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 3n30_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 1 M C 0.000 176.230 176.300 -0.117 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.554 32.600 -0.076 0.000 0.000 2 Q N 1.388 121.092 119.800 -0.160 0.000 2.375 2 Q HA 0.881 5.221 4.340 -0.000 0.000 0.271 2 Q C -1.760 174.019 176.000 -0.368 0.000 1.074 2 Q CA -0.841 54.805 55.803 -0.261 0.000 0.808 2 Q CB 3.144 31.710 28.738 -0.285 0.000 1.327 2 Q HN 0.693 nan 8.270 nan 0.000 0.441 3 I N -1.833 118.466 120.570 -0.452 0.000 3.102 3 I HA 0.634 4.804 4.170 -0.000 0.000 0.310 3 I C -1.530 174.249 176.117 -0.563 0.000 1.246 3 I CA -0.981 60.021 61.300 -0.496 0.000 0.979 3 I CB 1.754 39.598 38.000 -0.261 0.000 1.267 3 I HN 0.367 nan 8.210 nan 0.000 0.451 4 F N 2.122 122.034 119.950 -0.062 0.000 2.523 4 F HA 0.821 5.348 4.527 -0.000 0.000 0.329 4 F C -0.196 175.555 175.800 -0.081 0.000 1.061 4 F CA -1.068 56.897 58.000 -0.059 0.000 0.967 4 F CB 2.102 41.072 39.000 -0.050 0.000 1.218 4 F HN 0.154 nan 8.300 nan 0.000 0.480 5 V N 1.716 121.712 119.914 0.138 0.000 2.524 5 V HA 0.341 4.461 4.120 -0.000 0.000 0.297 5 V C -0.806 175.307 176.094 0.031 0.000 1.035 5 V CA -1.083 61.238 62.300 0.035 0.000 0.867 5 V CB 1.821 33.654 31.823 0.016 0.000 1.004 5 V HN 0.630 nan 8.190 nan 0.000 0.426 6 K N 2.886 123.275 120.400 -0.018 0.000 2.347 6 K HA 0.458 4.777 4.320 -0.000 0.000 0.262 6 K C 0.199 176.869 176.600 0.117 0.000 1.052 6 K CA -0.155 56.157 56.287 0.042 0.000 0.946 6 K CB 1.194 33.718 32.500 0.040 0.000 1.220 6 K HN 0.795 nan 8.250 nan 0.000 0.450 7 T N 2.804 117.406 114.554 0.080 0.000 2.855 7 T HA -0.012 4.338 4.350 -0.000 0.000 0.314 7 T C 1.554 176.306 174.700 0.086 0.000 1.077 7 T CA -0.206 61.940 62.100 0.075 0.000 1.095 7 T CB 0.398 69.294 68.868 0.046 0.000 0.987 7 T HN 0.682 nan 8.240 nan 0.000 0.546 8 L N 3.656 124.918 121.223 0.065 0.000 2.051 8 L HA -0.109 4.231 4.340 -0.000 0.000 0.214 8 L C 2.642 179.531 176.870 0.032 0.000 1.076 8 L CA 2.688 57.553 54.840 0.042 0.000 0.758 8 L CB -1.552 40.519 42.059 0.020 0.000 0.890 8 L HN 0.998 nan 8.230 nan 0.000 0.433 9 T N -2.706 111.865 114.554 0.028 0.000 2.848 9 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 9 T C 1.605 176.317 174.700 0.021 0.000 1.081 9 T CA 1.687 63.799 62.100 0.020 0.000 1.125 9 T CB -0.726 68.153 68.868 0.018 0.000 0.848 9 T HN 1.018 nan 8.240 nan 0.000 0.503 10 G N 0.833 109.653 108.800 0.032 0.000 2.238 10 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 10 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 10 G C 0.045 174.959 174.900 0.024 0.000 0.996 10 G CA 0.226 45.343 45.100 0.029 0.000 0.632 10 G HN 0.917 nan 8.290 nan 0.000 0.503 11 K N 1.405 121.820 120.400 0.024 0.000 2.436 11 K HA 0.432 4.752 4.320 -0.000 0.000 0.275 11 K C -0.548 176.067 176.600 0.025 0.000 0.999 11 K CA 1.091 57.390 56.287 0.020 0.000 0.980 11 K CB 0.180 32.693 32.500 0.021 0.000 0.919 11 K HN 0.117 nan 8.250 nan 0.000 0.484 12 T N 6.182 120.747 114.554 0.018 0.000 3.141 12 T HA 0.213 4.563 4.350 -0.000 0.000 0.377 12 T C -0.204 174.532 174.700 0.060 0.000 1.258 12 T CA -0.877 61.238 62.100 0.024 0.000 1.263 12 T CB -0.066 68.784 68.868 -0.030 0.000 1.066 12 T HN 0.517 nan 8.240 nan 0.000 0.546 13 I N 0.410 121.024 120.570 0.072 0.000 2.577 13 I HA 0.802 4.972 4.170 -0.000 0.000 0.300 13 I C -0.122 176.072 176.117 0.129 0.000 0.990 13 I CA -0.635 60.715 61.300 0.084 0.000 1.283 13 I CB 1.196 39.225 38.000 0.047 0.000 1.411 13 I HN 0.468 nan 8.210 nan 0.000 0.515 14 T N 5.677 120.305 114.554 0.122 0.000 2.841 14 T HA 0.675 5.025 4.350 -0.000 0.000 0.283 14 T C -0.992 173.683 174.700 -0.042 0.000 1.000 14 T CA -0.487 61.665 62.100 0.087 0.000 0.977 14 T CB 1.135 70.133 68.868 0.217 0.000 0.979 14 T HN 0.487 nan 8.240 nan 0.000 0.446 15 L N 3.382 124.531 121.223 -0.123 0.000 2.342 15 L HA 0.630 4.969 4.340 -0.000 0.000 0.271 15 L C 0.202 176.989 176.870 -0.138 0.000 1.008 15 L CA -0.612 54.165 54.840 -0.106 0.000 0.818 15 L CB 1.862 43.867 42.059 -0.091 0.000 1.296 15 L HN 0.683 nan 8.230 nan 0.000 0.427 16 E N 1.780 121.922 120.200 -0.097 0.000 2.197 16 E HA 0.627 4.977 4.350 -0.000 0.000 0.281 16 E C -0.898 175.654 176.600 -0.081 0.000 0.995 16 E CA -0.115 56.229 56.400 -0.093 0.000 0.808 16 E CB 1.912 31.572 29.700 -0.067 0.000 1.093 16 E HN 0.431 nan 8.360 nan 0.000 0.394 17 V N 0.204 120.066 119.914 -0.086 0.000 3.181 17 V HA 0.625 4.745 4.120 -0.000 0.000 0.307 17 V C -0.696 175.360 176.094 -0.063 0.000 1.310 17 V CA -0.956 61.299 62.300 -0.075 0.000 1.067 17 V CB 2.182 33.949 31.823 -0.092 0.000 1.081 17 V HN 0.533 nan 8.190 nan 0.000 0.453 18 E N 0.580 120.748 120.200 -0.053 0.000 2.266 18 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 18 E C -2.344 174.231 176.600 -0.041 0.000 0.879 18 E CA -1.973 54.402 56.400 -0.042 0.000 0.762 18 E CB 2.754 32.435 29.700 -0.031 0.000 1.199 18 E HN 0.548 nan 8.360 nan 0.000 0.422 19 P HA -0.154 nan 4.420 nan 0.000 0.218 19 P C 0.288 177.576 177.300 -0.020 0.000 1.146 19 P CA 1.255 64.337 63.100 -0.030 0.000 0.820 19 P CB 0.297 31.983 31.700 -0.023 0.000 0.778 20 S N -1.546 114.144 115.700 -0.017 0.000 2.574 20 S HA 0.105 4.575 4.470 -0.000 0.000 0.242 20 S C 0.240 174.836 174.600 -0.008 0.000 0.982 20 S CA -0.274 57.920 58.200 -0.009 0.000 0.977 20 S CB -0.378 62.817 63.200 -0.009 0.000 0.814 20 S HN 0.109 nan 8.310 nan 0.000 0.464 21 D N 3.764 124.155 120.400 -0.014 0.000 2.389 21 D HA 0.129 4.769 4.640 -0.000 0.000 0.247 21 D C 0.745 177.044 176.300 -0.002 0.000 1.128 21 D CA 0.395 54.386 54.000 -0.015 0.000 0.884 21 D CB 1.274 42.056 40.800 -0.030 0.000 1.194 21 D HN 0.321 nan 8.370 nan 0.000 0.441 22 T N 0.012 114.568 114.554 0.003 0.000 2.802 22 T HA 0.070 4.420 4.350 -0.000 0.000 0.305 22 T C 1.896 176.600 174.700 0.006 0.000 1.053 22 T CA -0.823 61.288 62.100 0.017 0.000 1.058 22 T CB 0.746 69.624 68.868 0.016 0.000 0.988 22 T HN 0.148 nan 8.240 nan 0.000 0.539 23 I N 0.480 121.059 120.570 0.015 0.000 2.226 23 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 23 I C 2.596 178.703 176.117 -0.017 0.000 1.100 23 I CA 1.268 62.558 61.300 -0.018 0.000 1.374 23 I CB -1.669 36.315 38.000 -0.027 0.000 1.057 23 I HN 0.884 nan 8.210 nan 0.000 0.413 24 E N 1.200 121.399 120.200 -0.002 0.000 2.086 24 E HA -0.273 4.077 4.350 -0.000 0.000 0.200 24 E C 1.988 178.582 176.600 -0.010 0.000 1.012 24 E CA 1.873 58.270 56.400 -0.004 0.000 0.812 24 E CB -0.089 29.613 29.700 0.003 0.000 0.743 24 E HN 0.571 nan 8.360 nan 0.000 0.453 25 N N -0.651 118.042 118.700 -0.012 0.000 2.120 25 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 25 N C 1.890 177.385 175.510 -0.024 0.000 1.024 25 N CA 1.201 54.241 53.050 -0.017 0.000 0.852 25 N CB 0.110 38.586 38.487 -0.017 0.000 1.003 25 N HN 0.013 nan 8.380 nan 0.000 0.424 26 V N 1.907 121.802 119.914 -0.032 0.000 2.233 26 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 26 V C 2.116 178.191 176.094 -0.031 0.000 1.050 26 V CA 1.645 63.921 62.300 -0.041 0.000 1.010 26 V CB -0.557 31.233 31.823 -0.057 0.000 0.637 26 V HN 0.262 nan 8.190 nan 0.000 0.444 27 K N 0.339 120.723 120.400 -0.026 0.000 2.127 27 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 27 K C 2.267 178.858 176.600 -0.014 0.000 1.047 27 K CA 1.727 58.002 56.287 -0.018 0.000 0.927 27 K CB -0.487 32.004 32.500 -0.015 0.000 0.716 27 K HN 0.522 nan 8.250 nan 0.000 0.450 28 A N 1.647 124.459 122.820 -0.014 0.000 1.930 28 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 28 A C 1.801 179.377 177.584 -0.014 0.000 1.175 28 A CA 1.241 53.271 52.037 -0.012 0.000 0.627 28 A CB -0.183 18.811 19.000 -0.011 0.000 0.815 28 A HN 0.177 nan 8.150 nan 0.000 0.443 29 K N -0.608 119.781 120.400 -0.019 0.000 2.362 29 K HA 0.018 4.338 4.320 -0.000 0.000 0.200 29 K C 1.491 178.081 176.600 -0.017 0.000 1.046 29 K CA 1.024 57.298 56.287 -0.021 0.000 0.952 29 K CB -0.202 32.280 32.500 -0.030 0.000 0.753 29 K HN 0.570 nan 8.250 nan 0.000 0.466 30 I N 0.297 120.859 120.570 -0.015 0.000 2.628 30 I HA -0.196 3.974 4.170 -0.000 0.000 0.255 30 I C 2.695 178.809 176.117 -0.005 0.000 1.119 30 I CA 0.464 61.759 61.300 -0.009 0.000 1.448 30 I CB -0.057 37.938 38.000 -0.008 0.000 1.133 30 I HN 0.128 nan 8.210 nan 0.000 0.438 31 Q N 1.462 121.259 119.800 -0.006 0.000 1.985 31 Q HA -0.273 4.067 4.340 -0.000 0.000 0.207 31 Q C 0.611 176.609 176.000 -0.003 0.000 0.996 31 Q CA 1.971 57.772 55.803 -0.004 0.000 0.851 31 Q CB -0.142 28.593 28.738 -0.004 0.000 0.921 31 Q HN 0.227 nan 8.270 nan 0.000 0.418 32 D N -0.165 120.232 120.400 -0.005 0.000 2.745 32 D HA 0.064 4.704 4.640 -0.000 0.000 0.229 32 D C 0.101 176.398 176.300 -0.005 0.000 1.088 32 D CA 0.475 54.472 54.000 -0.005 0.000 1.054 32 D CB 0.105 40.901 40.800 -0.006 0.000 1.132 32 D HN 0.349 nan 8.370 nan 0.000 0.464 33 K N -0.305 120.093 120.400 -0.003 0.000 1.680 33 K HA 0.044 4.364 4.320 -0.000 0.000 0.100 33 K C 0.322 176.923 176.600 0.002 0.000 2.278 33 K CA 0.092 56.378 56.287 -0.001 0.000 1.089 33 K CB 0.222 32.720 32.500 -0.003 0.000 2.511 33 K HN -0.077 nan 8.250 nan 0.000 0.393 34 E N -0.126 120.075 120.200 0.002 0.000 2.712 34 E HA 0.224 4.574 4.350 -0.000 0.000 0.221 34 E C 0.240 176.842 176.600 0.003 0.000 0.943 34 E CA 0.440 56.842 56.400 0.004 0.000 1.259 34 E CB 1.395 31.098 29.700 0.006 0.000 1.167 34 E HN 0.456 nan 8.360 nan 0.000 0.569 35 G N 2.502 111.303 108.800 0.001 0.000 2.225 35 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 35 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 35 G C 0.298 175.199 174.900 0.002 0.000 1.024 35 G CA 0.567 45.668 45.100 0.001 0.000 0.784 35 G HN 0.266 nan 8.290 nan 0.000 0.507 36 I N 0.717 121.288 120.570 0.002 0.000 2.312 36 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 36 I C -2.013 174.104 176.117 0.001 0.000 1.008 36 I CA -2.535 58.766 61.300 0.002 0.000 1.226 36 I CB 1.488 39.491 38.000 0.004 0.000 1.371 36 I HN -0.181 nan 8.210 nan 0.000 0.468 37 P HA -0.003 nan 4.420 nan 0.000 0.260 37 P C -1.974 175.326 177.300 -0.000 0.000 1.172 37 P CA -0.656 62.444 63.100 0.000 0.000 0.760 37 P CB 0.106 31.806 31.700 0.001 0.000 0.773 38 P HA -0.233 nan 4.420 nan 0.000 0.216 38 P C 0.935 178.234 177.300 -0.001 0.000 1.157 38 P CA 1.670 64.768 63.100 -0.003 0.000 0.880 38 P CB -0.343 31.355 31.700 -0.003 0.000 0.791 39 D N -1.099 119.301 120.400 0.000 0.000 2.407 39 D HA -0.173 4.467 4.640 -0.000 0.000 0.234 39 D C 1.275 177.576 176.300 0.002 0.000 1.029 39 D CA 0.846 54.847 54.000 0.002 0.000 0.937 39 D CB -0.468 40.333 40.800 0.002 0.000 0.882 39 D HN 0.351 nan 8.370 nan 0.000 0.531 40 Q N -0.786 119.015 119.800 0.002 0.000 2.254 40 Q HA 0.094 4.434 4.340 -0.000 0.000 0.259 40 Q C 0.200 176.202 176.000 0.004 0.000 0.815 40 Q CA -0.202 55.603 55.803 0.003 0.000 0.961 40 Q CB 0.916 29.656 28.738 0.003 0.000 1.140 40 Q HN 0.309 nan 8.270 nan 0.000 0.502 41 Q N 1.195 120.996 119.800 0.002 0.000 2.327 41 Q HA 0.258 4.598 4.340 -0.000 0.000 0.254 41 Q C -0.477 175.524 176.000 0.001 0.000 0.952 41 Q CA 0.259 56.063 55.803 0.003 0.000 0.884 41 Q CB 0.773 29.511 28.738 -0.001 0.000 1.224 41 Q HN -0.138 nan 8.270 nan 0.000 0.422 42 R N 2.002 122.504 120.500 0.004 0.000 2.686 42 R HA 0.586 4.926 4.340 -0.000 0.000 0.283 42 R C -1.048 175.255 176.300 0.006 0.000 0.978 42 R CA -0.674 55.427 56.100 0.002 0.000 0.897 42 R CB 1.252 31.556 30.300 0.006 0.000 1.192 42 R HN 0.569 nan 8.270 nan 0.000 0.457 43 L N 3.265 124.484 121.223 -0.007 0.000 2.381 43 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 43 L C -0.564 176.310 176.870 0.006 0.000 0.997 43 L CA -1.016 53.823 54.840 -0.001 0.000 0.818 43 L CB 1.938 43.976 42.059 -0.034 0.000 1.310 43 L HN 0.307 nan 8.230 nan 0.000 0.416 44 I N 2.363 122.972 120.570 0.065 0.000 2.569 44 I HA 0.428 4.598 4.170 -0.000 0.000 0.296 44 I C -1.039 175.206 176.117 0.213 0.000 1.028 44 I CA -0.500 60.863 61.300 0.104 0.000 1.082 44 I CB 1.980 40.049 38.000 0.114 0.000 1.264 44 I HN 0.343 nan 8.210 nan 0.000 0.429 45 F N 5.018 124.962 119.950 -0.010 0.000 2.539 45 F HA 0.656 5.183 4.527 -0.000 0.000 0.328 45 F C 0.611 176.439 175.800 0.046 0.000 1.148 45 F CA -1.025 56.982 58.000 0.011 0.000 0.940 45 F CB 1.439 40.418 39.000 -0.035 0.000 1.194 45 F HN 0.732 nan 8.300 nan 0.000 0.438 46 A N 4.080 126.708 122.820 -0.319 0.000 2.560 46 A HA 0.147 4.467 4.320 -0.000 0.000 0.299 46 A C 1.687 179.182 177.584 -0.148 0.000 1.484 46 A CA 1.532 53.360 52.037 -0.348 0.000 0.749 46 A CB -2.060 16.541 19.000 -0.664 0.000 1.072 46 A HN 2.662 nan 8.150 nan 0.000 0.426 47 G N -1.705 107.070 108.800 -0.042 0.000 2.196 47 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.268 47 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.268 47 G C 0.271 175.175 174.900 0.007 0.000 0.975 47 G CA 1.238 46.329 45.100 -0.015 0.000 0.648 47 G HN 1.176 nan 8.290 nan 0.000 0.538 48 K N 0.619 121.032 120.400 0.022 0.000 2.156 48 K HA 0.413 4.733 4.320 -0.000 0.000 0.271 48 K C 0.130 176.753 176.600 0.039 0.000 0.995 48 K CA -0.486 55.833 56.287 0.053 0.000 0.890 48 K CB 1.129 33.694 32.500 0.108 0.000 1.073 48 K HN 0.383 nan 8.250 nan 0.000 0.454 49 Q N 4.245 124.061 119.800 0.026 0.000 2.256 49 Q HA 0.314 4.654 4.340 -0.000 0.000 0.254 49 Q C -0.683 175.280 176.000 -0.061 0.000 0.916 49 Q CA -0.535 55.264 55.803 -0.006 0.000 0.932 49 Q CB 0.803 29.547 28.738 0.009 0.000 1.207 49 Q HN 0.472 nan 8.270 nan 0.000 0.426 50 L N 2.393 123.522 121.223 -0.156 0.000 2.375 50 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 50 L C -0.082 176.711 176.870 -0.129 0.000 1.058 50 L CA -0.946 53.686 54.840 -0.348 0.000 0.803 50 L CB 1.176 42.908 42.059 -0.546 0.000 1.212 50 L HN 0.540 nan 8.230 nan 0.000 0.451 51 E N 0.750 120.931 120.200 -0.033 0.000 2.151 51 E HA 0.110 4.460 4.350 -0.000 0.000 0.275 51 E C -0.367 176.266 176.600 0.056 0.000 0.936 51 E CA -0.521 55.919 56.400 0.066 0.000 0.777 51 E CB 1.881 31.677 29.700 0.161 0.000 1.108 51 E HN 0.510 nan 8.360 nan 0.000 0.401 52 D N 2.853 123.271 120.400 0.029 0.000 2.286 52 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 52 D C 1.696 178.019 176.300 0.039 0.000 1.012 52 D CA 2.038 56.052 54.000 0.023 0.000 0.901 52 D CB 0.035 40.844 40.800 0.016 0.000 0.903 52 D HN 0.722 nan 8.370 nan 0.000 0.451 53 G N -0.786 108.049 108.800 0.059 0.000 2.459 53 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.213 53 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.213 53 G C 0.829 175.774 174.900 0.076 0.000 1.155 53 G CA -0.118 45.016 45.100 0.057 0.000 0.811 53 G HN 0.136 nan 8.290 nan 0.000 0.534 54 R N 0.648 121.231 120.500 0.139 0.000 2.528 54 R HA 0.420 4.760 4.340 -0.000 0.000 0.271 54 R C 0.227 176.635 176.300 0.180 0.000 1.056 54 R CA -0.075 56.117 56.100 0.154 0.000 1.117 54 R CB 0.676 31.079 30.300 0.172 0.000 1.085 54 R HN 0.256 nan 8.270 nan 0.000 0.530 55 T N -1.686 112.935 114.554 0.112 0.000 2.902 55 T HA 0.230 4.580 4.350 -0.000 0.000 0.280 55 T C 1.807 176.596 174.700 0.149 0.000 0.992 55 T CA -0.885 61.270 62.100 0.092 0.000 1.015 55 T CB 0.746 69.634 68.868 0.033 0.000 1.044 55 T HN 0.422 nan 8.240 nan 0.000 0.520 56 L N 1.036 122.305 121.223 0.076 0.000 2.013 56 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 56 L C 3.178 180.087 176.870 0.064 0.000 1.073 56 L CA 2.138 57.005 54.840 0.046 0.000 0.753 56 L CB -1.028 41.006 42.059 -0.042 0.000 0.890 56 L HN 0.969 nan 8.230 nan 0.000 0.432 57 S N -0.926 114.791 115.700 0.029 0.000 2.368 57 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 57 S C 1.512 176.115 174.600 0.005 0.000 1.030 57 S CA 1.357 59.567 58.200 0.016 0.000 0.999 57 S CB -0.577 62.622 63.200 -0.001 0.000 0.844 57 S HN 0.345 nan 8.310 nan 0.000 0.459 58 D N 1.307 121.688 120.400 -0.031 0.000 2.157 58 D HA -0.148 4.492 4.640 -0.000 0.000 0.191 58 D C 1.045 177.199 176.300 -0.243 0.000 1.004 58 D CA 1.542 55.437 54.000 -0.174 0.000 0.854 58 D CB -0.496 40.139 40.800 -0.276 0.000 0.936 58 D HN 0.671 nan 8.370 nan 0.000 0.446 59 Y N -0.079 120.244 120.300 0.039 0.000 2.470 59 Y HA 0.183 4.733 4.550 -0.000 0.000 0.284 59 Y C 0.695 176.688 175.900 0.155 0.000 1.188 59 Y CA -0.278 57.885 58.100 0.104 0.000 1.269 59 Y CB -0.325 38.206 38.460 0.118 0.000 1.094 59 Y HN -0.080 nan 8.280 nan 0.000 0.518 60 N N 1.447 120.251 118.700 0.174 0.000 2.727 60 N HA -0.227 4.512 4.740 -0.000 0.000 0.249 60 N C -0.702 174.920 175.510 0.186 0.000 1.048 60 N CA 0.362 53.506 53.050 0.157 0.000 0.714 60 N CB -0.949 37.633 38.487 0.158 0.000 0.959 60 N HN 0.367 nan 8.380 nan 0.000 0.544 61 I N 1.236 121.819 120.570 0.022 0.000 2.428 61 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 61 I C 0.743 176.810 176.117 -0.084 0.000 1.019 61 I CA -0.112 61.074 61.300 -0.190 0.000 1.351 61 I CB 1.348 39.038 38.000 -0.516 0.000 1.412 61 I HN 0.062 nan 8.210 nan 0.000 0.513 62 Q N 4.926 124.700 119.800 -0.043 0.000 2.683 62 Q HA 0.350 4.690 4.340 -0.000 0.000 0.302 62 Q C -1.026 174.951 176.000 -0.038 0.000 1.042 62 Q CA -1.278 54.512 55.803 -0.021 0.000 0.773 62 Q CB 1.754 30.507 28.738 0.025 0.000 1.508 62 Q HN 0.526 nan 8.270 nan 0.000 0.459 63 K N 0.508 120.885 120.400 -0.037 0.000 2.504 63 K HA -0.075 4.244 4.320 -0.000 0.000 0.278 63 K C -0.684 175.895 176.600 -0.035 0.000 1.025 63 K CA 0.680 56.929 56.287 -0.062 0.000 1.093 63 K CB 0.039 32.511 32.500 -0.046 0.000 0.873 63 K HN 0.669 nan 8.250 nan 0.000 0.483 64 E N 0.287 120.422 120.200 -0.109 0.000 2.442 64 E HA -0.144 4.206 4.350 -0.000 0.000 0.256 64 E C -1.161 175.537 176.600 0.163 0.000 1.095 64 E CA 0.511 56.919 56.400 0.014 0.000 0.747 64 E CB -1.386 28.420 29.700 0.177 0.000 1.310 64 E HN 0.699 nan 8.360 nan 0.000 0.396 65 S N 0.314 116.057 115.700 0.071 0.000 2.578 65 S HA 0.469 4.939 4.470 -0.000 0.000 0.283 65 S C 0.194 174.895 174.600 0.168 0.000 1.195 65 S CA -0.632 57.655 58.200 0.146 0.000 1.050 65 S CB 1.868 65.087 63.200 0.031 0.000 1.012 65 S HN 0.158 nan 8.310 nan 0.000 0.511 66 T N 3.424 118.103 114.554 0.209 0.000 2.749 66 T HA 0.491 4.841 4.350 -0.000 0.000 0.287 66 T C -0.709 173.993 174.700 0.003 0.000 0.970 66 T CA -0.432 61.724 62.100 0.093 0.000 0.980 66 T CB 0.184 69.045 68.868 -0.012 0.000 0.924 66 T HN 0.169 nan 8.240 nan 0.000 0.456 67 L N 3.965 125.147 121.223 -0.068 0.000 2.331 67 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 67 L C 0.409 177.172 176.870 -0.177 0.000 1.022 67 L CA -0.629 54.176 54.840 -0.058 0.000 0.812 67 L CB 1.006 43.036 42.059 -0.047 0.000 1.257 67 L HN 0.588 nan 8.230 nan 0.000 0.435 68 H N 2.550 121.670 119.070 0.083 0.000 2.463 68 H HA 0.459 5.015 4.556 -0.000 0.000 0.332 68 H C -0.921 174.426 175.328 0.032 0.000 1.127 68 H CA -0.795 55.285 56.048 0.052 0.000 1.238 68 H CB 2.479 32.267 29.762 0.044 0.000 1.478 68 H HN 0.287 nan 8.280 nan 0.000 0.499 69 L N 3.631 124.936 121.223 0.136 0.000 2.296 69 L HA 0.391 4.730 4.340 -0.000 0.000 0.286 69 L C -0.899 176.009 176.870 0.063 0.000 1.023 69 L CA -0.487 54.397 54.840 0.075 0.000 0.812 69 L CB 1.272 43.358 42.059 0.045 0.000 1.223 69 L HN 0.372 nan 8.230 nan 0.000 0.421 70 V N 6.262 126.203 119.914 0.044 0.000 2.735 70 V HA 0.569 4.689 4.120 -0.000 0.000 0.310 70 V C -1.119 174.986 176.094 0.018 0.000 1.061 70 V CA -0.749 61.568 62.300 0.029 0.000 0.913 70 V CB 2.150 33.987 31.823 0.023 0.000 1.005 70 V HN 0.644 nan 8.190 nan 0.000 0.428 71 L N 5.791 127.023 121.223 0.014 0.000 2.343 71 L HA 0.632 4.972 4.340 -0.000 0.000 0.275 71 L C 0.219 177.093 176.870 0.008 0.000 1.056 71 L CA -0.067 54.779 54.840 0.010 0.000 0.804 71 L CB 1.476 43.541 42.059 0.009 0.000 1.203 71 L HN 0.766 nan 8.230 nan 0.000 0.440 72 R N 3.817 124.321 120.500 0.006 0.000 2.407 72 R HA 0.686 5.026 4.340 -0.000 0.000 0.303 72 R C -1.840 174.462 176.300 0.005 0.000 0.981 72 R CA -0.543 55.560 56.100 0.005 0.000 0.905 72 R CB 0.973 31.276 30.300 0.005 0.000 1.099 72 R HN 0.638 nan 8.270 nan 0.000 0.459 73 L N 5.201 126.426 121.223 0.004 0.000 2.555 73 L HA 0.428 4.768 4.340 -0.000 0.000 0.264 73 L C -0.245 176.627 176.870 0.003 0.000 0.972 73 L CA -0.268 54.574 54.840 0.004 0.000 0.876 73 L CB 1.917 43.978 42.059 0.004 0.000 1.216 73 L HN 0.705 nan 8.230 nan 0.000 0.415 74 R N 2.657 123.159 120.500 0.003 0.000 3.026 74 R HA 0.421 4.761 4.340 -0.000 0.000 0.317 74 R C 0.434 176.735 176.300 0.002 0.000 1.278 74 R CA -0.219 55.882 56.100 0.003 0.000 1.407 74 R CB 1.259 31.561 30.300 0.003 0.000 1.368 74 R HN 0.648 nan 8.270 nan 0.000 0.612 75 G N -0.072 108.729 108.800 0.002 0.000 5.102 75 G HA2 0.484 4.444 3.960 -0.000 0.000 0.212 75 G HA3 0.484 4.444 3.960 -0.000 0.000 0.212 75 G C -0.162 174.740 174.900 0.002 0.000 0.832 75 G CA 0.060 45.162 45.100 0.002 0.000 0.718 75 G HN 0.512 nan 8.290 nan 0.000 0.506 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925