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 1id3_1_F DATA FIRST_RESID 18 DATA SEQUENCE HRKILRDNIQ GITKPAIRRL ARRGGVKRIS GLIYEEVRAV LKSFLESVIR DATA SEQUENCE DSVTYTEHAK RKTVTSLDVV YALKRQGRTL YGFGG 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 18 H HA 0.000 nan 4.556 nan 0.000 0.296 18 H C 0.000 175.328 175.328 0.000 0.000 0.993 18 H CA 0.000 56.048 56.048 0.000 0.000 1.023 18 H CB 0.000 29.762 29.762 0.000 0.000 1.292 19 R N 2.619 123.240 120.500 0.201 0.000 2.120 19 R HA -0.063 4.277 4.340 0.001 0.000 0.234 19 R C 0.155 176.498 176.300 0.072 0.000 1.123 19 R CA 1.558 57.717 56.100 0.099 0.000 0.975 19 R CB -0.201 30.119 30.300 0.033 0.000 0.866 19 R HN 0.409 nan 8.270 nan 0.000 0.446 20 K N 0.809 121.246 120.400 0.061 0.000 2.319 20 K HA 0.382 4.703 4.320 0.001 0.000 0.237 20 K C -0.678 175.939 176.600 0.029 0.000 1.113 20 K CA -0.168 56.141 56.287 0.037 0.000 1.072 20 K CB 0.166 32.682 32.500 0.028 0.000 1.734 20 K HN 0.003 nan 8.250 nan 0.000 0.429 21 I N 3.229 123.815 120.570 0.027 0.000 2.722 21 I HA 0.449 4.619 4.170 0.001 0.000 0.295 21 I C -0.607 175.517 176.117 0.011 0.000 1.161 21 I CA -1.075 60.233 61.300 0.013 0.000 1.032 21 I CB 1.750 39.752 38.000 0.002 0.000 1.244 21 I HN 0.389 nan 8.210 nan 0.000 0.421 22 L N 3.737 124.963 121.223 0.006 0.000 2.572 22 L HA 0.670 5.010 4.340 0.001 0.000 0.236 22 L C -1.027 175.844 176.870 0.002 0.000 1.190 22 L CA -1.012 53.831 54.840 0.006 0.000 1.206 22 L CB 1.854 43.918 42.059 0.008 0.000 1.619 22 L HN 0.538 nan 8.230 nan 0.000 0.446 23 R N -1.039 119.462 120.500 0.003 0.000 2.733 23 R HA 0.419 4.759 4.340 0.001 0.000 0.272 23 R C -1.992 174.310 176.300 0.004 0.000 1.029 23 R CA -0.989 55.112 56.100 0.002 0.000 0.888 23 R CB 1.125 31.425 30.300 0.001 0.000 1.251 23 R HN 0.281 nan 8.270 nan 0.000 0.464 24 D N -0.049 120.353 120.400 0.004 0.000 2.354 24 D HA 0.215 4.855 4.640 0.001 0.000 0.247 24 D C -0.169 176.135 176.300 0.007 0.000 1.138 24 D CA -0.110 53.894 54.000 0.005 0.000 0.958 24 D CB 0.690 41.493 40.800 0.005 0.000 1.144 24 D HN 0.456 nan 8.370 nan 0.000 0.458 25 N N 0.572 119.278 118.700 0.009 0.000 2.416 25 N HA 0.164 4.904 4.740 0.001 0.000 0.267 25 N C 0.411 175.930 175.510 0.015 0.000 1.294 25 N CA -0.092 52.965 53.050 0.011 0.000 0.891 25 N CB 0.574 39.068 38.487 0.012 0.000 1.238 25 N HN 0.219 nan 8.380 nan 0.000 0.508 26 I N 0.591 121.171 120.570 0.016 0.000 2.830 26 I HA -0.064 4.106 4.170 0.001 0.000 0.263 26 I C 1.339 177.469 176.117 0.022 0.000 1.230 26 I CA 1.231 62.544 61.300 0.021 0.000 1.480 26 I CB 0.185 38.199 38.000 0.023 0.000 1.095 26 I HN 0.177 nan 8.210 nan 0.000 0.455 27 Q N -0.081 119.729 119.800 0.016 0.000 2.444 27 Q HA 0.180 4.520 4.340 0.001 0.000 0.206 27 Q C 1.959 177.966 176.000 0.012 0.000 0.948 27 Q CA 0.717 56.529 55.803 0.014 0.000 0.946 27 Q CB -0.251 28.491 28.738 0.007 0.000 1.027 27 Q HN 0.546 nan 8.270 nan 0.000 0.513 28 G N 0.243 109.052 108.800 0.014 0.000 2.650 28 G HA2 -0.034 3.926 3.960 0.001 0.000 0.214 28 G HA3 -0.034 3.926 3.960 0.001 0.000 0.214 28 G C 0.683 175.593 174.900 0.017 0.000 1.136 28 G CA -0.101 45.007 45.100 0.013 0.000 0.789 28 G HN 0.171 nan 8.290 nan 0.000 0.536 29 I N 3.317 123.901 120.570 0.023 0.000 2.241 29 I HA 0.139 4.309 4.170 0.001 0.000 0.294 29 I C 1.044 177.180 176.117 0.033 0.000 1.145 29 I CA -0.847 60.471 61.300 0.031 0.000 1.261 29 I CB -0.787 37.236 38.000 0.039 0.000 1.475 29 I HN -0.014 nan 8.210 nan 0.000 0.533 30 T N 1.649 116.215 114.554 0.020 0.000 2.932 30 T HA 0.030 4.380 4.350 0.001 0.000 0.312 30 T C 1.318 176.024 174.700 0.010 0.000 1.071 30 T CA -0.224 61.878 62.100 0.002 0.000 1.128 30 T CB 1.373 70.237 68.868 -0.006 0.000 0.984 30 T HN 0.686 nan 8.240 nan 0.000 0.549 31 K N 2.537 122.900 120.400 -0.062 0.000 2.074 31 K HA -0.098 4.222 4.320 0.001 0.000 0.209 31 K C -0.878 175.705 176.600 -0.028 0.000 1.048 31 K CA 1.596 57.785 56.287 -0.163 0.000 0.926 31 K CB -1.119 31.089 32.500 -0.486 0.000 0.713 31 K HN 0.492 nan 8.250 nan 0.000 0.444 32 P HA -0.116 nan 4.420 nan 0.000 0.218 32 P C 0.777 178.104 177.300 0.045 0.000 1.149 32 P CA 1.715 64.820 63.100 0.009 0.000 0.817 32 P CB 0.012 31.707 31.700 -0.008 0.000 0.785 33 A N -0.300 122.547 122.820 0.044 0.000 1.832 33 A HA -0.176 4.145 4.320 0.001 0.000 0.214 33 A C 2.188 179.813 177.584 0.068 0.000 1.200 33 A CA 1.436 53.501 52.037 0.047 0.000 0.610 33 A CB -1.628 17.394 19.000 0.038 0.000 0.842 33 A HN 0.046 nan 8.150 nan 0.000 0.444 34 I N -0.561 120.073 120.570 0.106 0.000 2.145 34 I HA -0.357 3.813 4.170 0.001 0.000 0.244 34 I C 2.761 178.942 176.117 0.108 0.000 1.075 34 I CA 2.091 63.460 61.300 0.116 0.000 1.332 34 I CB -0.455 37.671 38.000 0.210 0.000 1.033 34 I HN 0.450 nan 8.210 nan 0.000 0.410 35 R N 1.153 121.770 120.500 0.196 0.000 2.103 35 R HA -0.214 4.126 4.340 0.001 0.000 0.242 35 R C 2.481 178.822 176.300 0.068 0.000 1.142 35 R CA 1.658 57.852 56.100 0.157 0.000 0.960 35 R CB -0.210 30.198 30.300 0.179 0.000 0.858 35 R HN 0.303 nan 8.270 nan 0.000 0.439 36 R N 0.285 120.819 120.500 0.056 0.000 2.083 36 R HA -0.133 4.207 4.340 0.001 0.000 0.237 36 R C 2.480 178.790 176.300 0.016 0.000 1.137 36 R CA 1.870 57.989 56.100 0.031 0.000 0.951 36 R CB -0.463 29.853 30.300 0.027 0.000 0.851 36 R HN 0.272 nan 8.270 nan 0.000 0.434 37 L N 0.001 121.231 121.223 0.012 0.000 1.956 37 L HA -0.243 4.098 4.340 0.001 0.000 0.216 37 L C 2.657 179.518 176.870 -0.015 0.000 1.073 37 L CA 1.625 56.460 54.840 -0.007 0.000 0.762 37 L CB -0.774 41.274 42.059 -0.017 0.000 0.889 37 L HN 0.276 nan 8.230 nan 0.000 0.433 38 A N -0.724 122.083 122.820 -0.021 0.000 2.084 38 A HA -0.216 4.105 4.320 0.001 0.000 0.221 38 A C 2.367 179.940 177.584 -0.018 0.000 1.161 38 A CA 1.452 53.470 52.037 -0.032 0.000 0.653 38 A CB -0.481 18.488 19.000 -0.051 0.000 0.802 38 A HN 0.291 nan 8.150 nan 0.000 0.457 39 R N -0.579 119.918 120.500 -0.004 0.000 2.062 39 R HA -0.072 4.269 4.340 0.001 0.000 0.229 39 R C 2.325 178.623 176.300 -0.003 0.000 1.128 39 R CA 1.609 57.709 56.100 0.001 0.000 0.960 39 R CB -0.584 29.722 30.300 0.010 0.000 0.855 39 R HN 0.706 nan 8.270 nan 0.000 0.432 40 R N 0.107 120.604 120.500 -0.004 0.000 2.189 40 R HA -0.053 4.288 4.340 0.001 0.000 0.223 40 R C 1.545 177.838 176.300 -0.011 0.000 1.092 40 R CA 1.439 57.535 56.100 -0.006 0.000 0.989 40 R CB -0.253 30.044 30.300 -0.005 0.000 0.876 40 R HN 0.214 nan 8.270 nan 0.000 0.457 41 G N -1.132 107.658 108.800 -0.017 0.000 3.233 41 G HA2 0.209 4.170 3.960 0.001 0.000 0.227 41 G HA3 0.209 4.170 3.960 0.001 0.000 0.227 41 G C 0.747 175.635 174.900 -0.020 0.000 1.175 41 G CA 0.174 45.260 45.100 -0.022 0.000 0.781 41 G HN 0.488 nan 8.290 nan 0.000 0.542 42 G N -0.915 107.877 108.800 -0.014 0.000 2.159 42 G HA2 -0.265 3.696 3.960 0.001 0.000 0.256 42 G HA3 -0.265 3.696 3.960 0.001 0.000 0.256 42 G C 0.339 175.231 174.900 -0.014 0.000 0.977 42 G CA 0.169 45.261 45.100 -0.012 0.000 0.652 42 G HN 0.660 nan 8.290 nan 0.000 0.531 43 V N 0.606 120.510 119.914 -0.018 0.000 2.614 43 V HA 0.406 4.526 4.120 0.001 0.000 0.291 43 V C 1.477 177.564 176.094 -0.011 0.000 1.049 43 V CA 1.212 63.499 62.300 -0.021 0.000 1.038 43 V CB 1.632 33.435 31.823 -0.033 0.000 0.980 43 V HN 0.451 nan 8.190 nan 0.000 0.481 44 K N 3.724 124.118 120.400 -0.009 0.000 2.367 44 K HA 0.255 4.576 4.320 0.001 0.000 0.198 44 K C 0.964 177.566 176.600 0.003 0.000 1.132 44 K CA -0.068 56.218 56.287 -0.001 0.000 0.941 44 K CB 0.498 32.997 32.500 -0.001 0.000 1.052 44 K HN 0.551 nan 8.250 nan 0.000 0.507 45 R N 1.595 122.094 120.500 -0.002 0.000 2.409 45 R HA 0.382 4.723 4.340 0.001 0.000 0.313 45 R C -1.331 174.964 176.300 -0.008 0.000 0.953 45 R CA -0.380 55.722 56.100 0.003 0.000 0.849 45 R CB 1.001 31.302 30.300 0.002 0.000 1.171 45 R HN 0.102 nan 8.270 nan 0.000 0.458 46 I N 2.659 123.231 120.570 0.003 0.000 2.328 46 I HA 0.200 4.371 4.170 0.001 0.000 0.287 46 I C 0.355 176.470 176.117 -0.004 0.000 1.012 46 I CA -0.602 60.676 61.300 -0.036 0.000 1.195 46 I CB 1.769 39.731 38.000 -0.063 0.000 1.350 46 I HN 0.468 nan 8.210 nan 0.000 0.464 47 S N 4.053 119.732 115.700 -0.036 0.000 2.562 47 S HA 0.170 4.641 4.470 0.001 0.000 0.281 47 S C 1.533 176.147 174.600 0.023 0.000 1.333 47 S CA 0.062 58.263 58.200 0.002 0.000 1.052 47 S CB 1.147 64.338 63.200 -0.016 0.000 0.884 47 S HN 0.859 nan 8.310 nan 0.000 0.506 48 G N 3.981 112.852 108.800 0.119 0.000 2.499 48 G HA2 -0.119 3.841 3.960 0.001 0.000 0.221 48 G HA3 -0.119 3.841 3.960 0.001 0.000 0.221 48 G C 1.070 176.088 174.900 0.196 0.000 1.109 48 G CA 0.520 45.764 45.100 0.241 0.000 0.749 48 G HN 0.736 nan 8.290 nan 0.000 0.568 49 L N 0.534 121.797 121.223 0.066 0.000 2.552 49 L HA 0.096 4.436 4.340 0.001 0.000 0.227 49 L C 2.450 179.311 176.870 -0.016 0.000 1.146 49 L CA -0.165 54.699 54.840 0.040 0.000 0.858 49 L CB -0.281 41.787 42.059 0.015 0.000 0.969 49 L HN 0.152 nan 8.230 nan 0.000 0.451 50 I N -0.330 120.162 120.570 -0.130 0.000 2.179 50 I HA -0.304 3.866 4.170 0.001 0.000 0.242 50 I C 2.547 178.509 176.117 -0.259 0.000 1.088 50 I CA 1.821 62.965 61.300 -0.261 0.000 1.357 50 I CB -1.000 36.727 38.000 -0.455 0.000 1.051 50 I HN 0.202 nan 8.210 nan 0.000 0.409 51 Y N 1.377 121.674 120.300 -0.006 0.000 2.014 51 Y HA -0.261 4.290 4.550 0.001 0.000 0.272 51 Y C 2.711 178.608 175.900 -0.004 0.000 1.164 51 Y CA 1.505 59.602 58.100 -0.005 0.000 1.114 51 Y CB -0.838 37.619 38.460 -0.004 0.000 0.961 51 Y HN 0.139 nan 8.280 nan 0.000 0.489 52 E N 0.136 120.429 120.200 0.154 0.000 2.204 52 E HA -0.210 4.140 4.350 0.001 0.000 0.195 52 E C 2.035 178.660 176.600 0.041 0.000 0.990 52 E CA 1.166 57.615 56.400 0.083 0.000 0.821 52 E CB -0.142 29.597 29.700 0.065 0.000 0.750 52 E HN 0.463 nan 8.360 nan 0.000 0.477 53 E N 0.409 120.619 120.200 0.016 0.000 2.028 53 E HA -0.108 4.243 4.350 0.001 0.000 0.191 53 E C 2.113 178.704 176.600 -0.015 0.000 0.988 53 E CA 0.983 57.377 56.400 -0.009 0.000 0.799 53 E CB -0.235 29.444 29.700 -0.035 0.000 0.755 53 E HN 0.003 nan 8.360 nan 0.000 0.447 54 V N 1.435 121.329 119.914 -0.033 0.000 2.332 54 V HA -0.295 3.825 4.120 0.001 0.000 0.248 54 V C 2.475 178.568 176.094 -0.002 0.000 1.055 54 V CA 2.291 64.571 62.300 -0.034 0.000 1.038 54 V CB -0.591 31.202 31.823 -0.051 0.000 0.651 54 V HN 0.258 nan 8.190 nan 0.000 0.450 55 R N 0.182 120.696 120.500 0.024 0.000 2.083 55 R HA -0.163 4.177 4.340 0.001 0.000 0.237 55 R C 2.514 178.831 176.300 0.029 0.000 1.137 55 R CA 1.561 57.681 56.100 0.034 0.000 0.951 55 R CB -0.807 29.521 30.300 0.047 0.000 0.851 55 R HN 0.543 nan 8.270 nan 0.000 0.434 56 A N 0.960 123.795 122.820 0.024 0.000 1.873 56 A HA -0.181 4.139 4.320 0.001 0.000 0.218 56 A C 2.451 180.052 177.584 0.028 0.000 1.193 56 A CA 1.911 53.962 52.037 0.023 0.000 0.629 56 A CB -0.814 18.196 19.000 0.016 0.000 0.826 56 A HN 0.134 nan 8.150 nan 0.000 0.447 57 V N 0.021 119.947 119.914 0.020 0.000 2.223 57 V HA -0.248 3.872 4.120 0.001 0.000 0.244 57 V C 2.514 178.640 176.094 0.054 0.000 1.045 57 V CA 2.062 64.378 62.300 0.028 0.000 1.000 57 V CB -0.979 30.842 31.823 -0.002 0.000 0.635 57 V HN 0.708 nan 8.190 nan 0.000 0.445 58 L N 0.762 122.003 121.223 0.029 0.000 2.085 58 L HA -0.288 4.052 4.340 0.001 0.000 0.218 58 L C 2.314 179.252 176.870 0.113 0.000 1.080 58 L CA 2.716 57.588 54.840 0.052 0.000 0.776 58 L CB -1.009 41.063 42.059 0.022 0.000 0.891 58 L HN 0.367 nan 8.230 nan 0.000 0.437 59 K N -0.276 120.170 120.400 0.077 0.000 1.978 59 K HA -0.222 4.098 4.320 0.001 0.000 0.214 59 K C 2.210 178.858 176.600 0.080 0.000 1.049 59 K CA 2.076 58.405 56.287 0.069 0.000 0.939 59 K CB -0.517 32.009 32.500 0.044 0.000 0.721 59 K HN 0.622 nan 8.250 nan 0.000 0.441 60 S N -0.191 115.554 115.700 0.076 0.000 2.537 60 S HA -0.145 4.325 4.470 0.001 0.000 0.240 60 S C 1.671 176.330 174.600 0.098 0.000 0.981 60 S CA 0.622 58.861 58.200 0.064 0.000 0.948 60 S CB -0.490 62.740 63.200 0.050 0.000 0.759 60 S HN 0.446 nan 8.310 nan 0.000 0.531 61 F N 1.824 121.768 119.950 -0.010 0.000 2.074 61 F HA 0.238 4.766 4.527 0.001 0.000 0.290 61 F C 1.876 177.668 175.800 -0.013 0.000 1.118 61 F CA 1.027 59.020 58.000 -0.012 0.000 1.199 61 F CB -0.522 38.471 39.000 -0.011 0.000 1.012 61 F HN 0.147 nan 8.300 nan 0.000 0.472 62 L N 0.458 121.753 121.223 0.121 0.000 2.013 62 L HA -0.258 4.083 4.340 0.001 0.000 0.212 62 L C 2.452 179.274 176.870 -0.080 0.000 1.073 62 L CA 1.926 56.761 54.840 -0.009 0.000 0.753 62 L CB -0.919 41.187 42.059 0.078 0.000 0.890 62 L HN 0.254 nan 8.230 nan 0.000 0.432 63 E N -0.378 119.802 120.200 -0.033 0.000 2.049 63 E HA -0.242 4.109 4.350 0.001 0.000 0.198 63 E C 2.348 178.893 176.600 -0.091 0.000 1.007 63 E CA 1.731 58.104 56.400 -0.045 0.000 0.809 63 E CB -0.187 29.502 29.700 -0.018 0.000 0.749 63 E HN 0.350 nan 8.360 nan 0.000 0.450 64 S N 0.230 115.857 115.700 -0.121 0.000 2.370 64 S HA -0.130 4.340 4.470 0.001 0.000 0.226 64 S C 2.188 176.661 174.600 -0.212 0.000 1.033 64 S CA 1.030 59.137 58.200 -0.155 0.000 1.011 64 S CB -0.068 63.038 63.200 -0.157 0.000 0.852 64 S HN 0.065 nan 8.310 nan 0.000 0.457 65 V N 2.301 122.023 119.914 -0.321 0.000 2.379 65 V HA -0.110 4.010 4.120 0.001 0.000 0.245 65 V C 2.181 178.173 176.094 -0.170 0.000 1.044 65 V CA 1.045 63.170 62.300 -0.293 0.000 1.036 65 V CB -0.610 30.968 31.823 -0.410 0.000 0.664 65 V HN 0.414 nan 8.190 nan 0.000 0.453 66 I N 0.254 120.743 120.570 -0.136 0.000 2.127 66 I HA -0.263 3.908 4.170 0.001 0.000 0.241 66 I C 2.547 178.615 176.117 -0.082 0.000 1.075 66 I CA 1.853 63.103 61.300 -0.084 0.000 1.334 66 I CB -1.261 36.705 38.000 -0.058 0.000 1.040 66 I HN 0.347 nan 8.210 nan 0.000 0.405 67 R N 1.166 121.612 120.500 -0.089 0.000 2.223 67 R HA -0.277 4.064 4.340 0.001 0.000 0.229 67 R C 2.037 178.265 176.300 -0.120 0.000 1.105 67 R CA 2.789 58.835 56.100 -0.089 0.000 0.880 67 R CB -0.410 29.836 30.300 -0.088 0.000 0.853 67 R HN 0.250 nan 8.270 nan 0.000 0.429 68 D N -0.264 120.043 120.400 -0.155 0.000 2.149 68 D HA -0.194 4.446 4.640 0.001 0.000 0.194 68 D C 2.042 178.177 176.300 -0.275 0.000 1.001 68 D CA 2.022 55.876 54.000 -0.245 0.000 0.849 68 D CB -0.350 40.317 40.800 -0.221 0.000 0.939 68 D HN 0.469 nan 8.370 nan 0.000 0.449 69 S N -0.394 115.235 115.700 -0.118 0.000 2.382 69 S HA -0.139 4.331 4.470 0.001 0.000 0.228 69 S C 2.175 176.794 174.600 0.032 0.000 1.027 69 S CA 1.038 59.245 58.200 0.012 0.000 0.991 69 S CB -0.661 62.540 63.200 0.002 0.000 0.823 69 S HN 0.135 nan 8.310 nan 0.000 0.469 70 V N 2.077 121.978 119.914 -0.021 0.000 2.488 70 V HA -0.106 4.014 4.120 0.001 0.000 0.246 70 V C 2.737 178.839 176.094 0.014 0.000 1.046 70 V CA 2.051 64.356 62.300 0.007 0.000 1.053 70 V CB -1.333 30.484 31.823 -0.010 0.000 0.679 70 V HN 0.592 nan 8.190 nan 0.000 0.458 71 T N -0.767 113.748 114.554 -0.065 0.000 2.848 71 T HA -0.267 4.083 4.350 0.001 0.000 0.269 71 T C 1.555 176.274 174.700 0.033 0.000 1.081 71 T CA 1.922 63.978 62.100 -0.073 0.000 1.125 71 T CB -0.379 68.361 68.868 -0.213 0.000 0.848 71 T HN 0.590 nan 8.240 nan 0.000 0.503 72 Y N 1.142 121.467 120.300 0.042 0.000 2.206 72 Y HA -0.125 4.425 4.550 0.000 0.000 0.292 72 Y C 3.086 179.035 175.900 0.082 0.000 1.123 72 Y CA 0.826 58.965 58.100 0.065 0.000 1.142 72 Y CB -0.257 38.232 38.460 0.048 0.000 1.006 72 Y HN 0.241 nan 8.280 nan 0.000 0.518 73 T N -0.425 114.256 114.554 0.211 0.000 2.708 73 T HA -0.206 4.145 4.350 0.001 0.000 0.266 73 T C 1.425 176.191 174.700 0.111 0.000 1.037 73 T CA 1.583 63.756 62.100 0.121 0.000 1.146 73 T CB -0.461 68.448 68.868 0.068 0.000 0.865 73 T HN 0.370 nan 8.240 nan 0.000 0.435 74 E N 0.311 120.572 120.200 0.102 0.000 2.171 74 E HA -0.229 4.121 4.350 0.001 0.000 0.197 74 E C 2.127 178.781 176.600 0.091 0.000 0.997 74 E CA 1.349 57.794 56.400 0.075 0.000 0.810 74 E CB -0.238 29.497 29.700 0.058 0.000 0.738 74 E HN 0.657 nan 8.360 nan 0.000 0.467 75 H N -0.115 119.001 119.070 0.077 0.000 2.436 75 H HA 0.102 4.658 4.556 0.000 0.000 0.294 75 H C 1.715 177.084 175.328 0.067 0.000 1.048 75 H CA 1.195 57.292 56.048 0.081 0.000 1.353 75 H CB 0.158 30.000 29.762 0.134 0.000 1.414 75 H HN 0.124 nan 8.280 nan 0.000 0.536 76 A N 0.219 123.132 122.820 0.156 0.000 2.235 76 A HA 0.047 4.367 4.320 0.001 0.000 0.208 76 A C 1.079 178.673 177.584 0.017 0.000 1.172 76 A CA 0.745 52.834 52.037 0.087 0.000 0.786 76 A CB -0.242 18.812 19.000 0.091 0.000 0.804 76 A HN 0.584 nan 8.150 nan 0.000 0.479 77 K N -1.816 118.583 120.400 -0.002 0.000 3.472 77 K HA -0.193 4.128 4.320 0.001 0.000 0.315 77 K C 0.275 176.877 176.600 0.003 0.000 1.320 77 K CA 1.245 57.523 56.287 -0.015 0.000 0.962 77 K CB -1.094 31.386 32.500 -0.034 0.000 1.251 77 K HN 0.625 nan 8.250 nan 0.000 0.443 78 R N 0.913 121.424 120.500 0.018 0.000 2.580 78 R HA 0.278 4.618 4.340 0.001 0.000 0.267 78 R C 0.705 177.014 176.300 0.016 0.000 1.125 78 R CA -0.220 55.889 56.100 0.016 0.000 1.188 78 R CB 0.357 30.669 30.300 0.020 0.000 1.155 78 R HN 0.027 nan 8.270 nan 0.000 0.586 79 K N 0.114 120.521 120.400 0.012 0.000 2.734 79 K HA 0.154 4.474 4.320 0.001 0.000 0.200 79 K C -1.358 175.248 176.600 0.009 0.000 1.120 79 K CA 0.103 56.396 56.287 0.010 0.000 1.067 79 K CB 0.921 33.425 32.500 0.006 0.000 0.771 79 K HN 0.519 nan 8.250 nan 0.000 0.481 80 T N 0.165 114.724 114.554 0.010 0.000 3.066 80 T HA 0.178 4.529 4.350 0.001 0.000 0.318 80 T C -0.495 174.207 174.700 0.004 0.000 0.979 80 T CA -0.551 61.552 62.100 0.006 0.000 1.025 80 T CB 1.591 70.461 68.868 0.004 0.000 1.002 80 T HN -0.188 nan 8.240 nan 0.000 0.453 81 V N 5.106 125.022 119.914 0.003 0.000 2.420 81 V HA 0.107 4.228 4.120 0.001 0.000 0.274 81 V C 1.373 177.458 176.094 -0.016 0.000 1.003 81 V CA 0.297 62.596 62.300 -0.001 0.000 1.092 81 V CB -0.753 31.068 31.823 -0.004 0.000 1.002 81 V HN 1.047 nan 8.190 nan 0.000 0.473 82 T N 2.966 117.502 114.554 -0.030 0.000 2.771 82 T HA 0.193 4.543 4.350 0.001 0.000 0.290 82 T C 1.315 175.973 174.700 -0.069 0.000 1.005 82 T CA -0.232 61.840 62.100 -0.047 0.000 0.944 82 T CB 0.837 69.664 68.868 -0.069 0.000 1.147 82 T HN 0.456 nan 8.240 nan 0.000 0.534 83 S N -0.429 115.230 115.700 -0.069 0.000 2.421 83 S HA 0.172 4.643 4.470 0.001 0.000 0.224 83 S C 1.798 176.303 174.600 -0.157 0.000 1.035 83 S CA 0.008 58.159 58.200 -0.082 0.000 0.953 83 S CB -0.394 62.814 63.200 0.013 0.000 0.810 83 S HN 0.483 nan 8.310 nan 0.000 0.497 84 L N 1.610 122.694 121.223 -0.233 0.000 2.700 84 L HA -0.056 4.284 4.340 0.001 0.000 0.240 84 L C 1.255 177.679 176.870 -0.744 0.000 1.162 84 L CA 0.658 55.183 54.840 -0.525 0.000 0.874 84 L CB -0.327 41.366 42.059 -0.610 0.000 1.001 84 L HN 0.227 nan 8.230 nan 0.000 0.447 85 D N -0.985 119.209 120.400 -0.343 0.000 2.290 85 D HA -0.071 4.569 4.640 0.001 0.000 0.224 85 D C 2.173 178.451 176.300 -0.037 0.000 0.967 85 D CA 0.677 54.573 54.000 -0.174 0.000 0.893 85 D CB 0.356 41.119 40.800 -0.063 0.000 1.037 85 D HN -0.057 nan 8.370 nan 0.000 0.477 86 V N 0.254 120.123 119.914 -0.074 0.000 2.343 86 V HA -0.182 3.939 4.120 0.001 0.000 0.247 86 V C 2.515 178.591 176.094 -0.030 0.000 1.051 86 V CA 1.012 63.278 62.300 -0.058 0.000 1.036 86 V CB -0.193 31.557 31.823 -0.122 0.000 0.654 86 V HN 0.062 nan 8.190 nan 0.000 0.451 87 V N -0.834 119.043 119.914 -0.061 0.000 2.233 87 V HA -0.320 3.801 4.120 0.001 0.000 0.247 87 V C 2.124 178.343 176.094 0.207 0.000 1.050 87 V CA 2.424 64.745 62.300 0.036 0.000 1.010 87 V CB -0.716 31.120 31.823 0.021 0.000 0.637 87 V HN 0.578 nan 8.190 nan 0.000 0.444 88 Y N -0.145 120.178 120.300 0.039 0.000 2.256 88 Y HA -0.248 4.302 4.550 0.000 0.000 0.288 88 Y C 2.548 178.577 175.900 0.215 0.000 1.155 88 Y CA 0.540 58.676 58.100 0.060 0.000 1.203 88 Y CB -0.376 37.989 38.460 -0.158 0.000 0.980 88 Y HN 0.322 nan 8.280 nan 0.000 0.530 89 A N 0.592 123.648 122.820 0.392 0.000 1.877 89 A HA -0.151 4.169 4.320 0.001 0.000 0.216 89 A C 2.207 179.849 177.584 0.095 0.000 1.186 89 A CA 1.236 53.407 52.037 0.225 0.000 0.620 89 A CB -0.973 18.087 19.000 0.100 0.000 0.822 89 A HN 0.421 nan 8.150 nan 0.000 0.443 90 L N -0.684 120.583 121.223 0.075 0.000 1.976 90 L HA -0.231 4.109 4.340 0.001 0.000 0.209 90 L C 2.633 179.546 176.870 0.071 0.000 1.071 90 L CA 2.094 56.958 54.840 0.039 0.000 0.746 90 L CB -0.548 41.539 42.059 0.047 0.000 0.890 90 L HN 0.464 nan 8.230 nan 0.000 0.432 91 K N 0.151 120.619 120.400 0.114 0.000 2.032 91 K HA -0.293 4.027 4.320 0.001 0.000 0.218 91 K C 2.348 178.991 176.600 0.071 0.000 1.054 91 K CA 1.763 58.109 56.287 0.098 0.000 0.941 91 K CB -0.209 32.361 32.500 0.116 0.000 0.720 91 K HN 0.067 nan 8.250 nan 0.000 0.449 92 R N 0.515 121.070 120.500 0.092 0.000 2.196 92 R HA -0.238 4.102 4.340 0.001 0.000 0.259 92 R C 1.783 178.100 176.300 0.028 0.000 1.154 92 R CA 2.366 58.505 56.100 0.064 0.000 0.976 92 R CB -0.227 30.119 30.300 0.077 0.000 0.888 92 R HN 0.508 nan 8.270 nan 0.000 0.453 93 Q N -1.686 118.126 119.800 0.020 0.000 2.322 93 Q HA 0.113 4.454 4.340 0.001 0.000 0.203 93 Q C 0.965 176.978 176.000 0.021 0.000 0.923 93 Q CA 0.383 56.189 55.803 0.006 0.000 0.949 93 Q CB 0.914 29.640 28.738 -0.020 0.000 1.039 93 Q HN 0.660 nan 8.270 nan 0.000 0.496 94 G N 1.482 110.299 108.800 0.028 0.000 2.268 94 G HA2 -0.294 3.666 3.960 0.001 0.000 0.240 94 G HA3 -0.294 3.666 3.960 0.001 0.000 0.240 94 G C 0.188 175.107 174.900 0.033 0.000 1.010 94 G CA -0.406 44.710 45.100 0.027 0.000 0.618 94 G HN 0.272 nan 8.290 nan 0.000 0.516 95 R N 1.768 122.297 120.500 0.049 0.000 2.220 95 R HA 0.465 4.805 4.340 0.001 0.000 0.340 95 R C -0.633 175.698 176.300 0.051 0.000 1.076 95 R CA 0.082 56.218 56.100 0.061 0.000 0.920 95 R CB 0.688 31.059 30.300 0.119 0.000 1.062 95 R HN 0.200 nan 8.270 nan 0.000 0.469 96 T N 3.857 118.422 114.554 0.018 0.000 2.829 96 T HA 0.371 4.721 4.350 0.001 0.000 0.282 96 T C -0.569 174.123 174.700 -0.014 0.000 0.990 96 T CA -0.540 61.572 62.100 0.020 0.000 1.028 96 T CB 1.219 70.081 68.868 -0.010 0.000 0.951 96 T HN 0.237 nan 8.240 nan 0.000 0.460 97 L N 3.614 124.891 121.223 0.091 0.000 2.365 97 L HA 0.624 4.964 4.340 0.001 0.000 0.273 97 L C -1.815 175.295 176.870 0.400 0.000 1.000 97 L CA -0.710 54.222 54.840 0.153 0.000 0.819 97 L CB 1.108 43.258 42.059 0.151 0.000 1.284 97 L HN 0.479 nan 8.230 nan 0.000 0.418 98 Y N 3.274 123.677 120.300 0.171 0.000 2.429 98 Y HA 0.666 5.217 4.550 0.001 0.000 0.342 98 Y C 1.038 177.032 175.900 0.157 0.000 1.004 98 Y CA -1.210 56.977 58.100 0.144 0.000 1.075 98 Y CB 2.123 40.632 38.460 0.082 0.000 1.214 98 Y HN 0.718 nan 8.280 nan 0.000 0.455 99 G N 1.466 110.392 108.800 0.210 0.000 2.159 99 G HA2 -0.214 3.746 3.960 0.001 0.000 0.170 99 G HA3 -0.214 3.746 3.960 0.001 0.000 0.170 99 G C -0.291 174.340 174.900 -0.447 0.000 1.007 99 G CA -0.246 44.789 45.100 -0.109 0.000 0.672 99 G HN 0.487 nan 8.290 nan 0.000 0.507 100 F N 0.378 120.361 119.950 0.055 0.000 2.944 100 F HA 0.517 5.044 4.527 0.000 0.000 0.332 100 F C 1.150 176.958 175.800 0.013 0.000 1.215 100 F CA 0.473 58.492 58.000 0.030 0.000 1.079 100 F CB 1.180 40.200 39.000 0.034 0.000 1.272 100 F HN 1.001 nan 8.300 nan 0.000 0.509 101 G N -0.180 108.707 108.800 0.144 0.000 2.384 101 G HA2 0.432 4.392 3.960 0.001 0.000 0.668 101 G HA3 0.432 4.392 3.960 0.001 0.000 0.668 101 G C -0.011 174.954 174.900 0.109 0.000 1.280 101 G CA -0.252 44.903 45.100 0.092 0.000 0.992 101 G HN 1.135 nan 8.290 nan 0.000 0.512 102 G N 0.000 108.868 108.800 0.113 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 102 G CA 0.000 45.199 45.100 0.165 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925