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 2h2s_1_F DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 0.000 176.260 176.300 -0.067 0.000 2.045 1 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 1 D CB 0.000 40.743 40.800 -0.095 0.000 0.688 2 I N 0.557 121.085 120.570 -0.070 0.000 3.045 2 I HA 0.155 4.325 4.170 0.000 0.000 0.288 2 I C 0.623 176.701 176.117 -0.065 0.000 1.238 2 I CA -0.379 60.887 61.300 -0.056 0.000 1.396 2 I CB 0.492 38.455 38.000 -0.061 0.000 1.355 2 I HN 0.328 nan 8.210 nan 0.000 0.601 3 V N 6.270 126.160 119.914 -0.040 0.000 2.380 3 V HA 0.331 4.452 4.120 0.000 0.000 0.286 3 V C 0.122 176.204 176.094 -0.020 0.000 1.015 3 V CA -0.531 61.750 62.300 -0.031 0.000 0.834 3 V CB 1.490 33.303 31.823 -0.016 0.000 1.009 3 V HN 0.417 nan 8.190 nan 0.000 0.428 4 L N 4.104 125.310 121.223 -0.028 0.000 2.350 4 L HA 0.609 4.949 4.340 0.000 0.000 0.275 4 L C 0.396 177.277 176.870 0.018 0.000 1.099 4 L CA 0.126 54.956 54.840 -0.018 0.000 0.808 4 L CB 1.391 43.414 42.059 -0.059 0.000 1.149 4 L HN 0.473 nan 8.230 nan 0.000 0.442 5 T N 2.300 116.876 114.554 0.036 0.000 2.881 5 T HA 0.298 4.648 4.350 0.000 0.000 0.291 5 T C -0.616 174.132 174.700 0.080 0.000 0.990 5 T CA -0.613 61.520 62.100 0.056 0.000 0.976 5 T CB 1.359 70.256 68.868 0.048 0.000 0.970 5 T HN 0.481 nan 8.240 nan 0.000 0.438 6 Q N 1.810 121.669 119.800 0.099 0.000 2.235 6 Q HA 0.386 4.726 4.340 0.000 0.000 0.250 6 Q C 1.107 177.178 176.000 0.117 0.000 0.909 6 Q CA -0.461 55.422 55.803 0.134 0.000 0.910 6 Q CB 1.716 30.553 28.738 0.165 0.000 1.223 6 Q HN 0.719 nan 8.270 nan 0.000 0.432 7 S N 2.615 118.395 115.700 0.133 0.000 2.443 7 S HA -0.128 4.343 4.470 0.000 0.000 0.367 7 S C -1.724 172.923 174.600 0.078 0.000 1.204 7 S CA 0.767 59.028 58.200 0.101 0.000 2.228 7 S CB -0.666 62.598 63.200 0.107 0.000 1.259 7 S HN 0.518 nan 8.310 nan 0.000 0.389 8 P HA 0.430 nan 4.420 nan 0.000 0.293 8 P C -0.379 176.956 177.300 0.058 0.000 1.300 8 P CA -0.028 63.105 63.100 0.055 0.000 0.792 8 P CB 1.241 32.968 31.700 0.045 0.000 0.925 9 A N 4.365 127.215 122.820 0.050 0.000 2.019 9 A HA -0.020 4.300 4.320 0.000 0.000 0.219 9 A C 0.836 178.440 177.584 0.034 0.000 1.164 9 A CA 1.352 53.416 52.037 0.045 0.000 0.644 9 A CB -0.622 18.402 19.000 0.040 0.000 0.805 9 A HN 0.564 nan 8.150 nan 0.000 0.449 10 I N -0.876 119.714 120.570 0.033 0.000 2.692 10 I HA 0.459 4.629 4.170 0.000 0.000 0.293 10 I C -0.690 175.448 176.117 0.034 0.000 1.200 10 I CA -0.532 60.785 61.300 0.030 0.000 1.036 10 I CB 2.126 40.139 38.000 0.023 0.000 1.258 10 I HN 0.441 nan 8.210 nan 0.000 0.421 11 M N 2.545 122.168 119.600 0.038 0.000 2.569 11 M HA 0.709 5.190 4.480 0.000 0.000 0.279 11 M C -1.600 174.724 176.300 0.039 0.000 1.253 11 M CA -0.541 54.780 55.300 0.035 0.000 0.867 11 M CB 2.517 35.136 32.600 0.032 0.000 1.727 11 M HN 0.306 nan 8.290 nan 0.000 0.467 12 S N 0.550 116.272 115.700 0.037 0.000 2.542 12 S HA 1.004 5.474 4.470 0.000 0.000 0.293 12 S C -1.361 173.257 174.600 0.030 0.000 1.089 12 S CA -0.522 57.706 58.200 0.046 0.000 0.961 12 S CB 2.073 65.313 63.200 0.067 0.000 1.062 12 S HN 0.982 nan 8.310 nan 0.000 0.483 13 A N 1.340 124.174 122.820 0.023 0.000 2.566 13 A HA 0.810 5.131 4.320 0.000 0.000 0.297 13 A C -0.877 176.704 177.584 -0.004 0.000 1.059 13 A CA -0.577 51.462 52.037 0.004 0.000 0.691 13 A CB 0.961 19.952 19.000 -0.014 0.000 1.282 13 A HN 1.072 nan 8.150 nan 0.000 0.401 14 A N 2.802 125.617 122.820 -0.008 0.000 2.363 14 A HA 0.721 5.041 4.320 0.000 0.000 0.270 14 A C -2.463 175.100 177.584 -0.034 0.000 1.121 14 A CA -1.388 50.638 52.037 -0.018 0.000 0.800 14 A CB -0.415 18.581 19.000 -0.007 0.000 1.052 14 A HN 0.518 nan 8.150 nan 0.000 0.493 15 P HA 0.166 nan 4.420 nan 0.000 0.269 15 P C 1.210 178.482 177.300 -0.047 0.000 1.205 15 P CA 2.148 65.218 63.100 -0.051 0.000 0.780 15 P CB 0.502 32.171 31.700 -0.052 0.000 0.858 16 G N 0.327 109.094 108.800 -0.055 0.000 2.225 16 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 16 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 16 G C 0.256 175.124 174.900 -0.052 0.000 0.988 16 G CA 0.093 45.162 45.100 -0.050 0.000 0.625 16 G HN 0.591 nan 8.290 nan 0.000 0.527 17 D N 0.863 121.231 120.400 -0.053 0.000 2.382 17 D HA 0.400 5.040 4.640 0.000 0.000 0.245 17 D C 0.464 176.722 176.300 -0.069 0.000 1.120 17 D CA -0.027 53.942 54.000 -0.050 0.000 0.890 17 D CB 0.716 41.491 40.800 -0.042 0.000 1.201 17 D HN 0.306 nan 8.370 nan 0.000 0.433 18 K N 2.256 122.617 120.400 -0.064 0.000 2.258 18 K HA 0.338 4.659 4.320 0.000 0.000 0.284 18 K C -1.252 175.299 176.600 -0.082 0.000 1.051 18 K CA -0.557 55.681 56.287 -0.081 0.000 0.923 18 K CB 0.681 33.141 32.500 -0.067 0.000 1.046 18 K HN 0.148 nan 8.250 nan 0.000 0.474 19 V N 3.738 123.586 119.914 -0.110 0.000 2.487 19 V HA 0.325 4.445 4.120 0.000 0.000 0.298 19 V C -0.466 175.557 176.094 -0.117 0.000 1.028 19 V CA -0.699 61.540 62.300 -0.102 0.000 0.860 19 V CB 1.932 33.691 31.823 -0.106 0.000 0.991 19 V HN 0.839 nan 8.190 nan 0.000 0.427 20 T N 6.603 121.107 114.554 -0.083 0.000 2.876 20 T HA 0.764 5.114 4.350 0.000 0.000 0.289 20 T C -0.431 174.240 174.700 -0.048 0.000 1.014 20 T CA -0.547 61.505 62.100 -0.081 0.000 0.986 20 T CB 1.572 70.408 68.868 -0.053 0.000 1.021 20 T HN 0.748 nan 8.240 nan 0.000 0.458 21 M N 0.315 119.885 119.600 -0.050 0.000 2.550 21 M HA 0.746 5.227 4.480 0.000 0.000 0.292 21 M C -1.134 175.238 176.300 0.119 0.000 1.221 21 M CA -0.759 54.559 55.300 0.030 0.000 0.873 21 M CB 2.317 34.940 32.600 0.038 0.000 1.727 21 M HN 0.343 nan 8.290 nan 0.000 0.459 22 T N 0.989 115.654 114.554 0.186 0.000 2.940 22 T HA 0.640 4.990 4.350 0.000 0.000 0.288 22 T C -1.582 173.309 174.700 0.318 0.000 1.033 22 T CA -0.421 61.834 62.100 0.258 0.000 1.033 22 T CB 1.594 70.557 68.868 0.159 0.000 1.079 22 T HN 0.812 nan 8.240 nan 0.000 0.496 23 c N 2.824 121.620 118.600 0.327 0.000 2.505 23 c HA 0.748 5.318 4.570 0.000 0.000 0.342 23 c C -0.600 173.586 174.090 0.161 0.000 1.121 23 c CA -0.406 56.033 56.329 0.183 0.000 1.306 23 c CB -0.355 42.152 42.510 -0.005 0.000 1.897 23 c HN 0.834 nan 8.230 nan 0.000 0.446 24 S N 3.371 119.137 115.700 0.110 0.000 2.532 24 S HA 0.904 5.374 4.470 0.000 0.000 0.301 24 S C -0.249 174.389 174.600 0.063 0.000 1.083 24 S CA -0.412 57.851 58.200 0.105 0.000 1.025 24 S CB 1.785 65.036 63.200 0.085 0.000 1.056 24 S HN 1.221 nan 8.310 nan 0.000 0.494 25 A N 1.270 124.131 122.820 0.069 0.000 2.337 25 A HA 0.646 4.966 4.320 0.000 0.000 0.329 25 A C 1.112 178.717 177.584 0.034 0.000 1.146 25 A CA -0.481 51.577 52.037 0.034 0.000 0.800 25 A CB 0.796 19.812 19.000 0.027 0.000 1.220 25 A HN 0.901 nan 8.150 nan 0.000 0.472 26 S N 1.197 116.908 115.700 0.017 0.000 2.402 26 S HA -0.019 4.451 4.470 0.000 0.000 0.229 26 S C 1.000 175.612 174.600 0.020 0.000 1.021 26 S CA 1.543 59.752 58.200 0.016 0.000 0.974 26 S CB -0.276 62.928 63.200 0.007 0.000 0.800 26 S HN 0.646 nan 8.310 nan 0.000 0.484 27 S N 0.431 116.144 115.700 0.021 0.000 2.795 27 S HA 0.625 5.095 4.470 0.000 0.000 0.308 27 S C -0.430 174.196 174.600 0.042 0.000 1.098 27 S CA -0.650 57.566 58.200 0.027 0.000 0.934 27 S CB 1.418 64.630 63.200 0.021 0.000 1.300 27 S HN 0.350 nan 8.310 nan 0.000 0.566 28 S N 1.750 117.480 115.700 0.050 0.000 2.420 28 S HA 0.537 5.008 4.470 0.000 0.000 0.313 28 S C -0.320 174.329 174.600 0.081 0.000 1.079 28 S CA -0.758 57.487 58.200 0.075 0.000 1.104 28 S CB -0.748 62.495 63.200 0.071 0.000 0.969 28 S HN 0.583 nan 8.310 nan 0.000 0.471 29 V N 3.169 123.137 119.914 0.091 0.000 3.096 29 V HA 1.009 5.129 4.120 0.000 0.000 0.319 29 V C -0.131 176.024 176.094 0.101 0.000 1.082 29 V CA -0.624 61.705 62.300 0.048 0.000 1.022 29 V CB 1.397 33.186 31.823 -0.056 0.000 1.103 29 V HN 0.957 nan 8.190 nan 0.000 0.455 30 S N -0.488 115.253 115.700 0.067 0.000 2.556 30 S HA 0.682 5.152 4.470 0.000 0.000 0.271 30 S C -1.099 173.577 174.600 0.126 0.000 1.135 30 S CA -0.678 57.608 58.200 0.144 0.000 0.858 30 S CB 0.822 64.198 63.200 0.294 0.000 1.114 30 S HN 1.486 nan 8.310 nan 0.000 0.468 31 Y N 0.456 120.751 120.300 -0.008 0.000 2.971 31 Y HA -0.175 4.375 4.550 0.000 0.000 0.174 31 Y C 0.411 176.194 175.900 -0.195 0.000 1.576 31 Y CA 0.596 58.699 58.100 0.005 0.000 0.872 31 Y CB -1.755 36.769 38.460 0.105 0.000 1.396 31 Y HN 0.733 nan 8.280 nan 0.000 0.377 32 I N -0.564 119.802 120.570 -0.340 0.000 2.918 32 I HA 0.689 4.860 4.170 0.000 0.000 0.316 32 I C 0.507 176.442 176.117 -0.304 0.000 1.001 32 I CA -1.140 59.815 61.300 -0.575 0.000 1.142 32 I CB 1.556 39.135 38.000 -0.702 0.000 1.356 32 I HN 0.155 nan 8.210 nan 0.000 0.524 33 H N 0.651 119.647 119.070 -0.123 0.000 2.771 33 H HA 0.528 5.085 4.556 0.001 0.000 0.367 33 H C -1.762 173.476 175.328 -0.150 0.000 1.172 33 H CA -1.085 54.965 56.048 0.003 0.000 1.186 33 H CB 1.405 31.225 29.762 0.097 0.000 1.790 33 H HN 0.633 nan 8.280 nan 0.000 0.556 34 W N 0.563 121.975 121.300 0.186 0.000 2.957 34 W HA 0.442 5.102 4.660 0.000 0.000 0.336 34 W C -1.202 175.391 176.519 0.123 0.000 1.087 34 W CA -0.583 56.910 57.345 0.246 0.000 1.235 34 W CB 0.974 30.571 29.460 0.228 0.000 1.399 34 W HN 0.340 nan 8.180 nan 0.000 0.480 35 Y N 1.141 121.774 120.300 0.556 0.000 2.487 35 Y HA 0.449 4.999 4.550 0.000 0.000 0.337 35 Y C 0.098 176.158 175.900 0.267 0.000 1.076 35 Y CA -1.406 56.937 58.100 0.404 0.000 1.115 35 Y CB 1.886 40.531 38.460 0.308 0.000 1.235 35 Y HN 0.334 nan 8.280 nan 0.000 0.468 36 Q N 2.522 122.435 119.800 0.189 0.000 2.333 36 Q HA 0.317 4.657 4.340 0.000 0.000 0.268 36 Q C -1.499 174.368 176.000 -0.222 0.000 1.007 36 Q CA -0.818 54.803 55.803 -0.303 0.000 0.810 36 Q CB 1.458 29.678 28.738 -0.864 0.000 1.264 36 Q HN 0.800 nan 8.270 nan 0.000 0.452 37 Q N 4.177 123.807 119.800 -0.284 0.000 2.394 37 Q HA 0.285 4.626 4.340 0.000 0.000 0.259 37 Q C -0.959 174.897 176.000 -0.240 0.000 1.021 37 Q CA -0.678 55.039 55.803 -0.143 0.000 0.805 37 Q CB 0.998 29.761 28.738 0.042 0.000 1.226 37 Q HN 0.423 nan 8.270 nan 0.000 0.476 38 K N 1.273 121.555 120.400 -0.197 0.000 2.138 38 K HA 0.189 4.509 4.320 0.000 0.000 0.251 38 K C -0.131 176.398 176.600 -0.118 0.000 1.015 38 K CA -0.241 55.940 56.287 -0.177 0.000 0.917 38 K CB 1.340 33.762 32.500 -0.130 0.000 1.021 38 K HN 0.521 nan 8.250 nan 0.000 0.485 39 S N 0.092 115.729 115.700 -0.105 0.000 2.515 39 S HA 0.216 4.687 4.470 0.000 0.000 0.285 39 S C 0.650 175.217 174.600 -0.054 0.000 1.265 39 S CA 0.991 59.146 58.200 -0.075 0.000 1.079 39 S CB -0.443 62.711 63.200 -0.076 0.000 0.877 39 S HN 0.737 nan 8.310 nan 0.000 0.493 40 G N 3.256 112.031 108.800 -0.040 0.000 2.272 40 G HA2 -0.191 3.770 3.960 0.000 0.000 0.280 40 G HA3 -0.191 3.770 3.960 0.000 0.000 0.280 40 G C 0.041 174.923 174.900 -0.030 0.000 1.067 40 G CA 0.359 45.441 45.100 -0.031 0.000 0.902 40 G HN 0.984 nan 8.290 nan 0.000 0.500 41 T N -0.910 113.625 114.554 -0.031 0.000 3.012 41 T HA 0.562 4.912 4.350 0.000 0.000 0.330 41 T C 0.360 175.048 174.700 -0.020 0.000 1.321 41 T CA 0.432 62.518 62.100 -0.023 0.000 1.067 41 T CB 1.174 70.028 68.868 -0.023 0.000 1.235 41 T HN 0.613 nan 8.240 nan 0.000 0.479 42 S N 5.208 120.902 115.700 -0.011 0.000 2.568 42 S HA 0.306 4.776 4.470 0.000 0.000 0.282 42 S C -2.134 172.475 174.600 0.016 0.000 1.338 42 S CA -0.684 57.508 58.200 -0.013 0.000 1.045 42 S CB 0.312 63.507 63.200 -0.007 0.000 0.873 42 S HN 0.648 nan 8.310 nan 0.000 0.516 43 P HA 0.139 nan 4.420 nan 0.000 0.269 43 P C -0.946 176.478 177.300 0.207 0.000 1.217 43 P CA -0.046 63.117 63.100 0.104 0.000 0.783 43 P CB 0.435 32.167 31.700 0.054 0.000 0.898 44 K N 1.163 121.739 120.400 0.295 0.000 2.443 44 K HA 0.323 4.643 4.320 0.000 0.000 0.252 44 K C -0.010 176.835 176.600 0.409 0.000 0.933 44 K CA -0.868 55.620 56.287 0.334 0.000 0.792 44 K CB 2.264 34.943 32.500 0.298 0.000 1.185 44 K HN 0.311 nan 8.250 nan 0.000 0.425 45 R N 2.638 123.311 120.500 0.287 0.000 2.483 45 R HA -0.073 4.267 4.340 0.000 0.000 0.329 45 R C 0.145 176.565 176.300 0.200 0.000 0.961 45 R CA 0.448 56.562 56.100 0.022 0.000 1.041 45 R CB 0.269 30.554 30.300 -0.024 0.000 0.930 45 R HN 0.757 nan 8.270 nan 0.000 0.413 46 W N 4.888 126.143 121.300 -0.075 0.000 2.726 46 W HA 0.187 4.848 4.660 0.000 0.000 0.285 46 W C -0.010 176.474 176.519 -0.058 0.000 1.110 46 W CA 0.297 57.594 57.345 -0.079 0.000 1.579 46 W CB 0.505 29.905 29.460 -0.101 0.000 1.118 46 W HN 0.390 nan 8.180 nan 0.000 0.556 47 I N 0.214 120.900 120.570 0.194 0.000 2.730 47 I HA 0.259 4.429 4.170 0.000 0.000 0.298 47 I C -1.038 175.244 176.117 0.275 0.000 1.089 47 I CA -1.184 60.188 61.300 0.120 0.000 1.041 47 I CB 2.304 40.381 38.000 0.128 0.000 1.235 47 I HN -0.115 nan 8.210 nan 0.000 0.423 48 Y N 1.038 121.422 120.300 0.140 0.000 2.615 48 Y HA 0.530 5.080 4.550 0.000 0.000 0.341 48 Y C -0.600 175.487 175.900 0.311 0.000 1.089 48 Y CA -1.511 56.684 58.100 0.159 0.000 1.049 48 Y CB 0.813 39.089 38.460 -0.306 0.000 1.296 48 Y HN 0.549 nan 8.280 nan 0.000 0.470 49 D N 1.509 122.349 120.400 0.734 0.000 2.697 49 D HA -0.201 4.439 4.640 0.000 0.000 0.235 49 D C 0.704 177.151 176.300 0.246 0.000 1.167 49 D CA 1.714 56.064 54.000 0.583 0.000 0.656 49 D CB -1.403 39.760 40.800 0.605 0.000 1.025 49 D HN 0.972 nan 8.370 nan 0.000 0.419 50 T N -2.365 112.295 114.554 0.177 0.000 12.892 50 T HA -0.306 4.044 4.350 0.000 0.000 0.418 50 T C 0.627 175.442 174.700 0.191 0.000 1.450 50 T CA 2.514 64.696 62.100 0.137 0.000 2.382 50 T CB -1.042 67.823 68.868 -0.006 0.000 2.816 50 T HN 0.890 nan 8.240 nan 0.000 0.702 51 S N 0.613 116.351 115.700 0.063 0.000 2.593 51 S HA 0.597 5.067 4.470 0.000 0.000 0.178 51 S C -0.984 173.551 174.600 -0.109 0.000 1.114 51 S CA -0.825 57.378 58.200 0.005 0.000 1.199 51 S CB 0.871 64.081 63.200 0.016 0.000 1.564 51 S HN 0.497 nan 8.310 nan 0.000 0.407 52 K N 1.869 122.107 120.400 -0.269 0.000 2.507 52 K HA 0.464 4.784 4.320 0.000 0.000 0.252 52 K C -0.858 175.438 176.600 -0.505 0.000 0.943 52 K CA -0.569 55.445 56.287 -0.456 0.000 0.808 52 K CB 1.962 33.997 32.500 -0.775 0.000 1.142 52 K HN 0.425 nan 8.250 nan 0.000 0.426 53 L N 2.669 123.717 121.223 -0.292 0.000 2.416 53 L HA 0.149 4.490 4.340 0.000 0.000 0.272 53 L C 1.019 177.784 176.870 -0.175 0.000 1.161 53 L CA -0.115 54.569 54.840 -0.261 0.000 0.845 53 L CB 0.405 42.329 42.059 -0.224 0.000 1.119 53 L HN 0.668 nan 8.230 nan 0.000 0.464 54 T N 0.779 115.237 114.554 -0.159 0.000 2.895 54 T HA -0.052 4.298 4.350 0.000 0.000 0.386 54 T C 0.460 175.097 174.700 -0.105 0.000 1.112 54 T CA -0.372 61.720 62.100 -0.014 0.000 1.070 54 T CB 0.341 69.160 68.868 -0.081 0.000 1.319 54 T HN 0.558 nan 8.240 nan 0.000 0.519 55 S N -0.078 115.570 115.700 -0.086 0.000 2.461 55 S HA 0.503 4.973 4.470 0.000 0.000 0.322 55 S C 0.747 175.279 174.600 -0.114 0.000 1.063 55 S CA 0.224 58.374 58.200 -0.084 0.000 1.120 55 S CB -0.205 62.974 63.200 -0.036 0.000 0.968 55 S HN 1.107 nan 8.310 nan 0.000 0.467 56 G N 2.840 111.556 108.800 -0.139 0.000 2.175 56 G HA2 -0.178 3.782 3.960 0.000 0.000 0.182 56 G HA3 -0.178 3.782 3.960 0.000 0.000 0.182 56 G C -0.182 174.587 174.900 -0.217 0.000 1.003 56 G CA -0.231 44.797 45.100 -0.120 0.000 0.666 56 G HN 0.730 nan 8.290 nan 0.000 0.506 57 V N 3.706 123.390 119.914 -0.383 0.000 2.368 57 V HA 0.379 4.499 4.120 0.000 0.000 0.266 57 V C -1.244 174.715 176.094 -0.226 0.000 1.045 57 V CA -1.466 60.445 62.300 -0.648 0.000 0.899 57 V CB 1.062 32.193 31.823 -1.154 0.000 1.006 57 V HN 0.273 nan 8.190 nan 0.000 0.470 58 P HA -0.123 nan 4.420 nan 0.000 0.260 58 P C 1.121 178.504 177.300 0.139 0.000 1.147 58 P CA 0.595 63.783 63.100 0.147 0.000 0.758 58 P CB 0.554 32.429 31.700 0.290 0.000 0.744 59 V N 3.385 123.327 119.914 0.047 0.000 2.828 59 V HA -0.264 3.856 4.120 0.000 0.000 0.260 59 V C 2.163 178.269 176.094 0.020 0.000 1.101 59 V CA 1.763 64.076 62.300 0.021 0.000 1.123 59 V CB -1.268 30.552 31.823 -0.006 0.000 0.704 59 V HN 0.610 nan 8.190 nan 0.000 0.493 60 R N -0.929 119.571 120.500 0.001 0.000 2.341 60 R HA 0.036 4.376 4.340 0.000 0.000 0.213 60 R C 0.501 176.685 176.300 -0.194 0.000 1.082 60 R CA 0.637 56.671 56.100 -0.110 0.000 1.017 60 R CB -0.602 29.597 30.300 -0.169 0.000 0.860 60 R HN 0.514 nan 8.270 nan 0.000 0.473 61 F N 1.181 121.109 119.950 -0.036 0.000 2.408 61 F HA 0.323 4.850 4.527 0.000 0.000 0.325 61 F C 0.361 176.102 175.800 -0.100 0.000 1.082 61 F CA -0.123 57.843 58.000 -0.056 0.000 1.032 61 F CB 1.839 40.836 39.000 -0.005 0.000 1.259 61 F HN 0.113 nan 8.300 nan 0.000 0.503 62 S N 0.551 116.320 115.700 0.114 0.000 2.194 62 S HA 0.376 4.846 4.470 0.000 0.000 0.249 62 S C -0.778 173.786 174.600 -0.060 0.000 0.777 62 S CA -0.851 57.348 58.200 -0.002 0.000 0.947 62 S CB -0.322 62.865 63.200 -0.023 0.000 1.282 62 S HN 1.029 nan 8.310 nan 0.000 0.383 63 G N 1.528 110.275 108.800 -0.089 0.000 2.634 63 G HA2 0.690 4.650 3.960 0.000 0.000 0.255 63 G HA3 0.690 4.650 3.960 0.000 0.000 0.255 63 G C 0.023 174.949 174.900 0.043 0.000 1.205 63 G CA 0.132 45.173 45.100 -0.098 0.000 0.884 63 G HN 1.670 nan 8.290 nan 0.000 0.549 64 S N -1.850 113.943 115.700 0.155 0.000 2.694 64 S HA 0.784 5.254 4.470 0.000 0.000 0.273 64 S C -0.114 174.637 174.600 0.250 0.000 1.180 64 S CA 0.977 59.266 58.200 0.148 0.000 0.864 64 S CB 0.909 64.133 63.200 0.039 0.000 1.198 64 S HN 2.696 nan 8.310 nan 0.000 0.499 65 G N 0.372 109.157 108.800 -0.025 0.000 2.373 65 G HA2 0.445 4.405 3.960 0.000 0.000 0.634 65 G HA3 0.445 4.405 3.960 0.000 0.000 0.634 65 G C -0.674 173.662 174.900 -0.939 0.000 1.267 65 G CA 0.394 45.190 45.100 -0.508 0.000 1.008 65 G HN 2.352 nan 8.290 nan 0.000 0.497 66 S N -1.687 113.013 115.700 -1.667 0.000 2.639 66 S HA 0.715 5.185 4.470 0.000 0.000 0.319 66 S C 1.016 175.348 174.600 -0.447 0.000 0.991 66 S CA 0.703 58.409 58.200 -0.824 0.000 0.858 66 S CB 1.069 64.088 63.200 -0.302 0.000 1.068 66 S HN 3.208 nan 8.310 nan 0.000 0.458 67 G N 3.134 111.959 108.800 0.042 0.000 2.720 67 G HA2 -0.353 3.607 3.960 0.000 0.000 0.293 67 G HA3 -0.353 3.607 3.960 0.000 0.000 0.293 67 G C 0.962 176.002 174.900 0.234 0.000 1.256 67 G CA 1.307 46.487 45.100 0.134 0.000 0.974 67 G HN 2.186 nan 8.290 nan 0.000 0.551 68 T N -1.331 113.284 114.554 0.102 0.000 3.037 68 T HA 0.494 4.844 4.350 0.000 0.000 0.252 68 T C 1.198 175.985 174.700 0.144 0.000 1.073 68 T CA 1.502 63.677 62.100 0.125 0.000 1.091 68 T CB 0.165 69.072 68.868 0.065 0.000 0.935 68 T HN 1.888 nan 8.240 nan 0.000 0.488 69 S N 0.404 116.137 115.700 0.056 0.000 2.478 69 S HA 0.718 5.189 4.470 0.000 0.000 0.312 69 S C -1.521 173.076 174.600 -0.005 0.000 1.094 69 S CA -0.797 57.443 58.200 0.067 0.000 1.081 69 S CB 1.035 64.240 63.200 0.009 0.000 1.007 69 S HN 0.313 nan 8.310 nan 0.000 0.475 70 Y N 1.208 121.569 120.300 0.102 0.000 2.576 70 Y HA 0.713 5.263 4.550 0.000 0.000 0.346 70 Y C 0.332 176.413 175.900 0.300 0.000 1.018 70 Y CA -0.458 57.748 58.100 0.176 0.000 1.050 70 Y CB 2.621 41.185 38.460 0.173 0.000 1.280 70 Y HN 0.993 nan 8.280 nan 0.000 0.474 71 S N 1.675 117.680 115.700 0.508 0.000 2.595 71 S HA 0.789 5.259 4.470 0.000 0.000 0.281 71 S C -1.949 172.658 174.600 0.012 0.000 1.117 71 S CA -0.870 57.515 58.200 0.309 0.000 0.873 71 S CB 1.900 65.166 63.200 0.110 0.000 1.108 71 S HN 0.754 nan 8.310 nan 0.000 0.477 72 L N 1.440 122.395 121.223 -0.447 0.000 2.356 72 L HA 0.760 5.100 4.340 0.000 0.000 0.277 72 L C -1.077 175.566 176.870 -0.379 0.000 0.996 72 L CA 0.003 54.350 54.840 -0.822 0.000 0.822 72 L CB 2.037 43.151 42.059 -1.575 0.000 1.256 72 L HN 0.922 nan 8.230 nan 0.000 0.413 73 T N 5.481 119.891 114.554 -0.240 0.000 2.887 73 T HA 0.596 4.946 4.350 0.000 0.000 0.288 73 T C -0.321 174.271 174.700 -0.180 0.000 1.021 73 T CA -0.276 61.722 62.100 -0.170 0.000 1.000 73 T CB 1.515 70.313 68.868 -0.117 0.000 1.034 73 T HN 0.458 nan 8.240 nan 0.000 0.467 74 I N 2.847 123.268 120.570 -0.249 0.000 2.750 74 I HA 0.290 4.460 4.170 0.000 0.000 0.279 74 I C 0.019 175.980 176.117 -0.259 0.000 1.206 74 I CA -0.819 60.244 61.300 -0.395 0.000 1.101 74 I CB 0.485 38.172 38.000 -0.523 0.000 1.431 74 I HN 0.454 nan 8.210 nan 0.000 0.551 75 N N 3.500 122.085 118.700 -0.191 0.000 2.412 75 N HA 0.026 4.766 4.740 0.000 0.000 0.279 75 N C -0.240 175.187 175.510 -0.140 0.000 1.287 75 N CA 1.143 54.114 53.050 -0.133 0.000 0.948 75 N CB 0.113 38.542 38.487 -0.097 0.000 1.255 75 N HN 0.522 nan 8.380 nan 0.000 0.485 76 T N 1.946 116.422 114.554 -0.129 0.000 3.142 76 T HA -0.220 4.130 4.350 0.000 0.000 0.443 76 T C -0.019 174.590 174.700 -0.152 0.000 0.773 76 T CA 0.300 62.331 62.100 -0.114 0.000 2.337 76 T CB -1.199 67.616 68.868 -0.088 0.000 1.699 76 T HN 0.697 nan 8.240 nan 0.000 0.675 77 M N 2.633 122.140 119.600 -0.154 0.000 2.232 77 M HA 0.404 4.884 4.480 0.000 0.000 0.321 77 M C 0.134 176.364 176.300 -0.116 0.000 1.101 77 M CA 0.587 55.785 55.300 -0.171 0.000 1.181 77 M CB 0.535 33.056 32.600 -0.132 0.000 1.432 77 M HN 0.354 nan 8.290 nan 0.000 0.457 78 E N 1.487 121.628 120.200 -0.099 0.000 2.392 78 E HA 0.440 4.791 4.350 0.000 0.000 0.269 78 E C 0.124 176.701 176.600 -0.037 0.000 0.924 78 E CA -0.053 56.314 56.400 -0.055 0.000 0.784 78 E CB 1.742 31.423 29.700 -0.033 0.000 1.292 78 E HN 0.813 nan 8.360 nan 0.000 0.447 79 A N 1.073 123.871 122.820 -0.037 0.000 1.972 79 A HA -0.213 4.107 4.320 0.000 0.000 0.219 79 A C 1.469 179.036 177.584 -0.028 0.000 1.169 79 A CA 2.013 54.022 52.037 -0.047 0.000 0.635 79 A CB -0.552 18.412 19.000 -0.060 0.000 0.810 79 A HN 0.632 nan 8.150 nan 0.000 0.446 80 E N -0.272 119.929 120.200 0.003 0.000 2.427 80 E HA -0.081 4.269 4.350 0.000 0.000 0.196 80 E C -0.004 176.636 176.600 0.065 0.000 1.028 80 E CA 0.734 57.151 56.400 0.029 0.000 0.864 80 E CB -0.199 29.537 29.700 0.060 0.000 0.813 80 E HN 0.439 nan 8.360 nan 0.000 0.514 81 D N 1.483 121.934 120.400 0.084 0.000 2.325 81 D HA 0.116 4.757 4.640 0.000 0.000 0.234 81 D C -0.211 176.178 176.300 0.148 0.000 1.122 81 D CA 0.160 54.267 54.000 0.179 0.000 0.850 81 D CB 0.365 41.241 40.800 0.127 0.000 0.921 81 D HN 0.202 nan 8.370 nan 0.000 0.513 82 A N 0.737 123.577 122.820 0.033 0.000 2.310 82 A HA 0.632 4.953 4.320 0.000 0.000 0.300 82 A C 0.298 177.821 177.584 -0.103 0.000 1.269 82 A CA -0.093 51.935 52.037 -0.015 0.000 0.909 82 A CB 0.488 19.452 19.000 -0.060 0.000 1.144 82 A HN 0.207 nan 8.150 nan 0.000 0.540 83 A N 2.014 124.731 122.820 -0.172 0.000 2.809 83 A HA 0.840 5.160 4.320 0.000 0.000 0.310 83 A C -0.433 176.860 177.584 -0.485 0.000 1.138 83 A CA -0.344 51.462 52.037 -0.384 0.000 0.610 83 A CB 0.340 18.981 19.000 -0.598 0.000 1.432 83 A HN 0.849 nan 8.150 nan 0.000 0.597 84 T N 0.999 115.167 114.554 -0.645 0.000 2.809 84 T HA 0.598 4.949 4.350 0.000 0.000 0.284 84 T C -1.641 172.551 174.700 -0.847 0.000 0.992 84 T CA 0.167 61.913 62.100 -0.591 0.000 0.957 84 T CB 0.417 68.996 68.868 -0.481 0.000 0.942 84 T HN 0.356 nan 8.240 nan 0.000 0.439 85 Y N 2.162 122.282 120.300 -0.300 0.000 2.385 85 Y HA 0.425 4.975 4.550 0.000 0.000 0.341 85 Y C -0.296 175.570 175.900 -0.056 0.000 0.965 85 Y CA -1.080 56.954 58.100 -0.111 0.000 1.180 85 Y CB 0.510 39.014 38.460 0.072 0.000 1.139 85 Y HN 0.607 nan 8.280 nan 0.000 0.502 86 Y N 2.653 123.168 120.300 0.359 0.000 2.335 86 Y HA 0.418 4.968 4.550 0.000 0.000 0.339 86 Y C 0.533 176.659 175.900 0.377 0.000 0.987 86 Y CA -1.285 56.986 58.100 0.285 0.000 1.140 86 Y CB 0.715 39.233 38.460 0.097 0.000 1.173 86 Y HN 0.655 nan 8.280 nan 0.000 0.486 87 c N 2.662 121.401 118.600 0.232 0.000 2.459 87 c HA 0.746 5.316 4.570 0.000 0.000 0.374 87 c C -0.316 173.770 174.090 -0.007 0.000 1.241 87 c CA -0.599 55.553 56.329 -0.296 0.000 2.352 87 c CB 1.067 42.940 42.510 -1.062 0.000 2.490 87 c HN 0.893 nan 8.230 nan 0.000 0.583 88 Q N 1.370 121.110 119.800 -0.099 0.000 2.435 88 Q HA 0.578 4.919 4.340 0.000 0.000 0.282 88 Q C -1.843 173.970 176.000 -0.313 0.000 1.020 88 Q CA -0.170 55.550 55.803 -0.138 0.000 0.820 88 Q CB 2.495 31.246 28.738 0.022 0.000 1.436 88 Q HN 0.993 nan 8.270 nan 0.000 0.395 89 Q N 0.998 120.591 119.800 -0.345 0.000 2.423 89 Q HA 0.555 4.895 4.340 0.000 0.000 0.278 89 Q C -1.353 174.560 176.000 -0.145 0.000 1.097 89 Q CA -0.590 55.042 55.803 -0.286 0.000 0.809 89 Q CB 1.601 30.192 28.738 -0.245 0.000 1.391 89 Q HN 0.707 nan 8.270 nan 0.000 0.428 90 W N 2.040 123.234 121.300 -0.177 0.000 0.996 90 W HA 0.297 4.957 4.660 0.000 0.000 0.266 90 W C -0.266 176.245 176.519 -0.015 0.000 0.852 90 W CA -0.133 57.170 57.345 -0.070 0.000 1.915 90 W CB 0.701 30.157 29.460 -0.006 0.000 1.130 90 W HN 0.912 nan 8.180 nan 0.000 0.457 91 S N -1.198 114.631 115.700 0.215 0.000 2.575 91 S HA 0.298 4.768 4.470 0.000 0.000 0.215 91 S C 0.717 175.409 174.600 0.153 0.000 0.966 91 S CA 0.246 58.536 58.200 0.149 0.000 0.911 91 S CB 0.740 64.002 63.200 0.104 0.000 0.780 91 S HN -0.075 nan 8.310 nan 0.000 0.514 92 S N -0.202 115.613 115.700 0.192 0.000 2.971 92 S HA 0.695 5.165 4.470 0.000 0.000 0.320 92 S C -1.482 173.291 174.600 0.289 0.000 1.111 92 S CA -0.747 57.554 58.200 0.169 0.000 0.870 92 S CB 1.207 64.452 63.200 0.074 0.000 1.331 92 S HN 0.541 nan 8.310 nan 0.000 0.635 93 H N 0.677 119.781 119.070 0.056 0.000 3.086 93 H HA 0.505 5.061 4.556 0.000 0.000 0.353 93 H C -2.747 172.562 175.328 -0.032 0.000 1.134 93 H CA -0.910 55.161 56.048 0.038 0.000 1.248 93 H CB 1.377 31.216 29.762 0.128 0.000 1.878 93 H HN 0.360 nan 8.280 nan 0.000 0.527 94 P HA 0.129 nan 4.420 nan 0.000 0.277 94 P C -0.719 176.188 177.300 -0.655 0.000 1.271 94 P CA -0.789 61.774 63.100 -0.894 0.000 0.795 94 P CB 0.821 32.091 31.700 -0.716 0.000 1.101 95 Q N 0.327 119.515 119.800 -1.019 0.000 2.454 95 Q HA 0.272 4.612 4.340 0.000 0.000 0.247 95 Q C -0.413 175.144 176.000 -0.739 0.000 1.028 95 Q CA 0.187 55.390 55.803 -1.000 0.000 0.910 95 Q CB -0.492 27.293 28.738 -1.588 0.000 1.276 95 Q HN 0.583 nan 8.270 nan 0.000 0.489 96 T N -1.426 112.736 114.554 -0.654 0.000 2.933 96 T HA 0.667 5.017 4.350 0.000 0.000 0.305 96 T C -0.878 173.508 174.700 -0.523 0.000 1.092 96 T CA -0.738 61.061 62.100 -0.503 0.000 1.008 96 T CB 0.653 69.355 68.868 -0.275 0.000 1.102 96 T HN 0.355 nan 8.240 nan 0.000 0.469 97 F N 1.192 121.037 119.950 -0.174 0.000 2.422 97 F HA 0.686 5.213 4.527 0.000 0.000 0.333 97 F C 1.352 177.116 175.800 -0.059 0.000 1.095 97 F CA -0.388 57.534 58.000 -0.130 0.000 1.038 97 F CB 1.386 40.269 39.000 -0.195 0.000 1.156 97 F HN 1.024 nan 8.300 nan 0.000 0.483 98 G N 0.555 109.481 108.800 0.209 0.000 2.667 98 G HA2 0.349 4.309 3.960 0.000 0.000 0.250 98 G HA3 0.349 4.309 3.960 0.000 0.000 0.250 98 G C 1.005 176.057 174.900 0.253 0.000 1.212 98 G CA -0.207 44.990 45.100 0.163 0.000 0.874 98 G HN 0.934 nan 8.290 nan 0.000 0.561 99 G N -1.218 107.698 108.800 0.194 0.000 2.650 99 G HA2 0.475 4.435 3.960 0.000 0.000 0.214 99 G HA3 0.475 4.435 3.960 0.000 0.000 0.214 99 G C 0.988 176.057 174.900 0.281 0.000 1.136 99 G CA 0.936 46.159 45.100 0.205 0.000 0.789 99 G HN 1.981 nan 8.290 nan 0.000 0.536 100 G N -2.115 106.816 108.800 0.218 0.000 2.612 100 G HA2 0.223 4.183 3.960 0.000 0.000 0.686 100 G HA3 0.223 4.183 3.960 0.000 0.000 0.686 100 G C -0.713 174.181 174.900 -0.009 0.000 1.274 100 G CA -0.331 44.727 45.100 -0.070 0.000 0.849 100 G HN 0.657 nan 8.290 nan 0.000 0.595 101 T N 1.177 115.699 114.554 -0.052 0.000 3.011 101 T HA 0.510 4.860 4.350 0.000 0.000 0.303 101 T C -0.238 174.462 174.700 0.000 0.000 0.997 101 T CA -0.666 61.460 62.100 0.044 0.000 1.007 101 T CB 1.405 70.363 68.868 0.150 0.000 1.017 101 T HN 0.615 nan 8.240 nan 0.000 0.443 102 K N 2.693 123.087 120.400 -0.010 0.000 2.253 102 K HA 0.450 4.770 4.320 0.000 0.000 0.277 102 K C -0.690 175.926 176.600 0.027 0.000 1.053 102 K CA -0.837 55.431 56.287 -0.031 0.000 0.892 102 K CB 0.958 33.438 32.500 -0.033 0.000 1.102 102 K HN 0.253 nan 8.250 nan 0.000 0.469 103 L N 3.638 124.894 121.223 0.055 0.000 2.276 103 L HA 0.242 4.582 4.340 0.000 0.000 0.286 103 L C -0.609 176.283 176.870 0.037 0.000 1.061 103 L CA 0.333 55.222 54.840 0.082 0.000 0.807 103 L CB 0.743 42.910 42.059 0.179 0.000 1.177 103 L HN 0.556 nan 8.230 nan 0.000 0.429 104 E N 5.691 125.915 120.200 0.040 0.000 2.222 104 E HA 0.463 4.813 4.350 0.000 0.000 0.267 104 E C -1.007 175.620 176.600 0.045 0.000 0.884 104 E CA -0.699 55.727 56.400 0.044 0.000 0.764 104 E CB 2.320 32.071 29.700 0.086 0.000 1.169 104 E HN 0.549 nan 8.360 nan 0.000 0.413 105 I N 3.119 123.701 120.570 0.020 0.000 2.428 105 I HA 0.311 4.481 4.170 0.000 0.000 0.296 105 I C -0.236 175.884 176.117 0.005 0.000 0.985 105 I CA -0.788 60.504 61.300 -0.014 0.000 1.260 105 I CB 0.743 38.697 38.000 -0.078 0.000 1.389 105 I HN 0.269 nan 8.210 nan 0.000 0.484 106 L N 6.488 127.711 121.223 0.000 0.000 2.296 106 L HA 0.626 4.966 4.340 0.000 0.000 0.286 106 L C -0.162 176.641 176.870 -0.111 0.000 1.023 106 L CA -0.638 54.238 54.840 0.060 0.000 0.812 106 L CB 1.235 43.369 42.059 0.126 0.000 1.223 106 L HN 0.729 nan 8.230 nan 0.000 0.421 107 R N 2.340 122.640 120.500 -0.334 0.000 2.846 107 R HA 0.880 5.220 4.340 0.000 0.000 0.263 107 R C -0.651 175.621 176.300 -0.047 0.000 1.080 107 R CA -0.916 55.028 56.100 -0.260 0.000 0.961 107 R CB 0.974 31.039 30.300 -0.392 0.000 1.231 107 R HN 0.475 nan 8.270 nan 0.000 0.465 108 A N 0.734 123.556 122.820 0.005 0.000 2.521 108 A HA 0.060 4.380 4.320 0.000 0.000 0.237 108 A C -0.273 177.447 177.584 0.228 0.000 1.087 108 A CA 0.234 52.331 52.037 0.101 0.000 0.777 108 A CB -0.217 18.818 19.000 0.059 0.000 1.035 108 A HN 0.698 nan 8.150 nan 0.000 0.510 109 D N -0.404 120.136 120.400 0.233 0.000 2.363 109 D HA 0.462 5.102 4.640 0.000 0.000 0.240 109 D C 0.034 176.504 176.300 0.282 0.000 1.236 109 D CA 1.595 55.772 54.000 0.294 0.000 0.927 109 D CB 0.987 41.873 40.800 0.144 0.000 1.150 109 D HN 0.837 nan 8.370 nan 0.000 0.458 110 A N 0.284 123.327 122.820 0.371 0.000 2.500 110 A HA 0.554 4.874 4.320 0.000 0.000 0.288 110 A C -0.656 177.185 177.584 0.427 0.000 1.045 110 A CA -0.586 51.647 52.037 0.325 0.000 0.830 110 A CB 0.958 20.143 19.000 0.309 0.000 1.337 110 A HN 0.517 nan 8.150 nan 0.000 0.400 111 A N 3.669 126.659 122.820 0.284 0.000 2.371 111 A HA 0.765 5.085 4.320 0.000 0.000 0.257 111 A C -2.382 175.374 177.584 0.287 0.000 1.089 111 A CA -1.233 50.977 52.037 0.288 0.000 0.794 111 A CB -0.396 18.681 19.000 0.129 0.000 1.029 111 A HN 0.530 nan 8.150 nan 0.000 0.488 112 P HA 0.217 nan 4.420 nan 0.000 0.270 112 P C -0.273 177.120 177.300 0.156 0.000 1.223 112 P CA 0.239 63.460 63.100 0.202 0.000 0.785 112 P CB 0.525 32.234 31.700 0.015 0.000 0.923 113 T N 1.144 115.798 114.554 0.166 0.000 3.241 113 T HA 0.254 4.604 4.350 0.000 0.000 0.387 113 T C -0.105 174.675 174.700 0.134 0.000 1.451 113 T CA -0.370 61.807 62.100 0.129 0.000 1.363 113 T CB -0.222 68.722 68.868 0.126 0.000 1.074 113 T HN 0.018 nan 8.240 nan 0.000 0.598 114 V N 2.537 122.507 119.914 0.093 0.000 2.901 114 V HA 0.300 4.420 4.120 0.000 0.000 0.307 114 V C 0.656 176.809 176.094 0.098 0.000 1.084 114 V CA 0.285 62.632 62.300 0.078 0.000 1.184 114 V CB 1.052 32.879 31.823 0.006 0.000 0.941 114 V HN 0.773 nan 8.190 nan 0.000 0.493 115 S N 3.497 119.273 115.700 0.128 0.000 2.537 115 S HA 0.688 5.158 4.470 0.000 0.000 0.270 115 S C -1.170 173.464 174.600 0.057 0.000 1.142 115 S CA -0.496 57.781 58.200 0.128 0.000 0.870 115 S CB 1.675 65.127 63.200 0.420 0.000 1.112 115 S HN 0.455 nan 8.310 nan 0.000 0.466 116 I N 2.553 123.010 120.570 -0.189 0.000 2.582 116 I HA 0.564 4.734 4.170 0.000 0.000 0.292 116 I C -1.550 174.234 176.117 -0.555 0.000 1.066 116 I CA -0.561 60.655 61.300 -0.141 0.000 1.053 116 I CB 1.638 39.642 38.000 0.006 0.000 1.241 116 I HN 0.554 nan 8.210 nan 0.000 0.421 117 F N 5.397 125.235 119.950 -0.187 0.000 2.540 117 F HA 0.492 5.019 4.527 0.000 0.000 0.317 117 F C -2.282 173.185 175.800 -0.555 0.000 1.104 117 F CA -2.421 55.387 58.000 -0.320 0.000 0.913 117 F CB 1.714 40.578 39.000 -0.227 0.000 1.170 117 F HN 0.150 nan 8.300 nan 0.000 0.450 118 P HA 0.173 nan 4.420 nan 0.000 0.271 118 P C -2.500 174.520 177.300 -0.465 0.000 1.226 118 P CA -1.221 61.269 63.100 -1.017 0.000 0.765 118 P CB 0.196 31.349 31.700 -0.911 0.000 0.835 119 P HA -0.110 nan 4.420 nan 0.000 0.212 119 P C 0.270 177.394 177.300 -0.293 0.000 1.069 119 P CA 0.716 63.521 63.100 -0.491 0.000 1.331 119 P CB -0.644 30.527 31.700 -0.883 0.000 1.513 120 S N 2.662 118.254 115.700 -0.181 0.000 3.116 120 S HA -0.141 4.329 4.470 0.000 0.000 0.373 120 S C 1.834 176.402 174.600 -0.053 0.000 1.193 120 S CA 0.555 58.700 58.200 -0.092 0.000 0.972 120 S CB 0.200 63.358 63.200 -0.071 0.000 0.671 120 S HN 0.522 nan 8.310 nan 0.000 0.488 121 S N 4.259 119.952 115.700 -0.011 0.000 2.368 121 S HA -0.265 4.205 4.470 0.000 0.000 0.226 121 S C 1.464 176.065 174.600 0.003 0.000 1.044 121 S CA 1.843 60.053 58.200 0.016 0.000 1.062 121 S CB -0.878 62.338 63.200 0.026 0.000 0.931 121 S HN 0.899 nan 8.310 nan 0.000 0.440 122 E N 1.130 121.326 120.200 -0.008 0.000 2.097 122 E HA -0.265 4.085 4.350 0.000 0.000 0.196 122 E C 2.401 178.989 176.600 -0.019 0.000 1.000 122 E CA 1.474 57.868 56.400 -0.011 0.000 0.804 122 E CB -0.271 29.421 29.700 -0.015 0.000 0.740 122 E HN 0.791 nan 8.360 nan 0.000 0.454 123 Q N 0.661 120.439 119.800 -0.036 0.000 2.224 123 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 123 Q C 2.129 178.108 176.000 -0.036 0.000 0.970 123 Q CA 0.669 56.444 55.803 -0.048 0.000 0.865 123 Q CB 0.082 28.772 28.738 -0.080 0.000 0.922 123 Q HN 0.300 nan 8.270 nan 0.000 0.445 124 L N -0.083 121.128 121.223 -0.021 0.000 2.027 124 L HA -0.125 4.215 4.340 0.000 0.000 0.206 124 L C 2.104 178.984 176.870 0.017 0.000 1.074 124 L CA 1.472 56.319 54.840 0.012 0.000 0.745 124 L CB -0.532 41.559 42.059 0.053 0.000 0.898 124 L HN 0.169 nan 8.230 nan 0.000 0.433 125 T N -1.675 112.887 114.554 0.013 0.000 3.202 125 T HA -0.142 4.209 4.350 0.000 0.000 0.267 125 T C 1.668 176.371 174.700 0.005 0.000 1.183 125 T CA 1.224 63.330 62.100 0.011 0.000 1.055 125 T CB -0.120 68.753 68.868 0.009 0.000 0.898 125 T HN 0.204 nan 8.240 nan 0.000 0.555 126 S N -1.016 114.684 115.700 0.000 0.000 2.687 126 S HA 0.440 4.910 4.470 0.000 0.000 0.247 126 S C 1.486 176.084 174.600 -0.003 0.000 1.050 126 S CA 0.524 58.722 58.200 -0.004 0.000 1.063 126 S CB 0.219 63.411 63.200 -0.012 0.000 1.039 126 S HN 0.638 nan 8.310 nan 0.000 0.580 127 G N 0.736 109.537 108.800 0.002 0.000 2.141 127 G HA2 -0.115 3.845 3.960 0.000 0.000 0.231 127 G HA3 -0.115 3.845 3.960 0.000 0.000 0.231 127 G C 0.269 175.166 174.900 -0.005 0.000 0.984 127 G CA -0.136 44.968 45.100 0.006 0.000 0.660 127 G HN 0.900 nan 8.290 nan 0.000 0.525 128 G N -0.551 108.235 108.800 -0.024 0.000 2.389 128 G HA2 0.786 4.747 3.960 0.000 0.000 0.317 128 G HA3 0.786 4.747 3.960 0.000 0.000 0.317 128 G C -0.105 174.747 174.900 -0.081 0.000 1.137 128 G CA 0.219 45.289 45.100 -0.050 0.000 0.870 128 G HN 1.591 nan 8.290 nan 0.000 0.496 129 A N 1.272 124.022 122.820 -0.116 0.000 2.545 129 A HA 0.655 4.976 4.320 0.000 0.000 0.300 129 A C -0.069 177.351 177.584 -0.272 0.000 1.252 129 A CA -0.507 51.402 52.037 -0.215 0.000 0.753 129 A CB 0.902 19.829 19.000 -0.121 0.000 1.144 129 A HN 0.570 nan 8.150 nan 0.000 0.457 130 S N 1.448 116.967 115.700 -0.301 0.000 2.461 130 S HA 0.396 4.867 4.470 0.000 0.000 0.322 130 S C -0.137 174.272 174.600 -0.318 0.000 1.063 130 S CA -0.409 57.625 58.200 -0.276 0.000 1.120 130 S CB 1.026 64.106 63.200 -0.200 0.000 0.968 130 S HN 0.528 nan 8.310 nan 0.000 0.467 131 V N 4.706 124.411 119.914 -0.349 0.000 2.304 131 V HA 0.249 4.369 4.120 0.000 0.000 0.262 131 V C 0.197 176.249 176.094 -0.070 0.000 1.061 131 V CA -0.607 61.541 62.300 -0.255 0.000 0.872 131 V CB 0.475 32.096 31.823 -0.336 0.000 1.077 131 V HN 0.614 nan 8.190 nan 0.000 0.480 132 V N 3.771 123.663 119.914 -0.036 0.000 2.607 132 V HA 0.361 4.481 4.120 0.000 0.000 0.289 132 V C 0.207 176.311 176.094 0.017 0.000 1.053 132 V CA -0.328 61.910 62.300 -0.105 0.000 0.996 132 V CB 1.580 33.159 31.823 -0.406 0.000 0.995 132 V HN 0.958 nan 8.190 nan 0.000 0.476 133 c N 6.555 125.103 118.600 -0.088 0.000 2.571 133 c HA 0.593 5.163 4.570 0.000 0.000 0.343 133 c C -0.906 173.132 174.090 -0.086 0.000 1.082 133 c CA -0.789 55.498 56.329 -0.069 0.000 1.339 133 c CB -0.593 41.825 42.510 -0.152 0.000 1.893 133 c HN 0.657 nan 8.230 nan 0.000 0.445 134 F N 6.744 126.793 119.950 0.164 0.000 2.404 134 F HA 0.497 5.025 4.527 0.001 0.000 0.358 134 F C 0.564 176.429 175.800 0.109 0.000 1.120 134 F CA -0.922 57.150 58.000 0.120 0.000 1.144 134 F CB 0.976 40.055 39.000 0.131 0.000 1.133 134 F HN 0.492 nan 8.300 nan 0.000 0.495 135 L N 2.634 124.037 121.223 0.299 0.000 2.387 135 L HA 0.532 4.873 4.340 0.000 0.000 0.259 135 L C -0.221 176.879 176.870 0.384 0.000 1.050 135 L CA -0.595 54.390 54.840 0.242 0.000 0.922 135 L CB -0.006 42.111 42.059 0.097 0.000 1.280 135 L HN 0.493 nan 8.230 nan 0.000 0.449 136 N N 1.489 120.374 118.700 0.308 0.000 2.366 136 N HA 0.160 4.901 4.740 0.000 0.000 0.277 136 N C -0.145 175.543 175.510 0.296 0.000 1.275 136 N CA -0.884 52.321 53.050 0.258 0.000 0.964 136 N CB 0.218 38.783 38.487 0.130 0.000 1.167 136 N HN 0.546 nan 8.380 nan 0.000 0.568 137 N N 0.922 119.709 118.700 0.145 0.000 2.837 137 N HA -0.208 4.532 4.740 0.000 0.000 0.293 137 N C -1.150 174.506 175.510 0.243 0.000 1.035 137 N CA 1.071 54.191 53.050 0.116 0.000 0.831 137 N CB -1.172 37.372 38.487 0.095 0.000 0.957 137 N HN 0.344 nan 8.380 nan 0.000 0.594 138 F N -0.692 119.366 119.950 0.180 0.000 2.631 138 F HA 0.825 5.352 4.527 0.000 0.000 0.328 138 F C -0.671 175.297 175.800 0.281 0.000 1.067 138 F CA -1.502 56.607 58.000 0.182 0.000 0.969 138 F CB 1.376 40.401 39.000 0.043 0.000 1.332 138 F HN 0.060 nan 8.300 nan 0.000 0.490 139 Y N 0.670 121.243 120.300 0.456 0.000 2.457 139 Y HA 0.435 4.985 4.550 0.001 0.000 0.322 139 Y C -3.127 173.026 175.900 0.422 0.000 1.218 139 Y CA -1.987 56.312 58.100 0.332 0.000 1.116 139 Y CB 1.745 40.362 38.460 0.260 0.000 1.335 139 Y HN 0.463 nan 8.280 nan 0.000 0.452 140 P HA 0.058 nan 4.420 nan 0.000 0.273 140 P C -0.104 176.917 177.300 -0.465 0.000 1.252 140 P CA 0.492 63.066 63.100 -0.877 0.000 0.809 140 P CB 0.652 32.054 31.700 -0.497 0.000 1.017 141 K N -0.572 119.400 120.400 -0.714 0.000 2.228 141 K HA 0.026 4.346 4.320 0.000 0.000 0.202 141 K C -0.092 176.400 176.600 -0.180 0.000 1.051 141 K CA 0.785 56.678 56.287 -0.657 0.000 0.960 141 K CB -0.474 31.200 32.500 -1.376 0.000 0.743 141 K HN 0.263 nan 8.250 nan 0.000 0.458 142 D N 2.008 122.249 120.400 -0.265 0.000 2.426 142 D HA 0.081 4.721 4.640 0.000 0.000 0.261 142 D C -0.329 175.906 176.300 -0.109 0.000 1.245 142 D CA 0.854 54.762 54.000 -0.153 0.000 0.917 142 D CB 0.562 41.293 40.800 -0.115 0.000 1.123 142 D HN 0.256 nan 8.370 nan 0.000 0.508 143 I N 2.052 122.588 120.570 -0.057 0.000 3.004 143 I HA 0.208 4.378 4.170 0.000 0.000 0.305 143 I C -1.406 174.726 176.117 0.025 0.000 1.312 143 I CA -0.785 60.445 61.300 -0.116 0.000 0.992 143 I CB 2.205 39.920 38.000 -0.475 0.000 1.282 143 I HN 0.106 nan 8.210 nan 0.000 0.449 144 N N 4.508 123.197 118.700 -0.018 0.000 2.352 144 N HA 0.398 5.138 4.740 0.000 0.000 0.291 144 N C -1.428 174.051 175.510 -0.052 0.000 1.040 144 N CA -0.283 52.770 53.050 0.005 0.000 0.864 144 N CB 3.066 41.557 38.487 0.007 0.000 1.440 144 N HN 0.241 nan 8.380 nan 0.000 0.483 145 V N 1.754 121.629 119.914 -0.064 0.000 2.732 145 V HA 0.511 4.632 4.120 0.000 0.000 0.310 145 V C -0.580 175.422 176.094 -0.153 0.000 1.053 145 V CA -0.387 61.819 62.300 -0.156 0.000 0.957 145 V CB 1.923 33.610 31.823 -0.227 0.000 1.018 145 V HN 0.610 nan 8.190 nan 0.000 0.452 146 K N 4.126 124.379 120.400 -0.245 0.000 2.443 146 K HA 0.459 4.779 4.320 0.000 0.000 0.252 146 K C -2.011 174.440 176.600 -0.248 0.000 0.933 146 K CA -0.502 55.691 56.287 -0.156 0.000 0.792 146 K CB 1.552 34.002 32.500 -0.085 0.000 1.185 146 K HN 0.721 nan 8.250 nan 0.000 0.425 147 W N 3.312 124.617 121.300 0.009 0.000 2.478 147 W HA 0.447 5.107 4.660 0.000 0.000 0.318 147 W C -0.359 176.167 176.519 0.011 0.000 1.062 147 W CA -0.639 56.721 57.345 0.026 0.000 1.210 147 W CB 1.689 31.168 29.460 0.033 0.000 1.325 147 W HN 0.192 nan 8.180 nan 0.000 0.496 148 K N 4.640 125.231 120.400 0.318 0.000 2.613 148 K HA 0.407 4.727 4.320 0.000 0.000 0.248 148 K C -1.083 175.553 176.600 0.059 0.000 0.959 148 K CA -0.666 55.697 56.287 0.127 0.000 0.855 148 K CB 1.519 34.044 32.500 0.041 0.000 1.143 148 K HN 0.382 nan 8.250 nan 0.000 0.437 149 I N 3.157 123.680 120.570 -0.078 0.000 2.307 149 I HA 0.091 4.261 4.170 0.000 0.000 0.287 149 I C -0.300 175.579 176.117 -0.396 0.000 1.054 149 I CA -0.293 60.786 61.300 -0.369 0.000 1.218 149 I CB 0.734 38.536 38.000 -0.330 0.000 1.398 149 I HN 0.605 nan 8.210 nan 0.000 0.475 150 D N 6.041 126.220 120.400 -0.368 0.000 3.082 150 D HA -0.181 4.460 4.640 0.000 0.000 0.234 150 D C 1.223 177.428 176.300 -0.157 0.000 1.159 150 D CA 1.258 55.114 54.000 -0.239 0.000 0.875 150 D CB -0.285 40.392 40.800 -0.204 0.000 0.946 150 D HN 1.130 nan 8.370 nan 0.000 0.411 151 G N 0.662 109.394 108.800 -0.112 0.000 2.322 151 G HA2 -0.380 3.581 3.960 0.000 0.000 0.264 151 G HA3 -0.380 3.581 3.960 0.000 0.000 0.264 151 G C 0.465 175.328 174.900 -0.062 0.000 0.992 151 G CA 0.887 45.944 45.100 -0.072 0.000 0.624 151 G HN 0.778 nan 8.290 nan 0.000 0.543 152 S N 0.670 116.317 115.700 -0.087 0.000 2.422 152 S HA 0.436 4.906 4.470 0.000 0.000 0.298 152 S C 0.349 174.932 174.600 -0.027 0.000 1.118 152 S CA -0.240 57.922 58.200 -0.064 0.000 1.083 152 S CB 0.996 64.140 63.200 -0.094 0.000 0.971 152 S HN 0.378 nan 8.310 nan 0.000 0.478 153 E N 4.009 124.210 120.200 0.002 0.000 2.175 153 E HA -0.055 4.295 4.350 0.000 0.000 0.247 153 E C 0.308 176.942 176.600 0.057 0.000 1.259 153 E CA -0.138 56.287 56.400 0.042 0.000 0.969 153 E CB 0.149 29.868 29.700 0.032 0.000 1.051 153 E HN 0.384 nan 8.360 nan 0.000 0.448 154 R N 2.970 123.525 120.500 0.092 0.000 2.615 154 R HA 0.043 4.383 4.340 0.000 0.000 0.270 154 R C 0.685 177.050 176.300 0.108 0.000 1.081 154 R CA 0.541 56.686 56.100 0.075 0.000 1.154 154 R CB 0.768 31.103 30.300 0.058 0.000 1.063 154 R HN 0.576 nan 8.270 nan 0.000 0.519 155 Q N 0.735 120.570 119.800 0.058 0.000 2.620 155 Q HA 0.235 4.575 4.340 0.000 0.000 0.232 155 Q C -0.213 175.803 176.000 0.026 0.000 0.836 155 Q CA -0.192 55.649 55.803 0.064 0.000 0.938 155 Q CB 0.390 29.157 28.738 0.049 0.000 1.242 155 Q HN 0.607 nan 8.270 nan 0.000 0.624 156 N N 0.017 118.716 118.700 -0.001 0.000 2.354 156 N HA 0.103 4.843 4.740 0.000 0.000 0.246 156 N C 0.791 176.258 175.510 -0.071 0.000 1.285 156 N CA 1.327 54.363 53.050 -0.023 0.000 0.925 156 N CB 0.706 39.185 38.487 -0.014 0.000 1.174 156 N HN 0.496 nan 8.380 nan 0.000 0.478 157 G N -1.107 107.649 108.800 -0.074 0.000 2.189 157 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 157 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 157 G C -0.124 174.669 174.900 -0.179 0.000 0.975 157 G CA 0.328 45.358 45.100 -0.117 0.000 0.644 157 G HN 0.436 nan 8.290 nan 0.000 0.537 158 V N 1.418 121.240 119.914 -0.152 0.000 2.383 158 V HA 0.722 4.843 4.120 0.000 0.000 0.275 158 V C 0.437 176.515 176.094 -0.026 0.000 1.036 158 V CA -0.332 61.882 62.300 -0.143 0.000 0.889 158 V CB 1.495 33.291 31.823 -0.046 0.000 0.985 158 V HN 0.319 nan 8.190 nan 0.000 0.459 159 L N 5.918 127.131 121.223 -0.018 0.000 2.422 159 L HA 0.693 5.033 4.340 0.000 0.000 0.264 159 L C -0.837 176.021 176.870 -0.019 0.000 0.984 159 L CA -0.612 54.219 54.840 -0.016 0.000 0.819 159 L CB 2.580 44.620 42.059 -0.031 0.000 1.330 159 L HN 0.725 nan 8.230 nan 0.000 0.410 160 N N 0.790 119.430 118.700 -0.100 0.000 2.287 160 N HA 0.366 5.107 4.740 0.000 0.000 0.289 160 N C -1.460 173.833 175.510 -0.361 0.000 1.066 160 N CA -0.579 52.343 53.050 -0.213 0.000 0.841 160 N CB 2.233 40.546 38.487 -0.291 0.000 1.599 160 N HN 0.334 nan 8.380 nan 0.000 0.476 161 S N 0.930 116.472 115.700 -0.262 0.000 2.473 161 S HA 0.541 5.011 4.470 0.000 0.000 0.307 161 S C -1.080 173.445 174.600 -0.123 0.000 1.094 161 S CA -0.738 57.364 58.200 -0.164 0.000 1.070 161 S CB 0.658 63.856 63.200 -0.004 0.000 1.019 161 S HN 0.447 nan 8.310 nan 0.000 0.480 162 W N 3.874 125.238 121.300 0.106 0.000 2.390 162 W HA 0.262 4.922 4.660 0.000 0.000 0.312 162 W C 0.915 177.483 176.519 0.081 0.000 1.123 162 W CA -0.754 56.660 57.345 0.115 0.000 1.202 162 W CB 1.048 30.582 29.460 0.122 0.000 1.251 162 W HN 0.717 nan 8.180 nan 0.000 0.511 163 T N -0.826 113.888 114.554 0.267 0.000 2.788 163 T HA 0.061 4.411 4.350 0.000 0.000 0.287 163 T C -0.116 174.668 174.700 0.140 0.000 1.007 163 T CA -0.480 61.701 62.100 0.135 0.000 1.005 163 T CB 1.702 70.597 68.868 0.046 0.000 1.012 163 T HN 0.237 nan 8.240 nan 0.000 0.530 164 D N -0.150 120.275 120.400 0.041 0.000 2.329 164 D HA 0.132 4.772 4.640 0.000 0.000 0.246 164 D C 0.198 176.368 176.300 -0.216 0.000 1.111 164 D CA -0.438 53.550 54.000 -0.019 0.000 0.941 164 D CB 0.937 41.719 40.800 -0.031 0.000 1.169 164 D HN 0.709 nan 8.370 nan 0.000 0.441 165 Q N 1.257 120.759 119.800 -0.497 0.000 2.394 165 Q HA -0.117 4.223 4.340 0.000 0.000 0.347 165 Q C -0.208 175.553 176.000 -0.397 0.000 1.144 165 Q CA 0.576 55.881 55.803 -0.830 0.000 1.050 165 Q CB 0.449 28.719 28.738 -0.779 0.000 1.188 165 Q HN 0.464 nan 8.270 nan 0.000 0.406 166 D N 1.863 122.058 120.400 -0.341 0.000 2.345 166 D HA 0.025 4.665 4.640 0.000 0.000 0.247 166 D C 0.080 176.282 176.300 -0.163 0.000 1.108 166 D CA 0.007 53.889 54.000 -0.198 0.000 0.894 166 D CB 1.270 41.978 40.800 -0.154 0.000 1.203 166 D HN 0.636 nan 8.370 nan 0.000 0.430 167 S N 3.309 118.938 115.700 -0.118 0.000 2.359 167 S HA -0.133 4.337 4.470 0.000 0.000 0.224 167 S C 1.686 176.243 174.600 -0.071 0.000 1.035 167 S CA 0.836 58.981 58.200 -0.090 0.000 1.018 167 S CB 0.144 63.304 63.200 -0.067 0.000 0.876 167 S HN 0.510 nan 8.310 nan 0.000 0.448 168 K N 1.125 121.488 120.400 -0.062 0.000 1.997 168 K HA -0.072 4.249 4.320 0.000 0.000 0.212 168 K C 1.927 178.489 176.600 -0.063 0.000 1.033 168 K CA 1.690 57.948 56.287 -0.048 0.000 0.950 168 K CB -0.847 31.633 32.500 -0.034 0.000 0.751 168 K HN 0.472 nan 8.250 nan 0.000 0.444 169 D N -0.434 119.924 120.400 -0.069 0.000 2.310 169 D HA -0.060 4.581 4.640 0.000 0.000 0.212 169 D C 0.256 176.485 176.300 -0.117 0.000 0.965 169 D CA 0.882 54.836 54.000 -0.077 0.000 0.879 169 D CB 0.115 40.885 40.800 -0.050 0.000 0.921 169 D HN 0.098 nan 8.370 nan 0.000 0.510 170 S N -2.024 113.583 115.700 -0.155 0.000 2.931 170 S HA -0.190 4.280 4.470 0.000 0.000 0.271 170 S C 0.517 174.980 174.600 -0.229 0.000 1.309 170 S CA 0.947 59.012 58.200 -0.224 0.000 1.181 170 S CB -2.690 60.358 63.200 -0.253 0.000 1.435 170 S HN 0.865 nan 8.310 nan 0.000 0.670 171 T N -0.299 114.167 114.554 -0.146 0.000 2.922 171 T HA 0.721 5.071 4.350 0.000 0.000 0.285 171 T C 0.124 174.711 174.700 -0.188 0.000 1.005 171 T CA -0.505 61.580 62.100 -0.025 0.000 1.061 171 T CB 0.892 69.774 68.868 0.023 0.000 1.007 171 T HN 0.169 nan 8.240 nan 0.000 0.502 172 Y N 0.241 120.341 120.300 -0.334 0.000 2.564 172 Y HA 0.734 5.284 4.550 0.001 0.000 0.347 172 Y C 1.050 176.562 175.900 -0.647 0.000 1.284 172 Y CA -1.144 56.666 58.100 -0.482 0.000 1.449 172 Y CB 1.079 39.183 38.460 -0.593 0.000 1.606 172 Y HN 0.849 nan 8.280 nan 0.000 0.594 173 S N -0.052 115.502 115.700 -0.242 0.000 2.611 173 S HA 0.657 5.128 4.470 0.000 0.000 0.268 173 S C -1.527 173.254 174.600 0.302 0.000 1.156 173 S CA -0.898 57.304 58.200 0.004 0.000 0.817 173 S CB 2.237 65.463 63.200 0.043 0.000 1.122 173 S HN 0.569 nan 8.310 nan 0.000 0.466 174 M N 1.724 121.535 119.600 0.351 0.000 2.682 174 M HA 0.616 5.096 4.480 0.000 0.000 0.272 174 M C -2.021 174.376 176.300 0.162 0.000 1.232 174 M CA -0.298 55.096 55.300 0.156 0.000 0.849 174 M CB 2.141 34.785 32.600 0.074 0.000 1.695 174 M HN 0.754 nan 8.290 nan 0.000 0.481 175 S N 1.518 117.251 115.700 0.055 0.000 2.750 175 S HA 0.496 4.966 4.470 0.000 0.000 0.276 175 S C -1.313 173.300 174.600 0.023 0.000 1.165 175 S CA -0.593 57.701 58.200 0.158 0.000 1.047 175 S CB 1.639 65.041 63.200 0.337 0.000 1.056 175 S HN 0.688 nan 8.310 nan 0.000 0.481 176 S N 2.459 118.186 115.700 0.045 0.000 2.499 176 S HA 0.718 5.188 4.470 0.000 0.000 0.279 176 S C -0.554 174.236 174.600 0.317 0.000 1.219 176 S CA -0.099 58.200 58.200 0.165 0.000 1.062 176 S CB 0.815 64.129 63.200 0.191 0.000 0.978 176 S HN 0.806 nan 8.310 nan 0.000 0.489 177 T N 5.032 119.700 114.554 0.190 0.000 2.965 177 T HA 0.363 4.713 4.350 0.000 0.000 0.306 177 T C -1.066 173.515 174.700 -0.197 0.000 0.991 177 T CA -0.417 61.692 62.100 0.015 0.000 1.001 177 T CB 0.799 69.632 68.868 -0.060 0.000 0.984 177 T HN 0.594 nan 8.240 nan 0.000 0.446 178 L N 4.109 125.007 121.223 -0.542 0.000 2.289 178 L HA 0.784 5.124 4.340 0.000 0.000 0.285 178 L C -0.415 176.199 176.870 -0.427 0.000 1.049 178 L CA 0.282 54.728 54.840 -0.656 0.000 0.804 178 L CB 1.317 42.624 42.059 -1.253 0.000 1.195 178 L HN 0.508 nan 8.230 nan 0.000 0.428 179 T N 6.103 120.490 114.554 -0.278 0.000 2.824 179 T HA 0.601 4.952 4.350 0.000 0.000 0.282 179 T C -0.296 174.320 174.700 -0.141 0.000 0.993 179 T CA -0.421 61.558 62.100 -0.202 0.000 0.967 179 T CB 1.161 69.940 68.868 -0.148 0.000 0.960 179 T HN 0.483 nan 8.240 nan 0.000 0.441 180 L N 1.502 122.660 121.223 -0.109 0.000 2.299 180 L HA 0.584 4.924 4.340 0.000 0.000 0.268 180 L C 1.633 178.498 176.870 -0.009 0.000 1.012 180 L CA -1.192 53.629 54.840 -0.031 0.000 0.816 180 L CB 0.880 42.965 42.059 0.044 0.000 1.355 180 L HN 0.711 nan 8.230 nan 0.000 0.457 181 T N -2.856 111.713 114.554 0.026 0.000 3.434 181 T HA 0.096 4.446 4.350 0.000 0.000 0.249 181 T C 0.861 175.590 174.700 0.049 0.000 1.050 181 T CA 0.323 62.439 62.100 0.026 0.000 0.952 181 T CB -0.326 68.558 68.868 0.027 0.000 1.046 181 T HN 0.807 nan 8.240 nan 0.000 0.590 182 K N 0.130 120.571 120.400 0.067 0.000 10.669 182 K HA -0.318 4.002 4.320 0.000 0.000 0.523 182 K C 0.540 177.251 176.600 0.186 0.000 0.380 182 K CA 2.177 58.532 56.287 0.114 0.000 1.946 182 K CB -1.919 30.623 32.500 0.069 0.000 0.755 182 K HN 0.349 nan 8.250 nan 0.000 1.190 183 D N 0.831 121.297 120.400 0.109 0.000 2.310 183 D HA -0.069 4.572 4.640 0.000 0.000 0.212 183 D C 1.621 177.970 176.300 0.082 0.000 0.965 183 D CA 1.421 55.467 54.000 0.077 0.000 0.879 183 D CB -0.125 40.695 40.800 0.034 0.000 0.921 183 D HN 0.447 nan 8.370 nan 0.000 0.510 184 E N -0.505 119.766 120.200 0.119 0.000 2.265 184 E HA -0.194 4.156 4.350 0.000 0.000 0.196 184 E C 1.685 178.441 176.600 0.260 0.000 0.996 184 E CA 0.773 57.260 56.400 0.144 0.000 0.832 184 E CB -0.136 29.638 29.700 0.123 0.000 0.756 184 E HN 0.492 nan 8.360 nan 0.000 0.491 185 Y N 0.130 120.514 120.300 0.141 0.000 2.314 185 Y HA 0.287 4.838 4.550 0.000 0.000 0.294 185 Y C 1.514 177.548 175.900 0.223 0.000 1.139 185 Y CA 0.941 59.191 58.100 0.250 0.000 1.162 185 Y CB -0.140 38.383 38.460 0.104 0.000 1.121 185 Y HN -0.069 nan 8.280 nan 0.000 0.529 186 E N 0.789 120.896 120.200 -0.155 0.000 2.520 186 E HA -0.104 4.246 4.350 0.000 0.000 0.201 186 E C 1.563 178.041 176.600 -0.204 0.000 1.122 186 E CA 0.554 56.759 56.400 -0.325 0.000 0.896 186 E CB 0.022 29.671 29.700 -0.084 0.000 0.891 186 E HN 0.670 nan 8.360 nan 0.000 0.533 187 R N -1.335 119.065 120.500 -0.168 0.000 2.191 187 R HA 0.146 4.486 4.340 0.000 0.000 0.196 187 R C 0.985 177.086 176.300 -0.333 0.000 0.991 187 R CA 0.052 56.012 56.100 -0.234 0.000 1.075 187 R CB 0.109 30.261 30.300 -0.246 0.000 1.040 187 R HN 0.036 nan 8.270 nan 0.000 0.526 188 H N -0.132 118.868 119.070 -0.116 0.000 2.517 188 H HA 0.291 4.847 4.556 0.000 0.000 0.346 188 H C -0.085 175.091 175.328 -0.254 0.000 1.222 188 H CA -0.573 55.368 56.048 -0.178 0.000 1.314 188 H CB 1.661 31.291 29.762 -0.220 0.000 1.609 188 H HN 0.113 nan 8.280 nan 0.000 0.571 189 N N -0.402 118.193 118.700 -0.174 0.000 2.168 189 N HA -0.056 4.684 4.740 0.000 0.000 0.216 189 N C -0.556 174.751 175.510 -0.338 0.000 1.259 189 N CA 0.248 53.165 53.050 -0.223 0.000 0.902 189 N CB 1.001 39.399 38.487 -0.148 0.000 1.079 189 N HN 0.331 nan 8.380 nan 0.000 0.507 190 S N 0.267 115.680 115.700 -0.479 0.000 2.552 190 S HA 0.539 5.009 4.470 0.000 0.000 0.314 190 S C -1.611 172.596 174.600 -0.655 0.000 1.099 190 S CA -0.414 57.509 58.200 -0.460 0.000 1.070 190 S CB 0.278 63.328 63.200 -0.251 0.000 0.998 190 S HN 0.108 nan 8.310 nan 0.000 0.474 191 Y N 2.121 122.295 120.300 -0.210 0.000 2.393 191 Y HA 0.625 5.175 4.550 0.000 0.000 0.341 191 Y C 0.830 176.797 175.900 0.111 0.000 0.988 191 Y CA -0.587 57.531 58.100 0.030 0.000 1.078 191 Y CB 2.258 40.826 38.460 0.180 0.000 1.203 191 Y HN 0.691 nan 8.280 nan 0.000 0.453 192 T N -0.468 114.249 114.554 0.271 0.000 2.896 192 T HA 0.623 4.974 4.350 0.000 0.000 0.297 192 T C -1.507 173.212 174.700 0.032 0.000 1.108 192 T CA -0.747 61.430 62.100 0.129 0.000 1.004 192 T CB 1.544 70.434 68.868 0.036 0.000 1.159 192 T HN 0.825 nan 8.240 nan 0.000 0.499 193 c N 2.369 120.878 118.600 -0.152 0.000 2.431 193 c HA 0.674 5.244 4.570 0.000 0.000 0.321 193 c C -0.844 173.083 174.090 -0.272 0.000 1.202 193 c CA -0.306 55.750 56.329 -0.455 0.000 1.398 193 c CB 0.356 42.514 42.510 -0.585 0.000 2.047 193 c HN 1.015 nan 8.230 nan 0.000 0.465 194 E N 4.135 124.172 120.200 -0.272 0.000 2.149 194 E HA 0.514 4.864 4.350 0.000 0.000 0.255 194 E C -0.459 176.042 176.600 -0.165 0.000 0.888 194 E CA -0.159 56.143 56.400 -0.163 0.000 0.742 194 E CB 1.618 31.254 29.700 -0.107 0.000 1.164 194 E HN 0.793 nan 8.360 nan 0.000 0.422 195 A N 2.806 125.542 122.820 -0.141 0.000 2.301 195 A HA 0.476 4.796 4.320 0.000 0.000 0.298 195 A C -0.082 177.451 177.584 -0.085 0.000 1.185 195 A CA -0.311 51.649 52.037 -0.129 0.000 0.830 195 A CB 0.775 19.699 19.000 -0.127 0.000 1.112 195 A HN 0.418 nan 8.150 nan 0.000 0.508 196 T N 3.233 117.744 114.554 -0.072 0.000 2.892 196 T HA 0.411 4.761 4.350 0.000 0.000 0.311 196 T C -0.833 173.868 174.700 0.003 0.000 1.033 196 T CA -0.099 61.978 62.100 -0.038 0.000 0.991 196 T CB -0.017 68.830 68.868 -0.035 0.000 0.981 196 T HN 0.735 nan 8.240 nan 0.000 0.457 197 H N 2.975 121.974 119.070 -0.119 0.000 2.782 197 H HA 0.300 4.857 4.556 0.000 0.000 0.347 197 H C 1.109 176.393 175.328 -0.073 0.000 1.038 197 H CA -0.691 55.280 56.048 -0.129 0.000 1.255 197 H CB 1.250 30.880 29.762 -0.219 0.000 1.623 197 H HN 0.610 nan 8.280 nan 0.000 0.525 198 K N 2.161 122.393 120.400 -0.280 0.000 2.635 198 K HA -0.330 3.990 4.320 0.000 0.000 0.203 198 K C 1.040 177.415 176.600 -0.376 0.000 0.873 198 K CA 2.966 59.065 56.287 -0.314 0.000 0.919 198 K CB -0.561 31.804 32.500 -0.224 0.000 1.309 198 K HN 0.675 nan 8.250 nan 0.000 0.542 199 T N -0.268 113.895 114.554 -0.651 0.000 2.946 199 T HA -0.096 4.254 4.350 0.000 0.000 0.270 199 T C 0.655 175.250 174.700 -0.175 0.000 1.129 199 T CA 1.166 63.073 62.100 -0.322 0.000 1.103 199 T CB -0.188 68.527 68.868 -0.255 0.000 0.839 199 T HN 0.314 nan 8.240 nan 0.000 0.544 200 S N -1.069 114.528 115.700 -0.172 0.000 2.535 200 S HA 0.359 4.829 4.470 0.000 0.000 0.272 200 S C 1.047 175.602 174.600 -0.075 0.000 1.149 200 S CA -0.442 57.702 58.200 -0.093 0.000 0.888 200 S CB 1.605 64.766 63.200 -0.065 0.000 1.110 200 S HN 0.272 nan 8.310 nan 0.000 0.463 201 T N 0.537 115.060 114.554 -0.053 0.000 2.851 201 T HA 0.047 4.398 4.350 0.000 0.000 0.262 201 T C 0.934 175.614 174.700 -0.035 0.000 1.043 201 T CA 0.896 62.971 62.100 -0.041 0.000 1.140 201 T CB -0.509 68.341 68.868 -0.031 0.000 0.872 201 T HN 0.742 nan 8.240 nan 0.000 0.446 202 S N 3.259 118.940 115.700 -0.032 0.000 2.473 202 S HA 0.434 4.904 4.470 0.000 0.000 0.312 202 S C -2.578 172.004 174.600 -0.030 0.000 1.087 202 S CA -1.619 56.565 58.200 -0.028 0.000 1.077 202 S CB 0.075 63.262 63.200 -0.022 0.000 1.065 202 S HN 0.273 nan 8.310 nan 0.000 0.510 203 P HA -0.064 nan 4.420 nan 0.000 0.266 203 P C -0.373 176.905 177.300 -0.037 0.000 1.162 203 P CA 0.321 63.398 63.100 -0.039 0.000 0.758 203 P CB 0.332 32.006 31.700 -0.043 0.000 0.774 204 I N 2.398 122.945 120.570 -0.039 0.000 2.396 204 I HA 0.290 4.460 4.170 0.000 0.000 0.292 204 I C 0.675 176.762 176.117 -0.049 0.000 0.999 204 I CA -0.737 60.544 61.300 -0.032 0.000 1.310 204 I CB 1.469 39.456 38.000 -0.020 0.000 1.404 204 I HN 0.165 nan 8.210 nan 0.000 0.496 205 V N 3.323 123.212 119.914 -0.041 0.000 2.733 205 V HA 0.604 4.724 4.120 0.000 0.000 0.306 205 V C -0.858 175.215 176.094 -0.035 0.000 1.084 205 V CA -0.808 61.460 62.300 -0.053 0.000 0.905 205 V CB 1.925 33.719 31.823 -0.047 0.000 1.010 205 V HN 0.561 nan 8.190 nan 0.000 0.424 206 K N 2.443 122.817 120.400 -0.044 0.000 2.203 206 K HA 0.862 5.183 4.320 0.000 0.000 0.251 206 K C -0.698 175.920 176.600 0.029 0.000 0.944 206 K CA -0.405 55.874 56.287 -0.013 0.000 0.829 206 K CB 2.164 34.648 32.500 -0.027 0.000 1.125 206 K HN 0.965 nan 8.250 nan 0.000 0.430 207 S N 1.105 116.850 115.700 0.075 0.000 2.570 207 S HA 0.709 5.179 4.470 0.000 0.000 0.270 207 S C -1.489 173.254 174.600 0.237 0.000 1.149 207 S CA -0.848 57.441 58.200 0.148 0.000 0.837 207 S CB 1.333 64.577 63.200 0.074 0.000 1.124 207 S HN 0.543 nan 8.310 nan 0.000 0.465 208 F N 0.417 120.439 119.950 0.119 0.000 2.668 208 F HA 0.741 5.268 4.527 0.001 0.000 0.309 208 F C -1.876 174.044 175.800 0.200 0.000 1.117 208 F CA -0.679 57.394 58.000 0.122 0.000 0.951 208 F CB 1.282 40.344 39.000 0.102 0.000 1.323 208 F HN 0.438 nan 8.300 nan 0.000 0.451 209 N N 2.827 121.414 118.700 -0.189 0.000 2.249 209 N HA 0.313 5.054 4.740 0.000 0.000 0.296 209 N C 0.405 175.856 175.510 -0.098 0.000 1.051 209 N CA -0.776 52.087 53.050 -0.313 0.000 0.815 209 N CB 2.407 40.821 38.487 -0.122 0.000 1.487 209 N HN 0.644 nan 8.380 nan 0.000 0.475 210 R N 0.412 120.829 120.500 -0.137 0.000 2.208 210 R HA -0.189 4.151 4.340 0.000 0.000 0.262 210 R C 0.853 177.213 176.300 0.099 0.000 1.166 210 R CA 1.405 57.527 56.100 0.037 0.000 0.987 210 R CB -0.592 29.631 30.300 -0.128 0.000 0.887 210 R HN 0.671 nan 8.270 nan 0.000 0.459 211 A N 0.000 122.848 122.820 0.046 0.000 2.254 211 A HA 0.000 4.320 4.320 0.000 0.000 0.244 211 A CA 0.000 52.071 52.037 0.056 0.000 0.836 211 A CB 0.000 19.011 19.000 0.018 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486