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 3ldz_1_G DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 176.233 176.300 -0.112 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.548 32.600 -0.086 0.000 0.000 2 Q N 2.217 121.923 119.800 -0.156 0.000 2.312 2 Q HA 0.877 5.217 4.340 -0.000 0.000 0.263 2 Q C -1.107 174.618 176.000 -0.458 0.000 0.995 2 Q CA -0.922 54.736 55.803 -0.241 0.000 0.853 2 Q CB 2.475 31.105 28.738 -0.180 0.000 1.300 2 Q HN 0.806 nan 8.270 nan 0.000 0.448 3 I N -1.782 118.488 120.570 -0.500 0.000 2.892 3 I HA 0.702 4.872 4.170 -0.000 0.000 0.306 3 I C -1.378 174.360 176.117 -0.633 0.000 1.078 3 I CA -1.445 59.490 61.300 -0.609 0.000 1.032 3 I CB 1.705 39.521 38.000 -0.306 0.000 1.229 3 I HN 0.474 nan 8.210 nan 0.000 0.435 4 F N 2.875 122.805 119.950 -0.032 0.000 2.482 4 F HA 0.657 5.184 4.527 0.000 0.000 0.331 4 F C -0.263 175.500 175.800 -0.062 0.000 1.115 4 F CA -1.147 56.830 58.000 -0.038 0.000 0.955 4 F CB 1.945 40.926 39.000 -0.033 0.000 1.136 4 F HN 0.099 nan 8.300 nan 0.000 0.452 5 V N 3.745 123.725 119.914 0.110 0.000 2.326 5 V HA 0.308 4.428 4.120 -0.000 0.000 0.281 5 V C -0.064 176.039 176.094 0.014 0.000 1.015 5 V CA -1.128 61.186 62.300 0.023 0.000 0.823 5 V CB 1.020 32.851 31.823 0.014 0.000 1.009 5 V HN 0.623 nan 8.190 nan 0.000 0.436 6 K N 3.158 123.529 120.400 -0.049 0.000 2.249 6 K HA 0.537 4.857 4.320 -0.000 0.000 0.280 6 K C 0.454 177.096 176.600 0.070 0.000 1.033 6 K CA -0.218 56.070 56.287 0.002 0.000 0.946 6 K CB 1.724 34.218 32.500 -0.011 0.000 1.005 6 K HN 0.830 nan 8.250 nan 0.000 0.469 7 T N -1.231 113.365 114.554 0.070 0.000 2.919 7 T HA 0.312 4.662 4.350 -0.000 0.000 0.282 7 T C 1.447 176.188 174.700 0.068 0.000 1.020 7 T CA -0.918 61.223 62.100 0.067 0.000 0.994 7 T CB 0.552 69.445 68.868 0.042 0.000 1.180 7 T HN 0.421 nan 8.240 nan 0.000 0.566 8 L N 0.582 121.834 121.223 0.049 0.000 2.275 8 L HA 0.019 4.358 4.340 -0.000 0.000 0.215 8 L C 2.885 179.770 176.870 0.026 0.000 1.119 8 L CA 1.427 56.287 54.840 0.034 0.000 0.790 8 L CB -1.012 41.061 42.059 0.023 0.000 0.919 8 L HN 0.980 nan 8.230 nan 0.000 0.443 9 T N -3.931 110.638 114.554 0.025 0.000 3.088 9 T HA 0.216 4.566 4.350 -0.000 0.000 0.259 9 T C 1.588 176.298 174.700 0.018 0.000 1.122 9 T CA 0.535 62.646 62.100 0.018 0.000 1.095 9 T CB 0.372 69.249 68.868 0.015 0.000 0.930 9 T HN 0.472 nan 8.240 nan 0.000 0.508 10 G N 1.374 110.189 108.800 0.026 0.000 2.195 10 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 10 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 10 G C 0.027 174.937 174.900 0.016 0.000 0.984 10 G CA 0.188 45.302 45.100 0.023 0.000 0.633 10 G HN 0.851 nan 8.290 nan 0.000 0.525 11 K N 1.229 121.639 120.400 0.017 0.000 2.382 11 K HA 0.429 4.749 4.320 -0.000 0.000 0.275 11 K C -0.443 176.167 176.600 0.016 0.000 1.009 11 K CA 0.639 56.934 56.287 0.013 0.000 0.970 11 K CB 0.211 32.721 32.500 0.015 0.000 0.934 11 K HN 0.061 nan 8.250 nan 0.000 0.479 12 T N 5.744 120.303 114.554 0.009 0.000 2.874 12 T HA 0.337 4.687 4.350 -0.000 0.000 0.321 12 T C -0.068 174.660 174.700 0.047 0.000 1.075 12 T CA -0.565 61.546 62.100 0.018 0.000 0.966 12 T CB 0.014 68.865 68.868 -0.028 0.000 1.001 12 T HN 0.438 nan 8.240 nan 0.000 0.476 13 I N 3.271 123.878 120.570 0.062 0.000 2.396 13 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 13 I C 0.690 176.873 176.117 0.110 0.000 1.056 13 I CA -0.173 61.166 61.300 0.065 0.000 1.365 13 I CB 0.652 38.676 38.000 0.040 0.000 1.407 13 I HN 0.437 nan 8.210 nan 0.000 0.509 14 T N 7.677 122.302 114.554 0.118 0.000 2.767 14 T HA 0.626 4.976 4.350 -0.000 0.000 0.284 14 T C -0.144 174.583 174.700 0.045 0.000 0.973 14 T CA -0.495 61.694 62.100 0.148 0.000 0.996 14 T CB 0.757 69.764 68.868 0.232 0.000 0.927 14 T HN 0.278 nan 8.240 nan 0.000 0.456 15 L N 2.289 123.502 121.223 -0.017 0.000 2.354 15 L HA 0.638 4.978 4.340 -0.000 0.000 0.269 15 L C -0.062 176.766 176.870 -0.069 0.000 1.005 15 L CA -1.153 53.664 54.840 -0.038 0.000 0.819 15 L CB 2.005 44.037 42.059 -0.045 0.000 1.311 15 L HN 0.446 nan 8.230 nan 0.000 0.423 16 E N 1.956 122.126 120.200 -0.050 0.000 2.081 16 E HA 0.531 4.881 4.350 -0.000 0.000 0.276 16 E C -1.014 175.553 176.600 -0.054 0.000 0.950 16 E CA -0.410 55.958 56.400 -0.054 0.000 0.776 16 E CB 1.262 30.941 29.700 -0.034 0.000 1.094 16 E HN 0.378 nan 8.360 nan 0.000 0.402 17 V N 0.335 120.207 119.914 -0.069 0.000 3.156 17 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 17 V C -0.512 175.545 176.094 -0.061 0.000 1.234 17 V CA -0.939 61.323 62.300 -0.063 0.000 1.065 17 V CB 2.102 33.880 31.823 -0.075 0.000 1.088 17 V HN 0.586 nan 8.190 nan 0.000 0.451 18 E N 0.132 120.299 120.200 -0.054 0.000 2.331 18 E HA 0.433 4.783 4.350 -0.000 0.000 0.275 18 E C -2.435 174.135 176.600 -0.049 0.000 0.895 18 E CA -1.835 54.535 56.400 -0.049 0.000 0.753 18 E CB 2.974 32.651 29.700 -0.037 0.000 1.216 18 E HN 0.517 nan 8.360 nan 0.000 0.434 19 P HA -0.239 nan 4.420 nan 0.000 0.219 19 P C 1.142 178.419 177.300 -0.039 0.000 1.144 19 P CA 1.397 64.467 63.100 -0.050 0.000 0.806 19 P CB 0.149 31.821 31.700 -0.048 0.000 0.771 20 S N -2.498 113.183 115.700 -0.033 0.000 2.453 20 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 20 S C 0.811 175.397 174.600 -0.022 0.000 1.005 20 S CA 0.358 58.542 58.200 -0.027 0.000 0.949 20 S CB -0.892 62.294 63.200 -0.024 0.000 0.774 20 S HN 0.083 nan 8.310 nan 0.000 0.510 21 D N 3.496 123.882 120.400 -0.023 0.000 2.455 21 D HA 0.187 4.826 4.640 -0.000 0.000 0.241 21 D C 0.765 177.062 176.300 -0.005 0.000 1.138 21 D CA 0.575 54.565 54.000 -0.017 0.000 0.877 21 D CB 1.238 42.023 40.800 -0.024 0.000 1.187 21 D HN 0.534 nan 8.370 nan 0.000 0.451 22 T N -0.856 113.699 114.554 0.003 0.000 2.788 22 T HA 0.168 4.518 4.350 -0.000 0.000 0.280 22 T C 1.743 176.461 174.700 0.029 0.000 0.984 22 T CA -0.855 61.257 62.100 0.020 0.000 0.972 22 T CB 0.795 69.673 68.868 0.017 0.000 1.039 22 T HN 0.112 nan 8.240 nan 0.000 0.530 23 I N 0.185 120.787 120.570 0.055 0.000 2.394 23 I HA -0.045 4.125 4.170 -0.000 0.000 0.251 23 I C 2.543 178.674 176.117 0.023 0.000 1.136 23 I CA 1.181 62.508 61.300 0.045 0.000 1.425 23 I CB -1.557 36.488 38.000 0.075 0.000 1.079 23 I HN 0.832 nan 8.210 nan 0.000 0.425 24 E N 0.948 121.162 120.200 0.024 0.000 2.085 24 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 24 E C 1.887 178.492 176.600 0.007 0.000 0.994 24 E CA 1.170 57.579 56.400 0.015 0.000 0.801 24 E CB 0.109 29.818 29.700 0.014 0.000 0.743 24 E HN 0.470 nan 8.360 nan 0.000 0.453 25 N N -0.061 118.642 118.700 0.005 0.000 2.106 25 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 25 N C 1.897 177.403 175.510 -0.005 0.000 1.029 25 N CA 0.993 54.042 53.050 -0.001 0.000 0.848 25 N CB -0.456 38.028 38.487 -0.004 0.000 1.007 25 N HN 0.024 nan 8.380 nan 0.000 0.423 26 V N 1.624 121.534 119.914 -0.007 0.000 2.343 26 V HA -0.193 3.926 4.120 -0.000 0.000 0.247 26 V C 2.169 178.258 176.094 -0.009 0.000 1.051 26 V CA 1.474 63.766 62.300 -0.014 0.000 1.036 26 V CB -0.430 31.380 31.823 -0.022 0.000 0.654 26 V HN 0.301 nan 8.190 nan 0.000 0.451 27 K N 0.292 120.690 120.400 -0.003 0.000 2.057 27 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 27 K C 2.312 178.913 176.600 0.001 0.000 1.049 27 K CA 1.475 57.762 56.287 0.001 0.000 0.931 27 K CB -0.398 32.104 32.500 0.004 0.000 0.714 27 K HN 0.484 nan 8.250 nan 0.000 0.440 28 A N 1.772 124.592 122.820 0.000 0.000 1.930 28 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 28 A C 1.846 179.429 177.584 -0.001 0.000 1.175 28 A CA 1.373 53.410 52.037 0.000 0.000 0.627 28 A CB -0.209 18.791 19.000 -0.000 0.000 0.815 28 A HN 0.179 nan 8.150 nan 0.000 0.443 29 K N -0.506 119.891 120.400 -0.004 0.000 2.057 29 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 29 K C 1.741 178.340 176.600 -0.003 0.000 1.050 29 K CA 1.427 57.711 56.287 -0.006 0.000 0.935 29 K CB -0.345 32.148 32.500 -0.012 0.000 0.715 29 K HN 0.512 nan 8.250 nan 0.000 0.439 30 I N 1.301 121.870 120.570 -0.002 0.000 2.286 30 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 30 I C 2.767 178.886 176.117 0.004 0.000 1.115 30 I CA 1.200 62.502 61.300 0.003 0.000 1.392 30 I CB -0.170 37.832 38.000 0.004 0.000 1.065 30 I HN 0.249 nan 8.210 nan 0.000 0.418 31 Q N 0.681 120.483 119.800 0.003 0.000 2.124 31 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 31 Q C 1.564 177.567 176.000 0.004 0.000 0.977 31 Q CA 1.714 57.520 55.803 0.004 0.000 0.850 31 Q CB 0.118 28.858 28.738 0.003 0.000 0.901 31 Q HN 0.475 nan 8.270 nan 0.000 0.429 32 D N 0.281 120.682 120.400 0.002 0.000 2.097 32 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 32 D C 1.597 177.899 176.300 0.004 0.000 0.984 32 D CA 1.178 55.179 54.000 0.002 0.000 0.826 32 D CB -0.037 40.763 40.800 0.000 0.000 0.973 32 D HN 0.193 nan 8.370 nan 0.000 0.460 33 K N -0.100 120.303 120.400 0.004 0.000 2.167 33 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 33 K C 1.321 177.926 176.600 0.008 0.000 1.052 33 K CA 0.789 57.080 56.287 0.007 0.000 0.956 33 K CB 0.379 32.885 32.500 0.009 0.000 0.735 33 K HN 0.021 nan 8.250 nan 0.000 0.451 34 E N -1.654 118.550 120.200 0.008 0.000 2.508 34 E HA 0.093 4.443 4.350 -0.000 0.000 0.217 34 E C 0.963 177.568 176.600 0.008 0.000 0.896 34 E CA 0.607 57.013 56.400 0.009 0.000 1.118 34 E CB 1.529 31.235 29.700 0.011 0.000 1.133 34 E HN 0.363 nan 8.360 nan 0.000 0.526 35 G N 2.074 110.878 108.800 0.007 0.000 2.199 35 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 35 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 35 G C 0.435 175.338 174.900 0.006 0.000 0.982 35 G CA 0.302 45.406 45.100 0.006 0.000 0.632 35 G HN 0.255 nan 8.290 nan 0.000 0.529 36 I N 2.708 123.282 120.570 0.007 0.000 2.581 36 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 36 I C -1.770 174.352 176.117 0.007 0.000 1.129 36 I CA -1.709 59.596 61.300 0.008 0.000 1.397 36 I CB 0.411 38.417 38.000 0.010 0.000 1.399 36 I HN -0.095 nan 8.210 nan 0.000 0.537 37 P HA 0.089 nan 4.420 nan 0.000 0.268 37 P C -2.072 175.232 177.300 0.007 0.000 1.204 37 P CA -1.216 61.888 63.100 0.006 0.000 0.768 37 P CB 0.135 31.839 31.700 0.006 0.000 0.842 38 P HA -0.142 nan 4.420 nan 0.000 0.223 38 P C 0.797 178.102 177.300 0.008 0.000 1.151 38 P CA 1.265 64.369 63.100 0.007 0.000 0.787 38 P CB -0.170 31.534 31.700 0.006 0.000 0.788 39 D N -1.452 118.953 120.400 0.007 0.000 2.363 39 D HA -0.112 4.528 4.640 -0.000 0.000 0.226 39 D C 1.337 177.642 176.300 0.008 0.000 1.020 39 D CA 0.822 54.826 54.000 0.008 0.000 0.892 39 D CB -0.411 40.394 40.800 0.007 0.000 0.900 39 D HN 0.126 nan 8.370 nan 0.000 0.531 40 Q N -0.273 119.532 119.800 0.008 0.000 2.280 40 Q HA 0.172 4.512 4.340 -0.000 0.000 0.244 40 Q C 0.313 176.318 176.000 0.009 0.000 0.847 40 Q CA 0.095 55.903 55.803 0.008 0.000 0.945 40 Q CB 0.734 29.477 28.738 0.008 0.000 1.115 40 Q HN 0.478 nan 8.270 nan 0.000 0.513 41 Q N 1.025 120.831 119.800 0.010 0.000 2.293 41 Q HA 0.361 4.701 4.340 -0.000 0.000 0.251 41 Q C -0.383 175.623 176.000 0.010 0.000 0.930 41 Q CA 0.251 56.061 55.803 0.011 0.000 0.893 41 Q CB 1.070 29.814 28.738 0.010 0.000 1.215 41 Q HN -0.095 nan 8.270 nan 0.000 0.425 42 R N 2.452 122.959 120.500 0.012 0.000 2.502 42 R HA 0.446 4.786 4.340 -0.000 0.000 0.300 42 R C -1.194 175.114 176.300 0.014 0.000 0.984 42 R CA -0.522 55.584 56.100 0.010 0.000 0.882 42 R CB 1.209 31.515 30.300 0.010 0.000 1.180 42 R HN 0.469 nan 8.270 nan 0.000 0.444 43 L N 4.501 125.724 121.223 0.001 0.000 2.317 43 L HA 0.613 4.953 4.340 -0.000 0.000 0.281 43 L C -0.506 176.359 176.870 -0.008 0.000 1.024 43 L CA -0.765 54.076 54.840 0.002 0.000 0.810 43 L CB 1.638 43.685 42.059 -0.020 0.000 1.240 43 L HN 0.458 nan 8.230 nan 0.000 0.427 44 I N 2.513 123.110 120.570 0.045 0.000 2.545 44 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 44 I C -1.212 174.999 176.117 0.157 0.000 1.040 44 I CA -0.310 61.028 61.300 0.063 0.000 1.068 44 I CB 2.288 40.335 38.000 0.078 0.000 1.251 44 I HN 0.299 nan 8.210 nan 0.000 0.424 45 F N 6.136 126.051 119.950 -0.059 0.000 2.553 45 F HA 0.664 5.191 4.527 -0.000 0.000 0.335 45 F C 0.582 176.388 175.800 0.009 0.000 1.148 45 F CA -0.806 57.179 58.000 -0.025 0.000 0.963 45 F CB 1.474 40.429 39.000 -0.075 0.000 1.217 45 F HN 0.677 nan 8.300 nan 0.000 0.441 46 A N 4.092 126.589 122.820 -0.537 0.000 2.640 46 A HA 0.141 4.460 4.320 -0.000 0.000 0.300 46 A C 1.706 179.182 177.584 -0.180 0.000 1.499 46 A CA 1.572 53.358 52.037 -0.419 0.000 0.759 46 A CB -2.021 16.608 19.000 -0.618 0.000 1.048 46 A HN 2.636 nan 8.150 nan 0.000 0.450 47 G N -1.497 107.242 108.800 -0.101 0.000 2.268 47 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.240 47 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.240 47 G C 0.244 175.125 174.900 -0.032 0.000 1.010 47 G CA 1.215 46.279 45.100 -0.060 0.000 0.618 47 G HN 1.671 nan 8.290 nan 0.000 0.516 48 K N 1.484 121.870 120.400 -0.023 0.000 2.276 48 K HA 0.487 4.807 4.320 -0.000 0.000 0.285 48 K C 0.565 177.137 176.600 -0.046 0.000 1.062 48 K CA -0.409 55.875 56.287 -0.005 0.000 0.918 48 K CB 0.505 33.033 32.500 0.046 0.000 1.055 48 K HN 0.365 nan 8.250 nan 0.000 0.477 49 Q N 4.845 124.623 119.800 -0.036 0.000 2.313 49 Q HA 0.119 4.459 4.340 -0.000 0.000 0.266 49 Q C -0.947 174.979 176.000 -0.123 0.000 0.989 49 Q CA -0.282 55.489 55.803 -0.053 0.000 0.890 49 Q CB 0.561 29.290 28.738 -0.015 0.000 1.200 49 Q HN 0.568 nan 8.270 nan 0.000 0.396 50 L N 3.573 124.676 121.223 -0.200 0.000 2.312 50 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 50 L C -0.256 176.596 176.870 -0.029 0.000 1.070 50 L CA -0.576 54.072 54.840 -0.321 0.000 0.805 50 L CB 1.242 42.993 42.059 -0.512 0.000 1.174 50 L HN 0.633 nan 8.230 nan 0.000 0.434 51 E N 1.378 121.666 120.200 0.145 0.000 2.216 51 E HA 0.089 4.439 4.350 -0.000 0.000 0.279 51 E C 0.004 176.681 176.600 0.128 0.000 0.997 51 E CA -0.615 55.865 56.400 0.133 0.000 0.817 51 E CB 1.514 31.302 29.700 0.146 0.000 1.096 51 E HN 0.479 nan 8.360 nan 0.000 0.393 52 D N 3.056 123.499 120.400 0.073 0.000 2.157 52 D HA -0.225 4.415 4.640 -0.000 0.000 0.191 52 D C 1.808 178.142 176.300 0.055 0.000 1.004 52 D CA 1.828 55.860 54.000 0.054 0.000 0.854 52 D CB -0.147 40.674 40.800 0.034 0.000 0.936 52 D HN 0.730 nan 8.370 nan 0.000 0.446 53 G N 0.794 109.625 108.800 0.052 0.000 2.418 53 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 53 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 53 G C 0.992 175.909 174.900 0.029 0.000 1.158 53 G CA 0.242 45.362 45.100 0.033 0.000 0.771 53 G HN 0.203 nan 8.290 nan 0.000 0.545 54 R N 0.284 120.814 120.500 0.049 0.000 2.774 54 R HA 0.443 4.783 4.340 -0.000 0.000 0.269 54 R C 0.924 177.246 176.300 0.037 0.000 1.068 54 R CA 0.541 56.638 56.100 -0.005 0.000 1.180 54 R CB 0.419 30.651 30.300 -0.114 0.000 1.077 54 R HN 0.334 nan 8.270 nan 0.000 0.513 55 T N -1.636 112.899 114.554 -0.031 0.000 2.910 55 T HA 0.241 4.591 4.350 -0.000 0.000 0.279 55 T C 0.977 175.705 174.700 0.047 0.000 0.989 55 T CA -0.879 61.222 62.100 0.002 0.000 0.968 55 T CB 0.653 69.502 68.868 -0.032 0.000 1.135 55 T HN 0.228 nan 8.240 nan 0.000 0.562 56 L N 1.323 122.565 121.223 0.032 0.000 2.056 56 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 56 L C 3.082 179.947 176.870 -0.008 0.000 1.078 56 L CA 2.393 57.248 54.840 0.024 0.000 0.749 56 L CB -1.146 40.885 42.059 -0.048 0.000 0.901 56 L HN 0.977 nan 8.230 nan 0.000 0.433 57 S N -1.610 114.066 115.700 -0.041 0.000 2.399 57 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 57 S C 1.673 176.231 174.600 -0.070 0.000 1.022 57 S CA 1.148 59.317 58.200 -0.052 0.000 0.983 57 S CB -0.630 62.540 63.200 -0.049 0.000 0.803 57 S HN 0.389 nan 8.310 nan 0.000 0.480 58 D N 0.953 121.271 120.400 -0.136 0.000 2.182 58 D HA -0.070 4.569 4.640 -0.000 0.000 0.201 58 D C 0.877 176.998 176.300 -0.299 0.000 0.986 58 D CA 1.184 55.021 54.000 -0.272 0.000 0.847 58 D CB -0.355 40.168 40.800 -0.461 0.000 0.942 58 D HN 0.633 nan 8.370 nan 0.000 0.467 59 Y N -0.401 119.890 120.300 -0.016 0.000 2.485 59 Y HA 0.172 4.722 4.550 -0.000 0.000 0.260 59 Y C 0.153 176.062 175.900 0.014 0.000 1.173 59 Y CA -0.317 57.795 58.100 0.020 0.000 1.252 59 Y CB -0.483 37.986 38.460 0.016 0.000 1.123 59 Y HN -0.174 nan 8.280 nan 0.000 0.524 60 N N 0.089 118.833 118.700 0.073 0.000 2.754 60 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 60 N C -1.026 174.444 175.510 -0.067 0.000 1.093 60 N CA 0.509 53.583 53.050 0.041 0.000 0.699 60 N CB -1.715 36.839 38.487 0.111 0.000 1.016 60 N HN 0.297 nan 8.380 nan 0.000 0.552 61 I N 0.940 121.362 120.570 -0.246 0.000 2.347 61 I HA 0.019 4.189 4.170 -0.000 0.000 0.294 61 I C 0.900 176.882 176.117 -0.225 0.000 1.090 61 I CA -0.110 60.908 61.300 -0.471 0.000 1.314 61 I CB 0.373 38.016 38.000 -0.596 0.000 1.423 61 I HN 0.113 nan 8.210 nan 0.000 0.503 62 Q N 6.005 125.715 119.800 -0.149 0.000 2.162 62 Q HA 0.285 4.625 4.340 -0.000 0.000 0.197 62 Q C -0.018 175.923 176.000 -0.099 0.000 1.013 62 Q CA -0.849 54.908 55.803 -0.078 0.000 1.040 62 Q CB 0.607 29.337 28.738 -0.013 0.000 1.114 62 Q HN 0.508 nan 8.270 nan 0.000 0.547 63 K N 0.517 120.872 120.400 -0.074 0.000 2.401 63 K HA 0.014 4.334 4.320 -0.000 0.000 0.278 63 K C -0.374 176.173 176.600 -0.089 0.000 1.018 63 K CA 0.191 56.419 56.287 -0.097 0.000 0.981 63 K CB 0.485 32.947 32.500 -0.063 0.000 0.933 63 K HN 0.553 nan 8.250 nan 0.000 0.477 64 E N 0.064 120.142 120.200 -0.204 0.000 3.413 64 E HA -0.168 4.182 4.350 -0.000 0.000 0.300 64 E C -0.858 175.721 176.600 -0.034 0.000 0.891 64 E CA 0.617 56.898 56.400 -0.198 0.000 1.050 64 E CB -1.519 28.264 29.700 0.137 0.000 1.534 64 E HN 0.712 nan 8.360 nan 0.000 0.436 65 S N 0.912 116.562 115.700 -0.082 0.000 2.549 65 S HA 0.192 4.661 4.470 -0.000 0.000 0.279 65 S C 0.286 174.954 174.600 0.113 0.000 1.321 65 S CA 0.125 58.371 58.200 0.077 0.000 1.054 65 S CB 1.114 64.297 63.200 -0.029 0.000 0.899 65 S HN 0.144 nan 8.310 nan 0.000 0.497 66 T N 4.516 119.223 114.554 0.255 0.000 2.799 66 T HA 0.505 4.855 4.350 -0.000 0.000 0.286 66 T C -0.468 174.313 174.700 0.136 0.000 0.973 66 T CA -0.414 61.785 62.100 0.165 0.000 1.035 66 T CB 0.421 69.353 68.868 0.107 0.000 0.932 66 T HN 0.224 nan 8.240 nan 0.000 0.469 67 L N 2.844 124.063 121.223 -0.007 0.000 2.333 67 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 67 L C -0.388 176.346 176.870 -0.227 0.000 1.010 67 L CA -0.671 54.170 54.840 0.002 0.000 0.818 67 L CB 1.698 43.769 42.059 0.020 0.000 1.306 67 L HN 0.684 nan 8.230 nan 0.000 0.430 68 H N 1.707 120.822 119.070 0.075 0.000 2.481 68 H HA 0.576 5.132 4.556 -0.000 0.000 0.333 68 H C -1.015 174.329 175.328 0.027 0.000 1.066 68 H CA -0.579 55.495 56.048 0.042 0.000 1.209 68 H CB 1.740 31.516 29.762 0.024 0.000 1.445 68 H HN 0.291 nan 8.280 nan 0.000 0.488 69 L N 4.466 125.762 121.223 0.121 0.000 2.282 69 L HA 0.476 4.816 4.340 -0.000 0.000 0.288 69 L C -1.153 175.758 176.870 0.069 0.000 1.033 69 L CA -0.429 54.454 54.840 0.072 0.000 0.807 69 L CB 0.918 43.004 42.059 0.044 0.000 1.209 69 L HN 0.451 nan 8.230 nan 0.000 0.423 70 V N 6.101 126.044 119.914 0.048 0.000 2.604 70 V HA 0.466 4.586 4.120 -0.000 0.000 0.305 70 V C 0.383 176.491 176.094 0.022 0.000 1.043 70 V CA -0.627 61.693 62.300 0.033 0.000 0.888 70 V CB 1.818 33.657 31.823 0.025 0.000 0.995 70 V HN 0.727 nan 8.190 nan 0.000 0.429 71 L N 3.547 124.781 121.223 0.018 0.000 2.891 71 L HA 0.557 4.897 4.340 -0.000 0.000 0.216 71 L C 1.416 178.292 176.870 0.010 0.000 1.209 71 L CA -0.619 54.229 54.840 0.013 0.000 0.957 71 L CB 0.504 42.570 42.059 0.012 0.000 1.876 71 L HN 0.571 nan 8.230 nan 0.000 0.532 72 R N -0.951 119.554 120.500 0.008 0.000 2.225 72 R HA 0.443 4.783 4.340 -0.000 0.000 0.194 72 R C -0.463 175.840 176.300 0.005 0.000 0.949 72 R CA -0.264 55.840 56.100 0.006 0.000 1.088 72 R CB 0.571 30.875 30.300 0.006 0.000 1.106 72 R HN 0.365 nan 8.270 nan 0.000 0.566 73 L N 0.000 121.226 121.223 0.005 0.000 2.949 73 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.061 42.059 0.004 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502