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 2znv_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV 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 0.000 176.221 176.300 -0.132 0.000 0.000 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.084 0.000 0.000 2 Q N 2.247 121.941 119.800 -0.176 0.000 2.230 2 Q HA 0.836 5.179 4.340 0.005 0.000 0.253 2 Q C -0.960 174.767 176.000 -0.454 0.000 0.919 2 Q CA -0.759 54.865 55.803 -0.299 0.000 0.908 2 Q CB 2.645 31.194 28.738 -0.314 0.000 1.245 2 Q HN 0.695 nan 8.270 nan 0.000 0.437 3 I N -2.037 118.215 120.570 -0.530 0.000 3.042 3 I HA 0.629 4.801 4.170 0.005 0.000 0.310 3 I C -1.287 174.419 176.117 -0.685 0.000 1.117 3 I CA -1.190 59.758 61.300 -0.587 0.000 1.003 3 I CB 1.848 39.672 38.000 -0.294 0.000 1.228 3 I HN 0.360 nan 8.210 nan 0.000 0.443 4 F N 2.406 122.323 119.950 -0.056 0.000 2.508 4 F HA 0.712 5.241 4.527 0.003 0.000 0.325 4 F C -0.328 175.420 175.800 -0.088 0.000 1.090 4 F CA -1.110 56.854 58.000 -0.060 0.000 0.945 4 F CB 2.252 41.220 39.000 -0.052 0.000 1.156 4 F HN 0.102 nan 8.300 nan 0.000 0.463 5 V N 2.981 122.954 119.914 0.097 0.000 2.409 5 V HA 0.322 4.445 4.120 0.005 0.000 0.290 5 V C -0.391 175.702 176.094 -0.001 0.000 1.017 5 V CA -1.057 61.245 62.300 0.003 0.000 0.841 5 V CB 1.499 33.321 31.823 -0.003 0.000 1.003 5 V HN 0.663 nan 8.190 nan 0.000 0.426 6 K N 3.026 123.378 120.400 -0.080 0.000 2.156 6 K HA 0.651 4.974 4.320 0.005 0.000 0.271 6 K C 0.290 176.925 176.600 0.058 0.000 0.995 6 K CA -0.300 55.975 56.287 -0.020 0.000 0.890 6 K CB 1.662 34.135 32.500 -0.046 0.000 1.073 6 K HN 0.870 nan 8.250 nan 0.000 0.454 7 T N 0.084 114.676 114.554 0.065 0.000 2.910 7 T HA 0.340 4.693 4.350 0.005 0.000 0.279 7 T C 0.861 175.607 174.700 0.078 0.000 0.989 7 T CA -0.819 61.322 62.100 0.069 0.000 0.968 7 T CB 0.566 69.459 68.868 0.042 0.000 1.135 7 T HN 0.537 nan 8.240 nan 0.000 0.562 8 L N 0.919 122.176 121.223 0.056 0.000 2.791 8 L HA 0.254 4.597 4.340 0.005 0.000 0.239 8 L C 1.534 178.420 176.870 0.027 0.000 1.203 8 L CA -0.076 54.788 54.840 0.040 0.000 1.002 8 L CB -0.140 41.936 42.059 0.029 0.000 1.295 8 L HN 1.006 nan 8.230 nan 0.000 0.504 9 T N -4.807 109.764 114.554 0.027 0.000 3.132 9 T HA 0.322 4.675 4.350 0.005 0.000 0.274 9 T C 1.177 175.887 174.700 0.017 0.000 1.011 9 T CA 0.273 62.385 62.100 0.019 0.000 0.899 9 T CB 0.845 69.723 68.868 0.017 0.000 1.089 9 T HN 0.286 nan 8.240 nan 0.000 0.543 10 G N 1.428 110.240 108.800 0.021 0.000 2.142 10 G HA2 -0.202 3.761 3.960 0.005 0.000 0.225 10 G HA3 -0.202 3.761 3.960 0.005 0.000 0.225 10 G C -0.273 174.635 174.900 0.014 0.000 1.015 10 G CA 0.126 45.236 45.100 0.016 0.000 0.716 10 G HN 0.817 nan 8.290 nan 0.000 0.508 11 K N 0.069 120.480 120.400 0.019 0.000 2.426 11 K HA 0.694 5.017 4.320 0.005 0.000 0.251 11 K C -0.970 175.642 176.600 0.019 0.000 0.941 11 K CA -0.503 55.794 56.287 0.016 0.000 0.808 11 K CB 1.619 34.130 32.500 0.018 0.000 1.265 11 K HN 0.039 nan 8.250 nan 0.000 0.432 12 T N 4.204 118.766 114.554 0.014 0.000 2.824 12 T HA 0.444 4.797 4.350 0.005 0.000 0.282 12 T C -0.264 174.467 174.700 0.052 0.000 0.993 12 T CA -0.695 61.419 62.100 0.023 0.000 0.967 12 T CB 0.567 69.426 68.868 -0.015 0.000 0.960 12 T HN 0.603 nan 8.240 nan 0.000 0.441 13 I N 0.288 120.903 120.570 0.075 0.000 2.910 13 I HA 0.883 5.055 4.170 0.005 0.000 0.310 13 I C 0.044 176.244 176.117 0.139 0.000 1.043 13 I CA -0.920 60.430 61.300 0.083 0.000 1.053 13 I CB 2.306 40.333 38.000 0.044 0.000 1.242 13 I HN 0.601 nan 8.210 nan 0.000 0.452 14 T N 2.376 116.996 114.554 0.110 0.000 2.855 14 T HA 0.743 5.096 4.350 0.005 0.000 0.281 14 T C -0.727 173.954 174.700 -0.032 0.000 1.007 14 T CA -0.617 61.518 62.100 0.058 0.000 1.009 14 T CB 1.572 70.495 68.868 0.090 0.000 0.983 14 T HN 0.468 nan 8.240 nan 0.000 0.455 15 L N 1.739 122.896 121.223 -0.110 0.000 2.370 15 L HA 0.596 4.939 4.340 0.005 0.000 0.266 15 L C -0.206 176.587 176.870 -0.128 0.000 1.002 15 L CA -0.686 54.096 54.840 -0.097 0.000 0.818 15 L CB 2.044 44.047 42.059 -0.093 0.000 1.325 15 L HN 0.743 nan 8.230 nan 0.000 0.418 16 E N 2.102 122.248 120.200 -0.090 0.000 2.113 16 E HA 0.586 4.939 4.350 0.005 0.000 0.273 16 E C -1.077 175.478 176.600 -0.077 0.000 0.924 16 E CA -0.121 56.227 56.400 -0.087 0.000 0.764 16 E CB 1.669 31.332 29.700 -0.061 0.000 1.104 16 E HN 0.419 nan 8.360 nan 0.000 0.406 17 V N 0.417 120.278 119.914 -0.087 0.000 3.160 17 V HA 0.640 4.763 4.120 0.005 0.000 0.310 17 V C -0.445 175.608 176.094 -0.068 0.000 1.181 17 V CA -0.946 61.309 62.300 -0.076 0.000 1.047 17 V CB 2.625 34.394 31.823 -0.090 0.000 1.068 17 V HN 0.330 nan 8.190 nan 0.000 0.441 18 E N 1.163 121.330 120.200 -0.055 0.000 2.244 18 E HA 0.485 4.837 4.350 0.005 0.000 0.266 18 E C -2.333 174.239 176.600 -0.047 0.000 0.914 18 E CA -2.063 54.308 56.400 -0.047 0.000 0.794 18 E CB 2.262 31.941 29.700 -0.035 0.000 1.210 18 E HN 0.498 nan 8.360 nan 0.000 0.414 19 P HA -0.153 nan 4.420 nan 0.000 0.219 19 P C 1.122 178.405 177.300 -0.029 0.000 1.146 19 P CA 1.362 64.437 63.100 -0.040 0.000 0.808 19 P CB 0.253 31.932 31.700 -0.034 0.000 0.779 20 S N -2.609 113.075 115.700 -0.026 0.000 2.603 20 S HA -0.005 4.468 4.470 0.005 0.000 0.220 20 S C 0.648 175.238 174.600 -0.016 0.000 0.967 20 S CA -0.033 58.155 58.200 -0.020 0.000 0.920 20 S CB -0.909 62.280 63.200 -0.018 0.000 0.773 20 S HN 0.016 nan 8.310 nan 0.000 0.529 21 D N 3.834 124.222 120.400 -0.020 0.000 2.424 21 D HA 0.197 4.840 4.640 0.005 0.000 0.244 21 D C 0.683 176.981 176.300 -0.004 0.000 1.134 21 D CA 0.514 54.504 54.000 -0.017 0.000 0.881 21 D CB 1.244 42.028 40.800 -0.027 0.000 1.191 21 D HN 0.494 nan 8.370 nan 0.000 0.445 22 T N -0.535 114.021 114.554 0.003 0.000 2.828 22 T HA 0.132 4.485 4.350 0.005 0.000 0.290 22 T C 1.811 176.525 174.700 0.022 0.000 1.019 22 T CA -0.877 61.235 62.100 0.020 0.000 1.031 22 T CB 0.807 69.685 68.868 0.017 0.000 1.001 22 T HN 0.132 nan 8.240 nan 0.000 0.531 23 I N 0.490 121.088 120.570 0.046 0.000 2.361 23 I HA -0.112 4.061 4.170 0.005 0.000 0.251 23 I C 2.562 178.687 176.117 0.014 0.000 1.133 23 I CA 1.389 62.707 61.300 0.030 0.000 1.413 23 I CB -1.379 36.652 38.000 0.052 0.000 1.073 23 I HN 0.919 nan 8.210 nan 0.000 0.424 24 E N 1.165 121.377 120.200 0.019 0.000 2.058 24 E HA -0.281 4.072 4.350 0.005 0.000 0.194 24 E C 2.082 178.684 176.600 0.003 0.000 0.997 24 E CA 1.429 57.835 56.400 0.011 0.000 0.801 24 E CB -0.136 29.572 29.700 0.013 0.000 0.746 24 E HN 0.435 nan 8.360 nan 0.000 0.450 25 N N 0.223 118.923 118.700 0.000 0.000 2.166 25 N HA -0.144 4.599 4.740 0.005 0.000 0.186 25 N C 1.947 177.449 175.510 -0.013 0.000 1.019 25 N CA 1.282 54.328 53.050 -0.007 0.000 0.856 25 N CB 0.076 38.558 38.487 -0.009 0.000 0.993 25 N HN 0.071 nan 8.380 nan 0.000 0.426 26 V N 1.587 121.491 119.914 -0.016 0.000 2.343 26 V HA -0.185 3.938 4.120 0.005 0.000 0.247 26 V C 2.251 178.333 176.094 -0.020 0.000 1.051 26 V CA 1.534 63.818 62.300 -0.027 0.000 1.036 26 V CB -0.354 31.447 31.823 -0.037 0.000 0.654 26 V HN 0.309 nan 8.190 nan 0.000 0.451 27 K N 0.332 120.725 120.400 -0.012 0.000 2.148 27 K HA -0.072 4.251 4.320 0.005 0.000 0.204 27 K C 2.283 178.880 176.600 -0.006 0.000 1.050 27 K CA 1.314 57.596 56.287 -0.008 0.000 0.942 27 K CB -0.379 32.120 32.500 -0.002 0.000 0.724 27 K HN 0.476 nan 8.250 nan 0.000 0.446 28 A N 1.998 124.814 122.820 -0.007 0.000 1.902 28 A HA -0.198 4.125 4.320 0.005 0.000 0.217 28 A C 1.845 179.424 177.584 -0.009 0.000 1.181 28 A CA 1.494 53.527 52.037 -0.006 0.000 0.623 28 A CB -0.261 18.735 19.000 -0.006 0.000 0.818 28 A HN 0.190 nan 8.150 nan 0.000 0.443 29 K N -0.464 119.928 120.400 -0.014 0.000 2.097 29 K HA -0.018 4.305 4.320 0.005 0.000 0.206 29 K C 1.706 178.298 176.600 -0.014 0.000 1.049 29 K CA 1.400 57.677 56.287 -0.017 0.000 0.933 29 K CB -0.326 32.158 32.500 -0.025 0.000 0.717 29 K HN 0.530 nan 8.250 nan 0.000 0.442 30 I N 1.143 121.705 120.570 -0.012 0.000 2.315 30 I HA -0.287 3.886 4.170 0.005 0.000 0.248 30 I C 2.793 178.908 176.117 -0.003 0.000 1.117 30 I CA 1.137 62.432 61.300 -0.007 0.000 1.404 30 I CB -0.175 37.822 38.000 -0.005 0.000 1.071 30 I HN 0.273 nan 8.210 nan 0.000 0.419 31 Q N 0.933 120.731 119.800 -0.003 0.000 2.084 31 Q HA -0.258 4.085 4.340 0.005 0.000 0.202 31 Q C 1.661 177.660 176.000 -0.001 0.000 0.978 31 Q CA 1.903 57.705 55.803 -0.001 0.000 0.844 31 Q CB 0.054 28.792 28.738 -0.001 0.000 0.898 31 Q HN 0.417 nan 8.270 nan 0.000 0.426 32 D N 0.200 120.598 120.400 -0.004 0.000 2.149 32 D HA -0.152 4.491 4.640 0.005 0.000 0.198 32 D C 1.619 177.917 176.300 -0.002 0.000 0.990 32 D CA 1.246 55.244 54.000 -0.004 0.000 0.839 32 D CB 0.062 40.858 40.800 -0.006 0.000 0.948 32 D HN 0.300 nan 8.370 nan 0.000 0.460 33 K N -0.114 120.285 120.400 -0.002 0.000 2.168 33 K HA 0.030 4.353 4.320 0.005 0.000 0.201 33 K C 1.508 178.110 176.600 0.004 0.000 1.049 33 K CA 0.611 56.898 56.287 0.001 0.000 0.974 33 K CB 0.401 32.901 32.500 0.001 0.000 0.792 33 K HN 0.013 nan 8.250 nan 0.000 0.463 34 E N -0.843 119.360 120.200 0.004 0.000 2.490 34 E HA 0.085 4.438 4.350 0.005 0.000 0.209 34 E C 0.965 177.568 176.600 0.005 0.000 0.971 34 E CA 0.498 56.901 56.400 0.006 0.000 0.988 34 E CB 1.279 30.984 29.700 0.008 0.000 1.029 34 E HN 0.454 nan 8.360 nan 0.000 0.496 35 G N 1.989 110.791 108.800 0.003 0.000 2.176 35 G HA2 -0.284 3.679 3.960 0.005 0.000 0.253 35 G HA3 -0.284 3.679 3.960 0.005 0.000 0.253 35 G C 0.360 175.262 174.900 0.004 0.000 0.979 35 G CA 0.257 45.359 45.100 0.003 0.000 0.641 35 G HN 0.253 nan 8.290 nan 0.000 0.530 36 I N 2.383 122.956 120.570 0.004 0.000 2.396 36 I HA 0.270 4.443 4.170 0.005 0.000 0.289 36 I C -1.863 174.256 176.117 0.004 0.000 1.056 36 I CA -2.131 59.172 61.300 0.005 0.000 1.365 36 I CB 0.973 38.977 38.000 0.007 0.000 1.407 36 I HN -0.144 nan 8.210 nan 0.000 0.509 37 P HA 0.047 nan 4.420 nan 0.000 0.263 37 P C -2.046 175.257 177.300 0.004 0.000 1.195 37 P CA -0.909 62.193 63.100 0.004 0.000 0.762 37 P CB 0.146 31.849 31.700 0.004 0.000 0.799 38 P HA -0.197 nan 4.420 nan 0.000 0.217 38 P C 0.808 178.111 177.300 0.006 0.000 1.148 38 P CA 1.428 64.531 63.100 0.004 0.000 0.828 38 P CB -0.017 31.684 31.700 0.003 0.000 0.783 39 D N -1.254 119.150 120.400 0.006 0.000 2.265 39 D HA -0.144 4.499 4.640 0.005 0.000 0.208 39 D C 1.806 178.111 176.300 0.007 0.000 0.977 39 D CA 1.009 55.013 54.000 0.007 0.000 0.871 39 D CB -0.295 40.508 40.800 0.006 0.000 0.925 39 D HN 0.212 nan 8.370 nan 0.000 0.485 40 Q N -0.136 119.668 119.800 0.007 0.000 2.408 40 Q HA 0.120 4.463 4.340 0.005 0.000 0.205 40 Q C 0.308 176.313 176.000 0.009 0.000 0.919 40 Q CA 0.194 56.002 55.803 0.008 0.000 0.932 40 Q CB 0.403 29.145 28.738 0.007 0.000 1.058 40 Q HN 0.470 nan 8.270 nan 0.000 0.517 41 Q N 1.049 120.854 119.800 0.008 0.000 2.261 41 Q HA 0.290 4.633 4.340 0.005 0.000 0.252 41 Q C -0.300 175.706 176.000 0.010 0.000 0.915 41 Q CA -0.061 55.748 55.803 0.010 0.000 0.915 41 Q CB 1.001 29.744 28.738 0.007 0.000 1.204 41 Q HN -0.174 nan 8.270 nan 0.000 0.421 42 R N 2.251 122.759 120.500 0.012 0.000 2.621 42 R HA 0.561 4.904 4.340 0.005 0.000 0.292 42 R C -0.972 175.337 176.300 0.015 0.000 0.969 42 R CA -0.661 55.446 56.100 0.011 0.000 0.887 42 R CB 1.242 31.549 30.300 0.012 0.000 1.180 42 R HN 0.576 nan 8.270 nan 0.000 0.450 43 L N 3.475 124.701 121.223 0.004 0.000 2.346 43 L HA 0.635 4.978 4.340 0.005 0.000 0.274 43 L C -0.242 176.633 176.870 0.007 0.000 1.007 43 L CA -0.820 54.025 54.840 0.008 0.000 0.818 43 L CB 1.885 43.932 42.059 -0.020 0.000 1.284 43 L HN 0.418 nan 8.230 nan 0.000 0.424 44 I N 2.144 122.753 120.570 0.064 0.000 2.545 44 I HA 0.402 4.575 4.170 0.005 0.000 0.292 44 I C -1.340 174.893 176.117 0.195 0.000 1.040 44 I CA -0.477 60.873 61.300 0.083 0.000 1.068 44 I CB 2.406 40.459 38.000 0.087 0.000 1.251 44 I HN 0.323 nan 8.210 nan 0.000 0.424 45 F N 5.799 125.720 119.950 -0.048 0.000 2.539 45 F HA 0.656 5.184 4.527 0.002 0.000 0.318 45 F C 0.581 176.389 175.800 0.013 0.000 1.135 45 F CA -0.711 57.283 58.000 -0.010 0.000 0.915 45 F CB 1.750 40.702 39.000 -0.079 0.000 1.176 45 F HN 0.658 nan 8.300 nan 0.000 0.440 46 A N 3.836 126.293 122.820 -0.605 0.000 2.783 46 A HA 0.142 4.465 4.320 0.005 0.000 0.292 46 A C 1.617 179.069 177.584 -0.220 0.000 1.495 46 A CA 1.551 53.278 52.037 -0.517 0.000 0.787 46 A CB -2.173 16.384 19.000 -0.738 0.000 1.017 46 A HN 2.715 nan 8.150 nan 0.000 0.516 47 G N -2.600 106.123 108.800 -0.128 0.000 2.176 47 G HA2 -0.194 3.769 3.960 0.005 0.000 0.253 47 G HA3 -0.194 3.769 3.960 0.005 0.000 0.253 47 G C -0.028 174.843 174.900 -0.049 0.000 0.979 47 G CA 0.934 45.983 45.100 -0.085 0.000 0.641 47 G HN 1.124 nan 8.290 nan 0.000 0.530 48 K N 0.443 120.822 120.400 -0.035 0.000 2.270 48 K HA 0.498 4.821 4.320 0.005 0.000 0.255 48 K C 0.130 176.717 176.600 -0.021 0.000 0.936 48 K CA -0.797 55.485 56.287 -0.008 0.000 0.809 48 K CB 1.758 34.274 32.500 0.027 0.000 1.131 48 K HN 0.439 nan 8.250 nan 0.000 0.427 49 Q N 2.694 122.487 119.800 -0.011 0.000 2.332 49 Q HA 0.226 4.569 4.340 0.005 0.000 0.263 49 Q C -0.717 175.243 176.000 -0.067 0.000 0.979 49 Q CA -0.156 55.633 55.803 -0.024 0.000 0.885 49 Q CB 0.539 29.278 28.738 0.002 0.000 1.218 49 Q HN 0.446 nan 8.270 nan 0.000 0.405 50 L N 3.414 124.558 121.223 -0.133 0.000 2.325 50 L HA 0.377 4.720 4.340 0.005 0.000 0.279 50 L C 0.059 176.926 176.870 -0.005 0.000 1.054 50 L CA -0.772 53.915 54.840 -0.256 0.000 0.804 50 L CB 1.343 43.149 42.059 -0.422 0.000 1.200 50 L HN 0.589 nan 8.230 nan 0.000 0.436 51 E N 1.675 121.983 120.200 0.181 0.000 2.259 51 E HA 0.030 4.383 4.350 0.005 0.000 0.281 51 E C -0.150 176.533 176.600 0.138 0.000 1.027 51 E CA -0.332 56.168 56.400 0.166 0.000 0.838 51 E CB 1.586 31.405 29.700 0.198 0.000 1.066 51 E HN 0.489 nan 8.360 nan 0.000 0.401 52 D N 2.583 123.030 120.400 0.077 0.000 2.182 52 D HA -0.115 4.528 4.640 0.005 0.000 0.201 52 D C 1.586 177.921 176.300 0.059 0.000 0.986 52 D CA 1.132 55.166 54.000 0.056 0.000 0.847 52 D CB 0.014 40.835 40.800 0.035 0.000 0.942 52 D HN 0.674 nan 8.370 nan 0.000 0.467 53 G N -0.445 108.391 108.800 0.060 0.000 2.985 53 G HA2 -0.020 3.943 3.960 0.005 0.000 0.209 53 G HA3 -0.020 3.943 3.960 0.005 0.000 0.209 53 G C 0.732 175.657 174.900 0.041 0.000 1.165 53 G CA -0.186 44.939 45.100 0.042 0.000 0.776 53 G HN 0.106 nan 8.290 nan 0.000 0.541 54 R N -0.073 120.475 120.500 0.079 0.000 2.758 54 R HA 0.520 4.863 4.340 0.005 0.000 0.265 54 R C 0.103 176.451 176.300 0.079 0.000 1.016 54 R CA -0.403 55.725 56.100 0.047 0.000 1.040 54 R CB 1.100 31.400 30.300 -0.001 0.000 1.152 54 R HN 0.185 nan 8.270 nan 0.000 0.503 55 T N -1.701 112.866 114.554 0.022 0.000 2.927 55 T HA 0.256 4.609 4.350 0.005 0.000 0.281 55 T C 1.632 176.387 174.700 0.093 0.000 0.998 55 T CA -0.848 61.275 62.100 0.038 0.000 1.019 55 T CB 0.744 69.609 68.868 -0.005 0.000 1.061 55 T HN 0.432 nan 8.240 nan 0.000 0.518 56 L N 0.959 122.216 121.223 0.058 0.000 2.043 56 L HA -0.135 4.207 4.340 0.005 0.000 0.212 56 L C 3.149 180.031 176.870 0.020 0.000 1.075 56 L CA 1.685 56.544 54.840 0.033 0.000 0.752 56 L CB -0.893 41.135 42.059 -0.051 0.000 0.891 56 L HN 0.892 nan 8.230 nan 0.000 0.432 57 S N -0.319 115.376 115.700 -0.007 0.000 2.359 57 S HA -0.276 4.197 4.470 0.005 0.000 0.224 57 S C 1.854 176.439 174.600 -0.026 0.000 1.035 57 S CA 1.811 60.001 58.200 -0.017 0.000 1.018 57 S CB -0.319 62.867 63.200 -0.024 0.000 0.876 57 S HN 0.469 nan 8.310 nan 0.000 0.448 58 D N -0.188 120.172 120.400 -0.067 0.000 2.133 58 D HA -0.160 4.483 4.640 0.005 0.000 0.192 58 D C 1.273 177.446 176.300 -0.212 0.000 1.001 58 D CA 1.491 55.384 54.000 -0.179 0.000 0.844 58 D CB -0.335 40.293 40.800 -0.286 0.000 0.944 58 D HN 0.653 nan 8.370 nan 0.000 0.447 59 Y N 0.250 120.559 120.300 0.015 0.000 2.490 59 Y HA 0.123 4.677 4.550 0.006 0.000 0.281 59 Y C 0.972 176.926 175.900 0.090 0.000 1.174 59 Y CA 0.290 58.429 58.100 0.066 0.000 1.295 59 Y CB -0.356 38.142 38.460 0.064 0.000 1.062 59 Y HN 0.028 nan 8.280 nan 0.000 0.522 60 N N 1.038 119.818 118.700 0.132 0.000 2.727 60 N HA -0.232 4.511 4.740 0.005 0.000 0.249 60 N C -0.794 174.748 175.510 0.055 0.000 1.048 60 N CA -0.233 52.879 53.050 0.104 0.000 0.714 60 N CB -0.931 37.642 38.487 0.143 0.000 0.959 60 N HN 0.282 nan 8.380 nan 0.000 0.544 61 I N 1.623 122.111 120.570 -0.137 0.000 2.416 61 I HA 0.070 4.243 4.170 0.005 0.000 0.288 61 I C 0.908 176.908 176.117 -0.195 0.000 1.051 61 I CA 0.065 61.111 61.300 -0.423 0.000 1.375 61 I CB 1.080 38.722 38.000 -0.598 0.000 1.407 61 I HN 0.230 nan 8.210 nan 0.000 0.516 62 Q N 6.739 126.455 119.800 -0.140 0.000 3.017 62 Q HA 0.513 4.856 4.340 0.005 0.000 0.299 62 Q C -0.749 175.206 176.000 -0.076 0.000 1.046 62 Q CA -1.272 54.489 55.803 -0.071 0.000 0.821 62 Q CB 0.884 29.616 28.738 -0.009 0.000 1.481 62 Q HN 0.584 nan 8.270 nan 0.000 0.494 63 R N 0.517 120.985 120.500 -0.053 0.000 2.504 63 R HA -0.030 4.313 4.340 0.005 0.000 0.291 63 R C -0.601 175.679 176.300 -0.034 0.000 0.974 63 R CA 0.743 56.804 56.100 -0.065 0.000 1.077 63 R CB -0.199 30.079 30.300 -0.038 0.000 0.926 63 R HN 0.832 nan 8.270 nan 0.000 0.407 64 E N -0.098 120.040 120.200 -0.103 0.000 3.286 64 E HA -0.202 4.151 4.350 0.005 0.000 0.292 64 E C -0.697 176.009 176.600 0.176 0.000 0.928 64 E CA 1.043 57.453 56.400 0.017 0.000 0.982 64 E CB -1.182 28.655 29.700 0.229 0.000 1.500 64 E HN 0.794 nan 8.360 nan 0.000 0.441 65 S N 0.654 116.389 115.700 0.058 0.000 2.579 65 S HA 0.195 4.668 4.470 0.005 0.000 0.275 65 S C 0.354 175.069 174.600 0.191 0.000 1.345 65 S CA 0.190 58.478 58.200 0.146 0.000 1.031 65 S CB 1.150 64.337 63.200 -0.022 0.000 0.892 65 S HN 0.153 nan 8.310 nan 0.000 0.529 66 T N 3.625 118.342 114.554 0.272 0.000 2.758 66 T HA 0.506 4.859 4.350 0.005 0.000 0.285 66 T C -0.536 174.232 174.700 0.113 0.000 0.981 66 T CA -0.523 61.676 62.100 0.166 0.000 0.965 66 T CB 0.508 69.424 68.868 0.079 0.000 0.927 66 T HN 0.160 nan 8.240 nan 0.000 0.448 67 L N 2.965 124.179 121.223 -0.016 0.000 2.358 67 L HA 0.520 4.862 4.340 0.005 0.000 0.268 67 L C 0.365 177.093 176.870 -0.236 0.000 1.032 67 L CA -0.660 54.184 54.840 0.006 0.000 0.805 67 L CB 0.878 42.934 42.059 -0.005 0.000 1.253 67 L HN 0.602 nan 8.230 nan 0.000 0.452 68 H N 1.378 120.498 119.070 0.083 0.000 2.538 68 H HA 0.484 5.042 4.556 0.003 0.000 0.353 68 H C -1.222 174.125 175.328 0.030 0.000 1.109 68 H CA -0.795 55.283 56.048 0.051 0.000 1.192 68 H CB 2.513 32.298 29.762 0.038 0.000 1.555 68 H HN 0.298 nan 8.280 nan 0.000 0.518 69 L N 3.680 124.974 121.223 0.118 0.000 2.307 69 L HA 0.460 4.803 4.340 0.005 0.000 0.284 69 L C -1.166 175.744 176.870 0.066 0.000 1.023 69 L CA -0.463 54.418 54.840 0.068 0.000 0.810 69 L CB 1.167 43.250 42.059 0.040 0.000 1.231 69 L HN 0.323 nan 8.230 nan 0.000 0.423 70 V N 5.872 125.814 119.914 0.047 0.000 2.709 70 V HA 0.441 4.564 4.120 0.005 0.000 0.308 70 V C -0.024 176.083 176.094 0.022 0.000 1.062 70 V CA -0.730 61.590 62.300 0.033 0.000 0.901 70 V CB 1.879 33.718 31.823 0.027 0.000 1.003 70 V HN 0.677 nan 8.190 nan 0.000 0.425 71 L N 3.125 124.358 121.223 0.017 0.000 2.418 71 L HA 0.516 4.859 4.340 0.005 0.000 0.265 71 L C 0.883 177.759 176.870 0.011 0.000 1.143 71 L CA -0.418 54.430 54.840 0.013 0.000 0.809 71 L CB 0.636 42.702 42.059 0.012 0.000 1.124 71 L HN 0.624 nan 8.230 nan 0.000 0.456 72 R N 1.271 121.777 120.500 0.009 0.000 2.756 72 R HA 0.198 4.541 4.340 0.005 0.000 0.264 72 R C -1.026 175.278 176.300 0.007 0.000 1.026 72 R CA -0.182 55.923 56.100 0.008 0.000 1.121 72 R CB 0.386 30.691 30.300 0.008 0.000 0.999 72 R HN 0.324 nan 8.270 nan 0.000 0.449 73 L N 3.615 124.841 121.223 0.006 0.000 2.441 73 L HA 0.450 4.793 4.340 0.005 0.000 0.270 73 L C -1.227 175.645 176.870 0.005 0.000 0.973 73 L CA -0.120 54.723 54.840 0.005 0.000 0.842 73 L CB 1.427 43.488 42.059 0.004 0.000 1.239 73 L HN 0.649 nan 8.230 nan 0.000 0.406 74 R N 3.307 123.810 120.500 0.004 0.000 2.522 74 R HA 0.812 5.155 4.340 0.005 0.000 0.283 74 R C -1.287 175.015 176.300 0.004 0.000 1.074 74 R CA -0.460 55.642 56.100 0.004 0.000 0.925 74 R CB 1.964 32.267 30.300 0.005 0.000 1.205 74 R HN 0.825 nan 8.270 nan 0.000 0.436 75 G N 0.975 109.777 108.800 0.003 0.000 2.667 75 G HA2 0.754 4.717 3.960 0.005 0.000 0.298 75 G HA3 0.754 4.717 3.960 0.005 0.000 0.298 75 G C -1.098 173.803 174.900 0.003 0.000 1.377 75 G CA -0.385 44.717 45.100 0.003 0.000 0.964 75 G HN 0.860 nan 8.290 nan 0.000 0.493 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 76 G HA3 0.000 3.963 3.960 0.005 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