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 3kjk_1_F DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKRD 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 54.005 54.000 0.008 0.000 0.868 2 D CB 0.000 40.807 40.800 0.011 0.000 0.688 3 I N 1.592 122.140 120.570 -0.038 0.000 2.359 3 I HA 0.484 4.656 4.170 0.003 0.000 0.294 3 I C 0.019 176.000 176.117 -0.228 0.000 0.987 3 I CA -0.653 60.551 61.300 -0.161 0.000 1.225 3 I CB 1.243 39.111 38.000 -0.220 0.000 1.366 3 I HN 0.064 nan 8.210 nan 0.000 0.466 4 R N 5.311 125.628 120.500 -0.305 0.000 2.562 4 R HA 0.563 4.905 4.340 0.003 0.000 0.298 4 R C -1.629 174.342 176.300 -0.549 0.000 0.961 4 R CA -0.784 55.117 56.100 -0.331 0.000 0.881 4 R CB 1.901 32.072 30.300 -0.215 0.000 1.159 4 R HN 0.430 nan 8.270 nan 0.000 0.450 5 Y N 2.181 122.258 120.300 -0.371 0.000 2.352 5 Y HA 0.429 4.981 4.550 0.003 0.000 0.339 5 Y C -0.454 175.171 175.900 -0.459 0.000 0.992 5 Y CA -0.674 57.270 58.100 -0.260 0.000 1.100 5 Y CB 1.280 39.654 38.460 -0.142 0.000 1.192 5 Y HN 0.387 nan 8.280 nan 0.000 0.458 6 F N 0.359 120.373 119.950 0.107 0.000 2.520 6 F HA 0.566 5.095 4.527 0.003 0.000 0.322 6 F C 0.750 176.501 175.800 -0.081 0.000 1.103 6 F CA -1.315 56.731 58.000 0.078 0.000 0.926 6 F CB 2.161 41.237 39.000 0.127 0.000 1.154 6 F HN 0.705 nan 8.300 nan 0.000 0.453 7 G N 1.816 110.735 108.800 0.197 0.000 2.350 7 G HA2 -0.242 3.720 3.960 0.003 0.000 0.298 7 G HA3 -0.242 3.720 3.960 0.003 0.000 0.298 7 G C -0.135 174.713 174.900 -0.086 0.000 1.037 7 G CA -0.004 45.142 45.100 0.077 0.000 1.074 7 G HN 0.688 nan 8.290 nan 0.000 0.511 8 T N 1.028 115.550 114.554 -0.054 0.000 2.794 8 T HA 0.552 4.904 4.350 0.003 0.000 0.296 8 T C 1.022 175.609 174.700 -0.188 0.000 0.949 8 T CA 0.656 62.679 62.100 -0.129 0.000 1.101 8 T CB 1.179 69.991 68.868 -0.093 0.000 0.905 8 T HN 0.976 nan 8.240 nan 0.000 0.516 9 T N 1.084 115.446 114.554 -0.321 0.000 2.938 9 T HA 0.496 4.848 4.350 0.003 0.000 0.285 9 T C -1.861 172.719 174.700 -0.201 0.000 1.028 9 T CA -2.052 59.873 62.100 -0.291 0.000 1.005 9 T CB 1.062 69.648 68.868 -0.469 0.000 1.157 9 T HN 0.134 nan 8.240 nan 0.000 0.550 10 P HA 0.120 nan 4.420 nan 0.000 0.225 10 P C 1.284 178.561 177.300 -0.039 0.000 1.148 10 P CA 0.625 63.682 63.100 -0.072 0.000 0.779 10 P CB 0.156 31.832 31.700 -0.039 0.000 0.780 11 R N -1.448 119.037 120.500 -0.024 0.000 2.167 11 R HA 0.110 4.452 4.340 0.003 0.000 0.201 11 R C 0.002 176.412 176.300 0.184 0.000 1.024 11 R CA 0.376 56.540 56.100 0.107 0.000 1.053 11 R CB 0.462 30.907 30.300 0.242 0.000 0.987 11 R HN 0.212 nan 8.270 nan 0.000 0.493 12 Y N -3.353 116.944 120.300 -0.005 0.000 2.641 12 Y HA 0.562 5.114 4.550 0.003 0.000 0.333 12 Y C -1.512 174.384 175.900 -0.008 0.000 1.174 12 Y CA -1.327 56.772 58.100 -0.002 0.000 1.057 12 Y CB 1.054 39.513 38.460 -0.003 0.000 1.322 12 Y HN -0.287 nan 8.280 nan 0.000 0.457 13 S N 2.126 117.881 115.700 0.091 0.000 2.489 13 S HA 0.201 4.673 4.470 0.003 0.000 0.291 13 S C 0.559 175.211 174.600 0.088 0.000 1.151 13 S CA -0.788 57.423 58.200 0.019 0.000 1.082 13 S CB 1.440 64.735 63.200 0.159 0.000 1.019 13 S HN 0.747 nan 8.310 nan 0.000 0.492 14 E N 1.435 121.542 120.200 -0.154 0.000 2.085 14 E HA -0.098 4.254 4.350 0.003 0.000 0.194 14 E C 0.598 176.984 176.600 -0.357 0.000 0.994 14 E CA 0.879 57.024 56.400 -0.426 0.000 0.801 14 E CB 0.040 28.901 29.700 -1.398 0.000 0.743 14 E HN 0.653 nan 8.360 nan 0.000 0.453 15 A N 0.097 122.809 122.820 -0.180 0.000 2.520 15 A HA 0.538 4.860 4.320 0.003 0.000 0.298 15 A C -1.012 176.721 177.584 0.248 0.000 1.051 15 A CA -0.618 51.440 52.037 0.036 0.000 0.690 15 A CB 1.936 20.924 19.000 -0.020 0.000 1.281 15 A HN -0.067 nan 8.150 nan 0.000 0.402 16 V N 1.107 121.151 119.914 0.216 0.000 2.540 16 V HA 0.794 4.915 4.120 0.003 0.000 0.302 16 V C 0.594 176.808 176.094 0.199 0.000 1.035 16 V CA -0.066 62.306 62.300 0.121 0.000 0.873 16 V CB 1.977 33.795 31.823 -0.009 0.000 0.992 16 V HN 1.334 nan 8.190 nan 0.000 0.428 17 G N 2.479 111.371 108.800 0.154 0.000 2.461 17 G HA2 0.816 4.778 3.960 0.003 0.000 0.323 17 G HA3 0.816 4.778 3.960 0.003 0.000 0.323 17 G C -0.852 174.089 174.900 0.069 0.000 1.229 17 G CA -0.346 44.862 45.100 0.181 0.000 0.941 17 G HN 1.253 nan 8.290 nan 0.000 0.477 18 A N 2.129 125.013 122.820 0.106 0.000 2.491 18 A HA 0.603 4.925 4.320 0.003 0.000 0.293 18 A C 0.104 177.738 177.584 0.083 0.000 1.047 18 A CA -0.673 51.405 52.037 0.069 0.000 0.735 18 A CB 0.920 19.956 19.000 0.059 0.000 1.281 18 A HN 1.598 nan 8.150 nan 0.000 0.398 19 N N 1.076 119.810 118.700 0.056 0.000 2.689 19 N HA -0.125 4.617 4.740 0.003 0.000 0.263 19 N C 1.319 176.858 175.510 0.048 0.000 0.987 19 N CA 2.672 55.751 53.050 0.049 0.000 0.782 19 N CB -0.805 37.710 38.487 0.047 0.000 0.903 19 N HN 2.495 nan 8.380 nan 0.000 0.547 20 G N -1.178 107.648 108.800 0.043 0.000 2.302 20 G HA2 -0.333 3.629 3.960 0.003 0.000 0.263 20 G HA3 -0.333 3.629 3.960 0.003 0.000 0.263 20 G C 0.286 175.195 174.900 0.016 0.000 0.995 20 G CA 0.646 45.762 45.100 0.027 0.000 0.622 20 G HN 0.530 nan 8.290 nan 0.000 0.538 21 L N 0.549 121.792 121.223 0.034 0.000 2.418 21 L HA 0.679 5.020 4.340 0.003 0.000 0.265 21 L C 0.518 177.381 176.870 -0.011 0.000 1.143 21 L CA -0.563 54.266 54.840 -0.019 0.000 0.809 21 L CB 1.197 43.277 42.059 0.036 0.000 1.124 21 L HN 0.122 nan 8.230 nan 0.000 0.456 22 I N 1.891 122.356 120.570 -0.175 0.000 2.512 22 I HA 0.293 4.464 4.170 0.003 0.000 0.287 22 I C -1.160 174.795 176.117 -0.270 0.000 1.069 22 I CA -0.180 61.067 61.300 -0.088 0.000 1.056 22 I CB 1.764 39.724 38.000 -0.066 0.000 1.229 22 I HN 0.288 nan 8.210 nan 0.000 0.429 23 F N 6.470 126.437 119.950 0.028 0.000 2.402 23 F HA 0.478 5.007 4.527 0.003 0.000 0.355 23 F C -0.282 175.531 175.800 0.021 0.000 1.123 23 F CA -0.800 57.218 58.000 0.029 0.000 1.021 23 F CB 1.315 40.332 39.000 0.028 0.000 1.160 23 F HN 0.150 nan 8.300 nan 0.000 0.451 24 L N 2.245 123.551 121.223 0.139 0.000 2.357 24 L HA 0.399 4.741 4.340 0.003 0.000 0.273 24 L C 0.540 177.455 176.870 0.076 0.000 1.080 24 L CA -0.058 54.824 54.840 0.070 0.000 0.803 24 L CB 1.389 43.479 42.059 0.052 0.000 1.174 24 L HN 0.518 nan 8.230 nan 0.000 0.443 25 S N 0.690 116.399 115.700 0.015 0.000 2.580 25 S HA 0.367 4.838 4.470 0.003 0.000 0.266 25 S C 0.651 175.237 174.600 -0.023 0.000 1.354 25 S CA -0.099 58.094 58.200 -0.011 0.000 1.008 25 S CB 0.609 63.768 63.200 -0.068 0.000 0.898 25 S HN 0.871 nan 8.310 nan 0.000 0.555 29 P HA 0.350 nan 4.420 nan 0.000 0.271 29 P C -0.102 177.064 177.300 -0.222 0.000 1.216 29 P CA 0.266 63.162 63.100 -0.341 0.000 0.771 29 P CB 0.599 32.170 31.700 -0.215 0.000 0.864 30 E N 0.840 120.994 120.200 -0.077 0.000 2.465 30 E HA 0.124 4.476 4.350 0.003 0.000 0.209 30 E C 0.073 176.700 176.600 0.045 0.000 0.951 30 E CA 0.175 56.585 56.400 0.017 0.000 0.997 30 E CB 0.333 30.045 29.700 0.021 0.000 1.025 30 E HN 0.477 nan 8.360 nan 0.000 0.500 31 N N -0.018 118.696 118.700 0.023 0.000 2.416 31 N HA 0.459 5.201 4.740 0.003 0.000 0.276 31 N C -0.362 175.166 175.510 0.030 0.000 1.261 31 N CA 0.064 53.133 53.050 0.032 0.000 0.790 31 N CB 2.238 40.737 38.487 0.019 0.000 1.554 31 N HN 0.134 nan 8.380 nan 0.000 0.481 32 G N 0.340 109.162 108.800 0.038 0.000 2.663 32 G HA2 -0.146 3.815 3.960 0.003 0.000 0.686 32 G HA3 -0.146 3.815 3.960 0.003 0.000 0.686 32 G C -0.245 174.687 174.900 0.054 0.000 1.246 32 G CA -0.359 44.762 45.100 0.036 0.000 0.795 32 G HN 0.636 nan 8.290 nan 0.000 0.627 33 E N -0.972 119.256 120.200 0.047 0.000 2.354 33 E HA 0.136 4.488 4.350 0.003 0.000 0.203 33 E C 1.690 178.321 176.600 0.051 0.000 0.841 33 E CA 0.596 57.029 56.400 0.055 0.000 1.046 33 E CB 0.409 30.135 29.700 0.044 0.000 1.040 33 E HN 0.908 nan 8.360 nan 0.000 0.504 34 T N -1.347 113.230 114.554 0.039 0.000 2.828 34 T HA 0.406 4.757 4.350 0.003 0.000 0.290 34 T C 1.289 176.010 174.700 0.035 0.000 1.019 34 T CA -0.003 62.118 62.100 0.035 0.000 1.031 34 T CB 1.660 70.544 68.868 0.028 0.000 1.001 34 T HN 0.049 nan 8.240 nan 0.000 0.531 35 A N 1.325 124.165 122.820 0.034 0.000 1.940 35 A HA 0.127 4.449 4.320 0.003 0.000 0.219 35 A C 2.623 180.218 177.584 0.019 0.000 1.176 35 A CA 1.959 54.014 52.037 0.031 0.000 0.631 35 A CB -1.522 17.499 19.000 0.034 0.000 0.814 35 A HN 1.252 nan 8.150 nan 0.000 0.446 36 A N -0.288 122.543 122.820 0.018 0.000 1.897 36 A HA -0.106 4.216 4.320 0.003 0.000 0.215 36 A C 1.899 179.488 177.584 0.007 0.000 1.181 36 A CA 1.516 53.561 52.037 0.013 0.000 0.620 36 A CB -0.466 18.544 19.000 0.016 0.000 0.821 36 A HN 0.617 nan 8.150 nan 0.000 0.443 37 E N -0.260 119.946 120.200 0.010 0.000 2.077 37 E HA -0.212 4.140 4.350 0.003 0.000 0.193 37 E C 2.240 178.838 176.600 -0.004 0.000 0.989 37 E CA 1.417 57.821 56.400 0.007 0.000 0.800 37 E CB -0.177 29.532 29.700 0.015 0.000 0.746 37 E HN 0.715 nan 8.360 nan 0.000 0.452 38 Q N -0.132 119.667 119.800 -0.001 0.000 2.187 38 Q HA -0.058 4.284 4.340 0.003 0.000 0.199 38 Q C 2.096 178.068 176.000 -0.046 0.000 0.957 38 Q CA 1.299 57.091 55.803 -0.018 0.000 0.857 38 Q CB 0.164 28.902 28.738 0.000 0.000 0.929 38 Q HN 0.217 nan 8.270 nan 0.000 0.453 39 T N 0.995 115.528 114.554 -0.035 0.000 2.777 39 T HA -0.127 4.225 4.350 0.003 0.000 0.266 39 T C 1.963 176.607 174.700 -0.093 0.000 1.040 39 T CA 1.171 63.239 62.100 -0.054 0.000 1.141 39 T CB -0.245 68.613 68.868 -0.018 0.000 0.868 39 T HN 0.365 nan 8.240 nan 0.000 0.444 40 A N 1.600 124.382 122.820 -0.064 0.000 1.908 40 A HA -0.184 4.138 4.320 0.003 0.000 0.218 40 A C 2.076 179.609 177.584 -0.086 0.000 1.181 40 A CA 2.205 54.199 52.037 -0.071 0.000 0.627 40 A CB -0.887 18.097 19.000 -0.027 0.000 0.818 40 A HN 0.561 nan 8.150 nan 0.000 0.445 41 D N -0.934 119.426 120.400 -0.067 0.000 2.097 41 D HA -0.109 4.533 4.640 0.003 0.000 0.197 41 D C 1.773 178.021 176.300 -0.088 0.000 0.984 41 D CA 1.432 55.394 54.000 -0.063 0.000 0.826 41 D CB -0.039 40.733 40.800 -0.047 0.000 0.973 41 D HN 0.118 nan 8.370 nan 0.000 0.460 42 V N 0.433 120.278 119.914 -0.115 0.000 2.295 42 V HA -0.214 3.908 4.120 0.003 0.000 0.246 42 V C 2.542 178.531 176.094 -0.175 0.000 1.049 42 V CA 1.355 63.577 62.300 -0.130 0.000 1.024 42 V CB -0.473 31.268 31.823 -0.136 0.000 0.648 42 V HN 0.346 nan 8.190 nan 0.000 0.447 43 L N -0.100 120.941 121.223 -0.302 0.000 2.131 43 L HA -0.142 4.200 4.340 0.003 0.000 0.210 43 L C 2.639 179.323 176.870 -0.310 0.000 1.092 43 L CA 1.332 55.823 54.840 -0.582 0.000 0.759 43 L CB -0.741 40.669 42.059 -1.080 0.000 0.903 43 L HN 0.371 nan 8.230 nan 0.000 0.435 44 A N -0.408 122.318 122.820 -0.156 0.000 1.930 44 A HA -0.215 4.107 4.320 0.003 0.000 0.217 44 A C 2.241 179.807 177.584 -0.029 0.000 1.175 44 A CA 1.290 53.299 52.037 -0.046 0.000 0.627 44 A CB -0.332 18.645 19.000 -0.038 0.000 0.815 44 A HN 0.452 nan 8.150 nan 0.000 0.443 45 Q N -0.457 119.329 119.800 -0.023 0.000 2.050 45 Q HA -0.106 4.236 4.340 0.003 0.000 0.202 45 Q C 2.038 178.116 176.000 0.130 0.000 0.980 45 Q CA 1.522 57.352 55.803 0.045 0.000 0.840 45 Q CB -0.352 28.455 28.738 0.115 0.000 0.898 45 Q HN 0.724 nan 8.270 nan 0.000 0.424 46 I N 1.241 121.872 120.570 0.103 0.000 2.194 46 I HA -0.315 3.857 4.170 0.003 0.000 0.246 46 I C 1.725 177.950 176.117 0.180 0.000 1.093 46 I CA 1.148 62.541 61.300 0.154 0.000 1.355 46 I CB -0.313 37.713 38.000 0.045 0.000 1.046 46 I HN 0.179 nan 8.210 nan 0.000 0.413 47 D N 0.289 120.783 120.400 0.158 0.000 2.149 47 D HA -0.195 4.447 4.640 0.003 0.000 0.198 47 D C 2.245 178.563 176.300 0.030 0.000 0.990 47 D CA 0.978 55.072 54.000 0.157 0.000 0.839 47 D CB -0.288 40.618 40.800 0.177 0.000 0.948 47 D HN 0.206 nan 8.370 nan 0.000 0.460 48 R N -0.378 120.082 120.500 -0.068 0.000 2.073 48 R HA -0.105 4.237 4.340 0.003 0.000 0.229 48 R C 2.255 178.377 176.300 -0.297 0.000 1.120 48 R CA 0.926 56.877 56.100 -0.248 0.000 0.967 48 R CB -0.501 29.549 30.300 -0.416 0.000 0.862 48 R HN 0.279 nan 8.270 nan 0.000 0.436 49 W N 0.994 122.286 121.300 -0.012 0.000 2.388 49 W HA -0.054 4.608 4.660 0.003 0.000 0.294 49 W C 2.183 178.636 176.519 -0.110 0.000 1.212 49 W CA 0.280 57.594 57.345 -0.051 0.000 1.271 49 W CB -0.279 29.172 29.460 -0.015 0.000 1.126 49 W HN 0.044 nan 8.180 nan 0.000 0.535 50 L N 0.027 121.334 121.223 0.140 0.000 2.042 50 L HA -0.250 4.092 4.340 0.003 0.000 0.210 50 L C 2.662 179.514 176.870 -0.029 0.000 1.076 50 L CA 1.415 56.282 54.840 0.045 0.000 0.749 50 L CB -1.263 40.843 42.059 0.078 0.000 0.893 50 L HN 0.019 nan 8.230 nan 0.000 0.432 51 A N -0.635 122.163 122.820 -0.037 0.000 1.933 51 A HA -0.186 4.135 4.320 0.003 0.000 0.218 51 A C 2.214 179.748 177.584 -0.084 0.000 1.175 51 A CA 1.352 53.349 52.037 -0.065 0.000 0.628 51 A CB -0.346 18.612 19.000 -0.070 0.000 0.814 51 A HN 0.352 nan 8.150 nan 0.000 0.444 52 E N -0.483 119.656 120.200 -0.101 0.000 2.110 52 E HA -0.165 4.187 4.350 0.003 0.000 0.193 52 E C 1.651 178.115 176.600 -0.228 0.000 0.988 52 E CA 1.356 57.698 56.400 -0.096 0.000 0.804 52 E CB -0.369 29.324 29.700 -0.012 0.000 0.745 52 E HN 0.627 nan 8.360 nan 0.000 0.458 53 C N 0.343 119.430 119.300 -0.356 0.000 2.625 53 C HA 0.295 4.757 4.460 0.003 0.000 0.285 53 C C 1.398 176.278 174.990 -0.184 0.000 1.279 53 C CA 0.210 58.929 59.018 -0.499 0.000 1.698 53 C CB -0.959 26.478 27.740 -0.506 0.000 1.821 53 C HN 0.574 nan 8.230 nan 0.000 0.600 54 G N 1.559 110.289 108.800 -0.117 0.000 2.221 54 G HA2 -0.197 3.764 3.960 0.003 0.000 0.265 54 G HA3 -0.197 3.764 3.960 0.003 0.000 0.265 54 G C 0.078 174.907 174.900 -0.118 0.000 1.041 54 G CA 0.633 45.681 45.100 -0.086 0.000 0.807 54 G HN 0.602 nan 8.290 nan 0.000 0.502 55 S N -0.858 114.775 115.700 -0.111 0.000 2.841 55 S HA 0.827 5.299 4.470 0.003 0.000 0.318 55 S C -0.699 173.862 174.600 -0.066 0.000 1.127 55 S CA 0.548 58.678 58.200 -0.116 0.000 0.883 55 S CB 1.756 64.916 63.200 -0.067 0.000 1.271 55 S HN 1.077 nan 8.310 nan 0.000 0.567 56 D N -1.176 119.219 120.400 -0.009 0.000 2.713 56 D HA 0.250 4.892 4.640 0.003 0.000 0.306 56 D C 0.068 176.383 176.300 0.025 0.000 1.299 56 D CA -0.683 53.328 54.000 0.020 0.000 0.823 56 D CB 0.280 41.084 40.800 0.006 0.000 1.353 56 D HN 0.487 nan 8.370 nan 0.000 0.447 57 K N -0.624 119.722 120.400 -0.090 0.000 2.280 57 K HA 0.001 4.323 4.320 0.003 0.000 0.202 57 K C 1.382 177.807 176.600 -0.292 0.000 1.047 57 K CA 1.233 57.345 56.287 -0.293 0.000 0.942 57 K CB -0.325 31.671 32.500 -0.840 0.000 0.739 57 K HN 0.339 nan 8.250 nan 0.000 0.457 58 A N 1.220 123.926 122.820 -0.190 0.000 2.238 58 A HA 0.002 4.324 4.320 0.003 0.000 0.208 58 A C 0.223 177.595 177.584 -0.353 0.000 1.177 58 A CA 0.363 52.250 52.037 -0.249 0.000 0.804 58 A CB -0.415 18.448 19.000 -0.229 0.000 0.823 58 A HN 0.452 nan 8.150 nan 0.000 0.482 59 H N -1.702 117.306 119.070 -0.103 0.000 2.575 59 H HA 0.338 4.896 4.556 0.003 0.000 0.256 59 H C -0.628 174.670 175.328 -0.050 0.000 1.162 59 H CA -0.336 55.672 56.048 -0.068 0.000 0.969 59 H CB 0.591 30.317 29.762 -0.059 0.000 1.796 59 H HN 0.131 nan 8.280 nan 0.000 0.607 60 V N 1.957 121.884 119.914 0.021 0.000 2.498 60 V HA 0.044 4.166 4.120 0.003 0.000 0.279 60 V C 1.125 177.233 176.094 0.025 0.000 1.048 60 V CA 0.042 62.368 62.300 0.043 0.000 0.967 60 V CB 1.420 33.302 31.823 0.098 0.000 0.988 60 V HN 0.485 nan 8.190 nan 0.000 0.473 61 L N 2.251 123.483 121.223 0.015 0.000 2.253 61 L HA 0.355 4.697 4.340 0.003 0.000 0.205 61 L C 0.437 177.327 176.870 0.034 0.000 1.078 61 L CA 0.750 55.594 54.840 0.006 0.000 0.805 61 L CB 0.201 42.245 42.059 -0.026 0.000 0.963 61 L HN 0.646 nan 8.230 nan 0.000 0.459 62 D N -0.851 119.575 120.400 0.044 0.000 2.859 62 D HA 0.647 5.289 4.640 0.003 0.000 0.223 62 D C -1.472 174.881 176.300 0.089 0.000 1.218 62 D CA -0.181 53.852 54.000 0.055 0.000 0.850 62 D CB 2.286 43.098 40.800 0.019 0.000 1.656 62 D HN 0.061 nan 8.370 nan 0.000 0.484 63 A N 2.021 124.891 122.820 0.084 0.000 2.437 63 A HA 0.604 4.926 4.320 0.003 0.000 0.293 63 A C -1.497 176.034 177.584 -0.089 0.000 1.038 63 A CA -0.611 51.462 52.037 0.059 0.000 0.708 63 A CB 1.388 20.528 19.000 0.232 0.000 1.251 63 A HN 0.340 nan 8.150 nan 0.000 0.409 64 V N 3.537 123.360 119.914 -0.153 0.000 2.370 64 V HA 0.435 4.557 4.120 0.003 0.000 0.283 64 V C -0.309 175.504 176.094 -0.468 0.000 1.023 64 V CA -0.152 61.947 62.300 -0.334 0.000 0.857 64 V CB 1.136 32.728 31.823 -0.385 0.000 0.985 64 V HN 0.703 nan 8.190 nan 0.000 0.443 65 I N 5.506 125.786 120.570 -0.483 0.000 2.354 65 I HA 0.390 4.562 4.170 0.003 0.000 0.286 65 I C -0.984 174.910 176.117 -0.371 0.000 1.007 65 I CA -0.503 60.566 61.300 -0.385 0.000 1.167 65 I CB 0.948 38.744 38.000 -0.340 0.000 1.320 65 I HN 0.486 nan 8.210 nan 0.000 0.458 66 Y N 6.591 126.865 120.300 -0.043 0.000 2.350 66 Y HA 0.496 5.048 4.550 0.003 0.000 0.340 66 Y C -0.003 175.894 175.900 -0.006 0.000 1.006 66 Y CA -0.536 57.552 58.100 -0.019 0.000 1.166 66 Y CB 0.748 39.204 38.460 -0.006 0.000 1.168 66 Y HN 0.354 nan 8.280 nan 0.000 0.502 67 L N 4.062 125.371 121.223 0.144 0.000 2.307 67 L HA 0.468 4.810 4.340 0.003 0.000 0.284 67 L C 1.548 178.480 176.870 0.102 0.000 1.023 67 L CA -0.759 54.144 54.840 0.104 0.000 0.810 67 L CB 1.886 43.995 42.059 0.083 0.000 1.231 67 L HN 0.705 nan 8.230 nan 0.000 0.423 68 R N 1.024 121.582 120.500 0.096 0.000 2.091 68 R HA -0.127 4.215 4.340 0.003 0.000 0.238 68 R C 0.271 176.604 176.300 0.056 0.000 1.136 68 R CA 1.550 57.696 56.100 0.078 0.000 0.959 68 R CB 0.262 30.612 30.300 0.083 0.000 0.856 68 R HN 0.721 nan 8.270 nan 0.000 0.437 72 D N 0.181 120.633 120.400 0.087 0.000 2.325 72 D HA 0.182 4.824 4.640 0.003 0.000 0.225 72 D C 1.330 177.699 176.300 0.115 0.000 1.096 72 D CA -0.436 53.615 54.000 0.084 0.000 0.844 72 D CB 0.248 41.089 40.800 0.067 0.000 0.925 72 D HN 0.319 nan 8.370 nan 0.000 0.513 73 Y N 2.049 122.345 120.300 -0.006 0.000 2.089 73 Y HA -0.236 4.316 4.550 0.003 0.000 0.282 73 Y C 2.269 178.164 175.900 -0.008 0.000 1.139 73 Y CA 1.843 59.932 58.100 -0.019 0.000 1.123 73 Y CB -0.462 37.984 38.460 -0.023 0.000 0.980 73 Y HN 0.020 nan 8.280 nan 0.000 0.493 74 A N 0.177 123.000 122.820 0.005 0.000 1.883 74 A HA -0.183 4.139 4.320 0.003 0.000 0.217 74 A C 1.607 179.150 177.584 -0.067 0.000 1.186 74 A CA 1.256 53.248 52.037 -0.076 0.000 0.624 74 A CB -0.918 18.089 19.000 0.012 0.000 0.822 74 A HN 0.603 nan 8.150 nan 0.000 0.444 78 G N 1.319 110.127 108.800 0.013 0.000 2.440 78 G HA2 -0.174 3.788 3.960 0.003 0.000 0.218 78 G HA3 -0.174 3.788 3.960 0.003 0.000 0.218 78 G C 1.386 176.328 174.900 0.070 0.000 1.154 78 G CA 1.745 46.867 45.100 0.036 0.000 0.767 78 G HN 0.181 nan 8.290 nan 0.000 0.552 79 V N -0.031 119.933 119.914 0.083 0.000 2.407 79 V HA -0.049 4.073 4.120 0.003 0.000 0.245 79 V C 2.271 178.464 176.094 0.165 0.000 1.041 79 V CA 1.345 63.702 62.300 0.094 0.000 1.040 79 V CB -0.586 31.270 31.823 0.055 0.000 0.671 79 V HN 0.657 nan 8.190 nan 0.000 0.455 80 W N 1.802 123.109 121.300 0.011 0.000 2.335 80 W HA -0.220 4.442 4.660 0.002 0.000 0.311 80 W C 1.910 178.517 176.519 0.146 0.000 1.213 80 W CA 2.241 59.632 57.345 0.077 0.000 1.274 80 W CB -0.386 29.078 29.460 0.006 0.000 1.148 80 W HN 0.353 nan 8.180 nan 0.000 0.498 81 D N 0.634 121.163 120.400 0.215 0.000 2.182 81 D HA -0.134 4.507 4.640 0.003 0.000 0.201 81 D C 2.258 178.554 176.300 -0.007 0.000 0.986 81 D CA 2.059 56.107 54.000 0.080 0.000 0.847 81 D CB -0.743 40.121 40.800 0.107 0.000 0.942 81 D HN 0.193 nan 8.370 nan 0.000 0.467 82 A N -0.909 121.933 122.820 0.035 0.000 2.169 82 A HA -0.014 4.308 4.320 0.003 0.000 0.212 82 A C 1.881 179.479 177.584 0.024 0.000 1.153 82 A CA 0.407 52.456 52.037 0.020 0.000 0.756 82 A CB -0.642 18.383 19.000 0.041 0.000 0.813 82 A HN 0.381 nan 8.150 nan 0.000 0.471 83 W N -0.453 120.727 121.300 -0.200 0.000 2.574 83 W HA 0.276 4.938 4.660 0.003 0.000 0.282 83 W C 0.521 176.853 176.519 -0.312 0.000 1.197 83 W CA 0.474 57.679 57.345 -0.233 0.000 1.376 83 W CB -0.235 29.077 29.460 -0.247 0.000 1.091 83 W HN -0.060 nan 8.180 nan 0.000 0.569 84 V N 3.002 122.632 119.914 -0.473 0.000 2.788 84 V HA 0.216 4.338 4.120 0.003 0.000 0.307 84 V C 0.548 176.322 176.094 -0.533 0.000 1.069 84 V CA 0.387 62.265 62.300 -0.705 0.000 1.173 84 V CB 0.347 31.794 31.823 -0.627 0.000 0.925 84 V HN 0.181 nan 8.190 nan 0.000 0.492 85 A N 6.411 128.915 122.820 -0.526 0.000 2.347 85 A HA 0.679 5.001 4.320 0.003 0.000 0.287 85 A C 0.579 178.019 177.584 -0.240 0.000 1.199 85 A CA 0.099 51.921 52.037 -0.359 0.000 0.851 85 A CB 0.076 18.869 19.000 -0.345 0.000 1.118 85 A HN 1.611 nan 8.150 nan 0.000 0.525 86 A N 2.325 125.034 122.820 -0.184 0.000 2.546 86 A HA 0.457 4.779 4.320 0.003 0.000 0.243 86 A C 1.673 179.190 177.584 -0.112 0.000 1.063 86 A CA 0.823 52.784 52.037 -0.126 0.000 0.757 86 A CB -0.606 18.334 19.000 -0.099 0.000 0.991 86 A HN 2.698 nan 8.150 nan 0.000 0.503 87 G N 2.171 110.919 108.800 -0.087 0.000 2.205 87 G HA2 -0.279 3.683 3.960 0.003 0.000 0.261 87 G HA3 -0.279 3.683 3.960 0.003 0.000 0.261 87 G C 0.549 175.395 174.900 -0.090 0.000 0.980 87 G CA 0.731 45.785 45.100 -0.076 0.000 0.632 87 G HN 0.944 nan 8.290 nan 0.000 0.533 88 R N 1.013 121.441 120.500 -0.119 0.000 2.772 88 R HA 0.301 4.643 4.340 0.003 0.000 0.358 88 R C 0.370 176.592 176.300 -0.131 0.000 1.143 88 R CA 0.380 56.398 56.100 -0.137 0.000 1.153 88 R CB 0.537 30.722 30.300 -0.192 0.000 1.329 88 R HN 0.443 nan 8.270 nan 0.000 0.615 89 T N -0.573 113.934 114.554 -0.078 0.000 2.869 89 T HA 0.402 4.754 4.350 0.003 0.000 0.295 89 T C -1.469 173.254 174.700 0.039 0.000 0.987 89 T CA -1.308 60.776 62.100 -0.027 0.000 1.109 89 T CB 1.335 70.221 68.868 0.031 0.000 0.932 89 T HN 0.012 nan 8.240 nan 0.000 0.518 90 P HA 0.454 nan 4.420 nan 0.000 0.278 90 P C -0.405 176.981 177.300 0.143 0.000 1.266 90 P CA -0.746 62.429 63.100 0.125 0.000 0.807 90 P CB 0.447 32.261 31.700 0.190 0.000 1.094 91 A N 1.375 124.250 122.820 0.092 0.000 2.498 91 A HA 0.296 4.618 4.320 0.003 0.000 0.239 91 A C 0.445 178.075 177.584 0.076 0.000 1.068 91 A CA 0.207 52.286 52.037 0.070 0.000 0.766 91 A CB -0.312 18.712 19.000 0.040 0.000 1.003 91 A HN 0.600 nan 8.150 nan 0.000 0.497 92 R N 0.517 121.038 120.500 0.034 0.000 2.698 92 R HA 0.652 4.994 4.340 0.003 0.000 0.275 92 R C -1.248 175.005 176.300 -0.077 0.000 1.001 92 R CA -0.213 55.865 56.100 -0.037 0.000 0.896 92 R CB 2.157 32.417 30.300 -0.066 0.000 1.218 92 R HN 1.075 nan 8.270 nan 0.000 0.462 93 A N 1.768 124.505 122.820 -0.138 0.000 2.486 93 A HA 0.613 4.934 4.320 0.003 0.000 0.300 93 A C -1.670 175.795 177.584 -0.198 0.000 1.048 93 A CA -0.611 51.345 52.037 -0.135 0.000 0.696 93 A CB 1.712 20.647 19.000 -0.109 0.000 1.278 93 A HN 0.754 nan 8.150 nan 0.000 0.405 94 C N 2.778 121.992 119.300 -0.143 0.000 2.446 94 C HA 0.828 5.290 4.460 0.003 0.000 0.329 94 C C -0.687 174.243 174.990 -0.100 0.000 1.166 94 C CA 0.114 59.053 59.018 -0.131 0.000 1.341 94 C CB -0.096 27.638 27.740 -0.010 0.000 1.970 94 C HN 1.652 nan 8.230 nan 0.000 0.452 95 V N 2.734 122.600 119.914 -0.081 0.000 3.130 95 V HA 0.663 4.785 4.120 0.003 0.000 0.310 95 V C -0.715 175.412 176.094 0.056 0.000 1.158 95 V CA -0.622 61.670 62.300 -0.014 0.000 1.029 95 V CB 1.803 33.644 31.823 0.030 0.000 1.057 95 V HN 0.911 nan 8.190 nan 0.000 0.436 96 E N 1.275 121.502 120.200 0.045 0.000 2.167 96 E HA 0.714 5.066 4.350 0.003 0.000 0.284 96 E C -0.499 176.148 176.600 0.078 0.000 1.016 96 E CA -0.297 56.138 56.400 0.058 0.000 0.817 96 E CB 1.336 31.047 29.700 0.018 0.000 1.080 96 E HN 1.313 nan 8.360 nan 0.000 0.397 97 A N 5.118 127.995 122.820 0.095 0.000 2.513 97 A HA 0.408 4.730 4.320 0.003 0.000 0.296 97 A C -0.808 176.796 177.584 0.034 0.000 1.052 97 A CA -0.795 51.269 52.037 0.046 0.000 0.714 97 A CB 1.107 20.113 19.000 0.010 0.000 1.279 97 A HN 0.707 nan 8.150 nan 0.000 0.397 98 R N 1.056 121.562 120.500 0.011 0.000 2.594 98 R HA 0.528 4.870 4.340 0.003 0.000 0.272 98 R C -0.424 175.885 176.300 0.014 0.000 1.074 98 R CA -0.060 56.051 56.100 0.019 0.000 1.105 98 R CB 0.414 30.715 30.300 0.002 0.000 1.008 98 R HN 0.648 nan 8.270 nan 0.000 0.472 99 L N 0.523 121.786 121.223 0.066 0.000 2.397 99 L HA 0.384 4.726 4.340 0.003 0.000 0.266 99 L C 1.495 178.406 176.870 0.069 0.000 1.040 99 L CA -0.568 54.349 54.840 0.129 0.000 0.800 99 L CB 0.772 43.027 42.059 0.327 0.000 1.324 99 L HN 0.700 nan 8.230 nan 0.000 0.469 100 A N -0.196 122.701 122.820 0.130 0.000 2.024 100 A HA -0.029 4.293 4.320 0.003 0.000 0.220 100 A C 1.042 178.396 177.584 -0.384 0.000 1.164 100 A CA 1.249 53.241 52.037 -0.075 0.000 0.643 100 A CB -0.311 18.721 19.000 0.054 0.000 0.806 100 A HN 0.640 nan 8.150 nan 0.000 0.451 101 R N -1.560 118.512 120.500 -0.714 0.000 2.740 101 R HA 0.363 4.705 4.340 0.003 0.000 0.282 101 R C -2.317 173.727 176.300 -0.427 0.000 0.969 101 R CA -1.996 53.607 56.100 -0.829 0.000 0.918 101 R CB 1.185 30.505 30.300 -1.634 0.000 1.175 101 R HN -0.033 nan 8.270 nan 0.000 0.464 102 P HA -0.073 nan 4.420 nan 0.000 0.223 102 P C 0.030 177.289 177.300 -0.068 0.000 1.151 102 P CA 0.991 64.016 63.100 -0.125 0.000 0.787 102 P CB 0.390 32.029 31.700 -0.102 0.000 0.788 103 E N -1.943 118.192 120.200 -0.110 0.000 2.358 103 E HA -0.082 4.270 4.350 0.003 0.000 0.195 103 E C 0.111 176.830 176.600 0.198 0.000 1.010 103 E CA 0.333 56.745 56.400 0.022 0.000 0.856 103 E CB -0.544 29.170 29.700 0.023 0.000 0.795 103 E HN 0.265 nan 8.360 nan 0.000 0.504 104 W N 1.620 122.923 121.300 0.005 0.000 2.356 104 W HA 0.238 4.899 4.660 0.002 0.000 0.311 104 W C 0.969 177.495 176.519 0.011 0.000 1.328 104 W CA -0.791 56.558 57.345 0.008 0.000 1.251 104 W CB 0.228 29.690 29.460 0.003 0.000 1.280 104 W HN 0.053 nan 8.180 nan 0.000 0.524 105 R N 1.695 122.326 120.500 0.218 0.000 2.335 105 R HA 0.257 4.598 4.340 0.003 0.000 0.210 105 R C -0.328 176.033 176.300 0.102 0.000 0.892 105 R CA 0.007 56.186 56.100 0.131 0.000 1.048 105 R CB 1.056 31.412 30.300 0.094 0.000 1.067 105 R HN 0.177 nan 8.270 nan 0.000 0.524 106 V N 0.823 120.788 119.914 0.084 0.000 2.924 106 V HA 0.302 4.424 4.120 0.003 0.000 0.300 106 V C -2.007 174.092 176.094 0.007 0.000 1.227 106 V CA -0.704 61.624 62.300 0.046 0.000 0.954 106 V CB 2.388 34.217 31.823 0.009 0.000 1.055 106 V HN 0.150 nan 8.190 nan 0.000 0.429 107 E N 5.523 125.756 120.200 0.056 0.000 2.256 107 E HA 0.663 5.015 4.350 0.003 0.000 0.268 107 E C -1.701 174.940 176.600 0.067 0.000 0.877 107 E CA -0.734 55.691 56.400 0.041 0.000 0.757 107 E CB 2.099 31.857 29.700 0.097 0.000 1.183 107 E HN 0.738 nan 8.360 nan 0.000 0.418 108 I N 3.921 124.492 120.570 0.003 0.000 2.436 108 I HA 0.343 4.515 4.170 0.003 0.000 0.289 108 I C -0.347 175.777 176.117 0.012 0.000 1.010 108 I CA -0.823 60.461 61.300 -0.026 0.000 1.098 108 I CB 1.785 39.761 38.000 -0.040 0.000 1.266 108 I HN 0.246 nan 8.210 nan 0.000 0.434 109 K N 7.287 127.692 120.400 0.008 0.000 2.339 109 K HA 0.527 4.849 4.320 0.003 0.000 0.264 109 K C -1.198 175.434 176.600 0.054 0.000 0.986 109 K CA -0.592 55.728 56.287 0.055 0.000 0.866 109 K CB 1.312 33.879 32.500 0.112 0.000 1.103 109 K HN 0.470 nan 8.250 nan 0.000 0.441 110 I N 3.115 123.729 120.570 0.073 0.000 2.441 110 I HA 0.264 4.436 4.170 0.003 0.000 0.295 110 I C 0.039 176.166 176.117 0.017 0.000 0.994 110 I CA -0.521 60.824 61.300 0.074 0.000 1.144 110 I CB 1.973 40.037 38.000 0.106 0.000 1.314 110 I HN 0.502 nan 8.210 nan 0.000 0.445 111 T N 5.216 119.745 114.554 -0.042 0.000 2.792 111 T HA 0.792 5.144 4.350 0.003 0.000 0.280 111 T C -0.110 174.496 174.700 -0.157 0.000 0.990 111 T CA -0.499 61.462 62.100 -0.230 0.000 0.960 111 T CB 2.038 70.727 68.868 -0.299 0.000 0.939 111 T HN 0.771 nan 8.240 nan 0.000 0.439 112 A N 2.254 124.957 122.820 -0.195 0.000 2.524 112 A HA 0.963 5.285 4.320 0.003 0.000 0.286 112 A C -0.708 176.818 177.584 -0.096 0.000 1.203 112 A CA -0.859 51.127 52.037 -0.085 0.000 0.736 112 A CB 1.268 20.257 19.000 -0.017 0.000 1.322 112 A HN 1.022 nan 8.150 nan 0.000 0.424 113 V N -1.848 118.052 119.914 -0.023 0.000 2.769 113 V HA 0.623 4.745 4.120 0.003 0.000 0.312 113 V C -0.431 175.642 176.094 -0.036 0.000 1.061 113 V CA -1.102 61.188 62.300 -0.018 0.000 0.931 113 V CB 1.398 33.234 31.823 0.020 0.000 1.010 113 V HN 0.810 nan 8.190 nan 0.000 0.433 114 K N 2.612 122.982 120.400 -0.050 0.000 2.382 114 K HA 0.339 4.661 4.320 0.003 0.000 0.275 114 K C 0.106 176.625 176.600 -0.135 0.000 1.009 114 K CA -0.266 55.970 56.287 -0.086 0.000 0.970 114 K CB 0.633 33.109 32.500 -0.040 0.000 0.934 114 K HN 0.672 nan 8.250 nan 0.000 0.479 115 R N 2.050 122.404 120.500 -0.244 0.000 2.590 115 R HA 0.011 4.353 4.340 0.003 0.000 0.274 115 R C -0.012 176.221 176.300 -0.112 0.000 1.061 115 R CA -0.159 55.781 56.100 -0.266 0.000 1.081 115 R CB 0.300 30.404 30.300 -0.325 0.000 0.984 115 R HN 0.530 nan 8.270 nan 0.000 0.448 116 D N 0.000 120.361 120.400 -0.065 0.000 6.856 116 D HA 0.000 4.642 4.640 0.003 0.000 0.175 116 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 116 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683