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 1uri_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYNLKEM VVDKScKQFT VHLKHVGKMA KVAMGHNWVL DATA SEQUENCE TKEADKQGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM QKGTLKLSN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 2 Q N -0.145 119.639 119.800 -0.026 0.000 2.341 2 Q HA -0.349 3.975 4.340 -0.026 0.000 0.431 2 Q C 0.703 176.691 176.000 -0.020 0.000 0.591 2 Q CA 2.393 58.183 55.803 -0.022 0.000 0.966 2 Q CB -1.725 26.988 28.738 -0.042 0.000 2.454 2 Q HN 1.382 nan 8.270 nan 0.000 0.956 3 c N 2.983 121.525 118.600 -0.096 0.000 2.306 3 c HA 0.488 5.042 4.570 -0.026 0.000 0.341 3 c C -0.453 173.230 174.090 -0.678 0.000 1.381 3 c CA 0.156 56.394 56.329 -0.151 0.000 1.784 3 c CB -2.025 40.435 42.510 -0.083 0.000 2.555 3 c HN 0.465 nan 8.230 nan 0.000 0.565 4 E N -0.172 119.590 120.200 -0.731 0.000 2.407 4 E HA 0.781 5.115 4.350 -0.026 0.000 0.279 4 E C -1.388 174.866 176.600 -0.576 0.000 1.012 4 E CA -0.723 55.101 56.400 -0.960 0.000 0.800 4 E CB 1.867 31.273 29.700 -0.489 0.000 1.276 4 E HN 0.119 nan 8.360 nan 0.000 0.452 5 A N 0.937 123.447 122.820 -0.518 0.000 2.587 5 A HA 0.765 5.069 4.320 -0.026 0.000 0.293 5 A C -1.097 176.389 177.584 -0.163 0.000 1.087 5 A CA -0.673 51.260 52.037 -0.174 0.000 0.692 5 A CB 2.275 21.286 19.000 0.017 0.000 1.291 5 A HN 0.471 nan 8.150 nan 0.000 0.407 6 T N 1.189 115.705 114.554 -0.063 0.000 2.841 6 T HA 0.653 4.987 4.350 -0.026 0.000 0.283 6 T C -0.821 173.827 174.700 -0.086 0.000 1.000 6 T CA -0.113 61.963 62.100 -0.041 0.000 0.977 6 T CB 1.080 69.957 68.868 0.016 0.000 0.979 6 T HN 0.687 nan 8.240 nan 0.000 0.446 7 I N 1.805 122.299 120.570 -0.127 0.000 2.647 7 I HA 0.491 4.645 4.170 -0.026 0.000 0.295 7 I C -1.023 175.082 176.117 -0.020 0.000 1.078 7 I CA -0.699 60.534 61.300 -0.112 0.000 1.048 7 I CB 1.932 39.748 38.000 -0.305 0.000 1.239 7 I HN 0.566 nan 8.210 nan 0.000 0.421 8 E N 4.845 125.074 120.200 0.050 0.000 2.183 8 E HA 0.467 4.801 4.350 -0.026 0.000 0.271 8 E C -1.167 175.506 176.600 0.122 0.000 0.919 8 E CA -0.720 55.724 56.400 0.074 0.000 0.781 8 E CB 2.026 31.759 29.700 0.054 0.000 1.140 8 E HN 0.613 nan 8.360 nan 0.000 0.402 9 S N 2.196 117.922 115.700 0.044 0.000 2.536 9 S HA 0.596 5.051 4.470 -0.026 0.000 0.298 9 S C -0.382 174.084 174.600 -0.222 0.000 1.083 9 S CA -1.033 57.065 58.200 -0.169 0.000 0.995 9 S CB 1.408 64.392 63.200 -0.360 0.000 1.058 9 S HN 0.617 nan 8.310 nan 0.000 0.488 10 N N -0.085 118.473 118.700 -0.237 0.000 3.283 10 N HA 0.408 5.132 4.740 -0.026 0.000 0.338 10 N C -0.804 174.714 175.510 0.013 0.000 1.517 10 N CA -0.939 52.067 53.050 -0.073 0.000 0.733 10 N CB -0.346 38.132 38.487 -0.015 0.000 1.797 10 N HN 0.402 nan 8.380 nan 0.000 0.637 11 D N -0.816 119.639 120.400 0.091 0.000 2.352 11 D HA 0.169 4.794 4.640 -0.026 0.000 0.232 11 D C 0.401 176.721 176.300 0.034 0.000 1.055 11 D CA 0.406 54.470 54.000 0.106 0.000 0.891 11 D CB -0.195 40.663 40.800 0.096 0.000 0.897 11 D HN 0.627 nan 8.370 nan 0.000 0.529 12 A N -0.102 122.712 122.820 -0.009 0.000 2.465 12 A HA 0.264 4.569 4.320 -0.026 0.000 0.255 12 A C 1.128 178.648 177.584 -0.106 0.000 1.274 12 A CA -0.252 51.756 52.037 -0.048 0.000 0.920 12 A CB -0.323 18.652 19.000 -0.042 0.000 1.033 12 A HN 0.171 nan 8.150 nan 0.000 0.516 13 M N -0.393 119.130 119.600 -0.129 0.000 2.297 13 M HA -0.213 4.252 4.480 -0.026 0.000 0.200 13 M C -1.053 175.057 176.300 -0.316 0.000 0.414 13 M CA 0.831 55.977 55.300 -0.256 0.000 0.449 13 M CB -1.474 30.914 32.600 -0.352 0.000 1.436 13 M HN 0.601 nan 8.290 nan 0.000 0.912 14 Q N 0.190 119.803 119.800 -0.312 0.000 2.394 14 Q HA 0.621 4.945 4.340 -0.026 0.000 0.273 14 Q C -1.502 174.360 176.000 -0.229 0.000 1.089 14 Q CA -0.775 54.893 55.803 -0.225 0.000 0.812 14 Q CB 1.730 30.410 28.738 -0.097 0.000 1.353 14 Q HN 0.338 nan 8.270 nan 0.000 0.438 15 Y N 0.729 121.012 120.300 -0.029 0.000 2.361 15 Y HA 0.134 4.666 4.550 -0.031 0.000 0.332 15 Y C 1.132 177.058 175.900 0.044 0.000 1.101 15 Y CA -1.074 57.043 58.100 0.029 0.000 1.137 15 Y CB 0.979 39.547 38.460 0.180 0.000 1.207 15 Y HN 0.747 nan 8.280 nan 0.000 0.463 16 N N 1.114 119.941 118.700 0.211 0.000 2.515 16 N HA 0.037 4.761 4.740 -0.026 0.000 0.185 16 N C -0.758 174.838 175.510 0.144 0.000 1.109 16 N CA 0.497 53.626 53.050 0.132 0.000 0.903 16 N CB 0.172 38.710 38.487 0.085 0.000 0.969 16 N HN 0.404 nan 8.380 nan 0.000 0.450 17 L N 0.486 121.828 121.223 0.198 0.000 2.356 17 L HA 0.401 4.725 4.340 -0.026 0.000 0.277 17 L C 0.286 177.332 176.870 0.293 0.000 0.996 17 L CA -0.926 54.031 54.840 0.194 0.000 0.822 17 L CB 2.041 44.192 42.059 0.154 0.000 1.256 17 L HN -0.042 nan 8.230 nan 0.000 0.413 18 K N 1.186 121.717 120.400 0.218 0.000 2.361 18 K HA 0.284 4.588 4.320 -0.026 0.000 0.194 18 K C -0.041 176.664 176.600 0.175 0.000 1.032 18 K CA 0.397 56.795 56.287 0.184 0.000 1.048 18 K CB 0.701 33.263 32.500 0.104 0.000 0.842 18 K HN 0.553 nan 8.250 nan 0.000 0.526 19 E N 0.107 120.447 120.200 0.233 0.000 2.331 19 E HA 0.419 4.753 4.350 -0.026 0.000 0.275 19 E C -1.048 175.714 176.600 0.269 0.000 0.895 19 E CA -0.358 56.179 56.400 0.228 0.000 0.753 19 E CB 2.298 32.078 29.700 0.132 0.000 1.216 19 E HN -0.103 nan 8.360 nan 0.000 0.434 20 M N 2.007 121.787 119.600 0.300 0.000 2.457 20 M HA 0.447 4.912 4.480 -0.026 0.000 0.300 20 M C -1.205 175.156 176.300 0.101 0.000 1.141 20 M CA -0.961 54.452 55.300 0.188 0.000 0.901 20 M CB 2.478 35.181 32.600 0.171 0.000 1.687 20 M HN 0.155 nan 8.290 nan 0.000 0.449 21 V N 3.275 123.212 119.914 0.039 0.000 2.444 21 V HA 0.422 4.527 4.120 -0.026 0.000 0.294 21 V C -0.486 175.537 176.094 -0.118 0.000 1.022 21 V CA -0.872 61.422 62.300 -0.010 0.000 0.850 21 V CB 1.811 33.653 31.823 0.033 0.000 0.992 21 V HN 0.603 nan 8.190 nan 0.000 0.426 22 V N 3.781 123.547 119.914 -0.247 0.000 2.385 22 V HA 0.207 4.311 4.120 -0.026 0.000 0.269 22 V C 0.217 176.253 176.094 -0.097 0.000 1.043 22 V CA -0.290 61.768 62.300 -0.404 0.000 0.906 22 V CB 1.399 32.908 31.823 -0.523 0.000 0.995 22 V HN 0.997 nan 8.190 nan 0.000 0.467 23 D N 3.713 124.125 120.400 0.020 0.000 2.414 23 D HA 0.098 4.723 4.640 -0.026 0.000 0.242 23 D C 1.147 177.459 176.300 0.020 0.000 1.129 23 D CA 0.012 54.032 54.000 0.033 0.000 0.885 23 D CB 0.874 41.709 40.800 0.059 0.000 1.198 23 D HN 0.458 nan 8.370 nan 0.000 0.437 24 K N 0.888 121.298 120.400 0.016 0.000 2.442 24 K HA -0.084 4.220 4.320 -0.026 0.000 0.198 24 K C 1.538 178.147 176.600 0.015 0.000 1.042 24 K CA 0.802 57.098 56.287 0.014 0.000 0.958 24 K CB 0.013 32.523 32.500 0.017 0.000 0.766 24 K HN 0.445 nan 8.250 nan 0.000 0.474 25 S N -0.324 115.386 115.700 0.017 0.000 2.603 25 S HA 0.010 4.464 4.470 -0.026 0.000 0.220 25 S C 0.790 175.397 174.600 0.011 0.000 0.967 25 S CA -0.406 57.802 58.200 0.013 0.000 0.920 25 S CB -0.380 62.828 63.200 0.012 0.000 0.773 25 S HN 0.118 nan 8.310 nan 0.000 0.529 26 c N 2.913 121.525 118.600 0.019 0.000 2.499 26 c HA 0.520 5.075 4.570 -0.026 0.000 0.386 26 c C 1.591 175.679 174.090 -0.003 0.000 1.293 26 c CA -0.551 55.788 56.329 0.018 0.000 1.884 26 c CB 0.802 43.352 42.510 0.068 0.000 2.509 26 c HN 0.552 nan 8.230 nan 0.000 0.566 27 K N 1.896 122.286 120.400 -0.017 0.000 2.242 27 K HA 0.093 4.398 4.320 -0.026 0.000 0.200 27 K C 0.491 177.060 176.600 -0.051 0.000 1.050 27 K CA 1.440 57.712 56.287 -0.024 0.000 0.981 27 K CB 0.138 32.627 32.500 -0.018 0.000 0.795 27 K HN 0.841 nan 8.250 nan 0.000 0.477 28 Q N -0.791 118.962 119.800 -0.078 0.000 2.387 28 Q HA 0.424 4.748 4.340 -0.026 0.000 0.273 28 Q C -1.474 174.419 176.000 -0.179 0.000 1.089 28 Q CA -0.978 54.738 55.803 -0.146 0.000 0.824 28 Q CB 2.066 30.725 28.738 -0.132 0.000 1.367 28 Q HN 0.069 nan 8.270 nan 0.000 0.443 29 F N 0.185 119.785 119.950 -0.583 0.000 2.565 29 F HA 0.517 5.028 4.527 -0.026 0.000 0.313 29 F C -0.951 174.499 175.800 -0.583 0.000 1.091 29 F CA -0.315 57.331 58.000 -0.590 0.000 0.915 29 F CB 2.226 40.787 39.000 -0.732 0.000 1.208 29 F HN 0.349 nan 8.300 nan 0.000 0.453 30 T N 4.833 118.861 114.554 -0.878 0.000 2.812 30 T HA 0.596 4.930 4.350 -0.026 0.000 0.282 30 T C -1.143 173.047 174.700 -0.851 0.000 0.990 30 T CA -0.562 61.133 62.100 -0.675 0.000 0.960 30 T CB 1.516 70.041 68.868 -0.571 0.000 0.948 30 T HN 0.330 nan 8.240 nan 0.000 0.438 31 V N 4.639 124.164 119.914 -0.648 0.000 2.459 31 V HA 0.393 4.498 4.120 -0.026 0.000 0.295 31 V C -0.433 175.233 176.094 -0.714 0.000 1.029 31 V CA -0.938 60.922 62.300 -0.733 0.000 0.874 31 V CB 1.236 32.464 31.823 -0.990 0.000 0.985 31 V HN 0.842 nan 8.190 nan 0.000 0.438 32 H N 4.796 123.673 119.070 -0.322 0.000 2.541 32 H HA 0.430 4.970 4.556 -0.027 0.000 0.316 32 H C -0.567 174.637 175.328 -0.207 0.000 1.043 32 H CA -0.655 55.266 56.048 -0.212 0.000 1.232 32 H CB 2.123 31.789 29.762 -0.159 0.000 1.406 32 H HN 0.467 nan 8.280 nan 0.000 0.469 33 L N 3.536 124.721 121.223 -0.063 0.000 2.276 33 L HA 0.309 4.633 4.340 -0.026 0.000 0.286 33 L C -0.328 176.581 176.870 0.066 0.000 1.061 33 L CA -0.166 54.663 54.840 -0.018 0.000 0.807 33 L CB 0.521 42.610 42.059 0.050 0.000 1.177 33 L HN 0.418 nan 8.230 nan 0.000 0.429 34 K N 3.678 124.124 120.400 0.077 0.000 2.292 34 K HA 0.340 4.645 4.320 -0.026 0.000 0.257 34 K C -1.226 175.473 176.600 0.166 0.000 0.940 34 K CA -0.826 55.524 56.287 0.105 0.000 0.811 34 K CB 1.195 33.735 32.500 0.066 0.000 1.120 34 K HN 0.524 nan 8.250 nan 0.000 0.428 35 H N 3.449 122.578 119.070 0.100 0.000 2.641 35 H HA 0.130 4.673 4.556 -0.022 0.000 0.295 35 H C 0.280 175.658 175.328 0.083 0.000 1.070 35 H CA -0.479 55.645 56.048 0.127 0.000 1.257 35 H CB 0.761 30.611 29.762 0.146 0.000 1.393 35 H HN 0.460 nan 8.280 nan 0.000 0.464 36 V N 2.812 122.889 119.914 0.271 0.000 3.633 36 V HA 0.421 4.525 4.120 -0.026 0.000 0.283 36 V C 1.111 177.328 176.094 0.205 0.000 1.305 36 V CA 0.291 62.701 62.300 0.183 0.000 1.153 36 V CB -0.193 31.688 31.823 0.097 0.000 0.950 36 V HN 0.587 nan 8.190 nan 0.000 0.432 37 G N 1.354 110.392 108.800 0.396 0.000 2.563 37 G HA2 0.423 4.368 3.960 -0.026 0.000 0.283 37 G HA3 0.423 4.368 3.960 -0.026 0.000 0.283 37 G C 0.491 175.467 174.900 0.126 0.000 1.309 37 G CA -0.094 45.171 45.100 0.275 0.000 1.022 37 G HN 0.586 nan 8.290 nan 0.000 0.501 38 K N -1.617 118.822 120.400 0.065 0.000 2.374 38 K HA 0.361 4.666 4.320 -0.026 0.000 0.202 38 K C 0.617 177.192 176.600 -0.041 0.000 1.040 38 K CA -0.453 55.829 56.287 -0.008 0.000 1.085 38 K CB 0.358 32.864 32.500 0.010 0.000 0.873 38 K HN 0.269 nan 8.250 nan 0.000 0.539 39 M N 2.236 121.820 119.600 -0.026 0.000 2.241 39 M HA 0.264 4.729 4.480 -0.026 0.000 0.335 39 M C -0.121 176.109 176.300 -0.117 0.000 1.122 39 M CA -0.151 55.125 55.300 -0.041 0.000 1.164 39 M CB 1.242 33.845 32.600 0.005 0.000 1.459 39 M HN 0.304 nan 8.290 nan 0.000 0.461 40 A N 2.765 125.541 122.820 -0.073 0.000 2.406 40 A HA 0.196 4.500 4.320 -0.026 0.000 0.243 40 A C 0.824 178.357 177.584 -0.084 0.000 1.082 40 A CA -0.153 51.842 52.037 -0.071 0.000 0.786 40 A CB 0.099 19.088 19.000 -0.019 0.000 1.029 40 A HN 1.008 nan 8.150 nan 0.000 0.495 41 K N 0.777 121.142 120.400 -0.058 0.000 2.283 41 K HA -0.040 4.265 4.320 -0.026 0.000 0.202 41 K C 0.905 177.551 176.600 0.077 0.000 1.048 41 K CA 1.608 57.872 56.287 -0.039 0.000 0.948 41 K CB -0.251 32.272 32.500 0.039 0.000 0.742 41 K HN 0.269 nan 8.250 nan 0.000 0.458 42 V N 1.052 121.041 119.914 0.124 0.000 2.667 42 V HA -0.093 4.011 4.120 -0.026 0.000 0.252 42 V C 2.430 178.675 176.094 0.252 0.000 1.065 42 V CA 1.679 64.118 62.300 0.232 0.000 1.083 42 V CB -0.129 31.779 31.823 0.142 0.000 0.692 42 V HN 0.568 nan 8.190 nan 0.000 0.468 43 A N -0.867 122.014 122.820 0.101 0.000 1.887 43 A HA 0.177 4.481 4.320 -0.026 0.000 0.212 43 A C 1.687 179.266 177.584 -0.008 0.000 1.198 43 A CA 1.320 53.403 52.037 0.076 0.000 0.628 43 A CB -0.038 18.981 19.000 0.031 0.000 0.847 43 A HN 0.446 nan 8.150 nan 0.000 0.449 44 M N -0.089 119.378 119.600 -0.222 0.000 4.568 44 M HA 0.383 4.847 4.480 -0.026 0.000 0.533 44 M C 0.115 176.008 176.300 -0.678 0.000 2.143 44 M CA -0.189 54.878 55.300 -0.388 0.000 0.483 44 M CB 0.421 32.947 32.600 -0.124 0.000 1.438 44 M HN 0.216 nan 8.290 nan 0.000 0.591 45 G N 0.562 108.671 108.800 -1.152 0.000 2.594 45 G HA2 0.474 4.419 3.960 -0.026 0.000 0.243 45 G HA3 0.474 4.419 3.960 -0.026 0.000 0.243 45 G C -0.849 173.602 174.900 -0.749 0.000 1.229 45 G CA -0.043 44.612 45.100 -0.742 0.000 0.843 45 G HN 0.646 nan 8.290 nan 0.000 0.578 46 H N -0.050 119.045 119.070 0.042 0.000 2.961 46 H HA 0.363 4.904 4.556 -0.024 0.000 0.371 46 H C -0.197 175.285 175.328 0.257 0.000 1.190 46 H CA -0.689 55.447 56.048 0.147 0.000 1.138 46 H CB 2.535 32.347 29.762 0.084 0.000 1.816 46 H HN 0.706 nan 8.280 nan 0.000 0.551 47 N N 0.039 119.008 118.700 0.447 0.000 3.229 47 N HA 0.269 4.994 4.740 -0.026 0.000 0.315 47 N C -1.600 174.201 175.510 0.484 0.000 1.520 47 N CA -0.897 52.396 53.050 0.405 0.000 0.769 47 N CB 1.843 40.535 38.487 0.342 0.000 1.766 47 N HN 0.633 nan 8.380 nan 0.000 0.618 48 W N 0.382 121.792 121.300 0.184 0.000 2.900 48 W HA 0.702 5.345 4.660 -0.029 0.000 0.336 48 W C -2.037 174.480 176.519 -0.002 0.000 1.064 48 W CA -0.494 56.916 57.345 0.108 0.000 1.237 48 W CB 1.331 30.778 29.460 -0.022 0.000 1.391 48 W HN 0.363 nan 8.180 nan 0.000 0.468 49 V N 7.106 126.639 119.914 -0.634 0.000 2.656 49 V HA 0.549 4.653 4.120 -0.026 0.000 0.307 49 V C -1.230 174.255 176.094 -1.016 0.000 1.051 49 V CA -1.015 60.857 62.300 -0.713 0.000 0.893 49 V CB 1.608 32.916 31.823 -0.860 0.000 0.999 49 V HN 0.425 nan 8.190 nan 0.000 0.426 50 L N 4.781 125.573 121.223 -0.718 0.000 2.356 50 L HA 0.920 5.245 4.340 -0.026 0.000 0.277 50 L C 0.001 176.761 176.870 -0.184 0.000 0.996 50 L CA 0.399 54.921 54.840 -0.531 0.000 0.822 50 L CB 1.968 43.639 42.059 -0.646 0.000 1.256 50 L HN 0.971 nan 8.230 nan 0.000 0.413 51 T N 0.731 115.311 114.554 0.044 0.000 2.865 51 T HA 0.558 4.893 4.350 -0.026 0.000 0.294 51 T C -0.487 174.360 174.700 0.245 0.000 1.119 51 T CA -1.122 61.066 62.100 0.146 0.000 1.007 51 T CB 1.269 70.270 68.868 0.221 0.000 1.225 51 T HN 0.524 nan 8.240 nan 0.000 0.515 52 K N 0.979 121.508 120.400 0.214 0.000 2.355 52 K HA 0.120 4.424 4.320 -0.026 0.000 0.270 52 K C 1.121 177.733 176.600 0.020 0.000 1.003 52 K CA -0.226 56.122 56.287 0.101 0.000 0.957 52 K CB 0.702 33.215 32.500 0.023 0.000 0.939 52 K HN 0.803 nan 8.250 nan 0.000 0.482 53 E N 1.746 121.911 120.200 -0.059 0.000 2.209 53 E HA -0.252 4.083 4.350 -0.026 0.000 0.196 53 E C 1.761 178.317 176.600 -0.073 0.000 0.993 53 E CA 1.381 57.746 56.400 -0.059 0.000 0.819 53 E CB 0.055 29.703 29.700 -0.086 0.000 0.745 53 E HN 0.717 nan 8.360 nan 0.000 0.477 54 A N 1.196 123.974 122.820 -0.070 0.000 1.883 54 A HA -0.206 4.098 4.320 -0.026 0.000 0.217 54 A C 1.518 179.057 177.584 -0.074 0.000 1.186 54 A CA 1.896 53.892 52.037 -0.067 0.000 0.624 54 A CB -0.283 18.684 19.000 -0.054 0.000 0.822 54 A HN 0.196 nan 8.150 nan 0.000 0.444 55 D N -1.024 119.343 120.400 -0.054 0.000 2.328 55 D HA 0.023 4.647 4.640 -0.026 0.000 0.226 55 D C 1.499 177.738 176.300 -0.101 0.000 1.066 55 D CA 0.350 54.316 54.000 -0.057 0.000 0.861 55 D CB 0.034 40.829 40.800 -0.008 0.000 0.912 55 D HN 0.597 nan 8.370 nan 0.000 0.521 56 K N 0.923 121.216 120.400 -0.178 0.000 2.032 56 K HA -0.235 4.069 4.320 -0.026 0.000 0.209 56 K C 1.945 178.204 176.600 -0.568 0.000 1.048 56 K CA 1.231 57.258 56.287 -0.434 0.000 0.927 56 K CB 0.167 32.366 32.500 -0.502 0.000 0.712 56 K HN -0.007 nan 8.250 nan 0.000 0.441 57 Q N -0.496 119.016 119.800 -0.480 0.000 2.172 57 Q HA -0.053 4.271 4.340 -0.026 0.000 0.200 57 Q C 1.850 177.585 176.000 -0.442 0.000 0.964 57 Q CA 1.671 57.098 55.803 -0.628 0.000 0.855 57 Q CB -0.182 28.262 28.738 -0.491 0.000 0.918 57 Q HN 0.463 nan 8.270 nan 0.000 0.444 58 G N -0.291 108.349 108.800 -0.267 0.000 2.421 58 G HA2 -0.213 3.731 3.960 -0.026 0.000 0.216 58 G HA3 -0.213 3.731 3.960 -0.026 0.000 0.216 58 G C 1.384 176.205 174.900 -0.132 0.000 1.171 58 G CA 0.987 45.985 45.100 -0.169 0.000 0.775 58 G HN 0.288 nan 8.290 nan 0.000 0.543 59 V N 1.558 121.419 119.914 -0.087 0.000 2.358 59 V HA -0.099 4.006 4.120 -0.026 0.000 0.246 59 V C 3.333 179.442 176.094 0.025 0.000 1.047 59 V CA 1.982 64.292 62.300 0.018 0.000 1.035 59 V CB -0.811 31.111 31.823 0.165 0.000 0.658 59 V HN 0.474 nan 8.190 nan 0.000 0.452 60 A N -0.307 122.469 122.820 -0.072 0.000 1.902 60 A HA -0.228 4.076 4.320 -0.026 0.000 0.217 60 A C 2.398 179.869 177.584 -0.188 0.000 1.181 60 A CA 2.578 54.548 52.037 -0.111 0.000 0.623 60 A CB -0.929 17.730 19.000 -0.568 0.000 0.818 60 A HN 0.510 nan 8.150 nan 0.000 0.443 61 T N 0.111 114.508 114.554 -0.262 0.000 2.701 61 T HA -0.111 4.223 4.350 -0.026 0.000 0.263 61 T C 1.545 176.197 174.700 -0.079 0.000 1.040 61 T CA 1.575 63.572 62.100 -0.171 0.000 1.147 61 T CB -0.479 68.280 68.868 -0.181 0.000 0.865 61 T HN 0.457 nan 8.240 nan 0.000 0.426 62 D N 0.776 121.137 120.400 -0.066 0.000 2.182 62 D HA -0.026 4.598 4.640 -0.026 0.000 0.201 62 D C 2.255 178.553 176.300 -0.003 0.000 0.986 62 D CA 1.152 55.133 54.000 -0.032 0.000 0.847 62 D CB -0.705 40.075 40.800 -0.032 0.000 0.942 62 D HN 0.469 nan 8.370 nan 0.000 0.467 63 G N 0.393 109.201 108.800 0.013 0.000 2.402 63 G HA2 -0.246 3.699 3.960 -0.026 0.000 0.216 63 G HA3 -0.246 3.699 3.960 -0.026 0.000 0.216 63 G C 1.537 176.523 174.900 0.143 0.000 1.162 63 G CA 0.570 45.708 45.100 0.062 0.000 0.777 63 G HN 0.217 nan 8.290 nan 0.000 0.539 64 M N 0.778 120.428 119.600 0.084 0.000 2.149 64 M HA -0.070 4.395 4.480 -0.026 0.000 0.261 64 M C 1.763 178.144 176.300 0.135 0.000 1.064 64 M CA 1.339 56.681 55.300 0.069 0.000 1.102 64 M CB -0.142 32.438 32.600 -0.034 0.000 1.369 64 M HN 0.104 nan 8.290 nan 0.000 0.408 65 N N 0.642 119.380 118.700 0.063 0.000 2.515 65 N HA 0.033 4.757 4.740 -0.026 0.000 0.185 65 N C 1.263 176.790 175.510 0.028 0.000 1.109 65 N CA 1.090 54.163 53.050 0.038 0.000 0.903 65 N CB -0.260 38.229 38.487 0.004 0.000 0.969 65 N HN 0.434 nan 8.380 nan 0.000 0.450 66 A N -0.001 122.837 122.820 0.031 0.000 2.178 66 A HA 0.478 4.782 4.320 -0.026 0.000 0.211 66 A C 1.081 178.589 177.584 -0.128 0.000 1.157 66 A CA 0.645 52.659 52.037 -0.038 0.000 0.780 66 A CB -0.349 18.621 19.000 -0.050 0.000 0.828 66 A HN 0.318 nan 8.150 nan 0.000 0.476 67 G N -1.820 106.869 108.800 -0.184 0.000 2.746 67 G HA2 -0.035 3.910 3.960 -0.026 0.000 0.685 67 G HA3 -0.035 3.910 3.960 -0.026 0.000 0.685 67 G C 0.266 174.560 174.900 -1.009 0.000 1.350 67 G CA -0.148 44.702 45.100 -0.418 0.000 0.837 67 G HN 0.982 nan 8.290 nan 0.000 0.564 68 L N 0.930 121.593 121.223 -0.933 0.000 2.093 68 L HA 0.331 4.655 4.340 -0.026 0.000 0.208 68 L C 3.061 179.720 176.870 -0.352 0.000 1.085 68 L CA 3.228 57.615 54.840 -0.756 0.000 0.755 68 L CB -0.850 41.066 42.059 -0.238 0.000 0.904 68 L HN 1.613 nan 8.230 nan 0.000 0.435 69 A N -1.402 121.281 122.820 -0.229 0.000 2.125 69 A HA -0.148 4.156 4.320 -0.026 0.000 0.219 69 A C 1.790 179.310 177.584 -0.107 0.000 1.156 69 A CA 1.261 53.225 52.037 -0.121 0.000 0.671 69 A CB -0.361 18.588 19.000 -0.084 0.000 0.794 69 A HN 0.606 nan 8.150 nan 0.000 0.459 70 Q N -0.164 119.537 119.800 -0.166 0.000 2.188 70 Q HA 0.088 4.412 4.340 -0.026 0.000 0.212 70 Q C -0.715 175.215 176.000 -0.116 0.000 0.846 70 Q CA 0.038 55.773 55.803 -0.113 0.000 0.989 70 Q CB 0.220 28.889 28.738 -0.116 0.000 1.114 70 Q HN 0.627 nan 8.270 nan 0.000 0.488 71 D N 0.370 120.697 120.400 -0.122 0.000 2.811 71 D HA -0.240 4.385 4.640 -0.026 0.000 0.231 71 D C -0.727 175.600 176.300 0.044 0.000 1.157 71 D CA 0.582 54.574 54.000 -0.012 0.000 0.716 71 D CB -1.235 39.635 40.800 0.117 0.000 1.077 71 D HN 0.369 nan 8.370 nan 0.000 0.428 72 Y N -3.537 116.749 120.300 -0.022 0.000 3.305 72 Y HA -0.276 4.260 4.550 -0.023 0.000 0.212 72 Y C 0.113 175.967 175.900 -0.076 0.000 1.248 72 Y CA 0.540 58.610 58.100 -0.050 0.000 1.359 72 Y CB -1.578 36.858 38.460 -0.039 0.000 1.407 72 Y HN 0.120 nan 8.280 nan 0.000 0.572 73 V N 0.201 120.081 119.914 -0.056 0.000 2.623 73 V HA 0.224 4.329 4.120 -0.026 0.000 0.304 73 V C 0.198 176.219 176.094 -0.122 0.000 1.054 73 V CA -1.937 60.274 62.300 -0.148 0.000 0.882 73 V CB 2.072 33.614 31.823 -0.468 0.000 1.002 73 V HN 0.158 nan 8.190 nan 0.000 0.424 74 K N 3.514 123.872 120.400 -0.070 0.000 2.447 74 K HA 0.414 4.718 4.320 -0.026 0.000 0.281 74 K C 0.491 177.061 176.600 -0.050 0.000 1.031 74 K CA 0.024 56.282 56.287 -0.048 0.000 1.019 74 K CB 0.661 33.143 32.500 -0.029 0.000 0.918 74 K HN 0.937 nan 8.250 nan 0.000 0.476 75 A N 3.548 126.347 122.820 -0.035 0.000 2.546 75 A HA 0.274 4.579 4.320 -0.026 0.000 0.243 75 A C 1.146 178.732 177.584 0.003 0.000 1.063 75 A CA 0.655 52.686 52.037 -0.011 0.000 0.757 75 A CB -0.451 18.546 19.000 -0.005 0.000 0.991 75 A HN 1.156 nan 8.150 nan 0.000 0.503 76 G N 1.995 110.809 108.800 0.025 0.000 2.225 76 G HA2 -0.233 3.711 3.960 -0.026 0.000 0.267 76 G HA3 -0.233 3.711 3.960 -0.026 0.000 0.267 76 G C 0.050 174.961 174.900 0.019 0.000 1.024 76 G CA 0.508 45.625 45.100 0.028 0.000 0.784 76 G HN 1.126 nan 8.290 nan 0.000 0.507 77 D N 0.577 120.985 120.400 0.012 0.000 2.358 77 D HA 0.312 4.937 4.640 -0.026 0.000 0.258 77 D C 2.067 178.378 176.300 0.019 0.000 1.223 77 D CA 0.604 54.608 54.000 0.006 0.000 0.886 77 D CB 0.589 41.385 40.800 -0.008 0.000 1.120 77 D HN 0.322 nan 8.370 nan 0.000 0.482 78 T N 1.899 116.463 114.554 0.017 0.000 2.915 78 T HA -0.133 4.201 4.350 -0.026 0.000 0.269 78 T C 1.637 176.351 174.700 0.024 0.000 1.071 78 T CA 0.746 62.859 62.100 0.022 0.000 1.132 78 T CB -0.029 68.849 68.868 0.018 0.000 0.878 78 T HN 0.394 nan 8.240 nan 0.000 0.479 79 R N 0.631 121.144 120.500 0.022 0.000 2.276 79 R HA 0.209 4.533 4.340 -0.026 0.000 0.203 79 R C 0.043 176.362 176.300 0.033 0.000 1.017 79 R CA 0.078 56.196 56.100 0.029 0.000 1.010 79 R CB -0.066 30.248 30.300 0.024 0.000 0.900 79 R HN 0.299 nan 8.270 nan 0.000 0.469 80 V N 1.770 121.698 119.914 0.024 0.000 2.364 80 V HA 0.089 4.193 4.120 -0.026 0.000 0.272 80 V C 1.366 177.456 176.094 -0.006 0.000 1.036 80 V CA -0.116 62.189 62.300 0.008 0.000 0.880 80 V CB 1.327 33.162 31.823 0.020 0.000 0.991 80 V HN 0.164 nan 8.190 nan 0.000 0.460 81 I N 3.636 124.165 120.570 -0.067 0.000 2.286 81 I HA 0.105 4.259 4.170 -0.026 0.000 0.245 81 I C 1.097 177.120 176.117 -0.157 0.000 1.104 81 I CA 1.406 62.630 61.300 -0.126 0.000 1.397 81 I CB 0.101 37.960 38.000 -0.235 0.000 1.072 81 I HN 0.728 nan 8.210 nan 0.000 0.417 82 A N -0.433 122.280 122.820 -0.179 0.000 2.597 82 A HA 0.660 4.964 4.320 -0.026 0.000 0.292 82 A C -1.441 176.170 177.584 0.045 0.000 1.057 82 A CA -0.517 51.474 52.037 -0.078 0.000 0.674 82 A CB 0.911 19.807 19.000 -0.172 0.000 1.278 82 A HN 0.448 nan 8.150 nan 0.000 0.416 83 H N -1.523 117.590 119.070 0.073 0.000 3.046 83 H HA 0.770 5.310 4.556 -0.027 0.000 0.363 83 H C -0.143 175.294 175.328 0.183 0.000 1.203 83 H CA -0.091 56.023 56.048 0.110 0.000 1.169 83 H CB 0.897 30.672 29.762 0.021 0.000 1.851 83 H HN 0.935 nan 8.280 nan 0.000 0.546 84 T N -0.596 114.145 114.554 0.310 0.000 2.814 84 T HA 0.395 4.729 4.350 -0.026 0.000 0.284 84 T C 0.274 175.150 174.700 0.292 0.000 0.998 84 T CA -1.095 61.126 62.100 0.203 0.000 0.935 84 T CB 0.843 69.844 68.868 0.221 0.000 1.167 84 T HN 0.643 nan 8.240 nan 0.000 0.545 85 K N -0.215 120.310 120.400 0.209 0.000 2.120 85 K HA 0.478 4.783 4.320 -0.026 0.000 0.245 85 K C -0.564 176.182 176.600 0.242 0.000 1.024 85 K CA -0.737 55.681 56.287 0.217 0.000 0.906 85 K CB 0.646 33.233 32.500 0.145 0.000 1.051 85 K HN 0.307 nan 8.250 nan 0.000 0.491 86 V N 3.454 123.510 119.914 0.237 0.000 2.461 86 V HA 0.231 4.335 4.120 -0.026 0.000 0.275 86 V C 0.161 176.380 176.094 0.208 0.000 1.047 86 V CA -0.262 62.203 62.300 0.275 0.000 0.955 86 V CB 0.288 32.321 31.823 0.350 0.000 0.988 86 V HN 0.534 nan 8.190 nan 0.000 0.471 87 I N 2.243 122.940 120.570 0.212 0.000 2.846 87 I HA 0.997 5.151 4.170 -0.026 0.000 0.307 87 I C 0.362 176.551 176.117 0.120 0.000 1.053 87 I CA -0.694 60.701 61.300 0.158 0.000 1.050 87 I CB 2.212 40.317 38.000 0.175 0.000 1.239 87 I HN 0.579 nan 8.210 nan 0.000 0.439 88 G N 1.374 110.163 108.800 -0.019 0.000 2.705 88 G HA2 0.589 4.534 3.960 -0.026 0.000 0.299 88 G HA3 0.589 4.534 3.960 -0.026 0.000 0.299 88 G C -0.145 174.430 174.900 -0.541 0.000 1.315 88 G CA -0.801 44.158 45.100 -0.233 0.000 1.045 88 G HN 1.018 nan 8.290 nan 0.000 0.517 89 G N -1.804 106.508 108.800 -0.812 0.000 2.391 89 G HA2 0.478 4.422 3.960 -0.026 0.000 0.234 89 G HA3 0.478 4.422 3.960 -0.026 0.000 0.234 89 G C 1.281 176.045 174.900 -0.226 0.000 1.284 89 G CA 0.899 45.601 45.100 -0.664 0.000 0.873 89 G HN 2.007 nan 8.290 nan 0.000 0.549 90 G N 1.147 109.900 108.800 -0.079 0.000 2.162 90 G HA2 -0.236 3.708 3.960 -0.026 0.000 0.260 90 G HA3 -0.236 3.708 3.960 -0.026 0.000 0.260 90 G C 0.269 175.170 174.900 0.002 0.000 0.976 90 G CA 0.840 45.931 45.100 -0.014 0.000 0.655 90 G HN 0.813 nan 8.290 nan 0.000 0.533 91 E N -0.286 119.922 120.200 0.013 0.000 2.281 91 E HA 0.736 5.071 4.350 -0.026 0.000 0.257 91 E C 0.128 176.778 176.600 0.083 0.000 0.971 91 E CA -0.183 56.240 56.400 0.039 0.000 0.839 91 E CB 1.761 31.479 29.700 0.030 0.000 1.238 91 E HN 0.572 nan 8.360 nan 0.000 0.412 92 S N 0.073 115.815 115.700 0.071 0.000 2.579 92 S HA 0.635 5.090 4.470 -0.026 0.000 0.272 92 S C -1.452 173.194 174.600 0.076 0.000 1.141 92 S CA -0.948 57.300 58.200 0.080 0.000 0.843 92 S CB 2.245 65.474 63.200 0.049 0.000 1.122 92 S HN 0.495 nan 8.310 nan 0.000 0.468 93 D N -0.552 119.897 120.400 0.082 0.000 2.661 93 D HA 0.700 5.324 4.640 -0.026 0.000 0.228 93 D C -1.325 175.004 176.300 0.049 0.000 1.210 93 D CA -0.092 53.950 54.000 0.069 0.000 0.826 93 D CB 2.484 43.337 40.800 0.089 0.000 1.542 93 D HN 0.566 nan 8.370 nan 0.000 0.447 94 S N 0.346 116.065 115.700 0.031 0.000 2.568 94 S HA 0.785 5.240 4.470 -0.026 0.000 0.293 94 S C -1.433 173.137 174.600 -0.051 0.000 1.089 94 S CA -0.735 57.450 58.200 -0.024 0.000 0.945 94 S CB 1.920 65.155 63.200 0.057 0.000 1.077 94 S HN 0.411 nan 8.310 nan 0.000 0.485 95 V N 2.050 121.902 119.914 -0.103 0.000 2.888 95 V HA 0.716 4.820 4.120 -0.026 0.000 0.309 95 V C -1.135 174.944 176.094 -0.025 0.000 1.114 95 V CA -0.162 62.122 62.300 -0.026 0.000 0.940 95 V CB 2.277 34.128 31.823 0.046 0.000 1.021 95 V HN 0.922 nan 8.190 nan 0.000 0.426 96 T N 7.377 121.936 114.554 0.009 0.000 2.823 96 T HA 0.804 5.138 4.350 -0.026 0.000 0.279 96 T C -0.851 173.919 174.700 0.117 0.000 0.998 96 T CA -0.116 61.964 62.100 -0.033 0.000 0.994 96 T CB 1.102 69.919 68.868 -0.084 0.000 0.960 96 T HN 0.771 nan 8.240 nan 0.000 0.448 97 F N -0.660 119.298 119.950 0.012 0.000 2.643 97 F HA 0.667 5.178 4.527 -0.026 0.000 0.314 97 F C -0.745 175.076 175.800 0.035 0.000 1.096 97 F CA -1.531 56.486 58.000 0.030 0.000 0.953 97 F CB 0.905 39.941 39.000 0.059 0.000 1.345 97 F HN 0.265 nan 8.300 nan 0.000 0.468 98 D N 1.324 121.828 120.400 0.173 0.000 2.343 98 D HA 0.185 4.809 4.640 -0.026 0.000 0.255 98 D C 1.059 177.423 176.300 0.107 0.000 1.187 98 D CA 0.115 54.159 54.000 0.073 0.000 0.875 98 D CB 1.959 42.808 40.800 0.082 0.000 1.136 98 D HN 0.480 nan 8.370 nan 0.000 0.469 99 V N 3.258 123.171 119.914 -0.002 0.000 2.913 99 V HA -0.207 3.898 4.120 -0.026 0.000 0.260 99 V C 2.243 178.363 176.094 0.044 0.000 1.098 99 V CA 1.767 64.078 62.300 0.017 0.000 1.121 99 V CB -0.568 31.232 31.823 -0.038 0.000 0.714 99 V HN 0.613 nan 8.190 nan 0.000 0.487 100 S N -0.188 115.538 115.700 0.043 0.000 2.547 100 S HA -0.106 4.349 4.470 -0.026 0.000 0.235 100 S C 1.657 176.289 174.600 0.053 0.000 0.980 100 S CA 0.650 58.876 58.200 0.043 0.000 0.941 100 S CB -0.386 62.835 63.200 0.036 0.000 0.763 100 S HN 0.641 nan 8.310 nan 0.000 0.532 101 K N 0.562 121.002 120.400 0.067 0.000 2.365 101 K HA 0.189 4.493 4.320 -0.026 0.000 0.199 101 K C 0.260 176.871 176.600 0.018 0.000 1.045 101 K CA 0.386 56.705 56.287 0.054 0.000 0.962 101 K CB -0.213 32.327 32.500 0.068 0.000 0.759 101 K HN 0.437 nan 8.250 nan 0.000 0.469 102 L N 0.746 121.964 121.223 -0.008 0.000 2.344 102 L HA 0.262 4.587 4.340 -0.026 0.000 0.272 102 L C 0.007 176.950 176.870 0.121 0.000 1.035 102 L CA -0.706 54.098 54.840 -0.060 0.000 0.807 102 L CB 1.743 43.687 42.059 -0.191 0.000 1.237 102 L HN -0.142 nan 8.230 nan 0.000 0.442 103 T N 1.421 116.142 114.554 0.278 0.000 2.823 103 T HA 0.399 4.733 4.350 -0.026 0.000 0.279 103 T C -2.527 172.285 174.700 0.186 0.000 0.998 103 T CA -1.335 60.879 62.100 0.189 0.000 0.994 103 T CB 1.641 70.606 68.868 0.160 0.000 0.960 103 T HN 0.366 nan 8.240 nan 0.000 0.448 104 P HA 0.210 nan 4.420 nan 0.000 0.267 104 P C 1.088 178.430 177.300 0.071 0.000 1.200 104 P CA 0.632 63.785 63.100 0.088 0.000 0.772 104 P CB 0.461 32.195 31.700 0.057 0.000 0.855 105 G N 1.287 110.122 108.800 0.059 0.000 2.640 105 G HA2 -0.252 3.693 3.960 -0.026 0.000 0.226 105 G HA3 -0.252 3.693 3.960 -0.026 0.000 0.226 105 G C 0.307 175.212 174.900 0.007 0.000 1.222 105 G CA -0.055 45.063 45.100 0.029 0.000 0.729 105 G HN 0.652 nan 8.290 nan 0.000 0.516 106 E N 2.233 122.432 120.200 -0.002 0.000 2.465 106 E HA 0.456 4.791 4.350 -0.026 0.000 0.260 106 E C 0.535 177.004 176.600 -0.219 0.000 0.980 106 E CA 0.583 56.906 56.400 -0.128 0.000 0.927 106 E CB 0.804 30.433 29.700 -0.120 0.000 0.934 106 E HN 0.841 nan 8.360 nan 0.000 0.459 107 A N 4.870 127.506 122.820 -0.307 0.000 2.305 107 A HA 0.509 4.814 4.320 -0.026 0.000 0.322 107 A C -1.338 175.969 177.584 -0.462 0.000 1.187 107 A CA -0.415 51.486 52.037 -0.226 0.000 0.825 107 A CB 0.469 19.406 19.000 -0.104 0.000 1.164 107 A HN 0.556 nan 8.150 nan 0.000 0.498 108 Y N 0.233 120.549 120.300 0.027 0.000 2.549 108 Y HA 0.621 5.155 4.550 -0.027 0.000 0.339 108 Y C 0.556 176.471 175.900 0.024 0.000 1.053 108 Y CA -0.352 57.766 58.100 0.030 0.000 1.105 108 Y CB 2.207 40.695 38.460 0.046 0.000 1.258 108 Y HN 0.828 nan 8.280 nan 0.000 0.478 109 A N 1.904 124.828 122.820 0.174 0.000 2.330 109 A HA 0.739 5.044 4.320 -0.026 0.000 0.327 109 A C -1.790 175.894 177.584 0.168 0.000 1.155 109 A CA -0.621 51.477 52.037 0.102 0.000 0.803 109 A CB 0.134 19.191 19.000 0.094 0.000 1.208 109 A HN 0.677 nan 8.150 nan 0.000 0.477 110 Y N 0.226 120.578 120.300 0.087 0.000 2.446 110 Y HA 0.849 5.390 4.550 -0.015 0.000 0.345 110 Y C -0.796 175.156 175.900 0.086 0.000 0.984 110 Y CA -2.246 55.705 58.100 -0.249 0.000 1.058 110 Y CB 0.940 39.035 38.460 -0.608 0.000 1.220 110 Y HN 0.815 nan 8.280 nan 0.000 0.455 111 F N -0.065 119.928 119.950 0.072 0.000 2.779 111 F HA 0.647 5.157 4.527 -0.028 0.000 0.316 111 F C -1.663 174.329 175.800 0.320 0.000 1.164 111 F CA -2.140 56.031 58.000 0.285 0.000 0.924 111 F CB 0.672 39.786 39.000 0.189 0.000 1.348 111 F HN 0.816 nan 8.300 nan 0.000 0.467 112 C N 1.981 121.534 119.300 0.422 0.000 2.281 112 C HA 0.643 5.087 4.460 -0.026 0.000 0.325 112 C C 1.187 176.440 174.990 0.437 0.000 1.282 112 C CA 0.382 59.613 59.018 0.355 0.000 1.640 112 C CB -0.002 27.949 27.740 0.351 0.000 2.288 112 C HN 0.953 nan 8.230 nan 0.000 0.507 113 S N 4.373 120.254 115.700 0.302 0.000 2.605 113 S HA 0.131 4.586 4.470 -0.026 0.000 0.217 113 S C 0.199 174.880 174.600 0.135 0.000 0.958 113 S CA -0.332 58.056 58.200 0.314 0.000 0.919 113 S CB -0.362 62.974 63.200 0.226 0.000 0.780 113 S HN 0.797 nan 8.310 nan 0.000 0.507 114 F N 4.043 123.953 119.950 -0.066 0.000 2.607 114 F HA 0.281 4.790 4.527 -0.029 0.000 0.374 114 F C -2.442 173.030 175.800 -0.547 0.000 1.104 114 F CA -1.947 55.771 58.000 -0.469 0.000 1.296 114 F CB 0.009 38.712 39.000 -0.495 0.000 1.085 114 F HN 0.011 nan 8.300 nan 0.000 0.584 115 P HA 0.023 nan 4.420 nan 0.000 0.257 115 P C 0.416 177.650 177.300 -0.109 0.000 1.153 115 P CA 2.021 64.807 63.100 -0.523 0.000 0.762 115 P CB 0.030 31.333 31.700 -0.661 0.000 0.743 116 G N 2.476 111.326 108.800 0.084 0.000 2.184 116 G HA2 -0.332 3.613 3.960 -0.026 0.000 0.264 116 G HA3 -0.332 3.613 3.960 -0.026 0.000 0.264 116 G C 0.919 175.946 174.900 0.211 0.000 0.975 116 G CA 0.287 45.474 45.100 0.145 0.000 0.642 116 G HN 0.709 nan 8.290 nan 0.000 0.536 117 H N -1.106 118.027 119.070 0.104 0.000 2.547 117 H HA 0.043 4.586 4.556 -0.022 0.000 0.272 117 H C 2.437 177.772 175.328 0.011 0.000 0.971 117 H CA 0.296 56.385 56.048 0.068 0.000 1.245 117 H CB -0.016 29.870 29.762 0.206 0.000 1.440 117 H HN 0.756 nan 8.280 nan 0.000 0.540 118 W N 1.727 123.158 121.300 0.218 0.000 2.342 118 W HA -0.126 4.529 4.660 -0.008 0.000 0.297 118 W C 1.862 178.414 176.519 0.054 0.000 1.213 118 W CA 0.946 58.401 57.345 0.184 0.000 1.251 118 W CB -0.986 28.530 29.460 0.095 0.000 1.136 118 W HN 0.054 nan 8.180 nan 0.000 0.526 119 A N 1.086 123.274 122.820 -1.053 0.000 1.940 119 A HA -0.182 4.122 4.320 -0.026 0.000 0.219 119 A C 2.155 179.492 177.584 -0.411 0.000 1.176 119 A CA 2.637 54.036 52.037 -1.062 0.000 0.631 119 A CB -0.554 17.711 19.000 -1.226 0.000 0.814 119 A HN 0.271 nan 8.150 nan 0.000 0.446 120 M N -1.884 117.536 119.600 -0.300 0.000 2.657 120 M HA 0.177 4.641 4.480 -0.026 0.000 0.262 120 M C 1.084 177.311 176.300 -0.122 0.000 1.213 120 M CA 0.486 55.674 55.300 -0.188 0.000 1.182 120 M CB -0.792 31.689 32.600 -0.198 0.000 1.303 120 M HN 0.460 nan 8.290 nan 0.000 0.501 121 Q N 2.031 121.766 119.800 -0.109 0.000 2.456 121 Q HA 0.239 4.563 4.340 -0.026 0.000 0.234 121 Q C -0.704 175.346 176.000 0.085 0.000 1.061 121 Q CA 0.019 55.712 55.803 -0.184 0.000 0.896 121 Q CB 0.731 29.248 28.738 -0.369 0.000 1.233 121 Q HN -0.045 nan 8.270 nan 0.000 0.506 122 K N 1.813 122.326 120.400 0.188 0.000 2.575 122 K HA 0.762 5.066 4.320 -0.026 0.000 0.279 122 K C -1.518 175.110 176.600 0.046 0.000 0.969 122 K CA -0.474 55.938 56.287 0.209 0.000 0.868 122 K CB 1.998 34.559 32.500 0.101 0.000 1.457 122 K HN 0.669 nan 8.250 nan 0.000 0.426 123 G N 0.262 108.805 108.800 -0.428 0.000 2.600 123 G HA2 0.473 4.417 3.960 -0.026 0.000 0.293 123 G HA3 0.473 4.417 3.960 -0.026 0.000 0.293 123 G C -1.556 172.853 174.900 -0.818 0.000 1.408 123 G CA -0.405 44.278 45.100 -0.694 0.000 0.782 123 G HN 0.382 nan 8.290 nan 0.000 0.482 124 T N 0.213 114.541 114.554 -0.377 0.000 2.855 124 T HA 0.641 4.975 4.350 -0.026 0.000 0.281 124 T C -0.684 174.117 174.700 0.168 0.000 1.007 124 T CA -0.308 61.736 62.100 -0.094 0.000 1.009 124 T CB 1.739 70.600 68.868 -0.010 0.000 0.983 124 T HN 0.560 nan 8.240 nan 0.000 0.455 125 L N 3.451 124.838 121.223 0.272 0.000 2.362 125 L HA 0.709 5.033 4.340 -0.026 0.000 0.275 125 L C -0.949 176.079 176.870 0.264 0.000 0.998 125 L CA -0.622 54.416 54.840 0.330 0.000 0.820 125 L CB 1.114 43.421 42.059 0.414 0.000 1.270 125 L HN 0.692 nan 8.230 nan 0.000 0.415 126 K N 4.037 124.540 120.400 0.172 0.000 2.482 126 K HA 0.609 4.914 4.320 -0.026 0.000 0.257 126 K C -1.635 175.014 176.600 0.081 0.000 0.969 126 K CA -1.040 55.339 56.287 0.154 0.000 0.842 126 K CB 2.403 34.963 32.500 0.101 0.000 1.359 126 K HN 0.371 nan 8.250 nan 0.000 0.441 127 L N 0.928 122.205 121.223 0.089 0.000 2.295 127 L HA 0.578 4.903 4.340 -0.026 0.000 0.285 127 L C -0.830 176.061 176.870 0.035 0.000 1.035 127 L CA 0.504 55.365 54.840 0.035 0.000 0.806 127 L CB 1.484 43.577 42.059 0.056 0.000 1.214 127 L HN 0.853 nan 8.230 nan 0.000 0.426 128 S N 3.119 118.830 115.700 0.018 0.000 2.625 128 S HA 0.775 5.229 4.470 -0.026 0.000 0.271 128 S C -1.213 173.399 174.600 0.020 0.000 1.161 128 S CA -0.612 57.602 58.200 0.024 0.000 0.820 128 S CB 1.287 64.503 63.200 0.027 0.000 1.137 128 S HN 0.930 nan 8.310 nan 0.000 0.470 129 N N 0.000 118.713 118.700 0.021 0.000 1.763 129 N HA 0.000 4.724 4.740 -0.026 0.000 0.220 129 N CA 0.000 53.062 53.050 0.021 0.000 0.885 129 N CB 0.000 38.498 38.487 0.018 0.000 1.341 129 N HN 0.000 nan 8.380 nan 0.000 0.667