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 1q5u_1_X DATA FIRST_RESID -2 DATA SEQUENCE HHHMQLRFAR LSEHATAPTR GSARAAGYDL YSAYDYTIPP MEKAVVKTDI DATA SEQUENCE QIALPSGCYG RVAPRSGLAA KHFIDVGAGV IDEDYRGNVG VVLFNFGKEK DATA SEQUENCE FEVKKGDRIA QLICERIFYP EIEEVQALDD T 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.422 175.328 0.156 0.000 0.993 -2 H CA 0.000 56.104 56.048 0.093 0.000 1.023 -2 H CB 0.000 29.804 29.762 0.070 0.000 1.292 -1 H N 2.433 121.413 119.070 -0.150 0.000 2.598 -1 H HA 0.077 4.633 4.556 -0.000 0.000 0.371 -1 H C 0.449 175.607 175.328 -0.282 0.000 1.468 -1 H CA -0.265 55.696 56.048 -0.144 0.000 1.454 -1 H CB 0.761 30.491 29.762 -0.054 0.000 1.579 -1 H HN 0.735 nan 8.280 nan 0.000 0.611 0 H N 2.894 121.676 119.070 -0.481 0.000 3.680 0 H HA -0.002 4.554 4.556 0.000 0.000 0.204 0 H C -0.358 174.755 175.328 -0.359 0.000 1.738 0 H CA -0.188 55.617 56.048 -0.404 0.000 1.409 0 H CB -0.538 29.010 29.762 -0.357 0.000 1.730 0 H HN 0.435 nan 8.280 nan 0.000 0.684 1 M N 3.508 122.792 119.600 -0.526 0.000 3.690 1 M HA 0.083 4.563 4.480 0.000 0.000 0.209 1 M C -0.712 175.428 176.300 -0.265 0.000 1.403 1 M CA 0.022 55.111 55.300 -0.351 0.000 1.621 1 M CB -0.158 32.362 32.600 -0.133 0.000 1.056 1 M HN 0.378 nan 8.290 nan 0.000 0.593 2 Q N 1.025 120.550 119.800 -0.459 0.000 2.325 2 Q HA 0.461 4.801 4.340 0.000 0.000 0.270 2 Q C -1.480 174.401 176.000 -0.198 0.000 1.020 2 Q CA -0.199 55.461 55.803 -0.239 0.000 0.785 2 Q CB 2.137 30.792 28.738 -0.137 0.000 1.259 2 Q HN 0.535 nan 8.270 nan 0.000 0.452 3 L N 4.168 125.337 121.223 -0.090 0.000 2.260 3 L HA 0.501 4.841 4.340 0.000 0.000 0.289 3 L C -0.693 176.177 176.870 0.001 0.000 1.057 3 L CA -0.191 54.611 54.840 -0.064 0.000 0.811 3 L CB 0.418 42.393 42.059 -0.140 0.000 1.184 3 L HN 0.584 nan 8.230 nan 0.000 0.429 4 R N 5.152 125.679 120.500 0.045 0.000 2.474 4 R HA 0.572 4.912 4.340 0.000 0.000 0.295 4 R C -1.068 175.317 176.300 0.141 0.000 0.980 4 R CA -0.451 55.689 56.100 0.066 0.000 0.934 4 R CB 1.870 32.191 30.300 0.034 0.000 1.101 4 R HN 0.521 nan 8.270 nan 0.000 0.469 5 F N -0.645 119.276 119.950 -0.047 0.000 2.626 5 F HA 0.857 5.385 4.527 0.000 0.000 0.311 5 F C -1.538 174.246 175.800 -0.026 0.000 1.088 5 F CA -1.146 56.831 58.000 -0.037 0.000 0.949 5 F CB 1.732 40.703 39.000 -0.049 0.000 1.322 5 F HN 0.534 nan 8.300 nan 0.000 0.461 6 A N 2.667 125.473 122.820 -0.023 0.000 2.414 6 A HA 0.767 5.087 4.320 0.000 0.000 0.306 6 A C -1.042 176.593 177.584 0.084 0.000 1.054 6 A CA -1.143 50.825 52.037 -0.115 0.000 0.724 6 A CB 1.443 20.394 19.000 -0.082 0.000 1.267 6 A HN 0.894 nan 8.150 nan 0.000 0.418 7 R N 1.335 121.864 120.500 0.047 0.000 2.340 7 R HA 0.377 4.717 4.340 0.000 0.000 0.300 7 R C 0.135 176.468 176.300 0.056 0.000 1.069 7 R CA -0.246 55.915 56.100 0.103 0.000 0.984 7 R CB 0.649 30.996 30.300 0.078 0.000 1.003 7 R HN 0.713 nan 8.270 nan 0.000 0.459 8 L N 1.074 122.344 121.223 0.077 0.000 2.554 8 L HA 0.120 4.460 4.340 0.000 0.000 0.225 8 L C 0.505 177.414 176.870 0.066 0.000 1.104 8 L CA 0.151 55.030 54.840 0.066 0.000 0.866 8 L CB 0.119 42.230 42.059 0.086 0.000 1.047 8 L HN 0.692 nan 8.230 nan 0.000 0.468 9 S N -2.048 113.685 115.700 0.055 0.000 2.636 9 S HA 0.117 4.587 4.470 0.000 0.000 0.268 9 S C 0.510 175.071 174.600 -0.065 0.000 1.159 9 S CA -0.605 57.606 58.200 0.019 0.000 0.815 9 S CB 1.148 64.413 63.200 0.109 0.000 1.130 9 S HN 0.179 nan 8.310 nan 0.000 0.471 10 E N 0.783 120.865 120.200 -0.197 0.000 2.333 10 E HA -0.202 4.148 4.350 0.000 0.000 0.198 10 E C 0.822 177.241 176.600 -0.302 0.000 1.007 10 E CA 1.588 57.825 56.400 -0.272 0.000 0.845 10 E CB -0.718 28.775 29.700 -0.346 0.000 0.766 10 E HN 0.882 nan 8.360 nan 0.000 0.507 11 H N 0.962 119.970 119.070 -0.103 0.000 2.551 11 H HA 0.348 4.904 4.556 -0.000 0.000 0.266 11 H C 0.851 176.083 175.328 -0.161 0.000 0.964 11 H CA 0.227 56.160 56.048 -0.192 0.000 1.180 11 H CB 0.368 29.880 29.762 -0.417 0.000 1.408 11 H HN 0.263 nan 8.280 nan 0.000 0.563 12 A N 1.036 123.853 122.820 -0.005 0.000 2.425 12 A HA 0.311 4.631 4.320 0.000 0.000 0.249 12 A C 0.167 177.738 177.584 -0.020 0.000 1.084 12 A CA -0.124 51.923 52.037 0.016 0.000 0.781 12 A CB 0.222 19.264 19.000 0.069 0.000 1.019 12 A HN 0.231 nan 8.150 nan 0.000 0.490 13 T N 1.790 116.310 114.554 -0.057 0.000 2.823 13 T HA 0.567 4.917 4.350 0.000 0.000 0.279 13 T C 0.378 174.969 174.700 -0.180 0.000 0.998 13 T CA 0.300 62.277 62.100 -0.205 0.000 0.994 13 T CB 1.431 69.970 68.868 -0.547 0.000 0.960 13 T HN 1.114 nan 8.240 nan 0.000 0.448 14 A N 5.008 127.729 122.820 -0.165 0.000 2.546 14 A HA 0.415 4.735 4.320 0.000 0.000 0.243 14 A C -2.222 175.215 177.584 -0.244 0.000 1.063 14 A CA -0.883 50.987 52.037 -0.278 0.000 0.757 14 A CB -0.602 18.390 19.000 -0.013 0.000 0.991 14 A HN 0.489 nan 8.150 nan 0.000 0.503 15 P HA 0.206 nan 4.420 nan 0.000 0.266 15 P C 0.068 177.480 177.300 0.187 0.000 1.195 15 P CA 0.364 63.465 63.100 0.002 0.000 0.768 15 P CB 0.673 32.245 31.700 -0.213 0.000 0.838 16 T N 0.483 115.255 114.554 0.362 0.000 2.924 16 T HA 0.620 4.970 4.350 0.000 0.000 0.291 16 T C -0.536 174.251 174.700 0.144 0.000 1.045 16 T CA -1.107 61.169 62.100 0.293 0.000 1.015 16 T CB 1.807 70.812 68.868 0.229 0.000 1.103 16 T HN 0.230 nan 8.240 nan 0.000 0.496 17 R N -0.208 120.253 120.500 -0.065 0.000 2.445 17 R HA 0.578 4.918 4.340 0.000 0.000 0.308 17 R C 1.433 177.655 176.300 -0.130 0.000 0.961 17 R CA -0.432 55.489 56.100 -0.297 0.000 0.862 17 R CB 0.983 30.918 30.300 -0.608 0.000 1.144 17 R HN 0.969 nan 8.270 nan 0.000 0.447 18 G N 1.278 110.010 108.800 -0.112 0.000 2.448 18 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 18 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 18 G C -0.034 174.831 174.900 -0.059 0.000 1.135 18 G CA 0.877 45.940 45.100 -0.061 0.000 0.784 18 G HN 0.630 nan 8.290 nan 0.000 0.543 19 S N -2.582 113.067 115.700 -0.086 0.000 2.671 19 S HA 0.675 5.145 4.470 0.000 0.000 0.277 19 S C 0.901 175.450 174.600 -0.086 0.000 1.165 19 S CA 0.146 58.305 58.200 -0.068 0.000 0.822 19 S CB 1.355 64.523 63.200 -0.054 0.000 1.150 19 S HN 0.506 nan 8.310 nan 0.000 0.479 20 A N 0.740 123.524 122.820 -0.060 0.000 1.902 20 A HA 0.047 4.367 4.320 0.000 0.000 0.217 20 A C 1.628 179.174 177.584 -0.063 0.000 1.181 20 A CA 0.960 52.964 52.037 -0.055 0.000 0.623 20 A CB -0.488 18.492 19.000 -0.033 0.000 0.818 20 A HN 0.601 nan 8.150 nan 0.000 0.443 21 R N -0.278 120.188 120.500 -0.057 0.000 2.609 21 R HA 0.436 4.776 4.340 0.000 0.000 0.326 21 R C 0.150 176.411 176.300 -0.065 0.000 1.090 21 R CA 0.244 56.313 56.100 -0.052 0.000 1.072 21 R CB -1.134 29.144 30.300 -0.036 0.000 1.330 21 R HN 0.404 nan 8.270 nan 0.000 0.572 22 A N 0.487 123.251 122.820 -0.094 0.000 2.477 22 A HA 0.453 4.773 4.320 0.000 0.000 0.246 22 A C 1.423 178.941 177.584 -0.110 0.000 1.078 22 A CA 0.424 52.397 52.037 -0.106 0.000 0.770 22 A CB 0.528 19.444 19.000 -0.140 0.000 1.011 22 A HN 0.370 nan 8.150 nan 0.000 0.494 23 A N 2.503 125.274 122.820 -0.082 0.000 1.969 23 A HA 0.371 4.691 4.320 0.000 0.000 0.218 23 A C 1.262 178.806 177.584 -0.068 0.000 1.169 23 A CA 1.683 53.681 52.037 -0.065 0.000 0.635 23 A CB -0.483 18.487 19.000 -0.050 0.000 0.810 23 A HN 1.616 nan 8.150 nan 0.000 0.445 24 G N -3.078 105.669 108.800 -0.087 0.000 2.605 24 G HA2 0.525 4.485 3.960 0.000 0.000 0.296 24 G HA3 0.525 4.485 3.960 0.000 0.000 0.296 24 G C -1.373 173.462 174.900 -0.109 0.000 1.304 24 G CA -0.628 44.441 45.100 -0.052 0.000 0.941 24 G HN 0.074 nan 8.290 nan 0.000 0.475 25 Y N 0.823 121.094 120.300 -0.048 0.000 2.313 25 Y HA 0.226 4.777 4.550 0.001 0.000 0.332 25 Y C 0.462 176.318 175.900 -0.074 0.000 1.071 25 Y CA -0.376 57.696 58.100 -0.048 0.000 1.169 25 Y CB 1.241 39.673 38.460 -0.047 0.000 1.192 25 Y HN 0.333 nan 8.280 nan 0.000 0.487 26 D N 4.416 124.839 120.400 0.039 0.000 2.458 26 D HA 0.111 4.751 4.640 0.000 0.000 0.243 26 D C -0.466 175.738 176.300 -0.161 0.000 1.146 26 D CA 0.445 54.367 54.000 -0.130 0.000 0.877 26 D CB 0.910 41.553 40.800 -0.261 0.000 1.176 26 D HN 0.394 nan 8.370 nan 0.000 0.461 27 L N 2.394 123.489 121.223 -0.213 0.000 2.317 27 L HA 0.359 4.699 4.340 0.000 0.000 0.281 27 L C -0.515 176.212 176.870 -0.239 0.000 1.024 27 L CA -0.903 53.866 54.840 -0.119 0.000 0.810 27 L CB 0.749 42.785 42.059 -0.037 0.000 1.240 27 L HN 0.280 nan 8.230 nan 0.000 0.427 28 Y N 0.667 120.971 120.300 0.006 0.000 2.409 28 Y HA 0.284 4.833 4.550 -0.001 0.000 0.339 28 Y C 0.604 176.528 175.900 0.041 0.000 1.033 28 Y CA -0.443 57.669 58.100 0.020 0.000 1.094 28 Y CB 2.128 40.590 38.460 0.004 0.000 1.210 28 Y HN 0.497 nan 8.280 nan 0.000 0.456 29 S N 1.365 117.187 115.700 0.202 0.000 2.549 29 S HA 0.363 4.833 4.470 0.000 0.000 0.279 29 S C 0.850 175.532 174.600 0.138 0.000 1.321 29 S CA 0.048 58.368 58.200 0.201 0.000 1.054 29 S CB 0.599 63.938 63.200 0.232 0.000 0.899 29 S HN 0.860 nan 8.310 nan 0.000 0.497 30 A N 4.341 127.213 122.820 0.086 0.000 2.238 30 A HA 0.389 4.709 4.320 0.000 0.000 0.210 30 A C -0.273 176.929 177.584 -0.636 0.000 1.179 30 A CA 0.271 52.168 52.037 -0.233 0.000 0.827 30 A CB -0.020 18.805 19.000 -0.292 0.000 0.856 30 A HN 0.807 nan 8.150 nan 0.000 0.488 31 Y N -0.970 119.338 120.300 0.013 0.000 2.638 31 Y HA 0.407 4.957 4.550 0.001 0.000 0.339 31 Y C -0.759 174.968 175.900 -0.289 0.000 1.084 31 Y CA -1.578 56.381 58.100 -0.234 0.000 1.068 31 Y CB 1.071 39.282 38.460 -0.414 0.000 1.294 31 Y HN 0.026 nan 8.280 nan 0.000 0.480 32 D N 1.172 121.431 120.400 -0.234 0.000 2.249 32 D HA 0.272 4.912 4.640 0.000 0.000 0.246 32 D C -1.397 174.663 176.300 -0.401 0.000 1.114 32 D CA 0.136 54.012 54.000 -0.207 0.000 0.854 32 D CB 1.151 41.871 40.800 -0.134 0.000 1.132 32 D HN 0.381 nan 8.370 nan 0.000 0.461 33 Y N 0.043 120.347 120.300 0.007 0.000 2.477 33 Y HA 0.248 4.798 4.550 -0.000 0.000 0.347 33 Y C 0.367 176.254 175.900 -0.022 0.000 0.981 33 Y CA -0.824 57.279 58.100 0.004 0.000 1.033 33 Y CB 2.224 40.703 38.460 0.031 0.000 1.245 33 Y HN 0.036 nan 8.280 nan 0.000 0.455 34 T N 4.809 119.449 114.554 0.142 0.000 2.788 34 T HA 0.528 4.878 4.350 0.000 0.000 0.296 34 T C -0.330 174.432 174.700 0.105 0.000 1.009 34 T CA -0.458 61.689 62.100 0.078 0.000 0.949 34 T CB -0.101 68.787 68.868 0.034 0.000 0.946 34 T HN 0.360 nan 8.240 nan 0.000 0.453 35 I N 5.866 126.508 120.570 0.119 0.000 2.306 35 I HA 0.300 4.470 4.170 0.000 0.000 0.288 35 I C -2.248 173.922 176.117 0.088 0.000 1.036 35 I CA -2.569 58.797 61.300 0.109 0.000 1.221 35 I CB 1.066 39.148 38.000 0.137 0.000 1.385 35 I HN 0.268 nan 8.210 nan 0.000 0.472 36 P HA 0.158 nan 4.420 nan 0.000 0.271 36 P C -2.499 174.815 177.300 0.023 0.000 1.233 36 P CA -1.174 61.948 63.100 0.038 0.000 0.789 36 P CB -0.270 31.443 31.700 0.023 0.000 0.951 37 P HA 0.059 nan 4.420 nan 0.000 0.268 37 P C 0.159 177.445 177.300 -0.024 0.000 1.205 37 P CA 0.542 63.644 63.100 0.002 0.000 0.771 37 P CB -0.087 31.623 31.700 0.016 0.000 0.858 38 M N -0.778 118.789 119.600 -0.055 0.000 2.461 38 M HA -0.190 4.290 4.480 0.000 0.000 0.203 38 M C -0.210 176.044 176.300 -0.078 0.000 0.428 38 M CA 1.334 56.601 55.300 -0.054 0.000 0.509 38 M CB -1.938 30.650 32.600 -0.020 0.000 1.851 38 M HN 0.477 nan 8.290 nan 0.000 0.834 39 E N 0.371 120.509 120.200 -0.104 0.000 2.410 39 E HA 0.688 5.038 4.350 0.000 0.000 0.269 39 E C -0.121 176.431 176.600 -0.081 0.000 0.937 39 E CA -0.658 55.696 56.400 -0.077 0.000 0.793 39 E CB 2.252 31.935 29.700 -0.027 0.000 1.314 39 E HN 0.432 nan 8.360 nan 0.000 0.447 40 K N -0.643 119.746 120.400 -0.018 0.000 2.350 40 K HA 0.917 5.238 4.320 0.000 0.000 0.241 40 K C -1.116 175.498 176.600 0.023 0.000 0.994 40 K CA -1.002 55.326 56.287 0.068 0.000 0.839 40 K CB 2.225 34.840 32.500 0.191 0.000 1.244 40 K HN 0.377 nan 8.250 nan 0.000 0.443 41 A N 1.081 123.891 122.820 -0.016 0.000 2.574 41 A HA 0.473 4.793 4.320 0.000 0.000 0.297 41 A C -1.370 176.115 177.584 -0.163 0.000 1.062 41 A CA -0.849 51.133 52.037 -0.092 0.000 0.686 41 A CB 1.897 20.813 19.000 -0.140 0.000 1.285 41 A HN 0.373 nan 8.150 nan 0.000 0.403 42 V N 2.172 121.985 119.914 -0.167 0.000 2.385 42 V HA 0.341 4.461 4.120 0.000 0.000 0.269 42 V C -0.145 175.745 176.094 -0.340 0.000 1.043 42 V CA -0.342 61.854 62.300 -0.173 0.000 0.906 42 V CB 1.073 32.855 31.823 -0.069 0.000 0.995 42 V HN 0.594 nan 8.190 nan 0.000 0.467 43 V N 6.437 126.138 119.914 -0.356 0.000 2.350 43 V HA 0.318 4.439 4.120 0.000 0.000 0.276 43 V C 0.331 176.410 176.094 -0.025 0.000 1.028 43 V CA -0.843 61.194 62.300 -0.439 0.000 0.860 43 V CB 1.172 32.789 31.823 -0.343 0.000 0.990 43 V HN 0.805 nan 8.190 nan 0.000 0.453 44 K N 2.414 122.939 120.400 0.209 0.000 2.249 44 K HA 0.329 4.649 4.320 0.000 0.000 0.280 44 K C 1.122 177.904 176.600 0.304 0.000 1.033 44 K CA 0.026 56.478 56.287 0.276 0.000 0.946 44 K CB 1.206 33.915 32.500 0.348 0.000 1.005 44 K HN 0.820 nan 8.250 nan 0.000 0.469 45 T N -2.181 112.501 114.554 0.213 0.000 3.037 45 T HA 0.006 4.356 4.350 0.000 0.000 0.251 45 T C 0.117 174.917 174.700 0.167 0.000 1.079 45 T CA -0.089 62.116 62.100 0.175 0.000 1.067 45 T CB -0.058 68.889 68.868 0.133 0.000 0.948 45 T HN 0.646 nan 8.240 nan 0.000 0.496 46 D N 1.316 121.839 120.400 0.205 0.000 2.837 46 D HA -0.128 4.512 4.640 0.000 0.000 0.230 46 D C -0.129 176.261 176.300 0.149 0.000 1.152 46 D CA 1.070 55.183 54.000 0.187 0.000 0.736 46 D CB -1.840 39.073 40.800 0.189 0.000 1.084 46 D HN 0.885 nan 8.370 nan 0.000 0.429 47 I N -2.526 118.133 120.570 0.149 0.000 2.740 47 I HA 0.553 4.723 4.170 0.000 0.000 0.303 47 I C -0.122 176.079 176.117 0.140 0.000 1.044 47 I CA -1.029 60.369 61.300 0.163 0.000 1.064 47 I CB 1.973 40.081 38.000 0.180 0.000 1.249 47 I HN -0.100 nan 8.210 nan 0.000 0.433 48 Q N 5.805 125.680 119.800 0.126 0.000 2.306 48 Q HA 0.775 5.115 4.340 0.000 0.000 0.265 48 Q C -1.078 174.989 176.000 0.112 0.000 1.022 48 Q CA -0.894 54.954 55.803 0.074 0.000 0.853 48 Q CB 2.777 31.512 28.738 -0.005 0.000 1.327 48 Q HN 0.861 nan 8.270 nan 0.000 0.449 49 I N -1.980 118.649 120.570 0.098 0.000 2.785 49 I HA 0.884 5.054 4.170 0.000 0.000 0.302 49 I C -1.174 174.992 176.117 0.082 0.000 1.069 49 I CA -1.354 60.013 61.300 0.113 0.000 1.045 49 I CB 2.417 40.484 38.000 0.112 0.000 1.236 49 I HN 0.709 nan 8.210 nan 0.000 0.429 50 A N 5.449 128.316 122.820 0.078 0.000 2.323 50 A HA 0.648 4.968 4.320 0.000 0.000 0.305 50 A C -0.631 177.003 177.584 0.083 0.000 1.275 50 A CA -0.505 51.579 52.037 0.077 0.000 0.804 50 A CB 0.524 19.563 19.000 0.066 0.000 1.152 50 A HN 0.570 nan 8.150 nan 0.000 0.487 51 L N 2.863 124.142 121.223 0.092 0.000 2.461 51 L HA 0.306 4.646 4.340 0.000 0.000 0.272 51 L C -1.870 175.047 176.870 0.077 0.000 1.197 51 L CA -1.437 53.448 54.840 0.075 0.000 0.836 51 L CB -0.355 41.766 42.059 0.103 0.000 1.105 51 L HN 0.426 nan 8.230 nan 0.000 0.477 52 P HA 0.106 nan 4.420 nan 0.000 0.270 52 P C -0.590 176.755 177.300 0.074 0.000 1.223 52 P CA -0.317 62.742 63.100 -0.069 0.000 0.785 52 P CB 0.359 31.953 31.700 -0.177 0.000 0.923 53 S N 0.558 116.329 115.700 0.118 0.000 2.562 53 S HA 0.407 4.877 4.470 0.000 0.000 0.281 53 S C 1.302 176.021 174.600 0.199 0.000 1.333 53 S CA 0.752 59.055 58.200 0.172 0.000 1.052 53 S CB -0.135 63.174 63.200 0.182 0.000 0.884 53 S HN 0.925 nan 8.310 nan 0.000 0.506 54 G N 0.386 109.348 108.800 0.270 0.000 2.131 54 G HA2 -0.212 3.748 3.960 0.000 0.000 0.223 54 G HA3 -0.212 3.748 3.960 0.000 0.000 0.223 54 G C 0.113 175.118 174.900 0.175 0.000 0.990 54 G CA -0.153 45.102 45.100 0.258 0.000 0.671 54 G HN 1.463 nan 8.290 nan 0.000 0.521 55 C N -1.243 118.170 119.300 0.189 0.000 3.241 55 C HA 0.964 5.424 4.460 0.000 0.000 0.312 55 C C -0.342 174.783 174.990 0.225 0.000 1.350 55 C CA -1.119 57.978 59.018 0.132 0.000 1.415 55 C CB 1.151 28.918 27.740 0.046 0.000 1.770 55 C HN 1.527 nan 8.230 nan 0.000 0.466 56 Y N 0.394 120.733 120.300 0.065 0.000 2.621 56 Y HA 0.822 5.372 4.550 0.001 0.000 0.334 56 Y C 0.044 175.978 175.900 0.056 0.000 1.074 56 Y CA -0.693 57.453 58.100 0.076 0.000 1.149 56 Y CB 1.055 39.553 38.460 0.062 0.000 1.302 56 Y HN 1.154 nan 8.280 nan 0.000 0.501 57 G N 2.271 111.094 108.800 0.039 0.000 2.329 57 G HA2 0.432 4.392 3.960 0.000 0.000 0.309 57 G HA3 0.432 4.392 3.960 0.000 0.000 0.309 57 G C -1.157 173.706 174.900 -0.061 0.000 1.110 57 G CA -1.044 44.016 45.100 -0.067 0.000 0.923 57 G HN 0.808 nan 8.290 nan 0.000 0.430 58 R N 2.877 123.237 120.500 -0.233 0.000 2.229 58 R HA 0.390 4.730 4.340 0.000 0.000 0.328 58 R C -0.504 175.782 176.300 -0.025 0.000 1.009 58 R CA -0.536 55.528 56.100 -0.060 0.000 0.864 58 R CB 1.111 31.343 30.300 -0.114 0.000 1.085 58 R HN 0.284 nan 8.270 nan 0.000 0.453 59 V N 4.655 124.573 119.914 0.007 0.000 2.405 59 V HA 0.363 4.483 4.120 0.000 0.000 0.264 59 V C 0.317 176.395 176.094 -0.027 0.000 1.048 59 V CA -0.170 62.119 62.300 -0.018 0.000 0.966 59 V CB 0.696 32.500 31.823 -0.030 0.000 1.015 59 V HN 0.894 nan 8.190 nan 0.000 0.477 60 A N 8.321 131.121 122.820 -0.033 0.000 2.356 60 A HA 0.979 5.299 4.320 0.000 0.000 0.323 60 A C -2.722 174.837 177.584 -0.041 0.000 1.119 60 A CA -2.016 50.003 52.037 -0.031 0.000 0.790 60 A CB 1.624 20.608 19.000 -0.027 0.000 1.273 60 A HN 0.596 nan 8.150 nan 0.000 0.452 61 P HA 0.269 nan 4.420 nan 0.000 0.274 61 P C -0.809 176.472 177.300 -0.032 0.000 1.231 61 P CA -0.214 62.864 63.100 -0.037 0.000 0.790 61 P CB 0.533 32.222 31.700 -0.018 0.000 0.951 62 R N 1.000 121.481 120.500 -0.032 0.000 2.357 62 R HA 0.251 4.591 4.340 0.000 0.000 0.296 62 R C 1.409 177.702 176.300 -0.011 0.000 1.052 62 R CA -0.359 55.726 56.100 -0.025 0.000 0.988 62 R CB 0.295 30.582 30.300 -0.022 0.000 1.025 62 R HN 0.462 nan 8.270 nan 0.000 0.469 63 S N 1.787 117.479 115.700 -0.012 0.000 2.355 63 S HA -0.123 4.347 4.470 0.000 0.000 0.222 63 S C 1.951 176.548 174.600 -0.006 0.000 1.031 63 S CA 1.524 59.717 58.200 -0.011 0.000 0.993 63 S CB -0.182 63.008 63.200 -0.017 0.000 0.859 63 S HN 0.916 nan 8.310 nan 0.000 0.453 64 G N 1.789 110.593 108.800 0.007 0.000 2.418 64 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 64 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 64 G C 1.325 176.255 174.900 0.050 0.000 1.158 64 G CA 0.524 45.636 45.100 0.020 0.000 0.771 64 G HN 0.416 nan 8.290 nan 0.000 0.545 65 L N 0.538 121.808 121.223 0.079 0.000 2.083 65 L HA -0.075 4.265 4.340 0.000 0.000 0.209 65 L C 3.397 180.294 176.870 0.046 0.000 1.083 65 L CA 1.008 55.914 54.840 0.111 0.000 0.752 65 L CB -0.463 41.619 42.059 0.038 0.000 0.899 65 L HN 0.337 nan 8.230 nan 0.000 0.433 66 A N 0.134 122.965 122.820 0.019 0.000 1.855 66 A HA -0.120 4.200 4.320 0.000 0.000 0.215 66 A C 2.515 180.084 177.584 -0.025 0.000 1.191 66 A CA 1.685 53.735 52.037 0.023 0.000 0.613 66 A CB -0.685 18.325 19.000 0.017 0.000 0.829 66 A HN 0.377 nan 8.150 nan 0.000 0.442 67 A N -0.627 122.162 122.820 -0.051 0.000 1.929 67 A HA -0.071 4.249 4.320 0.000 0.000 0.216 67 A C 2.095 179.604 177.584 -0.126 0.000 1.176 67 A CA 1.800 53.780 52.037 -0.094 0.000 0.628 67 A CB -0.267 18.688 19.000 -0.074 0.000 0.816 67 A HN 0.538 nan 8.150 nan 0.000 0.444 68 K N -1.994 118.315 120.400 -0.151 0.000 2.202 68 K HA 0.104 4.424 4.320 0.000 0.000 0.201 68 K C 1.031 177.403 176.600 -0.379 0.000 1.051 68 K CA 1.097 57.194 56.287 -0.315 0.000 0.977 68 K CB 0.054 32.269 32.500 -0.475 0.000 0.792 68 K HN 0.671 nan 8.250 nan 0.000 0.469 69 H N -1.939 117.157 119.070 0.044 0.000 3.058 69 H HA 0.194 4.749 4.556 -0.000 0.000 0.266 69 H C -0.807 174.593 175.328 0.120 0.000 1.135 69 H CA -0.317 55.769 56.048 0.063 0.000 1.174 69 H CB 0.664 30.427 29.762 0.001 0.000 1.581 69 H HN -0.044 nan 8.280 nan 0.000 0.553 70 F N 1.244 121.214 119.950 0.034 0.000 3.080 70 F HA -0.210 4.318 4.527 0.000 0.000 0.292 70 F C -0.956 174.861 175.800 0.029 0.000 0.891 70 F CA -0.298 57.743 58.000 0.069 0.000 1.086 70 F CB -1.352 37.716 39.000 0.113 0.000 1.095 70 F HN 0.034 nan 8.300 nan 0.000 0.633 71 I N 0.960 121.611 120.570 0.134 0.000 2.385 71 I HA 0.353 4.523 4.170 0.000 0.000 0.294 71 I C 0.456 176.600 176.117 0.044 0.000 0.988 71 I CA -0.114 61.136 61.300 -0.083 0.000 1.265 71 I CB 1.498 39.270 38.000 -0.379 0.000 1.388 71 I HN 0.074 nan 8.210 nan 0.000 0.480 72 D N 4.078 124.484 120.400 0.010 0.000 2.523 72 D HA 0.548 5.188 4.640 0.000 0.000 0.236 72 D C -1.295 174.902 176.300 -0.173 0.000 1.094 72 D CA -0.302 53.741 54.000 0.071 0.000 0.942 72 D CB 2.589 43.637 40.800 0.414 0.000 1.447 72 D HN 0.096 nan 8.370 nan 0.000 0.479 73 V N 1.665 121.466 119.914 -0.188 0.000 2.384 73 V HA 0.750 4.870 4.120 0.000 0.000 0.287 73 V C 1.024 176.845 176.094 -0.454 0.000 1.020 73 V CA -0.512 61.578 62.300 -0.349 0.000 0.850 73 V CB 1.165 32.877 31.823 -0.186 0.000 0.987 73 V HN 0.608 nan 8.190 nan 0.000 0.436 74 G N 2.536 110.809 108.800 -0.877 0.000 2.535 74 G HA2 0.664 4.624 3.960 0.000 0.000 0.303 74 G HA3 0.664 4.624 3.960 0.000 0.000 0.303 74 G C 0.540 175.302 174.900 -0.230 0.000 1.237 74 G CA 0.295 45.038 45.100 -0.595 0.000 0.986 74 G HN 1.448 nan 8.290 nan 0.000 0.494 75 A N -1.028 121.755 122.820 -0.061 0.000 5.324 75 A HA 0.224 4.544 4.320 0.000 0.000 0.337 75 A C 2.322 179.882 177.584 -0.039 0.000 1.730 75 A CA 3.409 55.424 52.037 -0.036 0.000 0.711 75 A CB -1.406 17.562 19.000 -0.054 0.000 1.434 75 A HN 2.925 nan 8.150 nan 0.000 0.400 76 G N -4.103 104.668 108.800 -0.048 0.000 2.159 76 G HA2 0.123 4.083 3.960 0.000 0.000 0.227 76 G HA3 0.123 4.083 3.960 0.000 0.000 0.227 76 G C 0.296 175.227 174.900 0.053 0.000 0.986 76 G CA 0.717 45.806 45.100 -0.018 0.000 0.651 76 G HN 1.953 nan 8.290 nan 0.000 0.523 77 V N 2.140 122.078 119.914 0.038 0.000 2.368 77 V HA 0.524 4.644 4.120 0.000 0.000 0.266 77 V C 0.628 176.747 176.094 0.042 0.000 1.045 77 V CA -0.296 62.059 62.300 0.093 0.000 0.899 77 V CB 1.193 32.978 31.823 -0.063 0.000 1.006 77 V HN 0.312 nan 8.190 nan 0.000 0.470 78 I N 4.441 125.102 120.570 0.152 0.000 2.330 78 I HA 0.339 4.509 4.170 0.000 0.000 0.289 78 I C 0.011 176.241 176.117 0.187 0.000 1.001 78 I CA -0.586 60.757 61.300 0.071 0.000 1.193 78 I CB 1.256 39.306 38.000 0.083 0.000 1.345 78 I HN 0.478 nan 8.210 nan 0.000 0.461 79 D N 5.330 125.808 120.400 0.130 0.000 2.382 79 D HA -0.009 4.631 4.640 0.000 0.000 0.240 79 D C 1.129 177.562 176.300 0.223 0.000 1.146 79 D CA 0.094 54.201 54.000 0.178 0.000 0.897 79 D CB 1.124 42.003 40.800 0.131 0.000 1.197 79 D HN 0.545 nan 8.370 nan 0.000 0.432 80 E N 0.267 120.600 120.200 0.223 0.000 2.147 80 E HA -0.222 4.128 4.350 0.000 0.000 0.199 80 E C 0.805 177.492 176.600 0.145 0.000 1.005 80 E CA 1.249 57.763 56.400 0.189 0.000 0.810 80 E CB 0.216 30.028 29.700 0.186 0.000 0.736 80 E HN 0.464 nan 8.360 nan 0.000 0.460 81 D N -0.900 119.577 120.400 0.128 0.000 2.328 81 D HA -0.120 4.520 4.640 0.000 0.000 0.221 81 D C -0.058 176.317 176.300 0.125 0.000 1.072 81 D CA -0.289 53.766 54.000 0.092 0.000 0.850 81 D CB -0.599 40.230 40.800 0.049 0.000 0.922 81 D HN 0.102 nan 8.370 nan 0.000 0.516 82 Y N 1.913 122.243 120.300 0.050 0.000 2.496 82 Y HA 0.227 4.776 4.550 -0.000 0.000 0.334 82 Y C 0.794 176.722 175.900 0.046 0.000 1.080 82 Y CA -0.104 58.024 58.100 0.047 0.000 1.355 82 Y CB 0.650 39.144 38.460 0.057 0.000 1.193 82 Y HN -0.244 nan 8.280 nan 0.000 0.523 83 R N 4.132 124.312 120.500 -0.534 0.000 2.565 83 R HA 0.252 4.592 4.340 0.000 0.000 0.347 83 R C 0.518 176.489 176.300 -0.550 0.000 1.010 83 R CA 0.300 56.164 56.100 -0.394 0.000 1.126 83 R CB 0.502 30.689 30.300 -0.187 0.000 1.331 83 R HN 0.857 nan 8.270 nan 0.000 0.552 84 G N 0.607 108.681 108.800 -1.210 0.000 2.543 84 G HA2 0.011 3.971 3.960 0.000 0.000 0.290 84 G HA3 0.011 3.971 3.960 0.000 0.000 0.290 84 G C -0.097 174.646 174.900 -0.262 0.000 1.310 84 G CA -0.408 44.275 45.100 -0.696 0.000 1.025 84 G HN 0.057 nan 8.290 nan 0.000 0.502 85 N N -0.668 118.051 118.700 0.032 0.000 2.483 85 N HA 0.014 4.754 4.740 0.000 0.000 0.264 85 N C 0.038 175.716 175.510 0.281 0.000 1.197 85 N CA -0.133 53.006 53.050 0.148 0.000 0.927 85 N CB 1.005 39.577 38.487 0.142 0.000 1.065 85 N HN 0.045 nan 8.380 nan 0.000 0.461 86 V N 3.069 123.128 119.914 0.242 0.000 2.415 86 V HA 0.316 4.436 4.120 0.000 0.000 0.267 86 V C 1.170 177.351 176.094 0.145 0.000 1.042 86 V CA -0.399 62.036 62.300 0.225 0.000 1.000 86 V CB 0.343 32.268 31.823 0.171 0.000 1.015 86 V HN 0.694 nan 8.190 nan 0.000 0.478 87 G N 3.941 112.803 108.800 0.103 0.000 2.371 87 G HA2 0.588 4.548 3.960 0.000 0.000 0.326 87 G HA3 0.588 4.548 3.960 0.000 0.000 0.326 87 G C -0.990 173.903 174.900 -0.012 0.000 1.127 87 G CA -0.445 44.683 45.100 0.047 0.000 0.885 87 G HN 0.506 nan 8.290 nan 0.000 0.477 88 V N 2.067 121.954 119.914 -0.046 0.000 2.409 88 V HA 0.262 4.382 4.120 0.000 0.000 0.291 88 V C -0.021 175.982 176.094 -0.153 0.000 1.020 88 V CA -0.682 61.562 62.300 -0.093 0.000 0.848 88 V CB 1.676 33.451 31.823 -0.079 0.000 0.990 88 V HN 0.521 nan 8.190 nan 0.000 0.430 89 V N 7.047 126.843 119.914 -0.196 0.000 2.372 89 V HA 0.317 4.437 4.120 0.000 0.000 0.261 89 V C 0.096 175.931 176.094 -0.432 0.000 1.055 89 V CA -0.142 61.998 62.300 -0.266 0.000 0.930 89 V CB 0.802 32.476 31.823 -0.248 0.000 1.031 89 V HN 0.586 nan 8.190 nan 0.000 0.479 90 L N 5.999 127.030 121.223 -0.320 0.000 2.275 90 L HA 0.565 4.905 4.340 0.000 0.000 0.288 90 L C -0.471 176.271 176.870 -0.213 0.000 1.046 90 L CA -0.144 54.511 54.840 -0.308 0.000 0.805 90 L CB 1.229 43.185 42.059 -0.172 0.000 1.193 90 L HN 0.465 nan 8.230 nan 0.000 0.426 91 F N 2.368 122.131 119.950 -0.312 0.000 2.415 91 F HA 0.271 4.798 4.527 0.000 0.000 0.348 91 F C 0.574 175.969 175.800 -0.676 0.000 1.119 91 F CA -0.766 56.884 58.000 -0.582 0.000 1.069 91 F CB 1.364 39.834 39.000 -0.884 0.000 1.124 91 F HN 0.536 nan 8.300 nan 0.000 0.472 92 N N 3.866 122.324 118.700 -0.403 0.000 2.546 92 N HA 0.201 4.941 4.740 0.000 0.000 0.238 92 N C -0.264 174.986 175.510 -0.433 0.000 0.984 92 N CA -0.448 52.395 53.050 -0.345 0.000 0.935 92 N CB 0.478 38.889 38.487 -0.127 0.000 1.122 92 N HN 0.469 nan 8.380 nan 0.000 0.510 93 F N 1.495 121.261 119.950 -0.306 0.000 2.765 93 F HA 0.283 4.810 4.527 -0.000 0.000 0.302 93 F C 1.852 177.201 175.800 -0.751 0.000 1.111 93 F CA -0.416 57.173 58.000 -0.685 0.000 1.359 93 F CB -0.166 38.090 39.000 -1.241 0.000 1.097 93 F HN 0.352 nan 8.300 nan 0.000 0.577 94 G N 0.252 108.941 108.800 -0.186 0.000 2.634 94 G HA2 0.135 4.095 3.960 0.000 0.000 0.255 94 G HA3 0.135 4.095 3.960 0.000 0.000 0.255 94 G C 0.895 175.816 174.900 0.036 0.000 1.205 94 G CA -0.469 44.660 45.100 0.048 0.000 0.884 94 G HN 0.046 nan 8.290 nan 0.000 0.549 95 K N -0.161 120.294 120.400 0.092 0.000 2.404 95 K HA 0.155 4.475 4.320 0.000 0.000 0.194 95 K C 0.388 177.030 176.600 0.071 0.000 1.023 95 K CA 0.353 56.681 56.287 0.067 0.000 1.094 95 K CB 0.704 33.248 32.500 0.074 0.000 0.841 95 K HN 0.509 nan 8.250 nan 0.000 0.523 96 E N 1.173 121.431 120.200 0.096 0.000 2.299 96 E HA 0.156 4.506 4.350 0.000 0.000 0.265 96 E C -0.965 175.702 176.600 0.112 0.000 0.911 96 E CA -0.770 55.689 56.400 0.098 0.000 0.789 96 E CB 1.588 31.357 29.700 0.116 0.000 1.246 96 E HN 0.021 nan 8.360 nan 0.000 0.427 97 K N 0.975 121.431 120.400 0.093 0.000 2.414 97 K HA 0.157 4.477 4.320 0.000 0.000 0.272 97 K C -0.783 175.912 176.600 0.158 0.000 0.993 97 K CA -0.078 56.269 56.287 0.100 0.000 0.964 97 K CB 0.548 33.082 32.500 0.057 0.000 0.925 97 K HN 0.377 nan 8.250 nan 0.000 0.487 98 F N 1.775 121.722 119.950 -0.005 0.000 2.449 98 F HA 0.217 4.743 4.527 -0.001 0.000 0.342 98 F C -0.542 175.247 175.800 -0.018 0.000 1.127 98 F CA -0.765 57.218 58.000 -0.029 0.000 0.975 98 F CB 1.441 40.420 39.000 -0.035 0.000 1.146 98 F HN 0.527 nan 8.300 nan 0.000 0.444 99 E N 5.860 125.660 120.200 -0.668 0.000 2.115 99 E HA 0.262 4.612 4.350 0.000 0.000 0.282 99 E C -0.898 175.304 176.600 -0.663 0.000 0.987 99 E CA -0.442 55.670 56.400 -0.479 0.000 0.797 99 E CB 2.116 31.637 29.700 -0.297 0.000 1.086 99 E HN 0.331 nan 8.360 nan 0.000 0.397 100 V N 4.844 124.592 119.914 -0.276 0.000 2.370 100 V HA 0.179 4.299 4.120 0.000 0.000 0.279 100 V C 0.332 176.417 176.094 -0.014 0.000 1.029 100 V CA -0.666 61.577 62.300 -0.095 0.000 0.870 100 V CB 1.064 32.983 31.823 0.161 0.000 0.984 100 V HN 0.377 nan 8.190 nan 0.000 0.451 101 K N 3.419 123.797 120.400 -0.037 0.000 2.123 101 K HA 0.384 4.704 4.320 0.000 0.000 0.259 101 K C -0.075 176.540 176.600 0.024 0.000 0.960 101 K CA -0.959 55.317 56.287 -0.019 0.000 0.872 101 K CB 1.671 34.147 32.500 -0.040 0.000 1.079 101 K HN 0.593 nan 8.250 nan 0.000 0.440 102 K N 0.367 120.765 120.400 -0.004 0.000 2.491 102 K HA -0.059 4.261 4.320 0.000 0.000 0.279 102 K C 0.691 177.308 176.600 0.028 0.000 1.026 102 K CA 1.500 57.781 56.287 -0.010 0.000 1.070 102 K CB -0.219 32.234 32.500 -0.078 0.000 0.887 102 K HN 0.806 nan 8.250 nan 0.000 0.481 103 G N 3.112 111.958 108.800 0.076 0.000 2.195 103 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 103 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 103 G C -0.419 174.632 174.900 0.251 0.000 0.984 103 G CA 0.136 45.312 45.100 0.127 0.000 0.633 103 G HN 0.724 nan 8.290 nan 0.000 0.525 104 D N 0.746 121.248 120.400 0.169 0.000 2.382 104 D HA 0.404 5.044 4.640 0.000 0.000 0.245 104 D C 1.010 177.363 176.300 0.090 0.000 1.120 104 D CA -0.042 54.036 54.000 0.129 0.000 0.890 104 D CB 0.481 41.324 40.800 0.071 0.000 1.201 104 D HN 0.306 nan 8.370 nan 0.000 0.433 105 R N 2.316 122.795 120.500 -0.035 0.000 2.316 105 R HA 0.142 4.482 4.340 0.000 0.000 0.314 105 R C 0.485 176.727 176.300 -0.096 0.000 1.069 105 R CA -0.293 55.654 56.100 -0.255 0.000 0.959 105 R CB 0.787 30.917 30.300 -0.284 0.000 0.987 105 R HN 0.385 nan 8.270 nan 0.000 0.446 106 I N 1.272 121.781 120.570 -0.102 0.000 4.312 106 I HA 0.277 4.447 4.170 0.000 0.000 0.324 106 I C 0.493 176.579 176.117 -0.051 0.000 1.298 106 I CA 0.447 61.734 61.300 -0.021 0.000 1.231 106 I CB 0.153 38.163 38.000 0.017 0.000 1.152 106 I HN 0.647 nan 8.210 nan 0.000 0.421 107 A N 0.820 123.588 122.820 -0.087 0.000 2.467 107 A HA 0.702 5.022 4.320 0.000 0.000 0.301 107 A C -1.438 176.095 177.584 -0.085 0.000 1.126 107 A CA -0.491 51.500 52.037 -0.076 0.000 0.632 107 A CB 1.240 20.200 19.000 -0.067 0.000 1.331 107 A HN 0.117 nan 8.150 nan 0.000 0.482 108 Q N -0.254 119.510 119.800 -0.060 0.000 2.397 108 Q HA 0.771 5.111 4.340 0.000 0.000 0.275 108 Q C -1.866 174.123 176.000 -0.020 0.000 1.090 108 Q CA -0.833 54.944 55.803 -0.044 0.000 0.809 108 Q CB 2.073 30.782 28.738 -0.049 0.000 1.362 108 Q HN 0.880 nan 8.270 nan 0.000 0.431 109 L N 2.957 124.189 121.223 0.015 0.000 2.280 109 L HA 0.560 4.900 4.340 0.000 0.000 0.287 109 L C -1.508 175.379 176.870 0.028 0.000 1.023 109 L CA -0.454 54.399 54.840 0.022 0.000 0.819 109 L CB 1.161 43.244 42.059 0.041 0.000 1.212 109 L HN 0.714 nan 8.230 nan 0.000 0.420 110 I N 4.390 124.941 120.570 -0.031 0.000 2.404 110 I HA 0.278 4.448 4.170 0.000 0.000 0.293 110 I C -0.522 175.523 176.117 -0.120 0.000 0.992 110 I CA -0.604 60.661 61.300 -0.058 0.000 1.149 110 I CB 1.626 39.576 38.000 -0.083 0.000 1.315 110 I HN 0.536 nan 8.210 nan 0.000 0.446 111 C N 5.494 124.747 119.300 -0.080 0.000 2.158 111 C HA 0.182 4.642 4.460 0.000 0.000 0.350 111 C C 0.528 175.429 174.990 -0.149 0.000 1.064 111 C CA -0.754 58.200 59.018 -0.108 0.000 1.507 111 C CB -1.550 26.175 27.740 -0.025 0.000 1.934 111 C HN 0.555 nan 8.230 nan 0.000 0.479 112 E N 2.562 122.573 120.200 -0.315 0.000 2.223 112 E HA 0.132 4.482 4.350 0.000 0.000 0.282 112 E C 0.087 176.620 176.600 -0.112 0.000 1.046 112 E CA -0.004 56.237 56.400 -0.265 0.000 0.857 112 E CB 0.862 30.269 29.700 -0.488 0.000 1.055 112 E HN 0.599 nan 8.360 nan 0.000 0.409 113 R N 2.960 123.446 120.500 -0.023 0.000 2.401 113 R HA 0.289 4.629 4.340 0.000 0.000 0.299 113 R C 0.545 176.877 176.300 0.054 0.000 1.064 113 R CA 0.131 56.248 56.100 0.028 0.000 1.000 113 R CB 0.085 30.404 30.300 0.031 0.000 0.973 113 R HN 0.504 nan 8.270 nan 0.000 0.438 114 I N -1.431 119.166 120.570 0.045 0.000 3.239 114 I HA 0.613 4.784 4.170 0.000 0.000 0.314 114 I C -1.061 175.036 176.117 -0.034 0.000 1.126 114 I CA -1.207 60.091 61.300 -0.003 0.000 0.973 114 I CB 1.652 39.623 38.000 -0.049 0.000 1.252 114 I HN 0.240 nan 8.210 nan 0.000 0.463 115 F N 1.985 121.781 119.950 -0.257 0.000 2.522 115 F HA 0.609 5.136 4.527 -0.000 0.000 0.324 115 F C -1.443 174.163 175.800 -0.324 0.000 1.077 115 F CA -1.445 56.434 58.000 -0.201 0.000 0.944 115 F CB 1.773 40.731 39.000 -0.070 0.000 1.175 115 F HN 0.304 nan 8.300 nan 0.000 0.468 116 Y N 4.906 124.896 120.300 -0.516 0.000 2.915 116 Y HA 0.358 4.908 4.550 0.000 0.000 0.350 116 Y C -2.080 173.402 175.900 -0.698 0.000 1.061 116 Y CA -2.257 55.585 58.100 -0.430 0.000 1.179 116 Y CB -0.499 37.830 38.460 -0.218 0.000 1.180 116 Y HN 0.322 nan 8.280 nan 0.000 0.605 117 P HA 0.144 nan 4.420 nan 0.000 0.277 117 P C -0.210 176.989 177.300 -0.169 0.000 1.240 117 P CA -0.337 62.479 63.100 -0.474 0.000 0.798 117 P CB 1.433 33.026 31.700 -0.178 0.000 0.979 118 E N 1.139 121.279 120.200 -0.100 0.000 2.366 118 E HA 0.213 4.563 4.350 0.000 0.000 0.266 118 E C 0.029 176.621 176.600 -0.014 0.000 1.051 118 E CA -0.568 55.807 56.400 -0.041 0.000 0.884 118 E CB 1.063 30.749 29.700 -0.023 0.000 1.006 118 E HN 0.426 nan 8.360 nan 0.000 0.417 119 I N 1.236 121.802 120.570 -0.007 0.000 2.440 119 I HA 0.066 4.236 4.170 0.000 0.000 0.294 119 I C 0.005 176.127 176.117 0.008 0.000 0.995 119 I CA 0.058 61.360 61.300 0.003 0.000 1.306 119 I CB 0.715 38.716 38.000 0.001 0.000 1.407 119 I HN 0.414 nan 8.210 nan 0.000 0.501 120 E N 6.785 126.993 120.200 0.013 0.000 2.241 120 E HA 0.246 4.596 4.350 0.000 0.000 0.263 120 E C -1.302 175.306 176.600 0.013 0.000 0.882 120 E CA -0.706 55.703 56.400 0.014 0.000 0.769 120 E CB 1.180 30.892 29.700 0.019 0.000 1.185 120 E HN 0.645 nan 8.360 nan 0.000 0.415 121 E N 3.868 124.074 120.200 0.010 0.000 2.229 121 E HA 0.323 4.673 4.350 0.000 0.000 0.283 121 E C -0.606 175.999 176.600 0.009 0.000 1.030 121 E CA -0.699 55.707 56.400 0.009 0.000 0.836 121 E CB 1.130 30.834 29.700 0.006 0.000 1.068 121 E HN 0.379 nan 8.360 nan 0.000 0.401 122 V N 1.619 121.539 119.914 0.010 0.000 3.046 122 V HA 0.323 4.443 4.120 0.000 0.000 0.316 122 V C 0.609 176.708 176.094 0.008 0.000 1.104 122 V CA -0.785 61.520 62.300 0.009 0.000 1.006 122 V CB 1.900 33.730 31.823 0.011 0.000 1.058 122 V HN 0.686 nan 8.190 nan 0.000 0.440 123 Q N 0.909 120.713 119.800 0.007 0.000 2.212 123 Q HA 0.409 4.749 4.340 0.000 0.000 0.199 123 Q C 0.723 176.727 176.000 0.006 0.000 0.950 123 Q CA 1.477 57.284 55.803 0.006 0.000 0.863 123 Q CB 0.674 29.415 28.738 0.005 0.000 0.944 123 Q HN 1.058 nan 8.270 nan 0.000 0.465 124 A N -0.090 122.734 122.820 0.007 0.000 2.449 124 A HA 0.404 4.724 4.320 0.000 0.000 0.302 124 A C 0.149 177.738 177.584 0.008 0.000 1.048 124 A CA -0.501 51.540 52.037 0.007 0.000 0.708 124 A CB 0.914 19.917 19.000 0.006 0.000 1.274 124 A HN 0.069 nan 8.150 nan 0.000 0.410 125 L N 1.005 122.232 121.223 0.008 0.000 2.261 125 L HA -0.082 4.258 4.340 0.000 0.000 0.216 125 L C 1.608 178.484 176.870 0.010 0.000 1.114 125 L CA 2.355 57.201 54.840 0.010 0.000 0.777 125 L CB -0.529 41.536 42.059 0.010 0.000 0.910 125 L HN 0.860 nan 8.230 nan 0.000 0.440 126 D N -2.445 117.960 120.400 0.008 0.000 2.395 126 D HA -0.007 4.633 4.640 0.000 0.000 0.226 126 D C -0.100 176.205 176.300 0.008 0.000 1.146 126 D CA -0.336 53.669 54.000 0.008 0.000 0.830 126 D CB -0.374 40.430 40.800 0.007 0.000 0.958 126 D HN 0.087 nan 8.370 nan 0.000 0.501 127 D N 0.852 121.257 120.400 0.009 0.000 2.414 127 D HA 0.170 4.811 4.640 0.000 0.000 0.242 127 D C 0.423 176.728 176.300 0.010 0.000 1.129 127 D CA 0.542 54.547 54.000 0.009 0.000 0.885 127 D CB 1.289 42.094 40.800 0.009 0.000 1.198 127 D HN 0.011 nan 8.370 nan 0.000 0.437 128 T N 0.000 114.559 114.554 0.009 0.000 3.816 128 T HA 0.000 4.350 4.350 0.000 0.000 0.228 128 T CA 0.000 62.106 62.100 0.009 0.000 1.349 128 T CB 0.000 68.873 68.868 0.008 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658