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 1pnx_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.297 176.300 -0.005 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 N N 1.135 119.831 118.700 -0.006 0.000 2.438 9 N HA -0.170 4.570 4.740 0.000 0.000 0.295 9 N C -1.344 174.165 175.510 -0.002 0.000 1.416 9 N CA 0.461 53.508 53.050 -0.005 0.000 0.646 9 N CB -0.120 38.365 38.487 -0.005 0.000 0.955 9 N HN 0.367 nan 8.380 nan 0.000 0.502 10 L N 2.404 123.627 121.223 -0.001 0.000 2.504 10 L HA 0.196 4.536 4.340 0.000 0.000 0.249 10 L C 1.277 178.150 176.870 0.005 0.000 1.120 10 L CA 0.098 54.939 54.840 0.003 0.000 0.997 10 L CB 0.065 42.127 42.059 0.004 0.000 1.349 10 L HN 0.448 nan 8.230 nan 0.000 0.439 11 S N 2.610 118.313 115.700 0.004 0.000 2.468 11 S HA -0.256 4.214 4.470 0.000 0.000 0.259 11 S C 1.599 176.206 174.600 0.011 0.000 1.038 11 S CA 1.602 59.805 58.200 0.006 0.000 1.001 11 S CB -0.168 63.035 63.200 0.005 0.000 0.773 11 S HN 0.772 nan 8.310 nan 0.000 0.500 12 A N 0.023 122.851 122.820 0.013 0.000 2.281 12 A HA 0.337 4.657 4.320 0.000 0.000 0.231 12 A C 1.373 178.975 177.584 0.030 0.000 1.317 12 A CA 0.046 52.095 52.037 0.019 0.000 0.959 12 A CB -0.438 18.572 19.000 0.017 0.000 0.900 12 A HN 0.391 nan 8.150 nan 0.000 0.497 13 L N -0.498 120.741 121.223 0.028 0.000 2.156 13 L HA -0.071 4.269 4.340 0.000 0.000 0.208 13 L C 2.309 179.218 176.870 0.065 0.000 1.095 13 L CA 1.641 56.504 54.840 0.039 0.000 0.770 13 L CB -0.441 41.624 42.059 0.009 0.000 0.914 13 L HN 0.522 nan 8.230 nan 0.000 0.439 14 K N -0.075 120.350 120.400 0.043 0.000 2.163 14 K HA -0.294 4.026 4.320 0.000 0.000 0.210 14 K C 2.353 178.983 176.600 0.050 0.000 1.048 14 K CA 1.473 57.784 56.287 0.041 0.000 0.928 14 K CB 0.001 32.515 32.500 0.024 0.000 0.716 14 K HN 0.131 nan 8.250 nan 0.000 0.459 15 R N 0.039 120.569 120.500 0.050 0.000 2.083 15 R HA -0.164 4.176 4.340 0.000 0.000 0.237 15 R C 2.387 178.715 176.300 0.047 0.000 1.137 15 R CA 1.668 57.791 56.100 0.039 0.000 0.951 15 R CB -1.211 29.110 30.300 0.035 0.000 0.851 15 R HN 0.541 nan 8.270 nan 0.000 0.434 16 H N 0.900 119.969 119.070 -0.001 0.000 2.321 16 H HA -0.059 4.497 4.556 0.000 0.000 0.300 16 H C 2.068 177.395 175.328 -0.002 0.000 1.087 16 H CA 1.800 57.848 56.048 -0.001 0.000 1.319 16 H CB 0.002 29.763 29.762 -0.001 0.000 1.379 16 H HN 0.070 nan 8.280 nan 0.000 0.501 17 R N 0.243 120.874 120.500 0.218 0.000 2.119 17 R HA -0.198 4.142 4.340 0.000 0.000 0.246 17 R C 2.475 178.809 176.300 0.057 0.000 1.146 17 R CA 2.365 58.548 56.100 0.138 0.000 0.962 17 R CB 0.046 30.394 30.300 0.080 0.000 0.863 17 R HN 0.579 nan 8.270 nan 0.000 0.442 18 Q N -0.931 118.883 119.800 0.023 0.000 2.212 18 Q HA -0.055 4.285 4.340 0.000 0.000 0.199 18 Q C 2.146 178.122 176.000 -0.039 0.000 0.950 18 Q CA 1.257 57.056 55.803 -0.006 0.000 0.863 18 Q CB 0.167 28.902 28.738 -0.005 0.000 0.944 18 Q HN 0.385 nan 8.270 nan 0.000 0.465 19 S N 1.462 117.113 115.700 -0.082 0.000 2.359 19 S HA -0.176 4.294 4.470 0.000 0.000 0.224 19 S C 2.004 176.530 174.600 -0.124 0.000 1.035 19 S CA 0.959 59.081 58.200 -0.131 0.000 1.018 19 S CB -0.652 62.404 63.200 -0.239 0.000 0.876 19 S HN 0.306 nan 8.310 nan 0.000 0.448 20 L N 1.174 122.319 121.223 -0.130 0.000 2.042 20 L HA -0.145 4.195 4.340 0.000 0.000 0.210 20 L C 2.864 179.713 176.870 -0.035 0.000 1.076 20 L CA 1.731 56.530 54.840 -0.070 0.000 0.749 20 L CB -0.550 41.507 42.059 -0.003 0.000 0.893 20 L HN 0.375 nan 8.230 nan 0.000 0.432 21 K N -0.040 120.345 120.400 -0.025 0.000 1.985 21 K HA -0.154 4.166 4.320 0.000 0.000 0.210 21 K C 2.213 178.798 176.600 -0.026 0.000 1.047 21 K CA 1.298 57.574 56.287 -0.018 0.000 0.932 21 K CB -0.255 32.238 32.500 -0.012 0.000 0.716 21 K HN 0.221 nan 8.250 nan 0.000 0.439 22 R N 0.827 121.306 120.500 -0.034 0.000 2.119 22 R HA -0.198 4.142 4.340 0.000 0.000 0.246 22 R C 2.516 178.792 176.300 -0.039 0.000 1.146 22 R CA 1.755 57.832 56.100 -0.038 0.000 0.962 22 R CB -0.400 29.874 30.300 -0.043 0.000 0.863 22 R HN 0.232 nan 8.270 nan 0.000 0.442 23 R N 0.854 121.327 120.500 -0.045 0.000 2.094 23 R HA -0.195 4.145 4.340 0.000 0.000 0.239 23 R C 2.208 178.491 176.300 -0.029 0.000 1.137 23 R CA 1.705 57.781 56.100 -0.041 0.000 0.943 23 R CB -0.422 29.849 30.300 -0.049 0.000 0.850 23 R HN 0.160 nan 8.270 nan 0.000 0.433 24 L N 1.192 122.401 121.223 -0.024 0.000 2.083 24 L HA -0.095 4.245 4.340 0.000 0.000 0.209 24 L C 2.428 179.287 176.870 -0.018 0.000 1.083 24 L CA 1.839 56.669 54.840 -0.017 0.000 0.752 24 L CB -0.718 41.334 42.059 -0.012 0.000 0.899 24 L HN 0.162 nan 8.230 nan 0.000 0.433 25 R N -0.485 120.002 120.500 -0.022 0.000 2.081 25 R HA -0.133 4.207 4.340 0.000 0.000 0.235 25 R C 2.141 178.425 176.300 -0.026 0.000 1.131 25 R CA 1.512 57.598 56.100 -0.023 0.000 0.960 25 R CB -0.167 30.117 30.300 -0.027 0.000 0.856 25 R HN 0.460 nan 8.270 nan 0.000 0.436 26 N N 0.699 119.380 118.700 -0.030 0.000 2.051 26 N HA -0.208 4.532 4.740 0.000 0.000 0.192 26 N C 1.449 176.946 175.510 -0.022 0.000 1.049 26 N CA 1.413 54.444 53.050 -0.031 0.000 0.845 26 N CB -0.431 38.036 38.487 -0.034 0.000 1.031 26 N HN 0.224 nan 8.380 nan 0.000 0.425 27 K N 1.055 121.443 120.400 -0.019 0.000 2.127 27 K HA -0.211 4.109 4.320 0.000 0.000 0.212 27 K C 1.786 178.379 176.600 -0.012 0.000 1.050 27 K CA 1.809 58.087 56.287 -0.014 0.000 0.929 27 K CB -0.159 32.334 32.500 -0.013 0.000 0.715 27 K HN 0.156 nan 8.250 nan 0.000 0.457 28 A N 1.074 123.886 122.820 -0.013 0.000 1.969 28 A HA -0.117 4.203 4.320 0.000 0.000 0.218 28 A C 1.903 179.480 177.584 -0.011 0.000 1.169 28 A CA 1.375 53.406 52.037 -0.011 0.000 0.635 28 A CB -0.233 18.760 19.000 -0.011 0.000 0.810 28 A HN 0.320 nan 8.150 nan 0.000 0.445 29 K N 0.006 120.398 120.400 -0.014 0.000 2.025 29 K HA -0.096 4.224 4.320 0.000 0.000 0.207 29 K C 2.031 178.625 176.600 -0.010 0.000 1.049 29 K CA 1.432 57.711 56.287 -0.014 0.000 0.933 29 K CB -0.232 32.256 32.500 -0.020 0.000 0.714 29 K HN 0.398 nan 8.250 nan 0.000 0.438 30 K N 0.975 121.369 120.400 -0.010 0.000 2.032 30 K HA -0.129 4.191 4.320 0.000 0.000 0.209 30 K C 2.387 178.985 176.600 -0.005 0.000 1.048 30 K CA 1.974 58.257 56.287 -0.006 0.000 0.927 30 K CB -0.171 32.325 32.500 -0.006 0.000 0.712 30 K HN 0.166 nan 8.250 nan 0.000 0.441 31 S N 1.074 116.771 115.700 -0.005 0.000 2.383 31 S HA -0.185 4.285 4.470 0.000 0.000 0.229 31 S C 2.247 176.845 174.600 -0.003 0.000 1.030 31 S CA 1.127 59.325 58.200 -0.004 0.000 1.002 31 S CB -0.434 62.764 63.200 -0.004 0.000 0.829 31 S HN 0.349 nan 8.310 nan 0.000 0.467 32 A N 2.219 125.037 122.820 -0.004 0.000 1.877 32 A HA 0.054 4.374 4.320 0.000 0.000 0.216 32 A C 2.207 179.789 177.584 -0.002 0.000 1.186 32 A CA 1.415 53.450 52.037 -0.003 0.000 0.620 32 A CB -0.856 18.142 19.000 -0.004 0.000 0.822 32 A HN 0.534 nan 8.150 nan 0.000 0.443 33 I N -0.302 120.266 120.570 -0.002 0.000 2.091 33 I HA -0.357 3.813 4.170 0.000 0.000 0.239 33 I C 2.540 178.657 176.117 -0.000 0.000 1.061 33 I CA 2.099 63.399 61.300 -0.001 0.000 1.317 33 I CB -0.451 37.549 38.000 -0.000 0.000 1.031 33 I HN 0.330 nan 8.210 nan 0.000 0.401 34 K N 0.246 120.646 120.400 -0.000 0.000 2.020 34 K HA -0.177 4.143 4.320 0.000 0.000 0.212 34 K C 2.087 178.687 176.600 -0.000 0.000 1.050 34 K CA 2.173 58.460 56.287 0.000 0.000 0.929 34 K CB -0.582 31.918 32.500 -0.000 0.000 0.714 34 K HN 0.314 nan 8.250 nan 0.000 0.443 35 T N 2.124 116.678 114.554 -0.001 0.000 2.635 35 T HA -0.168 4.183 4.350 0.000 0.000 0.267 35 T C 1.839 176.539 174.700 -0.000 0.000 1.040 35 T CA 1.313 63.413 62.100 -0.001 0.000 1.156 35 T CB -0.266 68.602 68.868 -0.001 0.000 0.863 35 T HN 0.126 nan 8.240 nan 0.000 0.430 36 L N 0.675 121.898 121.223 -0.000 0.000 2.056 36 L HA -0.105 4.235 4.340 0.000 0.000 0.207 36 L C 2.898 179.768 176.870 0.000 0.000 1.078 36 L CA 1.048 55.888 54.840 0.000 0.000 0.749 36 L CB -0.686 41.373 42.059 0.000 0.000 0.901 36 L HN 0.279 nan 8.230 nan 0.000 0.433 37 S N 0.211 115.911 115.700 0.001 0.000 2.359 37 S HA -0.226 4.244 4.470 0.000 0.000 0.222 37 S C 1.863 176.463 174.600 0.001 0.000 1.038 37 S CA 1.544 59.745 58.200 0.001 0.000 1.051 37 S CB -0.182 63.018 63.200 0.001 0.000 0.944 37 S HN 0.391 nan 8.310 nan 0.000 0.433 38 K N 1.356 121.756 120.400 0.001 0.000 1.978 38 K HA -0.105 4.215 4.320 0.000 0.000 0.214 38 K C 2.218 178.819 176.600 0.001 0.000 1.049 38 K CA 0.981 57.268 56.287 0.001 0.000 0.939 38 K CB -0.307 32.193 32.500 0.000 0.000 0.721 38 K HN 0.009 nan 8.250 nan 0.000 0.441 39 K N 0.879 121.279 120.400 0.000 0.000 2.108 39 K HA -0.292 4.028 4.320 0.000 0.000 0.219 39 K C 2.082 178.682 176.600 0.000 0.000 1.054 39 K CA 2.266 58.553 56.287 0.000 0.000 0.945 39 K CB -0.551 31.949 32.500 0.000 0.000 0.728 39 K HN 0.293 nan 8.250 nan 0.000 0.462 40 A N 0.178 122.998 122.820 0.001 0.000 1.841 40 A HA -0.102 4.218 4.320 0.000 0.000 0.214 40 A C 2.502 180.086 177.584 0.001 0.000 1.195 40 A CA 1.838 53.875 52.037 0.001 0.000 0.611 40 A CB -0.833 18.168 19.000 0.001 0.000 0.835 40 A HN 0.127 nan 8.150 nan 0.000 0.443 41 V N 0.303 120.218 119.914 0.001 0.000 2.317 41 V HA -0.309 3.811 4.120 0.000 0.000 0.251 41 V C 2.793 178.887 176.094 0.001 0.000 1.065 41 V CA 2.323 64.623 62.300 0.001 0.000 1.049 41 V CB -0.711 31.112 31.823 0.001 0.000 0.651 41 V HN 0.606 nan 8.190 nan 0.000 0.450 42 Q N -0.790 119.010 119.800 0.001 0.000 2.224 42 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 42 Q C 2.147 178.148 176.000 0.000 0.000 0.970 42 Q CA 1.388 57.191 55.803 0.000 0.000 0.865 42 Q CB -0.119 28.619 28.738 0.000 0.000 0.922 42 Q HN 0.601 nan 8.270 nan 0.000 0.445 43 L N -0.617 120.606 121.223 0.000 0.000 2.095 43 L HA -0.092 4.248 4.340 0.000 0.000 0.204 43 L C 2.392 179.263 176.870 0.000 0.000 1.080 43 L CA 0.968 55.809 54.840 0.000 0.000 0.759 43 L CB -0.619 41.440 42.059 0.000 0.000 0.914 43 L HN 0.107 nan 8.230 nan 0.000 0.439 44 A N -0.717 122.104 122.820 0.000 0.000 1.902 44 A HA -0.258 4.062 4.320 0.000 0.000 0.217 44 A C 2.207 179.792 177.584 0.000 0.000 1.181 44 A CA 1.389 53.426 52.037 0.000 0.000 0.623 44 A CB -0.539 18.461 19.000 0.001 0.000 0.818 44 A HN 0.364 nan 8.150 nan 0.000 0.443 45 Q N 0.453 120.254 119.800 0.000 0.000 2.012 45 Q HA -0.248 4.092 4.340 0.000 0.000 0.211 45 Q C 1.573 177.574 176.000 0.000 0.000 1.009 45 Q CA 2.462 58.265 55.803 0.000 0.000 0.866 45 Q CB -0.603 28.136 28.738 0.000 0.000 0.945 45 Q HN 0.806 nan 8.270 nan 0.000 0.414 46 E N -1.088 119.112 120.200 0.000 0.000 2.533 46 E HA 0.039 4.389 4.350 0.000 0.000 0.201 46 E C 0.965 177.565 176.600 0.000 0.000 1.097 46 E CA 0.388 56.788 56.400 0.000 0.000 0.887 46 E CB -0.248 29.452 29.700 0.000 0.000 0.855 46 E HN 0.665 nan 8.360 nan 0.000 0.540 47 G N 1.986 110.786 108.800 0.000 0.000 2.205 47 G HA2 -0.351 3.609 3.960 0.000 0.000 0.261 47 G HA3 -0.351 3.609 3.960 0.000 0.000 0.261 47 G C 0.205 175.105 174.900 0.000 0.000 0.980 47 G CA 0.113 45.213 45.100 0.000 0.000 0.632 47 G HN 0.246 nan 8.290 nan 0.000 0.533 48 K N 1.355 121.755 120.400 0.000 0.000 2.237 48 K HA 0.519 4.839 4.320 0.000 0.000 0.283 48 K C 1.757 178.358 176.600 0.000 0.000 1.080 48 K CA 0.152 56.439 56.287 0.000 0.000 0.965 48 K CB 0.738 33.238 32.500 0.000 0.000 1.098 48 K HN 0.414 nan 8.250 nan 0.000 0.434 49 A N 4.097 126.917 122.820 0.000 0.000 1.862 49 A HA -0.271 4.049 4.320 0.000 0.000 0.214 49 A C 1.847 179.431 177.584 0.000 0.000 1.228 49 A CA 1.529 53.567 52.037 0.000 0.000 0.665 49 A CB -0.424 18.576 19.000 0.000 0.000 0.845 49 A HN 0.842 nan 8.150 nan 0.000 0.459 50 E N -0.512 119.688 120.200 0.000 0.000 2.094 50 E HA -0.325 4.025 4.350 0.000 0.000 0.232 50 E C 2.052 178.652 176.600 0.000 0.000 1.055 50 E CA 2.133 58.533 56.400 0.000 0.000 0.923 50 E CB -0.418 29.283 29.700 0.000 0.000 0.815 50 E HN 0.865 nan 8.360 nan 0.000 0.502 51 E N 0.391 120.592 120.200 0.000 0.000 2.209 51 E HA -0.184 4.166 4.350 0.000 0.000 0.196 51 E C 1.973 178.573 176.600 0.000 0.000 0.993 51 E CA 1.033 57.433 56.400 0.000 0.000 0.819 51 E CB -0.180 29.520 29.700 0.000 0.000 0.745 51 E HN 0.258 nan 8.360 nan 0.000 0.477 52 A N 1.870 124.690 122.820 0.000 0.000 1.873 52 A HA -0.082 4.238 4.320 0.000 0.000 0.215 52 A C 2.289 179.873 177.584 0.001 0.000 1.186 52 A CA 1.160 53.197 52.037 0.001 0.000 0.616 52 A CB -0.586 18.414 19.000 0.001 0.000 0.823 52 A HN 0.247 nan 8.150 nan 0.000 0.442 53 L N -0.906 120.318 121.223 0.001 0.000 2.044 53 L HA -0.161 4.179 4.340 0.000 0.000 0.205 53 L C 2.566 179.436 176.870 0.001 0.000 1.075 53 L CA 1.560 56.401 54.840 0.001 0.000 0.747 53 L CB -0.530 41.529 42.059 0.001 0.000 0.903 53 L HN 0.324 nan 8.230 nan 0.000 0.435 54 K N 0.407 120.807 120.400 0.001 0.000 2.052 54 K HA -0.243 4.077 4.320 0.000 0.000 0.215 54 K C 2.019 178.620 176.600 0.001 0.000 1.053 54 K CA 1.811 58.098 56.287 0.001 0.000 0.934 54 K CB -0.341 32.159 32.500 0.000 0.000 0.717 54 K HN 0.254 nan 8.250 nan 0.000 0.450 55 I N 0.685 121.256 120.570 0.001 0.000 2.252 55 I HA -0.285 3.885 4.170 0.000 0.000 0.245 55 I C 2.654 178.771 176.117 0.001 0.000 1.102 55 I CA 0.866 62.166 61.300 0.001 0.000 1.385 55 I CB -0.239 37.761 38.000 0.001 0.000 1.064 55 I HN 0.309 nan 8.210 nan 0.000 0.414 56 M N 1.025 120.626 119.600 0.001 0.000 2.088 56 M HA -0.320 4.160 4.480 0.000 0.000 0.256 56 M C 2.500 178.801 176.300 0.002 0.000 1.071 56 M CA 2.126 57.427 55.300 0.001 0.000 1.097 56 M CB -0.291 32.309 32.600 0.001 0.000 1.315 56 M HN 0.096 nan 8.290 nan 0.000 0.406 57 R N 0.339 120.840 120.500 0.002 0.000 2.103 57 R HA -0.157 4.183 4.340 0.000 0.000 0.242 57 R C 2.154 178.455 176.300 0.002 0.000 1.142 57 R CA 1.972 58.074 56.100 0.002 0.000 0.960 57 R CB -0.472 29.829 30.300 0.001 0.000 0.858 57 R HN 0.472 nan 8.270 nan 0.000 0.439 58 K N 0.081 120.482 120.400 0.001 0.000 2.002 58 K HA -0.077 4.243 4.320 0.000 0.000 0.209 58 K C 2.258 178.859 176.600 0.002 0.000 1.048 58 K CA 1.397 57.685 56.287 0.001 0.000 0.930 58 K CB -0.295 32.205 32.500 0.001 0.000 0.714 58 K HN 0.208 nan 8.250 nan 0.000 0.438 59 A N 1.796 124.617 122.820 0.002 0.000 1.873 59 A HA -0.310 4.010 4.320 0.000 0.000 0.218 59 A C 2.130 179.716 177.584 0.003 0.000 1.193 59 A CA 2.127 54.165 52.037 0.002 0.000 0.629 59 A CB -0.755 18.246 19.000 0.002 0.000 0.826 59 A HN 0.488 nan 8.150 nan 0.000 0.447 60 E N -0.460 119.742 120.200 0.003 0.000 2.086 60 E HA -0.241 4.109 4.350 0.000 0.000 0.200 60 E C 2.211 178.814 176.600 0.005 0.000 1.012 60 E CA 1.678 58.080 56.400 0.004 0.000 0.812 60 E CB -0.242 29.460 29.700 0.004 0.000 0.743 60 E HN 0.581 nan 8.360 nan 0.000 0.453 61 S N -0.059 115.643 115.700 0.004 0.000 2.343 61 S HA -0.145 4.325 4.470 0.000 0.000 0.219 61 S C 2.070 176.673 174.600 0.004 0.000 1.033 61 S CA 1.378 59.580 58.200 0.004 0.000 1.014 61 S CB -0.429 62.773 63.200 0.003 0.000 0.915 61 S HN 0.378 nan 8.310 nan 0.000 0.435 62 L N 1.114 122.339 121.223 0.003 0.000 2.043 62 L HA -0.170 4.170 4.340 0.000 0.000 0.212 62 L C 2.479 179.351 176.870 0.003 0.000 1.075 62 L CA 1.540 56.380 54.840 0.001 0.000 0.752 62 L CB -0.805 41.254 42.059 -0.000 0.000 0.891 62 L HN 0.410 nan 8.230 nan 0.000 0.432 63 I N -0.213 120.361 120.570 0.006 0.000 2.099 63 I HA -0.316 3.854 4.170 0.000 0.000 0.239 63 I C 2.231 178.358 176.117 0.017 0.000 1.066 63 I CA 1.462 62.768 61.300 0.010 0.000 1.324 63 I CB -0.500 37.506 38.000 0.010 0.000 1.037 63 I HN 0.283 nan 8.210 nan 0.000 0.401 64 D N 0.949 121.359 120.400 0.016 0.000 2.218 64 D HA -0.155 4.485 4.640 0.000 0.000 0.204 64 D C 2.148 178.463 176.300 0.025 0.000 0.976 64 D CA 1.183 55.197 54.000 0.023 0.000 0.853 64 D CB -0.021 40.789 40.800 0.017 0.000 0.939 64 D HN 0.383 nan 8.370 nan 0.000 0.481 65 K N 0.374 120.783 120.400 0.014 0.000 2.167 65 K HA 0.052 4.372 4.320 0.000 0.000 0.203 65 K C 2.118 178.718 176.600 -0.000 0.000 1.052 65 K CA 0.693 56.985 56.287 0.008 0.000 0.956 65 K CB 0.096 32.597 32.500 0.001 0.000 0.735 65 K HN -0.032 nan 8.250 nan 0.000 0.451 66 A N 1.578 124.398 122.820 0.000 0.000 1.972 66 A HA -0.098 4.222 4.320 0.000 0.000 0.219 66 A C 2.253 179.830 177.584 -0.012 0.000 1.169 66 A CA 1.813 53.842 52.037 -0.014 0.000 0.635 66 A CB -0.479 18.518 19.000 -0.005 0.000 0.810 66 A HN 0.313 nan 8.150 nan 0.000 0.446 67 A N -1.148 121.700 122.820 0.047 0.000 2.208 67 A HA 0.131 4.451 4.320 0.000 0.000 0.209 67 A C 1.880 179.595 177.584 0.218 0.000 1.161 67 A CA 1.638 53.774 52.037 0.165 0.000 0.782 67 A CB -0.242 18.844 19.000 0.144 0.000 0.816 67 A HN 0.388 nan 8.150 nan 0.000 0.477 68 K N 0.519 120.961 120.400 0.070 0.000 1.973 68 K HA 0.029 4.349 4.320 0.000 0.000 0.212 68 K C 1.373 177.976 176.600 0.004 0.000 1.047 68 K CA 1.482 57.806 56.287 0.061 0.000 0.937 68 K CB -0.833 31.678 32.500 0.017 0.000 0.721 68 K HN 0.377 nan 8.250 nan 0.000 0.440 69 G N -1.123 107.596 108.800 -0.135 0.000 2.510 69 G HA2 0.161 4.121 3.960 0.000 0.000 0.280 69 G HA3 0.161 4.121 3.960 0.000 0.000 0.280 69 G C -0.388 174.081 174.900 -0.718 0.000 1.386 69 G CA 0.061 45.008 45.100 -0.255 0.000 1.047 69 G HN 0.323 nan 8.290 nan 0.000 0.527 70 S N -1.017 114.320 115.700 -0.604 0.000 2.849 70 S HA 0.235 4.705 4.470 0.000 0.000 0.244 70 S C 1.008 175.428 174.600 -0.300 0.000 1.297 70 S CA 0.125 57.910 58.200 -0.692 0.000 1.241 70 S CB 0.095 63.145 63.200 -0.252 0.000 0.958 70 S HN 0.387 nan 8.310 nan 0.000 0.489 71 T N 1.812 116.221 114.554 -0.242 0.000 3.000 71 T HA 0.230 4.580 4.350 0.000 0.000 0.233 71 T C 1.635 176.313 174.700 -0.036 0.000 1.036 71 T CA 0.336 62.377 62.100 -0.099 0.000 1.333 71 T CB -0.388 68.437 68.868 -0.072 0.000 1.048 71 T HN 0.304 nan 8.240 nan 0.000 0.425 72 L N -0.396 120.824 121.223 -0.006 0.000 2.007 72 L HA 0.026 4.366 4.340 0.000 0.000 0.205 72 L C 0.612 177.555 176.870 0.122 0.000 1.073 72 L CA 0.901 55.767 54.840 0.043 0.000 0.744 72 L CB -0.428 41.655 42.059 0.040 0.000 0.898 72 L HN 0.535 nan 8.230 nan 0.000 0.435 73 H N 0.609 119.676 119.070 -0.004 0.000 3.626 73 H HA -0.183 4.373 4.556 0.000 0.000 0.249 73 H C 0.181 175.507 175.328 -0.004 0.000 0.626 73 H CA 0.485 56.530 56.048 -0.004 0.000 0.738 73 H CB 0.110 29.869 29.762 -0.005 0.000 1.252 73 H HN 0.277 nan 8.280 nan 0.000 0.285 74 K N 0.315 120.686 120.400 -0.047 0.000 3.196 74 K HA -0.198 4.122 4.320 0.000 0.000 0.508 74 K C 0.946 177.534 176.600 -0.021 0.000 1.844 74 K CA 0.862 57.107 56.287 -0.070 0.000 0.810 74 K CB -1.365 31.108 32.500 -0.045 0.000 1.356 74 K HN 0.654 nan 8.250 nan 0.000 0.556 75 N N 1.358 120.049 118.700 -0.015 0.000 2.467 75 N HA 0.091 4.831 4.740 0.000 0.000 0.184 75 N C 1.529 177.042 175.510 0.005 0.000 1.106 75 N CA 1.018 54.065 53.050 -0.006 0.000 0.892 75 N CB -0.177 38.304 38.487 -0.009 0.000 0.969 75 N HN 0.525 nan 8.380 nan 0.000 0.454 76 A N 1.459 124.287 122.820 0.014 0.000 1.908 76 A HA -0.037 4.283 4.320 0.000 0.000 0.218 76 A C 2.426 180.023 177.584 0.021 0.000 1.181 76 A CA 1.870 53.919 52.037 0.021 0.000 0.627 76 A CB -0.709 18.311 19.000 0.034 0.000 0.818 76 A HN 0.319 nan 8.150 nan 0.000 0.445 77 A N -0.189 122.647 122.820 0.027 0.000 1.877 77 A HA 0.173 4.493 4.320 0.000 0.000 0.216 77 A C 2.549 180.142 177.584 0.014 0.000 1.186 77 A CA 2.179 54.230 52.037 0.025 0.000 0.620 77 A CB -1.155 17.865 19.000 0.034 0.000 0.822 77 A HN 1.102 nan 8.150 nan 0.000 0.443 78 A N -0.107 122.719 122.820 0.010 0.000 1.865 78 A HA -0.225 4.095 4.320 0.000 0.000 0.217 78 A C 2.260 179.847 177.584 0.005 0.000 1.191 78 A CA 1.720 53.761 52.037 0.005 0.000 0.623 78 A CB -0.592 18.409 19.000 0.001 0.000 0.826 78 A HN 0.544 nan 8.150 nan 0.000 0.444 79 R N -0.874 119.629 120.500 0.005 0.000 2.094 79 R HA -0.162 4.178 4.340 0.000 0.000 0.239 79 R C 2.479 178.782 176.300 0.005 0.000 1.137 79 R CA 1.605 57.708 56.100 0.004 0.000 0.943 79 R CB -0.435 29.868 30.300 0.005 0.000 0.850 79 R HN 0.481 nan 8.270 nan 0.000 0.433 80 R N 1.194 121.698 120.500 0.007 0.000 2.094 80 R HA -0.159 4.181 4.340 0.000 0.000 0.239 80 R C 2.190 178.493 176.300 0.005 0.000 1.137 80 R CA 1.585 57.689 56.100 0.006 0.000 0.943 80 R CB -0.488 29.817 30.300 0.008 0.000 0.850 80 R HN 0.326 nan 8.270 nan 0.000 0.433 81 K N 0.820 121.223 120.400 0.006 0.000 2.009 81 K HA -0.124 4.196 4.320 0.000 0.000 0.210 81 K C 2.459 179.061 176.600 0.003 0.000 1.049 81 K CA 2.070 58.360 56.287 0.005 0.000 0.929 81 K CB -0.268 32.235 32.500 0.005 0.000 0.714 81 K HN 0.246 nan 8.250 nan 0.000 0.440 82 S N 1.533 117.235 115.700 0.003 0.000 2.353 82 S HA -0.192 4.278 4.470 0.000 0.000 0.222 82 S C 1.998 176.599 174.600 0.002 0.000 1.035 82 S CA 1.116 59.317 58.200 0.002 0.000 1.025 82 S CB -0.524 62.677 63.200 0.002 0.000 0.902 82 S HN 0.230 nan 8.310 nan 0.000 0.440 83 R N 0.642 121.143 120.500 0.002 0.000 2.159 83 R HA 0.087 4.427 4.340 0.000 0.000 0.237 83 R C 2.346 178.648 176.300 0.002 0.000 1.131 83 R CA 1.215 57.316 56.100 0.002 0.000 0.982 83 R CB -0.488 29.813 30.300 0.002 0.000 0.868 83 R HN 0.439 nan 8.270 nan 0.000 0.453 84 L N -0.054 121.170 121.223 0.002 0.000 2.071 84 L HA -0.064 4.276 4.340 0.000 0.000 0.201 84 L C 2.163 179.034 176.870 0.002 0.000 1.076 84 L CA 1.167 56.008 54.840 0.002 0.000 0.755 84 L CB -0.073 41.987 42.059 0.003 0.000 0.915 84 L HN 0.220 nan 8.230 nan 0.000 0.445 85 M N -0.779 118.822 119.600 0.002 0.000 2.202 85 M HA -0.251 4.229 4.480 0.000 0.000 0.262 85 M C 2.238 178.538 176.300 0.001 0.000 1.063 85 M CA 1.526 56.827 55.300 0.002 0.000 1.097 85 M CB -0.290 32.311 32.600 0.002 0.000 1.382 85 M HN 0.178 nan 8.290 nan 0.000 0.413 86 R N 0.674 121.175 120.500 0.001 0.000 2.078 86 R HA -0.098 4.242 4.340 0.000 0.000 0.224 86 R C 2.060 178.361 176.300 0.001 0.000 1.149 86 R CA 1.755 57.856 56.100 0.001 0.000 0.916 86 R CB -0.127 30.174 30.300 0.001 0.000 0.821 86 R HN 0.140 nan 8.270 nan 0.000 0.434 87 K N -0.376 120.025 120.400 0.001 0.000 2.097 87 K HA -0.236 4.084 4.320 0.000 0.000 0.214 87 K C 1.961 178.562 176.600 0.001 0.000 1.052 87 K CA 2.106 58.393 56.287 0.001 0.000 0.932 87 K CB -0.403 32.097 32.500 0.001 0.000 0.716 87 K HN 0.062 nan 8.250 nan 0.000 0.455 88 V N 0.891 120.806 119.914 0.001 0.000 2.307 88 V HA -0.244 3.876 4.120 0.000 0.000 0.245 88 V C 2.423 178.518 176.094 0.001 0.000 1.045 88 V CA 1.906 64.207 62.300 0.001 0.000 1.024 88 V CB -0.494 31.330 31.823 0.001 0.000 0.651 88 V HN 0.334 nan 8.190 nan 0.000 0.449 89 R N -0.239 120.262 120.500 0.001 0.000 2.096 89 R HA -0.192 4.148 4.340 0.000 0.000 0.235 89 R C 2.356 178.657 176.300 0.001 0.000 1.127 89 R CA 1.733 57.833 56.100 0.001 0.000 0.968 89 R CB -0.147 30.153 30.300 0.001 0.000 0.861 89 R HN 0.654 nan 8.270 nan 0.000 0.440 90 Q N 0.323 120.124 119.800 0.001 0.000 1.990 90 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 90 Q C 2.311 178.311 176.000 0.000 0.000 0.980 90 Q CA 1.510 57.314 55.803 0.000 0.000 0.832 90 Q CB -0.234 28.504 28.738 0.000 0.000 0.897 90 Q HN 0.313 nan 8.270 nan 0.000 0.427 91 L N 0.735 121.958 121.223 0.000 0.000 2.189 91 L HA -0.200 4.140 4.340 0.000 0.000 0.214 91 L C 2.122 178.993 176.870 0.000 0.000 1.097 91 L CA 0.849 55.690 54.840 0.000 0.000 0.764 91 L CB -0.267 41.792 42.059 0.001 0.000 0.900 91 L HN 0.224 nan 8.230 nan 0.000 0.436 92 L N -0.621 120.603 121.223 0.000 0.000 2.551 92 L HA -0.060 4.280 4.340 0.000 0.000 0.228 92 L C 0.657 177.527 176.870 0.000 0.000 1.153 92 L CA 0.122 54.962 54.840 0.000 0.000 0.851 92 L CB -0.173 41.886 42.059 0.000 0.000 0.959 92 L HN 0.153 nan 8.230 nan 0.000 0.451 93 E N 1.118 121.318 120.200 0.000 0.000 1.856 93 E HA 0.292 4.642 4.350 0.000 0.000 0.263 93 E C 0.371 176.971 176.600 0.000 0.000 1.137 93 E CA 0.087 56.487 56.400 0.000 0.000 1.007 93 E CB 0.794 30.494 29.700 0.000 0.000 1.117 93 E HN 0.181 nan 8.360 nan 0.000 0.438 94 A N 1.052 123.873 122.820 0.000 0.000 2.536 94 A HA 0.510 4.830 4.320 0.000 0.000 0.220 94 A C 0.656 178.240 177.584 0.000 0.000 0.949 94 A CA 0.136 52.173 52.037 0.000 0.000 1.224 94 A CB -0.095 18.905 19.000 0.000 0.000 1.202 94 A HN 0.571 nan 8.150 nan 0.000 0.448 95 A N -1.379 121.441 122.820 0.000 0.000 3.666 95 A HA 0.062 4.382 4.320 0.000 0.000 0.212 95 A C 1.964 179.548 177.584 0.000 0.000 1.299 95 A CA 1.308 53.345 52.037 0.000 0.000 0.969 95 A CB -1.920 17.081 19.000 0.000 0.000 1.052 95 A HN 2.073 nan 8.150 nan 0.000 0.672 96 G N 0.047 108.848 108.800 0.000 0.000 2.736 96 G HA2 0.420 4.380 3.960 0.000 0.000 0.214 96 G HA3 0.420 4.380 3.960 0.000 0.000 0.214 96 G C 1.327 176.227 174.900 0.000 0.000 1.327 96 G CA 2.346 47.447 45.100 0.000 0.000 0.818 96 G HN 2.640 nan 8.290 nan 0.000 0.611 97 A N -0.612 122.209 122.820 0.000 0.000 2.009 97 A HA 0.024 4.344 4.320 0.000 0.000 0.247 97 A C -1.841 175.743 177.584 0.000 0.000 1.355 97 A CA 0.359 52.397 52.037 0.000 0.000 0.696 97 A CB -1.884 17.116 19.000 0.000 0.000 1.175 97 A HN 0.588 nan 8.150 nan 0.000 0.279 98 P HA 0.164 nan 4.420 nan 0.000 0.257 98 P C 1.262 178.563 177.300 0.000 0.000 1.269 98 P CA 0.173 63.273 63.100 0.000 0.000 1.122 98 P CB 0.176 31.877 31.700 0.000 0.000 1.285 99 L N 3.933 125.156 121.223 0.000 0.000 1.899 99 L HA -0.191 4.149 4.340 0.000 0.000 0.223 99 L C 2.630 179.500 176.870 0.000 0.000 1.088 99 L CA 1.415 56.255 54.840 0.000 0.000 0.788 99 L CB -0.888 41.171 42.059 0.000 0.000 0.889 99 L HN 0.176 nan 8.230 nan 0.000 0.431 100 I N 0.372 120.942 120.570 0.000 0.000 2.381 100 I HA -0.253 3.917 4.170 0.000 0.000 0.255 100 I C 1.704 177.821 176.117 0.001 0.000 1.140 100 I CA 1.056 62.356 61.300 0.001 0.000 1.404 100 I CB -1.160 36.840 38.000 0.001 0.000 1.075 100 I HN 0.714 nan 8.210 nan 0.000 0.433 101 G N 1.093 109.894 108.800 0.001 0.000 2.352 101 G HA2 -0.322 3.638 3.960 0.000 0.000 0.295 101 G HA3 -0.322 3.638 3.960 0.000 0.000 0.295 101 G C 0.999 175.900 174.900 0.001 0.000 0.991 101 G CA 0.471 45.571 45.100 0.001 0.000 0.796 101 G HN 0.566 nan 8.290 nan 0.000 0.511 102 G N 0.623 109.424 108.800 0.001 0.000 2.982 102 G HA2 0.166 4.126 3.960 0.000 0.000 0.193 102 G HA3 0.166 4.126 3.960 0.000 0.000 0.193 102 G C 1.465 176.365 174.900 0.001 0.000 1.431 102 G CA 0.896 45.997 45.100 0.001 0.000 0.787 102 G HN 1.520 nan 8.290 nan 0.000 0.720 103 G N -0.271 108.529 108.800 0.001 0.000 3.180 103 G HA2 0.424 4.384 3.960 0.000 0.000 0.252 103 G HA3 0.424 4.384 3.960 0.000 0.000 0.252 103 G C -0.325 174.576 174.900 0.001 0.000 0.871 103 G CA -0.182 44.919 45.100 0.002 0.000 1.979 103 G HN 0.299 nan 8.290 nan 0.000 0.624 104 L N 0.818 122.041 121.223 0.001 0.000 2.680 104 L HA 0.153 4.493 4.340 0.000 0.000 0.260 104 L C 0.197 177.068 176.870 0.001 0.000 0.975 104 L CA -0.659 54.182 54.840 0.001 0.000 0.920 104 L CB 1.971 44.030 42.059 0.001 0.000 1.234 104 L HN 0.227 nan 8.230 nan 0.000 0.429 105 S N 2.656 118.357 115.700 0.001 0.000 2.519 105 S HA 0.465 4.935 4.470 0.000 0.000 0.320 105 S C 0.648 175.248 174.600 0.000 0.000 1.179 105 S CA -0.086 58.115 58.200 0.001 0.000 1.173 105 S CB 0.283 63.483 63.200 0.000 0.000 1.224 105 S HN 0.594 nan 8.310 nan 0.000 0.542 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486