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 1a4c_1_C DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYDLKEM VVDKScKQFT VHLKHVGKMA KSAMGHNWVL DATA SEQUENCE TKEADKEGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM HKGTLKLSN 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 0.000 177.539 177.584 -0.076 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.032 0.000 0.831 2 Q N -2.444 117.332 119.800 -0.041 0.000 2.334 2 Q HA -0.387 nan 4.340 nan 0.000 0.419 2 Q C -1.038 174.938 176.000 -0.041 0.000 0.601 2 Q CA 1.929 57.709 55.803 -0.038 0.000 0.989 2 Q CB -1.454 27.250 28.738 -0.057 0.000 2.131 2 Q HN 0.376 8.634 8.270 -0.019 0.000 0.945 3 c N 3.508 122.026 118.600 -0.135 0.000 2.814 3 c HA 0.344 nan 4.570 nan 0.000 0.242 3 c C -1.476 172.172 174.090 -0.736 0.000 1.704 3 c CA -1.183 55.044 56.329 -0.170 0.000 1.608 3 c CB -1.051 41.421 42.510 -0.063 0.000 2.939 3 c HN 0.209 8.329 8.230 -0.183 0.000 0.512 4 E N 0.196 119.915 120.200 -0.801 0.000 2.366 4 E HA 0.542 nan 4.350 nan 0.000 0.278 4 E C -2.108 174.080 176.600 -0.686 0.000 0.923 4 E CA -0.345 55.481 56.400 -0.957 0.000 0.761 4 E CB 4.591 34.011 29.700 -0.466 0.000 1.231 4 E HN -0.337 7.684 8.360 -0.453 0.067 0.443 5 A N 1.749 124.170 122.820 -0.665 0.000 2.549 5 A HA 0.404 nan 4.320 nan 0.000 0.297 5 A C -2.486 174.940 177.584 -0.263 0.000 1.061 5 A CA -0.685 51.194 52.037 -0.263 0.000 0.690 5 A CB 3.494 22.476 19.000 -0.030 0.000 1.287 5 A HN 0.471 8.073 8.150 -0.913 0.000 0.402 6 T N 2.574 117.061 114.554 -0.111 0.000 2.829 6 T HA 0.693 nan 4.350 nan 0.000 0.280 6 T C -1.412 173.238 174.700 -0.083 0.000 0.999 6 T CA -0.758 61.304 62.100 -0.064 0.000 0.983 6 T CB 1.199 70.083 68.868 0.026 0.000 0.968 6 T HN -0.001 8.196 8.240 -0.071 0.000 0.446 7 I N 5.397 125.905 120.570 -0.103 0.000 2.647 7 I HA 0.580 nan 4.170 nan 0.000 0.295 7 I C -2.514 173.635 176.117 0.053 0.000 1.078 7 I CA -2.049 59.218 61.300 -0.054 0.000 1.048 7 I CB 3.803 41.666 38.000 -0.229 0.000 1.239 7 I HN 0.828 8.975 8.210 -0.106 0.000 0.421 8 E N 6.939 127.202 120.200 0.106 0.000 2.222 8 E HA 0.635 nan 4.350 nan 0.000 0.267 8 E C -1.662 174.984 176.600 0.078 0.000 0.884 8 E CA -1.853 54.602 56.400 0.091 0.000 0.764 8 E CB 3.436 33.168 29.700 0.055 0.000 1.169 8 E HN 0.354 9.053 8.360 0.130 -0.262 0.413 9 S N 2.935 118.619 115.700 -0.027 0.000 2.502 9 S HA 0.719 nan 4.470 nan 0.000 0.304 9 S C -1.090 173.349 174.600 -0.268 0.000 1.097 9 S CA -0.826 57.196 58.200 -0.297 0.000 1.045 9 S CB 2.352 65.163 63.200 -0.649 0.000 1.019 9 S HN 0.601 8.924 8.310 0.023 0.000 0.481 10 N N 5.101 123.660 118.700 -0.234 0.000 2.835 10 N HA 0.111 nan 4.740 nan 0.000 0.293 10 N C -0.273 175.207 175.510 -0.050 0.000 1.345 10 N CA -0.073 52.915 53.050 -0.103 0.000 0.760 10 N CB 0.734 39.190 38.487 -0.051 0.000 1.130 10 N HN -0.076 8.143 8.380 -0.269 0.000 0.441 11 D N -2.265 118.133 120.400 -0.004 0.000 2.538 11 D HA 0.175 nan 4.640 nan 0.000 0.231 11 D C -1.356 174.928 176.300 -0.027 0.000 1.229 11 D CA -0.167 53.844 54.000 0.019 0.000 0.828 11 D CB -0.005 40.819 40.800 0.041 0.000 1.035 11 D HN 0.226 8.586 8.370 -0.017 0.000 0.495 12 A N -1.338 121.443 122.820 -0.064 0.000 2.380 12 A HA 0.462 nan 4.320 nan 0.000 0.315 12 A C -1.361 176.118 177.584 -0.176 0.000 1.101 12 A CA -1.323 50.654 52.037 -0.100 0.000 0.771 12 A CB 3.025 21.977 19.000 -0.079 0.000 1.287 12 A HN -0.089 8.199 8.150 -0.075 -0.183 0.436 13 M N 1.382 120.846 119.600 -0.226 0.000 3.237 13 M HA -0.016 nan 4.480 nan 0.000 0.266 13 M C -1.398 174.712 176.300 -0.317 0.000 1.456 13 M CA -0.314 54.787 55.300 -0.333 0.000 1.593 13 M CB -1.656 30.718 32.600 -0.377 0.000 1.129 13 M HN 0.559 8.738 8.290 -0.185 0.000 0.547 14 Q N -1.856 117.689 119.800 -0.424 0.000 2.426 14 Q HA 0.334 nan 4.340 nan 0.000 0.278 14 Q C -2.090 173.684 176.000 -0.378 0.000 1.007 14 Q CA -1.350 54.217 55.803 -0.393 0.000 0.850 14 Q CB 3.232 31.880 28.738 -0.149 0.000 1.427 14 Q HN -0.107 7.849 8.270 -0.454 0.042 0.391 15 Y N 0.564 120.763 120.300 -0.167 0.000 2.316 15 Y HA 0.058 nan 4.550 nan 0.000 0.324 15 Y C 0.356 176.251 175.900 -0.008 0.000 1.267 15 Y CA -0.121 57.943 58.100 -0.060 0.000 1.311 15 Y CB 0.959 39.459 38.460 0.067 0.000 1.267 15 Y HN 0.127 8.300 8.280 -0.178 0.000 0.516 16 D N -0.758 119.755 120.400 0.188 0.000 2.340 16 D HA -0.095 nan 4.640 nan 0.000 0.220 16 D C -0.810 175.566 176.300 0.126 0.000 1.039 16 D CA 0.786 54.855 54.000 0.115 0.000 0.866 16 D CB 0.030 40.873 40.800 0.072 0.000 0.913 16 D HN 0.152 8.641 8.370 0.198 0.000 0.523 17 L N -1.173 120.154 121.223 0.175 0.000 2.365 17 L HA 0.267 nan 4.340 nan 0.000 0.273 17 L C -0.128 176.909 176.870 0.279 0.000 1.000 17 L CA -0.779 54.162 54.840 0.169 0.000 0.819 17 L CB 2.530 44.650 42.059 0.102 0.000 1.284 17 L HN -0.612 7.690 8.230 0.248 0.077 0.418 18 K N 1.539 122.086 120.400 0.244 0.000 2.380 18 K HA 0.040 nan 4.320 nan 0.000 0.198 18 K C -1.333 175.415 176.600 0.246 0.000 1.070 18 K CA 0.577 57.009 56.287 0.242 0.000 1.040 18 K CB 1.528 34.114 32.500 0.144 0.000 0.903 18 K HN 0.560 8.920 8.250 0.184 0.000 0.549 19 E N -2.559 117.799 120.200 0.263 0.000 2.278 19 E HA 0.401 nan 4.350 nan 0.000 0.272 19 E C -1.383 175.360 176.600 0.237 0.000 0.890 19 E CA -0.949 55.594 56.400 0.239 0.000 0.770 19 E CB 2.292 32.075 29.700 0.140 0.000 1.212 19 E HN -0.458 8.045 8.360 0.239 0.000 0.415 20 M N 4.671 124.436 119.600 0.274 0.000 2.253 20 M HA 0.294 nan 4.480 nan 0.000 0.314 20 M C -1.868 174.492 176.300 0.100 0.000 1.019 20 M CA -0.694 54.705 55.300 0.164 0.000 0.932 20 M CB 3.332 36.012 32.600 0.134 0.000 1.606 20 M HN 0.877 9.376 8.290 0.348 0.000 0.430 21 V N 3.653 123.599 119.914 0.052 0.000 2.384 21 V HA 0.511 nan 4.120 nan 0.000 0.287 21 V C -0.758 175.283 176.094 -0.089 0.000 1.020 21 V CA -1.183 61.123 62.300 0.010 0.000 0.850 21 V CB 0.469 32.319 31.823 0.045 0.000 0.987 21 V HN 0.171 8.408 8.190 0.077 0.000 0.436 22 V N 8.022 127.807 119.914 -0.215 0.000 2.498 22 V HA 0.115 nan 4.120 nan 0.000 0.279 22 V C -1.004 175.046 176.094 -0.073 0.000 1.048 22 V CA -0.743 61.346 62.300 -0.351 0.000 0.967 22 V CB 1.026 32.560 31.823 -0.483 0.000 0.988 22 V HN 0.888 8.992 8.190 -0.144 0.000 0.473 23 D N 5.390 125.805 120.400 0.025 0.000 2.255 23 D HA 0.161 nan 4.640 nan 0.000 0.249 23 D C 0.909 177.229 176.300 0.032 0.000 1.078 23 D CA -0.431 53.591 54.000 0.037 0.000 0.896 23 D CB 1.836 42.669 40.800 0.056 0.000 1.194 23 D HN 0.319 8.749 8.370 0.099 0.000 0.429 24 K N 6.211 126.627 120.400 0.027 0.000 2.442 24 K HA -0.260 nan 4.320 nan 0.000 0.198 24 K C 0.765 177.381 176.600 0.026 0.000 1.044 24 K CA 2.409 58.712 56.287 0.027 0.000 0.948 24 K CB 0.028 32.543 32.500 0.026 0.000 0.762 24 K HN 0.452 8.718 8.250 0.027 0.000 0.472 25 S N -2.247 113.469 115.700 0.026 0.000 2.650 25 S HA -0.028 nan 4.470 nan 0.000 0.219 25 S C 0.147 174.760 174.600 0.020 0.000 0.960 25 S CA 0.562 58.775 58.200 0.020 0.000 0.925 25 S CB 0.202 63.413 63.200 0.017 0.000 0.775 25 S HN -0.558 8.006 8.310 0.028 -0.237 0.525 26 c N 3.115 121.733 118.600 0.030 0.000 2.369 26 c HA 0.110 nan 4.570 nan 0.000 0.358 26 c C 0.312 174.413 174.090 0.018 0.000 1.274 26 c CA 1.103 57.450 56.329 0.031 0.000 1.935 26 c CB 0.936 43.494 42.510 0.079 0.000 2.431 26 c HN -0.110 7.964 8.230 0.036 0.178 0.545 27 K N 3.656 124.057 120.400 0.002 0.000 2.202 27 K HA -0.120 nan 4.320 nan 0.000 0.201 27 K C -1.465 175.128 176.600 -0.013 0.000 1.051 27 K CA 1.446 57.733 56.287 0.000 0.000 0.977 27 K CB 1.107 33.604 32.500 -0.004 0.000 0.792 27 K HN 0.457 8.703 8.250 -0.007 0.000 0.469 28 Q N -3.192 116.582 119.800 -0.044 0.000 2.413 28 Q HA 0.464 nan 4.340 nan 0.000 0.276 28 Q C -1.536 174.373 176.000 -0.152 0.000 1.099 28 Q CA -1.387 54.354 55.803 -0.102 0.000 0.814 28 Q CB 4.010 32.687 28.738 -0.101 0.000 1.379 28 Q HN -0.902 7.343 8.270 -0.042 0.000 0.436 29 F N 2.164 121.767 119.950 -0.578 0.000 2.551 29 F HA 0.556 nan 4.527 nan 0.000 0.316 29 F C -2.298 173.069 175.800 -0.723 0.000 1.089 29 F CA -0.976 56.610 58.000 -0.691 0.000 0.915 29 F CB 4.599 43.027 39.000 -0.953 0.000 1.186 29 F HN 0.590 8.598 8.300 -0.487 0.000 0.456 30 T N 7.587 121.568 114.554 -0.955 0.000 2.812 30 T HA 0.562 nan 4.350 nan 0.000 0.282 30 T C -1.993 172.148 174.700 -0.932 0.000 0.990 30 T CA -0.491 61.174 62.100 -0.724 0.000 0.960 30 T CB 1.808 70.335 68.868 -0.568 0.000 0.948 30 T HN 0.304 7.746 8.240 -1.329 0.000 0.438 31 V N 5.928 125.437 119.914 -0.676 0.000 2.483 31 V HA 0.565 nan 4.120 nan 0.000 0.295 31 V C -1.028 174.665 176.094 -0.669 0.000 1.035 31 V CA -1.464 60.385 62.300 -0.752 0.000 0.896 31 V CB 1.554 32.760 31.823 -1.029 0.000 0.986 31 V HN 0.844 8.761 8.190 -0.454 0.000 0.447 32 H N 5.633 124.497 119.070 -0.344 0.000 2.685 32 H HA 0.603 nan 4.556 nan 0.000 0.307 32 H C -1.673 173.537 175.328 -0.196 0.000 1.017 32 H CA -1.934 53.981 56.048 -0.221 0.000 1.237 32 H CB 0.813 30.474 29.762 -0.168 0.000 1.409 32 H HN 0.689 8.672 8.280 -0.495 0.000 0.488 33 L N 5.391 126.587 121.223 -0.045 0.000 2.326 33 L HA 0.411 nan 4.340 nan 0.000 0.278 33 L C -1.994 174.928 176.870 0.086 0.000 1.092 33 L CA -0.830 54.023 54.840 0.022 0.000 0.810 33 L CB 1.709 43.833 42.059 0.109 0.000 1.153 33 L HN 0.677 8.888 8.230 -0.032 0.000 0.439 34 K N 5.537 125.999 120.400 0.103 0.000 2.463 34 K HA 0.454 nan 4.320 nan 0.000 0.255 34 K C -2.102 174.606 176.600 0.180 0.000 0.942 34 K CA -1.338 55.020 56.287 0.117 0.000 0.814 34 K CB 2.293 34.836 32.500 0.072 0.000 1.122 34 K HN 0.602 8.911 8.250 0.098 0.000 0.425 35 H N 6.455 125.586 119.070 0.101 0.000 2.908 35 H HA 0.325 nan 4.556 nan 0.000 0.269 35 H C -0.356 175.022 175.328 0.083 0.000 1.303 35 H CA -0.799 55.328 56.048 0.131 0.000 1.341 35 H CB 0.320 30.174 29.762 0.155 0.000 1.519 35 H HN 0.380 8.817 8.280 0.261 0.000 0.505 36 V N 0.710 120.761 119.914 0.227 0.000 3.620 36 V HA 0.327 nan 4.120 nan 0.000 0.286 36 V C -0.572 175.636 176.094 0.191 0.000 1.288 36 V CA -1.260 61.141 62.300 0.167 0.000 1.178 36 V CB -1.597 30.275 31.823 0.081 0.000 0.986 36 V HN -0.217 8.049 8.190 0.127 0.000 0.431 37 G N -0.717 108.297 108.800 0.356 0.000 2.588 37 G HA2 0.244 nan 3.960 nan 0.000 0.281 37 G HA3 0.244 nan 3.960 nan 0.000 0.281 37 G C -1.149 173.885 174.900 0.223 0.000 1.236 37 G CA -0.604 44.660 45.100 0.274 0.000 0.969 37 G HN -0.643 7.851 8.290 0.434 0.056 0.504 38 K N -2.002 118.475 120.400 0.128 0.000 2.374 38 K HA 0.209 nan 4.320 nan 0.000 0.202 38 K C -0.191 176.416 176.600 0.013 0.000 1.040 38 K CA -1.221 55.093 56.287 0.045 0.000 1.085 38 K CB 0.777 33.297 32.500 0.033 0.000 0.873 38 K HN -0.224 8.289 8.250 0.121 -0.191 0.539 39 M N 0.396 120.018 119.600 0.036 0.000 2.247 39 M HA -0.050 nan 4.480 nan 0.000 0.326 39 M C -0.174 176.089 176.300 -0.061 0.000 1.134 39 M CA 0.089 55.390 55.300 0.002 0.000 1.136 39 M CB 1.317 33.930 32.600 0.022 0.000 1.454 39 M HN -0.964 7.736 8.290 0.108 -0.346 0.467 40 A N -0.208 122.587 122.820 -0.042 0.000 2.406 40 A HA -0.012 nan 4.320 nan 0.000 0.243 40 A C 1.007 178.565 177.584 -0.043 0.000 1.082 40 A CA -0.224 51.783 52.037 -0.050 0.000 0.786 40 A CB 0.455 19.450 19.000 -0.008 0.000 1.029 40 A HN 0.237 8.378 8.150 -0.015 0.000 0.495 41 K N 0.257 120.641 120.400 -0.028 0.000 2.209 41 K HA -0.410 nan 4.320 nan 0.000 0.204 41 K C 1.288 177.980 176.600 0.154 0.000 1.048 41 K CA 3.278 59.583 56.287 0.031 0.000 0.940 41 K CB -0.260 32.290 32.500 0.083 0.000 0.729 41 K HN 0.515 8.748 8.250 -0.029 0.000 0.451 42 S N -0.727 115.060 115.700 0.146 0.000 2.442 42 S HA -0.205 nan 4.470 nan 0.000 0.236 42 S C 0.801 175.541 174.600 0.234 0.000 1.007 42 S CA 2.103 60.424 58.200 0.203 0.000 0.965 42 S CB -0.429 62.843 63.200 0.120 0.000 0.773 42 S HN -0.060 8.305 8.310 0.092 0.000 0.504 43 A N 0.186 123.087 122.820 0.135 0.000 1.993 43 A HA 0.175 nan 4.320 nan 0.000 0.207 43 A C -0.453 177.148 177.584 0.028 0.000 1.224 43 A CA 1.053 53.154 52.037 0.106 0.000 0.749 43 A CB 1.316 20.349 19.000 0.055 0.000 0.884 43 A HN -0.336 7.701 8.150 0.082 0.162 0.467 44 M N -1.253 118.272 119.600 -0.125 0.000 4.125 44 M HA 0.203 nan 4.480 nan 0.000 0.476 44 M C -1.992 173.956 176.300 -0.588 0.000 1.980 44 M CA -1.291 53.797 55.300 -0.353 0.000 0.547 44 M CB 2.052 34.564 32.600 -0.147 0.000 1.434 44 M HN -0.068 8.177 8.290 -0.075 0.000 0.548 45 G N -0.042 108.241 108.800 -0.860 0.000 2.491 45 G HA2 0.050 nan 3.960 nan 0.000 0.242 45 G HA3 0.050 nan 3.960 nan 0.000 0.242 45 G C -1.175 173.385 174.900 -0.567 0.000 1.266 45 G CA 0.027 44.852 45.100 -0.458 0.000 0.844 45 G HN -0.279 7.428 8.290 -0.972 0.000 0.571 46 H N 1.525 120.675 119.070 0.132 0.000 2.865 46 H HA 0.583 nan 4.556 nan 0.000 0.372 46 H C -1.599 173.900 175.328 0.286 0.000 1.173 46 H CA -1.565 54.581 56.048 0.164 0.000 1.147 46 H CB 4.312 34.113 29.762 0.065 0.000 1.805 46 H HN 0.029 8.459 8.280 0.249 0.000 0.553 47 N N -1.205 117.781 118.700 0.477 0.000 3.243 47 N HA 0.400 nan 4.740 nan 0.000 0.280 47 N C -2.525 173.308 175.510 0.538 0.000 1.545 47 N CA -1.004 52.314 53.050 0.447 0.000 0.854 47 N CB 2.624 41.350 38.487 0.398 0.000 1.612 47 N HN -0.247 8.430 8.380 0.495 0.000 0.577 48 W N -0.819 120.626 121.300 0.242 0.000 2.781 48 W HA 0.282 nan 4.660 nan 0.000 0.333 48 W C -2.479 174.059 176.519 0.032 0.000 1.047 48 W CA -0.991 56.461 57.345 0.179 0.000 1.236 48 W CB 2.825 32.343 29.460 0.096 0.000 1.394 48 W HN -0.066 8.416 8.180 0.504 0.000 0.466 49 V N 7.476 127.051 119.914 -0.565 0.000 2.823 49 V HA 0.769 nan 4.120 nan 0.000 0.312 49 V C -2.484 172.911 176.094 -1.164 0.000 1.072 49 V CA -1.836 60.014 62.300 -0.750 0.000 0.937 49 V CB 3.791 35.044 31.823 -0.948 0.000 1.013 49 V HN 0.927 8.676 8.190 -0.735 0.000 0.430 50 L N 6.945 127.683 121.223 -0.809 0.000 2.343 50 L HA 0.801 nan 4.340 nan 0.000 0.278 50 L C -2.238 174.464 176.870 -0.279 0.000 0.996 50 L CA -0.928 53.533 54.840 -0.631 0.000 0.831 50 L CB 3.102 44.735 42.059 -0.709 0.000 1.232 50 L HN 0.545 8.454 8.230 -0.536 0.000 0.413 51 T N 1.947 116.484 114.554 -0.029 0.000 2.831 51 T HA 0.646 nan 4.350 nan 0.000 0.287 51 T C -1.040 173.789 174.700 0.215 0.000 1.070 51 T CA -2.352 59.808 62.100 0.099 0.000 1.010 51 T CB 3.277 72.270 68.868 0.209 0.000 1.264 51 T HN 0.865 9.136 8.240 0.053 0.000 0.532 52 K N 0.490 121.019 120.400 0.216 0.000 2.202 52 K HA 0.073 nan 4.320 nan 0.000 0.264 52 K C 1.984 178.623 176.600 0.066 0.000 1.010 52 K CA 0.197 56.602 56.287 0.197 0.000 0.940 52 K CB 0.403 32.965 32.500 0.104 0.000 0.983 52 K HN 0.443 8.782 8.250 0.148 0.000 0.475 53 E N 3.680 123.871 120.200 -0.015 0.000 2.209 53 E HA -0.380 nan 4.350 nan 0.000 0.196 53 E C 2.059 178.627 176.600 -0.054 0.000 0.993 53 E CA 3.369 59.747 56.400 -0.037 0.000 0.819 53 E CB -0.408 29.252 29.700 -0.067 0.000 0.745 53 E HN 0.613 8.921 8.360 -0.087 0.000 0.477 54 A N -1.557 121.232 122.820 -0.052 0.000 2.067 54 A HA -0.119 nan 4.320 nan 0.000 0.219 54 A C 0.919 178.465 177.584 -0.063 0.000 1.158 54 A CA 1.975 53.979 52.037 -0.054 0.000 0.661 54 A CB -0.558 18.415 19.000 -0.045 0.000 0.801 54 A HN 0.181 8.285 8.150 -0.053 0.014 0.452 55 D N -3.513 116.856 120.400 -0.052 0.000 2.369 55 D HA 0.278 nan 4.640 nan 0.000 0.211 55 D C 0.654 176.872 176.300 -0.136 0.000 1.077 55 D CA 0.305 54.265 54.000 -0.068 0.000 0.842 55 D CB 0.391 41.181 40.800 -0.016 0.000 0.947 55 D HN -0.274 7.919 8.370 -0.026 0.161 0.509 56 K N 0.445 120.727 120.400 -0.196 0.000 2.020 56 K HA -0.466 nan 4.320 nan 0.000 0.212 56 K C 1.285 177.455 176.600 -0.718 0.000 1.050 56 K CA 4.281 60.268 56.287 -0.501 0.000 0.929 56 K CB -0.057 32.169 32.500 -0.457 0.000 0.714 56 K HN -0.752 7.417 8.250 -0.135 0.000 0.443 57 E N -1.870 118.006 120.200 -0.539 0.000 2.072 57 E HA -0.256 nan 4.350 nan 0.000 0.191 57 E C 2.104 178.374 176.600 -0.550 0.000 0.985 57 E CA 2.880 58.859 56.400 -0.702 0.000 0.801 57 E CB -0.788 28.686 29.700 -0.377 0.000 0.750 57 E HN 0.207 8.354 8.360 -0.354 0.000 0.452 58 G N -0.807 107.801 108.800 -0.319 0.000 2.440 58 G HA2 -0.334 nan 3.960 nan 0.000 0.218 58 G HA3 -0.334 nan 3.960 nan 0.000 0.218 58 G C 1.316 176.086 174.900 -0.218 0.000 1.154 58 G CA 2.087 47.054 45.100 -0.221 0.000 0.767 58 G HN 0.106 8.239 8.290 -0.261 0.000 0.552 59 V N 2.528 122.320 119.914 -0.203 0.000 2.427 59 V HA -0.352 nan 4.120 nan 0.000 0.248 59 V C 2.264 178.264 176.094 -0.157 0.000 1.051 59 V CA 3.567 65.805 62.300 -0.103 0.000 1.048 59 V CB -0.950 30.913 31.823 0.067 0.000 0.666 59 V HN -0.197 7.863 8.190 -0.216 0.000 0.456 60 A N -1.172 121.392 122.820 -0.428 0.000 1.858 60 A HA -0.342 nan 4.320 nan 0.000 0.216 60 A C 1.904 179.205 177.584 -0.472 0.000 1.190 60 A CA 3.692 55.357 52.037 -0.620 0.000 0.617 60 A CB -0.883 17.121 19.000 -1.659 0.000 0.827 60 A HN -0.052 7.666 8.150 -0.598 0.074 0.443 61 T N 2.039 116.311 114.554 -0.470 0.000 2.622 61 T HA -0.439 nan 4.350 nan 0.000 0.266 61 T C 2.111 176.740 174.700 -0.118 0.000 1.047 61 T CA 5.437 67.398 62.100 -0.231 0.000 1.159 61 T CB -0.635 68.111 68.868 -0.204 0.000 0.863 61 T HN 0.178 8.044 8.240 -0.624 0.000 0.422 62 D N 0.693 121.027 120.400 -0.110 0.000 2.178 62 D HA -0.193 nan 4.640 nan 0.000 0.201 62 D C 2.171 178.455 176.300 -0.027 0.000 0.980 62 D CA 2.912 56.877 54.000 -0.058 0.000 0.842 62 D CB -0.655 40.110 40.800 -0.058 0.000 0.948 62 D HN -0.225 8.057 8.370 -0.146 0.000 0.472 63 G N -1.577 107.207 108.800 -0.027 0.000 2.404 63 G HA2 -0.271 nan 3.960 nan 0.000 0.215 63 G HA3 -0.271 nan 3.960 nan 0.000 0.215 63 G C 0.687 175.680 174.900 0.155 0.000 1.174 63 G CA 1.303 46.431 45.100 0.045 0.000 0.780 63 G HN -0.233 7.919 8.290 -0.072 0.095 0.537 64 M N 1.544 121.195 119.600 0.084 0.000 2.149 64 M HA -0.368 nan 4.480 nan 0.000 0.261 64 M C 1.638 178.024 176.300 0.143 0.000 1.064 64 M CA 3.448 58.810 55.300 0.103 0.000 1.102 64 M CB 0.193 32.794 32.600 0.002 0.000 1.369 64 M HN 0.079 8.288 8.290 -0.011 0.075 0.408 65 N N -2.536 116.202 118.700 0.064 0.000 2.461 65 N HA -0.039 nan 4.740 nan 0.000 0.188 65 N C 0.055 175.578 175.510 0.022 0.000 1.134 65 N CA 1.571 54.643 53.050 0.036 0.000 0.878 65 N CB -0.185 38.307 38.487 0.008 0.000 0.972 65 N HN -0.283 8.111 8.380 0.031 0.005 0.456 66 A N -1.720 121.118 122.820 0.030 0.000 2.030 66 A HA 0.076 nan 4.320 nan 0.000 0.215 66 A C 0.015 177.542 177.584 -0.094 0.000 1.164 66 A CA 0.513 52.537 52.037 -0.022 0.000 0.697 66 A CB 0.867 19.853 19.000 -0.024 0.000 0.827 66 A HN -0.168 7.812 8.150 0.073 0.213 0.457 67 G N -3.132 105.584 108.800 -0.140 0.000 2.699 67 G HA2 -0.244 nan 3.960 nan 0.000 0.686 67 G HA3 -0.244 nan 3.960 nan 0.000 0.686 67 G C -0.230 174.102 174.900 -0.946 0.000 1.301 67 G CA -0.647 44.224 45.100 -0.380 0.000 0.816 67 G HN -0.631 7.685 8.290 0.043 0.000 0.595 68 L N 1.035 121.635 121.223 -1.038 0.000 2.042 68 L HA -0.263 nan 4.340 nan 0.000 0.210 68 L C 1.456 178.083 176.870 -0.405 0.000 1.076 68 L CA 3.278 57.576 54.840 -0.904 0.000 0.749 68 L CB -0.286 41.578 42.059 -0.325 0.000 0.893 68 L HN 0.611 8.459 8.230 -0.637 0.000 0.432 69 A N -3.422 119.244 122.820 -0.257 0.000 2.019 69 A HA -0.260 nan 4.320 nan 0.000 0.219 69 A C 0.770 178.286 177.584 -0.114 0.000 1.164 69 A CA 2.117 54.075 52.037 -0.132 0.000 0.644 69 A CB -0.657 18.290 19.000 -0.090 0.000 0.805 69 A HN 0.052 8.051 8.150 -0.252 0.000 0.449 70 Q N -3.410 116.291 119.800 -0.164 0.000 2.217 70 Q HA 0.142 nan 4.340 nan 0.000 0.226 70 Q C -0.667 175.289 176.000 -0.073 0.000 0.875 70 Q CA -1.028 54.720 55.803 -0.091 0.000 0.974 70 Q CB 0.023 28.709 28.738 -0.087 0.000 1.079 70 Q HN -0.627 7.347 8.270 -0.257 0.142 0.463 71 D N -1.060 119.289 120.400 -0.086 0.000 2.811 71 D HA -0.404 nan 4.640 nan 0.000 0.231 71 D C -0.532 175.829 176.300 0.101 0.000 1.157 71 D CA 1.764 55.785 54.000 0.036 0.000 0.716 71 D CB -1.849 39.052 40.800 0.168 0.000 1.077 71 D HN -0.117 7.988 8.370 -0.125 0.189 0.428 72 Y N -8.722 111.587 120.300 0.014 0.000 3.721 72 Y HA -0.579 nan 4.550 nan 0.000 0.218 72 Y C -1.407 174.463 175.900 -0.050 0.000 1.188 72 Y CA 1.550 59.637 58.100 -0.021 0.000 1.607 72 Y CB -2.544 35.918 38.460 0.002 0.000 1.496 72 Y HN -0.323 7.681 8.280 -0.388 0.043 0.626 73 V N -2.369 117.540 119.914 -0.009 0.000 2.709 73 V HA 0.146 nan 4.120 nan 0.000 0.308 73 V C -1.659 174.376 176.094 -0.098 0.000 1.062 73 V CA -2.540 59.684 62.300 -0.127 0.000 0.901 73 V CB 2.887 34.427 31.823 -0.472 0.000 1.003 73 V HN -0.376 7.664 8.190 -0.043 0.125 0.425 74 K N 6.570 126.928 120.400 -0.070 0.000 2.368 74 K HA -0.077 nan 4.320 nan 0.000 0.282 74 K C -0.396 176.178 176.600 -0.043 0.000 1.035 74 K CA 0.064 56.324 56.287 -0.045 0.000 0.973 74 K CB 1.583 34.062 32.500 -0.036 0.000 0.957 74 K HN 0.362 8.570 8.250 -0.070 0.000 0.474 75 A N 3.287 126.095 122.820 -0.020 0.000 2.548 75 A HA -0.034 nan 4.320 nan 0.000 0.247 75 A C 0.547 178.137 177.584 0.011 0.000 1.067 75 A CA 0.947 52.988 52.037 0.006 0.000 0.757 75 A CB -0.273 18.733 19.000 0.010 0.000 0.996 75 A HN 0.165 8.303 8.150 -0.020 0.000 0.504 76 G N 3.604 112.423 108.800 0.031 0.000 2.372 76 G HA2 -0.357 nan 3.960 nan 0.000 0.297 76 G HA3 -0.357 nan 3.960 nan 0.000 0.297 76 G C -0.655 174.254 174.900 0.015 0.000 1.005 76 G CA 0.271 45.390 45.100 0.031 0.000 1.173 76 G HN 0.342 8.666 8.290 0.055 0.000 0.511 77 D N -0.034 120.370 120.400 0.007 0.000 2.295 77 D HA 0.087 nan 4.640 nan 0.000 0.248 77 D C 1.316 177.619 176.300 0.004 0.000 1.154 77 D CA -0.903 53.094 54.000 -0.005 0.000 0.857 77 D CB 1.697 42.482 40.800 -0.025 0.000 1.117 77 D HN -0.475 7.901 8.370 0.011 0.000 0.468 78 T N 2.580 117.136 114.554 0.003 0.000 2.977 78 T HA -0.113 nan 4.350 nan 0.000 0.271 78 T C 1.262 175.966 174.700 0.006 0.000 1.105 78 T CA 1.934 64.038 62.100 0.007 0.000 1.116 78 T CB -0.421 68.450 68.868 0.005 0.000 0.878 78 T HN 0.488 8.728 8.240 -0.000 0.000 0.509 79 R N -0.553 119.949 120.500 0.002 0.000 2.297 79 R HA 0.083 nan 4.340 nan 0.000 0.197 79 R C -0.356 175.946 176.300 0.005 0.000 0.943 79 R CA 0.555 56.659 56.100 0.007 0.000 1.038 79 R CB 0.646 30.948 30.300 0.004 0.000 0.957 79 R HN -0.600 7.863 8.270 -0.002 -0.194 0.484 80 V N 0.306 120.218 119.914 -0.004 0.000 2.406 80 V HA 0.036 nan 4.120 nan 0.000 0.272 80 V C -0.437 175.637 176.094 -0.032 0.000 1.043 80 V CA 0.651 62.940 62.300 -0.019 0.000 0.915 80 V CB -0.257 31.567 31.823 0.002 0.000 0.988 80 V HN -0.524 7.512 8.190 0.002 0.156 0.466 81 I N 6.676 127.181 120.570 -0.107 0.000 2.585 81 I HA 0.019 nan 4.170 nan 0.000 0.254 81 I C -0.985 175.037 176.117 -0.159 0.000 1.129 81 I CA 1.534 62.734 61.300 -0.166 0.000 1.455 81 I CB 1.041 38.848 38.000 -0.321 0.000 1.111 81 I HN 0.495 8.622 8.210 -0.139 0.000 0.433 82 A N -4.988 117.744 122.820 -0.147 0.000 2.594 82 A HA 0.345 nan 4.320 nan 0.000 0.296 82 A C -3.151 174.500 177.584 0.110 0.000 1.056 82 A CA 0.168 52.195 52.037 -0.016 0.000 0.693 82 A CB 1.986 20.933 19.000 -0.088 0.000 1.278 82 A HN -0.872 7.171 8.150 -0.177 0.000 0.408 83 H N -2.617 116.521 119.070 0.113 0.000 3.037 83 H HA 0.712 nan 4.556 nan 0.000 0.355 83 H C -1.276 174.181 175.328 0.214 0.000 1.263 83 H CA -1.324 54.812 56.048 0.145 0.000 1.129 83 H CB 2.764 32.546 29.762 0.034 0.000 1.861 83 H HN -0.341 7.964 8.280 0.041 0.000 0.546 84 T N -2.889 111.856 114.554 0.318 0.000 2.893 84 T HA 0.453 nan 4.350 nan 0.000 0.279 84 T C -0.682 174.175 174.700 0.261 0.000 0.991 84 T CA -1.606 60.608 62.100 0.190 0.000 0.950 84 T CB 1.819 70.823 68.868 0.226 0.000 1.223 84 T HN 0.495 9.001 8.240 0.444 0.000 0.585 85 K N -1.023 119.494 120.400 0.195 0.000 2.090 85 K HA 0.256 nan 4.320 nan 0.000 0.250 85 K C -0.584 176.165 176.600 0.249 0.000 1.004 85 K CA -0.489 55.927 56.287 0.214 0.000 0.919 85 K CB 1.329 33.909 32.500 0.135 0.000 1.045 85 K HN -0.080 8.578 8.250 0.149 -0.319 0.471 86 V N 0.910 120.975 119.914 0.252 0.000 2.555 86 V HA 0.064 nan 4.120 nan 0.000 0.286 86 V C -0.193 176.035 176.094 0.222 0.000 1.044 86 V CA 0.766 63.244 62.300 0.297 0.000 1.026 86 V CB -0.542 31.503 31.823 0.370 0.000 0.981 86 V HN -0.311 8.253 8.190 0.214 -0.246 0.480 87 I N 1.614 122.319 120.570 0.226 0.000 3.067 87 I HA 0.816 nan 4.170 nan 0.000 0.312 87 I C -1.375 174.798 176.117 0.093 0.000 1.073 87 I CA -2.637 58.753 61.300 0.150 0.000 1.016 87 I CB 3.301 41.393 38.000 0.153 0.000 1.227 87 I HN 0.725 9.106 8.210 0.285 0.000 0.456 88 G N -1.591 107.169 108.800 -0.066 0.000 2.705 88 G HA2 0.588 nan 3.960 nan 0.000 0.299 88 G HA3 0.588 nan 3.960 nan 0.000 0.299 88 G C -1.143 173.354 174.900 -0.673 0.000 1.315 88 G CA -2.106 42.819 45.100 -0.292 0.000 1.045 88 G HN -0.102 8.449 8.290 -0.038 -0.284 0.517 89 G N -1.174 107.175 108.800 -0.753 0.000 2.432 89 G HA2 -0.238 nan 3.960 nan 0.000 0.239 89 G HA3 -0.238 nan 3.960 nan 0.000 0.239 89 G C 0.312 175.074 174.900 -0.230 0.000 1.291 89 G CA 0.307 45.048 45.100 -0.598 0.000 0.863 89 G HN -0.458 7.535 8.290 -0.495 0.000 0.560 90 G N 4.853 113.599 108.800 -0.090 0.000 2.162 90 G HA2 -0.380 nan 3.960 nan 0.000 0.260 90 G HA3 -0.380 nan 3.960 nan 0.000 0.260 90 G C -0.482 174.408 174.900 -0.015 0.000 0.976 90 G CA 0.309 45.395 45.100 -0.025 0.000 0.655 90 G HN -0.220 8.057 8.290 -0.021 0.000 0.533 91 E N -0.445 119.745 120.200 -0.017 0.000 2.259 91 E HA 0.412 nan 4.350 nan 0.000 0.257 91 E C -1.547 175.090 176.600 0.062 0.000 0.998 91 E CA -1.719 54.689 56.400 0.013 0.000 0.866 91 E CB 2.365 32.064 29.700 -0.002 0.000 1.220 91 E HN -0.512 7.772 8.360 -0.047 0.049 0.415 92 S N -0.539 115.194 115.700 0.054 0.000 2.556 92 S HA 0.704 nan 4.470 nan 0.000 0.271 92 S C -1.787 172.851 174.600 0.063 0.000 1.135 92 S CA -0.907 57.331 58.200 0.063 0.000 0.858 92 S CB 2.545 65.761 63.200 0.026 0.000 1.114 92 S HN -0.082 8.251 8.310 0.039 0.000 0.468 93 D N -0.008 120.437 120.400 0.075 0.000 2.655 93 D HA 0.263 nan 4.640 nan 0.000 0.229 93 D C -2.161 174.173 176.300 0.056 0.000 1.229 93 D CA -0.531 53.510 54.000 0.068 0.000 0.807 93 D CB 2.745 43.599 40.800 0.091 0.000 1.514 93 D HN 0.241 8.661 8.370 0.083 0.000 0.444 94 S N 0.651 116.376 115.700 0.041 0.000 2.549 94 S HA 0.738 nan 4.470 nan 0.000 0.280 94 S C -1.975 172.614 174.600 -0.018 0.000 1.109 94 S CA -1.118 57.083 58.200 0.002 0.000 0.905 94 S CB 2.516 65.768 63.200 0.087 0.000 1.081 94 S HN -0.039 8.294 8.310 0.038 0.000 0.477 95 V N 3.985 123.867 119.914 -0.054 0.000 2.686 95 V HA 0.470 nan 4.120 nan 0.000 0.306 95 V C -2.277 173.820 176.094 0.005 0.000 1.065 95 V CA -1.148 61.160 62.300 0.014 0.000 0.894 95 V CB 3.781 35.664 31.823 0.101 0.000 1.004 95 V HN 0.278 8.385 8.190 -0.138 0.000 0.424 96 T N 9.365 123.931 114.554 0.019 0.000 2.824 96 T HA 0.877 nan 4.350 nan 0.000 0.280 96 T C -1.349 173.422 174.700 0.119 0.000 0.995 96 T CA -0.705 61.369 62.100 -0.044 0.000 1.009 96 T CB 0.625 69.444 68.868 -0.082 0.000 0.955 96 T HN -0.145 8.111 8.240 0.027 0.000 0.452 97 F N 2.502 122.474 119.950 0.037 0.000 2.613 97 F HA 0.422 nan 4.527 nan 0.000 0.314 97 F C -2.217 173.611 175.800 0.047 0.000 1.075 97 F CA -2.203 55.826 58.000 0.047 0.000 0.945 97 F CB 2.919 41.963 39.000 0.073 0.000 1.310 97 F HN 0.876 8.918 8.300 -0.430 0.000 0.467 98 D N 0.684 121.233 120.400 0.248 0.000 2.295 98 D HA 0.111 nan 4.640 nan 0.000 0.248 98 D C 1.309 177.728 176.300 0.197 0.000 1.154 98 D CA -0.826 53.256 54.000 0.137 0.000 0.857 98 D CB 0.504 41.361 40.800 0.096 0.000 1.117 98 D HN 0.106 8.643 8.370 0.278 0.000 0.468 99 V N 5.751 125.734 119.914 0.115 0.000 3.026 99 V HA -0.291 nan 4.120 nan 0.000 0.265 99 V C 1.409 177.555 176.094 0.087 0.000 1.121 99 V CA 2.353 64.725 62.300 0.119 0.000 1.142 99 V CB -1.158 30.694 31.823 0.049 0.000 0.730 99 V HN 0.248 8.468 8.190 0.049 0.000 0.503 100 S N 0.303 116.045 115.700 0.071 0.000 2.474 100 S HA -0.234 nan 4.470 nan 0.000 0.235 100 S C 1.238 175.868 174.600 0.051 0.000 0.997 100 S CA 2.679 60.911 58.200 0.054 0.000 0.949 100 S CB -0.238 62.989 63.200 0.044 0.000 0.766 100 S HN -0.348 8.204 8.310 0.070 -0.199 0.517 101 K N -0.505 119.926 120.400 0.051 0.000 2.439 101 K HA -0.129 nan 4.320 nan 0.000 0.197 101 K C -0.278 176.304 176.600 -0.030 0.000 1.041 101 K CA 0.976 57.270 56.287 0.011 0.000 0.970 101 K CB 0.286 32.780 32.500 -0.010 0.000 0.773 101 K HN -0.561 7.700 8.250 0.080 0.036 0.479 102 L N -1.491 119.723 121.223 -0.015 0.000 2.322 102 L HA 0.140 nan 4.340 nan 0.000 0.279 102 L C 0.129 177.085 176.870 0.143 0.000 1.036 102 L CA -0.875 53.958 54.840 -0.012 0.000 0.807 102 L CB 1.083 43.115 42.059 -0.046 0.000 1.226 102 L HN -0.453 7.623 8.230 0.032 0.173 0.433 103 T N 5.386 120.109 114.554 0.282 0.000 2.767 103 T HA 0.382 nan 4.350 nan 0.000 0.288 103 T C -1.852 172.942 174.700 0.156 0.000 0.963 103 T CA -1.879 60.331 62.100 0.183 0.000 1.019 103 T CB -0.099 68.864 68.868 0.160 0.000 0.923 103 T HN 0.442 8.995 8.240 0.521 0.000 0.468 104 P HA -0.494 nan 4.420 nan 0.000 0.258 104 P C 0.426 177.755 177.300 0.048 0.000 1.128 104 P CA 1.108 64.248 63.100 0.066 0.000 0.760 104 P CB -0.307 31.420 31.700 0.045 0.000 0.715 105 G N 4.354 113.181 108.800 0.045 0.000 2.238 105 G HA2 -0.576 nan 3.960 nan 0.000 0.270 105 G HA3 -0.576 nan 3.960 nan 0.000 0.270 105 G C -0.465 174.426 174.900 -0.015 0.000 0.977 105 G CA 0.186 45.297 45.100 0.019 0.000 0.639 105 G HN 0.448 8.770 8.290 0.053 0.000 0.544 106 E N 1.498 121.675 120.200 -0.039 0.000 2.344 106 E HA -0.106 nan 4.350 nan 0.000 0.270 106 E C -1.279 175.131 176.600 -0.317 0.000 1.021 106 E CA -0.391 55.887 56.400 -0.203 0.000 0.887 106 E CB 1.028 30.557 29.700 -0.285 0.000 0.997 106 E HN -0.525 7.753 8.360 0.021 0.095 0.429 107 A N 5.165 127.800 122.820 -0.308 0.000 2.366 107 A HA 0.155 nan 4.320 nan 0.000 0.272 107 A C -1.300 176.037 177.584 -0.412 0.000 1.135 107 A CA -0.203 51.701 52.037 -0.221 0.000 0.804 107 A CB 0.863 19.794 19.000 -0.115 0.000 1.064 107 A HN 0.172 8.166 8.150 -0.260 0.000 0.499 108 Y N 2.425 122.732 120.300 0.013 0.000 2.567 108 Y HA 0.476 nan 4.550 nan 0.000 0.333 108 Y C -1.296 174.611 175.900 0.011 0.000 1.106 108 Y CA -1.648 56.456 58.100 0.006 0.000 1.157 108 Y CB 3.809 42.267 38.460 -0.003 0.000 1.277 108 Y HN 0.494 8.859 8.280 0.142 0.000 0.490 109 A N -0.340 122.592 122.820 0.187 0.000 2.288 109 A HA 0.740 nan 4.320 nan 0.000 0.320 109 A C -2.407 175.268 177.584 0.151 0.000 1.217 109 A CA -1.818 50.292 52.037 0.123 0.000 0.840 109 A CB 1.563 20.642 19.000 0.131 0.000 1.179 109 A HN 0.863 9.162 8.150 0.247 0.000 0.504 110 Y N 0.693 121.021 120.300 0.047 0.000 2.446 110 Y HA 1.036 nan 4.550 nan 0.000 0.338 110 Y C -2.572 173.397 175.900 0.115 0.000 1.055 110 Y CA -3.412 54.511 58.100 -0.295 0.000 1.101 110 Y CB 1.755 39.814 38.460 -0.669 0.000 1.221 110 Y HN 0.341 8.434 8.280 -0.311 0.000 0.460 111 F N -3.921 116.107 119.950 0.131 0.000 2.773 111 F HA 0.417 nan 4.527 nan 0.000 0.314 111 F C -2.354 173.752 175.800 0.510 0.000 1.160 111 F CA -1.898 56.395 58.000 0.489 0.000 0.920 111 F CB 2.463 41.619 39.000 0.259 0.000 1.323 111 F HN 0.473 8.397 8.300 -0.626 0.000 0.457 112 C N 1.173 120.981 119.300 0.847 0.000 2.295 112 C HA 0.460 nan 4.460 nan 0.000 0.331 112 C C 0.132 175.514 174.990 0.653 0.000 1.280 112 C CA -2.767 56.624 59.018 0.621 0.000 1.746 112 C CB 0.615 28.696 27.740 0.568 0.000 2.328 112 C HN 0.433 9.329 8.230 1.110 0.000 0.521 113 S N 6.119 122.108 115.700 0.482 0.000 2.634 113 S HA 0.049 nan 4.470 nan 0.000 0.221 113 S C -0.081 174.608 174.600 0.148 0.000 0.952 113 S CA -0.498 57.950 58.200 0.413 0.000 0.930 113 S CB 0.388 63.784 63.200 0.327 0.000 0.780 113 S HN 0.242 9.094 8.310 0.370 -0.320 0.498 114 F N 5.594 125.480 119.950 -0.106 0.000 2.543 114 F HA 0.030 nan 4.527 nan 0.000 0.375 114 F C -2.301 173.210 175.800 -0.481 0.000 1.075 114 F CA -1.086 56.541 58.000 -0.623 0.000 1.225 114 F CB 1.038 39.631 39.000 -0.678 0.000 1.099 114 F HN -0.991 7.422 8.300 0.339 0.090 0.561 115 P HA -0.216 nan 4.420 nan 0.000 0.261 115 P C -0.060 177.302 177.300 0.103 0.000 1.165 115 P CA 1.238 64.250 63.100 -0.146 0.000 0.759 115 P CB -0.345 31.185 31.700 -0.282 0.000 0.772 116 G N 4.379 113.226 108.800 0.079 0.000 2.640 116 G HA2 -0.496 nan 3.960 nan 0.000 0.226 116 G HA3 -0.496 nan 3.960 nan 0.000 0.226 116 G C 1.163 176.005 174.900 -0.098 0.000 1.222 116 G CA 1.407 46.452 45.100 -0.093 0.000 0.729 116 G HN 0.537 8.938 8.290 0.185 0.000 0.516 117 H N 3.589 122.683 119.070 0.039 0.000 2.390 117 H HA -0.390 nan 4.556 nan 0.000 0.298 117 H C 1.663 177.023 175.328 0.053 0.000 1.106 117 H CA 2.447 58.577 56.048 0.137 0.000 1.297 117 H CB -0.070 29.890 29.762 0.328 0.000 1.375 117 H HN -0.231 8.267 8.280 0.517 0.092 0.509 118 W N -4.303 117.072 121.300 0.125 0.000 2.363 118 W HA -0.325 nan 4.660 nan 0.000 0.296 118 W C 0.459 176.775 176.519 -0.338 0.000 1.212 118 W CA 1.391 58.646 57.345 -0.150 0.000 1.260 118 W CB -1.238 28.164 29.460 -0.098 0.000 1.131 118 W HN -0.545 7.904 8.180 0.465 0.010 0.530 119 A N -2.312 119.899 122.820 -1.015 0.000 2.208 119 A HA -0.021 nan 4.320 nan 0.000 0.209 119 A C 0.680 177.973 177.584 -0.484 0.000 1.161 119 A CA 1.170 52.623 52.037 -0.973 0.000 0.782 119 A CB -0.365 17.796 19.000 -1.398 0.000 0.816 119 A HN -0.387 6.875 8.150 -1.255 0.135 0.477 120 M N -3.411 115.980 119.600 -0.348 0.000 2.576 120 M HA 0.188 nan 4.480 nan 0.000 0.322 120 M C -0.694 175.591 176.300 -0.025 0.000 1.184 120 M CA 0.423 55.623 55.300 -0.167 0.000 0.967 120 M CB 0.273 32.797 32.600 -0.126 0.000 1.372 120 M HN -0.710 7.300 8.290 -0.369 0.059 0.509 121 H N -2.831 116.215 119.070 -0.040 0.000 2.967 121 H HA 0.314 nan 4.556 nan 0.000 0.318 121 H C -2.814 172.534 175.328 0.033 0.000 1.375 121 H CA -0.539 55.516 56.048 0.012 0.000 1.132 121 H CB 1.741 31.532 29.762 0.049 0.000 1.848 121 H HN -0.670 7.383 8.280 -0.280 0.059 0.524 122 K N 0.177 120.693 120.400 0.194 0.000 2.501 122 K HA 0.405 nan 4.320 nan 0.000 0.252 122 K C -1.591 175.040 176.600 0.052 0.000 0.934 122 K CA -0.646 55.692 56.287 0.086 0.000 0.797 122 K CB 2.409 34.916 32.500 0.011 0.000 1.270 122 K HN 0.146 8.524 8.250 0.213 0.000 0.431 123 G N 2.810 111.490 108.800 -0.199 0.000 2.687 123 G HA2 0.381 nan 3.960 nan 0.000 0.301 123 G HA3 0.381 nan 3.960 nan 0.000 0.301 123 G C -2.019 172.432 174.900 -0.749 0.000 1.416 123 G CA 0.049 44.735 45.100 -0.690 0.000 1.005 123 G HN -0.033 8.147 8.290 -0.184 0.000 0.509 124 T N 5.443 119.836 114.554 -0.268 0.000 2.885 124 T HA 0.779 nan 4.350 nan 0.000 0.285 124 T C -2.047 172.809 174.700 0.261 0.000 1.019 124 T CA -0.607 61.489 62.100 -0.008 0.000 1.010 124 T CB 2.482 71.362 68.868 0.019 0.000 1.022 124 T HN 0.432 8.613 8.240 -0.098 0.000 0.466 125 L N 4.151 125.552 121.223 0.296 0.000 2.381 125 L HA 0.857 nan 4.340 nan 0.000 0.274 125 L C -2.617 174.404 176.870 0.251 0.000 0.988 125 L CA -0.932 54.093 54.840 0.308 0.000 0.824 125 L CB 2.782 45.054 42.059 0.355 0.000 1.263 125 L HN 0.320 8.694 8.230 0.240 0.000 0.410 126 K N 3.951 124.450 120.400 0.167 0.000 2.444 126 K HA 0.568 nan 4.320 nan 0.000 0.252 126 K C -2.241 174.415 176.600 0.093 0.000 0.993 126 K CA -2.055 54.323 56.287 0.150 0.000 0.847 126 K CB 4.402 36.954 32.500 0.087 0.000 1.340 126 K HN 0.403 8.728 8.250 0.126 0.000 0.446 127 L N 0.935 122.218 121.223 0.099 0.000 2.260 127 L HA 0.209 nan 4.340 nan 0.000 0.289 127 L C 0.803 177.698 176.870 0.042 0.000 1.057 127 L CA -0.880 53.992 54.840 0.054 0.000 0.811 127 L CB 0.025 42.132 42.059 0.080 0.000 1.184 127 L HN 0.438 8.749 8.230 0.135 0.000 0.429 128 S N 7.617 123.333 115.700 0.027 0.000 2.916 128 S HA -0.519 nan 4.470 nan 0.000 0.306 128 S C -0.914 173.704 174.600 0.031 0.000 1.312 128 S CA 2.075 60.292 58.200 0.028 0.000 1.131 128 S CB -1.096 62.120 63.200 0.028 0.000 1.312 128 S HN 1.149 9.362 8.310 0.012 0.104 0.734 129 N N 0.000 118.720 118.700 0.033 0.000 1.763 129 N HA 0.000 nan 4.740 nan 0.000 0.220 129 N CA 0.000 53.068 53.050 0.031 0.000 0.885 129 N CB 0.000 38.507 38.487 0.034 0.000 1.341 129 N HN 0.000 8.277 8.380 0.037 0.125 0.667