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 2xew_1_J 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 0.000 176.227 176.300 -0.122 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.080 0.000 0.000 2 Q N 2.529 122.230 119.800 -0.164 0.000 2.316 2 Q HA 0.817 5.157 4.340 -0.000 0.000 0.264 2 Q C -1.503 174.255 176.000 -0.402 0.000 0.987 2 Q CA -0.825 54.814 55.803 -0.273 0.000 0.852 2 Q CB 1.792 30.358 28.738 -0.287 0.000 1.287 2 Q HN 0.717 nan 8.270 nan 0.000 0.448 3 I N -0.505 119.796 120.570 -0.448 0.000 2.957 3 I HA 0.644 4.814 4.170 -0.000 0.000 0.310 3 I C -1.403 174.335 176.117 -0.631 0.000 1.063 3 I CA -1.280 59.730 61.300 -0.484 0.000 1.033 3 I CB 1.804 39.659 38.000 -0.242 0.000 1.230 3 I HN 0.455 nan 8.210 nan 0.000 0.447 4 F N 2.569 122.499 119.950 -0.033 0.000 2.495 4 F HA 0.659 5.186 4.527 -0.000 0.000 0.327 4 F C -0.206 175.577 175.800 -0.028 0.000 1.103 4 F CA -1.053 56.934 58.000 -0.023 0.000 0.949 4 F CB 2.051 41.042 39.000 -0.016 0.000 1.142 4 F HN 0.096 nan 8.300 nan 0.000 0.457 5 V N 3.378 123.384 119.914 0.153 0.000 2.417 5 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 5 V C -0.407 175.755 176.094 0.114 0.000 1.024 5 V CA -1.035 61.322 62.300 0.095 0.000 0.861 5 V CB 1.655 33.511 31.823 0.055 0.000 0.985 5 V HN 0.669 nan 8.190 nan 0.000 0.436 6 K N 2.633 123.103 120.400 0.117 0.000 2.345 6 K HA 0.562 4.882 4.320 -0.000 0.000 0.255 6 K C 0.080 176.803 176.600 0.204 0.000 0.934 6 K CA -0.636 55.741 56.287 0.149 0.000 0.801 6 K CB 2.375 34.964 32.500 0.147 0.000 1.137 6 K HN 0.830 nan 8.250 nan 0.000 0.424 7 T N -0.770 113.859 114.554 0.124 0.000 2.726 7 T HA 0.121 4.471 4.350 -0.000 0.000 0.294 7 T C 1.178 175.917 174.700 0.066 0.000 1.013 7 T CA -0.509 61.641 62.100 0.083 0.000 0.996 7 T CB 0.330 69.224 68.868 0.044 0.000 1.016 7 T HN 0.341 nan 8.240 nan 0.000 0.529 8 L N 0.335 121.549 121.223 -0.015 0.000 2.610 8 L HA 0.154 4.494 4.340 -0.000 0.000 0.232 8 L C 2.534 179.386 176.870 -0.030 0.000 1.149 8 L CA 0.864 55.658 54.840 -0.077 0.000 0.872 8 L CB -0.960 41.023 42.059 -0.127 0.000 0.992 8 L HN 0.796 nan 8.230 nan 0.000 0.447 9 T N -0.600 113.952 114.554 -0.003 0.000 3.129 9 T HA 0.221 4.571 4.350 -0.000 0.000 0.251 9 T C 1.647 176.355 174.700 0.013 0.000 1.117 9 T CA 0.787 62.888 62.100 0.002 0.000 1.034 9 T CB 0.042 68.912 68.868 0.003 0.000 0.968 9 T HN 0.550 nan 8.240 nan 0.000 0.526 10 G N 2.230 111.049 108.800 0.031 0.000 2.205 10 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.261 10 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.261 10 G C 0.134 175.051 174.900 0.029 0.000 0.980 10 G CA -0.209 44.913 45.100 0.037 0.000 0.632 10 G HN 0.499 nan 8.290 nan 0.000 0.533 11 K N 1.511 121.929 120.400 0.030 0.000 2.491 11 K HA 0.285 4.605 4.320 -0.000 0.000 0.279 11 K C -0.097 176.529 176.600 0.044 0.000 1.026 11 K CA 0.856 57.160 56.287 0.029 0.000 1.070 11 K CB 0.297 32.813 32.500 0.027 0.000 0.887 11 K HN 0.205 nan 8.250 nan 0.000 0.481 12 T N 4.059 118.638 114.554 0.041 0.000 2.797 12 T HA 0.437 4.787 4.350 -0.000 0.000 0.279 12 T C 0.267 175.020 174.700 0.089 0.000 0.991 12 T CA -0.644 61.496 62.100 0.067 0.000 0.979 12 T CB 0.701 69.592 68.868 0.039 0.000 0.943 12 T HN 0.334 nan 8.240 nan 0.000 0.444 13 I N 2.753 123.389 120.570 0.109 0.000 2.354 13 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 13 I C 0.299 176.496 176.117 0.133 0.000 0.989 13 I CA -0.645 60.712 61.300 0.095 0.000 1.188 13 I CB 1.683 39.719 38.000 0.060 0.000 1.342 13 I HN 0.492 nan 8.210 nan 0.000 0.457 14 T N 7.211 121.831 114.554 0.111 0.000 2.794 14 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 14 T C -0.266 174.412 174.700 -0.036 0.000 0.987 14 T CA -0.482 61.655 62.100 0.061 0.000 0.993 14 T CB 1.031 69.971 68.868 0.121 0.000 0.939 14 T HN 0.283 nan 8.240 nan 0.000 0.449 15 L N 2.127 123.278 121.223 -0.120 0.000 2.370 15 L HA 0.539 4.879 4.340 -0.000 0.000 0.266 15 L C 0.096 176.888 176.870 -0.131 0.000 1.002 15 L CA -0.932 53.849 54.840 -0.099 0.000 0.818 15 L CB 2.367 44.377 42.059 -0.083 0.000 1.325 15 L HN 0.573 nan 8.230 nan 0.000 0.418 16 E N 2.780 122.926 120.200 -0.090 0.000 2.146 16 E HA 0.534 4.884 4.350 -0.000 0.000 0.282 16 E C -1.275 175.280 176.600 -0.075 0.000 0.989 16 E CA -0.428 55.920 56.400 -0.087 0.000 0.799 16 E CB 1.671 31.334 29.700 -0.061 0.000 1.088 16 E HN 0.462 nan 8.360 nan 0.000 0.397 17 V N 0.741 120.605 119.914 -0.083 0.000 3.105 17 V HA 0.667 4.787 4.120 -0.000 0.000 0.311 17 V C -0.863 175.193 176.094 -0.062 0.000 1.287 17 V CA -0.897 61.361 62.300 -0.069 0.000 1.066 17 V CB 1.945 33.720 31.823 -0.080 0.000 1.105 17 V HN 0.684 nan 8.190 nan 0.000 0.462 18 E N 0.141 120.310 120.200 -0.052 0.000 2.343 18 E HA 0.472 4.822 4.350 -0.000 0.000 0.270 18 E C -2.419 174.154 176.600 -0.044 0.000 0.895 18 E CA -1.862 54.511 56.400 -0.045 0.000 0.767 18 E CB 2.612 32.291 29.700 -0.034 0.000 1.248 18 E HN 0.478 nan 8.360 nan 0.000 0.440 19 P HA -0.222 nan 4.420 nan 0.000 0.217 19 P C 1.138 178.422 177.300 -0.026 0.000 1.148 19 P CA 1.461 64.539 63.100 -0.037 0.000 0.828 19 P CB 0.147 31.828 31.700 -0.032 0.000 0.783 20 S N -2.679 113.007 115.700 -0.023 0.000 2.562 20 S HA -0.008 4.462 4.470 -0.000 0.000 0.221 20 S C 0.649 175.241 174.600 -0.013 0.000 0.975 20 S CA -0.031 58.159 58.200 -0.017 0.000 0.918 20 S CB -0.928 62.263 63.200 -0.016 0.000 0.772 20 S HN 0.028 nan 8.310 nan 0.000 0.531 21 D N 3.678 124.068 120.400 -0.017 0.000 2.472 21 D HA 0.197 4.837 4.640 -0.000 0.000 0.237 21 D C 0.829 177.129 176.300 -0.000 0.000 1.141 21 D CA 0.624 54.616 54.000 -0.013 0.000 0.875 21 D CB 1.051 41.837 40.800 -0.023 0.000 1.192 21 D HN 0.513 nan 8.370 nan 0.000 0.450 22 T N -0.990 113.568 114.554 0.007 0.000 2.816 22 T HA 0.177 4.527 4.350 -0.000 0.000 0.282 22 T C 1.707 176.422 174.700 0.024 0.000 0.993 22 T CA -0.870 61.245 62.100 0.025 0.000 0.994 22 T CB 0.707 69.590 68.868 0.024 0.000 1.025 22 T HN 0.113 nan 8.240 nan 0.000 0.529 23 I N 0.264 120.862 120.570 0.046 0.000 2.361 23 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 23 I C 2.501 178.625 176.117 0.011 0.000 1.133 23 I CA 1.327 62.642 61.300 0.024 0.000 1.413 23 I CB -1.563 36.460 38.000 0.038 0.000 1.073 23 I HN 0.793 nan 8.210 nan 0.000 0.424 24 E N 1.659 121.869 120.200 0.018 0.000 2.072 24 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 24 E C 1.882 178.484 176.600 0.003 0.000 0.985 24 E CA 1.262 57.668 56.400 0.011 0.000 0.801 24 E CB -0.149 29.559 29.700 0.013 0.000 0.750 24 E HN 0.353 nan 8.360 nan 0.000 0.452 25 N N -0.068 118.633 118.700 0.001 0.000 2.094 25 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 25 N C 1.863 177.367 175.510 -0.011 0.000 1.023 25 N CA 1.612 54.659 53.050 -0.005 0.000 0.857 25 N CB -0.519 37.963 38.487 -0.008 0.000 1.013 25 N HN 0.105 nan 8.380 nan 0.000 0.426 26 V N 1.684 121.590 119.914 -0.014 0.000 2.295 26 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 26 V C 2.193 178.280 176.094 -0.013 0.000 1.049 26 V CA 1.527 63.815 62.300 -0.021 0.000 1.024 26 V CB -0.408 31.396 31.823 -0.031 0.000 0.648 26 V HN 0.320 nan 8.190 nan 0.000 0.447 27 K N 0.291 120.687 120.400 -0.007 0.000 2.103 27 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 27 K C 2.282 178.882 176.600 -0.001 0.000 1.048 27 K CA 1.482 57.769 56.287 -0.002 0.000 0.930 27 K CB -0.417 32.084 32.500 0.002 0.000 0.716 27 K HN 0.492 nan 8.250 nan 0.000 0.444 28 A N 1.862 124.681 122.820 -0.002 0.000 1.898 28 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 28 A C 1.877 179.459 177.584 -0.004 0.000 1.181 28 A CA 1.443 53.479 52.037 -0.002 0.000 0.620 28 A CB -0.244 18.754 19.000 -0.003 0.000 0.819 28 A HN 0.190 nan 8.150 nan 0.000 0.442 29 K N -0.503 119.893 120.400 -0.007 0.000 2.097 29 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 29 K C 1.725 178.323 176.600 -0.005 0.000 1.049 29 K CA 1.332 57.613 56.287 -0.009 0.000 0.933 29 K CB -0.301 32.188 32.500 -0.017 0.000 0.717 29 K HN 0.527 nan 8.250 nan 0.000 0.442 30 I N 1.051 121.620 120.570 -0.002 0.000 2.315 30 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 30 I C 2.789 178.909 176.117 0.005 0.000 1.117 30 I CA 1.143 62.445 61.300 0.004 0.000 1.404 30 I CB -0.162 37.842 38.000 0.007 0.000 1.071 30 I HN 0.280 nan 8.210 nan 0.000 0.419 31 Q N 0.955 120.757 119.800 0.004 0.000 2.050 31 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 31 Q C 1.696 177.698 176.000 0.003 0.000 0.980 31 Q CA 1.925 57.731 55.803 0.004 0.000 0.840 31 Q CB 0.056 28.796 28.738 0.003 0.000 0.898 31 Q HN 0.406 nan 8.270 nan 0.000 0.424 32 D N 0.400 120.801 120.400 0.001 0.000 2.123 32 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 32 D C 1.578 177.879 176.300 0.002 0.000 0.992 32 D CA 1.351 55.351 54.000 0.001 0.000 0.833 32 D CB 0.015 40.813 40.800 -0.002 0.000 0.954 32 D HN 0.324 nan 8.370 nan 0.000 0.455 33 K N -0.164 120.238 120.400 0.004 0.000 2.262 33 K HA 0.029 4.349 4.320 -0.000 0.000 0.200 33 K C 1.161 177.766 176.600 0.009 0.000 1.049 33 K CA 0.632 56.923 56.287 0.007 0.000 0.979 33 K CB 0.556 33.061 32.500 0.008 0.000 0.773 33 K HN 0.059 nan 8.250 nan 0.000 0.474 34 E N -1.129 119.076 120.200 0.009 0.000 2.603 34 E HA 0.090 4.440 4.350 -0.000 0.000 0.224 34 E C 0.864 177.470 176.600 0.009 0.000 0.896 34 E CA 0.523 56.930 56.400 0.011 0.000 1.224 34 E CB 1.464 31.172 29.700 0.014 0.000 1.206 34 E HN 0.336 nan 8.360 nan 0.000 0.576 35 G N 2.233 111.038 108.800 0.007 0.000 2.159 35 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.256 35 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.256 35 G C 0.339 175.243 174.900 0.006 0.000 0.977 35 G CA 0.354 45.457 45.100 0.006 0.000 0.652 35 G HN 0.248 nan 8.290 nan 0.000 0.531 36 I N 2.501 123.076 120.570 0.008 0.000 2.379 36 I HA 0.279 4.448 4.170 -0.000 0.000 0.290 36 I C -1.780 174.342 176.117 0.007 0.000 1.063 36 I CA -2.186 59.119 61.300 0.008 0.000 1.351 36 I CB 1.055 39.061 38.000 0.010 0.000 1.410 36 I HN -0.115 nan 8.210 nan 0.000 0.505 37 P HA 0.122 nan 4.420 nan 0.000 0.271 37 P C -2.109 175.195 177.300 0.006 0.000 1.218 37 P CA -1.307 61.796 63.100 0.006 0.000 0.780 37 P CB 0.129 31.832 31.700 0.005 0.000 0.901 38 P HA -0.228 nan 4.420 nan 0.000 0.216 38 P C 1.132 178.436 177.300 0.007 0.000 1.153 38 P CA 1.629 64.733 63.100 0.006 0.000 0.858 38 P CB -0.329 31.375 31.700 0.006 0.000 0.789 39 D N -0.370 120.034 120.400 0.007 0.000 2.309 39 D HA -0.210 4.430 4.640 -0.000 0.000 0.212 39 D C 1.351 177.656 176.300 0.007 0.000 0.968 39 D CA 1.071 55.076 54.000 0.007 0.000 0.882 39 D CB -0.654 40.151 40.800 0.007 0.000 0.918 39 D HN 0.305 nan 8.370 nan 0.000 0.503 40 Q N -0.303 119.501 119.800 0.007 0.000 2.360 40 Q HA 0.105 4.445 4.340 -0.000 0.000 0.202 40 Q C 0.128 176.133 176.000 0.009 0.000 0.915 40 Q CA 0.086 55.893 55.803 0.007 0.000 0.943 40 Q CB 0.503 29.245 28.738 0.007 0.000 1.064 40 Q HN 0.419 nan 8.270 nan 0.000 0.511 41 Q N 0.942 120.748 119.800 0.009 0.000 2.322 41 Q HA 0.389 4.729 4.340 -0.000 0.000 0.265 41 Q C -0.819 175.188 176.000 0.010 0.000 0.985 41 Q CA -0.402 55.407 55.803 0.011 0.000 0.849 41 Q CB 2.020 30.764 28.738 0.011 0.000 1.274 41 Q HN 0.009 nan 8.270 nan 0.000 0.449 42 R N 3.625 124.132 120.500 0.013 0.000 2.387 42 R HA 0.493 4.833 4.340 -0.000 0.000 0.314 42 R C -1.391 174.919 176.300 0.016 0.000 0.958 42 R CA -0.388 55.719 56.100 0.011 0.000 0.846 42 R CB 0.721 31.028 30.300 0.011 0.000 1.147 42 R HN 0.587 nan 8.270 nan 0.000 0.447 43 L N 6.031 127.257 121.223 0.004 0.000 2.317 43 L HA 0.567 4.907 4.340 -0.000 0.000 0.281 43 L C -0.412 176.456 176.870 -0.004 0.000 1.024 43 L CA -0.831 54.012 54.840 0.005 0.000 0.810 43 L CB 1.814 43.861 42.059 -0.021 0.000 1.240 43 L HN 0.590 nan 8.230 nan 0.000 0.427 44 I N 2.448 123.045 120.570 0.046 0.000 2.582 44 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 44 I C -1.339 174.858 176.117 0.132 0.000 1.066 44 I CA -0.550 60.785 61.300 0.059 0.000 1.053 44 I CB 2.523 40.574 38.000 0.085 0.000 1.241 44 I HN 0.354 nan 8.210 nan 0.000 0.421 45 F N 5.030 124.927 119.950 -0.089 0.000 2.573 45 F HA 0.641 5.168 4.527 -0.000 0.000 0.316 45 F C 0.519 176.303 175.800 -0.026 0.000 1.148 45 F CA -0.515 57.443 58.000 -0.071 0.000 0.940 45 F CB 1.864 40.798 39.000 -0.109 0.000 1.214 45 F HN 0.669 nan 8.300 nan 0.000 0.448 46 A N 3.830 126.231 122.820 -0.698 0.000 2.704 46 A HA 0.131 4.451 4.320 -0.000 0.000 0.299 46 A C 1.633 179.116 177.584 -0.168 0.000 1.507 46 A CA 1.614 53.369 52.037 -0.470 0.000 0.776 46 A CB -2.191 16.487 19.000 -0.536 0.000 1.027 46 A HN 2.739 nan 8.150 nan 0.000 0.475 47 G N -3.465 105.283 108.800 -0.086 0.000 2.168 47 G HA2 0.265 4.225 3.960 -0.000 0.000 0.263 47 G HA3 0.265 4.225 3.960 -0.000 0.000 0.263 47 G C 0.409 175.307 174.900 -0.002 0.000 0.977 47 G CA 1.875 46.960 45.100 -0.025 0.000 0.659 47 G HN 2.529 nan 8.290 nan 0.000 0.533 48 K N 0.332 120.735 120.400 0.005 0.000 2.182 48 K HA 0.777 5.097 4.320 -0.000 0.000 0.262 48 K C 0.319 176.916 176.600 -0.005 0.000 0.957 48 K CA -0.381 55.923 56.287 0.028 0.000 0.842 48 K CB 0.650 33.202 32.500 0.087 0.000 1.099 48 K HN 0.562 nan 8.250 nan 0.000 0.438 49 Q N 1.448 121.252 119.800 0.006 0.000 2.297 49 Q HA 0.306 4.646 4.340 -0.000 0.000 0.267 49 Q C -0.381 175.585 176.000 -0.056 0.000 1.006 49 Q CA -0.197 55.598 55.803 -0.014 0.000 0.896 49 Q CB 0.466 29.212 28.738 0.013 0.000 1.186 49 Q HN 0.583 nan 8.270 nan 0.000 0.392 50 L N 2.810 123.946 121.223 -0.145 0.000 2.305 50 L HA 0.243 4.583 4.340 -0.000 0.000 0.281 50 L C 0.292 177.144 176.870 -0.031 0.000 1.085 50 L CA -0.250 54.412 54.840 -0.297 0.000 0.813 50 L CB 0.641 42.435 42.059 -0.440 0.000 1.157 50 L HN 0.520 nan 8.230 nan 0.000 0.436 51 E N 1.799 122.094 120.200 0.157 0.000 2.259 51 E HA 0.025 4.375 4.350 -0.000 0.000 0.281 51 E C -0.114 176.566 176.600 0.133 0.000 1.027 51 E CA -0.631 55.863 56.400 0.158 0.000 0.838 51 E CB 1.440 31.255 29.700 0.193 0.000 1.066 51 E HN 0.502 nan 8.360 nan 0.000 0.401 52 D N 2.772 123.217 120.400 0.075 0.000 2.133 52 D HA -0.164 4.476 4.640 -0.000 0.000 0.192 52 D C 1.799 178.134 176.300 0.059 0.000 1.001 52 D CA 1.548 55.580 54.000 0.054 0.000 0.844 52 D CB -0.227 40.594 40.800 0.035 0.000 0.944 52 D HN 0.695 nan 8.370 nan 0.000 0.447 53 G N -0.082 108.751 108.800 0.056 0.000 2.650 53 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.214 53 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.214 53 G C 0.858 175.784 174.900 0.043 0.000 1.136 53 G CA -0.069 45.055 45.100 0.040 0.000 0.789 53 G HN 0.070 nan 8.290 nan 0.000 0.536 54 R N 0.448 120.997 120.500 0.081 0.000 2.543 54 R HA 0.386 4.726 4.340 -0.000 0.000 0.268 54 R C 0.399 176.756 176.300 0.094 0.000 1.067 54 R CA -0.006 56.132 56.100 0.063 0.000 1.142 54 R CB 0.620 30.957 30.300 0.062 0.000 1.110 54 R HN 0.237 nan 8.270 nan 0.000 0.549 55 T N -1.879 112.698 114.554 0.038 0.000 2.944 55 T HA 0.186 4.536 4.350 -0.000 0.000 0.284 55 T C 1.389 176.150 174.700 0.102 0.000 1.010 55 T CA -0.882 61.247 62.100 0.048 0.000 1.025 55 T CB 0.873 69.741 68.868 0.001 0.000 1.079 55 T HN 0.201 nan 8.240 nan 0.000 0.516 56 L N 1.832 123.092 121.223 0.060 0.000 2.042 56 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 56 L C 3.043 179.925 176.870 0.019 0.000 1.076 56 L CA 2.442 57.303 54.840 0.035 0.000 0.749 56 L CB -1.413 40.624 42.059 -0.037 0.000 0.893 56 L HN 1.000 nan 8.230 nan 0.000 0.432 57 S N -1.977 113.720 115.700 -0.006 0.000 2.428 57 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 57 S C 1.672 176.254 174.600 -0.029 0.000 1.014 57 S CA 0.823 59.013 58.200 -0.018 0.000 0.957 57 S CB -0.479 62.707 63.200 -0.024 0.000 0.784 57 S HN 0.376 nan 8.310 nan 0.000 0.499 58 D N 1.202 121.565 120.400 -0.062 0.000 2.158 58 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 58 D C 0.966 177.123 176.300 -0.238 0.000 0.995 58 D CA 1.299 55.191 54.000 -0.180 0.000 0.846 58 D CB -0.389 40.237 40.800 -0.289 0.000 0.941 58 D HN 0.640 nan 8.370 nan 0.000 0.456 59 Y N 0.293 120.589 120.300 -0.007 0.000 2.468 59 Y HA 0.114 4.664 4.550 -0.000 0.000 0.268 59 Y C 0.459 176.375 175.900 0.027 0.000 1.177 59 Y CA -0.300 57.816 58.100 0.026 0.000 1.265 59 Y CB -0.024 38.450 38.460 0.024 0.000 1.103 59 Y HN -0.128 nan 8.280 nan 0.000 0.522 60 N N 0.372 119.125 118.700 0.089 0.000 2.714 60 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 60 N C -0.553 174.955 175.510 -0.004 0.000 1.117 60 N CA 0.809 53.894 53.050 0.059 0.000 0.719 60 N CB -1.697 36.852 38.487 0.104 0.000 1.081 60 N HN 0.397 nan 8.380 nan 0.000 0.557 61 I N 1.586 122.075 120.570 -0.134 0.000 2.421 61 I HA -0.035 4.135 4.170 -0.000 0.000 0.291 61 I C 1.179 177.178 176.117 -0.197 0.000 1.089 61 I CA 0.428 61.501 61.300 -0.378 0.000 1.354 61 I CB 0.309 38.015 38.000 -0.490 0.000 1.413 61 I HN 0.002 nan 8.210 nan 0.000 0.513 62 Q N 6.076 125.791 119.800 -0.142 0.000 2.427 62 Q HA 0.369 4.709 4.340 -0.000 0.000 0.232 62 Q C -0.154 175.799 176.000 -0.079 0.000 1.018 62 Q CA -1.172 54.586 55.803 -0.074 0.000 0.965 62 Q CB 1.102 29.829 28.738 -0.019 0.000 1.232 62 Q HN 0.425 nan 8.270 nan 0.000 0.510 63 K N 0.757 121.124 120.400 -0.055 0.000 2.436 63 K HA -0.077 4.243 4.320 -0.000 0.000 0.275 63 K C -0.409 176.169 176.600 -0.036 0.000 0.999 63 K CA 0.375 56.622 56.287 -0.066 0.000 0.980 63 K CB 0.748 33.219 32.500 -0.048 0.000 0.919 63 K HN 0.677 nan 8.250 nan 0.000 0.484 64 E N -0.028 120.126 120.200 -0.076 0.000 3.916 64 E HA -0.157 4.193 4.350 -0.000 0.000 0.331 64 E C -0.856 175.835 176.600 0.152 0.000 0.729 64 E CA 1.312 57.741 56.400 0.049 0.000 1.222 64 E CB -1.547 28.238 29.700 0.142 0.000 1.633 64 E HN 0.721 nan 8.360 nan 0.000 0.437 65 S N 0.123 115.849 115.700 0.043 0.000 2.566 65 S HA 0.262 4.732 4.470 -0.000 0.000 0.280 65 S C 0.305 175.004 174.600 0.165 0.000 1.343 65 S CA 0.502 58.757 58.200 0.091 0.000 1.036 65 S CB 0.959 64.076 63.200 -0.138 0.000 0.866 65 S HN 0.189 nan 8.310 nan 0.000 0.526 66 T N 3.789 118.483 114.554 0.232 0.000 2.772 66 T HA 0.463 4.813 4.350 -0.000 0.000 0.288 66 T C -0.115 174.654 174.700 0.116 0.000 0.994 66 T CA -0.492 61.705 62.100 0.163 0.000 0.951 66 T CB 0.215 69.123 68.868 0.067 0.000 0.933 66 T HN 0.328 nan 8.240 nan 0.000 0.447 67 L N 2.851 124.105 121.223 0.052 0.000 2.387 67 L HA 0.566 4.905 4.340 -0.000 0.000 0.266 67 L C 0.127 176.960 176.870 -0.061 0.000 1.059 67 L CA -1.091 53.779 54.840 0.051 0.000 0.801 67 L CB 0.811 42.884 42.059 0.024 0.000 1.223 67 L HN 0.641 nan 8.230 nan 0.000 0.456 68 H N 0.810 119.935 119.070 0.093 0.000 2.457 68 H HA 0.465 5.020 4.556 -0.000 0.000 0.335 68 H C -0.921 174.427 175.328 0.032 0.000 1.115 68 H CA -0.741 55.338 56.048 0.052 0.000 1.219 68 H CB 2.308 32.090 29.762 0.033 0.000 1.471 68 H HN 0.260 nan 8.280 nan 0.000 0.491 69 L N 4.477 125.806 121.223 0.178 0.000 2.305 69 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 69 L C -1.486 175.422 176.870 0.063 0.000 1.013 69 L CA -0.477 54.417 54.840 0.091 0.000 0.819 69 L CB 1.025 43.126 42.059 0.070 0.000 1.227 69 L HN 0.419 nan 8.230 nan 0.000 0.417 70 V N 5.600 125.538 119.914 0.040 0.000 2.680 70 V HA 0.426 4.546 4.120 -0.000 0.000 0.309 70 V C -0.292 175.809 176.094 0.012 0.000 1.052 70 V CA -0.848 61.462 62.300 0.016 0.000 0.908 70 V CB 2.100 33.926 31.823 0.006 0.000 1.001 70 V HN 0.638 nan 8.190 nan 0.000 0.431 71 L N 4.605 125.832 121.223 0.006 0.000 2.455 71 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 71 L C 0.492 177.364 176.870 0.004 0.000 1.174 71 L CA 0.754 55.597 54.840 0.005 0.000 0.869 71 L CB 0.183 42.243 42.059 0.002 0.000 1.130 71 L HN 0.572 nan 8.230 nan 0.000 0.474 72 R N 4.202 124.705 120.500 0.005 0.000 2.265 72 R HA 0.522 4.862 4.340 -0.000 0.000 0.328 72 R C -1.019 175.283 176.300 0.004 0.000 0.969 72 R CA -0.507 55.596 56.100 0.005 0.000 0.832 72 R CB 0.519 30.823 30.300 0.007 0.000 1.139 72 R HN 0.598 nan 8.270 nan 0.000 0.457 73 L N 3.943 125.168 121.223 0.003 0.000 2.399 73 L HA 0.394 4.734 4.340 -0.000 0.000 0.265 73 L C 1.558 178.430 176.870 0.003 0.000 1.089 73 L CA -0.922 53.919 54.840 0.002 0.000 0.802 73 L CB 1.192 43.252 42.059 0.001 0.000 1.180 73 L HN 0.617 nan 8.230 nan 0.000 0.454 74 R N 0.955 121.456 120.500 0.003 0.000 2.075 74 R HA 0.162 4.502 4.340 -0.000 0.000 0.226 74 R C 0.738 177.039 176.300 0.003 0.000 1.114 74 R CA 0.948 57.050 56.100 0.003 0.000 0.972 74 R CB 0.016 30.318 30.300 0.003 0.000 0.869 74 R HN 0.971 nan 8.270 nan 0.000 0.437 75 G N -1.708 107.093 108.800 0.002 0.000 2.470 75 G HA2 0.287 4.247 3.960 -0.000 0.000 0.145 75 G HA3 0.287 4.247 3.960 -0.000 0.000 0.145 75 G C -0.427 174.474 174.900 0.001 0.000 1.223 75 G CA 0.020 45.121 45.100 0.001 0.000 1.058 75 G HN 0.554 nan 8.290 nan 0.000 0.469 76 G N 0.000 108.800 108.800 0.001 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 45.100 45.100 0.000 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925