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 2or9_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LAVSLGQRAT IScRASNYGF SFMNWFQQKP GQPPKLLIYA DATA SEQUENCE ISNRGSGVPA RFSGSGSGTD FSLNIHPVEE DDPAMYFcQQ TKEVPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 I N 1.506 122.087 120.570 0.018 0.000 2.437 2 I HA 0.348 4.518 4.170 0.000 0.000 0.279 2 I C -0.417 175.726 176.117 0.043 0.000 1.028 2 I CA -0.906 60.413 61.300 0.031 0.000 1.142 2 I CB 1.453 39.474 38.000 0.035 0.000 1.266 2 I HN 0.006 nan 8.210 nan 0.000 0.461 3 V N 6.816 126.757 119.914 0.045 0.000 2.607 3 V HA 0.385 4.505 4.120 0.000 0.000 0.289 3 V C 0.299 176.431 176.094 0.064 0.000 1.053 3 V CA -0.409 61.925 62.300 0.056 0.000 0.996 3 V CB 1.827 33.682 31.823 0.052 0.000 0.995 3 V HN 0.467 nan 8.190 nan 0.000 0.476 4 L N 3.478 124.744 121.223 0.072 0.000 2.325 4 L HA 0.570 4.910 4.340 0.000 0.000 0.278 4 L C -0.023 176.897 176.870 0.085 0.000 1.023 4 L CA -0.336 54.550 54.840 0.075 0.000 0.811 4 L CB 1.896 43.987 42.059 0.054 0.000 1.249 4 L HN 0.556 nan 8.230 nan 0.000 0.431 5 T N 2.004 116.611 114.554 0.087 0.000 2.772 5 T HA 0.296 4.646 4.350 0.000 0.000 0.288 5 T C -0.389 174.374 174.700 0.105 0.000 0.994 5 T CA -0.437 61.716 62.100 0.088 0.000 0.951 5 T CB 1.386 70.298 68.868 0.075 0.000 0.933 5 T HN 0.470 nan 8.240 nan 0.000 0.447 6 Q N 2.321 122.188 119.800 0.113 0.000 2.257 6 Q HA 0.597 4.937 4.340 0.000 0.000 0.255 6 Q C -0.562 175.511 176.000 0.122 0.000 0.920 6 Q CA -0.558 55.330 55.803 0.141 0.000 0.927 6 Q CB 0.976 29.805 28.738 0.153 0.000 1.229 6 Q HN 0.821 nan 8.270 nan 0.000 0.433 7 S N 3.070 118.851 115.700 0.134 0.000 2.540 7 S HA 0.689 5.159 4.470 0.000 0.000 0.275 7 S C -2.758 171.900 174.600 0.097 0.000 1.123 7 S CA -1.313 56.946 58.200 0.098 0.000 0.907 7 S CB 2.064 65.311 63.200 0.078 0.000 1.081 7 S HN 0.410 nan 8.310 nan 0.000 0.476 8 P HA 0.376 nan 4.420 nan 0.000 0.279 8 P C 0.734 178.070 177.300 0.060 0.000 1.282 8 P CA -0.382 62.751 63.100 0.055 0.000 0.788 8 P CB 0.689 32.413 31.700 0.040 0.000 1.139 9 A N 0.338 123.186 122.820 0.046 0.000 1.898 9 A HA 0.058 4.378 4.320 0.000 0.000 0.214 9 A C 1.334 178.941 177.584 0.038 0.000 1.183 9 A CA 1.754 53.815 52.037 0.040 0.000 0.622 9 A CB -0.977 18.040 19.000 0.028 0.000 0.824 9 A HN 0.750 nan 8.150 nan 0.000 0.444 10 S N -2.362 113.360 115.700 0.036 0.000 2.704 10 S HA 0.777 5.247 4.470 0.000 0.000 0.296 10 S C -1.183 173.444 174.600 0.045 0.000 1.138 10 S CA -0.648 57.578 58.200 0.044 0.000 0.875 10 S CB 1.627 64.846 63.200 0.033 0.000 1.151 10 S HN 0.911 nan 8.310 nan 0.000 0.500 11 L N 0.185 121.441 121.223 0.056 0.000 2.592 11 L HA 0.778 5.118 4.340 0.000 0.000 0.258 11 L C -1.370 175.540 176.870 0.067 0.000 0.926 11 L CA -0.184 54.684 54.840 0.047 0.000 0.885 11 L CB 1.651 43.724 42.059 0.024 0.000 1.380 11 L HN 1.249 nan 8.230 nan 0.000 0.415 12 A N 4.240 127.101 122.820 0.068 0.000 2.304 12 A HA 0.872 5.192 4.320 0.000 0.000 0.314 12 A C -1.482 176.139 177.584 0.061 0.000 1.187 12 A CA -0.485 51.610 52.037 0.097 0.000 0.810 12 A CB 1.379 20.461 19.000 0.137 0.000 1.183 12 A HN 0.568 nan 8.150 nan 0.000 0.487 13 V N 1.823 121.763 119.914 0.044 0.000 2.789 13 V HA 0.448 4.568 4.120 0.000 0.000 0.311 13 V C 0.431 176.519 176.094 -0.009 0.000 1.073 13 V CA -0.624 61.680 62.300 0.006 0.000 0.921 13 V CB 2.227 34.035 31.823 -0.024 0.000 1.009 13 V HN 0.935 nan 8.190 nan 0.000 0.426 14 S N 2.759 118.445 115.700 -0.024 0.000 2.614 14 S HA 0.464 4.934 4.470 0.000 0.000 0.265 14 S C -0.216 174.345 174.600 -0.065 0.000 1.303 14 S CA -0.393 57.780 58.200 -0.045 0.000 1.000 14 S CB 0.748 63.922 63.200 -0.042 0.000 0.935 14 S HN 0.501 nan 8.310 nan 0.000 0.551 15 L N 2.260 123.440 121.223 -0.073 0.000 2.462 15 L HA 0.412 4.752 4.340 0.000 0.000 0.272 15 L C 1.336 178.146 176.870 -0.100 0.000 1.166 15 L CA 1.637 56.428 54.840 -0.083 0.000 0.880 15 L CB -0.334 41.681 42.059 -0.074 0.000 1.142 15 L HN 0.972 nan 8.230 nan 0.000 0.473 16 G N 2.048 110.765 108.800 -0.138 0.000 2.234 16 G HA2 -0.200 3.760 3.960 0.000 0.000 0.235 16 G HA3 -0.200 3.760 3.960 0.000 0.000 0.235 16 G C 0.540 175.292 174.900 -0.248 0.000 0.997 16 G CA -0.040 44.949 45.100 -0.184 0.000 0.623 16 G HN 0.548 nan 8.290 nan 0.000 0.514 17 Q N -0.024 119.671 119.800 -0.175 0.000 2.308 17 Q HA 0.459 4.799 4.340 0.000 0.000 0.207 17 Q C 0.539 176.438 176.000 -0.168 0.000 1.035 17 Q CA -0.368 55.353 55.803 -0.136 0.000 1.008 17 Q CB 0.839 29.537 28.738 -0.066 0.000 1.168 17 Q HN 0.504 nan 8.270 nan 0.000 0.565 18 R N -0.503 119.981 120.500 -0.027 0.000 2.474 18 R HA 0.591 4.931 4.340 0.000 0.000 0.295 18 R C -1.489 174.785 176.300 -0.044 0.000 0.980 18 R CA -0.213 55.901 56.100 0.024 0.000 0.934 18 R CB 1.136 31.552 30.300 0.193 0.000 1.101 18 R HN 0.605 nan 8.270 nan 0.000 0.469 19 A N 2.629 125.392 122.820 -0.095 0.000 2.330 19 A HA 0.478 4.798 4.320 0.000 0.000 0.313 19 A C -1.082 176.418 177.584 -0.139 0.000 1.124 19 A CA -0.571 51.394 52.037 -0.120 0.000 0.774 19 A CB 1.787 20.684 19.000 -0.171 0.000 1.198 19 A HN 0.690 nan 8.150 nan 0.000 0.465 20 T N 3.627 118.118 114.554 -0.104 0.000 2.934 20 T HA 0.454 4.804 4.350 0.000 0.000 0.328 20 T C -0.355 174.298 174.700 -0.078 0.000 1.068 20 T CA 0.100 62.139 62.100 -0.102 0.000 1.018 20 T CB -0.028 68.805 68.868 -0.059 0.000 1.009 20 T HN 0.483 nan 8.240 nan 0.000 0.471 21 I N 2.166 122.661 120.570 -0.125 0.000 2.385 21 I HA 0.428 4.598 4.170 0.000 0.000 0.294 21 I C 0.571 176.749 176.117 0.103 0.000 0.988 21 I CA -0.333 60.952 61.300 -0.026 0.000 1.265 21 I CB 1.568 39.524 38.000 -0.074 0.000 1.388 21 I HN 0.465 nan 8.210 nan 0.000 0.480 22 S N 3.918 119.746 115.700 0.215 0.000 2.664 22 S HA 0.588 5.058 4.470 0.000 0.000 0.304 22 S C -1.114 173.724 174.600 0.396 0.000 1.099 22 S CA -0.562 57.813 58.200 0.291 0.000 1.003 22 S CB 1.970 65.269 63.200 0.165 0.000 1.092 22 S HN 0.740 nan 8.310 nan 0.000 0.525 23 c N 2.589 121.416 118.600 0.378 0.000 2.607 23 c HA 0.655 5.225 4.570 0.000 0.000 0.350 23 c C -0.791 173.443 174.090 0.241 0.000 1.101 23 c CA -0.544 55.944 56.329 0.264 0.000 1.282 23 c CB 0.455 43.039 42.510 0.123 0.000 1.825 23 c HN 0.998 nan 8.230 nan 0.000 0.460 24 R N 3.712 124.312 120.500 0.166 0.000 2.637 24 R HA 0.805 5.146 4.340 0.000 0.000 0.291 24 R C -0.470 175.911 176.300 0.135 0.000 0.963 24 R CA -0.162 56.023 56.100 0.141 0.000 0.901 24 R CB 1.920 32.273 30.300 0.089 0.000 1.160 24 R HN 0.916 nan 8.270 nan 0.000 0.457 25 A N 1.547 124.458 122.820 0.151 0.000 2.320 25 A HA 0.342 4.662 4.320 0.000 0.000 0.334 25 A C 0.575 178.212 177.584 0.089 0.000 1.147 25 A CA -0.600 51.515 52.037 0.130 0.000 0.820 25 A CB 1.564 20.673 19.000 0.182 0.000 1.218 25 A HN 0.849 nan 8.150 nan 0.000 0.482 26 S N 0.862 116.605 115.700 0.070 0.000 2.442 26 S HA -0.032 4.438 4.470 0.000 0.000 0.236 26 S C 0.617 175.245 174.600 0.046 0.000 1.007 26 S CA 1.349 59.579 58.200 0.051 0.000 0.965 26 S CB -0.328 62.897 63.200 0.042 0.000 0.773 26 S HN 0.763 nan 8.310 nan 0.000 0.504 27 N N -1.983 116.608 118.700 -0.181 0.000 4.451 27 N HA 0.013 4.753 4.740 0.000 0.000 0.195 27 N C -1.023 174.095 175.510 -0.652 0.000 1.087 27 N CA -0.506 52.303 53.050 -0.401 0.000 1.025 27 N CB -0.315 38.044 38.487 -0.214 0.000 1.603 27 N HN 0.036 nan 8.380 nan 0.000 0.631 28 Y N 0.738 120.845 120.300 -0.322 0.000 4.787 28 Y HA -0.307 4.243 4.550 0.000 0.000 0.224 28 Y C 1.522 177.310 175.900 -0.186 0.000 1.017 28 Y CA 2.058 60.002 58.100 -0.260 0.000 1.949 28 Y CB -1.468 36.842 38.460 -0.250 0.000 1.605 28 Y HN 0.976 nan 8.280 nan 0.000 0.587 29 G N -1.686 107.043 108.800 -0.118 0.000 2.255 29 G HA2 -0.190 3.770 3.960 0.000 0.000 0.196 29 G HA3 -0.190 3.770 3.960 0.000 0.000 0.196 29 G C -0.006 174.960 174.900 0.111 0.000 0.998 29 G CA -0.131 44.995 45.100 0.043 0.000 0.656 29 G HN 0.779 nan 8.290 nan 0.000 0.490 30 F N 0.322 120.306 119.950 0.056 0.000 2.846 30 F HA 0.934 5.461 4.527 0.000 0.000 0.388 30 F C 0.117 175.925 175.800 0.013 0.000 1.259 30 F CA -1.037 56.961 58.000 -0.003 0.000 1.118 30 F CB 0.896 39.836 39.000 -0.101 0.000 1.512 30 F HN 0.122 nan 8.300 nan 0.000 0.502 31 S N -0.517 115.320 115.700 0.228 0.000 2.536 31 S HA 0.460 4.930 4.470 0.000 0.000 0.271 31 S C -1.297 173.328 174.600 0.042 0.000 1.134 31 S CA -0.527 57.759 58.200 0.144 0.000 0.897 31 S CB 1.252 64.549 63.200 0.162 0.000 1.094 31 S HN 0.446 nan 8.310 nan 0.000 0.473 32 F N 1.943 121.931 119.950 0.064 0.000 2.705 32 F HA 0.357 4.884 4.527 0.000 0.000 0.355 32 F C 0.270 175.971 175.800 -0.164 0.000 1.172 32 F CA -0.395 57.611 58.000 0.010 0.000 1.332 32 F CB -0.432 38.580 39.000 0.020 0.000 1.621 32 F HN 0.352 nan 8.300 nan 0.000 0.605 33 M N 1.915 121.398 119.600 -0.196 0.000 2.238 33 M HA 0.390 4.870 4.480 0.000 0.000 0.350 33 M C -1.129 175.014 176.300 -0.262 0.000 1.138 33 M CA -0.452 54.605 55.300 -0.404 0.000 1.040 33 M CB 0.687 32.751 32.600 -0.893 0.000 1.639 33 M HN 0.238 nan 8.290 nan 0.000 0.451 34 N N 3.417 121.947 118.700 -0.284 0.000 2.235 34 N HA 0.588 5.328 4.740 0.000 0.000 0.293 34 N C -2.106 173.271 175.510 -0.222 0.000 1.083 34 N CA -0.632 52.303 53.050 -0.190 0.000 0.801 34 N CB 1.419 39.818 38.487 -0.148 0.000 1.559 34 N HN 0.581 nan 8.380 nan 0.000 0.472 35 W N 1.531 122.768 121.300 -0.104 0.000 2.573 35 W HA 0.599 5.259 4.660 0.000 0.000 0.326 35 W C -0.917 175.545 176.519 -0.095 0.000 1.049 35 W CA -0.474 56.905 57.345 0.057 0.000 1.220 35 W CB 0.925 30.450 29.460 0.108 0.000 1.373 35 W HN 0.311 nan 8.180 nan 0.000 0.507 36 F N 1.317 121.569 119.950 0.502 0.000 2.561 36 F HA 0.400 4.927 4.527 0.000 0.000 0.321 36 F C 0.009 176.009 175.800 0.332 0.000 1.065 36 F CA -1.227 56.988 58.000 0.359 0.000 0.934 36 F CB 2.073 41.277 39.000 0.340 0.000 1.215 36 F HN 0.152 nan 8.300 nan 0.000 0.471 37 Q N 2.571 122.555 119.800 0.306 0.000 2.325 37 Q HA 0.345 4.685 4.340 0.000 0.000 0.270 37 Q C -1.511 174.495 176.000 0.010 0.000 1.020 37 Q CA -0.719 55.046 55.803 -0.063 0.000 0.785 37 Q CB 1.883 30.510 28.738 -0.185 0.000 1.259 37 Q HN 0.775 nan 8.270 nan 0.000 0.452 38 Q N 4.152 123.943 119.800 -0.016 0.000 2.339 38 Q HA 0.341 4.681 4.340 0.000 0.000 0.268 38 Q C -1.356 174.638 176.000 -0.009 0.000 1.027 38 Q CA -0.494 55.348 55.803 0.065 0.000 0.759 38 Q CB 1.225 30.103 28.738 0.234 0.000 1.244 38 Q HN 0.481 nan 8.270 nan 0.000 0.464 39 K N 4.645 125.037 120.400 -0.014 0.000 2.174 39 K HA 0.368 4.688 4.320 0.000 0.000 0.275 39 K C -2.287 174.324 176.600 0.019 0.000 1.015 39 K CA -1.864 54.420 56.287 -0.005 0.000 0.933 39 K CB 0.861 33.360 32.500 -0.002 0.000 1.025 39 K HN 0.504 nan 8.250 nan 0.000 0.463 40 P HA -0.152 nan 4.420 nan 0.000 0.263 40 P C 0.492 177.807 177.300 0.024 0.000 1.175 40 P CA 0.894 64.016 63.100 0.036 0.000 0.761 40 P CB 0.423 32.149 31.700 0.044 0.000 0.794 41 G N 1.707 110.521 108.800 0.022 0.000 2.162 41 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 41 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 41 G C -0.023 174.880 174.900 0.006 0.000 0.976 41 G CA 0.066 45.174 45.100 0.013 0.000 0.655 41 G HN 0.664 nan 8.290 nan 0.000 0.533 42 Q N -0.110 119.693 119.800 0.006 0.000 2.458 42 Q HA 0.557 4.897 4.340 0.000 0.000 0.282 42 Q C -2.654 173.343 176.000 -0.005 0.000 1.106 42 Q CA -2.053 53.751 55.803 0.002 0.000 0.814 42 Q CB 2.889 31.631 28.738 0.006 0.000 1.425 42 Q HN 0.221 nan 8.270 nan 0.000 0.437 43 P HA 0.179 nan 4.420 nan 0.000 0.278 43 P C -2.540 174.758 177.300 -0.003 0.000 1.238 43 P CA -1.302 61.782 63.100 -0.026 0.000 0.794 43 P CB 0.170 31.858 31.700 -0.019 0.000 0.955 44 P HA 0.033 nan 4.420 nan 0.000 0.267 44 P C -0.229 177.176 177.300 0.175 0.000 1.201 44 P CA 0.407 63.540 63.100 0.055 0.000 0.775 44 P CB 0.659 32.297 31.700 -0.104 0.000 0.854 45 K N 2.367 122.917 120.400 0.249 0.000 2.270 45 K HA 0.312 4.632 4.320 0.000 0.000 0.255 45 K C -0.783 175.963 176.600 0.243 0.000 0.936 45 K CA -1.188 55.221 56.287 0.204 0.000 0.809 45 K CB 1.286 33.826 32.500 0.067 0.000 1.131 45 K HN 0.344 nan 8.250 nan 0.000 0.427 46 L N 5.766 127.058 121.223 0.115 0.000 2.418 46 L HA 0.115 4.455 4.340 0.000 0.000 0.274 46 L C 0.514 177.296 176.870 -0.147 0.000 1.135 46 L CA 0.627 55.336 54.840 -0.219 0.000 0.870 46 L CB 0.205 42.148 42.059 -0.192 0.000 1.154 46 L HN 0.792 nan 8.230 nan 0.000 0.462 47 L N 5.118 126.242 121.223 -0.165 0.000 2.347 47 L HA 0.302 4.642 4.340 0.000 0.000 0.196 47 L C 0.002 176.858 176.870 -0.025 0.000 1.072 47 L CA 0.126 54.911 54.840 -0.092 0.000 0.817 47 L CB 0.219 42.259 42.059 -0.033 0.000 1.029 47 L HN 0.463 nan 8.230 nan 0.000 0.478 48 I N -0.957 119.621 120.570 0.015 0.000 2.865 48 I HA 0.305 4.475 4.170 0.000 0.000 0.302 48 I C -1.213 174.932 176.117 0.045 0.000 1.140 48 I CA -0.682 60.640 61.300 0.038 0.000 1.021 48 I CB 1.900 39.976 38.000 0.127 0.000 1.233 48 I HN 0.019 nan 8.210 nan 0.000 0.427 49 Y N 1.158 121.402 120.300 -0.095 0.000 2.534 49 Y HA 0.748 5.298 4.550 0.000 0.000 0.345 49 Y C 0.328 176.147 175.900 -0.136 0.000 1.031 49 Y CA -1.322 56.689 58.100 -0.148 0.000 1.022 49 Y CB 1.538 39.889 38.460 -0.180 0.000 1.292 49 Y HN 0.841 nan 8.280 nan 0.000 0.459 50 A N 3.191 125.951 122.820 -0.100 0.000 2.739 50 A HA -0.249 4.071 4.320 0.000 0.000 0.296 50 A C 0.808 178.313 177.584 -0.130 0.000 1.488 50 A CA 1.554 53.487 52.037 -0.174 0.000 0.746 50 A CB -2.511 16.328 19.000 -0.267 0.000 1.047 50 A HN 1.623 nan 8.150 nan 0.000 0.477 51 I N -4.196 116.323 120.570 -0.084 0.000 4.431 51 I HA -0.445 3.725 4.170 0.000 0.000 0.062 51 I C 1.438 177.587 176.117 0.053 0.000 0.596 51 I CA 2.230 63.549 61.300 0.030 0.000 1.045 51 I CB -1.592 36.478 38.000 0.116 0.000 0.935 51 I HN 1.449 nan 8.210 nan 0.000 0.166 52 S N -0.718 114.943 115.700 -0.064 0.000 2.817 52 S HA 0.291 4.761 4.470 0.000 0.000 0.262 52 S C 0.094 174.581 174.600 -0.188 0.000 1.051 52 S CA -0.563 57.592 58.200 -0.075 0.000 1.185 52 S CB 0.141 63.322 63.200 -0.033 0.000 1.152 52 S HN 0.362 nan 8.310 nan 0.000 0.653 53 N N 2.910 121.362 118.700 -0.414 0.000 2.470 53 N HA 0.244 4.984 4.740 0.000 0.000 0.268 53 N C -0.385 174.858 175.510 -0.444 0.000 1.136 53 N CA -0.038 52.639 53.050 -0.621 0.000 0.961 53 N CB 0.794 38.413 38.487 -1.446 0.000 1.067 53 N HN 0.381 nan 8.380 nan 0.000 0.468 54 R N 0.534 120.929 120.500 -0.174 0.000 2.490 54 R HA 0.248 4.588 4.340 0.000 0.000 0.280 54 R C 1.054 177.415 176.300 0.102 0.000 1.077 54 R CA -0.396 55.691 56.100 -0.022 0.000 1.065 54 R CB 0.569 30.877 30.300 0.015 0.000 1.003 54 R HN 0.519 nan 8.270 nan 0.000 0.470 55 G N 0.547 109.404 108.800 0.095 0.000 2.616 55 G HA2 0.090 4.050 3.960 0.000 0.000 0.268 55 G HA3 0.090 4.050 3.960 0.000 0.000 0.268 55 G C -0.421 174.511 174.900 0.054 0.000 1.213 55 G CA -0.704 44.461 45.100 0.108 0.000 0.926 55 G HN 0.628 nan 8.290 nan 0.000 0.523 56 S N -0.960 114.755 115.700 0.025 0.000 2.533 56 S HA 0.414 4.884 4.470 0.000 0.000 0.282 56 S C 1.280 175.881 174.600 0.002 0.000 1.304 56 S CA 0.280 58.487 58.200 0.012 0.000 1.063 56 S CB 0.967 64.164 63.200 -0.006 0.000 0.881 56 S HN 2.288 nan 8.310 nan 0.000 0.493 57 G N 1.196 110.001 108.800 0.009 0.000 2.147 57 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 57 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 57 G C -0.121 174.780 174.900 0.002 0.000 1.005 57 G CA -0.027 45.077 45.100 0.007 0.000 0.713 57 G HN 1.143 nan 8.290 nan 0.000 0.515 58 V N 2.651 122.568 119.914 0.005 0.000 2.347 58 V HA 0.472 4.593 4.120 0.000 0.000 0.280 58 V C -1.095 175.053 176.094 0.090 0.000 1.021 58 V CA -1.518 60.777 62.300 -0.008 0.000 0.847 58 V CB 1.656 33.441 31.823 -0.063 0.000 0.990 58 V HN 0.282 nan 8.190 nan 0.000 0.444 59 P HA 0.118 nan 4.420 nan 0.000 0.269 59 P C 0.722 178.149 177.300 0.212 0.000 1.215 59 P CA -0.148 63.062 63.100 0.185 0.000 0.780 59 P CB 1.234 33.050 31.700 0.194 0.000 0.898 60 A N 3.451 126.336 122.820 0.107 0.000 2.194 60 A HA -0.229 4.091 4.320 0.000 0.000 0.220 60 A C 2.144 179.751 177.584 0.037 0.000 1.162 60 A CA 1.259 53.337 52.037 0.068 0.000 0.674 60 A CB -0.915 18.104 19.000 0.031 0.000 0.789 60 A HN 0.555 nan 8.150 nan 0.000 0.470 61 R N -1.634 118.869 120.500 0.005 0.000 2.159 61 R HA -0.061 4.279 4.340 0.000 0.000 0.237 61 R C -0.490 175.601 176.300 -0.349 0.000 1.131 61 R CA 0.658 56.641 56.100 -0.196 0.000 0.982 61 R CB -0.238 29.858 30.300 -0.339 0.000 0.868 61 R HN 0.517 nan 8.270 nan 0.000 0.453 62 F N 0.394 120.323 119.950 -0.035 0.000 2.408 62 F HA 0.285 4.812 4.527 0.000 0.000 0.344 62 F C 0.399 176.152 175.800 -0.078 0.000 1.112 62 F CA -0.682 57.277 58.000 -0.068 0.000 1.096 62 F CB 1.637 40.611 39.000 -0.043 0.000 1.129 62 F HN -0.147 nan 8.300 nan 0.000 0.486 63 S N 1.077 116.790 115.700 0.021 0.000 2.541 63 S HA 0.887 5.357 4.470 0.000 0.000 0.271 63 S C -0.714 173.849 174.600 -0.062 0.000 1.133 63 S CA -0.914 57.276 58.200 -0.016 0.000 0.876 63 S CB 1.633 64.815 63.200 -0.031 0.000 1.105 63 S HN 0.924 nan 8.310 nan 0.000 0.470 64 G N 0.582 109.371 108.800 -0.019 0.000 2.448 64 G HA2 0.740 4.700 3.960 0.000 0.000 0.324 64 G HA3 0.740 4.700 3.960 0.000 0.000 0.324 64 G C -0.563 174.395 174.900 0.097 0.000 1.203 64 G CA -0.523 44.600 45.100 0.040 0.000 0.954 64 G HN 1.525 nan 8.290 nan 0.000 0.480 65 S N -0.690 115.116 115.700 0.176 0.000 2.671 65 S HA 0.955 5.425 4.470 0.000 0.000 0.277 65 S C -0.061 174.698 174.600 0.265 0.000 1.165 65 S CA -0.071 58.226 58.200 0.162 0.000 0.822 65 S CB 1.672 64.915 63.200 0.072 0.000 1.150 65 S HN 2.605 nan 8.310 nan 0.000 0.479 66 G N -0.004 108.887 108.800 0.152 0.000 2.497 66 G HA2 0.446 4.406 3.960 0.000 0.000 0.686 66 G HA3 0.446 4.406 3.960 0.000 0.000 0.686 66 G C -0.556 174.334 174.900 -0.018 0.000 1.288 66 G CA -0.065 45.022 45.100 -0.022 0.000 0.899 66 G HN 2.306 nan 8.290 nan 0.000 0.608 67 S N -0.948 114.505 115.700 -0.412 0.000 2.615 67 S HA 0.979 5.449 4.470 0.000 0.000 0.269 67 S C 1.207 175.612 174.600 -0.326 0.000 1.161 67 S CA 0.650 58.772 58.200 -0.129 0.000 0.817 67 S CB 1.341 64.544 63.200 0.004 0.000 1.131 67 S HN 3.033 nan 8.310 nan 0.000 0.467 68 G N 1.542 110.352 108.800 0.017 0.000 2.846 68 G HA2 -0.377 3.583 3.960 0.000 0.000 0.317 68 G HA3 -0.377 3.583 3.960 0.000 0.000 0.317 68 G C 0.879 175.827 174.900 0.079 0.000 1.210 68 G CA 1.871 46.986 45.100 0.026 0.000 0.972 68 G HN 2.238 nan 8.290 nan 0.000 0.567 69 T N -2.439 112.062 114.554 -0.089 0.000 3.040 69 T HA 0.442 4.792 4.350 0.000 0.000 0.266 69 T C 0.034 174.660 174.700 -0.124 0.000 1.005 69 T CA 0.902 63.015 62.100 0.021 0.000 0.906 69 T CB 0.754 69.638 68.868 0.026 0.000 1.082 69 T HN 0.484 nan 8.240 nan 0.000 0.531 70 D N 0.846 120.915 120.400 -0.552 0.000 2.502 70 D HA 0.584 5.224 4.640 0.000 0.000 0.249 70 D C -1.334 174.432 176.300 -0.889 0.000 1.092 70 D CA -0.245 53.478 54.000 -0.462 0.000 0.839 70 D CB 1.793 42.453 40.800 -0.233 0.000 1.264 70 D HN 0.201 nan 8.370 nan 0.000 0.511 71 F N 0.199 120.234 119.950 0.143 0.000 2.643 71 F HA 0.483 5.010 4.527 0.000 0.000 0.314 71 F C 0.183 176.176 175.800 0.321 0.000 1.096 71 F CA -0.730 57.402 58.000 0.219 0.000 0.953 71 F CB 2.010 41.159 39.000 0.247 0.000 1.345 71 F HN 0.152 nan 8.300 nan 0.000 0.468 72 S N 0.884 116.902 115.700 0.530 0.000 2.550 72 S HA 0.683 5.153 4.470 0.000 0.000 0.270 72 S C -1.880 172.733 174.600 0.021 0.000 1.145 72 S CA -0.884 57.524 58.200 0.346 0.000 0.852 72 S CB 1.852 65.136 63.200 0.141 0.000 1.119 72 S HN 0.825 nan 8.310 nan 0.000 0.465 73 L N 1.540 122.474 121.223 -0.482 0.000 2.317 73 L HA 0.621 4.961 4.340 0.000 0.000 0.281 73 L C -1.376 175.242 176.870 -0.420 0.000 1.024 73 L CA -0.629 53.706 54.840 -0.842 0.000 0.810 73 L CB 1.338 42.448 42.059 -1.581 0.000 1.240 73 L HN 0.893 nan 8.230 nan 0.000 0.427 74 N N 4.807 123.330 118.700 -0.295 0.000 2.296 74 N HA 0.587 5.327 4.740 0.000 0.000 0.294 74 N C -1.363 174.002 175.510 -0.242 0.000 1.033 74 N CA -0.408 52.514 53.050 -0.213 0.000 0.839 74 N CB 2.343 40.749 38.487 -0.135 0.000 1.395 74 N HN 0.408 nan 8.380 nan 0.000 0.479 75 I N 2.049 122.457 120.570 -0.271 0.000 2.439 75 I HA 0.273 4.443 4.170 0.000 0.000 0.283 75 I C -1.095 174.881 176.117 -0.236 0.000 1.023 75 I CA -0.528 60.527 61.300 -0.410 0.000 1.100 75 I CB 1.092 38.785 38.000 -0.512 0.000 1.238 75 I HN 0.497 nan 8.210 nan 0.000 0.445 76 H N 8.033 126.923 119.070 -0.300 0.000 3.149 76 H HA 0.437 4.993 4.556 0.000 0.000 0.334 76 H C -2.977 172.243 175.328 -0.181 0.000 1.000 76 H CA -1.274 54.653 56.048 -0.201 0.000 1.415 76 H CB 2.906 32.580 29.762 -0.147 0.000 1.819 76 H HN 0.334 nan 8.280 nan 0.000 0.486 77 P HA 0.206 nan 4.420 nan 0.000 0.278 77 P C -0.541 176.551 177.300 -0.348 0.000 1.266 77 P CA -0.618 62.135 63.100 -0.578 0.000 0.807 77 P CB 2.054 33.480 31.700 -0.456 0.000 1.094 78 V N 1.144 120.887 119.914 -0.286 0.000 2.509 78 V HA 0.226 4.346 4.120 0.000 0.000 0.284 78 V C 0.671 176.681 176.094 -0.141 0.000 1.047 78 V CA -0.125 62.051 62.300 -0.207 0.000 0.952 78 V CB 0.733 32.462 31.823 -0.156 0.000 0.988 78 V HN 0.561 nan 8.190 nan 0.000 0.469 79 E N 2.481 122.626 120.200 -0.091 0.000 2.299 79 E HA 0.370 4.720 4.350 0.000 0.000 0.260 79 E C 0.197 176.791 176.600 -0.010 0.000 0.944 79 E CA -0.746 55.626 56.400 -0.048 0.000 0.815 79 E CB 1.685 31.368 29.700 -0.028 0.000 1.252 79 E HN 0.611 nan 8.360 nan 0.000 0.418 80 E N 0.757 120.950 120.200 -0.012 0.000 2.114 80 E HA -0.269 4.081 4.350 0.000 0.000 0.199 80 E C 1.198 177.813 176.600 0.024 0.000 1.008 80 E CA 1.772 58.169 56.400 -0.005 0.000 0.810 80 E CB -0.076 29.615 29.700 -0.014 0.000 0.739 80 E HN 0.487 nan 8.360 nan 0.000 0.456 81 D N -0.125 120.302 120.400 0.045 0.000 2.309 81 D HA -0.131 4.509 4.640 0.000 0.000 0.212 81 D C 0.791 177.167 176.300 0.126 0.000 0.968 81 D CA 0.902 54.947 54.000 0.074 0.000 0.882 81 D CB 0.038 40.889 40.800 0.084 0.000 0.918 81 D HN 0.135 nan 8.370 nan 0.000 0.503 82 D N 0.440 120.933 120.400 0.155 0.000 2.277 82 D HA -0.005 4.635 4.640 0.000 0.000 0.208 82 D C -1.637 174.826 176.300 0.273 0.000 0.962 82 D CA 0.129 54.288 54.000 0.265 0.000 0.865 82 D CB -1.506 39.441 40.800 0.245 0.000 0.939 82 D HN 0.401 nan 8.370 nan 0.000 0.510 83 P HA 0.146 nan 4.420 nan 0.000 0.256 83 P C -0.483 176.910 177.300 0.154 0.000 1.173 83 P CA 0.677 63.874 63.100 0.160 0.000 0.768 83 P CB 0.922 32.670 31.700 0.080 0.000 0.758 84 A N 4.620 127.564 122.820 0.206 0.000 2.457 84 A HA 0.623 4.943 4.320 0.000 0.000 0.305 84 A C -1.262 176.333 177.584 0.019 0.000 1.110 84 A CA -0.660 51.403 52.037 0.043 0.000 0.616 84 A CB 0.780 19.703 19.000 -0.129 0.000 1.371 84 A HN 0.334 nan 8.150 nan 0.000 0.525 85 M N 0.383 119.899 119.600 -0.140 0.000 2.363 85 M HA 0.546 5.027 4.480 0.000 0.000 0.343 85 M C -1.729 174.367 176.300 -0.339 0.000 1.165 85 M CA -0.020 55.190 55.300 -0.149 0.000 1.046 85 M CB 0.537 33.080 32.600 -0.095 0.000 1.648 85 M HN 0.583 nan 8.290 nan 0.000 0.452 86 Y N 2.525 122.747 120.300 -0.131 0.000 2.338 86 Y HA 0.556 5.106 4.550 0.000 0.000 0.333 86 Y C -0.855 175.073 175.900 0.046 0.000 0.968 86 Y CA -0.552 57.623 58.100 0.124 0.000 1.123 86 Y CB 1.432 40.020 38.460 0.214 0.000 1.165 86 Y HN 0.455 nan 8.280 nan 0.000 0.452 87 F N 1.789 122.064 119.950 0.542 0.000 2.538 87 F HA 0.686 5.213 4.527 0.000 0.000 0.325 87 F C -0.166 175.833 175.800 0.332 0.000 1.066 87 F CA -1.466 56.789 58.000 0.425 0.000 0.946 87 F CB 1.403 40.640 39.000 0.395 0.000 1.199 87 F HN 0.493 nan 8.300 nan 0.000 0.473 88 c N 1.197 119.863 118.600 0.111 0.000 2.340 88 c HA 0.739 5.309 4.570 0.000 0.000 0.323 88 c C -0.571 173.402 174.090 -0.194 0.000 1.260 88 c CA -0.730 55.273 56.329 -0.543 0.000 1.464 88 c CB 0.619 42.333 42.510 -1.326 0.000 2.156 88 c HN 0.929 nan 8.230 nan 0.000 0.476 89 Q N 2.722 122.401 119.800 -0.201 0.000 2.248 89 Q HA 0.582 4.922 4.340 0.000 0.000 0.263 89 Q C -1.070 174.782 176.000 -0.248 0.000 1.007 89 Q CA -0.203 55.411 55.803 -0.314 0.000 0.877 89 Q CB 1.845 30.230 28.738 -0.589 0.000 1.315 89 Q HN 0.916 nan 8.270 nan 0.000 0.454 90 Q N 1.226 120.915 119.800 -0.184 0.000 2.377 90 Q HA 0.373 4.713 4.340 0.000 0.000 0.271 90 Q C -1.113 174.876 176.000 -0.017 0.000 1.077 90 Q CA -0.222 55.535 55.803 -0.077 0.000 0.820 90 Q CB 2.074 30.798 28.738 -0.023 0.000 1.347 90 Q HN 0.881 nan 8.270 nan 0.000 0.444 91 T N -0.746 113.822 114.554 0.023 0.000 3.475 91 T HA 0.233 4.583 4.350 0.000 0.000 0.310 91 T C 0.770 175.371 174.700 -0.164 0.000 0.963 91 T CA -0.344 61.667 62.100 -0.148 0.000 0.985 91 T CB 0.146 68.793 68.868 -0.368 0.000 1.198 91 T HN 0.663 nan 8.240 nan 0.000 0.508 92 K N 2.109 122.413 120.400 -0.160 0.000 2.439 92 K HA 0.034 4.354 4.320 0.000 0.000 0.197 92 K C 0.480 176.919 176.600 -0.267 0.000 1.041 92 K CA 0.885 56.812 56.287 -0.599 0.000 0.970 92 K CB 0.191 32.530 32.500 -0.269 0.000 0.773 92 K HN 0.823 nan 8.250 nan 0.000 0.479 93 E N -1.953 118.293 120.200 0.077 0.000 2.393 93 E HA 0.079 4.429 4.350 0.000 0.000 0.282 93 E C -1.400 175.257 176.600 0.094 0.000 1.096 93 E CA -0.901 55.569 56.400 0.117 0.000 0.866 93 E CB 0.855 30.549 29.700 -0.011 0.000 1.232 93 E HN -0.202 nan 8.360 nan 0.000 0.431 94 V N 2.846 122.648 119.914 -0.187 0.000 2.686 94 V HA 0.324 4.444 4.120 0.000 0.000 0.295 94 V C -1.597 174.350 176.094 -0.245 0.000 1.055 94 V CA -0.791 61.194 62.300 -0.525 0.000 1.050 94 V CB 0.650 32.104 31.823 -0.615 0.000 0.984 94 V HN 0.645 nan 8.190 nan 0.000 0.482 95 P HA 0.153 nan 4.420 nan 0.000 0.277 95 P C -1.076 176.137 177.300 -0.144 0.000 1.240 95 P CA -0.617 62.307 63.100 -0.292 0.000 0.798 95 P CB 0.721 32.334 31.700 -0.146 0.000 0.979 96 W N 2.140 123.425 121.300 -0.025 0.000 2.422 96 W HA 0.174 4.834 4.660 0.000 0.000 0.349 96 W C 0.613 177.090 176.519 -0.070 0.000 1.062 96 W CA -0.279 57.025 57.345 -0.068 0.000 1.497 96 W CB -0.324 29.088 29.460 -0.080 0.000 1.407 96 W HN 0.261 nan 8.180 nan 0.000 0.393 97 T N 0.093 114.721 114.554 0.123 0.000 2.856 97 T HA 0.540 4.890 4.350 0.000 0.000 0.292 97 T C -0.350 174.390 174.700 0.066 0.000 0.980 97 T CA -0.386 61.791 62.100 0.129 0.000 1.091 97 T CB 1.048 69.979 68.868 0.104 0.000 0.936 97 T HN 0.010 nan 8.240 nan 0.000 0.503 98 F N 1.387 121.361 119.950 0.040 0.000 2.379 98 F HA 0.586 5.113 4.527 0.000 0.000 0.332 98 F C 1.472 177.336 175.800 0.106 0.000 1.096 98 F CA -0.363 57.667 58.000 0.050 0.000 1.105 98 F CB 0.713 39.691 39.000 -0.037 0.000 1.189 98 F HN 0.965 nan 8.300 nan 0.000 0.515 99 G N 0.519 109.512 108.800 0.321 0.000 2.684 99 G HA2 0.334 4.294 3.960 0.000 0.000 0.255 99 G HA3 0.334 4.294 3.960 0.000 0.000 0.255 99 G C 1.072 176.175 174.900 0.337 0.000 1.219 99 G CA -0.227 45.017 45.100 0.240 0.000 0.901 99 G HN 0.915 nan 8.290 nan 0.000 0.548 100 G N -1.174 107.759 108.800 0.221 0.000 2.443 100 G HA2 0.426 4.386 3.960 0.000 0.000 0.219 100 G HA3 0.426 4.386 3.960 0.000 0.000 0.219 100 G C 1.012 176.003 174.900 0.152 0.000 1.131 100 G CA 1.057 46.276 45.100 0.198 0.000 0.775 100 G HN 2.072 nan 8.290 nan 0.000 0.547 101 G N -2.348 106.471 108.800 0.031 0.000 2.784 101 G HA2 0.225 4.185 3.960 0.000 0.000 0.686 101 G HA3 0.225 4.185 3.960 0.000 0.000 0.686 101 G C -0.669 174.148 174.900 -0.137 0.000 1.156 101 G CA -0.326 44.542 45.100 -0.387 0.000 0.757 101 G HN 0.585 nan 8.290 nan 0.000 0.642 102 T N 1.948 116.457 114.554 -0.075 0.000 2.840 102 T HA 0.531 4.881 4.350 0.000 0.000 0.287 102 T C 0.231 174.987 174.700 0.093 0.000 0.991 102 T CA -0.585 61.550 62.100 0.058 0.000 0.964 102 T CB 1.564 70.518 68.868 0.144 0.000 0.954 102 T HN 0.745 nan 8.240 nan 0.000 0.438 103 K N 3.500 123.942 120.400 0.070 0.000 2.234 103 K HA 0.532 4.852 4.320 0.000 0.000 0.282 103 K C -0.932 175.753 176.600 0.142 0.000 1.039 103 K CA -0.710 55.640 56.287 0.105 0.000 0.928 103 K CB 0.542 33.084 32.500 0.069 0.000 1.039 103 K HN 0.371 nan 8.250 nan 0.000 0.470 104 L N 3.947 125.296 121.223 0.209 0.000 2.325 104 L HA 0.396 4.736 4.340 0.000 0.000 0.281 104 L C -1.335 175.633 176.870 0.163 0.000 1.004 104 L CA 0.127 55.069 54.840 0.170 0.000 0.823 104 L CB 1.517 43.693 42.059 0.195 0.000 1.236 104 L HN 0.734 nan 8.230 nan 0.000 0.415 105 E N 5.272 125.554 120.200 0.137 0.000 2.256 105 E HA 0.445 4.795 4.350 0.000 0.000 0.267 105 E C -0.988 175.688 176.600 0.127 0.000 0.892 105 E CA -1.022 55.472 56.400 0.156 0.000 0.775 105 E CB 2.322 32.165 29.700 0.238 0.000 1.207 105 E HN 0.417 nan 8.360 nan 0.000 0.420 106 I N 2.340 122.970 120.570 0.099 0.000 2.471 106 I HA 0.056 4.226 4.170 0.000 0.000 0.286 106 I C 0.401 176.564 176.117 0.075 0.000 1.079 106 I CA 0.073 61.400 61.300 0.044 0.000 1.398 106 I CB 0.271 38.261 38.000 -0.017 0.000 1.403 106 I HN 0.423 nan 8.210 nan 0.000 0.530 107 K N 8.191 128.612 120.400 0.035 0.000 2.262 107 K HA 0.410 4.730 4.320 0.000 0.000 0.282 107 K C -0.117 176.368 176.600 -0.192 0.000 1.066 107 K CA -0.495 55.812 56.287 0.032 0.000 0.901 107 K CB 0.893 33.436 32.500 0.071 0.000 1.089 107 K HN 0.742 nan 8.250 nan 0.000 0.476 108 R N 2.044 122.194 120.500 -0.583 0.000 3.045 108 R HA 0.665 5.005 4.340 0.000 0.000 0.245 108 R C -1.036 174.972 176.300 -0.487 0.000 1.333 108 R CA -1.102 54.682 56.100 -0.526 0.000 1.036 108 R CB 0.500 30.481 30.300 -0.532 0.000 1.340 108 R HN 0.393 nan 8.270 nan 0.000 0.488 109 A N 0.989 123.647 122.820 -0.270 0.000 2.388 109 A HA 0.235 4.555 4.320 0.000 0.000 0.257 109 A C -0.636 176.950 177.584 0.004 0.000 1.095 109 A CA -0.465 51.517 52.037 -0.092 0.000 0.791 109 A CB -0.048 18.928 19.000 -0.040 0.000 1.029 109 A HN 0.655 nan 8.150 nan 0.000 0.489 110 D N 0.389 120.888 120.400 0.164 0.000 2.419 110 D HA 0.427 5.067 4.640 0.000 0.000 0.236 110 D C 0.154 176.614 176.300 0.266 0.000 1.165 110 D CA 1.461 55.659 54.000 0.329 0.000 0.882 110 D CB 0.889 41.852 40.800 0.272 0.000 1.201 110 D HN 0.769 nan 8.370 nan 0.000 0.443 111 A N 0.576 123.610 122.820 0.357 0.000 2.488 111 A HA 0.664 4.984 4.320 0.000 0.000 0.298 111 A C -0.623 177.112 177.584 0.252 0.000 1.044 111 A CA -0.654 51.532 52.037 0.248 0.000 0.693 111 A CB 1.502 20.623 19.000 0.201 0.000 1.272 111 A HN 0.540 nan 8.150 nan 0.000 0.402 112 A N 3.489 126.416 122.820 0.179 0.000 2.388 112 A HA 0.727 5.047 4.320 0.000 0.000 0.257 112 A C -2.170 175.458 177.584 0.073 0.000 1.095 112 A CA -1.282 50.829 52.037 0.124 0.000 0.791 112 A CB -0.280 18.784 19.000 0.107 0.000 1.029 112 A HN 0.613 nan 8.150 nan 0.000 0.489 113 P HA 0.184 nan 4.420 nan 0.000 0.275 113 P C -0.541 176.788 177.300 0.048 0.000 1.228 113 P CA 0.039 63.157 63.100 0.030 0.000 0.786 113 P CB 0.736 32.295 31.700 -0.234 0.000 0.927 114 T N 2.116 116.729 114.554 0.097 0.000 2.762 114 T HA 0.284 4.634 4.350 0.000 0.000 0.303 114 T C 0.192 174.948 174.700 0.092 0.000 0.977 114 T CA -0.299 61.850 62.100 0.081 0.000 0.961 114 T CB 0.123 69.044 68.868 0.088 0.000 0.944 114 T HN 0.094 nan 8.240 nan 0.000 0.481 115 V N 3.518 123.467 119.914 0.059 0.000 2.481 115 V HA 0.587 4.708 4.120 0.000 0.000 0.286 115 V C 0.305 176.446 176.094 0.080 0.000 1.042 115 V CA -0.542 61.795 62.300 0.061 0.000 0.928 115 V CB 1.682 33.500 31.823 -0.008 0.000 0.986 115 V HN 0.863 nan 8.190 nan 0.000 0.462 116 S N 4.000 119.790 115.700 0.148 0.000 2.548 116 S HA 0.744 5.214 4.470 0.000 0.000 0.286 116 S C -0.815 173.832 174.600 0.078 0.000 1.098 116 S CA -0.474 57.790 58.200 0.106 0.000 0.930 116 S CB 2.033 65.438 63.200 0.342 0.000 1.070 116 S HN 0.681 nan 8.310 nan 0.000 0.480 117 I N 2.428 122.896 120.570 -0.170 0.000 2.533 117 I HA 0.607 4.777 4.170 0.000 0.000 0.290 117 I C -2.011 173.904 176.117 -0.337 0.000 1.056 117 I CA -0.840 60.453 61.300 -0.013 0.000 1.057 117 I CB 0.898 38.985 38.000 0.144 0.000 1.240 117 I HN 0.520 nan 8.210 nan 0.000 0.423 118 F N 7.351 127.275 119.950 -0.042 0.000 2.520 118 F HA 0.638 5.165 4.527 0.000 0.000 0.322 118 F C -2.378 173.257 175.800 -0.275 0.000 1.103 118 F CA -2.543 55.353 58.000 -0.173 0.000 0.926 118 F CB 1.317 40.225 39.000 -0.153 0.000 1.154 118 F HN 0.222 nan 8.300 nan 0.000 0.453 119 P HA 0.325 nan 4.420 nan 0.000 0.279 119 P C -2.616 174.546 177.300 -0.231 0.000 1.252 119 P CA -1.520 61.299 63.100 -0.468 0.000 0.811 119 P CB 0.298 31.600 31.700 -0.663 0.000 1.035 120 P HA -0.026 nan 4.420 nan 0.000 0.266 120 P C -0.027 177.170 177.300 -0.171 0.000 1.186 120 P CA 0.397 63.321 63.100 -0.294 0.000 0.767 120 P CB 0.104 31.495 31.700 -0.515 0.000 0.820 121 S N 0.533 116.157 115.700 -0.126 0.000 2.580 121 S HA 0.082 4.552 4.470 0.000 0.000 0.274 121 S C 1.571 176.136 174.600 -0.058 0.000 1.329 121 S CA -0.070 58.086 58.200 -0.074 0.000 1.036 121 S CB 0.918 64.082 63.200 -0.060 0.000 0.919 121 S HN 0.403 nan 8.310 nan 0.000 0.515 122 S N 1.407 117.088 115.700 -0.031 0.000 2.387 122 S HA -0.191 4.279 4.470 0.000 0.000 0.230 122 S C 1.472 176.061 174.600 -0.017 0.000 1.035 122 S CA 2.013 60.205 58.200 -0.014 0.000 1.014 122 S CB -0.674 62.523 63.200 -0.005 0.000 0.836 122 S HN 0.830 nan 8.310 nan 0.000 0.466 123 E N 0.972 121.157 120.200 -0.025 0.000 2.008 123 E HA -0.091 4.259 4.350 0.000 0.000 0.191 123 E C 2.175 178.755 176.600 -0.033 0.000 0.986 123 E CA 1.158 57.544 56.400 -0.024 0.000 0.807 123 E CB -0.591 29.094 29.700 -0.024 0.000 0.766 123 E HN 0.614 nan 8.360 nan 0.000 0.450 124 Q N 0.175 119.945 119.800 -0.050 0.000 2.242 124 Q HA -0.262 4.078 4.340 0.000 0.000 0.211 124 Q C 1.829 177.792 176.000 -0.061 0.000 0.992 124 Q CA 1.159 56.923 55.803 -0.064 0.000 0.889 124 Q CB -0.085 28.597 28.738 -0.093 0.000 0.913 124 Q HN 0.162 nan 8.270 nan 0.000 0.422 125 L N 0.396 121.586 121.223 -0.055 0.000 1.973 125 L HA -0.102 4.239 4.340 0.000 0.000 0.208 125 L C 1.975 178.841 176.870 -0.006 0.000 1.073 125 L CA 2.265 57.087 54.840 -0.030 0.000 0.746 125 L CB -0.993 41.062 42.059 -0.008 0.000 0.891 125 L HN 0.378 nan 8.230 nan 0.000 0.433 126 T N -3.673 110.879 114.554 -0.003 0.000 4.029 126 T HA 0.134 4.484 4.350 0.000 0.000 0.226 126 T C 0.709 175.406 174.700 -0.005 0.000 0.838 126 T CA 0.568 62.669 62.100 0.002 0.000 0.907 126 T CB -0.366 68.504 68.868 0.003 0.000 1.296 126 T HN 0.247 nan 8.240 nan 0.000 0.711 127 S N -0.440 115.254 115.700 -0.009 0.000 2.702 127 S HA 0.471 4.941 4.470 0.000 0.000 0.257 127 S C 1.391 175.984 174.600 -0.012 0.000 0.981 127 S CA -0.240 57.952 58.200 -0.013 0.000 1.414 127 S CB 0.584 63.771 63.200 -0.021 0.000 1.239 127 S HN 1.029 nan 8.310 nan 0.000 0.676 128 G N 1.260 110.055 108.800 -0.008 0.000 2.132 128 G HA2 -0.065 3.895 3.960 0.000 0.000 0.234 128 G HA3 -0.065 3.895 3.960 0.000 0.000 0.234 128 G C 0.160 175.051 174.900 -0.016 0.000 0.989 128 G CA -0.100 44.997 45.100 -0.004 0.000 0.676 128 G HN 0.923 nan 8.290 nan 0.000 0.522 129 G N -1.109 107.669 108.800 -0.036 0.000 2.498 129 G HA2 0.942 4.902 3.960 0.000 0.000 0.312 129 G HA3 0.942 4.902 3.960 0.000 0.000 0.312 129 G C -0.492 174.338 174.900 -0.117 0.000 1.230 129 G CA -0.122 44.939 45.100 -0.066 0.000 0.968 129 G HN 1.719 nan 8.290 nan 0.000 0.481 130 A N 0.623 123.341 122.820 -0.170 0.000 2.497 130 A HA 0.723 5.043 4.320 0.000 0.000 0.280 130 A C -0.528 176.856 177.584 -0.333 0.000 1.065 130 A CA -0.445 51.394 52.037 -0.330 0.000 0.781 130 A CB 1.239 19.976 19.000 -0.438 0.000 1.289 130 A HN 0.807 nan 8.150 nan 0.000 0.415 131 S N 0.929 116.435 115.700 -0.324 0.000 2.519 131 S HA 0.587 5.057 4.470 0.000 0.000 0.309 131 S C -0.427 173.996 174.600 -0.295 0.000 1.100 131 S CA -0.490 57.538 58.200 -0.286 0.000 1.059 131 S CB 1.640 64.718 63.200 -0.203 0.000 1.008 131 S HN 0.697 nan 8.310 nan 0.000 0.478 132 V N 4.002 123.722 119.914 -0.323 0.000 2.350 132 V HA 0.385 4.505 4.120 0.000 0.000 0.276 132 V C -0.106 175.936 176.094 -0.087 0.000 1.028 132 V CA -0.632 61.560 62.300 -0.180 0.000 0.860 132 V CB 1.294 33.015 31.823 -0.171 0.000 0.990 132 V HN 0.664 nan 8.190 nan 0.000 0.453 133 V N 4.340 124.257 119.914 0.005 0.000 2.439 133 V HA 0.372 4.492 4.120 0.000 0.000 0.282 133 V C 0.026 176.169 176.094 0.081 0.000 1.039 133 V CA -0.326 61.926 62.300 -0.079 0.000 0.913 133 V CB 1.560 33.152 31.823 -0.385 0.000 0.983 133 V HN 0.999 nan 8.190 nan 0.000 0.460 134 c N 6.773 125.398 118.600 0.043 0.000 2.397 134 c HA 0.681 5.251 4.570 0.000 0.000 0.325 134 c C -0.831 173.230 174.090 -0.048 0.000 1.201 134 c CA -0.740 55.628 56.329 0.066 0.000 1.377 134 c CB -0.105 42.448 42.510 0.071 0.000 2.038 134 c HN 0.674 nan 8.230 nan 0.000 0.457 135 F N 6.150 126.219 119.950 0.199 0.000 2.404 135 F HA 0.624 5.151 4.527 0.000 0.000 0.354 135 F C -0.034 175.813 175.800 0.078 0.000 1.122 135 F CA -0.945 57.126 58.000 0.118 0.000 1.080 135 F CB 1.289 40.377 39.000 0.147 0.000 1.131 135 F HN 0.264 nan 8.300 nan 0.000 0.471 136 L N 4.660 126.038 121.223 0.259 0.000 2.313 136 L HA 0.358 4.698 4.340 0.000 0.000 0.273 136 L C -0.264 176.791 176.870 0.307 0.000 1.028 136 L CA -0.301 54.634 54.840 0.158 0.000 0.871 136 L CB 0.444 42.482 42.059 -0.035 0.000 1.242 136 L HN 0.526 nan 8.230 nan 0.000 0.434 137 N N 1.891 120.745 118.700 0.257 0.000 2.472 137 N HA 0.353 5.093 4.740 0.000 0.000 0.289 137 N C -0.456 175.187 175.510 0.222 0.000 1.156 137 N CA -1.012 52.163 53.050 0.209 0.000 0.940 137 N CB 0.696 39.230 38.487 0.078 0.000 1.200 137 N HN 0.454 nan 8.380 nan 0.000 0.511 138 N N 0.405 119.149 118.700 0.073 0.000 2.666 138 N HA -0.220 4.520 4.740 0.000 0.000 0.274 138 N C -1.533 174.040 175.510 0.105 0.000 1.043 138 N CA 0.740 53.799 53.050 0.015 0.000 0.782 138 N CB -1.301 37.200 38.487 0.024 0.000 0.912 138 N HN 0.372 nan 8.380 nan 0.000 0.556 139 F N -1.809 118.183 119.950 0.068 0.000 2.631 139 F HA 0.861 5.388 4.527 0.000 0.000 0.328 139 F C -0.574 175.351 175.800 0.208 0.000 1.067 139 F CA -1.525 56.488 58.000 0.023 0.000 0.969 139 F CB 1.431 40.288 39.000 -0.238 0.000 1.332 139 F HN 0.018 nan 8.300 nan 0.000 0.490 140 Y N 1.973 122.485 120.300 0.353 0.000 2.480 140 Y HA 0.507 5.057 4.550 0.000 0.000 0.329 140 Y C -2.976 173.261 175.900 0.562 0.000 1.127 140 Y CA -2.385 55.961 58.100 0.410 0.000 1.037 140 Y CB 2.334 40.929 38.460 0.226 0.000 1.320 140 Y HN 0.535 nan 8.280 nan 0.000 0.446 141 P HA 0.079 nan 4.420 nan 0.000 0.282 141 P C 0.035 177.311 177.300 -0.040 0.000 1.286 141 P CA -0.007 62.725 63.100 -0.613 0.000 0.777 141 P CB 1.275 32.761 31.700 -0.357 0.000 1.184 142 K N -0.548 119.623 120.400 -0.381 0.000 2.097 142 K HA -0.082 4.238 4.320 0.000 0.000 0.206 142 K C 0.174 176.844 176.600 0.115 0.000 1.049 142 K CA 1.047 57.053 56.287 -0.468 0.000 0.933 142 K CB -0.422 31.470 32.500 -1.013 0.000 0.717 142 K HN 0.416 nan 8.250 nan 0.000 0.442 143 D N 1.499 121.923 120.400 0.040 0.000 2.412 143 D HA 0.023 4.663 4.640 0.000 0.000 0.257 143 D C -0.078 176.370 176.300 0.246 0.000 1.217 143 D CA 0.770 54.828 54.000 0.096 0.000 0.897 143 D CB 0.728 41.524 40.800 -0.006 0.000 1.132 143 D HN 0.240 nan 8.370 nan 0.000 0.493 144 I N 1.719 122.449 120.570 0.266 0.000 3.181 144 I HA 0.321 4.491 4.170 0.000 0.000 0.311 144 I C -1.622 174.586 176.117 0.151 0.000 1.287 144 I CA -0.838 60.559 61.300 0.162 0.000 0.958 144 I CB 2.708 40.634 38.000 -0.123 0.000 1.294 144 I HN 0.172 nan 8.210 nan 0.000 0.467 145 N N 2.751 121.479 118.700 0.046 0.000 2.264 145 N HA 0.655 5.395 4.740 0.000 0.000 0.288 145 N C -2.203 173.286 175.510 -0.034 0.000 1.094 145 N CA -0.409 52.668 53.050 0.045 0.000 0.817 145 N CB 2.441 40.949 38.487 0.035 0.000 1.604 145 N HN 0.428 nan 8.380 nan 0.000 0.473 146 V N 2.353 122.246 119.914 -0.035 0.000 2.823 146 V HA 0.656 4.776 4.120 0.000 0.000 0.312 146 V C -1.204 174.833 176.094 -0.096 0.000 1.072 146 V CA -0.489 61.736 62.300 -0.126 0.000 0.937 146 V CB 1.791 33.501 31.823 -0.188 0.000 1.013 146 V HN 0.716 nan 8.190 nan 0.000 0.430 147 K N 4.156 124.447 120.400 -0.181 0.000 2.469 147 K HA 0.483 4.803 4.320 0.000 0.000 0.254 147 K C -2.064 174.414 176.600 -0.204 0.000 0.939 147 K CA -0.464 55.770 56.287 -0.088 0.000 0.812 147 K CB 2.433 34.907 32.500 -0.043 0.000 1.301 147 K HN 0.662 nan 8.250 nan 0.000 0.433 148 W N 2.286 123.588 121.300 0.003 0.000 2.475 148 W HA 0.393 5.053 4.660 0.000 0.000 0.317 148 W C -0.292 176.221 176.519 -0.009 0.000 1.046 148 W CA -0.533 56.818 57.345 0.011 0.000 1.215 148 W CB 1.472 30.949 29.460 0.029 0.000 1.335 148 W HN 0.141 nan 8.180 nan 0.000 0.471 149 K N 4.568 125.097 120.400 0.215 0.000 2.323 149 K HA 0.562 4.882 4.320 0.000 0.000 0.259 149 K C -0.803 175.813 176.600 0.028 0.000 0.947 149 K CA -0.723 55.609 56.287 0.076 0.000 0.819 149 K CB 1.851 34.350 32.500 -0.003 0.000 1.109 149 K HN 0.358 nan 8.250 nan 0.000 0.429 150 I N 2.723 123.238 120.570 -0.090 0.000 2.362 150 I HA 0.106 4.276 4.170 0.000 0.000 0.289 150 I C -0.176 175.753 176.117 -0.313 0.000 0.994 150 I CA -0.500 60.605 61.300 -0.325 0.000 1.158 150 I CB 1.434 39.198 38.000 -0.393 0.000 1.315 150 I HN 0.662 nan 8.210 nan 0.000 0.451 151 D N 5.275 125.476 120.400 -0.332 0.000 2.792 151 D HA -0.208 4.432 4.640 0.000 0.000 0.231 151 D C 1.045 177.267 176.300 -0.129 0.000 1.160 151 D CA 1.761 55.641 54.000 -0.200 0.000 0.697 151 D CB -0.788 39.933 40.800 -0.132 0.000 1.070 151 D HN 1.181 nan 8.370 nan 0.000 0.426 152 G N -1.392 107.337 108.800 -0.119 0.000 2.142 152 G HA2 -0.188 3.772 3.960 0.000 0.000 0.225 152 G HA3 -0.188 3.772 3.960 0.000 0.000 0.225 152 G C 0.076 174.938 174.900 -0.063 0.000 1.015 152 G CA 0.292 45.346 45.100 -0.076 0.000 0.716 152 G HN 0.546 nan 8.290 nan 0.000 0.508 153 S N -0.482 115.175 115.700 -0.072 0.000 2.575 153 S HA 0.499 4.970 4.470 0.000 0.000 0.278 153 S C -0.117 174.468 174.600 -0.026 0.000 1.139 153 S CA -0.669 57.500 58.200 -0.051 0.000 0.954 153 S CB 2.344 65.504 63.200 -0.068 0.000 1.054 153 S HN 0.520 nan 8.310 nan 0.000 0.483 154 E N 1.106 121.305 120.200 -0.001 0.000 2.458 154 E HA 0.197 4.547 4.350 0.000 0.000 0.264 154 E C -0.115 176.509 176.600 0.041 0.000 1.097 154 E CA 0.190 56.611 56.400 0.035 0.000 0.973 154 E CB 0.476 30.194 29.700 0.030 0.000 0.963 154 E HN 0.379 nan 8.360 nan 0.000 0.451 155 R N 1.013 121.566 120.500 0.089 0.000 2.584 155 R HA 0.158 4.498 4.340 0.000 0.000 0.276 155 R C -1.252 175.105 176.300 0.095 0.000 1.046 155 R CA -0.164 55.979 56.100 0.072 0.000 0.906 155 R CB 1.242 31.586 30.300 0.073 0.000 1.215 155 R HN 0.521 nan 8.270 nan 0.000 0.449 156 Q N 2.046 121.882 119.800 0.059 0.000 2.129 156 Q HA 0.391 4.731 4.340 0.000 0.000 0.274 156 Q C -0.961 175.063 176.000 0.040 0.000 0.854 156 Q CA -0.347 55.495 55.803 0.064 0.000 1.123 156 Q CB 0.834 29.606 28.738 0.057 0.000 1.226 156 Q HN 0.461 nan 8.270 nan 0.000 0.454 157 N N -0.858 117.852 118.700 0.017 0.000 2.287 157 N HA 0.459 5.200 4.740 0.000 0.000 0.289 157 N C -0.074 175.411 175.510 -0.043 0.000 1.066 157 N CA 0.329 53.377 53.050 -0.003 0.000 0.841 157 N CB 2.042 40.529 38.487 0.000 0.000 1.599 157 N HN 0.155 nan 8.380 nan 0.000 0.476 158 G N -0.311 108.459 108.800 -0.050 0.000 2.141 158 G HA2 -0.221 3.739 3.960 0.000 0.000 0.231 158 G HA3 -0.221 3.739 3.960 0.000 0.000 0.231 158 G C -0.536 174.278 174.900 -0.143 0.000 0.984 158 G CA 0.141 45.184 45.100 -0.095 0.000 0.660 158 G HN 0.463 nan 8.290 nan 0.000 0.525 159 V N 1.338 121.198 119.914 -0.089 0.000 2.427 159 V HA 0.722 4.842 4.120 0.000 0.000 0.286 159 V C 0.479 176.580 176.094 0.011 0.000 1.034 159 V CA -0.536 61.727 62.300 -0.060 0.000 0.893 159 V CB 1.687 33.545 31.823 0.059 0.000 0.982 159 V HN 0.299 nan 8.190 nan 0.000 0.452 160 L N 5.311 126.544 121.223 0.016 0.000 2.376 160 L HA 0.589 4.929 4.340 0.000 0.000 0.275 160 L C -0.496 176.403 176.870 0.048 0.000 0.987 160 L CA -0.486 54.377 54.840 0.037 0.000 0.828 160 L CB 1.842 43.908 42.059 0.011 0.000 1.249 160 L HN 0.572 nan 8.230 nan 0.000 0.409 161 N N 1.635 120.373 118.700 0.064 0.000 2.405 161 N HA 0.501 5.241 4.740 0.000 0.000 0.299 161 N C -0.979 174.542 175.510 0.018 0.000 1.075 161 N CA -0.391 52.636 53.050 -0.037 0.000 0.884 161 N CB 2.374 40.805 38.487 -0.092 0.000 1.194 161 N HN 0.428 nan 8.380 nan 0.000 0.491 162 S N 1.499 117.128 115.700 -0.119 0.000 2.720 162 S HA 0.385 4.855 4.470 0.000 0.000 0.278 162 S C -1.505 173.127 174.600 0.054 0.000 1.172 162 S CA -0.775 57.483 58.200 0.098 0.000 1.019 162 S CB 0.476 63.739 63.200 0.105 0.000 1.049 162 S HN 0.413 nan 8.310 nan 0.000 0.483 163 W N 3.706 125.072 121.300 0.110 0.000 2.438 163 W HA 0.349 5.009 4.660 0.000 0.000 0.324 163 W C 0.824 177.405 176.519 0.103 0.000 1.119 163 W CA -0.718 56.699 57.345 0.120 0.000 1.221 163 W CB 1.759 31.274 29.460 0.091 0.000 1.253 163 W HN 0.723 nan 8.180 nan 0.000 0.555 164 T N -1.082 113.664 114.554 0.321 0.000 2.881 164 T HA 0.209 4.560 4.350 0.000 0.000 0.278 164 T C -0.023 174.838 174.700 0.267 0.000 0.982 164 T CA -0.784 61.442 62.100 0.211 0.000 0.989 164 T CB 1.701 70.635 68.868 0.111 0.000 1.058 164 T HN 0.191 nan 8.240 nan 0.000 0.529 165 D N 0.476 120.984 120.400 0.180 0.000 2.354 165 D HA 0.107 4.747 4.640 0.000 0.000 0.247 165 D C 0.285 176.640 176.300 0.091 0.000 1.138 165 D CA -0.258 53.855 54.000 0.189 0.000 0.958 165 D CB 0.780 41.648 40.800 0.112 0.000 1.144 165 D HN 0.639 nan 8.370 nan 0.000 0.458 166 Q N 1.283 121.078 119.800 -0.010 0.000 2.263 166 Q HA -0.076 4.264 4.340 0.000 0.000 0.289 166 Q C -0.188 175.672 176.000 -0.233 0.000 1.061 166 Q CA 0.045 55.561 55.803 -0.479 0.000 0.927 166 Q CB 0.555 29.033 28.738 -0.433 0.000 1.154 166 Q HN 0.299 nan 8.270 nan 0.000 0.378 167 D N 1.582 121.829 120.400 -0.256 0.000 2.399 167 D HA -0.045 4.595 4.640 0.000 0.000 0.241 167 D C 0.576 176.810 176.300 -0.109 0.000 1.133 167 D CA 0.503 54.421 54.000 -0.137 0.000 0.890 167 D CB 1.142 41.865 40.800 -0.128 0.000 1.201 167 D HN 0.666 nan 8.370 nan 0.000 0.432 168 S N 2.923 118.586 115.700 -0.062 0.000 2.458 168 S HA -0.067 4.403 4.470 0.000 0.000 0.223 168 S C 1.658 176.234 174.600 -0.039 0.000 1.019 168 S CA 0.355 58.532 58.200 -0.039 0.000 0.937 168 S CB 0.181 63.372 63.200 -0.015 0.000 0.788 168 S HN 0.580 nan 8.310 nan 0.000 0.511 169 K N 1.992 122.366 120.400 -0.044 0.000 2.067 169 K HA -0.078 4.242 4.320 0.000 0.000 0.203 169 K C 0.686 177.257 176.600 -0.048 0.000 1.048 169 K CA 1.676 57.940 56.287 -0.039 0.000 0.954 169 K CB -0.060 32.420 32.500 -0.033 0.000 0.737 169 K HN 0.506 nan 8.250 nan 0.000 0.444 170 D N -1.030 119.333 120.400 -0.061 0.000 2.538 170 D HA 0.096 4.736 4.640 0.000 0.000 0.231 170 D C -0.298 175.948 176.300 -0.091 0.000 1.229 170 D CA -0.160 53.801 54.000 -0.065 0.000 0.828 170 D CB 0.578 41.349 40.800 -0.049 0.000 1.035 170 D HN 0.039 nan 8.370 nan 0.000 0.495 171 S N -0.500 115.133 115.700 -0.112 0.000 3.214 171 S HA -0.217 4.253 4.470 0.000 0.000 0.342 171 S C 0.633 175.127 174.600 -0.177 0.000 1.204 171 S CA 1.386 59.497 58.200 -0.149 0.000 0.984 171 S CB -2.063 61.055 63.200 -0.136 0.000 0.975 171 S HN 0.846 nan 8.310 nan 0.000 0.607 172 T N -1.050 113.398 114.554 -0.177 0.000 2.928 172 T HA 0.692 5.042 4.350 0.000 0.000 0.284 172 T C -0.209 174.262 174.700 -0.381 0.000 1.008 172 T CA -0.640 61.356 62.100 -0.173 0.000 1.057 172 T CB 0.950 69.767 68.868 -0.085 0.000 1.018 172 T HN 0.143 nan 8.240 nan 0.000 0.493 173 Y N 0.012 120.089 120.300 -0.372 0.000 2.488 173 Y HA 0.647 5.197 4.550 0.000 0.000 0.325 173 Y C 0.760 176.218 175.900 -0.738 0.000 1.204 173 Y CA -0.753 57.045 58.100 -0.503 0.000 1.229 173 Y CB 2.180 40.300 38.460 -0.568 0.000 1.274 173 Y HN 0.781 nan 8.280 nan 0.000 0.493 174 S N 1.935 117.545 115.700 -0.151 0.000 2.564 174 S HA 0.664 5.134 4.470 0.000 0.000 0.274 174 S C -1.324 173.375 174.600 0.165 0.000 1.124 174 S CA -0.912 57.306 58.200 0.030 0.000 0.869 174 S CB 1.963 65.171 63.200 0.013 0.000 1.105 174 S HN 0.629 nan 8.310 nan 0.000 0.472 175 M N 2.153 121.877 119.600 0.207 0.000 2.501 175 M HA 0.607 5.087 4.480 0.000 0.000 0.293 175 M C -1.517 174.788 176.300 0.008 0.000 1.192 175 M CA -0.401 54.834 55.300 -0.109 0.000 0.886 175 M CB 2.127 34.461 32.600 -0.444 0.000 1.710 175 M HN 0.668 nan 8.290 nan 0.000 0.457 176 S N 2.290 117.962 115.700 -0.048 0.000 2.561 176 S HA 0.632 5.102 4.470 0.000 0.000 0.303 176 S C -1.378 173.215 174.600 -0.012 0.000 1.110 176 S CA -0.428 57.847 58.200 0.125 0.000 1.034 176 S CB 1.695 65.048 63.200 0.255 0.000 1.010 176 S HN 0.719 nan 8.310 nan 0.000 0.482 177 S N 3.171 118.889 115.700 0.031 0.000 2.502 177 S HA 0.738 5.208 4.470 0.000 0.000 0.304 177 S C -0.968 173.750 174.600 0.197 0.000 1.097 177 S CA -0.329 57.944 58.200 0.123 0.000 1.045 177 S CB 1.349 64.678 63.200 0.214 0.000 1.019 177 S HN 0.779 nan 8.310 nan 0.000 0.481 178 T N 5.032 119.648 114.554 0.103 0.000 2.840 178 T HA 0.406 4.756 4.350 0.000 0.000 0.287 178 T C -0.966 173.591 174.700 -0.240 0.000 0.991 178 T CA -0.413 61.657 62.100 -0.049 0.000 0.964 178 T CB 0.909 69.727 68.868 -0.083 0.000 0.954 178 T HN 0.609 nan 8.240 nan 0.000 0.438 179 L N 4.809 125.691 121.223 -0.568 0.000 2.265 179 L HA 0.543 4.883 4.340 0.000 0.000 0.289 179 L C 0.175 176.774 176.870 -0.451 0.000 1.033 179 L CA -0.494 53.901 54.840 -0.743 0.000 0.814 179 L CB 0.847 42.040 42.059 -1.443 0.000 1.203 179 L HN 0.748 nan 8.230 nan 0.000 0.423 180 T N 3.468 117.847 114.554 -0.293 0.000 2.771 180 T HA 0.677 5.027 4.350 0.000 0.000 0.281 180 T C -0.390 174.215 174.700 -0.158 0.000 0.982 180 T CA -0.645 61.330 62.100 -0.208 0.000 0.978 180 T CB 1.370 70.153 68.868 -0.142 0.000 0.930 180 T HN 0.427 nan 8.240 nan 0.000 0.447 181 L N 2.156 123.293 121.223 -0.143 0.000 2.341 181 L HA 0.659 4.999 4.340 0.000 0.000 0.254 181 L C 0.774 177.625 176.870 -0.032 0.000 1.040 181 L CA -1.384 53.421 54.840 -0.058 0.000 0.837 181 L CB 2.582 44.643 42.059 0.003 0.000 1.425 181 L HN 0.905 nan 8.230 nan 0.000 0.414 182 T N -2.706 111.861 114.554 0.022 0.000 2.868 182 T HA 0.114 4.464 4.350 0.000 0.000 0.292 182 T C 0.854 175.599 174.700 0.075 0.000 1.028 182 T CA -0.311 61.808 62.100 0.031 0.000 1.059 182 T CB 1.271 70.163 68.868 0.040 0.000 0.991 182 T HN 0.732 nan 8.240 nan 0.000 0.531 183 K N 0.758 121.196 120.400 0.063 0.000 2.063 183 K HA -0.169 4.151 4.320 0.000 0.000 0.208 183 K C 1.402 178.097 176.600 0.158 0.000 1.048 183 K CA 1.991 58.346 56.287 0.114 0.000 0.928 183 K CB -0.187 32.356 32.500 0.070 0.000 0.713 183 K HN 0.685 nan 8.250 nan 0.000 0.442 184 D N 0.183 120.642 120.400 0.099 0.000 2.162 184 D HA -0.146 4.494 4.640 0.000 0.000 0.203 184 D C 1.692 178.044 176.300 0.086 0.000 0.967 184 D CA 0.865 54.909 54.000 0.074 0.000 0.840 184 D CB -0.051 40.773 40.800 0.040 0.000 0.972 184 D HN 0.420 nan 8.370 nan 0.000 0.482 185 E N -0.428 119.843 120.200 0.119 0.000 2.204 185 E HA -0.203 4.147 4.350 0.000 0.000 0.194 185 E C 1.822 178.586 176.600 0.273 0.000 0.989 185 E CA 0.523 57.020 56.400 0.161 0.000 0.824 185 E CB 0.019 29.810 29.700 0.153 0.000 0.756 185 E HN 0.273 nan 8.360 nan 0.000 0.477 186 Y N 1.183 121.563 120.300 0.133 0.000 2.243 186 Y HA 0.001 4.551 4.550 0.000 0.000 0.293 186 Y C 1.586 177.617 175.900 0.219 0.000 1.124 186 Y CA 1.527 59.737 58.100 0.185 0.000 1.159 186 Y CB 0.105 38.582 38.460 0.028 0.000 1.008 186 Y HN -0.012 nan 8.280 nan 0.000 0.527 187 E N -0.030 120.154 120.200 -0.027 0.000 2.285 187 E HA -0.124 4.226 4.350 0.000 0.000 0.194 187 E C 2.138 178.674 176.600 -0.107 0.000 0.997 187 E CA 0.350 56.669 56.400 -0.135 0.000 0.845 187 E CB -0.045 29.641 29.700 -0.023 0.000 0.782 187 E HN 0.395 nan 8.360 nan 0.000 0.491 188 R N 0.683 121.133 120.500 -0.083 0.000 2.109 188 R HA -0.105 4.235 4.340 0.000 0.000 0.227 188 R C 1.140 177.270 176.300 -0.284 0.000 1.132 188 R CA 1.209 57.185 56.100 -0.206 0.000 0.907 188 R CB -0.127 30.003 30.300 -0.284 0.000 0.825 188 R HN 0.194 nan 8.270 nan 0.000 0.432 189 H N -1.331 117.703 119.070 -0.059 0.000 2.598 189 H HA 0.007 4.563 4.556 0.000 0.000 0.371 189 H C 0.446 175.654 175.328 -0.201 0.000 1.468 189 H CA 0.604 56.562 56.048 -0.150 0.000 1.454 189 H CB 0.907 30.539 29.762 -0.217 0.000 1.579 189 H HN 0.313 nan 8.280 nan 0.000 0.611 190 N N -1.340 117.265 118.700 -0.159 0.000 2.372 190 N HA -0.057 4.683 4.740 0.000 0.000 0.242 190 N C -0.555 174.816 175.510 -0.231 0.000 1.124 190 N CA 0.025 52.982 53.050 -0.156 0.000 0.824 190 N CB 0.834 39.265 38.487 -0.093 0.000 1.468 190 N HN 0.300 nan 8.380 nan 0.000 0.470 191 S N 0.186 115.669 115.700 -0.361 0.000 2.448 191 S HA 0.387 4.857 4.470 0.000 0.000 0.320 191 S C -1.616 172.671 174.600 -0.523 0.000 1.071 191 S CA -0.456 57.539 58.200 -0.341 0.000 1.113 191 S CB -0.199 62.882 63.200 -0.198 0.000 0.972 191 S HN 0.213 nan 8.310 nan 0.000 0.465 192 Y N 2.978 123.022 120.300 -0.428 0.000 2.335 192 Y HA 0.444 4.994 4.550 0.000 0.000 0.339 192 Y C 1.024 176.808 175.900 -0.192 0.000 0.987 192 Y CA -0.571 57.346 58.100 -0.304 0.000 1.140 192 Y CB 1.711 39.926 38.460 -0.409 0.000 1.173 192 Y HN 0.619 nan 8.280 nan 0.000 0.486 193 T N 0.016 114.634 114.554 0.108 0.000 2.863 193 T HA 0.465 4.815 4.350 0.000 0.000 0.285 193 T C -0.962 173.679 174.700 -0.098 0.000 1.009 193 T CA -0.833 61.279 62.100 0.021 0.000 0.989 193 T CB 1.234 70.076 68.868 -0.043 0.000 1.004 193 T HN 0.753 nan 8.240 nan 0.000 0.455 194 c N 3.550 121.967 118.600 -0.305 0.000 2.281 194 c HA 0.675 5.245 4.570 0.000 0.000 0.325 194 c C -0.042 173.800 174.090 -0.413 0.000 1.282 194 c CA -0.358 55.534 56.329 -0.729 0.000 1.640 194 c CB -0.623 41.468 42.510 -0.699 0.000 2.288 194 c HN 1.099 nan 8.230 nan 0.000 0.507 195 E N 4.460 124.415 120.200 -0.409 0.000 2.182 195 E HA 0.630 4.981 4.350 0.000 0.000 0.258 195 E C -0.650 175.825 176.600 -0.207 0.000 0.879 195 E CA -0.256 56.003 56.400 -0.235 0.000 0.754 195 E CB 1.342 30.946 29.700 -0.160 0.000 1.162 195 E HN 0.904 nan 8.360 nan 0.000 0.419 196 A N 3.218 125.938 122.820 -0.167 0.000 2.312 196 A HA 0.595 4.915 4.320 0.000 0.000 0.326 196 A C -0.320 177.213 177.584 -0.086 0.000 1.172 196 A CA -0.582 51.370 52.037 -0.143 0.000 0.821 196 A CB 1.165 20.066 19.000 -0.166 0.000 1.166 196 A HN 0.600 nan 8.150 nan 0.000 0.493 197 T N 0.142 114.659 114.554 -0.061 0.000 2.934 197 T HA 0.491 4.841 4.350 0.000 0.000 0.328 197 T C -0.685 174.026 174.700 0.019 0.000 1.068 197 T CA -0.374 61.713 62.100 -0.021 0.000 1.018 197 T CB 0.315 69.169 68.868 -0.024 0.000 1.009 197 T HN 0.746 nan 8.240 nan 0.000 0.471 198 H N 2.637 121.657 119.070 -0.083 0.000 2.569 198 H HA 0.353 4.909 4.556 0.000 0.000 0.357 198 H C 1.045 176.363 175.328 -0.017 0.000 1.153 198 H CA -0.829 55.175 56.048 -0.073 0.000 1.193 198 H CB 2.178 31.870 29.762 -0.117 0.000 1.602 198 H HN 0.572 nan 8.280 nan 0.000 0.523 199 K N 1.825 121.841 120.400 -0.640 0.000 2.293 199 K HA -0.147 4.174 4.320 0.000 0.000 0.204 199 K C 1.163 177.638 176.600 -0.209 0.000 1.045 199 K CA 2.249 58.299 56.287 -0.397 0.000 0.933 199 K CB -0.806 31.448 32.500 -0.410 0.000 0.736 199 K HN 0.590 nan 8.250 nan 0.000 0.463 200 T N -2.310 112.175 114.554 -0.115 0.000 3.361 200 T HA 0.166 4.516 4.350 0.000 0.000 0.251 200 T C 0.211 174.956 174.700 0.074 0.000 1.131 200 T CA 0.128 62.290 62.100 0.104 0.000 1.001 200 T CB -0.471 68.581 68.868 0.307 0.000 1.003 200 T HN 0.231 nan 8.240 nan 0.000 0.558 201 S N -0.401 115.315 115.700 0.027 0.000 2.714 201 S HA 0.319 4.789 4.470 0.000 0.000 0.284 201 S C 0.693 175.295 174.600 0.002 0.000 1.019 201 S CA -0.024 58.189 58.200 0.021 0.000 0.856 201 S CB 0.579 63.800 63.200 0.036 0.000 1.075 201 S HN 0.404 nan 8.310 nan 0.000 0.455 202 T N 0.190 114.744 114.554 -0.000 0.000 3.051 202 T HA 0.268 4.618 4.350 0.000 0.000 0.255 202 T C 0.622 175.319 174.700 -0.006 0.000 1.085 202 T CA 0.399 62.494 62.100 -0.007 0.000 1.109 202 T CB -0.170 68.694 68.868 -0.006 0.000 0.921 202 T HN 0.455 nan 8.240 nan 0.000 0.488 203 S N 3.785 119.484 115.700 -0.002 0.000 2.439 203 S HA 0.433 4.903 4.470 0.000 0.000 0.282 203 S C -2.479 172.116 174.600 -0.007 0.000 1.170 203 S CA -0.974 57.223 58.200 -0.005 0.000 1.054 203 S CB 0.743 63.942 63.200 -0.002 0.000 0.956 203 S HN 0.292 nan 8.310 nan 0.000 0.490 204 P HA 0.169 nan 4.420 nan 0.000 0.268 204 P C -0.586 176.696 177.300 -0.031 0.000 1.205 204 P CA -0.122 62.961 63.100 -0.028 0.000 0.771 204 P CB 0.364 32.040 31.700 -0.039 0.000 0.858 205 I N 3.111 123.658 120.570 -0.039 0.000 2.312 205 I HA 0.209 4.379 4.170 0.000 0.000 0.291 205 I C 0.344 176.422 176.117 -0.065 0.000 1.031 205 I CA -0.582 60.694 61.300 -0.040 0.000 1.293 205 I CB 0.798 38.776 38.000 -0.036 0.000 1.403 205 I HN 0.113 nan 8.210 nan 0.000 0.484 206 V N 3.978 123.858 119.914 -0.056 0.000 2.680 206 V HA 0.711 4.831 4.120 0.000 0.000 0.309 206 V C -0.719 175.342 176.094 -0.054 0.000 1.052 206 V CA -0.654 61.602 62.300 -0.073 0.000 0.908 206 V CB 2.011 33.795 31.823 -0.064 0.000 1.001 206 V HN 0.652 nan 8.190 nan 0.000 0.431 207 K N 2.463 122.824 120.400 -0.064 0.000 2.469 207 K HA 0.889 5.209 4.320 0.000 0.000 0.254 207 K C -0.584 176.019 176.600 0.006 0.000 0.939 207 K CA 0.295 56.569 56.287 -0.023 0.000 0.812 207 K CB 2.448 34.933 32.500 -0.024 0.000 1.301 207 K HN 1.361 nan 8.250 nan 0.000 0.433 208 S N 0.735 116.474 115.700 0.066 0.000 2.727 208 S HA 0.843 5.313 4.470 0.000 0.000 0.278 208 S C -1.480 173.262 174.600 0.237 0.000 1.186 208 S CA -0.981 57.284 58.200 0.108 0.000 0.836 208 S CB 0.902 64.102 63.200 0.001 0.000 1.186 208 S HN 0.640 nan 8.310 nan 0.000 0.499 209 F N -1.159 118.856 119.950 0.109 0.000 2.719 209 F HA 0.696 5.223 4.527 0.000 0.000 0.309 209 F C -1.938 173.948 175.800 0.143 0.000 1.138 209 F CA -1.009 57.053 58.000 0.103 0.000 0.943 209 F CB 0.852 39.910 39.000 0.098 0.000 1.304 209 F HN 0.543 nan 8.300 nan 0.000 0.445 210 N N 2.157 121.009 118.700 0.254 0.000 2.400 210 N HA 0.287 5.027 4.740 0.000 0.000 0.288 210 N C 0.563 176.259 175.510 0.310 0.000 1.024 210 N CA -0.694 52.442 53.050 0.142 0.000 0.894 210 N CB 2.379 40.914 38.487 0.081 0.000 1.173 210 N HN 0.876 nan 8.380 nan 0.000 0.487 211 R N 1.715 122.365 120.500 0.249 0.000 2.211 211 R HA -0.128 4.212 4.340 0.000 0.000 0.240 211 R C -0.034 176.359 176.300 0.156 0.000 1.144 211 R CA 0.934 57.185 56.100 0.253 0.000 0.992 211 R CB -0.034 30.271 30.300 0.009 0.000 0.869 211 R HN 0.537 nan 8.270 nan 0.000 0.462 212 N N 0.000 118.764 118.700 0.107 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.092 53.050 0.071 0.000 0.885 212 N CB 0.000 38.521 38.487 0.057 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667