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 2wdk_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.614 176.600 0.024 0.000 1.382 2 E CA 0.000 56.424 56.400 0.040 0.000 0.976 2 E CB 0.000 29.709 29.700 0.016 0.000 0.812 3 Q N -0.297 119.449 119.800 -0.091 0.000 2.306 3 Q HA 0.483 4.823 4.340 -0.000 0.000 0.269 3 Q C -1.480 174.319 176.000 -0.335 0.000 1.053 3 Q CA -0.865 54.930 55.803 -0.013 0.000 0.879 3 Q CB 1.868 30.578 28.738 -0.046 0.000 1.344 3 Q HN 0.086 nan 8.270 nan 0.000 0.464 4 Y N 0.532 120.675 120.300 -0.262 0.000 2.488 4 Y HA 0.270 4.820 4.550 -0.000 0.000 0.330 4 Y C -1.109 174.829 175.900 0.063 0.000 1.013 4 Y CA -0.993 56.944 58.100 -0.271 0.000 1.304 4 Y CB 0.511 38.773 38.460 -0.331 0.000 1.098 4 Y HN 0.520 nan 8.280 nan 0.000 0.498 5 Y N 1.657 122.070 120.300 0.190 0.000 2.352 5 Y HA 0.867 5.417 4.550 -0.000 0.000 0.326 5 Y C 0.061 176.036 175.900 0.125 0.000 1.166 5 Y CA -0.706 57.535 58.100 0.234 0.000 1.182 5 Y CB 1.711 40.364 38.460 0.323 0.000 1.216 5 Y HN 0.639 nan 8.280 nan 0.000 0.474 6 G N 2.261 110.368 108.800 -1.155 0.000 2.746 6 G HA2 0.405 4.365 3.960 -0.000 0.000 0.297 6 G HA3 0.405 4.365 3.960 -0.000 0.000 0.297 6 G C -1.692 172.563 174.900 -1.075 0.000 1.426 6 G CA -0.937 43.644 45.100 -0.864 0.000 0.989 6 G HN 0.569 nan 8.290 nan 0.000 0.520 7 T N 1.166 115.385 114.554 -0.557 0.000 2.727 7 T HA 0.565 4.915 4.350 -0.000 0.000 0.298 7 T C 0.602 175.201 174.700 -0.167 0.000 0.942 7 T CA 0.013 61.965 62.100 -0.246 0.000 0.997 7 T CB 1.269 70.141 68.868 0.007 0.000 0.917 7 T HN 0.795 nan 8.240 nan 0.000 0.487 8 G N 3.239 111.943 108.800 -0.159 0.000 2.370 8 G HA2 0.630 4.590 3.960 -0.000 0.000 0.317 8 G HA3 0.630 4.590 3.960 -0.000 0.000 0.317 8 G C -0.565 174.297 174.900 -0.064 0.000 1.162 8 G CA -0.741 44.292 45.100 -0.113 0.000 0.922 8 G HN 0.577 nan 8.290 nan 0.000 0.454 9 R N 1.898 122.372 120.500 -0.044 0.000 2.515 9 R HA 0.462 4.802 4.340 -0.000 0.000 0.291 9 R C -0.882 175.406 176.300 -0.020 0.000 1.046 9 R CA -0.850 55.236 56.100 -0.024 0.000 0.914 9 R CB 2.276 32.569 30.300 -0.012 0.000 1.191 9 R HN 0.394 nan 8.270 nan 0.000 0.435 10 R N 3.148 123.638 120.500 -0.017 0.000 2.850 10 R HA 0.118 4.458 4.340 -0.000 0.000 0.266 10 R C -1.460 174.833 176.300 -0.012 0.000 1.782 10 R CA -0.536 55.555 56.100 -0.015 0.000 1.310 10 R CB 1.083 31.369 30.300 -0.023 0.000 1.337 10 R HN 0.757 nan 8.270 nan 0.000 0.546 11 K N 3.058 123.453 120.400 -0.008 0.000 6.236 11 K HA -0.164 4.156 4.320 -0.000 0.000 0.607 11 K C -0.164 176.434 176.600 -0.004 0.000 1.570 11 K CA 1.090 57.374 56.287 -0.006 0.000 1.551 11 K CB -0.021 32.474 32.500 -0.009 0.000 1.812 11 K HN 0.712 nan 8.250 nan 0.000 0.338 12 E N -1.871 118.329 120.200 -0.001 0.000 2.670 12 E HA -0.279 4.071 4.350 -0.000 0.000 0.257 12 E C -0.430 176.174 176.600 0.006 0.000 1.186 12 E CA 1.733 58.135 56.400 0.003 0.000 0.734 12 E CB -1.503 28.199 29.700 0.003 0.000 1.325 12 E HN 0.675 nan 8.360 nan 0.000 0.426 13 A N 0.068 122.890 122.820 0.004 0.000 2.353 13 A HA 0.594 4.914 4.320 -0.000 0.000 0.299 13 A C -0.280 177.305 177.584 0.001 0.000 1.089 13 A CA -0.538 51.504 52.037 0.009 0.000 0.736 13 A CB 1.640 20.644 19.000 0.007 0.000 1.195 13 A HN 0.003 nan 8.150 nan 0.000 0.447 14 V N 1.310 121.226 119.914 0.002 0.000 2.540 14 V HA 0.844 4.964 4.120 -0.000 0.000 0.302 14 V C 0.266 176.345 176.094 -0.025 0.000 1.035 14 V CA -0.268 62.025 62.300 -0.011 0.000 0.873 14 V CB 1.497 33.316 31.823 -0.005 0.000 0.992 14 V HN 1.339 nan 8.190 nan 0.000 0.428 15 A N 4.634 127.421 122.820 -0.055 0.000 2.393 15 A HA 0.845 5.165 4.320 -0.000 0.000 0.306 15 A C -0.542 176.940 177.584 -0.170 0.000 1.050 15 A CA -0.839 51.141 52.037 -0.096 0.000 0.724 15 A CB 1.498 20.455 19.000 -0.073 0.000 1.248 15 A HN 0.794 nan 8.150 nan 0.000 0.424 16 R N 1.061 121.412 120.500 -0.248 0.000 2.294 16 R HA 0.510 4.850 4.340 -0.000 0.000 0.319 16 R C -1.195 174.803 176.300 -0.503 0.000 0.984 16 R CA -0.426 55.452 56.100 -0.370 0.000 0.861 16 R CB 1.699 31.709 30.300 -0.482 0.000 1.104 16 R HN 0.426 nan 8.270 nan 0.000 0.451 17 V N 5.949 125.571 119.914 -0.488 0.000 2.259 17 V HA 0.282 4.402 4.120 -0.000 0.000 0.267 17 V C -0.323 175.725 176.094 -0.076 0.000 1.051 17 V CA -0.326 61.781 62.300 -0.323 0.000 0.830 17 V CB -0.113 31.534 31.823 -0.294 0.000 1.080 17 V HN 0.636 nan 8.190 nan 0.000 0.467 18 F N 4.565 124.516 119.950 0.001 0.000 2.399 18 F HA 0.671 5.198 4.527 -0.000 0.000 0.334 18 F C 0.124 175.958 175.800 0.058 0.000 1.097 18 F CA -0.879 57.181 58.000 0.102 0.000 1.076 18 F CB 1.608 40.714 39.000 0.178 0.000 1.162 18 F HN 0.214 nan 8.300 nan 0.000 0.495 19 L N 2.727 124.116 121.223 0.277 0.000 2.409 19 L HA 0.658 4.998 4.340 -0.000 0.000 0.262 19 L C -1.243 175.694 176.870 0.112 0.000 0.992 19 L CA -1.070 53.831 54.840 0.101 0.000 0.817 19 L CB 2.619 44.583 42.059 -0.158 0.000 1.350 19 L HN 0.553 nan 8.230 nan 0.000 0.411 20 R N 1.653 122.189 120.500 0.059 0.000 2.531 20 R HA 0.393 4.733 4.340 -0.000 0.000 0.293 20 R C -2.788 173.469 176.300 -0.073 0.000 1.124 20 R CA -1.601 54.515 56.100 0.027 0.000 0.945 20 R CB 1.323 31.646 30.300 0.038 0.000 1.195 20 R HN 0.170 nan 8.270 nan 0.000 0.433 21 P HA 0.233 nan 4.420 nan 0.000 0.266 21 P C 0.158 177.334 177.300 -0.207 0.000 1.186 21 P CA 0.533 63.388 63.100 -0.409 0.000 0.767 21 P CB 0.831 32.287 31.700 -0.406 0.000 0.820 22 G N 1.492 110.171 108.800 -0.203 0.000 2.373 22 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.250 22 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.250 22 G C 0.602 175.458 174.900 -0.073 0.000 1.304 22 G CA -0.288 44.748 45.100 -0.107 0.000 0.948 22 G HN 0.399 nan 8.290 nan 0.000 0.474 23 N N 0.360 119.036 118.700 -0.039 0.000 2.096 23 N HA -0.065 4.675 4.740 -0.000 0.000 0.195 23 N C 1.823 177.329 175.510 -0.007 0.000 1.017 23 N CA 2.470 55.509 53.050 -0.018 0.000 0.870 23 N CB -0.049 38.434 38.487 -0.007 0.000 1.024 23 N HN 1.770 nan 8.380 nan 0.000 0.434 24 G N 1.015 109.814 108.800 -0.002 0.000 2.284 24 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.201 24 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.201 24 G C 0.012 174.926 174.900 0.024 0.000 0.998 24 G CA 0.136 45.248 45.100 0.020 0.000 0.651 24 G HN 0.537 nan 8.290 nan 0.000 0.489 25 K N 0.507 120.923 120.400 0.026 0.000 2.591 25 K HA 0.341 4.661 4.320 -0.000 0.000 0.280 25 K C -0.361 176.260 176.600 0.034 0.000 0.964 25 K CA 0.506 56.816 56.287 0.038 0.000 1.014 25 K CB 0.853 33.374 32.500 0.035 0.000 0.877 25 K HN 0.425 nan 8.250 nan 0.000 0.502 26 V N 2.024 121.965 119.914 0.045 0.000 2.841 26 V HA 0.363 4.483 4.120 -0.000 0.000 0.310 26 V C -0.832 175.309 176.094 0.079 0.000 1.090 26 V CA -0.846 61.465 62.300 0.018 0.000 0.930 26 V CB 2.445 34.185 31.823 -0.139 0.000 1.014 26 V HN 0.998 nan 8.190 nan 0.000 0.425 27 T N 3.105 117.713 114.554 0.090 0.000 2.928 27 T HA 0.602 4.952 4.350 -0.000 0.000 0.296 27 T C -0.818 173.915 174.700 0.055 0.000 1.000 27 T CA -0.398 61.767 62.100 0.108 0.000 0.989 27 T CB 1.752 70.714 68.868 0.157 0.000 1.005 27 T HN 0.366 nan 8.240 nan 0.000 0.442 28 V N 3.770 123.656 119.914 -0.046 0.000 2.513 28 V HA 0.368 4.488 4.120 -0.000 0.000 0.299 28 V C 0.476 176.396 176.094 -0.290 0.000 1.035 28 V CA -0.976 61.217 62.300 -0.178 0.000 0.889 28 V CB 1.293 33.022 31.823 -0.157 0.000 0.988 28 V HN 1.035 nan 8.190 nan 0.000 0.440 29 N N 3.129 121.657 118.700 -0.286 0.000 2.701 29 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 29 N C 0.801 176.216 175.510 -0.159 0.000 1.046 29 N CA 1.239 54.137 53.050 -0.253 0.000 0.733 29 N CB -0.825 37.432 38.487 -0.383 0.000 0.973 29 N HN 1.562 nan 8.380 nan 0.000 0.541 30 G N -0.494 108.302 108.800 -0.006 0.000 2.351 30 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.297 30 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.297 30 G C -0.396 174.478 174.900 -0.044 0.000 1.054 30 G CA 0.635 45.755 45.100 0.033 0.000 1.123 30 G HN 0.768 nan 8.290 nan 0.000 0.512 31 Q N -0.465 119.301 119.800 -0.056 0.000 2.617 31 Q HA 0.252 4.592 4.340 -0.000 0.000 0.270 31 Q C -1.274 174.719 176.000 -0.012 0.000 0.967 31 Q CA -0.942 54.828 55.803 -0.055 0.000 0.887 31 Q CB 1.063 29.732 28.738 -0.116 0.000 1.516 31 Q HN 0.202 nan 8.270 nan 0.000 0.395 32 D N 2.962 123.372 120.400 0.017 0.000 2.570 32 D HA -0.076 4.564 4.640 -0.000 0.000 0.243 32 D C 0.838 177.179 176.300 0.069 0.000 1.171 32 D CA 0.438 54.469 54.000 0.051 0.000 0.879 32 D CB 0.379 41.199 40.800 0.033 0.000 1.143 32 D HN 0.492 nan 8.370 nan 0.000 0.511 33 F N 5.632 125.559 119.950 -0.038 0.000 2.024 33 F HA -0.297 4.230 4.527 -0.000 0.000 0.296 33 F C 1.422 177.209 175.800 -0.022 0.000 1.137 33 F CA 1.715 59.677 58.000 -0.063 0.000 1.200 33 F CB -0.721 38.270 39.000 -0.015 0.000 0.954 33 F HN 0.357 nan 8.300 nan 0.000 0.497 34 N N 0.491 118.990 118.700 -0.335 0.000 2.586 34 N HA -0.037 4.703 4.740 -0.000 0.000 0.206 34 N C 1.116 176.511 175.510 -0.192 0.000 1.377 34 N CA 0.712 53.520 53.050 -0.403 0.000 0.871 34 N CB -0.249 38.143 38.487 -0.159 0.000 1.107 34 N HN 0.657 nan 8.380 nan 0.000 0.462 35 E N -1.733 118.380 120.200 -0.146 0.000 2.555 35 E HA -0.036 4.314 4.350 -0.000 0.000 0.209 35 E C 0.559 177.154 176.600 -0.009 0.000 0.847 35 E CA -0.047 56.321 56.400 -0.053 0.000 1.438 35 E CB -0.021 29.672 29.700 -0.012 0.000 1.420 35 E HN 0.355 nan 8.360 nan 0.000 0.755 36 Y N -0.205 119.960 120.300 -0.224 0.000 2.475 36 Y HA 0.177 4.727 4.550 -0.000 0.000 0.289 36 Y C 0.671 176.504 175.900 -0.111 0.000 1.121 36 Y CA 0.986 58.936 58.100 -0.250 0.000 1.257 36 Y CB 0.246 38.431 38.460 -0.459 0.000 1.026 36 Y HN -0.006 nan 8.280 nan 0.000 0.555 37 F N 0.153 119.955 119.950 -0.247 0.000 2.698 37 F HA 0.197 4.724 4.527 -0.000 0.000 0.304 37 F C 0.852 176.491 175.800 -0.269 0.000 1.108 37 F CA -0.678 57.120 58.000 -0.338 0.000 1.263 37 F CB 0.239 39.022 39.000 -0.361 0.000 1.013 37 F HN -0.176 nan 8.300 nan 0.000 0.532 38 Q N 1.501 121.274 119.800 -0.046 0.000 2.274 38 Q HA 0.270 4.610 4.340 -0.000 0.000 0.280 38 Q C 0.891 176.865 176.000 -0.043 0.000 1.047 38 Q CA 1.524 57.291 55.803 -0.061 0.000 0.907 38 Q CB 1.098 29.807 28.738 -0.049 0.000 1.171 38 Q HN 0.673 nan 8.270 nan 0.000 0.381 39 G N 3.979 112.750 108.800 -0.049 0.000 2.604 39 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.205 39 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.205 39 G C 0.009 174.876 174.900 -0.055 0.000 1.186 39 G CA -0.086 44.988 45.100 -0.044 0.000 0.753 39 G HN 0.559 nan 8.290 nan 0.000 0.526 40 L N 2.856 124.035 121.223 -0.074 0.000 2.699 40 L HA 0.178 4.518 4.340 -0.000 0.000 0.283 40 L C 1.869 178.684 176.870 -0.092 0.000 1.166 40 L CA -0.328 54.450 54.840 -0.103 0.000 1.043 40 L CB 0.816 42.770 42.059 -0.176 0.000 1.369 40 L HN 0.179 nan 8.230 nan 0.000 0.462 41 V N 2.541 122.415 119.914 -0.066 0.000 3.440 41 V HA -0.179 3.941 4.120 -0.000 0.000 0.274 41 V C 2.058 178.124 176.094 -0.048 0.000 1.207 41 V CA 1.334 63.606 62.300 -0.047 0.000 1.183 41 V CB -1.069 30.734 31.823 -0.033 0.000 0.837 41 V HN 0.767 nan 8.190 nan 0.000 0.532 42 R N -0.156 120.297 120.500 -0.077 0.000 2.335 42 R HA 0.260 4.600 4.340 -0.000 0.000 0.210 42 R C 2.164 178.407 176.300 -0.094 0.000 0.892 42 R CA 0.784 56.837 56.100 -0.078 0.000 1.048 42 R CB 0.006 30.248 30.300 -0.096 0.000 1.067 42 R HN 0.410 nan 8.270 nan 0.000 0.524 43 A N 0.951 123.694 122.820 -0.128 0.000 1.933 43 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 43 A C 1.929 179.592 177.584 0.132 0.000 1.175 43 A CA 1.613 53.583 52.037 -0.111 0.000 0.628 43 A CB -0.736 18.184 19.000 -0.133 0.000 0.814 43 A HN 0.271 nan 8.150 nan 0.000 0.444 44 V N -2.757 117.226 119.914 0.116 0.000 3.284 44 V HA 0.020 4.140 4.120 -0.000 0.000 0.273 44 V C 1.962 178.133 176.094 0.128 0.000 1.178 44 V CA 1.585 63.996 62.300 0.185 0.000 1.177 44 V CB -1.639 30.248 31.823 0.107 0.000 0.793 44 V HN 0.524 nan 8.190 nan 0.000 0.536 45 A N 0.688 123.551 122.820 0.072 0.000 1.911 45 A HA 0.419 4.739 4.320 -0.000 0.000 0.212 45 A C 2.435 180.003 177.584 -0.027 0.000 1.189 45 A CA 1.161 53.211 52.037 0.021 0.000 0.639 45 A CB -0.907 18.090 19.000 -0.005 0.000 0.839 45 A HN 1.012 nan 8.150 nan 0.000 0.449 46 A N -0.689 122.120 122.820 -0.018 0.000 2.204 46 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 46 A C 1.703 179.201 177.584 -0.143 0.000 1.165 46 A CA 1.655 53.642 52.037 -0.082 0.000 0.671 46 A CB -0.428 18.574 19.000 0.004 0.000 0.792 46 A HN 0.386 nan 8.150 nan 0.000 0.473 47 L N -1.672 119.497 121.223 -0.090 0.000 2.463 47 L HA 0.130 4.470 4.340 -0.000 0.000 0.219 47 L C 2.005 178.815 176.870 -0.100 0.000 1.088 47 L CA 1.225 55.994 54.840 -0.118 0.000 0.849 47 L CB -0.669 41.352 42.059 -0.063 0.000 1.012 47 L HN 0.325 nan 8.230 nan 0.000 0.468 48 E N 0.920 121.076 120.200 -0.073 0.000 2.136 48 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 48 E C -0.654 175.950 176.600 0.006 0.000 1.019 48 E CA 2.018 58.418 56.400 0.000 0.000 0.819 48 E CB -1.033 28.711 29.700 0.074 0.000 0.739 48 E HN 0.311 nan 8.360 nan 0.000 0.458 49 P HA -0.169 nan 4.420 nan 0.000 0.216 49 P C 1.204 178.518 177.300 0.023 0.000 1.150 49 P CA 1.204 64.200 63.100 -0.174 0.000 0.837 49 P CB -0.077 31.262 31.700 -0.600 0.000 0.786 50 L N -1.120 120.064 121.223 -0.066 0.000 2.622 50 L HA 0.015 4.355 4.340 -0.000 0.000 0.233 50 L C 2.216 179.113 176.870 0.045 0.000 1.156 50 L CA 0.704 55.517 54.840 -0.046 0.000 0.866 50 L CB -0.487 41.504 42.059 -0.112 0.000 0.980 50 L HN -0.095 nan 8.230 nan 0.000 0.448 51 R N -0.652 119.894 120.500 0.077 0.000 2.427 51 R HA 0.231 4.571 4.340 -0.000 0.000 0.262 51 R C 1.221 177.595 176.300 0.124 0.000 0.943 51 R CA 0.327 56.485 56.100 0.097 0.000 1.081 51 R CB 0.477 30.828 30.300 0.085 0.000 1.166 51 R HN 0.141 nan 8.270 nan 0.000 0.534 52 A N 0.173 123.089 122.820 0.161 0.000 2.545 52 A HA 0.133 4.453 4.320 -0.000 0.000 0.263 52 A C 1.163 178.855 177.584 0.179 0.000 1.202 52 A CA -0.131 51.999 52.037 0.155 0.000 0.959 52 A CB 0.595 19.712 19.000 0.195 0.000 1.124 52 A HN 0.141 nan 8.150 nan 0.000 0.543 53 V N -4.928 115.121 119.914 0.226 0.000 3.451 53 V HA 0.251 4.371 4.120 -0.000 0.000 0.288 53 V C 0.367 176.679 176.094 0.363 0.000 1.502 53 V CA 0.668 63.209 62.300 0.402 0.000 1.026 53 V CB -0.011 32.040 31.823 0.380 0.000 0.840 53 V HN 0.275 nan 8.190 nan 0.000 0.437 54 D N 0.761 121.247 120.400 0.143 0.000 2.235 54 D HA -0.198 4.442 4.640 -0.000 0.000 0.173 54 D C 1.009 177.390 176.300 0.134 0.000 1.522 54 D CA 1.690 55.766 54.000 0.127 0.000 1.559 54 D CB -1.669 39.212 40.800 0.135 0.000 1.362 54 D HN 1.040 nan 8.370 nan 0.000 0.511 55 A N 1.254 124.179 122.820 0.175 0.000 2.981 55 A HA 0.457 4.777 4.320 -0.000 0.000 0.280 55 A C 1.383 179.058 177.584 0.150 0.000 1.743 55 A CA 0.031 52.200 52.037 0.220 0.000 1.430 55 A CB -0.557 18.703 19.000 0.435 0.000 1.085 55 A HN 0.381 nan 8.150 nan 0.000 0.597 56 L N 1.547 122.833 121.223 0.106 0.000 2.477 56 L HA 0.291 4.631 4.340 -0.000 0.000 0.220 56 L C 1.365 178.276 176.870 0.069 0.000 1.106 56 L CA 1.180 56.062 54.840 0.070 0.000 0.851 56 L CB 0.365 42.461 42.059 0.061 0.000 0.994 56 L HN 0.617 nan 8.230 nan 0.000 0.462 57 G N -1.293 107.554 108.800 0.079 0.000 4.765 57 G HA2 0.128 4.088 3.960 -0.000 0.000 0.276 57 G HA3 0.128 4.088 3.960 -0.000 0.000 0.276 57 G C 0.932 175.846 174.900 0.024 0.000 0.986 57 G CA -0.396 44.736 45.100 0.052 0.000 0.755 57 G HN 0.037 nan 8.290 nan 0.000 0.391 58 R N -0.551 119.987 120.500 0.065 0.000 2.240 58 R HA 0.268 4.608 4.340 -0.000 0.000 0.203 58 R C -0.332 175.650 176.300 -0.530 0.000 1.011 58 R CA 0.642 56.628 56.100 -0.190 0.000 1.007 58 R CB 0.116 30.302 30.300 -0.190 0.000 0.911 58 R HN 0.326 nan 8.270 nan 0.000 0.468 59 F N -0.809 119.062 119.950 -0.132 0.000 2.603 59 F HA 0.318 4.845 4.527 -0.000 0.000 0.317 59 F C -0.362 175.366 175.800 -0.121 0.000 1.066 59 F CA -1.562 56.330 58.000 -0.179 0.000 0.941 59 F CB 1.178 40.005 39.000 -0.289 0.000 1.291 59 F HN -0.301 nan 8.300 nan 0.000 0.472 60 D N 1.809 122.259 120.400 0.084 0.000 2.460 60 D HA 0.421 5.061 4.640 -0.000 0.000 0.232 60 D C -0.598 175.749 176.300 0.077 0.000 1.079 60 D CA -0.084 53.949 54.000 0.054 0.000 0.864 60 D CB 1.672 42.491 40.800 0.032 0.000 1.048 60 D HN 0.620 nan 8.370 nan 0.000 0.523 61 A N 3.207 126.052 122.820 0.041 0.000 2.437 61 A HA 0.055 4.375 4.320 -0.000 0.000 0.303 61 A C -0.441 177.203 177.584 0.100 0.000 1.324 61 A CA -0.408 51.646 52.037 0.028 0.000 0.983 61 A CB -0.237 18.708 19.000 -0.091 0.000 1.142 61 A HN 0.487 nan 8.150 nan 0.000 0.541 62 Y N 5.008 125.342 120.300 0.057 0.000 2.627 62 Y HA 0.475 5.025 4.550 -0.000 0.000 0.347 62 Y C -0.315 175.606 175.900 0.034 0.000 1.099 62 Y CA -1.200 56.946 58.100 0.076 0.000 1.408 62 Y CB -0.409 38.154 38.460 0.172 0.000 1.247 62 Y HN 0.530 nan 8.280 nan 0.000 0.506 63 I N 4.083 124.488 120.570 -0.275 0.000 2.577 63 I HA 0.420 4.590 4.170 -0.000 0.000 0.305 63 I C -0.123 175.708 176.117 -0.477 0.000 0.986 63 I CA -0.728 60.338 61.300 -0.390 0.000 1.189 63 I CB 1.965 39.828 38.000 -0.227 0.000 1.355 63 I HN 0.341 nan 8.210 nan 0.000 0.476 64 T N 3.974 118.267 114.554 -0.436 0.000 3.355 64 T HA 0.259 4.609 4.350 -0.000 0.000 0.324 64 T C -1.076 173.503 174.700 -0.202 0.000 0.932 64 T CA -0.279 61.622 62.100 -0.332 0.000 1.032 64 T CB 1.562 70.197 68.868 -0.388 0.000 1.027 64 T HN 0.319 nan 8.240 nan 0.000 0.456 65 V N 4.897 124.754 119.914 -0.094 0.000 2.547 65 V HA 0.823 4.943 4.120 -0.000 0.000 0.299 65 V C -1.076 175.027 176.094 0.016 0.000 1.040 65 V CA -0.616 61.676 62.300 -0.013 0.000 0.913 65 V CB 1.489 33.365 31.823 0.088 0.000 0.992 65 V HN 0.830 nan 8.190 nan 0.000 0.449 66 R N 4.264 124.774 120.500 0.016 0.000 2.510 66 R HA 0.696 5.036 4.340 -0.000 0.000 0.287 66 R C -0.417 175.902 176.300 0.032 0.000 1.084 66 R CA -0.162 55.955 56.100 0.027 0.000 0.934 66 R CB 1.914 32.214 30.300 0.000 0.000 1.201 66 R HN 1.424 nan 8.270 nan 0.000 0.431 67 G N 1.158 109.986 108.800 0.047 0.000 2.885 67 G HA2 0.358 4.318 3.960 -0.000 0.000 0.685 67 G HA3 0.358 4.318 3.960 -0.000 0.000 0.685 67 G C 0.112 175.034 174.900 0.037 0.000 1.216 67 G CA -0.167 44.954 45.100 0.035 0.000 0.790 67 G HN 1.091 nan 8.290 nan 0.000 0.631 68 G N -0.057 108.760 108.800 0.028 0.000 2.475 68 G HA2 0.560 4.520 3.960 -0.000 0.000 0.223 68 G HA3 0.560 4.520 3.960 -0.000 0.000 0.223 68 G C 0.798 175.710 174.900 0.020 0.000 1.201 68 G CA 0.889 46.000 45.100 0.018 0.000 0.962 68 G HN 2.701 nan 8.290 nan 0.000 0.586 69 G N -0.971 107.832 108.800 0.005 0.000 2.495 69 G HA2 0.625 4.584 3.960 -0.000 0.000 0.318 69 G HA3 0.625 4.584 3.960 -0.000 0.000 0.318 69 G C 0.594 175.477 174.900 -0.030 0.000 1.257 69 G CA 0.523 45.618 45.100 -0.009 0.000 0.962 69 G HN 0.777 nan 8.290 nan 0.000 0.483 70 K N 0.570 120.945 120.400 -0.042 0.000 2.163 70 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 70 K C 2.566 178.995 176.600 -0.284 0.000 1.048 70 K CA 2.070 58.290 56.287 -0.112 0.000 0.928 70 K CB 0.005 32.403 32.500 -0.170 0.000 0.716 70 K HN 0.404 nan 8.250 nan 0.000 0.459 71 S N -0.552 115.011 115.700 -0.229 0.000 2.414 71 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 71 S C 1.934 176.432 174.600 -0.171 0.000 1.022 71 S CA 0.997 59.048 58.200 -0.248 0.000 0.958 71 S CB -0.096 63.001 63.200 -0.172 0.000 0.797 71 S HN 0.489 nan 8.310 nan 0.000 0.493 72 G N 0.629 109.366 108.800 -0.105 0.000 2.394 72 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 72 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 72 G C 1.388 176.257 174.900 -0.052 0.000 1.165 72 G CA 0.452 45.513 45.100 -0.064 0.000 0.784 72 G HN 0.562 nan 8.290 nan 0.000 0.535 73 Q N -0.084 119.699 119.800 -0.028 0.000 2.135 73 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 73 Q C 2.551 178.561 176.000 0.016 0.000 0.981 73 Q CA 1.092 56.918 55.803 0.037 0.000 0.856 73 Q CB -0.272 28.561 28.738 0.158 0.000 0.902 73 Q HN 0.533 nan 8.270 nan 0.000 0.425 74 I N 0.967 121.473 120.570 -0.106 0.000 2.264 74 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 74 I C 1.802 177.866 176.117 -0.088 0.000 1.111 74 I CA 1.030 62.242 61.300 -0.146 0.000 1.382 74 I CB -0.329 37.447 38.000 -0.374 0.000 1.060 74 I HN 0.195 nan 8.210 nan 0.000 0.418 75 D N 1.008 121.355 120.400 -0.088 0.000 2.117 75 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 75 D C 2.282 178.543 176.300 -0.066 0.000 0.982 75 D CA 1.558 55.515 54.000 -0.071 0.000 0.828 75 D CB 0.066 40.834 40.800 -0.054 0.000 0.967 75 D HN 0.347 nan 8.370 nan 0.000 0.464 76 A N 1.182 123.972 122.820 -0.050 0.000 1.877 76 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 76 A C 2.363 179.900 177.584 -0.079 0.000 1.186 76 A CA 0.927 52.933 52.037 -0.053 0.000 0.620 76 A CB -0.779 18.201 19.000 -0.034 0.000 0.822 76 A HN 0.195 nan 8.150 nan 0.000 0.443 77 I N -0.533 120.000 120.570 -0.062 0.000 2.264 77 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 77 I C 2.547 178.579 176.117 -0.142 0.000 1.111 77 I CA 1.850 63.099 61.300 -0.086 0.000 1.382 77 I CB -0.280 37.715 38.000 -0.008 0.000 1.060 77 I HN 0.393 nan 8.210 nan 0.000 0.418 78 K N 0.876 121.185 120.400 -0.151 0.000 2.025 78 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 78 K C 2.128 178.573 176.600 -0.259 0.000 1.049 78 K CA 1.167 57.306 56.287 -0.247 0.000 0.933 78 K CB 0.012 32.357 32.500 -0.257 0.000 0.714 78 K HN 0.165 nan 8.250 nan 0.000 0.438 79 L N 0.722 121.846 121.223 -0.166 0.000 2.376 79 L HA -0.000 4.340 4.340 -0.000 0.000 0.219 79 L C 1.930 178.728 176.870 -0.120 0.000 1.133 79 L CA 1.549 56.323 54.840 -0.110 0.000 0.816 79 L CB -0.889 41.137 42.059 -0.055 0.000 0.933 79 L HN 0.364 nan 8.230 nan 0.000 0.449 80 G N -0.700 108.007 108.800 -0.156 0.000 2.459 80 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.213 80 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.213 80 G C 1.541 176.313 174.900 -0.212 0.000 1.155 80 G CA -0.016 44.967 45.100 -0.195 0.000 0.811 80 G HN 0.164 nan 8.290 nan 0.000 0.534 81 I N 2.221 122.663 120.570 -0.212 0.000 2.076 81 I HA -0.160 4.010 4.170 -0.000 0.000 0.237 81 I C 3.207 179.213 176.117 -0.184 0.000 1.059 81 I CA 1.535 62.701 61.300 -0.223 0.000 1.317 81 I CB -1.340 36.510 38.000 -0.251 0.000 1.037 81 I HN 0.246 nan 8.210 nan 0.000 0.398 82 A N 0.279 123.004 122.820 -0.158 0.000 2.234 82 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 82 A C 2.369 179.934 177.584 -0.031 0.000 1.167 82 A CA 1.469 53.470 52.037 -0.061 0.000 0.698 82 A CB -0.829 18.183 19.000 0.020 0.000 0.779 82 A HN 0.473 nan 8.150 nan 0.000 0.475 83 R N -1.045 119.410 120.500 -0.075 0.000 2.240 83 R HA 0.221 4.560 4.340 -0.000 0.000 0.203 83 R C 1.773 178.043 176.300 -0.050 0.000 1.011 83 R CA 1.166 57.230 56.100 -0.061 0.000 1.007 83 R CB -0.195 30.040 30.300 -0.108 0.000 0.911 83 R HN 0.362 nan 8.270 nan 0.000 0.468 84 A N 0.764 123.545 122.820 -0.065 0.000 1.920 84 A HA 0.068 4.388 4.320 -0.000 0.000 0.209 84 A C 1.747 179.374 177.584 0.072 0.000 1.229 84 A CA 0.349 52.390 52.037 0.006 0.000 0.671 84 A CB -0.190 18.797 19.000 -0.023 0.000 0.886 84 A HN 0.341 nan 8.150 nan 0.000 0.461 85 L N -1.367 119.846 121.223 -0.016 0.000 2.622 85 L HA 0.158 4.498 4.340 -0.000 0.000 0.233 85 L C 1.597 178.469 176.870 0.002 0.000 1.156 85 L CA 1.047 55.861 54.840 -0.044 0.000 0.866 85 L CB -0.804 41.127 42.059 -0.214 0.000 0.980 85 L HN 0.071 nan 8.230 nan 0.000 0.448 86 V N -0.744 119.200 119.914 0.051 0.000 3.174 86 V HA -0.067 4.053 4.120 -0.000 0.000 0.254 86 V C 2.322 178.461 176.094 0.075 0.000 1.120 86 V CA 1.433 63.780 62.300 0.078 0.000 1.114 86 V CB 0.362 32.226 31.823 0.069 0.000 0.756 86 V HN 0.806 nan 8.190 nan 0.000 0.467 87 Q N -0.597 119.257 119.800 0.090 0.000 2.084 87 Q HA -0.093 4.247 4.340 -0.000 0.000 0.194 87 Q C 0.739 176.768 176.000 0.048 0.000 0.969 87 Q CA 1.007 56.861 55.803 0.085 0.000 0.829 87 Q CB -0.169 28.661 28.738 0.153 0.000 0.904 87 Q HN 0.633 nan 8.270 nan 0.000 0.464 88 Y N 2.024 122.311 120.300 -0.022 0.000 3.040 88 Y HA 0.215 4.765 4.550 -0.000 0.000 0.392 88 Y C -0.629 175.267 175.900 -0.006 0.000 1.105 88 Y CA 0.258 58.329 58.100 -0.048 0.000 1.950 88 Y CB -0.111 38.273 38.460 -0.126 0.000 2.014 88 Y HN 0.252 nan 8.280 nan 0.000 0.433 89 N N 0.259 118.990 118.700 0.053 0.000 3.997 89 N HA -0.072 4.668 4.740 -0.000 0.000 0.114 89 N C -2.887 172.726 175.510 0.172 0.000 0.835 89 N CA 0.012 53.112 53.050 0.084 0.000 3.059 89 N CB -0.043 38.376 38.487 -0.114 0.000 1.323 89 N HN 0.093 nan 8.380 nan 0.000 0.806 90 P HA 0.054 nan 4.420 nan 0.000 0.279 90 P C -0.090 177.302 177.300 0.153 0.000 1.451 90 P CA 0.699 63.872 63.100 0.121 0.000 0.783 90 P CB 0.059 31.797 31.700 0.063 0.000 1.490 91 D N -1.582 118.974 120.400 0.259 0.000 2.417 91 D HA 0.012 4.652 4.640 -0.000 0.000 0.207 91 D C 1.017 177.407 176.300 0.150 0.000 1.075 91 D CA 0.341 54.455 54.000 0.190 0.000 0.851 91 D CB -0.009 40.908 40.800 0.195 0.000 0.976 91 D HN 0.244 nan 8.370 nan 0.000 0.505 92 Y N 0.878 121.210 120.300 0.054 0.000 2.500 92 Y HA 0.113 4.663 4.550 -0.000 0.000 0.270 92 Y C 2.209 178.137 175.900 0.046 0.000 1.134 92 Y CA -0.188 57.946 58.100 0.055 0.000 1.293 92 Y CB -0.013 38.490 38.460 0.070 0.000 1.063 92 Y HN -0.194 nan 8.280 nan 0.000 0.534 93 R N 1.533 122.144 120.500 0.186 0.000 2.226 93 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 93 R C 1.946 178.287 176.300 0.067 0.000 1.161 93 R CA 1.262 57.429 56.100 0.112 0.000 0.997 93 R CB -0.617 29.733 30.300 0.084 0.000 0.870 93 R HN 0.249 nan 8.270 nan 0.000 0.465 94 A N 0.146 122.992 122.820 0.043 0.000 2.168 94 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 94 A C 1.484 179.064 177.584 -0.006 0.000 1.152 94 A CA 1.502 53.541 52.037 0.004 0.000 0.716 94 A CB -0.208 18.778 19.000 -0.024 0.000 0.794 94 A HN 0.467 nan 8.150 nan 0.000 0.465 95 K N -1.598 118.812 120.400 0.016 0.000 2.380 95 K HA 0.329 4.649 4.320 -0.000 0.000 0.198 95 K C 1.153 177.749 176.600 -0.007 0.000 1.070 95 K CA 0.152 56.434 56.287 -0.008 0.000 1.040 95 K CB -0.564 31.945 32.500 0.015 0.000 0.903 95 K HN 0.138 nan 8.250 nan 0.000 0.549 96 L N 2.015 123.271 121.223 0.055 0.000 1.961 96 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 96 L C 2.309 179.193 176.870 0.023 0.000 1.072 96 L CA 1.981 56.870 54.840 0.083 0.000 0.749 96 L CB -0.625 41.494 42.059 0.100 0.000 0.889 96 L HN 0.333 nan 8.230 nan 0.000 0.432 97 K N -0.828 119.579 120.400 0.012 0.000 2.002 97 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 97 K C -0.231 176.342 176.600 -0.046 0.000 1.048 97 K CA 1.662 57.945 56.287 -0.007 0.000 0.930 97 K CB -1.195 31.305 32.500 -0.001 0.000 0.714 97 K HN 0.270 nan 8.250 nan 0.000 0.438 98 P HA -0.195 nan 4.420 nan 0.000 0.208 98 P C 0.789 177.997 177.300 -0.153 0.000 1.189 98 P CA 0.787 63.836 63.100 -0.085 0.000 0.931 98 P CB 0.017 31.674 31.700 -0.072 0.000 0.783 99 L N 0.658 121.741 121.223 -0.233 0.000 2.974 99 L HA 0.160 4.500 4.340 -0.000 0.000 0.250 99 L C 0.475 176.953 176.870 -0.653 0.000 1.376 99 L CA 0.227 54.791 54.840 -0.460 0.000 1.170 99 L CB -2.088 39.632 42.059 -0.565 0.000 1.577 99 L HN 0.086 nan 8.230 nan 0.000 0.429 100 G N 1.147 109.766 108.800 -0.301 0.000 2.465 100 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.310 100 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.310 100 G C 0.430 175.317 174.900 -0.021 0.000 0.299 100 G CA 0.336 45.350 45.100 -0.143 0.000 1.113 100 G HN 0.680 nan 8.290 nan 0.000 0.469 101 F N 1.265 121.213 119.950 -0.002 0.000 2.815 101 F HA 0.398 4.925 4.527 -0.000 0.000 0.335 101 F C 0.546 176.339 175.800 -0.012 0.000 1.179 101 F CA -0.660 57.335 58.000 -0.008 0.000 1.204 101 F CB 0.754 39.751 39.000 -0.006 0.000 1.050 101 F HN 0.292 nan 8.300 nan 0.000 0.510 102 L N 0.857 122.179 121.223 0.165 0.000 2.562 102 L HA 0.606 4.946 4.340 -0.000 0.000 0.266 102 L C -1.435 175.469 176.870 0.056 0.000 0.949 102 L CA 0.174 55.066 54.840 0.087 0.000 0.879 102 L CB 2.110 44.212 42.059 0.072 0.000 1.278 102 L HN 0.011 nan 8.230 nan 0.000 0.404 103 T N 3.185 117.762 114.554 0.039 0.000 3.410 103 T HA 0.042 4.392 4.350 -0.000 0.000 0.441 103 T C 0.313 175.024 174.700 0.018 0.000 1.360 103 T CA -0.864 61.251 62.100 0.026 0.000 1.044 103 T CB 0.848 69.732 68.868 0.027 0.000 1.479 103 T HN 0.627 nan 8.240 nan 0.000 0.434 104 R N 1.071 121.577 120.500 0.010 0.000 2.372 104 R HA -0.110 4.230 4.340 -0.000 0.000 0.254 104 R C -0.047 176.255 176.300 0.004 0.000 1.202 104 R CA 0.998 57.100 56.100 0.004 0.000 1.042 104 R CB -0.845 29.457 30.300 0.004 0.000 0.863 104 R HN 0.768 nan 8.270 nan 0.000 0.488 105 D N -1.080 119.329 120.400 0.014 0.000 5.608 105 D HA -0.203 4.437 4.640 -0.000 0.000 0.192 105 D C 0.529 176.831 176.300 0.005 0.000 0.974 105 D CA 1.098 55.103 54.000 0.009 0.000 1.048 105 D CB -0.040 40.764 40.800 0.006 0.000 1.155 105 D HN 0.306 nan 8.370 nan 0.000 0.650 106 A N 4.114 126.937 122.820 0.005 0.000 2.251 106 A HA -0.005 4.315 4.320 -0.000 0.000 0.209 106 A C 0.920 178.504 177.584 0.001 0.000 1.187 106 A CA 0.143 52.182 52.037 0.003 0.000 0.823 106 A CB 0.228 19.230 19.000 0.004 0.000 0.846 106 A HN 0.465 nan 8.150 nan 0.000 0.486 107 R N 0.420 120.920 120.500 0.001 0.000 2.446 107 R HA 0.317 4.657 4.340 -0.000 0.000 0.325 107 R C -0.517 175.781 176.300 -0.002 0.000 0.997 107 R CA 0.365 56.465 56.100 -0.000 0.000 1.010 107 R CB 0.113 30.413 30.300 -0.000 0.000 0.946 107 R HN 0.283 nan 8.270 nan 0.000 0.422 108 V N -0.707 119.206 119.914 -0.002 0.000 2.971 108 V HA 0.332 4.452 4.120 -0.000 0.000 0.309 108 V C 0.148 176.241 176.094 -0.002 0.000 1.130 108 V CA -1.360 60.938 62.300 -0.003 0.000 0.964 108 V CB 1.874 33.695 31.823 -0.003 0.000 1.029 108 V HN 0.360 nan 8.190 nan 0.000 0.427 109 V N 3.727 123.639 119.914 -0.003 0.000 2.583 109 V HA 0.054 4.174 4.120 -0.000 0.000 0.302 109 V C 0.832 176.924 176.094 -0.002 0.000 1.033 109 V CA 1.004 63.303 62.300 -0.002 0.000 1.194 109 V CB 0.056 31.878 31.823 -0.002 0.000 0.879 109 V HN 1.191 nan 8.190 nan 0.000 0.482 110 E N 6.959 127.159 120.200 -0.001 0.000 2.248 110 E HA 0.430 4.780 4.350 -0.000 0.000 0.272 110 E C 0.281 176.878 176.600 -0.005 0.000 1.008 110 E CA -1.033 55.365 56.400 -0.003 0.000 0.856 110 E CB 1.080 30.779 29.700 -0.001 0.000 1.120 110 E HN 0.582 nan 8.360 nan 0.000 0.397 111 R N 1.932 122.425 120.500 -0.012 0.000 2.619 111 R HA -0.083 4.257 4.340 -0.000 0.000 0.268 111 R C -0.279 176.012 176.300 -0.014 0.000 0.990 111 R CA 0.267 56.355 56.100 -0.020 0.000 1.092 111 R CB 0.552 30.831 30.300 -0.036 0.000 0.935 111 R HN 0.626 nan 8.270 nan 0.000 0.415 112 K N 3.833 124.224 120.400 -0.014 0.000 2.276 112 K HA 0.095 4.415 4.320 -0.000 0.000 0.285 112 K C -0.704 175.889 176.600 -0.012 0.000 1.062 112 K CA -0.471 55.816 56.287 0.001 0.000 0.918 112 K CB 0.744 33.251 32.500 0.011 0.000 1.055 112 K HN 0.347 nan 8.250 nan 0.000 0.477 113 K N 2.794 123.204 120.400 0.017 0.000 2.120 113 K HA 0.131 4.451 4.320 -0.000 0.000 0.245 113 K C -0.509 176.182 176.600 0.151 0.000 1.024 113 K CA -0.194 56.123 56.287 0.050 0.000 0.906 113 K CB 0.258 32.834 32.500 0.126 0.000 1.051 113 K HN 0.451 nan 8.250 nan 0.000 0.491 114 Y N -1.470 118.809 120.300 -0.036 0.000 2.319 114 Y HA 0.387 4.937 4.550 -0.000 0.000 0.328 114 Y C 1.153 177.010 175.900 -0.072 0.000 1.133 114 Y CA -0.894 57.177 58.100 -0.049 0.000 1.265 114 Y CB 0.497 38.934 38.460 -0.039 0.000 1.218 114 Y HN 0.715 nan 8.280 nan 0.000 0.508 115 G N 2.776 111.586 108.800 0.017 0.000 2.176 115 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.252 115 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.252 115 G C -0.317 174.499 174.900 -0.139 0.000 1.024 115 G CA -0.227 44.800 45.100 -0.122 0.000 0.755 115 G HN 0.565 nan 8.290 nan 0.000 0.507 116 K N 0.073 120.410 120.400 -0.105 0.000 3.050 116 K HA 0.227 4.547 4.320 -0.000 0.000 0.185 116 K C 1.060 177.650 176.600 -0.016 0.000 1.147 116 K CA -0.600 55.648 56.287 -0.064 0.000 0.916 116 K CB 0.100 32.610 32.500 0.017 0.000 1.119 116 K HN 0.314 nan 8.250 nan 0.000 0.605 117 H N 1.535 120.622 119.070 0.028 0.000 2.298 117 H HA -0.253 4.303 4.556 -0.000 0.000 0.259 117 H C 0.090 175.431 175.328 0.021 0.000 1.172 117 H CA 1.893 57.955 56.048 0.023 0.000 1.195 117 H CB 0.123 29.896 29.762 0.018 0.000 1.480 117 H HN 0.289 nan 8.280 nan 0.000 0.527 118 K N -0.652 119.838 120.400 0.151 0.000 3.271 118 K HA 0.464 4.784 4.320 -0.000 0.000 0.192 118 K C 0.540 177.173 176.600 0.055 0.000 1.108 118 K CA 0.459 56.797 56.287 0.084 0.000 0.902 118 K CB 1.271 33.814 32.500 0.070 0.000 0.889 118 K HN 0.366 nan 8.250 nan 0.000 0.520 119 A N 0.606 123.454 122.820 0.047 0.000 4.159 119 A HA -0.319 4.001 4.320 -0.000 0.000 0.263 119 A C 1.414 179.019 177.584 0.035 0.000 0.889 119 A CA 2.136 54.193 52.037 0.034 0.000 1.227 119 A CB -0.932 18.081 19.000 0.022 0.000 1.051 119 A HN 0.568 nan 8.150 nan 0.000 0.820 120 R N -3.118 117.407 120.500 0.041 0.000 2.773 120 R HA 0.121 4.461 4.340 -0.000 0.000 0.196 120 R C 0.678 177.006 176.300 0.047 0.000 0.938 120 R CA -0.160 55.962 56.100 0.037 0.000 1.265 120 R CB 0.154 30.471 30.300 0.029 0.000 1.668 120 R HN 0.260 nan 8.270 nan 0.000 0.583 121 R N 3.018 123.559 120.500 0.067 0.000 2.435 121 R HA 0.215 4.555 4.340 -0.000 0.000 0.325 121 R C -0.926 175.452 176.300 0.129 0.000 1.149 121 R CA 0.150 56.307 56.100 0.094 0.000 0.995 121 R CB -0.188 30.175 30.300 0.105 0.000 1.008 121 R HN 0.168 nan 8.270 nan 0.000 0.470 122 A N 7.775 130.648 122.820 0.088 0.000 2.388 122 A HA 0.403 4.723 4.320 -0.000 0.000 0.257 122 A C -1.825 175.844 177.584 0.142 0.000 1.095 122 A CA -1.258 50.816 52.037 0.061 0.000 0.791 122 A CB 0.013 19.020 19.000 0.013 0.000 1.029 122 A HN 0.603 nan 8.150 nan 0.000 0.489 123 P HA -0.089 nan 4.420 nan 0.000 0.270 123 P C 0.573 177.981 177.300 0.179 0.000 1.216 123 P CA -0.023 63.226 63.100 0.249 0.000 0.788 123 P CB 0.502 32.269 31.700 0.111 0.000 0.883 124 Q N 0.485 120.393 119.800 0.179 0.000 2.103 124 Q HA -0.213 4.127 4.340 -0.000 0.000 0.213 124 Q C 0.439 176.579 176.000 0.233 0.000 1.008 124 Q CA 1.605 57.498 55.803 0.150 0.000 0.879 124 Q CB -0.556 28.244 28.738 0.104 0.000 0.946 124 Q HN 0.674 nan 8.270 nan 0.000 0.413 125 Y N -2.427 117.892 120.300 0.033 0.000 2.538 125 Y HA -0.284 4.266 4.550 -0.000 0.000 0.021 125 Y C 0.108 176.016 175.900 0.013 0.000 1.737 125 Y CA 0.106 58.217 58.100 0.018 0.000 1.398 125 Y CB -0.809 37.660 38.460 0.014 0.000 2.045 125 Y HN 0.165 nan 8.280 nan 0.000 0.258 126 S N 3.050 118.880 115.700 0.215 0.000 3.171 126 S HA 0.109 4.579 4.470 -0.000 0.000 0.258 126 S C 0.910 175.382 174.600 -0.213 0.000 1.083 126 S CA 0.306 58.473 58.200 -0.055 0.000 0.801 126 S CB 0.707 63.930 63.200 0.040 0.000 0.831 126 S HN 0.689 nan 8.310 nan 0.000 0.462 127 K N 0.356 120.719 120.400 -0.061 0.000 6.211 127 K HA -0.241 4.079 4.320 -0.000 0.000 0.464 127 K C 0.357 176.952 176.600 -0.008 0.000 0.365 127 K CA 1.684 57.948 56.287 -0.038 0.000 1.948 127 K CB -0.938 31.403 32.500 -0.266 0.000 0.668 127 K HN 0.409 nan 8.250 nan 0.000 0.711 128 R N 0.000 120.474 120.500 -0.044 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 128 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535