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_C 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 0.000 176.617 176.600 0.028 0.000 1.382 5 E CA 0.000 56.408 56.400 0.013 0.000 0.976 5 E CB 0.000 29.712 29.700 0.020 0.000 0.812 6 I N 4.324 124.911 120.570 0.028 0.000 2.662 6 I HA 0.098 4.267 4.170 -0.003 0.000 0.285 6 I C 0.282 176.459 176.117 0.100 0.000 1.161 6 I CA 0.077 61.408 61.300 0.052 0.000 1.415 6 I CB 0.029 38.064 38.000 0.059 0.000 1.385 6 I HN 0.452 nan 8.210 nan 0.000 0.552 7 F N 6.623 126.555 119.950 -0.029 0.000 2.420 7 F HA 0.222 4.746 4.527 -0.005 0.000 0.352 7 F C 0.576 176.462 175.800 0.143 0.000 1.108 7 F CA -0.165 57.865 58.000 0.048 0.000 1.162 7 F CB 0.798 39.822 39.000 0.040 0.000 1.118 7 F HN 0.347 nan 8.300 nan 0.000 0.510 8 T N 6.450 120.765 114.554 -0.399 0.000 2.817 8 T HA 0.496 4.845 4.350 -0.003 0.000 0.293 8 T C -0.549 174.059 174.700 -0.153 0.000 0.964 8 T CA -0.437 61.563 62.100 -0.166 0.000 1.085 8 T CB 0.843 69.621 68.868 -0.151 0.000 0.921 8 T HN 0.540 nan 8.240 nan 0.000 0.502 9 V N 1.618 121.564 119.914 0.053 0.000 2.656 9 V HA 0.698 4.816 4.120 -0.003 0.000 0.307 9 V C -0.811 175.275 176.094 -0.013 0.000 1.051 9 V CA -1.103 61.207 62.300 0.016 0.000 0.893 9 V CB 2.122 33.892 31.823 -0.090 0.000 0.999 9 V HN 0.719 nan 8.190 nan 0.000 0.426 10 N N 2.744 121.447 118.700 0.006 0.000 2.361 10 N HA 0.798 5.536 4.740 -0.003 0.000 0.302 10 N C -0.111 175.424 175.510 0.041 0.000 1.074 10 N CA 0.040 53.144 53.050 0.091 0.000 0.850 10 N CB 2.341 40.885 38.487 0.096 0.000 1.228 10 N HN 1.204 nan 8.380 nan 0.000 0.491 11 G N 0.421 109.280 108.800 0.099 0.000 2.642 11 G HA2 0.624 4.583 3.960 -0.003 0.000 0.293 11 G HA3 0.624 4.583 3.960 -0.003 0.000 0.293 11 G C -1.062 173.912 174.900 0.124 0.000 1.341 11 G CA -0.431 44.700 45.100 0.050 0.000 0.916 11 G HN 0.347 nan 8.290 nan 0.000 0.474 12 I N 1.041 121.656 120.570 0.075 0.000 2.404 12 I HA 0.312 4.481 4.170 -0.003 0.000 0.293 12 I C 0.143 176.293 176.117 0.055 0.000 0.992 12 I CA -0.862 60.490 61.300 0.086 0.000 1.149 12 I CB 1.539 39.572 38.000 0.055 0.000 1.315 12 I HN 0.435 nan 8.210 nan 0.000 0.446 13 L N 5.856 127.112 121.223 0.056 0.000 2.615 13 L HA 0.248 4.587 4.340 -0.003 0.000 0.284 13 L C 1.216 178.105 176.870 0.031 0.000 1.237 13 L CA 1.791 56.654 54.840 0.038 0.000 0.905 13 L CB 0.157 42.237 42.059 0.034 0.000 1.149 13 L HN 0.981 nan 8.230 nan 0.000 0.499 14 G N 2.026 110.842 108.800 0.028 0.000 2.241 14 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.244 14 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.244 14 G C 0.447 175.359 174.900 0.019 0.000 0.998 14 G CA 0.282 45.395 45.100 0.022 0.000 0.621 14 G HN 0.605 nan 8.290 nan 0.000 0.519 15 E N 0.167 120.378 120.200 0.018 0.000 2.950 15 E HA 0.739 5.088 4.350 -0.003 0.000 0.234 15 E C -0.098 176.507 176.600 0.008 0.000 0.936 15 E CA -0.361 56.044 56.400 0.008 0.000 1.114 15 E CB 0.390 30.093 29.700 0.005 0.000 1.555 15 E HN 0.141 nan 8.360 nan 0.000 0.488 16 S N -0.397 115.299 115.700 -0.006 0.000 2.607 16 S HA 0.626 5.095 4.470 -0.003 0.000 0.303 16 S C -0.961 173.618 174.600 -0.034 0.000 1.086 16 S CA -0.665 57.528 58.200 -0.011 0.000 0.995 16 S CB 1.840 65.025 63.200 -0.024 0.000 1.084 16 S HN 0.254 nan 8.310 nan 0.000 0.507 17 V N 1.833 121.713 119.914 -0.056 0.000 3.012 17 V HA 0.668 4.786 4.120 -0.003 0.000 0.307 17 V C -1.231 174.774 176.094 -0.149 0.000 1.166 17 V CA -0.318 61.906 62.300 -0.127 0.000 0.974 17 V CB 2.510 34.213 31.823 -0.199 0.000 1.040 17 V HN 0.916 nan 8.190 nan 0.000 0.428 18 T N 6.134 120.582 114.554 -0.177 0.000 2.797 18 T HA 0.606 4.955 4.350 -0.003 0.000 0.279 18 T C -0.796 173.758 174.700 -0.242 0.000 0.991 18 T CA 0.027 62.050 62.100 -0.129 0.000 0.979 18 T CB 0.894 69.724 68.868 -0.063 0.000 0.943 18 T HN 0.386 nan 8.240 nan 0.000 0.444 19 F N 5.063 124.863 119.950 -0.250 0.000 2.411 19 F HA 0.366 4.891 4.527 -0.004 0.000 0.350 19 F C -1.750 173.965 175.800 -0.142 0.000 1.114 19 F CA -2.365 55.446 58.000 -0.315 0.000 1.135 19 F CB 1.168 39.760 39.000 -0.679 0.000 1.120 19 F HN 0.271 nan 8.300 nan 0.000 0.495 20 P HA 0.191 nan 4.420 nan 0.000 0.287 20 P C -0.169 177.261 177.300 0.216 0.000 1.281 20 P CA -0.044 63.103 63.100 0.078 0.000 0.781 20 P CB 2.437 34.080 31.700 -0.094 0.000 0.903 21 V N 2.239 122.280 119.914 0.212 0.000 3.054 21 V HA 0.107 4.226 4.120 -0.003 0.000 0.227 21 V C 0.454 176.635 176.094 0.144 0.000 1.252 21 V CA 0.142 62.589 62.300 0.244 0.000 1.279 21 V CB -0.974 31.041 31.823 0.320 0.000 1.118 21 V HN 0.570 nan 8.190 nan 0.000 0.504 22 N N 1.657 120.440 118.700 0.138 0.000 2.708 22 N HA -0.137 4.601 4.740 -0.003 0.000 0.255 22 N C -0.376 175.187 175.510 0.090 0.000 1.046 22 N CA 0.361 53.471 53.050 0.099 0.000 0.715 22 N CB -0.811 37.711 38.487 0.059 0.000 0.895 22 N HN 0.280 nan 8.380 nan 0.000 0.545 23 I N 1.407 122.047 120.570 0.117 0.000 2.598 23 I HA -0.082 4.086 4.170 -0.003 0.000 0.284 23 I C 2.072 178.229 176.117 0.068 0.000 1.140 23 I CA 0.501 61.842 61.300 0.069 0.000 1.420 23 I CB 0.699 38.719 38.000 0.032 0.000 1.387 23 I HN 0.263 nan 8.210 nan 0.000 0.553 24 Q N 4.244 124.068 119.800 0.040 0.000 2.212 24 Q HA -0.083 4.255 4.340 -0.003 0.000 0.199 24 Q C 0.296 176.316 176.000 0.033 0.000 0.950 24 Q CA 0.903 56.728 55.803 0.037 0.000 0.863 24 Q CB 0.265 29.019 28.738 0.026 0.000 0.944 24 Q HN 0.563 nan 8.270 nan 0.000 0.465 25 E N 1.687 121.899 120.200 0.020 0.000 2.489 25 E HA 0.136 4.485 4.350 -0.003 0.000 0.232 25 E C -2.054 174.550 176.600 0.008 0.000 0.990 25 E CA -2.231 54.179 56.400 0.016 0.000 0.768 25 E CB 1.115 30.817 29.700 0.003 0.000 1.270 25 E HN -0.136 nan 8.360 nan 0.000 0.423 26 P HA -0.133 nan 4.420 nan 0.000 0.221 26 P C 0.799 178.134 177.300 0.059 0.000 1.150 26 P CA 0.534 63.686 63.100 0.087 0.000 0.800 26 P CB 0.378 32.239 31.700 0.268 0.000 0.787 27 R N -0.032 120.498 120.500 0.051 0.000 2.193 27 R HA -0.063 4.275 4.340 -0.003 0.000 0.229 27 R C 1.856 178.156 176.300 -0.001 0.000 1.110 27 R CA 0.950 57.072 56.100 0.036 0.000 0.988 27 R CB -0.457 29.860 30.300 0.027 0.000 0.871 27 R HN 0.389 nan 8.270 nan 0.000 0.458 28 Q N 0.134 119.914 119.800 -0.032 0.000 2.360 28 Q HA 0.126 4.464 4.340 -0.003 0.000 0.202 28 Q C 0.385 176.328 176.000 -0.096 0.000 0.915 28 Q CA 0.090 55.858 55.803 -0.059 0.000 0.943 28 Q CB 0.353 29.053 28.738 -0.063 0.000 1.064 28 Q HN 0.031 nan 8.270 nan 0.000 0.511 29 V N 2.126 121.958 119.914 -0.137 0.000 2.521 29 V HA 0.006 4.125 4.120 -0.003 0.000 0.286 29 V C 1.290 177.312 176.094 -0.119 0.000 1.034 29 V CA 0.436 62.604 62.300 -0.219 0.000 1.045 29 V CB 1.072 32.570 31.823 -0.541 0.000 0.974 29 V HN 0.155 nan 8.190 nan 0.000 0.480 30 K N 3.896 124.236 120.400 -0.099 0.000 2.161 30 K HA 0.435 4.753 4.320 -0.003 0.000 0.205 30 K C 0.212 176.798 176.600 -0.023 0.000 1.035 30 K CA 0.497 56.754 56.287 -0.049 0.000 0.970 30 K CB 0.594 33.062 32.500 -0.054 0.000 0.866 30 K HN 0.574 nan 8.250 nan 0.000 0.461 31 I N 0.537 121.088 120.570 -0.032 0.000 2.842 31 I HA 0.301 4.470 4.170 -0.003 0.000 0.297 31 I C -1.916 174.211 176.117 0.016 0.000 1.380 31 I CA -0.846 60.469 61.300 0.024 0.000 1.018 31 I CB 1.959 39.973 38.000 0.022 0.000 1.311 31 I HN -0.043 nan 8.210 nan 0.000 0.439 32 I N 6.560 127.181 120.570 0.086 0.000 2.389 32 I HA 0.610 4.779 4.170 -0.003 0.000 0.288 32 I C -0.113 176.052 176.117 0.081 0.000 0.999 32 I CA -0.573 60.734 61.300 0.012 0.000 1.129 32 I CB 1.868 39.870 38.000 0.002 0.000 1.288 32 I HN 0.592 nan 8.210 nan 0.000 0.444 33 A N 6.316 129.128 122.820 -0.013 0.000 2.288 33 A HA 0.625 4.943 4.320 -0.003 0.000 0.320 33 A C -1.568 175.909 177.584 -0.179 0.000 1.217 33 A CA -0.307 51.746 52.037 0.026 0.000 0.840 33 A CB 0.351 19.452 19.000 0.168 0.000 1.179 33 A HN 0.722 nan 8.150 nan 0.000 0.504 34 W N 1.469 122.669 121.300 -0.166 0.000 2.469 34 W HA 0.589 5.248 4.660 -0.002 0.000 0.320 34 W C 0.465 176.866 176.519 -0.196 0.000 1.086 34 W CA 0.263 57.509 57.345 -0.166 0.000 1.211 34 W CB 2.329 31.652 29.460 -0.228 0.000 1.298 34 W HN 0.835 nan 8.180 nan 0.000 0.525 35 T N -0.617 113.989 114.554 0.087 0.000 2.883 35 T HA 0.782 5.130 4.350 -0.003 0.000 0.301 35 T C -0.638 174.006 174.700 -0.094 0.000 1.158 35 T CA -0.641 61.444 62.100 -0.025 0.000 1.007 35 T CB 2.118 70.964 68.868 -0.037 0.000 1.186 35 T HN 0.359 nan 8.240 nan 0.000 0.499 36 S N -0.128 115.457 115.700 -0.192 0.000 4.185 36 S HA 0.404 4.873 4.470 -0.003 0.000 0.278 36 S C 0.685 175.160 174.600 -0.209 0.000 1.080 36 S CA -0.431 57.533 58.200 -0.394 0.000 1.356 36 S CB 0.257 62.945 63.200 -0.854 0.000 1.483 36 S HN 0.770 nan 8.310 nan 0.000 0.715 37 K N 0.854 121.140 120.400 -0.191 0.000 2.147 37 K HA 0.028 4.346 4.320 -0.003 0.000 0.205 37 K C 0.759 177.310 176.600 -0.082 0.000 1.049 37 K CA 1.602 57.826 56.287 -0.105 0.000 0.936 37 K CB -0.289 32.158 32.500 -0.089 0.000 0.722 37 K HN 0.685 nan 8.250 nan 0.000 0.446 38 T N -2.727 111.780 114.554 -0.079 0.000 2.907 38 T HA 0.327 4.675 4.350 -0.003 0.000 0.290 38 T C 0.041 174.740 174.700 -0.003 0.000 1.066 38 T CA -0.941 61.127 62.100 -0.053 0.000 1.012 38 T CB 1.639 70.370 68.868 -0.229 0.000 1.184 38 T HN 0.068 nan 8.240 nan 0.000 0.522 39 S N 0.010 115.736 115.700 0.043 0.000 2.566 39 S HA 0.233 4.702 4.470 -0.003 0.000 0.280 39 S C 0.619 175.239 174.600 0.033 0.000 1.343 39 S CA -0.098 58.111 58.200 0.015 0.000 1.036 39 S CB 0.218 63.434 63.200 0.027 0.000 0.866 39 S HN 0.704 nan 8.310 nan 0.000 0.526 40 V N 2.233 122.086 119.914 -0.103 0.000 3.264 40 V HA 0.701 4.820 4.120 -0.003 0.000 0.217 40 V C 0.825 176.804 176.094 -0.192 0.000 1.236 40 V CA 0.681 62.830 62.300 -0.251 0.000 1.287 40 V CB -0.373 31.194 31.823 -0.426 0.000 1.241 40 V HN 1.300 nan 8.190 nan 0.000 0.518 41 A N -1.453 121.234 122.820 -0.221 0.000 2.586 41 A HA 0.748 5.066 4.320 -0.003 0.000 0.291 41 A C -2.249 175.193 177.584 -0.236 0.000 1.062 41 A CA -0.394 51.531 52.037 -0.187 0.000 0.666 41 A CB 0.792 19.706 19.000 -0.144 0.000 1.281 41 A HN 0.169 nan 8.150 nan 0.000 0.421 42 Y N -0.648 119.723 120.300 0.118 0.000 2.528 42 Y HA 0.675 5.223 4.550 -0.003 0.000 0.335 42 Y C 0.098 176.089 175.900 0.153 0.000 1.093 42 Y CA -0.840 57.344 58.100 0.140 0.000 1.134 42 Y CB 2.256 40.769 38.460 0.089 0.000 1.253 42 Y HN 0.467 nan 8.280 nan 0.000 0.478 43 V N 1.502 121.632 119.914 0.359 0.000 2.623 43 V HA 0.639 4.757 4.120 -0.003 0.000 0.304 43 V C -0.640 175.639 176.094 0.309 0.000 1.054 43 V CA -0.831 61.653 62.300 0.307 0.000 0.882 43 V CB 1.846 33.897 31.823 0.380 0.000 1.002 43 V HN 0.899 nan 8.190 nan 0.000 0.424 44 T N 2.809 117.515 114.554 0.254 0.000 2.906 44 T HA 0.713 5.061 4.350 -0.003 0.000 0.295 44 T C -3.166 171.674 174.700 0.234 0.000 1.075 44 T CA -2.536 59.696 62.100 0.220 0.000 1.005 44 T CB 2.288 71.228 68.868 0.119 0.000 1.136 44 T HN 0.349 nan 8.240 nan 0.000 0.498 45 P HA 0.289 nan 4.420 nan 0.000 0.266 45 P C 0.543 177.896 177.300 0.089 0.000 1.195 45 P CA 0.204 63.420 63.100 0.194 0.000 0.768 45 P CB 0.261 32.059 31.700 0.163 0.000 0.838 46 G N 1.549 110.377 108.800 0.047 0.000 2.773 46 G HA2 0.073 4.032 3.960 -0.003 0.000 0.186 46 G HA3 0.073 4.032 3.960 -0.003 0.000 0.186 46 G C 0.437 175.351 174.900 0.024 0.000 1.411 46 G CA -0.155 44.960 45.100 0.025 0.000 1.054 46 G HN 0.304 nan 8.290 nan 0.000 0.579 47 D N -0.318 120.091 120.400 0.014 0.000 2.120 47 D HA 0.041 4.680 4.640 -0.003 0.000 0.202 47 D C 1.867 178.174 176.300 0.012 0.000 0.972 47 D CA 1.259 55.267 54.000 0.013 0.000 0.837 47 D CB -0.148 40.657 40.800 0.009 0.000 0.989 47 D HN 0.346 nan 8.370 nan 0.000 0.469 48 S N 0.012 115.716 115.700 0.005 0.000 2.722 48 S HA 0.304 4.773 4.470 -0.003 0.000 0.292 48 S C 0.788 175.390 174.600 0.002 0.000 1.135 48 S CA -0.709 57.493 58.200 0.004 0.000 1.003 48 S CB 1.895 65.093 63.200 -0.003 0.000 1.067 48 S HN -0.173 nan 8.310 nan 0.000 0.546 49 E N 0.643 120.847 120.200 0.007 0.000 2.285 49 E HA 0.002 4.350 4.350 -0.003 0.000 0.194 49 E C 1.730 178.315 176.600 -0.025 0.000 0.997 49 E CA 1.275 57.682 56.400 0.011 0.000 0.845 49 E CB -0.715 29.003 29.700 0.030 0.000 0.782 49 E HN 0.877 nan 8.360 nan 0.000 0.491 50 T N -1.838 112.699 114.554 -0.029 0.000 3.088 50 T HA 0.297 4.646 4.350 -0.003 0.000 0.259 50 T C 0.970 175.626 174.700 -0.073 0.000 1.122 50 T CA 0.375 62.447 62.100 -0.047 0.000 1.095 50 T CB 0.204 69.054 68.868 -0.029 0.000 0.930 50 T HN 0.132 nan 8.240 nan 0.000 0.508 51 A N 2.481 125.259 122.820 -0.070 0.000 2.709 51 A HA 0.686 5.005 4.320 -0.003 0.000 0.332 51 A C -2.924 174.605 177.584 -0.091 0.000 1.241 51 A CA -1.712 50.279 52.037 -0.076 0.000 0.782 51 A CB 0.678 19.653 19.000 -0.041 0.000 1.109 51 A HN 0.167 nan 8.150 nan 0.000 0.472 52 P HA 0.229 nan 4.420 nan 0.000 0.270 52 P C -0.286 176.978 177.300 -0.060 0.000 1.223 52 P CA -0.064 62.932 63.100 -0.173 0.000 0.785 52 P CB 0.832 32.258 31.700 -0.456 0.000 0.923 53 V N 2.811 122.730 119.914 0.009 0.000 2.394 53 V HA 0.206 4.324 4.120 -0.003 0.000 0.282 53 V C 0.103 176.231 176.094 0.056 0.000 1.031 53 V CA -0.499 61.819 62.300 0.030 0.000 0.881 53 V CB 1.758 33.607 31.823 0.043 0.000 0.982 53 V HN 0.204 nan 8.190 nan 0.000 0.451 54 V N 4.459 124.393 119.914 0.034 0.000 2.394 54 V HA 0.462 4.580 4.120 -0.003 0.000 0.282 54 V C 0.235 176.362 176.094 0.055 0.000 1.031 54 V CA -0.222 62.098 62.300 0.033 0.000 0.881 54 V CB 1.919 33.717 31.823 -0.040 0.000 0.982 54 V HN 0.953 nan 8.190 nan 0.000 0.451 55 T N 4.464 119.083 114.554 0.108 0.000 2.864 55 T HA 0.424 4.773 4.350 -0.003 0.000 0.310 55 T C -0.185 174.586 174.700 0.118 0.000 1.040 55 T CA -0.342 61.837 62.100 0.131 0.000 0.977 55 T CB 1.302 70.291 68.868 0.201 0.000 0.976 55 T HN 0.308 nan 8.240 nan 0.000 0.459 56 V N 3.779 123.741 119.914 0.080 0.000 2.775 56 V HA 0.319 4.437 4.120 -0.003 0.000 0.299 56 V C 1.439 177.602 176.094 0.115 0.000 1.062 56 V CA -0.016 62.328 62.300 0.073 0.000 1.063 56 V CB 1.223 33.105 31.823 0.098 0.000 0.994 56 V HN 1.101 nan 8.190 nan 0.000 0.483 57 T N -0.950 113.665 114.554 0.103 0.000 3.170 57 T HA 0.232 4.581 4.350 -0.003 0.000 0.288 57 T C -0.004 174.799 174.700 0.170 0.000 0.992 57 T CA -0.074 62.096 62.100 0.116 0.000 0.909 57 T CB -0.264 68.638 68.868 0.057 0.000 1.133 57 T HN 0.693 nan 8.240 nan 0.000 0.530 58 H N 1.530 120.681 119.070 0.134 0.000 2.877 58 H HA 0.336 4.891 4.556 -0.002 0.000 0.347 58 H C 1.129 176.541 175.328 0.140 0.000 1.042 58 H CA -0.621 55.510 56.048 0.138 0.000 1.276 58 H CB 2.148 32.016 29.762 0.177 0.000 1.681 58 H HN 0.149 nan 8.280 nan 0.000 0.521 59 R N 3.069 123.529 120.500 -0.067 0.000 2.139 59 R HA -0.177 4.162 4.340 -0.003 0.000 0.243 59 R C 0.580 176.988 176.300 0.180 0.000 1.145 59 R CA 1.925 58.035 56.100 0.017 0.000 0.976 59 R CB -0.386 29.823 30.300 -0.153 0.000 0.866 59 R HN 0.536 nan 8.270 nan 0.000 0.449 60 N N -0.278 118.632 118.700 0.351 0.000 2.258 60 N HA -0.180 4.559 4.740 -0.003 0.000 0.187 60 N C 0.518 175.934 175.510 -0.156 0.000 1.012 60 N CA 1.356 54.401 53.050 -0.009 0.000 0.870 60 N CB -0.099 38.168 38.487 -0.367 0.000 0.977 60 N HN 0.371 nan 8.380 nan 0.000 0.434 61 Y N -1.197 119.212 120.300 0.181 0.000 2.507 61 Y HA 0.116 4.664 4.550 -0.002 0.000 0.254 61 Y C -0.176 175.782 175.900 0.097 0.000 1.171 61 Y CA -0.848 57.313 58.100 0.102 0.000 1.238 61 Y CB -0.087 38.407 38.460 0.055 0.000 1.148 61 Y HN 0.061 nan 8.280 nan 0.000 0.525 62 Y N 2.789 123.156 120.300 0.112 0.000 2.721 62 Y HA -0.047 4.501 4.550 -0.003 0.000 0.329 62 Y C 0.902 176.824 175.900 0.037 0.000 1.211 62 Y CA -0.267 57.870 58.100 0.062 0.000 1.512 62 Y CB 0.289 38.774 38.460 0.041 0.000 1.249 62 Y HN 0.350 nan 8.280 nan 0.000 0.549 63 E N 3.088 123.019 120.200 -0.449 0.000 3.673 63 E HA -0.320 4.029 4.350 -0.003 0.000 0.309 63 E C 0.503 176.985 176.600 -0.195 0.000 0.819 63 E CA 1.363 57.516 56.400 -0.412 0.000 1.111 63 E CB -1.004 28.365 29.700 -0.552 0.000 1.561 63 E HN 0.922 nan 8.360 nan 0.000 0.450 64 R N -0.077 120.331 120.500 -0.153 0.000 2.508 64 R HA 0.270 4.608 4.340 -0.003 0.000 0.300 64 R C 0.418 176.556 176.300 -0.269 0.000 0.970 64 R CA -0.146 55.911 56.100 -0.072 0.000 1.102 64 R CB 0.953 31.294 30.300 0.068 0.000 1.246 64 R HN -0.048 nan 8.270 nan 0.000 0.539 65 I N 1.569 121.804 120.570 -0.558 0.000 2.406 65 I HA 0.341 4.510 4.170 -0.003 0.000 0.290 65 I C -0.140 175.465 176.117 -0.853 0.000 0.999 65 I CA -0.613 60.358 61.300 -0.548 0.000 1.124 65 I CB 1.346 39.136 38.000 -0.349 0.000 1.289 65 I HN 0.070 nan 8.210 nan 0.000 0.441 66 H N 3.940 122.928 119.070 -0.138 0.000 2.851 66 H HA 0.787 5.341 4.556 -0.003 0.000 0.372 66 H C -0.841 174.407 175.328 -0.133 0.000 1.158 66 H CA -0.883 55.097 56.048 -0.113 0.000 1.159 66 H CB 2.603 32.310 29.762 -0.091 0.000 1.757 66 H HN 0.685 nan 8.280 nan 0.000 0.546 67 A N 2.268 125.080 122.820 -0.013 0.000 2.386 67 A HA 0.553 4.872 4.320 -0.003 0.000 0.311 67 A C -1.225 176.314 177.584 -0.075 0.000 1.068 67 A CA -0.638 51.362 52.037 -0.062 0.000 0.743 67 A CB 1.314 20.270 19.000 -0.073 0.000 1.258 67 A HN 0.307 nan 8.150 nan 0.000 0.429 68 L N 1.454 122.631 121.223 -0.078 0.000 2.325 68 L HA 0.717 5.055 4.340 -0.003 0.000 0.279 68 L C 0.893 177.679 176.870 -0.140 0.000 1.054 68 L CA 0.024 54.818 54.840 -0.077 0.000 0.804 68 L CB 1.349 43.388 42.059 -0.033 0.000 1.200 68 L HN 0.878 nan 8.230 nan 0.000 0.436 69 G N 1.773 110.498 108.800 -0.126 0.000 2.511 69 G HA2 0.644 4.602 3.960 -0.003 0.000 0.318 69 G HA3 0.644 4.602 3.960 -0.003 0.000 0.318 69 G C -2.008 172.864 174.900 -0.047 0.000 1.210 69 G CA -0.864 44.154 45.100 -0.137 0.000 0.969 69 G HN 0.541 nan 8.290 nan 0.000 0.484 70 P HA -0.042 nan 4.420 nan 0.000 0.237 70 P C 0.730 178.091 177.300 0.101 0.000 1.178 70 P CA 0.558 63.672 63.100 0.022 0.000 0.766 70 P CB 0.216 31.950 31.700 0.057 0.000 0.876 71 N N -1.173 117.583 118.700 0.093 0.000 2.463 71 N HA -0.155 4.583 4.740 -0.003 0.000 0.181 71 N C 0.153 175.861 175.510 0.331 0.000 1.078 71 N CA -0.124 53.040 53.050 0.189 0.000 0.902 71 N CB -1.180 37.375 38.487 0.112 0.000 0.970 71 N HN 0.002 nan 8.380 nan 0.000 0.451 72 Y N -1.600 118.744 120.300 0.072 0.000 4.569 72 Y HA -0.267 4.282 4.550 -0.002 0.000 0.237 72 Y C -0.468 175.518 175.900 0.143 0.000 1.090 72 Y CA 0.079 58.244 58.100 0.109 0.000 2.052 72 Y CB -2.691 35.844 38.460 0.124 0.000 1.621 72 Y HN 0.144 nan 8.280 nan 0.000 0.682 73 N N 1.129 119.935 118.700 0.177 0.000 2.492 73 N HA 0.349 5.087 4.740 -0.003 0.000 0.260 73 N C -0.186 175.348 175.510 0.039 0.000 1.215 73 N CA -0.237 52.894 53.050 0.135 0.000 0.923 73 N CB 0.900 39.433 38.487 0.077 0.000 1.092 73 N HN 0.269 nan 8.380 nan 0.000 0.448 74 L N 1.960 123.148 121.223 -0.060 0.000 2.317 74 L HA 0.498 4.836 4.340 -0.003 0.000 0.281 74 L C -0.922 175.859 176.870 -0.149 0.000 1.024 74 L CA -0.616 54.046 54.840 -0.296 0.000 0.810 74 L CB 1.581 43.032 42.059 -1.013 0.000 1.240 74 L HN 0.212 nan 8.230 nan 0.000 0.427 75 V N 5.941 125.786 119.914 -0.115 0.000 2.495 75 V HA 0.501 4.620 4.120 -0.003 0.000 0.298 75 V C -0.139 175.942 176.094 -0.023 0.000 1.031 75 V CA -0.517 61.773 62.300 -0.017 0.000 0.871 75 V CB 1.739 33.585 31.823 0.039 0.000 0.988 75 V HN 0.563 nan 8.190 nan 0.000 0.432 76 I N 4.091 124.665 120.570 0.005 0.000 2.406 76 I HA 0.519 4.688 4.170 -0.003 0.000 0.290 76 I C 0.392 176.554 176.117 0.076 0.000 0.999 76 I CA -0.110 61.200 61.300 0.016 0.000 1.124 76 I CB 2.112 40.122 38.000 0.016 0.000 1.289 76 I HN 0.760 nan 8.210 nan 0.000 0.441 77 S N 2.769 118.546 115.700 0.128 0.000 2.767 77 S HA 0.363 4.831 4.470 -0.003 0.000 0.300 77 S C 0.056 174.706 174.600 0.083 0.000 1.123 77 S CA -0.640 57.622 58.200 0.104 0.000 0.992 77 S CB 1.438 64.715 63.200 0.129 0.000 1.138 77 S HN 0.768 nan 8.310 nan 0.000 0.550 78 D N -0.064 120.370 120.400 0.056 0.000 2.720 78 D HA -0.166 4.473 4.640 -0.003 0.000 0.229 78 D C -0.432 175.898 176.300 0.049 0.000 1.198 78 D CA 0.348 54.375 54.000 0.045 0.000 0.639 78 D CB -1.643 39.184 40.800 0.045 0.000 1.003 78 D HN 0.587 nan 8.370 nan 0.000 0.411 79 L N 0.483 121.736 121.223 0.049 0.000 2.543 79 L HA -0.000 4.338 4.340 -0.003 0.000 0.285 79 L C 1.524 178.420 176.870 0.044 0.000 1.236 79 L CA 0.560 55.434 54.840 0.056 0.000 0.871 79 L CB 0.220 42.307 42.059 0.046 0.000 1.121 79 L HN 0.135 nan 8.230 nan 0.000 0.501 80 R N 2.995 123.522 120.500 0.046 0.000 2.892 80 R HA 0.379 4.718 4.340 -0.003 0.000 0.265 80 R C 0.486 176.804 176.300 0.029 0.000 1.025 80 R CA -1.040 55.076 56.100 0.027 0.000 0.982 80 R CB 0.747 31.052 30.300 0.007 0.000 1.185 80 R HN 0.466 nan 8.270 nan 0.000 0.484 81 M N 1.100 120.707 119.600 0.012 0.000 2.149 81 M HA -0.121 4.358 4.480 -0.003 0.000 0.261 81 M C 1.230 177.539 176.300 0.015 0.000 1.064 81 M CA 1.826 57.129 55.300 0.004 0.000 1.102 81 M CB -0.860 31.735 32.600 -0.008 0.000 1.369 81 M HN 0.579 nan 8.290 nan 0.000 0.408 82 E N 0.149 120.354 120.200 0.009 0.000 2.338 82 E HA -0.142 4.207 4.350 -0.003 0.000 0.197 82 E C 1.361 177.990 176.600 0.049 0.000 1.007 82 E CA 0.704 57.106 56.400 0.005 0.000 0.849 82 E CB -0.208 29.472 29.700 -0.034 0.000 0.774 82 E HN 0.422 nan 8.360 nan 0.000 0.506 83 D N 0.414 120.876 120.400 0.104 0.000 2.312 83 D HA 0.002 4.640 4.640 -0.003 0.000 0.211 83 D C 0.448 176.967 176.300 0.365 0.000 0.964 83 D CA 0.479 54.640 54.000 0.269 0.000 0.877 83 D CB -0.167 40.798 40.800 0.274 0.000 0.924 83 D HN 0.153 nan 8.370 nan 0.000 0.515 84 A N 0.084 123.029 122.820 0.208 0.000 2.483 84 A HA 0.518 4.836 4.320 -0.003 0.000 0.238 84 A C 1.070 178.793 177.584 0.232 0.000 1.070 84 A CA 0.792 52.951 52.037 0.203 0.000 0.770 84 A CB 0.286 19.327 19.000 0.069 0.000 1.008 84 A HN 0.317 nan 8.150 nan 0.000 0.497 85 G N 0.910 109.875 108.800 0.275 0.000 2.293 85 G HA2 0.265 4.224 3.960 -0.003 0.000 0.282 85 G HA3 0.265 4.224 3.960 -0.003 0.000 0.282 85 G C -1.508 173.560 174.900 0.280 0.000 1.299 85 G CA -0.377 44.836 45.100 0.188 0.000 1.018 85 G HN 0.777 nan 8.290 nan 0.000 0.478 86 D N 0.187 120.657 120.400 0.116 0.000 2.256 86 D HA 0.649 5.288 4.640 -0.003 0.000 0.250 86 D C -0.717 175.595 176.300 0.021 0.000 1.093 86 D CA 0.614 54.712 54.000 0.162 0.000 0.882 86 D CB 0.792 41.641 40.800 0.081 0.000 1.185 86 D HN 0.335 nan 8.370 nan 0.000 0.437 87 Y N 0.834 121.306 120.300 0.287 0.000 2.499 87 Y HA 0.442 4.990 4.550 -0.004 0.000 0.347 87 Y C 0.253 176.349 175.900 0.326 0.000 0.987 87 Y CA -0.924 57.345 58.100 0.282 0.000 1.044 87 Y CB 2.049 40.666 38.460 0.261 0.000 1.245 87 Y HN 0.106 nan 8.280 nan 0.000 0.461 88 K N 1.417 122.012 120.400 0.325 0.000 2.498 88 K HA 0.910 5.228 4.320 -0.003 0.000 0.254 88 K C -1.859 174.683 176.600 -0.096 0.000 0.933 88 K CA -0.717 55.654 56.287 0.140 0.000 0.806 88 K CB 1.681 34.206 32.500 0.041 0.000 1.301 88 K HN 0.736 nan 8.250 nan 0.000 0.432 89 A N 3.263 125.869 122.820 -0.356 0.000 2.319 89 A HA 0.428 4.746 4.320 -0.003 0.000 0.310 89 A C -1.490 175.840 177.584 -0.423 0.000 1.152 89 A CA -0.756 50.772 52.037 -0.847 0.000 0.783 89 A CB 0.909 18.999 19.000 -1.516 0.000 1.184 89 A HN 0.721 nan 8.150 nan 0.000 0.474 90 D N 2.708 122.914 120.400 -0.322 0.000 2.373 90 D HA 0.390 5.028 4.640 -0.003 0.000 0.227 90 D C -0.451 175.755 176.300 -0.157 0.000 1.091 90 D CA 0.353 54.253 54.000 -0.167 0.000 0.840 90 D CB 1.267 42.014 40.800 -0.088 0.000 1.060 90 D HN 0.451 nan 8.370 nan 0.000 0.502 91 I N 2.714 123.207 120.570 -0.129 0.000 2.321 91 I HA 0.161 4.329 4.170 -0.003 0.000 0.291 91 I C 0.291 176.361 176.117 -0.080 0.000 0.998 91 I CA -0.563 60.664 61.300 -0.121 0.000 1.227 91 I CB 0.787 38.715 38.000 -0.119 0.000 1.368 91 I HN -0.009 nan 8.210 nan 0.000 0.466 92 N N 4.441 123.090 118.700 -0.085 0.000 2.408 92 N HA 0.339 5.077 4.740 -0.003 0.000 0.280 92 N C -0.579 174.865 175.510 -0.109 0.000 1.002 92 N CA -0.260 52.742 53.050 -0.080 0.000 0.907 92 N CB 2.525 40.979 38.487 -0.055 0.000 1.161 92 N HN 0.513 nan 8.380 nan 0.000 0.488 93 T N 0.114 114.590 114.554 -0.131 0.000 2.908 93 T HA 0.207 4.555 4.350 -0.003 0.000 0.290 93 T C 0.891 175.507 174.700 -0.140 0.000 1.034 93 T CA -0.327 61.687 62.100 -0.144 0.000 1.010 93 T CB 1.911 70.680 68.868 -0.165 0.000 1.068 93 T HN 0.381 nan 8.240 nan 0.000 0.481 94 Q N 1.702 121.434 119.800 -0.113 0.000 2.049 94 Q HA 0.068 4.407 4.340 -0.003 0.000 0.198 94 Q C 2.383 178.315 176.000 -0.114 0.000 0.971 94 Q CA 1.490 57.237 55.803 -0.094 0.000 0.833 94 Q CB -0.288 28.410 28.738 -0.067 0.000 0.896 94 Q HN 0.862 nan 8.270 nan 0.000 0.434 95 A N 0.465 123.212 122.820 -0.122 0.000 2.178 95 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 95 A C 0.179 177.651 177.584 -0.187 0.000 1.157 95 A CA 0.892 52.855 52.037 -0.123 0.000 0.689 95 A CB 0.110 19.051 19.000 -0.098 0.000 0.787 95 A HN 0.175 nan 8.150 nan 0.000 0.465 96 D N -1.269 118.963 120.400 -0.281 0.000 2.757 96 D HA 0.348 4.987 4.640 -0.003 0.000 0.249 96 D C -2.476 173.534 176.300 -0.484 0.000 1.168 96 D CA -1.240 52.443 54.000 -0.529 0.000 0.870 96 D CB 1.889 42.150 40.800 -0.900 0.000 1.411 96 D HN -0.081 nan 8.370 nan 0.000 0.525 97 P HA 0.079 nan 4.420 nan 0.000 0.256 97 P C -0.711 176.543 177.300 -0.076 0.000 1.335 97 P CA 0.341 63.352 63.100 -0.149 0.000 0.808 97 P CB -0.351 31.335 31.700 -0.023 0.000 1.305 98 Y N -4.142 116.142 120.300 -0.027 0.000 2.805 98 Y HA 0.793 5.344 4.550 0.001 0.000 0.323 98 Y C -0.562 175.316 175.900 -0.037 0.000 1.279 98 Y CA -1.372 56.711 58.100 -0.029 0.000 1.103 98 Y CB 0.288 38.732 38.460 -0.027 0.000 1.324 98 Y HN -0.468 nan 8.280 nan 0.000 0.498 99 T N 1.104 115.841 114.554 0.304 0.000 2.807 99 T HA 0.483 4.831 4.350 -0.003 0.000 0.279 99 T C -0.905 173.910 174.700 0.192 0.000 0.993 99 T CA -0.645 61.546 62.100 0.151 0.000 0.970 99 T CB 1.395 70.297 68.868 0.057 0.000 0.950 99 T HN 0.678 nan 8.240 nan 0.000 0.441 100 T N 3.102 117.730 114.554 0.124 0.000 2.795 100 T HA 0.508 4.856 4.350 -0.003 0.000 0.282 100 T C -0.008 174.677 174.700 -0.024 0.000 0.980 100 T CA -0.484 61.652 62.100 0.061 0.000 1.012 100 T CB 1.051 69.964 68.868 0.076 0.000 0.936 100 T HN 0.484 nan 8.240 nan 0.000 0.457 101 T N 4.544 119.068 114.554 -0.051 0.000 2.771 101 T HA 0.421 4.769 4.350 -0.003 0.000 0.281 101 T C -0.190 174.447 174.700 -0.105 0.000 0.982 101 T CA -0.855 61.195 62.100 -0.084 0.000 0.978 101 T CB 0.782 69.609 68.868 -0.068 0.000 0.930 101 T HN 0.393 nan 8.240 nan 0.000 0.447 102 K N 2.837 123.152 120.400 -0.141 0.000 2.182 102 K HA 0.621 4.940 4.320 -0.003 0.000 0.262 102 K C -0.176 176.265 176.600 -0.265 0.000 0.957 102 K CA -0.862 55.295 56.287 -0.216 0.000 0.842 102 K CB 2.037 34.417 32.500 -0.200 0.000 1.099 102 K HN 0.328 nan 8.250 nan 0.000 0.438 103 R N 2.112 122.400 120.500 -0.354 0.000 2.637 103 R HA 0.450 4.788 4.340 -0.003 0.000 0.291 103 R C -1.169 174.971 176.300 -0.265 0.000 0.963 103 R CA -0.797 55.206 56.100 -0.163 0.000 0.901 103 R CB 1.193 31.466 30.300 -0.046 0.000 1.160 103 R HN 0.548 nan 8.270 nan 0.000 0.457 104 Y N 0.216 120.719 120.300 0.338 0.000 2.524 104 Y HA 0.314 4.865 4.550 0.001 0.000 0.347 104 Y C -0.136 176.014 175.900 0.416 0.000 1.005 104 Y CA -0.936 57.442 58.100 0.463 0.000 1.025 104 Y CB 2.248 41.144 38.460 0.727 0.000 1.275 104 Y HN 0.449 nan 8.280 nan 0.000 0.460 105 N N 2.635 121.628 118.700 0.488 0.000 2.448 105 N HA 0.323 5.062 4.740 -0.003 0.000 0.279 105 N C -2.177 173.511 175.510 0.296 0.000 1.025 105 N CA -0.479 52.785 53.050 0.357 0.000 0.898 105 N CB 1.426 40.036 38.487 0.204 0.000 1.303 105 N HN 0.643 nan 8.380 nan 0.000 0.495 106 L N 3.376 124.799 121.223 0.333 0.000 2.264 106 L HA 0.415 4.753 4.340 -0.003 0.000 0.289 106 L C -0.596 176.353 176.870 0.132 0.000 1.044 106 L CA -0.089 54.859 54.840 0.179 0.000 0.807 106 L CB 1.065 43.239 42.059 0.192 0.000 1.192 106 L HN 0.484 nan 8.230 nan 0.000 0.425 107 Q N 5.534 125.376 119.800 0.070 0.000 2.322 107 Q HA 0.569 4.907 4.340 -0.003 0.000 0.265 107 Q C -1.200 174.753 176.000 -0.077 0.000 0.985 107 Q CA -0.402 55.392 55.803 -0.015 0.000 0.849 107 Q CB 2.478 31.246 28.738 0.049 0.000 1.274 107 Q HN 0.643 nan 8.270 nan 0.000 0.449 108 I N 2.754 123.189 120.570 -0.226 0.000 2.406 108 I HA 0.330 4.498 4.170 -0.003 0.000 0.290 108 I C -1.056 174.829 176.117 -0.386 0.000 0.999 108 I CA -0.653 60.553 61.300 -0.157 0.000 1.124 108 I CB 0.928 38.907 38.000 -0.035 0.000 1.289 108 I HN 0.527 nan 8.210 nan 0.000 0.441 109 Y N 4.349 124.653 120.300 0.007 0.000 2.419 109 Y HA 0.521 5.069 4.550 -0.003 0.000 0.328 109 Y C 0.683 176.586 175.900 0.005 0.000 1.162 109 Y CA -0.855 57.248 58.100 0.005 0.000 1.174 109 Y CB 0.877 39.335 38.460 -0.002 0.000 1.228 109 Y HN 0.401 nan 8.280 nan 0.000 0.473 110 R N 1.783 122.362 120.500 0.132 0.000 2.545 110 R HA -0.128 4.211 4.340 -0.003 0.000 0.269 110 R C 0.164 176.512 176.300 0.081 0.000 0.970 110 R CA 0.443 56.596 56.100 0.087 0.000 1.096 110 R CB 0.285 30.636 30.300 0.085 0.000 0.889 110 R HN 0.721 nan 8.270 nan 0.000 0.422 111 R N 0.000 120.530 120.500 0.050 0.000 2.786 111 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 111 R CA 0.000 56.122 56.100 0.037 0.000 0.921 111 R CB 0.000 30.315 30.300 0.025 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535