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 2pkd_1_D DATA FIRST_RESID 5 DATA SEQUENCE EIFTVNGILG ESVTFPVNIQ EPRQVKIIAW TSKTSVAYVT PGDSETAPVV DATA SEQUENCE TVTHRNYYER IHALGPNYNL VISDLRMEDA GDYKADINTQ ADPYTTTKRY DATA SEQUENCE NLQIYRR 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.614 176.600 0.023 0.000 1.382 5 E CA 0.000 56.409 56.400 0.015 0.000 0.976 5 E CB 0.000 29.716 29.700 0.026 0.000 0.812 6 I N 2.431 123.024 120.570 0.039 0.000 2.315 6 I HA 0.333 4.503 4.170 0.000 0.000 0.291 6 I C -0.145 176.032 176.117 0.100 0.000 1.006 6 I CA -0.670 60.669 61.300 0.065 0.000 1.265 6 I CB 0.571 38.617 38.000 0.076 0.000 1.387 6 I HN 0.385 nan 8.210 nan 0.000 0.475 7 F N 5.979 125.929 119.950 -0.001 0.000 2.471 7 F HA 0.179 4.706 4.527 -0.000 0.000 0.365 7 F C 0.688 176.580 175.800 0.153 0.000 1.095 7 F CA 0.053 58.095 58.000 0.070 0.000 1.174 7 F CB 0.579 39.627 39.000 0.079 0.000 1.105 7 F HN 0.377 nan 8.300 nan 0.000 0.535 8 T N 6.202 120.563 114.554 -0.322 0.000 2.794 8 T HA 0.362 4.713 4.350 0.000 0.000 0.296 8 T C -0.425 174.117 174.700 -0.264 0.000 0.949 8 T CA -0.324 61.670 62.100 -0.176 0.000 1.101 8 T CB 0.851 69.634 68.868 -0.142 0.000 0.905 8 T HN 0.300 nan 8.240 nan 0.000 0.516 9 V N 5.645 125.543 119.914 -0.026 0.000 2.448 9 V HA 0.385 4.505 4.120 0.000 0.000 0.295 9 V C -0.176 175.883 176.094 -0.059 0.000 1.025 9 V CA -1.063 61.207 62.300 -0.049 0.000 0.859 9 V CB 1.739 33.455 31.823 -0.179 0.000 0.988 9 V HN 0.800 nan 8.190 nan 0.000 0.431 10 N N 3.250 121.936 118.700 -0.023 0.000 2.430 10 N HA 0.678 5.418 4.740 0.000 0.000 0.292 10 N C -0.001 175.525 175.510 0.027 0.000 1.051 10 N CA -0.147 52.946 53.050 0.072 0.000 0.917 10 N CB 2.582 41.150 38.487 0.134 0.000 1.164 10 N HN 0.826 nan 8.380 nan 0.000 0.484 11 G N 0.233 109.073 108.800 0.066 0.000 2.730 11 G HA2 0.658 4.618 3.960 0.000 0.000 0.289 11 G HA3 0.658 4.618 3.960 0.000 0.000 0.289 11 G C -1.129 173.826 174.900 0.093 0.000 1.341 11 G CA -0.335 44.783 45.100 0.030 0.000 0.932 11 G HN 0.348 nan 8.290 nan 0.000 0.481 12 I N 0.484 121.088 120.570 0.058 0.000 2.362 12 I HA 0.297 4.467 4.170 0.000 0.000 0.289 12 I C 0.057 176.202 176.117 0.047 0.000 0.994 12 I CA -0.801 60.542 61.300 0.071 0.000 1.158 12 I CB 1.652 39.682 38.000 0.051 0.000 1.315 12 I HN 0.349 nan 8.210 nan 0.000 0.451 13 L N 7.326 128.577 121.223 0.046 0.000 2.720 13 L HA 0.149 4.489 4.340 0.000 0.000 0.289 13 L C 1.343 178.229 176.870 0.027 0.000 1.232 13 L CA 1.851 56.709 54.840 0.029 0.000 0.915 13 L CB -0.444 41.629 42.059 0.024 0.000 1.184 13 L HN 0.933 nan 8.230 nan 0.000 0.491 14 G N 2.329 111.144 108.800 0.025 0.000 2.253 14 G HA2 -0.250 3.710 3.960 0.000 0.000 0.251 14 G HA3 -0.250 3.710 3.960 0.000 0.000 0.251 14 G C 0.529 175.444 174.900 0.024 0.000 0.998 14 G CA 0.419 45.533 45.100 0.023 0.000 0.621 14 G HN 0.622 nan 8.290 nan 0.000 0.524 15 E N -0.172 120.043 120.200 0.024 0.000 2.664 15 E HA 0.671 5.021 4.350 0.000 0.000 0.245 15 E C -0.190 176.423 176.600 0.022 0.000 1.016 15 E CA -0.438 55.973 56.400 0.018 0.000 0.963 15 E CB 1.036 30.743 29.700 0.012 0.000 1.360 15 E HN 0.146 nan 8.360 nan 0.000 0.472 16 S N 0.075 115.779 115.700 0.007 0.000 2.608 16 S HA 0.486 4.956 4.470 0.000 0.000 0.291 16 S C -1.029 173.560 174.600 -0.018 0.000 1.146 16 S CA -0.657 57.546 58.200 0.005 0.000 1.043 16 S CB 1.668 64.858 63.200 -0.016 0.000 1.037 16 S HN 0.246 nan 8.310 nan 0.000 0.520 17 V N 2.241 122.135 119.914 -0.033 0.000 2.841 17 V HA 0.603 4.723 4.120 0.000 0.000 0.310 17 V C -0.896 175.131 176.094 -0.112 0.000 1.090 17 V CA -0.373 61.864 62.300 -0.105 0.000 0.930 17 V CB 2.483 34.192 31.823 -0.190 0.000 1.014 17 V HN 0.915 nan 8.190 nan 0.000 0.425 18 T N 6.608 121.085 114.554 -0.129 0.000 2.767 18 T HA 0.564 4.914 4.350 0.000 0.000 0.284 18 T C -0.651 173.944 174.700 -0.176 0.000 0.973 18 T CA 0.121 62.175 62.100 -0.077 0.000 0.996 18 T CB 0.623 69.474 68.868 -0.029 0.000 0.927 18 T HN 0.393 nan 8.240 nan 0.000 0.456 19 F N 5.391 125.207 119.950 -0.224 0.000 2.420 19 F HA 0.330 4.857 4.527 0.000 0.000 0.352 19 F C -1.626 174.102 175.800 -0.121 0.000 1.108 19 F CA -2.372 55.456 58.000 -0.287 0.000 1.162 19 F CB 1.054 39.673 39.000 -0.635 0.000 1.118 19 F HN 0.287 nan 8.300 nan 0.000 0.510 20 P HA 0.117 nan 4.420 nan 0.000 0.282 20 P C -0.042 177.382 177.300 0.206 0.000 1.262 20 P CA 0.034 63.171 63.100 0.062 0.000 0.773 20 P CB 2.122 33.732 31.700 -0.151 0.000 0.879 21 V N 2.952 122.990 119.914 0.207 0.000 3.219 21 V HA 0.047 4.167 4.120 0.000 0.000 0.240 21 V C 0.761 176.940 176.094 0.141 0.000 1.222 21 V CA 0.312 62.760 62.300 0.246 0.000 1.181 21 V CB -1.400 30.621 31.823 0.330 0.000 0.941 21 V HN 0.604 nan 8.190 nan 0.000 0.471 22 N N 0.391 119.164 118.700 0.122 0.000 2.735 22 N HA -0.190 4.550 4.740 0.000 0.000 0.248 22 N C -0.167 175.392 175.510 0.081 0.000 1.083 22 N CA 0.099 53.196 53.050 0.079 0.000 0.703 22 N CB -1.220 37.290 38.487 0.039 0.000 1.005 22 N HN 0.453 nan 8.380 nan 0.000 0.550 23 I N 0.994 121.637 120.570 0.121 0.000 2.742 23 I HA -0.170 4.000 4.170 0.000 0.000 0.287 23 I C 1.794 177.961 176.117 0.084 0.000 1.186 23 I CA 0.528 61.890 61.300 0.103 0.000 1.417 23 I CB 0.719 38.816 38.000 0.161 0.000 1.377 23 I HN 0.303 nan 8.210 nan 0.000 0.556 24 Q N 4.663 124.492 119.800 0.048 0.000 1.994 24 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 24 Q C 0.005 176.028 176.000 0.039 0.000 0.976 24 Q CA 1.482 57.306 55.803 0.036 0.000 0.828 24 Q CB 0.385 29.133 28.738 0.017 0.000 0.894 24 Q HN 0.481 nan 8.270 nan 0.000 0.432 25 E N 0.709 120.928 120.200 0.031 0.000 2.400 25 E HA 0.155 4.505 4.350 0.000 0.000 0.232 25 E C -2.113 174.516 176.600 0.048 0.000 0.988 25 E CA -1.681 54.739 56.400 0.032 0.000 0.823 25 E CB 1.084 30.792 29.700 0.013 0.000 1.246 25 E HN 0.339 nan 8.360 nan 0.000 0.441 26 P HA -0.107 nan 4.420 nan 0.000 0.225 26 P C 0.640 178.032 177.300 0.153 0.000 1.156 26 P CA 0.633 63.831 63.100 0.164 0.000 0.787 26 P CB 0.382 32.225 31.700 0.239 0.000 0.802 27 R N -0.138 120.420 120.500 0.098 0.000 2.339 27 R HA 0.060 4.400 4.340 0.000 0.000 0.199 27 R C 1.905 178.233 176.300 0.047 0.000 1.018 27 R CA 0.605 56.753 56.100 0.080 0.000 1.036 27 R CB -1.704 28.631 30.300 0.059 0.000 0.899 27 R HN 0.321 nan 8.270 nan 0.000 0.473 28 Q N 0.179 119.995 119.800 0.027 0.000 2.392 28 Q HA 0.174 4.515 4.340 0.000 0.000 0.203 28 Q C -0.411 175.571 176.000 -0.030 0.000 0.917 28 Q CA -0.014 55.788 55.803 -0.001 0.000 0.939 28 Q CB 0.803 29.532 28.738 -0.015 0.000 1.063 28 Q HN 0.105 nan 8.270 nan 0.000 0.516 29 V N 2.076 121.957 119.914 -0.054 0.000 2.446 29 V HA -0.037 4.083 4.120 0.000 0.000 0.276 29 V C 0.742 176.786 176.094 -0.083 0.000 1.030 29 V CA 0.558 62.769 62.300 -0.148 0.000 1.033 29 V CB 1.009 32.580 31.823 -0.421 0.000 0.993 29 V HN 0.238 nan 8.190 nan 0.000 0.477 30 K N 4.508 124.864 120.400 -0.075 0.000 2.078 30 K HA 0.400 4.720 4.320 0.000 0.000 0.203 30 K C 0.352 176.922 176.600 -0.049 0.000 1.043 30 K CA 0.796 57.058 56.287 -0.041 0.000 0.960 30 K CB 0.491 32.972 32.500 -0.032 0.000 0.761 30 K HN 0.606 nan 8.250 nan 0.000 0.448 31 I N 0.103 120.622 120.570 -0.085 0.000 2.785 31 I HA 0.267 4.437 4.170 0.000 0.000 0.293 31 I C -1.987 174.071 176.117 -0.098 0.000 1.446 31 I CA -0.759 60.503 61.300 -0.063 0.000 1.028 31 I CB 1.656 39.598 38.000 -0.097 0.000 1.349 31 I HN -0.065 nan 8.210 nan 0.000 0.438 32 I N 6.931 127.471 120.570 -0.050 0.000 2.389 32 I HA 0.620 4.790 4.170 0.000 0.000 0.288 32 I C 0.002 176.097 176.117 -0.036 0.000 0.999 32 I CA -0.639 60.588 61.300 -0.121 0.000 1.129 32 I CB 1.851 39.769 38.000 -0.137 0.000 1.288 32 I HN 0.623 nan 8.210 nan 0.000 0.444 33 A N 6.521 129.264 122.820 -0.129 0.000 2.249 33 A HA 0.567 4.887 4.320 0.000 0.000 0.314 33 A C -1.466 176.034 177.584 -0.140 0.000 1.290 33 A CA -0.303 51.720 52.037 -0.024 0.000 0.893 33 A CB 0.230 19.218 19.000 -0.020 0.000 1.165 33 A HN 0.729 nan 8.150 nan 0.000 0.530 34 W N 1.788 123.094 121.300 0.009 0.000 2.417 34 W HA 0.563 5.223 4.660 0.000 0.000 0.317 34 W C 0.522 177.011 176.519 -0.049 0.000 1.121 34 W CA 0.310 57.632 57.345 -0.039 0.000 1.208 34 W CB 2.206 31.598 29.460 -0.113 0.000 1.253 34 W HN 0.810 nan 8.180 nan 0.000 0.533 35 T N -0.627 114.042 114.554 0.192 0.000 2.883 35 T HA 0.761 5.111 4.350 0.000 0.000 0.301 35 T C -0.581 174.107 174.700 -0.021 0.000 1.158 35 T CA -0.692 61.448 62.100 0.065 0.000 1.007 35 T CB 2.205 71.093 68.868 0.032 0.000 1.186 35 T HN 0.301 nan 8.240 nan 0.000 0.499 36 S N -0.619 114.988 115.700 -0.156 0.000 4.344 36 S HA 0.423 4.893 4.470 0.000 0.000 0.236 36 S C 1.052 175.536 174.600 -0.193 0.000 1.105 36 S CA -0.591 57.393 58.200 -0.360 0.000 1.634 36 S CB 0.437 63.192 63.200 -0.742 0.000 1.220 36 S HN 0.752 nan 8.310 nan 0.000 0.740 37 K N 0.757 121.039 120.400 -0.196 0.000 2.147 37 K HA -0.012 4.308 4.320 0.000 0.000 0.205 37 K C 0.757 177.299 176.600 -0.097 0.000 1.049 37 K CA 1.587 57.805 56.287 -0.114 0.000 0.936 37 K CB -0.244 32.193 32.500 -0.106 0.000 0.722 37 K HN 0.697 nan 8.250 nan 0.000 0.446 38 T N -3.448 111.037 114.554 -0.115 0.000 2.858 38 T HA 0.331 4.681 4.350 0.000 0.000 0.285 38 T C 0.105 174.796 174.700 -0.014 0.000 1.052 38 T CA -1.026 61.014 62.100 -0.101 0.000 1.009 38 T CB 1.716 70.330 68.868 -0.423 0.000 1.241 38 T HN -0.171 nan 8.240 nan 0.000 0.542 39 S N -0.210 115.533 115.700 0.071 0.000 2.569 39 S HA 0.274 4.745 4.470 0.000 0.000 0.274 39 S C 0.941 175.603 174.600 0.102 0.000 1.353 39 S CA -0.558 57.706 58.200 0.107 0.000 1.023 39 S CB 0.642 63.945 63.200 0.172 0.000 0.876 39 S HN 0.597 nan 8.310 nan 0.000 0.540 40 V N 0.553 120.492 119.914 0.041 0.000 3.264 40 V HA 0.652 4.772 4.120 0.000 0.000 0.217 40 V C 0.386 176.455 176.094 -0.041 0.000 1.236 40 V CA 0.843 63.045 62.300 -0.162 0.000 1.287 40 V CB -0.272 31.318 31.823 -0.388 0.000 1.241 40 V HN 0.972 nan 8.190 nan 0.000 0.518 41 A N -0.457 122.394 122.820 0.051 0.000 2.567 41 A HA 0.707 5.027 4.320 0.000 0.000 0.291 41 A C -1.829 175.890 177.584 0.225 0.000 1.048 41 A CA -0.443 51.627 52.037 0.055 0.000 0.661 41 A CB 0.834 19.786 19.000 -0.079 0.000 1.288 41 A HN 0.626 nan 8.150 nan 0.000 0.424 42 Y N -0.975 119.405 120.300 0.133 0.000 2.587 42 Y HA 0.868 5.418 4.550 0.000 0.000 0.337 42 Y C -0.806 175.191 175.900 0.163 0.000 1.065 42 Y CA -1.481 56.713 58.100 0.156 0.000 1.126 42 Y CB 1.750 40.267 38.460 0.095 0.000 1.279 42 Y HN 0.527 nan 8.280 nan 0.000 0.489 43 V N 2.023 122.212 119.914 0.460 0.000 2.525 43 V HA 0.586 4.706 4.120 0.000 0.000 0.299 43 V C -0.430 175.879 176.094 0.358 0.000 1.034 43 V CA -0.394 62.126 62.300 0.367 0.000 0.863 43 V CB 1.323 33.399 31.823 0.421 0.000 0.999 43 V HN 1.061 nan 8.190 nan 0.000 0.423 44 T N 2.648 117.410 114.554 0.347 0.000 2.924 44 T HA 0.711 5.061 4.350 0.000 0.000 0.291 44 T C -3.054 171.826 174.700 0.301 0.000 1.045 44 T CA -2.512 59.751 62.100 0.271 0.000 1.015 44 T CB 2.292 71.303 68.868 0.238 0.000 1.103 44 T HN 0.415 nan 8.240 nan 0.000 0.496 45 P HA 0.248 nan 4.420 nan 0.000 0.264 45 P C 0.355 177.741 177.300 0.144 0.000 1.179 45 P CA 0.242 63.485 63.100 0.237 0.000 0.763 45 P CB 0.238 32.047 31.700 0.182 0.000 0.806 46 G N 1.428 110.286 108.800 0.097 0.000 3.008 46 G HA2 0.151 4.112 3.960 0.000 0.000 0.181 46 G HA3 0.151 4.112 3.960 0.000 0.000 0.181 46 G C 0.466 175.393 174.900 0.045 0.000 1.309 46 G CA -0.265 44.873 45.100 0.063 0.000 1.009 46 G HN 0.259 nan 8.290 nan 0.000 0.584 47 D N -0.786 119.632 120.400 0.031 0.000 2.170 47 D HA -0.066 4.575 4.640 0.000 0.000 0.193 47 D C 1.738 178.050 176.300 0.020 0.000 1.004 47 D CA 1.902 55.915 54.000 0.022 0.000 0.860 47 D CB 0.199 41.007 40.800 0.014 0.000 0.931 47 D HN 0.198 nan 8.370 nan 0.000 0.448 48 S N -1.934 113.774 115.700 0.014 0.000 3.362 48 S HA 0.345 4.815 4.470 0.000 0.000 0.235 48 S C 0.331 174.937 174.600 0.009 0.000 1.026 48 S CA -0.520 57.684 58.200 0.007 0.000 1.257 48 S CB 0.728 63.926 63.200 -0.004 0.000 1.187 48 S HN -0.022 nan 8.310 nan 0.000 0.660 49 E N -0.412 119.785 120.200 -0.005 0.000 2.606 49 E HA 0.138 4.488 4.350 0.000 0.000 0.224 49 E C 0.543 177.107 176.600 -0.059 0.000 0.930 49 E CA 0.442 56.834 56.400 -0.013 0.000 1.125 49 E CB 0.774 30.478 29.700 0.007 0.000 1.123 49 E HN 0.685 nan 8.360 nan 0.000 0.522 50 T N -2.084 112.438 114.554 -0.052 0.000 3.105 50 T HA 0.414 4.764 4.350 0.000 0.000 0.253 50 T C 0.668 175.322 174.700 -0.076 0.000 1.047 50 T CA -0.018 62.041 62.100 -0.068 0.000 0.944 50 T CB 0.738 69.582 68.868 -0.040 0.000 1.016 50 T HN 0.022 nan 8.240 nan 0.000 0.544 51 A N 2.104 124.882 122.820 -0.071 0.000 3.317 51 A HA 0.675 4.995 4.320 0.000 0.000 0.307 51 A C -2.981 174.578 177.584 -0.042 0.000 1.003 51 A CA -1.369 50.639 52.037 -0.049 0.000 0.882 51 A CB 0.399 19.387 19.000 -0.020 0.000 1.136 51 A HN 0.267 nan 8.150 nan 0.000 0.488 52 P HA 0.208 nan 4.420 nan 0.000 0.268 52 P C -0.161 177.166 177.300 0.045 0.000 1.208 52 P CA 0.152 63.244 63.100 -0.013 0.000 0.777 52 P CB 0.900 32.545 31.700 -0.091 0.000 0.875 53 V N 3.401 123.373 119.914 0.098 0.000 2.427 53 V HA 0.218 4.338 4.120 0.000 0.000 0.286 53 V C 0.193 176.324 176.094 0.061 0.000 1.034 53 V CA -0.484 61.855 62.300 0.066 0.000 0.893 53 V CB 1.775 33.642 31.823 0.074 0.000 0.982 53 V HN 0.206 nan 8.190 nan 0.000 0.452 54 V N 4.136 124.042 119.914 -0.013 0.000 2.398 54 V HA 0.440 4.561 4.120 0.000 0.000 0.286 54 V C 0.224 176.193 176.094 -0.208 0.000 1.026 54 V CA -0.268 61.983 62.300 -0.082 0.000 0.868 54 V CB 1.874 33.651 31.823 -0.077 0.000 0.982 54 V HN 0.952 nan 8.190 nan 0.000 0.443 55 T N 4.552 118.835 114.554 -0.452 0.000 2.791 55 T HA 0.454 4.805 4.350 0.000 0.000 0.288 55 T C -0.162 174.331 174.700 -0.346 0.000 0.999 55 T CA -0.346 61.435 62.100 -0.531 0.000 0.952 55 T CB 1.383 69.623 68.868 -1.047 0.000 0.938 55 T HN 0.330 nan 8.240 nan 0.000 0.444 56 V N 4.047 123.898 119.914 -0.104 0.000 2.583 56 V HA 0.318 4.438 4.120 0.000 0.000 0.287 56 V C 1.439 177.644 176.094 0.185 0.000 1.051 56 V CA -0.197 62.145 62.300 0.070 0.000 1.010 56 V CB 1.139 33.088 31.823 0.210 0.000 0.988 56 V HN 1.112 nan 8.190 nan 0.000 0.478 57 T N -0.595 114.079 114.554 0.200 0.000 3.145 57 T HA 0.240 4.590 4.350 0.000 0.000 0.281 57 T C 0.088 174.927 174.700 0.232 0.000 1.003 57 T CA -0.067 62.164 62.100 0.219 0.000 0.901 57 T CB -0.249 68.741 68.868 0.202 0.000 1.112 57 T HN 0.698 nan 8.240 nan 0.000 0.535 58 H N 1.188 120.305 119.070 0.078 0.000 2.947 58 H HA 0.330 4.886 4.556 0.000 0.000 0.354 58 H C 1.066 176.099 175.328 -0.492 0.000 1.085 58 H CA -0.517 55.481 56.048 -0.083 0.000 1.253 58 H CB 2.252 32.038 29.762 0.041 0.000 1.757 58 H HN 0.157 nan 8.280 nan 0.000 0.523 59 R N 2.889 122.851 120.500 -0.896 0.000 2.133 59 R HA -0.200 4.140 4.340 0.000 0.000 0.247 59 R C 0.638 176.583 176.300 -0.592 0.000 1.151 59 R CA 2.072 57.398 56.100 -1.292 0.000 0.971 59 R CB -0.234 29.696 30.300 -0.617 0.000 0.866 59 R HN 0.349 nan 8.270 nan 0.000 0.447 60 N N -0.081 118.540 118.700 -0.131 0.000 2.334 60 N HA -0.184 4.556 4.740 0.000 0.000 0.187 60 N C 0.555 175.786 175.510 -0.464 0.000 1.016 60 N CA 1.349 54.213 53.050 -0.310 0.000 0.879 60 N CB -0.126 38.046 38.487 -0.524 0.000 0.965 60 N HN 0.524 nan 8.380 nan 0.000 0.438 61 Y N -1.347 118.897 120.300 -0.092 0.000 2.481 61 Y HA 0.230 4.781 4.550 0.000 0.000 0.247 61 Y C 0.044 175.970 175.900 0.044 0.000 1.151 61 Y CA -0.641 57.441 58.100 -0.031 0.000 1.238 61 Y CB -0.102 38.344 38.460 -0.023 0.000 1.179 61 Y HN -0.046 nan 8.280 nan 0.000 0.524 62 Y N 1.856 122.214 120.300 0.095 0.000 2.811 62 Y HA -0.142 4.408 4.550 0.000 0.000 0.334 62 Y C 1.028 176.939 175.900 0.018 0.000 1.247 62 Y CA 0.121 58.244 58.100 0.040 0.000 1.526 62 Y CB 0.246 38.717 38.460 0.019 0.000 1.284 62 Y HN 0.343 nan 8.280 nan 0.000 0.586 63 E N 0.026 120.319 120.200 0.155 0.000 3.680 63 E HA -0.316 4.034 4.350 0.000 0.000 0.309 63 E C 0.549 177.172 176.600 0.038 0.000 0.793 63 E CA 1.112 57.555 56.400 0.071 0.000 1.083 63 E CB -0.577 29.172 29.700 0.082 0.000 1.548 63 E HN 0.664 nan 8.360 nan 0.000 0.456 64 R N -0.028 120.471 120.500 -0.001 0.000 2.472 64 R HA 0.246 4.587 4.340 0.000 0.000 0.279 64 R C 0.067 176.166 176.300 -0.336 0.000 0.953 64 R CA -0.036 56.047 56.100 -0.029 0.000 1.088 64 R CB 0.967 31.331 30.300 0.107 0.000 1.197 64 R HN 0.006 nan 8.270 nan 0.000 0.536 65 I N 1.893 122.098 120.570 -0.609 0.000 2.465 65 I HA 0.327 4.498 4.170 0.000 0.000 0.291 65 I C -0.203 175.408 176.117 -0.843 0.000 1.014 65 I CA -0.718 60.202 61.300 -0.634 0.000 1.093 65 I CB 1.489 39.291 38.000 -0.331 0.000 1.267 65 I HN 0.103 nan 8.210 nan 0.000 0.431 66 H N 4.000 123.017 119.070 -0.089 0.000 2.895 66 H HA 0.805 5.361 4.556 0.000 0.000 0.373 66 H C -0.924 174.355 175.328 -0.081 0.000 1.174 66 H CA -1.013 54.995 56.048 -0.066 0.000 1.144 66 H CB 2.481 32.215 29.762 -0.046 0.000 1.793 66 H HN 0.648 nan 8.280 nan 0.000 0.551 67 A N 2.498 125.350 122.820 0.053 0.000 2.365 67 A HA 0.602 4.922 4.320 0.000 0.000 0.318 67 A C -0.707 176.871 177.584 -0.010 0.000 1.091 67 A CA -0.793 51.258 52.037 0.023 0.000 0.763 67 A CB 1.135 20.165 19.000 0.049 0.000 1.248 67 A HN 0.547 nan 8.150 nan 0.000 0.442 68 L N 2.254 123.459 121.223 -0.031 0.000 2.289 68 L HA 0.599 4.939 4.340 0.000 0.000 0.285 68 L C 0.976 177.758 176.870 -0.147 0.000 1.049 68 L CA -0.585 54.218 54.840 -0.061 0.000 0.804 68 L CB 1.552 43.594 42.059 -0.029 0.000 1.195 68 L HN 0.846 nan 8.230 nan 0.000 0.428 69 G N 1.996 110.701 108.800 -0.158 0.000 2.528 69 G HA2 0.460 4.420 3.960 0.000 0.000 0.289 69 G HA3 0.460 4.420 3.960 0.000 0.000 0.289 69 G C -1.858 172.974 174.900 -0.113 0.000 1.192 69 G CA -0.933 44.041 45.100 -0.210 0.000 0.921 69 G HN 0.541 nan 8.290 nan 0.000 0.512 70 P HA 0.046 nan 4.420 nan 0.000 0.257 70 P C 0.264 177.514 177.300 -0.084 0.000 1.325 70 P CA 0.143 63.174 63.100 -0.114 0.000 0.850 70 P CB 0.136 31.817 31.700 -0.031 0.000 1.324 71 N N -1.404 117.262 118.700 -0.057 0.000 2.282 71 N HA -0.075 4.665 4.740 0.000 0.000 0.185 71 N C 0.204 175.851 175.510 0.229 0.000 1.099 71 N CA -0.530 52.574 53.050 0.090 0.000 0.878 71 N CB -0.868 37.661 38.487 0.070 0.000 0.993 71 N HN -0.102 nan 8.380 nan 0.000 0.481 72 Y N -1.254 119.095 120.300 0.081 0.000 4.729 72 Y HA -0.283 4.267 4.550 0.000 0.000 0.239 72 Y C -0.513 175.486 175.900 0.164 0.000 1.043 72 Y CA 0.156 58.330 58.100 0.122 0.000 2.045 72 Y CB -2.560 35.978 38.460 0.130 0.000 1.599 72 Y HN 0.139 nan 8.280 nan 0.000 0.655 73 N N 1.398 120.223 118.700 0.209 0.000 2.356 73 N HA 0.197 4.938 4.740 0.000 0.000 0.252 73 N C -0.144 175.427 175.510 0.101 0.000 1.241 73 N CA 0.138 53.287 53.050 0.165 0.000 0.861 73 N CB 0.644 39.185 38.487 0.091 0.000 1.075 73 N HN 0.280 nan 8.380 nan 0.000 0.461 74 L N 2.210 123.444 121.223 0.017 0.000 2.322 74 L HA 0.474 4.814 4.340 0.000 0.000 0.279 74 L C -0.830 175.995 176.870 -0.076 0.000 1.036 74 L CA -0.665 54.058 54.840 -0.195 0.000 0.807 74 L CB 1.670 43.233 42.059 -0.826 0.000 1.226 74 L HN 0.239 nan 8.230 nan 0.000 0.433 75 V N 5.726 125.623 119.914 -0.029 0.000 2.448 75 V HA 0.470 4.590 4.120 0.000 0.000 0.295 75 V C -0.117 176.035 176.094 0.096 0.000 1.025 75 V CA -0.516 61.828 62.300 0.073 0.000 0.859 75 V CB 1.591 33.487 31.823 0.120 0.000 0.988 75 V HN 0.539 nan 8.190 nan 0.000 0.431 76 I N 4.430 125.048 120.570 0.079 0.000 2.339 76 I HA 0.493 4.663 4.170 0.000 0.000 0.290 76 I C 0.528 176.729 176.117 0.139 0.000 0.994 76 I CA -0.019 61.330 61.300 0.083 0.000 1.191 76 I CB 1.825 39.866 38.000 0.068 0.000 1.343 76 I HN 0.752 nan 8.210 nan 0.000 0.458 77 S N 2.155 117.986 115.700 0.217 0.000 2.747 77 S HA 0.434 4.904 4.470 0.000 0.000 0.300 77 S C -0.422 174.255 174.600 0.130 0.000 1.121 77 S CA -0.788 57.520 58.200 0.180 0.000 0.995 77 S CB 1.246 64.591 63.200 0.241 0.000 1.113 77 S HN 0.732 nan 8.310 nan 0.000 0.547 78 D N -0.111 120.341 120.400 0.087 0.000 2.740 78 D HA -0.148 4.492 4.640 0.000 0.000 0.231 78 D C -0.590 175.745 176.300 0.057 0.000 1.194 78 D CA 0.613 54.650 54.000 0.062 0.000 0.673 78 D CB -1.959 38.878 40.800 0.061 0.000 0.995 78 D HN 0.541 nan 8.370 nan 0.000 0.411 79 L N -0.149 121.108 121.223 0.056 0.000 2.525 79 L HA 0.132 4.472 4.340 0.000 0.000 0.278 79 L C 1.392 178.283 176.870 0.036 0.000 1.218 79 L CA 0.531 55.405 54.840 0.056 0.000 0.878 79 L CB 0.284 42.373 42.059 0.050 0.000 1.127 79 L HN 0.123 nan 8.230 nan 0.000 0.492 80 R N 2.789 123.309 120.500 0.033 0.000 2.787 80 R HA 0.374 4.714 4.340 0.000 0.000 0.271 80 R C 0.607 176.913 176.300 0.009 0.000 0.993 80 R CA -1.084 55.022 56.100 0.010 0.000 0.993 80 R CB 1.198 31.491 30.300 -0.013 0.000 1.155 80 R HN 0.484 nan 8.270 nan 0.000 0.486 81 M N 0.996 120.592 119.600 -0.007 0.000 2.195 81 M HA -0.152 4.328 4.480 0.000 0.000 0.260 81 M C 0.876 177.172 176.300 -0.006 0.000 1.066 81 M CA 1.836 57.125 55.300 -0.018 0.000 1.089 81 M CB -0.634 31.949 32.600 -0.028 0.000 1.377 81 M HN 0.591 nan 8.290 nan 0.000 0.411 82 E N -0.053 120.144 120.200 -0.006 0.000 2.502 82 E HA -0.075 4.275 4.350 0.000 0.000 0.194 82 E C 1.276 177.895 176.600 0.031 0.000 1.062 82 E CA 0.317 56.713 56.400 -0.007 0.000 0.867 82 E CB -0.204 29.472 29.700 -0.039 0.000 0.888 82 E HN 0.377 nan 8.360 nan 0.000 0.510 83 D N 0.701 121.149 120.400 0.080 0.000 2.310 83 D HA -0.033 4.607 4.640 0.000 0.000 0.212 83 D C 0.752 177.245 176.300 0.322 0.000 0.965 83 D CA 0.542 54.678 54.000 0.228 0.000 0.879 83 D CB -0.167 40.777 40.800 0.239 0.000 0.921 83 D HN 0.179 nan 8.370 nan 0.000 0.510 84 A N 0.135 123.064 122.820 0.183 0.000 2.455 84 A HA 0.458 4.778 4.320 0.000 0.000 0.244 84 A C 1.227 178.943 177.584 0.221 0.000 1.099 84 A CA 0.760 52.907 52.037 0.183 0.000 0.786 84 A CB -0.132 18.900 19.000 0.053 0.000 1.051 84 A HN 0.390 nan 8.150 nan 0.000 0.508 85 G N -0.135 108.799 108.800 0.223 0.000 2.500 85 G HA2 0.042 4.002 3.960 0.000 0.000 0.209 85 G HA3 0.042 4.002 3.960 0.000 0.000 0.209 85 G C -0.988 174.092 174.900 0.300 0.000 1.283 85 G CA -0.062 45.147 45.100 0.181 0.000 0.960 85 G HN 0.917 nan 8.290 nan 0.000 0.528 86 D N 0.367 120.869 120.400 0.171 0.000 2.304 86 D HA 0.615 5.256 4.640 0.000 0.000 0.250 86 D C -0.384 176.018 176.300 0.170 0.000 1.107 86 D CA 0.657 54.795 54.000 0.229 0.000 0.885 86 D CB 0.743 41.618 40.800 0.124 0.000 1.192 86 D HN 0.342 nan 8.370 nan 0.000 0.436 87 Y N 0.704 121.189 120.300 0.308 0.000 2.536 87 Y HA 0.431 4.981 4.550 0.000 0.000 0.347 87 Y C 0.363 176.486 175.900 0.371 0.000 1.000 87 Y CA -0.959 57.331 58.100 0.317 0.000 1.051 87 Y CB 2.015 40.661 38.460 0.310 0.000 1.259 87 Y HN 0.117 nan 8.280 nan 0.000 0.468 88 K N 1.237 121.884 120.400 0.413 0.000 2.501 88 K HA 0.907 5.227 4.320 0.000 0.000 0.252 88 K C -1.935 174.642 176.600 -0.037 0.000 0.934 88 K CA -0.615 55.789 56.287 0.196 0.000 0.797 88 K CB 1.707 34.254 32.500 0.078 0.000 1.270 88 K HN 0.734 nan 8.250 nan 0.000 0.431 89 A N 3.228 125.845 122.820 -0.339 0.000 2.330 89 A HA 0.455 4.775 4.320 0.000 0.000 0.313 89 A C -1.472 175.836 177.584 -0.460 0.000 1.124 89 A CA -0.758 50.750 52.037 -0.883 0.000 0.774 89 A CB 0.989 18.983 19.000 -1.677 0.000 1.198 89 A HN 0.741 nan 8.150 nan 0.000 0.465 90 D N 2.713 122.890 120.400 -0.371 0.000 2.427 90 D HA 0.371 5.011 4.640 0.000 0.000 0.226 90 D C -0.594 175.572 176.300 -0.223 0.000 1.076 90 D CA 0.287 54.153 54.000 -0.222 0.000 0.849 90 D CB 1.235 41.950 40.800 -0.141 0.000 1.052 90 D HN 0.439 nan 8.370 nan 0.000 0.515 91 I N 2.913 123.365 120.570 -0.198 0.000 2.301 91 I HA 0.083 4.253 4.170 0.000 0.000 0.292 91 I C 0.527 176.567 176.117 -0.128 0.000 1.046 91 I CA -0.362 60.827 61.300 -0.185 0.000 1.282 91 I CB 0.437 38.333 38.000 -0.174 0.000 1.409 91 I HN -0.026 nan 8.210 nan 0.000 0.484 92 N N 5.895 124.525 118.700 -0.117 0.000 2.422 92 N HA 0.330 5.071 4.740 0.000 0.000 0.266 92 N C -0.274 175.198 175.510 -0.064 0.000 1.007 92 N CA -0.258 52.752 53.050 -0.066 0.000 0.941 92 N CB 1.853 40.308 38.487 -0.053 0.000 1.115 92 N HN 0.564 nan 8.380 nan 0.000 0.492 93 T N -1.097 113.438 114.554 -0.031 0.000 2.950 93 T HA 0.236 4.586 4.350 0.000 0.000 0.288 93 T C 0.504 175.222 174.700 0.031 0.000 1.035 93 T CA -0.787 61.293 62.100 -0.034 0.000 1.028 93 T CB 1.969 70.793 68.868 -0.073 0.000 1.109 93 T HN 0.313 nan 8.240 nan 0.000 0.514 94 Q N 0.300 120.110 119.800 0.017 0.000 2.294 94 Q HA 0.533 4.873 4.340 0.000 0.000 0.256 94 Q C -0.291 175.742 176.000 0.056 0.000 0.907 94 Q CA -0.283 55.554 55.803 0.055 0.000 0.954 94 Q CB -0.338 28.417 28.738 0.029 0.000 1.102 94 Q HN 0.869 nan 8.270 nan 0.000 0.429 95 A N -0.119 122.698 122.820 -0.005 0.000 2.586 95 A HA 0.189 4.509 4.320 0.000 0.000 0.296 95 A C -1.519 175.679 177.584 -0.643 0.000 1.040 95 A CA -1.044 50.881 52.037 -0.187 0.000 0.701 95 A CB 0.605 19.531 19.000 -0.124 0.000 1.277 95 A HN 0.259 nan 8.150 nan 0.000 0.413 96 D N 1.474 121.248 120.400 -1.045 0.000 2.629 96 D HA 0.219 4.859 4.640 0.000 0.000 0.228 96 D C -1.141 174.837 176.300 -0.537 0.000 1.127 96 D CA 0.441 53.755 54.000 -1.143 0.000 0.855 96 D CB 0.785 41.257 40.800 -0.548 0.000 1.180 96 D HN 0.246 nan 8.370 nan 0.000 0.484 97 P HA 0.115 nan 4.420 nan 0.000 0.257 97 P C -0.363 176.819 177.300 -0.198 0.000 1.325 97 P CA 0.094 63.002 63.100 -0.320 0.000 0.850 97 P CB 0.067 31.701 31.700 -0.110 0.000 1.324 98 Y N -3.112 117.163 120.300 -0.042 0.000 2.845 98 Y HA -0.255 4.295 4.550 0.001 0.000 0.477 98 Y C 0.278 176.142 175.900 -0.060 0.000 1.293 98 Y CA 1.603 59.674 58.100 -0.048 0.000 2.510 98 Y CB -2.368 36.067 38.460 -0.042 0.000 0.938 98 Y HN -0.034 nan 8.280 nan 0.000 0.515 99 T N 1.302 115.897 114.554 0.068 0.000 2.881 99 T HA 0.586 4.936 4.350 0.000 0.000 0.291 99 T C -0.435 174.242 174.700 -0.038 0.000 0.990 99 T CA -0.453 61.646 62.100 -0.002 0.000 0.976 99 T CB 2.276 71.142 68.868 -0.002 0.000 0.970 99 T HN 0.076 nan 8.240 nan 0.000 0.438 100 T N 2.984 117.496 114.554 -0.070 0.000 2.807 100 T HA 0.565 4.915 4.350 0.000 0.000 0.279 100 T C -0.157 174.483 174.700 -0.101 0.000 0.993 100 T CA -0.496 61.556 62.100 -0.080 0.000 0.970 100 T CB 1.291 70.108 68.868 -0.086 0.000 0.950 100 T HN 0.498 nan 8.240 nan 0.000 0.441 101 T N 4.870 119.368 114.554 -0.092 0.000 2.779 101 T HA 0.414 4.764 4.350 0.000 0.000 0.280 101 T C -0.282 174.345 174.700 -0.121 0.000 0.987 101 T CA -0.855 61.179 62.100 -0.110 0.000 0.966 101 T CB 0.735 69.555 68.868 -0.081 0.000 0.933 101 T HN 0.326 nan 8.240 nan 0.000 0.442 102 K N 3.427 123.732 120.400 -0.159 0.000 2.244 102 K HA 0.505 4.826 4.320 0.000 0.000 0.260 102 K C -0.224 176.213 176.600 -0.271 0.000 0.951 102 K CA -0.803 55.343 56.287 -0.235 0.000 0.826 102 K CB 2.384 34.748 32.500 -0.227 0.000 1.108 102 K HN 0.397 nan 8.250 nan 0.000 0.433 103 R N 2.209 122.521 120.500 -0.313 0.000 2.460 103 R HA 0.425 4.765 4.340 0.000 0.000 0.303 103 R C -0.918 175.244 176.300 -0.229 0.000 0.968 103 R CA -0.618 55.410 56.100 -0.119 0.000 0.889 103 R CB 1.017 31.310 30.300 -0.011 0.000 1.123 103 R HN 0.509 nan 8.270 nan 0.000 0.455 104 Y N 0.138 120.652 120.300 0.356 0.000 2.576 104 Y HA 0.324 4.874 4.550 0.000 0.000 0.346 104 Y C 0.041 176.175 175.900 0.390 0.000 1.018 104 Y CA -1.004 57.367 58.100 0.453 0.000 1.050 104 Y CB 2.030 40.903 38.460 0.688 0.000 1.280 104 Y HN 0.443 nan 8.280 nan 0.000 0.474 105 N N 2.340 121.316 118.700 0.459 0.000 2.483 105 N HA 0.264 5.004 4.740 0.000 0.000 0.267 105 N C -2.069 173.607 175.510 0.276 0.000 0.998 105 N CA -0.432 52.823 53.050 0.341 0.000 0.918 105 N CB 1.334 39.940 38.487 0.199 0.000 1.215 105 N HN 0.620 nan 8.380 nan 0.000 0.500 106 L N 3.202 124.618 121.223 0.322 0.000 2.305 106 L HA 0.412 4.752 4.340 0.000 0.000 0.281 106 L C -0.647 176.294 176.870 0.117 0.000 1.085 106 L CA 0.137 55.069 54.840 0.153 0.000 0.813 106 L CB 1.017 43.147 42.059 0.118 0.000 1.157 106 L HN 0.478 nan 8.230 nan 0.000 0.436 107 Q N 5.513 125.340 119.800 0.045 0.000 2.353 107 Q HA 0.526 4.866 4.340 0.000 0.000 0.268 107 Q C -1.188 174.745 176.000 -0.112 0.000 1.045 107 Q CA -0.489 55.291 55.803 -0.039 0.000 0.811 107 Q CB 2.862 31.603 28.738 0.004 0.000 1.305 107 Q HN 0.541 nan 8.270 nan 0.000 0.447 108 I N 3.069 123.464 120.570 -0.291 0.000 2.406 108 I HA 0.393 4.563 4.170 0.000 0.000 0.290 108 I C -0.661 175.162 176.117 -0.489 0.000 0.999 108 I CA -0.676 60.496 61.300 -0.213 0.000 1.124 108 I CB 0.902 38.847 38.000 -0.092 0.000 1.289 108 I HN 0.534 nan 8.210 nan 0.000 0.441 109 Y N 4.030 124.331 120.300 0.001 0.000 2.509 109 Y HA 0.578 5.128 4.550 0.000 0.000 0.341 109 Y C 0.381 176.281 175.900 0.000 0.000 1.038 109 Y CA -1.124 56.976 58.100 0.000 0.000 1.089 109 Y CB 1.432 39.889 38.460 -0.005 0.000 1.241 109 Y HN 0.429 nan 8.280 nan 0.000 0.468 110 R N 2.363 122.950 120.500 0.144 0.000 2.207 110 R HA 0.635 4.976 4.340 0.000 0.000 0.334 110 R C -1.326 175.023 176.300 0.082 0.000 1.013 110 R CA -0.791 55.357 56.100 0.081 0.000 0.858 110 R CB 0.317 30.646 30.300 0.048 0.000 1.094 110 R HN 0.819 nan 8.270 nan 0.000 0.457 111 R N 0.000 120.536 120.500 0.060 0.000 2.786 111 R HA 0.000 4.340 4.340 0.000 0.000 0.208 111 R CA 0.000 56.124 56.100 0.041 0.000 0.921 111 R CB 0.000 30.323 30.300 0.039 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535