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 1oar_1_I DATA FIRST_RESID 14 DATA SEQUENCE PGASVKLScK ASGYTFTSYW MHWVKQRXXX XLEWIGRIDX XXXGTKYNEK DATA SEQUENCE FKSKATLTVX XXXSTAYMQL SSLXXXDSAV YYcARMWYYG TYYFDYWGQG DATA SEQUENCE TTL 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.298 177.300 -0.003 0.000 1.155 14 P CA 0.000 63.102 63.100 0.004 0.000 0.800 14 P CB 0.000 31.703 31.700 0.005 0.000 0.726 15 G N 0.816 109.612 108.800 -0.007 0.000 2.268 15 G HA2 0.035 3.994 3.960 -0.001 0.000 0.240 15 G HA3 0.035 3.994 3.960 -0.001 0.000 0.240 15 G C 0.480 175.369 174.900 -0.017 0.000 1.010 15 G CA 0.511 45.603 45.100 -0.012 0.000 0.618 15 G HN 0.981 nan 8.290 nan 0.000 0.516 16 A N -0.112 122.700 122.820 -0.015 0.000 2.272 16 A HA 0.794 5.113 4.320 -0.001 0.000 0.275 16 A C 0.572 178.139 177.584 -0.028 0.000 1.096 16 A CA 0.942 52.967 52.037 -0.020 0.000 0.822 16 A CB 0.666 19.657 19.000 -0.015 0.000 1.088 16 A HN 1.373 nan 8.150 nan 0.000 0.495 17 S N -0.761 114.918 115.700 -0.035 0.000 2.521 17 S HA 0.577 5.046 4.470 -0.001 0.000 0.295 17 S C -0.635 173.933 174.600 -0.053 0.000 1.098 17 S CA -0.477 57.694 58.200 -0.049 0.000 0.999 17 S CB 1.338 64.505 63.200 -0.054 0.000 1.034 17 S HN 1.718 nan 8.310 nan 0.000 0.483 18 V N 1.322 121.194 119.914 -0.070 0.000 2.588 18 V HA 0.659 4.778 4.120 -0.001 0.000 0.304 18 V C -0.847 175.189 176.094 -0.096 0.000 1.042 18 V CA -0.770 61.488 62.300 -0.070 0.000 0.877 18 V CB 1.643 33.429 31.823 -0.062 0.000 0.996 18 V HN 0.888 nan 8.190 nan 0.000 0.425 19 K N 6.245 126.606 120.400 -0.066 0.000 2.300 19 K HA 0.534 4.854 4.320 -0.001 0.000 0.264 19 K C -0.688 175.920 176.600 0.013 0.000 1.083 19 K CA -0.589 55.666 56.287 -0.053 0.000 0.958 19 K CB 0.598 33.066 32.500 -0.053 0.000 1.318 19 K HN 0.844 nan 8.250 nan 0.000 0.448 20 L N 2.358 123.541 121.223 -0.067 0.000 2.436 20 L HA 0.210 4.550 4.340 -0.001 0.000 0.265 20 L C 0.685 177.610 176.870 0.091 0.000 1.168 20 L CA -0.255 54.577 54.840 -0.013 0.000 0.815 20 L CB 1.186 43.180 42.059 -0.109 0.000 1.109 20 L HN 0.638 nan 8.230 nan 0.000 0.462 21 S N 0.107 115.895 115.700 0.147 0.000 2.759 21 S HA 0.703 5.172 4.470 -0.001 0.000 0.310 21 S C -0.770 173.933 174.600 0.172 0.000 1.123 21 S CA -0.843 57.372 58.200 0.026 0.000 0.959 21 S CB 2.050 65.202 63.200 -0.081 0.000 1.172 21 S HN 0.759 nan 8.310 nan 0.000 0.539 22 c N 1.105 119.699 118.600 -0.011 0.000 3.044 22 c HA 0.555 5.124 4.570 -0.001 0.000 0.382 22 c C -1.129 172.909 174.090 -0.087 0.000 1.071 22 c CA -0.467 55.856 56.329 -0.011 0.000 1.296 22 c CB -0.478 41.989 42.510 -0.072 0.000 1.730 22 c HN 1.018 nan 8.230 nan 0.000 0.513 23 K N 3.726 124.083 120.400 -0.072 0.000 2.234 23 K HA 0.726 5.046 4.320 -0.001 0.000 0.277 23 K C 0.249 176.813 176.600 -0.060 0.000 1.038 23 K CA 0.095 56.325 56.287 -0.094 0.000 0.888 23 K CB 1.404 33.860 32.500 -0.073 0.000 1.091 23 K HN 0.842 nan 8.250 nan 0.000 0.467 24 A N 2.443 125.191 122.820 -0.120 0.000 2.304 24 A HA 0.607 4.927 4.320 -0.001 0.000 0.301 24 A C -0.712 176.796 177.584 -0.127 0.000 1.132 24 A CA -0.383 51.602 52.037 -0.087 0.000 0.819 24 A CB 0.648 19.538 19.000 -0.183 0.000 1.094 24 A HN 0.737 nan 8.150 nan 0.000 0.492 25 S N -0.046 115.641 115.700 -0.021 0.000 2.542 25 S HA 0.649 5.118 4.470 -0.001 0.000 0.276 25 S C 0.081 174.717 174.600 0.060 0.000 1.148 25 S CA 0.186 58.366 58.200 -0.034 0.000 0.886 25 S CB 1.005 64.184 63.200 -0.034 0.000 1.109 25 S HN 2.633 nan 8.310 nan 0.000 0.458 26 G N 0.579 109.405 108.800 0.043 0.000 2.148 26 G HA2 0.038 3.998 3.960 -0.001 0.000 0.203 26 G HA3 0.038 3.998 3.960 -0.001 0.000 0.203 26 G C -0.390 174.635 174.900 0.207 0.000 0.993 26 G CA 0.652 45.803 45.100 0.085 0.000 0.661 26 G HN 2.275 nan 8.290 nan 0.000 0.518 27 Y N -2.118 118.182 120.300 -0.001 0.000 2.779 27 Y HA 0.677 5.226 4.550 -0.001 0.000 0.340 27 Y C -0.500 175.480 175.900 0.134 0.000 1.252 27 Y CA -0.780 57.358 58.100 0.064 0.000 1.072 27 Y CB 0.381 38.865 38.460 0.040 0.000 1.343 27 Y HN 0.198 nan 8.280 nan 0.000 0.450 28 T N 3.788 118.526 114.554 0.306 0.000 2.811 28 T HA 0.168 4.518 4.350 -0.001 0.000 0.309 28 T C 0.362 175.328 174.700 0.443 0.000 1.005 28 T CA -0.267 61.969 62.100 0.227 0.000 0.955 28 T CB 0.115 69.104 68.868 0.201 0.000 0.970 28 T HN 0.600 nan 8.240 nan 0.000 0.496 29 F N 3.987 123.930 119.950 -0.011 0.000 2.046 29 F HA -0.172 4.355 4.527 -0.001 0.000 0.297 29 F C 2.682 178.656 175.800 0.291 0.000 1.123 29 F CA 2.205 60.276 58.000 0.119 0.000 1.199 29 F CB -0.942 38.051 39.000 -0.012 0.000 0.972 29 F HN 0.592 nan 8.300 nan 0.000 0.474 30 T N -3.232 111.540 114.554 0.363 0.000 3.098 30 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 30 T C 2.122 176.903 174.700 0.136 0.000 1.145 30 T CA 1.138 63.291 62.100 0.088 0.000 1.092 30 T CB -0.626 68.329 68.868 0.146 0.000 0.908 30 T HN 0.179 nan 8.240 nan 0.000 0.526 31 S N 0.180 115.994 115.700 0.191 0.000 2.481 31 S HA 0.211 4.681 4.470 -0.001 0.000 0.231 31 S C -0.409 174.096 174.600 -0.159 0.000 0.996 31 S CA 0.153 58.337 58.200 -0.027 0.000 0.942 31 S CB -0.216 62.859 63.200 -0.208 0.000 0.768 31 S HN 0.700 nan 8.310 nan 0.000 0.520 32 Y N -1.470 119.009 120.300 0.299 0.000 2.576 32 Y HA 0.464 5.014 4.550 -0.001 0.000 0.346 32 Y C -0.200 175.926 175.900 0.377 0.000 1.018 32 Y CA -1.609 56.697 58.100 0.344 0.000 1.050 32 Y CB 0.535 39.169 38.460 0.289 0.000 1.280 32 Y HN 0.044 nan 8.280 nan 0.000 0.474 33 W N 1.526 123.053 121.300 0.379 0.000 2.030 33 W HA 0.550 5.209 4.660 -0.001 0.000 0.371 33 W C -0.428 176.154 176.519 0.104 0.000 1.456 33 W CA -1.243 56.152 57.345 0.083 0.000 1.570 33 W CB 0.548 30.012 29.460 0.007 0.000 1.249 33 W HN 0.317 nan 8.180 nan 0.000 0.677 34 M N 0.714 120.429 119.600 0.191 0.000 2.238 34 M HA 0.247 4.727 4.480 -0.001 0.000 0.278 34 M C -1.482 174.791 176.300 -0.046 0.000 1.040 34 M CA -0.164 55.201 55.300 0.108 0.000 0.969 34 M CB 1.049 33.711 32.600 0.104 0.000 1.694 34 M HN 0.382 nan 8.290 nan 0.000 0.472 35 H N 1.882 120.966 119.070 0.023 0.000 2.559 35 H HA 0.758 5.314 4.556 -0.001 0.000 0.343 35 H C -1.636 173.516 175.328 -0.292 0.000 1.209 35 H CA 0.280 56.376 56.048 0.080 0.000 1.287 35 H CB 1.247 31.271 29.762 0.438 0.000 1.650 35 H HN 0.712 nan 8.280 nan 0.000 0.567 36 W N 0.610 121.930 121.300 0.033 0.000 3.042 36 W HA 0.551 5.211 4.660 -0.001 0.000 0.337 36 W C -1.482 174.988 176.519 -0.083 0.000 1.086 36 W CA -0.487 56.822 57.345 -0.060 0.000 1.236 36 W CB 1.515 30.899 29.460 -0.127 0.000 1.381 36 W HN 0.237 nan 8.180 nan 0.000 0.472 37 V N 2.708 122.754 119.914 0.219 0.000 2.914 37 V HA 0.505 4.625 4.120 -0.001 0.000 0.314 37 V C -0.594 175.645 176.094 0.241 0.000 1.084 37 V CA -1.588 60.825 62.300 0.189 0.000 0.963 37 V CB 2.120 34.055 31.823 0.188 0.000 1.025 37 V HN 0.367 nan 8.190 nan 0.000 0.432 38 K N 2.869 123.335 120.400 0.110 0.000 2.293 38 K HA 0.464 4.784 4.320 -0.001 0.000 0.267 38 K C -0.605 176.008 176.600 0.021 0.000 1.010 38 K CA -0.422 55.843 56.287 -0.037 0.000 0.875 38 K CB 1.193 33.685 32.500 -0.014 0.000 1.106 38 K HN 0.784 nan 8.250 nan 0.000 0.450 39 Q N 4.969 124.772 119.800 0.005 0.000 2.314 39 Q HA 0.304 4.643 4.340 -0.001 0.000 0.259 39 Q C -0.917 175.084 176.000 0.002 0.000 0.951 39 Q CA -0.596 55.261 55.803 0.091 0.000 0.909 39 Q CB 1.141 30.057 28.738 0.297 0.000 1.236 39 Q HN 0.593 nan 8.270 nan 0.000 0.444 46 E N 0.645 120.947 120.200 0.169 0.000 2.278 46 E HA 0.214 4.564 4.350 -0.001 0.000 0.272 46 E C -1.934 174.783 176.600 0.194 0.000 0.890 46 E CA -0.626 55.895 56.400 0.202 0.000 0.770 46 E CB 2.343 32.172 29.700 0.215 0.000 1.212 46 E HN 0.412 nan 8.360 nan 0.000 0.415 47 W N 5.636 126.972 121.300 0.061 0.000 2.345 47 W HA 0.267 4.926 4.660 -0.000 0.000 0.308 47 W C -0.066 176.405 176.519 -0.081 0.000 1.273 47 W CA -0.076 57.294 57.345 0.042 0.000 1.243 47 W CB 0.398 29.933 29.460 0.125 0.000 1.260 47 W HN 0.656 nan 8.180 nan 0.000 0.509 48 I N 4.258 124.433 120.570 -0.657 0.000 2.556 48 I HA 0.368 4.537 4.170 -0.001 0.000 0.251 48 I C 1.520 177.124 176.117 -0.855 0.000 1.105 48 I CA 1.312 62.091 61.300 -0.869 0.000 1.436 48 I CB -0.528 37.032 38.000 -0.734 0.000 1.139 48 I HN 0.542 nan 8.210 nan 0.000 0.438 49 G N -0.131 107.884 108.800 -1.307 0.000 2.320 49 G HA2 0.545 4.505 3.960 -0.001 0.000 0.296 49 G HA3 0.545 4.505 3.960 -0.001 0.000 0.296 49 G C -1.561 172.834 174.900 -0.841 0.000 1.306 49 G CA -0.783 43.460 45.100 -1.428 0.000 0.836 49 G HN 0.230 nan 8.290 nan 0.000 0.517 50 R N -1.377 118.778 120.500 -0.576 0.000 2.799 50 R HA 0.889 5.229 4.340 -0.001 0.000 0.270 50 R C -1.464 174.546 176.300 -0.484 0.000 1.010 50 R CA -0.961 54.893 56.100 -0.411 0.000 0.916 50 R CB 1.952 31.941 30.300 -0.518 0.000 1.228 50 R HN 1.009 nan 8.270 nan 0.000 0.469 51 I N 0.382 120.697 120.570 -0.425 0.000 2.913 51 I HA 0.379 4.548 4.170 -0.001 0.000 0.302 51 I C -1.305 174.562 176.117 -0.416 0.000 1.246 51 I CA -0.880 60.194 61.300 -0.376 0.000 1.010 51 I CB 2.409 40.309 38.000 -0.166 0.000 1.259 51 I HN 0.847 nan 8.210 nan 0.000 0.434 58 T N -0.982 113.447 114.554 -0.208 0.000 2.909 58 T HA 0.788 5.138 4.350 -0.001 0.000 0.299 58 T C -1.076 173.437 174.700 -0.311 0.000 1.073 58 T CA -0.925 60.980 62.100 -0.325 0.000 0.999 58 T CB 2.527 71.205 68.868 -0.316 0.000 1.098 58 T HN 0.442 nan 8.240 nan 0.000 0.477 59 K N 2.249 122.386 120.400 -0.438 0.000 2.345 59 K HA 0.487 4.807 4.320 -0.001 0.000 0.255 59 K C -1.521 174.827 176.600 -0.420 0.000 0.934 59 K CA -0.676 55.474 56.287 -0.228 0.000 0.801 59 K CB 2.089 34.557 32.500 -0.053 0.000 1.137 59 K HN 0.672 nan 8.250 nan 0.000 0.424 60 Y N 0.443 120.692 120.300 -0.085 0.000 2.509 60 Y HA 0.204 4.753 4.550 -0.001 0.000 0.341 60 Y C 0.467 176.354 175.900 -0.022 0.000 1.038 60 Y CA -1.025 56.977 58.100 -0.163 0.000 1.089 60 Y CB 1.437 39.846 38.460 -0.085 0.000 1.241 60 Y HN 0.542 nan 8.280 nan 0.000 0.468 61 N N 1.361 120.133 118.700 0.121 0.000 2.458 61 N HA -0.002 4.738 4.740 -0.001 0.000 0.270 61 N C 0.560 176.237 175.510 0.279 0.000 1.102 61 N CA -0.104 53.132 53.050 0.309 0.000 0.967 61 N CB 1.207 39.928 38.487 0.390 0.000 1.078 61 N HN 0.702 nan 8.380 nan 0.000 0.471 62 E N 2.507 122.837 120.200 0.217 0.000 2.492 62 E HA -0.197 4.153 4.350 -0.001 0.000 0.204 62 E C 0.942 177.582 176.600 0.067 0.000 1.073 62 E CA 1.147 57.621 56.400 0.123 0.000 0.887 62 E CB -0.039 29.719 29.700 0.097 0.000 0.813 62 E HN 0.721 nan 8.360 nan 0.000 0.562 63 K N -1.335 119.123 120.400 0.097 0.000 2.360 63 K HA 0.078 4.398 4.320 -0.001 0.000 0.196 63 K C 0.209 176.564 176.600 -0.409 0.000 1.049 63 K CA 0.201 56.407 56.287 -0.135 0.000 1.049 63 K CB 0.238 32.652 32.500 -0.143 0.000 0.881 63 K HN 0.104 nan 8.250 nan 0.000 0.542 64 F N 0.397 120.364 119.950 0.028 0.000 2.772 64 F HA 0.369 4.895 4.527 -0.001 0.000 0.316 64 F C 1.440 177.208 175.800 -0.054 0.000 1.114 64 F CA -0.681 57.324 58.000 0.007 0.000 1.191 64 F CB 0.732 39.751 39.000 0.032 0.000 1.065 64 F HN -0.149 nan 8.300 nan 0.000 0.534 65 K N 0.047 120.453 120.400 0.010 0.000 2.026 65 K HA -0.070 4.250 4.320 -0.001 0.000 0.208 65 K C 1.471 177.915 176.600 -0.259 0.000 1.048 65 K CA 1.203 57.346 56.287 -0.240 0.000 0.929 65 K CB -0.153 32.239 32.500 -0.179 0.000 0.713 65 K HN 0.013 nan 8.250 nan 0.000 0.439 66 S N 0.046 115.657 115.700 -0.150 0.000 2.582 66 S HA 0.077 4.547 4.470 -0.001 0.000 0.249 66 S C 0.460 175.003 174.600 -0.096 0.000 1.072 66 S CA -0.002 58.120 58.200 -0.129 0.000 1.115 66 S CB 0.207 63.344 63.200 -0.104 0.000 0.790 66 S HN 0.226 nan 8.310 nan 0.000 0.459 67 K N 0.552 120.909 120.400 -0.071 0.000 2.868 67 K HA 0.508 4.827 4.320 -0.001 0.000 0.197 67 K C 0.233 176.827 176.600 -0.010 0.000 1.543 67 K CA 0.622 56.895 56.287 -0.023 0.000 1.212 67 K CB 0.028 32.535 32.500 0.013 0.000 1.840 67 K HN 0.155 nan 8.250 nan 0.000 0.571 68 A N 0.040 122.876 122.820 0.026 0.000 2.299 68 A HA 0.749 5.069 4.320 -0.001 0.000 0.332 68 A C -1.087 176.482 177.584 -0.025 0.000 1.131 68 A CA -0.399 51.627 52.037 -0.018 0.000 0.844 68 A CB 1.450 20.448 19.000 -0.003 0.000 1.251 68 A HN 0.171 nan 8.150 nan 0.000 0.486 69 T N 2.071 116.594 114.554 -0.052 0.000 3.187 69 T HA 0.411 4.760 4.350 -0.001 0.000 0.328 69 T C -0.532 174.146 174.700 -0.036 0.000 0.951 69 T CA -0.237 61.866 62.100 0.005 0.000 1.049 69 T CB -0.007 68.828 68.868 -0.055 0.000 1.015 69 T HN 0.513 nan 8.240 nan 0.000 0.461 70 L N 2.949 124.182 121.223 0.018 0.000 2.395 70 L HA 0.791 5.131 4.340 -0.001 0.000 0.269 70 L C 1.082 177.965 176.870 0.022 0.000 1.133 70 L CA -0.585 54.198 54.840 -0.095 0.000 0.812 70 L CB 0.566 42.530 42.059 -0.158 0.000 1.125 70 L HN 0.729 nan 8.230 nan 0.000 0.452 71 T N -0.842 113.764 114.554 0.087 0.000 2.647 71 T HA 0.801 5.151 4.350 -0.001 0.000 0.295 71 T C -0.614 174.236 174.700 0.249 0.000 1.126 71 T CA -0.633 61.551 62.100 0.141 0.000 1.040 71 T CB 1.757 70.695 68.868 0.117 0.000 1.472 71 T HN 0.308 nan 8.240 nan 0.000 0.500 78 T N 1.567 115.803 114.554 -0.529 0.000 2.991 78 T HA 0.799 5.148 4.350 -0.001 0.000 0.303 78 T C -0.177 174.394 174.700 -0.215 0.000 1.015 78 T CA -0.491 61.410 62.100 -0.332 0.000 1.007 78 T CB 1.813 70.543 68.868 -0.230 0.000 1.034 78 T HN 0.688 nan 8.240 nan 0.000 0.446 79 A N 2.603 125.335 122.820 -0.148 0.000 2.299 79 A HA 0.961 5.280 4.320 -0.001 0.000 0.332 79 A C -1.594 175.886 177.584 -0.173 0.000 1.131 79 A CA -0.683 51.424 52.037 0.115 0.000 0.844 79 A CB 0.893 20.137 19.000 0.407 0.000 1.251 79 A HN 0.790 nan 8.150 nan 0.000 0.486 80 Y N -0.922 119.530 120.300 0.254 0.000 2.562 80 Y HA 0.636 5.185 4.550 -0.001 0.000 0.345 80 Y C -0.209 175.520 175.900 -0.286 0.000 1.045 80 Y CA -0.624 57.499 58.100 0.039 0.000 1.028 80 Y CB 2.400 40.855 38.460 -0.009 0.000 1.297 80 Y HN 0.649 nan 8.280 nan 0.000 0.463 81 M N 3.415 122.759 119.600 -0.426 0.000 2.122 81 M HA 0.309 4.788 4.480 -0.001 0.000 0.269 81 M C -1.816 174.219 176.300 -0.441 0.000 0.954 81 M CA -0.379 54.462 55.300 -0.765 0.000 0.998 81 M CB 1.491 33.024 32.600 -1.779 0.000 1.755 81 M HN 0.881 nan 8.290 nan 0.000 0.459 82 Q N 4.077 123.712 119.800 -0.274 0.000 2.261 82 Q HA 0.549 4.888 4.340 -0.001 0.000 0.252 82 Q C -1.776 174.109 176.000 -0.192 0.000 0.915 82 Q CA -0.385 55.302 55.803 -0.193 0.000 0.915 82 Q CB 1.374 30.035 28.738 -0.129 0.000 1.204 82 Q HN 0.814 nan 8.270 nan 0.000 0.421 83 L N 3.453 124.573 121.223 -0.171 0.000 2.345 83 L HA 0.361 4.700 4.340 -0.001 0.000 0.274 83 L C -0.628 176.190 176.870 -0.088 0.000 0.999 83 L CA -0.463 54.295 54.840 -0.136 0.000 0.849 83 L CB 1.733 43.686 42.059 -0.176 0.000 1.220 83 L HN 0.667 nan 8.230 nan 0.000 0.422 84 S N 0.174 115.832 115.700 -0.070 0.000 2.654 84 S HA 0.446 4.916 4.470 -0.001 0.000 0.283 84 S C 0.496 175.071 174.600 -0.042 0.000 1.180 84 S CA -0.656 57.510 58.200 -0.057 0.000 1.021 84 S CB 1.495 64.658 63.200 -0.061 0.000 1.018 84 S HN 0.636 nan 8.310 nan 0.000 0.532 85 S N -0.401 115.277 115.700 -0.037 0.000 3.550 85 S HA -0.158 4.311 4.470 -0.001 0.000 0.372 85 S C 0.276 174.865 174.600 -0.019 0.000 0.966 85 S CA 0.206 58.389 58.200 -0.028 0.000 1.229 85 S CB -2.308 60.872 63.200 -0.033 0.000 0.917 85 S HN 0.619 nan 8.310 nan 0.000 0.496 91 S N 1.077 116.879 115.700 0.170 0.000 2.420 91 S HA 0.819 5.289 4.470 -0.001 0.000 0.313 91 S C 0.059 174.707 174.600 0.081 0.000 1.079 91 S CA -0.227 58.057 58.200 0.140 0.000 1.104 91 S CB 1.896 65.147 63.200 0.086 0.000 0.969 91 S HN 0.492 nan 8.310 nan 0.000 0.471 92 A N 2.544 125.393 122.820 0.048 0.000 2.361 92 A HA 0.572 4.892 4.320 -0.001 0.000 0.297 92 A C -1.291 176.150 177.584 -0.238 0.000 1.036 92 A CA -0.870 51.098 52.037 -0.116 0.000 0.589 92 A CB 0.103 18.989 19.000 -0.191 0.000 1.418 92 A HN 0.584 nan 8.150 nan 0.000 0.539 93 V N 0.090 119.849 119.914 -0.258 0.000 2.583 93 V HA 0.513 4.632 4.120 -0.001 0.000 0.287 93 V C -0.836 174.971 176.094 -0.478 0.000 1.051 93 V CA 0.025 62.162 62.300 -0.272 0.000 1.010 93 V CB 0.130 31.839 31.823 -0.190 0.000 0.988 93 V HN 0.640 nan 8.190 nan 0.000 0.478 94 Y N 3.404 123.605 120.300 -0.165 0.000 2.341 94 Y HA 0.672 5.222 4.550 -0.001 0.000 0.338 94 Y C -0.392 175.436 175.900 -0.120 0.000 0.965 94 Y CA -0.607 57.485 58.100 -0.014 0.000 1.108 94 Y CB 1.633 40.161 38.460 0.113 0.000 1.180 94 Y HN 0.560 nan 8.280 nan 0.000 0.458 95 Y N 1.353 121.819 120.300 0.277 0.000 2.549 95 Y HA 0.614 5.164 4.550 -0.001 0.000 0.339 95 Y C -0.115 175.647 175.900 -0.231 0.000 1.053 95 Y CA -1.335 56.815 58.100 0.082 0.000 1.105 95 Y CB 1.652 40.196 38.460 0.140 0.000 1.258 95 Y HN 0.682 nan 8.280 nan 0.000 0.478 96 c N 0.739 119.134 118.600 -0.341 0.000 2.369 96 c HA 0.989 5.559 4.570 -0.001 0.000 0.322 96 c C -0.443 173.303 174.090 -0.573 0.000 1.258 96 c CA -0.761 55.057 56.329 -0.853 0.000 1.487 96 c CB -0.191 41.576 42.510 -1.238 0.000 2.165 96 c HN 0.981 nan 8.230 nan 0.000 0.483 97 A N 4.724 127.171 122.820 -0.622 0.000 2.374 97 A HA 0.867 5.187 4.320 -0.001 0.000 0.305 97 A C -0.138 177.434 177.584 -0.020 0.000 1.053 97 A CA -0.730 50.962 52.037 -0.575 0.000 0.726 97 A CB 0.909 18.944 19.000 -1.609 0.000 1.229 97 A HN 1.164 nan 8.150 nan 0.000 0.431 98 R N 1.927 122.493 120.500 0.110 0.000 2.531 98 R HA 0.702 5.042 4.340 -0.001 0.000 0.273 98 R C -0.466 176.074 176.300 0.401 0.000 1.070 98 R CA -0.346 55.913 56.100 0.265 0.000 1.112 98 R CB 0.792 31.154 30.300 0.104 0.000 1.049 98 R HN 0.690 nan 8.270 nan 0.000 0.508 99 M N 4.012 123.894 119.600 0.470 0.000 2.259 99 M HA 0.267 4.747 4.480 -0.001 0.000 0.304 99 M C -1.723 174.784 176.300 0.345 0.000 1.019 99 M CA -0.758 54.751 55.300 0.348 0.000 0.922 99 M CB 1.653 34.519 32.600 0.444 0.000 1.600 99 M HN 0.779 nan 8.290 nan 0.000 0.433 100 W N 7.486 128.705 121.300 -0.134 0.000 2.335 100 W HA 0.219 4.879 4.660 -0.001 0.000 0.306 100 W C -1.400 174.832 176.519 -0.478 0.000 1.216 100 W CA -0.339 56.852 57.345 -0.257 0.000 1.237 100 W CB 0.378 29.517 29.460 -0.535 0.000 1.243 100 W HN 0.881 nan 8.180 nan 0.000 0.493 101 Y N 3.945 123.864 120.300 -0.636 0.000 2.612 101 Y HA 0.288 4.838 4.550 -0.001 0.000 0.250 101 Y C -0.567 174.787 175.900 -0.910 0.000 1.175 101 Y CA -0.896 56.678 58.100 -0.877 0.000 1.205 101 Y CB -1.044 36.614 38.460 -1.336 0.000 1.201 101 Y HN 0.147 nan 8.280 nan 0.000 0.532 102 Y N 2.313 121.834 120.300 -1.297 0.000 2.594 102 Y HA 0.507 5.057 4.550 -0.001 0.000 0.344 102 Y C 1.328 177.055 175.900 -0.288 0.000 1.185 102 Y CA -0.515 57.051 58.100 -0.890 0.000 1.565 102 Y CB 0.537 38.270 38.460 -1.211 0.000 1.415 102 Y HN 0.512 nan 8.280 nan 0.000 0.488 103 G N 0.779 109.457 108.800 -0.205 0.000 2.157 103 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.239 103 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.239 103 G C 0.159 174.999 174.900 -0.101 0.000 0.982 103 G CA 0.144 45.193 45.100 -0.086 0.000 0.650 103 G HN 0.850 nan 8.290 nan 0.000 0.527 104 T N -1.610 112.782 114.554 -0.271 0.000 2.820 104 T HA 0.458 4.807 4.350 -0.001 0.000 0.326 104 T C -2.129 172.307 174.700 -0.440 0.000 1.856 104 T CA -0.432 61.517 62.100 -0.253 0.000 1.023 104 T CB 0.553 69.471 68.868 0.083 0.000 1.810 104 T HN 0.768 nan 8.240 nan 0.000 0.514 105 Y N 3.251 123.578 120.300 0.045 0.000 2.376 105 Y HA 0.668 5.218 4.550 -0.001 0.000 0.326 105 Y C -0.414 175.469 175.900 -0.029 0.000 0.970 105 Y CA -0.818 57.246 58.100 -0.060 0.000 1.248 105 Y CB 1.166 39.592 38.460 -0.057 0.000 1.117 105 Y HN 0.657 nan 8.280 nan 0.000 0.476 106 Y N 0.185 120.517 120.300 0.052 0.000 2.544 106 Y HA 0.754 5.304 4.550 -0.001 0.000 0.342 106 Y C -1.824 174.050 175.900 -0.042 0.000 1.062 106 Y CA -2.894 55.188 58.100 -0.030 0.000 1.023 106 Y CB 0.733 39.205 38.460 0.020 0.000 1.308 106 Y HN 0.291 nan 8.280 nan 0.000 0.457 107 F N 2.521 122.717 119.950 0.409 0.000 2.371 107 F HA 0.420 4.947 4.527 -0.001 0.000 0.329 107 F C 0.505 176.562 175.800 0.428 0.000 1.107 107 F CA 0.165 58.384 58.000 0.365 0.000 1.137 107 F CB 1.183 40.431 39.000 0.413 0.000 1.214 107 F HN 0.760 nan 8.300 nan 0.000 0.536 108 D N -0.664 120.067 120.400 0.552 0.000 2.973 108 D HA 0.083 4.723 4.640 -0.001 0.000 0.187 108 D C -0.743 175.696 176.300 0.232 0.000 1.467 108 D CA -0.071 54.117 54.000 0.313 0.000 1.515 108 D CB -0.718 40.219 40.800 0.228 0.000 1.182 108 D HN 0.289 nan 8.370 nan 0.000 0.213 109 Y N -0.215 120.205 120.300 0.200 0.000 2.442 109 Y HA 0.342 4.891 4.550 -0.001 0.000 0.330 109 Y C -0.136 175.913 175.900 0.248 0.000 1.129 109 Y CA -0.104 58.098 58.100 0.171 0.000 1.365 109 Y CB 0.469 38.938 38.460 0.015 0.000 1.233 109 Y HN 0.114 nan 8.280 nan 0.000 0.529 110 W N 1.030 122.397 121.300 0.112 0.000 2.706 110 W HA 0.619 5.279 4.660 -0.001 0.000 0.346 110 W C 0.161 176.741 176.519 0.102 0.000 1.071 110 W CA -1.196 56.184 57.345 0.057 0.000 1.206 110 W CB 1.585 31.013 29.460 -0.053 0.000 1.413 110 W HN 0.634 nan 8.180 nan 0.000 0.542 111 G N 1.529 110.498 108.800 0.281 0.000 2.476 111 G HA2 0.204 4.163 3.960 -0.001 0.000 0.269 111 G HA3 0.204 4.163 3.960 -0.001 0.000 0.269 111 G C 0.697 175.831 174.900 0.390 0.000 1.195 111 G CA -0.385 44.858 45.100 0.237 0.000 0.843 111 G HN 0.560 nan 8.290 nan 0.000 0.545 112 Q N 0.859 120.812 119.800 0.254 0.000 2.226 112 Q HA 0.134 4.474 4.340 -0.001 0.000 0.204 112 Q C 0.913 177.040 176.000 0.211 0.000 0.975 112 Q CA 1.407 57.357 55.803 0.245 0.000 0.866 112 Q CB -0.372 28.449 28.738 0.138 0.000 0.915 112 Q HN 1.784 nan 8.270 nan 0.000 0.440 113 G N -0.524 108.292 108.800 0.028 0.000 2.555 113 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.686 113 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.686 113 G C -0.975 173.823 174.900 -0.170 0.000 1.275 113 G CA -0.295 44.545 45.100 -0.432 0.000 0.871 113 G HN 0.271 nan 8.290 nan 0.000 0.603 114 T N 0.785 115.252 114.554 -0.145 0.000 2.912 114 T HA 0.725 5.074 4.350 -0.001 0.000 0.299 114 T C -0.123 174.602 174.700 0.041 0.000 1.052 114 T CA -0.057 62.051 62.100 0.014 0.000 0.996 114 T CB 1.844 70.780 68.868 0.113 0.000 1.070 114 T HN 0.854 nan 8.240 nan 0.000 0.465 115 T N 3.618 118.201 114.554 0.049 0.000 2.767 115 T HA 0.682 5.031 4.350 -0.001 0.000 0.284 115 T C -0.456 174.307 174.700 0.106 0.000 0.973 115 T CA -0.617 61.519 62.100 0.061 0.000 0.996 115 T CB 0.810 69.696 68.868 0.031 0.000 0.927 115 T HN 0.482 nan 8.240 nan 0.000 0.456 116 L N 0.000 121.314 121.223 0.151 0.000 2.949 116 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 116 L CA 0.000 54.931 54.840 0.152 0.000 0.813 116 L CB 0.000 42.186 42.059 0.212 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502