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 3lel_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.304 176.300 0.007 0.000 2.045 24 D CA 0.000 54.003 54.000 0.005 0.000 0.868 24 D CB 0.000 40.802 40.800 0.004 0.000 0.688 25 N N -0.646 118.059 118.700 0.007 0.000 3.371 25 N HA -0.253 4.486 4.740 -0.000 0.000 0.225 25 N C 1.022 176.539 175.510 0.012 0.000 0.158 25 N CA 1.810 54.866 53.050 0.010 0.000 3.732 25 N CB -1.100 37.393 38.487 0.011 0.000 1.091 25 N HN 0.512 nan 8.380 nan 0.000 0.250 26 I N 2.883 123.462 120.570 0.015 0.000 2.361 26 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 26 I C 2.005 178.133 176.117 0.018 0.000 1.133 26 I CA 1.773 63.084 61.300 0.019 0.000 1.413 26 I CB -0.265 37.748 38.000 0.022 0.000 1.073 26 I HN 0.267 nan 8.210 nan 0.000 0.424 27 Q N 0.507 120.314 119.800 0.013 0.000 2.364 27 Q HA 0.009 4.349 4.340 -0.000 0.000 0.207 27 Q C 2.213 178.214 176.000 0.001 0.000 0.970 27 Q CA 1.134 56.942 55.803 0.007 0.000 0.888 27 Q CB -0.923 27.817 28.738 0.003 0.000 0.951 27 Q HN 0.655 nan 8.270 nan 0.000 0.469 28 G N 0.691 109.493 108.800 0.004 0.000 2.501 28 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.220 28 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.220 28 G C 0.736 175.637 174.900 0.001 0.000 1.114 28 G CA 0.037 45.137 45.100 0.001 0.000 0.757 28 G HN 0.193 nan 8.290 nan 0.000 0.559 29 I N 3.184 123.757 120.570 0.007 0.000 2.278 29 I HA 0.127 4.297 4.170 -0.000 0.000 0.296 29 I C 0.735 176.853 176.117 0.002 0.000 1.121 29 I CA -0.488 60.818 61.300 0.009 0.000 1.267 29 I CB -0.503 37.509 38.000 0.021 0.000 1.447 29 I HN -0.032 nan 8.210 nan 0.000 0.509 30 T N 2.313 116.859 114.554 -0.014 0.000 2.901 30 T HA 0.126 4.476 4.350 -0.000 0.000 0.301 30 T C 1.278 175.933 174.700 -0.074 0.000 1.012 30 T CA -0.668 61.405 62.100 -0.045 0.000 1.135 30 T CB 1.676 70.518 68.868 -0.043 0.000 0.936 30 T HN 0.644 nan 8.240 nan 0.000 0.539 31 K N 2.913 123.207 120.400 -0.177 0.000 2.097 31 K HA -0.166 4.154 4.320 -0.000 0.000 0.214 31 K C -0.658 175.792 176.600 -0.250 0.000 1.052 31 K CA 1.865 57.905 56.287 -0.413 0.000 0.932 31 K CB -1.133 30.976 32.500 -0.651 0.000 0.716 31 K HN 0.525 nan 8.250 nan 0.000 0.455 32 P HA -0.147 nan 4.420 nan 0.000 0.218 32 P C 1.027 178.323 177.300 -0.007 0.000 1.149 32 P CA 1.933 64.997 63.100 -0.060 0.000 0.817 32 P CB -0.089 31.580 31.700 -0.051 0.000 0.785 33 A N -0.005 122.811 122.820 -0.007 0.000 1.930 33 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 33 A C 2.336 179.944 177.584 0.040 0.000 1.175 33 A CA 1.259 53.303 52.037 0.013 0.000 0.627 33 A CB -1.522 17.482 19.000 0.006 0.000 0.815 33 A HN 0.123 nan 8.150 nan 0.000 0.443 34 I N -0.635 119.983 120.570 0.079 0.000 2.226 34 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 34 I C 2.660 178.861 176.117 0.140 0.000 1.100 34 I CA 1.713 63.094 61.300 0.135 0.000 1.374 34 I CB -0.340 37.828 38.000 0.280 0.000 1.057 34 I HN 0.429 nan 8.210 nan 0.000 0.413 35 R N 1.538 122.143 120.500 0.175 0.000 2.083 35 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 35 R C 2.422 178.759 176.300 0.062 0.000 1.137 35 R CA 1.599 57.780 56.100 0.134 0.000 0.951 35 R CB -0.255 30.120 30.300 0.125 0.000 0.851 35 R HN 0.221 nan 8.270 nan 0.000 0.434 36 R N 0.168 120.694 120.500 0.042 0.000 2.139 36 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 36 R C 2.309 178.618 176.300 0.015 0.000 1.145 36 R CA 1.823 57.936 56.100 0.022 0.000 0.976 36 R CB -0.294 30.015 30.300 0.014 0.000 0.866 36 R HN 0.308 nan 8.270 nan 0.000 0.449 37 L N -0.804 120.429 121.223 0.016 0.000 2.131 37 L HA 0.007 4.347 4.340 -0.000 0.000 0.206 37 L C 2.575 179.442 176.870 -0.005 0.000 1.087 37 L CA 0.903 55.743 54.840 -0.001 0.000 0.767 37 L CB -0.416 41.637 42.059 -0.010 0.000 0.917 37 L HN 0.165 nan 8.230 nan 0.000 0.441 38 A N 0.023 122.846 122.820 0.005 0.000 1.902 38 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 38 A C 2.410 179.993 177.584 -0.002 0.000 1.181 38 A CA 1.156 53.191 52.037 -0.005 0.000 0.623 38 A CB -0.324 18.674 19.000 -0.003 0.000 0.818 38 A HN 0.203 nan 8.150 nan 0.000 0.443 39 R N -0.433 120.072 120.500 0.008 0.000 2.088 39 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 39 R C 2.341 178.641 176.300 -0.000 0.000 1.136 39 R CA 1.799 57.903 56.100 0.006 0.000 0.926 39 R CB -1.010 29.297 30.300 0.011 0.000 0.837 39 R HN 0.669 nan 8.270 nan 0.000 0.429 40 R N 0.164 120.664 120.500 -0.001 0.000 2.103 40 R HA -0.125 4.214 4.340 -0.000 0.000 0.242 40 R C 2.010 178.304 176.300 -0.009 0.000 1.142 40 R CA 1.925 58.022 56.100 -0.005 0.000 0.960 40 R CB -0.669 29.628 30.300 -0.006 0.000 0.858 40 R HN 0.375 nan 8.270 nan 0.000 0.439 41 G N -1.426 107.366 108.800 -0.013 0.000 2.776 41 G HA2 0.105 4.064 3.960 -0.000 0.000 0.209 41 G HA3 0.105 4.064 3.960 -0.000 0.000 0.209 41 G C 0.779 175.671 174.900 -0.015 0.000 1.145 41 G CA 0.451 45.541 45.100 -0.017 0.000 0.791 41 G HN 0.619 nan 8.290 nan 0.000 0.530 42 G N -1.439 107.355 108.800 -0.010 0.000 2.132 42 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.234 42 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.234 42 G C 0.166 175.061 174.900 -0.009 0.000 0.989 42 G CA 0.048 45.143 45.100 -0.008 0.000 0.676 42 G HN 0.650 nan 8.290 nan 0.000 0.522 43 V N 0.702 120.609 119.914 -0.011 0.000 2.546 43 V HA 0.445 4.565 4.120 -0.000 0.000 0.284 43 V C 1.474 177.564 176.094 -0.006 0.000 1.050 43 V CA 0.695 62.987 62.300 -0.013 0.000 0.981 43 V CB 1.688 33.499 31.823 -0.021 0.000 0.990 43 V HN 0.377 nan 8.190 nan 0.000 0.474 44 K N 3.727 124.124 120.400 -0.006 0.000 2.172 44 K HA 0.228 4.548 4.320 -0.000 0.000 0.203 44 K C 0.922 177.523 176.600 0.003 0.000 1.040 44 K CA 0.140 56.427 56.287 -0.000 0.000 0.974 44 K CB 0.418 32.917 32.500 -0.001 0.000 0.857 44 K HN 0.557 nan 8.250 nan 0.000 0.464 45 R N 1.120 121.618 120.500 -0.003 0.000 2.513 45 R HA 0.413 4.753 4.340 -0.000 0.000 0.301 45 R C -1.444 174.848 176.300 -0.014 0.000 0.968 45 R CA -0.421 55.678 56.100 -0.001 0.000 0.872 45 R CB 1.158 31.457 30.300 -0.001 0.000 1.177 45 R HN 0.075 nan 8.270 nan 0.000 0.444 46 I N 2.393 122.958 120.570 -0.009 0.000 2.465 46 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 46 I C 0.313 176.395 176.117 -0.058 0.000 1.014 46 I CA -0.659 60.609 61.300 -0.054 0.000 1.093 46 I CB 2.066 40.029 38.000 -0.061 0.000 1.267 46 I HN 0.558 nan 8.210 nan 0.000 0.431 47 S N 3.676 119.316 115.700 -0.101 0.000 2.579 47 S HA 0.174 4.644 4.470 -0.000 0.000 0.275 47 S C 1.438 175.979 174.600 -0.097 0.000 1.345 47 S CA 0.251 58.405 58.200 -0.077 0.000 1.031 47 S CB 1.239 64.391 63.200 -0.079 0.000 0.892 47 S HN 0.841 nan 8.310 nan 0.000 0.529 48 G N 2.623 111.427 108.800 0.007 0.000 2.422 48 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 48 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 48 G C 1.200 176.137 174.900 0.061 0.000 1.146 48 G CA 0.649 45.813 45.100 0.107 0.000 0.769 48 G HN 0.709 nan 8.290 nan 0.000 0.547 49 L N 0.741 121.949 121.223 -0.025 0.000 2.465 49 L HA 0.073 4.413 4.340 -0.000 0.000 0.224 49 L C 2.450 179.258 176.870 -0.103 0.000 1.145 49 L CA -0.211 54.612 54.840 -0.028 0.000 0.834 49 L CB -0.206 41.838 42.059 -0.025 0.000 0.944 49 L HN 0.117 nan 8.230 nan 0.000 0.451 50 I N -0.581 119.824 120.570 -0.275 0.000 2.335 50 I HA -0.291 3.878 4.170 -0.000 0.000 0.251 50 I C 2.410 178.333 176.117 -0.322 0.000 1.129 50 I CA 1.779 62.864 61.300 -0.359 0.000 1.402 50 I CB -0.873 36.822 38.000 -0.509 0.000 1.069 50 I HN 0.249 nan 8.210 nan 0.000 0.424 51 Y N 1.116 121.413 120.300 -0.005 0.000 2.163 51 Y HA -0.130 4.419 4.550 -0.000 0.000 0.288 51 Y C 2.654 178.552 175.900 -0.003 0.000 1.136 51 Y CA 0.829 58.926 58.100 -0.005 0.000 1.147 51 Y CB -0.732 37.725 38.460 -0.005 0.000 0.987 51 Y HN 0.114 nan 8.280 nan 0.000 0.509 52 E N 0.379 120.661 120.200 0.136 0.000 2.077 52 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 52 E C 2.105 178.727 176.600 0.037 0.000 0.989 52 E CA 1.324 57.769 56.400 0.075 0.000 0.800 52 E CB -0.221 29.514 29.700 0.058 0.000 0.746 52 E HN 0.473 nan 8.360 nan 0.000 0.452 53 E N 0.278 120.482 120.200 0.008 0.000 2.085 53 E HA -0.133 4.216 4.350 -0.000 0.000 0.194 53 E C 1.920 178.517 176.600 -0.006 0.000 0.994 53 E CA 1.869 58.264 56.400 -0.009 0.000 0.801 53 E CB -0.112 29.567 29.700 -0.035 0.000 0.743 53 E HN 0.130 nan 8.360 nan 0.000 0.453 54 T N -0.005 114.544 114.554 -0.009 0.000 2.777 54 T HA -0.071 4.278 4.350 -0.000 0.000 0.266 54 T C 1.815 176.528 174.700 0.021 0.000 1.040 54 T CA 1.176 63.275 62.100 -0.002 0.000 1.141 54 T CB -0.219 68.650 68.868 0.001 0.000 0.868 54 T HN 0.153 nan 8.240 nan 0.000 0.444 55 R N 0.582 121.107 120.500 0.042 0.000 2.103 55 R HA -0.099 4.240 4.340 -0.000 0.000 0.242 55 R C 2.803 179.124 176.300 0.036 0.000 1.142 55 R CA 1.453 57.579 56.100 0.043 0.000 0.960 55 R CB -0.876 29.454 30.300 0.051 0.000 0.858 55 R HN 0.476 nan 8.270 nan 0.000 0.439 56 G N 0.565 109.383 108.800 0.030 0.000 2.587 56 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.217 56 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.217 56 G C 1.462 176.384 174.900 0.036 0.000 1.240 56 G CA 1.165 46.282 45.100 0.028 0.000 0.794 56 G HN 0.164 nan 8.290 nan 0.000 0.580 57 V N 0.878 120.810 119.914 0.030 0.000 2.277 57 V HA -0.233 3.886 4.120 -0.000 0.000 0.253 57 V C 2.769 178.908 176.094 0.074 0.000 1.067 57 V CA 2.096 64.420 62.300 0.040 0.000 1.047 57 V CB -0.641 31.190 31.823 0.013 0.000 0.649 57 V HN 0.366 nan 8.190 nan 0.000 0.447 58 L N -0.069 121.188 121.223 0.056 0.000 2.056 58 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 58 L C 2.428 179.381 176.870 0.138 0.000 1.078 58 L CA 2.157 57.046 54.840 0.082 0.000 0.749 58 L CB -0.752 41.324 42.059 0.029 0.000 0.901 58 L HN 0.228 nan 8.230 nan 0.000 0.433 59 K N -0.861 119.591 120.400 0.087 0.000 2.032 59 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 59 K C 1.897 178.544 176.600 0.078 0.000 1.048 59 K CA 2.033 58.364 56.287 0.074 0.000 0.927 59 K CB -0.173 32.355 32.500 0.047 0.000 0.712 59 K HN 0.316 nan 8.250 nan 0.000 0.441 60 V N 1.084 121.045 119.914 0.079 0.000 2.332 60 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 60 V C 2.065 178.209 176.094 0.083 0.000 1.055 60 V CA 2.022 64.362 62.300 0.066 0.000 1.038 60 V CB -0.645 31.215 31.823 0.062 0.000 0.651 60 V HN 0.332 nan 8.190 nan 0.000 0.450 61 F N 0.105 120.052 119.950 -0.004 0.000 2.134 61 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 61 F C 2.085 177.882 175.800 -0.006 0.000 1.097 61 F CA 1.693 59.689 58.000 -0.006 0.000 1.264 61 F CB -0.131 38.865 39.000 -0.008 0.000 1.001 61 F HN 0.006 nan 8.300 nan 0.000 0.479 62 L N -0.039 121.278 121.223 0.157 0.000 2.027 62 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 62 L C 2.391 179.238 176.870 -0.038 0.000 1.074 62 L CA 1.564 56.438 54.840 0.056 0.000 0.745 62 L CB -0.747 41.380 42.059 0.112 0.000 0.898 62 L HN 0.155 nan 8.230 nan 0.000 0.433 63 E N 0.100 120.290 120.200 -0.018 0.000 2.070 63 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 63 E C 1.923 178.479 176.600 -0.073 0.000 1.004 63 E CA 1.499 57.879 56.400 -0.033 0.000 0.805 63 E CB -0.132 29.559 29.700 -0.015 0.000 0.744 63 E HN 0.461 nan 8.360 nan 0.000 0.451 64 N N 0.191 118.822 118.700 -0.114 0.000 2.120 64 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 64 N C 1.945 177.352 175.510 -0.171 0.000 1.024 64 N CA 1.040 54.005 53.050 -0.142 0.000 0.852 64 N CB -0.291 38.095 38.487 -0.169 0.000 1.003 64 N HN 0.033 nan 8.380 nan 0.000 0.424 65 V N 1.315 121.077 119.914 -0.253 0.000 2.346 65 V HA -0.072 4.048 4.120 -0.000 0.000 0.244 65 V C 2.266 178.299 176.094 -0.102 0.000 1.037 65 V CA 0.961 63.130 62.300 -0.219 0.000 1.029 65 V CB -0.392 31.223 31.823 -0.347 0.000 0.663 65 V HN 0.140 nan 8.190 nan 0.000 0.454 66 I N 0.252 120.773 120.570 -0.082 0.000 2.286 66 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 66 I C 2.729 178.829 176.117 -0.029 0.000 1.115 66 I CA 1.741 63.020 61.300 -0.035 0.000 1.392 66 I CB -0.430 37.558 38.000 -0.020 0.000 1.065 66 I HN 0.250 nan 8.210 nan 0.000 0.418 67 R N 1.017 121.489 120.500 -0.047 0.000 2.096 67 R HA -0.240 4.100 4.340 -0.000 0.000 0.240 67 R C 1.727 177.988 176.300 -0.066 0.000 1.139 67 R CA 2.331 58.401 56.100 -0.051 0.000 0.952 67 R CB -0.267 29.998 30.300 -0.059 0.000 0.854 67 R HN 0.255 nan 8.270 nan 0.000 0.436 68 D N 0.092 120.447 120.400 -0.075 0.000 2.123 68 D HA -0.020 4.620 4.640 -0.000 0.000 0.200 68 D C 1.803 178.085 176.300 -0.030 0.000 0.976 68 D CA 1.443 55.375 54.000 -0.114 0.000 0.831 68 D CB -0.235 40.523 40.800 -0.070 0.000 0.974 68 D HN 0.412 nan 8.370 nan 0.000 0.469 69 A N 0.407 123.267 122.820 0.067 0.000 1.865 69 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 69 A C 2.453 180.116 177.584 0.132 0.000 1.191 69 A CA 1.675 53.803 52.037 0.152 0.000 0.623 69 A CB -0.894 18.150 19.000 0.073 0.000 0.826 69 A HN 0.158 nan 8.150 nan 0.000 0.444 70 V N -0.203 119.742 119.914 0.052 0.000 2.427 70 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 70 V C 2.704 178.818 176.094 0.033 0.000 1.051 70 V CA 2.328 64.654 62.300 0.042 0.000 1.048 70 V CB -1.390 30.443 31.823 0.016 0.000 0.666 70 V HN 0.632 nan 8.190 nan 0.000 0.456 71 T N -0.568 113.966 114.554 -0.032 0.000 2.635 71 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 71 T C 1.738 176.426 174.700 -0.019 0.000 1.040 71 T CA 2.296 64.345 62.100 -0.085 0.000 1.156 71 T CB -0.503 68.229 68.868 -0.227 0.000 0.863 71 T HN 0.514 nan 8.240 nan 0.000 0.430 72 Y N 1.431 121.765 120.300 0.056 0.000 2.128 72 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 72 Y C 3.147 179.115 175.900 0.112 0.000 1.154 72 Y CA 1.165 59.320 58.100 0.091 0.000 1.149 72 Y CB -0.853 37.675 38.460 0.112 0.000 0.976 72 Y HN 0.172 nan 8.280 nan 0.000 0.505 73 T N -0.142 114.554 114.554 0.238 0.000 2.720 73 T HA -0.206 4.143 4.350 -0.000 0.000 0.268 73 T C 1.538 176.308 174.700 0.117 0.000 1.037 73 T CA 1.796 63.986 62.100 0.150 0.000 1.144 73 T CB -0.274 68.655 68.868 0.102 0.000 0.864 73 T HN 0.448 nan 8.240 nan 0.000 0.444 74 E N -0.032 120.229 120.200 0.103 0.000 2.047 74 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 74 E C 2.129 178.783 176.600 0.089 0.000 0.987 74 E CA 1.147 57.592 56.400 0.073 0.000 0.799 74 E CB -0.233 29.499 29.700 0.053 0.000 0.752 74 E HN 0.590 nan 8.360 nan 0.000 0.449 75 H N 0.443 119.538 119.070 0.041 0.000 2.421 75 H HA 0.003 4.559 4.556 -0.000 0.000 0.298 75 H C 1.153 176.513 175.328 0.053 0.000 1.087 75 H CA 1.435 57.508 56.048 0.041 0.000 1.330 75 H CB 0.091 29.882 29.762 0.050 0.000 1.388 75 H HN 0.112 nan 8.280 nan 0.000 0.526 76 A N 0.681 123.562 122.820 0.101 0.000 2.579 76 A HA 0.143 4.463 4.320 -0.000 0.000 0.273 76 A C 0.475 178.065 177.584 0.010 0.000 1.363 76 A CA -0.045 52.017 52.037 0.042 0.000 0.953 76 A CB -0.468 18.604 19.000 0.119 0.000 1.034 76 A HN 0.529 nan 8.150 nan 0.000 0.536 77 K N -0.315 120.074 120.400 -0.019 0.000 2.884 77 K HA -0.242 4.078 4.320 -0.000 0.000 0.247 77 K C 0.040 176.645 176.600 0.008 0.000 0.951 77 K CA 1.037 57.315 56.287 -0.015 0.000 0.706 77 K CB -1.347 31.131 32.500 -0.037 0.000 1.240 77 K HN 0.666 nan 8.250 nan 0.000 0.484 78 R N 0.679 121.196 120.500 0.028 0.000 2.549 78 R HA 0.245 4.584 4.340 -0.000 0.000 0.267 78 R C 1.130 177.448 176.300 0.030 0.000 1.045 78 R CA -0.490 55.629 56.100 0.031 0.000 1.115 78 R CB 0.675 31.002 30.300 0.045 0.000 1.121 78 R HN 0.063 nan 8.270 nan 0.000 0.543 79 K N 0.093 120.508 120.400 0.025 0.000 2.358 79 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 79 K C -0.405 176.210 176.600 0.026 0.000 1.030 79 K CA 0.339 56.639 56.287 0.023 0.000 1.097 79 K CB 1.149 33.660 32.500 0.017 0.000 0.862 79 K HN 0.468 nan 8.250 nan 0.000 0.534 80 T N 1.568 116.140 114.554 0.030 0.000 2.770 80 T HA 0.211 4.561 4.350 -0.000 0.000 0.283 80 T C -0.133 174.591 174.700 0.040 0.000 0.988 80 T CA -0.525 61.594 62.100 0.031 0.000 0.957 80 T CB 2.145 71.030 68.868 0.028 0.000 0.930 80 T HN -0.242 nan 8.240 nan 0.000 0.443 81 V N 5.268 125.205 119.914 0.038 0.000 2.390 81 V HA 0.172 4.291 4.120 -0.000 0.000 0.260 81 V C 1.439 177.554 176.094 0.036 0.000 1.043 81 V CA -0.478 61.849 62.300 0.045 0.000 1.047 81 V CB -0.777 31.068 31.823 0.038 0.000 1.066 81 V HN 1.083 nan 8.190 nan 0.000 0.481 82 T N 2.709 117.286 114.554 0.039 0.000 2.732 82 T HA 0.511 4.861 4.350 -0.000 0.000 0.287 82 T C 1.366 176.068 174.700 0.003 0.000 0.993 82 T CA 0.052 62.167 62.100 0.025 0.000 0.966 82 T CB 1.510 70.394 68.868 0.026 0.000 1.047 82 T HN 0.585 nan 8.240 nan 0.000 0.527 83 A N 0.421 123.239 122.820 -0.004 0.000 1.930 83 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 83 A C 2.437 179.954 177.584 -0.112 0.000 1.176 83 A CA 0.927 52.947 52.037 -0.029 0.000 0.632 83 A CB -0.847 18.183 19.000 0.050 0.000 0.819 83 A HN 0.729 nan 8.150 nan 0.000 0.445 84 M N 0.656 120.164 119.600 -0.153 0.000 2.082 84 M HA -0.180 4.299 4.480 -0.000 0.000 0.258 84 M C 1.486 177.523 176.300 -0.439 0.000 1.069 84 M CA 1.620 56.678 55.300 -0.403 0.000 1.102 84 M CB -1.625 30.790 32.600 -0.308 0.000 1.336 84 M HN 0.381 nan 8.290 nan 0.000 0.404 85 D N 0.019 120.352 120.400 -0.113 0.000 2.127 85 D HA -0.150 4.489 4.640 -0.000 0.000 0.190 85 D C 2.267 178.589 176.300 0.037 0.000 1.000 85 D CA 1.458 55.483 54.000 0.042 0.000 0.839 85 D CB -0.677 40.203 40.800 0.132 0.000 0.955 85 D HN 0.184 nan 8.370 nan 0.000 0.446 86 V N 0.734 120.638 119.914 -0.017 0.000 2.252 86 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 86 V C 2.721 178.774 176.094 -0.068 0.000 1.056 86 V CA 1.272 63.553 62.300 -0.032 0.000 1.022 86 V CB -0.635 31.141 31.823 -0.078 0.000 0.641 86 V HN 0.061 nan 8.190 nan 0.000 0.445 87 V N -0.914 118.901 119.914 -0.164 0.000 2.250 87 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 87 V C 2.141 178.169 176.094 -0.109 0.000 1.060 87 V CA 2.617 64.805 62.300 -0.186 0.000 1.030 87 V CB -0.706 30.930 31.823 -0.311 0.000 0.643 87 V HN 0.604 nan 8.190 nan 0.000 0.445 88 Y N -0.249 119.994 120.300 -0.095 0.000 2.242 88 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 88 Y C 2.484 178.427 175.900 0.072 0.000 1.137 88 Y CA 0.729 58.747 58.100 -0.137 0.000 1.181 88 Y CB -0.511 37.601 38.460 -0.581 0.000 0.989 88 Y HN 0.261 nan 8.280 nan 0.000 0.527 89 A N 0.682 123.687 122.820 0.308 0.000 1.865 89 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 89 A C 2.158 179.804 177.584 0.103 0.000 1.191 89 A CA 1.751 53.942 52.037 0.256 0.000 0.623 89 A CB -1.149 17.948 19.000 0.161 0.000 0.826 89 A HN 0.480 nan 8.150 nan 0.000 0.444 90 L N -0.662 120.590 121.223 0.049 0.000 2.131 90 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 90 L C 2.654 179.552 176.870 0.047 0.000 1.092 90 L CA 1.824 56.675 54.840 0.018 0.000 0.759 90 L CB -0.377 41.688 42.059 0.010 0.000 0.903 90 L HN 0.457 nan 8.230 nan 0.000 0.435 91 K N 1.096 121.545 120.400 0.083 0.000 2.025 91 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 91 K C 2.236 178.886 176.600 0.084 0.000 1.049 91 K CA 1.568 57.911 56.287 0.094 0.000 0.933 91 K CB 0.022 32.606 32.500 0.141 0.000 0.714 91 K HN 0.356 nan 8.250 nan 0.000 0.438 92 R N -0.186 120.377 120.500 0.105 0.000 2.276 92 R HA 0.014 4.354 4.340 -0.000 0.000 0.203 92 R C 1.330 177.652 176.300 0.036 0.000 1.017 92 R CA 0.563 56.709 56.100 0.076 0.000 1.010 92 R CB 0.056 30.417 30.300 0.101 0.000 0.900 92 R HN 0.133 nan 8.270 nan 0.000 0.469 93 Q N 0.602 120.416 119.800 0.023 0.000 2.444 93 Q HA 0.090 4.429 4.340 -0.000 0.000 0.206 93 Q C 0.879 176.884 176.000 0.009 0.000 0.948 93 Q CA 0.924 56.721 55.803 -0.011 0.000 0.946 93 Q CB 0.923 29.622 28.738 -0.065 0.000 1.027 93 Q HN 0.718 nan 8.270 nan 0.000 0.513 94 G N 1.858 110.673 108.800 0.024 0.000 2.143 94 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.249 94 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.249 94 G C 0.370 175.288 174.900 0.030 0.000 0.981 94 G CA 0.043 45.159 45.100 0.027 0.000 0.665 94 G HN 0.299 nan 8.290 nan 0.000 0.528 95 R N 1.016 121.538 120.500 0.037 0.000 2.997 95 R HA 0.235 4.575 4.340 -0.000 0.000 0.358 95 R C 0.247 176.562 176.300 0.025 0.000 1.191 95 R CA -0.053 56.077 56.100 0.050 0.000 1.113 95 R CB 0.210 30.579 30.300 0.115 0.000 1.433 95 R HN 0.296 nan 8.270 nan 0.000 0.584 96 T N 1.809 116.364 114.554 0.000 0.000 2.923 96 T HA -0.035 4.314 4.350 -0.000 0.000 0.304 96 T C -0.035 174.629 174.700 -0.060 0.000 1.044 96 T CA 0.489 62.581 62.100 -0.013 0.000 1.141 96 T CB 0.523 69.374 68.868 -0.029 0.000 1.023 96 T HN 0.122 nan 8.240 nan 0.000 0.533 97 L N 4.123 125.347 121.223 0.002 0.000 2.381 97 L HA 0.518 4.858 4.340 -0.000 0.000 0.274 97 L C -1.511 175.490 176.870 0.219 0.000 0.988 97 L CA -0.761 54.101 54.840 0.036 0.000 0.824 97 L CB 1.112 43.190 42.059 0.033 0.000 1.263 97 L HN 0.477 nan 8.230 nan 0.000 0.410 98 Y N 3.250 123.612 120.300 0.103 0.000 2.376 98 Y HA 0.638 5.188 4.550 -0.000 0.000 0.325 98 Y C 1.266 177.258 175.900 0.153 0.000 1.199 98 Y CA -1.135 57.023 58.100 0.098 0.000 1.206 98 Y CB 1.826 40.321 38.460 0.058 0.000 1.229 98 Y HN 0.740 nan 8.280 nan 0.000 0.480 99 G N 0.910 109.853 108.800 0.239 0.000 2.131 99 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.201 99 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.201 99 G C -0.119 174.658 174.900 -0.205 0.000 1.000 99 G CA 0.145 45.261 45.100 0.027 0.000 0.680 99 G HN 0.544 nan 8.290 nan 0.000 0.514 100 F N -0.920 119.038 119.950 0.013 0.000 2.897 100 F HA 0.321 4.848 4.527 -0.000 0.000 0.364 100 F C 2.128 177.901 175.800 -0.045 0.000 0.940 100 F CA 0.391 58.382 58.000 -0.015 0.000 1.106 100 F CB 0.116 39.106 39.000 -0.017 0.000 1.034 100 F HN 0.200 nan 8.300 nan 0.000 0.583 101 G N 0.789 109.672 108.800 0.137 0.000 3.295 101 G HA2 0.432 4.392 3.960 -0.000 0.000 0.231 101 G HA3 0.432 4.392 3.960 -0.000 0.000 0.231 101 G C 0.487 175.374 174.900 -0.021 0.000 1.277 101 G CA 0.657 45.768 45.100 0.019 0.000 1.013 101 G HN 0.430 nan 8.290 nan 0.000 0.509 102 G N 0.000 108.792 108.800 -0.013 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925