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 2pen_1_C DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERLTQ 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.799 175.800 -0.002 0.000 0.967 3 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 3 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 4 K N 1.448 121.931 120.400 0.138 0.000 2.059 4 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 4 K C 1.780 178.425 176.600 0.075 0.000 1.050 4 K CA 2.266 58.605 56.287 0.087 0.000 0.927 4 K CB -0.774 31.753 32.500 0.044 0.000 0.714 4 K HN 0.333 nan 8.250 nan 0.000 0.447 5 K N 0.021 120.463 120.400 0.070 0.000 2.002 5 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 5 K C 2.204 178.838 176.600 0.057 0.000 1.048 5 K CA 1.696 58.015 56.287 0.054 0.000 0.930 5 K CB -0.478 32.049 32.500 0.045 0.000 0.714 5 K HN 0.219 nan 8.250 nan 0.000 0.438 6 V N 1.477 121.440 119.914 0.081 0.000 2.255 6 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 6 V C 2.510 178.624 176.094 0.033 0.000 1.051 6 V CA 2.014 64.347 62.300 0.055 0.000 1.018 6 V CB -0.910 30.953 31.823 0.066 0.000 0.641 6 V HN 0.485 nan 8.190 nan 0.000 0.445 7 A N 0.380 123.229 122.820 0.047 0.000 1.896 7 A HA -0.363 3.957 4.320 -0.000 0.000 0.220 7 A C 2.475 180.073 177.584 0.024 0.000 1.206 7 A CA 3.617 55.671 52.037 0.028 0.000 0.647 7 A CB -1.004 18.024 19.000 0.046 0.000 0.828 7 A HN 0.569 nan 8.150 nan 0.000 0.455 8 K N -0.312 120.106 120.400 0.031 0.000 2.097 8 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 8 K C 1.827 178.439 176.600 0.021 0.000 1.049 8 K CA 1.887 58.189 56.287 0.026 0.000 0.933 8 K CB -0.824 31.692 32.500 0.027 0.000 0.717 8 K HN 0.770 nan 8.250 nan 0.000 0.442 9 E N -0.317 119.895 120.200 0.019 0.000 2.150 9 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 9 E C 2.241 178.846 176.600 0.007 0.000 0.985 9 E CA 1.454 57.862 56.400 0.014 0.000 0.814 9 E CB -0.026 29.681 29.700 0.012 0.000 0.752 9 E HN 0.607 nan 8.360 nan 0.000 0.466 10 T N 0.632 115.188 114.554 0.003 0.000 2.770 10 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 10 T C 2.010 176.713 174.700 0.005 0.000 1.039 10 T CA 1.079 63.175 62.100 -0.006 0.000 1.142 10 T CB -0.205 68.652 68.868 -0.019 0.000 0.868 10 T HN 0.224 nan 8.240 nan 0.000 0.435 11 A N 1.111 123.939 122.820 0.013 0.000 1.917 11 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 11 A C 2.258 179.860 177.584 0.030 0.000 1.182 11 A CA 1.430 53.480 52.037 0.022 0.000 0.633 11 A CB -0.860 18.153 19.000 0.021 0.000 0.819 11 A HN 0.511 nan 8.150 nan 0.000 0.448 12 I N -0.881 119.705 120.570 0.027 0.000 2.252 12 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 12 I C 2.643 178.784 176.117 0.039 0.000 1.102 12 I CA 1.712 63.032 61.300 0.032 0.000 1.385 12 I CB -0.482 37.535 38.000 0.028 0.000 1.064 12 I HN 0.240 nan 8.210 nan 0.000 0.414 13 T N 0.995 115.566 114.554 0.029 0.000 2.684 13 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 13 T C 1.837 176.578 174.700 0.069 0.000 1.036 13 T CA 1.307 63.425 62.100 0.030 0.000 1.148 13 T CB -0.263 68.602 68.868 -0.005 0.000 0.863 13 T HN 0.061 nan 8.240 nan 0.000 0.436 14 L N 1.302 122.562 121.223 0.061 0.000 1.955 14 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 14 L C 2.712 179.664 176.870 0.137 0.000 1.072 14 L CA 1.948 56.851 54.840 0.105 0.000 0.755 14 L CB -1.307 40.793 42.059 0.068 0.000 0.888 14 L HN 0.367 nan 8.230 nan 0.000 0.432 15 Q N -1.524 118.329 119.800 0.089 0.000 2.156 15 Q HA -0.287 4.053 4.340 -0.000 0.000 0.211 15 Q C 2.338 178.388 176.000 0.084 0.000 0.995 15 Q CA 2.637 58.486 55.803 0.077 0.000 0.877 15 Q CB -0.285 28.486 28.738 0.057 0.000 0.920 15 Q HN 0.494 nan 8.270 nan 0.000 0.416 16 S N -1.121 114.634 115.700 0.091 0.000 2.368 16 S HA -0.170 4.299 4.470 -0.000 0.000 0.224 16 S C 1.677 176.348 174.600 0.118 0.000 1.029 16 S CA 1.042 59.291 58.200 0.082 0.000 0.988 16 S CB -0.531 62.709 63.200 0.068 0.000 0.838 16 S HN 0.672 nan 8.310 nan 0.000 0.462 17 Y N 2.020 122.340 120.300 0.033 0.000 2.145 17 Y HA 0.022 4.572 4.550 0.000 0.000 0.286 17 Y C 1.865 177.850 175.900 0.140 0.000 1.145 17 Y CA 1.592 59.734 58.100 0.069 0.000 1.148 17 Y CB -0.410 38.070 38.460 0.034 0.000 0.981 17 Y HN 0.233 nan 8.280 nan 0.000 0.507 18 L N -0.791 120.488 121.223 0.094 0.000 2.265 18 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 18 L C 2.163 179.004 176.870 -0.047 0.000 1.117 18 L CA 1.563 56.400 54.840 -0.005 0.000 0.782 18 L CB -0.816 41.279 42.059 0.061 0.000 0.914 18 L HN 0.233 nan 8.230 nan 0.000 0.441 19 T N -1.170 113.377 114.554 -0.012 0.000 2.777 19 T HA -0.244 4.106 4.350 -0.000 0.000 0.266 19 T C 1.676 176.327 174.700 -0.082 0.000 1.040 19 T CA 1.460 63.543 62.100 -0.028 0.000 1.141 19 T CB -0.357 68.507 68.868 -0.006 0.000 0.868 19 T HN 0.416 nan 8.240 nan 0.000 0.444 20 Y N 1.857 122.017 120.300 -0.233 0.000 2.181 20 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 20 Y C 2.614 178.357 175.900 -0.261 0.000 1.146 20 Y CA 1.317 59.254 58.100 -0.271 0.000 1.164 20 Y CB -0.427 37.855 38.460 -0.297 0.000 0.982 20 Y HN -0.019 nan 8.280 nan 0.000 0.515 21 Q N 1.055 120.549 119.800 -0.510 0.000 2.030 21 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 21 Q C 2.593 178.392 176.000 -0.335 0.000 0.986 21 Q CA 2.243 57.743 55.803 -0.506 0.000 0.843 21 Q CB -1.179 27.371 28.738 -0.312 0.000 0.904 21 Q HN 0.627 nan 8.270 nan 0.000 0.420 22 A N -0.590 122.109 122.820 -0.201 0.000 1.958 22 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 22 A C 2.328 179.838 177.584 -0.123 0.000 1.178 22 A CA 1.980 53.944 52.037 -0.121 0.000 0.642 22 A CB -0.848 18.114 19.000 -0.062 0.000 0.816 22 A HN 0.263 nan 8.150 nan 0.000 0.453 23 V N -0.560 119.259 119.914 -0.159 0.000 2.379 23 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 23 V C 2.556 178.564 176.094 -0.143 0.000 1.044 23 V CA 2.120 64.362 62.300 -0.096 0.000 1.036 23 V CB -0.795 31.004 31.823 -0.040 0.000 0.664 23 V HN 0.675 nan 8.190 nan 0.000 0.453 24 R N -0.058 120.261 120.500 -0.301 0.000 2.097 24 R HA -0.235 4.105 4.340 -0.000 0.000 0.236 24 R C 2.261 178.462 176.300 -0.165 0.000 1.135 24 R CA 2.211 58.136 56.100 -0.292 0.000 0.934 24 R CB -0.641 29.355 30.300 -0.507 0.000 0.846 24 R HN 0.393 nan 8.270 nan 0.000 0.431 25 L N 0.864 121.991 121.223 -0.159 0.000 2.012 25 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 25 L C 2.047 178.881 176.870 -0.060 0.000 1.073 25 L CA 1.766 56.549 54.840 -0.095 0.000 0.748 25 L CB -0.469 41.538 42.059 -0.086 0.000 0.891 25 L HN 0.357 nan 8.230 nan 0.000 0.431 26 I N -1.191 119.346 120.570 -0.055 0.000 2.226 26 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 26 I C 2.288 178.400 176.117 -0.009 0.000 1.100 26 I CA 1.315 62.601 61.300 -0.023 0.000 1.374 26 I CB -0.386 37.608 38.000 -0.010 0.000 1.057 26 I HN 0.224 nan 8.210 nan 0.000 0.413 27 S N 0.092 115.785 115.700 -0.011 0.000 2.382 27 S HA -0.237 4.233 4.470 -0.000 0.000 0.228 27 S C 1.851 176.451 174.600 0.000 0.000 1.027 27 S CA 1.102 59.307 58.200 0.008 0.000 0.991 27 S CB -0.275 62.929 63.200 0.007 0.000 0.823 27 S HN 0.371 nan 8.310 nan 0.000 0.469 28 Q N 1.873 121.663 119.800 -0.018 0.000 1.993 28 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 28 Q C 2.149 178.144 176.000 -0.009 0.000 0.984 28 Q CA 1.775 57.568 55.803 -0.016 0.000 0.837 28 Q CB -0.649 28.072 28.738 -0.029 0.000 0.902 28 Q HN 0.649 nan 8.270 nan 0.000 0.423 29 Q N -0.305 119.488 119.800 -0.011 0.000 2.045 29 Q HA -0.171 4.168 4.340 -0.000 0.000 0.206 29 Q C 2.247 178.247 176.000 -0.000 0.000 0.991 29 Q CA 1.739 57.538 55.803 -0.007 0.000 0.851 29 Q CB -0.373 28.359 28.738 -0.009 0.000 0.911 29 Q HN 0.362 nan 8.270 nan 0.000 0.418 30 L N 1.086 122.312 121.223 0.005 0.000 2.079 30 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 30 L C 2.706 179.586 176.870 0.017 0.000 1.081 30 L CA 1.295 56.143 54.840 0.013 0.000 0.752 30 L CB -0.831 41.242 42.059 0.025 0.000 0.896 30 L HN 0.339 nan 8.230 nan 0.000 0.433 31 S N -0.672 115.038 115.700 0.017 0.000 2.402 31 S HA -0.284 4.186 4.470 -0.000 0.000 0.233 31 S C 1.769 176.376 174.600 0.012 0.000 1.030 31 S CA 1.617 59.828 58.200 0.018 0.000 1.003 31 S CB -0.334 62.875 63.200 0.015 0.000 0.813 31 S HN 0.575 nan 8.310 nan 0.000 0.477 32 E N 0.594 120.799 120.200 0.007 0.000 2.028 32 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 32 E C 2.015 178.618 176.600 0.005 0.000 0.984 32 E CA 1.443 57.846 56.400 0.005 0.000 0.800 32 E CB -0.255 29.445 29.700 0.001 0.000 0.758 32 E HN 0.519 nan 8.360 nan 0.000 0.448 33 T N -0.626 113.930 114.554 0.004 0.000 3.037 33 T HA 0.136 4.485 4.350 -0.000 0.000 0.252 33 T C 0.209 174.909 174.700 0.000 0.000 1.073 33 T CA 0.061 62.161 62.100 0.000 0.000 1.091 33 T CB 0.164 69.031 68.868 -0.002 0.000 0.935 33 T HN 0.051 nan 8.240 nan 0.000 0.488 34 N N 1.199 119.902 118.700 0.005 0.000 2.716 34 N HA 0.170 4.910 4.740 -0.000 0.000 0.245 34 N C -2.536 172.985 175.510 0.019 0.000 1.495 34 N CA -0.773 52.280 53.050 0.006 0.000 0.759 34 N CB 2.030 40.517 38.487 0.000 0.000 1.261 34 N HN 0.209 nan 8.380 nan 0.000 0.515 35 P HA -0.121 nan 4.420 nan 0.000 0.218 35 P C 1.532 178.862 177.300 0.049 0.000 1.148 35 P CA 1.152 64.271 63.100 0.032 0.000 0.822 35 P CB 0.357 32.071 31.700 0.025 0.000 0.784 36 G N 0.394 109.220 108.800 0.044 0.000 2.459 36 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 36 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 36 G C 1.687 176.652 174.900 0.108 0.000 1.183 36 G CA 0.699 45.838 45.100 0.064 0.000 0.776 36 G HN 0.279 nan 8.290 nan 0.000 0.552 37 Q N 0.186 120.031 119.800 0.074 0.000 2.077 37 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 37 Q C 3.043 179.152 176.000 0.182 0.000 0.989 37 Q CA 1.470 57.342 55.803 0.114 0.000 0.853 37 Q CB -0.339 28.421 28.738 0.037 0.000 0.907 37 Q HN 0.483 nan 8.270 nan 0.000 0.418 38 A N 0.747 123.636 122.820 0.115 0.000 1.902 38 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 38 A C 2.022 179.677 177.584 0.118 0.000 1.181 38 A CA 1.268 53.365 52.037 0.101 0.000 0.623 38 A CB -0.637 18.399 19.000 0.060 0.000 0.818 38 A HN 0.322 nan 8.150 nan 0.000 0.443 39 I N -2.709 117.935 120.570 0.125 0.000 2.226 39 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 39 I C 2.383 178.593 176.117 0.155 0.000 1.100 39 I CA 1.524 62.895 61.300 0.118 0.000 1.374 39 I CB -0.303 37.760 38.000 0.105 0.000 1.057 39 I HN 0.698 nan 8.210 nan 0.000 0.413 40 W N 1.232 122.558 121.300 0.043 0.000 2.333 40 W HA -0.266 4.394 4.660 -0.000 0.000 0.316 40 W C 2.310 178.887 176.519 0.095 0.000 1.215 40 W CA 1.310 58.690 57.345 0.059 0.000 1.278 40 W CB -0.378 29.096 29.460 0.023 0.000 1.154 40 W HN 0.025 nan 8.180 nan 0.000 0.486 41 L N 1.213 122.592 121.223 0.261 0.000 2.081 41 L HA -0.064 4.275 4.340 -0.000 0.000 0.212 41 L C 2.470 179.363 176.870 0.039 0.000 1.080 41 L CA 2.541 57.445 54.840 0.106 0.000 0.754 41 L CB -1.467 40.705 42.059 0.189 0.000 0.893 41 L HN 0.147 nan 8.230 nan 0.000 0.433 42 G N -1.595 107.232 108.800 0.045 0.000 2.414 42 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.215 42 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.215 42 G C 1.478 176.379 174.900 0.002 0.000 1.188 42 G CA 0.638 45.763 45.100 0.041 0.000 0.783 42 G HN 0.456 nan 8.290 nan 0.000 0.537 43 E N -0.488 119.678 120.200 -0.057 0.000 2.160 43 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 43 E C 1.996 178.503 176.600 -0.155 0.000 0.991 43 E CA 0.694 57.033 56.400 -0.102 0.000 0.810 43 E CB -0.229 29.405 29.700 -0.109 0.000 0.742 43 E HN 0.465 nan 8.360 nan 0.000 0.466 44 F N 1.033 120.705 119.950 -0.463 0.000 2.134 44 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 44 F C 2.153 177.889 175.800 -0.106 0.000 1.097 44 F CA 1.349 59.071 58.000 -0.462 0.000 1.264 44 F CB 0.004 38.454 39.000 -0.917 0.000 1.001 44 F HN -0.141 nan 8.300 nan 0.000 0.479 45 S N 0.089 115.868 115.700 0.131 0.000 2.481 45 S HA -0.090 4.379 4.470 -0.000 0.000 0.231 45 S C 2.143 176.775 174.600 0.053 0.000 0.996 45 S CA 1.079 59.419 58.200 0.233 0.000 0.942 45 S CB -0.493 62.887 63.200 0.299 0.000 0.768 45 S HN 0.557 nan 8.310 nan 0.000 0.520 46 K N 1.805 122.184 120.400 -0.035 0.000 2.116 46 K HA 0.127 4.446 4.320 -0.000 0.000 0.203 46 K C 1.921 178.432 176.600 -0.149 0.000 1.052 46 K CA 0.896 57.143 56.287 -0.067 0.000 0.952 46 K CB -0.531 31.933 32.500 -0.059 0.000 0.729 46 K HN 0.309 nan 8.250 nan 0.000 0.446 47 R N -0.445 119.903 120.500 -0.254 0.000 2.276 47 R HA 0.097 4.436 4.340 -0.000 0.000 0.203 47 R C -0.320 175.526 176.300 -0.756 0.000 1.017 47 R CA 0.426 56.253 56.100 -0.456 0.000 1.010 47 R CB -0.038 29.968 30.300 -0.490 0.000 0.900 47 R HN 0.653 nan 8.270 nan 0.000 0.469 48 H N -0.715 118.147 119.070 -0.346 0.000 3.017 48 H HA 0.211 4.767 4.556 -0.000 0.000 0.340 48 H C -2.558 172.777 175.328 0.012 0.000 1.014 48 H CA -2.198 53.692 56.048 -0.263 0.000 1.341 48 H CB 1.777 31.161 29.762 -0.630 0.000 1.739 48 H HN -0.114 nan 8.280 nan 0.000 0.506 49 P HA 0.039 nan 4.420 nan 0.000 0.276 49 P C 0.764 178.155 177.300 0.152 0.000 1.253 49 P CA -0.255 62.907 63.100 0.103 0.000 0.766 49 P CB 1.300 33.026 31.700 0.043 0.000 0.845 50 I N 4.139 124.728 120.570 0.031 0.000 2.454 50 I HA -0.275 3.895 4.170 -0.000 0.000 0.254 50 I C 2.606 178.655 176.117 -0.114 0.000 1.156 50 I CA 2.268 63.421 61.300 -0.245 0.000 1.433 50 I CB -0.855 36.953 38.000 -0.320 0.000 1.082 50 I HN 0.382 nan 8.210 nan 0.000 0.432 51 Q N -0.050 119.727 119.800 -0.038 0.000 2.181 51 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 51 Q C 1.378 177.389 176.000 0.019 0.000 0.980 51 Q CA 1.670 57.464 55.803 -0.015 0.000 0.862 51 Q CB -0.914 27.814 28.738 -0.016 0.000 0.905 51 Q HN 0.571 nan 8.270 nan 0.000 0.429 52 E N 1.163 121.392 120.200 0.049 0.000 1.892 52 E HA 0.140 4.490 4.350 -0.000 0.000 0.271 52 E C 1.146 177.818 176.600 0.120 0.000 1.146 52 E CA 0.484 56.931 56.400 0.077 0.000 1.096 52 E CB 0.351 30.102 29.700 0.085 0.000 1.155 52 E HN 0.734 nan 8.360 nan 0.000 0.458 53 S N 1.126 116.881 115.700 0.091 0.000 2.368 53 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 53 S C 1.271 175.975 174.600 0.173 0.000 1.029 53 S CA 0.727 58.996 58.200 0.115 0.000 0.988 53 S CB 0.103 63.336 63.200 0.055 0.000 0.838 53 S HN 0.188 nan 8.310 nan 0.000 0.462 54 D N 1.889 122.362 120.400 0.122 0.000 2.144 54 D HA 0.007 4.646 4.640 -0.000 0.000 0.199 54 D C 1.918 178.295 176.300 0.127 0.000 0.984 54 D CA 0.930 54.997 54.000 0.112 0.000 0.834 54 D CB -0.360 40.486 40.800 0.078 0.000 0.955 54 D HN 0.405 nan 8.370 nan 0.000 0.465 55 L N -0.516 120.790 121.223 0.138 0.000 2.109 55 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 55 L C 2.384 179.360 176.870 0.177 0.000 1.086 55 L CA 0.706 55.628 54.840 0.135 0.000 0.760 55 L CB -0.430 41.703 42.059 0.123 0.000 0.910 55 L HN 0.050 nan 8.230 nan 0.000 0.437 56 Y N 0.800 121.161 120.300 0.102 0.000 2.145 56 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 56 Y C 2.334 178.333 175.900 0.166 0.000 1.145 56 Y CA 1.602 59.795 58.100 0.154 0.000 1.148 56 Y CB -0.111 38.449 38.460 0.166 0.000 0.981 56 Y HN -0.021 nan 8.280 nan 0.000 0.507 57 L N -0.075 121.316 121.223 0.280 0.000 2.093 57 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 57 L C 2.322 179.222 176.870 0.049 0.000 1.085 57 L CA 1.623 56.550 54.840 0.145 0.000 0.755 57 L CB -0.487 41.665 42.059 0.155 0.000 0.904 57 L HN 0.275 nan 8.230 nan 0.000 0.435 58 E N 0.089 120.328 120.200 0.065 0.000 2.047 58 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 58 E C 2.359 178.970 176.600 0.017 0.000 0.987 58 E CA 1.100 57.523 56.400 0.039 0.000 0.799 58 E CB -0.189 29.541 29.700 0.050 0.000 0.752 58 E HN 0.471 nan 8.360 nan 0.000 0.449 59 A N 1.073 123.897 122.820 0.008 0.000 1.917 59 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 59 A C 2.148 179.743 177.584 0.019 0.000 1.182 59 A CA 1.754 53.773 52.037 -0.030 0.000 0.633 59 A CB -0.528 18.298 19.000 -0.290 0.000 0.819 59 A HN 0.253 nan 8.150 nan 0.000 0.448 60 M N -1.609 117.959 119.600 -0.054 0.000 2.229 60 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 60 M C 2.047 178.274 176.300 -0.122 0.000 1.063 60 M CA 1.219 56.356 55.300 -0.272 0.000 1.114 60 M CB -0.146 32.103 32.600 -0.585 0.000 1.387 60 M HN 0.330 nan 8.290 nan 0.000 0.420 61 M N 0.283 119.842 119.600 -0.068 0.000 2.143 61 M HA -0.257 4.222 4.480 -0.000 0.000 0.258 61 M C 1.983 178.267 176.300 -0.027 0.000 1.071 61 M CA 1.843 57.119 55.300 -0.040 0.000 1.088 61 M CB -1.268 31.323 32.600 -0.014 0.000 1.360 61 M HN 0.370 nan 8.290 nan 0.000 0.404 62 L N -1.035 120.187 121.223 -0.001 0.000 2.131 62 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 62 L C 2.076 178.955 176.870 0.014 0.000 1.092 62 L CA 1.244 56.095 54.840 0.018 0.000 0.759 62 L CB -0.409 41.679 42.059 0.049 0.000 0.903 62 L HN 0.395 nan 8.230 nan 0.000 0.435 63 E N -1.541 118.671 120.200 0.019 0.000 2.290 63 E HA 0.065 4.415 4.350 -0.000 0.000 0.199 63 E C 0.339 176.838 176.600 -0.168 0.000 0.912 63 E CA 0.032 56.436 56.400 0.005 0.000 0.924 63 E CB 0.465 30.299 29.700 0.224 0.000 0.901 63 E HN 0.147 nan 8.360 nan 0.000 0.487 64 N N 0.813 119.396 118.700 -0.196 0.000 2.653 64 N HA 0.103 4.843 4.740 -0.000 0.000 0.261 64 N C -0.079 175.324 175.510 -0.177 0.000 1.216 64 N CA 0.037 52.916 53.050 -0.285 0.000 0.784 64 N CB 0.969 39.120 38.487 -0.560 0.000 1.327 64 N HN -0.093 nan 8.380 nan 0.000 0.539 65 K N 0.816 121.137 120.400 -0.131 0.000 2.057 65 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 65 K C 1.358 177.908 176.600 -0.083 0.000 1.049 65 K CA 1.081 57.314 56.287 -0.089 0.000 0.931 65 K CB 0.289 32.748 32.500 -0.069 0.000 0.714 65 K HN 0.529 nan 8.250 nan 0.000 0.440 66 E N 0.744 120.885 120.200 -0.097 0.000 2.049 66 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 66 E C 1.930 178.488 176.600 -0.070 0.000 1.007 66 E CA 1.141 57.493 56.400 -0.080 0.000 0.809 66 E CB 0.085 29.730 29.700 -0.092 0.000 0.749 66 E HN 0.059 nan 8.360 nan 0.000 0.450 67 L N 0.422 121.591 121.223 -0.091 0.000 2.046 67 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 67 L C 2.492 179.341 176.870 -0.034 0.000 1.077 67 L CA 1.108 55.914 54.840 -0.056 0.000 0.747 67 L CB -0.988 41.039 42.059 -0.052 0.000 0.896 67 L HN 0.098 nan 8.230 nan 0.000 0.432 68 V N -0.607 119.276 119.914 -0.052 0.000 2.407 68 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 68 V C 2.467 178.556 176.094 -0.007 0.000 1.055 68 V CA 1.307 63.591 62.300 -0.027 0.000 1.049 68 V CB -0.410 31.388 31.823 -0.042 0.000 0.662 68 V HN 0.354 nan 8.190 nan 0.000 0.455 69 L N -0.933 120.278 121.223 -0.019 0.000 2.141 69 L HA -0.100 4.239 4.340 -0.000 0.000 0.209 69 L C 2.774 179.640 176.870 -0.006 0.000 1.094 69 L CA 1.175 56.008 54.840 -0.012 0.000 0.763 69 L CB -0.611 41.436 42.059 -0.019 0.000 0.908 69 L HN 0.195 nan 8.230 nan 0.000 0.437 70 R N 0.638 121.133 120.500 -0.009 0.000 2.075 70 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 70 R C 2.244 178.546 176.300 0.005 0.000 1.126 70 R CA 1.404 57.501 56.100 -0.005 0.000 0.963 70 R CB -0.394 29.901 30.300 -0.008 0.000 0.858 70 R HN 0.351 nan 8.270 nan 0.000 0.435 71 I N 1.137 121.716 120.570 0.016 0.000 2.208 71 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 71 I C 2.310 178.442 176.117 0.025 0.000 1.097 71 I CA 1.204 62.521 61.300 0.028 0.000 1.363 71 I CB -0.326 37.714 38.000 0.066 0.000 1.051 71 I HN 0.119 nan 8.210 nan 0.000 0.413 72 L N -0.098 121.140 121.223 0.025 0.000 1.976 72 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 72 L C 2.699 179.579 176.870 0.016 0.000 1.071 72 L CA 1.841 56.695 54.840 0.024 0.000 0.746 72 L CB -1.322 40.749 42.059 0.021 0.000 0.890 72 L HN 0.233 nan 8.230 nan 0.000 0.432 73 T N -0.280 114.279 114.554 0.010 0.000 2.684 73 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 73 T C 2.014 176.717 174.700 0.006 0.000 1.036 73 T CA 1.518 63.622 62.100 0.007 0.000 1.148 73 T CB -0.338 68.532 68.868 0.002 0.000 0.863 73 T HN 0.053 nan 8.240 nan 0.000 0.436 74 V N 2.621 122.536 119.914 0.003 0.000 2.343 74 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 74 V C 2.795 178.889 176.094 -0.001 0.000 1.051 74 V CA 1.930 64.229 62.300 -0.002 0.000 1.036 74 V CB -0.704 31.113 31.823 -0.011 0.000 0.654 74 V HN 0.509 nan 8.190 nan 0.000 0.451 75 R N 0.735 121.235 120.500 0.002 0.000 2.105 75 R HA -0.243 4.097 4.340 -0.000 0.000 0.239 75 R C 2.077 178.386 176.300 0.015 0.000 1.135 75 R CA 2.339 58.442 56.100 0.005 0.000 0.967 75 R CB -0.483 29.823 30.300 0.011 0.000 0.861 75 R HN 0.669 nan 8.270 nan 0.000 0.442 76 E N 0.635 120.845 120.200 0.016 0.000 2.028 76 E HA -0.154 4.195 4.350 -0.000 0.000 0.191 76 E C 1.571 178.183 176.600 0.020 0.000 0.988 76 E CA 1.184 57.596 56.400 0.019 0.000 0.799 76 E CB 0.025 29.735 29.700 0.016 0.000 0.755 76 E HN 0.403 nan 8.360 nan 0.000 0.447 77 N N 0.823 119.533 118.700 0.017 0.000 2.094 77 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 77 N C 1.850 177.377 175.510 0.028 0.000 1.023 77 N CA 0.803 53.865 53.050 0.020 0.000 0.857 77 N CB -0.460 38.036 38.487 0.014 0.000 1.013 77 N HN 0.154 nan 8.380 nan 0.000 0.426 78 L N 1.264 122.501 121.223 0.023 0.000 2.017 78 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 78 L C 2.294 179.194 176.870 0.050 0.000 1.073 78 L CA 1.482 56.340 54.840 0.030 0.000 0.745 78 L CB -1.164 40.902 42.059 0.010 0.000 0.894 78 L HN 0.148 nan 8.230 nan 0.000 0.432 79 A N -1.035 121.811 122.820 0.044 0.000 1.865 79 A HA -0.302 4.017 4.320 -0.000 0.000 0.217 79 A C 2.309 179.923 177.584 0.050 0.000 1.191 79 A CA 1.993 54.060 52.037 0.051 0.000 0.623 79 A CB -0.754 18.270 19.000 0.040 0.000 0.826 79 A HN 0.489 nan 8.150 nan 0.000 0.444 80 E N -0.817 119.408 120.200 0.040 0.000 2.265 80 E HA -0.062 4.287 4.350 -0.000 0.000 0.196 80 E C 1.793 178.430 176.600 0.061 0.000 0.996 80 E CA 1.035 57.455 56.400 0.034 0.000 0.832 80 E CB -0.329 29.387 29.700 0.026 0.000 0.756 80 E HN 0.548 nan 8.360 nan 0.000 0.491 81 G N -1.106 107.748 108.800 0.090 0.000 2.603 81 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.214 81 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.214 81 G C 1.346 176.399 174.900 0.255 0.000 1.140 81 G CA 0.412 45.603 45.100 0.152 0.000 0.800 81 G HN 0.205 nan 8.290 nan 0.000 0.533 82 V N -0.013 120.018 119.914 0.196 0.000 3.151 82 V HA 0.218 4.338 4.120 -0.000 0.000 0.241 82 V C 2.578 178.804 176.094 0.221 0.000 1.173 82 V CA 0.149 62.598 62.300 0.248 0.000 1.154 82 V CB 0.046 31.963 31.823 0.156 0.000 0.898 82 V HN 0.229 nan 8.190 nan 0.000 0.473 83 L N 0.131 121.414 121.223 0.099 0.000 1.955 83 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 83 L C 2.537 179.388 176.870 -0.032 0.000 1.072 83 L CA 2.249 57.112 54.840 0.039 0.000 0.755 83 L CB -0.668 41.399 42.059 0.013 0.000 0.888 83 L HN 0.381 nan 8.230 nan 0.000 0.432 84 E N -0.195 119.908 120.200 -0.162 0.000 2.245 84 E HA -0.302 4.048 4.350 -0.000 0.000 0.217 84 E C 1.921 178.280 176.600 -0.402 0.000 1.069 84 E CA 2.176 58.357 56.400 -0.365 0.000 0.877 84 E CB -0.178 29.135 29.700 -0.645 0.000 0.757 84 E HN 0.467 nan 8.360 nan 0.000 0.464 85 F N -0.517 119.439 119.950 0.011 0.000 2.743 85 F HA 0.068 4.594 4.527 -0.000 0.000 0.297 85 F C 2.008 177.812 175.800 0.008 0.000 1.131 85 F CA -0.038 57.967 58.000 0.010 0.000 1.426 85 F CB 0.073 39.080 39.000 0.012 0.000 1.116 85 F HN -0.020 nan 8.300 nan 0.000 0.583 86 L N 0.296 121.606 121.223 0.145 0.000 2.056 86 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 86 L C -0.338 176.561 176.870 0.049 0.000 1.078 86 L CA 1.156 56.051 54.840 0.092 0.000 0.749 86 L CB -1.871 40.227 42.059 0.066 0.000 0.901 86 L HN 0.041 nan 8.230 nan 0.000 0.433 87 P HA -0.243 nan 4.420 nan 0.000 0.214 87 P C 1.241 178.551 177.300 0.016 0.000 1.169 87 P CA 1.752 64.855 63.100 0.005 0.000 0.908 87 P CB -0.008 31.686 31.700 -0.010 0.000 0.791 88 E N -1.133 119.088 120.200 0.036 0.000 2.152 88 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 88 E C 2.060 178.686 176.600 0.043 0.000 0.983 88 E CA 0.973 57.397 56.400 0.039 0.000 0.818 88 E CB -1.267 28.463 29.700 0.049 0.000 0.758 88 E HN 0.118 nan 8.360 nan 0.000 0.467 89 M N 0.428 120.065 119.600 0.062 0.000 2.067 89 M HA -0.138 4.342 4.480 -0.000 0.000 0.260 89 M C 1.933 178.248 176.300 0.026 0.000 1.069 89 M CA 1.595 56.924 55.300 0.049 0.000 1.117 89 M CB 0.014 32.655 32.600 0.069 0.000 1.334 89 M HN 0.166 nan 8.290 nan 0.000 0.407 90 V N 0.231 120.156 119.914 0.019 0.000 2.307 90 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 90 V C 2.268 178.358 176.094 -0.006 0.000 1.045 90 V CA 1.406 63.706 62.300 -0.000 0.000 1.024 90 V CB -0.848 30.968 31.823 -0.012 0.000 0.651 90 V HN 0.487 nan 8.190 nan 0.000 0.449 91 L N 0.531 121.751 121.223 -0.005 0.000 2.046 91 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 91 L C 2.705 179.574 176.870 -0.002 0.000 1.077 91 L CA 2.420 57.254 54.840 -0.010 0.000 0.747 91 L CB -1.080 40.972 42.059 -0.010 0.000 0.896 91 L HN 0.420 nan 8.230 nan 0.000 0.432 92 S N -0.973 114.730 115.700 0.006 0.000 2.353 92 S HA -0.306 4.164 4.470 -0.000 0.000 0.222 92 S C 1.968 176.571 174.600 0.005 0.000 1.035 92 S CA 1.846 60.050 58.200 0.007 0.000 1.025 92 S CB -0.338 62.869 63.200 0.012 0.000 0.902 92 S HN 0.674 nan 8.310 nan 0.000 0.440 93 Q N 0.089 119.892 119.800 0.004 0.000 2.135 93 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 93 Q C 2.219 178.222 176.000 0.006 0.000 0.981 93 Q CA 1.814 57.619 55.803 0.003 0.000 0.856 93 Q CB -0.297 28.442 28.738 0.002 0.000 0.902 93 Q HN 0.636 nan 8.270 nan 0.000 0.425 94 I N 0.457 121.028 120.570 0.002 0.000 2.202 94 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 94 I C 2.149 178.273 176.117 0.012 0.000 1.091 94 I CA 1.088 62.391 61.300 0.005 0.000 1.368 94 I CB -0.165 37.829 38.000 -0.011 0.000 1.058 94 I HN 0.111 nan 8.210 nan 0.000 0.410 95 K N 0.286 120.690 120.400 0.006 0.000 2.074 95 K HA -0.306 4.014 4.320 -0.000 0.000 0.209 95 K C 2.141 178.747 176.600 0.011 0.000 1.048 95 K CA 1.953 58.244 56.287 0.008 0.000 0.926 95 K CB -0.230 32.272 32.500 0.004 0.000 0.713 95 K HN 0.339 nan 8.250 nan 0.000 0.444 96 Q N 0.522 120.326 119.800 0.007 0.000 2.046 96 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 96 Q C 2.188 178.189 176.000 0.002 0.000 0.975 96 Q CA 1.953 57.757 55.803 0.001 0.000 0.836 96 Q CB -0.146 28.590 28.738 -0.004 0.000 0.896 96 Q HN 0.136 nan 8.270 nan 0.000 0.428 97 S N -0.068 115.643 115.700 0.019 0.000 2.368 97 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 97 S C 1.652 176.325 174.600 0.121 0.000 1.030 97 S CA 1.467 59.696 58.200 0.049 0.000 0.999 97 S CB -0.436 62.819 63.200 0.091 0.000 0.844 97 S HN 0.498 nan 8.310 nan 0.000 0.459 98 N N 1.421 120.181 118.700 0.099 0.000 2.018 98 N HA -0.082 4.658 4.740 -0.000 0.000 0.196 98 N C 1.923 177.478 175.510 0.076 0.000 1.043 98 N CA 1.570 54.678 53.050 0.097 0.000 0.856 98 N CB -1.486 37.029 38.487 0.047 0.000 1.042 98 N HN 0.507 nan 8.380 nan 0.000 0.423 99 G N 1.477 110.297 108.800 0.034 0.000 2.649 99 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.220 99 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.220 99 G C 1.424 176.318 174.900 -0.009 0.000 1.189 99 G CA 1.557 46.663 45.100 0.011 0.000 0.777 99 G HN 0.354 nan 8.290 nan 0.000 0.602 100 N N 0.278 118.945 118.700 -0.055 0.000 2.166 100 N HA -0.052 4.688 4.740 -0.000 0.000 0.186 100 N C 1.838 177.253 175.510 -0.159 0.000 1.019 100 N CA 1.442 54.412 53.050 -0.134 0.000 0.856 100 N CB -0.631 37.721 38.487 -0.225 0.000 0.993 100 N HN 0.633 nan 8.380 nan 0.000 0.426 101 H N 0.128 119.194 119.070 -0.006 0.000 2.372 101 H HA 0.202 4.758 4.556 -0.000 0.000 0.301 101 H C 2.120 177.446 175.328 -0.004 0.000 1.065 101 H CA 0.966 57.011 56.048 -0.006 0.000 1.364 101 H CB 0.234 29.991 29.762 -0.007 0.000 1.406 101 H HN 0.082 nan 8.280 nan 0.000 0.521 102 R N 0.423 120.990 120.500 0.112 0.000 2.070 102 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 102 R C 2.427 178.747 176.300 0.034 0.000 1.138 102 R CA 1.552 57.689 56.100 0.061 0.000 0.936 102 R CB -0.200 30.125 30.300 0.043 0.000 0.839 102 R HN 0.255 nan 8.270 nan 0.000 0.429 103 R N 0.408 120.918 120.500 0.017 0.000 2.103 103 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 103 R C 2.290 178.591 176.300 0.002 0.000 1.142 103 R CA 2.121 58.223 56.100 0.003 0.000 0.960 103 R CB -0.426 29.868 30.300 -0.009 0.000 0.858 103 R HN 0.142 nan 8.270 nan 0.000 0.439 104 S N 0.172 115.871 115.700 -0.001 0.000 2.399 104 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 104 S C 1.854 176.465 174.600 0.018 0.000 1.022 104 S CA 1.143 59.343 58.200 0.001 0.000 0.983 104 S CB -0.226 62.968 63.200 -0.010 0.000 0.803 104 S HN 0.436 nan 8.310 nan 0.000 0.480 105 L N 1.258 122.500 121.223 0.031 0.000 2.068 105 L HA 0.211 4.550 4.340 -0.000 0.000 0.204 105 L C 2.109 178.989 176.870 0.017 0.000 1.076 105 L CA 1.517 56.374 54.840 0.028 0.000 0.753 105 L CB -0.665 41.414 42.059 0.034 0.000 0.910 105 L HN 0.336 nan 8.230 nan 0.000 0.439 106 L N -0.236 120.996 121.223 0.015 0.000 2.013 106 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 106 L C 2.578 179.452 176.870 0.007 0.000 1.073 106 L CA 1.892 56.737 54.840 0.010 0.000 0.753 106 L CB -0.687 41.377 42.059 0.008 0.000 0.890 106 L HN 0.399 nan 8.230 nan 0.000 0.432 107 E N -0.182 120.021 120.200 0.005 0.000 2.023 107 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 107 E C 2.298 178.901 176.600 0.004 0.000 1.003 107 E CA 1.330 57.731 56.400 0.003 0.000 0.809 107 E CB -0.122 29.578 29.700 -0.000 0.000 0.755 107 E HN 0.311 nan 8.360 nan 0.000 0.449 108 R N -0.012 120.492 120.500 0.007 0.000 2.154 108 R HA -0.198 4.142 4.340 -0.000 0.000 0.248 108 R C 2.072 178.375 176.300 0.006 0.000 1.155 108 R CA 0.912 57.016 56.100 0.007 0.000 0.979 108 R CB -0.158 30.148 30.300 0.010 0.000 0.869 108 R HN 0.105 nan 8.270 nan 0.000 0.452 109 L N 0.006 121.232 121.223 0.006 0.000 2.270 109 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 109 L C 1.379 178.252 176.870 0.004 0.000 1.104 109 L CA 1.134 55.978 54.840 0.005 0.000 0.804 109 L CB -0.492 41.571 42.059 0.006 0.000 0.937 109 L HN 0.217 nan 8.230 nan 0.000 0.450 110 T N -2.728 111.828 114.554 0.003 0.000 2.698 110 T HA 0.527 4.877 4.350 -0.000 0.000 0.295 110 T C 0.478 175.179 174.700 0.002 0.000 1.007 110 T CA 0.310 62.411 62.100 0.002 0.000 0.980 110 T CB 0.574 69.443 68.868 0.002 0.000 1.036 110 T HN 0.581 nan 8.240 nan 0.000 0.526 111 Q N 0.000 119.801 119.800 0.001 0.000 2.315 111 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 111 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 111 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481