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 2w2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAQVMLEEM ARKYAINAVK ADKEGNAEEA ITNYKKAIEV LAQLVSLYRD DATA SEQUENCE GSTAAIYEQM INEYKRRIEV LKELI 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 0.000 176.310 176.300 0.016 0.000 0.000 1 M CA 0.000 55.305 55.300 0.009 0.000 0.000 1 M CB 0.000 32.604 32.600 0.006 0.000 0.000 2 S N 3.078 118.789 115.700 0.017 0.000 2.587 2 S HA 0.470 4.939 4.470 -0.000 0.000 0.260 2 S C 1.141 175.769 174.600 0.046 0.000 1.353 2 S CA 0.232 58.451 58.200 0.031 0.000 0.995 2 S CB 1.242 64.455 63.200 0.021 0.000 0.912 2 S HN 0.940 nan 8.310 nan 0.000 0.568 3 A N 0.484 123.354 122.820 0.083 0.000 1.969 3 A HA -0.091 4.228 4.320 -0.000 0.000 0.218 3 A C 2.341 180.005 177.584 0.133 0.000 1.169 3 A CA 1.641 53.745 52.037 0.112 0.000 0.635 3 A CB -1.093 17.996 19.000 0.147 0.000 0.810 3 A HN 0.955 nan 8.150 nan 0.000 0.445 4 Q N -0.328 119.537 119.800 0.108 0.000 2.016 4 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 4 Q C 1.972 177.966 176.000 -0.009 0.000 0.978 4 Q CA 2.077 57.865 55.803 -0.024 0.000 0.833 4 Q CB -0.212 28.279 28.738 -0.412 0.000 0.895 4 Q HN 0.375 nan 8.270 nan 0.000 0.427 5 V N 1.076 120.981 119.914 -0.015 0.000 2.407 5 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 5 V C 2.387 178.488 176.094 0.011 0.000 1.055 5 V CA 1.930 64.230 62.300 -0.001 0.000 1.049 5 V CB -0.584 31.235 31.823 -0.006 0.000 0.662 5 V HN 0.538 nan 8.190 nan 0.000 0.455 6 M N -0.699 118.911 119.600 0.018 0.000 2.086 6 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 6 M C 2.139 178.450 176.300 0.018 0.000 1.067 6 M CA 2.028 57.337 55.300 0.016 0.000 1.116 6 M CB -0.181 32.432 32.600 0.022 0.000 1.348 6 M HN 0.289 nan 8.290 nan 0.000 0.407 7 L N -0.199 121.043 121.223 0.032 0.000 2.093 7 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 7 L C 2.208 179.088 176.870 0.017 0.000 1.085 7 L CA 1.269 56.127 54.840 0.029 0.000 0.755 7 L CB -0.627 41.454 42.059 0.037 0.000 0.904 7 L HN 0.336 nan 8.230 nan 0.000 0.435 8 E N -0.054 120.156 120.200 0.016 0.000 2.085 8 E HA -0.304 4.046 4.350 -0.000 0.000 0.194 8 E C 2.018 178.641 176.600 0.038 0.000 0.994 8 E CA 1.582 58.005 56.400 0.038 0.000 0.801 8 E CB -0.021 29.721 29.700 0.071 0.000 0.743 8 E HN 0.366 nan 8.360 nan 0.000 0.453 9 E N 1.092 121.302 120.200 0.016 0.000 2.077 9 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 9 E C 1.964 178.541 176.600 -0.038 0.000 0.989 9 E CA 1.232 57.628 56.400 -0.006 0.000 0.800 9 E CB -0.215 29.475 29.700 -0.016 0.000 0.746 9 E HN 0.225 nan 8.360 nan 0.000 0.452 10 M N -0.156 119.422 119.600 -0.037 0.000 2.080 10 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 10 M C 2.181 178.461 176.300 -0.032 0.000 1.068 10 M CA 2.138 57.387 55.300 -0.085 0.000 1.109 10 M CB -0.261 32.340 32.600 0.001 0.000 1.342 10 M HN 0.264 nan 8.290 nan 0.000 0.405 11 A N 0.400 123.275 122.820 0.092 0.000 1.908 11 A HA -0.248 4.071 4.320 -0.000 0.000 0.218 11 A C 2.163 179.827 177.584 0.134 0.000 1.181 11 A CA 2.102 54.243 52.037 0.174 0.000 0.627 11 A CB -0.885 18.195 19.000 0.133 0.000 0.818 11 A HN 0.643 nan 8.150 nan 0.000 0.445 12 R N 0.046 120.589 120.500 0.072 0.000 2.083 12 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 12 R C 2.342 178.638 176.300 -0.008 0.000 1.137 12 R CA 2.122 58.253 56.100 0.052 0.000 0.951 12 R CB -0.320 30.002 30.300 0.036 0.000 0.851 12 R HN 0.595 nan 8.270 nan 0.000 0.434 13 K N -0.599 119.747 120.400 -0.090 0.000 2.044 13 K HA -0.227 4.092 4.320 -0.000 0.000 0.210 13 K C 1.880 178.381 176.600 -0.167 0.000 1.049 13 K CA 1.868 58.051 56.287 -0.174 0.000 0.927 13 K CB -0.311 32.011 32.500 -0.296 0.000 0.713 13 K HN 0.198 nan 8.250 nan 0.000 0.443 14 Y N 0.561 120.825 120.300 -0.059 0.000 2.145 14 Y HA -0.114 4.435 4.550 -0.001 0.000 0.286 14 Y C 2.548 178.339 175.900 -0.181 0.000 1.145 14 Y CA 1.121 59.160 58.100 -0.103 0.000 1.148 14 Y CB -0.875 37.539 38.460 -0.076 0.000 0.981 14 Y HN 0.237 nan 8.280 nan 0.000 0.507 15 A N 0.175 122.996 122.820 0.000 0.000 1.902 15 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 15 A C 2.298 179.797 177.584 -0.142 0.000 1.181 15 A CA 1.849 53.794 52.037 -0.155 0.000 0.623 15 A CB -1.115 17.895 19.000 0.016 0.000 0.818 15 A HN 0.462 nan 8.150 nan 0.000 0.443 16 I N 0.017 120.549 120.570 -0.063 0.000 2.226 16 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 16 I C 2.084 178.143 176.117 -0.097 0.000 1.100 16 I CA 1.225 62.490 61.300 -0.058 0.000 1.374 16 I CB -0.499 37.480 38.000 -0.036 0.000 1.057 16 I HN 0.291 nan 8.210 nan 0.000 0.413 17 N N 1.196 119.833 118.700 -0.104 0.000 2.104 17 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 17 N C 1.870 177.264 175.510 -0.193 0.000 1.024 17 N CA 1.671 54.656 53.050 -0.108 0.000 0.853 17 N CB -0.411 38.043 38.487 -0.055 0.000 1.008 17 N HN 0.376 nan 8.380 nan 0.000 0.424 18 A N 0.458 123.072 122.820 -0.344 0.000 1.898 18 A HA -0.041 4.278 4.320 -0.000 0.000 0.216 18 A C 2.456 179.694 177.584 -0.577 0.000 1.181 18 A CA 1.215 52.842 52.037 -0.684 0.000 0.620 18 A CB -0.697 17.475 19.000 -1.381 0.000 0.819 18 A HN 0.102 nan 8.150 nan 0.000 0.442 19 V N 0.344 120.044 119.914 -0.357 0.000 2.427 19 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 19 V C 2.494 178.550 176.094 -0.062 0.000 1.051 19 V CA 2.266 64.506 62.300 -0.101 0.000 1.048 19 V CB -0.660 31.169 31.823 0.010 0.000 0.666 19 V HN 0.659 nan 8.190 nan 0.000 0.456 20 K N 0.559 120.909 120.400 -0.083 0.000 1.985 20 K HA -0.188 4.131 4.320 -0.000 0.000 0.210 20 K C 2.253 178.822 176.600 -0.052 0.000 1.047 20 K CA 1.695 57.950 56.287 -0.052 0.000 0.932 20 K CB -0.393 32.076 32.500 -0.053 0.000 0.716 20 K HN 0.395 nan 8.250 nan 0.000 0.439 21 A N 1.531 124.302 122.820 -0.082 0.000 1.940 21 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 21 A C 1.933 179.494 177.584 -0.038 0.000 1.176 21 A CA 2.084 54.082 52.037 -0.065 0.000 0.631 21 A CB -0.774 18.173 19.000 -0.090 0.000 0.814 21 A HN 0.543 nan 8.150 nan 0.000 0.446 22 D N -0.178 120.197 120.400 -0.042 0.000 2.104 22 D HA -0.152 4.487 4.640 -0.000 0.000 0.194 22 D C 1.844 178.165 176.300 0.034 0.000 0.994 22 D CA 1.509 55.529 54.000 0.032 0.000 0.830 22 D CB -0.182 40.681 40.800 0.105 0.000 0.959 22 D HN 0.491 nan 8.370 nan 0.000 0.452 23 K N 0.002 120.415 120.400 0.022 0.000 2.288 23 K HA -0.053 4.267 4.320 -0.000 0.000 0.201 23 K C 1.851 178.458 176.600 0.012 0.000 1.048 23 K CA 0.622 56.922 56.287 0.022 0.000 0.956 23 K CB 0.065 32.577 32.500 0.019 0.000 0.746 23 K HN 0.262 nan 8.250 nan 0.000 0.461 24 E N -0.210 119.992 120.200 0.004 0.000 2.502 24 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 24 E C 0.561 177.164 176.600 0.005 0.000 1.062 24 E CA 0.189 56.590 56.400 0.001 0.000 0.867 24 E CB 0.373 30.069 29.700 -0.007 0.000 0.888 24 E HN 0.433 nan 8.360 nan 0.000 0.510 25 G N 2.377 111.184 108.800 0.011 0.000 2.160 25 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.244 25 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.244 25 G C -0.125 174.782 174.900 0.012 0.000 1.022 25 G CA 0.286 45.395 45.100 0.015 0.000 0.741 25 G HN 0.367 nan 8.290 nan 0.000 0.508 26 N N 0.120 118.824 118.700 0.007 0.000 2.949 26 N HA 0.606 5.346 4.740 -0.000 0.000 0.243 26 N C 1.701 177.217 175.510 0.010 0.000 1.113 26 N CA 0.376 53.428 53.050 0.003 0.000 0.980 26 N CB 0.108 38.591 38.487 -0.008 0.000 1.256 26 N HN 0.373 nan 8.380 nan 0.000 0.508 27 A N 1.949 124.783 122.820 0.022 0.000 1.892 27 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 27 A C 2.035 179.641 177.584 0.036 0.000 1.188 27 A CA 1.616 53.676 52.037 0.039 0.000 0.631 27 A CB -0.438 18.583 19.000 0.036 0.000 0.822 27 A HN 0.691 nan 8.150 nan 0.000 0.447 28 E N 0.079 120.290 120.200 0.019 0.000 2.051 28 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 28 E C 1.998 178.598 176.600 0.000 0.000 0.991 28 E CA 1.703 58.110 56.400 0.012 0.000 0.799 28 E CB -0.336 29.368 29.700 0.005 0.000 0.748 28 E HN 0.594 nan 8.360 nan 0.000 0.449 29 E N -0.290 119.903 120.200 -0.013 0.000 2.110 29 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 29 E C 1.917 178.474 176.600 -0.071 0.000 0.988 29 E CA 1.001 57.380 56.400 -0.035 0.000 0.804 29 E CB -0.199 29.480 29.700 -0.034 0.000 0.745 29 E HN 0.362 nan 8.360 nan 0.000 0.458 30 A N 1.227 124.007 122.820 -0.066 0.000 1.858 30 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 30 A C 2.226 179.765 177.584 -0.075 0.000 1.190 30 A CA 1.228 53.178 52.037 -0.144 0.000 0.617 30 A CB -0.679 18.316 19.000 -0.009 0.000 0.827 30 A HN 0.181 nan 8.150 nan 0.000 0.443 31 I N -0.272 120.354 120.570 0.093 0.000 2.163 31 I HA -0.256 3.913 4.170 -0.000 0.000 0.243 31 I C 2.641 178.794 176.117 0.060 0.000 1.085 31 I CA 1.835 63.227 61.300 0.153 0.000 1.347 31 I CB -0.681 37.376 38.000 0.096 0.000 1.044 31 I HN 0.292 nan 8.210 nan 0.000 0.408 32 T N 0.631 115.180 114.554 -0.008 0.000 2.665 32 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 32 T C 1.737 176.378 174.700 -0.099 0.000 1.035 32 T CA 1.616 63.688 62.100 -0.047 0.000 1.151 32 T CB -0.371 68.470 68.868 -0.046 0.000 0.862 32 T HN 0.340 nan 8.240 nan 0.000 0.438 33 N N 0.059 118.683 118.700 -0.126 0.000 2.216 33 N HA -0.047 4.692 4.740 -0.000 0.000 0.183 33 N C 1.736 177.130 175.510 -0.193 0.000 1.017 33 N CA 0.955 53.906 53.050 -0.165 0.000 0.861 33 N CB -0.299 38.092 38.487 -0.161 0.000 0.986 33 N HN 0.392 nan 8.380 nan 0.000 0.428 34 Y N 1.977 122.183 120.300 -0.156 0.000 2.128 34 Y HA -0.093 4.457 4.550 -0.001 0.000 0.284 34 Y C 2.381 178.208 175.900 -0.122 0.000 1.154 34 Y CA 1.061 59.036 58.100 -0.208 0.000 1.149 34 Y CB -0.279 38.097 38.460 -0.141 0.000 0.976 34 Y HN -0.016 nan 8.280 nan 0.000 0.505 35 K N 0.082 120.518 120.400 0.059 0.000 2.097 35 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 35 K C 1.982 178.528 176.600 -0.091 0.000 1.049 35 K CA 1.518 57.805 56.287 -0.001 0.000 0.933 35 K CB -0.170 32.318 32.500 -0.020 0.000 0.717 35 K HN 0.300 nan 8.250 nan 0.000 0.442 36 K N 0.273 120.531 120.400 -0.235 0.000 2.155 36 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 36 K C 2.152 178.536 176.600 -0.361 0.000 1.052 36 K CA 0.936 56.923 56.287 -0.500 0.000 0.948 36 K CB -0.006 31.831 32.500 -1.105 0.000 0.728 36 K HN 0.097 nan 8.250 nan 0.000 0.448 37 A N 1.467 124.206 122.820 -0.136 0.000 1.898 37 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 37 A C 2.093 179.759 177.584 0.136 0.000 1.181 37 A CA 1.172 53.266 52.037 0.095 0.000 0.620 37 A CB -0.526 18.527 19.000 0.087 0.000 0.819 37 A HN 0.144 nan 8.150 nan 0.000 0.442 38 I N -0.557 120.093 120.570 0.133 0.000 2.163 38 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 38 I C 2.602 178.751 176.117 0.054 0.000 1.085 38 I CA 1.904 63.283 61.300 0.132 0.000 1.347 38 I CB -0.299 37.772 38.000 0.119 0.000 1.044 38 I HN 0.513 nan 8.210 nan 0.000 0.408 39 E N 0.659 120.862 120.200 0.005 0.000 2.085 39 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 39 E C 2.291 178.887 176.600 -0.006 0.000 0.994 39 E CA 1.625 58.016 56.400 -0.015 0.000 0.801 39 E CB 0.151 29.821 29.700 -0.051 0.000 0.743 39 E HN 0.300 nan 8.360 nan 0.000 0.453 40 V N 1.232 121.153 119.914 0.011 0.000 2.358 40 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 40 V C 2.427 178.505 176.094 -0.027 0.000 1.047 40 V CA 1.343 63.658 62.300 0.026 0.000 1.035 40 V CB -0.417 31.468 31.823 0.103 0.000 0.658 40 V HN 0.316 nan 8.190 nan 0.000 0.452 41 L N 0.145 121.361 121.223 -0.012 0.000 2.093 41 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 41 L C 2.709 179.535 176.870 -0.074 0.000 1.085 41 L CA 1.380 56.171 54.840 -0.081 0.000 0.755 41 L CB -0.734 41.353 42.059 0.047 0.000 0.904 41 L HN 0.353 nan 8.230 nan 0.000 0.435 42 A N -0.364 122.448 122.820 -0.012 0.000 1.933 42 A HA -0.271 4.048 4.320 -0.000 0.000 0.218 42 A C 2.213 179.785 177.584 -0.020 0.000 1.175 42 A CA 1.780 53.817 52.037 -0.000 0.000 0.628 42 A CB -0.456 18.549 19.000 0.009 0.000 0.814 42 A HN 0.395 nan 8.150 nan 0.000 0.444 43 Q N -0.007 119.773 119.800 -0.034 0.000 2.084 43 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 43 Q C 1.833 177.800 176.000 -0.055 0.000 0.978 43 Q CA 1.715 57.494 55.803 -0.039 0.000 0.844 43 Q CB -0.519 28.204 28.738 -0.026 0.000 0.898 43 Q HN 0.636 nan 8.270 nan 0.000 0.426 44 L N -0.842 120.319 121.223 -0.103 0.000 2.042 44 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 44 L C 2.307 179.207 176.870 0.050 0.000 1.076 44 L CA 1.028 55.797 54.840 -0.117 0.000 0.749 44 L CB -0.547 41.116 42.059 -0.660 0.000 0.893 44 L HN 0.137 nan 8.230 nan 0.000 0.432 45 V N -0.886 119.051 119.914 0.038 0.000 2.287 45 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 45 V C 2.576 178.720 176.094 0.083 0.000 1.053 45 V CA 2.162 64.566 62.300 0.173 0.000 1.027 45 V CB -0.487 31.419 31.823 0.139 0.000 0.646 45 V HN 0.407 nan 8.190 nan 0.000 0.447 46 S N -0.210 115.495 115.700 0.008 0.000 2.370 46 S HA -0.142 4.328 4.470 -0.000 0.000 0.226 46 S C 1.861 176.396 174.600 -0.108 0.000 1.033 46 S CA 1.601 59.779 58.200 -0.036 0.000 1.011 46 S CB -0.338 62.834 63.200 -0.047 0.000 0.852 46 S HN 0.467 nan 8.310 nan 0.000 0.457 47 L N -0.922 120.172 121.223 -0.215 0.000 2.179 47 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 47 L C 0.363 176.776 176.870 -0.761 0.000 1.096 47 L CA 0.982 55.479 54.840 -0.572 0.000 0.779 47 L CB -0.049 41.495 42.059 -0.858 0.000 0.922 47 L HN 0.365 nan 8.230 nan 0.000 0.443 48 Y N -2.241 118.115 120.300 0.093 0.000 2.629 48 Y HA 0.265 4.814 4.550 -0.001 0.000 0.282 48 Y C 1.451 177.420 175.900 0.115 0.000 0.994 48 Y CA -0.626 57.543 58.100 0.115 0.000 1.126 48 Y CB -0.225 38.338 38.460 0.172 0.000 1.187 48 Y HN -0.107 nan 8.280 nan 0.000 0.600 49 R N 0.881 121.467 120.500 0.144 0.000 2.117 49 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 49 R C 0.428 176.783 176.300 0.093 0.000 1.143 49 R CA 2.253 58.421 56.100 0.112 0.000 0.968 49 R CB 0.116 30.450 30.300 0.056 0.000 0.863 49 R HN 0.358 nan 8.270 nan 0.000 0.444 50 D N -0.648 119.803 120.400 0.086 0.000 2.349 50 D HA 0.085 4.725 4.640 -0.000 0.000 0.214 50 D C 0.493 176.826 176.300 0.055 0.000 1.063 50 D CA 0.351 54.386 54.000 0.057 0.000 0.847 50 D CB 0.624 41.450 40.800 0.045 0.000 0.933 50 D HN 0.328 nan 8.370 nan 0.000 0.513 51 G N 0.591 109.439 108.800 0.081 0.000 2.580 51 G HA2 0.213 4.172 3.960 -0.000 0.000 0.278 51 G HA3 0.213 4.172 3.960 -0.000 0.000 0.278 51 G C 1.183 176.074 174.900 -0.015 0.000 1.212 51 G CA -0.067 45.061 45.100 0.046 0.000 0.939 51 G HN 0.078 nan 8.290 nan 0.000 0.513 52 S N -1.315 114.357 115.700 -0.048 0.000 2.406 52 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 52 S C 2.020 176.527 174.600 -0.155 0.000 1.020 52 S CA 1.658 59.811 58.200 -0.079 0.000 0.965 52 S CB -0.474 62.687 63.200 -0.064 0.000 0.798 52 S HN 0.496 nan 8.310 nan 0.000 0.488 53 T N 2.429 116.842 114.554 -0.235 0.000 2.962 53 T HA 0.199 4.549 4.350 -0.000 0.000 0.270 53 T C 2.114 176.363 174.700 -0.751 0.000 1.088 53 T CA 0.937 62.750 62.100 -0.478 0.000 1.127 53 T CB -0.621 67.908 68.868 -0.566 0.000 0.883 53 T HN 0.599 nan 8.240 nan 0.000 0.493 54 A N 1.788 124.343 122.820 -0.441 0.000 1.940 54 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 54 A C 2.692 180.199 177.584 -0.128 0.000 1.176 54 A CA 1.790 53.700 52.037 -0.211 0.000 0.631 54 A CB -1.145 17.882 19.000 0.045 0.000 0.814 54 A HN 0.543 nan 8.150 nan 0.000 0.446 55 A N -0.198 122.543 122.820 -0.131 0.000 1.933 55 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 55 A C 2.096 179.630 177.584 -0.084 0.000 1.175 55 A CA 1.575 53.566 52.037 -0.078 0.000 0.628 55 A CB -0.566 18.393 19.000 -0.069 0.000 0.814 55 A HN 0.523 nan 8.150 nan 0.000 0.444 56 I N -1.715 118.762 120.570 -0.155 0.000 2.252 56 I HA -0.227 3.942 4.170 -0.000 0.000 0.245 56 I C 2.312 178.428 176.117 -0.002 0.000 1.102 56 I CA 1.050 62.285 61.300 -0.108 0.000 1.385 56 I CB -0.478 37.438 38.000 -0.140 0.000 1.064 56 I HN 0.348 nan 8.210 nan 0.000 0.414 57 Y N 1.382 121.683 120.300 0.001 0.000 2.114 57 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 57 Y C 2.561 178.455 175.900 -0.011 0.000 1.165 57 Y CA 1.165 59.273 58.100 0.013 0.000 1.148 57 Y CB -1.195 37.291 38.460 0.044 0.000 0.972 57 Y HN 0.248 nan 8.280 nan 0.000 0.504 58 E N -0.318 119.972 120.200 0.150 0.000 2.106 58 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 58 E C 2.269 178.872 176.600 0.005 0.000 0.984 58 E CA 1.034 57.476 56.400 0.069 0.000 0.806 58 E CB -0.214 29.517 29.700 0.051 0.000 0.750 58 E HN 0.516 nan 8.360 nan 0.000 0.458 59 Q N 0.088 119.876 119.800 -0.020 0.000 2.061 59 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 59 Q C 1.972 177.894 176.000 -0.130 0.000 0.984 59 Q CA 1.339 57.105 55.803 -0.062 0.000 0.846 59 Q CB 0.097 28.798 28.738 -0.060 0.000 0.902 59 Q HN 0.228 nan 8.270 nan 0.000 0.421 60 M N 0.096 119.601 119.600 -0.159 0.000 2.200 60 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 60 M C 2.163 178.175 176.300 -0.479 0.000 1.066 60 M CA 0.969 56.022 55.300 -0.412 0.000 1.127 60 M CB -0.825 31.577 32.600 -0.329 0.000 1.379 60 M HN 0.267 nan 8.290 nan 0.000 0.420 61 I N 0.876 121.361 120.570 -0.142 0.000 2.151 61 I HA -0.379 3.791 4.170 -0.000 0.000 0.243 61 I C 2.114 178.202 176.117 -0.048 0.000 1.080 61 I CA 1.235 62.525 61.300 -0.018 0.000 1.339 61 I CB -0.535 37.487 38.000 0.037 0.000 1.039 61 I HN 0.349 nan 8.210 nan 0.000 0.409 62 N N 0.532 119.186 118.700 -0.077 0.000 2.142 62 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 62 N C 1.720 177.175 175.510 -0.091 0.000 1.023 62 N CA 1.209 54.220 53.050 -0.064 0.000 0.852 62 N CB -0.277 38.179 38.487 -0.052 0.000 0.998 62 N HN 0.458 nan 8.380 nan 0.000 0.424 63 E N -0.097 120.003 120.200 -0.167 0.000 2.051 63 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 63 E C 1.581 178.117 176.600 -0.106 0.000 0.991 63 E CA 1.024 57.324 56.400 -0.167 0.000 0.799 63 E CB -0.161 29.391 29.700 -0.248 0.000 0.748 63 E HN 0.403 nan 8.360 nan 0.000 0.449 64 Y N 1.102 121.327 120.300 -0.125 0.000 2.200 64 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 64 Y C 2.129 177.874 175.900 -0.258 0.000 1.137 64 Y CA 0.568 58.508 58.100 -0.265 0.000 1.163 64 Y CB -0.473 37.957 38.460 -0.049 0.000 0.988 64 Y HN -0.076 nan 8.280 nan 0.000 0.518 65 K N 0.030 120.444 120.400 0.023 0.000 2.063 65 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 65 K C 2.261 178.832 176.600 -0.048 0.000 1.048 65 K CA 1.459 57.740 56.287 -0.010 0.000 0.928 65 K CB -0.197 32.303 32.500 -0.000 0.000 0.713 65 K HN 0.244 nan 8.250 nan 0.000 0.442 66 R N 0.249 120.712 120.500 -0.060 0.000 2.092 66 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 66 R C 2.339 178.588 176.300 -0.086 0.000 1.119 66 R CA 1.014 57.078 56.100 -0.060 0.000 0.970 66 R CB -0.059 30.210 30.300 -0.052 0.000 0.864 66 R HN -0.033 nan 8.270 nan 0.000 0.440 67 R N 1.045 121.451 120.500 -0.156 0.000 2.092 67 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 67 R C 1.927 178.119 176.300 -0.180 0.000 1.119 67 R CA 1.204 57.174 56.100 -0.217 0.000 0.970 67 R CB -0.408 29.630 30.300 -0.436 0.000 0.864 67 R HN 0.115 nan 8.270 nan 0.000 0.440 68 I N 1.136 121.594 120.570 -0.185 0.000 2.163 68 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 68 I C 1.744 177.847 176.117 -0.023 0.000 1.085 68 I CA 1.500 62.766 61.300 -0.056 0.000 1.347 68 I CB -0.927 37.060 38.000 -0.021 0.000 1.044 68 I HN 0.236 nan 8.210 nan 0.000 0.408 69 E N 0.683 120.865 120.200 -0.031 0.000 2.153 69 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 69 E C 2.443 179.036 176.600 -0.011 0.000 0.988 69 E CA 0.789 57.179 56.400 -0.016 0.000 0.811 69 E CB -0.401 29.289 29.700 -0.017 0.000 0.746 69 E HN 0.344 nan 8.360 nan 0.000 0.466 70 V N 1.367 121.271 119.914 -0.017 0.000 2.244 70 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 70 V C 2.538 178.636 176.094 0.007 0.000 1.042 70 V CA 1.431 63.727 62.300 -0.006 0.000 1.006 70 V CB -0.598 31.220 31.823 -0.009 0.000 0.641 70 V HN 0.186 nan 8.190 nan 0.000 0.446 71 L N -0.175 121.057 121.223 0.014 0.000 2.131 71 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 71 L C 2.571 179.458 176.870 0.028 0.000 1.092 71 L CA 1.586 56.447 54.840 0.035 0.000 0.759 71 L CB -0.640 41.461 42.059 0.070 0.000 0.903 71 L HN 0.325 nan 8.230 nan 0.000 0.435 72 K N 0.149 120.561 120.400 0.021 0.000 2.152 72 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 72 K C 1.913 178.520 176.600 0.012 0.000 1.048 72 K CA 1.271 57.568 56.287 0.017 0.000 0.933 72 K CB 0.141 32.648 32.500 0.011 0.000 0.721 72 K HN 0.235 nan 8.250 nan 0.000 0.447 73 E N 0.575 120.781 120.200 0.010 0.000 2.208 73 E HA -0.046 4.303 4.350 -0.000 0.000 0.193 73 E C 0.650 177.256 176.600 0.010 0.000 0.988 73 E CA 0.493 56.898 56.400 0.008 0.000 0.828 73 E CB -0.049 29.655 29.700 0.006 0.000 0.763 73 E HN 0.339 nan 8.360 nan 0.000 0.478 74 L N 1.242 122.473 121.223 0.013 0.000 2.421 74 L HA 0.296 4.636 4.340 -0.000 0.000 0.263 74 L C 1.219 178.098 176.870 0.014 0.000 1.122 74 L CA -0.760 54.089 54.840 0.014 0.000 0.804 74 L CB 0.133 42.203 42.059 0.018 0.000 1.150 74 L HN 0.092 nan 8.230 nan 0.000 0.457 75 I N 0.000 120.577 120.570 0.012 0.000 2.984 75 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 75 I CA 0.000 61.306 61.300 0.010 0.000 1.566 75 I CB 0.000 38.007 38.000 0.012 0.000 1.214 75 I HN 0.000 nan 8.210 nan 0.000 0.494