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 1j95_1_D DATA FIRST_RESID 24 DATA SEQUENCE LHWRAAGAAT VLLVIVLLAG SYLAVLAERG APGAQLITYP RALWWSVETA DATA SEQUENCE TTVGYGDLYP VTLWGRCVAV VVMVAGITSF GLVTAALATW FVGREQER 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 177.007 176.870 0.228 0.000 1.165 24 L CA 0.000 54.932 54.840 0.153 0.000 0.813 24 L CB 0.000 42.156 42.059 0.162 0.000 0.961 25 H N -2.072 117.121 119.070 0.205 0.000 2.575 25 H HA 0.098 4.654 4.556 0.000 0.000 0.267 25 H C 1.330 176.766 175.328 0.181 0.000 0.966 25 H CA 0.718 56.868 56.048 0.171 0.000 1.165 25 H CB 0.041 29.898 29.762 0.158 0.000 1.433 25 H HN 0.702 nan 8.280 nan 0.000 0.544 26 W N 1.886 122.940 121.300 -0.409 0.000 3.139 26 W HA 0.257 4.917 4.660 0.000 0.000 0.260 26 W C 2.547 178.951 176.519 -0.192 0.000 1.312 26 W CA 1.175 58.313 57.345 -0.345 0.000 1.606 26 W CB -0.034 29.178 29.460 -0.414 0.000 1.118 26 W HN 0.350 nan 8.180 nan 0.000 0.675 27 R N 0.169 120.715 120.500 0.077 0.000 2.246 27 R HA 0.439 4.779 4.340 0.000 0.000 0.199 27 R C 1.771 178.075 176.300 0.006 0.000 0.984 27 R CA 1.253 57.372 56.100 0.031 0.000 1.015 27 R CB -0.979 29.340 30.300 0.030 0.000 0.930 27 R HN 0.150 nan 8.270 nan 0.000 0.475 28 A N -0.067 122.757 122.820 0.005 0.000 2.044 28 A HA 0.564 4.884 4.320 0.000 0.000 0.213 28 A C 2.580 180.123 177.584 -0.069 0.000 1.169 28 A CA 0.986 53.014 52.037 -0.016 0.000 0.724 28 A CB -0.204 18.805 19.000 0.016 0.000 0.840 28 A HN 0.669 nan 8.150 nan 0.000 0.463 29 A N -0.122 122.627 122.820 -0.118 0.000 1.854 29 A HA 0.226 4.546 4.320 0.000 0.000 0.214 29 A C 2.303 179.781 177.584 -0.177 0.000 1.192 29 A CA 1.620 53.531 52.037 -0.210 0.000 0.611 29 A CB -1.328 17.437 19.000 -0.393 0.000 0.832 29 A HN 0.704 nan 8.150 nan 0.000 0.442 30 G N -0.751 107.974 108.800 -0.125 0.000 2.509 30 G HA2 0.114 4.074 3.960 0.000 0.000 0.218 30 G HA3 0.114 4.074 3.960 0.000 0.000 0.218 30 G C 1.498 176.346 174.900 -0.087 0.000 1.124 30 G CA 1.179 46.219 45.100 -0.101 0.000 0.776 30 G HN 0.748 nan 8.290 nan 0.000 0.547 31 A N 0.881 123.656 122.820 -0.075 0.000 1.969 31 A HA 0.388 4.708 4.320 0.000 0.000 0.218 31 A C 2.717 180.256 177.584 -0.074 0.000 1.169 31 A CA 1.874 53.875 52.037 -0.060 0.000 0.635 31 A CB -0.467 18.507 19.000 -0.043 0.000 0.810 31 A HN 0.573 nan 8.150 nan 0.000 0.445 32 A N -0.753 122.005 122.820 -0.103 0.000 1.840 32 A HA -0.021 4.300 4.320 0.000 0.000 0.214 32 A C 2.280 179.784 177.584 -0.134 0.000 1.198 32 A CA 2.162 54.127 52.037 -0.119 0.000 0.608 32 A CB -1.414 17.492 19.000 -0.156 0.000 0.839 32 A HN 0.389 nan 8.150 nan 0.000 0.443 33 T N 0.299 114.754 114.554 -0.165 0.000 2.536 33 T HA -0.241 4.109 4.350 0.000 0.000 0.263 33 T C 1.886 176.522 174.700 -0.107 0.000 1.115 33 T CA 2.330 64.333 62.100 -0.162 0.000 1.180 33 T CB -0.930 67.846 68.868 -0.153 0.000 0.864 33 T HN 0.159 nan 8.240 nan 0.000 0.419 34 V N 1.627 121.491 119.914 -0.083 0.000 2.231 34 V HA -0.185 3.935 4.120 0.000 0.000 0.250 34 V C 2.457 178.521 176.094 -0.050 0.000 1.058 34 V CA 1.978 64.244 62.300 -0.057 0.000 1.022 34 V CB -0.902 30.893 31.823 -0.046 0.000 0.640 34 V HN 0.344 nan 8.190 nan 0.000 0.445 35 L N -0.809 120.382 121.223 -0.054 0.000 2.187 35 L HA -0.120 4.221 4.340 0.000 0.000 0.213 35 L C 2.029 178.871 176.870 -0.045 0.000 1.100 35 L CA 1.775 56.589 54.840 -0.044 0.000 0.765 35 L CB -0.548 41.484 42.059 -0.045 0.000 0.904 35 L HN 0.314 nan 8.230 nan 0.000 0.437 36 L N -1.688 119.498 121.223 -0.063 0.000 2.127 36 L HA 0.001 4.341 4.340 0.000 0.000 0.203 36 L C 2.296 179.139 176.870 -0.045 0.000 1.080 36 L CA 1.327 56.131 54.840 -0.059 0.000 0.768 36 L CB -0.503 41.505 42.059 -0.084 0.000 0.924 36 L HN 0.053 nan 8.230 nan 0.000 0.444 37 V N 0.056 119.942 119.914 -0.046 0.000 2.660 37 V HA -0.307 3.813 4.120 0.000 0.000 0.257 37 V C 2.393 178.480 176.094 -0.011 0.000 1.088 37 V CA 2.006 64.289 62.300 -0.028 0.000 1.106 37 V CB -0.784 31.022 31.823 -0.028 0.000 0.686 37 V HN 0.399 nan 8.190 nan 0.000 0.481 38 I N -0.248 120.314 120.570 -0.014 0.000 2.206 38 I HA -0.135 4.036 4.170 0.000 0.000 0.239 38 I C 2.321 178.442 176.117 0.008 0.000 1.078 38 I CA 1.097 62.397 61.300 -0.000 0.000 1.367 38 I CB -0.480 37.517 38.000 -0.005 0.000 1.078 38 I HN 0.119 nan 8.210 nan 0.000 0.413 39 V N 1.385 121.295 119.914 -0.007 0.000 2.546 39 V HA -0.279 3.841 4.120 0.000 0.000 0.254 39 V C 2.292 178.382 176.094 -0.006 0.000 1.076 39 V CA 1.586 63.880 62.300 -0.010 0.000 1.087 39 V CB -0.893 30.912 31.823 -0.031 0.000 0.674 39 V HN 0.350 nan 8.190 nan 0.000 0.470 40 L N -0.743 120.474 121.223 -0.009 0.000 1.982 40 L HA -0.087 4.253 4.340 0.000 0.000 0.206 40 L C 2.493 179.395 176.870 0.055 0.000 1.078 40 L CA 1.544 56.382 54.840 -0.003 0.000 0.749 40 L CB -0.689 41.363 42.059 -0.012 0.000 0.894 40 L HN 0.244 nan 8.230 nan 0.000 0.436 41 L N -0.039 121.218 121.223 0.058 0.000 2.051 41 L HA -0.281 4.059 4.340 0.000 0.000 0.214 41 L C 2.850 179.799 176.870 0.131 0.000 1.076 41 L CA 1.356 56.249 54.840 0.089 0.000 0.758 41 L CB -1.077 41.015 42.059 0.056 0.000 0.890 41 L HN 0.333 nan 8.230 nan 0.000 0.433 42 A N 0.855 123.734 122.820 0.099 0.000 1.827 42 A HA -0.155 4.165 4.320 0.000 0.000 0.215 42 A C 2.425 180.089 177.584 0.133 0.000 1.212 42 A CA 1.973 54.079 52.037 0.114 0.000 0.624 42 A CB -1.537 17.501 19.000 0.064 0.000 0.853 42 A HN 0.411 nan 8.150 nan 0.000 0.450 43 G N -1.330 107.528 108.800 0.096 0.000 2.448 43 G HA2 -0.141 3.819 3.960 0.000 0.000 0.219 43 G HA3 -0.141 3.819 3.960 0.000 0.000 0.219 43 G C 1.857 176.883 174.900 0.209 0.000 1.127 43 G CA 1.564 46.737 45.100 0.121 0.000 0.766 43 G HN 0.576 nan 8.290 nan 0.000 0.552 44 S N -0.574 115.250 115.700 0.208 0.000 2.351 44 S HA -0.212 4.258 4.470 0.000 0.000 0.220 44 S C 2.089 176.832 174.600 0.238 0.000 1.035 44 S CA 1.763 60.121 58.200 0.262 0.000 1.031 44 S CB -0.454 62.869 63.200 0.205 0.000 0.928 44 S HN 0.521 nan 8.310 nan 0.000 0.433 45 Y N 1.802 122.165 120.300 0.105 0.000 2.176 45 Y HA 0.056 4.606 4.550 0.000 0.000 0.291 45 Y C 2.097 178.042 175.900 0.075 0.000 1.122 45 Y CA 1.557 59.705 58.100 0.080 0.000 1.128 45 Y CB -0.978 37.519 38.460 0.062 0.000 1.005 45 Y HN 0.322 nan 8.280 nan 0.000 0.509 46 L N 1.123 122.300 121.223 -0.076 0.000 2.137 46 L HA -0.198 4.142 4.340 0.000 0.000 0.213 46 L C 2.152 178.932 176.870 -0.151 0.000 1.085 46 L CA 2.349 57.097 54.840 -0.153 0.000 0.760 46 L CB -1.320 40.743 42.059 0.006 0.000 0.893 46 L HN 0.313 nan 8.230 nan 0.000 0.434 47 A N -1.243 121.540 122.820 -0.062 0.000 1.855 47 A HA -0.089 4.232 4.320 0.000 0.000 0.213 47 A C 2.337 179.839 177.584 -0.137 0.000 1.195 47 A CA 1.375 53.366 52.037 -0.076 0.000 0.610 47 A CB -1.302 17.703 19.000 0.008 0.000 0.837 47 A HN 0.279 nan 8.150 nan 0.000 0.444 48 V N 0.436 120.280 119.914 -0.117 0.000 2.511 48 V HA -0.289 3.831 4.120 0.000 0.000 0.257 48 V C 2.325 178.345 176.094 -0.124 0.000 1.088 48 V CA 2.269 64.504 62.300 -0.108 0.000 1.098 48 V CB -0.536 31.272 31.823 -0.026 0.000 0.674 48 V HN 0.550 nan 8.190 nan 0.000 0.470 49 L N -0.229 120.881 121.223 -0.188 0.000 2.007 49 L HA -0.005 4.335 4.340 0.000 0.000 0.205 49 L C 2.732 179.568 176.870 -0.056 0.000 1.073 49 L CA 1.575 56.326 54.840 -0.148 0.000 0.744 49 L CB -1.033 40.881 42.059 -0.243 0.000 0.898 49 L HN 0.332 nan 8.230 nan 0.000 0.435 50 A N -0.675 122.143 122.820 -0.004 0.000 2.186 50 A HA -0.218 4.102 4.320 0.000 0.000 0.219 50 A C 2.026 179.637 177.584 0.045 0.000 1.159 50 A CA 1.933 54.043 52.037 0.122 0.000 0.680 50 A CB -0.362 18.827 19.000 0.316 0.000 0.787 50 A HN 0.474 nan 8.150 nan 0.000 0.467 51 E N -0.187 119.986 120.200 -0.044 0.000 2.101 51 E HA 0.116 4.466 4.350 0.000 0.000 0.194 51 E C 0.989 177.545 176.600 -0.074 0.000 0.950 51 E CA -0.307 56.042 56.400 -0.085 0.000 0.917 51 E CB -0.145 29.451 29.700 -0.173 0.000 0.963 51 E HN 0.363 nan 8.360 nan 0.000 0.476 52 R N -0.102 120.349 120.500 -0.080 0.000 2.870 52 R HA -0.124 4.216 4.340 0.000 0.000 0.283 52 R C 0.345 176.619 176.300 -0.043 0.000 0.805 52 R CA 1.280 57.344 56.100 -0.060 0.000 1.110 52 R CB -0.788 29.485 30.300 -0.045 0.000 0.900 52 R HN 0.581 nan 8.270 nan 0.000 0.406 53 G N 1.895 110.669 108.800 -0.043 0.000 2.307 53 G HA2 -0.241 3.719 3.960 0.000 0.000 0.210 53 G HA3 -0.241 3.719 3.960 0.000 0.000 0.210 53 G C 0.042 174.921 174.900 -0.034 0.000 1.005 53 G CA -0.062 45.019 45.100 -0.033 0.000 0.634 53 G HN 0.944 nan 8.290 nan 0.000 0.496 54 A N 1.282 124.078 122.820 -0.040 0.000 2.313 54 A HA 0.733 5.053 4.320 0.000 0.000 0.261 54 A C -1.690 175.869 177.584 -0.043 0.000 1.090 54 A CA -0.540 51.475 52.037 -0.037 0.000 0.807 54 A CB -0.117 18.862 19.000 -0.034 0.000 1.055 54 A HN 0.232 nan 8.150 nan 0.000 0.492 55 P HA 0.265 nan 4.420 nan 0.000 0.267 55 P C 0.870 178.140 177.300 -0.050 0.000 1.200 55 P CA 1.502 64.582 63.100 -0.035 0.000 0.772 55 P CB 0.372 32.058 31.700 -0.023 0.000 0.855 56 G N 1.116 109.884 108.800 -0.053 0.000 2.233 56 G HA2 -0.176 3.784 3.960 0.000 0.000 0.270 56 G HA3 -0.176 3.784 3.960 0.000 0.000 0.270 56 G C 0.509 175.332 174.900 -0.128 0.000 1.011 56 G CA 0.112 45.166 45.100 -0.077 0.000 0.762 56 G HN 0.863 nan 8.290 nan 0.000 0.511 57 A N -1.267 121.485 122.820 -0.113 0.000 2.425 57 A HA 0.644 4.964 4.320 0.000 0.000 0.242 57 A C 1.068 178.556 177.584 -0.160 0.000 1.077 57 A CA 1.265 53.217 52.037 -0.142 0.000 0.781 57 A CB 0.367 19.306 19.000 -0.102 0.000 1.020 57 A HN 0.629 nan 8.150 nan 0.000 0.494 58 Q N 0.586 120.263 119.800 -0.204 0.000 2.506 58 Q HA 0.206 4.546 4.340 0.000 0.000 0.239 58 Q C -0.121 175.793 176.000 -0.144 0.000 0.782 58 Q CA -0.065 55.631 55.803 -0.178 0.000 0.972 58 Q CB 0.156 28.737 28.738 -0.261 0.000 1.304 58 Q HN 0.674 nan 8.270 nan 0.000 0.534 59 L N 2.478 123.575 121.223 -0.210 0.000 2.511 59 L HA 0.176 4.516 4.340 0.000 0.000 0.239 59 L C 1.043 177.843 176.870 -0.117 0.000 1.400 59 L CA 0.118 54.845 54.840 -0.188 0.000 1.226 59 L CB -0.239 41.598 42.059 -0.370 0.000 1.475 59 L HN 0.239 nan 8.230 nan 0.000 0.428 60 I N -1.024 119.505 120.570 -0.068 0.000 2.585 60 I HA -0.016 4.154 4.170 0.000 0.000 0.254 60 I C 1.042 177.156 176.117 -0.006 0.000 1.129 60 I CA 0.577 61.853 61.300 -0.041 0.000 1.455 60 I CB 0.265 38.243 38.000 -0.037 0.000 1.111 60 I HN 0.372 nan 8.210 nan 0.000 0.433 61 T N -0.835 113.727 114.554 0.014 0.000 2.902 61 T HA 0.226 4.577 4.350 0.000 0.000 0.280 61 T C 1.045 175.788 174.700 0.071 0.000 0.992 61 T CA 0.126 62.250 62.100 0.041 0.000 1.015 61 T CB 0.840 69.733 68.868 0.043 0.000 1.044 61 T HN 0.264 nan 8.240 nan 0.000 0.520 62 Y N 1.157 121.513 120.300 0.094 0.000 2.184 62 Y HA 0.081 4.631 4.550 0.000 0.000 0.290 62 Y C -0.057 175.930 175.900 0.145 0.000 1.129 62 Y CA 1.232 59.413 58.100 0.135 0.000 1.144 62 Y CB -2.609 35.939 38.460 0.146 0.000 0.995 62 Y HN 0.645 nan 8.280 nan 0.000 0.513 63 P HA -0.121 nan 4.420 nan 0.000 0.230 63 P C 0.955 178.368 177.300 0.188 0.000 1.158 63 P CA 1.262 64.446 63.100 0.140 0.000 0.769 63 P CB -0.166 31.590 31.700 0.093 0.000 0.807 64 R N 0.205 120.808 120.500 0.171 0.000 2.052 64 R HA 0.118 4.458 4.340 0.000 0.000 0.224 64 R C 2.455 178.940 176.300 0.307 0.000 1.149 64 R CA 1.219 57.449 56.100 0.217 0.000 0.962 64 R CB -0.928 29.446 30.300 0.124 0.000 0.856 64 R HN 0.059 nan 8.270 nan 0.000 0.433 65 A N 1.003 123.957 122.820 0.223 0.000 2.186 65 A HA -0.149 4.171 4.320 0.000 0.000 0.219 65 A C 1.914 179.731 177.584 0.389 0.000 1.159 65 A CA 0.990 53.195 52.037 0.280 0.000 0.680 65 A CB -0.314 18.774 19.000 0.148 0.000 0.787 65 A HN 0.220 nan 8.150 nan 0.000 0.467 66 L N -1.249 120.161 121.223 0.311 0.000 2.071 66 L HA -0.003 4.337 4.340 0.000 0.000 0.201 66 L C 2.280 179.321 176.870 0.285 0.000 1.076 66 L CA 1.765 56.763 54.840 0.262 0.000 0.755 66 L CB -0.621 41.570 42.059 0.221 0.000 0.915 66 L HN 0.708 nan 8.230 nan 0.000 0.445 67 W N -0.679 120.719 121.300 0.163 0.000 2.363 67 W HA -0.282 4.378 4.660 0.000 0.000 0.296 67 W C 2.112 178.749 176.519 0.197 0.000 1.212 67 W CA 1.457 58.893 57.345 0.151 0.000 1.260 67 W CB -0.719 28.824 29.460 0.139 0.000 1.131 67 W HN 0.483 nan 8.180 nan 0.000 0.530 68 W N 2.943 124.256 121.300 0.022 0.000 2.311 68 W HA -0.324 4.336 4.660 0.000 0.000 0.326 68 W C 3.010 179.431 176.519 -0.164 0.000 1.239 68 W CA 3.916 61.211 57.345 -0.083 0.000 1.258 68 W CB -0.997 28.491 29.460 0.046 0.000 1.165 68 W HN -0.024 nan 8.180 nan 0.000 0.466 69 S N 0.199 115.704 115.700 -0.325 0.000 2.380 69 S HA -0.300 4.170 4.470 0.000 0.000 0.229 69 S C 1.810 176.127 174.600 -0.471 0.000 1.043 69 S CA 2.387 60.221 58.200 -0.610 0.000 1.038 69 S CB -1.414 61.654 63.200 -0.221 0.000 0.872 69 S HN 0.217 nan 8.310 nan 0.000 0.456 70 V N 2.873 122.585 119.914 -0.336 0.000 2.295 70 V HA -0.186 3.934 4.120 0.000 0.000 0.246 70 V C 2.826 178.652 176.094 -0.447 0.000 1.049 70 V CA 2.224 64.336 62.300 -0.313 0.000 1.024 70 V CB -1.018 30.650 31.823 -0.258 0.000 0.648 70 V HN 0.743 nan 8.190 nan 0.000 0.447 71 E N -0.262 119.552 120.200 -0.645 0.000 2.347 71 E HA -0.157 4.193 4.350 0.000 0.000 0.196 71 E C 1.938 178.245 176.600 -0.489 0.000 1.008 71 E CA 1.432 57.463 56.400 -0.615 0.000 0.852 71 E CB 0.037 29.316 29.700 -0.702 0.000 0.783 71 E HN 0.613 nan 8.360 nan 0.000 0.505 72 T N -0.131 114.074 114.554 -0.582 0.000 2.983 72 T HA 0.177 4.527 4.350 0.000 0.000 0.250 72 T C 1.716 176.164 174.700 -0.420 0.000 1.037 72 T CA 0.670 62.436 62.100 -0.556 0.000 1.142 72 T CB 0.105 68.389 68.868 -0.972 0.000 0.876 72 T HN 0.276 nan 8.240 nan 0.000 0.455 73 A N 1.779 124.359 122.820 -0.400 0.000 2.168 73 A HA 0.006 4.326 4.320 0.000 0.000 0.215 73 A C 2.134 179.576 177.584 -0.237 0.000 1.152 73 A CA 1.511 53.395 52.037 -0.255 0.000 0.716 73 A CB -0.723 18.170 19.000 -0.178 0.000 0.794 73 A HN 0.564 nan 8.150 nan 0.000 0.465 74 T N -3.896 110.468 114.554 -0.315 0.000 3.085 74 T HA 0.209 4.559 4.350 0.000 0.000 0.264 74 T C 0.739 175.216 174.700 -0.372 0.000 1.019 74 T CA 0.912 62.769 62.100 -0.406 0.000 0.910 74 T CB -0.808 67.840 68.868 -0.366 0.000 1.059 74 T HN 1.235 nan 8.240 nan 0.000 0.542 75 T N -0.591 113.773 114.554 -0.316 0.000 4.040 75 T HA -0.238 4.113 4.350 0.000 0.000 0.341 75 T C 0.995 175.528 174.700 -0.277 0.000 0.758 75 T CA 0.684 62.624 62.100 -0.266 0.000 1.893 75 T CB -2.891 65.841 68.868 -0.227 0.000 1.886 75 T HN 0.364 nan 8.240 nan 0.000 0.833 76 V N 0.621 120.328 119.914 -0.345 0.000 2.374 76 V HA 0.382 4.502 4.120 0.000 0.000 0.241 76 V C 2.498 178.348 176.094 -0.407 0.000 1.034 76 V CA 1.165 63.209 62.300 -0.427 0.000 1.037 76 V CB -1.225 30.230 31.823 -0.613 0.000 0.682 76 V HN 1.717 nan 8.190 nan 0.000 0.463 77 G N -0.042 108.544 108.800 -0.356 0.000 2.372 77 G HA2 -0.312 3.648 3.960 0.000 0.000 0.290 77 G HA3 -0.312 3.648 3.960 0.000 0.000 0.290 77 G C 0.176 175.026 174.900 -0.084 0.000 0.965 77 G CA 0.840 45.838 45.100 -0.170 0.000 1.263 77 G HN 0.561 nan 8.290 nan 0.000 0.498 78 Y N -0.311 120.018 120.300 0.048 0.000 2.384 78 Y HA 0.112 4.662 4.550 0.000 0.000 0.289 78 Y C 2.498 178.452 175.900 0.090 0.000 1.152 78 Y CA 1.269 59.419 58.100 0.083 0.000 1.258 78 Y CB 0.018 38.569 38.460 0.152 0.000 0.979 78 Y HN 1.323 nan 8.280 nan 0.000 0.549 79 G N 0.519 109.481 108.800 0.270 0.000 2.149 79 G HA2 -0.287 3.673 3.960 0.000 0.000 0.235 79 G HA3 -0.287 3.673 3.960 0.000 0.000 0.235 79 G C 0.518 175.619 174.900 0.334 0.000 1.018 79 G CA 0.474 45.701 45.100 0.211 0.000 0.728 79 G HN 0.555 nan 8.290 nan 0.000 0.508 80 D N -1.024 119.606 120.400 0.384 0.000 2.346 80 D HA 0.261 4.901 4.640 0.000 0.000 0.206 80 D C 0.736 177.228 176.300 0.320 0.000 1.001 80 D CA 0.382 54.572 54.000 0.318 0.000 0.871 80 D CB 0.415 41.387 40.800 0.287 0.000 0.943 80 D HN 0.399 nan 8.370 nan 0.000 0.518 81 L N 0.203 121.677 121.223 0.418 0.000 2.505 81 L HA 0.445 4.786 4.340 0.000 0.000 0.259 81 L C -1.255 175.858 176.870 0.406 0.000 0.952 81 L CA -1.062 53.950 54.840 0.286 0.000 0.840 81 L CB 2.146 44.383 42.059 0.298 0.000 1.358 81 L HN 0.154 nan 8.230 nan 0.000 0.409 82 Y N 1.088 121.344 120.300 -0.073 0.000 2.774 82 Y HA 0.795 5.345 4.550 0.000 0.000 0.346 82 Y C -3.174 172.566 175.900 -0.268 0.000 1.222 82 Y CA -2.076 55.949 58.100 -0.126 0.000 1.088 82 Y CB 1.180 39.689 38.460 0.082 0.000 1.354 82 Y HN 0.341 nan 8.280 nan 0.000 0.455 83 P HA 0.298 nan 4.420 nan 0.000 0.284 83 P C 0.173 177.447 177.300 -0.043 0.000 1.258 83 P CA -0.337 62.640 63.100 -0.205 0.000 0.824 83 P CB 2.481 34.065 31.700 -0.193 0.000 1.038 84 V N -1.713 118.146 119.914 -0.091 0.000 3.502 84 V HA 0.186 4.306 4.120 0.000 0.000 0.288 84 V C 0.614 176.710 176.094 0.003 0.000 1.461 84 V CA 0.408 62.694 62.300 -0.022 0.000 1.029 84 V CB -0.634 31.144 31.823 -0.074 0.000 0.843 84 V HN 0.590 nan 8.190 nan 0.000 0.438 85 T N -1.684 112.866 114.554 -0.006 0.000 2.780 85 T HA 0.625 4.975 4.350 0.000 0.000 0.294 85 T C 1.388 176.139 174.700 0.086 0.000 0.949 85 T CA 0.332 62.457 62.100 0.041 0.000 1.074 85 T CB 1.401 70.299 68.868 0.051 0.000 0.910 85 T HN 0.952 nan 8.240 nan 0.000 0.501 86 L N 3.305 124.594 121.223 0.109 0.000 2.447 86 L HA 0.112 4.452 4.340 0.000 0.000 0.225 86 L C 2.075 179.075 176.870 0.218 0.000 1.148 86 L CA 1.378 56.297 54.840 0.132 0.000 0.808 86 L CB -1.871 40.262 42.059 0.122 0.000 0.928 86 L HN 1.029 nan 8.230 nan 0.000 0.448 87 W N -0.311 120.983 121.300 -0.009 0.000 2.633 87 W HA 0.096 4.756 4.660 0.000 0.000 0.295 87 W C 2.169 178.685 176.519 -0.006 0.000 1.133 87 W CA 0.691 58.031 57.345 -0.008 0.000 1.490 87 W CB 0.030 29.478 29.460 -0.020 0.000 1.127 87 W HN 0.363 nan 8.180 nan 0.000 0.538 88 G N 1.201 110.016 108.800 0.025 0.000 2.462 88 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 88 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 88 G C 1.500 176.347 174.900 -0.088 0.000 1.121 88 G CA 0.499 45.532 45.100 -0.111 0.000 0.758 88 G HN 0.230 nan 8.290 nan 0.000 0.559 89 R N -0.609 119.874 120.500 -0.028 0.000 2.237 89 R HA -0.007 4.333 4.340 0.000 0.000 0.219 89 R C 2.341 178.638 176.300 -0.005 0.000 1.080 89 R CA 0.839 56.956 56.100 0.028 0.000 0.995 89 R CB -0.416 29.914 30.300 0.051 0.000 0.875 89 R HN 0.431 nan 8.270 nan 0.000 0.462 90 C N -0.438 118.788 119.300 -0.124 0.000 2.486 90 C HA 0.006 4.466 4.460 0.000 0.000 0.279 90 C C 2.646 177.543 174.990 -0.155 0.000 1.302 90 C CA 0.041 58.945 59.018 -0.190 0.000 1.720 90 C CB -0.515 26.970 27.740 -0.425 0.000 2.030 90 C HN 0.220 nan 8.230 nan 0.000 0.490 91 V N 2.155 121.964 119.914 -0.174 0.000 2.324 91 V HA -0.279 3.842 4.120 0.000 0.000 0.250 91 V C 2.723 178.884 176.094 0.111 0.000 1.060 91 V CA 2.327 64.602 62.300 -0.042 0.000 1.042 91 V CB -1.500 30.342 31.823 0.032 0.000 0.650 91 V HN 0.607 nan 8.190 nan 0.000 0.450 92 A N 0.330 123.291 122.820 0.234 0.000 1.834 92 A HA -0.208 4.112 4.320 0.000 0.000 0.216 92 A C 2.362 179.969 177.584 0.038 0.000 1.203 92 A CA 2.461 54.660 52.037 0.270 0.000 0.621 92 A CB -1.080 18.132 19.000 0.353 0.000 0.841 92 A HN 0.336 nan 8.150 nan 0.000 0.446 93 V N -0.301 119.624 119.914 0.019 0.000 2.439 93 V HA -0.272 3.848 4.120 0.000 0.000 0.253 93 V C 2.443 178.509 176.094 -0.046 0.000 1.074 93 V CA 2.093 64.379 62.300 -0.023 0.000 1.076 93 V CB -0.923 30.886 31.823 -0.024 0.000 0.664 93 V HN 0.375 nan 8.190 nan 0.000 0.461 94 V N -0.845 119.038 119.914 -0.051 0.000 2.488 94 V HA -0.109 4.011 4.120 0.000 0.000 0.246 94 V C 2.262 178.312 176.094 -0.072 0.000 1.046 94 V CA 1.424 63.689 62.300 -0.058 0.000 1.053 94 V CB 0.268 32.054 31.823 -0.062 0.000 0.679 94 V HN 0.435 nan 8.190 nan 0.000 0.458 95 V N -0.598 119.257 119.914 -0.099 0.000 2.719 95 V HA -0.201 3.919 4.120 0.000 0.000 0.252 95 V C 2.186 178.171 176.094 -0.182 0.000 1.065 95 V CA 1.596 63.795 62.300 -0.167 0.000 1.086 95 V CB -0.437 31.196 31.823 -0.316 0.000 0.700 95 V HN 0.431 nan 8.190 nan 0.000 0.467 96 M N -0.337 119.167 119.600 -0.159 0.000 2.074 96 M HA -0.122 4.358 4.480 0.000 0.000 0.259 96 M C 2.306 178.546 176.300 -0.100 0.000 1.079 96 M CA 1.744 56.956 55.300 -0.146 0.000 1.119 96 M CB -0.656 31.876 32.600 -0.114 0.000 1.297 96 M HN 0.197 nan 8.290 nan 0.000 0.416 97 V N 1.017 120.888 119.914 -0.073 0.000 2.370 97 V HA -0.327 3.793 4.120 0.000 0.000 0.252 97 V C 2.659 178.729 176.094 -0.040 0.000 1.068 97 V CA 2.048 64.318 62.300 -0.051 0.000 1.061 97 V CB -1.714 30.084 31.823 -0.042 0.000 0.656 97 V HN 0.572 nan 8.190 nan 0.000 0.455 98 A N 0.768 123.558 122.820 -0.049 0.000 1.859 98 A HA -0.167 4.154 4.320 0.000 0.000 0.217 98 A C 2.472 180.050 177.584 -0.009 0.000 1.198 98 A CA 2.400 54.414 52.037 -0.038 0.000 0.629 98 A CB -1.445 17.523 19.000 -0.054 0.000 0.830 98 A HN 0.538 nan 8.150 nan 0.000 0.446 99 G N -0.213 108.583 108.800 -0.006 0.000 2.404 99 G HA2 -0.156 3.804 3.960 0.000 0.000 0.215 99 G HA3 -0.156 3.804 3.960 0.000 0.000 0.215 99 G C 1.541 176.545 174.900 0.174 0.000 1.174 99 G CA 1.074 46.237 45.100 0.104 0.000 0.780 99 G HN 0.496 nan 8.290 nan 0.000 0.537 100 I N 1.015 121.598 120.570 0.021 0.000 2.151 100 I HA -0.231 3.939 4.170 0.000 0.000 0.243 100 I C 2.975 179.126 176.117 0.056 0.000 1.080 100 I CA 1.729 63.027 61.300 -0.002 0.000 1.339 100 I CB -0.861 37.107 38.000 -0.053 0.000 1.039 100 I HN 0.116 nan 8.210 nan 0.000 0.409 101 T N 0.194 114.768 114.554 0.032 0.000 2.708 101 T HA -0.146 4.204 4.350 0.000 0.000 0.266 101 T C 2.135 176.850 174.700 0.025 0.000 1.037 101 T CA 1.750 63.860 62.100 0.018 0.000 1.146 101 T CB -0.303 68.562 68.868 -0.006 0.000 0.865 101 T HN 0.300 nan 8.240 nan 0.000 0.435 102 S N 1.330 117.045 115.700 0.025 0.000 2.368 102 S HA -0.118 4.352 4.470 0.000 0.000 0.226 102 S C 1.736 176.280 174.600 -0.094 0.000 1.044 102 S CA 1.424 59.587 58.200 -0.063 0.000 1.062 102 S CB -0.652 62.473 63.200 -0.125 0.000 0.931 102 S HN 0.417 nan 8.310 nan 0.000 0.440 103 F N 1.667 121.562 119.950 -0.093 0.000 2.113 103 F HA 0.049 4.576 4.527 0.000 0.000 0.297 103 F C 2.742 178.486 175.800 -0.092 0.000 1.103 103 F CA 0.875 58.818 58.000 -0.096 0.000 1.248 103 F CB -1.256 37.690 39.000 -0.090 0.000 0.999 103 F HN 0.305 nan 8.300 nan 0.000 0.475 104 G N -0.089 108.783 108.800 0.120 0.000 2.485 104 G HA2 -0.263 3.697 3.960 0.000 0.000 0.221 104 G HA3 -0.263 3.697 3.960 0.000 0.000 0.221 104 G C 1.658 176.552 174.900 -0.009 0.000 1.115 104 G CA 0.942 46.065 45.100 0.037 0.000 0.751 104 G HN 0.438 nan 8.290 nan 0.000 0.567 105 L N 0.029 121.231 121.223 -0.035 0.000 2.446 105 L HA 0.240 4.580 4.340 0.000 0.000 0.219 105 L C 2.234 179.022 176.870 -0.136 0.000 1.116 105 L CA 0.377 55.173 54.840 -0.073 0.000 0.844 105 L CB 0.263 42.276 42.059 -0.076 0.000 0.970 105 L HN 0.036 nan 8.230 nan 0.000 0.457 106 V N -0.806 119.011 119.914 -0.162 0.000 3.174 106 V HA -0.082 4.038 4.120 0.000 0.000 0.254 106 V C 2.247 178.218 176.094 -0.205 0.000 1.120 106 V CA 1.639 63.787 62.300 -0.254 0.000 1.114 106 V CB 0.116 31.771 31.823 -0.279 0.000 0.756 106 V HN 0.446 nan 8.190 nan 0.000 0.467 107 T N 0.516 115.008 114.554 -0.103 0.000 2.978 107 T HA 0.028 4.378 4.350 0.000 0.000 0.262 107 T C 2.037 176.696 174.700 -0.068 0.000 1.063 107 T CA 1.271 63.331 62.100 -0.066 0.000 1.140 107 T CB -0.114 68.747 68.868 -0.013 0.000 0.886 107 T HN 0.501 nan 8.240 nan 0.000 0.470 108 A N 1.201 123.984 122.820 -0.062 0.000 2.014 108 A HA 0.355 4.675 4.320 0.000 0.000 0.218 108 A C 2.507 180.080 177.584 -0.019 0.000 1.163 108 A CA 1.423 53.441 52.037 -0.032 0.000 0.652 108 A CB -0.733 18.254 19.000 -0.023 0.000 0.808 108 A HN 0.473 nan 8.150 nan 0.000 0.449 109 A N -0.025 122.736 122.820 -0.097 0.000 1.872 109 A HA 0.063 4.383 4.320 0.000 0.000 0.214 109 A C 2.048 179.605 177.584 -0.045 0.000 1.187 109 A CA 1.239 53.207 52.037 -0.115 0.000 0.614 109 A CB -0.554 18.070 19.000 -0.627 0.000 0.826 109 A HN 0.433 nan 8.150 nan 0.000 0.442 110 L N -0.641 120.478 121.223 -0.174 0.000 2.191 110 L HA -0.165 4.175 4.340 0.000 0.000 0.212 110 L C 2.992 179.751 176.870 -0.185 0.000 1.103 110 L CA 0.789 55.556 54.840 -0.121 0.000 0.769 110 L CB -0.609 41.303 42.059 -0.245 0.000 0.908 110 L HN 0.469 nan 8.230 nan 0.000 0.438 111 A N 0.552 123.340 122.820 -0.053 0.000 1.855 111 A HA -0.218 4.102 4.320 0.000 0.000 0.215 111 A C 2.478 180.120 177.584 0.096 0.000 1.191 111 A CA 2.266 54.316 52.037 0.021 0.000 0.613 111 A CB -0.985 18.030 19.000 0.025 0.000 0.829 111 A HN 0.464 nan 8.150 nan 0.000 0.442 112 T N -4.389 110.232 114.554 0.111 0.000 2.951 112 T HA -0.180 4.170 4.350 0.000 0.000 0.268 112 T C 1.595 176.450 174.700 0.258 0.000 1.073 112 T CA 1.549 63.706 62.100 0.095 0.000 1.134 112 T CB -0.401 68.404 68.868 -0.105 0.000 0.884 112 T HN 0.610 nan 8.240 nan 0.000 0.479 113 W N 0.939 122.374 121.300 0.226 0.000 2.402 113 W HA 0.250 4.910 4.660 0.000 0.000 0.286 113 W C 1.533 178.251 176.519 0.331 0.000 1.221 113 W CA -0.019 57.533 57.345 0.344 0.000 1.257 113 W CB -0.648 29.082 29.460 0.450 0.000 1.120 113 W HN 0.316 nan 8.180 nan 0.000 0.551 114 F N -0.792 119.121 119.950 -0.061 0.000 2.367 114 F HA -0.127 4.400 4.527 0.000 0.000 0.298 114 F C 1.985 177.706 175.800 -0.132 0.000 1.094 114 F CA 0.633 58.471 58.000 -0.270 0.000 1.409 114 F CB -0.136 38.755 39.000 -0.182 0.000 1.064 114 F HN -0.329 nan 8.300 nan 0.000 0.528 115 V N -0.589 119.419 119.914 0.158 0.000 2.951 115 V HA -0.075 4.045 4.120 0.000 0.000 0.255 115 V C 2.465 178.600 176.094 0.067 0.000 1.088 115 V CA 1.519 63.869 62.300 0.083 0.000 1.109 115 V CB -0.616 31.248 31.823 0.069 0.000 0.724 115 V HN 0.402 nan 8.190 nan 0.000 0.471 116 G N 0.283 109.148 108.800 0.109 0.000 2.422 116 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 116 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 116 G C 1.669 176.617 174.900 0.080 0.000 1.140 116 G CA 0.927 46.096 45.100 0.116 0.000 0.775 116 G HN 0.546 nan 8.290 nan 0.000 0.545 117 R N 0.498 121.023 120.500 0.040 0.000 2.310 117 R HA 0.301 4.641 4.340 0.000 0.000 0.202 117 R C 1.753 178.037 176.300 -0.025 0.000 0.933 117 R CA 1.001 57.100 56.100 -0.002 0.000 1.054 117 R CB -0.395 29.866 30.300 -0.065 0.000 0.985 117 R HN 0.332 nan 8.270 nan 0.000 0.489 118 E N -1.033 119.159 120.200 -0.015 0.000 2.465 118 E HA -0.004 4.346 4.350 0.000 0.000 0.209 118 E C 1.153 177.749 176.600 -0.006 0.000 0.951 118 E CA 0.321 56.706 56.400 -0.024 0.000 0.997 118 E CB 0.972 30.654 29.700 -0.029 0.000 1.025 118 E HN 0.504 nan 8.360 nan 0.000 0.500 119 Q N 0.984 120.789 119.800 0.008 0.000 2.432 119 Q HA -0.005 4.335 4.340 0.000 0.000 0.205 119 Q C 1.294 177.300 176.000 0.010 0.000 0.945 119 Q CA 0.852 56.662 55.803 0.011 0.000 0.924 119 Q CB 0.389 29.140 28.738 0.021 0.000 1.016 119 Q HN 0.266 nan 8.270 nan 0.000 0.503 120 E N -0.918 119.288 120.200 0.009 0.000 2.075 120 E HA 0.142 4.492 4.350 0.000 0.000 0.193 120 E C 1.081 177.681 176.600 -0.001 0.000 0.950 120 E CA 0.536 56.941 56.400 0.008 0.000 0.859 120 E CB -0.040 29.669 29.700 0.014 0.000 0.846 120 E HN 0.165 nan 8.360 nan 0.000 0.467 121 R N 0.000 120.495 120.500 -0.009 0.000 2.786 121 R HA 0.000 4.340 4.340 0.000 0.000 0.208 121 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 121 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 121 R HN 0.000 nan 8.270 nan 0.000 0.535