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 2pd1_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKLALFVRLE AKPGQEAALA DFLASALPLA NAESGTTAWF ALKFGPSTFG DATA SEQUENCE VFDAFADEAG RQAHLNGQIA AALXANAATL LSSPPNIEKV ELLAAKLPA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.744 174.700 0.073 0.000 1.109 2 T CA 0.000 62.137 62.100 0.062 0.000 1.349 2 T CB 0.000 68.900 68.868 0.054 0.000 0.612 3 K N 1.375 121.828 120.400 0.089 0.000 2.474 3 K HA 0.433 4.753 4.320 -0.000 0.000 0.204 3 K C 0.263 176.928 176.600 0.108 0.000 1.220 3 K CA 0.284 56.624 56.287 0.087 0.000 0.966 3 K CB 1.076 33.621 32.500 0.075 0.000 1.049 3 K HN 0.517 nan 8.250 nan 0.000 0.554 4 L N 0.013 121.324 121.223 0.146 0.000 2.350 4 L HA 0.732 5.072 4.340 -0.000 0.000 0.260 4 L C -0.845 176.170 176.870 0.241 0.000 1.015 4 L CA -1.074 53.876 54.840 0.184 0.000 0.821 4 L CB 2.253 44.422 42.059 0.184 0.000 1.370 4 L HN -0.087 nan 8.230 nan 0.000 0.416 5 A N 1.666 124.621 122.820 0.225 0.000 2.588 5 A HA 0.910 5.230 4.320 -0.000 0.000 0.290 5 A C -1.836 175.866 177.584 0.197 0.000 1.136 5 A CA -0.497 51.613 52.037 0.122 0.000 0.681 5 A CB 1.845 20.792 19.000 -0.088 0.000 1.282 5 A HN 0.552 nan 8.150 nan 0.000 0.421 6 L N 0.187 121.475 121.223 0.108 0.000 2.401 6 L HA 0.675 5.015 4.340 -0.000 0.000 0.266 6 L C -1.424 175.569 176.870 0.206 0.000 0.991 6 L CA -0.417 54.536 54.840 0.187 0.000 0.818 6 L CB 2.211 44.419 42.059 0.249 0.000 1.321 6 L HN 0.717 nan 8.230 nan 0.000 0.413 7 F N 3.352 123.397 119.950 0.158 0.000 2.460 7 F HA 0.692 5.219 4.527 -0.000 0.000 0.341 7 F C -1.105 174.806 175.800 0.186 0.000 1.130 7 F CA -0.730 57.413 58.000 0.237 0.000 0.962 7 F CB 1.467 40.636 39.000 0.282 0.000 1.171 7 F HN 0.012 nan 8.300 nan 0.000 0.436 8 V N 7.013 126.692 119.914 -0.391 0.000 2.487 8 V HA 0.521 4.641 4.120 -0.000 0.000 0.298 8 V C -0.326 175.526 176.094 -0.403 0.000 1.028 8 V CA -0.843 61.300 62.300 -0.262 0.000 0.860 8 V CB 1.689 33.504 31.823 -0.014 0.000 0.991 8 V HN 0.757 nan 8.190 nan 0.000 0.427 9 R N 4.117 124.424 120.500 -0.321 0.000 2.474 9 R HA 0.807 5.147 4.340 -0.000 0.000 0.295 9 R C -1.532 174.753 176.300 -0.024 0.000 0.980 9 R CA -0.594 55.396 56.100 -0.184 0.000 0.934 9 R CB 1.203 31.370 30.300 -0.221 0.000 1.101 9 R HN 0.694 nan 8.270 nan 0.000 0.469 10 L N 2.914 124.187 121.223 0.083 0.000 2.409 10 L HA 0.395 4.735 4.340 -0.000 0.000 0.272 10 L C -0.953 176.022 176.870 0.175 0.000 0.980 10 L CA -0.831 54.081 54.840 0.119 0.000 0.826 10 L CB 2.130 44.285 42.059 0.160 0.000 1.268 10 L HN 0.568 nan 8.230 nan 0.000 0.407 11 E N 2.538 122.804 120.200 0.111 0.000 2.145 11 E HA 0.617 4.967 4.350 -0.000 0.000 0.270 11 E C -0.604 176.066 176.600 0.117 0.000 0.906 11 E CA -0.409 56.066 56.400 0.124 0.000 0.761 11 E CB 1.838 31.573 29.700 0.059 0.000 1.116 11 E HN 0.581 nan 8.360 nan 0.000 0.408 12 A N 4.877 127.806 122.820 0.183 0.000 2.401 12 A HA 0.269 4.589 4.320 -0.000 0.000 0.259 12 A C 0.002 177.631 177.584 0.075 0.000 1.103 12 A CA -0.331 51.779 52.037 0.121 0.000 0.789 12 A CB 0.229 19.349 19.000 0.200 0.000 1.035 12 A HN 0.662 nan 8.150 nan 0.000 0.491 13 K N 2.254 122.673 120.400 0.033 0.000 2.436 13 K HA 0.160 4.479 4.320 -0.000 0.000 0.275 13 K C -2.417 174.205 176.600 0.036 0.000 0.999 13 K CA -1.074 55.227 56.287 0.024 0.000 0.980 13 K CB 0.122 32.625 32.500 0.004 0.000 0.919 13 K HN 0.405 nan 8.250 nan 0.000 0.484 14 P HA -0.102 nan 4.420 nan 0.000 0.262 14 P C 0.481 177.799 177.300 0.031 0.000 1.182 14 P CA 0.980 64.102 63.100 0.036 0.000 0.761 14 P CB 0.497 32.213 31.700 0.027 0.000 0.795 15 G N 2.555 111.378 108.800 0.037 0.000 2.205 15 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.261 15 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.261 15 G C 0.742 175.659 174.900 0.028 0.000 0.980 15 G CA -0.160 44.959 45.100 0.031 0.000 0.632 15 G HN 0.527 nan 8.290 nan 0.000 0.533 16 Q N -0.146 119.671 119.800 0.029 0.000 2.198 16 Q HA 0.290 4.630 4.340 -0.000 0.000 0.209 16 Q C 1.747 177.753 176.000 0.009 0.000 0.848 16 Q CA 0.629 56.438 55.803 0.009 0.000 0.974 16 Q CB 0.534 29.265 28.738 -0.012 0.000 1.115 16 Q HN 0.662 nan 8.270 nan 0.000 0.494 17 E N 1.521 121.761 120.200 0.067 0.000 2.051 17 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 17 E C 1.895 178.528 176.600 0.054 0.000 0.991 17 E CA 1.581 58.066 56.400 0.140 0.000 0.799 17 E CB -0.225 29.615 29.700 0.232 0.000 0.748 17 E HN 0.356 nan 8.360 nan 0.000 0.449 18 A N 0.999 123.851 122.820 0.054 0.000 1.930 18 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 18 A C 2.355 179.931 177.584 -0.015 0.000 1.175 18 A CA 1.744 53.802 52.037 0.036 0.000 0.627 18 A CB -0.805 18.220 19.000 0.042 0.000 0.815 18 A HN 0.279 nan 8.150 nan 0.000 0.443 19 A N -0.577 122.229 122.820 -0.023 0.000 1.902 19 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 19 A C 2.106 179.661 177.584 -0.049 0.000 1.181 19 A CA 1.720 53.745 52.037 -0.020 0.000 0.623 19 A CB -0.542 18.447 19.000 -0.018 0.000 0.818 19 A HN 0.621 nan 8.150 nan 0.000 0.443 20 L N -0.386 120.733 121.223 -0.173 0.000 2.109 20 L HA 0.060 4.399 4.340 -0.000 0.000 0.207 20 L C 2.647 179.296 176.870 -0.368 0.000 1.086 20 L CA 1.950 56.616 54.840 -0.290 0.000 0.760 20 L CB -0.887 40.869 42.059 -0.504 0.000 0.910 20 L HN 0.335 nan 8.230 nan 0.000 0.437 21 A N -0.665 121.856 122.820 -0.499 0.000 1.902 21 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 21 A C 1.985 179.544 177.584 -0.041 0.000 1.181 21 A CA 1.911 53.791 52.037 -0.260 0.000 0.623 21 A CB -0.838 18.155 19.000 -0.012 0.000 0.818 21 A HN 0.503 nan 8.150 nan 0.000 0.443 22 D N -1.047 119.348 120.400 -0.008 0.000 2.123 22 D HA -0.149 4.490 4.640 -0.000 0.000 0.196 22 D C 1.605 177.933 176.300 0.047 0.000 0.992 22 D CA 1.373 55.390 54.000 0.029 0.000 0.833 22 D CB -0.509 40.312 40.800 0.035 0.000 0.954 22 D HN 0.486 nan 8.370 nan 0.000 0.455 23 F N 1.316 121.237 119.950 -0.049 0.000 2.069 23 F HA -0.176 4.352 4.527 0.001 0.000 0.298 23 F C 2.122 177.942 175.800 0.034 0.000 1.113 23 F CA 1.321 59.309 58.000 -0.020 0.000 1.214 23 F CB -0.375 38.600 39.000 -0.043 0.000 0.978 23 F HN -0.105 nan 8.300 nan 0.000 0.474 24 L N -0.013 121.262 121.223 0.087 0.000 2.046 24 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 24 L C 2.816 179.757 176.870 0.119 0.000 1.077 24 L CA 1.221 56.125 54.840 0.106 0.000 0.747 24 L CB -1.206 40.957 42.059 0.174 0.000 0.896 24 L HN 0.277 nan 8.230 nan 0.000 0.432 25 A N -0.099 122.764 122.820 0.071 0.000 1.969 25 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 25 A C 2.490 180.081 177.584 0.012 0.000 1.169 25 A CA 1.773 53.859 52.037 0.083 0.000 0.635 25 A CB -0.612 18.423 19.000 0.059 0.000 0.810 25 A HN 0.518 nan 8.150 nan 0.000 0.445 26 S N -0.258 115.395 115.700 -0.078 0.000 2.481 26 S HA 0.194 4.664 4.470 -0.000 0.000 0.231 26 S C 1.799 176.262 174.600 -0.228 0.000 0.996 26 S CA 0.998 59.114 58.200 -0.140 0.000 0.942 26 S CB -0.357 62.752 63.200 -0.153 0.000 0.768 26 S HN 0.810 nan 8.310 nan 0.000 0.520 27 A N 1.217 123.864 122.820 -0.289 0.000 2.167 27 A HA 0.294 4.614 4.320 -0.000 0.000 0.214 27 A C 1.975 179.265 177.584 -0.491 0.000 1.151 27 A CA 0.738 52.543 52.037 -0.387 0.000 0.735 27 A CB -0.642 18.165 19.000 -0.322 0.000 0.802 27 A HN 0.526 nan 8.150 nan 0.000 0.467 28 L N 0.786 121.818 121.223 -0.318 0.000 2.013 28 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 28 L C -0.815 175.842 176.870 -0.356 0.000 1.073 28 L CA 2.575 57.201 54.840 -0.358 0.000 0.753 28 L CB -1.218 40.828 42.059 -0.022 0.000 0.890 28 L HN 0.157 nan 8.230 nan 0.000 0.432 29 P HA -0.158 nan 4.420 nan 0.000 0.216 29 P C 2.076 179.237 177.300 -0.232 0.000 1.150 29 P CA 1.488 64.472 63.100 -0.194 0.000 0.837 29 P CB -0.069 31.547 31.700 -0.139 0.000 0.786 30 L N -1.109 119.941 121.223 -0.288 0.000 2.046 30 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 30 L C 2.504 179.175 176.870 -0.330 0.000 1.077 30 L CA 1.698 56.375 54.840 -0.271 0.000 0.747 30 L CB -1.393 40.505 42.059 -0.267 0.000 0.896 30 L HN -0.043 nan 8.230 nan 0.000 0.432 31 A N 0.365 122.836 122.820 -0.582 0.000 1.902 31 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 31 A C 2.052 179.432 177.584 -0.341 0.000 1.181 31 A CA 1.864 53.509 52.037 -0.654 0.000 0.623 31 A CB -0.596 17.493 19.000 -1.518 0.000 0.818 31 A HN 0.419 nan 8.150 nan 0.000 0.443 32 N N 0.473 118.999 118.700 -0.290 0.000 2.205 32 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 32 N C 1.617 177.055 175.510 -0.120 0.000 1.015 32 N CA 1.503 54.454 53.050 -0.165 0.000 0.862 32 N CB -0.480 37.926 38.487 -0.136 0.000 0.986 32 N HN 0.490 nan 8.380 nan 0.000 0.429 33 A N 0.429 123.173 122.820 -0.127 0.000 2.169 33 A HA 0.017 4.337 4.320 -0.000 0.000 0.212 33 A C 0.585 178.134 177.584 -0.059 0.000 1.153 33 A CA 0.208 52.195 52.037 -0.084 0.000 0.756 33 A CB -0.077 18.873 19.000 -0.085 0.000 0.813 33 A HN 0.211 nan 8.150 nan 0.000 0.471 34 E N 0.970 121.134 120.200 -0.060 0.000 1.996 34 E HA 0.162 4.512 4.350 -0.000 0.000 0.280 34 E C 0.991 177.600 176.600 0.015 0.000 1.092 34 E CA 0.148 56.546 56.400 -0.002 0.000 0.862 34 E CB 0.687 30.416 29.700 0.048 0.000 1.066 34 E HN 0.591 nan 8.360 nan 0.000 0.396 35 S N 2.068 117.778 115.700 0.017 0.000 2.399 35 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 35 S C 1.796 176.425 174.600 0.049 0.000 1.022 35 S CA 0.821 59.033 58.200 0.020 0.000 0.983 35 S CB 0.017 63.225 63.200 0.014 0.000 0.803 35 S HN 0.542 nan 8.310 nan 0.000 0.480 36 G N 0.558 109.411 108.800 0.088 0.000 2.985 36 G HA2 0.214 4.174 3.960 -0.000 0.000 0.209 36 G HA3 0.214 4.174 3.960 -0.000 0.000 0.209 36 G C 0.146 175.196 174.900 0.250 0.000 1.165 36 G CA 0.055 45.243 45.100 0.146 0.000 0.776 36 G HN 0.486 nan 8.290 nan 0.000 0.541 37 T N 1.196 115.849 114.554 0.166 0.000 2.891 37 T HA 0.305 4.655 4.350 -0.000 0.000 0.315 37 T C 1.436 176.084 174.700 -0.088 0.000 1.054 37 T CA -0.229 61.900 62.100 0.049 0.000 0.958 37 T CB 1.326 70.222 68.868 0.047 0.000 1.008 37 T HN 0.012 nan 8.240 nan 0.000 0.521 38 T N 2.268 116.734 114.554 -0.147 0.000 2.821 38 T HA 0.210 4.560 4.350 -0.000 0.000 0.267 38 T C 0.949 175.588 174.700 -0.100 0.000 1.046 38 T CA 0.702 62.748 62.100 -0.090 0.000 1.139 38 T CB 0.129 68.962 68.868 -0.058 0.000 0.871 38 T HN 0.703 nan 8.240 nan 0.000 0.454 39 A N -0.291 122.433 122.820 -0.160 0.000 2.572 39 A HA 0.656 4.976 4.320 -0.000 0.000 0.295 39 A C -2.276 175.221 177.584 -0.145 0.000 1.072 39 A CA -0.811 51.142 52.037 -0.140 0.000 0.691 39 A CB 1.443 20.466 19.000 0.038 0.000 1.291 39 A HN 0.403 nan 8.150 nan 0.000 0.404 40 W N 1.389 122.379 121.300 -0.517 0.000 3.615 40 W HA 0.695 5.354 4.660 -0.001 0.000 0.319 40 W C -2.640 173.593 176.519 -0.476 0.000 1.172 40 W CA -0.481 56.653 57.345 -0.352 0.000 1.240 40 W CB 1.363 30.669 29.460 -0.255 0.000 1.313 40 W HN 0.515 nan 8.180 nan 0.000 0.487 41 F N 4.967 124.607 119.950 -0.516 0.000 2.536 41 F HA 0.690 5.217 4.527 -0.001 0.000 0.322 41 F C 0.529 175.831 175.800 -0.830 0.000 1.144 41 F CA -1.058 56.668 58.000 -0.457 0.000 0.924 41 F CB 1.843 40.766 39.000 -0.129 0.000 1.181 41 F HN 0.442 nan 8.300 nan 0.000 0.438 42 A N 5.395 127.827 122.820 -0.646 0.000 2.276 42 A HA 0.780 5.099 4.320 -0.000 0.000 0.300 42 A C -0.761 176.744 177.584 -0.131 0.000 1.235 42 A CA -0.420 51.349 52.037 -0.446 0.000 0.867 42 A CB 0.164 19.026 19.000 -0.231 0.000 1.137 42 A HN 0.794 nan 8.150 nan 0.000 0.527 43 L N 2.064 123.232 121.223 -0.091 0.000 2.334 43 L HA 0.594 4.934 4.340 -0.000 0.000 0.276 43 L C 0.164 176.962 176.870 -0.120 0.000 1.014 43 L CA -0.676 54.048 54.840 -0.194 0.000 0.815 43 L CB 1.873 43.689 42.059 -0.405 0.000 1.268 43 L HN 0.747 nan 8.230 nan 0.000 0.428 44 K N 1.490 121.740 120.400 -0.249 0.000 2.450 44 K HA 0.388 4.708 4.320 -0.000 0.000 0.257 44 K C -0.418 175.926 176.600 -0.426 0.000 0.953 44 K CA -0.474 55.621 56.287 -0.321 0.000 0.844 44 K CB 1.115 33.522 32.500 -0.156 0.000 1.103 44 K HN 0.389 nan 8.250 nan 0.000 0.429 45 F N 1.560 121.355 119.950 -0.257 0.000 2.530 45 F HA 0.308 4.835 4.527 -0.000 0.000 0.292 45 F C 1.248 176.937 175.800 -0.185 0.000 1.109 45 F CA 0.392 58.297 58.000 -0.159 0.000 1.450 45 F CB 1.156 40.090 39.000 -0.111 0.000 1.114 45 F HN 0.692 nan 8.300 nan 0.000 0.560 46 G N -1.169 107.566 108.800 -0.108 0.000 2.495 46 G HA2 0.292 4.252 3.960 -0.000 0.000 0.294 46 G HA3 0.292 4.252 3.960 -0.000 0.000 0.294 46 G C -2.363 172.401 174.900 -0.227 0.000 1.397 46 G CA -0.679 44.355 45.100 -0.111 0.000 0.790 46 G HN -0.343 nan 8.290 nan 0.000 0.486 47 P HA -0.043 nan 4.420 nan 0.000 0.219 47 P C 1.314 178.606 177.300 -0.015 0.000 1.146 47 P CA 2.126 65.194 63.100 -0.053 0.000 0.808 47 P CB 0.246 31.950 31.700 0.006 0.000 0.779 48 S N -3.821 111.860 115.700 -0.031 0.000 2.819 48 S HA 0.200 4.670 4.470 -0.000 0.000 0.249 48 S C 0.307 174.970 174.600 0.105 0.000 1.030 48 S CA -0.362 57.916 58.200 0.130 0.000 1.052 48 S CB -0.452 62.820 63.200 0.119 0.000 1.017 48 S HN -0.103 nan 8.310 nan 0.000 0.576 49 T N 2.400 116.848 114.554 -0.176 0.000 2.786 49 T HA 0.714 5.064 4.350 -0.000 0.000 0.283 49 T C -1.175 173.418 174.700 -0.178 0.000 0.992 49 T CA -0.272 61.805 62.100 -0.039 0.000 0.954 49 T CB 0.715 69.568 68.868 -0.026 0.000 0.934 49 T HN 0.249 nan 8.240 nan 0.000 0.440 50 F N 0.651 120.759 119.950 0.263 0.000 2.764 50 F HA 0.913 5.439 4.527 -0.001 0.000 0.347 50 F C 0.922 176.903 175.800 0.302 0.000 1.151 50 F CA -0.540 57.611 58.000 0.253 0.000 1.021 50 F CB 1.974 41.052 39.000 0.130 0.000 1.438 50 F HN 0.820 nan 8.300 nan 0.000 0.516 51 G N -0.536 108.491 108.800 0.378 0.000 2.340 51 G HA2 0.519 4.479 3.960 -0.000 0.000 0.299 51 G HA3 0.519 4.479 3.960 -0.000 0.000 0.299 51 G C -2.529 172.409 174.900 0.063 0.000 1.291 51 G CA -0.632 44.593 45.100 0.209 0.000 0.841 51 G HN 0.564 nan 8.290 nan 0.000 0.500 52 V N 0.064 119.973 119.914 -0.008 0.000 2.888 52 V HA 0.690 4.810 4.120 -0.000 0.000 0.309 52 V C -1.568 174.562 176.094 0.059 0.000 1.114 52 V CA -0.615 61.629 62.300 -0.094 0.000 0.940 52 V CB 1.973 33.742 31.823 -0.091 0.000 1.021 52 V HN 0.908 nan 8.190 nan 0.000 0.426 53 F N 4.765 124.689 119.950 -0.043 0.000 2.507 53 F HA 0.835 5.362 4.527 -0.000 0.000 0.325 53 F C -0.780 175.061 175.800 0.067 0.000 1.116 53 F CA -0.415 57.658 58.000 0.122 0.000 0.930 53 F CB 1.533 40.623 39.000 0.150 0.000 1.146 53 F HN 0.711 nan 8.300 nan 0.000 0.447 54 D N 4.055 123.968 120.400 -0.812 0.000 2.602 54 D HA 0.701 5.341 4.640 -0.000 0.000 0.236 54 D C -1.800 173.877 176.300 -1.038 0.000 1.209 54 D CA -0.795 52.781 54.000 -0.707 0.000 0.831 54 D CB 1.535 42.084 40.800 -0.420 0.000 1.478 54 D HN 0.691 nan 8.370 nan 0.000 0.438 55 A N 0.047 122.239 122.820 -1.047 0.000 2.475 55 A HA 0.818 5.138 4.320 -0.000 0.000 0.301 55 A C -1.655 175.340 177.584 -0.982 0.000 1.059 55 A CA -0.813 50.746 52.037 -0.797 0.000 0.710 55 A CB 1.014 19.853 19.000 -0.268 0.000 1.288 55 A HN 0.410 nan 8.150 nan 0.000 0.408 56 F N -0.352 119.582 119.950 -0.027 0.000 2.626 56 F HA 0.623 5.150 4.527 0.000 0.000 0.311 56 F C 1.128 176.935 175.800 0.011 0.000 1.088 56 F CA -0.088 57.908 58.000 -0.007 0.000 0.949 56 F CB 2.098 41.093 39.000 -0.009 0.000 1.322 56 F HN 0.653 nan 8.300 nan 0.000 0.461 57 A N -0.030 122.912 122.820 0.203 0.000 1.970 57 A HA 0.189 4.508 4.320 -0.000 0.000 0.216 57 A C -0.070 177.584 177.584 0.116 0.000 1.170 57 A CA 1.826 53.937 52.037 0.123 0.000 0.645 57 A CB -0.695 18.358 19.000 0.089 0.000 0.816 57 A HN 0.820 nan 8.150 nan 0.000 0.447 58 D N -4.205 116.273 120.400 0.130 0.000 2.665 58 D HA 0.288 4.928 4.640 -0.000 0.000 0.287 58 D C 0.170 176.488 176.300 0.031 0.000 1.266 58 D CA -0.223 53.821 54.000 0.072 0.000 0.830 58 D CB 0.173 41.001 40.800 0.047 0.000 1.356 58 D HN -0.159 nan 8.370 nan 0.000 0.437 59 E N 0.107 120.307 120.200 0.000 0.000 2.110 59 E HA -0.070 4.279 4.350 -0.000 0.000 0.193 59 E C 1.935 178.488 176.600 -0.078 0.000 0.988 59 E CA 2.073 58.445 56.400 -0.047 0.000 0.804 59 E CB -0.548 29.136 29.700 -0.027 0.000 0.745 59 E HN 0.508 nan 8.360 nan 0.000 0.458 60 A N 0.104 122.899 122.820 -0.041 0.000 1.908 60 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 60 A C 2.450 179.994 177.584 -0.066 0.000 1.181 60 A CA 1.863 53.875 52.037 -0.042 0.000 0.627 60 A CB -1.331 17.661 19.000 -0.012 0.000 0.818 60 A HN 0.418 nan 8.150 nan 0.000 0.445 61 G N -0.730 108.041 108.800 -0.048 0.000 2.421 61 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 61 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 61 G C 1.733 176.421 174.900 -0.354 0.000 1.171 61 G CA 1.072 46.161 45.100 -0.019 0.000 0.775 61 G HN 0.566 nan 8.290 nan 0.000 0.543 62 R N -0.424 119.639 120.500 -0.730 0.000 2.083 62 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 62 R C 2.733 178.710 176.300 -0.537 0.000 1.137 62 R CA 1.608 56.939 56.100 -1.282 0.000 0.951 62 R CB -0.184 29.643 30.300 -0.788 0.000 0.851 62 R HN 0.222 nan 8.270 nan 0.000 0.434 63 Q N -0.157 119.478 119.800 -0.275 0.000 2.124 63 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 63 Q C 2.057 177.999 176.000 -0.096 0.000 0.977 63 Q CA 1.627 57.347 55.803 -0.138 0.000 0.850 63 Q CB -0.328 28.358 28.738 -0.088 0.000 0.901 63 Q HN 0.461 nan 8.270 nan 0.000 0.429 64 A N 0.092 122.861 122.820 -0.086 0.000 1.940 64 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 64 A C 1.936 179.523 177.584 0.005 0.000 1.176 64 A CA 1.973 53.993 52.037 -0.028 0.000 0.631 64 A CB -0.737 18.263 19.000 0.001 0.000 0.814 64 A HN 0.485 nan 8.150 nan 0.000 0.446 65 H N -0.321 118.704 119.070 -0.075 0.000 2.357 65 H HA 0.065 4.621 4.556 -0.000 0.000 0.301 65 H C 1.708 177.046 175.328 0.016 0.000 1.082 65 H CA 1.749 57.810 56.048 0.022 0.000 1.342 65 H CB -0.234 29.625 29.762 0.161 0.000 1.389 65 H HN 0.351 nan 8.280 nan 0.000 0.511 66 L N -0.193 121.014 121.223 -0.027 0.000 2.191 66 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 66 L C 1.114 177.940 176.870 -0.074 0.000 1.103 66 L CA 1.588 56.403 54.840 -0.042 0.000 0.769 66 L CB -0.208 41.841 42.059 -0.017 0.000 0.908 66 L HN 0.419 nan 8.230 nan 0.000 0.438 67 N N -1.152 117.504 118.700 -0.073 0.000 2.236 67 N HA 0.095 4.835 4.740 -0.000 0.000 0.196 67 N C 0.747 176.218 175.510 -0.065 0.000 1.114 67 N CA -0.027 52.989 53.050 -0.057 0.000 0.859 67 N CB 0.615 39.078 38.487 -0.041 0.000 0.982 67 N HN 0.220 nan 8.380 nan 0.000 0.493 68 G N 0.019 108.758 108.800 -0.102 0.000 2.606 68 G HA2 0.057 4.017 3.960 -0.000 0.000 0.262 68 G HA3 0.057 4.017 3.960 -0.000 0.000 0.262 68 G C 0.513 175.360 174.900 -0.089 0.000 1.394 68 G CA -0.202 44.845 45.100 -0.089 0.000 1.044 68 G HN 0.050 nan 8.290 nan 0.000 0.553 69 Q N -1.118 118.634 119.800 -0.080 0.000 2.124 69 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 69 Q C 2.548 178.520 176.000 -0.047 0.000 0.977 69 Q CA 1.075 56.842 55.803 -0.061 0.000 0.850 69 Q CB -0.125 28.572 28.738 -0.068 0.000 0.901 69 Q HN 0.550 nan 8.270 nan 0.000 0.429 70 I N 0.457 120.978 120.570 -0.082 0.000 2.286 70 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 70 I C 2.453 178.616 176.117 0.077 0.000 1.104 70 I CA 0.788 62.088 61.300 -0.001 0.000 1.397 70 I CB -0.402 37.597 38.000 -0.001 0.000 1.072 70 I HN 0.098 nan 8.210 nan 0.000 0.417 71 A N 0.989 123.782 122.820 -0.046 0.000 1.902 71 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 71 A C 2.556 180.151 177.584 0.018 0.000 1.181 71 A CA 1.994 54.021 52.037 -0.017 0.000 0.623 71 A CB -0.881 18.072 19.000 -0.079 0.000 0.818 71 A HN 0.421 nan 8.150 nan 0.000 0.443 72 A N -0.189 122.635 122.820 0.006 0.000 1.877 72 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 72 A C 2.519 180.134 177.584 0.053 0.000 1.186 72 A CA 2.141 54.187 52.037 0.015 0.000 0.620 72 A CB -1.058 17.942 19.000 0.000 0.000 0.822 72 A HN 1.098 nan 8.150 nan 0.000 0.443 73 A N -0.877 122.010 122.820 0.112 0.000 1.933 73 A HA 0.170 4.490 4.320 -0.000 0.000 0.218 73 A C 1.322 179.024 177.584 0.198 0.000 1.175 73 A CA 1.195 53.361 52.037 0.217 0.000 0.628 73 A CB -0.630 18.566 19.000 0.327 0.000 0.814 73 A HN 0.545 nan 8.150 nan 0.000 0.444 77 N N 0.138 118.775 118.700 -0.104 0.000 2.197 77 N HA 0.228 4.968 4.740 -0.000 0.000 0.201 77 N C 1.623 177.029 175.510 -0.174 0.000 1.148 77 N CA 0.890 53.849 53.050 -0.153 0.000 0.883 77 N CB 0.656 38.977 38.487 -0.278 0.000 1.012 77 N HN 0.486 nan 8.380 nan 0.000 0.507 78 A N 1.429 124.156 122.820 -0.155 0.000 1.930 78 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 78 A C 2.381 179.911 177.584 -0.090 0.000 1.175 78 A CA 1.614 53.569 52.037 -0.138 0.000 0.627 78 A CB -0.516 18.422 19.000 -0.102 0.000 0.815 78 A HN 0.241 nan 8.150 nan 0.000 0.443 79 A N -0.292 122.487 122.820 -0.068 0.000 1.958 79 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 79 A C 2.331 179.887 177.584 -0.045 0.000 1.178 79 A CA 2.860 54.870 52.037 -0.046 0.000 0.642 79 A CB -1.131 17.847 19.000 -0.036 0.000 0.816 79 A HN 0.810 nan 8.150 nan 0.000 0.453 80 T N -3.786 110.734 114.554 -0.058 0.000 3.015 80 T HA 0.345 4.695 4.350 -0.000 0.000 0.250 80 T C 1.677 176.341 174.700 -0.059 0.000 1.057 80 T CA 0.564 62.635 62.100 -0.049 0.000 1.066 80 T CB -0.099 68.744 68.868 -0.042 0.000 0.959 80 T HN 0.244 nan 8.240 nan 0.000 0.488 81 L N -0.088 121.078 121.223 -0.094 0.000 2.202 81 L HA 0.426 4.765 4.340 -0.000 0.000 0.205 81 L C 0.666 177.491 176.870 -0.075 0.000 1.083 81 L CA 0.582 55.356 54.840 -0.110 0.000 0.790 81 L CB 0.016 41.950 42.059 -0.208 0.000 0.942 81 L HN 0.205 nan 8.230 nan 0.000 0.452 82 L N -1.085 120.098 121.223 -0.068 0.000 2.334 82 L HA 0.236 4.576 4.340 -0.000 0.000 0.273 82 L C 1.123 177.983 176.870 -0.017 0.000 1.013 82 L CA -0.263 54.554 54.840 -0.037 0.000 0.816 82 L CB 1.963 43.992 42.059 -0.050 0.000 1.278 82 L HN -0.004 nan 8.230 nan 0.000 0.431 83 S N -0.860 114.842 115.700 0.003 0.000 2.528 83 S HA 0.103 4.573 4.470 -0.000 0.000 0.219 83 S C 0.466 175.066 174.600 0.001 0.000 0.985 83 S CA 0.091 58.294 58.200 0.005 0.000 0.914 83 S CB -0.017 63.192 63.200 0.015 0.000 0.776 83 S HN 0.702 nan 8.310 nan 0.000 0.526 84 S N -0.120 115.580 115.700 -0.000 0.000 2.588 84 S HA 0.680 5.150 4.470 -0.000 0.000 0.269 84 S C -3.504 171.092 174.600 -0.006 0.000 1.157 84 S CA -1.466 56.733 58.200 -0.002 0.000 0.824 84 S CB 0.515 63.715 63.200 0.001 0.000 1.126 84 S HN 0.020 nan 8.310 nan 0.000 0.464 85 P HA 0.340 nan 4.420 nan 0.000 0.269 85 P C -2.625 174.675 177.300 -0.001 0.000 1.217 85 P CA -0.764 62.333 63.100 -0.007 0.000 0.783 85 P CB -0.711 30.988 31.700 -0.003 0.000 0.898 86 P HA -0.007 nan 4.420 nan 0.000 0.261 86 P C -0.371 176.935 177.300 0.009 0.000 1.183 86 P CA 0.490 63.596 63.100 0.010 0.000 0.761 86 P CB -0.107 31.608 31.700 0.025 0.000 0.785 87 N N 3.531 122.229 118.700 -0.003 0.000 2.439 87 N HA 0.232 4.972 4.740 -0.000 0.000 0.243 87 N C -0.804 174.707 175.510 0.002 0.000 1.088 87 N CA -0.220 52.830 53.050 0.000 0.000 0.940 87 N CB -0.291 38.190 38.487 -0.010 0.000 1.180 87 N HN 0.255 nan 8.380 nan 0.000 0.505 88 I N 2.224 122.815 120.570 0.035 0.000 2.354 88 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 88 I C -0.051 176.123 176.117 0.095 0.000 0.989 88 I CA -0.543 60.793 61.300 0.061 0.000 1.188 88 I CB 1.491 39.533 38.000 0.070 0.000 1.342 88 I HN 0.377 nan 8.210 nan 0.000 0.457 89 E N 6.024 126.313 120.200 0.149 0.000 2.176 89 E HA 0.382 4.731 4.350 -0.000 0.000 0.267 89 E C -1.009 175.701 176.600 0.184 0.000 0.893 89 E CA -0.986 55.522 56.400 0.179 0.000 0.761 89 E CB 1.996 31.849 29.700 0.255 0.000 1.133 89 E HN 0.395 nan 8.360 nan 0.000 0.409 90 K N 1.679 122.160 120.400 0.135 0.000 2.249 90 K HA 0.363 4.682 4.320 -0.000 0.000 0.280 90 K C -0.758 175.923 176.600 0.134 0.000 1.033 90 K CA -0.304 56.058 56.287 0.125 0.000 0.946 90 K CB 1.097 33.646 32.500 0.082 0.000 1.005 90 K HN 0.169 nan 8.250 nan 0.000 0.469 91 V N 2.675 122.679 119.914 0.150 0.000 2.709 91 V HA 0.201 4.321 4.120 -0.000 0.000 0.308 91 V C -0.453 175.719 176.094 0.130 0.000 1.062 91 V CA -0.978 61.412 62.300 0.149 0.000 0.901 91 V CB 1.906 33.856 31.823 0.212 0.000 1.003 91 V HN 0.731 nan 8.190 nan 0.000 0.425 92 E N 3.290 123.552 120.200 0.103 0.000 2.283 92 E HA 0.472 4.822 4.350 -0.000 0.000 0.278 92 E C -1.053 175.605 176.600 0.097 0.000 1.027 92 E CA -0.449 56.005 56.400 0.091 0.000 0.843 92 E CB 1.492 31.231 29.700 0.065 0.000 1.062 92 E HN 0.478 nan 8.360 nan 0.000 0.401 93 L N 5.142 126.425 121.223 0.100 0.000 2.260 93 L HA 0.153 4.493 4.340 -0.000 0.000 0.289 93 L C 1.108 178.017 176.870 0.066 0.000 1.057 93 L CA -0.199 54.700 54.840 0.099 0.000 0.811 93 L CB 0.598 42.725 42.059 0.113 0.000 1.184 93 L HN 0.591 nan 8.230 nan 0.000 0.429 94 L N 3.537 124.790 121.223 0.049 0.000 2.313 94 L HA 0.159 4.499 4.340 -0.000 0.000 0.214 94 L C 0.825 177.713 176.870 0.030 0.000 1.119 94 L CA 0.446 55.306 54.840 0.033 0.000 0.809 94 L CB -0.224 41.846 42.059 0.020 0.000 0.933 94 L HN 0.773 nan 8.230 nan 0.000 0.449 95 A N -0.730 122.111 122.820 0.033 0.000 2.583 95 A HA 0.797 5.117 4.320 -0.000 0.000 0.292 95 A C -1.760 175.847 177.584 0.037 0.000 1.045 95 A CA 0.039 52.094 52.037 0.029 0.000 0.672 95 A CB 0.976 19.985 19.000 0.014 0.000 1.283 95 A HN -0.022 nan 8.150 nan 0.000 0.419 96 A N 0.865 123.709 122.820 0.039 0.000 2.513 96 A HA 0.725 5.045 4.320 -0.000 0.000 0.296 96 A C -0.923 176.686 177.584 0.041 0.000 1.052 96 A CA -0.297 51.771 52.037 0.051 0.000 0.714 96 A CB 1.321 20.367 19.000 0.078 0.000 1.279 96 A HN 1.045 nan 8.150 nan 0.000 0.397 97 K N 2.567 122.989 120.400 0.036 0.000 2.274 97 K HA 0.743 5.062 4.320 -0.000 0.000 0.262 97 K C -1.689 174.945 176.600 0.056 0.000 0.961 97 K CA -0.497 55.810 56.287 0.034 0.000 0.833 97 K CB 0.760 33.270 32.500 0.017 0.000 1.102 97 K HN 0.587 nan 8.250 nan 0.000 0.436 98 L N 4.139 125.396 121.223 0.057 0.000 2.354 98 L HA 0.543 4.883 4.340 -0.000 0.000 0.264 98 L C -2.042 174.859 176.870 0.052 0.000 1.008 98 L CA -1.849 53.034 54.840 0.071 0.000 0.819 98 L CB 1.335 43.437 42.059 0.070 0.000 1.339 98 L HN 0.691 nan 8.230 nan 0.000 0.420 99 P HA 0.274 nan 4.420 nan 0.000 0.269 99 P C -0.121 177.196 177.300 0.028 0.000 1.209 99 P CA -0.411 62.711 63.100 0.037 0.000 0.776 99 P CB 0.471 32.193 31.700 0.036 0.000 0.876 100 A N 0.000 122.833 122.820 0.021 0.000 2.254 100 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 100 A CA 0.000 52.047 52.037 0.017 0.000 0.836 100 A CB 0.000 19.008 19.000 0.013 0.000 0.831 100 A HN 0.000 nan 8.150 nan 0.000 0.486