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 2oie_1_C DATA FIRST_RESID 16 DATA SEQUENCE GPLGSRPFRF SPEPTLEDIR RLHAEFAAER DWEQFHQPRN LLLALVGEVG DATA SEQUENCE ELAELFQWKS DTEPGPQAWP PKERAALQEE LSDVLIYLVA LAARCHVDLP DATA SEQUENCE QAVISK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 16 G C 0.000 174.904 174.900 0.006 0.000 0.946 16 G CA 0.000 45.103 45.100 0.005 0.000 0.502 17 P HA 0.409 nan 4.420 nan 0.000 0.261 17 P C -0.209 177.096 177.300 0.008 0.000 1.650 17 P CA 0.238 63.342 63.100 0.007 0.000 0.846 17 P CB 0.005 31.709 31.700 0.006 0.000 1.758 18 L N -1.294 119.934 121.223 0.009 0.000 2.931 18 L HA 0.666 5.006 4.340 -0.000 0.000 0.237 18 L C 0.756 177.634 176.870 0.014 0.000 1.986 18 L CA -0.600 54.247 54.840 0.011 0.000 2.186 18 L CB -0.381 41.684 42.059 0.011 0.000 2.326 18 L HN -0.055 nan 8.230 nan 0.000 0.575 19 G N 0.965 109.774 108.800 0.015 0.000 2.379 19 G HA2 0.116 4.076 3.960 -0.000 0.000 0.289 19 G HA3 0.116 4.076 3.960 -0.000 0.000 0.289 19 G C -0.197 174.714 174.900 0.018 0.000 0.604 19 G CA 1.139 46.249 45.100 0.017 0.000 2.090 19 G HN 0.388 nan 8.290 nan 0.000 0.522 20 S N 1.761 117.473 115.700 0.020 0.000 2.779 20 S HA 0.670 5.140 4.470 -0.000 0.000 0.293 20 S C -0.329 174.286 174.600 0.025 0.000 1.150 20 S CA -0.993 57.218 58.200 0.019 0.000 1.057 20 S CB 0.918 64.125 63.200 0.013 0.000 1.021 20 S HN 0.692 nan 8.310 nan 0.000 0.485 21 R N 4.602 125.123 120.500 0.034 0.000 3.130 21 R HA 0.275 4.615 4.340 -0.000 0.000 0.261 21 R C -3.095 173.241 176.300 0.059 0.000 1.683 21 R CA -0.910 55.217 56.100 0.044 0.000 1.095 21 R CB 0.851 31.191 30.300 0.067 0.000 1.421 21 R HN 0.425 nan 8.270 nan 0.000 0.454 22 P HA 0.022 nan 4.420 nan 0.000 0.263 22 P C -0.579 176.728 177.300 0.013 0.000 1.345 22 P CA -0.102 63.011 63.100 0.021 0.000 1.119 22 P CB -0.276 31.417 31.700 -0.013 0.000 1.363 23 F N 4.348 124.272 119.950 -0.043 0.000 2.635 23 F HA 0.013 4.540 4.527 -0.000 0.000 0.379 23 F C 0.798 176.549 175.800 -0.081 0.000 1.094 23 F CA 0.730 58.702 58.000 -0.047 0.000 1.300 23 F CB 0.396 39.364 39.000 -0.054 0.000 1.035 23 F HN 0.248 nan 8.300 nan 0.000 0.581 24 R N 4.927 124.685 120.500 -1.237 0.000 2.817 24 R HA 0.448 4.788 4.340 -0.000 0.000 0.268 24 R C -1.428 174.353 176.300 -0.864 0.000 1.027 24 R CA -1.040 54.556 56.100 -0.839 0.000 0.928 24 R CB 1.638 31.712 30.300 -0.378 0.000 1.228 24 R HN 0.573 nan 8.270 nan 0.000 0.469 25 F N 0.325 120.011 119.950 -0.440 0.000 2.397 25 F HA 0.317 4.844 4.527 -0.000 0.000 0.331 25 F C 0.652 176.348 175.800 -0.174 0.000 1.090 25 F CA -0.879 56.978 58.000 -0.238 0.000 1.065 25 F CB 2.078 41.032 39.000 -0.077 0.000 1.184 25 F HN 0.377 nan 8.300 nan 0.000 0.499 26 S N 3.219 118.962 115.700 0.071 0.000 2.579 26 S HA 0.044 4.514 4.470 -0.000 0.000 0.275 26 S C -1.213 173.402 174.600 0.026 0.000 1.345 26 S CA -0.961 57.247 58.200 0.013 0.000 1.031 26 S CB 0.754 63.952 63.200 -0.005 0.000 0.892 26 S HN 0.503 nan 8.310 nan 0.000 0.529 27 P HA -0.057 nan 4.420 nan 0.000 0.230 27 P C -0.014 177.289 177.300 0.006 0.000 1.158 27 P CA 0.902 64.009 63.100 0.013 0.000 0.769 27 P CB 0.039 31.741 31.700 0.003 0.000 0.807 28 E N -0.917 119.280 120.200 -0.005 0.000 2.407 28 E HA 0.550 4.900 4.350 -0.000 0.000 0.279 28 E C -3.081 173.504 176.600 -0.024 0.000 1.012 28 E CA -2.412 53.980 56.400 -0.013 0.000 0.800 28 E CB 0.154 29.850 29.700 -0.007 0.000 1.276 28 E HN -0.258 nan 8.360 nan 0.000 0.452 29 P HA 0.067 nan 4.420 nan 0.000 0.268 29 P C -0.396 176.886 177.300 -0.030 0.000 1.208 29 P CA -0.061 63.023 63.100 -0.026 0.000 0.777 29 P CB 0.451 32.133 31.700 -0.030 0.000 0.875 30 T N -1.271 113.274 114.554 -0.017 0.000 2.881 30 T HA 0.304 4.654 4.350 -0.000 0.000 0.278 30 T C 1.333 176.023 174.700 -0.016 0.000 0.982 30 T CA -0.822 61.271 62.100 -0.012 0.000 0.989 30 T CB 0.399 69.266 68.868 -0.002 0.000 1.058 30 T HN 0.156 nan 8.240 nan 0.000 0.529 31 L N 0.049 121.264 121.223 -0.013 0.000 2.042 31 L HA -0.091 4.248 4.340 -0.000 0.000 0.210 31 L C 2.967 179.835 176.870 -0.004 0.000 1.076 31 L CA 1.830 56.662 54.840 -0.014 0.000 0.749 31 L CB -0.565 41.490 42.059 -0.007 0.000 0.893 31 L HN 0.817 nan 8.230 nan 0.000 0.432 32 E N 0.332 120.533 120.200 0.002 0.000 2.106 32 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 32 E C 1.713 178.321 176.600 0.014 0.000 0.984 32 E CA 1.502 57.907 56.400 0.009 0.000 0.806 32 E CB -0.102 29.603 29.700 0.007 0.000 0.750 32 E HN 0.361 nan 8.360 nan 0.000 0.458 33 D N 0.010 120.415 120.400 0.008 0.000 2.117 33 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 33 D C 2.056 178.367 176.300 0.017 0.000 0.987 33 D CA 1.152 55.159 54.000 0.011 0.000 0.829 33 D CB -0.179 40.623 40.800 0.003 0.000 0.961 33 D HN 0.336 nan 8.370 nan 0.000 0.460 34 I N 0.606 121.179 120.570 0.005 0.000 2.315 34 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 34 I C 2.637 178.779 176.117 0.041 0.000 1.117 34 I CA 0.693 61.996 61.300 0.005 0.000 1.404 34 I CB -0.157 37.825 38.000 -0.031 0.000 1.071 34 I HN -0.066 nan 8.210 nan 0.000 0.419 35 R N 1.304 121.827 120.500 0.039 0.000 2.075 35 R HA -0.204 4.136 4.340 -0.000 0.000 0.230 35 R C 2.561 178.929 176.300 0.113 0.000 1.140 35 R CA 1.733 57.877 56.100 0.073 0.000 0.928 35 R CB -0.333 29.998 30.300 0.051 0.000 0.834 35 R HN 0.168 nan 8.270 nan 0.000 0.429 36 R N 0.313 120.859 120.500 0.077 0.000 2.117 36 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 36 R C 2.355 178.707 176.300 0.087 0.000 1.143 36 R CA 1.572 57.716 56.100 0.073 0.000 0.968 36 R CB -0.349 29.978 30.300 0.045 0.000 0.863 36 R HN 0.242 nan 8.270 nan 0.000 0.444 37 L N -0.043 121.231 121.223 0.085 0.000 1.994 37 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 37 L C 2.219 179.170 176.870 0.136 0.000 1.071 37 L CA 2.278 57.172 54.840 0.091 0.000 0.745 37 L CB -0.794 41.303 42.059 0.063 0.000 0.892 37 L HN 0.272 nan 8.230 nan 0.000 0.431 38 H N -1.111 117.995 119.070 0.059 0.000 2.428 38 H HA 0.023 4.579 4.556 -0.000 0.000 0.296 38 H C 2.025 177.470 175.328 0.195 0.000 1.062 38 H CA 1.337 57.438 56.048 0.089 0.000 1.350 38 H CB 0.096 29.867 29.762 0.015 0.000 1.403 38 H HN 0.384 nan 8.280 nan 0.000 0.533 39 A N 0.718 123.654 122.820 0.193 0.000 1.902 39 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 39 A C 2.223 179.864 177.584 0.094 0.000 1.181 39 A CA 1.754 53.892 52.037 0.169 0.000 0.623 39 A CB -0.427 18.666 19.000 0.156 0.000 0.818 39 A HN 0.650 nan 8.150 nan 0.000 0.443 40 E N -1.369 118.877 120.200 0.078 0.000 2.031 40 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 40 E C 1.796 178.402 176.600 0.009 0.000 0.994 40 E CA 1.257 57.679 56.400 0.036 0.000 0.800 40 E CB -0.310 29.413 29.700 0.039 0.000 0.752 40 E HN 0.675 nan 8.360 nan 0.000 0.447 41 F N 1.251 121.123 119.950 -0.129 0.000 2.154 41 F HA -0.285 4.242 4.527 -0.000 0.000 0.301 41 F C 2.116 177.730 175.800 -0.311 0.000 1.087 41 F CA 1.494 59.369 58.000 -0.208 0.000 1.274 41 F CB -0.009 38.881 39.000 -0.183 0.000 1.009 41 F HN -0.021 nan 8.300 nan 0.000 0.485 42 A N -0.001 122.841 122.820 0.037 0.000 1.843 42 A HA 0.081 4.401 4.320 -0.000 0.000 0.213 42 A C 2.349 179.880 177.584 -0.089 0.000 1.202 42 A CA 1.149 53.210 52.037 0.041 0.000 0.607 42 A CB -1.550 17.626 19.000 0.293 0.000 0.847 42 A HN 0.408 nan 8.150 nan 0.000 0.445 43 A N -0.318 122.482 122.820 -0.033 0.000 1.986 43 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 43 A C 1.902 179.416 177.584 -0.116 0.000 1.171 43 A CA 2.344 54.353 52.037 -0.047 0.000 0.640 43 A CB -0.495 18.498 19.000 -0.012 0.000 0.811 43 A HN 0.490 nan 8.150 nan 0.000 0.451 44 E N -0.179 119.909 120.200 -0.185 0.000 2.268 44 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 44 E C 1.733 178.147 176.600 -0.310 0.000 0.995 44 E CA 0.968 57.226 56.400 -0.237 0.000 0.836 44 E CB -0.102 29.426 29.700 -0.286 0.000 0.763 44 E HN 0.644 nan 8.360 nan 0.000 0.491 45 R N -0.051 120.195 120.500 -0.423 0.000 2.472 45 R HA 0.127 4.467 4.340 -0.000 0.000 0.279 45 R C -0.471 175.683 176.300 -0.243 0.000 0.953 45 R CA 0.336 56.140 56.100 -0.493 0.000 1.088 45 R CB 0.532 30.184 30.300 -1.081 0.000 1.197 45 R HN -0.042 nan 8.270 nan 0.000 0.536 46 D N -0.557 119.771 120.400 -0.120 0.000 2.699 46 D HA -0.194 4.446 4.640 -0.000 0.000 0.239 46 D C -0.248 176.170 176.300 0.197 0.000 1.136 46 D CA 0.641 54.648 54.000 0.012 0.000 0.668 46 D CB -0.815 39.995 40.800 0.017 0.000 1.060 46 D HN 0.377 nan 8.370 nan 0.000 0.429 47 W N 0.110 121.380 121.300 -0.050 0.000 3.114 47 W HA 0.103 4.763 4.660 -0.000 0.000 0.279 47 W C 1.872 178.187 176.519 -0.340 0.000 1.277 47 W CA 0.101 57.437 57.345 -0.015 0.000 1.630 47 W CB -0.117 29.341 29.460 -0.003 0.000 1.087 47 W HN 0.115 nan 8.180 nan 0.000 0.637 48 E N 0.631 120.761 120.200 -0.116 0.000 2.147 48 E HA -0.329 4.021 4.350 -0.000 0.000 0.199 48 E C 1.984 178.524 176.600 -0.099 0.000 1.005 48 E CA 2.414 58.733 56.400 -0.134 0.000 0.810 48 E CB -0.859 28.831 29.700 -0.016 0.000 0.736 48 E HN 0.508 nan 8.360 nan 0.000 0.460 49 Q N -0.080 119.607 119.800 -0.189 0.000 2.197 49 Q HA -0.182 4.158 4.340 -0.000 0.000 0.207 49 Q C 1.651 177.471 176.000 -0.299 0.000 0.984 49 Q CA 1.661 57.286 55.803 -0.296 0.000 0.869 49 Q CB -0.568 27.884 28.738 -0.477 0.000 0.906 49 Q HN 0.396 nan 8.270 nan 0.000 0.426 50 F N 0.490 120.449 119.950 0.013 0.000 2.615 50 F HA 0.103 4.630 4.527 -0.000 0.000 0.297 50 F C 0.971 176.908 175.800 0.228 0.000 1.124 50 F CA 0.121 58.162 58.000 0.068 0.000 1.451 50 F CB 0.063 39.068 39.000 0.008 0.000 1.103 50 F HN 0.156 nan 8.300 nan 0.000 0.569 51 H N 0.979 120.187 119.070 0.230 0.000 3.001 51 H HA 0.089 4.645 4.556 -0.000 0.000 0.248 51 H C 0.156 175.557 175.328 0.122 0.000 1.663 51 H CA -0.710 55.457 56.048 0.199 0.000 1.258 51 H CB -0.188 29.721 29.762 0.246 0.000 1.547 51 H HN 0.083 nan 8.280 nan 0.000 0.557 52 Q N 0.510 120.428 119.800 0.197 0.000 2.227 52 Q HA 0.096 4.436 4.340 -0.000 0.000 0.245 52 Q C -1.599 174.443 176.000 0.071 0.000 0.926 52 Q CA -2.307 53.558 55.803 0.104 0.000 0.895 52 Q CB 1.382 30.160 28.738 0.067 0.000 1.230 52 Q HN 0.243 nan 8.270 nan 0.000 0.450 53 P HA -0.186 nan 4.420 nan 0.000 0.214 53 P C 0.927 178.225 177.300 -0.004 0.000 1.169 53 P CA 1.664 64.773 63.100 0.016 0.000 0.908 53 P CB 0.233 31.937 31.700 0.006 0.000 0.791 54 R N -1.236 119.261 120.500 -0.005 0.000 2.115 54 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 54 R C 1.944 178.224 176.300 -0.034 0.000 1.111 54 R CA 1.211 57.300 56.100 -0.019 0.000 0.976 54 R CB -0.990 29.302 30.300 -0.013 0.000 0.870 54 R HN 0.255 nan 8.270 nan 0.000 0.445 55 N N 1.004 119.696 118.700 -0.013 0.000 2.080 55 N HA -0.094 4.646 4.740 -0.000 0.000 0.189 55 N C 1.895 177.343 175.510 -0.103 0.000 1.036 55 N CA 1.090 54.126 53.050 -0.025 0.000 0.846 55 N CB -0.325 38.196 38.487 0.056 0.000 1.015 55 N HN 0.119 nan 8.380 nan 0.000 0.423 56 L N -0.044 121.130 121.223 -0.081 0.000 2.141 56 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 56 L C 2.105 178.848 176.870 -0.211 0.000 1.094 56 L CA 0.425 55.164 54.840 -0.170 0.000 0.763 56 L CB -0.390 41.633 42.059 -0.059 0.000 0.908 56 L HN 0.177 nan 8.230 nan 0.000 0.437 57 L N 0.018 121.168 121.223 -0.121 0.000 2.017 57 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 57 L C 2.285 179.070 176.870 -0.141 0.000 1.073 57 L CA 1.799 56.576 54.840 -0.105 0.000 0.745 57 L CB -0.469 41.553 42.059 -0.062 0.000 0.894 57 L HN 0.099 nan 8.230 nan 0.000 0.432 58 L N -0.678 120.461 121.223 -0.141 0.000 2.141 58 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 58 L C 2.615 179.353 176.870 -0.221 0.000 1.094 58 L CA 0.976 55.730 54.840 -0.142 0.000 0.763 58 L CB -0.809 41.187 42.059 -0.106 0.000 0.908 58 L HN 0.399 nan 8.230 nan 0.000 0.437 59 A N 0.092 122.688 122.820 -0.373 0.000 1.873 59 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 59 A C 2.194 179.437 177.584 -0.568 0.000 1.186 59 A CA 1.580 53.232 52.037 -0.643 0.000 0.616 59 A CB -0.658 17.570 19.000 -1.288 0.000 0.823 59 A HN 0.320 nan 8.150 nan 0.000 0.442 60 L N 0.131 121.081 121.223 -0.455 0.000 2.012 60 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 60 L C 2.324 179.141 176.870 -0.087 0.000 1.073 60 L CA 2.111 56.859 54.840 -0.154 0.000 0.748 60 L CB -0.638 41.372 42.059 -0.082 0.000 0.891 60 L HN 0.140 nan 8.230 nan 0.000 0.431 61 V N 0.373 120.224 119.914 -0.105 0.000 2.392 61 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 61 V C 2.635 178.694 176.094 -0.058 0.000 1.059 61 V CA 1.799 64.058 62.300 -0.068 0.000 1.051 61 V CB -1.663 30.120 31.823 -0.068 0.000 0.658 61 V HN 0.675 nan 8.190 nan 0.000 0.455 62 G N -0.455 108.295 108.800 -0.083 0.000 2.418 62 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 62 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 62 G C 1.468 176.361 174.900 -0.012 0.000 1.158 62 G CA 0.638 45.706 45.100 -0.054 0.000 0.771 62 G HN 0.486 nan 8.290 nan 0.000 0.545 63 E N 0.365 120.573 120.200 0.013 0.000 2.152 63 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 63 E C 2.815 179.440 176.600 0.040 0.000 0.983 63 E CA 0.324 56.761 56.400 0.062 0.000 0.818 63 E CB -0.543 29.244 29.700 0.146 0.000 0.758 63 E HN 0.300 nan 8.360 nan 0.000 0.467 64 V N 0.939 120.864 119.914 0.018 0.000 2.490 64 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 64 V C 2.285 178.384 176.094 0.008 0.000 1.061 64 V CA 1.932 64.237 62.300 0.009 0.000 1.064 64 V CB -0.872 30.944 31.823 -0.011 0.000 0.670 64 V HN 0.325 nan 8.190 nan 0.000 0.461 65 G N -0.662 108.137 108.800 -0.001 0.000 2.402 65 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 65 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 65 G C 1.462 176.368 174.900 0.010 0.000 1.162 65 G CA 0.484 45.580 45.100 -0.005 0.000 0.777 65 G HN 0.470 nan 8.290 nan 0.000 0.539 66 E N 0.148 120.362 120.200 0.023 0.000 2.085 66 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 66 E C 2.481 179.119 176.600 0.062 0.000 0.994 66 E CA 0.736 57.157 56.400 0.035 0.000 0.801 66 E CB -0.409 29.315 29.700 0.041 0.000 0.743 66 E HN 0.404 nan 8.360 nan 0.000 0.453 67 L N 0.946 122.219 121.223 0.084 0.000 2.046 67 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 67 L C 2.232 179.239 176.870 0.228 0.000 1.077 67 L CA 2.050 56.984 54.840 0.158 0.000 0.747 67 L CB -0.647 41.489 42.059 0.128 0.000 0.896 67 L HN 0.033 nan 8.230 nan 0.000 0.432 68 A N -0.985 121.906 122.820 0.118 0.000 1.972 68 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 68 A C 2.192 179.817 177.584 0.069 0.000 1.169 68 A CA 1.714 53.808 52.037 0.096 0.000 0.635 68 A CB -0.653 18.344 19.000 -0.005 0.000 0.810 68 A HN 0.612 nan 8.150 nan 0.000 0.446 69 E N -0.250 119.959 120.200 0.014 0.000 2.160 69 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 69 E C 1.738 178.293 176.600 -0.076 0.000 0.991 69 E CA 1.148 57.508 56.400 -0.067 0.000 0.810 69 E CB -0.270 29.409 29.700 -0.035 0.000 0.742 69 E HN 0.704 nan 8.360 nan 0.000 0.466 70 L N -0.803 120.428 121.223 0.013 0.000 2.291 70 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 70 L C 1.611 178.338 176.870 -0.239 0.000 1.120 70 L CA 0.677 55.449 54.840 -0.114 0.000 0.799 70 L CB -0.113 41.937 42.059 -0.014 0.000 0.925 70 L HN 0.087 nan 8.230 nan 0.000 0.446 71 F N -0.096 119.866 119.950 0.021 0.000 2.731 71 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 71 F C 2.537 178.278 175.800 -0.098 0.000 1.106 71 F CA -0.068 57.968 58.000 0.060 0.000 1.329 71 F CB -0.074 38.988 39.000 0.104 0.000 1.100 71 F HN 0.082 nan 8.300 nan 0.000 0.592 72 Q N 0.200 119.921 119.800 -0.132 0.000 2.096 72 Q HA -0.261 4.079 4.340 -0.000 0.000 0.208 72 Q C 1.008 176.711 176.000 -0.494 0.000 0.993 72 Q CA 2.467 57.974 55.803 -0.494 0.000 0.862 72 Q CB -1.052 27.122 28.738 -0.941 0.000 0.915 72 Q HN 0.616 nan 8.270 nan 0.000 0.416 73 W N 0.982 122.287 121.300 0.008 0.000 3.239 73 W HA 0.340 5.000 4.660 -0.000 0.000 0.348 73 W C -0.008 176.499 176.519 -0.021 0.000 1.183 73 W CA -1.121 56.216 57.345 -0.014 0.000 1.819 73 W CB 0.772 30.203 29.460 -0.047 0.000 1.091 73 W HN -0.188 nan 8.180 nan 0.000 0.629 74 K N 1.913 122.394 120.400 0.134 0.000 2.276 74 K HA 0.172 4.492 4.320 -0.000 0.000 0.285 74 K C 0.515 177.216 176.600 0.168 0.000 1.062 74 K CA -0.023 56.333 56.287 0.116 0.000 0.918 74 K CB 1.210 33.788 32.500 0.130 0.000 1.055 74 K HN -0.029 nan 8.250 nan 0.000 0.477 75 S N 1.438 117.223 115.700 0.141 0.000 2.603 75 S HA 0.133 4.603 4.470 -0.000 0.000 0.268 75 S C 0.664 175.346 174.600 0.137 0.000 1.317 75 S CA -0.489 57.788 58.200 0.128 0.000 1.012 75 S CB 0.941 64.199 63.200 0.096 0.000 0.926 75 S HN 0.456 nan 8.310 nan 0.000 0.539 76 D N 1.294 121.759 120.400 0.110 0.000 2.178 76 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 76 D C 1.941 178.291 176.300 0.083 0.000 0.974 76 D CA 1.897 55.955 54.000 0.096 0.000 0.841 76 D CB -0.494 40.347 40.800 0.068 0.000 0.953 76 D HN 0.864 nan 8.370 nan 0.000 0.478 77 T N -1.585 113.013 114.554 0.073 0.000 3.067 77 T HA 0.020 4.370 4.350 -0.000 0.000 0.261 77 T C 0.999 175.740 174.700 0.068 0.000 1.110 77 T CA -0.026 62.111 62.100 0.060 0.000 1.113 77 T CB 0.261 69.158 68.868 0.047 0.000 0.917 77 T HN 0.033 nan 8.240 nan 0.000 0.499 78 E N 2.032 122.286 120.200 0.089 0.000 2.478 78 E HA 0.054 4.404 4.350 -0.000 0.000 0.262 78 E C -1.230 175.433 176.600 0.106 0.000 1.243 78 E CA -1.119 55.341 56.400 0.101 0.000 1.039 78 E CB 0.183 29.962 29.700 0.132 0.000 0.983 78 E HN 0.140 nan 8.360 nan 0.000 0.479 79 P HA -0.090 nan 4.420 nan 0.000 0.210 79 P C -0.262 177.092 177.300 0.090 0.000 1.185 79 P CA 1.390 64.548 63.100 0.097 0.000 0.924 79 P CB 0.071 31.838 31.700 0.113 0.000 0.786 80 G N -3.868 105.012 108.800 0.133 0.000 2.337 80 G HA2 0.087 4.047 3.960 -0.000 0.000 0.310 80 G HA3 0.087 4.047 3.960 -0.000 0.000 0.310 80 G C -2.795 171.993 174.900 -0.187 0.000 1.534 80 G CA -0.564 44.553 45.100 0.028 0.000 0.982 80 G HN -0.243 nan 8.290 nan 0.000 0.672 81 P HA -0.133 nan 4.420 nan 0.000 0.217 81 P C 1.738 178.545 177.300 -0.822 0.000 1.148 81 P CA 1.472 63.575 63.100 -1.662 0.000 0.828 81 P CB 0.230 31.178 31.700 -1.254 0.000 0.783 82 Q N -0.447 119.106 119.800 -0.411 0.000 2.152 82 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 82 Q C 1.549 177.486 176.000 -0.104 0.000 0.985 82 Q CA 1.789 57.456 55.803 -0.226 0.000 0.863 82 Q CB -0.446 28.197 28.738 -0.158 0.000 0.904 82 Q HN 0.160 nan 8.270 nan 0.000 0.422 83 A N -0.875 121.923 122.820 -0.037 0.000 2.345 83 A HA 0.072 4.392 4.320 -0.000 0.000 0.225 83 A C -0.603 177.105 177.584 0.206 0.000 1.243 83 A CA -0.583 51.499 52.037 0.075 0.000 0.875 83 A CB -0.063 18.986 19.000 0.081 0.000 0.929 83 A HN 0.306 nan 8.150 nan 0.000 0.502 84 W N 0.979 122.255 121.300 -0.040 0.000 2.170 84 W HA 0.356 5.016 4.660 -0.000 0.000 0.342 84 W C -2.264 174.232 176.519 -0.038 0.000 1.294 84 W CA -2.037 55.278 57.345 -0.051 0.000 1.246 84 W CB -0.556 28.853 29.460 -0.086 0.000 1.156 84 W HN 0.082 nan 8.180 nan 0.000 0.572 85 P HA -0.033 nan 4.420 nan 0.000 0.270 85 P C -1.768 175.591 177.300 0.098 0.000 1.221 85 P CA -0.299 62.849 63.100 0.080 0.000 0.788 85 P CB 0.126 31.834 31.700 0.013 0.000 0.904 86 P HA -0.143 nan 4.420 nan 0.000 0.216 86 P C 1.109 178.443 177.300 0.057 0.000 1.153 86 P CA 1.841 64.978 63.100 0.060 0.000 0.848 86 P CB -0.045 31.680 31.700 0.041 0.000 0.787 87 K N -0.152 120.271 120.400 0.038 0.000 2.097 87 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 87 K C 2.018 178.642 176.600 0.039 0.000 1.049 87 K CA 1.337 57.641 56.287 0.028 0.000 0.933 87 K CB -0.303 32.201 32.500 0.007 0.000 0.717 87 K HN 0.290 nan 8.250 nan 0.000 0.442 88 E N 0.305 120.532 120.200 0.046 0.000 2.152 88 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 88 E C 2.086 178.825 176.600 0.233 0.000 0.983 88 E CA 0.584 57.028 56.400 0.073 0.000 0.818 88 E CB 0.038 29.704 29.700 -0.056 0.000 0.758 88 E HN 0.183 nan 8.360 nan 0.000 0.467 89 R N 0.968 121.598 120.500 0.217 0.000 2.092 89 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 89 R C 2.147 178.504 176.300 0.096 0.000 1.119 89 R CA 1.255 57.453 56.100 0.162 0.000 0.970 89 R CB -0.111 30.254 30.300 0.108 0.000 0.864 89 R HN 0.120 nan 8.270 nan 0.000 0.440 90 A N 0.512 123.380 122.820 0.080 0.000 1.897 90 A HA -0.000 4.320 4.320 -0.000 0.000 0.215 90 A C 2.346 179.964 177.584 0.057 0.000 1.181 90 A CA 1.380 53.450 52.037 0.056 0.000 0.620 90 A CB -0.802 18.224 19.000 0.044 0.000 0.821 90 A HN 0.501 nan 8.150 nan 0.000 0.443 91 A N -0.321 122.539 122.820 0.067 0.000 1.877 91 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 91 A C 2.133 179.768 177.584 0.084 0.000 1.186 91 A CA 1.750 53.825 52.037 0.063 0.000 0.620 91 A CB -0.688 18.343 19.000 0.053 0.000 0.822 91 A HN 0.698 nan 8.150 nan 0.000 0.443 92 L N -0.123 121.173 121.223 0.122 0.000 2.042 92 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 92 L C 2.478 179.390 176.870 0.071 0.000 1.076 92 L CA 2.458 57.372 54.840 0.124 0.000 0.749 92 L CB -0.767 41.353 42.059 0.102 0.000 0.893 92 L HN 0.524 nan 8.230 nan 0.000 0.432 93 Q N -0.595 119.233 119.800 0.048 0.000 2.061 93 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 93 Q C 2.129 178.141 176.000 0.020 0.000 0.984 93 Q CA 2.312 58.132 55.803 0.028 0.000 0.846 93 Q CB -0.182 28.572 28.738 0.026 0.000 0.902 93 Q HN 0.650 nan 8.270 nan 0.000 0.421 94 E N 0.099 120.314 120.200 0.026 0.000 2.051 94 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 94 E C 2.033 178.642 176.600 0.015 0.000 0.991 94 E CA 0.988 57.397 56.400 0.014 0.000 0.799 94 E CB 0.074 29.786 29.700 0.020 0.000 0.748 94 E HN 0.253 nan 8.360 nan 0.000 0.449 95 E N 0.806 121.031 120.200 0.041 0.000 2.072 95 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 95 E C 2.300 178.926 176.600 0.043 0.000 0.985 95 E CA 0.653 57.083 56.400 0.051 0.000 0.801 95 E CB -0.301 29.448 29.700 0.083 0.000 0.750 95 E HN 0.291 nan 8.360 nan 0.000 0.452 96 L N 1.387 122.638 121.223 0.046 0.000 2.012 96 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 96 L C 2.556 179.419 176.870 -0.011 0.000 1.073 96 L CA 1.782 56.638 54.840 0.028 0.000 0.748 96 L CB -0.546 41.531 42.059 0.030 0.000 0.891 96 L HN 0.160 nan 8.230 nan 0.000 0.431 97 S N -1.812 113.871 115.700 -0.029 0.000 2.453 97 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 97 S C 1.514 176.063 174.600 -0.085 0.000 1.005 97 S CA 0.800 58.960 58.200 -0.065 0.000 0.949 97 S CB -0.271 62.887 63.200 -0.070 0.000 0.774 97 S HN 0.339 nan 8.310 nan 0.000 0.510 98 D N 1.861 122.224 120.400 -0.061 0.000 2.097 98 D HA -0.017 4.623 4.640 -0.000 0.000 0.197 98 D C 2.100 178.371 176.300 -0.049 0.000 0.984 98 D CA 0.940 54.889 54.000 -0.085 0.000 0.826 98 D CB -0.508 40.284 40.800 -0.013 0.000 0.973 98 D HN 0.288 nan 8.370 nan 0.000 0.460 99 V N 1.131 121.052 119.914 0.012 0.000 2.343 99 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 99 V C 2.467 178.562 176.094 0.002 0.000 1.051 99 V CA 1.120 63.446 62.300 0.044 0.000 1.036 99 V CB -0.409 31.431 31.823 0.029 0.000 0.654 99 V HN 0.152 nan 8.190 nan 0.000 0.451 100 L N -0.181 121.016 121.223 -0.044 0.000 2.056 100 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 100 L C 2.252 179.055 176.870 -0.112 0.000 1.078 100 L CA 1.925 56.724 54.840 -0.067 0.000 0.749 100 L CB -0.576 41.433 42.059 -0.082 0.000 0.901 100 L HN 0.135 nan 8.230 nan 0.000 0.433 101 I N -0.794 119.665 120.570 -0.185 0.000 2.163 101 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 101 I C 2.573 178.463 176.117 -0.378 0.000 1.085 101 I CA 1.798 62.906 61.300 -0.321 0.000 1.347 101 I CB -1.566 36.174 38.000 -0.433 0.000 1.044 101 I HN 0.335 nan 8.210 nan 0.000 0.408 102 Y N 0.138 120.299 120.300 -0.232 0.000 2.293 102 Y HA -0.236 4.314 4.550 -0.000 0.000 0.291 102 Y C 2.513 178.312 175.900 -0.168 0.000 1.137 102 Y CA 0.466 58.431 58.100 -0.225 0.000 1.202 102 Y CB -0.159 38.211 38.460 -0.150 0.000 0.990 102 Y HN 0.104 nan 8.280 nan 0.000 0.537 103 L N -0.669 120.572 121.223 0.029 0.000 2.083 103 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 103 L C 2.029 178.886 176.870 -0.022 0.000 1.083 103 L CA 1.367 56.208 54.840 0.002 0.000 0.752 103 L CB -0.677 41.379 42.059 -0.005 0.000 0.899 103 L HN -0.003 nan 8.230 nan 0.000 0.433 104 V N -0.129 119.749 119.914 -0.060 0.000 2.358 104 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 104 V C 2.775 178.839 176.094 -0.051 0.000 1.047 104 V CA 1.471 63.737 62.300 -0.056 0.000 1.035 104 V CB -1.168 30.606 31.823 -0.081 0.000 0.658 104 V HN 0.587 nan 8.190 nan 0.000 0.452 105 A N -0.078 122.667 122.820 -0.125 0.000 1.902 105 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 105 A C 2.162 179.748 177.584 0.003 0.000 1.181 105 A CA 2.148 54.134 52.037 -0.086 0.000 0.623 105 A CB -0.597 18.257 19.000 -0.244 0.000 0.818 105 A HN 0.449 nan 8.150 nan 0.000 0.443 106 L N -0.238 120.986 121.223 0.001 0.000 2.017 106 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 106 L C 2.648 179.537 176.870 0.032 0.000 1.073 106 L CA 2.290 57.139 54.840 0.016 0.000 0.745 106 L CB -0.896 41.164 42.059 0.001 0.000 0.894 106 L HN 0.333 nan 8.230 nan 0.000 0.432 107 A N -0.495 122.342 122.820 0.027 0.000 1.902 107 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 107 A C 2.451 180.079 177.584 0.073 0.000 1.181 107 A CA 1.797 53.858 52.037 0.040 0.000 0.623 107 A CB -1.177 17.839 19.000 0.026 0.000 0.818 107 A HN 0.586 nan 8.150 nan 0.000 0.443 108 A N -0.125 122.741 122.820 0.077 0.000 1.902 108 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 108 A C 2.174 179.877 177.584 0.197 0.000 1.181 108 A CA 2.113 54.220 52.037 0.117 0.000 0.623 108 A CB -0.441 18.623 19.000 0.106 0.000 0.818 108 A HN 0.463 nan 8.150 nan 0.000 0.443 109 R N -0.249 120.344 120.500 0.154 0.000 2.152 109 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 109 R C 1.385 177.740 176.300 0.091 0.000 1.117 109 R CA 2.058 58.247 56.100 0.148 0.000 0.981 109 R CB -1.218 29.149 30.300 0.112 0.000 0.870 109 R HN 0.491 nan 8.270 nan 0.000 0.451 110 C N -0.200 119.152 119.300 0.087 0.000 2.673 110 C HA 0.266 4.726 4.460 -0.000 0.000 0.274 110 C C -0.044 175.018 174.990 0.120 0.000 1.276 110 C CA -0.060 58.983 59.018 0.042 0.000 1.701 110 C CB -1.841 25.920 27.740 0.036 0.000 1.836 110 C HN 0.706 nan 8.230 nan 0.000 0.596 111 H N -1.231 117.857 119.070 0.030 0.000 2.713 111 H HA -0.146 4.410 4.556 -0.000 0.000 0.311 111 H C -0.228 175.113 175.328 0.021 0.000 1.175 111 H CA -0.024 56.040 56.048 0.027 0.000 1.143 111 H CB -1.237 28.540 29.762 0.025 0.000 1.434 111 H HN 0.301 nan 8.280 nan 0.000 0.418 112 V N 1.518 121.506 119.914 0.123 0.000 2.394 112 V HA 0.040 4.160 4.120 -0.000 0.000 0.282 112 V C 0.565 176.686 176.094 0.045 0.000 1.031 112 V CA -0.415 61.926 62.300 0.069 0.000 0.881 112 V CB 1.746 33.600 31.823 0.051 0.000 0.982 112 V HN 0.281 nan 8.190 nan 0.000 0.451 113 D N 4.382 124.800 120.400 0.030 0.000 2.470 113 D HA 0.068 4.707 4.640 -0.000 0.000 0.226 113 D C 0.900 177.210 176.300 0.016 0.000 1.196 113 D CA -0.276 53.734 54.000 0.017 0.000 0.979 113 D CB 0.761 41.567 40.800 0.010 0.000 1.059 113 D HN 0.351 nan 8.370 nan 0.000 0.515 114 L N 5.921 127.154 121.223 0.017 0.000 1.997 114 L HA -0.087 4.253 4.340 -0.000 0.000 0.216 114 L C -0.884 175.993 176.870 0.013 0.000 1.074 114 L CA 2.080 56.928 54.840 0.014 0.000 0.763 114 L CB -1.218 40.848 42.059 0.011 0.000 0.890 114 L HN 0.364 nan 8.230 nan 0.000 0.434 115 P HA -0.187 nan 4.420 nan 0.000 0.215 115 P C 1.536 178.843 177.300 0.012 0.000 1.157 115 P CA 1.333 64.441 63.100 0.013 0.000 0.874 115 P CB -0.097 31.610 31.700 0.011 0.000 0.790 116 Q N -0.850 118.956 119.800 0.011 0.000 2.119 116 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 116 Q C 2.205 178.212 176.000 0.011 0.000 0.972 116 Q CA 1.730 57.539 55.803 0.010 0.000 0.847 116 Q CB -1.101 27.642 28.738 0.009 0.000 0.903 116 Q HN 0.187 nan 8.270 nan 0.000 0.433 117 A N 0.640 123.467 122.820 0.012 0.000 2.019 117 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 117 A C 2.235 179.826 177.584 0.011 0.000 1.164 117 A CA 1.553 53.596 52.037 0.012 0.000 0.644 117 A CB -0.567 18.441 19.000 0.013 0.000 0.805 117 A HN 0.297 nan 8.150 nan 0.000 0.449 118 V N -1.009 118.912 119.914 0.012 0.000 2.488 118 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 118 V C 2.241 178.341 176.094 0.011 0.000 1.046 118 V CA 1.470 63.778 62.300 0.013 0.000 1.053 118 V CB -1.150 30.683 31.823 0.017 0.000 0.679 118 V HN 0.514 nan 8.190 nan 0.000 0.458 119 I N 0.745 121.322 120.570 0.011 0.000 2.439 119 I HA -0.031 4.139 4.170 -0.000 0.000 0.251 119 I C 2.593 178.714 176.117 0.007 0.000 1.139 119 I CA 1.933 63.238 61.300 0.009 0.000 1.438 119 I CB -1.411 36.594 38.000 0.008 0.000 1.085 119 I HN 0.247 nan 8.210 nan 0.000 0.427 120 S N 0.577 116.282 115.700 0.007 0.000 2.368 120 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 120 S C 1.395 175.999 174.600 0.005 0.000 1.030 120 S CA 0.740 58.943 58.200 0.006 0.000 0.999 120 S CB -0.297 62.908 63.200 0.007 0.000 0.844 120 S HN 0.497 nan 8.310 nan 0.000 0.459 121 K N 0.000 120.403 120.400 0.006 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.290 56.287 0.004 0.000 0.838 121 K CB 0.000 32.503 32.500 0.005 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543