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 1p51_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNKGELVDAV AEKASVTKKQ ADAVLTAALE TIIEAVSSGD KVTLVGFGSF DATA SEQUENCE ESRERKAREG RNPKTNEKME IPATRVPAFS AGKLFREKVA PP 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.310 55.300 0.018 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 N N 3.318 122.024 118.700 0.009 0.000 2.491 2 N HA 0.432 5.173 4.740 0.000 0.000 0.279 2 N C 0.329 175.840 175.510 0.002 0.000 1.236 2 N CA -0.750 52.303 53.050 0.006 0.000 0.982 2 N CB 0.714 39.203 38.487 0.004 0.000 1.194 2 N HN 0.685 nan 8.380 nan 0.000 0.582 3 K N -0.653 119.746 120.400 -0.002 0.000 2.020 3 K HA -0.141 4.179 4.320 0.000 0.000 0.212 3 K C 1.858 178.452 176.600 -0.009 0.000 1.050 3 K CA 1.953 58.235 56.287 -0.008 0.000 0.929 3 K CB -1.017 31.476 32.500 -0.011 0.000 0.714 3 K HN 0.703 nan 8.250 nan 0.000 0.443 4 G N 0.744 109.540 108.800 -0.007 0.000 2.446 4 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 4 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 4 G C 1.191 176.088 174.900 -0.006 0.000 1.168 4 G CA 1.142 46.237 45.100 -0.007 0.000 0.771 4 G HN 0.473 nan 8.290 nan 0.000 0.551 5 E N -0.415 119.783 120.200 -0.004 0.000 2.110 5 E HA -0.077 4.273 4.350 0.000 0.000 0.193 5 E C 2.389 178.987 176.600 -0.004 0.000 0.988 5 E CA 0.677 57.075 56.400 -0.002 0.000 0.804 5 E CB -0.148 29.552 29.700 0.001 0.000 0.745 5 E HN 0.367 nan 8.360 nan 0.000 0.458 6 L N 0.548 121.768 121.223 -0.006 0.000 2.056 6 L HA -0.148 4.192 4.340 0.000 0.000 0.207 6 L C 2.170 179.030 176.870 -0.017 0.000 1.078 6 L CA 1.227 56.060 54.840 -0.011 0.000 0.749 6 L CB -0.197 41.855 42.059 -0.012 0.000 0.901 6 L HN -0.065 nan 8.230 nan 0.000 0.433 7 V N 0.164 120.068 119.914 -0.017 0.000 2.332 7 V HA -0.314 3.806 4.120 0.000 0.000 0.248 7 V C 2.275 178.360 176.094 -0.016 0.000 1.055 7 V CA 2.053 64.342 62.300 -0.019 0.000 1.038 7 V CB -0.845 30.968 31.823 -0.017 0.000 0.651 7 V HN 0.504 nan 8.190 nan 0.000 0.450 8 D N 0.537 120.929 120.400 -0.012 0.000 2.104 8 D HA -0.162 4.478 4.640 0.000 0.000 0.194 8 D C 2.214 178.508 176.300 -0.011 0.000 0.994 8 D CA 1.776 55.770 54.000 -0.010 0.000 0.830 8 D CB -0.295 40.501 40.800 -0.007 0.000 0.959 8 D HN 0.481 nan 8.370 nan 0.000 0.452 9 A N 0.702 123.515 122.820 -0.011 0.000 1.930 9 A HA -0.083 4.237 4.320 0.000 0.000 0.217 9 A C 2.557 180.131 177.584 -0.017 0.000 1.175 9 A CA 0.915 52.945 52.037 -0.012 0.000 0.627 9 A CB -0.566 18.428 19.000 -0.010 0.000 0.815 9 A HN 0.138 nan 8.150 nan 0.000 0.443 10 V N -0.222 119.679 119.914 -0.022 0.000 2.379 10 V HA -0.191 3.929 4.120 0.000 0.000 0.245 10 V C 3.041 179.122 176.094 -0.023 0.000 1.044 10 V CA 1.768 64.051 62.300 -0.028 0.000 1.036 10 V CB -1.118 30.684 31.823 -0.035 0.000 0.664 10 V HN 0.589 nan 8.190 nan 0.000 0.453 11 A N 0.330 123.139 122.820 -0.019 0.000 1.933 11 A HA -0.276 4.044 4.320 0.000 0.000 0.218 11 A C 2.201 179.777 177.584 -0.014 0.000 1.175 11 A CA 2.145 54.172 52.037 -0.016 0.000 0.628 11 A CB -0.449 18.543 19.000 -0.014 0.000 0.814 11 A HN 0.684 nan 8.150 nan 0.000 0.444 12 E N 0.051 120.243 120.200 -0.013 0.000 2.072 12 E HA -0.152 4.198 4.350 0.000 0.000 0.191 12 E C 1.943 178.536 176.600 -0.012 0.000 0.985 12 E CA 1.665 58.059 56.400 -0.011 0.000 0.801 12 E CB -0.185 29.509 29.700 -0.009 0.000 0.750 12 E HN 0.563 nan 8.360 nan 0.000 0.452 13 K N -0.396 119.995 120.400 -0.014 0.000 2.103 13 K HA 0.072 4.392 4.320 0.000 0.000 0.204 13 K C 1.774 178.364 176.600 -0.016 0.000 1.052 13 K CA 0.991 57.269 56.287 -0.015 0.000 0.945 13 K CB 0.051 32.539 32.500 -0.019 0.000 0.722 13 K HN 0.197 nan 8.250 nan 0.000 0.443 14 A N 0.579 123.389 122.820 -0.018 0.000 2.307 14 A HA 0.099 4.419 4.320 0.000 0.000 0.218 14 A C 0.245 177.821 177.584 -0.014 0.000 1.228 14 A CA -0.012 52.014 52.037 -0.018 0.000 0.857 14 A CB 0.046 19.033 19.000 -0.022 0.000 0.897 14 A HN 0.142 nan 8.150 nan 0.000 0.495 15 S N -1.007 114.685 115.700 -0.013 0.000 3.628 15 S HA -0.133 4.337 4.470 0.000 0.000 0.373 15 S C 0.127 174.720 174.600 -0.011 0.000 0.968 15 S CA 0.703 58.897 58.200 -0.010 0.000 1.215 15 S CB -2.729 60.466 63.200 -0.009 0.000 0.912 15 S HN 1.692 nan 8.310 nan 0.000 0.495 16 V N -2.750 117.157 119.914 -0.012 0.000 3.158 16 V HA 0.939 5.060 4.120 0.000 0.000 0.311 16 V C 0.565 176.652 176.094 -0.011 0.000 1.181 16 V CA -0.494 61.799 62.300 -0.012 0.000 1.054 16 V CB 1.622 33.436 31.823 -0.014 0.000 1.085 16 V HN 0.387 nan 8.190 nan 0.000 0.446 17 T N -0.371 114.176 114.554 -0.011 0.000 2.828 17 T HA 0.285 4.635 4.350 0.000 0.000 0.290 17 T C 0.928 175.621 174.700 -0.012 0.000 1.019 17 T CA 0.295 62.389 62.100 -0.010 0.000 1.031 17 T CB 0.882 69.745 68.868 -0.009 0.000 1.001 17 T HN 0.839 nan 8.240 nan 0.000 0.531 18 K N 1.158 121.552 120.400 -0.011 0.000 2.097 18 K HA -0.044 4.277 4.320 0.000 0.000 0.205 18 K C 2.300 178.893 176.600 -0.013 0.000 1.050 18 K CA 1.135 57.415 56.287 -0.012 0.000 0.938 18 K CB -0.043 32.450 32.500 -0.010 0.000 0.718 18 K HN 0.525 nan 8.250 nan 0.000 0.442 19 K N 1.152 121.545 120.400 -0.012 0.000 2.097 19 K HA -0.217 4.103 4.320 0.000 0.000 0.205 19 K C 2.219 178.811 176.600 -0.014 0.000 1.050 19 K CA 1.428 57.708 56.287 -0.012 0.000 0.938 19 K CB 0.110 32.604 32.500 -0.010 0.000 0.718 19 K HN 0.116 nan 8.250 nan 0.000 0.442 20 Q N -0.296 119.496 119.800 -0.014 0.000 2.083 20 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 20 Q C 1.827 177.816 176.000 -0.018 0.000 0.969 20 Q CA 1.287 57.081 55.803 -0.015 0.000 0.838 20 Q CB -0.062 28.668 28.738 -0.014 0.000 0.900 20 Q HN 0.380 nan 8.270 nan 0.000 0.436 21 A N 0.903 123.712 122.820 -0.019 0.000 1.902 21 A HA -0.231 4.089 4.320 0.000 0.000 0.217 21 A C 1.905 179.473 177.584 -0.026 0.000 1.181 21 A CA 1.737 53.760 52.037 -0.023 0.000 0.623 21 A CB -0.743 18.243 19.000 -0.022 0.000 0.818 21 A HN 0.596 nan 8.150 nan 0.000 0.443 22 D N -0.029 120.358 120.400 -0.022 0.000 2.097 22 D HA -0.069 4.571 4.640 0.000 0.000 0.197 22 D C 2.157 178.443 176.300 -0.024 0.000 0.984 22 D CA 1.324 55.310 54.000 -0.023 0.000 0.826 22 D CB -0.068 40.721 40.800 -0.018 0.000 0.973 22 D HN 0.317 nan 8.370 nan 0.000 0.460 23 A N 0.568 123.375 122.820 -0.021 0.000 1.940 23 A HA -0.119 4.201 4.320 0.000 0.000 0.219 23 A C 2.559 180.129 177.584 -0.024 0.000 1.176 23 A CA 1.368 53.392 52.037 -0.021 0.000 0.631 23 A CB -0.679 18.311 19.000 -0.017 0.000 0.814 23 A HN 0.245 nan 8.150 nan 0.000 0.446 24 V N -0.624 119.275 119.914 -0.026 0.000 2.379 24 V HA -0.166 3.954 4.120 0.000 0.000 0.245 24 V C 2.443 178.514 176.094 -0.038 0.000 1.044 24 V CA 1.703 63.985 62.300 -0.030 0.000 1.036 24 V CB -0.642 31.163 31.823 -0.029 0.000 0.664 24 V HN 0.573 nan 8.190 nan 0.000 0.453 25 L N 0.023 121.222 121.223 -0.041 0.000 2.046 25 L HA -0.151 4.189 4.340 0.000 0.000 0.208 25 L C 2.480 179.320 176.870 -0.049 0.000 1.077 25 L CA 2.427 57.238 54.840 -0.049 0.000 0.747 25 L CB -0.849 41.182 42.059 -0.047 0.000 0.896 25 L HN 0.331 nan 8.230 nan 0.000 0.432 26 T N -0.190 114.340 114.554 -0.040 0.000 2.708 26 T HA -0.184 4.166 4.350 0.000 0.000 0.266 26 T C 1.896 176.572 174.700 -0.041 0.000 1.037 26 T CA 1.411 63.488 62.100 -0.038 0.000 1.146 26 T CB -0.555 68.295 68.868 -0.029 0.000 0.865 26 T HN 0.533 nan 8.240 nan 0.000 0.435 27 A N 1.354 124.152 122.820 -0.037 0.000 1.902 27 A HA 0.153 4.473 4.320 0.000 0.000 0.217 27 A C 2.624 180.182 177.584 -0.043 0.000 1.181 27 A CA 1.841 53.858 52.037 -0.035 0.000 0.623 27 A CB -1.045 17.938 19.000 -0.028 0.000 0.818 27 A HN 0.512 nan 8.150 nan 0.000 0.443 28 A N -0.438 122.352 122.820 -0.050 0.000 1.930 28 A HA 0.038 4.358 4.320 0.000 0.000 0.217 28 A C 2.131 179.664 177.584 -0.084 0.000 1.175 28 A CA 1.383 53.384 52.037 -0.060 0.000 0.627 28 A CB -0.497 18.464 19.000 -0.065 0.000 0.815 28 A HN 0.464 nan 8.150 nan 0.000 0.443 29 L N -1.044 120.126 121.223 -0.089 0.000 2.156 29 L HA -0.118 4.222 4.340 0.000 0.000 0.208 29 L C 2.502 179.308 176.870 -0.106 0.000 1.095 29 L CA 1.181 55.952 54.840 -0.115 0.000 0.770 29 L CB -0.437 41.565 42.059 -0.094 0.000 0.914 29 L HN 0.453 nan 8.230 nan 0.000 0.439 30 E N -0.407 119.749 120.200 -0.073 0.000 2.072 30 E HA -0.146 4.204 4.350 0.000 0.000 0.190 30 E C 2.093 178.659 176.600 -0.056 0.000 0.982 30 E CA 1.626 57.992 56.400 -0.058 0.000 0.803 30 E CB 0.016 29.692 29.700 -0.041 0.000 0.755 30 E HN 0.391 nan 8.360 nan 0.000 0.453 31 T N 1.344 115.866 114.554 -0.053 0.000 2.746 31 T HA -0.136 4.215 4.350 0.000 0.000 0.267 31 T C 1.960 176.629 174.700 -0.052 0.000 1.039 31 T CA 0.868 62.943 62.100 -0.041 0.000 1.142 31 T CB -0.180 68.670 68.868 -0.031 0.000 0.866 31 T HN 0.090 nan 8.240 nan 0.000 0.444 32 I N 0.501 121.016 120.570 -0.093 0.000 2.179 32 I HA -0.149 4.021 4.170 0.000 0.000 0.242 32 I C 2.261 178.299 176.117 -0.132 0.000 1.088 32 I CA 1.317 62.531 61.300 -0.143 0.000 1.357 32 I CB -0.325 37.486 38.000 -0.316 0.000 1.051 32 I HN 0.214 nan 8.210 nan 0.000 0.409 33 I N 0.161 120.655 120.570 -0.128 0.000 2.163 33 I HA -0.291 3.879 4.170 0.000 0.000 0.243 33 I C 2.573 178.667 176.117 -0.039 0.000 1.085 33 I CA 1.363 62.613 61.300 -0.083 0.000 1.347 33 I CB -0.416 37.541 38.000 -0.072 0.000 1.044 33 I HN 0.249 nan 8.210 nan 0.000 0.408 34 E N 0.756 120.936 120.200 -0.033 0.000 2.106 34 E HA -0.193 4.157 4.350 0.000 0.000 0.192 34 E C 2.314 178.913 176.600 -0.002 0.000 0.984 34 E CA 1.392 57.783 56.400 -0.014 0.000 0.806 34 E CB -0.143 29.548 29.700 -0.014 0.000 0.750 34 E HN 0.501 nan 8.360 nan 0.000 0.458 35 A N 0.940 123.759 122.820 -0.001 0.000 1.877 35 A HA -0.142 4.178 4.320 0.000 0.000 0.216 35 A C 2.587 180.191 177.584 0.033 0.000 1.186 35 A CA 1.474 53.522 52.037 0.018 0.000 0.620 35 A CB -0.710 18.305 19.000 0.026 0.000 0.822 35 A HN 0.131 nan 8.150 nan 0.000 0.443 36 V N -0.096 119.840 119.914 0.036 0.000 2.343 36 V HA -0.226 3.894 4.120 0.000 0.000 0.247 36 V C 2.769 178.889 176.094 0.042 0.000 1.051 36 V CA 2.345 64.680 62.300 0.059 0.000 1.036 36 V CB -0.897 30.969 31.823 0.072 0.000 0.654 36 V HN 0.547 nan 8.190 nan 0.000 0.451 37 S N 0.909 116.624 115.700 0.025 0.000 2.382 37 S HA -0.145 4.325 4.470 0.000 0.000 0.228 37 S C 1.959 176.571 174.600 0.020 0.000 1.027 37 S CA 1.614 59.826 58.200 0.020 0.000 0.991 37 S CB -0.302 62.904 63.200 0.010 0.000 0.823 37 S HN 0.792 nan 8.310 nan 0.000 0.469 38 S N 0.325 116.036 115.700 0.018 0.000 2.650 38 S HA 0.401 4.871 4.470 0.000 0.000 0.219 38 S C 1.293 175.906 174.600 0.022 0.000 0.960 38 S CA 0.389 58.599 58.200 0.017 0.000 0.925 38 S CB 0.038 63.246 63.200 0.014 0.000 0.775 38 S HN 0.729 nan 8.310 nan 0.000 0.525 39 G N 1.082 109.899 108.800 0.029 0.000 2.132 39 G HA2 -0.202 3.758 3.960 0.000 0.000 0.228 39 G HA3 -0.202 3.758 3.960 0.000 0.000 0.228 39 G C -0.460 174.462 174.900 0.036 0.000 1.000 39 G CA -0.028 45.091 45.100 0.032 0.000 0.693 39 G HN 0.570 nan 8.290 nan 0.000 0.515 40 D N 0.316 120.741 120.400 0.042 0.000 2.177 40 D HA 0.474 5.114 4.640 0.000 0.000 0.247 40 D C 0.290 176.632 176.300 0.069 0.000 1.063 40 D CA -0.473 53.556 54.000 0.047 0.000 0.867 40 D CB 0.900 41.725 40.800 0.042 0.000 1.168 40 D HN 0.217 nan 8.370 nan 0.000 0.445 41 K N 2.650 123.091 120.400 0.070 0.000 2.258 41 K HA 0.322 4.642 4.320 0.000 0.000 0.284 41 K C -1.051 175.619 176.600 0.116 0.000 1.051 41 K CA -0.617 55.725 56.287 0.092 0.000 0.923 41 K CB 0.810 33.347 32.500 0.061 0.000 1.046 41 K HN 0.183 nan 8.250 nan 0.000 0.474 42 V N 4.659 124.686 119.914 0.188 0.000 2.318 42 V HA 0.146 4.266 4.120 0.000 0.000 0.271 42 V C -0.334 175.905 176.094 0.242 0.000 1.030 42 V CA -0.526 61.914 62.300 0.234 0.000 0.844 42 V CB 1.169 33.185 31.823 0.321 0.000 1.015 42 V HN 0.797 nan 8.190 nan 0.000 0.460 43 T N 7.323 121.969 114.554 0.152 0.000 2.749 43 T HA 0.620 4.970 4.350 0.000 0.000 0.287 43 T C -0.262 174.521 174.700 0.138 0.000 0.970 43 T CA -0.228 61.938 62.100 0.110 0.000 0.980 43 T CB 0.616 69.516 68.868 0.054 0.000 0.924 43 T HN 0.375 nan 8.240 nan 0.000 0.456 44 L N 4.112 125.440 121.223 0.174 0.000 2.345 44 L HA 0.446 4.786 4.340 0.000 0.000 0.274 44 L C 0.396 177.366 176.870 0.167 0.000 0.999 44 L CA -1.373 53.582 54.840 0.192 0.000 0.849 44 L CB 1.292 43.524 42.059 0.290 0.000 1.220 44 L HN 0.463 nan 8.230 nan 0.000 0.422 45 V N 0.550 120.528 119.914 0.106 0.000 2.644 45 V HA 0.400 4.520 4.120 0.000 0.000 0.305 45 V C 1.243 177.399 176.094 0.104 0.000 1.053 45 V CA 0.804 63.152 62.300 0.080 0.000 1.186 45 V CB 0.082 31.936 31.823 0.052 0.000 0.895 45 V HN 1.080 nan 8.190 nan 0.000 0.490 46 G N 3.310 112.165 108.800 0.091 0.000 2.900 46 G HA2 -0.375 3.585 3.960 0.000 0.000 0.223 46 G HA3 -0.375 3.585 3.960 0.000 0.000 0.223 46 G C 0.435 175.434 174.900 0.166 0.000 1.293 46 G CA 0.912 46.076 45.100 0.106 0.000 0.792 46 G HN 1.080 nan 8.290 nan 0.000 0.527 47 F N 2.480 122.457 119.950 0.046 0.000 1.999 47 F HA 0.419 4.946 4.527 0.000 0.000 0.293 47 F C 1.779 177.714 175.800 0.226 0.000 1.173 47 F CA 3.438 61.498 58.000 0.100 0.000 1.162 47 F CB -0.275 38.779 39.000 0.090 0.000 0.981 47 F HN 1.117 nan 8.300 nan 0.000 0.479 48 G N -1.352 107.530 108.800 0.136 0.000 2.325 48 G HA2 0.407 4.367 3.960 0.000 0.000 0.295 48 G HA3 0.407 4.367 3.960 0.000 0.000 0.295 48 G C -1.807 172.960 174.900 -0.222 0.000 1.274 48 G CA -0.273 44.664 45.100 -0.273 0.000 0.857 48 G HN 0.682 nan 8.290 nan 0.000 0.499 49 S N -0.923 114.453 115.700 -0.540 0.000 2.526 49 S HA 0.841 5.311 4.470 0.000 0.000 0.293 49 S C -1.269 173.102 174.600 -0.381 0.000 1.092 49 S CA -0.753 57.272 58.200 -0.292 0.000 0.980 49 S CB 1.743 64.846 63.200 -0.161 0.000 1.048 49 S HN 0.653 nan 8.310 nan 0.000 0.483 50 F N 1.338 121.389 119.950 0.168 0.000 2.480 50 F HA 0.699 5.226 4.527 0.000 0.000 0.329 50 F C 0.554 176.415 175.800 0.101 0.000 1.091 50 F CA -0.454 57.663 58.000 0.195 0.000 0.972 50 F CB 1.834 40.973 39.000 0.232 0.000 1.150 50 F HN 0.882 nan 8.300 nan 0.000 0.467 51 E N -0.154 120.199 120.200 0.256 0.000 2.407 51 E HA 0.503 4.853 4.350 0.000 0.000 0.279 51 E C -1.659 175.018 176.600 0.128 0.000 1.012 51 E CA -1.145 55.346 56.400 0.152 0.000 0.800 51 E CB 1.607 31.357 29.700 0.083 0.000 1.276 51 E HN 0.337 nan 8.360 nan 0.000 0.452 52 S N 0.477 116.232 115.700 0.091 0.000 2.580 52 S HA 0.390 4.861 4.470 0.000 0.000 0.274 52 S C -0.456 174.176 174.600 0.053 0.000 1.329 52 S CA -0.540 57.702 58.200 0.070 0.000 1.036 52 S CB 0.384 63.616 63.200 0.053 0.000 0.919 52 S HN 0.311 nan 8.310 nan 0.000 0.515 53 R N 1.758 122.285 120.500 0.046 0.000 2.575 53 R HA 0.284 4.624 4.340 0.000 0.000 0.293 53 R C -0.965 175.351 176.300 0.027 0.000 0.983 53 R CA -0.756 55.364 56.100 0.033 0.000 0.887 53 R CB 1.540 31.859 30.300 0.031 0.000 1.184 53 R HN 0.557 nan 8.270 nan 0.000 0.445 54 E N 3.138 123.350 120.200 0.020 0.000 2.316 54 E HA 0.156 4.506 4.350 0.000 0.000 0.275 54 E C -0.271 176.337 176.600 0.014 0.000 1.029 54 E CA -0.076 56.334 56.400 0.016 0.000 0.871 54 E CB 1.075 30.783 29.700 0.013 0.000 1.022 54 E HN 0.174 nan 8.360 nan 0.000 0.418 55 R N 2.779 123.287 120.500 0.013 0.000 2.494 55 R HA 0.344 4.684 4.340 0.000 0.000 0.305 55 R C 0.037 176.342 176.300 0.009 0.000 0.959 55 R CA -0.710 55.397 56.100 0.011 0.000 0.864 55 R CB 1.739 32.047 30.300 0.012 0.000 1.159 55 R HN 0.327 nan 8.270 nan 0.000 0.446 56 K N 0.850 121.254 120.400 0.007 0.000 2.107 56 K HA 0.382 4.702 4.320 0.000 0.000 0.251 56 K C 0.060 176.663 176.600 0.005 0.000 1.012 56 K CA -0.333 55.958 56.287 0.006 0.000 0.920 56 K CB 0.898 33.401 32.500 0.004 0.000 1.033 56 K HN 0.652 nan 8.250 nan 0.000 0.478 57 A N 2.232 125.055 122.820 0.005 0.000 2.511 57 A HA 0.093 4.413 4.320 0.000 0.000 0.242 57 A C -0.289 177.298 177.584 0.004 0.000 1.069 57 A CA 0.240 52.279 52.037 0.004 0.000 0.763 57 A CB -0.112 18.890 19.000 0.004 0.000 1.001 57 A HN 0.801 nan 8.150 nan 0.000 0.498 58 R N 2.188 122.691 120.500 0.004 0.000 2.725 58 R HA 0.575 4.915 4.340 0.000 0.000 0.277 58 R C -0.957 175.345 176.300 0.003 0.000 0.987 58 R CA -0.778 55.324 56.100 0.003 0.000 0.901 58 R CB 1.468 31.770 30.300 0.003 0.000 1.207 58 R HN 0.662 nan 8.270 nan 0.000 0.463 59 E N 0.558 120.759 120.200 0.002 0.000 2.373 59 E HA 0.310 4.660 4.350 0.000 0.000 0.267 59 E C -0.220 176.382 176.600 0.002 0.000 1.032 59 E CA 0.250 56.651 56.400 0.002 0.000 0.889 59 E CB 1.259 30.960 29.700 0.002 0.000 0.984 59 E HN 0.711 nan 8.360 nan 0.000 0.425 60 G N 2.196 110.997 108.800 0.002 0.000 2.866 60 G HA2 0.562 4.522 3.960 0.000 0.000 0.289 60 G HA3 0.562 4.522 3.960 0.000 0.000 0.289 60 G C -1.307 173.594 174.900 0.002 0.000 1.396 60 G CA -0.673 44.429 45.100 0.002 0.000 0.848 60 G HN 0.415 nan 8.290 nan 0.000 0.515 61 R N 0.378 120.879 120.500 0.002 0.000 2.538 61 R HA 0.251 4.591 4.340 0.000 0.000 0.292 61 R C -0.962 175.339 176.300 0.002 0.000 1.008 61 R CA -0.815 55.286 56.100 0.002 0.000 0.896 61 R CB 1.418 31.719 30.300 0.001 0.000 1.187 61 R HN 0.540 nan 8.270 nan 0.000 0.440 62 N N 5.367 124.069 118.700 0.002 0.000 2.434 62 N HA 0.013 4.753 4.740 0.000 0.000 0.268 62 N C -1.668 173.843 175.510 0.002 0.000 1.256 62 N CA -1.237 51.814 53.050 0.002 0.000 0.914 62 N CB 1.258 39.746 38.487 0.002 0.000 1.088 62 N HN 0.418 nan 8.380 nan 0.000 0.478 63 P HA -0.072 nan 4.420 nan 0.000 0.223 63 P C 0.465 177.766 177.300 0.001 0.000 1.151 63 P CA 1.043 64.144 63.100 0.001 0.000 0.787 63 P CB 0.491 32.192 31.700 0.002 0.000 0.788 64 K N -0.553 119.848 120.400 0.001 0.000 2.356 64 K HA 0.086 4.406 4.320 0.000 0.000 0.195 64 K C 1.741 178.342 176.600 0.001 0.000 1.037 64 K CA 1.329 57.617 56.287 0.001 0.000 1.014 64 K CB -0.268 32.233 32.500 0.001 0.000 0.815 64 K HN 0.308 nan 8.250 nan 0.000 0.507 65 T N -3.246 111.309 114.554 0.001 0.000 2.954 65 T HA 0.051 4.401 4.350 0.000 0.000 0.252 65 T C 0.866 175.566 174.700 0.001 0.000 0.983 65 T CA 0.492 62.592 62.100 0.001 0.000 0.941 65 T CB 0.025 68.893 68.868 0.001 0.000 1.141 65 T HN 0.108 nan 8.240 nan 0.000 0.500 66 N N 0.982 119.683 118.700 0.001 0.000 2.936 66 N HA -0.216 4.525 4.740 0.000 0.000 0.236 66 N C -0.327 175.184 175.510 0.001 0.000 0.930 66 N CA 1.299 54.350 53.050 0.001 0.000 0.966 66 N CB -1.644 36.843 38.487 0.001 0.000 1.090 66 N HN 0.808 nan 8.380 nan 0.000 0.592 67 E N 1.133 121.333 120.200 0.001 0.000 2.265 67 E HA 0.057 4.408 4.350 0.000 0.000 0.272 67 E C -0.082 176.519 176.600 0.001 0.000 1.067 67 E CA -0.443 55.958 56.400 0.001 0.000 0.900 67 E CB 0.423 30.124 29.700 0.001 0.000 1.017 67 E HN 0.205 nan 8.360 nan 0.000 0.431 68 K N 4.137 124.538 120.400 0.001 0.000 2.489 68 K HA 0.023 4.343 4.320 0.000 0.000 0.278 68 K C -0.636 175.965 176.600 0.001 0.000 1.000 68 K CA 0.489 56.777 56.287 0.001 0.000 1.012 68 K CB 0.282 32.783 32.500 0.001 0.000 0.903 68 K HN 0.411 nan 8.250 nan 0.000 0.485 69 M N 0.783 120.385 119.600 0.002 0.000 2.631 69 M HA 0.453 4.933 4.480 0.000 0.000 0.288 69 M C -1.069 175.232 176.300 0.002 0.000 1.260 69 M CA -0.679 54.622 55.300 0.002 0.000 0.842 69 M CB 1.794 34.395 32.600 0.002 0.000 1.743 69 M HN 0.481 nan 8.290 nan 0.000 0.461 70 E N 1.136 121.338 120.200 0.002 0.000 2.134 70 E HA 0.588 4.938 4.350 0.000 0.000 0.278 70 E C -1.469 175.133 176.600 0.003 0.000 0.959 70 E CA -0.577 55.824 56.400 0.003 0.000 0.783 70 E CB 0.907 30.608 29.700 0.003 0.000 1.095 70 E HN 0.760 nan 8.360 nan 0.000 0.399 71 I N 7.842 128.414 120.570 0.004 0.000 2.337 71 I HA 0.192 4.363 4.170 0.000 0.000 0.291 71 I C -1.810 174.310 176.117 0.005 0.000 1.046 71 I CA -1.913 59.389 61.300 0.004 0.000 1.324 71 I CB 0.694 38.697 38.000 0.005 0.000 1.409 71 I HN 0.426 nan 8.210 nan 0.000 0.494 72 P HA 0.042 nan 4.420 nan 0.000 0.268 72 P C -0.453 176.851 177.300 0.006 0.000 1.208 72 P CA -0.379 62.725 63.100 0.005 0.000 0.777 72 P CB 0.585 32.288 31.700 0.005 0.000 0.875 73 A N 1.652 124.476 122.820 0.006 0.000 2.477 73 A HA 0.452 4.772 4.320 0.000 0.000 0.246 73 A C 0.604 178.194 177.584 0.009 0.000 1.078 73 A CA 0.579 52.620 52.037 0.007 0.000 0.770 73 A CB -0.413 18.591 19.000 0.007 0.000 1.011 73 A HN 0.633 nan 8.150 nan 0.000 0.494 74 T N 0.851 115.411 114.554 0.011 0.000 2.754 74 T HA 0.645 4.995 4.350 0.000 0.000 0.296 74 T C -1.278 173.431 174.700 0.015 0.000 1.205 74 T CA -0.828 61.279 62.100 0.012 0.000 1.009 74 T CB 0.935 69.810 68.868 0.013 0.000 1.368 74 T HN 0.849 nan 8.240 nan 0.000 0.509 75 R N 1.299 121.810 120.500 0.018 0.000 2.480 75 R HA 0.733 5.073 4.340 0.000 0.000 0.306 75 R C -0.727 175.590 176.300 0.028 0.000 0.958 75 R CA -0.831 55.283 56.100 0.023 0.000 0.861 75 R CB 1.201 31.515 30.300 0.023 0.000 1.171 75 R HN 0.468 nan 8.270 nan 0.000 0.445 76 V N -0.709 119.226 119.914 0.034 0.000 2.667 76 V HA 0.606 4.726 4.120 0.000 0.000 0.308 76 V C -2.603 173.526 176.094 0.060 0.000 1.048 76 V CA -3.041 59.284 62.300 0.042 0.000 0.928 76 V CB 1.551 33.398 31.823 0.039 0.000 1.004 76 V HN 0.604 nan 8.190 nan 0.000 0.444 77 P HA 0.565 nan 4.420 nan 0.000 0.276 77 P C -0.488 176.895 177.300 0.139 0.000 1.230 77 P CA 0.253 63.419 63.100 0.111 0.000 0.776 77 P CB 1.080 32.843 31.700 0.106 0.000 0.888 78 A N 2.863 125.788 122.820 0.176 0.000 2.435 78 A HA 0.868 5.188 4.320 0.000 0.000 0.296 78 A C -1.604 176.149 177.584 0.281 0.000 1.147 78 A CA -0.522 51.620 52.037 0.175 0.000 0.775 78 A CB 1.152 20.208 19.000 0.094 0.000 1.340 78 A HN 0.467 nan 8.150 nan 0.000 0.427 79 F N 0.092 120.043 119.950 0.000 0.000 2.596 79 F HA 0.646 5.173 4.527 0.000 0.000 0.311 79 F C -0.653 175.039 175.800 -0.179 0.000 1.116 79 F CA -0.150 57.767 58.000 -0.138 0.000 0.957 79 F CB 2.163 41.081 39.000 -0.137 0.000 1.250 79 F HN 0.416 nan 8.300 nan 0.000 0.444 80 S N 3.710 118.743 115.700 -1.111 0.000 2.502 80 S HA 0.812 5.283 4.470 0.000 0.000 0.304 80 S C -0.654 173.134 174.600 -1.353 0.000 1.097 80 S CA -0.553 57.110 58.200 -0.894 0.000 1.045 80 S CB 1.523 64.429 63.200 -0.490 0.000 1.019 80 S HN 0.885 nan 8.310 nan 0.000 0.481 81 A N 2.697 125.001 122.820 -0.860 0.000 2.366 81 A HA 0.670 4.990 4.320 0.000 0.000 0.272 81 A C 0.819 178.209 177.584 -0.324 0.000 1.135 81 A CA -0.291 51.397 52.037 -0.582 0.000 0.804 81 A CB -0.087 18.676 19.000 -0.394 0.000 1.064 81 A HN 0.864 nan 8.150 nan 0.000 0.499 82 G N 0.482 109.176 108.800 -0.177 0.000 2.616 82 G HA2 0.288 4.248 3.960 0.000 0.000 0.268 82 G HA3 0.288 4.248 3.960 0.000 0.000 0.268 82 G C 0.892 175.792 174.900 -0.000 0.000 1.213 82 G CA -0.216 44.842 45.100 -0.070 0.000 0.926 82 G HN 0.866 nan 8.290 nan 0.000 0.523 83 K N -0.510 119.891 120.400 0.002 0.000 2.032 83 K HA -0.144 4.176 4.320 0.000 0.000 0.209 83 K C 2.459 179.091 176.600 0.053 0.000 1.048 83 K CA 1.439 57.734 56.287 0.014 0.000 0.927 83 K CB -0.259 32.245 32.500 0.007 0.000 0.712 83 K HN 0.325 nan 8.250 nan 0.000 0.441 84 L N 0.784 122.051 121.223 0.075 0.000 2.042 84 L HA -0.168 4.172 4.340 0.000 0.000 0.210 84 L C 2.136 179.105 176.870 0.164 0.000 1.076 84 L CA 1.646 56.542 54.840 0.093 0.000 0.749 84 L CB -0.778 41.327 42.059 0.077 0.000 0.893 84 L HN 0.147 nan 8.230 nan 0.000 0.432 85 F N 0.923 120.876 119.950 0.004 0.000 2.075 85 F HA -0.172 4.355 4.527 0.000 0.000 0.297 85 F C 2.652 178.442 175.800 -0.017 0.000 1.113 85 F CA 1.752 59.748 58.000 -0.008 0.000 1.218 85 F CB -0.581 38.369 39.000 -0.083 0.000 0.984 85 F HN 0.134 nan 8.300 nan 0.000 0.472 86 R N -0.071 120.514 120.500 0.142 0.000 2.120 86 R HA -0.139 4.201 4.340 0.000 0.000 0.234 86 R C 1.998 178.323 176.300 0.042 0.000 1.123 86 R CA 1.480 57.586 56.100 0.010 0.000 0.975 86 R CB -0.421 29.854 30.300 -0.041 0.000 0.866 86 R HN 0.416 nan 8.270 nan 0.000 0.446 87 E N 0.126 120.368 120.200 0.070 0.000 2.230 87 E HA -0.042 4.309 4.350 0.000 0.000 0.192 87 E C 1.685 178.327 176.600 0.070 0.000 0.987 87 E CA 0.369 56.802 56.400 0.054 0.000 0.841 87 E CB 0.325 30.052 29.700 0.044 0.000 0.783 87 E HN 0.079 nan 8.360 nan 0.000 0.481 88 K N 0.388 120.855 120.400 0.112 0.000 2.167 88 K HA -0.014 4.306 4.320 0.000 0.000 0.203 88 K C 2.005 178.674 176.600 0.115 0.000 1.052 88 K CA 0.521 56.876 56.287 0.113 0.000 0.956 88 K CB 0.042 32.623 32.500 0.135 0.000 0.735 88 K HN 0.043 nan 8.250 nan 0.000 0.451 89 V N 0.615 120.607 119.914 0.130 0.000 2.535 89 V HA 0.005 4.125 4.120 0.000 0.000 0.246 89 V C 0.853 176.970 176.094 0.037 0.000 1.045 89 V CA 1.165 63.514 62.300 0.081 0.000 1.058 89 V CB -0.096 31.748 31.823 0.036 0.000 0.689 89 V HN 0.204 nan 8.190 nan 0.000 0.461 90 A N 0.740 123.578 122.820 0.029 0.000 2.745 90 A HA 0.678 4.998 4.320 0.000 0.000 0.301 90 A C -2.979 174.615 177.584 0.017 0.000 1.188 90 A CA -1.189 50.856 52.037 0.014 0.000 0.746 90 A CB 0.598 19.596 19.000 -0.003 0.000 1.207 90 A HN 0.197 nan 8.150 nan 0.000 0.432 91 P HA 0.396 nan 4.420 nan 0.000 0.271 91 P C -2.035 175.271 177.300 0.011 0.000 1.216 91 P CA -0.431 62.681 63.100 0.019 0.000 0.771 91 P CB 0.153 31.865 31.700 0.021 0.000 0.864 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P CA 0.000 63.103 63.100 0.005 0.000 0.800 92 P CB 0.000 31.703 31.700 0.004 0.000 0.726