REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lja_1_C DATA FIRST_RESID 15 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPK 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.609 176.600 0.016 0.000 0.988 15 K CA 0.000 56.294 56.287 0.013 0.000 0.838 15 K CB 0.000 32.508 32.500 0.013 0.000 1.064 16 T N 0.808 115.373 114.554 0.018 0.000 2.898 16 T HA 0.202 4.552 4.350 -0.000 0.000 0.301 16 T C 1.254 175.971 174.700 0.029 0.000 1.049 16 T CA -0.451 61.662 62.100 0.022 0.000 1.095 16 T CB 1.108 69.990 68.868 0.023 0.000 0.976 16 T HN 0.653 nan 8.240 nan 0.000 0.539 17 R N 1.280 121.802 120.500 0.037 0.000 2.105 17 R HA -0.094 4.246 4.340 -0.000 0.000 0.239 17 R C 2.830 179.158 176.300 0.047 0.000 1.135 17 R CA 1.500 57.628 56.100 0.046 0.000 0.967 17 R CB -0.699 29.640 30.300 0.065 0.000 0.861 17 R HN 0.702 nan 8.270 nan 0.000 0.442 18 S N 0.816 116.545 115.700 0.049 0.000 2.351 18 S HA -0.190 4.280 4.470 -0.000 0.000 0.220 18 S C 2.166 176.791 174.600 0.042 0.000 1.035 18 S CA 1.942 60.174 58.200 0.053 0.000 1.031 18 S CB -0.304 62.931 63.200 0.057 0.000 0.928 18 S HN 0.542 nan 8.310 nan 0.000 0.433 19 S N 1.815 117.535 115.700 0.034 0.000 2.383 19 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 19 S C 1.799 176.412 174.600 0.022 0.000 1.026 19 S CA 1.168 59.383 58.200 0.026 0.000 0.981 19 S CB -0.401 62.812 63.200 0.022 0.000 0.818 19 S HN 0.454 nan 8.310 nan 0.000 0.472 20 R N 1.308 121.822 120.500 0.024 0.000 2.152 20 R HA 0.113 4.453 4.340 -0.000 0.000 0.232 20 R C 2.007 178.319 176.300 0.019 0.000 1.117 20 R CA 1.195 57.308 56.100 0.021 0.000 0.981 20 R CB -0.526 29.788 30.300 0.024 0.000 0.870 20 R HN 0.552 nan 8.270 nan 0.000 0.451 21 A N -0.902 121.931 122.820 0.023 0.000 2.267 21 A HA 0.305 4.625 4.320 -0.000 0.000 0.213 21 A C 1.164 178.752 177.584 0.006 0.000 1.192 21 A CA 0.453 52.499 52.037 0.015 0.000 0.851 21 A CB 0.228 19.242 19.000 0.022 0.000 0.881 21 A HN 0.466 nan 8.150 nan 0.000 0.494 22 G N -0.685 108.123 108.800 0.013 0.000 2.165 22 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.226 22 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.226 22 G C -0.217 174.692 174.900 0.015 0.000 1.035 22 G CA 0.266 45.371 45.100 0.009 0.000 0.744 22 G HN 0.434 nan 8.290 nan 0.000 0.501 23 L N -0.561 120.682 121.223 0.033 0.000 2.354 23 L HA 0.465 4.805 4.340 -0.000 0.000 0.269 23 L C 1.245 178.169 176.870 0.090 0.000 1.005 23 L CA -1.264 53.609 54.840 0.056 0.000 0.819 23 L CB 1.634 43.734 42.059 0.068 0.000 1.311 23 L HN -0.026 nan 8.230 nan 0.000 0.423 24 Q N 1.106 120.983 119.800 0.129 0.000 2.096 24 Q HA 0.110 4.450 4.340 -0.000 0.000 0.197 24 Q C 0.079 176.231 176.000 0.253 0.000 0.964 24 Q CA 0.992 56.899 55.803 0.173 0.000 0.838 24 Q CB 0.064 28.921 28.738 0.198 0.000 0.906 24 Q HN 0.348 nan 8.270 nan 0.000 0.444 25 F N 3.184 123.142 119.950 0.012 0.000 2.518 25 F HA 0.120 4.647 4.527 -0.000 0.000 0.359 25 F C -1.652 174.160 175.800 0.019 0.000 1.118 25 F CA -2.584 55.425 58.000 0.015 0.000 1.287 25 F CB 0.238 39.248 39.000 0.016 0.000 1.132 25 F HN -0.057 nan 8.300 nan 0.000 0.587 26 P HA 0.080 nan 4.420 nan 0.000 0.279 26 P C 0.642 177.985 177.300 0.072 0.000 1.318 26 P CA 0.116 63.236 63.100 0.032 0.000 0.819 26 P CB 0.957 32.636 31.700 -0.035 0.000 0.927 27 V N 4.434 124.401 119.914 0.088 0.000 2.295 27 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 27 V C 2.769 178.936 176.094 0.122 0.000 1.049 27 V CA 2.729 65.091 62.300 0.103 0.000 1.024 27 V CB -1.627 30.253 31.823 0.096 0.000 0.648 27 V HN 0.615 nan 8.190 nan 0.000 0.447 28 G N -0.263 108.595 108.800 0.096 0.000 2.469 28 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.219 28 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.219 28 G C 1.727 176.681 174.900 0.090 0.000 1.150 28 G CA 1.227 46.380 45.100 0.088 0.000 0.763 28 G HN 0.463 nan 8.290 nan 0.000 0.561 29 R N -0.156 120.382 120.500 0.064 0.000 2.066 29 R HA -0.012 4.328 4.340 -0.000 0.000 0.232 29 R C 2.677 179.026 176.300 0.083 0.000 1.131 29 R CA 1.474 57.605 56.100 0.051 0.000 0.955 29 R CB -0.440 29.868 30.300 0.014 0.000 0.851 29 R HN 0.237 nan 8.270 nan 0.000 0.432 30 V N 0.927 120.897 119.914 0.094 0.000 2.287 30 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 30 V C 2.476 178.651 176.094 0.135 0.000 1.053 30 V CA 2.194 64.555 62.300 0.101 0.000 1.027 30 V CB -0.936 30.947 31.823 0.100 0.000 0.646 30 V HN 0.508 nan 8.190 nan 0.000 0.447 31 H N 0.590 119.689 119.070 0.048 0.000 2.353 31 H HA -0.181 4.376 4.556 0.002 0.000 0.298 31 H C 2.491 177.849 175.328 0.049 0.000 1.103 31 H CA 2.422 58.498 56.048 0.046 0.000 1.293 31 H CB -0.092 29.694 29.762 0.039 0.000 1.372 31 H HN 0.361 nan 8.280 nan 0.000 0.501 32 R N -0.049 120.574 120.500 0.205 0.000 2.073 32 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 32 R C 2.624 178.998 176.300 0.125 0.000 1.120 32 R CA 1.019 57.187 56.100 0.113 0.000 0.967 32 R CB -0.152 30.179 30.300 0.051 0.000 0.862 32 R HN 0.281 nan 8.270 nan 0.000 0.436 33 L N 0.823 122.121 121.223 0.125 0.000 2.131 33 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 33 L C 2.371 179.363 176.870 0.203 0.000 1.092 33 L CA 0.918 55.840 54.840 0.136 0.000 0.759 33 L CB -0.309 41.819 42.059 0.115 0.000 0.903 33 L HN 0.279 nan 8.230 nan 0.000 0.435 34 L N -0.642 120.696 121.223 0.193 0.000 2.131 34 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 34 L C 2.828 179.862 176.870 0.274 0.000 1.092 34 L CA 1.255 56.234 54.840 0.231 0.000 0.759 34 L CB -0.344 41.780 42.059 0.108 0.000 0.903 34 L HN 0.257 nan 8.230 nan 0.000 0.435 35 R N -0.195 120.426 120.500 0.202 0.000 2.062 35 R HA -0.137 4.203 4.340 -0.000 0.000 0.226 35 R C 2.274 178.625 176.300 0.085 0.000 1.125 35 R CA 0.932 57.116 56.100 0.140 0.000 0.966 35 R CB -0.271 30.097 30.300 0.113 0.000 0.861 35 R HN 0.180 nan 8.270 nan 0.000 0.433 36 K N 0.544 120.991 120.400 0.079 0.000 2.113 36 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 36 K C 1.933 178.522 176.600 -0.017 0.000 1.047 36 K CA 1.677 57.985 56.287 0.034 0.000 0.928 36 K CB -0.266 32.261 32.500 0.045 0.000 0.716 36 K HN 0.295 nan 8.250 nan 0.000 0.446 37 G N 0.153 108.948 108.800 -0.008 0.000 2.598 37 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 37 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 37 G C -0.302 174.214 174.900 -0.640 0.000 1.131 37 G CA 0.483 45.400 45.100 -0.304 0.000 0.785 37 G HN 0.617 nan 8.290 nan 0.000 0.539 38 N N -1.646 116.866 118.700 -0.314 0.000 2.708 38 N HA -0.208 4.532 4.740 -0.000 0.000 0.255 38 N C 0.147 175.480 175.510 -0.294 0.000 1.046 38 N CA 0.356 53.267 53.050 -0.232 0.000 0.715 38 N CB -1.296 37.079 38.487 -0.188 0.000 0.895 38 N HN 0.525 nan 8.380 nan 0.000 0.545 39 Y N -0.686 119.622 120.300 0.014 0.000 2.476 39 Y HA 0.473 5.023 4.550 -0.001 0.000 0.283 39 Y C 1.342 177.245 175.900 0.005 0.000 1.109 39 Y CA 0.662 58.768 58.100 0.009 0.000 1.246 39 Y CB 0.664 39.129 38.460 0.009 0.000 1.068 39 Y HN 0.441 nan 8.280 nan 0.000 0.552 40 A N -0.882 122.016 122.820 0.130 0.000 2.586 40 A HA 0.420 4.740 4.320 -0.000 0.000 0.291 40 A C 0.039 177.657 177.584 0.055 0.000 1.062 40 A CA -0.618 51.464 52.037 0.076 0.000 0.666 40 A CB 0.534 19.578 19.000 0.073 0.000 1.281 40 A HN -0.051 nan 8.150 nan 0.000 0.421 41 E N 0.002 120.225 120.200 0.037 0.000 2.110 41 E HA -0.054 4.295 4.350 -0.000 0.000 0.193 41 E C 0.522 177.146 176.600 0.040 0.000 0.988 41 E CA 1.601 58.019 56.400 0.031 0.000 0.804 41 E CB -0.008 29.705 29.700 0.021 0.000 0.745 41 E HN 0.505 nan 8.360 nan 0.000 0.458 42 R N -1.425 119.101 120.500 0.044 0.000 2.807 42 R HA 0.579 4.919 4.340 -0.000 0.000 0.276 42 R C -1.444 174.889 176.300 0.056 0.000 0.979 42 R CA -0.778 55.352 56.100 0.050 0.000 0.928 42 R CB 2.621 32.943 30.300 0.037 0.000 1.191 42 R HN -0.213 nan 8.270 nan 0.000 0.471 43 V N 1.686 121.644 119.914 0.074 0.000 2.407 43 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 43 V C 0.422 176.530 176.094 0.024 0.000 1.018 43 V CA -0.876 61.448 62.300 0.040 0.000 0.842 43 V CB 1.646 33.503 31.823 0.055 0.000 0.996 43 V HN 0.942 nan 8.190 nan 0.000 0.426 44 G N 2.840 111.630 108.800 -0.017 0.000 2.483 44 G HA2 0.424 4.384 3.960 -0.000 0.000 0.248 44 G HA3 0.424 4.384 3.960 -0.000 0.000 0.248 44 G C 1.102 175.967 174.900 -0.057 0.000 1.248 44 G CA 0.222 45.313 45.100 -0.014 0.000 0.838 44 G HN 1.029 nan 8.290 nan 0.000 0.566 45 A N 1.522 124.343 122.820 0.001 0.000 1.948 45 A HA -0.023 4.297 4.320 -0.000 0.000 0.220 45 A C 2.549 180.117 177.584 -0.027 0.000 1.177 45 A CA 2.372 54.418 52.037 0.015 0.000 0.636 45 A CB -0.737 18.301 19.000 0.063 0.000 0.815 45 A HN 1.061 nan 8.150 nan 0.000 0.449 46 G N -1.143 107.648 108.800 -0.015 0.000 2.484 46 G HA2 0.151 4.111 3.960 -0.000 0.000 0.218 46 G HA3 0.151 4.111 3.960 -0.000 0.000 0.218 46 G C 1.616 176.519 174.900 0.005 0.000 1.130 46 G CA 1.144 46.251 45.100 0.011 0.000 0.784 46 G HN 0.752 nan 8.290 nan 0.000 0.543 47 A N 2.054 124.836 122.820 -0.064 0.000 1.865 47 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 47 A C 0.962 178.516 177.584 -0.050 0.000 1.191 47 A CA 1.968 53.959 52.037 -0.076 0.000 0.623 47 A CB -1.153 17.775 19.000 -0.120 0.000 0.826 47 A HN 0.396 nan 8.150 nan 0.000 0.444 48 P HA -0.058 nan 4.420 nan 0.000 0.221 48 P C 1.552 178.868 177.300 0.028 0.000 1.150 48 P CA 1.177 64.237 63.100 -0.066 0.000 0.800 48 P CB -0.154 31.461 31.700 -0.142 0.000 0.787 49 V N -1.045 118.891 119.914 0.037 0.000 2.379 49 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 49 V C 2.565 178.702 176.094 0.072 0.000 1.044 49 V CA 1.510 63.844 62.300 0.057 0.000 1.036 49 V CB -1.350 30.503 31.823 0.050 0.000 0.664 49 V HN -0.017 nan 8.190 nan 0.000 0.453 50 Y N -0.244 120.040 120.300 -0.027 0.000 2.200 50 Y HA -0.223 4.326 4.550 -0.001 0.000 0.290 50 Y C 2.268 178.153 175.900 -0.025 0.000 1.137 50 Y CA 1.713 59.795 58.100 -0.030 0.000 1.163 50 Y CB 0.083 38.520 38.460 -0.039 0.000 0.988 50 Y HN 0.217 nan 8.280 nan 0.000 0.518 51 L N 0.196 121.546 121.223 0.211 0.000 2.056 51 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 51 L C 2.451 179.377 176.870 0.092 0.000 1.078 51 L CA 2.004 56.925 54.840 0.136 0.000 0.749 51 L CB -1.166 40.933 42.059 0.066 0.000 0.901 51 L HN 0.209 nan 8.230 nan 0.000 0.433 52 A N -0.528 122.350 122.820 0.097 0.000 1.978 52 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 52 A C 2.425 180.018 177.584 0.016 0.000 1.170 52 A CA 1.808 53.922 52.037 0.129 0.000 0.636 52 A CB -1.072 18.020 19.000 0.155 0.000 0.810 52 A HN 0.565 nan 8.150 nan 0.000 0.448 53 A N -0.832 121.964 122.820 -0.039 0.000 1.930 53 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 53 A C 2.210 179.720 177.584 -0.122 0.000 1.175 53 A CA 1.660 53.623 52.037 -0.123 0.000 0.627 53 A CB -0.717 18.150 19.000 -0.222 0.000 0.815 53 A HN 0.360 nan 8.150 nan 0.000 0.443 54 V N 0.020 119.889 119.914 -0.075 0.000 2.379 54 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 54 V C 2.528 178.610 176.094 -0.019 0.000 1.044 54 V CA 1.685 63.986 62.300 0.001 0.000 1.036 54 V CB -0.624 31.241 31.823 0.070 0.000 0.664 54 V HN 0.557 nan 8.190 nan 0.000 0.453 55 L N -0.155 121.021 121.223 -0.078 0.000 2.046 55 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 55 L C 2.560 179.097 176.870 -0.556 0.000 1.077 55 L CA 1.980 56.728 54.840 -0.152 0.000 0.747 55 L CB -0.531 41.567 42.059 0.064 0.000 0.896 55 L HN 0.410 nan 8.230 nan 0.000 0.432 56 E N -0.427 119.282 120.200 -0.819 0.000 2.106 56 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 56 E C 2.188 178.542 176.600 -0.411 0.000 0.984 56 E CA 1.083 56.874 56.400 -1.015 0.000 0.806 56 E CB -0.096 29.197 29.700 -0.680 0.000 0.750 56 E HN 0.470 nan 8.360 nan 0.000 0.458 57 Y N 1.063 121.174 120.300 -0.316 0.000 2.200 57 Y HA -0.143 4.406 4.550 -0.001 0.000 0.290 57 Y C 1.759 177.568 175.900 -0.152 0.000 1.137 57 Y CA 1.474 59.457 58.100 -0.194 0.000 1.163 57 Y CB -0.195 38.174 38.460 -0.152 0.000 0.988 57 Y HN 0.007 nan 8.280 nan 0.000 0.518 58 L N -0.905 120.091 121.223 -0.378 0.000 2.072 58 L HA -0.181 4.159 4.340 -0.000 0.000 0.205 58 L C 2.372 179.071 176.870 -0.285 0.000 1.079 58 L CA 1.649 56.256 54.840 -0.388 0.000 0.752 58 L CB -1.078 40.882 42.059 -0.165 0.000 0.906 58 L HN 0.126 nan 8.230 nan 0.000 0.436 59 T N 0.244 114.661 114.554 -0.229 0.000 2.699 59 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 59 T C 2.011 176.625 174.700 -0.143 0.000 1.036 59 T CA 1.624 63.645 62.100 -0.132 0.000 1.147 59 T CB -0.290 68.520 68.868 -0.096 0.000 0.862 59 T HN 0.474 nan 8.240 nan 0.000 0.446 60 A N 1.175 123.869 122.820 -0.209 0.000 1.898 60 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 60 A C 2.214 179.690 177.584 -0.181 0.000 1.181 60 A CA 1.930 53.871 52.037 -0.160 0.000 0.620 60 A CB -0.579 18.338 19.000 -0.138 0.000 0.819 60 A HN 0.466 nan 8.150 nan 0.000 0.442 61 E N -0.035 119.975 120.200 -0.315 0.000 2.150 61 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 61 E C 1.670 178.171 176.600 -0.164 0.000 0.985 61 E CA 1.285 57.515 56.400 -0.283 0.000 0.814 61 E CB -0.302 29.110 29.700 -0.480 0.000 0.752 61 E HN 0.625 nan 8.360 nan 0.000 0.466 62 I N -0.584 119.898 120.570 -0.146 0.000 2.584 62 I HA -0.085 4.085 4.170 -0.000 0.000 0.255 62 I C 1.642 177.730 176.117 -0.048 0.000 1.145 62 I CA 0.516 61.767 61.300 -0.081 0.000 1.462 62 I CB 0.146 38.108 38.000 -0.064 0.000 1.102 62 I HN 0.130 nan 8.210 nan 0.000 0.433 63 L N 0.553 121.747 121.223 -0.047 0.000 2.156 63 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 63 L C 2.417 179.271 176.870 -0.027 0.000 1.095 63 L CA 0.910 55.737 54.840 -0.022 0.000 0.770 63 L CB -0.600 41.453 42.059 -0.009 0.000 0.914 63 L HN 0.276 nan 8.230 nan 0.000 0.439 64 E N 1.254 121.428 120.200 -0.043 0.000 2.023 64 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 64 E C 2.143 178.723 176.600 -0.034 0.000 1.003 64 E CA 1.664 58.042 56.400 -0.037 0.000 0.809 64 E CB -0.312 29.361 29.700 -0.045 0.000 0.755 64 E HN 0.363 nan 8.360 nan 0.000 0.449 65 L N -0.142 121.059 121.223 -0.036 0.000 2.141 65 L HA -0.056 4.283 4.340 -0.000 0.000 0.209 65 L C 2.508 179.365 176.870 -0.021 0.000 1.094 65 L CA 0.982 55.804 54.840 -0.029 0.000 0.763 65 L CB -0.501 41.541 42.059 -0.028 0.000 0.908 65 L HN 0.239 nan 8.230 nan 0.000 0.437 66 A N 0.383 123.196 122.820 -0.011 0.000 1.872 66 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 66 A C 2.447 180.016 177.584 -0.025 0.000 1.187 66 A CA 1.444 53.489 52.037 0.012 0.000 0.614 66 A CB -1.330 17.694 19.000 0.040 0.000 0.826 66 A HN 0.397 nan 8.150 nan 0.000 0.442 67 G N 0.519 109.302 108.800 -0.028 0.000 2.547 67 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.221 67 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.221 67 G C 1.391 176.242 174.900 -0.082 0.000 1.140 67 G CA 1.406 46.475 45.100 -0.051 0.000 0.760 67 G HN 0.551 nan 8.290 nan 0.000 0.583 68 N N 1.258 119.919 118.700 -0.065 0.000 2.142 68 N HA -0.045 4.695 4.740 -0.000 0.000 0.186 68 N C 2.524 177.974 175.510 -0.100 0.000 1.023 68 N CA 1.314 54.324 53.050 -0.068 0.000 0.852 68 N CB -0.735 37.725 38.487 -0.044 0.000 0.998 68 N HN 0.336 nan 8.380 nan 0.000 0.424 69 A N 1.120 123.877 122.820 -0.105 0.000 1.940 69 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 69 A C 2.371 179.753 177.584 -0.337 0.000 1.176 69 A CA 2.060 54.017 52.037 -0.132 0.000 0.631 69 A CB -0.811 18.162 19.000 -0.045 0.000 0.814 69 A HN 0.337 nan 8.150 nan 0.000 0.446 70 A N -0.673 121.836 122.820 -0.519 0.000 1.898 70 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 70 A C 2.277 179.672 177.584 -0.316 0.000 1.181 70 A CA 1.581 53.173 52.037 -0.741 0.000 0.620 70 A CB -0.487 18.227 19.000 -0.477 0.000 0.819 70 A HN 0.514 nan 8.150 nan 0.000 0.442 71 R N -0.405 119.984 120.500 -0.186 0.000 2.092 71 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 71 R C 1.110 177.359 176.300 -0.085 0.000 1.119 71 R CA 1.589 57.627 56.100 -0.104 0.000 0.970 71 R CB -0.317 29.940 30.300 -0.072 0.000 0.864 71 R HN 0.435 nan 8.270 nan 0.000 0.440 72 D N 0.287 120.631 120.400 -0.093 0.000 2.263 72 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 72 D C 0.574 176.847 176.300 -0.045 0.000 0.971 72 D CA 0.955 54.920 54.000 -0.059 0.000 0.867 72 D CB -0.116 40.653 40.800 -0.051 0.000 0.929 72 D HN 0.263 nan 8.370 nan 0.000 0.492 73 N N 0.593 119.255 118.700 -0.063 0.000 2.273 73 N HA 0.041 4.780 4.740 -0.000 0.000 0.231 73 N C -0.324 175.183 175.510 -0.007 0.000 1.134 73 N CA -0.027 53.016 53.050 -0.012 0.000 0.856 73 N CB 0.745 39.260 38.487 0.046 0.000 1.068 73 N HN 0.125 nan 8.380 nan 0.000 0.510 74 K N 0.548 120.932 120.400 -0.026 0.000 3.096 74 K HA -0.168 4.152 4.320 -0.000 0.000 0.266 74 K C -0.591 176.006 176.600 -0.006 0.000 1.043 74 K CA 0.902 57.180 56.287 -0.014 0.000 0.758 74 K CB -0.770 31.729 32.500 -0.002 0.000 1.260 74 K HN 0.206 nan 8.250 nan 0.000 0.481 75 K N -0.632 119.755 120.400 -0.021 0.000 2.395 75 K HA 0.335 4.655 4.320 -0.000 0.000 0.247 75 K C 1.092 177.685 176.600 -0.012 0.000 0.973 75 K CA -0.316 55.976 56.287 0.008 0.000 0.828 75 K CB 1.791 34.337 32.500 0.077 0.000 1.272 75 K HN 0.141 nan 8.250 nan 0.000 0.439 76 T N -2.647 111.915 114.554 0.013 0.000 3.010 76 T HA 0.132 4.482 4.350 -0.000 0.000 0.257 76 T C 0.539 175.254 174.700 0.025 0.000 1.020 76 T CA -0.079 62.025 62.100 0.006 0.000 0.938 76 T CB 0.354 69.226 68.868 0.006 0.000 1.049 76 T HN 0.446 nan 8.240 nan 0.000 0.522 77 R N 1.384 121.919 120.500 0.059 0.000 2.310 77 R HA 0.555 4.895 4.340 -0.000 0.000 0.324 77 R C -0.702 175.692 176.300 0.156 0.000 0.955 77 R CA -0.868 55.278 56.100 0.077 0.000 0.830 77 R CB 0.514 30.848 30.300 0.058 0.000 1.154 77 R HN 0.327 nan 8.270 nan 0.000 0.458 78 I N 7.002 127.660 120.570 0.148 0.000 2.752 78 I HA -0.011 4.159 4.170 -0.000 0.000 0.289 78 I C 0.684 176.886 176.117 0.142 0.000 1.197 78 I CA 0.569 62.018 61.300 0.247 0.000 1.432 78 I CB 0.275 38.355 38.000 0.133 0.000 1.359 78 I HN 0.574 nan 8.210 nan 0.000 0.571 79 I N 4.136 124.736 120.570 0.050 0.000 3.145 79 I HA 0.484 4.654 4.170 -0.000 0.000 0.313 79 I C -2.362 173.658 176.117 -0.163 0.000 1.122 79 I CA -2.347 58.877 61.300 -0.127 0.000 0.987 79 I CB 1.581 39.450 38.000 -0.218 0.000 1.236 79 I HN 0.188 nan 8.210 nan 0.000 0.453 80 P HA -0.169 nan 4.420 nan 0.000 0.216 80 P C 1.429 178.673 177.300 -0.094 0.000 1.150 80 P CA 1.399 64.454 63.100 -0.076 0.000 0.843 80 P CB -0.026 31.639 31.700 -0.058 0.000 0.787 81 R N -0.342 120.052 120.500 -0.177 0.000 2.103 81 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 81 R C 2.056 178.328 176.300 -0.048 0.000 1.142 81 R CA 1.934 57.948 56.100 -0.143 0.000 0.960 81 R CB -1.456 28.718 30.300 -0.209 0.000 0.858 81 R HN 0.377 nan 8.270 nan 0.000 0.439 82 H N -0.836 118.232 119.070 -0.003 0.000 2.428 82 H HA 0.023 4.579 4.556 -0.000 0.000 0.296 82 H C 1.909 177.233 175.328 -0.006 0.000 1.062 82 H CA 1.121 57.166 56.048 -0.004 0.000 1.350 82 H CB 0.071 29.831 29.762 -0.004 0.000 1.403 82 H HN 0.126 nan 8.280 nan 0.000 0.533 83 L N 0.414 121.690 121.223 0.089 0.000 2.027 83 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 83 L C 2.704 179.593 176.870 0.031 0.000 1.074 83 L CA 1.326 56.194 54.840 0.046 0.000 0.745 83 L CB -0.325 41.748 42.059 0.024 0.000 0.898 83 L HN 0.276 nan 8.230 nan 0.000 0.433 84 Q N 0.646 120.458 119.800 0.021 0.000 2.050 84 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 84 Q C 2.187 178.200 176.000 0.023 0.000 0.980 84 Q CA 1.744 57.555 55.803 0.014 0.000 0.840 84 Q CB -0.342 28.398 28.738 0.003 0.000 0.898 84 Q HN 0.424 nan 8.270 nan 0.000 0.424 85 L N -0.009 121.238 121.223 0.040 0.000 2.012 85 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 85 L C 2.524 179.410 176.870 0.028 0.000 1.073 85 L CA 1.252 56.117 54.840 0.042 0.000 0.748 85 L CB -0.882 41.219 42.059 0.070 0.000 0.891 85 L HN 0.421 nan 8.230 nan 0.000 0.431 86 A N -0.548 122.291 122.820 0.031 0.000 1.902 86 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 86 A C 2.306 179.892 177.584 0.003 0.000 1.181 86 A CA 1.854 53.899 52.037 0.012 0.000 0.623 86 A CB -0.755 18.252 19.000 0.011 0.000 0.818 86 A HN 0.217 nan 8.150 nan 0.000 0.443 87 V N 0.006 119.923 119.914 0.005 0.000 2.323 87 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 87 V C 2.669 178.764 176.094 0.001 0.000 1.041 87 V CA 1.865 64.164 62.300 -0.001 0.000 1.025 87 V CB -0.724 31.099 31.823 0.000 0.000 0.656 87 V HN 0.433 nan 8.190 nan 0.000 0.451 88 R N 0.517 121.020 120.500 0.005 0.000 2.115 88 R HA 0.018 4.358 4.340 -0.000 0.000 0.226 88 R C 1.738 178.041 176.300 0.004 0.000 1.100 88 R CA 0.672 56.775 56.100 0.005 0.000 0.980 88 R CB -1.022 29.282 30.300 0.007 0.000 0.875 88 R HN 0.482 nan 8.270 nan 0.000 0.445 89 N N 1.297 120.000 118.700 0.005 0.000 2.521 89 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 89 N C -0.511 174.999 175.510 0.001 0.000 1.146 89 N CA 0.437 53.489 53.050 0.003 0.000 0.893 89 N CB 0.067 38.556 38.487 0.004 0.000 0.975 89 N HN 0.251 nan 8.380 nan 0.000 0.451 90 D N -0.070 120.330 120.400 -0.001 0.000 2.425 90 D HA 0.113 4.753 4.640 -0.000 0.000 0.240 90 D C 0.852 177.152 176.300 -0.001 0.000 1.080 90 D CA -0.439 53.560 54.000 -0.003 0.000 0.836 90 D CB 1.521 42.316 40.800 -0.008 0.000 1.125 90 D HN -0.127 nan 8.370 nan 0.000 0.525 91 E N 2.321 122.521 120.200 0.002 0.000 2.097 91 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 91 E C 0.903 177.506 176.600 0.004 0.000 1.000 91 E CA 1.308 57.710 56.400 0.003 0.000 0.804 91 E CB 0.373 30.076 29.700 0.005 0.000 0.740 91 E HN 0.646 nan 8.360 nan 0.000 0.454 92 E N -0.047 120.156 120.200 0.005 0.000 2.076 92 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 92 E C 2.279 178.881 176.600 0.004 0.000 0.979 92 E CA 0.367 56.772 56.400 0.008 0.000 0.807 92 E CB 0.074 29.783 29.700 0.015 0.000 0.761 92 E HN 0.233 nan 8.360 nan 0.000 0.454 93 L N 1.242 122.463 121.223 -0.004 0.000 2.083 93 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 93 L C 2.322 179.190 176.870 -0.004 0.000 1.083 93 L CA 0.884 55.718 54.840 -0.010 0.000 0.752 93 L CB -0.363 41.684 42.059 -0.021 0.000 0.899 93 L HN 0.168 nan 8.230 nan 0.000 0.433 94 N N 0.477 119.177 118.700 -0.001 0.000 2.149 94 N HA -0.248 4.492 4.740 -0.000 0.000 0.188 94 N C 1.796 177.308 175.510 0.003 0.000 1.019 94 N CA 1.448 54.499 53.050 0.002 0.000 0.857 94 N CB 0.020 38.508 38.487 0.002 0.000 0.997 94 N HN 0.177 nan 8.380 nan 0.000 0.426 95 K N -0.433 119.970 120.400 0.005 0.000 2.062 95 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 95 K C 1.871 178.475 176.600 0.007 0.000 1.051 95 K CA 0.732 57.023 56.287 0.006 0.000 0.941 95 K CB -0.256 32.248 32.500 0.008 0.000 0.719 95 K HN 0.175 nan 8.250 nan 0.000 0.440 96 L N 1.270 122.497 121.223 0.007 0.000 2.079 96 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 96 L C 1.191 178.065 176.870 0.007 0.000 1.081 96 L CA 1.728 56.573 54.840 0.008 0.000 0.752 96 L CB -0.057 42.006 42.059 0.007 0.000 0.896 96 L HN 0.194 nan 8.230 nan 0.000 0.433 97 L N -0.907 120.319 121.223 0.005 0.000 3.017 97 L HA 0.296 4.636 4.340 -0.000 0.000 0.255 97 L C 1.933 178.806 176.870 0.005 0.000 1.247 97 L CA 0.260 55.103 54.840 0.005 0.000 1.038 97 L CB -0.423 41.638 42.059 0.003 0.000 1.380 97 L HN 0.248 nan 8.230 nan 0.000 0.548 98 G N 0.404 109.208 108.800 0.006 0.000 2.462 98 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.220 98 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.220 98 G C 1.443 176.346 174.900 0.006 0.000 1.121 98 G CA 0.346 45.450 45.100 0.006 0.000 0.758 98 G HN 0.211 nan 8.290 nan 0.000 0.559 99 R N -0.173 120.331 120.500 0.007 0.000 2.633 99 R HA 0.325 4.665 4.340 -0.000 0.000 0.348 99 R C -0.675 175.630 176.300 0.008 0.000 1.100 99 R CA -0.103 56.001 56.100 0.007 0.000 1.068 99 R CB 0.587 30.892 30.300 0.008 0.000 1.351 99 R HN 0.204 nan 8.270 nan 0.000 0.575 100 V N 1.017 120.935 119.914 0.007 0.000 2.513 100 V HA 0.346 4.466 4.120 -0.000 0.000 0.299 100 V C 0.142 176.239 176.094 0.005 0.000 1.035 100 V CA -0.458 61.846 62.300 0.007 0.000 0.889 100 V CB 2.310 34.137 31.823 0.008 0.000 0.988 100 V HN 0.071 nan 8.190 nan 0.000 0.440 101 T N 5.880 120.437 114.554 0.005 0.000 2.771 101 T HA 0.569 4.919 4.350 -0.000 0.000 0.281 101 T C -0.146 174.555 174.700 0.002 0.000 0.982 101 T CA -0.099 62.003 62.100 0.003 0.000 0.978 101 T CB 0.743 69.612 68.868 0.002 0.000 0.930 101 T HN 0.377 nan 8.240 nan 0.000 0.447 102 I N 3.318 123.888 120.570 0.000 0.000 2.291 102 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 102 I C 1.041 177.154 176.117 -0.006 0.000 1.064 102 I CA -0.757 60.542 61.300 -0.002 0.000 1.269 102 I CB 0.608 38.606 38.000 -0.002 0.000 1.418 102 I HN 0.693 nan 8.210 nan 0.000 0.485 103 A N 6.138 128.954 122.820 -0.006 0.000 2.587 103 A HA -0.011 4.309 4.320 -0.000 0.000 0.233 103 A C 1.062 178.636 177.584 -0.016 0.000 1.049 103 A CA 0.165 52.196 52.037 -0.009 0.000 0.754 103 A CB 0.092 19.087 19.000 -0.008 0.000 0.977 103 A HN 0.833 nan 8.150 nan 0.000 0.509 104 Q N -0.189 119.600 119.800 -0.018 0.000 2.450 104 Q HA -0.231 4.109 4.340 -0.000 0.000 0.255 104 Q C 1.115 177.094 176.000 -0.034 0.000 1.003 104 Q CA 1.389 57.176 55.803 -0.027 0.000 1.097 104 Q CB -2.080 26.639 28.738 -0.032 0.000 1.544 104 Q HN 1.256 nan 8.270 nan 0.000 0.531 105 G N -0.731 108.054 108.800 -0.025 0.000 2.603 105 G HA2 0.300 4.260 3.960 -0.000 0.000 0.214 105 G HA3 0.300 4.260 3.960 -0.000 0.000 0.214 105 G C 0.972 175.860 174.900 -0.018 0.000 1.140 105 G CA 0.987 46.072 45.100 -0.025 0.000 0.800 105 G HN 0.855 nan 8.290 nan 0.000 0.533 106 G N -0.786 108.005 108.800 -0.014 0.000 2.578 106 G HA2 0.027 3.987 3.960 -0.000 0.000 0.275 106 G HA3 0.027 3.987 3.960 -0.000 0.000 0.275 106 G C 0.247 175.145 174.900 -0.004 0.000 1.271 106 G CA 1.319 46.414 45.100 -0.009 0.000 0.941 106 G HN 1.568 nan 8.290 nan 0.000 0.564 107 V N -2.997 116.916 119.914 -0.001 0.000 3.156 107 V HA 0.826 4.945 4.120 -0.000 0.000 0.311 107 V C 0.623 176.721 176.094 0.005 0.000 1.208 107 V CA -1.252 61.050 62.300 0.002 0.000 1.063 107 V CB 1.636 33.460 31.823 0.002 0.000 1.098 107 V HN 1.081 nan 8.190 nan 0.000 0.452 108 L N 1.783 123.009 121.223 0.006 0.000 2.367 108 L HA 0.405 4.745 4.340 -0.000 0.000 0.275 108 L C -2.083 174.791 176.870 0.007 0.000 1.129 108 L CA -1.340 53.505 54.840 0.008 0.000 0.839 108 L CB 0.638 42.702 42.059 0.007 0.000 1.133 108 L HN 0.536 nan 8.230 nan 0.000 0.453 109 P HA -0.006 nan 4.420 nan 0.000 0.256 109 P C -0.883 176.420 177.300 0.005 0.000 1.173 109 P CA 0.544 63.648 63.100 0.007 0.000 0.768 109 P CB 0.185 31.890 31.700 0.008 0.000 0.758 110 N N 3.465 122.168 118.700 0.004 0.000 2.905 110 N HA 0.264 5.004 4.740 -0.000 0.000 0.255 110 N C -1.745 173.767 175.510 0.003 0.000 1.199 110 N CA -0.301 52.752 53.050 0.004 0.000 0.911 110 N CB 0.557 39.046 38.487 0.004 0.000 1.550 110 N HN 0.092 nan 8.380 nan 0.000 0.599 111 I N 2.114 122.685 120.570 0.003 0.000 2.433 111 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 111 I C 0.241 176.360 176.117 0.002 0.000 1.001 111 I CA -0.930 60.372 61.300 0.002 0.000 1.119 111 I CB 1.692 39.694 38.000 0.002 0.000 1.289 111 I HN 0.246 nan 8.210 nan 0.000 0.438 112 Q N 3.400 123.201 119.800 0.002 0.000 2.361 112 Q HA 0.097 4.437 4.340 -0.000 0.000 0.276 112 Q C 1.107 177.108 176.000 0.002 0.000 1.022 112 Q CA 0.183 55.987 55.803 0.002 0.000 0.898 112 Q CB 0.944 29.683 28.738 0.002 0.000 1.246 112 Q HN 0.701 nan 8.270 nan 0.000 0.410 113 S N 1.470 117.171 115.700 0.002 0.000 2.365 113 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 113 S C 1.826 176.426 174.600 0.001 0.000 1.039 113 S CA 1.629 59.830 58.200 0.001 0.000 1.033 113 S CB -0.324 62.877 63.200 0.001 0.000 0.887 113 S HN 0.661 nan 8.310 nan 0.000 0.447 114 V N 0.354 120.269 119.914 0.001 0.000 2.982 114 V HA -0.046 4.074 4.120 -0.000 0.000 0.265 114 V C 1.564 177.658 176.094 0.001 0.000 1.122 114 V CA 1.473 63.774 62.300 0.001 0.000 1.143 114 V CB -1.034 30.790 31.823 0.001 0.000 0.726 114 V HN 0.454 nan 8.190 nan 0.000 0.507 115 L N -0.498 120.725 121.223 0.001 0.000 2.509 115 L HA 0.285 4.625 4.340 -0.000 0.000 0.222 115 L C 1.099 177.970 176.870 0.001 0.000 1.123 115 L CA 0.153 54.993 54.840 0.001 0.000 0.856 115 L CB -0.176 41.883 42.059 0.001 0.000 0.985 115 L HN 0.289 nan 8.230 nan 0.000 0.456 116 L N 1.154 122.378 121.223 0.001 0.000 2.436 116 L HA 0.240 4.580 4.340 -0.000 0.000 0.265 116 L C -1.626 175.245 176.870 0.001 0.000 1.168 116 L CA -1.638 53.202 54.840 0.001 0.000 0.815 116 L CB -0.041 42.019 42.059 0.001 0.000 1.109 116 L HN -0.058 nan 8.230 nan 0.000 0.462 117 P HA 0.440 nan 4.420 nan 0.000 0.279 117 P C -0.959 176.342 177.300 0.001 0.000 1.276 117 P CA -0.534 62.566 63.100 0.001 0.000 0.801 117 P CB 1.695 33.395 31.700 0.001 0.000 1.127 118 K N 0.000 120.400 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 118 K CA 0.000 56.287 56.287 0.001 0.000 0.838 118 K CB 0.000 32.500 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543