 1.034 58 R CB -0.186 30.076 30.300 -0.064 0.000 0.875 58 R HN 0.624 nan 8.270 nan 0.000 0.473 59 Q N 0.271 120.062 119.800 -0.016 0.000 2.401 59 Q HA 0.145 4.485 4.340 -0.000 0.000 0.260 59 Q C 0.260 176.258 176.000 -0.002 0.000 1.034 59 Q CA -0.386 55.411 55.803 -0.011 0.000 0.737 59 Q CB 2.018 30.757 28.738 0.001 0.000 1.227 59 Q HN -0.090 nan 8.270 nan 0.000 0.488 60 R N 2.676 123.171 120.500 -0.009 0.000 2.094 60 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 60 R C -0.507 175.797 176.300 0.006 0.000 1.137 60 R CA 1.853 57.951 56.100 -0.004 0.000 0.943 60 R CB 0.084 30.374 30.300 -0.016 0.000 0.850 60 R HN 0.760 nan 8.270 nan 0.000 0.433 61 N N -0.105 118.596 118.700 0.003 0.000 3.596 61 N HA -0.133 4.607 4.740 -0.000 0.000 0.265 61 N C -1.363 174.160 175.510 0.021 0.000 1.939 61 N CA 1.108 54.172 53.050 0.024 0.000 2.197 61 N CB -0.722 37.794 38.487 0.049 0.000 0.622 61 N HN 0.695 nan 8.380 nan 0.000 0.510 62 R N -0.906 119.575 120.500 -0.031 0.000 2.829 62 R HA 0.686 5.026 4.340 -0.000 0.000 0.267 62 R C -0.393 175.597 176.300 -0.516 0.000 1.051 62 R CA -0.751 55.251 56.100 -0.164 0.000 0.927 62 R CB 0.217 30.412 30.300 -0.174 0.000 1.292 62 R HN 0.328 nan 8.270 nan 0.000 0.445 63 C N 0.509 119.217 119.300 -0.986 0.000 2.924 63 C HA 0.064 4.524 4.460 -0.000 0.000 0.355 63 C C 1.536 176.009 174.990 -0.861 0.000 1.330 63 C CA 0.530 58.548 59.018 -1.666 0.000 2.007 63 C CB -0.460 26.742 27.740 -0.895 0.000 2.504 63 C HN 1.006 nan 8.230 nan 0.000 0.751 64 R N -0.752 119.419 120.500 -0.548 0.000 2.504 64 R HA 0.166 4.506 4.340 -0.000 0.000 0.396 64 R C 0.431 176.693 176.300 -0.063 0.000 0.896 64 R CA -0.121 55.871 56.100 -0.179 0.000 1.152 64 R CB -0.116 30.175 30.300 -0.015 0.000 1.681 64 R HN 0.610 nan 8.270 nan 0.000 0.537 65 Q N 0.236 119.998 119.800 -0.062 0.000 2.189 65 Q HA 0.244 4.584 4.340 -0.000 0.000 0.223 65 Q C 0.144 176.121 176.000 -0.038 0.000 0.828 65 Q CA 0.777 56.572 55.803 -0.013 0.000 0.967 65 Q CB 1.996 30.755 28.738 0.034 0.000 1.139 65 Q HN 0.350 nan 8.270 nan 0.000 0.497 66 T N -2.770 111.734 114.554 -0.084 0.000 3.123 66 T HA 0.180 4.530 4.350 -0.000 0.000 0.259 66 T C 0.942 175.575 174.700 -0.112 0.000 0.871 66 T CA 0.420 62.474 62.100 -0.078 0.000 0.857 66 T CB 1.189 70.018 68.868 -0.066 0.000 1.267 66 T HN 0.244 nan 8.240 nan 0.000 0.556 67 G N 3.504 112.199 108.800 -0.174 0.000 2.179 67 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 67 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 67 G C 0.175 174.946 174.900 -0.215 0.000 0.977 67 G CA 0.118 45.102 45.100 -0.194 0.000 0.641 67 G HN 0.781 nan 8.290 nan 0.000 0.533 68 R N 0.750 121.111 120.500 -0.233 0.000 2.623 68 R HA 0.447 4.787 4.340 -0.000 0.000 0.271 68 R C -2.089 173.995 176.300 -0.361 0.000 1.043 68 R CA -0.893 55.046 56.100 -0.268 0.000 1.083 68 R CB 0.253 30.391 30.300 -0.269 0.000 0.974 68 R HN 0.239 nan 8.270 nan 0.000 0.436 69 P HA -0.006 nan 4.420 nan 0.000 0.273 69 P C -0.840 176.081 177.300 -0.631 0.000 1.250 69 P CA 0.119 63.032 63.100 -0.312 0.000 0.793 69 P CB 0.279 31.899 31.700 -0.133 0.000 1.011 70 H N -2.408 116.675 119.070 0.022 0.000 4.071 70 H HA -0.164 4.392 4.556 0.000 0.000 0.256 70 H C 0.674 176.053 175.328 0.085 0.000 0.616 70 H CA 0.407 56.488 56.048 0.056 0.000 0.796 70 H CB -2.458 27.327 29.762 0.037 0.000 1.005 70 H HN 0.899 nan 8.280 nan 0.000 0.466 71 G N -0.646 108.360 108.800 0.343 0.000 2.225 71 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 71 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 71 G C -0.024 175.037 174.900 0.269 0.000 1.024 71 G CA 0.321 45.605 45.100 0.306 0.000 0.784 71 G HN 0.933 nan 8.290 nan 0.000 0.507 72 F N -0.022 119.965 119.950 0.061 0.000 2.371 72 F HA 0.710 5.237 4.527 -0.000 0.000 0.329 72 F C 0.320 176.150 175.800 0.050 0.000 1.107 72 F CA -1.957 56.064 58.000 0.035 0.000 1.137 72 F CB 1.033 40.036 39.000 0.005 0.000 1.214 72 F HN -0.009 nan 8.300 nan 0.000 0.536 73 L N 7.332 128.652 121.223 0.162 0.000 2.417 73 L HA 0.388 4.728 4.340 -0.000 0.000 0.259 73 L C 1.246 177.759 176.870 -0.596 0.000 1.023 73 L CA -0.452 54.306 54.840 -0.138 0.000 0.901 73 L CB 1.352 43.522 42.059 0.184 0.000 1.227 73 L HN 0.663 nan 8.230 nan 0.000 0.454 74 R N 0.746 120.558 120.500 -1.147 0.000 2.119 74 R HA -0.174 4.166 4.340 -0.000 0.000 0.246 74 R C 1.633 177.572 176.300 -0.602 0.000 1.146 74 R CA 1.320 56.784 56.100 -1.060 0.000 0.962 74 R CB -0.061 29.800 30.300 -0.732 0.000 0.863 74 R HN 0.458 nan 8.270 nan 0.000 0.442 75 K N -0.191 119.843 120.400 -0.611 0.000 2.228 75 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 75 K C 1.491 177.452 176.600 -1.066 0.000 1.045 75 K CA 1.501 57.312 56.287 -0.794 0.000 0.931 75 K CB -0.107 31.781 32.500 -1.020 0.000 0.727 75 K HN 0.308 nan 8.250 nan 0.000 0.458 76 F N -1.104 118.779 119.950 -0.112 0.000 2.746 76 F HA 0.247 4.774 4.527 -0.000 0.000 0.320 76 F C 1.143 176.927 175.800 -0.027 0.000 1.097 76 F CA 0.004 57.975 58.000 -0.049 0.000 1.195 76 F CB 0.676 39.667 39.000 -0.015 0.000 1.056 76 F HN 0.057 nan 8.300 nan 0.000 0.562 77 G N 2.031 110.816 108.800 -0.025 0.000 2.249 77 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.273 77 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.273 77 G C -0.413 174.672 174.900 0.309 0.000 1.036 77 G CA 0.204 45.353 45.100 0.082 0.000 0.824 77 G HN 0.336 nan 8.290 nan 0.000 0.504 78 L N 0.147 121.603 121.223 0.388 0.000 2.422 78 L HA 0.599 4.939 4.340 -0.000 0.000 0.264 78 L C 1.025 178.158 176.870 0.439 0.000 0.984 78 L CA -0.637 54.416 54.840 0.354 0.000 0.819 78 L CB 2.049 44.241 42.059 0.221 0.000 1.330 78 L HN 0.392 nan 8.230 nan 0.000 0.410 79 S N 1.788 117.641 115.700 0.255 0.000 2.549 79 S HA 0.010 4.480 4.470 -0.000 0.000 0.278 79 S C 1.126 175.824 174.600 0.163 0.000 1.344 79 S CA 0.134 58.423 58.200 0.149 0.000 1.025 79 S CB 0.854 64.049 63.200 -0.007 0.000 0.851 79 S HN 0.815 nan 8.310 nan 0.000 0.530 80 R N 1.039 121.623 120.500 0.141 0.000 2.446 80 R HA -0.196 4.144 4.340 -0.000 0.000 0.206 80 R C 2.142 178.493 176.300 0.084 0.000 1.011 80 R CA 2.626 58.798 56.100 0.121 0.000 0.780 80 R CB -0.866 29.501 30.300 0.111 0.000 0.782 80 R HN 0.856 nan 8.270 nan 0.000 0.428 81 I N 0.651 121.256 120.570 0.059 0.000 2.181 81 I HA -0.308 3.862 4.170 -0.000 0.000 0.247 81 I C 1.480 177.615 176.117 0.030 0.000 1.081 81 I CA 1.710 63.033 61.300 0.039 0.000 1.340 81 I CB -0.496 37.522 38.000 0.031 0.000 1.036 81 I HN 0.371 nan 8.210 nan 0.000 0.417 82 K N 0.467 120.888 120.400 0.035 0.000 2.836 82 K HA 0.126 4.446 4.320 -0.000 0.000 0.236 82 K C 0.931 177.545 176.600 0.023 0.000 1.015 82 K CA -0.118 56.185 56.287 0.027 0.000 1.194 82 K CB 0.298 32.815 32.500 0.028 0.000 1.002 82 K HN 0.240 nan 8.250 nan 0.000 0.479 83 V N -0.981 118.940 119.914 0.011 0.000 3.054 83 V HA -0.019 4.101 4.120 -0.000 0.000 0.227 83 V C 2.041 178.113 176.094 -0.037 0.000 1.252 83 V CA -0.006 62.284 62.300 -0.017 0.000 1.279 83 V CB -0.145 31.657 31.823 -0.034 0.000 1.118 83 V HN 0.218 nan 8.190 nan 0.000 0.504 84 R N 1.202 121.683 120.500 -0.031 0.000 2.115 84 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 84 R C 2.140 178.423 176.300 -0.028 0.000 1.133 84 R CA 2.547 58.626 56.100 -0.034 0.000 0.935 84 R CB -0.622 29.667 30.300 -0.018 0.000 0.853 84 R HN 0.703 nan 8.270 nan 0.000 0.433 85 E N -0.218 119.973 120.200 -0.016 0.000 2.082 85 E HA -0.282 4.068 4.350 -0.000 0.000 0.215 85 E C 1.981 178.572 176.600 -0.015 0.000 1.048 85 E CA 2.091 58.485 56.400 -0.011 0.000 0.869 85 E CB -0.375 29.322 29.700 -0.005 0.000 0.773 85 E HN 0.496 nan 8.360 nan 0.000 0.466 86 A N 1.431 124.241 122.820 -0.017 0.000 1.845 86 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 86 A C 2.490 180.058 177.584 -0.027 0.000 1.195 86 A CA 2.096 54.122 52.037 -0.018 0.000 0.616 86 A CB -1.041 17.949 19.000 -0.016 0.000 0.832 86 A HN 0.329 nan 8.150 nan 0.000 0.443 87 A N -0.724 122.071 122.820 -0.042 0.000 1.958 87 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 87 A C 2.289 179.848 177.584 -0.043 0.000 1.178 87 A CA 2.130 54.134 52.037 -0.056 0.000 0.642 87 A CB -0.603 18.345 19.000 -0.088 0.000 0.816 87 A HN 0.571 nan 8.150 nan 0.000 0.453 88 M N -1.387 118.193 119.600 -0.033 0.000 2.175 88 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 88 M C 2.135 178.424 176.300 -0.019 0.000 1.063 88 M CA 1.317 56.602 55.300 -0.025 0.000 1.119 88 M CB -0.269 32.319 32.600 -0.020 0.000 1.377 88 M HN 0.349 nan 8.290 nan 0.000 0.415 89 R N 0.225 120.714 120.500 -0.017 0.000 2.328 89 R HA 0.005 4.345 4.340 -0.000 0.000 0.207 89 R C 1.014 177.306 176.300 -0.012 0.000 1.056 89 R CA 0.693 56.785 56.100 -0.013 0.000 1.016 89 R CB -0.303 29.991 30.300 -0.011 0.000 0.872 89 R HN 0.620 nan 8.270 nan 0.000 0.471 90 G N 1.283 110.073 108.800 -0.017 0.000 2.142 90 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.225 90 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.225 90 G C 0.153 175.045 174.900 -0.014 0.000 1.015 90 G CA -0.019 45.072 45.100 -0.015 0.000 0.716 90 G HN 0.450 nan 8.290 nan 0.000 0.508 91 E N -0.626 119.564 120.200 -0.017 0.000 2.463 91 E HA 0.422 4.772 4.350 -0.000 0.000 0.193 91 E C 0.743 177.331 176.600 -0.021 0.000 1.041 91 E CA 0.240 56.631 56.400 -0.015 0.000 0.879 91 E CB 0.583 30.276 29.700 -0.012 0.000 0.997 91 E HN 0.644 nan 8.360 nan 0.000 0.478 92 I N 1.326 121.877 120.570 -0.031 0.000 2.752 92 I HA 0.302 4.472 4.170 -0.000 0.000 0.295 92 I C -2.597 173.498 176.117 -0.036 0.000 1.219 92 I CA -2.355 58.920 61.300 -0.042 0.000 1.030 92 I CB 2.776 40.727 38.000 -0.081 0.000 1.259 92 I HN -0.191 nan 8.210 nan 0.000 0.423 93 P HA 0.366 nan 4.420 nan 0.000 0.285 93 P C 0.414 177.701 177.300 -0.022 0.000 1.285 93 P CA -0.130 62.959 63.100 -0.018 0.000 0.854 93 P CB 1.814 33.510 31.700 -0.007 0.000 1.180 94 G N -0.741 108.051 108.800 -0.014 0.000 2.205 94 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 94 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 94 G C -0.104 174.788 174.900 -0.013 0.000 0.980 94 G CA 0.093 45.188 45.100 -0.009 0.000 0.632 94 G HN 0.576 nan 8.290 nan 0.000 0.533 95 L N 0.884 122.092 121.223 -0.026 0.000 2.453 95 L HA 0.664 5.004 4.340 -0.000 0.000 0.272 95 L C 0.468 177.329 176.870 -0.015 0.000 1.182 95 L CA 0.786 55.608 54.840 -0.029 0.000 0.858 95 L CB 0.644 42.676 42.059 -0.046 0.000 1.120 95 L HN 0.266 nan 8.230 nan 0.000 0.474 96 K N 3.230 123.625 120.400 -0.009 0.000 2.556 96 K HA 0.356 4.676 4.320 -0.000 0.000 0.274 96 K C -1.224 175.378 176.600 0.002 0.000 0.966 96 K CA -1.029 55.257 56.287 -0.001 0.000 0.865 96 K CB 1.916 34.420 32.500 0.006 0.000 1.444 96 K HN 0.397 nan 8.250 nan 0.000 0.433 97 K N 1.352 121.755 120.400 0.004 0.000 2.349 97 K HA 0.251 4.571 4.320 -0.000 0.000 0.289 97 K C -0.258 176.353 176.600 0.018 0.000 1.064 97 K CA -0.298 55.994 56.287 0.008 0.000 0.947 97 K CB 1.052 33.554 32.500 0.004 0.000 1.007 97 K HN 0.575 nan 8.250 nan 0.000 0.478 98 A N 2.773 125.608 122.820 0.026 0.000 2.520 98 A HA 0.201 4.521 4.320 -0.000 0.000 0.245 98 A C -0.319 177.298 177.584 0.055 0.000 1.072 98 A CA 0.163 52.226 52.037 0.043 0.000 0.761 98 A CB 0.228 19.256 19.000 0.047 0.000 1.004 98 A HN 0.599 nan 8.150 nan 0.000 0.499 99 S N 1.696 117.442 115.700 0.077 0.000 2.546 99 S HA 0.569 5.039 4.470 -0.000 0.000 0.272 99 S C -0.763 173.944 174.600 0.178 0.000 1.140 99 S CA -0.603 57.650 58.200 0.087 0.000 0.920 99 S CB 1.150 64.376 63.200 0.042 0.000 1.083 99 S HN 0.914 nan 8.310 nan 0.000 0.476 100 W N 0.000 121.301 121.300 0.002 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.346 57.345 0.002 0.000 1.226 100 W CB 0.000 29.462 29.460 0.003 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535