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 3lja_1_H DATA FIRST_RESID 24 DATA SEQUENCE KKRRKTRKES YAIYVYKVLK QVHPDTGISS KAMSIMNSFV NDVFERIAGE DATA SEQUENCE ASRLAHYNKR STITSREIQT AVRLLLPGEL AKHAVSEGTK AVTKYTSAK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.595 176.600 -0.008 0.000 0.988 24 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 24 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 25 K N -0.131 120.265 120.400 -0.007 0.000 2.412 25 K HA 0.212 4.533 4.320 0.001 0.000 0.202 25 K C 1.467 178.062 176.600 -0.007 0.000 1.102 25 K CA -0.293 55.989 56.287 -0.008 0.000 1.027 25 K CB 0.217 32.713 32.500 -0.007 0.000 0.931 25 K HN 0.194 nan 8.250 nan 0.000 0.557 26 R N 1.449 121.945 120.500 -0.007 0.000 2.126 26 R HA 0.042 4.383 4.340 0.001 0.000 0.224 26 R C 0.693 176.990 176.300 -0.006 0.000 1.128 26 R CA 1.455 57.552 56.100 -0.006 0.000 0.895 26 R CB -0.012 30.285 30.300 -0.005 0.000 0.817 26 R HN 0.035 nan 8.270 nan 0.000 0.435 27 R N 1.639 122.135 120.500 -0.006 0.000 3.385 27 R HA 0.004 4.345 4.340 0.001 0.000 0.236 27 R C 0.041 176.337 176.300 -0.008 0.000 1.663 27 R CA 0.298 56.395 56.100 -0.006 0.000 1.444 27 R CB -0.389 29.908 30.300 -0.006 0.000 1.218 27 R HN 0.232 nan 8.270 nan 0.000 0.575 28 K N 0.955 121.350 120.400 -0.008 0.000 2.800 28 K HA 0.138 4.459 4.320 0.001 0.000 0.185 28 K C -0.919 175.675 176.600 -0.011 0.000 1.082 28 K CA -0.093 56.188 56.287 -0.010 0.000 0.978 28 K CB 0.592 33.085 32.500 -0.011 0.000 1.364 28 K HN -0.167 nan 8.250 nan 0.000 0.592 29 T N 3.422 117.970 114.554 -0.010 0.000 2.776 29 T HA 0.186 4.537 4.350 0.001 0.000 0.292 29 T C 0.097 174.789 174.700 -0.014 0.000 0.921 29 T CA -0.303 61.790 62.100 -0.012 0.000 1.038 29 T CB 0.106 68.969 68.868 -0.010 0.000 0.910 29 T HN 0.373 nan 8.240 nan 0.000 0.536 30 R N 2.732 123.221 120.500 -0.017 0.000 2.614 30 R HA -0.046 4.295 4.340 0.001 0.000 0.335 30 R C 0.353 176.638 176.300 -0.025 0.000 0.859 30 R CA 0.116 56.203 56.100 -0.022 0.000 1.123 30 R CB 0.048 30.333 30.300 -0.025 0.000 0.887 30 R HN 0.259 nan 8.270 nan 0.000 0.407 31 K N 4.291 124.678 120.400 -0.023 0.000 2.229 31 K HA 0.016 4.337 4.320 0.001 0.000 0.247 31 K C -0.163 176.418 176.600 -0.031 0.000 1.117 31 K CA -0.271 56.002 56.287 -0.023 0.000 1.036 31 K CB 0.149 32.641 32.500 -0.014 0.000 1.654 31 K HN 0.472 nan 8.250 nan 0.000 0.405 32 E N 1.095 121.266 120.200 -0.049 0.000 2.390 32 E HA 0.248 4.598 4.350 0.001 0.000 0.261 32 E C -0.414 176.137 176.600 -0.081 0.000 1.076 32 E CA -0.508 55.851 56.400 -0.068 0.000 0.905 32 E CB 0.970 30.610 29.700 -0.100 0.000 0.984 32 E HN 0.399 nan 8.360 nan 0.000 0.427 33 S N 1.521 117.177 115.700 -0.074 0.000 2.671 33 S HA 0.243 4.713 4.470 0.001 0.000 0.277 33 S C -0.436 174.141 174.600 -0.038 0.000 1.165 33 S CA -0.852 57.320 58.200 -0.046 0.000 0.822 33 S CB 0.386 63.613 63.200 0.046 0.000 1.150 33 S HN 0.577 nan 8.310 nan 0.000 0.479 34 Y N 0.693 121.068 120.300 0.125 0.000 2.490 34 Y HA 0.350 4.901 4.550 0.001 0.000 0.281 34 Y C 2.503 178.566 175.900 0.271 0.000 1.174 34 Y CA 0.343 58.587 58.100 0.239 0.000 1.295 34 Y CB -0.490 38.049 38.460 0.132 0.000 1.062 34 Y HN 0.854 nan 8.280 nan 0.000 0.522 35 A N 1.205 124.186 122.820 0.268 0.000 1.927 35 A HA -0.269 4.052 4.320 0.001 0.000 0.220 35 A C 2.142 179.810 177.584 0.139 0.000 1.185 35 A CA 2.391 54.538 52.037 0.183 0.000 0.639 35 A CB -1.140 17.923 19.000 0.106 0.000 0.820 35 A HN 0.673 nan 8.150 nan 0.000 0.451 36 I N -4.612 115.952 120.570 -0.011 0.000 2.546 36 I HA -0.133 4.038 4.170 0.001 0.000 0.255 36 I C 2.146 178.176 176.117 -0.145 0.000 1.163 36 I CA 1.287 62.488 61.300 -0.165 0.000 1.457 36 I CB -0.475 37.300 38.000 -0.375 0.000 1.092 36 I HN 0.294 nan 8.210 nan 0.000 0.434 37 Y N 0.985 121.374 120.300 0.149 0.000 2.365 37 Y HA 0.048 4.599 4.550 0.001 0.000 0.293 37 Y C 2.629 178.624 175.900 0.158 0.000 1.119 37 Y CA 0.801 58.993 58.100 0.153 0.000 1.203 37 Y CB -0.629 37.936 38.460 0.175 0.000 1.026 37 Y HN -0.064 nan 8.280 nan 0.000 0.549 38 V N -0.515 119.593 119.914 0.323 0.000 2.295 38 V HA -0.345 3.776 4.120 0.001 0.000 0.246 38 V C 2.027 178.221 176.094 0.168 0.000 1.049 38 V CA 2.054 64.486 62.300 0.220 0.000 1.024 38 V CB -0.853 31.095 31.823 0.208 0.000 0.648 38 V HN 0.442 nan 8.190 nan 0.000 0.447 39 Y N 1.026 121.366 120.300 0.068 0.000 2.151 39 Y HA -0.304 4.246 4.550 0.001 0.000 0.284 39 Y C 2.579 178.497 175.900 0.032 0.000 1.166 39 Y CA 2.099 60.219 58.100 0.033 0.000 1.163 39 Y CB -0.116 38.345 38.460 0.001 0.000 0.974 39 Y HN 0.172 nan 8.280 nan 0.000 0.511 40 K N -0.855 119.677 120.400 0.221 0.000 2.057 40 K HA -0.165 4.155 4.320 0.001 0.000 0.207 40 K C 1.904 178.541 176.600 0.061 0.000 1.049 40 K CA 1.698 58.070 56.287 0.142 0.000 0.931 40 K CB -0.400 32.182 32.500 0.138 0.000 0.714 40 K HN 0.203 nan 8.250 nan 0.000 0.440 41 V N 1.681 121.636 119.914 0.069 0.000 2.427 41 V HA -0.208 3.913 4.120 0.001 0.000 0.248 41 V C 2.153 178.237 176.094 -0.016 0.000 1.051 41 V CA 1.127 63.450 62.300 0.039 0.000 1.048 41 V CB -0.408 31.455 31.823 0.065 0.000 0.666 41 V HN 0.253 nan 8.190 nan 0.000 0.456 42 L N 0.666 121.857 121.223 -0.053 0.000 1.989 42 L HA -0.170 4.170 4.340 0.001 0.000 0.211 42 L C 2.411 179.215 176.870 -0.110 0.000 1.071 42 L CA 2.021 56.801 54.840 -0.099 0.000 0.749 42 L CB -0.897 41.038 42.059 -0.206 0.000 0.890 42 L HN 0.161 nan 8.230 nan 0.000 0.431 43 K N -0.304 120.004 120.400 -0.154 0.000 2.209 43 K HA -0.172 4.149 4.320 0.001 0.000 0.204 43 K C 2.023 178.593 176.600 -0.050 0.000 1.048 43 K CA 1.583 57.809 56.287 -0.101 0.000 0.940 43 K CB -0.297 32.161 32.500 -0.071 0.000 0.729 43 K HN 0.631 nan 8.250 nan 0.000 0.451 44 Q N 0.391 120.165 119.800 -0.043 0.000 2.172 44 Q HA -0.079 4.261 4.340 0.001 0.000 0.200 44 Q C 2.172 178.119 176.000 -0.088 0.000 0.964 44 Q CA 1.459 57.237 55.803 -0.042 0.000 0.855 44 Q CB -0.027 28.698 28.738 -0.022 0.000 0.918 44 Q HN 0.288 nan 8.270 nan 0.000 0.444 45 V N -3.446 116.387 119.914 -0.135 0.000 2.825 45 V HA 0.075 4.196 4.120 0.001 0.000 0.246 45 V C 0.543 176.321 176.094 -0.526 0.000 1.068 45 V CA 0.649 62.772 62.300 -0.295 0.000 1.088 45 V CB 0.167 31.814 31.823 -0.294 0.000 0.733 45 V HN 0.241 nan 8.190 nan 0.000 0.468 46 H N 0.564 119.602 119.070 -0.053 0.000 2.538 46 H HA 0.383 4.939 4.556 0.001 0.000 0.239 46 H C -2.489 172.800 175.328 -0.066 0.000 1.401 46 H CA -1.575 54.440 56.048 -0.055 0.000 1.499 46 H CB 1.474 31.199 29.762 -0.061 0.000 1.624 46 H HN 0.285 nan 8.280 nan 0.000 0.524 47 P HA -0.060 nan 4.420 nan 0.000 0.225 47 P C 0.705 178.011 177.300 0.009 0.000 1.148 47 P CA 1.091 64.194 63.100 0.004 0.000 0.779 47 P CB 0.575 32.277 31.700 0.004 0.000 0.780 48 D N -1.860 118.555 120.400 0.025 0.000 2.440 48 D HA 0.082 4.722 4.640 0.001 0.000 0.216 48 D C 0.011 176.309 176.300 -0.003 0.000 1.150 48 D CA 0.467 54.475 54.000 0.013 0.000 0.832 48 D CB 0.452 41.262 40.800 0.016 0.000 0.992 48 D HN 0.140 nan 8.370 nan 0.000 0.502 49 T N 0.200 114.747 114.554 -0.012 0.000 2.824 49 T HA 0.564 4.915 4.350 0.001 0.000 0.280 49 T C 0.558 175.221 174.700 -0.061 0.000 0.995 49 T CA -0.687 61.386 62.100 -0.045 0.000 1.009 49 T CB 2.452 71.272 68.868 -0.082 0.000 0.955 49 T HN -0.025 nan 8.240 nan 0.000 0.452 50 G N 0.893 109.668 108.800 -0.042 0.000 2.642 50 G HA2 0.792 4.752 3.960 0.001 0.000 0.291 50 G HA3 0.792 4.752 3.960 0.001 0.000 0.291 50 G C -1.185 173.699 174.900 -0.027 0.000 1.345 50 G CA -0.735 44.351 45.100 -0.023 0.000 1.043 50 G HN 0.819 nan 8.290 nan 0.000 0.528 51 I N -0.119 120.461 120.570 0.018 0.000 2.685 51 I HA 0.346 4.517 4.170 0.001 0.000 0.289 51 I C 0.198 176.345 176.117 0.050 0.000 1.292 51 I CA -0.678 60.634 61.300 0.020 0.000 1.050 51 I CB 1.915 39.924 38.000 0.014 0.000 1.301 51 I HN 0.717 nan 8.210 nan 0.000 0.425 52 S N 4.257 119.976 115.700 0.031 0.000 2.600 52 S HA 0.264 4.735 4.470 0.001 0.000 0.265 52 S C 0.968 175.594 174.600 0.043 0.000 1.325 52 S CA 0.060 58.280 58.200 0.033 0.000 1.002 52 S CB 1.671 64.882 63.200 0.018 0.000 0.921 52 S HN 0.702 nan 8.310 nan 0.000 0.554 53 S N 1.714 117.437 115.700 0.039 0.000 2.351 53 S HA -0.139 4.332 4.470 0.001 0.000 0.220 53 S C 1.875 176.498 174.600 0.038 0.000 1.035 53 S CA 1.707 59.931 58.200 0.039 0.000 1.031 53 S CB -0.588 62.630 63.200 0.029 0.000 0.928 53 S HN 0.789 nan 8.310 nan 0.000 0.433 54 K N 1.405 121.822 120.400 0.029 0.000 2.074 54 K HA -0.113 4.208 4.320 0.001 0.000 0.209 54 K C 2.337 178.955 176.600 0.030 0.000 1.048 54 K CA 1.367 57.670 56.287 0.027 0.000 0.926 54 K CB -0.381 32.130 32.500 0.019 0.000 0.713 54 K HN 0.355 nan 8.250 nan 0.000 0.444 55 A N 1.078 123.913 122.820 0.026 0.000 1.933 55 A HA -0.190 4.130 4.320 0.001 0.000 0.218 55 A C 2.130 179.738 177.584 0.040 0.000 1.175 55 A CA 1.632 53.682 52.037 0.022 0.000 0.628 55 A CB -0.414 18.592 19.000 0.010 0.000 0.814 55 A HN 0.271 nan 8.150 nan 0.000 0.444 56 M N -0.278 119.356 119.600 0.056 0.000 2.175 56 M HA -0.044 4.437 4.480 0.001 0.000 0.264 56 M C 2.207 178.559 176.300 0.087 0.000 1.063 56 M CA 2.032 57.380 55.300 0.081 0.000 1.119 56 M CB -0.729 31.927 32.600 0.093 0.000 1.377 56 M HN 0.340 nan 8.290 nan 0.000 0.415 57 S N 0.211 115.953 115.700 0.071 0.000 2.356 57 S HA -0.105 4.366 4.470 0.001 0.000 0.223 57 S C 1.885 176.534 174.600 0.082 0.000 1.032 57 S CA 1.531 59.774 58.200 0.072 0.000 1.005 57 S CB -0.401 62.832 63.200 0.054 0.000 0.867 57 S HN 0.548 nan 8.310 nan 0.000 0.449 58 I N 1.793 122.404 120.570 0.068 0.000 2.151 58 I HA -0.195 3.976 4.170 0.001 0.000 0.243 58 I C 2.398 178.584 176.117 0.114 0.000 1.080 58 I CA 1.480 62.824 61.300 0.073 0.000 1.339 58 I CB -1.311 36.711 38.000 0.036 0.000 1.039 58 I HN 0.403 nan 8.210 nan 0.000 0.409 59 M N 0.178 119.843 119.600 0.108 0.000 2.175 59 M HA -0.173 4.307 4.480 0.001 0.000 0.264 59 M C 2.047 178.473 176.300 0.209 0.000 1.063 59 M CA 1.397 56.793 55.300 0.160 0.000 1.119 59 M CB -1.715 30.956 32.600 0.118 0.000 1.377 59 M HN 0.295 nan 8.290 nan 0.000 0.415 60 N N 0.618 119.422 118.700 0.174 0.000 2.069 60 N HA -0.113 4.628 4.740 0.001 0.000 0.191 60 N C 1.616 177.222 175.510 0.160 0.000 1.031 60 N CA 2.009 55.174 53.050 0.192 0.000 0.852 60 N CB -0.065 38.526 38.487 0.173 0.000 1.018 60 N HN 0.190 nan 8.380 nan 0.000 0.423 61 S N -0.315 115.469 115.700 0.141 0.000 2.359 61 S HA -0.127 4.344 4.470 0.001 0.000 0.224 61 S C 1.643 176.322 174.600 0.130 0.000 1.035 61 S CA 1.032 59.304 58.200 0.120 0.000 1.018 61 S CB -0.635 62.630 63.200 0.109 0.000 0.876 61 S HN 0.480 nan 8.310 nan 0.000 0.448 62 F N 2.667 122.626 119.950 0.014 0.000 2.091 62 F HA -0.189 4.339 4.527 0.002 0.000 0.299 62 F C 2.135 177.916 175.800 -0.031 0.000 1.103 62 F CA 1.303 59.300 58.000 -0.004 0.000 1.228 62 F CB -0.699 38.295 39.000 -0.009 0.000 0.984 62 F HN -0.013 nan 8.300 nan 0.000 0.477 63 V N 0.818 120.619 119.914 -0.188 0.000 2.358 63 V HA -0.294 3.826 4.120 0.001 0.000 0.246 63 V C 2.263 178.159 176.094 -0.329 0.000 1.047 63 V CA 2.018 64.056 62.300 -0.437 0.000 1.035 63 V CB -0.888 30.596 31.823 -0.564 0.000 0.658 63 V HN 0.362 nan 8.190 nan 0.000 0.452 64 N N 0.313 118.938 118.700 -0.125 0.000 2.104 64 N HA -0.189 4.552 4.740 0.001 0.000 0.190 64 N C 1.667 177.192 175.510 0.024 0.000 1.024 64 N CA 1.833 54.892 53.050 0.016 0.000 0.853 64 N CB -0.415 38.117 38.487 0.075 0.000 1.008 64 N HN 0.556 nan 8.380 nan 0.000 0.424 65 D N 0.495 120.863 120.400 -0.053 0.000 2.078 65 D HA -0.072 4.568 4.640 0.001 0.000 0.193 65 D C 1.955 178.190 176.300 -0.109 0.000 0.990 65 D CA 0.767 54.733 54.000 -0.056 0.000 0.827 65 D CB -0.132 40.639 40.800 -0.049 0.000 0.975 65 D HN -0.064 nan 8.370 nan 0.000 0.451 66 V N 0.522 120.270 119.914 -0.275 0.000 2.392 66 V HA -0.210 3.911 4.120 0.001 0.000 0.249 66 V C 2.277 178.285 176.094 -0.143 0.000 1.059 66 V CA 1.700 63.835 62.300 -0.275 0.000 1.051 66 V CB -0.794 30.727 31.823 -0.503 0.000 0.658 66 V HN 0.227 nan 8.190 nan 0.000 0.455 67 F N 1.252 121.067 119.950 -0.225 0.000 2.069 67 F HA -0.230 4.298 4.527 0.001 0.000 0.298 67 F C 2.436 178.182 175.800 -0.089 0.000 1.113 67 F CA 2.355 60.272 58.000 -0.140 0.000 1.214 67 F CB -0.201 38.737 39.000 -0.103 0.000 0.978 67 F HN 0.166 nan 8.300 nan 0.000 0.474 68 E N -0.249 120.011 120.200 0.101 0.000 2.077 68 E HA -0.214 4.137 4.350 0.001 0.000 0.193 68 E C 2.343 178.890 176.600 -0.089 0.000 0.989 68 E CA 1.252 57.665 56.400 0.021 0.000 0.800 68 E CB -0.117 29.635 29.700 0.087 0.000 0.746 68 E HN 0.423 nan 8.360 nan 0.000 0.452 69 R N 0.251 120.699 120.500 -0.086 0.000 2.073 69 R HA -0.103 4.238 4.340 0.001 0.000 0.234 69 R C 2.434 178.658 176.300 -0.127 0.000 1.134 69 R CA 1.143 57.191 56.100 -0.087 0.000 0.952 69 R CB -0.365 29.893 30.300 -0.070 0.000 0.850 69 R HN 0.210 nan 8.270 nan 0.000 0.433 70 I N 0.654 121.117 120.570 -0.178 0.000 2.142 70 I HA -0.264 3.907 4.170 0.001 0.000 0.240 70 I C 2.676 178.648 176.117 -0.242 0.000 1.078 70 I CA 1.347 62.529 61.300 -0.196 0.000 1.343 70 I CB -0.434 37.441 38.000 -0.209 0.000 1.046 70 I HN 0.190 nan 8.210 nan 0.000 0.405 71 A N 0.834 123.424 122.820 -0.383 0.000 1.902 71 A HA -0.144 4.176 4.320 0.001 0.000 0.217 71 A C 2.426 179.883 177.584 -0.212 0.000 1.181 71 A CA 1.928 53.740 52.037 -0.375 0.000 0.623 71 A CB -1.509 17.128 19.000 -0.606 0.000 0.818 71 A HN 0.481 nan 8.150 nan 0.000 0.443 72 G N -0.582 108.118 108.800 -0.166 0.000 2.442 72 G HA2 -0.256 3.704 3.960 0.001 0.000 0.219 72 G HA3 -0.256 3.704 3.960 0.001 0.000 0.219 72 G C 1.472 176.315 174.900 -0.094 0.000 1.141 72 G CA 1.419 46.460 45.100 -0.098 0.000 0.763 72 G HN 0.582 nan 8.290 nan 0.000 0.554 73 E N 0.715 120.855 120.200 -0.100 0.000 2.107 73 E HA 0.143 4.494 4.350 0.001 0.000 0.191 73 E C 2.659 179.199 176.600 -0.100 0.000 0.982 73 E CA 1.222 57.574 56.400 -0.081 0.000 0.809 73 E CB -0.442 29.221 29.700 -0.062 0.000 0.756 73 E HN 0.272 nan 8.360 nan 0.000 0.459 74 A N -0.039 122.711 122.820 -0.116 0.000 1.930 74 A HA -0.143 4.178 4.320 0.001 0.000 0.217 74 A C 2.365 179.872 177.584 -0.130 0.000 1.175 74 A CA 1.745 53.711 52.037 -0.117 0.000 0.627 74 A CB -0.959 17.964 19.000 -0.129 0.000 0.815 74 A HN 0.325 nan 8.150 nan 0.000 0.443 75 S N -0.443 115.186 115.700 -0.119 0.000 2.353 75 S HA -0.236 4.235 4.470 0.001 0.000 0.222 75 S C 2.197 176.744 174.600 -0.088 0.000 1.035 75 S CA 1.683 59.833 58.200 -0.082 0.000 1.025 75 S CB -0.358 62.827 63.200 -0.024 0.000 0.902 75 S HN 0.605 nan 8.310 nan 0.000 0.440 76 R N 0.200 120.593 120.500 -0.180 0.000 2.094 76 R HA -0.081 4.260 4.340 0.001 0.000 0.239 76 R C 2.437 178.294 176.300 -0.738 0.000 1.137 76 R CA 1.964 57.773 56.100 -0.486 0.000 0.943 76 R CB -0.709 29.346 30.300 -0.408 0.000 0.850 76 R HN 0.426 nan 8.270 nan 0.000 0.433 77 L N -0.037 120.972 121.223 -0.356 0.000 1.990 77 L HA -0.285 4.056 4.340 0.001 0.000 0.213 77 L C 2.681 179.467 176.870 -0.139 0.000 1.072 77 L CA 1.637 56.380 54.840 -0.161 0.000 0.755 77 L CB -0.640 41.390 42.059 -0.049 0.000 0.889 77 L HN 0.319 nan 8.230 nan 0.000 0.432 78 A N -0.621 122.096 122.820 -0.172 0.000 1.873 78 A HA -0.298 4.023 4.320 0.001 0.000 0.218 78 A C 1.992 179.460 177.584 -0.194 0.000 1.193 78 A CA 2.182 54.108 52.037 -0.185 0.000 0.629 78 A CB -1.057 17.789 19.000 -0.256 0.000 0.826 78 A HN 0.510 nan 8.150 nan 0.000 0.447 79 H N -2.151 116.815 119.070 -0.173 0.000 2.319 79 H HA -0.165 4.392 4.556 0.001 0.000 0.299 79 H C 2.020 177.350 175.328 0.003 0.000 1.092 79 H CA 2.270 58.249 56.048 -0.114 0.000 1.302 79 H CB -0.318 29.352 29.762 -0.153 0.000 1.373 79 H HN 0.588 nan 8.280 nan 0.000 0.497 80 Y N 0.809 121.171 120.300 0.103 0.000 2.114 80 Y HA -0.208 4.343 4.550 0.001 0.000 0.282 80 Y C 1.820 177.737 175.900 0.028 0.000 1.165 80 Y CA 1.055 59.186 58.100 0.051 0.000 1.148 80 Y CB -0.598 37.880 38.460 0.030 0.000 0.972 80 Y HN 0.328 nan 8.280 nan 0.000 0.504 81 N N 0.537 119.335 118.700 0.163 0.000 2.362 81 N HA -0.007 4.733 4.740 0.001 0.000 0.204 81 N C -0.211 175.324 175.510 0.041 0.000 1.166 81 N CA 0.183 53.283 53.050 0.083 0.000 0.831 81 N CB -0.072 38.447 38.487 0.054 0.000 1.008 81 N HN 0.278 nan 8.380 nan 0.000 0.472 82 K N 0.733 121.161 120.400 0.047 0.000 3.148 82 K HA -0.181 4.140 4.320 0.001 0.000 0.267 82 K C -0.601 175.988 176.600 -0.019 0.000 0.996 82 K CA 0.674 56.975 56.287 0.024 0.000 0.737 82 K CB -0.569 31.951 32.500 0.033 0.000 1.308 82 K HN 0.166 nan 8.250 nan 0.000 0.470 83 R N -0.662 119.799 120.500 -0.065 0.000 2.803 83 R HA 0.326 4.667 4.340 0.001 0.000 0.276 83 R C 0.854 177.067 176.300 -0.145 0.000 0.978 83 R CA -0.693 55.356 56.100 -0.084 0.000 0.939 83 R CB 1.540 31.795 30.300 -0.075 0.000 1.179 83 R HN 0.156 nan 8.270 nan 0.000 0.472 84 S N -1.246 114.389 115.700 -0.108 0.000 2.540 84 S HA 0.099 4.569 4.470 0.001 0.000 0.218 84 S C 0.264 174.800 174.600 -0.106 0.000 0.977 84 S CA -0.239 57.890 58.200 -0.118 0.000 0.918 84 S CB 0.386 63.545 63.200 -0.068 0.000 0.806 84 S HN 0.510 nan 8.310 nan 0.000 0.496 85 T N 2.728 117.225 114.554 -0.095 0.000 2.786 85 T HA 0.506 4.857 4.350 0.001 0.000 0.283 85 T C -0.299 174.350 174.700 -0.084 0.000 0.992 85 T CA -0.436 61.620 62.100 -0.074 0.000 0.954 85 T CB 1.291 70.129 68.868 -0.049 0.000 0.934 85 T HN 0.189 nan 8.240 nan 0.000 0.440 86 I N 4.653 125.174 120.570 -0.082 0.000 2.329 86 I HA 0.162 4.333 4.170 0.001 0.000 0.295 86 I C 1.460 177.540 176.117 -0.063 0.000 1.109 86 I CA -0.264 60.986 61.300 -0.082 0.000 1.297 86 I CB 0.211 38.158 38.000 -0.090 0.000 1.433 86 I HN 0.737 nan 8.210 nan 0.000 0.509 87 T N 1.074 115.595 114.554 -0.056 0.000 2.888 87 T HA 0.178 4.529 4.350 0.001 0.000 0.283 87 T C 1.297 175.969 174.700 -0.047 0.000 1.013 87 T CA -0.102 61.972 62.100 -0.043 0.000 0.938 87 T CB 1.400 70.249 68.868 -0.032 0.000 1.298 87 T HN 0.518 nan 8.240 nan 0.000 0.580 88 S N -0.928 114.749 115.700 -0.038 0.000 2.489 88 S HA -0.004 4.466 4.470 0.001 0.000 0.228 88 S C 2.048 176.626 174.600 -0.035 0.000 0.995 88 S CA 0.210 58.386 58.200 -0.041 0.000 0.934 88 S CB -0.584 62.595 63.200 -0.035 0.000 0.771 88 S HN 0.734 nan 8.310 nan 0.000 0.522 89 R N 1.129 121.612 120.500 -0.029 0.000 2.092 89 R HA -0.031 4.310 4.340 0.001 0.000 0.231 89 R C 1.958 178.239 176.300 -0.031 0.000 1.119 89 R CA 1.555 57.640 56.100 -0.025 0.000 0.970 89 R CB -0.169 30.120 30.300 -0.019 0.000 0.864 89 R HN 0.364 nan 8.270 nan 0.000 0.440 90 E N 0.164 120.339 120.200 -0.043 0.000 2.106 90 E HA -0.131 4.220 4.350 0.001 0.000 0.192 90 E C 1.716 178.279 176.600 -0.062 0.000 0.984 90 E CA 0.859 57.227 56.400 -0.053 0.000 0.806 90 E CB -0.016 29.642 29.700 -0.071 0.000 0.750 90 E HN 0.264 nan 8.360 nan 0.000 0.458 91 I N 0.735 121.264 120.570 -0.068 0.000 2.315 91 I HA -0.231 3.940 4.170 0.001 0.000 0.248 91 I C 2.362 178.445 176.117 -0.057 0.000 1.117 91 I CA 1.308 62.562 61.300 -0.077 0.000 1.404 91 I CB -1.079 36.873 38.000 -0.080 0.000 1.071 91 I HN 0.247 nan 8.210 nan 0.000 0.419 92 Q N 0.717 120.492 119.800 -0.041 0.000 1.967 92 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 92 Q C 2.201 178.187 176.000 -0.023 0.000 0.985 92 Q CA 2.765 58.550 55.803 -0.029 0.000 0.839 92 Q CB -0.017 28.708 28.738 -0.021 0.000 0.906 92 Q HN 0.405 nan 8.270 nan 0.000 0.423 93 T N 1.016 115.558 114.554 -0.020 0.000 2.653 93 T HA -0.264 4.087 4.350 0.001 0.000 0.268 93 T C 1.796 176.487 174.700 -0.015 0.000 1.035 93 T CA 1.510 63.603 62.100 -0.012 0.000 1.154 93 T CB -0.616 68.249 68.868 -0.005 0.000 0.862 93 T HN 0.507 nan 8.240 nan 0.000 0.441 94 A N 0.862 123.664 122.820 -0.030 0.000 1.917 94 A HA -0.104 4.216 4.320 0.001 0.000 0.219 94 A C 2.625 180.189 177.584 -0.035 0.000 1.182 94 A CA 1.727 53.740 52.037 -0.039 0.000 0.633 94 A CB -1.111 17.847 19.000 -0.069 0.000 0.819 94 A HN 0.381 nan 8.150 nan 0.000 0.448 95 V N -0.137 119.756 119.914 -0.035 0.000 2.343 95 V HA -0.267 3.854 4.120 0.001 0.000 0.247 95 V C 2.651 178.739 176.094 -0.010 0.000 1.051 95 V CA 2.218 64.503 62.300 -0.026 0.000 1.036 95 V CB -0.795 31.015 31.823 -0.023 0.000 0.654 95 V HN 0.527 nan 8.190 nan 0.000 0.451 96 R N -0.361 120.134 120.500 -0.007 0.000 2.081 96 R HA -0.090 4.251 4.340 0.001 0.000 0.235 96 R C 2.214 178.516 176.300 0.003 0.000 1.131 96 R CA 1.369 57.469 56.100 0.000 0.000 0.960 96 R CB -0.424 29.876 30.300 0.000 0.000 0.856 96 R HN 0.415 nan 8.270 nan 0.000 0.436 97 L N 0.295 121.519 121.223 0.002 0.000 2.456 97 L HA -0.107 4.233 4.340 0.001 0.000 0.224 97 L C 1.916 178.789 176.870 0.005 0.000 1.148 97 L CA 0.638 55.482 54.840 0.007 0.000 0.825 97 L CB 0.045 42.111 42.059 0.011 0.000 0.937 97 L HN 0.197 nan 8.230 nan 0.000 0.450 98 L N -1.732 119.491 121.223 -0.000 0.000 2.902 98 L HA 0.301 4.642 4.340 0.001 0.000 0.254 98 L C 0.243 177.116 176.870 0.006 0.000 1.115 98 L CA 0.189 55.027 54.840 -0.002 0.000 0.947 98 L CB 0.798 42.846 42.059 -0.018 0.000 1.369 98 L HN -0.072 nan 8.230 nan 0.000 0.538 99 L N 1.513 122.742 121.223 0.010 0.000 2.295 99 L HA 0.438 4.779 4.340 0.001 0.000 0.285 99 L C -2.051 174.835 176.870 0.025 0.000 1.035 99 L CA -1.999 52.854 54.840 0.022 0.000 0.806 99 L CB 0.880 42.954 42.059 0.026 0.000 1.214 99 L HN -0.116 nan 8.230 nan 0.000 0.426 100 P HA -0.044 nan 4.420 nan 0.000 0.260 100 P C 0.985 178.305 177.300 0.033 0.000 1.185 100 P CA 0.555 63.672 63.100 0.029 0.000 0.763 100 P CB 0.778 32.496 31.700 0.029 0.000 0.776 101 G N 4.322 113.139 108.800 0.028 0.000 3.697 101 G HA2 -0.448 3.513 3.960 0.001 0.000 0.307 101 G HA3 -0.448 3.513 3.960 0.001 0.000 0.307 101 G C 1.416 176.344 174.900 0.046 0.000 1.169 101 G CA 1.624 46.742 45.100 0.031 0.000 1.169 101 G HN 0.543 nan 8.290 nan 0.000 1.307 102 E N -0.217 120.019 120.200 0.060 0.000 2.152 102 E HA 0.084 4.434 4.350 0.001 0.000 0.192 102 E C 2.442 179.137 176.600 0.160 0.000 0.983 102 E CA 0.812 57.275 56.400 0.105 0.000 0.818 102 E CB -0.294 29.465 29.700 0.099 0.000 0.758 102 E HN 0.357 nan 8.360 nan 0.000 0.467 103 L N -0.045 121.236 121.223 0.097 0.000 2.217 103 L HA 0.132 4.472 4.340 0.001 0.000 0.211 103 L C 2.032 178.960 176.870 0.097 0.000 1.107 103 L CA 1.669 56.562 54.840 0.088 0.000 0.783 103 L CB -0.736 41.354 42.059 0.053 0.000 0.919 103 L HN 0.228 nan 8.230 nan 0.000 0.442 104 A N -0.989 121.874 122.820 0.072 0.000 1.897 104 A HA -0.201 4.119 4.320 0.001 0.000 0.215 104 A C 2.413 180.026 177.584 0.047 0.000 1.181 104 A CA 1.559 53.625 52.037 0.049 0.000 0.620 104 A CB -0.444 18.574 19.000 0.029 0.000 0.821 104 A HN 0.385 nan 8.150 nan 0.000 0.443 105 K N -0.940 119.489 120.400 0.049 0.000 2.032 105 K HA -0.219 4.102 4.320 0.001 0.000 0.209 105 K C 1.975 178.550 176.600 -0.042 0.000 1.048 105 K CA 1.655 57.936 56.287 -0.011 0.000 0.927 105 K CB -0.369 32.107 32.500 -0.040 0.000 0.712 105 K HN 0.671 nan 8.250 nan 0.000 0.441 106 H N -0.408 118.666 119.070 0.006 0.000 2.357 106 H HA -0.075 4.482 4.556 0.001 0.000 0.301 106 H C 2.076 177.408 175.328 0.006 0.000 1.082 106 H CA 1.358 57.410 56.048 0.007 0.000 1.342 106 H CB -0.024 29.743 29.762 0.009 0.000 1.389 106 H HN 0.371 nan 8.280 nan 0.000 0.511 107 A N 0.810 123.707 122.820 0.128 0.000 1.883 107 A HA -0.136 4.185 4.320 0.001 0.000 0.217 107 A C 2.824 180.428 177.584 0.033 0.000 1.186 107 A CA 1.655 53.733 52.037 0.068 0.000 0.624 107 A CB -0.937 18.092 19.000 0.048 0.000 0.822 107 A HN 0.201 nan 8.150 nan 0.000 0.444 108 V N -0.123 119.801 119.914 0.018 0.000 2.332 108 V HA -0.243 3.877 4.120 0.001 0.000 0.248 108 V C 2.893 178.984 176.094 -0.004 0.000 1.055 108 V CA 2.412 64.712 62.300 -0.001 0.000 1.038 108 V CB -0.813 31.004 31.823 -0.010 0.000 0.651 108 V HN 0.740 nan 8.190 nan 0.000 0.450 109 S N -0.461 115.232 115.700 -0.011 0.000 2.348 109 S HA -0.237 4.233 4.470 0.001 0.000 0.221 109 S C 2.008 176.612 174.600 0.007 0.000 1.033 109 S CA 1.724 59.913 58.200 -0.018 0.000 1.010 109 S CB -0.319 62.847 63.200 -0.057 0.000 0.891 109 S HN 0.640 nan 8.310 nan 0.000 0.442 110 E N 0.627 120.843 120.200 0.028 0.000 2.118 110 E HA -0.076 4.274 4.350 0.001 0.000 0.195 110 E C 2.243 178.854 176.600 0.019 0.000 0.992 110 E CA 1.205 57.624 56.400 0.032 0.000 0.804 110 E CB -1.071 28.656 29.700 0.045 0.000 0.741 110 E HN 0.673 nan 8.360 nan 0.000 0.458 111 G N 0.695 109.502 108.800 0.010 0.000 2.404 111 G HA2 -0.230 3.731 3.960 0.001 0.000 0.215 111 G HA3 -0.230 3.731 3.960 0.001 0.000 0.215 111 G C 1.709 176.608 174.900 -0.000 0.000 1.174 111 G CA 1.356 46.455 45.100 -0.001 0.000 0.780 111 G HN 0.228 nan 8.290 nan 0.000 0.537 112 T N 0.453 115.008 114.554 0.001 0.000 2.759 112 T HA -0.103 4.248 4.350 0.001 0.000 0.269 112 T C 2.196 176.905 174.700 0.015 0.000 1.042 112 T CA 1.557 63.660 62.100 0.005 0.000 1.140 112 T CB -0.138 68.730 68.868 0.000 0.000 0.864 112 T HN 0.406 nan 8.240 nan 0.000 0.455 113 K N 1.133 121.543 120.400 0.016 0.000 2.026 113 K HA -0.050 4.271 4.320 0.001 0.000 0.208 113 K C 2.454 179.075 176.600 0.035 0.000 1.048 113 K CA 1.390 57.691 56.287 0.023 0.000 0.929 113 K CB -0.310 32.203 32.500 0.023 0.000 0.713 113 K HN 0.294 nan 8.250 nan 0.000 0.439 114 A N 0.492 123.331 122.820 0.031 0.000 2.014 114 A HA -0.019 4.301 4.320 0.001 0.000 0.218 114 A C 2.063 179.683 177.584 0.060 0.000 1.163 114 A CA 1.003 53.065 52.037 0.041 0.000 0.652 114 A CB -0.155 18.856 19.000 0.018 0.000 0.808 114 A HN 0.191 nan 8.150 nan 0.000 0.449 115 V N -0.532 119.406 119.914 0.040 0.000 3.041 115 V HA -0.123 3.997 4.120 0.001 0.000 0.260 115 V C 2.529 178.689 176.094 0.109 0.000 1.105 115 V CA 2.120 64.459 62.300 0.064 0.000 1.125 115 V CB -0.677 31.159 31.823 0.022 0.000 0.730 115 V HN 0.580 nan 8.190 nan 0.000 0.479 116 T N -0.205 114.396 114.554 0.077 0.000 2.706 116 T HA -0.147 4.204 4.350 0.001 0.000 0.255 116 T C 2.013 176.761 174.700 0.079 0.000 1.048 116 T CA 1.623 63.763 62.100 0.066 0.000 1.153 116 T CB -0.154 68.738 68.868 0.040 0.000 0.865 116 T HN 0.295 nan 8.240 nan 0.000 0.414 117 K N 0.653 121.101 120.400 0.080 0.000 2.127 117 K HA -0.172 4.149 4.320 0.001 0.000 0.208 117 K C 1.968 178.630 176.600 0.102 0.000 1.047 117 K CA 1.525 57.857 56.287 0.076 0.000 0.927 117 K CB -0.830 31.714 32.500 0.073 0.000 0.716 117 K HN 0.442 nan 8.250 nan 0.000 0.450 118 Y N 0.887 121.193 120.300 0.009 0.000 2.181 118 Y HA -0.219 4.331 4.550 0.001 0.000 0.288 118 Y C 1.946 177.850 175.900 0.007 0.000 1.146 118 Y CA 2.375 60.481 58.100 0.009 0.000 1.164 118 Y CB -0.553 37.913 38.460 0.009 0.000 0.982 118 Y HN 0.147 nan 8.280 nan 0.000 0.515 119 T N -0.938 113.647 114.554 0.051 0.000 2.701 119 T HA -0.147 4.204 4.350 0.001 0.000 0.263 119 T C 1.866 176.525 174.700 -0.068 0.000 1.040 119 T CA 1.720 63.801 62.100 -0.033 0.000 1.147 119 T CB -0.518 68.375 68.868 0.041 0.000 0.865 119 T HN 0.264 nan 8.240 nan 0.000 0.426 120 S N 1.321 117.005 115.700 -0.027 0.000 2.595 120 S HA 0.324 4.794 4.470 0.001 0.000 0.235 120 S C 0.845 175.418 174.600 -0.046 0.000 0.974 120 S CA -0.065 58.118 58.200 -0.028 0.000 0.942 120 S CB -0.381 62.816 63.200 -0.005 0.000 0.766 120 S HN 0.599 nan 8.310 nan 0.000 0.536 121 A N 1.415 124.185 122.820 -0.083 0.000 2.279 121 A HA 0.615 4.936 4.320 0.001 0.000 0.303 121 A C 0.435 177.947 177.584 -0.119 0.000 1.108 121 A CA -0.725 51.257 52.037 -0.092 0.000 0.830 121 A CB 0.387 19.328 19.000 -0.098 0.000 1.106 121 A HN 0.191 nan 8.150 nan 0.000 0.493 122 K N 0.000 120.349 120.400 -0.085 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 122 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543