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 1azb_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYNLKEM VVDKScKQFT VHLKHVGKMA KVAMGHNWVL DATA SEQUENCE TKEADKQGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM MKGTLKLSN 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 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 Q N -0.260 119.550 119.800 0.017 0.000 2.394 2 Q HA 0.348 4.691 4.340 0.005 0.000 0.248 2 Q C -0.733 175.290 176.000 0.038 0.000 0.992 2 Q CA 0.016 55.818 55.803 -0.002 0.000 0.888 2 Q CB 0.914 29.634 28.738 -0.029 0.000 1.257 2 Q HN 0.645 nan 8.270 nan 0.000 0.462 3 c N 2.912 121.499 118.600 -0.021 0.000 2.361 3 c HA 0.362 4.935 4.570 0.005 0.000 0.336 3 c C -0.086 173.678 174.090 -0.543 0.000 1.406 3 c CA -0.241 56.102 56.329 0.024 0.000 1.763 3 c CB -1.161 41.355 42.510 0.011 0.000 2.761 3 c HN 0.642 nan 8.230 nan 0.000 0.566 4 E N 0.288 120.122 120.200 -0.610 0.000 2.413 4 E HA 0.745 5.098 4.350 0.005 0.000 0.277 4 E C -1.080 175.185 176.600 -0.558 0.000 0.958 4 E CA -0.380 55.501 56.400 -0.866 0.000 0.779 4 E CB 2.451 31.924 29.700 -0.378 0.000 1.278 4 E HN 0.372 nan 8.360 nan 0.000 0.456 5 A N 1.011 123.507 122.820 -0.539 0.000 2.574 5 A HA 0.661 4.984 4.320 0.005 0.000 0.297 5 A C -1.094 176.384 177.584 -0.177 0.000 1.062 5 A CA -0.603 51.322 52.037 -0.188 0.000 0.686 5 A CB 2.013 21.022 19.000 0.015 0.000 1.285 5 A HN 0.370 nan 8.150 nan 0.000 0.403 6 T N 1.936 116.452 114.554 -0.063 0.000 2.797 6 T HA 0.616 4.969 4.350 0.005 0.000 0.279 6 T C -0.508 174.144 174.700 -0.081 0.000 0.991 6 T CA -0.063 62.014 62.100 -0.038 0.000 0.979 6 T CB 0.829 69.701 68.868 0.006 0.000 0.943 6 T HN 0.633 nan 8.240 nan 0.000 0.444 7 I N 2.362 122.860 120.570 -0.119 0.000 2.498 7 I HA 0.461 4.634 4.170 0.005 0.000 0.290 7 I C -0.698 175.421 176.117 0.004 0.000 1.032 7 I CA -0.740 60.498 61.300 -0.104 0.000 1.073 7 I CB 1.704 39.538 38.000 -0.276 0.000 1.251 7 I HN 0.584 nan 8.210 nan 0.000 0.426 8 E N 5.119 125.361 120.200 0.070 0.000 2.214 8 E HA 0.472 4.825 4.350 0.005 0.000 0.274 8 E C -0.997 175.698 176.600 0.157 0.000 0.977 8 E CA -0.710 55.751 56.400 0.101 0.000 0.827 8 E CB 1.880 31.622 29.700 0.071 0.000 1.130 8 E HN 0.633 nan 8.360 nan 0.000 0.394 9 S N 1.884 117.631 115.700 0.077 0.000 2.542 9 S HA 0.626 5.099 4.470 0.005 0.000 0.293 9 S C -0.537 173.945 174.600 -0.196 0.000 1.089 9 S CA -1.028 57.100 58.200 -0.120 0.000 0.961 9 S CB 1.515 64.531 63.200 -0.306 0.000 1.062 9 S HN 0.647 nan 8.310 nan 0.000 0.483 10 N N -0.321 118.236 118.700 -0.239 0.000 3.343 10 N HA 0.411 5.154 4.740 0.005 0.000 0.330 10 N C -0.708 174.827 175.510 0.042 0.000 1.560 10 N CA -0.837 52.174 53.050 -0.066 0.000 0.752 10 N CB -0.333 38.155 38.487 0.001 0.000 1.863 10 N HN 0.376 nan 8.380 nan 0.000 0.636 11 D N -0.711 119.758 120.400 0.115 0.000 2.363 11 D HA 0.115 4.758 4.640 0.005 0.000 0.220 11 D C 0.753 177.065 176.300 0.021 0.000 0.994 11 D CA 0.780 54.844 54.000 0.107 0.000 0.890 11 D CB -0.188 40.670 40.800 0.098 0.000 0.906 11 D HN 0.642 nan 8.370 nan 0.000 0.530 12 A N -0.288 122.521 122.820 -0.018 0.000 2.345 12 A HA 0.264 4.587 4.320 0.005 0.000 0.225 12 A C 0.992 178.508 177.584 -0.114 0.000 1.243 12 A CA -0.195 51.810 52.037 -0.054 0.000 0.875 12 A CB -0.352 18.624 19.000 -0.040 0.000 0.929 12 A HN 0.129 nan 8.150 nan 0.000 0.502 13 M N -0.714 118.791 119.600 -0.158 0.000 2.347 13 M HA -0.198 4.285 4.480 0.005 0.000 0.198 13 M C -0.615 175.487 176.300 -0.329 0.000 0.549 13 M CA 0.818 55.933 55.300 -0.308 0.000 0.481 13 M CB -1.369 31.038 32.600 -0.321 0.000 1.393 13 M HN 0.659 nan 8.290 nan 0.000 0.905 14 Q N -0.958 118.652 119.800 -0.317 0.000 2.456 14 Q HA 0.669 5.012 4.340 0.005 0.000 0.283 14 Q C -1.323 174.542 176.000 -0.224 0.000 1.084 14 Q CA -0.974 54.694 55.803 -0.225 0.000 0.801 14 Q CB 1.981 30.668 28.738 -0.086 0.000 1.434 14 Q HN 0.246 nan 8.270 nan 0.000 0.419 15 Y N 1.140 121.418 120.300 -0.037 0.000 2.496 15 Y HA 0.173 4.729 4.550 0.009 0.000 0.331 15 Y C 1.065 176.991 175.900 0.043 0.000 1.140 15 Y CA -0.963 57.150 58.100 0.021 0.000 1.166 15 Y CB 0.956 39.515 38.460 0.166 0.000 1.249 15 Y HN 0.711 nan 8.280 nan 0.000 0.479 16 N N 0.816 119.662 118.700 0.243 0.000 2.336 16 N HA 0.062 4.805 4.740 0.005 0.000 0.189 16 N C -0.806 174.791 175.510 0.145 0.000 1.113 16 N CA 0.517 53.654 53.050 0.145 0.000 0.858 16 N CB 0.250 38.794 38.487 0.094 0.000 0.970 16 N HN 0.473 nan 8.380 nan 0.000 0.471 17 L N 0.126 121.463 121.223 0.191 0.000 2.385 17 L HA 0.396 4.739 4.340 0.005 0.000 0.273 17 L C 0.454 177.495 176.870 0.284 0.000 0.990 17 L CA -0.675 54.276 54.840 0.185 0.000 0.821 17 L CB 2.363 44.505 42.059 0.138 0.000 1.279 17 L HN -0.251 nan 8.230 nan 0.000 0.412 18 K N 0.476 121.010 120.400 0.224 0.000 2.334 18 K HA 0.233 4.556 4.320 0.005 0.000 0.195 18 K C 0.033 176.753 176.600 0.201 0.000 1.045 18 K CA 0.563 56.969 56.287 0.197 0.000 1.004 18 K CB 0.494 33.065 32.500 0.119 0.000 0.837 18 K HN 0.396 nan 8.250 nan 0.000 0.510 19 E N -0.125 120.223 120.200 0.247 0.000 2.356 19 E HA 0.396 4.749 4.350 0.005 0.000 0.275 19 E C -1.198 175.571 176.600 0.282 0.000 0.904 19 E CA -0.472 56.078 56.400 0.250 0.000 0.757 19 E CB 1.728 31.514 29.700 0.142 0.000 1.232 19 E HN -0.063 nan 8.360 nan 0.000 0.442 20 M N 2.118 121.906 119.600 0.314 0.000 2.393 20 M HA 0.448 4.931 4.480 0.005 0.000 0.299 20 M C -1.036 175.337 176.300 0.122 0.000 1.103 20 M CA -1.042 54.380 55.300 0.203 0.000 0.910 20 M CB 2.352 35.071 32.600 0.197 0.000 1.659 20 M HN 0.098 nan 8.290 nan 0.000 0.445 21 V N 3.020 122.964 119.914 0.050 0.000 2.540 21 V HA 0.515 4.638 4.120 0.005 0.000 0.302 21 V C -0.520 175.482 176.094 -0.154 0.000 1.035 21 V CA -0.803 61.486 62.300 -0.019 0.000 0.873 21 V CB 2.276 34.109 31.823 0.016 0.000 0.992 21 V HN 0.652 nan 8.190 nan 0.000 0.428 22 V N 3.415 123.164 119.914 -0.274 0.000 2.370 22 V HA 0.278 4.401 4.120 0.005 0.000 0.279 22 V C 0.004 175.976 176.094 -0.203 0.000 1.029 22 V CA -0.572 61.418 62.300 -0.517 0.000 0.870 22 V CB 1.589 33.003 31.823 -0.682 0.000 0.984 22 V HN 0.983 nan 8.190 nan 0.000 0.451 23 D N 3.345 123.686 120.400 -0.098 0.000 2.424 23 D HA 0.104 4.747 4.640 0.005 0.000 0.244 23 D C 1.118 177.404 176.300 -0.023 0.000 1.134 23 D CA 0.076 54.063 54.000 -0.022 0.000 0.881 23 D CB 0.919 41.736 40.800 0.027 0.000 1.191 23 D HN 0.472 nan 8.370 nan 0.000 0.445 24 K N 0.915 121.308 120.400 -0.011 0.000 2.360 24 K HA -0.106 4.217 4.320 0.005 0.000 0.201 24 K C 1.742 178.343 176.600 0.002 0.000 1.046 24 K CA 0.937 57.221 56.287 -0.005 0.000 0.945 24 K CB 0.046 32.547 32.500 0.003 0.000 0.750 24 K HN 0.456 nan 8.250 nan 0.000 0.464 25 S N -0.291 115.412 115.700 0.006 0.000 2.555 25 S HA -0.026 4.447 4.470 0.005 0.000 0.230 25 S C 0.741 175.346 174.600 0.009 0.000 0.978 25 S CA -0.211 57.994 58.200 0.008 0.000 0.934 25 S CB -0.506 62.701 63.200 0.011 0.000 0.766 25 S HN 0.124 nan 8.310 nan 0.000 0.533 26 c N 2.005 120.612 118.600 0.012 0.000 2.388 26 c HA 0.516 5.089 4.570 0.005 0.000 0.362 26 c C 1.587 175.676 174.090 -0.001 0.000 1.266 26 c CA -0.773 55.566 56.329 0.017 0.000 2.028 26 c CB 1.062 43.611 42.510 0.066 0.000 2.440 26 c HN 0.655 nan 8.230 nan 0.000 0.547 27 K N 0.986 121.380 120.400 -0.009 0.000 2.202 27 K HA 0.082 4.405 4.320 0.005 0.000 0.201 27 K C 0.593 177.174 176.600 -0.032 0.000 1.051 27 K CA 1.078 57.357 56.287 -0.014 0.000 0.977 27 K CB 0.218 32.710 32.500 -0.014 0.000 0.792 27 K HN 0.775 nan 8.250 nan 0.000 0.469 28 Q N -0.813 118.953 119.800 -0.056 0.000 2.458 28 Q HA 0.359 4.702 4.340 0.005 0.000 0.282 28 Q C -1.727 174.191 176.000 -0.136 0.000 1.106 28 Q CA -0.970 54.760 55.803 -0.122 0.000 0.814 28 Q CB 2.184 30.848 28.738 -0.124 0.000 1.425 28 Q HN 0.032 nan 8.270 nan 0.000 0.437 29 F N -0.032 119.568 119.950 -0.584 0.000 2.591 29 F HA 0.466 4.996 4.527 0.004 0.000 0.309 29 F C -1.145 174.254 175.800 -0.668 0.000 1.098 29 F CA -0.231 57.397 58.000 -0.621 0.000 0.937 29 F CB 2.257 40.799 39.000 -0.764 0.000 1.250 29 F HN 0.331 nan 8.300 nan 0.000 0.447 30 T N 4.784 118.689 114.554 -1.081 0.000 2.807 30 T HA 0.627 4.980 4.350 0.005 0.000 0.279 30 T C -1.171 172.899 174.700 -1.049 0.000 0.993 30 T CA -0.587 61.006 62.100 -0.846 0.000 0.970 30 T CB 1.666 70.120 68.868 -0.690 0.000 0.950 30 T HN 0.342 nan 8.240 nan 0.000 0.441 31 V N 4.531 123.981 119.914 -0.773 0.000 2.417 31 V HA 0.356 4.479 4.120 0.005 0.000 0.291 31 V C -0.497 175.157 176.094 -0.732 0.000 1.024 31 V CA -0.907 60.906 62.300 -0.811 0.000 0.861 31 V CB 1.132 32.311 31.823 -1.074 0.000 0.985 31 V HN 0.837 nan 8.190 nan 0.000 0.436 32 H N 4.969 123.814 119.070 -0.374 0.000 2.541 32 H HA 0.448 5.006 4.556 0.004 0.000 0.316 32 H C -0.536 174.655 175.328 -0.229 0.000 1.043 32 H CA -0.607 55.294 56.048 -0.246 0.000 1.232 32 H CB 1.985 31.634 29.762 -0.188 0.000 1.406 32 H HN 0.452 nan 8.280 nan 0.000 0.469 33 L N 3.837 125.031 121.223 -0.048 0.000 2.289 33 L HA 0.339 4.682 4.340 0.005 0.000 0.285 33 L C -0.397 176.520 176.870 0.077 0.000 1.049 33 L CA -0.268 54.568 54.840 -0.006 0.000 0.804 33 L CB 0.632 42.727 42.059 0.059 0.000 1.195 33 L HN 0.406 nan 8.230 nan 0.000 0.428 34 K N 3.573 124.029 120.400 0.093 0.000 2.324 34 K HA 0.348 4.671 4.320 0.005 0.000 0.253 34 K C -1.329 175.382 176.600 0.186 0.000 0.932 34 K CA -0.909 55.450 56.287 0.119 0.000 0.799 34 K CB 1.670 34.214 32.500 0.074 0.000 1.154 34 K HN 0.530 nan 8.250 nan 0.000 0.425 35 H N 3.039 122.175 119.070 0.109 0.000 2.661 35 H HA 0.148 4.703 4.556 -0.002 0.000 0.290 35 H C 0.264 175.644 175.328 0.086 0.000 1.082 35 H CA -0.571 55.559 56.048 0.137 0.000 1.234 35 H CB 0.624 30.470 29.762 0.139 0.000 1.387 35 H HN 0.452 nan 8.280 nan 0.000 0.476 36 V N 2.716 122.841 119.914 0.351 0.000 3.633 36 V HA 0.431 4.554 4.120 0.005 0.000 0.283 36 V C 1.139 177.370 176.094 0.229 0.000 1.305 36 V CA 0.341 62.772 62.300 0.217 0.000 1.153 36 V CB -0.156 31.738 31.823 0.118 0.000 0.950 36 V HN 0.572 nan 8.190 nan 0.000 0.432 37 G N 1.380 110.435 108.800 0.424 0.000 2.508 37 G HA2 0.405 4.368 3.960 0.005 0.000 0.278 37 G HA3 0.405 4.368 3.960 0.005 0.000 0.278 37 G C 0.494 175.435 174.900 0.070 0.000 1.389 37 G CA -0.046 45.208 45.100 0.257 0.000 1.050 37 G HN 0.552 nan 8.290 nan 0.000 0.522 38 K N -1.428 118.988 120.400 0.026 0.000 2.469 38 K HA 0.300 4.623 4.320 0.005 0.000 0.204 38 K C 0.278 176.833 176.600 -0.075 0.000 1.047 38 K CA -0.277 55.984 56.287 -0.044 0.000 1.072 38 K CB 0.351 32.841 32.500 -0.016 0.000 0.863 38 K HN 0.317 nan 8.250 nan 0.000 0.530 39 M N 1.946 121.494 119.600 -0.085 0.000 2.274 39 M HA 0.352 4.835 4.480 0.005 0.000 0.344 39 M C 0.180 176.375 176.300 -0.175 0.000 1.161 39 M CA -0.543 54.704 55.300 -0.088 0.000 1.126 39 M CB 1.573 34.155 32.600 -0.030 0.000 1.522 39 M HN 0.199 nan 8.290 nan 0.000 0.461 40 A N 2.345 125.102 122.820 -0.106 0.000 2.386 40 A HA 0.181 4.504 4.320 0.005 0.000 0.248 40 A C 1.146 178.678 177.584 -0.087 0.000 1.082 40 A CA -0.452 51.531 52.037 -0.091 0.000 0.789 40 A CB 0.301 19.281 19.000 -0.034 0.000 1.025 40 A HN 1.004 nan 8.150 nan 0.000 0.490 41 K N 1.025 121.394 120.400 -0.052 0.000 2.152 41 K HA -0.155 4.168 4.320 0.005 0.000 0.206 41 K C 1.222 177.883 176.600 0.102 0.000 1.048 41 K CA 2.055 58.339 56.287 -0.004 0.000 0.933 41 K CB -0.914 31.625 32.500 0.065 0.000 0.721 41 K HN 0.685 nan 8.250 nan 0.000 0.447 42 V N -2.030 117.958 119.914 0.124 0.000 2.913 42 V HA 0.040 4.163 4.120 0.005 0.000 0.260 42 V C 2.152 178.390 176.094 0.241 0.000 1.098 42 V CA 1.320 63.754 62.300 0.223 0.000 1.121 42 V CB -0.435 31.473 31.823 0.142 0.000 0.714 42 V HN 0.406 nan 8.190 nan 0.000 0.487 43 A N -0.557 122.316 122.820 0.087 0.000 2.108 43 A HA 0.574 4.897 4.320 0.005 0.000 0.206 43 A C 1.628 179.162 177.584 -0.084 0.000 1.212 43 A CA 0.920 52.998 52.037 0.069 0.000 0.843 43 A CB 0.205 19.223 19.000 0.030 0.000 0.902 43 A HN 0.574 nan 8.150 nan 0.000 0.477 44 M N 0.127 119.559 119.600 -0.281 0.000 4.145 44 M HA 0.383 4.866 4.480 0.005 0.000 0.493 44 M C 0.110 175.998 176.300 -0.687 0.000 1.957 44 M CA -0.244 54.801 55.300 -0.426 0.000 0.584 44 M CB 0.379 32.889 32.600 -0.149 0.000 1.446 44 M HN 0.171 nan 8.290 nan 0.000 0.557 45 G N 0.494 108.665 108.800 -1.048 0.000 2.527 45 G HA2 0.480 4.443 3.960 0.005 0.000 0.248 45 G HA3 0.480 4.443 3.960 0.005 0.000 0.248 45 G C -0.932 173.609 174.900 -0.599 0.000 1.231 45 G CA -0.107 44.652 45.100 -0.568 0.000 0.838 45 G HN 0.608 nan 8.290 nan 0.000 0.570 46 H N 0.242 119.397 119.070 0.140 0.000 2.768 46 H HA 0.408 4.965 4.556 0.001 0.000 0.371 46 H C -0.046 175.450 175.328 0.279 0.000 1.151 46 H CA -0.777 55.387 56.048 0.192 0.000 1.165 46 H CB 2.408 32.206 29.762 0.060 0.000 1.722 46 H HN 0.699 nan 8.280 nan 0.000 0.543 47 N N 0.281 119.260 118.700 0.466 0.000 3.038 47 N HA 0.278 5.021 4.740 0.005 0.000 0.307 47 N C -1.569 174.238 175.510 0.495 0.000 1.441 47 N CA -0.954 52.348 53.050 0.420 0.000 0.772 47 N CB 1.792 40.496 38.487 0.362 0.000 1.651 47 N HN 0.641 nan 8.380 nan 0.000 0.593 48 W N 0.391 121.814 121.300 0.205 0.000 2.830 48 W HA 0.684 5.346 4.660 0.002 0.000 0.335 48 W C -2.074 174.453 176.519 0.013 0.000 1.043 48 W CA -0.491 56.934 57.345 0.134 0.000 1.239 48 W CB 1.267 30.756 29.460 0.047 0.000 1.378 48 W HN 0.361 nan 8.180 nan 0.000 0.456 49 V N 7.263 126.862 119.914 -0.525 0.000 2.656 49 V HA 0.522 4.645 4.120 0.005 0.000 0.307 49 V C -1.146 174.393 176.094 -0.926 0.000 1.051 49 V CA -1.004 60.919 62.300 -0.628 0.000 0.893 49 V CB 1.605 32.938 31.823 -0.817 0.000 0.999 49 V HN 0.429 nan 8.190 nan 0.000 0.426 50 L N 5.093 125.945 121.223 -0.617 0.000 2.333 50 L HA 0.925 5.268 4.340 0.005 0.000 0.280 50 L C 0.063 176.838 176.870 -0.157 0.000 1.004 50 L CA 0.518 55.062 54.840 -0.493 0.000 0.820 50 L CB 1.880 43.547 42.059 -0.655 0.000 1.247 50 L HN 0.987 nan 8.230 nan 0.000 0.416 51 T N 0.735 115.315 114.554 0.045 0.000 2.812 51 T HA 0.560 4.913 4.350 0.005 0.000 0.294 51 T C -0.426 174.404 174.700 0.216 0.000 1.159 51 T CA -1.069 61.112 62.100 0.134 0.000 1.008 51 T CB 1.043 70.024 68.868 0.188 0.000 1.289 51 T HN 0.507 nan 8.240 nan 0.000 0.514 52 K N 0.861 121.360 120.400 0.165 0.000 2.295 52 K HA 0.223 4.546 4.320 0.005 0.000 0.270 52 K C 1.157 177.742 176.600 -0.026 0.000 1.011 52 K CA -0.391 55.922 56.287 0.043 0.000 0.953 52 K CB 0.687 33.170 32.500 -0.029 0.000 0.956 52 K HN 0.760 nan 8.250 nan 0.000 0.477 53 E N 2.166 122.305 120.200 -0.102 0.000 2.147 53 E HA -0.247 4.106 4.350 0.005 0.000 0.199 53 E C 1.417 177.945 176.600 -0.120 0.000 1.005 53 E CA 2.103 58.441 56.400 -0.104 0.000 0.810 53 E CB -0.085 29.539 29.700 -0.127 0.000 0.736 53 E HN 0.671 nan 8.360 nan 0.000 0.460 54 A N 0.026 122.779 122.820 -0.110 0.000 2.119 54 A HA -0.051 4.272 4.320 0.005 0.000 0.216 54 A C 1.306 178.817 177.584 -0.122 0.000 1.152 54 A CA 1.203 53.173 52.037 -0.112 0.000 0.708 54 A CB -0.071 18.874 19.000 -0.092 0.000 0.805 54 A HN 0.133 nan 8.150 nan 0.000 0.460 55 D N -0.370 119.969 120.400 -0.101 0.000 2.340 55 D HA -0.004 4.639 4.640 0.005 0.000 0.220 55 D C 1.592 177.791 176.300 -0.169 0.000 1.039 55 D CA 0.377 54.319 54.000 -0.097 0.000 0.866 55 D CB 0.038 40.819 40.800 -0.031 0.000 0.913 55 D HN 0.605 nan 8.370 nan 0.000 0.523 56 K N 1.018 121.254 120.400 -0.273 0.000 1.988 56 K HA -0.248 4.075 4.320 0.005 0.000 0.221 56 K C 1.883 178.055 176.600 -0.713 0.000 1.053 56 K CA 1.411 57.341 56.287 -0.596 0.000 0.959 56 K CB -0.002 32.087 32.500 -0.684 0.000 0.728 56 K HN -0.001 nan 8.250 nan 0.000 0.447 57 Q N -0.634 118.775 119.800 -0.652 0.000 2.112 57 Q HA -0.154 4.189 4.340 0.005 0.000 0.206 57 Q C 2.111 177.827 176.000 -0.474 0.000 0.987 57 Q CA 1.860 57.228 55.803 -0.725 0.000 0.858 57 Q CB -0.293 28.108 28.738 -0.561 0.000 0.905 57 Q HN 0.646 nan 8.270 nan 0.000 0.420 58 G N -0.533 108.084 108.800 -0.304 0.000 2.402 58 G HA2 -0.178 3.785 3.960 0.005 0.000 0.216 58 G HA3 -0.178 3.785 3.960 0.005 0.000 0.216 58 G C 1.432 176.248 174.900 -0.141 0.000 1.162 58 G CA 0.696 45.684 45.100 -0.187 0.000 0.777 58 G HN 0.245 nan 8.290 nan 0.000 0.539 59 V N 1.411 121.251 119.914 -0.123 0.000 2.358 59 V HA -0.082 4.041 4.120 0.005 0.000 0.246 59 V C 3.297 179.395 176.094 0.006 0.000 1.047 59 V CA 1.937 64.230 62.300 -0.013 0.000 1.035 59 V CB -0.586 31.299 31.823 0.104 0.000 0.658 59 V HN 0.461 nan 8.190 nan 0.000 0.452 60 A N -0.391 122.372 122.820 -0.094 0.000 1.902 60 A HA -0.217 4.106 4.320 0.005 0.000 0.217 60 A C 2.397 179.924 177.584 -0.094 0.000 1.181 60 A CA 2.498 54.486 52.037 -0.082 0.000 0.623 60 A CB -0.931 17.777 19.000 -0.487 0.000 0.818 60 A HN 0.498 nan 8.150 nan 0.000 0.443 61 T N 0.104 114.559 114.554 -0.165 0.000 2.777 61 T HA -0.105 4.248 4.350 0.005 0.000 0.266 61 T C 1.400 176.077 174.700 -0.038 0.000 1.040 61 T CA 1.588 63.633 62.100 -0.093 0.000 1.141 61 T CB -0.362 68.440 68.868 -0.111 0.000 0.868 61 T HN 0.436 nan 8.240 nan 0.000 0.444 62 D N 0.584 120.961 120.400 -0.039 0.000 2.234 62 D HA 0.073 4.716 4.640 0.005 0.000 0.205 62 D C 2.281 178.591 176.300 0.017 0.000 0.962 62 D CA 0.654 54.646 54.000 -0.012 0.000 0.855 62 D CB -0.590 40.199 40.800 -0.019 0.000 0.951 62 D HN 0.457 nan 8.370 nan 0.000 0.500 63 G N 0.802 109.623 108.800 0.036 0.000 2.408 63 G HA2 -0.242 3.721 3.960 0.005 0.000 0.217 63 G HA3 -0.242 3.721 3.960 0.005 0.000 0.217 63 G C 1.582 176.585 174.900 0.171 0.000 1.150 63 G CA 0.638 45.785 45.100 0.078 0.000 0.776 63 G HN 0.222 nan 8.290 nan 0.000 0.542 64 M N 1.179 120.846 119.600 0.111 0.000 2.082 64 M HA -0.114 4.369 4.480 0.005 0.000 0.258 64 M C 1.824 178.218 176.300 0.156 0.000 1.069 64 M CA 1.720 57.071 55.300 0.085 0.000 1.102 64 M CB -0.203 32.387 32.600 -0.016 0.000 1.336 64 M HN 0.105 nan 8.290 nan 0.000 0.404 65 N N 0.655 119.404 118.700 0.082 0.000 2.550 65 N HA 0.016 4.759 4.740 0.005 0.000 0.186 65 N C 1.414 176.950 175.510 0.044 0.000 1.110 65 N CA 1.147 54.231 53.050 0.057 0.000 0.912 65 N CB -0.392 38.109 38.487 0.023 0.000 0.968 65 N HN 0.517 nan 8.380 nan 0.000 0.448 66 A N 0.280 123.129 122.820 0.049 0.000 2.072 66 A HA 0.419 4.742 4.320 0.005 0.000 0.216 66 A C 1.152 178.665 177.584 -0.119 0.000 1.156 66 A CA 0.832 52.854 52.037 -0.025 0.000 0.701 66 A CB -0.406 18.574 19.000 -0.032 0.000 0.816 66 A HN 0.359 nan 8.150 nan 0.000 0.458 67 G N -2.032 106.655 108.800 -0.189 0.000 2.746 67 G HA2 -0.017 3.946 3.960 0.005 0.000 0.685 67 G HA3 -0.017 3.946 3.960 0.005 0.000 0.685 67 G C 0.265 174.494 174.900 -1.118 0.000 1.350 67 G CA -0.159 44.644 45.100 -0.496 0.000 0.837 67 G HN 0.985 nan 8.290 nan 0.000 0.564 68 L N 0.974 121.516 121.223 -1.135 0.000 2.042 68 L HA 0.172 4.515 4.340 0.005 0.000 0.210 68 L C 3.111 179.750 176.870 -0.385 0.000 1.076 68 L CA 3.574 57.908 54.840 -0.844 0.000 0.749 68 L CB -0.936 40.943 42.059 -0.299 0.000 0.893 68 L HN 1.636 nan 8.230 nan 0.000 0.432 69 A N -1.714 120.950 122.820 -0.261 0.000 2.067 69 A HA -0.149 4.174 4.320 0.005 0.000 0.219 69 A C 1.966 179.483 177.584 -0.112 0.000 1.158 69 A CA 1.166 53.124 52.037 -0.131 0.000 0.661 69 A CB -0.385 18.563 19.000 -0.087 0.000 0.801 69 A HN 0.568 nan 8.150 nan 0.000 0.452 70 Q N -0.233 119.462 119.800 -0.174 0.000 2.280 70 Q HA 0.059 4.402 4.340 0.005 0.000 0.202 70 Q C -0.550 175.395 176.000 -0.091 0.000 0.903 70 Q CA 0.278 56.016 55.803 -0.109 0.000 0.948 70 Q CB 0.093 28.762 28.738 -0.114 0.000 1.058 70 Q HN 0.630 nan 8.270 nan 0.000 0.493 71 D N -0.496 119.841 120.400 -0.106 0.000 3.012 71 D HA -0.239 4.404 4.640 0.005 0.000 0.222 71 D C -0.725 175.618 176.300 0.072 0.000 1.167 71 D CA 0.528 54.540 54.000 0.019 0.000 0.854 71 D CB -1.329 39.557 40.800 0.144 0.000 1.107 71 D HN 0.343 nan 8.370 nan 0.000 0.421 72 Y N -3.246 117.041 120.300 -0.022 0.000 3.589 72 Y HA -0.260 4.293 4.550 0.005 0.000 0.218 72 Y C 0.012 175.870 175.900 -0.070 0.000 1.234 72 Y CA 0.648 58.717 58.100 -0.051 0.000 1.576 72 Y CB -1.555 36.874 38.460 -0.052 0.000 1.487 72 Y HN 0.122 nan 8.280 nan 0.000 0.616 73 V N 0.305 120.208 119.914 -0.019 0.000 2.668 73 V HA 0.216 4.339 4.120 0.005 0.000 0.304 73 V C 0.125 176.158 176.094 -0.102 0.000 1.071 73 V CA -1.898 60.330 62.300 -0.120 0.000 0.894 73 V CB 2.082 33.645 31.823 -0.432 0.000 1.008 73 V HN 0.157 nan 8.190 nan 0.000 0.425 74 K N 3.695 124.062 120.400 -0.055 0.000 2.484 74 K HA 0.442 4.765 4.320 0.005 0.000 0.280 74 K C 0.436 177.014 176.600 -0.036 0.000 1.013 74 K CA 0.116 56.382 56.287 -0.035 0.000 1.029 74 K CB 0.771 33.260 32.500 -0.018 0.000 0.902 74 K HN 0.918 nan 8.250 nan 0.000 0.481 75 A N 3.395 126.204 122.820 -0.018 0.000 2.540 75 A HA 0.312 4.635 4.320 0.005 0.000 0.239 75 A C 1.194 178.787 177.584 0.015 0.000 1.061 75 A CA 0.541 52.582 52.037 0.008 0.000 0.758 75 A CB -0.424 18.582 19.000 0.010 0.000 0.991 75 A HN 1.184 nan 8.150 nan 0.000 0.502 76 G N 1.679 110.499 108.800 0.034 0.000 2.212 76 G HA2 -0.251 3.712 3.960 0.005 0.000 0.267 76 G HA3 -0.251 3.712 3.960 0.005 0.000 0.267 76 G C 0.148 175.062 174.900 0.024 0.000 1.002 76 G CA 0.566 45.685 45.100 0.032 0.000 0.729 76 G HN 1.082 nan 8.290 nan 0.000 0.517 77 D N 0.715 121.126 120.400 0.018 0.000 2.389 77 D HA 0.242 4.885 4.640 0.005 0.000 0.263 77 D C 2.073 178.386 176.300 0.023 0.000 1.255 77 D CA 0.813 54.820 54.000 0.012 0.000 0.914 77 D CB 0.597 41.396 40.800 -0.001 0.000 1.116 77 D HN 0.367 nan 8.370 nan 0.000 0.502 78 T N 1.829 116.394 114.554 0.019 0.000 2.962 78 T HA -0.112 4.241 4.350 0.005 0.000 0.270 78 T C 1.631 176.345 174.700 0.024 0.000 1.088 78 T CA 0.741 62.854 62.100 0.022 0.000 1.127 78 T CB 0.028 68.906 68.868 0.018 0.000 0.883 78 T HN 0.372 nan 8.240 nan 0.000 0.493 79 R N 0.527 121.039 120.500 0.021 0.000 2.236 79 R HA 0.206 4.549 4.340 0.005 0.000 0.208 79 R C 0.169 176.490 176.300 0.035 0.000 1.036 79 R CA 0.108 56.223 56.100 0.025 0.000 1.001 79 R CB -0.050 30.260 30.300 0.016 0.000 0.896 79 R HN 0.307 nan 8.270 nan 0.000 0.464 80 V N 1.931 121.865 119.914 0.032 0.000 2.408 80 V HA 0.064 4.187 4.120 0.005 0.000 0.267 80 V C 1.429 177.531 176.094 0.013 0.000 1.047 80 V CA 0.007 62.324 62.300 0.029 0.000 0.937 80 V CB 1.207 33.060 31.823 0.049 0.000 0.999 80 V HN 0.183 nan 8.190 nan 0.000 0.472 81 I N 3.496 124.036 120.570 -0.049 0.000 2.286 81 I HA 0.131 4.305 4.170 0.005 0.000 0.245 81 I C 1.095 177.138 176.117 -0.124 0.000 1.104 81 I CA 1.356 62.586 61.300 -0.117 0.000 1.397 81 I CB 0.098 37.951 38.000 -0.244 0.000 1.072 81 I HN 0.734 nan 8.210 nan 0.000 0.417 82 A N -0.246 122.507 122.820 -0.112 0.000 2.599 82 A HA 0.656 4.979 4.320 0.005 0.000 0.294 82 A C -1.401 176.266 177.584 0.137 0.000 1.055 82 A CA -0.490 51.549 52.037 0.003 0.000 0.683 82 A CB 0.901 19.877 19.000 -0.040 0.000 1.278 82 A HN 0.463 nan 8.150 nan 0.000 0.412 83 H N -1.438 117.711 119.070 0.132 0.000 3.064 83 H HA 0.778 5.336 4.556 0.004 0.000 0.352 83 H C -0.217 175.231 175.328 0.201 0.000 1.260 83 H CA -0.068 56.078 56.048 0.164 0.000 1.160 83 H CB 0.915 30.709 29.762 0.053 0.000 1.879 83 H HN 0.957 nan 8.280 nan 0.000 0.544 84 T N -0.568 114.144 114.554 0.264 0.000 2.852 84 T HA 0.472 4.825 4.350 0.005 0.000 0.281 84 T C 0.191 175.070 174.700 0.298 0.000 0.993 84 T CA -1.086 61.116 62.100 0.171 0.000 0.933 84 T CB 1.103 70.102 68.868 0.218 0.000 1.187 84 T HN 0.650 nan 8.240 nan 0.000 0.559 85 K N -0.298 120.229 120.400 0.210 0.000 2.127 85 K HA 0.571 4.894 4.320 0.005 0.000 0.240 85 K C -0.611 176.142 176.600 0.256 0.000 1.024 85 K CA -0.876 55.552 56.287 0.235 0.000 0.918 85 K CB 0.807 33.401 32.500 0.157 0.000 1.108 85 K HN 0.321 nan 8.250 nan 0.000 0.485 86 V N 3.096 123.158 119.914 0.245 0.000 2.530 86 V HA 0.226 4.349 4.120 0.005 0.000 0.282 86 V C 0.185 176.412 176.094 0.222 0.000 1.048 86 V CA -0.229 62.241 62.300 0.283 0.000 0.997 86 V CB 0.241 32.275 31.823 0.350 0.000 0.987 86 V HN 0.533 nan 8.190 nan 0.000 0.477 87 I N 2.019 122.727 120.570 0.230 0.000 2.846 87 I HA 1.001 5.174 4.170 0.005 0.000 0.307 87 I C 0.332 176.547 176.117 0.162 0.000 1.053 87 I CA -0.715 60.692 61.300 0.178 0.000 1.050 87 I CB 2.262 40.376 38.000 0.189 0.000 1.239 87 I HN 0.590 nan 8.210 nan 0.000 0.439 88 G N 1.170 109.988 108.800 0.030 0.000 2.820 88 G HA2 0.592 4.555 3.960 0.005 0.000 0.291 88 G HA3 0.592 4.555 3.960 0.005 0.000 0.291 88 G C -0.213 174.411 174.900 -0.460 0.000 1.323 88 G CA -0.813 44.178 45.100 -0.181 0.000 1.055 88 G HN 1.008 nan 8.290 nan 0.000 0.520 89 G N -1.747 106.561 108.800 -0.821 0.000 2.321 89 G HA2 0.482 4.445 3.960 0.005 0.000 0.237 89 G HA3 0.482 4.445 3.960 0.005 0.000 0.237 89 G C 1.262 176.026 174.900 -0.225 0.000 1.282 89 G CA 0.936 45.639 45.100 -0.662 0.000 0.886 89 G HN 2.002 nan 8.290 nan 0.000 0.528 90 G N 1.332 110.076 108.800 -0.094 0.000 2.162 90 G HA2 -0.232 3.731 3.960 0.005 0.000 0.260 90 G HA3 -0.232 3.731 3.960 0.005 0.000 0.260 90 G C 0.234 175.132 174.900 -0.003 0.000 0.976 90 G CA 0.801 45.885 45.100 -0.026 0.000 0.655 90 G HN 0.816 nan 8.290 nan 0.000 0.533 91 E N -0.365 119.844 120.200 0.014 0.000 2.264 91 E HA 0.751 5.104 4.350 0.005 0.000 0.260 91 E C 0.147 176.797 176.600 0.083 0.000 0.961 91 E CA -0.170 56.256 56.400 0.042 0.000 0.834 91 E CB 1.818 31.543 29.700 0.041 0.000 1.230 91 E HN 0.594 nan 8.360 nan 0.000 0.412 92 S N 0.332 116.074 115.700 0.069 0.000 2.579 92 S HA 0.630 5.103 4.470 0.005 0.000 0.272 92 S C -1.555 173.089 174.600 0.072 0.000 1.141 92 S CA -0.914 57.330 58.200 0.074 0.000 0.843 92 S CB 2.199 65.420 63.200 0.035 0.000 1.122 92 S HN 0.457 nan 8.310 nan 0.000 0.468 93 D N -0.389 120.059 120.400 0.079 0.000 2.661 93 D HA 0.727 5.370 4.640 0.005 0.000 0.228 93 D C -1.370 174.964 176.300 0.056 0.000 1.210 93 D CA -0.068 53.974 54.000 0.070 0.000 0.826 93 D CB 2.545 43.400 40.800 0.091 0.000 1.542 93 D HN 0.567 nan 8.370 nan 0.000 0.447 94 S N 0.205 115.927 115.700 0.036 0.000 2.570 94 S HA 0.769 5.242 4.470 0.005 0.000 0.286 94 S C -1.497 173.063 174.600 -0.067 0.000 1.099 94 S CA -0.711 57.481 58.200 -0.013 0.000 0.913 94 S CB 1.956 65.207 63.200 0.085 0.000 1.085 94 S HN 0.381 nan 8.310 nan 0.000 0.480 95 V N 2.240 122.070 119.914 -0.140 0.000 2.808 95 V HA 0.737 4.860 4.120 0.005 0.000 0.308 95 V C -1.168 174.887 176.094 -0.064 0.000 1.099 95 V CA -0.047 62.219 62.300 -0.056 0.000 0.920 95 V CB 2.242 34.081 31.823 0.027 0.000 1.014 95 V HN 0.909 nan 8.190 nan 0.000 0.425 96 T N 7.470 122.012 114.554 -0.020 0.000 2.841 96 T HA 0.815 5.168 4.350 0.005 0.000 0.283 96 T C -0.927 173.823 174.700 0.083 0.000 1.000 96 T CA -0.136 61.915 62.100 -0.081 0.000 0.977 96 T CB 1.172 69.963 68.868 -0.128 0.000 0.979 96 T HN 0.755 nan 8.240 nan 0.000 0.446 97 F N -0.598 119.359 119.950 0.013 0.000 2.664 97 F HA 0.763 5.292 4.527 0.004 0.000 0.317 97 F C -0.849 174.975 175.800 0.039 0.000 1.108 97 F CA -1.609 56.410 58.000 0.032 0.000 0.957 97 F CB 0.614 39.650 39.000 0.059 0.000 1.365 97 F HN 0.261 nan 8.300 nan 0.000 0.475 98 D N 0.848 121.385 120.400 0.228 0.000 2.312 98 D HA 0.334 4.977 4.640 0.005 0.000 0.252 98 D C 0.979 177.387 176.300 0.180 0.000 1.150 98 D CA -0.010 54.060 54.000 0.116 0.000 0.870 98 D CB 1.875 42.749 40.800 0.123 0.000 1.153 98 D HN 0.485 nan 8.370 nan 0.000 0.457 99 V N 2.555 122.498 119.914 0.049 0.000 2.594 99 V HA -0.237 3.886 4.120 0.005 0.000 0.253 99 V C 2.248 178.382 176.094 0.067 0.000 1.069 99 V CA 2.013 64.347 62.300 0.056 0.000 1.082 99 V CB -0.589 31.226 31.823 -0.013 0.000 0.680 99 V HN 0.716 nan 8.190 nan 0.000 0.469 100 S N -0.328 115.407 115.700 0.059 0.000 2.507 100 S HA -0.177 4.296 4.470 0.005 0.000 0.235 100 S C 1.753 176.388 174.600 0.059 0.000 0.988 100 S CA 1.086 59.317 58.200 0.051 0.000 0.944 100 S CB -0.432 62.792 63.200 0.041 0.000 0.762 100 S HN 0.603 nan 8.310 nan 0.000 0.526 101 K N 0.396 120.840 120.400 0.074 0.000 2.439 101 K HA 0.253 4.576 4.320 0.005 0.000 0.197 101 K C 0.291 176.899 176.600 0.013 0.000 1.041 101 K CA 0.346 56.662 56.287 0.050 0.000 0.970 101 K CB -0.142 32.388 32.500 0.051 0.000 0.773 101 K HN 0.461 nan 8.250 nan 0.000 0.479 102 L N 0.027 121.250 121.223 0.001 0.000 2.375 102 L HA 0.289 4.633 4.340 0.005 0.000 0.268 102 L C 0.043 176.971 176.870 0.096 0.000 1.058 102 L CA -0.642 54.177 54.840 -0.035 0.000 0.803 102 L CB 1.745 43.740 42.059 -0.106 0.000 1.212 102 L HN -0.189 nan 8.230 nan 0.000 0.451 103 T N 1.769 116.453 114.554 0.218 0.000 2.812 103 T HA 0.375 4.728 4.350 0.005 0.000 0.282 103 T C -2.510 172.288 174.700 0.164 0.000 0.990 103 T CA -1.219 60.986 62.100 0.174 0.000 0.960 103 T CB 1.847 70.824 68.868 0.182 0.000 0.948 103 T HN 0.287 nan 8.240 nan 0.000 0.438 104 P HA 0.211 nan 4.420 nan 0.000 0.264 104 P C 1.095 178.436 177.300 0.069 0.000 1.183 104 P CA 0.863 64.009 63.100 0.076 0.000 0.763 104 P CB 0.360 32.089 31.700 0.048 0.000 0.807 105 G N 1.627 110.464 108.800 0.063 0.000 2.299 105 G HA2 -0.264 3.699 3.960 0.005 0.000 0.237 105 G HA3 -0.264 3.699 3.960 0.005 0.000 0.237 105 G C 0.237 175.150 174.900 0.021 0.000 1.027 105 G CA -0.122 45.000 45.100 0.037 0.000 0.619 105 G HN 0.606 nan 8.290 nan 0.000 0.513 106 E N 1.257 121.478 120.200 0.035 0.000 2.354 106 E HA 0.569 4.922 4.350 0.005 0.000 0.269 106 E C 0.464 176.990 176.600 -0.124 0.000 1.036 106 E CA 0.102 56.440 56.400 -0.104 0.000 0.876 106 E CB 0.905 30.460 29.700 -0.241 0.000 1.009 106 E HN 0.657 nan 8.360 nan 0.000 0.416 107 A N 4.295 126.979 122.820 -0.228 0.000 2.289 107 A HA 0.398 4.721 4.320 0.005 0.000 0.298 107 A C -1.409 175.997 177.584 -0.296 0.000 1.208 107 A CA -0.273 51.693 52.037 -0.119 0.000 0.845 107 A CB 0.193 19.144 19.000 -0.081 0.000 1.125 107 A HN 0.541 nan 8.150 nan 0.000 0.517 108 Y N 0.710 121.017 120.300 0.012 0.000 2.567 108 Y HA 0.606 5.158 4.550 0.004 0.000 0.333 108 Y C 0.673 176.570 175.900 -0.006 0.000 1.106 108 Y CA -0.230 57.871 58.100 0.002 0.000 1.157 108 Y CB 1.969 40.433 38.460 0.005 0.000 1.277 108 Y HN 0.808 nan 8.280 nan 0.000 0.490 109 A N 1.551 124.454 122.820 0.138 0.000 2.324 109 A HA 0.708 5.031 4.320 0.005 0.000 0.330 109 A C -1.720 175.931 177.584 0.112 0.000 1.165 109 A CA -0.572 51.499 52.037 0.057 0.000 0.813 109 A CB 0.108 19.135 19.000 0.045 0.000 1.197 109 A HN 0.673 nan 8.150 nan 0.000 0.484 110 Y N -0.046 120.276 120.300 0.038 0.000 2.485 110 Y HA 0.846 5.398 4.550 0.003 0.000 0.345 110 Y C -0.819 175.112 175.900 0.052 0.000 0.998 110 Y CA -2.275 55.635 58.100 -0.315 0.000 1.059 110 Y CB 0.959 38.899 38.460 -0.867 0.000 1.234 110 Y HN 0.809 nan 8.280 nan 0.000 0.461 111 F N -0.198 119.786 119.950 0.056 0.000 2.741 111 F HA 0.585 5.114 4.527 0.003 0.000 0.313 111 F C -1.551 174.458 175.800 0.348 0.000 1.153 111 F CA -2.147 56.026 58.000 0.288 0.000 0.931 111 F CB 0.522 39.630 39.000 0.179 0.000 1.335 111 F HN 0.808 nan 8.300 nan 0.000 0.460 112 C N 2.301 121.871 119.300 0.451 0.000 2.303 112 C HA 0.566 5.029 4.460 0.005 0.000 0.341 112 C C 1.427 176.694 174.990 0.461 0.000 1.244 112 C CA 0.403 59.649 59.018 0.379 0.000 1.765 112 C CB -0.505 27.427 27.740 0.320 0.000 2.379 112 C HN 0.936 nan 8.230 nan 0.000 0.530 113 S N 4.732 120.628 115.700 0.327 0.000 2.605 113 S HA 0.112 4.585 4.470 0.005 0.000 0.217 113 S C 0.192 174.876 174.600 0.139 0.000 0.958 113 S CA -0.316 58.080 58.200 0.328 0.000 0.919 113 S CB -0.349 63.005 63.200 0.256 0.000 0.780 113 S HN 0.775 nan 8.310 nan 0.000 0.507 114 F N 4.169 124.080 119.950 -0.065 0.000 2.572 114 F HA 0.324 4.857 4.527 0.011 0.000 0.370 114 F C -2.342 173.130 175.800 -0.546 0.000 1.103 114 F CA -2.239 55.474 58.000 -0.477 0.000 1.286 114 F CB 0.116 38.769 39.000 -0.579 0.000 1.105 114 F HN 0.016 nan 8.300 nan 0.000 0.583 115 P HA 0.016 nan 4.420 nan 0.000 0.257 115 P C 0.536 177.800 177.300 -0.059 0.000 1.153 115 P CA 1.776 64.598 63.100 -0.463 0.000 0.762 115 P CB -0.088 31.244 31.700 -0.612 0.000 0.743 116 G N 2.523 111.361 108.800 0.064 0.000 2.189 116 G HA2 -0.343 3.620 3.960 0.005 0.000 0.267 116 G HA3 -0.343 3.620 3.960 0.005 0.000 0.267 116 G C 0.969 175.960 174.900 0.152 0.000 0.975 116 G CA 0.417 45.565 45.100 0.080 0.000 0.644 116 G HN 0.712 nan 8.290 nan 0.000 0.537 117 H N -1.040 118.088 119.070 0.096 0.000 2.512 117 H HA 0.026 4.586 4.556 0.006 0.000 0.279 117 H C 2.428 177.780 175.328 0.040 0.000 0.999 117 H CA 0.450 56.543 56.048 0.076 0.000 1.283 117 H CB -0.040 29.846 29.762 0.207 0.000 1.421 117 H HN 0.788 nan 8.280 nan 0.000 0.554 118 W N 1.593 123.030 121.300 0.229 0.000 2.342 118 W HA -0.128 4.538 4.660 0.009 0.000 0.297 118 W C 1.785 178.342 176.519 0.064 0.000 1.213 118 W CA 0.910 58.356 57.345 0.167 0.000 1.251 118 W CB -0.784 28.737 29.460 0.101 0.000 1.136 118 W HN 0.056 nan 8.180 nan 0.000 0.526 119 A N 1.048 123.422 122.820 -0.744 0.000 2.019 119 A HA -0.099 4.224 4.320 0.005 0.000 0.219 119 A C 2.176 179.605 177.584 -0.259 0.000 1.164 119 A CA 2.137 53.755 52.037 -0.700 0.000 0.644 119 A CB -0.590 17.903 19.000 -0.844 0.000 0.805 119 A HN 0.441 nan 8.150 nan 0.000 0.449 120 M N -2.112 117.380 119.600 -0.179 0.000 2.571 120 M HA 0.315 4.798 4.480 0.005 0.000 0.259 120 M C 0.052 176.311 176.300 -0.068 0.000 1.205 120 M CA 0.378 55.606 55.300 -0.120 0.000 1.138 120 M CB 0.440 32.946 32.600 -0.157 0.000 1.329 120 M HN 0.197 nan 8.290 nan 0.000 0.503 121 M N 1.890 121.463 119.600 -0.046 0.000 2.208 121 M HA 0.329 4.812 4.480 0.005 0.000 0.352 121 M C -0.593 175.856 176.300 0.248 0.000 1.137 121 M CA -0.122 55.126 55.300 -0.086 0.000 1.091 121 M CB 0.577 32.918 32.600 -0.433 0.000 1.309 121 M HN -0.154 nan 8.290 nan 0.000 0.408 122 K N 1.700 122.275 120.400 0.290 0.000 2.546 122 K HA 0.837 5.161 4.320 0.005 0.000 0.264 122 K C -1.497 175.088 176.600 -0.025 0.000 0.937 122 K CA -0.264 56.157 56.287 0.224 0.000 0.833 122 K CB 2.826 35.425 32.500 0.166 0.000 1.378 122 K HN 0.709 nan 8.250 nan 0.000 0.432 123 G N 0.456 108.929 108.800 -0.545 0.000 2.721 123 G HA2 0.504 4.467 3.960 0.005 0.000 0.296 123 G HA3 0.504 4.467 3.960 0.005 0.000 0.296 123 G C -1.497 172.916 174.900 -0.812 0.000 1.383 123 G CA -0.333 44.308 45.100 -0.765 0.000 0.788 123 G HN 0.372 nan 8.290 nan 0.000 0.500 124 T N 0.312 114.646 114.554 -0.365 0.000 2.829 124 T HA 0.637 4.990 4.350 0.005 0.000 0.280 124 T C -0.818 174.009 174.700 0.211 0.000 0.999 124 T CA -0.254 61.803 62.100 -0.073 0.000 0.983 124 T CB 1.490 70.359 68.868 0.003 0.000 0.968 124 T HN 0.522 nan 8.240 nan 0.000 0.446 125 L N 3.872 125.264 121.223 0.283 0.000 2.362 125 L HA 0.808 5.151 4.340 0.005 0.000 0.271 125 L C -1.018 176.021 176.870 0.283 0.000 1.002 125 L CA -0.573 54.469 54.840 0.337 0.000 0.818 125 L CB 1.198 43.506 42.059 0.416 0.000 1.298 125 L HN 0.717 nan 8.230 nan 0.000 0.420 126 K N 3.627 124.140 120.400 0.187 0.000 2.617 126 K HA 0.419 4.742 4.320 0.005 0.000 0.293 126 K C -1.706 174.933 176.600 0.066 0.000 1.034 126 K CA -1.036 55.357 56.287 0.177 0.000 0.884 126 K CB 1.462 34.045 32.500 0.139 0.000 1.541 126 K HN 0.498 nan 8.250 nan 0.000 0.409 127 L N 2.157 123.423 121.223 0.070 0.000 2.417 127 L HA 0.154 4.497 4.340 0.005 0.000 0.268 127 L C 0.771 177.651 176.870 0.016 0.000 1.158 127 L CA -0.309 54.542 54.840 0.018 0.000 0.819 127 L CB 1.368 43.449 42.059 0.037 0.000 1.112 127 L HN 0.906 nan 8.230 nan 0.000 0.458 128 S N 1.884 117.581 115.700 -0.004 0.000 2.572 128 S HA 0.224 4.697 4.470 0.005 0.000 0.267 128 S C -0.327 174.282 174.600 0.015 0.000 1.361 128 S CA -0.560 57.643 58.200 0.005 0.000 1.009 128 S CB 0.772 63.972 63.200 0.000 0.000 0.888 128 S HN 0.786 nan 8.310 nan 0.000 0.553 129 N N 0.000 118.710 118.700 0.016 0.000 1.763 129 N HA 0.000 4.743 4.740 0.005 0.000 0.220 129 N CA 0.000 53.060 53.050 0.016 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