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 3aee_1_D DATA FIRST_RESID 35 DATA SEQUENCE SSKAASLHWT GERVVSVLLL GLLPAAYLNP CSAMDYSLAA ALTLHGHWGI DATA SEQUENCE GQVVTDYVRG DALQKAAKAG LLALSAFTFA GLCYFNYHDV GICKAVAMLW DATA SEQUENCE KL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.594 174.600 -0.010 0.000 1.055 35 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 35 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 36 S N 2.668 118.362 115.700 -0.010 0.000 2.525 36 S HA 0.533 5.003 4.470 -0.000 0.000 0.290 36 S C 0.114 174.708 174.600 -0.011 0.000 1.152 36 S CA -0.722 57.473 58.200 -0.007 0.000 1.072 36 S CB 0.575 63.773 63.200 -0.004 0.000 1.027 36 S HN 0.705 nan 8.310 nan 0.000 0.500 37 K N 3.207 123.602 120.400 -0.008 0.000 3.165 37 K HA 0.494 4.814 4.320 -0.000 0.000 0.259 37 K C 0.990 177.588 176.600 -0.003 0.000 1.282 37 K CA -0.255 56.025 56.287 -0.011 0.000 1.259 37 K CB 0.193 32.686 32.500 -0.012 0.000 1.546 37 K HN 0.430 nan 8.250 nan 0.000 0.384 38 A N 1.793 124.610 122.820 -0.005 0.000 1.832 38 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 38 A C 2.512 180.101 177.584 0.009 0.000 1.200 38 A CA 1.621 53.660 52.037 0.002 0.000 0.610 38 A CB -1.004 17.991 19.000 -0.008 0.000 0.842 38 A HN 0.598 nan 8.150 nan 0.000 0.444 39 A N 0.324 123.134 122.820 -0.016 0.000 1.915 39 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 39 A C 2.586 180.199 177.584 0.048 0.000 1.198 39 A CA 3.394 55.419 52.037 -0.019 0.000 0.647 39 A CB -1.315 17.657 19.000 -0.048 0.000 0.825 39 A HN 1.207 nan 8.150 nan 0.000 0.456 40 S N -0.462 115.249 115.700 0.018 0.000 2.368 40 S HA -0.084 4.385 4.470 -0.000 0.000 0.224 40 S C 1.959 176.631 174.600 0.121 0.000 1.029 40 S CA 1.417 59.636 58.200 0.032 0.000 0.988 40 S CB -0.718 62.455 63.200 -0.045 0.000 0.838 40 S HN 0.425 nan 8.310 nan 0.000 0.462 41 L N 1.157 122.423 121.223 0.071 0.000 2.042 41 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 41 L C 3.045 179.927 176.870 0.019 0.000 1.076 41 L CA 1.992 56.864 54.840 0.054 0.000 0.749 41 L CB -0.691 41.386 42.059 0.029 0.000 0.893 41 L HN 0.544 nan 8.230 nan 0.000 0.432 42 H N -0.964 118.047 119.070 -0.098 0.000 2.265 42 H HA -0.326 4.230 4.556 -0.000 0.000 0.295 42 H C 2.098 177.274 175.328 -0.253 0.000 1.084 42 H CA 2.681 58.561 56.048 -0.279 0.000 1.261 42 H CB -0.594 28.990 29.762 -0.296 0.000 1.360 42 H HN 0.529 nan 8.280 nan 0.000 0.487 43 W N 1.957 123.194 121.300 -0.106 0.000 2.305 43 W HA -0.246 4.414 4.660 -0.000 0.000 0.308 43 W C 2.459 178.887 176.519 -0.151 0.000 1.226 43 W CA 2.877 60.157 57.345 -0.108 0.000 1.253 43 W CB -0.402 29.037 29.460 -0.036 0.000 1.146 43 W HN 0.177 nan 8.180 nan 0.000 0.507 44 T N -0.242 114.441 114.554 0.215 0.000 2.674 44 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 44 T C 1.893 176.502 174.700 -0.151 0.000 1.039 44 T CA 1.850 63.997 62.100 0.078 0.000 1.150 44 T CB -1.301 67.651 68.868 0.140 0.000 0.864 44 T HN 0.383 nan 8.240 nan 0.000 0.427 45 G N 1.370 110.050 108.800 -0.200 0.000 2.476 45 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 45 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 45 G C 1.430 176.225 174.900 -0.175 0.000 1.164 45 G CA 0.989 45.975 45.100 -0.190 0.000 0.768 45 G HN 0.538 nan 8.290 nan 0.000 0.560 46 E N 0.096 120.044 120.200 -0.419 0.000 2.114 46 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 46 E C 2.801 179.288 176.600 -0.189 0.000 1.008 46 E CA 1.065 57.313 56.400 -0.253 0.000 0.810 46 E CB -0.050 29.390 29.700 -0.433 0.000 0.739 46 E HN 0.296 nan 8.360 nan 0.000 0.456 47 R N 0.269 120.555 120.500 -0.357 0.000 2.093 47 R HA -0.023 4.317 4.340 -0.000 0.000 0.224 47 R C 2.451 178.649 176.300 -0.170 0.000 1.101 47 R CA 0.604 56.517 56.100 -0.311 0.000 0.979 47 R CB -0.944 29.083 30.300 -0.455 0.000 0.877 47 R HN 0.122 nan 8.270 nan 0.000 0.441 48 V N 2.148 121.989 119.914 -0.122 0.000 2.287 48 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 48 V C 2.719 178.788 176.094 -0.043 0.000 1.053 48 V CA 2.081 64.347 62.300 -0.058 0.000 1.027 48 V CB -0.858 30.952 31.823 -0.022 0.000 0.646 48 V HN 0.215 nan 8.190 nan 0.000 0.447 49 V N -2.492 117.417 119.914 -0.009 0.000 2.515 49 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 49 V C 2.264 178.275 176.094 -0.137 0.000 1.058 49 V CA 2.185 64.475 62.300 -0.015 0.000 1.064 49 V CB -0.807 31.067 31.823 0.085 0.000 0.675 49 V HN 0.446 nan 8.190 nan 0.000 0.461 50 S N 1.325 116.911 115.700 -0.190 0.000 2.356 50 S HA -0.140 4.329 4.470 -0.000 0.000 0.223 50 S C 2.011 176.491 174.600 -0.199 0.000 1.032 50 S CA 1.852 59.866 58.200 -0.310 0.000 1.005 50 S CB -0.362 62.697 63.200 -0.233 0.000 0.867 50 S HN 0.890 nan 8.310 nan 0.000 0.449 51 V N -0.173 119.662 119.914 -0.131 0.000 2.667 51 V HA 0.058 4.178 4.120 -0.000 0.000 0.252 51 V C 2.014 178.065 176.094 -0.072 0.000 1.065 51 V CA 0.977 63.224 62.300 -0.088 0.000 1.083 51 V CB -0.744 31.041 31.823 -0.064 0.000 0.692 51 V HN 0.327 nan 8.190 nan 0.000 0.468 52 L N -0.159 121.021 121.223 -0.072 0.000 2.072 52 L HA 0.092 4.431 4.340 -0.000 0.000 0.205 52 L C 2.233 179.070 176.870 -0.056 0.000 1.079 52 L CA 1.969 56.780 54.840 -0.049 0.000 0.752 52 L CB -0.704 41.335 42.059 -0.033 0.000 0.906 52 L HN 0.377 nan 8.230 nan 0.000 0.436 53 L N -1.068 120.098 121.223 -0.096 0.000 2.141 53 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 53 L C 2.252 179.076 176.870 -0.076 0.000 1.094 53 L CA 1.550 56.334 54.840 -0.093 0.000 0.763 53 L CB -0.717 41.244 42.059 -0.163 0.000 0.908 53 L HN 0.347 nan 8.230 nan 0.000 0.437 54 L N -0.586 120.584 121.223 -0.088 0.000 2.093 54 L HA -0.003 4.336 4.340 -0.000 0.000 0.208 54 L C 2.228 179.074 176.870 -0.040 0.000 1.085 54 L CA 1.759 56.561 54.840 -0.062 0.000 0.755 54 L CB -0.928 41.093 42.059 -0.063 0.000 0.904 54 L HN 0.304 nan 8.230 nan 0.000 0.435 55 G N -1.037 107.742 108.800 -0.035 0.000 2.598 55 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 55 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 55 G C 1.405 176.299 174.900 -0.010 0.000 1.131 55 G CA 0.642 45.731 45.100 -0.019 0.000 0.785 55 G HN 0.404 nan 8.290 nan 0.000 0.539 56 L N -0.407 120.809 121.223 -0.012 0.000 2.357 56 L HA 0.267 4.606 4.340 -0.000 0.000 0.211 56 L C 2.572 179.444 176.870 0.003 0.000 1.075 56 L CA 0.041 54.881 54.840 -0.001 0.000 0.830 56 L CB -0.168 41.892 42.059 0.002 0.000 0.996 56 L HN 0.143 nan 8.230 nan 0.000 0.467 57 L N 0.455 121.673 121.223 -0.009 0.000 2.141 57 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 57 L C -0.205 176.669 176.870 0.007 0.000 1.094 57 L CA 1.255 56.087 54.840 -0.012 0.000 0.763 57 L CB -1.765 40.274 42.059 -0.034 0.000 0.908 57 L HN 0.280 nan 8.230 nan 0.000 0.437 58 P HA 0.018 nan 4.420 nan 0.000 0.221 58 P C 1.489 178.833 177.300 0.074 0.000 1.155 58 P CA 1.016 64.144 63.100 0.048 0.000 0.812 58 P CB 0.125 31.839 31.700 0.024 0.000 0.801 59 A N 0.303 123.145 122.820 0.038 0.000 1.969 59 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 59 A C 2.261 179.860 177.584 0.025 0.000 1.169 59 A CA 1.772 53.826 52.037 0.027 0.000 0.635 59 A CB -1.416 17.593 19.000 0.016 0.000 0.810 59 A HN 0.187 nan 8.150 nan 0.000 0.445 60 A N -1.285 121.555 122.820 0.033 0.000 1.873 60 A HA -0.059 4.260 4.320 -0.000 0.000 0.215 60 A C 2.150 179.753 177.584 0.033 0.000 1.186 60 A CA 1.577 53.629 52.037 0.025 0.000 0.616 60 A CB -0.814 18.199 19.000 0.021 0.000 0.823 60 A HN 0.704 nan 8.150 nan 0.000 0.442 61 Y N 0.229 120.497 120.300 -0.055 0.000 2.163 61 Y HA -0.063 4.487 4.550 -0.000 0.000 0.288 61 Y C 1.845 177.720 175.900 -0.042 0.000 1.136 61 Y CA 1.820 59.883 58.100 -0.062 0.000 1.147 61 Y CB -0.268 38.146 38.460 -0.077 0.000 0.987 61 Y HN 0.175 nan 8.280 nan 0.000 0.509 62 L N 0.130 121.323 121.223 -0.049 0.000 2.395 62 L HA -0.067 4.273 4.340 -0.000 0.000 0.218 62 L C 0.421 177.218 176.870 -0.122 0.000 1.130 62 L CA 1.041 55.808 54.840 -0.122 0.000 0.826 62 L CB -0.151 41.918 42.059 0.017 0.000 0.941 62 L HN 0.297 nan 8.230 nan 0.000 0.451 63 N N 0.089 118.736 118.700 -0.089 0.000 2.751 63 N HA 0.158 4.898 4.740 -0.000 0.000 0.234 63 N C -2.750 172.727 175.510 -0.054 0.000 1.403 63 N CA -1.057 51.953 53.050 -0.067 0.000 0.747 63 N CB 1.399 39.865 38.487 -0.035 0.000 1.326 63 N HN -0.192 nan 8.380 nan 0.000 0.532 64 P HA 0.223 nan 4.420 nan 0.000 0.282 64 P C -0.219 177.056 177.300 -0.041 0.000 1.274 64 P CA -0.173 62.896 63.100 -0.052 0.000 0.770 64 P CB 0.539 32.199 31.700 -0.067 0.000 0.867 65 C N 0.264 119.548 119.300 -0.027 0.000 3.314 65 C HA 0.468 4.928 4.460 -0.000 0.000 0.344 65 C C 1.971 176.954 174.990 -0.011 0.000 1.461 65 C CA -0.273 58.733 59.018 -0.020 0.000 1.249 65 C CB 0.858 28.592 27.740 -0.010 0.000 1.632 65 C HN 0.434 nan 8.230 nan 0.000 0.452 66 S N 0.340 116.042 115.700 0.004 0.000 2.359 66 S HA -0.127 4.342 4.470 -0.000 0.000 0.222 66 S C 2.088 176.766 174.600 0.131 0.000 1.038 66 S CA 2.844 61.070 58.200 0.044 0.000 1.051 66 S CB -0.810 62.427 63.200 0.062 0.000 0.944 66 S HN 1.448 nan 8.310 nan 0.000 0.433 67 A N 0.904 123.802 122.820 0.130 0.000 1.858 67 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 67 A C 2.171 179.843 177.584 0.147 0.000 1.190 67 A CA 2.098 54.236 52.037 0.169 0.000 0.617 67 A CB -0.830 18.226 19.000 0.094 0.000 0.827 67 A HN 0.570 nan 8.150 nan 0.000 0.443 68 M N 0.250 119.895 119.600 0.074 0.000 2.108 68 M HA -0.206 4.274 4.480 -0.000 0.000 0.257 68 M C 1.330 177.653 176.300 0.038 0.000 1.071 68 M CA 2.121 57.450 55.300 0.049 0.000 1.093 68 M CB -0.639 31.973 32.600 0.019 0.000 1.345 68 M HN 0.429 nan 8.290 nan 0.000 0.403 69 D N -1.296 119.099 120.400 -0.009 0.000 2.123 69 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 69 D C 1.910 178.134 176.300 -0.127 0.000 0.992 69 D CA 1.653 55.592 54.000 -0.101 0.000 0.833 69 D CB -0.346 40.322 40.800 -0.219 0.000 0.954 69 D HN 0.515 nan 8.370 nan 0.000 0.455 70 Y N 1.389 121.717 120.300 0.046 0.000 2.153 70 Y HA -0.177 4.372 4.550 -0.000 0.000 0.289 70 Y C 2.888 178.850 175.900 0.102 0.000 1.127 70 Y CA 1.328 59.464 58.100 0.060 0.000 1.131 70 Y CB -0.423 38.069 38.460 0.053 0.000 0.995 70 Y HN -0.040 nan 8.280 nan 0.000 0.505 71 S N 0.196 116.039 115.700 0.239 0.000 2.402 71 S HA -0.227 4.242 4.470 -0.000 0.000 0.233 71 S C 1.916 176.590 174.600 0.123 0.000 1.030 71 S CA 1.428 59.724 58.200 0.159 0.000 1.003 71 S CB -0.887 62.377 63.200 0.106 0.000 0.813 71 S HN 0.338 nan 8.310 nan 0.000 0.477 72 L N 2.203 123.484 121.223 0.095 0.000 2.056 72 L HA 0.187 4.526 4.340 -0.000 0.000 0.207 72 L C 2.634 179.559 176.870 0.092 0.000 1.078 72 L CA 1.609 56.489 54.840 0.067 0.000 0.749 72 L CB -1.445 40.635 42.059 0.035 0.000 0.901 72 L HN 0.328 nan 8.230 nan 0.000 0.433 73 A N -0.608 122.282 122.820 0.117 0.000 1.898 73 A HA -0.056 4.263 4.320 -0.000 0.000 0.216 73 A C 2.443 180.222 177.584 0.325 0.000 1.181 73 A CA 1.738 53.871 52.037 0.160 0.000 0.620 73 A CB -1.085 17.961 19.000 0.077 0.000 0.819 73 A HN 0.548 nan 8.150 nan 0.000 0.442 74 A N -0.046 123.010 122.820 0.393 0.000 1.858 74 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 74 A C 2.528 180.156 177.584 0.074 0.000 1.190 74 A CA 2.180 54.400 52.037 0.305 0.000 0.617 74 A CB -1.109 18.029 19.000 0.229 0.000 0.827 74 A HN 1.074 nan 8.150 nan 0.000 0.443 75 A N -1.029 121.833 122.820 0.071 0.000 1.933 75 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 75 A C 2.099 179.713 177.584 0.050 0.000 1.175 75 A CA 1.674 53.726 52.037 0.025 0.000 0.628 75 A CB -0.521 18.490 19.000 0.019 0.000 0.814 75 A HN 0.448 nan 8.150 nan 0.000 0.444 76 L N -0.318 120.954 121.223 0.081 0.000 2.056 76 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 76 L C 2.641 179.562 176.870 0.085 0.000 1.078 76 L CA 2.575 57.471 54.840 0.094 0.000 0.749 76 L CB -0.769 41.340 42.059 0.083 0.000 0.901 76 L HN 0.412 nan 8.230 nan 0.000 0.433 77 T N -0.997 113.610 114.554 0.088 0.000 2.896 77 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 77 T C 1.983 176.657 174.700 -0.044 0.000 1.050 77 T CA 0.910 63.048 62.100 0.063 0.000 1.140 77 T CB -0.209 68.764 68.868 0.175 0.000 0.877 77 T HN 0.169 nan 8.240 nan 0.000 0.457 78 L N 0.390 121.521 121.223 -0.154 0.000 1.976 78 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 78 L C 2.700 179.377 176.870 -0.322 0.000 1.071 78 L CA 1.913 56.514 54.840 -0.399 0.000 0.746 78 L CB -0.455 41.270 42.059 -0.557 0.000 0.890 78 L HN 0.332 nan 8.230 nan 0.000 0.432 79 H N -0.464 118.492 119.070 -0.190 0.000 2.390 79 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 79 H C 1.861 177.202 175.328 0.023 0.000 1.106 79 H CA 1.772 57.799 56.048 -0.034 0.000 1.297 79 H CB -0.341 29.417 29.762 -0.006 0.000 1.375 79 H HN 0.339 nan 8.280 nan 0.000 0.509 80 G N -1.152 107.575 108.800 -0.121 0.000 2.394 80 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.215 80 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.215 80 G C 1.657 176.551 174.900 -0.010 0.000 1.165 80 G CA 0.830 45.861 45.100 -0.115 0.000 0.784 80 G HN 0.540 nan 8.290 nan 0.000 0.535 81 H N -0.317 118.676 119.070 -0.128 0.000 2.352 81 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 81 H C 2.179 177.526 175.328 0.031 0.000 1.097 81 H CA 1.465 57.454 56.048 -0.099 0.000 1.311 81 H CB -0.362 29.273 29.762 -0.212 0.000 1.377 81 H HN 0.387 nan 8.280 nan 0.000 0.504 82 W N 0.716 121.950 121.300 -0.111 0.000 2.381 82 W HA 0.090 4.750 4.660 -0.000 0.000 0.301 82 W C 2.809 179.280 176.519 -0.081 0.000 1.205 82 W CA 1.241 58.505 57.345 -0.134 0.000 1.285 82 W CB -1.242 28.154 29.460 -0.108 0.000 1.133 82 W HN 0.394 nan 8.180 nan 0.000 0.521 83 G N 0.937 109.786 108.800 0.082 0.000 2.459 83 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 83 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 83 G C 1.436 176.339 174.900 0.006 0.000 1.183 83 G CA 1.456 46.540 45.100 -0.026 0.000 0.776 83 G HN 0.008 nan 8.290 nan 0.000 0.552 84 I N 1.974 122.561 120.570 0.030 0.000 2.208 84 I HA -0.138 4.031 4.170 -0.000 0.000 0.245 84 I C 3.120 179.272 176.117 0.059 0.000 1.097 84 I CA 1.459 62.786 61.300 0.046 0.000 1.363 84 I CB -1.678 36.364 38.000 0.070 0.000 1.051 84 I HN 0.256 nan 8.210 nan 0.000 0.413 85 G N 0.594 109.459 108.800 0.109 0.000 2.505 85 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.220 85 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.220 85 G C 1.543 176.458 174.900 0.025 0.000 1.145 85 G CA 0.512 45.667 45.100 0.091 0.000 0.761 85 G HN 0.401 nan 8.290 nan 0.000 0.571 86 Q N -0.146 119.665 119.800 0.017 0.000 2.167 86 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 86 Q C 2.982 178.919 176.000 -0.105 0.000 0.970 86 Q CA 1.000 56.785 55.803 -0.031 0.000 0.855 86 Q CB -0.341 28.393 28.738 -0.006 0.000 0.911 86 Q HN 0.461 nan 8.270 nan 0.000 0.438 87 V N 0.179 120.024 119.914 -0.114 0.000 2.323 87 V HA -0.187 3.933 4.120 -0.000 0.000 0.244 87 V C 2.454 178.420 176.094 -0.213 0.000 1.041 87 V CA 1.136 63.293 62.300 -0.239 0.000 1.025 87 V CB -0.545 31.201 31.823 -0.129 0.000 0.656 87 V HN 0.082 nan 8.190 nan 0.000 0.451 88 V N 1.065 120.942 119.914 -0.063 0.000 2.255 88 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 88 V C 2.622 178.702 176.094 -0.022 0.000 1.051 88 V CA 2.660 64.957 62.300 -0.005 0.000 1.018 88 V CB -1.062 30.779 31.823 0.031 0.000 0.641 88 V HN 0.820 nan 8.190 nan 0.000 0.445 89 T N -3.580 110.950 114.554 -0.041 0.000 3.227 89 T HA -0.070 4.280 4.350 -0.000 0.000 0.257 89 T C 1.231 175.895 174.700 -0.060 0.000 1.162 89 T CA 0.936 63.013 62.100 -0.038 0.000 1.051 89 T CB -0.161 68.680 68.868 -0.045 0.000 0.953 89 T HN 0.449 nan 8.240 nan 0.000 0.535 90 D N 0.168 120.495 120.400 -0.122 0.000 2.566 90 D HA 0.130 4.770 4.640 -0.000 0.000 0.253 90 D C 1.455 177.746 176.300 -0.016 0.000 0.992 90 D CA 0.660 54.562 54.000 -0.163 0.000 0.940 90 D CB 0.165 40.713 40.800 -0.420 0.000 1.095 90 D HN 0.526 nan 8.370 nan 0.000 0.480 91 Y N 0.709 121.017 120.300 0.014 0.000 2.343 91 Y HA 0.090 4.639 4.550 -0.000 0.000 0.294 91 Y C 1.234 177.140 175.900 0.010 0.000 1.122 91 Y CA -0.240 57.867 58.100 0.011 0.000 1.173 91 Y CB 0.570 39.038 38.460 0.012 0.000 1.077 91 Y HN -0.308 nan 8.280 nan 0.000 0.542 92 V N 4.235 124.242 119.914 0.156 0.000 2.356 92 V HA -0.012 4.107 4.120 -0.000 0.000 0.244 92 V C 0.125 176.258 176.094 0.065 0.000 1.120 92 V CA 0.046 62.403 62.300 0.094 0.000 1.181 92 V CB -1.072 30.792 31.823 0.067 0.000 1.244 92 V HN 0.176 nan 8.190 nan 0.000 0.487 93 R N 3.546 124.083 120.500 0.063 0.000 2.298 93 R HA 0.671 5.011 4.340 -0.000 0.000 0.310 93 R C 0.617 176.934 176.300 0.030 0.000 1.068 93 R CA 0.535 56.661 56.100 0.044 0.000 0.957 93 R CB 1.198 31.524 30.300 0.044 0.000 1.003 93 R HN 0.900 nan 8.270 nan 0.000 0.454 94 G N 1.388 110.202 108.800 0.023 0.000 2.361 94 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.331 94 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.331 94 G C -0.117 174.791 174.900 0.014 0.000 1.324 94 G CA -0.091 45.019 45.100 0.016 0.000 0.984 94 G HN 0.499 nan 8.290 nan 0.000 0.586 95 D N -0.472 119.934 120.400 0.011 0.000 2.255 95 D HA 0.115 4.755 4.640 -0.000 0.000 0.224 95 D C 2.567 178.873 176.300 0.010 0.000 0.997 95 D CA 1.529 55.535 54.000 0.009 0.000 0.906 95 D CB -0.087 40.717 40.800 0.007 0.000 1.047 95 D HN 0.769 nan 8.370 nan 0.000 0.458 96 A N 0.930 123.756 122.820 0.010 0.000 1.908 96 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 96 A C 2.603 180.194 177.584 0.012 0.000 1.181 96 A CA 1.200 53.242 52.037 0.010 0.000 0.627 96 A CB -0.886 18.119 19.000 0.008 0.000 0.818 96 A HN 0.362 nan 8.150 nan 0.000 0.445 97 L N -1.100 120.131 121.223 0.014 0.000 2.109 97 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 97 L C 2.751 179.633 176.870 0.021 0.000 1.086 97 L CA 1.600 56.450 54.840 0.017 0.000 0.760 97 L CB -0.392 41.678 42.059 0.019 0.000 0.910 97 L HN 0.524 nan 8.230 nan 0.000 0.437 98 Q N 0.680 120.492 119.800 0.020 0.000 2.096 98 Q HA -0.272 4.067 4.340 -0.000 0.000 0.204 98 Q C 2.192 178.205 176.000 0.022 0.000 0.982 98 Q CA 1.893 57.709 55.803 0.021 0.000 0.850 98 Q CB -0.120 28.628 28.738 0.016 0.000 0.901 98 Q HN 0.297 nan 8.270 nan 0.000 0.422 99 K N -0.976 119.435 120.400 0.019 0.000 2.097 99 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 99 K C 1.852 178.465 176.600 0.022 0.000 1.050 99 K CA 0.990 57.289 56.287 0.021 0.000 0.938 99 K CB -0.237 32.273 32.500 0.016 0.000 0.718 99 K HN 0.285 nan 8.250 nan 0.000 0.442 100 A N 1.303 124.134 122.820 0.018 0.000 1.832 100 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 100 A C 2.375 179.969 177.584 0.017 0.000 1.200 100 A CA 1.862 53.907 52.037 0.014 0.000 0.610 100 A CB -1.104 17.902 19.000 0.010 0.000 0.842 100 A HN 0.437 nan 8.150 nan 0.000 0.444 101 A N -0.447 122.386 122.820 0.022 0.000 1.903 101 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 101 A C 2.146 179.753 177.584 0.039 0.000 1.191 101 A CA 2.113 54.167 52.037 0.028 0.000 0.638 101 A CB -0.530 18.491 19.000 0.036 0.000 0.823 101 A HN 0.407 nan 8.150 nan 0.000 0.451 102 K N -0.562 119.867 120.400 0.049 0.000 2.103 102 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 102 K C 2.284 178.926 176.600 0.070 0.000 1.048 102 K CA 1.304 57.636 56.287 0.075 0.000 0.930 102 K CB -0.486 32.055 32.500 0.068 0.000 0.716 102 K HN 0.500 nan 8.250 nan 0.000 0.444 103 A N 0.615 123.460 122.820 0.041 0.000 1.872 103 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 103 A C 2.439 180.025 177.584 0.003 0.000 1.187 103 A CA 1.848 53.901 52.037 0.027 0.000 0.614 103 A CB -0.988 18.022 19.000 0.018 0.000 0.826 103 A HN 0.378 nan 8.150 nan 0.000 0.442 104 G N -0.333 108.463 108.800 -0.007 0.000 2.432 104 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 104 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 104 G C 1.451 176.325 174.900 -0.043 0.000 1.135 104 G CA 1.218 46.298 45.100 -0.034 0.000 0.767 104 G HN 0.467 nan 8.290 nan 0.000 0.550 105 L N 0.023 121.237 121.223 -0.014 0.000 2.109 105 L HA 0.176 4.516 4.340 -0.000 0.000 0.207 105 L C 2.416 179.204 176.870 -0.136 0.000 1.086 105 L CA 1.227 56.051 54.840 -0.027 0.000 0.760 105 L CB -0.534 41.564 42.059 0.064 0.000 0.910 105 L HN 0.155 nan 8.230 nan 0.000 0.437 106 L N -0.159 121.006 121.223 -0.095 0.000 2.131 106 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 106 L C 2.459 179.270 176.870 -0.099 0.000 1.092 106 L CA 1.887 56.635 54.840 -0.154 0.000 0.759 106 L CB -1.066 40.992 42.059 -0.002 0.000 0.903 106 L HN 0.321 nan 8.230 nan 0.000 0.435 107 A N -0.912 121.870 122.820 -0.063 0.000 1.873 107 A HA -0.159 4.160 4.320 -0.000 0.000 0.215 107 A C 2.314 179.864 177.584 -0.056 0.000 1.186 107 A CA 1.678 53.684 52.037 -0.052 0.000 0.616 107 A CB -0.845 18.077 19.000 -0.129 0.000 0.823 107 A HN 0.421 nan 8.150 nan 0.000 0.442 108 L N -0.244 120.922 121.223 -0.096 0.000 2.042 108 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 108 L C 2.717 179.587 176.870 -0.001 0.000 1.076 108 L CA 1.879 56.683 54.840 -0.060 0.000 0.749 108 L CB -0.324 41.697 42.059 -0.063 0.000 0.893 108 L HN 0.400 nan 8.230 nan 0.000 0.432 109 S N -0.228 115.415 115.700 -0.094 0.000 2.345 109 S HA -0.152 4.318 4.470 -0.000 0.000 0.220 109 S C 2.093 176.713 174.600 0.033 0.000 1.031 109 S CA 1.155 59.286 58.200 -0.115 0.000 0.996 109 S CB -0.325 62.603 63.200 -0.452 0.000 0.882 109 S HN 0.594 nan 8.310 nan 0.000 0.445 110 A N 1.130 123.984 122.820 0.056 0.000 1.873 110 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 110 A C 1.888 179.602 177.584 0.216 0.000 1.193 110 A CA 1.737 53.865 52.037 0.153 0.000 0.629 110 A CB -1.057 18.043 19.000 0.167 0.000 0.826 110 A HN 0.452 nan 8.150 nan 0.000 0.447 111 F N 0.590 120.547 119.950 0.012 0.000 2.216 111 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 111 F C 2.711 178.523 175.800 0.019 0.000 1.085 111 F CA 1.706 59.711 58.000 0.008 0.000 1.326 111 F CB -0.745 38.247 39.000 -0.013 0.000 1.027 111 F HN 0.178 nan 8.300 nan 0.000 0.497 112 T N -0.222 114.451 114.554 0.198 0.000 2.698 112 T HA -0.184 4.166 4.350 -0.000 0.000 0.260 112 T C 1.783 176.561 174.700 0.131 0.000 1.044 112 T CA 1.255 63.432 62.100 0.129 0.000 1.149 112 T CB -0.762 68.164 68.868 0.097 0.000 0.864 112 T HN 0.199 nan 8.240 nan 0.000 0.419 113 F N 2.424 122.390 119.950 0.026 0.000 2.095 113 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 113 F C 2.435 178.267 175.800 0.054 0.000 1.104 113 F CA 1.162 59.182 58.000 0.033 0.000 1.232 113 F CB -0.733 38.275 39.000 0.014 0.000 0.987 113 F HN 0.141 nan 8.300 nan 0.000 0.475 114 A N 0.236 123.043 122.820 -0.021 0.000 1.902 114 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 114 A C 2.522 180.055 177.584 -0.084 0.000 1.181 114 A CA 1.648 53.614 52.037 -0.119 0.000 0.623 114 A CB -1.809 17.136 19.000 -0.092 0.000 0.818 114 A HN 0.524 nan 8.150 nan 0.000 0.443 115 G N 0.002 108.776 108.800 -0.044 0.000 2.459 115 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 115 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 115 G C 1.539 176.499 174.900 0.099 0.000 1.183 115 G CA 1.094 46.209 45.100 0.026 0.000 0.776 115 G HN 0.436 nan 8.290 nan 0.000 0.552 116 L N -0.055 121.177 121.223 0.014 0.000 2.131 116 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 116 L C 3.030 179.906 176.870 0.010 0.000 1.092 116 L CA 0.629 55.480 54.840 0.018 0.000 0.759 116 L CB -0.527 41.512 42.059 -0.034 0.000 0.903 116 L HN 0.279 nan 8.230 nan 0.000 0.435 117 C N -1.324 117.910 119.300 -0.110 0.000 2.446 117 C HA -0.208 4.251 4.460 -0.000 0.000 0.277 117 C C 2.744 177.826 174.990 0.154 0.000 1.275 117 C CA 0.397 59.404 59.018 -0.018 0.000 1.727 117 C CB -0.686 26.947 27.740 -0.179 0.000 2.010 117 C HN 0.522 nan 8.230 nan 0.000 0.486 118 Y N 0.543 120.882 120.300 0.065 0.000 2.128 118 Y HA -0.258 4.291 4.550 -0.000 0.000 0.284 118 Y C 2.254 178.282 175.900 0.214 0.000 1.154 118 Y CA 2.098 60.304 58.100 0.177 0.000 1.149 118 Y CB -0.704 37.827 38.460 0.118 0.000 0.976 118 Y HN 0.361 nan 8.280 nan 0.000 0.505 119 F N 1.083 121.131 119.950 0.162 0.000 2.161 119 F HA -0.265 4.262 4.527 -0.000 0.000 0.300 119 F C 1.977 177.737 175.800 -0.065 0.000 1.089 119 F CA 1.989 60.021 58.000 0.054 0.000 1.282 119 F CB -0.541 38.488 39.000 0.050 0.000 1.010 119 F HN 0.066 nan 8.300 nan 0.000 0.485 120 N N -0.385 118.257 118.700 -0.097 0.000 2.058 120 N HA -0.238 4.501 4.740 -0.000 0.000 0.191 120 N C 1.791 177.146 175.510 -0.257 0.000 1.037 120 N CA 1.780 54.638 53.050 -0.322 0.000 0.848 120 N CB -1.081 36.984 38.487 -0.704 0.000 1.021 120 N HN 0.456 nan 8.380 nan 0.000 0.422 121 Y N 0.571 120.726 120.300 -0.242 0.000 2.314 121 Y HA -0.086 4.463 4.550 -0.000 0.000 0.293 121 Y C 1.898 177.480 175.900 -0.530 0.000 1.129 121 Y CA 1.566 59.491 58.100 -0.291 0.000 1.201 121 Y CB 0.043 38.342 38.460 -0.269 0.000 0.999 121 Y HN 0.246 nan 8.280 nan 0.000 0.541 122 H N -1.793 117.072 119.070 -0.341 0.000 2.874 122 H HA 0.189 4.745 4.556 -0.000 0.000 0.264 122 H C 0.074 175.163 175.328 -0.398 0.000 1.007 122 H CA 0.374 56.160 56.048 -0.437 0.000 1.207 122 H CB 0.676 30.028 29.762 -0.683 0.000 1.487 122 H HN 0.295 nan 8.280 nan 0.000 0.505 123 D N -0.240 119.916 120.400 -0.407 0.000 2.784 123 D HA 0.067 4.707 4.640 -0.000 0.000 0.256 123 D C 1.679 177.644 176.300 -0.559 0.000 1.129 123 D CA -0.025 53.673 54.000 -0.502 0.000 1.102 123 D CB 1.863 42.225 40.800 -0.729 0.000 1.330 123 D HN -0.075 nan 8.370 nan 0.000 0.626 124 V N -1.497 118.079 119.914 -0.563 0.000 2.490 124 V HA 0.229 4.349 4.120 -0.000 0.000 0.250 124 V C 1.104 177.004 176.094 -0.323 0.000 1.061 124 V CA 1.216 63.315 62.300 -0.334 0.000 1.064 124 V CB -1.437 30.297 31.823 -0.149 0.000 0.670 124 V HN 0.856 nan 8.190 nan 0.000 0.461 125 G N -0.439 108.053 108.800 -0.513 0.000 3.055 125 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.686 125 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.686 125 G C -0.097 174.881 174.900 0.130 0.000 1.087 125 G CA -0.263 44.709 45.100 -0.213 0.000 0.779 125 G HN 0.360 nan 8.290 nan 0.000 0.599 126 I N 0.761 121.507 120.570 0.293 0.000 2.130 126 I HA -0.429 3.741 4.170 -0.000 0.000 0.241 126 I C 3.193 179.385 176.117 0.124 0.000 1.023 126 I CA 2.617 64.060 61.300 0.239 0.000 1.293 126 I CB -0.816 37.229 38.000 0.075 0.000 1.001 126 I HN 0.720 nan 8.210 nan 0.000 0.407 127 C N 0.276 119.606 119.300 0.051 0.000 2.398 127 C HA -0.229 4.230 4.460 -0.000 0.000 0.276 127 C C 2.893 177.904 174.990 0.036 0.000 1.222 127 C CA 1.490 60.521 59.018 0.023 0.000 1.746 127 C CB -0.934 26.802 27.740 -0.006 0.000 2.039 127 C HN 0.452 nan 8.230 nan 0.000 0.470 128 K N 1.323 121.745 120.400 0.037 0.000 2.148 128 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 128 K C 1.992 178.646 176.600 0.090 0.000 1.050 128 K CA 1.609 57.919 56.287 0.038 0.000 0.942 128 K CB -0.531 31.966 32.500 -0.005 0.000 0.724 128 K HN 0.384 nan 8.250 nan 0.000 0.446 129 A N 0.070 122.989 122.820 0.164 0.000 1.902 129 A HA -0.104 4.215 4.320 -0.000 0.000 0.217 129 A C 2.290 179.967 177.584 0.155 0.000 1.181 129 A CA 1.812 53.986 52.037 0.228 0.000 0.623 129 A CB -0.802 18.445 19.000 0.412 0.000 0.818 129 A HN 0.105 nan 8.150 nan 0.000 0.443 130 V N -0.115 119.869 119.914 0.116 0.000 2.261 130 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 130 V C 3.087 179.269 176.094 0.146 0.000 1.047 130 V CA 2.082 64.440 62.300 0.097 0.000 1.015 130 V CB -1.266 30.558 31.823 0.002 0.000 0.642 130 V HN 0.623 nan 8.190 nan 0.000 0.446 131 A N -0.996 121.888 122.820 0.106 0.000 1.940 131 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 131 A C 2.227 179.913 177.584 0.170 0.000 1.176 131 A CA 2.381 54.495 52.037 0.129 0.000 0.631 131 A CB -0.473 18.570 19.000 0.071 0.000 0.814 131 A HN 0.515 nan 8.150 nan 0.000 0.446 132 M N -1.542 118.142 119.600 0.139 0.000 2.077 132 M HA -0.064 4.415 4.480 -0.000 0.000 0.261 132 M C 2.168 178.555 176.300 0.144 0.000 1.070 132 M CA 1.535 56.908 55.300 0.122 0.000 1.125 132 M CB -0.377 32.283 32.600 0.100 0.000 1.339 132 M HN 0.442 nan 8.290 nan 0.000 0.409 133 L N -0.277 121.049 121.223 0.171 0.000 2.129 133 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 133 L C 1.978 178.968 176.870 0.200 0.000 1.087 133 L CA 1.888 56.832 54.840 0.173 0.000 0.757 133 L CB -0.474 41.708 42.059 0.205 0.000 0.896 133 L HN 0.437 nan 8.230 nan 0.000 0.434 134 W N 1.097 122.414 121.300 0.029 0.000 2.587 134 W HA -0.043 4.617 4.660 -0.000 0.000 0.307 134 W C 1.050 177.584 176.519 0.025 0.000 1.138 134 W CA 0.733 58.095 57.345 0.027 0.000 1.450 134 W CB -0.052 29.430 29.460 0.037 0.000 1.149 134 W HN 0.129 nan 8.180 nan 0.000 0.512 135 K N 1.877 122.414 120.400 0.228 0.000 2.034 135 K HA 0.228 4.548 4.320 -0.000 0.000 0.225 135 K C -0.540 176.082 176.600 0.037 0.000 1.190 135 K CA 0.287 56.638 56.287 0.108 0.000 1.152 135 K CB -0.289 32.285 32.500 0.122 0.000 1.300 135 K HN 0.190 nan 8.250 nan 0.000 0.268 136 L N 0.000 121.206 121.223 -0.028 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 136 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502