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 3k3s_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXQYIKIHAL DNVAVALADL AEGTEVSVDN QTVTLRQDVA RGHKFALTDI DATA SEQUENCE AKGANVIKYG LPIGYALADI AAGEHVHAHN TRTNL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.852 174.900 -0.080 0.000 0.946 0 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 3 Y N -1.139 119.220 120.300 0.098 0.000 2.592 3 Y HA 0.784 5.333 4.550 -0.001 0.000 0.334 3 Y C -1.086 174.859 175.900 0.076 0.000 1.136 3 Y CA -1.337 56.849 58.100 0.143 0.000 1.042 3 Y CB 1.370 40.003 38.460 0.288 0.000 1.325 3 Y HN -0.041 nan 8.280 nan 0.000 0.457 4 I N 2.458 123.144 120.570 0.194 0.000 2.499 4 I HA 0.447 4.616 4.170 -0.001 0.000 0.288 4 I C -1.280 174.872 176.117 0.058 0.000 1.048 4 I CA -0.951 60.408 61.300 0.099 0.000 1.062 4 I CB 1.569 39.599 38.000 0.050 0.000 1.238 4 I HN 0.781 nan 8.210 nan 0.000 0.426 5 K N 7.395 127.828 120.400 0.054 0.000 2.264 5 K HA 0.384 4.704 4.320 -0.001 0.000 0.277 5 K C 0.357 176.962 176.600 0.007 0.000 1.067 5 K CA -0.387 55.893 56.287 -0.010 0.000 0.900 5 K CB 0.949 33.448 32.500 -0.001 0.000 1.124 5 K HN 0.732 nan 8.250 nan 0.000 0.469 6 I N 2.233 122.803 120.570 -0.001 0.000 2.286 6 I HA -0.117 4.053 4.170 -0.001 0.000 0.245 6 I C 1.161 177.340 176.117 0.104 0.000 1.104 6 I CA 0.762 62.096 61.300 0.057 0.000 1.397 6 I CB -0.104 37.944 38.000 0.079 0.000 1.072 6 I HN 0.608 nan 8.210 nan 0.000 0.417 7 H N -0.273 118.793 119.070 -0.007 0.000 2.768 7 H HA 0.412 4.968 4.556 -0.001 0.000 0.371 7 H C 0.469 175.791 175.328 -0.010 0.000 1.151 7 H CA -0.147 55.905 56.048 0.006 0.000 1.165 7 H CB 2.162 31.938 29.762 0.023 0.000 1.722 7 H HN -0.015 nan 8.280 nan 0.000 0.543 8 A N 4.094 126.793 122.820 -0.201 0.000 2.024 8 A HA -0.093 4.227 4.320 -0.001 0.000 0.220 8 A C 2.195 179.842 177.584 0.104 0.000 1.164 8 A CA 1.090 53.097 52.037 -0.051 0.000 0.643 8 A CB -0.457 18.465 19.000 -0.130 0.000 0.806 8 A HN 0.682 nan 8.150 nan 0.000 0.451 9 L N -0.330 121.095 121.223 0.335 0.000 2.395 9 L HA -0.017 4.323 4.340 -0.001 0.000 0.218 9 L C -0.097 176.815 176.870 0.070 0.000 1.130 9 L CA -0.173 54.775 54.840 0.179 0.000 0.826 9 L CB -0.426 41.721 42.059 0.146 0.000 0.941 9 L HN 0.216 nan 8.230 nan 0.000 0.451 10 D N 0.890 121.327 120.400 0.061 0.000 2.414 10 D HA -0.025 4.615 4.640 -0.001 0.000 0.242 10 D C 0.818 177.085 176.300 -0.054 0.000 1.129 10 D CA 0.201 54.181 54.000 -0.032 0.000 0.885 10 D CB 0.602 41.362 40.800 -0.066 0.000 1.198 10 D HN 0.165 nan 8.370 nan 0.000 0.437 11 N N -0.105 118.548 118.700 -0.079 0.000 2.214 11 N HA 0.049 4.789 4.740 -0.001 0.000 0.214 11 N C -0.361 175.074 175.510 -0.125 0.000 1.132 11 N CA -0.348 52.655 53.050 -0.078 0.000 0.856 11 N CB 0.176 38.633 38.487 -0.051 0.000 1.020 11 N HN 0.175 nan 8.380 nan 0.000 0.509 12 V N -4.064 115.740 119.914 -0.183 0.000 3.007 12 V HA 1.007 5.127 4.120 -0.001 0.000 0.311 12 V C -0.739 175.131 176.094 -0.372 0.000 1.120 12 V CA -1.368 60.761 62.300 -0.284 0.000 0.980 12 V CB 1.334 33.009 31.823 -0.247 0.000 1.033 12 V HN 0.205 nan 8.190 nan 0.000 0.429 13 A N 2.327 124.755 122.820 -0.653 0.000 2.380 13 A HA 0.916 5.235 4.320 -0.001 0.000 0.315 13 A C -0.755 176.523 177.584 -0.510 0.000 1.101 13 A CA -0.806 50.871 52.037 -0.599 0.000 0.771 13 A CB 2.042 20.606 19.000 -0.727 0.000 1.287 13 A HN 1.426 nan 8.150 nan 0.000 0.436 14 V N 1.739 121.557 119.914 -0.160 0.000 2.370 14 V HA 0.526 4.645 4.120 -0.001 0.000 0.279 14 V C 0.895 177.104 176.094 0.191 0.000 1.029 14 V CA -0.335 61.974 62.300 0.016 0.000 0.870 14 V CB 0.926 32.764 31.823 0.024 0.000 0.984 14 V HN 1.190 nan 8.190 nan 0.000 0.451 15 A N 5.469 128.478 122.820 0.316 0.000 2.548 15 A HA 0.341 4.660 4.320 -0.001 0.000 0.247 15 A C 0.797 178.482 177.584 0.167 0.000 1.067 15 A CA 0.153 52.379 52.037 0.315 0.000 0.757 15 A CB -0.070 19.086 19.000 0.260 0.000 0.996 15 A HN 0.925 nan 8.150 nan 0.000 0.504 16 L N 1.296 122.603 121.223 0.141 0.000 2.616 16 L HA 0.361 4.701 4.340 -0.001 0.000 0.229 16 L C 1.008 177.901 176.870 0.038 0.000 1.110 16 L CA 0.670 55.550 54.840 0.066 0.000 0.884 16 L CB -0.268 41.812 42.059 0.034 0.000 1.115 16 L HN 0.805 nan 8.230 nan 0.000 0.481 17 A N -1.186 121.663 122.820 0.048 0.000 2.583 17 A HA 0.524 4.843 4.320 -0.001 0.000 0.289 17 A C -1.444 176.150 177.584 0.017 0.000 1.151 17 A CA -0.681 51.369 52.037 0.020 0.000 0.695 17 A CB 0.976 19.985 19.000 0.014 0.000 1.290 17 A HN -0.062 nan 8.150 nan 0.000 0.419 18 D N 1.241 121.636 120.400 -0.008 0.000 2.383 18 D HA 0.436 5.076 4.640 -0.001 0.000 0.252 18 D C -0.543 175.747 176.300 -0.017 0.000 1.166 18 D CA 0.826 54.812 54.000 -0.025 0.000 0.879 18 D CB 0.541 41.320 40.800 -0.036 0.000 1.164 18 D HN 0.375 nan 8.370 nan 0.000 0.462 19 L N 1.584 122.789 121.223 -0.030 0.000 2.322 19 L HA 0.572 4.911 4.340 -0.001 0.000 0.281 19 L C 0.514 177.340 176.870 -0.073 0.000 1.014 19 L CA -1.152 53.658 54.840 -0.049 0.000 0.815 19 L CB 1.684 43.691 42.059 -0.086 0.000 1.247 19 L HN 0.288 nan 8.230 nan 0.000 0.421 20 A N 2.224 125.007 122.820 -0.063 0.000 2.371 20 A HA 0.215 4.535 4.320 -0.001 0.000 0.257 20 A C 0.156 177.692 177.584 -0.079 0.000 1.089 20 A CA -0.339 51.663 52.037 -0.060 0.000 0.794 20 A CB 0.405 19.380 19.000 -0.042 0.000 1.029 20 A HN 0.818 nan 8.150 nan 0.000 0.488 21 E N 0.637 120.797 120.200 -0.066 0.000 2.502 21 E HA 0.279 4.628 4.350 -0.001 0.000 0.261 21 E C 1.185 177.748 176.600 -0.060 0.000 0.974 21 E CA 1.055 57.416 56.400 -0.065 0.000 0.936 21 E CB -0.007 29.668 29.700 -0.043 0.000 0.926 21 E HN 1.510 nan 8.360 nan 0.000 0.459 22 G N 3.224 111.983 108.800 -0.069 0.000 2.213 22 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.236 22 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.236 22 G C 0.364 175.223 174.900 -0.070 0.000 0.991 22 G CA 0.191 45.256 45.100 -0.058 0.000 0.629 22 G HN 0.654 nan 8.290 nan 0.000 0.517 23 T N 1.683 116.180 114.554 -0.094 0.000 2.928 23 T HA 0.400 4.750 4.350 -0.001 0.000 0.305 23 T C 0.193 174.822 174.700 -0.119 0.000 1.035 23 T CA 0.571 62.613 62.100 -0.097 0.000 1.145 23 T CB 1.109 69.907 68.868 -0.117 0.000 0.963 23 T HN 0.390 nan 8.240 nan 0.000 0.545 24 E N 1.895 122.048 120.200 -0.079 0.000 2.113 24 E HA 0.406 4.756 4.350 -0.001 0.000 0.273 24 E C -0.749 175.797 176.600 -0.089 0.000 0.924 24 E CA -0.553 55.800 56.400 -0.079 0.000 0.764 24 E CB 1.311 30.990 29.700 -0.036 0.000 1.104 24 E HN 0.276 nan 8.360 nan 0.000 0.406 25 V N 2.484 122.293 119.914 -0.175 0.000 2.539 25 V HA 0.299 4.419 4.120 -0.001 0.000 0.292 25 V C 0.031 176.047 176.094 -0.129 0.000 1.045 25 V CA -0.423 61.681 62.300 -0.327 0.000 0.945 25 V CB 1.719 33.197 31.823 -0.575 0.000 0.993 25 V HN 0.597 nan 8.190 nan 0.000 0.464 26 S N 4.469 120.173 115.700 0.005 0.000 2.659 26 S HA 0.768 5.238 4.470 -0.001 0.000 0.312 26 S C -0.989 173.735 174.600 0.207 0.000 1.114 26 S CA -0.487 57.773 58.200 0.100 0.000 1.063 26 S CB 1.142 64.412 63.200 0.115 0.000 0.996 26 S HN 1.094 nan 8.310 nan 0.000 0.478 27 V N 1.509 121.500 119.914 0.128 0.000 2.888 27 V HA 0.689 4.809 4.120 -0.001 0.000 0.309 27 V C -0.031 176.108 176.094 0.075 0.000 1.114 27 V CA -0.816 61.573 62.300 0.148 0.000 0.940 27 V CB 1.168 33.077 31.823 0.144 0.000 1.021 27 V HN 0.779 nan 8.190 nan 0.000 0.426 28 D N 2.679 123.116 120.400 0.062 0.000 3.927 28 D HA -0.303 4.336 4.640 -0.001 0.000 0.142 28 D C 0.869 177.189 176.300 0.035 0.000 0.830 28 D CA 2.709 56.729 54.000 0.033 0.000 1.091 28 D CB -1.038 39.773 40.800 0.018 0.000 0.495 28 D HN 1.498 nan 8.370 nan 0.000 0.489 29 N N 0.936 119.652 118.700 0.025 0.000 2.610 29 N HA 0.391 5.130 4.740 -0.001 0.000 0.309 29 N C -0.189 175.335 175.510 0.022 0.000 1.536 29 N CA 0.109 53.174 53.050 0.025 0.000 0.954 29 N CB 0.447 38.944 38.487 0.018 0.000 1.310 29 N HN 0.319 nan 8.380 nan 0.000 0.502 30 Q N 0.365 120.182 119.800 0.027 0.000 2.342 30 Q HA 0.635 4.974 4.340 -0.001 0.000 0.267 30 Q C -0.806 175.206 176.000 0.019 0.000 1.038 30 Q CA -0.661 55.154 55.803 0.020 0.000 0.832 30 Q CB 1.918 30.665 28.738 0.016 0.000 1.323 30 Q HN 0.582 nan 8.270 nan 0.000 0.448 31 T N -0.545 114.016 114.554 0.012 0.000 2.991 31 T HA 0.677 5.027 4.350 -0.001 0.000 0.303 31 T C -1.315 173.385 174.700 0.000 0.000 1.015 31 T CA -0.702 61.399 62.100 0.002 0.000 1.007 31 T CB 1.341 70.211 68.868 0.004 0.000 1.034 31 T HN 0.393 nan 8.240 nan 0.000 0.446 32 V N 1.955 121.862 119.914 -0.012 0.000 3.114 32 V HA 0.817 4.936 4.120 -0.001 0.000 0.308 32 V C -1.118 174.944 176.094 -0.053 0.000 1.168 32 V CA -0.479 61.818 62.300 -0.004 0.000 1.015 32 V CB 2.670 34.526 31.823 0.056 0.000 1.050 32 V HN 1.143 nan 8.190 nan 0.000 0.433 33 T N 6.052 120.576 114.554 -0.050 0.000 2.772 33 T HA 0.518 4.868 4.350 -0.001 0.000 0.288 33 T C -0.232 174.409 174.700 -0.097 0.000 0.994 33 T CA -0.253 61.800 62.100 -0.078 0.000 0.951 33 T CB 0.724 69.564 68.868 -0.048 0.000 0.933 33 T HN 0.579 nan 8.240 nan 0.000 0.447 34 L N 3.671 124.790 121.223 -0.172 0.000 2.490 34 L HA 0.229 4.569 4.340 -0.001 0.000 0.274 34 L C 1.550 178.367 176.870 -0.088 0.000 1.201 34 L CA 0.192 54.922 54.840 -0.184 0.000 0.869 34 L CB 0.496 42.388 42.059 -0.279 0.000 1.123 34 L HN 0.629 nan 8.230 nan 0.000 0.484 35 R N 1.504 121.978 120.500 -0.043 0.000 2.362 35 R HA 0.095 4.434 4.340 -0.001 0.000 0.227 35 R C -0.218 176.079 176.300 -0.006 0.000 0.905 35 R CA 0.017 56.110 56.100 -0.013 0.000 1.067 35 R CB 0.434 30.743 30.300 0.015 0.000 1.078 35 R HN 0.654 nan 8.270 nan 0.000 0.516 36 Q N -0.118 119.672 119.800 -0.017 0.000 2.522 36 Q HA 0.201 4.541 4.340 -0.001 0.000 0.285 36 Q C -1.792 174.179 176.000 -0.048 0.000 0.982 36 Q CA -0.891 54.902 55.803 -0.016 0.000 0.805 36 Q CB 0.984 29.732 28.738 0.016 0.000 1.457 36 Q HN -0.201 nan 8.270 nan 0.000 0.394 37 D N 0.996 121.365 120.400 -0.051 0.000 2.458 37 D HA 0.288 4.928 4.640 -0.001 0.000 0.243 37 D C -0.452 175.795 176.300 -0.089 0.000 1.146 37 D CA 0.247 54.206 54.000 -0.067 0.000 0.877 37 D CB 0.979 41.746 40.800 -0.055 0.000 1.176 37 D HN 0.295 nan 8.370 nan 0.000 0.461 38 V N 1.979 121.838 119.914 -0.093 0.000 2.409 38 V HA 0.555 4.675 4.120 -0.001 0.000 0.291 38 V C 0.455 176.512 176.094 -0.061 0.000 1.020 38 V CA -1.018 61.232 62.300 -0.084 0.000 0.848 38 V CB 1.547 33.360 31.823 -0.016 0.000 0.990 38 V HN 0.681 nan 8.190 nan 0.000 0.430 39 A N 5.243 128.004 122.820 -0.098 0.000 2.351 39 A HA 0.610 4.929 4.320 -0.001 0.000 0.257 39 A C 0.565 178.048 177.584 -0.168 0.000 1.087 39 A CA -0.530 51.403 52.037 -0.174 0.000 0.798 39 A CB 0.247 19.058 19.000 -0.316 0.000 1.033 39 A HN 1.038 nan 8.150 nan 0.000 0.488 40 R N 0.676 121.103 120.500 -0.122 0.000 2.640 40 R HA 0.394 4.733 4.340 -0.001 0.000 0.270 40 R C 0.873 177.114 176.300 -0.098 0.000 1.024 40 R CA 0.510 56.576 56.100 -0.057 0.000 1.085 40 R CB -0.081 30.200 30.300 -0.031 0.000 0.963 40 R HN 1.957 nan 8.270 nan 0.000 0.426 41 G N 0.838 109.646 108.800 0.013 0.000 2.225 41 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.254 41 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.254 41 G C -0.025 174.986 174.900 0.184 0.000 0.988 41 G CA 0.442 45.582 45.100 0.066 0.000 0.625 41 G HN 0.861 nan 8.290 nan 0.000 0.527 42 H N 0.848 119.977 119.070 0.098 0.000 2.499 42 H HA 0.601 5.157 4.556 -0.000 0.000 0.352 42 H C 0.467 175.883 175.328 0.147 0.000 1.237 42 H CA -0.058 56.063 56.048 0.123 0.000 1.343 42 H CB 0.924 30.795 29.762 0.181 0.000 1.578 42 H HN 0.450 nan 8.280 nan 0.000 0.577 43 K N 0.943 121.517 120.400 0.290 0.000 2.385 43 K HA 0.444 4.764 4.320 -0.001 0.000 0.248 43 K C -1.531 175.237 176.600 0.280 0.000 0.955 43 K CA -0.839 55.535 56.287 0.145 0.000 0.816 43 K CB 2.073 34.527 32.500 -0.076 0.000 1.250 43 K HN 0.441 nan 8.250 nan 0.000 0.434 44 F N -1.022 118.973 119.950 0.075 0.000 2.577 44 F HA 0.753 5.279 4.527 -0.001 0.000 0.318 44 F C -0.677 175.128 175.800 0.008 0.000 1.065 44 F CA -1.437 56.601 58.000 0.064 0.000 0.929 44 F CB 1.289 40.320 39.000 0.052 0.000 1.237 44 F HN 0.658 nan 8.300 nan 0.000 0.468 45 A N 2.919 125.835 122.820 0.161 0.000 2.450 45 A HA 0.453 4.773 4.320 -0.001 0.000 0.255 45 A C 0.507 178.137 177.584 0.077 0.000 1.096 45 A CA -0.531 51.530 52.037 0.041 0.000 0.778 45 A CB 0.116 19.145 19.000 0.048 0.000 1.031 45 A HN 1.029 nan 8.150 nan 0.000 0.494 46 L N 1.706 122.914 121.223 -0.025 0.000 2.375 46 L HA 0.103 4.443 4.340 -0.001 0.000 0.215 46 L C 1.227 178.107 176.870 0.018 0.000 1.108 46 L CA 1.212 56.052 54.840 -0.001 0.000 0.830 46 L CB -0.276 41.745 42.059 -0.063 0.000 0.959 46 L HN 0.935 nan 8.230 nan 0.000 0.457 47 T N -5.391 109.168 114.554 0.008 0.000 2.841 47 T HA 0.323 4.673 4.350 -0.001 0.000 0.296 47 T C -0.835 173.871 174.700 0.011 0.000 1.166 47 T CA -1.026 61.079 62.100 0.009 0.000 1.007 47 T CB 2.012 70.880 68.868 -0.001 0.000 1.253 47 T HN -0.244 nan 8.240 nan 0.000 0.511 48 D N 0.786 121.193 120.400 0.011 0.000 2.443 48 D HA 0.327 4.967 4.640 -0.001 0.000 0.239 48 D C -0.212 176.089 176.300 0.002 0.000 1.136 48 D CA 0.311 54.316 54.000 0.009 0.000 0.879 48 D CB 0.434 41.239 40.800 0.009 0.000 1.195 48 D HN 0.524 nan 8.370 nan 0.000 0.443 49 I N 1.591 122.160 120.570 -0.000 0.000 2.439 49 I HA 0.333 4.503 4.170 -0.001 0.000 0.283 49 I C 0.288 176.405 176.117 0.001 0.000 1.023 49 I CA -0.909 60.389 61.300 -0.004 0.000 1.100 49 I CB 1.573 39.564 38.000 -0.015 0.000 1.238 49 I HN 0.277 nan 8.210 nan 0.000 0.445 50 A N 6.036 128.859 122.820 0.005 0.000 2.425 50 A HA 0.187 4.507 4.320 -0.001 0.000 0.242 50 A C 0.389 177.983 177.584 0.017 0.000 1.077 50 A CA -0.247 51.795 52.037 0.008 0.000 0.781 50 A CB 0.306 19.310 19.000 0.006 0.000 1.020 50 A HN 0.794 nan 8.150 nan 0.000 0.494 51 K N 0.476 120.887 120.400 0.018 0.000 2.504 51 K HA 0.191 4.511 4.320 -0.001 0.000 0.278 51 K C 1.278 177.903 176.600 0.041 0.000 1.025 51 K CA 1.374 57.681 56.287 0.033 0.000 1.093 51 K CB -0.330 32.184 32.500 0.023 0.000 0.873 51 K HN 1.658 nan 8.250 nan 0.000 0.483 52 G N 1.984 110.840 108.800 0.093 0.000 2.253 52 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.251 52 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.251 52 G C 0.163 175.095 174.900 0.053 0.000 0.998 52 G CA 0.113 45.246 45.100 0.055 0.000 0.621 52 G HN 0.969 nan 8.290 nan 0.000 0.524 53 A N 0.117 122.972 122.820 0.058 0.000 2.407 53 A HA 0.616 4.936 4.320 -0.001 0.000 0.248 53 A C 0.454 178.083 177.584 0.076 0.000 1.082 53 A CA 0.383 52.445 52.037 0.041 0.000 0.785 53 A CB 0.100 19.111 19.000 0.018 0.000 1.020 53 A HN 0.608 nan 8.150 nan 0.000 0.489 54 N N -0.263 118.470 118.700 0.054 0.000 2.441 54 N HA 0.311 5.050 4.740 -0.001 0.000 0.251 54 N C -0.589 174.931 175.510 0.017 0.000 1.242 54 N CA -0.064 53.021 53.050 0.058 0.000 0.898 54 N CB 0.686 39.190 38.487 0.028 0.000 1.100 54 N HN 0.393 nan 8.380 nan 0.000 0.443 55 V N 3.645 123.559 119.914 -0.001 0.000 2.465 55 V HA 0.244 4.363 4.120 -0.001 0.000 0.279 55 V C 0.126 176.187 176.094 -0.056 0.000 1.045 55 V CA -0.348 61.922 62.300 -0.050 0.000 0.938 55 V CB 0.731 32.503 31.823 -0.086 0.000 0.986 55 V HN 0.508 nan 8.190 nan 0.000 0.467 56 I N 5.367 125.892 120.570 -0.076 0.000 2.362 56 I HA 0.576 4.746 4.170 -0.001 0.000 0.289 56 I C -0.154 175.876 176.117 -0.146 0.000 0.994 56 I CA -0.399 60.850 61.300 -0.085 0.000 1.158 56 I CB 1.329 39.293 38.000 -0.059 0.000 1.315 56 I HN 0.648 nan 8.210 nan 0.000 0.451 57 K N 5.312 125.594 120.400 -0.196 0.000 2.523 57 K HA 0.363 4.682 4.320 -0.001 0.000 0.257 57 K C -0.900 175.482 176.600 -0.363 0.000 0.932 57 K CA -0.368 55.672 56.287 -0.412 0.000 0.812 57 K CB 1.719 33.815 32.500 -0.672 0.000 1.326 57 K HN 0.397 nan 8.250 nan 0.000 0.433 58 Y N 0.682 120.972 120.300 -0.017 0.000 4.851 58 Y HA -0.297 4.253 4.550 -0.001 0.000 0.235 58 Y C 0.897 176.712 175.900 -0.142 0.000 0.998 58 Y CA 1.250 59.342 58.100 -0.015 0.000 1.980 58 Y CB -2.226 36.219 38.460 -0.024 0.000 1.561 58 Y HN 1.055 nan 8.280 nan 0.000 0.585 59 G N -0.904 107.794 108.800 -0.170 0.000 2.176 59 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.253 59 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.253 59 G C -0.045 174.712 174.900 -0.238 0.000 0.979 59 G CA 0.138 44.911 45.100 -0.545 0.000 0.641 59 G HN 0.496 nan 8.290 nan 0.000 0.530 60 L N 1.483 122.661 121.223 -0.076 0.000 2.330 60 L HA 0.553 4.892 4.340 -0.001 0.000 0.271 60 L C -1.989 174.874 176.870 -0.011 0.000 1.013 60 L CA -2.555 52.274 54.840 -0.017 0.000 0.816 60 L CB 2.156 44.255 42.059 0.067 0.000 1.287 60 L HN -0.114 nan 8.230 nan 0.000 0.435 61 P HA 0.130 nan 4.420 nan 0.000 0.280 61 P C 0.299 177.616 177.300 0.029 0.000 1.300 61 P CA -0.072 63.032 63.100 0.008 0.000 0.785 61 P CB 0.589 32.297 31.700 0.012 0.000 0.874 62 I N 0.922 121.505 120.570 0.022 0.000 3.941 62 I HA 0.491 4.661 4.170 -0.001 0.000 0.321 62 I C 0.669 176.798 176.117 0.020 0.000 1.284 62 I CA 0.012 61.334 61.300 0.036 0.000 1.226 62 I CB 0.327 38.354 38.000 0.044 0.000 1.045 62 I HN 0.382 nan 8.210 nan 0.000 0.420 63 G N 0.707 109.519 108.800 0.021 0.000 2.356 63 G HA2 0.375 4.335 3.960 -0.001 0.000 0.281 63 G HA3 0.375 4.335 3.960 -0.001 0.000 0.281 63 G C -1.923 173.027 174.900 0.083 0.000 1.246 63 G CA -0.171 44.941 45.100 0.019 0.000 0.889 63 G HN 0.384 nan 8.290 nan 0.000 0.486 64 Y N -1.977 118.300 120.300 -0.038 0.000 2.625 64 Y HA 0.854 5.404 4.550 0.000 0.000 0.338 64 Y C -0.037 175.831 175.900 -0.053 0.000 1.123 64 Y CA -1.266 56.809 58.100 -0.042 0.000 1.046 64 Y CB 1.127 39.568 38.460 -0.032 0.000 1.299 64 Y HN 1.265 nan 8.280 nan 0.000 0.464 65 A N 2.251 125.132 122.820 0.103 0.000 2.363 65 A HA 0.481 4.801 4.320 -0.001 0.000 0.270 65 A C 0.316 177.945 177.584 0.074 0.000 1.121 65 A CA -0.704 51.333 52.037 0.001 0.000 0.800 65 A CB 0.142 19.147 19.000 0.007 0.000 1.052 65 A HN 0.976 nan 8.150 nan 0.000 0.493 66 L N 0.867 122.071 121.223 -0.032 0.000 2.418 66 L HA 0.245 4.585 4.340 -0.001 0.000 0.218 66 L C 1.097 177.979 176.870 0.020 0.000 1.125 66 L CA 1.095 55.942 54.840 0.012 0.000 0.835 66 L CB -0.361 41.666 42.059 -0.053 0.000 0.953 66 L HN 0.838 nan 8.230 nan 0.000 0.454 67 A N -1.471 121.348 122.820 -0.002 0.000 2.599 67 A HA 0.401 4.720 4.320 -0.001 0.000 0.290 67 A C -1.444 176.138 177.584 -0.003 0.000 1.101 67 A CA -0.793 51.245 52.037 0.002 0.000 0.674 67 A CB 0.751 19.748 19.000 -0.005 0.000 1.277 67 A HN -0.071 nan 8.150 nan 0.000 0.419 68 D N 0.909 121.310 120.400 0.003 0.000 2.487 68 D HA 0.317 4.957 4.640 -0.001 0.000 0.243 68 D C -0.322 175.977 176.300 -0.002 0.000 1.154 68 D CA 1.228 55.229 54.000 0.003 0.000 0.876 68 D CB 0.324 41.128 40.800 0.007 0.000 1.161 68 D HN 0.390 nan 8.370 nan 0.000 0.478 69 I N 1.526 122.094 120.570 -0.005 0.000 2.433 69 I HA 0.409 4.579 4.170 -0.001 0.000 0.292 69 I C 0.350 176.474 176.117 0.012 0.000 1.001 69 I CA -0.984 60.315 61.300 -0.002 0.000 1.119 69 I CB 1.818 39.805 38.000 -0.022 0.000 1.289 69 I HN 0.263 nan 8.210 nan 0.000 0.438 70 A N 4.510 127.346 122.820 0.026 0.000 2.293 70 A HA 0.780 5.100 4.320 -0.001 0.000 0.302 70 A C 0.323 177.933 177.584 0.043 0.000 1.119 70 A CA -0.500 51.555 52.037 0.030 0.000 0.823 70 A CB 0.789 19.807 19.000 0.030 0.000 1.097 70 A HN 0.850 nan 8.150 nan 0.000 0.491 71 A N 0.338 123.182 122.820 0.039 0.000 2.567 71 A HA 0.453 4.772 4.320 -0.001 0.000 0.240 71 A C 1.571 179.198 177.584 0.072 0.000 1.053 71 A CA 0.963 53.033 52.037 0.055 0.000 0.755 71 A CB -0.841 18.182 19.000 0.039 0.000 0.978 71 A HN 2.752 nan 8.150 nan 0.000 0.507 72 G N 1.512 110.388 108.800 0.127 0.000 2.175 72 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.244 72 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.244 72 G C 0.091 175.058 174.900 0.111 0.000 0.982 72 G CA 0.472 45.636 45.100 0.108 0.000 0.641 72 G HN 0.881 nan 8.290 nan 0.000 0.527 73 E N 0.315 120.597 120.200 0.137 0.000 2.349 73 E HA 0.295 4.645 4.350 -0.001 0.000 0.265 73 E C 0.400 177.159 176.600 0.265 0.000 1.064 73 E CA -0.692 55.808 56.400 0.166 0.000 0.886 73 E CB 0.490 30.271 29.700 0.136 0.000 1.036 73 E HN 0.462 nan 8.360 nan 0.000 0.413 74 H N 1.813 120.991 119.070 0.180 0.000 3.070 74 H HA 0.033 4.589 4.556 -0.000 0.000 0.313 74 H C -0.900 174.574 175.328 0.245 0.000 0.997 74 H CA -0.336 55.849 56.048 0.229 0.000 1.438 74 H CB 0.412 30.296 29.762 0.204 0.000 1.455 74 H HN 0.052 nan 8.280 nan 0.000 0.575 75 V N 7.482 127.430 119.914 0.055 0.000 2.334 75 V HA 0.208 4.327 4.120 -0.001 0.000 0.281 75 V C -0.029 175.893 176.094 -0.288 0.000 1.016 75 V CA -0.317 61.889 62.300 -0.156 0.000 0.832 75 V CB 0.955 32.716 31.823 -0.103 0.000 0.999 75 V HN 0.820 nan 8.190 nan 0.000 0.439 76 H N 3.062 121.867 119.070 -0.442 0.000 3.480 76 H HA 0.547 5.102 4.556 -0.001 0.000 0.302 76 H C 1.007 176.186 175.328 -0.248 0.000 1.623 76 H CA 0.071 55.936 56.048 -0.305 0.000 1.183 76 H CB 1.662 31.208 29.762 -0.360 0.000 1.766 76 H HN 0.358 nan 8.280 nan 0.000 0.726 77 A N 0.380 123.262 122.820 0.102 0.000 2.168 77 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 77 A C 1.662 179.216 177.584 -0.051 0.000 1.152 77 A CA 1.518 53.535 52.037 -0.033 0.000 0.716 77 A CB -0.949 18.006 19.000 -0.075 0.000 0.794 77 A HN 0.688 nan 8.150 nan 0.000 0.465 78 H N 0.266 119.261 119.070 -0.126 0.000 2.462 78 H HA -0.025 4.532 4.556 0.000 0.000 0.292 78 H C 0.666 175.948 175.328 -0.077 0.000 1.049 78 H CA 1.396 57.389 56.048 -0.092 0.000 1.334 78 H CB -0.226 29.489 29.762 -0.079 0.000 1.404 78 H HN 0.628 nan 8.280 nan 0.000 0.544 79 N N 0.331 118.642 118.700 -0.649 0.000 2.167 79 N HA 0.034 4.774 4.740 -0.001 0.000 0.234 79 N C -0.369 174.951 175.510 -0.316 0.000 1.312 79 N CA 0.361 53.148 53.050 -0.439 0.000 0.861 79 N CB 0.653 38.843 38.487 -0.494 0.000 1.217 79 N HN 0.398 nan 8.380 nan 0.000 0.504 80 T N -2.781 111.588 114.554 -0.309 0.000 2.868 80 T HA 0.560 4.909 4.350 -0.001 0.000 0.306 80 T C -1.183 173.325 174.700 -0.320 0.000 1.224 80 T CA -0.916 61.004 62.100 -0.301 0.000 1.012 80 T CB 2.717 71.430 68.868 -0.259 0.000 1.221 80 T HN 0.160 nan 8.240 nan 0.000 0.499 81 R N 0.733 120.924 120.500 -0.514 0.000 2.494 81 R HA 0.603 4.942 4.340 -0.001 0.000 0.305 81 R C -0.795 175.283 176.300 -0.370 0.000 0.959 81 R CA -0.439 55.392 56.100 -0.448 0.000 0.864 81 R CB 1.505 31.469 30.300 -0.559 0.000 1.159 81 R HN 0.812 nan 8.270 nan 0.000 0.446 82 T N 3.248 117.697 114.554 -0.173 0.000 2.856 82 T HA 0.218 4.568 4.350 -0.001 0.000 0.292 82 T C 0.257 174.935 174.700 -0.036 0.000 0.980 82 T CA -0.436 61.613 62.100 -0.084 0.000 1.091 82 T CB 0.673 69.523 68.868 -0.031 0.000 0.936 82 T HN 0.517 nan 8.240 nan 0.000 0.503 83 N N 2.580 121.286 118.700 0.009 0.000 2.291 83 N HA 0.263 5.002 4.740 -0.001 0.000 0.244 83 N C -0.052 175.482 175.510 0.040 0.000 1.216 83 N CA -0.097 52.981 53.050 0.047 0.000 0.879 83 N CB 0.307 38.853 38.487 0.099 0.000 1.167 83 N HN 0.487 nan 8.380 nan 0.000 0.515 84 L N 0.000 121.242 121.223 0.032 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 84 L CA 0.000 54.858 54.840 0.029 0.000 0.813 84 L CB 0.000 42.080 42.059 0.035 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502