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 3hfm_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.275 176.300 -0.041 0.000 2.045 1 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 1 D CB 0.000 40.730 40.800 -0.116 0.000 0.688 2 I N 1.583 122.124 120.570 -0.049 0.000 2.499 2 I HA 0.598 4.769 4.170 0.000 0.000 0.288 2 I C -1.140 174.957 176.117 -0.034 0.000 1.048 2 I CA -1.056 60.228 61.300 -0.026 0.000 1.062 2 I CB 1.546 39.541 38.000 -0.009 0.000 1.238 2 I HN 0.498 nan 8.210 nan 0.000 0.426 3 V N 5.767 125.672 119.914 -0.015 0.000 2.713 3 V HA 0.663 4.783 4.120 0.000 0.000 0.307 3 V C -1.216 174.882 176.094 0.006 0.000 1.052 3 V CA -0.563 61.731 62.300 -0.010 0.000 0.967 3 V CB 1.759 33.581 31.823 -0.000 0.000 1.019 3 V HN 0.595 nan 8.190 nan 0.000 0.459 4 L N 2.870 124.097 121.223 0.007 0.000 2.381 4 L HA 0.605 4.945 4.340 0.000 0.000 0.274 4 L C 0.316 177.215 176.870 0.049 0.000 0.988 4 L CA 0.015 54.870 54.840 0.024 0.000 0.824 4 L CB 1.905 43.954 42.059 -0.017 0.000 1.263 4 L HN 0.867 nan 8.230 nan 0.000 0.410 5 T N 2.777 117.372 114.554 0.069 0.000 3.029 5 T HA 0.290 4.641 4.350 0.000 0.000 0.346 5 T C 0.086 174.852 174.700 0.110 0.000 1.211 5 T CA -0.323 61.825 62.100 0.080 0.000 1.009 5 T CB 0.085 68.992 68.868 0.066 0.000 1.084 5 T HN 0.418 nan 8.240 nan 0.000 0.536 6 Q N 2.431 122.310 119.800 0.131 0.000 2.281 6 Q HA 0.334 4.675 4.340 0.000 0.000 0.267 6 Q C 0.024 176.110 176.000 0.144 0.000 1.053 6 Q CA -0.136 55.770 55.803 0.173 0.000 0.905 6 Q CB 0.543 29.413 28.738 0.219 0.000 1.195 6 Q HN 0.619 nan 8.270 nan 0.000 0.398 7 S N 4.862 120.647 115.700 0.142 0.000 2.521 7 S HA 0.719 5.190 4.470 0.000 0.000 0.295 7 S C -2.645 172.018 174.600 0.105 0.000 1.098 7 S CA -1.589 56.675 58.200 0.107 0.000 0.999 7 S CB 1.539 64.792 63.200 0.089 0.000 1.034 7 S HN 0.369 nan 8.310 nan 0.000 0.483 8 P HA 0.419 nan 4.420 nan 0.000 0.280 8 P C 0.666 178.014 177.300 0.079 0.000 1.272 8 P CA -0.526 62.615 63.100 0.069 0.000 0.819 8 P CB 1.066 32.796 31.700 0.050 0.000 1.122 9 A N 1.481 124.344 122.820 0.072 0.000 1.835 9 A HA 0.007 4.327 4.320 0.000 0.000 0.215 9 A C 1.104 178.736 177.584 0.080 0.000 1.199 9 A CA 2.297 54.380 52.037 0.078 0.000 0.615 9 A CB -1.681 17.357 19.000 0.063 0.000 0.838 9 A HN 0.739 nan 8.150 nan 0.000 0.444 10 T N -3.735 110.860 114.554 0.069 0.000 2.926 10 T HA 0.713 5.064 4.350 0.000 0.000 0.289 10 T C -0.782 173.958 174.700 0.066 0.000 1.054 10 T CA -0.718 61.428 62.100 0.077 0.000 1.015 10 T CB 1.724 70.641 68.868 0.081 0.000 1.167 10 T HN 0.270 nan 8.240 nan 0.000 0.526 11 L N 0.946 122.215 121.223 0.075 0.000 2.580 11 L HA 0.452 4.792 4.340 0.000 0.000 0.266 11 L C -0.719 176.204 176.870 0.089 0.000 0.955 11 L CA -0.711 54.166 54.840 0.062 0.000 0.886 11 L CB 2.463 44.540 42.059 0.029 0.000 1.263 11 L HN 0.761 nan 8.230 nan 0.000 0.406 12 S N 2.837 118.593 115.700 0.093 0.000 2.461 12 S HA 0.648 5.119 4.470 0.000 0.000 0.322 12 S C -0.488 174.170 174.600 0.097 0.000 1.063 12 S CA -0.518 57.759 58.200 0.129 0.000 1.120 12 S CB 0.795 64.090 63.200 0.158 0.000 0.968 12 S HN 0.375 nan 8.310 nan 0.000 0.467 13 V N 2.237 122.200 119.914 0.081 0.000 2.789 13 V HA 0.684 4.805 4.120 0.000 0.000 0.311 13 V C 0.209 176.325 176.094 0.036 0.000 1.073 13 V CA -0.886 61.443 62.300 0.048 0.000 0.921 13 V CB 1.479 33.313 31.823 0.018 0.000 1.009 13 V HN 0.598 nan 8.190 nan 0.000 0.426 14 T N 4.797 119.367 114.554 0.027 0.000 2.775 14 T HA 0.320 4.670 4.350 0.000 0.000 0.281 14 T C -2.182 172.516 174.700 -0.004 0.000 0.908 14 T CA -0.931 61.178 62.100 0.015 0.000 1.123 14 T CB -0.418 68.464 68.868 0.022 0.000 0.879 14 T HN 0.802 nan 8.240 nan 0.000 0.547 15 P HA 0.014 nan 4.420 nan 0.000 0.247 15 P C 0.927 178.214 177.300 -0.022 0.000 1.115 15 P CA 1.620 64.709 63.100 -0.020 0.000 0.799 15 P CB -0.449 31.237 31.700 -0.024 0.000 0.721 16 G N 2.053 110.834 108.800 -0.032 0.000 2.255 16 G HA2 -0.196 3.764 3.960 0.000 0.000 0.196 16 G HA3 -0.196 3.764 3.960 0.000 0.000 0.196 16 G C 0.328 175.204 174.900 -0.040 0.000 0.998 16 G CA -0.392 44.686 45.100 -0.037 0.000 0.656 16 G HN 0.581 nan 8.290 nan 0.000 0.490 17 N N 0.113 118.792 118.700 -0.035 0.000 2.445 17 N HA 0.558 5.299 4.740 0.000 0.000 0.264 17 N C -0.345 175.133 175.510 -0.054 0.000 1.227 17 N CA 0.117 53.146 53.050 -0.035 0.000 0.963 17 N CB 0.712 39.187 38.487 -0.020 0.000 1.188 17 N HN 0.132 nan 8.380 nan 0.000 0.491 18 S N 0.402 116.070 115.700 -0.053 0.000 2.509 18 S HA 0.511 4.981 4.470 0.000 0.000 0.297 18 S C -0.741 173.821 174.600 -0.064 0.000 1.118 18 S CA -0.608 57.550 58.200 -0.071 0.000 1.074 18 S CB 1.613 64.772 63.200 -0.067 0.000 1.038 18 S HN 0.265 nan 8.310 nan 0.000 0.498 19 V N 2.203 122.065 119.914 -0.087 0.000 3.145 19 V HA 0.962 5.083 4.120 0.000 0.000 0.311 19 V C -1.183 174.851 176.094 -0.101 0.000 1.238 19 V CA -0.361 61.888 62.300 -0.084 0.000 1.066 19 V CB 2.449 34.215 31.823 -0.095 0.000 1.144 19 V HN 1.011 nan 8.190 nan 0.000 0.465 20 S N 1.801 117.442 115.700 -0.099 0.000 2.582 20 S HA 0.552 5.022 4.470 0.000 0.000 0.287 20 S C -1.630 172.917 174.600 -0.087 0.000 1.146 20 S CA -0.747 57.390 58.200 -0.104 0.000 0.941 20 S CB 0.525 63.689 63.200 -0.060 0.000 1.115 20 S HN 0.667 nan 8.310 nan 0.000 0.458 21 L N 2.574 123.713 121.223 -0.141 0.000 2.325 21 L HA 0.810 5.150 4.340 0.000 0.000 0.278 21 L C 0.192 177.106 176.870 0.073 0.000 1.023 21 L CA -0.748 54.055 54.840 -0.061 0.000 0.811 21 L CB 1.900 43.855 42.059 -0.173 0.000 1.249 21 L HN 0.703 nan 8.230 nan 0.000 0.431 22 S N 0.373 116.189 115.700 0.193 0.000 2.664 22 S HA 0.649 5.119 4.470 0.000 0.000 0.304 22 S C -0.892 173.935 174.600 0.380 0.000 1.099 22 S CA -0.698 57.670 58.200 0.279 0.000 1.003 22 S CB 2.078 65.382 63.200 0.174 0.000 1.092 22 S HN 0.760 nan 8.310 nan 0.000 0.525 23 c N 2.526 121.345 118.600 0.366 0.000 2.887 23 c HA 0.596 5.166 4.570 0.000 0.000 0.379 23 c C -0.661 173.567 174.090 0.230 0.000 1.064 23 c CA -0.569 55.913 56.329 0.256 0.000 1.282 23 c CB -0.173 42.411 42.510 0.123 0.000 1.749 23 c HN 1.048 nan 8.230 nan 0.000 0.489 24 R N 4.668 125.264 120.500 0.160 0.000 2.215 24 R HA 0.701 5.041 4.340 0.000 0.000 0.337 24 R C 0.028 176.391 176.300 0.105 0.000 1.010 24 R CA 0.031 56.210 56.100 0.130 0.000 0.871 24 R CB 0.967 31.320 30.300 0.088 0.000 1.134 24 R HN 0.912 nan 8.270 nan 0.000 0.477 25 A N 3.082 125.983 122.820 0.134 0.000 2.363 25 A HA 0.226 4.547 4.320 0.000 0.000 0.270 25 A C 0.211 177.835 177.584 0.068 0.000 1.121 25 A CA -0.492 51.605 52.037 0.100 0.000 0.800 25 A CB 0.673 19.763 19.000 0.150 0.000 1.052 25 A HN 0.862 nan 8.150 nan 0.000 0.493 26 S N 2.817 118.544 115.700 0.045 0.000 3.983 26 S HA 0.489 4.959 4.470 0.000 0.000 0.194 26 S C -0.102 174.517 174.600 0.032 0.000 1.464 26 S CA -0.451 57.768 58.200 0.032 0.000 1.021 26 S CB -0.534 62.679 63.200 0.022 0.000 1.424 26 S HN 0.683 nan 8.310 nan 0.000 0.473 27 Q N -0.249 119.576 119.800 0.040 0.000 2.939 27 Q HA 0.214 4.555 4.340 0.000 0.000 0.274 27 Q C 0.353 176.385 176.000 0.053 0.000 0.941 27 Q CA -0.519 55.310 55.803 0.043 0.000 0.824 27 Q CB 0.679 29.446 28.738 0.048 0.000 1.779 27 Q HN 0.326 nan 8.270 nan 0.000 0.470 28 S N 0.512 116.239 115.700 0.046 0.000 2.382 28 S HA -0.072 4.398 4.470 0.000 0.000 0.228 28 S C 1.256 175.910 174.600 0.089 0.000 1.027 28 S CA 1.116 59.343 58.200 0.044 0.000 0.991 28 S CB -0.650 62.571 63.200 0.034 0.000 0.823 28 S HN 0.590 nan 8.310 nan 0.000 0.469 29 I N 1.100 121.736 120.570 0.109 0.000 2.726 29 I HA -0.182 3.988 4.170 0.000 0.000 0.126 29 I C 0.366 176.625 176.117 0.237 0.000 0.882 29 I CA 0.186 61.577 61.300 0.152 0.000 2.787 29 I CB -1.841 36.244 38.000 0.143 0.000 0.548 29 I HN 0.105 nan 8.210 nan 0.000 0.353 30 G N 4.541 113.448 108.800 0.179 0.000 2.327 30 G HA2 0.160 4.120 3.960 0.000 0.000 0.278 30 G HA3 0.160 4.120 3.960 0.000 0.000 0.278 30 G C 0.998 176.054 174.900 0.260 0.000 1.145 30 G CA 0.346 45.565 45.100 0.199 0.000 1.097 30 G HN 1.178 nan 8.290 nan 0.000 0.430 31 N N 1.633 120.613 118.700 0.466 0.000 2.941 31 N HA -0.208 4.532 4.740 0.000 0.000 0.201 31 N C -0.126 175.512 175.510 0.214 0.000 0.944 31 N CA 1.552 54.810 53.050 0.347 0.000 1.027 31 N CB -1.487 37.114 38.487 0.189 0.000 0.992 31 N HN 0.588 nan 8.380 nan 0.000 0.585 32 N N 1.791 120.589 118.700 0.163 0.000 3.234 32 N HA 0.369 5.109 4.740 0.000 0.000 0.272 32 N C -0.682 174.767 175.510 -0.102 0.000 1.254 32 N CA -0.307 52.806 53.050 0.106 0.000 1.087 32 N CB 0.949 39.564 38.487 0.214 0.000 1.356 32 N HN 0.292 nan 8.380 nan 0.000 0.511 33 L N 2.106 123.116 121.223 -0.355 0.000 2.372 33 L HA 0.467 4.807 4.340 0.000 0.000 0.274 33 L C -1.235 175.399 176.870 -0.393 0.000 0.988 33 L CA -0.534 53.926 54.840 -0.633 0.000 0.833 33 L CB 0.626 41.733 42.059 -1.587 0.000 1.236 33 L HN 0.579 nan 8.230 nan 0.000 0.410 34 H N 2.763 121.461 119.070 -0.619 0.000 2.690 34 H HA 0.423 4.979 4.556 0.000 0.000 0.368 34 H C -1.602 173.448 175.328 -0.465 0.000 1.150 34 H CA -0.965 54.786 56.048 -0.495 0.000 1.174 34 H CB 1.413 30.884 29.762 -0.486 0.000 1.684 34 H HN 0.570 nan 8.280 nan 0.000 0.538 35 W N 1.814 123.076 121.300 -0.064 0.000 2.469 35 W HA 0.380 5.041 4.660 0.001 0.000 0.320 35 W C -0.970 175.488 176.519 -0.102 0.000 1.086 35 W CA -0.464 56.884 57.345 0.005 0.000 1.211 35 W CB 0.819 30.272 29.460 -0.012 0.000 1.298 35 W HN 0.493 nan 8.180 nan 0.000 0.525 36 Y N 0.397 120.863 120.300 0.277 0.000 2.659 36 Y HA 0.480 5.031 4.550 0.000 0.000 0.333 36 Y C -0.221 175.647 175.900 -0.053 0.000 1.064 36 Y CA -1.696 56.466 58.100 0.103 0.000 1.141 36 Y CB 1.715 40.250 38.460 0.125 0.000 1.316 36 Y HN 0.337 nan 8.280 nan 0.000 0.509 37 Q N 1.401 121.176 119.800 -0.043 0.000 2.305 37 Q HA 0.375 4.715 4.340 0.000 0.000 0.271 37 Q C -1.850 173.966 176.000 -0.306 0.000 1.046 37 Q CA -0.841 54.680 55.803 -0.470 0.000 0.798 37 Q CB 2.268 30.621 28.738 -0.643 0.000 1.286 37 Q HN 0.810 nan 8.270 nan 0.000 0.435 38 Q N 3.695 123.252 119.800 -0.405 0.000 2.558 38 Q HA 0.295 4.636 4.340 0.000 0.000 0.252 38 Q C -1.538 174.292 176.000 -0.282 0.000 1.015 38 Q CA -0.387 55.288 55.803 -0.213 0.000 0.720 38 Q CB 1.276 30.009 28.738 -0.008 0.000 1.215 38 Q HN 0.518 nan 8.270 nan 0.000 0.500 39 K N 2.072 122.297 120.400 -0.293 0.000 2.285 39 K HA 0.145 4.465 4.320 0.000 0.000 0.286 39 K C -0.279 176.218 176.600 -0.171 0.000 1.072 39 K CA -0.081 55.973 56.287 -0.388 0.000 0.913 39 K CB 0.697 32.944 32.500 -0.421 0.000 1.067 39 K HN 0.704 nan 8.250 nan 0.000 0.479 40 S N 4.793 120.438 115.700 -0.092 0.000 4.474 40 S HA -0.229 4.241 4.470 0.000 0.000 0.535 40 S C -0.018 174.700 174.600 0.197 0.000 1.029 40 S CA 0.851 59.129 58.200 0.130 0.000 0.913 40 S CB -0.308 63.094 63.200 0.337 0.000 1.054 40 S HN 1.048 nan 8.310 nan 0.000 0.442 41 H N 0.085 119.176 119.070 0.035 0.000 3.007 41 H HA -0.092 4.464 4.556 0.000 0.000 0.267 41 H C -0.266 175.062 175.328 -0.001 0.000 1.266 41 H CA 1.403 57.464 56.048 0.022 0.000 1.116 41 H CB -1.577 28.206 29.762 0.033 0.000 1.282 41 H HN 1.006 nan 8.280 nan 0.000 0.372 42 E N -1.437 118.796 120.200 0.054 0.000 2.439 42 E HA 0.419 4.769 4.350 0.000 0.000 0.279 42 E C -0.584 176.000 176.600 -0.027 0.000 1.077 42 E CA -0.444 55.945 56.400 -0.018 0.000 0.849 42 E CB 1.130 30.817 29.700 -0.020 0.000 1.408 42 E HN 0.109 nan 8.360 nan 0.000 0.457 43 S N 0.874 116.551 115.700 -0.039 0.000 2.565 43 S HA 0.424 4.894 4.470 0.000 0.000 0.274 43 S C -2.204 172.377 174.600 -0.032 0.000 1.309 43 S CA -1.002 57.172 58.200 -0.043 0.000 1.043 43 S CB 0.399 63.575 63.200 -0.040 0.000 0.939 43 S HN 0.193 nan 8.310 nan 0.000 0.504 44 P HA 0.168 nan 4.420 nan 0.000 0.276 44 P C -0.772 176.565 177.300 0.063 0.000 1.264 44 P CA -0.075 63.031 63.100 0.010 0.000 0.815 44 P CB 0.216 31.905 31.700 -0.018 0.000 1.121 45 R N -1.117 119.464 120.500 0.134 0.000 2.629 45 R HA 0.616 4.956 4.340 0.000 0.000 0.266 45 R C -1.670 174.707 176.300 0.128 0.000 1.051 45 R CA -1.085 55.080 56.100 0.108 0.000 0.895 45 R CB 0.380 30.684 30.300 0.006 0.000 1.246 45 R HN 0.205 nan 8.270 nan 0.000 0.459 46 L N 2.840 124.069 121.223 0.010 0.000 2.349 46 L HA 0.280 4.620 4.340 0.000 0.000 0.275 46 L C 0.051 176.822 176.870 -0.165 0.000 1.115 46 L CA -0.129 54.564 54.840 -0.246 0.000 0.820 46 L CB 0.985 42.871 42.059 -0.288 0.000 1.135 46 L HN 0.854 nan 8.230 nan 0.000 0.445 47 L N 4.111 125.224 121.223 -0.183 0.000 2.416 47 L HA 0.293 4.633 4.340 0.000 0.000 0.188 47 L C -0.180 176.627 176.870 -0.104 0.000 1.145 47 L CA 0.002 54.734 54.840 -0.180 0.000 0.826 47 L CB 0.175 42.050 42.059 -0.308 0.000 1.064 47 L HN 0.417 nan 8.230 nan 0.000 0.490 48 I N 0.525 121.069 120.570 -0.044 0.000 2.465 48 I HA 0.302 4.472 4.170 0.000 0.000 0.291 48 I C -0.080 176.005 176.117 -0.053 0.000 1.014 48 I CA -0.474 60.831 61.300 0.008 0.000 1.093 48 I CB 1.655 39.729 38.000 0.124 0.000 1.267 48 I HN 0.132 nan 8.210 nan 0.000 0.431 49 K N 3.548 123.871 120.400 -0.128 0.000 2.209 49 K HA 0.341 4.661 4.320 0.000 0.000 0.238 49 K C 0.362 176.728 176.600 -0.390 0.000 1.028 49 K CA -0.456 55.607 56.287 -0.374 0.000 0.935 49 K CB 0.725 33.036 32.500 -0.316 0.000 1.162 49 K HN 0.279 nan 8.250 nan 0.000 0.485 50 Y N -0.584 119.357 120.300 -0.598 0.000 2.576 50 Y HA -0.468 4.082 4.550 0.000 0.000 0.490 50 Y C 1.482 177.241 175.900 -0.235 0.000 0.843 50 Y CA 2.529 60.376 58.100 -0.421 0.000 3.428 50 Y CB -1.135 37.183 38.460 -0.236 0.000 0.777 50 Y HN 0.760 nan 8.280 nan 0.000 0.568 51 A N -3.505 119.341 122.820 0.043 0.000 1.626 51 A HA 0.339 4.660 4.320 0.000 0.000 0.201 51 A C 1.264 178.959 177.584 0.185 0.000 1.920 51 A CA 0.710 52.812 52.037 0.110 0.000 1.499 51 A CB -0.466 18.674 19.000 0.233 0.000 1.498 51 A HN 0.729 nan 8.150 nan 0.000 0.333 52 S N 0.014 115.799 115.700 0.141 0.000 2.847 52 S HA 0.203 4.674 4.470 0.000 0.000 0.254 52 S C -0.125 174.525 174.600 0.082 0.000 1.039 52 S CA -0.232 58.038 58.200 0.117 0.000 1.113 52 S CB -0.237 63.028 63.200 0.108 0.000 1.092 52 S HN 0.429 nan 8.310 nan 0.000 0.620 53 Q N 3.247 123.091 119.800 0.073 0.000 2.389 53 Q HA 0.349 4.689 4.340 0.000 0.000 0.244 53 Q C -0.298 175.723 176.000 0.035 0.000 1.056 53 Q CA -0.211 55.625 55.803 0.054 0.000 0.908 53 Q CB 0.715 29.495 28.738 0.069 0.000 1.273 53 Q HN 0.546 nan 8.270 nan 0.000 0.471 54 S N 3.034 118.758 115.700 0.039 0.000 2.531 54 S HA 0.231 4.701 4.470 0.000 0.000 0.279 54 S C 0.514 175.125 174.600 0.018 0.000 1.305 54 S CA -0.761 57.460 58.200 0.035 0.000 1.058 54 S CB 0.600 63.831 63.200 0.052 0.000 0.899 54 S HN 0.414 nan 8.310 nan 0.000 0.493 55 I N 2.699 123.270 120.570 0.000 0.000 3.194 55 I HA 0.179 4.349 4.170 0.000 0.000 0.283 55 I C 1.216 177.339 176.117 0.010 0.000 1.199 55 I CA 0.010 61.306 61.300 -0.008 0.000 1.328 55 I CB 0.803 38.782 38.000 -0.033 0.000 1.404 55 I HN 0.974 nan 8.210 nan 0.000 0.618 56 S N 1.400 117.106 115.700 0.011 0.000 2.508 56 S HA 0.598 5.068 4.470 0.000 0.000 0.284 56 S C 0.484 175.096 174.600 0.019 0.000 1.192 56 S CA 0.201 58.411 58.200 0.018 0.000 1.070 56 S CB 1.231 64.441 63.200 0.016 0.000 1.004 56 S HN 1.270 nan 8.310 nan 0.000 0.493 57 G N 2.621 111.437 108.800 0.027 0.000 2.131 57 G HA2 -0.163 3.798 3.960 0.000 0.000 0.201 57 G HA3 -0.163 3.798 3.960 0.000 0.000 0.201 57 G C -0.280 174.646 174.900 0.043 0.000 1.000 57 G CA 0.069 45.187 45.100 0.029 0.000 0.680 57 G HN 1.394 nan 8.290 nan 0.000 0.514 58 I N -0.041 120.565 120.570 0.060 0.000 2.509 58 I HA 0.694 4.864 4.170 0.000 0.000 0.293 58 I C -2.004 174.205 176.117 0.154 0.000 1.020 58 I CA -2.765 58.601 61.300 0.109 0.000 1.088 58 I CB 1.768 39.815 38.000 0.079 0.000 1.267 58 I HN -0.087 nan 8.210 nan 0.000 0.430 59 P HA 0.055 nan 4.420 nan 0.000 0.266 59 P C 0.043 177.402 177.300 0.098 0.000 1.180 59 P CA 0.125 63.302 63.100 0.129 0.000 0.765 59 P CB 0.524 32.268 31.700 0.075 0.000 0.806 60 S N 1.145 116.853 115.700 0.013 0.000 2.603 60 S HA 0.023 4.493 4.470 0.000 0.000 0.220 60 S C 1.439 176.001 174.600 -0.062 0.000 0.967 60 S CA 0.301 58.500 58.200 -0.002 0.000 0.920 60 S CB -0.293 62.903 63.200 -0.007 0.000 0.773 60 S HN 0.389 nan 8.310 nan 0.000 0.529 61 R N 0.241 120.642 120.500 -0.164 0.000 2.161 61 R HA 0.169 4.510 4.340 0.000 0.000 0.213 61 R C -0.187 175.888 176.300 -0.376 0.000 1.055 61 R CA 0.494 56.403 56.100 -0.318 0.000 0.996 61 R CB -0.019 29.995 30.300 -0.477 0.000 0.901 61 R HN 0.305 nan 8.270 nan 0.000 0.456 62 F N 0.263 120.183 119.950 -0.049 0.000 2.412 62 F HA 0.204 4.731 4.527 0.000 0.000 0.348 62 F C 0.624 176.385 175.800 -0.066 0.000 1.102 62 F CA -0.022 57.934 58.000 -0.074 0.000 1.196 62 F CB 1.364 40.332 39.000 -0.053 0.000 1.144 62 F HN -0.154 nan 8.300 nan 0.000 0.541 63 S N 2.019 117.782 115.700 0.105 0.000 2.536 63 S HA 0.819 5.289 4.470 0.000 0.000 0.271 63 S C -0.676 173.928 174.600 0.006 0.000 1.134 63 S CA -0.474 57.751 58.200 0.041 0.000 0.897 63 S CB 1.521 64.726 63.200 0.008 0.000 1.094 63 S HN 0.950 nan 8.310 nan 0.000 0.473 64 G N 1.402 110.229 108.800 0.044 0.000 2.612 64 G HA2 0.779 4.739 3.960 0.000 0.000 0.298 64 G HA3 0.779 4.739 3.960 0.000 0.000 0.298 64 G C -0.868 174.117 174.900 0.142 0.000 1.336 64 G CA -0.218 44.935 45.100 0.089 0.000 0.953 64 G HN 1.485 nan 8.290 nan 0.000 0.482 65 S N -1.076 114.752 115.700 0.213 0.000 2.661 65 S HA 0.946 5.416 4.470 0.000 0.000 0.268 65 S C 0.010 174.796 174.600 0.310 0.000 1.162 65 S CA 0.280 58.602 58.200 0.202 0.000 0.817 65 S CB 1.429 64.702 63.200 0.121 0.000 1.141 65 S HN 2.755 nan 8.310 nan 0.000 0.477 66 G N -0.197 108.733 108.800 0.217 0.000 2.525 66 G HA2 0.474 4.434 3.960 0.000 0.000 0.685 66 G HA3 0.474 4.434 3.960 0.000 0.000 0.685 66 G C -0.455 174.534 174.900 0.148 0.000 1.290 66 G CA 0.111 45.282 45.100 0.119 0.000 0.915 66 G HN 2.781 nan 8.290 nan 0.000 0.548 67 S N -1.423 114.106 115.700 -0.286 0.000 2.798 67 S HA 0.804 5.275 4.470 0.000 0.000 0.291 67 S C 0.773 175.127 174.600 -0.409 0.000 0.894 67 S CA 0.711 58.786 58.200 -0.207 0.000 0.838 67 S CB 0.875 64.120 63.200 0.076 0.000 1.047 67 S HN 3.458 nan 8.310 nan 0.000 0.482 68 G N 1.868 110.457 108.800 -0.353 0.000 2.785 68 G HA2 -0.032 3.929 3.960 0.000 0.000 0.218 68 G HA3 -0.032 3.929 3.960 0.000 0.000 0.218 68 G C 0.549 175.263 174.900 -0.310 0.000 1.251 68 G CA 0.772 45.735 45.100 -0.229 0.000 1.129 68 G HN 1.582 nan 8.290 nan 0.000 0.573 69 T N 1.052 115.434 114.554 -0.288 0.000 3.045 69 T HA 0.249 4.600 4.350 0.000 0.000 0.239 69 T C 0.287 174.851 174.700 -0.227 0.000 1.008 69 T CA 0.888 62.883 62.100 -0.175 0.000 1.143 69 T CB -0.086 68.745 68.868 -0.061 0.000 0.894 69 T HN 0.414 nan 8.240 nan 0.000 0.451 70 D N 1.393 121.638 120.400 -0.257 0.000 2.346 70 D HA 0.267 4.907 4.640 0.000 0.000 0.260 70 D C -1.153 174.995 176.300 -0.254 0.000 1.252 70 D CA 0.438 54.350 54.000 -0.146 0.000 0.895 70 D CB 0.151 40.902 40.800 -0.082 0.000 1.097 70 D HN 0.279 nan 8.370 nan 0.000 0.489 71 F N 0.705 120.727 119.950 0.120 0.000 2.529 71 F HA 0.287 4.814 4.527 0.000 0.000 0.320 71 F C 0.725 176.704 175.800 0.300 0.000 1.118 71 F CA -0.754 57.358 58.000 0.187 0.000 0.915 71 F CB 2.303 41.397 39.000 0.156 0.000 1.161 71 F HN 0.035 nan 8.300 nan 0.000 0.445 72 T N 2.192 117.058 114.554 0.519 0.000 2.903 72 T HA 0.726 5.077 4.350 0.000 0.000 0.299 72 T C -1.807 172.998 174.700 0.174 0.000 1.093 72 T CA -0.797 61.514 62.100 0.353 0.000 1.002 72 T CB 1.829 70.794 68.868 0.161 0.000 1.127 72 T HN 0.606 nan 8.240 nan 0.000 0.488 73 L N 2.454 123.539 121.223 -0.231 0.000 2.376 73 L HA 0.816 5.157 4.340 0.000 0.000 0.275 73 L C -0.533 176.123 176.870 -0.357 0.000 0.987 73 L CA -0.234 54.265 54.840 -0.569 0.000 0.828 73 L CB 2.153 43.224 42.059 -1.647 0.000 1.249 73 L HN 0.931 nan 8.230 nan 0.000 0.409 74 S N 5.165 120.752 115.700 -0.188 0.000 2.454 74 S HA 0.720 5.190 4.470 0.000 0.000 0.306 74 S C -0.339 174.187 174.600 -0.123 0.000 1.100 74 S CA -0.678 57.438 58.200 -0.140 0.000 1.087 74 S CB 1.081 64.228 63.200 -0.089 0.000 1.019 74 S HN 0.592 nan 8.310 nan 0.000 0.480 75 I N 3.324 123.790 120.570 -0.174 0.000 2.307 75 I HA 0.318 4.488 4.170 0.000 0.000 0.289 75 I C 0.188 176.162 176.117 -0.237 0.000 1.021 75 I CA -0.500 60.627 61.300 -0.287 0.000 1.224 75 I CB 0.637 38.475 38.000 -0.271 0.000 1.376 75 I HN 0.672 nan 8.210 nan 0.000 0.470 76 N N 4.889 123.436 118.700 -0.255 0.000 2.425 76 N HA 0.054 4.795 4.740 0.000 0.000 0.268 76 N C 0.093 175.499 175.510 -0.173 0.000 0.991 76 N CA 0.313 53.259 53.050 -0.173 0.000 0.931 76 N CB 1.264 39.669 38.487 -0.137 0.000 1.130 76 N HN 0.754 nan 8.380 nan 0.000 0.493 77 S N 2.200 117.825 115.700 -0.125 0.000 3.866 77 S HA -0.172 4.298 4.470 0.000 0.000 0.427 77 S C 0.108 174.635 174.600 -0.123 0.000 0.891 77 S CA 0.413 58.550 58.200 -0.104 0.000 1.275 77 S CB -2.142 61.002 63.200 -0.094 0.000 0.872 77 S HN 0.607 nan 8.310 nan 0.000 0.562 78 V N 0.744 120.588 119.914 -0.116 0.000 3.209 78 V HA 0.490 4.610 4.120 0.000 0.000 0.305 78 V C 0.416 176.469 176.094 -0.068 0.000 1.127 78 V CA 0.757 62.993 62.300 -0.106 0.000 1.235 78 V CB 0.927 32.707 31.823 -0.072 0.000 0.987 78 V HN 0.739 nan 8.190 nan 0.000 0.499 79 E N 1.959 122.132 120.200 -0.044 0.000 2.317 79 E HA 0.314 4.664 4.350 0.000 0.000 0.270 79 E C 0.851 177.472 176.600 0.036 0.000 0.885 79 E CA 0.008 56.401 56.400 -0.012 0.000 0.760 79 E CB 2.123 31.813 29.700 -0.017 0.000 1.227 79 E HN 0.927 nan 8.360 nan 0.000 0.434 80 T N -1.344 113.230 114.554 0.034 0.000 2.822 80 T HA -0.260 4.090 4.350 0.000 0.000 0.270 80 T C 1.303 176.090 174.700 0.146 0.000 1.064 80 T CA 1.684 63.819 62.100 0.058 0.000 1.131 80 T CB -0.172 68.701 68.868 0.008 0.000 0.858 80 T HN 0.667 nan 8.240 nan 0.000 0.483 81 E N 1.099 121.369 120.200 0.118 0.000 2.494 81 E HA -0.045 4.305 4.350 0.000 0.000 0.193 81 E C 0.274 176.954 176.600 0.134 0.000 1.074 81 E CA 0.269 56.753 56.400 0.140 0.000 0.867 81 E CB -0.115 29.638 29.700 0.088 0.000 0.924 81 E HN 0.379 nan 8.360 nan 0.000 0.502 82 D N 0.965 121.464 120.400 0.164 0.000 2.424 82 D HA 0.082 4.722 4.640 0.000 0.000 0.220 82 D C -0.184 176.247 176.300 0.217 0.000 1.150 82 D CA -0.240 53.883 54.000 0.205 0.000 0.831 82 D CB -0.173 40.750 40.800 0.204 0.000 0.981 82 D HN 0.317 nan 8.370 nan 0.000 0.500 83 F N 0.779 120.787 119.950 0.098 0.000 2.412 83 F HA 0.611 5.138 4.527 0.000 0.000 0.348 83 F C 0.652 176.487 175.800 0.058 0.000 1.102 83 F CA -0.323 57.725 58.000 0.079 0.000 1.196 83 F CB 1.023 40.029 39.000 0.011 0.000 1.144 83 F HN -0.019 nan 8.300 nan 0.000 0.541 84 G N 3.725 112.359 108.800 -0.277 0.000 2.345 84 G HA2 0.334 4.294 3.960 0.000 0.000 0.285 84 G HA3 0.334 4.294 3.960 0.000 0.000 0.285 84 G C -2.166 172.616 174.900 -0.196 0.000 1.297 84 G CA -0.923 43.877 45.100 -0.500 0.000 0.875 84 G HN 0.933 nan 8.290 nan 0.000 0.506 85 M N -0.239 119.110 119.600 -0.418 0.000 2.535 85 M HA 0.790 5.271 4.480 0.000 0.000 0.314 85 M C -1.844 173.998 176.300 -0.763 0.000 1.153 85 M CA -0.750 54.312 55.300 -0.397 0.000 0.924 85 M CB 2.120 34.469 32.600 -0.418 0.000 1.710 85 M HN 0.536 nan 8.290 nan 0.000 0.451 86 Y N 3.168 123.177 120.300 -0.485 0.000 2.338 86 Y HA 0.598 5.148 4.550 0.000 0.000 0.333 86 Y C -1.249 174.525 175.900 -0.209 0.000 0.968 86 Y CA -0.741 57.190 58.100 -0.281 0.000 1.123 86 Y CB 1.079 39.510 38.460 -0.048 0.000 1.165 86 Y HN 0.472 nan 8.280 nan 0.000 0.452 87 F N 1.591 121.761 119.950 0.366 0.000 2.594 87 F HA 0.772 5.300 4.527 0.000 0.000 0.335 87 F C 0.132 176.083 175.800 0.253 0.000 1.058 87 F CA -1.571 56.589 58.000 0.267 0.000 0.981 87 F CB 1.067 40.142 39.000 0.125 0.000 1.289 87 F HN 0.489 nan 8.300 nan 0.000 0.490 88 c N 0.169 118.897 118.600 0.214 0.000 2.719 88 c HA 0.885 5.455 4.570 0.000 0.000 0.327 88 c C -0.926 173.102 174.090 -0.104 0.000 1.238 88 c CA -0.722 55.424 56.329 -0.305 0.000 1.727 88 c CB 1.430 43.419 42.510 -0.869 0.000 2.256 88 c HN 0.937 nan 8.230 nan 0.000 0.489 89 Q N 1.358 120.970 119.800 -0.314 0.000 2.281 89 Q HA 0.502 4.842 4.340 0.000 0.000 0.263 89 Q C -1.323 174.342 176.000 -0.558 0.000 0.989 89 Q CA -0.139 55.353 55.803 -0.519 0.000 0.852 89 Q CB 2.016 30.308 28.738 -0.743 0.000 1.337 89 Q HN 0.914 nan 8.270 nan 0.000 0.418 90 Q N 1.406 120.929 119.800 -0.461 0.000 2.199 90 Q HA 0.574 4.914 4.340 0.000 0.000 0.232 90 Q C -0.035 175.686 176.000 -0.464 0.000 0.969 90 Q CA -0.017 55.579 55.803 -0.344 0.000 0.925 90 Q CB 1.596 30.230 28.738 -0.172 0.000 1.198 90 Q HN 0.614 nan 8.270 nan 0.000 0.494 91 S N -1.109 114.357 115.700 -0.390 0.000 3.067 91 S HA 0.147 4.617 4.470 0.000 0.000 0.253 91 S C 0.383 174.916 174.600 -0.110 0.000 0.942 91 S CA 0.026 57.770 58.200 -0.761 0.000 1.197 91 S CB -0.476 62.171 63.200 -0.922 0.000 1.143 91 S HN 0.664 nan 8.310 nan 0.000 0.638 92 N N 1.958 120.675 118.700 0.030 0.000 2.135 92 N HA 0.078 4.818 4.740 0.000 0.000 0.186 92 N C 0.160 175.796 175.510 0.210 0.000 1.027 92 N CA 1.363 54.490 53.050 0.129 0.000 0.849 92 N CB 0.284 38.833 38.487 0.104 0.000 1.002 92 N HN 0.439 nan 8.380 nan 0.000 0.425 93 S N -1.618 114.223 115.700 0.235 0.000 2.599 93 S HA 0.283 4.753 4.470 0.000 0.000 0.294 93 S C -1.702 173.109 174.600 0.352 0.000 1.094 93 S CA -0.810 57.544 58.200 0.257 0.000 0.931 93 S CB 1.400 64.684 63.200 0.141 0.000 1.093 93 S HN 0.242 nan 8.310 nan 0.000 0.488 94 W N 3.780 125.099 121.300 0.031 0.000 2.433 94 W HA 0.430 5.090 4.660 0.000 0.000 0.315 94 W C -2.650 173.828 176.519 -0.068 0.000 1.087 94 W CA -1.868 55.412 57.345 -0.108 0.000 1.205 94 W CB 0.944 30.291 29.460 -0.188 0.000 1.288 94 W HN 0.479 nan 8.180 nan 0.000 0.504 95 P HA 0.163 nan 4.420 nan 0.000 0.281 95 P C -1.210 175.760 177.300 -0.551 0.000 1.249 95 P CA -0.191 62.163 63.100 -1.243 0.000 0.810 95 P CB 0.746 31.773 31.700 -1.122 0.000 1.008 96 Y N 0.760 120.644 120.300 -0.692 0.000 2.569 96 Y HA 0.207 4.757 4.550 0.000 0.000 0.332 96 Y C 1.316 176.905 175.900 -0.518 0.000 1.120 96 Y CA -0.342 57.501 58.100 -0.427 0.000 1.416 96 Y CB -0.759 37.510 38.460 -0.317 0.000 1.210 96 Y HN 0.268 nan 8.280 nan 0.000 0.528 97 T N 1.538 115.909 114.554 -0.304 0.000 2.855 97 T HA 0.712 5.062 4.350 0.000 0.000 0.281 97 T C -0.533 173.926 174.700 -0.401 0.000 1.007 97 T CA -0.813 61.107 62.100 -0.301 0.000 1.009 97 T CB 1.126 69.893 68.868 -0.169 0.000 0.983 97 T HN 0.189 nan 8.240 nan 0.000 0.455 98 F N 0.635 120.491 119.950 -0.157 0.000 2.408 98 F HA 0.661 5.188 4.527 0.000 0.000 0.325 98 F C 1.341 177.073 175.800 -0.113 0.000 1.082 98 F CA -0.483 57.416 58.000 -0.167 0.000 1.032 98 F CB 1.175 40.014 39.000 -0.268 0.000 1.259 98 F HN 0.920 nan 8.300 nan 0.000 0.503 99 G N -0.220 108.691 108.800 0.185 0.000 2.477 99 G HA2 0.402 4.362 3.960 0.000 0.000 0.304 99 G HA3 0.402 4.362 3.960 0.000 0.000 0.304 99 G C 0.929 175.954 174.900 0.208 0.000 1.175 99 G CA -0.337 44.859 45.100 0.160 0.000 0.907 99 G HN 0.910 nan 8.290 nan 0.000 0.509 100 G N -0.599 108.309 108.800 0.181 0.000 2.517 100 G HA2 0.343 4.303 3.960 0.000 0.000 0.222 100 G HA3 0.343 4.303 3.960 0.000 0.000 0.222 100 G C 1.161 176.247 174.900 0.310 0.000 1.109 100 G CA 1.176 46.385 45.100 0.182 0.000 0.746 100 G HN 2.125 nan 8.290 nan 0.000 0.576 101 G N -2.768 106.301 108.800 0.448 0.000 2.707 101 G HA2 0.238 4.198 3.960 0.000 0.000 0.686 101 G HA3 0.238 4.198 3.960 0.000 0.000 0.686 101 G C -0.538 174.488 174.900 0.210 0.000 1.315 101 G CA -0.229 45.139 45.100 0.447 0.000 0.832 101 G HN 0.891 nan 8.290 nan 0.000 0.573 102 T N 0.635 115.252 114.554 0.105 0.000 3.335 102 T HA 0.404 4.754 4.350 0.000 0.000 0.321 102 T C -0.184 174.585 174.700 0.115 0.000 0.960 102 T CA -0.595 61.577 62.100 0.120 0.000 1.034 102 T CB 1.335 70.282 68.868 0.131 0.000 1.040 102 T HN 0.737 nan 8.240 nan 0.000 0.454 103 K N 4.258 124.724 120.400 0.109 0.000 2.273 103 K HA 0.437 4.758 4.320 0.000 0.000 0.287 103 K C -0.262 176.429 176.600 0.152 0.000 1.089 103 K CA -0.558 55.807 56.287 0.130 0.000 0.909 103 K CB 0.328 32.906 32.500 0.130 0.000 1.123 103 K HN 0.538 nan 8.250 nan 0.000 0.473 104 L N 4.858 126.195 121.223 0.191 0.000 2.278 104 L HA 0.259 4.599 4.340 0.000 0.000 0.287 104 L C -0.720 176.277 176.870 0.211 0.000 1.072 104 L CA -0.195 54.740 54.840 0.159 0.000 0.819 104 L CB 0.554 42.678 42.059 0.109 0.000 1.176 104 L HN 0.664 nan 8.230 nan 0.000 0.435 105 E N 5.834 126.142 120.200 0.179 0.000 2.191 105 E HA 0.392 4.742 4.350 0.000 0.000 0.274 105 E C -0.848 175.836 176.600 0.140 0.000 0.948 105 E CA -0.935 55.580 56.400 0.192 0.000 0.802 105 E CB 2.548 32.385 29.700 0.228 0.000 1.137 105 E HN 0.496 nan 8.360 nan 0.000 0.397 106 I N 2.565 123.185 120.570 0.084 0.000 2.304 106 I HA 0.106 4.276 4.170 0.000 0.000 0.291 106 I C 0.408 176.477 176.117 -0.081 0.000 1.018 106 I CA -0.420 60.884 61.300 0.006 0.000 1.260 106 I CB 0.760 38.744 38.000 -0.027 0.000 1.390 106 I HN 0.340 nan 8.210 nan 0.000 0.475 107 K N 7.003 127.399 120.400 -0.007 0.000 2.336 107 K HA 0.098 4.418 4.320 0.000 0.000 0.290 107 K C 0.560 177.072 176.600 -0.148 0.000 1.067 107 K CA -0.039 56.260 56.287 0.020 0.000 0.962 107 K CB 0.863 33.435 32.500 0.121 0.000 1.008 107 K HN 0.550 nan 8.250 nan 0.000 0.467 108 R N 1.686 121.895 120.500 -0.484 0.000 2.562 108 R HA 0.435 4.775 4.340 0.000 0.000 0.217 108 R C -0.409 175.846 176.300 -0.074 0.000 1.234 108 R CA -0.316 55.541 56.100 -0.404 0.000 1.027 108 R CB 0.613 30.492 30.300 -0.700 0.000 1.525 108 R HN 0.597 nan 8.270 nan 0.000 0.527 109 A N 0.426 123.250 122.820 0.007 0.000 2.322 109 A HA 0.343 4.663 4.320 0.000 0.000 0.327 109 A C -1.331 176.388 177.584 0.225 0.000 1.134 109 A CA -0.672 51.430 52.037 0.109 0.000 0.831 109 A CB 0.984 20.017 19.000 0.056 0.000 1.288 109 A HN 0.682 nan 8.150 nan 0.000 0.472 110 D N 0.630 121.154 120.400 0.206 0.000 2.383 110 D HA 0.488 5.128 4.640 0.000 0.000 0.252 110 D C 0.068 176.496 176.300 0.214 0.000 1.166 110 D CA 1.290 55.430 54.000 0.234 0.000 0.879 110 D CB 1.029 41.908 40.800 0.132 0.000 1.164 110 D HN 0.771 nan 8.370 nan 0.000 0.462 111 A N 1.520 124.518 122.820 0.297 0.000 2.475 111 A HA 0.800 5.120 4.320 0.000 0.000 0.301 111 A C -0.889 176.879 177.584 0.307 0.000 1.059 111 A CA -0.756 51.426 52.037 0.243 0.000 0.710 111 A CB 1.623 20.741 19.000 0.197 0.000 1.288 111 A HN 0.563 nan 8.150 nan 0.000 0.408 112 A N 2.559 125.502 122.820 0.205 0.000 2.312 112 A HA 0.864 5.184 4.320 0.000 0.000 0.328 112 A C -2.455 175.161 177.584 0.052 0.000 1.158 112 A CA -1.763 50.363 52.037 0.149 0.000 0.821 112 A CB 0.025 19.089 19.000 0.107 0.000 1.170 112 A HN 0.618 nan 8.150 nan 0.000 0.490 113 P HA 0.196 nan 4.420 nan 0.000 0.270 113 P C -0.439 176.835 177.300 -0.043 0.000 1.227 113 P CA 0.226 63.249 63.100 -0.129 0.000 0.788 113 P CB 0.409 31.850 31.700 -0.432 0.000 0.926 114 T N 0.486 115.036 114.554 -0.006 0.000 3.141 114 T HA 0.265 4.615 4.350 0.000 0.000 0.377 114 T C 0.010 174.727 174.700 0.028 0.000 1.258 114 T CA -0.441 61.669 62.100 0.016 0.000 1.263 114 T CB 0.019 68.911 68.868 0.039 0.000 1.066 114 T HN 0.065 nan 8.240 nan 0.000 0.546 115 V N 2.508 122.415 119.914 -0.012 0.000 2.843 115 V HA 0.493 4.614 4.120 0.000 0.000 0.305 115 V C 0.503 176.623 176.094 0.044 0.000 1.065 115 V CA -0.028 62.266 62.300 -0.010 0.000 1.116 115 V CB 1.120 32.892 31.823 -0.084 0.000 0.968 115 V HN 0.859 nan 8.190 nan 0.000 0.487 116 S N 3.571 119.334 115.700 0.105 0.000 2.562 116 S HA 0.612 5.082 4.470 0.000 0.000 0.274 116 S C -0.738 173.951 174.600 0.148 0.000 1.160 116 S CA -0.423 57.857 58.200 0.134 0.000 0.933 116 S CB 1.796 65.207 63.200 0.351 0.000 1.100 116 S HN 0.653 nan 8.310 nan 0.000 0.468 117 I N 2.177 122.696 120.570 -0.085 0.000 2.863 117 I HA 0.792 4.962 4.170 0.000 0.000 0.311 117 I C -1.877 174.010 176.117 -0.384 0.000 1.026 117 I CA -1.100 60.201 61.300 0.002 0.000 1.077 117 I CB 1.304 39.378 38.000 0.124 0.000 1.262 117 I HN 0.693 nan 8.210 nan 0.000 0.461 118 F N 4.782 124.680 119.950 -0.087 0.000 2.722 118 F HA 0.356 4.883 4.527 0.000 0.000 0.336 118 F C -2.466 173.177 175.800 -0.261 0.000 1.216 118 F CA -1.478 56.417 58.000 -0.175 0.000 1.065 118 F CB 1.158 40.100 39.000 -0.098 0.000 1.325 118 F HN 0.209 nan 8.300 nan 0.000 0.524 119 P HA 0.212 nan 4.420 nan 0.000 0.272 119 P C -2.578 174.623 177.300 -0.164 0.000 1.230 119 P CA -1.389 61.518 63.100 -0.322 0.000 0.788 119 P CB -0.052 31.344 31.700 -0.507 0.000 0.949 120 P HA -0.066 nan 4.420 nan 0.000 0.259 120 P C 0.244 177.460 177.300 -0.140 0.000 1.163 120 P CA 0.543 63.479 63.100 -0.273 0.000 0.760 120 P CB -0.219 31.155 31.700 -0.544 0.000 0.762 121 S N 2.036 117.678 115.700 -0.097 0.000 2.576 121 S HA 0.055 4.525 4.470 0.000 0.000 0.272 121 S C 1.363 175.942 174.600 -0.034 0.000 1.352 121 S CA 0.065 58.238 58.200 -0.044 0.000 1.021 121 S CB 0.147 63.327 63.200 -0.034 0.000 0.887 121 S HN 0.386 nan 8.310 nan 0.000 0.542 122 S N 2.388 118.084 115.700 -0.006 0.000 2.414 122 S HA -0.216 4.254 4.470 0.000 0.000 0.225 122 S C 2.023 176.624 174.600 0.001 0.000 1.041 122 S CA 1.500 59.706 58.200 0.010 0.000 1.114 122 S CB -0.879 62.331 63.200 0.017 0.000 1.064 122 S HN 0.961 nan 8.310 nan 0.000 0.420 123 E N 1.657 121.855 120.200 -0.003 0.000 2.284 123 E HA -0.274 4.076 4.350 0.000 0.000 0.200 123 E C 1.888 178.478 176.600 -0.016 0.000 1.008 123 E CA 1.287 57.683 56.400 -0.006 0.000 0.829 123 E CB -0.479 29.216 29.700 -0.007 0.000 0.744 123 E HN 0.721 nan 8.360 nan 0.000 0.491 124 Q N 0.445 120.227 119.800 -0.031 0.000 2.354 124 Q HA 0.043 4.383 4.340 0.000 0.000 0.203 124 Q C 2.323 178.293 176.000 -0.050 0.000 0.933 124 Q CA 0.092 55.865 55.803 -0.049 0.000 0.901 124 Q CB 0.164 28.856 28.738 -0.077 0.000 1.007 124 Q HN 0.343 nan 8.270 nan 0.000 0.495 125 L N 0.138 121.339 121.223 -0.035 0.000 2.109 125 L HA -0.125 4.215 4.340 0.000 0.000 0.207 125 L C 2.329 179.203 176.870 0.006 0.000 1.086 125 L CA 1.394 56.227 54.840 -0.011 0.000 0.760 125 L CB -0.497 41.580 42.059 0.031 0.000 0.910 125 L HN 0.241 nan 8.230 nan 0.000 0.437 126 T N -1.067 113.491 114.554 0.006 0.000 2.624 126 T HA -0.305 4.045 4.350 0.000 0.000 0.268 126 T C 2.072 176.774 174.700 0.003 0.000 1.041 126 T CA 1.880 63.985 62.100 0.008 0.000 1.159 126 T CB -0.556 68.315 68.868 0.005 0.000 0.863 126 T HN 0.418 nan 8.240 nan 0.000 0.434 127 S N 0.868 116.564 115.700 -0.007 0.000 2.372 127 S HA -0.021 4.449 4.470 0.000 0.000 0.227 127 S C 1.788 176.385 174.600 -0.006 0.000 1.044 127 S CA 2.092 60.286 58.200 -0.009 0.000 1.050 127 S CB -0.781 62.408 63.200 -0.019 0.000 0.901 127 S HN 1.125 nan 8.310 nan 0.000 0.447 128 G N -0.694 108.101 108.800 -0.008 0.000 2.174 128 G HA2 0.127 4.087 3.960 0.000 0.000 0.140 128 G HA3 0.127 4.087 3.960 0.000 0.000 0.140 128 G C 0.262 175.153 174.900 -0.016 0.000 1.031 128 G CA 0.047 45.148 45.100 0.001 0.000 0.728 128 G HN 0.964 nan 8.290 nan 0.000 0.496 129 G N -0.792 107.985 108.800 -0.038 0.000 2.537 129 G HA2 0.893 4.853 3.960 0.000 0.000 0.297 129 G HA3 0.893 4.853 3.960 0.000 0.000 0.297 129 G C 0.133 174.958 174.900 -0.126 0.000 1.310 129 G CA -0.016 45.041 45.100 -0.073 0.000 1.027 129 G HN 1.866 nan 8.290 nan 0.000 0.505 130 A N -0.664 122.039 122.820 -0.195 0.000 1.476 130 A HA 0.488 4.808 4.320 0.000 0.000 0.244 130 A C -0.485 176.876 177.584 -0.370 0.000 1.127 130 A CA -0.411 51.407 52.037 -0.365 0.000 0.900 130 A CB -0.025 18.662 19.000 -0.522 0.000 0.969 130 A HN 0.896 nan 8.150 nan 0.000 0.390 131 S N 1.425 116.935 115.700 -0.317 0.000 2.448 131 S HA 0.555 5.025 4.470 0.000 0.000 0.320 131 S C 0.365 174.789 174.600 -0.293 0.000 1.071 131 S CA -0.127 57.903 58.200 -0.283 0.000 1.113 131 S CB 1.180 64.262 63.200 -0.197 0.000 0.972 131 S HN 1.849 nan 8.310 nan 0.000 0.465 132 V N 3.164 122.862 119.914 -0.360 0.000 2.567 132 V HA 0.813 4.933 4.120 0.000 0.000 0.289 132 V C -0.404 175.567 176.094 -0.205 0.000 1.049 132 V CA -0.313 61.827 62.300 -0.266 0.000 0.969 132 V CB 1.231 32.861 31.823 -0.321 0.000 0.995 132 V HN 0.476 nan 8.190 nan 0.000 0.471 133 V N 4.331 124.238 119.914 -0.012 0.000 2.735 133 V HA 0.554 4.674 4.120 0.000 0.000 0.310 133 V C -0.318 175.847 176.094 0.118 0.000 1.061 133 V CA -0.442 61.814 62.300 -0.073 0.000 0.913 133 V CB 1.727 33.329 31.823 -0.369 0.000 1.005 133 V HN 1.193 nan 8.190 nan 0.000 0.428 134 c N 4.973 123.600 118.600 0.044 0.000 2.381 134 c HA 0.657 5.227 4.570 0.000 0.000 0.328 134 c C -0.658 173.389 174.090 -0.072 0.000 1.190 134 c CA -0.673 55.684 56.329 0.046 0.000 1.369 134 c CB -0.345 42.175 42.510 0.016 0.000 2.029 134 c HN 0.789 nan 8.230 nan 0.000 0.448 135 F N 6.206 126.260 119.950 0.173 0.000 2.385 135 F HA 0.472 4.999 4.527 0.000 0.000 0.360 135 F C 0.413 176.242 175.800 0.047 0.000 1.122 135 F CA -0.590 57.475 58.000 0.108 0.000 1.090 135 F CB 0.999 40.092 39.000 0.155 0.000 1.150 135 F HN 0.344 nan 8.300 nan 0.000 0.472 136 L N 4.394 125.735 121.223 0.197 0.000 2.709 136 L HA 0.306 4.647 4.340 0.000 0.000 0.236 136 L C -0.332 176.649 176.870 0.184 0.000 1.266 136 L CA -0.542 54.331 54.840 0.054 0.000 0.987 136 L CB -0.399 41.573 42.059 -0.146 0.000 1.306 136 L HN 0.514 nan 8.230 nan 0.000 0.467 137 N N 1.746 120.550 118.700 0.173 0.000 2.503 137 N HA 0.136 4.876 4.740 0.000 0.000 0.267 137 N C 0.145 175.771 175.510 0.193 0.000 1.214 137 N CA -0.088 53.057 53.050 0.158 0.000 0.959 137 N CB 0.413 38.937 38.487 0.062 0.000 1.142 137 N HN 0.284 nan 8.380 nan 0.000 0.455 138 N N 0.527 119.313 118.700 0.143 0.000 2.641 138 N HA -0.213 4.527 4.740 0.000 0.000 0.267 138 N C -0.839 174.793 175.510 0.203 0.000 1.087 138 N CA 0.766 53.877 53.050 0.102 0.000 0.731 138 N CB -1.463 37.058 38.487 0.057 0.000 0.886 138 N HN 0.477 nan 8.380 nan 0.000 0.547 139 F N -1.364 118.616 119.950 0.049 0.000 2.697 139 F HA 0.871 5.398 4.527 0.000 0.000 0.386 139 F C -0.198 175.790 175.800 0.313 0.000 1.154 139 F CA -1.286 56.738 58.000 0.039 0.000 1.108 139 F CB 1.235 40.060 39.000 -0.292 0.000 1.429 139 F HN 0.050 nan 8.300 nan 0.000 0.509 140 Y N 0.258 120.766 120.300 0.346 0.000 2.458 140 Y HA 0.304 4.854 4.550 0.000 0.000 0.330 140 Y C -3.160 173.056 175.900 0.528 0.000 1.292 140 Y CA -1.670 56.652 58.100 0.370 0.000 1.262 140 Y CB 1.746 40.346 38.460 0.233 0.000 1.324 140 Y HN 0.481 nan 8.280 nan 0.000 0.468 141 P HA 0.230 nan 4.420 nan 0.000 0.284 141 P C -0.042 177.225 177.300 -0.054 0.000 1.258 141 P CA -0.322 62.417 63.100 -0.601 0.000 0.824 141 P CB 2.009 33.341 31.700 -0.613 0.000 1.038 142 K N 0.908 121.134 120.400 -0.291 0.000 2.169 142 K HA -0.252 4.068 4.320 0.000 0.000 0.213 142 K C 0.225 176.942 176.600 0.195 0.000 1.050 142 K CA 1.866 57.901 56.287 -0.418 0.000 0.935 142 K CB -0.629 31.592 32.500 -0.466 0.000 0.722 142 K HN 0.544 nan 8.250 nan 0.000 0.468 143 D N -0.729 119.785 120.400 0.190 0.000 2.378 143 D HA 0.320 4.960 4.640 0.000 0.000 0.238 143 D C -0.331 176.214 176.300 0.408 0.000 1.180 143 D CA 0.943 55.121 54.000 0.297 0.000 0.895 143 D CB 0.537 41.410 40.800 0.122 0.000 1.192 143 D HN 0.239 nan 8.370 nan 0.000 0.438 144 I N 1.071 121.828 120.570 0.312 0.000 2.679 144 I HA -0.017 4.153 4.170 0.000 0.000 0.292 144 I C -1.845 174.305 176.117 0.055 0.000 1.698 144 I CA -0.496 60.877 61.300 0.122 0.000 1.117 144 I CB 0.443 38.327 38.000 -0.194 0.000 1.608 144 I HN 0.582 nan 8.210 nan 0.000 0.462 145 N N 6.863 125.569 118.700 0.011 0.000 2.399 145 N HA 0.768 5.509 4.740 0.000 0.000 0.295 145 N C -1.507 173.959 175.510 -0.072 0.000 1.048 145 N CA -0.780 52.277 53.050 0.012 0.000 0.886 145 N CB 2.415 40.927 38.487 0.043 0.000 1.185 145 N HN 0.137 nan 8.380 nan 0.000 0.487 146 V N 1.077 120.949 119.914 -0.069 0.000 2.409 146 V HA 0.434 4.554 4.120 0.000 0.000 0.291 146 V C -0.260 175.788 176.094 -0.077 0.000 1.020 146 V CA -0.815 61.405 62.300 -0.133 0.000 0.848 146 V CB 0.947 32.675 31.823 -0.158 0.000 0.990 146 V HN 0.710 nan 8.190 nan 0.000 0.430 147 K N 2.871 123.195 120.400 -0.127 0.000 2.295 147 K HA 0.609 4.929 4.320 0.000 0.000 0.239 147 K C -1.616 174.909 176.600 -0.125 0.000 0.991 147 K CA -0.656 55.610 56.287 -0.035 0.000 0.845 147 K CB 2.759 35.252 32.500 -0.011 0.000 1.197 147 K HN 0.581 nan 8.250 nan 0.000 0.441 148 W N 1.155 122.459 121.300 0.006 0.000 2.739 148 W HA 0.362 5.022 4.660 0.000 0.000 0.331 148 W C -0.410 176.118 176.519 0.015 0.000 1.049 148 W CA -0.572 56.785 57.345 0.020 0.000 1.234 148 W CB 1.843 31.321 29.460 0.030 0.000 1.404 148 W HN 0.225 nan 8.180 nan 0.000 0.477 149 K N 4.703 125.279 120.400 0.292 0.000 2.345 149 K HA 0.564 4.884 4.320 0.000 0.000 0.255 149 K C -0.670 176.031 176.600 0.168 0.000 0.934 149 K CA -1.000 55.374 56.287 0.146 0.000 0.801 149 K CB 2.163 34.685 32.500 0.038 0.000 1.137 149 K HN 0.508 nan 8.250 nan 0.000 0.424 150 I N -0.004 120.596 120.570 0.050 0.000 2.354 150 I HA 0.394 4.564 4.170 0.000 0.000 0.286 150 I C -0.510 175.407 176.117 -0.333 0.000 1.007 150 I CA -0.440 60.812 61.300 -0.079 0.000 1.167 150 I CB 0.699 38.736 38.000 0.063 0.000 1.320 150 I HN 0.594 nan 8.210 nan 0.000 0.458 151 D N 4.609 124.785 120.400 -0.373 0.000 3.765 151 D HA -0.201 4.439 4.640 0.000 0.000 0.174 151 D C 1.313 177.511 176.300 -0.171 0.000 1.131 151 D CA 1.834 55.666 54.000 -0.281 0.000 1.081 151 D CB -0.991 39.653 40.800 -0.261 0.000 0.584 151 D HN 0.771 nan 8.370 nan 0.000 0.662 152 G N -0.380 108.343 108.800 -0.128 0.000 2.587 152 G HA2 0.012 3.972 3.960 0.000 0.000 0.217 152 G HA3 0.012 3.972 3.960 0.000 0.000 0.217 152 G C 0.547 175.410 174.900 -0.062 0.000 1.240 152 G CA 2.044 47.095 45.100 -0.081 0.000 0.794 152 G HN 0.470 nan 8.290 nan 0.000 0.580 153 S N -0.499 115.165 115.700 -0.059 0.000 2.689 153 S HA 0.444 4.914 4.470 0.000 0.000 0.306 153 S C -0.360 174.233 174.600 -0.011 0.000 1.104 153 S CA -0.740 57.443 58.200 -0.029 0.000 0.973 153 S CB 2.064 65.251 63.200 -0.021 0.000 1.121 153 S HN 0.488 nan 8.310 nan 0.000 0.523 154 E N 0.460 120.671 120.200 0.018 0.000 2.721 154 E HA -0.156 4.194 4.350 0.000 0.000 0.284 154 E C 0.398 177.033 176.600 0.059 0.000 1.053 154 E CA 0.501 56.931 56.400 0.050 0.000 1.015 154 E CB 0.331 30.054 29.700 0.039 0.000 1.051 154 E HN 0.285 nan 8.360 nan 0.000 0.465 155 R N 0.770 121.328 120.500 0.098 0.000 1.929 155 R HA 0.188 4.529 4.340 0.000 0.000 0.125 155 R C 0.905 177.242 176.300 0.061 0.000 1.949 155 R CA 0.868 57.016 56.100 0.079 0.000 1.683 155 R CB -0.398 29.957 30.300 0.092 0.000 1.373 155 R HN 0.887 nan 8.270 nan 0.000 0.481 156 Q N -2.161 117.676 119.800 0.063 0.000 1.949 156 Q HA 0.129 4.469 4.340 0.000 0.000 0.409 156 Q C 0.335 176.361 176.000 0.044 0.000 0.414 156 Q CA -0.353 55.480 55.803 0.049 0.000 1.122 156 Q CB 0.088 28.846 28.738 0.033 0.000 0.689 156 Q HN 0.031 nan 8.270 nan 0.000 0.351 157 N N 0.129 118.846 118.700 0.027 0.000 2.409 157 N HA 0.162 4.903 4.740 0.000 0.000 0.174 157 N C 1.503 177.013 175.510 0.001 0.000 1.037 157 N CA 1.252 54.314 53.050 0.020 0.000 0.898 157 N CB -0.046 38.451 38.487 0.018 0.000 1.010 157 N HN 0.572 nan 8.380 nan 0.000 0.445 158 G N 0.233 109.022 108.800 -0.019 0.000 2.653 158 G HA2 -0.101 3.859 3.960 0.000 0.000 0.212 158 G HA3 -0.101 3.859 3.960 0.000 0.000 0.212 158 G C 0.611 175.460 174.900 -0.085 0.000 1.138 158 G CA 0.110 45.176 45.100 -0.055 0.000 0.782 158 G HN 0.159 nan 8.290 nan 0.000 0.535 159 V N 0.484 120.370 119.914 -0.048 0.000 2.843 159 V HA 0.449 4.569 4.120 0.000 0.000 0.305 159 V C -0.160 175.941 176.094 0.011 0.000 1.065 159 V CA -0.104 62.181 62.300 -0.026 0.000 1.116 159 V CB 1.620 33.489 31.823 0.078 0.000 0.968 159 V HN 0.257 nan 8.190 nan 0.000 0.487 160 L N 6.504 127.745 121.223 0.029 0.000 2.487 160 L HA 0.529 4.870 4.340 0.000 0.000 0.261 160 L C -0.562 176.366 176.870 0.096 0.000 1.223 160 L CA -0.368 54.505 54.840 0.054 0.000 0.883 160 L CB 0.813 42.874 42.059 0.004 0.000 1.065 160 L HN 0.576 nan 8.230 nan 0.000 0.488 161 N N 1.601 120.392 118.700 0.152 0.000 2.317 161 N HA 0.575 5.315 4.740 0.000 0.000 0.245 161 N C -0.424 175.219 175.510 0.223 0.000 1.294 161 N CA 0.036 53.201 53.050 0.192 0.000 0.924 161 N CB 1.184 39.846 38.487 0.291 0.000 1.186 161 N HN 0.536 nan 8.380 nan 0.000 0.495 162 S N -0.263 115.592 115.700 0.260 0.000 2.240 162 S HA 0.219 4.689 4.470 0.000 0.000 0.281 162 S C -1.678 173.102 174.600 0.299 0.000 0.842 162 S CA -0.701 57.679 58.200 0.300 0.000 0.942 162 S CB -0.512 62.800 63.200 0.187 0.000 1.241 162 S HN 0.418 nan 8.310 nan 0.000 0.407 163 W N 2.716 124.074 121.300 0.096 0.000 2.141 163 W HA 0.672 5.332 4.660 0.001 0.000 0.354 163 W C 1.184 177.755 176.519 0.087 0.000 1.297 163 W CA -0.232 57.171 57.345 0.096 0.000 1.380 163 W CB 0.097 29.598 29.460 0.068 0.000 1.168 163 W HN 0.620 nan 8.180 nan 0.000 0.639 164 T N -2.255 112.516 114.554 0.362 0.000 2.910 164 T HA 0.457 4.807 4.350 0.000 0.000 0.287 164 T C -0.538 174.320 174.700 0.262 0.000 1.050 164 T CA -1.074 61.156 62.100 0.217 0.000 1.011 164 T CB 1.597 70.520 68.868 0.092 0.000 1.195 164 T HN 0.347 nan 8.240 nan 0.000 0.540 165 D N 0.715 121.186 120.400 0.118 0.000 2.312 165 D HA 0.174 4.814 4.640 0.000 0.000 0.248 165 D C 0.220 176.422 176.300 -0.164 0.000 1.086 165 D CA -0.491 53.565 54.000 0.093 0.000 0.948 165 D CB 0.885 41.747 40.800 0.103 0.000 1.162 165 D HN 0.669 nan 8.370 nan 0.000 0.446 166 Q N 0.216 119.789 119.800 -0.379 0.000 2.394 166 Q HA -0.101 4.240 4.340 0.000 0.000 0.303 166 Q C -0.550 175.019 176.000 -0.720 0.000 1.117 166 Q CA 0.380 55.661 55.803 -0.871 0.000 0.966 166 Q CB 0.526 28.797 28.738 -0.779 0.000 1.275 166 Q HN 0.315 nan 8.270 nan 0.000 0.429 167 D N 0.013 120.013 120.400 -0.667 0.000 2.264 167 D HA 0.029 4.669 4.640 0.000 0.000 0.250 167 D C 0.292 176.298 176.300 -0.489 0.000 1.113 167 D CA 0.056 53.774 54.000 -0.470 0.000 0.871 167 D CB 1.116 41.717 40.800 -0.332 0.000 1.167 167 D HN 0.487 nan 8.370 nan 0.000 0.447 168 S N 3.095 118.615 115.700 -0.300 0.000 2.805 168 S HA -0.031 4.440 4.470 0.000 0.000 0.230 168 S C 0.844 175.388 174.600 -0.093 0.000 0.968 168 S CA 0.437 58.564 58.200 -0.121 0.000 0.976 168 S CB -0.109 63.141 63.200 0.082 0.000 0.787 168 S HN 0.293 nan 8.310 nan 0.000 0.533 169 K N 1.198 121.504 120.400 -0.157 0.000 3.233 169 K HA 0.287 4.607 4.320 0.000 0.000 0.241 169 K C 0.289 176.810 176.600 -0.131 0.000 1.172 169 K CA 0.106 56.327 56.287 -0.110 0.000 1.272 169 K CB -0.864 31.579 32.500 -0.094 0.000 1.914 169 K HN 0.245 nan 8.250 nan 0.000 0.454 170 D N 1.699 122.006 120.400 -0.156 0.000 3.035 170 D HA 0.126 4.766 4.640 0.000 0.000 0.290 170 D C -0.767 175.387 176.300 -0.244 0.000 1.360 170 D CA -0.070 53.832 54.000 -0.163 0.000 0.862 170 D CB -0.007 40.728 40.800 -0.109 0.000 1.078 170 D HN 0.287 nan 8.370 nan 0.000 0.487 171 S N -0.804 114.698 115.700 -0.331 0.000 3.350 171 S HA -0.234 4.237 4.470 0.000 0.000 0.341 171 S C 0.823 175.145 174.600 -0.463 0.000 1.176 171 S CA 1.274 59.199 58.200 -0.459 0.000 0.972 171 S CB -2.235 60.681 63.200 -0.473 0.000 0.953 171 S HN 0.638 nan 8.310 nan 0.000 0.565 172 T N -0.870 113.481 114.554 -0.338 0.000 2.828 172 T HA 0.571 4.921 4.350 0.000 0.000 0.290 172 T C 0.397 174.892 174.700 -0.342 0.000 1.019 172 T CA -0.170 61.807 62.100 -0.205 0.000 1.031 172 T CB 0.528 69.330 68.868 -0.109 0.000 1.001 172 T HN 0.248 nan 8.240 nan 0.000 0.531 173 Y N 0.947 121.111 120.300 -0.228 0.000 3.203 173 Y HA 0.654 5.205 4.550 0.000 0.000 0.371 173 Y C 0.777 176.464 175.900 -0.356 0.000 1.249 173 Y CA -0.476 57.390 58.100 -0.389 0.000 1.040 173 Y CB 0.694 38.715 38.460 -0.732 0.000 1.244 173 Y HN 0.794 nan 8.280 nan 0.000 0.875 174 S N -0.092 115.449 115.700 -0.264 0.000 3.071 174 S HA 0.260 4.730 4.470 0.000 0.000 0.239 174 S C -1.220 173.390 174.600 0.016 0.000 0.587 174 S CA -0.578 57.604 58.200 -0.030 0.000 0.724 174 S CB -0.384 62.816 63.200 -0.000 0.000 0.906 174 S HN 0.604 nan 8.310 nan 0.000 0.639 175 M N 1.184 120.853 119.600 0.115 0.000 2.704 175 M HA 0.942 5.422 4.480 0.000 0.000 0.284 175 M C -0.469 175.874 176.300 0.071 0.000 1.275 175 M CA -0.529 54.748 55.300 -0.039 0.000 0.811 175 M CB 1.980 34.287 32.600 -0.488 0.000 1.741 175 M HN 0.612 nan 8.290 nan 0.000 0.458 176 S N 0.147 115.881 115.700 0.056 0.000 2.810 176 S HA 0.879 5.349 4.470 0.000 0.000 0.315 176 S C -1.206 173.437 174.600 0.071 0.000 1.138 176 S CA -0.181 58.108 58.200 0.148 0.000 0.889 176 S CB 2.018 65.352 63.200 0.223 0.000 1.236 176 S HN 1.102 nan 8.310 nan 0.000 0.548 177 S N 0.650 116.404 115.700 0.090 0.000 2.467 177 S HA 0.428 4.898 4.470 0.000 0.000 0.320 177 S C -1.559 173.148 174.600 0.178 0.000 0.940 177 S CA -0.519 57.787 58.200 0.176 0.000 0.896 177 S CB 0.352 63.711 63.200 0.264 0.000 1.172 177 S HN 0.878 nan 8.310 nan 0.000 0.450 178 T N 4.441 119.028 114.554 0.055 0.000 2.855 178 T HA 0.707 5.057 4.350 0.000 0.000 0.281 178 T C -0.915 173.645 174.700 -0.233 0.000 1.007 178 T CA -0.633 61.412 62.100 -0.092 0.000 1.009 178 T CB 1.492 70.299 68.868 -0.100 0.000 0.983 178 T HN 0.567 nan 8.240 nan 0.000 0.455 179 L N 3.120 124.071 121.223 -0.454 0.000 2.341 179 L HA 0.755 5.095 4.340 0.000 0.000 0.278 179 L C -0.384 176.250 176.870 -0.394 0.000 1.005 179 L CA -0.194 54.285 54.840 -0.602 0.000 0.818 179 L CB 1.559 42.917 42.059 -1.167 0.000 1.259 179 L HN 0.891 nan 8.230 nan 0.000 0.418 180 T N 4.651 119.039 114.554 -0.277 0.000 2.937 180 T HA 0.714 5.064 4.350 0.000 0.000 0.297 180 T C -0.731 173.878 174.700 -0.151 0.000 0.991 180 T CA -0.660 61.317 62.100 -0.204 0.000 0.990 180 T CB 0.908 69.689 68.868 -0.145 0.000 0.991 180 T HN 0.909 nan 8.240 nan 0.000 0.440 181 L N 0.298 121.434 121.223 -0.145 0.000 2.465 181 L HA 0.872 5.213 4.340 0.000 0.000 0.257 181 L C -0.041 176.796 176.870 -0.055 0.000 0.988 181 L CA -1.181 53.616 54.840 -0.072 0.000 0.827 181 L CB 1.965 44.001 42.059 -0.038 0.000 1.397 181 L HN 0.781 nan 8.230 nan 0.000 0.410 182 T N -1.602 112.948 114.554 -0.007 0.000 2.802 182 T HA 0.135 4.485 4.350 0.000 0.000 0.305 182 T C 0.892 175.629 174.700 0.063 0.000 1.053 182 T CA 0.167 62.273 62.100 0.011 0.000 1.058 182 T CB 1.064 69.945 68.868 0.021 0.000 0.988 182 T HN 0.924 nan 8.240 nan 0.000 0.539 183 K N 0.240 120.679 120.400 0.065 0.000 2.103 183 K HA -0.138 4.182 4.320 0.000 0.000 0.207 183 K C 1.180 177.874 176.600 0.156 0.000 1.048 183 K CA 1.883 58.250 56.287 0.133 0.000 0.930 183 K CB -0.197 32.356 32.500 0.088 0.000 0.716 183 K HN 0.671 nan 8.250 nan 0.000 0.444 184 D N -0.010 120.445 120.400 0.092 0.000 2.349 184 D HA -0.094 4.546 4.640 0.000 0.000 0.224 184 D C 0.895 177.232 176.300 0.062 0.000 1.029 184 D CA 0.704 54.741 54.000 0.063 0.000 0.879 184 D CB 0.171 40.991 40.800 0.033 0.000 0.906 184 D HN 0.570 nan 8.370 nan 0.000 0.528 185 E N -1.075 119.189 120.200 0.107 0.000 2.562 185 E HA -0.016 4.334 4.350 0.000 0.000 0.214 185 E C 1.269 178.011 176.600 0.238 0.000 0.979 185 E CA -0.361 56.112 56.400 0.122 0.000 1.002 185 E CB -0.289 29.478 29.700 0.112 0.000 1.048 185 E HN 0.383 nan 8.360 nan 0.000 0.488 186 Y N 2.646 123.005 120.300 0.098 0.000 2.177 186 Y HA 0.052 4.602 4.550 0.000 0.000 0.291 186 Y C 0.911 176.960 175.900 0.248 0.000 1.117 186 Y CA 0.993 59.186 58.100 0.155 0.000 1.114 186 Y CB 0.471 38.973 38.460 0.069 0.000 1.017 186 Y HN -0.085 nan 8.280 nan 0.000 0.505 187 E N 1.130 121.242 120.200 -0.148 0.000 2.354 187 E HA 0.104 4.454 4.350 0.000 0.000 0.252 187 E C 0.680 177.168 176.600 -0.187 0.000 1.330 187 E CA -0.182 56.059 56.400 -0.265 0.000 1.658 187 E CB 0.228 29.802 29.700 -0.209 0.000 1.460 187 E HN 0.362 nan 8.360 nan 0.000 0.435 188 R N 0.690 121.045 120.500 -0.242 0.000 2.437 188 R HA 0.098 4.438 4.340 0.000 0.000 0.257 188 R C 0.012 175.818 176.300 -0.823 0.000 0.927 188 R CA 0.079 55.922 56.100 -0.427 0.000 1.078 188 R CB 0.428 30.504 30.300 -0.373 0.000 1.161 188 R HN 0.203 nan 8.270 nan 0.000 0.529 189 H N -1.982 117.019 119.070 -0.115 0.000 3.048 189 H HA 0.285 4.841 4.556 0.000 0.000 0.296 189 H C -0.382 174.763 175.328 -0.305 0.000 1.508 189 H CA -0.705 55.212 56.048 -0.217 0.000 1.250 189 H CB 1.397 30.993 29.762 -0.277 0.000 1.896 189 H HN -0.019 nan 8.280 nan 0.000 0.604 190 N N -1.197 117.321 118.700 -0.304 0.000 2.003 190 N HA -0.020 4.721 4.740 0.000 0.000 0.271 190 N C -0.805 174.368 175.510 -0.561 0.000 1.166 190 N CA 0.242 53.088 53.050 -0.341 0.000 0.760 190 N CB 0.856 39.231 38.487 -0.187 0.000 1.607 190 N HN 0.166 nan 8.380 nan 0.000 0.588 191 S N 1.025 116.334 115.700 -0.651 0.000 2.448 191 S HA 0.423 4.893 4.470 0.000 0.000 0.320 191 S C -1.652 172.494 174.600 -0.757 0.000 1.071 191 S CA -0.318 57.502 58.200 -0.632 0.000 1.113 191 S CB 0.221 63.217 63.200 -0.340 0.000 0.972 191 S HN 0.204 nan 8.310 nan 0.000 0.465 192 Y N 1.760 121.834 120.300 -0.377 0.000 2.331 192 Y HA 0.507 5.057 4.550 0.000 0.000 0.338 192 Y C 0.786 176.677 175.900 -0.015 0.000 0.976 192 Y CA -0.676 57.347 58.100 -0.128 0.000 1.137 192 Y CB 1.718 40.109 38.460 -0.115 0.000 1.172 192 Y HN 0.369 nan 8.280 nan 0.000 0.478 193 T N 2.839 117.550 114.554 0.262 0.000 2.861 193 T HA 0.317 4.667 4.350 0.000 0.000 0.287 193 T C -1.236 173.400 174.700 -0.108 0.000 1.003 193 T CA -0.516 61.630 62.100 0.076 0.000 0.977 193 T CB 0.579 69.435 68.868 -0.020 0.000 0.996 193 T HN 0.792 nan 8.240 nan 0.000 0.448 194 c N 7.155 125.503 118.600 -0.420 0.000 2.376 194 c HA 0.557 5.127 4.570 0.000 0.000 0.341 194 c C 0.416 174.201 174.090 -0.508 0.000 1.106 194 c CA -0.688 55.081 56.329 -0.935 0.000 1.631 194 c CB -1.985 39.789 42.510 -1.227 0.000 1.649 194 c HN 0.931 nan 8.230 nan 0.000 0.456 195 E N 3.239 123.220 120.200 -0.366 0.000 2.319 195 E HA 0.722 5.072 4.350 0.000 0.000 0.268 195 E C -0.469 175.981 176.600 -0.250 0.000 1.050 195 E CA -0.503 55.755 56.400 -0.236 0.000 0.878 195 E CB 1.603 31.215 29.700 -0.148 0.000 1.066 195 E HN 0.676 nan 8.360 nan 0.000 0.406 196 A N 1.791 124.489 122.820 -0.204 0.000 2.515 196 A HA 0.564 4.884 4.320 0.000 0.000 0.298 196 A C -0.849 176.650 177.584 -0.141 0.000 1.059 196 A CA -0.514 51.403 52.037 -0.201 0.000 0.698 196 A CB 2.203 21.038 19.000 -0.275 0.000 1.289 196 A HN 0.643 nan 8.150 nan 0.000 0.404 197 T N 0.244 114.731 114.554 -0.112 0.000 2.881 197 T HA 0.621 4.971 4.350 0.000 0.000 0.291 197 T C -0.751 173.941 174.700 -0.014 0.000 0.990 197 T CA -0.380 61.686 62.100 -0.057 0.000 0.976 197 T CB 0.541 69.382 68.868 -0.045 0.000 0.970 197 T HN 0.819 nan 8.240 nan 0.000 0.438 198 H N 2.714 121.707 119.070 -0.129 0.000 2.824 198 H HA 0.456 5.012 4.556 0.000 0.000 0.345 198 H C 0.859 176.152 175.328 -0.058 0.000 1.252 198 H CA -0.869 55.108 56.048 -0.117 0.000 1.246 198 H CB 2.334 31.997 29.762 -0.165 0.000 1.908 198 H HN 0.682 nan 8.280 nan 0.000 0.601 199 K N -0.118 119.892 120.400 -0.650 0.000 2.057 199 K HA -0.098 4.222 4.320 0.000 0.000 0.206 199 K C 1.603 178.040 176.600 -0.271 0.000 1.050 199 K CA 1.905 57.923 56.287 -0.449 0.000 0.935 199 K CB -0.128 32.064 32.500 -0.514 0.000 0.715 199 K HN 0.612 nan 8.250 nan 0.000 0.439 200 T N 0.011 114.414 114.554 -0.252 0.000 2.714 200 T HA -0.191 4.159 4.350 0.000 0.000 0.268 200 T C 1.258 175.963 174.700 0.007 0.000 1.036 200 T CA 1.463 63.574 62.100 0.019 0.000 1.148 200 T CB -0.353 68.649 68.868 0.223 0.000 0.856 200 T HN 0.439 nan 8.240 nan 0.000 0.462 201 S N 0.203 115.901 115.700 -0.004 0.000 2.811 201 S HA 0.519 4.990 4.470 0.000 0.000 0.311 201 S C 0.286 174.872 174.600 -0.023 0.000 1.152 201 S CA -0.460 57.735 58.200 -0.008 0.000 0.864 201 S CB 1.923 65.123 63.200 0.001 0.000 1.226 201 S HN 0.182 nan 8.310 nan 0.000 0.541 202 T N -0.095 114.448 114.554 -0.019 0.000 3.129 202 T HA 0.486 4.837 4.350 0.000 0.000 0.267 202 T C -0.281 174.406 174.700 -0.021 0.000 1.018 202 T CA -0.312 61.775 62.100 -0.022 0.000 0.903 202 T CB -0.408 68.449 68.868 -0.018 0.000 1.067 202 T HN 0.601 nan 8.240 nan 0.000 0.549 203 S N 1.886 117.573 115.700 -0.021 0.000 2.566 203 S HA 0.518 4.988 4.470 0.000 0.000 0.273 203 S C -3.063 171.519 174.600 -0.031 0.000 1.157 203 S CA -1.255 56.930 58.200 -0.025 0.000 0.938 203 S CB 1.761 64.948 63.200 -0.021 0.000 1.087 203 S HN -0.028 nan 8.310 nan 0.000 0.474 204 P HA 0.135 nan 4.420 nan 0.000 0.266 204 P C -0.683 176.582 177.300 -0.058 0.000 1.193 204 P CA -0.216 62.850 63.100 -0.056 0.000 0.770 204 P CB 0.301 31.963 31.700 -0.064 0.000 0.836 205 I N 2.882 123.407 120.570 -0.076 0.000 2.291 205 I HA 0.097 4.267 4.170 0.000 0.000 0.292 205 I C -0.149 175.913 176.117 -0.092 0.000 1.064 205 I CA -0.318 60.937 61.300 -0.076 0.000 1.269 205 I CB 0.558 38.504 38.000 -0.089 0.000 1.418 205 I HN 0.006 nan 8.210 nan 0.000 0.485 206 V N 7.606 127.476 119.914 -0.074 0.000 2.311 206 V HA 0.291 4.411 4.120 0.000 0.000 0.275 206 V C 0.240 176.294 176.094 -0.066 0.000 1.022 206 V CA -0.796 61.455 62.300 -0.080 0.000 0.830 206 V CB 1.046 32.831 31.823 -0.064 0.000 1.012 206 V HN 0.481 nan 8.190 nan 0.000 0.452 207 K N 3.211 123.561 120.400 -0.083 0.000 2.347 207 K HA 0.573 4.894 4.320 0.000 0.000 0.262 207 K C -0.066 176.537 176.600 0.005 0.000 1.052 207 K CA 0.114 56.375 56.287 -0.043 0.000 0.946 207 K CB 1.630 34.098 32.500 -0.053 0.000 1.220 207 K HN 0.696 nan 8.250 nan 0.000 0.450 208 S N 2.841 118.570 115.700 0.047 0.000 2.751 208 S HA 0.888 5.358 4.470 0.000 0.000 0.310 208 S C -1.124 173.616 174.600 0.234 0.000 1.128 208 S CA -0.636 57.630 58.200 0.110 0.000 0.931 208 S CB 0.799 63.999 63.200 0.000 0.000 1.177 208 S HN 0.425 nan 8.310 nan 0.000 0.530 209 F N 0.192 120.184 119.950 0.070 0.000 2.770 209 F HA 0.664 5.191 4.527 0.000 0.000 0.313 209 F C -1.772 174.087 175.800 0.100 0.000 1.154 209 F CA -1.037 57.008 58.000 0.075 0.000 0.923 209 F CB 0.554 39.606 39.000 0.086 0.000 1.301 209 F HN 0.716 nan 8.300 nan 0.000 0.449 210 N N -0.125 118.516 118.700 -0.098 0.000 2.238 210 N HA 0.511 5.251 4.740 0.000 0.000 0.302 210 N C -1.856 173.736 175.510 0.136 0.000 1.072 210 N CA -1.316 51.598 53.050 -0.226 0.000 0.792 210 N CB 1.838 40.242 38.487 -0.137 0.000 1.425 210 N HN 0.787 nan 8.380 nan 0.000 0.478 211 R N 0.587 121.160 120.500 0.122 0.000 2.498 211 R HA 0.078 4.418 4.340 0.000 0.000 0.334 211 R C -0.543 175.849 176.300 0.153 0.000 1.106 211 R CA -0.049 56.230 56.100 0.299 0.000 0.995 211 R CB -1.055 29.362 30.300 0.195 0.000 0.989 211 R HN 0.838 nan 8.270 nan 0.000 0.455 212 N N 1.310 120.124 118.700 0.190 0.000 2.214 212 N HA 0.004 4.744 4.740 0.000 0.000 0.214 212 N C -0.295 175.274 175.510 0.097 0.000 1.132 212 N CA -0.669 52.446 53.050 0.108 0.000 0.856 212 N CB 0.407 38.949 38.487 0.093 0.000 1.020 212 N HN 0.669 nan 8.380 nan 0.000 0.509 213 E N -0.737 119.537 120.200 0.123 0.000 4.479 213 E HA -0.327 4.023 4.350 0.000 0.000 0.204 213 E C -0.752 175.897 176.600 0.081 0.000 1.503 213 E CA 1.050 57.514 56.400 0.106 0.000 2.489 213 E CB -0.603 29.140 29.700 0.072 0.000 2.112 213 E HN 0.345 nan 8.360 nan 0.000 0.447 214 C N 0.000 119.341 119.300 0.069 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.049 59.018 0.052 0.000 1.963 214 C CB 0.000 27.771 27.740 0.051 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568