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 1beo_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAcTATQQTA AYKTLVSILS DASFNQcSTD SGYSMLTAKA LPTTAQYKLM DATA SEQUENCE cASTAcNTMI KKIVTLNPPN cDLTVPTSGL VLNVYSYANG FSNKcSSL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 0.001 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 2 A N -0.135 122.685 122.820 0.000 0.000 2.448 2 A HA 0.521 4.863 4.320 0.037 0.000 0.239 2 A C 0.798 178.374 177.584 -0.013 0.000 1.080 2 A CA -0.436 51.600 52.037 -0.002 0.000 0.779 2 A CB -0.519 18.483 19.000 0.004 0.000 1.026 2 A HN 1.062 nan 8.150 nan 0.000 0.499 3 c N 1.442 120.026 118.600 -0.025 0.000 2.644 3 c HA 0.460 5.053 4.570 0.037 0.000 0.417 3 c C 1.610 175.684 174.090 -0.026 0.000 1.304 3 c CA 0.073 56.378 56.329 -0.040 0.000 2.035 3 c CB -0.440 42.023 42.510 -0.080 0.000 2.673 3 c HN 0.973 nan 8.230 nan 0.000 0.602 4 T N 0.503 115.043 114.554 -0.025 0.000 2.813 4 T HA 0.355 4.727 4.350 0.037 0.000 0.297 4 T C 1.170 175.865 174.700 -0.009 0.000 1.036 4 T CA 0.001 62.094 62.100 -0.012 0.000 1.044 4 T CB 0.712 69.573 68.868 -0.012 0.000 0.993 4 T HN 0.828 nan 8.240 nan 0.000 0.535 5 A N 1.405 124.230 122.820 0.008 0.000 1.940 5 A HA -0.069 4.273 4.320 0.037 0.000 0.219 5 A C 2.479 180.074 177.584 0.017 0.000 1.176 5 A CA 2.182 54.234 52.037 0.025 0.000 0.631 5 A CB -1.852 17.167 19.000 0.031 0.000 0.814 5 A HN 0.995 nan 8.150 nan 0.000 0.446 6 T N 0.066 114.623 114.554 0.006 0.000 2.665 6 T HA -0.264 4.109 4.350 0.037 0.000 0.268 6 T C 1.944 176.636 174.700 -0.013 0.000 1.035 6 T CA 1.804 63.904 62.100 0.001 0.000 1.151 6 T CB -0.416 68.450 68.868 -0.004 0.000 0.862 6 T HN 0.660 nan 8.240 nan 0.000 0.438 7 Q N 0.648 120.430 119.800 -0.030 0.000 2.224 7 Q HA -0.061 4.301 4.340 0.037 0.000 0.203 7 Q C 2.612 178.554 176.000 -0.096 0.000 0.970 7 Q CA 0.947 56.719 55.803 -0.053 0.000 0.865 7 Q CB -0.172 28.532 28.738 -0.057 0.000 0.922 7 Q HN 0.648 nan 8.270 nan 0.000 0.445 8 Q N -0.373 119.367 119.800 -0.101 0.000 2.079 8 Q HA -0.117 4.246 4.340 0.037 0.000 0.200 8 Q C 2.091 178.021 176.000 -0.116 0.000 0.974 8 Q CA 1.641 57.312 55.803 -0.219 0.000 0.840 8 Q CB 0.011 28.708 28.738 -0.068 0.000 0.898 8 Q HN 0.318 nan 8.270 nan 0.000 0.430 9 T N 1.058 115.634 114.554 0.037 0.000 2.665 9 T HA -0.260 4.113 4.350 0.037 0.000 0.268 9 T C 1.876 176.604 174.700 0.047 0.000 1.035 9 T CA 1.482 63.636 62.100 0.089 0.000 1.151 9 T CB -0.376 68.527 68.868 0.058 0.000 0.862 9 T HN 0.429 nan 8.240 nan 0.000 0.438 10 A N 1.334 124.152 122.820 -0.002 0.000 1.873 10 A HA 0.213 4.556 4.320 0.037 0.000 0.215 10 A C 2.675 180.244 177.584 -0.025 0.000 1.186 10 A CA 1.821 53.855 52.037 -0.005 0.000 0.616 10 A CB -1.171 17.822 19.000 -0.011 0.000 0.823 10 A HN 0.516 nan 8.150 nan 0.000 0.442 11 A N -1.508 121.250 122.820 -0.102 0.000 1.933 11 A HA -0.073 4.269 4.320 0.037 0.000 0.218 11 A C 2.062 179.577 177.584 -0.116 0.000 1.175 11 A CA 1.600 53.554 52.037 -0.139 0.000 0.628 11 A CB -0.760 18.081 19.000 -0.265 0.000 0.814 11 A HN 0.557 nan 8.150 nan 0.000 0.444 12 Y N -0.170 120.134 120.300 0.006 0.000 2.314 12 Y HA -0.062 4.510 4.550 0.035 0.000 0.293 12 Y C 2.313 178.204 175.900 -0.015 0.000 1.129 12 Y CA 1.175 59.270 58.100 -0.009 0.000 1.201 12 Y CB -0.330 38.123 38.460 -0.011 0.000 0.999 12 Y HN 0.326 nan 8.280 nan 0.000 0.541 13 K N -0.466 120.011 120.400 0.129 0.000 2.062 13 K HA -0.127 4.215 4.320 0.037 0.000 0.205 13 K C 1.950 178.576 176.600 0.044 0.000 1.051 13 K CA 1.637 57.966 56.287 0.070 0.000 0.941 13 K CB -0.087 32.444 32.500 0.052 0.000 0.719 13 K HN 0.189 nan 8.250 nan 0.000 0.440 14 T N 2.137 116.715 114.554 0.039 0.000 2.652 14 T HA -0.166 4.206 4.350 0.037 0.000 0.267 14 T C 1.782 176.499 174.700 0.029 0.000 1.039 14 T CA 1.424 63.544 62.100 0.034 0.000 1.153 14 T CB -0.222 68.668 68.868 0.037 0.000 0.863 14 T HN 0.154 nan 8.240 nan 0.000 0.428 15 L N 0.707 121.953 121.223 0.039 0.000 2.042 15 L HA -0.124 4.238 4.340 0.037 0.000 0.210 15 L C 2.700 179.542 176.870 -0.047 0.000 1.076 15 L CA 1.104 55.951 54.840 0.012 0.000 0.749 15 L CB -0.765 41.334 42.059 0.066 0.000 0.893 15 L HN 0.169 nan 8.230 nan 0.000 0.432 16 V N -0.784 119.122 119.914 -0.014 0.000 2.343 16 V HA -0.281 3.861 4.120 0.037 0.000 0.247 16 V C 2.557 178.616 176.094 -0.059 0.000 1.051 16 V CA 2.048 64.319 62.300 -0.049 0.000 1.036 16 V CB -0.313 31.500 31.823 -0.018 0.000 0.654 16 V HN 0.403 nan 8.190 nan 0.000 0.451 17 S N -0.296 115.387 115.700 -0.028 0.000 2.355 17 S HA -0.128 4.364 4.470 0.037 0.000 0.222 17 S C 1.886 176.467 174.600 -0.032 0.000 1.031 17 S CA 1.469 59.657 58.200 -0.021 0.000 0.993 17 S CB -0.320 62.881 63.200 0.002 0.000 0.859 17 S HN 0.442 nan 8.310 nan 0.000 0.453 18 I N 1.878 122.427 120.570 -0.035 0.000 2.439 18 I HA 0.018 4.210 4.170 0.037 0.000 0.251 18 I C 1.614 177.643 176.117 -0.146 0.000 1.139 18 I CA 0.837 62.129 61.300 -0.013 0.000 1.438 18 I CB -0.395 37.644 38.000 0.065 0.000 1.085 18 I HN 0.222 nan 8.210 nan 0.000 0.427 19 L N -0.475 120.538 121.223 -0.349 0.000 2.456 19 L HA -0.095 4.267 4.340 0.037 0.000 0.224 19 L C 1.385 178.075 176.870 -0.300 0.000 1.148 19 L CA 0.750 55.204 54.840 -0.644 0.000 0.825 19 L CB -0.568 41.182 42.059 -0.514 0.000 0.937 19 L HN 0.174 nan 8.230 nan 0.000 0.450 20 S N -2.401 113.217 115.700 -0.136 0.000 2.593 20 S HA 0.109 4.601 4.470 0.037 0.000 0.236 20 S C 0.040 174.642 174.600 0.004 0.000 0.991 20 S CA -0.541 57.627 58.200 -0.052 0.000 0.963 20 S CB 0.207 63.379 63.200 -0.046 0.000 0.865 20 S HN 0.273 nan 8.310 nan 0.000 0.488 21 D N 1.124 121.548 120.400 0.039 0.000 2.283 21 D HA 0.617 5.280 4.640 0.037 0.000 0.248 21 D C 1.151 177.512 176.300 0.102 0.000 1.072 21 D CA -0.043 53.997 54.000 0.068 0.000 0.929 21 D CB 1.067 41.912 40.800 0.075 0.000 1.182 21 D HN 0.026 nan 8.370 nan 0.000 0.433 22 A N 1.713 124.574 122.820 0.069 0.000 1.978 22 A HA -0.152 4.190 4.320 0.037 0.000 0.220 22 A C 2.032 179.658 177.584 0.070 0.000 1.170 22 A CA 2.040 54.115 52.037 0.063 0.000 0.636 22 A CB -0.820 18.203 19.000 0.038 0.000 0.810 22 A HN 0.580 nan 8.150 nan 0.000 0.448 23 S N -1.577 114.165 115.700 0.070 0.000 2.436 23 S HA -0.079 4.413 4.470 0.037 0.000 0.228 23 S C 1.749 176.371 174.600 0.036 0.000 1.014 23 S CA 0.947 59.171 58.200 0.039 0.000 0.950 23 S CB -0.685 62.530 63.200 0.025 0.000 0.784 23 S HN 0.489 nan 8.310 nan 0.000 0.504 24 F N 3.669 123.616 119.950 -0.006 0.000 2.069 24 F HA -0.104 4.460 4.527 0.061 0.000 0.298 24 F C 2.180 177.979 175.800 -0.002 0.000 1.113 24 F CA 1.978 59.977 58.000 -0.001 0.000 1.214 24 F CB -0.507 38.493 39.000 -0.001 0.000 0.978 24 F HN 0.194 nan 8.300 nan 0.000 0.474 25 N N -0.060 118.705 118.700 0.108 0.000 2.300 25 N HA -0.151 4.611 4.740 0.037 0.000 0.179 25 N C 1.743 177.222 175.510 -0.053 0.000 1.016 25 N CA 0.982 54.051 53.050 0.033 0.000 0.876 25 N CB -0.368 38.201 38.487 0.137 0.000 0.979 25 N HN 0.382 nan 8.380 nan 0.000 0.432 26 Q N 0.859 120.638 119.800 -0.034 0.000 2.230 26 Q HA -0.010 4.352 4.340 0.037 0.000 0.202 26 Q C 2.193 178.150 176.000 -0.071 0.000 0.963 26 Q CA 0.891 56.671 55.803 -0.038 0.000 0.866 26 Q CB -0.604 28.125 28.738 -0.015 0.000 0.931 26 Q HN 0.340 nan 8.270 nan 0.000 0.452 27 c N -0.603 117.923 118.600 -0.124 0.000 2.446 27 c HA -0.021 4.571 4.570 0.037 0.000 0.277 27 c C 2.541 176.549 174.090 -0.137 0.000 1.275 27 c CA 1.265 57.517 56.329 -0.129 0.000 1.727 27 c CB -1.036 41.369 42.510 -0.175 0.000 2.010 27 c HN 0.608 nan 8.230 nan 0.000 0.486 28 S N 0.305 115.867 115.700 -0.230 0.000 2.399 28 S HA -0.145 4.347 4.470 0.037 0.000 0.231 28 S C 1.777 176.323 174.600 -0.090 0.000 1.022 28 S CA 2.014 60.103 58.200 -0.186 0.000 0.983 28 S CB -0.537 62.514 63.200 -0.248 0.000 0.803 28 S HN 0.791 nan 8.310 nan 0.000 0.480 29 T N 2.044 116.554 114.554 -0.073 0.000 2.851 29 T HA -0.032 4.341 4.350 0.037 0.000 0.262 29 T C 1.310 175.996 174.700 -0.023 0.000 1.043 29 T CA 1.029 63.107 62.100 -0.038 0.000 1.140 29 T CB -0.332 68.519 68.868 -0.029 0.000 0.872 29 T HN 0.295 nan 8.240 nan 0.000 0.446 30 D N 1.267 121.653 120.400 -0.023 0.000 2.224 30 D HA -0.031 4.632 4.640 0.037 0.000 0.205 30 D C 2.326 178.629 176.300 0.005 0.000 0.965 30 D CA 1.314 55.310 54.000 -0.006 0.000 0.852 30 D CB -0.082 40.716 40.800 -0.003 0.000 0.947 30 D HN 0.541 nan 8.370 nan 0.000 0.494 31 S N -2.004 113.699 115.700 0.005 0.000 2.575 31 S HA 0.341 4.833 4.470 0.037 0.000 0.230 31 S C 1.799 176.424 174.600 0.040 0.000 1.062 31 S CA 0.748 58.966 58.200 0.030 0.000 0.913 31 S CB 1.161 64.390 63.200 0.049 0.000 0.837 31 S HN 0.231 nan 8.310 nan 0.000 0.487 32 G N 0.516 109.327 108.800 0.018 0.000 2.199 32 G HA2 -0.310 3.672 3.960 0.037 0.000 0.254 32 G HA3 -0.310 3.672 3.960 0.037 0.000 0.254 32 G C -0.145 174.770 174.900 0.025 0.000 0.982 32 G CA 0.403 45.511 45.100 0.014 0.000 0.632 32 G HN 0.731 nan 8.290 nan 0.000 0.529 33 Y N 1.936 122.189 120.300 -0.077 0.000 2.367 33 Y HA 0.624 5.163 4.550 -0.018 0.000 0.342 33 Y C 0.206 176.034 175.900 -0.121 0.000 0.979 33 Y CA -0.538 57.512 58.100 -0.083 0.000 1.161 33 Y CB 1.563 39.972 38.460 -0.086 0.000 1.155 33 Y HN 0.279 nan 8.280 nan 0.000 0.503 34 S N 7.572 122.873 115.700 -0.665 0.000 2.498 34 S HA 0.245 4.738 4.470 0.037 0.000 0.317 34 S C 0.820 175.050 174.600 -0.616 0.000 1.090 34 S CA -0.894 57.004 58.200 -0.504 0.000 1.089 34 S CB 0.422 63.473 63.200 -0.249 0.000 0.997 34 S HN 0.921 nan 8.310 nan 0.000 0.470 35 M N 3.793 123.200 119.600 -0.321 0.000 2.632 35 M HA 0.099 4.601 4.480 0.037 0.000 0.256 35 M C 0.412 176.667 176.300 -0.076 0.000 1.080 35 M CA 1.132 56.306 55.300 -0.210 0.000 1.084 35 M CB -0.361 32.243 32.600 0.008 0.000 1.439 35 M HN 0.537 nan 8.290 nan 0.000 0.509 36 L N 1.184 122.424 121.223 0.027 0.000 2.307 36 L HA 0.073 4.435 4.340 0.037 0.000 0.211 36 L C 2.217 179.070 176.870 -0.029 0.000 1.099 36 L CA 1.603 56.463 54.840 0.033 0.000 0.816 36 L CB -0.215 41.904 42.059 0.100 0.000 0.952 36 L HN 0.519 nan 8.230 nan 0.000 0.455 37 T N -3.628 110.878 114.554 -0.080 0.000 2.990 37 T HA 0.391 4.763 4.350 0.037 0.000 0.250 37 T C 0.904 175.537 174.700 -0.111 0.000 1.041 37 T CA 0.269 62.320 62.100 -0.081 0.000 1.010 37 T CB -0.102 68.723 68.868 -0.071 0.000 1.003 37 T HN 0.153 nan 8.240 nan 0.000 0.499 38 A N 2.123 124.819 122.820 -0.206 0.000 2.462 38 A HA 0.363 4.705 4.320 0.037 0.000 0.243 38 A C 1.099 178.657 177.584 -0.043 0.000 1.076 38 A CA -0.378 51.559 52.037 -0.167 0.000 0.773 38 A CB 0.334 19.133 19.000 -0.336 0.000 1.010 38 A HN 0.270 nan 8.150 nan 0.000 0.493 39 K N 0.663 121.066 120.400 0.006 0.000 2.404 39 K HA 0.365 4.708 4.320 0.037 0.000 0.194 39 K C 0.239 176.871 176.600 0.053 0.000 1.023 39 K CA 0.889 57.191 56.287 0.024 0.000 1.094 39 K CB 0.162 32.675 32.500 0.021 0.000 0.841 39 K HN 0.773 nan 8.250 nan 0.000 0.523 40 A N 0.659 123.536 122.820 0.094 0.000 2.610 40 A HA 0.552 4.894 4.320 0.037 0.000 0.291 40 A C -0.898 176.803 177.584 0.195 0.000 1.086 40 A CA -0.804 51.301 52.037 0.114 0.000 0.677 40 A CB 0.703 19.762 19.000 0.098 0.000 1.278 40 A HN 0.087 nan 8.150 nan 0.000 0.414 41 L N 0.893 122.190 121.223 0.124 0.000 2.476 41 L HA 0.344 4.706 4.340 0.037 0.000 0.255 41 L C -1.954 174.847 176.870 -0.114 0.000 1.218 41 L CA -1.544 53.331 54.840 0.058 0.000 0.819 41 L CB 0.201 42.315 42.059 0.092 0.000 1.119 41 L HN 0.427 nan 8.230 nan 0.000 0.485 42 P HA 0.074 nan 4.420 nan 0.000 0.268 42 P C -0.498 176.686 177.300 -0.194 0.000 1.205 42 P CA -0.387 62.276 63.100 -0.730 0.000 0.771 42 P CB 0.454 31.296 31.700 -1.430 0.000 0.858 43 T N -0.886 113.619 114.554 -0.083 0.000 2.698 43 T HA 0.088 4.461 4.350 0.037 0.000 0.295 43 T C 1.288 176.063 174.700 0.126 0.000 1.007 43 T CA 0.001 62.128 62.100 0.046 0.000 0.980 43 T CB -0.435 68.455 68.868 0.036 0.000 1.036 43 T HN 0.262 nan 8.240 nan 0.000 0.526 44 T N 0.712 115.342 114.554 0.127 0.000 2.821 44 T HA 0.048 4.420 4.350 0.037 0.000 0.267 44 T C 2.388 177.143 174.700 0.092 0.000 1.046 44 T CA 1.078 63.257 62.100 0.132 0.000 1.139 44 T CB -0.813 68.089 68.868 0.057 0.000 0.871 44 T HN 0.752 nan 8.240 nan 0.000 0.454 45 A N 1.414 124.266 122.820 0.053 0.000 1.933 45 A HA -0.142 4.200 4.320 0.037 0.000 0.218 45 A C 2.279 179.881 177.584 0.029 0.000 1.175 45 A CA 1.313 53.372 52.037 0.036 0.000 0.628 45 A CB -0.538 18.479 19.000 0.027 0.000 0.814 45 A HN 0.521 nan 8.150 nan 0.000 0.444 46 Q N -1.886 117.916 119.800 0.003 0.000 2.119 46 Q HA -0.158 4.205 4.340 0.037 0.000 0.201 46 Q C 1.848 177.798 176.000 -0.084 0.000 0.972 46 Q CA 1.525 57.296 55.803 -0.053 0.000 0.847 46 Q CB -0.271 28.387 28.738 -0.134 0.000 0.903 46 Q HN 0.803 nan 8.270 nan 0.000 0.433 47 Y N 0.949 121.221 120.300 -0.048 0.000 2.224 47 Y HA -0.194 4.393 4.550 0.062 0.000 0.289 47 Y C 2.192 178.057 175.900 -0.059 0.000 1.146 47 Y CA 1.194 59.257 58.100 -0.062 0.000 1.182 47 Y CB 0.087 38.477 38.460 -0.117 0.000 0.983 47 Y HN -0.062 nan 8.280 nan 0.000 0.524 48 K N -0.013 120.449 120.400 0.103 0.000 2.097 48 K HA -0.130 4.213 4.320 0.037 0.000 0.206 48 K C 1.900 178.528 176.600 0.046 0.000 1.049 48 K CA 1.151 57.467 56.287 0.048 0.000 0.933 48 K CB -0.427 32.090 32.500 0.029 0.000 0.717 48 K HN 0.261 nan 8.250 nan 0.000 0.442 49 L N -0.461 120.790 121.223 0.047 0.000 2.109 49 L HA -0.080 4.282 4.340 0.037 0.000 0.207 49 L C 2.292 179.204 176.870 0.070 0.000 1.086 49 L CA 0.980 55.847 54.840 0.045 0.000 0.760 49 L CB -0.277 41.802 42.059 0.034 0.000 0.910 49 L HN 0.202 nan 8.230 nan 0.000 0.437 50 M N -1.167 118.492 119.600 0.099 0.000 2.132 50 M HA -0.203 4.300 4.480 0.037 0.000 0.263 50 M C 2.474 178.952 176.300 0.297 0.000 1.065 50 M CA 1.432 56.841 55.300 0.182 0.000 1.122 50 M CB -0.504 32.239 32.600 0.238 0.000 1.365 50 M HN 0.354 nan 8.290 nan 0.000 0.411 51 c N 0.249 118.989 118.600 0.233 0.000 2.422 51 c HA -0.073 4.519 4.570 0.037 0.000 0.279 51 c C 2.722 176.882 174.090 0.117 0.000 1.305 51 c CA 1.085 57.502 56.329 0.147 0.000 1.757 51 c CB -1.360 41.115 42.510 -0.059 0.000 1.962 51 c HN 0.620 nan 8.230 nan 0.000 0.499 52 A N -0.470 122.400 122.820 0.083 0.000 2.275 52 A HA 0.213 4.555 4.320 0.037 0.000 0.212 52 A C 1.138 178.755 177.584 0.054 0.000 1.201 52 A CA 0.560 52.629 52.037 0.053 0.000 0.843 52 A CB -0.157 18.863 19.000 0.033 0.000 0.873 52 A HN 0.468 nan 8.150 nan 0.000 0.492 53 S N -0.714 115.029 115.700 0.072 0.000 2.457 53 S HA 0.327 4.820 4.470 0.037 0.000 0.289 53 S C 1.154 175.779 174.600 0.042 0.000 1.163 53 S CA 0.116 58.344 58.200 0.046 0.000 1.078 53 S CB 0.818 64.040 63.200 0.037 0.000 0.987 53 S HN 0.320 nan 8.310 nan 0.000 0.482 54 T N 4.880 119.449 114.554 0.026 0.000 2.720 54 T HA -0.090 4.282 4.350 0.037 0.000 0.268 54 T C 2.124 176.827 174.700 0.004 0.000 1.037 54 T CA 1.675 63.787 62.100 0.019 0.000 1.144 54 T CB -0.567 68.309 68.868 0.013 0.000 0.864 54 T HN 0.813 nan 8.240 nan 0.000 0.444 55 A N 0.591 123.409 122.820 -0.004 0.000 1.902 55 A HA -0.128 4.214 4.320 0.037 0.000 0.217 55 A C 2.694 180.250 177.584 -0.047 0.000 1.181 55 A CA 1.528 53.553 52.037 -0.020 0.000 0.623 55 A CB -1.284 17.702 19.000 -0.023 0.000 0.818 55 A HN 0.638 nan 8.150 nan 0.000 0.443 56 c N -0.391 118.178 118.600 -0.051 0.000 2.440 56 c HA -0.064 4.529 4.570 0.037 0.000 0.278 56 c C 2.684 176.645 174.090 -0.215 0.000 1.295 56 c CA 0.850 57.108 56.329 -0.118 0.000 1.738 56 c CB -1.503 40.974 42.510 -0.055 0.000 1.987 56 c HN 0.627 nan 8.230 nan 0.000 0.492 57 N N 0.818 119.462 118.700 -0.093 0.000 2.058 57 N HA -0.129 4.633 4.740 0.037 0.000 0.191 57 N C 1.735 177.188 175.510 -0.095 0.000 1.037 57 N CA 1.928 54.935 53.050 -0.073 0.000 0.848 57 N CB -0.602 37.911 38.487 0.045 0.000 1.021 57 N HN 0.462 nan 8.380 nan 0.000 0.422 58 T N 2.335 116.857 114.554 -0.053 0.000 2.653 58 T HA -0.206 4.167 4.350 0.037 0.000 0.268 58 T C 1.924 176.590 174.700 -0.057 0.000 1.035 58 T CA 1.367 63.443 62.100 -0.040 0.000 1.154 58 T CB -0.242 68.616 68.868 -0.018 0.000 0.862 58 T HN 0.290 nan 8.240 nan 0.000 0.441 59 M N 0.291 119.846 119.600 -0.075 0.000 2.117 59 M HA -0.088 4.414 4.480 0.037 0.000 0.262 59 M C 1.907 178.150 176.300 -0.095 0.000 1.065 59 M CA 1.670 56.941 55.300 -0.048 0.000 1.114 59 M CB -0.213 32.363 32.600 -0.040 0.000 1.361 59 M HN 0.144 nan 8.290 nan 0.000 0.408 60 I N 0.673 121.099 120.570 -0.241 0.000 2.252 60 I HA -0.253 3.940 4.170 0.037 0.000 0.245 60 I C 2.160 178.175 176.117 -0.170 0.000 1.102 60 I CA 1.426 62.534 61.300 -0.320 0.000 1.385 60 I CB -1.106 36.423 38.000 -0.785 0.000 1.064 60 I HN 0.358 nan 8.210 nan 0.000 0.414 61 K N 0.781 121.108 120.400 -0.121 0.000 2.063 61 K HA -0.213 4.130 4.320 0.037 0.000 0.208 61 K C 2.125 178.703 176.600 -0.037 0.000 1.048 61 K CA 1.447 57.699 56.287 -0.058 0.000 0.928 61 K CB -0.093 32.387 32.500 -0.034 0.000 0.713 61 K HN 0.196 nan 8.250 nan 0.000 0.442 62 K N 0.781 121.163 120.400 -0.029 0.000 2.057 62 K HA -0.096 4.246 4.320 0.037 0.000 0.207 62 K C 2.012 178.614 176.600 0.004 0.000 1.049 62 K CA 1.280 57.565 56.287 -0.004 0.000 0.931 62 K CB -0.072 32.434 32.500 0.010 0.000 0.714 62 K HN 0.095 nan 8.250 nan 0.000 0.440 63 I N 0.231 120.802 120.570 0.002 0.000 2.226 63 I HA -0.278 3.914 4.170 0.037 0.000 0.245 63 I C 2.083 178.203 176.117 0.005 0.000 1.100 63 I CA 0.909 62.222 61.300 0.022 0.000 1.374 63 I CB -0.281 37.746 38.000 0.046 0.000 1.057 63 I HN -0.040 nan 8.210 nan 0.000 0.413 64 V N 1.099 120.995 119.914 -0.030 0.000 2.255 64 V HA -0.315 3.827 4.120 0.037 0.000 0.247 64 V C 2.783 178.874 176.094 -0.006 0.000 1.051 64 V CA 2.687 64.960 62.300 -0.045 0.000 1.018 64 V CB -1.198 30.585 31.823 -0.067 0.000 0.641 64 V HN 0.660 nan 8.190 nan 0.000 0.445 65 T N -1.618 112.936 114.554 0.000 0.000 2.915 65 T HA -0.108 4.265 4.350 0.037 0.000 0.269 65 T C 1.785 176.499 174.700 0.024 0.000 1.071 65 T CA 1.281 63.389 62.100 0.013 0.000 1.132 65 T CB -0.469 68.405 68.868 0.009 0.000 0.878 65 T HN 0.385 nan 8.240 nan 0.000 0.479 66 L N 0.472 121.711 121.223 0.026 0.000 2.275 66 L HA 0.065 4.427 4.340 0.037 0.000 0.215 66 L C 0.874 177.774 176.870 0.048 0.000 1.119 66 L CA 0.434 55.294 54.840 0.034 0.000 0.790 66 L CB -0.787 41.293 42.059 0.035 0.000 0.919 66 L HN 0.348 nan 8.230 nan 0.000 0.443 67 N N -0.355 118.383 118.700 0.062 0.000 2.699 67 N HA -0.088 4.674 4.740 0.037 0.000 0.257 67 N C -2.258 173.326 175.510 0.122 0.000 1.077 67 N CA 0.128 53.240 53.050 0.103 0.000 0.702 67 N CB -0.558 37.980 38.487 0.085 0.000 0.886 67 N HN 0.194 nan 8.380 nan 0.000 0.549 68 P HA 0.236 nan 4.420 nan 0.000 0.272 68 P C -2.423 174.969 177.300 0.153 0.000 1.223 68 P CA -0.752 62.422 63.100 0.123 0.000 0.784 68 P CB -0.033 31.742 31.700 0.125 0.000 0.923 69 P HA 0.020 nan 4.420 nan 0.000 0.269 69 P C -0.101 177.205 177.300 0.011 0.000 1.215 69 P CA -0.037 63.066 63.100 0.004 0.000 0.780 69 P CB 0.229 31.910 31.700 -0.032 0.000 0.898 70 N N 1.558 120.180 118.700 -0.130 0.000 2.968 70 N HA 0.203 4.966 4.740 0.037 0.000 0.271 70 N C -0.849 174.620 175.510 -0.067 0.000 1.174 70 N CA -0.280 52.668 53.050 -0.170 0.000 1.096 70 N CB -1.192 36.988 38.487 -0.511 0.000 1.403 70 N HN 0.461 nan 8.380 nan 0.000 0.522 71 c N -0.369 118.229 118.600 -0.004 0.000 3.306 71 c HA 0.496 5.088 4.570 0.037 0.000 0.335 71 c C -1.041 173.053 174.090 0.007 0.000 1.382 71 c CA -1.241 55.082 56.329 -0.009 0.000 1.254 71 c CB 0.975 43.466 42.510 -0.032 0.000 1.555 71 c HN 0.353 nan 8.230 nan 0.000 0.463 72 D N 1.758 122.161 120.400 0.004 0.000 2.339 72 D HA 0.458 5.121 4.640 0.037 0.000 0.241 72 D C -0.547 175.748 176.300 -0.009 0.000 1.183 72 D CA 0.347 54.353 54.000 0.011 0.000 0.859 72 D CB 1.548 42.358 40.800 0.017 0.000 1.067 72 D HN 0.587 nan 8.370 nan 0.000 0.484 73 L N 2.464 123.677 121.223 -0.017 0.000 2.295 73 L HA 0.290 4.653 4.340 0.037 0.000 0.285 73 L C -0.099 176.772 176.870 0.003 0.000 1.035 73 L CA -0.174 54.637 54.840 -0.049 0.000 0.806 73 L CB 1.630 43.629 42.059 -0.101 0.000 1.214 73 L HN 0.112 nan 8.230 nan 0.000 0.426 74 T N 4.580 119.156 114.554 0.036 0.000 2.728 74 T HA 0.321 4.694 4.350 0.037 0.000 0.296 74 T C -0.102 174.671 174.700 0.122 0.000 0.940 74 T CA -0.377 61.764 62.100 0.068 0.000 1.013 74 T CB 0.618 69.528 68.868 0.070 0.000 0.912 74 T HN 0.381 nan 8.240 nan 0.000 0.484 75 V N 8.095 128.063 119.914 0.090 0.000 2.479 75 V HA 0.069 4.212 4.120 0.037 0.000 0.281 75 V C -1.146 174.996 176.094 0.079 0.000 1.031 75 V CA -1.325 61.040 62.300 0.108 0.000 1.038 75 V CB 0.796 32.649 31.823 0.050 0.000 0.981 75 V HN 0.704 nan 8.190 nan 0.000 0.478 76 P HA -0.196 nan 4.420 nan 0.000 0.216 76 P C 1.756 179.049 177.300 -0.012 0.000 1.154 76 P CA 2.055 65.152 63.100 -0.004 0.000 0.865 76 P CB -0.061 31.585 31.700 -0.089 0.000 0.789 77 T N -2.162 112.385 114.554 -0.012 0.000 2.668 77 T HA -0.130 4.243 4.350 0.037 0.000 0.262 77 T C 1.991 176.685 174.700 -0.010 0.000 1.045 77 T CA 1.992 64.082 62.100 -0.017 0.000 1.152 77 T CB -1.387 67.468 68.868 -0.021 0.000 0.864 77 T HN 0.220 nan 8.240 nan 0.000 0.419 78 S N 0.519 116.216 115.700 -0.005 0.000 2.478 78 S HA 0.428 4.921 4.470 0.037 0.000 0.222 78 S C 2.095 176.698 174.600 0.004 0.000 1.008 78 S CA 0.506 58.702 58.200 -0.006 0.000 0.928 78 S CB -0.464 62.727 63.200 -0.016 0.000 0.781 78 S HN 1.265 nan 8.310 nan 0.000 0.518 79 G N 0.816 109.624 108.800 0.013 0.000 2.179 79 G HA2 -0.255 3.727 3.960 0.037 0.000 0.260 79 G HA3 -0.255 3.727 3.960 0.037 0.000 0.260 79 G C -0.051 174.863 174.900 0.023 0.000 0.977 79 G CA 0.212 45.324 45.100 0.020 0.000 0.641 79 G HN 0.670 nan 8.290 nan 0.000 0.533 80 L N 1.594 122.829 121.223 0.020 0.000 2.499 80 L HA 0.510 4.872 4.340 0.037 0.000 0.273 80 L C 0.614 177.499 176.870 0.025 0.000 1.195 80 L CA -0.021 54.832 54.840 0.022 0.000 0.882 80 L CB 1.080 43.147 42.059 0.014 0.000 1.133 80 L HN 0.119 nan 8.230 nan 0.000 0.483 81 V N 7.000 126.931 119.914 0.027 0.000 2.383 81 V HA 0.427 4.569 4.120 0.037 0.000 0.275 81 V C -0.239 175.870 176.094 0.026 0.000 1.036 81 V CA -0.475 61.841 62.300 0.027 0.000 0.889 81 V CB 1.147 32.987 31.823 0.028 0.000 0.985 81 V HN 0.672 nan 8.190 nan 0.000 0.459 82 L N 5.333 126.568 121.223 0.019 0.000 2.476 82 L HA 0.541 4.904 4.340 0.037 0.000 0.269 82 L C -0.606 176.286 176.870 0.037 0.000 0.965 82 L CA -0.204 54.643 54.840 0.012 0.000 0.845 82 L CB 1.935 43.973 42.059 -0.035 0.000 1.259 82 L HN 0.581 nan 8.230 nan 0.000 0.403 83 N N 4.207 122.955 118.700 0.079 0.000 2.415 83 N HA 0.160 4.922 4.740 0.037 0.000 0.246 83 N C 0.665 176.279 175.510 0.173 0.000 1.078 83 N CA -0.066 53.052 53.050 0.113 0.000 0.942 83 N CB 1.564 40.130 38.487 0.131 0.000 1.140 83 N HN 0.584 nan 8.380 nan 0.000 0.501 84 V N 4.464 124.470 119.914 0.154 0.000 2.667 84 V HA -0.181 3.961 4.120 0.037 0.000 0.252 84 V C 1.732 177.962 176.094 0.227 0.000 1.065 84 V CA 1.099 63.519 62.300 0.200 0.000 1.083 84 V CB -1.095 30.806 31.823 0.131 0.000 0.692 84 V HN 0.677 nan 8.190 nan 0.000 0.468 85 Y N 2.385 122.744 120.300 0.098 0.000 2.133 85 Y HA -0.261 4.312 4.550 0.039 0.000 0.287 85 Y C 2.828 178.788 175.900 0.100 0.000 1.134 85 Y CA 2.019 60.167 58.100 0.081 0.000 1.133 85 Y CB -0.240 38.249 38.460 0.048 0.000 0.987 85 Y HN 0.356 nan 8.280 nan 0.000 0.502 86 S N -1.032 114.820 115.700 0.255 0.000 2.436 86 S HA -0.212 4.280 4.470 0.037 0.000 0.228 86 S C 1.900 176.593 174.600 0.155 0.000 1.014 86 S CA 0.843 59.141 58.200 0.163 0.000 0.950 86 S CB -1.235 62.094 63.200 0.215 0.000 0.784 86 S HN 0.647 nan 8.310 nan 0.000 0.504 87 Y N 2.758 123.111 120.300 0.089 0.000 2.145 87 Y HA 0.076 4.641 4.550 0.024 0.000 0.286 87 Y C 2.570 178.542 175.900 0.120 0.000 1.145 87 Y CA 1.045 59.221 58.100 0.127 0.000 1.148 87 Y CB -0.943 37.596 38.460 0.131 0.000 0.981 87 Y HN 0.318 nan 8.280 nan 0.000 0.507 88 A N 0.346 123.167 122.820 0.002 0.000 1.874 88 A HA -0.131 4.211 4.320 0.037 0.000 0.214 88 A C 2.105 179.614 177.584 -0.126 0.000 1.189 88 A CA 1.532 53.485 52.037 -0.141 0.000 0.615 88 A CB -0.708 18.254 19.000 -0.063 0.000 0.830 88 A HN 0.590 nan 8.150 nan 0.000 0.443 89 N N 0.065 118.642 118.700 -0.204 0.000 2.216 89 N HA -0.097 4.666 4.740 0.037 0.000 0.183 89 N C 1.701 177.154 175.510 -0.095 0.000 1.017 89 N CA 1.244 54.163 53.050 -0.219 0.000 0.861 89 N CB -0.332 37.879 38.487 -0.460 0.000 0.986 89 N HN 0.474 nan 8.380 nan 0.000 0.428 90 G N -0.339 108.428 108.800 -0.056 0.000 2.848 90 G HA2 -0.142 3.840 3.960 0.037 0.000 0.208 90 G HA3 -0.142 3.840 3.960 0.037 0.000 0.208 90 G C 1.155 176.023 174.900 -0.053 0.000 1.152 90 G CA -0.317 44.759 45.100 -0.040 0.000 0.789 90 G HN 0.196 nan 8.290 nan 0.000 0.531 91 F N 2.935 122.784 119.950 -0.170 0.000 2.084 91 F HA -0.156 4.384 4.527 0.021 0.000 0.296 91 F C 2.936 178.658 175.800 -0.130 0.000 1.111 91 F CA 2.001 59.903 58.000 -0.164 0.000 1.224 91 F CB -0.277 38.603 39.000 -0.199 0.000 0.991 91 F HN 0.227 nan 8.300 nan 0.000 0.471 92 S N -0.235 115.457 115.700 -0.013 0.000 2.383 92 S HA -0.274 4.218 4.470 0.037 0.000 0.229 92 S C 2.040 176.526 174.600 -0.189 0.000 1.030 92 S CA 1.445 59.587 58.200 -0.095 0.000 1.002 92 S CB -1.172 62.031 63.200 0.006 0.000 0.829 92 S HN 0.655 nan 8.310 nan 0.000 0.467 93 N N 1.474 120.075 118.700 -0.164 0.000 2.216 93 N HA -0.085 4.677 4.740 0.037 0.000 0.183 93 N C 1.781 177.148 175.510 -0.239 0.000 1.017 93 N CA 1.081 54.033 53.050 -0.162 0.000 0.861 93 N CB -0.157 38.261 38.487 -0.115 0.000 0.986 93 N HN 0.374 nan 8.380 nan 0.000 0.428 94 K N 0.680 120.873 120.400 -0.345 0.000 2.063 94 K HA -0.065 4.278 4.320 0.037 0.000 0.208 94 K C 2.165 178.491 176.600 -0.457 0.000 1.048 94 K CA 1.447 57.442 56.287 -0.486 0.000 0.928 94 K CB -0.260 31.764 32.500 -0.794 0.000 0.713 94 K HN 0.235 nan 8.250 nan 0.000 0.442 95 c N 0.254 118.550 118.600 -0.507 0.000 2.435 95 c HA -0.055 4.537 4.570 0.037 0.000 0.279 95 c C 2.686 176.637 174.090 -0.232 0.000 1.321 95 c CA 1.153 57.244 56.329 -0.397 0.000 1.752 95 c CB -0.996 41.237 42.510 -0.461 0.000 1.959 95 c HN 0.648 nan 8.230 nan 0.000 0.500 96 S N 0.251 115.833 115.700 -0.197 0.000 2.461 96 S HA -0.063 4.430 4.470 0.037 0.000 0.228 96 S C 1.450 175.977 174.600 -0.122 0.000 1.005 96 S CA 1.172 59.294 58.200 -0.130 0.000 0.942 96 S CB -0.443 62.694 63.200 -0.106 0.000 0.776 96 S HN 0.555 nan 8.310 nan 0.000 0.514 97 S N 1.451 117.059 115.700 -0.153 0.000 2.660 97 S HA 0.352 4.844 4.470 0.037 0.000 0.223 97 S C 0.493 175.024 174.600 -0.115 0.000 0.963 97 S CA -0.005 58.117 58.200 -0.130 0.000 0.932 97 S CB -0.452 62.657 63.200 -0.152 0.000 0.775 97 S HN 0.435 nan 8.310 nan 0.000 0.531 98 L N 0.000 121.154 121.223 -0.115 0.000 2.949 98 L HA 0.000 4.362 4.340 0.037 0.000 0.249 98 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 98 L CB 0.000 42.008 42.059 -0.086 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502