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 3oto_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 -0.001 0.000 0.946 2 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 3 N N 0.797 119.498 118.700 0.001 0.000 1.968 3 N HA 0.413 5.153 4.740 -0.000 0.000 0.151 3 N C -0.267 175.250 175.510 0.012 0.000 1.344 3 N CA 0.001 53.056 53.050 0.007 0.000 1.057 3 N CB -0.296 38.198 38.487 0.012 0.000 1.232 3 N HN 0.162 nan 8.380 nan 0.000 0.355 4 K N -0.068 120.343 120.400 0.019 0.000 6.703 4 K HA -0.100 4.220 4.320 -0.000 0.000 0.800 4 K C -0.488 176.123 176.600 0.019 0.000 2.378 4 K CA 0.281 56.581 56.287 0.022 0.000 1.724 4 K CB -1.247 31.265 32.500 0.020 0.000 2.267 4 K HN 0.526 nan 8.250 nan 0.000 0.261 5 I N -0.191 120.398 120.570 0.033 0.000 2.751 5 I HA 0.157 4.327 4.170 -0.000 0.000 0.187 5 I C 0.798 176.920 176.117 0.010 0.000 1.359 5 I CA 0.055 61.383 61.300 0.046 0.000 0.651 5 I CB -0.044 38.032 38.000 0.128 0.000 1.814 5 I HN 0.577 nan 8.210 nan 0.000 1.039 6 H N 0.681 119.688 119.070 -0.105 0.000 2.638 6 H HA 0.389 4.945 4.556 -0.000 0.000 0.303 6 H C -2.212 172.970 175.328 -0.243 0.000 1.034 6 H CA -1.940 53.954 56.048 -0.257 0.000 1.225 6 H CB 1.190 30.815 29.762 -0.228 0.000 1.394 6 H HN 0.262 nan 8.280 nan 0.000 0.477 7 P HA -0.330 nan 4.420 nan 0.000 0.221 7 P C 1.361 178.565 177.300 -0.159 0.000 1.160 7 P CA 1.913 64.813 63.100 -0.333 0.000 0.933 7 P CB 0.267 31.675 31.700 -0.488 0.000 0.793 8 I N -1.227 119.237 120.570 -0.178 0.000 2.091 8 I HA -0.249 3.921 4.170 -0.000 0.000 0.239 8 I C 2.616 178.761 176.117 0.047 0.000 1.061 8 I CA 2.147 63.467 61.300 0.033 0.000 1.317 8 I CB -1.566 36.555 38.000 0.201 0.000 1.031 8 I HN 0.043 nan 8.210 nan 0.000 0.401 9 G N 0.339 109.237 108.800 0.163 0.000 2.469 9 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 9 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 9 G C 1.703 176.602 174.900 -0.001 0.000 1.150 9 G CA 0.732 45.838 45.100 0.011 0.000 0.763 9 G HN 0.388 nan 8.290 nan 0.000 0.561 10 F N 1.064 120.956 119.950 -0.096 0.000 2.126 10 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 10 F C 1.905 177.634 175.800 -0.119 0.000 1.096 10 F CA 1.079 59.014 58.000 -0.109 0.000 1.255 10 F CB 0.244 39.172 39.000 -0.120 0.000 0.997 10 F HN -0.009 nan 8.300 nan 0.000 0.479 11 R N 0.663 121.298 120.500 0.224 0.000 3.472 11 R HA 0.239 4.579 4.340 -0.000 0.000 0.322 11 R C 0.868 177.097 176.300 -0.117 0.000 1.330 11 R CA -0.198 55.958 56.100 0.092 0.000 1.387 11 R CB 0.085 30.439 30.300 0.089 0.000 1.446 11 R HN 0.363 nan 8.270 nan 0.000 0.628 12 L N -0.609 120.464 121.223 -0.249 0.000 2.217 12 L HA 0.011 4.351 4.340 -0.000 0.000 0.211 12 L C 2.098 178.560 176.870 -0.680 0.000 1.107 12 L CA 1.156 55.633 54.840 -0.606 0.000 0.783 12 L CB -0.186 41.424 42.059 -0.747 0.000 0.919 12 L HN 0.550 nan 8.230 nan 0.000 0.442 13 G N 0.751 109.383 108.800 -0.281 0.000 2.699 13 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.214 13 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.214 13 G C 0.888 175.758 174.900 -0.051 0.000 1.350 13 G CA -0.051 45.004 45.100 -0.076 0.000 0.873 13 G HN -0.022 nan 8.290 nan 0.000 0.570 14 I N 1.339 121.904 120.570 -0.010 0.000 3.327 14 I HA 0.066 4.236 4.170 -0.000 0.000 0.280 14 I C 1.752 177.862 176.117 -0.012 0.000 1.207 14 I CA 0.878 62.185 61.300 0.011 0.000 1.280 14 I CB -1.227 36.794 38.000 0.035 0.000 1.417 14 I HN 0.614 nan 8.210 nan 0.000 0.639 15 T N -0.061 114.497 114.554 0.007 0.000 3.515 15 T HA -0.276 4.074 4.350 -0.000 0.000 0.372 15 T C 0.268 174.954 174.700 -0.023 0.000 0.765 15 T CA 1.320 63.423 62.100 0.005 0.000 1.846 15 T CB -1.154 67.725 68.868 0.017 0.000 1.804 15 T HN 1.022 nan 8.240 nan 0.000 0.675 16 R N -0.654 119.814 120.500 -0.055 0.000 3.321 16 R HA 0.353 4.693 4.340 -0.000 0.000 0.271 16 R C -2.363 173.843 176.300 -0.156 0.000 0.994 16 R CA -0.575 55.469 56.100 -0.093 0.000 0.920 16 R CB 0.928 31.158 30.300 -0.118 0.000 1.271 16 R HN 0.290 nan 8.270 nan 0.000 0.531 17 D N 2.204 122.543 120.400 -0.103 0.000 2.575 17 D HA 0.277 4.917 4.640 -0.000 0.000 0.236 17 D C -0.059 176.254 176.300 0.021 0.000 1.075 17 D CA -0.422 53.578 54.000 -0.001 0.000 0.860 17 D CB 1.127 42.014 40.800 0.146 0.000 1.475 17 D HN 0.252 nan 8.370 nan 0.000 0.474 18 W N 0.733 122.013 121.300 -0.034 0.000 2.226 18 W HA -0.034 4.626 4.660 -0.000 0.000 0.352 18 W C 1.157 177.647 176.519 -0.047 0.000 1.277 18 W CA 0.037 57.349 57.345 -0.055 0.000 1.305 18 W CB 0.445 29.843 29.460 -0.104 0.000 1.193 18 W HN 0.411 nan 8.180 nan 0.000 0.596 19 E N 0.485 120.786 120.200 0.169 0.000 2.403 19 E HA 0.039 4.389 4.350 -0.000 0.000 0.187 19 E C -0.409 176.256 176.600 0.109 0.000 1.073 19 E CA 0.271 56.735 56.400 0.107 0.000 0.888 19 E CB 0.184 29.929 29.700 0.075 0.000 1.035 19 E HN 0.126 nan 8.360 nan 0.000 0.471 20 S N 0.524 116.269 115.700 0.076 0.000 2.545 20 S HA 0.121 4.591 4.470 -0.000 0.000 0.259 20 S C 0.066 174.467 174.600 -0.332 0.000 1.092 20 S CA -0.822 57.327 58.200 -0.085 0.000 1.054 20 S CB 0.819 63.916 63.200 -0.171 0.000 1.146 20 S HN 0.290 nan 8.310 nan 0.000 0.447 21 R N 1.976 122.372 120.500 -0.172 0.000 2.552 21 R HA 0.189 4.529 4.340 -0.000 0.000 0.314 21 R C 0.374 176.598 176.300 -0.126 0.000 1.041 21 R CA -0.617 55.381 56.100 -0.170 0.000 1.076 21 R CB 0.103 30.412 30.300 0.014 0.000 1.290 21 R HN 0.678 nan 8.270 nan 0.000 0.563 22 W N 0.026 121.308 121.300 -0.029 0.000 1.746 22 W HA 0.392 5.052 4.660 -0.000 0.000 0.569 22 W C -0.453 176.104 176.519 0.063 0.000 2.047 22 W CA -0.791 56.557 57.345 0.005 0.000 2.328 22 W CB -0.572 28.879 29.460 -0.015 0.000 2.372 22 W HN -0.116 nan 8.180 nan 0.000 0.797 23 Y N -0.159 120.457 120.300 0.526 0.000 2.689 23 Y HA 0.572 5.122 4.550 -0.000 0.000 0.333 23 Y C -0.692 175.474 175.900 0.443 0.000 1.208 23 Y CA -0.643 57.659 58.100 0.337 0.000 1.055 23 Y CB 1.179 39.728 38.460 0.147 0.000 1.304 23 Y HN 0.847 nan 8.280 nan 0.000 0.455 24 A N 0.843 123.101 122.820 -0.936 0.000 2.526 24 A HA 0.779 5.099 4.320 -0.000 0.000 0.306 24 A C -1.174 175.963 177.584 -0.746 0.000 1.088 24 A CA -0.228 51.506 52.037 -0.505 0.000 0.600 24 A CB 0.331 19.360 19.000 0.048 0.000 1.423 24 A HN 1.636 nan 8.150 nan 0.000 0.582 25 G N -1.329 107.352 108.800 -0.199 0.000 3.166 25 G HA2 0.546 4.506 3.960 -0.000 0.000 0.267 25 G HA3 0.546 4.506 3.960 -0.000 0.000 0.267 25 G C 0.321 175.191 174.900 -0.049 0.000 1.256 25 G CA 0.423 45.452 45.100 -0.117 0.000 0.859 25 G HN 1.018 nan 8.290 nan 0.000 0.590 26 K N 0.757 121.134 120.400 -0.038 0.000 1.977 26 K HA -0.160 4.160 4.320 -0.000 0.000 0.218 26 K C 1.917 178.513 176.600 -0.007 0.000 1.051 26 K CA 2.204 58.469 56.287 -0.037 0.000 0.953 26 K CB -0.564 31.921 32.500 -0.025 0.000 0.727 26 K HN 0.518 nan 8.250 nan 0.000 0.445 27 K N 1.613 122.020 120.400 0.013 0.000 2.551 27 K HA -0.059 4.261 4.320 -0.000 0.000 0.192 27 K C -0.367 176.266 176.600 0.056 0.000 1.027 27 K CA 0.198 56.504 56.287 0.031 0.000 1.059 27 K CB -0.294 32.225 32.500 0.032 0.000 0.831 27 K HN 0.566 nan 8.250 nan 0.000 0.508 28 Q N -1.168 118.669 119.800 0.061 0.000 2.334 28 Q HA 0.248 4.588 4.340 -0.000 0.000 0.249 28 Q C -1.093 174.999 176.000 0.154 0.000 0.909 28 Q CA -0.939 54.911 55.803 0.079 0.000 0.823 28 Q CB 0.793 29.553 28.738 0.037 0.000 1.353 28 Q HN 0.243 nan 8.270 nan 0.000 0.433 29 Y N 2.126 122.408 120.300 -0.030 0.000 2.842 29 Y HA -0.007 4.543 4.550 -0.000 0.000 0.340 29 Y C 0.950 176.842 175.900 -0.013 0.000 0.879 29 Y CA 0.304 58.424 58.100 0.032 0.000 0.863 29 Y CB 0.155 38.614 38.460 -0.001 0.000 1.355 29 Y HN 0.528 nan 8.280 nan 0.000 0.530 30 R N 0.208 120.741 120.500 0.055 0.000 2.120 30 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 30 R C 1.119 177.290 176.300 -0.214 0.000 1.123 30 R CA 1.850 57.867 56.100 -0.138 0.000 0.975 30 R CB -0.304 29.772 30.300 -0.373 0.000 0.866 30 R HN 0.471 nan 8.270 nan 0.000 0.446 31 H N 0.002 119.095 119.070 0.037 0.000 2.516 31 H HA 0.139 4.695 4.556 -0.000 0.000 0.284 31 H C 2.018 177.314 175.328 -0.052 0.000 0.999 31 H CA 0.537 56.580 56.048 -0.008 0.000 1.303 31 H CB 0.123 29.870 29.762 -0.026 0.000 1.452 31 H HN 0.108 nan 8.280 nan 0.000 0.530 32 L N 0.517 121.732 121.223 -0.014 0.000 2.549 32 L HA -0.113 4.227 4.340 -0.000 0.000 0.229 32 L C 1.632 178.486 176.870 -0.027 0.000 1.158 32 L CA 0.354 55.076 54.840 -0.196 0.000 0.842 32 L CB -0.022 41.688 42.059 -0.582 0.000 0.952 32 L HN 0.110 nan 8.230 nan 0.000 0.452 33 L N -1.317 119.937 121.223 0.051 0.000 2.445 33 L HA 0.047 4.387 4.340 -0.000 0.000 0.207 33 L C 1.953 178.869 176.870 0.077 0.000 1.053 33 L CA 0.992 55.892 54.840 0.100 0.000 0.841 33 L CB -0.283 41.834 42.059 0.096 0.000 1.074 33 L HN 0.042 nan 8.230 nan 0.000 0.479 34 L N -0.214 121.049 121.223 0.068 0.000 2.189 34 L HA -0.275 4.065 4.340 -0.000 0.000 0.214 34 L C 2.382 179.287 176.870 0.058 0.000 1.097 34 L CA 1.723 56.605 54.840 0.070 0.000 0.764 34 L CB 0.031 42.155 42.059 0.109 0.000 0.900 34 L HN 0.473 nan 8.230 nan 0.000 0.436 35 E N -0.256 119.973 120.200 0.048 0.000 2.033 35 E HA -0.225 4.125 4.350 -0.000 0.000 0.189 35 E C 1.486 178.107 176.600 0.036 0.000 0.979 35 E CA 1.284 57.698 56.400 0.024 0.000 0.802 35 E CB 0.039 29.729 29.700 -0.016 0.000 0.763 35 E HN 0.437 nan 8.360 nan 0.000 0.449 36 D N 0.467 120.904 120.400 0.061 0.000 2.311 36 D HA -0.159 4.481 4.640 -0.000 0.000 0.212 36 D C 1.759 178.102 176.300 0.070 0.000 0.972 36 D CA 0.708 54.760 54.000 0.087 0.000 0.887 36 D CB 0.041 40.933 40.800 0.153 0.000 0.915 36 D HN 0.183 nan 8.370 nan 0.000 0.497 37 Q N -0.253 119.582 119.800 0.059 0.000 2.212 37 Q HA 0.070 4.410 4.340 -0.000 0.000 0.199 37 Q C 2.061 178.084 176.000 0.038 0.000 0.950 37 Q CA 0.502 56.333 55.803 0.047 0.000 0.863 37 Q CB 0.111 28.875 28.738 0.043 0.000 0.944 37 Q HN 0.271 nan 8.270 nan 0.000 0.465 38 R N 0.664 121.184 120.500 0.034 0.000 2.096 38 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 38 R C 2.327 178.643 176.300 0.027 0.000 1.127 38 R CA 0.766 56.881 56.100 0.026 0.000 0.968 38 R CB -0.810 29.502 30.300 0.019 0.000 0.861 38 R HN 0.328 nan 8.270 nan 0.000 0.440 39 I N 0.754 121.344 120.570 0.032 0.000 2.054 39 I HA -0.277 3.893 4.170 -0.000 0.000 0.231 39 I C 2.374 178.516 176.117 0.041 0.000 1.052 39 I CA 1.457 62.778 61.300 0.036 0.000 1.320 39 I CB -0.536 37.491 38.000 0.044 0.000 1.063 39 I HN 0.033 nan 8.210 nan 0.000 0.393 40 R N 1.166 121.696 120.500 0.049 0.000 2.211 40 R HA -0.113 4.227 4.340 -0.000 0.000 0.240 40 R C 2.306 178.632 176.300 0.043 0.000 1.144 40 R CA 1.227 57.358 56.100 0.052 0.000 0.992 40 R CB -0.822 29.512 30.300 0.057 0.000 0.869 40 R HN 0.582 nan 8.270 nan 0.000 0.462 41 G N 0.446 109.267 108.800 0.036 0.000 2.470 41 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 41 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 41 G C 1.206 176.120 174.900 0.025 0.000 1.121 41 G CA 0.457 45.574 45.100 0.028 0.000 0.766 41 G HN 0.224 nan 8.290 nan 0.000 0.553 42 L N -0.839 120.402 121.223 0.029 0.000 2.653 42 L HA 0.451 4.791 4.340 -0.000 0.000 0.230 42 L C 2.174 179.067 176.870 0.038 0.000 1.055 42 L CA 0.348 55.205 54.840 0.028 0.000 0.880 42 L CB -0.100 41.974 42.059 0.024 0.000 1.195 42 L HN -0.050 nan 8.230 nan 0.000 0.492 43 L N 0.200 121.449 121.223 0.043 0.000 2.046 43 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 43 L C 2.234 179.144 176.870 0.067 0.000 1.077 43 L CA 1.778 56.650 54.840 0.052 0.000 0.747 43 L CB -0.935 41.156 42.059 0.054 0.000 0.896 43 L HN 0.436 nan 8.230 nan 0.000 0.432 44 E N -0.506 119.734 120.200 0.066 0.000 2.265 44 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 44 E C 1.954 178.611 176.600 0.095 0.000 0.996 44 E CA 0.800 57.250 56.400 0.083 0.000 0.832 44 E CB 0.079 29.817 29.700 0.064 0.000 0.756 44 E HN 0.362 nan 8.360 nan 0.000 0.491 45 K N 0.270 120.710 120.400 0.067 0.000 2.334 45 K HA 0.000 4.320 4.320 -0.000 0.000 0.195 45 K C 1.530 178.186 176.600 0.092 0.000 1.045 45 K CA 0.360 56.680 56.287 0.054 0.000 1.004 45 K CB 0.589 33.099 32.500 0.017 0.000 0.837 45 K HN -0.092 nan 8.250 nan 0.000 0.510 46 E N -0.041 120.210 120.200 0.085 0.000 2.473 46 E HA 0.047 4.397 4.350 -0.000 0.000 0.204 46 E C 0.316 176.964 176.600 0.080 0.000 0.994 46 E CA 0.301 56.747 56.400 0.076 0.000 0.945 46 E CB 0.765 30.494 29.700 0.050 0.000 0.990 46 E HN 0.130 nan 8.360 nan 0.000 0.493 47 L N 0.141 121.420 121.223 0.094 0.000 2.959 47 L HA 0.097 4.437 4.340 -0.000 0.000 0.259 47 L C 1.348 178.274 176.870 0.093 0.000 1.185 47 L CA 0.002 54.885 54.840 0.073 0.000 0.998 47 L CB -0.194 41.901 42.059 0.060 0.000 1.337 47 L HN 0.068 nan 8.230 nan 0.000 0.555 48 Y N -0.133 120.176 120.300 0.014 0.000 2.421 48 Y HA -0.114 4.436 4.550 -0.000 0.000 0.292 48 Y C 1.906 177.810 175.900 0.006 0.000 1.136 48 Y CA 1.179 59.285 58.100 0.011 0.000 1.255 48 Y CB 0.016 38.482 38.460 0.010 0.000 0.991 48 Y HN 0.142 nan 8.280 nan 0.000 0.552 49 S N -0.141 115.408 115.700 -0.252 0.000 2.631 49 S HA 0.310 4.780 4.470 -0.000 0.000 0.217 49 S C 1.500 175.986 174.600 -0.190 0.000 0.958 49 S CA 0.441 58.448 58.200 -0.322 0.000 0.920 49 S CB 0.006 63.121 63.200 -0.141 0.000 0.776 49 S HN 0.584 nan 8.310 nan 0.000 0.517 50 A N 0.741 123.484 122.820 -0.129 0.000 2.456 50 A HA 0.626 4.946 4.320 -0.000 0.000 0.237 50 A C 1.000 178.548 177.584 -0.060 0.000 1.217 50 A CA 0.158 52.152 52.037 -0.073 0.000 0.962 50 A CB -0.135 18.846 19.000 -0.031 0.000 1.079 50 A HN 0.778 nan 8.150 nan 0.000 0.536 51 G N 0.800 109.554 108.800 -0.076 0.000 2.883 51 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.219 51 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.219 51 G C -0.196 174.711 174.900 0.013 0.000 0.908 51 G CA 0.268 45.346 45.100 -0.036 0.000 0.978 51 G HN 1.582 nan 8.290 nan 0.000 0.365 52 L N 1.017 122.267 121.223 0.045 0.000 2.358 52 L HA 0.983 5.323 4.340 -0.000 0.000 0.268 52 L C 0.814 177.723 176.870 0.066 0.000 1.032 52 L CA -0.364 54.516 54.840 0.067 0.000 0.805 52 L CB 1.904 44.011 42.059 0.080 0.000 1.253 52 L HN 0.846 nan 8.230 nan 0.000 0.452 53 A N 1.434 124.300 122.820 0.076 0.000 2.008 53 A HA 0.497 4.817 4.320 -0.000 0.000 0.201 53 A C 0.786 178.393 177.584 0.037 0.000 1.794 53 A CA -0.238 51.828 52.037 0.048 0.000 0.952 53 A CB 0.404 19.425 19.000 0.035 0.000 1.147 53 A HN 0.756 nan 8.150 nan 0.000 0.589 54 R N -1.097 119.421 120.500 0.029 0.000 2.837 54 R HA 0.621 4.961 4.340 -0.000 0.000 0.271 54 R C -1.786 174.558 176.300 0.073 0.000 0.993 54 R CA -0.613 55.492 56.100 0.007 0.000 0.931 54 R CB 2.480 32.721 30.300 -0.098 0.000 1.206 54 R HN 0.041 nan 8.270 nan 0.000 0.474 55 V N 1.862 121.824 119.914 0.080 0.000 2.320 55 V HA 0.145 4.265 4.120 -0.000 0.000 0.257 55 V C -1.106 175.059 176.094 0.118 0.000 0.996 55 V CA -0.821 61.549 62.300 0.117 0.000 0.928 55 V CB 0.627 32.510 31.823 0.101 0.000 1.169 55 V HN 0.737 nan 8.190 nan 0.000 0.475 56 D N 3.212 123.689 120.400 0.128 0.000 2.425 56 D HA 0.380 5.020 4.640 -0.000 0.000 0.247 56 D C -0.228 176.162 176.300 0.149 0.000 1.147 56 D CA 0.542 54.618 54.000 0.126 0.000 0.879 56 D CB 1.104 41.977 40.800 0.122 0.000 1.179 56 D HN 0.378 nan 8.370 nan 0.000 0.456 57 I N 2.298 122.972 120.570 0.173 0.000 2.476 57 I HA 0.170 4.340 4.170 -0.000 0.000 0.281 57 I C -0.352 175.949 176.117 0.306 0.000 1.040 57 I CA -0.770 60.662 61.300 0.221 0.000 1.094 57 I CB 1.245 39.404 38.000 0.264 0.000 1.219 57 I HN 0.269 nan 8.210 nan 0.000 0.450 58 E N 5.766 126.105 120.200 0.231 0.000 2.280 58 E HA 0.724 5.074 4.350 -0.000 0.000 0.264 58 E C -0.566 176.161 176.600 0.212 0.000 1.064 58 E CA -0.684 55.861 56.400 0.241 0.000 0.900 58 E CB 1.516 31.305 29.700 0.149 0.000 1.123 58 E HN 0.416 nan 8.360 nan 0.000 0.418 59 R N -0.502 120.122 120.500 0.206 0.000 2.844 59 R HA 0.793 5.133 4.340 -0.000 0.000 0.264 59 R C -0.650 175.696 176.300 0.077 0.000 1.077 59 R CA -0.223 55.921 56.100 0.072 0.000 0.953 59 R CB 1.612 31.848 30.300 -0.107 0.000 1.272 59 R HN 0.540 nan 8.270 nan 0.000 0.447 60 A N -0.199 122.633 122.820 0.020 0.000 1.766 60 A HA 0.622 4.942 4.320 -0.000 0.000 0.172 60 A C -1.319 176.270 177.584 0.009 0.000 1.489 60 A CA 0.634 52.691 52.037 0.034 0.000 1.662 60 A CB 0.345 19.361 19.000 0.027 0.000 1.591 60 A HN 0.642 nan 8.150 nan 0.000 0.804 61 A N -0.184 122.625 122.820 -0.020 0.000 2.604 61 A HA 0.562 4.882 4.320 -0.000 0.000 0.285 61 A C -0.262 177.293 177.584 -0.049 0.000 1.095 61 A CA 0.709 52.728 52.037 -0.030 0.000 0.842 61 A CB 0.401 19.395 19.000 -0.009 0.000 1.385 61 A HN 1.095 nan 8.150 nan 0.000 0.404 62 D N 0.250 120.603 120.400 -0.080 0.000 3.039 62 D HA -0.166 4.474 4.640 -0.000 0.000 0.222 62 D C 0.008 176.263 176.300 -0.075 0.000 1.179 62 D CA 2.111 56.062 54.000 -0.083 0.000 0.880 62 D CB -0.817 39.949 40.800 -0.058 0.000 1.115 62 D HN 0.629 nan 8.370 nan 0.000 0.416 63 N N -1.102 117.553 118.700 -0.075 0.000 2.404 63 N HA 0.721 5.461 4.740 -0.000 0.000 0.297 63 N C -0.579 174.887 175.510 -0.074 0.000 1.163 63 N CA -0.494 52.522 53.050 -0.057 0.000 0.864 63 N CB 2.043 40.512 38.487 -0.030 0.000 1.247 63 N HN -0.062 nan 8.380 nan 0.000 0.510 64 V N -0.408 119.477 119.914 -0.049 0.000 3.102 64 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 64 V C 0.644 176.741 176.094 0.005 0.000 1.135 64 V CA -0.661 61.615 62.300 -0.041 0.000 1.022 64 V CB 1.644 33.437 31.823 -0.051 0.000 1.056 64 V HN 0.781 nan 8.190 nan 0.000 0.436 65 A N 0.766 123.608 122.820 0.036 0.000 1.997 65 A HA 0.523 4.843 4.320 -0.000 0.000 0.214 65 A C 0.678 178.296 177.584 0.058 0.000 1.458 65 A CA 0.789 52.860 52.037 0.057 0.000 0.692 65 A CB -0.112 18.943 19.000 0.091 0.000 1.145 65 A HN 1.587 nan 8.150 nan 0.000 0.515 66 V N 1.396 121.356 119.914 0.077 0.000 5.775 66 V HA -0.164 3.956 4.120 -0.000 0.000 0.276 66 V C -0.044 176.096 176.094 0.076 0.000 0.650 66 V CA 0.994 63.340 62.300 0.076 0.000 0.954 66 V CB -2.585 29.269 31.823 0.052 0.000 1.077 66 V HN 0.574 nan 8.190 nan 0.000 0.455 67 T N 3.342 117.962 114.554 0.109 0.000 3.465 67 T HA 0.352 4.702 4.350 -0.000 0.000 0.323 67 T C 0.332 175.131 174.700 0.166 0.000 1.774 67 T CA -0.298 61.868 62.100 0.109 0.000 1.348 67 T CB 0.635 69.593 68.868 0.149 0.000 1.147 67 T HN 0.457 nan 8.240 nan 0.000 0.778 68 V N 3.313 123.291 119.914 0.107 0.000 2.509 68 V HA -0.007 4.113 4.120 -0.000 0.000 0.297 68 V C 0.397 176.548 176.094 0.096 0.000 1.014 68 V CA 0.125 62.501 62.300 0.127 0.000 1.127 68 V CB -0.483 31.384 31.823 0.073 0.000 0.925 68 V HN 0.678 nan 8.190 nan 0.000 0.480 69 H N 3.138 122.228 119.070 0.033 0.000 2.552 69 H HA 0.598 5.154 4.556 -0.000 0.000 0.311 69 H C -0.095 175.246 175.328 0.021 0.000 1.071 69 H CA -0.233 55.831 56.048 0.027 0.000 1.307 69 H CB 1.217 30.997 29.762 0.029 0.000 1.416 69 H HN 0.454 nan 8.280 nan 0.000 0.464 70 V N 1.308 121.258 119.914 0.061 0.000 3.046 70 V HA 0.565 4.685 4.120 -0.000 0.000 0.316 70 V C 0.767 176.876 176.094 0.025 0.000 1.104 70 V CA -0.623 61.700 62.300 0.038 0.000 1.006 70 V CB 1.981 33.810 31.823 0.010 0.000 1.058 70 V HN 0.852 nan 8.190 nan 0.000 0.440 71 A N 0.732 123.560 122.820 0.012 0.000 2.431 71 A HA 0.353 4.673 4.320 -0.000 0.000 0.239 71 A C 0.643 178.220 177.584 -0.011 0.000 1.230 71 A CA 0.104 52.142 52.037 0.002 0.000 0.928 71 A CB 0.162 19.161 19.000 -0.001 0.000 1.006 71 A HN 0.516 nan 8.150 nan 0.000 0.520 72 K N 1.229 121.621 120.400 -0.014 0.000 2.954 72 K HA 0.252 4.572 4.320 -0.000 0.000 0.171 72 K C -2.973 173.617 176.600 -0.016 0.000 1.079 72 K CA -1.544 54.732 56.287 -0.019 0.000 0.908 72 K CB 1.222 33.704 32.500 -0.029 0.000 1.142 72 K HN 0.131 nan 8.250 nan 0.000 0.613 73 P HA 0.063 nan 4.420 nan 0.000 0.235 73 P C 0.492 177.783 177.300 -0.014 0.000 1.720 73 P CA 0.374 63.464 63.100 -0.017 0.000 1.003 73 P CB 0.002 31.689 31.700 -0.021 0.000 1.968 74 G N -0.537 108.255 108.800 -0.013 0.000 3.069 74 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.170 74 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.170 74 G C 0.792 175.687 174.900 -0.009 0.000 1.494 74 G CA -0.068 45.025 45.100 -0.011 0.000 0.737 74 G HN 0.152 nan 8.290 nan 0.000 0.992 75 V N 1.412 121.319 119.914 -0.012 0.000 3.380 75 V HA 0.057 4.177 4.120 -0.000 0.000 0.268 75 V C 2.319 178.410 176.094 -0.005 0.000 1.168 75 V CA 1.518 63.810 62.300 -0.012 0.000 1.156 75 V CB 0.440 32.251 31.823 -0.021 0.000 0.785 75 V HN 0.236 nan 8.190 nan 0.000 0.487 76 V N -0.666 119.246 119.914 -0.004 0.000 3.263 76 V HA 0.188 4.308 4.120 -0.000 0.000 0.248 76 V C 1.739 177.833 176.094 0.001 0.000 1.145 76 V CA 1.052 63.353 62.300 0.002 0.000 1.107 76 V CB 0.468 32.292 31.823 0.003 0.000 0.797 76 V HN 0.438 nan 8.190 nan 0.000 0.467 77 I N 0.159 120.727 120.570 -0.003 0.000 3.427 77 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 77 I C 2.003 178.119 176.117 -0.002 0.000 1.249 77 I CA 0.974 62.273 61.300 -0.003 0.000 1.421 77 I CB -0.270 37.727 38.000 -0.005 0.000 1.086 77 I HN 0.488 nan 8.210 nan 0.000 0.448 78 G N 2.682 111.481 108.800 -0.002 0.000 5.206 78 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.328 78 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.328 78 G C 0.495 175.394 174.900 -0.002 0.000 1.382 78 G CA 0.435 45.534 45.100 -0.001 0.000 0.994 78 G HN 0.516 nan 8.290 nan 0.000 0.800 79 R N -0.757 119.742 120.500 -0.002 0.000 2.542 79 R HA 0.534 4.874 4.340 -0.000 0.000 0.284 79 R C 0.842 177.141 176.300 -0.002 0.000 1.167 79 R CA 0.072 56.171 56.100 -0.002 0.000 1.000 79 R CB 1.164 31.463 30.300 -0.001 0.000 1.229 79 R HN 2.261 nan 8.270 nan 0.000 0.416 80 G N 1.694 110.493 108.800 -0.003 0.000 2.779 80 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.230 80 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.230 80 G C 0.663 175.561 174.900 -0.003 0.000 1.243 80 G CA 0.285 45.383 45.100 -0.003 0.000 0.769 80 G HN 1.802 nan 8.290 nan 0.000 0.516 81 G N -0.525 108.274 108.800 -0.002 0.000 3.442 81 G HA2 0.397 4.357 3.960 -0.000 0.000 0.224 81 G HA3 0.397 4.357 3.960 -0.000 0.000 0.224 81 G C 0.269 175.169 174.900 -0.001 0.000 0.988 81 G CA 0.958 46.057 45.100 -0.002 0.000 1.133 81 G HN 1.429 nan 8.290 nan 0.000 0.659 82 E N -0.171 120.029 120.200 -0.000 0.000 2.415 82 E HA 0.229 4.579 4.350 -0.000 0.000 0.197 82 E C 1.856 178.457 176.600 0.002 0.000 1.007 82 E CA 0.283 56.684 56.400 0.001 0.000 0.890 82 E CB 0.217 29.917 29.700 0.001 0.000 0.891 82 E HN 0.372 nan 8.360 nan 0.000 0.496 83 R N 0.075 120.576 120.500 0.002 0.000 2.282 83 R HA 0.228 4.568 4.340 -0.000 0.000 0.195 83 R C 1.386 177.689 176.300 0.004 0.000 0.909 83 R CA 0.156 56.258 56.100 0.004 0.000 1.039 83 R CB 0.053 30.356 30.300 0.004 0.000 1.015 83 R HN 0.247 nan 8.270 nan 0.000 0.513 84 I N 0.932 121.503 120.570 0.002 0.000 3.083 84 I HA -0.075 4.095 4.170 -0.000 0.000 0.273 84 I C 1.767 177.886 176.117 0.003 0.000 1.297 84 I CA 1.159 62.461 61.300 0.002 0.000 1.452 84 I CB -0.104 37.895 38.000 -0.001 0.000 1.078 84 I HN 0.092 nan 8.210 nan 0.000 0.484 85 R N -1.779 118.722 120.500 0.002 0.000 2.310 85 R HA 0.154 4.494 4.340 -0.000 0.000 0.199 85 R C 2.026 178.328 176.300 0.003 0.000 0.891 85 R CA 0.459 56.560 56.100 0.002 0.000 1.060 85 R CB 0.191 30.492 30.300 0.001 0.000 1.188 85 R HN 0.177 nan 8.270 nan 0.000 0.607 86 V N 1.838 121.754 119.914 0.004 0.000 2.214 86 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 86 V C 2.215 178.313 176.094 0.006 0.000 1.047 86 V CA 1.954 64.257 62.300 0.005 0.000 0.998 86 V CB -0.361 31.465 31.823 0.005 0.000 0.633 86 V HN 0.320 nan 8.190 nan 0.000 0.446 87 L N -0.474 120.754 121.223 0.009 0.000 2.191 87 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 87 L C 2.587 179.463 176.870 0.010 0.000 1.103 87 L CA 1.354 56.200 54.840 0.011 0.000 0.769 87 L CB -0.600 41.468 42.059 0.015 0.000 0.908 87 L HN 0.292 nan 8.230 nan 0.000 0.438 88 R N 0.190 120.695 120.500 0.008 0.000 2.328 88 R HA -0.132 4.208 4.340 -0.000 0.000 0.207 88 R C 1.890 178.192 176.300 0.004 0.000 1.056 88 R CA 0.618 56.721 56.100 0.006 0.000 1.016 88 R CB 0.108 30.411 30.300 0.005 0.000 0.872 88 R HN 0.359 nan 8.270 nan 0.000 0.471 89 E N 0.509 120.711 120.200 0.003 0.000 2.112 89 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 89 E C 1.566 178.166 176.600 0.001 0.000 0.979 89 E CA 0.729 57.130 56.400 0.001 0.000 0.814 89 E CB 0.142 29.843 29.700 0.001 0.000 0.762 89 E HN 0.355 nan 8.360 nan 0.000 0.460 90 E N 1.271 121.474 120.200 0.004 0.000 2.160 90 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 90 E C 2.300 178.902 176.600 0.003 0.000 0.991 90 E CA 0.250 56.653 56.400 0.005 0.000 0.810 90 E CB -0.506 29.200 29.700 0.009 0.000 0.742 90 E HN 0.280 nan 8.360 nan 0.000 0.466 91 L N 0.370 121.595 121.223 0.004 0.000 2.034 91 L HA -0.274 4.066 4.340 -0.000 0.000 0.217 91 L C 2.044 178.910 176.870 -0.007 0.000 1.077 91 L CA 2.363 57.203 54.840 0.001 0.000 0.769 91 L CB -0.168 41.892 42.059 0.001 0.000 0.890 91 L HN 0.106 nan 8.230 nan 0.000 0.435 92 A N -1.606 121.210 122.820 -0.008 0.000 2.252 92 A HA 0.056 4.376 4.320 -0.000 0.000 0.213 92 A C 1.687 179.265 177.584 -0.011 0.000 1.188 92 A CA 0.039 52.069 52.037 -0.012 0.000 0.863 92 A CB -0.015 18.977 19.000 -0.012 0.000 0.893 92 A HN 0.300 nan 8.150 nan 0.000 0.495 93 K N -0.350 120.046 120.400 -0.007 0.000 2.968 93 K HA 0.365 4.685 4.320 -0.000 0.000 0.249 93 K C 0.369 176.965 176.600 -0.006 0.000 1.062 93 K CA 0.177 56.461 56.287 -0.006 0.000 1.215 93 K CB -0.116 32.383 32.500 -0.002 0.000 1.097 93 K HN 0.338 nan 8.250 nan 0.000 0.462 94 L N -2.221 118.996 121.223 -0.010 0.000 3.760 94 L HA 0.045 4.385 4.340 -0.000 0.000 0.405 94 L C -0.749 176.111 176.870 -0.017 0.000 0.943 94 L CA 0.575 55.409 54.840 -0.010 0.000 1.739 94 L CB 0.619 42.675 42.059 -0.003 0.000 2.459 94 L HN 0.095 nan 8.230 nan 0.000 0.586 95 T N -1.709 112.832 114.554 -0.021 0.000 2.840 95 T HA 0.654 5.004 4.350 -0.000 0.000 0.287 95 T C 0.626 175.305 174.700 -0.034 0.000 0.991 95 T CA -0.024 62.057 62.100 -0.032 0.000 0.964 95 T CB 1.489 70.335 68.868 -0.037 0.000 0.954 95 T HN 0.293 nan 8.240 nan 0.000 0.438 96 G N 2.773 111.549 108.800 -0.040 0.000 3.353 96 G HA2 0.231 4.191 3.960 -0.000 0.000 0.247 96 G HA3 0.231 4.191 3.960 -0.000 0.000 0.247 96 G C 0.841 175.715 174.900 -0.043 0.000 1.025 96 G CA -0.564 44.513 45.100 -0.038 0.000 1.863 96 G HN 0.643 nan 8.290 nan 0.000 0.635 97 K N 0.260 120.634 120.400 -0.043 0.000 2.306 97 K HA 0.062 4.382 4.320 -0.000 0.000 0.200 97 K C 0.759 177.336 176.600 -0.038 0.000 1.083 97 K CA -0.246 56.012 56.287 -0.049 0.000 0.959 97 K CB 0.104 32.567 32.500 -0.062 0.000 0.994 97 K HN 0.332 nan 8.250 nan 0.000 0.492 98 N N 1.412 120.095 118.700 -0.029 0.000 2.471 98 N HA -0.143 4.597 4.740 -0.000 0.000 0.286 98 N C -0.711 174.786 175.510 -0.021 0.000 1.327 98 N CA 0.754 53.791 53.050 -0.022 0.000 0.657 98 N CB -0.978 37.498 38.487 -0.020 0.000 0.901 98 N HN 0.060 nan 8.380 nan 0.000 0.531 99 V N -0.551 119.352 119.914 -0.018 0.000 3.156 99 V HA 1.041 5.161 4.120 -0.000 0.000 0.311 99 V C 0.511 176.602 176.094 -0.006 0.000 1.208 99 V CA -0.244 62.047 62.300 -0.015 0.000 1.063 99 V CB 1.502 33.312 31.823 -0.022 0.000 1.098 99 V HN 0.685 nan 8.190 nan 0.000 0.452 100 A N 0.587 123.407 122.820 -0.000 0.000 2.240 100 A HA 0.927 5.247 4.320 -0.000 0.000 0.292 100 A C -0.550 177.040 177.584 0.010 0.000 1.121 100 A CA -0.653 51.387 52.037 0.005 0.000 0.851 100 A CB 0.925 19.930 19.000 0.009 0.000 1.167 100 A HN 1.621 nan 8.150 nan 0.000 0.503 101 L N 0.536 121.766 121.223 0.011 0.000 2.614 101 L HA 0.392 4.732 4.340 -0.000 0.000 0.264 101 L C -1.621 175.254 176.870 0.009 0.000 0.940 101 L CA -0.425 54.423 54.840 0.014 0.000 0.903 101 L CB 1.524 43.590 42.059 0.012 0.000 1.306 101 L HN 0.858 nan 8.230 nan 0.000 0.410 102 N N 3.424 122.130 118.700 0.009 0.000 2.240 102 N HA 0.527 5.267 4.740 -0.000 0.000 0.302 102 N C -1.308 174.186 175.510 -0.028 0.000 1.106 102 N CA -0.546 52.500 53.050 -0.007 0.000 0.778 102 N CB 3.099 41.585 38.487 -0.003 0.000 1.431 102 N HN 0.220 nan 8.380 nan 0.000 0.479 103 V N 2.120 122.003 119.914 -0.051 0.000 2.235 103 V HA 0.141 4.261 4.120 -0.000 0.000 0.266 103 V C 0.243 176.250 176.094 -0.146 0.000 1.055 103 V CA -0.600 61.649 62.300 -0.085 0.000 0.844 103 V CB 0.787 32.580 31.823 -0.051 0.000 1.097 103 V HN 0.537 nan 8.190 nan 0.000 0.453 104 Q N 2.814 122.443 119.800 -0.285 0.000 2.311 104 Q HA 0.136 4.476 4.340 -0.000 0.000 0.272 104 Q C 0.089 175.893 176.000 -0.326 0.000 1.012 104 Q CA 0.312 55.890 55.803 -0.374 0.000 0.891 104 Q CB 1.236 29.558 28.738 -0.692 0.000 1.201 104 Q HN 0.804 nan 8.270 nan 0.000 0.391 105 E N 2.574 122.684 120.200 -0.151 0.000 2.081 105 E HA 0.225 4.575 4.350 -0.000 0.000 0.281 105 E C -0.990 175.603 176.600 -0.012 0.000 0.986 105 E CA -0.515 55.843 56.400 -0.070 0.000 0.796 105 E CB 0.911 30.587 29.700 -0.040 0.000 1.085 105 E HN 0.274 nan 8.360 nan 0.000 0.398 106 V N 5.621 125.554 119.914 0.031 0.000 2.446 106 V HA -0.020 4.100 4.120 -0.000 0.000 0.276 106 V C 0.354 176.470 176.094 0.038 0.000 1.030 106 V CA 0.161 62.505 62.300 0.075 0.000 1.033 106 V CB 0.848 32.732 31.823 0.102 0.000 0.993 106 V HN 0.749 nan 8.190 nan 0.000 0.477 107 Q N 4.657 124.477 119.800 0.034 0.000 2.323 107 Q HA 0.301 4.641 4.340 -0.000 0.000 0.257 107 Q C 0.114 176.124 176.000 0.017 0.000 1.022 107 Q CA -0.009 55.806 55.803 0.019 0.000 0.919 107 Q CB 0.312 29.060 28.738 0.015 0.000 1.220 107 Q HN 0.827 nan 8.270 nan 0.000 0.427 108 N N 2.822 121.528 118.700 0.010 0.000 2.923 108 N HA -0.104 4.636 4.740 -0.000 0.000 0.266 108 N C -2.588 172.926 175.510 0.007 0.000 1.595 108 N CA -0.353 52.700 53.050 0.005 0.000 1.455 108 N CB 0.118 38.607 38.487 0.004 0.000 0.816 108 N HN 0.307 nan 8.380 nan 0.000 0.485 109 P HA -0.049 nan 4.420 nan 0.000 0.218 109 P C 0.648 177.944 177.300 -0.006 0.000 1.149 109 P CA 1.082 64.181 63.100 -0.003 0.000 0.817 109 P CB 0.151 31.844 31.700 -0.013 0.000 0.785 110 N N -0.385 118.310 118.700 -0.008 0.000 2.166 110 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 110 N C 1.494 177.004 175.510 -0.001 0.000 1.019 110 N CA 0.973 54.018 53.050 -0.008 0.000 0.856 110 N CB -1.105 37.376 38.487 -0.008 0.000 0.993 110 N HN 0.170 nan 8.380 nan 0.000 0.426 111 L N 0.268 121.493 121.223 0.003 0.000 2.551 111 L HA 0.072 4.412 4.340 -0.000 0.000 0.228 111 L C 0.121 176.999 176.870 0.013 0.000 1.153 111 L CA 0.190 55.036 54.840 0.010 0.000 0.851 111 L CB -0.429 41.635 42.059 0.008 0.000 0.959 111 L HN 0.116 nan 8.230 nan 0.000 0.451 112 S N -0.901 114.803 115.700 0.006 0.000 2.520 112 S HA 0.554 5.024 4.470 -0.000 0.000 0.324 112 S C 0.902 175.493 174.600 -0.016 0.000 1.069 112 S CA -0.295 57.906 58.200 0.001 0.000 1.121 112 S CB 1.945 65.150 63.200 0.008 0.000 0.971 112 S HN 0.134 nan 8.310 nan 0.000 0.463 113 A N 4.935 127.738 122.820 -0.030 0.000 1.883 113 A HA 0.056 4.376 4.320 -0.000 0.000 0.217 113 A C -0.479 177.049 177.584 -0.093 0.000 1.186 113 A CA 1.449 53.443 52.037 -0.072 0.000 0.624 113 A CB -2.025 16.901 19.000 -0.123 0.000 0.822 113 A HN 0.669 nan 8.150 nan 0.000 0.444 114 P HA -0.162 nan 4.420 nan 0.000 0.219 114 P C 1.233 178.513 177.300 -0.034 0.000 1.144 114 P CA 0.992 64.059 63.100 -0.055 0.000 0.806 114 P CB -0.119 31.574 31.700 -0.013 0.000 0.771 115 L N -1.970 119.236 121.223 -0.029 0.000 2.130 115 L HA -0.055 4.285 4.340 -0.000 0.000 0.200 115 L C 2.311 179.154 176.870 -0.044 0.000 1.075 115 L CA 0.888 55.712 54.840 -0.026 0.000 0.768 115 L CB -1.337 40.712 42.059 -0.017 0.000 0.933 115 L HN -0.187 nan 8.230 nan 0.000 0.451 116 V N 0.855 120.740 119.914 -0.049 0.000 2.380 116 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 116 V C 2.771 178.820 176.094 -0.075 0.000 1.063 116 V CA 1.896 64.163 62.300 -0.055 0.000 1.055 116 V CB -1.294 30.503 31.823 -0.042 0.000 0.657 116 V HN 0.471 nan 8.190 nan 0.000 0.455 117 A N 1.132 123.895 122.820 -0.096 0.000 1.824 117 A HA -0.292 4.028 4.320 -0.000 0.000 0.215 117 A C 2.317 179.832 177.584 -0.115 0.000 1.209 117 A CA 2.013 53.971 52.037 -0.133 0.000 0.614 117 A CB -0.874 18.017 19.000 -0.182 0.000 0.852 117 A HN 0.691 nan 8.150 nan 0.000 0.447 118 Q N -0.756 118.997 119.800 -0.080 0.000 2.248 118 Q HA -0.309 4.031 4.340 -0.000 0.000 0.208 118 Q C 1.911 177.890 176.000 -0.036 0.000 0.984 118 Q CA 2.044 57.828 55.803 -0.031 0.000 0.875 118 Q CB -0.430 28.340 28.738 0.054 0.000 0.910 118 Q HN 0.491 nan 8.270 nan 0.000 0.433 119 R N 1.216 121.681 120.500 -0.059 0.000 2.112 119 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 119 R C 2.000 178.232 176.300 -0.112 0.000 1.137 119 R CA 2.449 58.499 56.100 -0.082 0.000 0.944 119 R CB -0.891 29.358 30.300 -0.086 0.000 0.857 119 R HN 0.285 nan 8.270 nan 0.000 0.435 120 V N 0.465 120.310 119.914 -0.114 0.000 2.379 120 V HA -0.049 4.071 4.120 -0.000 0.000 0.245 120 V C 2.447 178.488 176.094 -0.089 0.000 1.044 120 V CA 1.665 63.887 62.300 -0.130 0.000 1.036 120 V CB -1.143 30.618 31.823 -0.102 0.000 0.664 120 V HN 0.542 nan 8.190 nan 0.000 0.453 121 A N 0.023 122.798 122.820 -0.075 0.000 1.940 121 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 121 A C 2.184 179.763 177.584 -0.008 0.000 1.176 121 A CA 2.006 54.012 52.037 -0.052 0.000 0.631 121 A CB -0.498 18.452 19.000 -0.083 0.000 0.814 121 A HN 0.638 nan 8.150 nan 0.000 0.446 122 E N -0.386 119.816 120.200 0.004 0.000 2.077 122 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 122 E C 2.301 178.927 176.600 0.044 0.000 0.989 122 E CA 1.489 57.913 56.400 0.040 0.000 0.800 122 E CB -0.236 29.483 29.700 0.032 0.000 0.746 122 E HN 0.777 nan 8.360 nan 0.000 0.452 123 Q N 0.439 120.237 119.800 -0.003 0.000 2.050 123 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 123 Q C 2.316 178.420 176.000 0.173 0.000 0.980 123 Q CA 1.210 57.050 55.803 0.063 0.000 0.840 123 Q CB -0.204 28.368 28.738 -0.276 0.000 0.898 123 Q HN 0.355 nan 8.270 nan 0.000 0.424 124 I N 0.938 121.567 120.570 0.099 0.000 2.567 124 I HA -0.244 3.926 4.170 -0.000 0.000 0.257 124 I C 1.946 178.136 176.117 0.121 0.000 1.184 124 I CA 1.017 62.395 61.300 0.130 0.000 1.451 124 I CB -0.377 37.672 38.000 0.082 0.000 1.089 124 I HN 0.254 nan 8.210 nan 0.000 0.441 125 E N 1.153 121.398 120.200 0.076 0.000 2.015 125 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 125 E C 2.202 178.851 176.600 0.081 0.000 0.991 125 E CA 1.311 57.738 56.400 0.045 0.000 0.802 125 E CB -0.212 29.506 29.700 0.030 0.000 0.759 125 E HN 0.396 nan 8.360 nan 0.000 0.447 126 R N 1.244 121.810 120.500 0.108 0.000 2.159 126 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 126 R C 0.029 176.392 176.300 0.105 0.000 1.131 126 R CA 1.241 57.405 56.100 0.107 0.000 0.982 126 R CB 0.038 30.418 30.300 0.133 0.000 0.868 126 R HN -0.074 nan 8.270 nan 0.000 0.453 127 R N -1.758 118.829 120.500 0.146 0.000 2.502 127 R HA -0.048 4.292 4.340 -0.000 0.000 0.310 127 R C -1.628 174.730 176.300 0.097 0.000 1.019 127 R CA 0.463 56.639 56.100 0.127 0.000 0.603 127 R CB -2.191 28.154 30.300 0.074 0.000 1.615 127 R HN 0.347 nan 8.270 nan 0.000 0.395 128 F N 0.448 120.425 119.950 0.045 0.000 2.525 128 F HA 0.746 5.273 4.527 -0.000 0.000 0.346 128 F C 0.865 176.679 175.800 0.023 0.000 1.072 128 F CA -0.255 57.762 58.000 0.028 0.000 1.033 128 F CB 1.066 40.080 39.000 0.023 0.000 1.324 128 F HN 0.369 nan 8.300 nan 0.000 0.491 129 A N 2.059 125.147 122.820 0.447 0.000 2.618 129 A HA 0.304 4.624 4.320 -0.000 0.000 0.293 129 A C 1.179 178.883 177.584 0.200 0.000 1.413 129 A CA 0.244 52.430 52.037 0.249 0.000 1.074 129 A CB -1.245 17.911 19.000 0.260 0.000 1.087 129 A HN 0.899 nan 8.150 nan 0.000 0.553 130 V N 2.429 122.419 119.914 0.127 0.000 2.226 130 V HA -0.365 3.755 4.120 -0.000 0.000 0.254 130 V C 2.211 178.347 176.094 0.071 0.000 1.065 130 V CA 2.507 64.862 62.300 0.093 0.000 1.039 130 V CB -1.007 30.851 31.823 0.058 0.000 0.653 130 V HN 0.871 nan 8.190 nan 0.000 0.450 131 R N -1.010 119.522 120.500 0.052 0.000 2.140 131 R HA 0.092 4.432 4.340 -0.000 0.000 0.213 131 R C 2.717 179.033 176.300 0.028 0.000 1.059 131 R CA 0.452 56.569 56.100 0.028 0.000 1.000 131 R CB -0.124 30.180 30.300 0.007 0.000 0.910 131 R HN 0.482 nan 8.270 nan 0.000 0.455 132 R N 0.152 120.684 120.500 0.053 0.000 2.062 132 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 132 R C 2.066 178.405 176.300 0.065 0.000 1.128 132 R CA 1.313 57.448 56.100 0.059 0.000 0.960 132 R CB -0.255 30.095 30.300 0.083 0.000 0.855 132 R HN 0.188 nan 8.270 nan 0.000 0.432 133 A N 1.334 124.216 122.820 0.103 0.000 1.997 133 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 133 A C 2.106 179.665 177.584 -0.043 0.000 1.172 133 A CA 1.535 53.571 52.037 -0.001 0.000 0.645 133 A CB -0.550 18.424 19.000 -0.044 0.000 0.813 133 A HN 0.304 nan 8.150 nan 0.000 0.454 134 I N -0.897 119.669 120.570 -0.007 0.000 2.162 134 I HA -0.228 3.942 4.170 -0.000 0.000 0.238 134 I C 2.515 178.625 176.117 -0.013 0.000 1.076 134 I CA 1.715 63.010 61.300 -0.009 0.000 1.353 134 I CB -0.507 37.499 38.000 0.010 0.000 1.063 134 I HN 0.336 nan 8.210 nan 0.000 0.408 135 K N 1.162 121.553 120.400 -0.016 0.000 2.074 135 K HA -0.267 4.053 4.320 -0.000 0.000 0.209 135 K C 2.132 178.723 176.600 -0.015 0.000 1.048 135 K CA 1.796 58.069 56.287 -0.023 0.000 0.926 135 K CB -0.113 32.370 32.500 -0.028 0.000 0.713 135 K HN 0.396 nan 8.250 nan 0.000 0.444 136 Q N -0.097 119.697 119.800 -0.010 0.000 1.985 136 Q HA -0.221 4.119 4.340 -0.000 0.000 0.207 136 Q C 2.226 178.211 176.000 -0.025 0.000 0.996 136 Q CA 1.952 57.747 55.803 -0.014 0.000 0.851 136 Q CB -0.375 28.354 28.738 -0.016 0.000 0.921 136 Q HN 0.470 nan 8.270 nan 0.000 0.418 137 A N 0.588 123.384 122.820 -0.041 0.000 1.884 137 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 137 A C 2.388 179.963 177.584 -0.015 0.000 1.197 137 A CA 2.232 54.245 52.037 -0.040 0.000 0.637 137 A CB -1.201 17.770 19.000 -0.048 0.000 0.827 137 A HN 0.268 nan 8.150 nan 0.000 0.450 138 V N -0.261 119.651 119.914 -0.003 0.000 2.324 138 V HA -0.338 3.782 4.120 -0.000 0.000 0.250 138 V C 2.738 178.836 176.094 0.006 0.000 1.060 138 V CA 2.566 64.874 62.300 0.013 0.000 1.042 138 V CB -0.945 30.886 31.823 0.013 0.000 0.650 138 V HN 0.725 nan 8.190 nan 0.000 0.450 139 Q N 0.358 120.156 119.800 -0.004 0.000 2.046 139 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 139 Q C 2.333 178.330 176.000 -0.006 0.000 0.975 139 Q CA 1.679 57.480 55.803 -0.005 0.000 0.836 139 Q CB -0.315 28.418 28.738 -0.007 0.000 0.896 139 Q HN 0.553 nan 8.270 nan 0.000 0.428 140 R N -0.815 119.679 120.500 -0.010 0.000 2.103 140 R HA -0.131 4.209 4.340 -0.000 0.000 0.242 140 R C 2.105 178.400 176.300 -0.008 0.000 1.142 140 R CA 1.694 57.787 56.100 -0.012 0.000 0.960 140 R CB -0.471 29.817 30.300 -0.021 0.000 0.858 140 R HN 0.196 nan 8.270 nan 0.000 0.439 141 V N 0.404 120.316 119.914 -0.003 0.000 2.788 141 V HA -0.102 4.018 4.120 -0.000 0.000 0.251 141 V C 2.113 178.210 176.094 0.005 0.000 1.068 141 V CA 1.035 63.337 62.300 0.004 0.000 1.090 141 V CB -0.212 31.620 31.823 0.014 0.000 0.710 141 V HN 0.253 nan 8.190 nan 0.000 0.467 142 M N -0.328 119.275 119.600 0.005 0.000 2.492 142 M HA 0.011 4.491 4.480 -0.000 0.000 0.262 142 M C 2.026 178.322 176.300 -0.007 0.000 1.090 142 M CA 1.032 56.332 55.300 0.001 0.000 1.110 142 M CB -0.705 31.898 32.600 0.005 0.000 1.407 142 M HN 0.364 nan 8.290 nan 0.000 0.470 143 E N 0.581 120.777 120.200 -0.007 0.000 2.028 143 E HA -0.025 4.325 4.350 -0.000 0.000 0.190 143 E C 1.418 178.012 176.600 -0.011 0.000 0.984 143 E CA 1.145 57.540 56.400 -0.009 0.000 0.800 143 E CB 0.049 29.745 29.700 -0.008 0.000 0.758 143 E HN 0.224 nan 8.360 nan 0.000 0.448 144 S N 0.076 115.769 115.700 -0.010 0.000 2.803 144 S HA 0.301 4.771 4.470 -0.000 0.000 0.226 144 S C 0.616 175.205 174.600 -0.018 0.000 0.962 144 S CA 0.354 58.547 58.200 -0.012 0.000 0.968 144 S CB -0.495 62.700 63.200 -0.009 0.000 0.786 144 S HN 0.567 nan 8.310 nan 0.000 0.527 145 G N 1.094 109.880 108.800 -0.022 0.000 2.513 145 G HA2 0.254 4.214 3.960 -0.000 0.000 0.227 145 G HA3 0.254 4.214 3.960 -0.000 0.000 0.227 145 G C -0.122 174.751 174.900 -0.045 0.000 1.176 145 G CA -0.550 44.528 45.100 -0.037 0.000 0.967 145 G HN 1.584 nan 8.290 nan 0.000 0.587 146 A N -1.322 121.453 122.820 -0.075 0.000 1.745 146 A HA 0.067 4.387 4.320 -0.000 0.000 0.374 146 A C 0.958 178.461 177.584 -0.135 0.000 0.861 146 A CA 1.748 53.724 52.037 -0.102 0.000 0.509 146 A CB -1.385 17.598 19.000 -0.028 0.000 2.176 146 A HN 1.780 nan 8.150 nan 0.000 0.304 147 K N 0.618 120.833 120.400 -0.308 0.000 2.360 147 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 147 K C 1.147 177.720 176.600 -0.044 0.000 1.046 147 K CA 1.402 57.520 56.287 -0.282 0.000 0.940 147 K CB 0.064 32.212 32.500 -0.588 0.000 0.748 147 K HN 1.400 nan 8.250 nan 0.000 0.465 148 G N -0.908 107.928 108.800 0.061 0.000 2.698 148 G HA2 0.680 4.640 3.960 -0.000 0.000 0.293 148 G HA3 0.680 4.640 3.960 -0.000 0.000 0.293 148 G C -1.943 173.067 174.900 0.183 0.000 1.437 148 G CA -0.346 44.882 45.100 0.214 0.000 0.852 148 G HN 0.074 nan 8.290 nan 0.000 0.499 149 A N 0.616 123.528 122.820 0.153 0.000 2.530 149 A HA 0.769 5.089 4.320 -0.000 0.000 0.297 149 A C -0.997 176.669 177.584 0.137 0.000 1.059 149 A CA -0.591 51.532 52.037 0.143 0.000 0.782 149 A CB 1.798 20.857 19.000 0.097 0.000 1.301 149 A HN 0.845 nan 8.150 nan 0.000 0.394 150 K N 1.471 121.977 120.400 0.177 0.000 2.426 150 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 150 K C -1.846 174.895 176.600 0.235 0.000 0.941 150 K CA -0.582 55.807 56.287 0.170 0.000 0.808 150 K CB 2.372 34.893 32.500 0.035 0.000 1.265 150 K HN 0.587 nan 8.250 nan 0.000 0.432 151 V N 5.130 125.180 119.914 0.226 0.000 2.612 151 V HA 0.421 4.541 4.120 -0.000 0.000 0.301 151 V C -0.637 175.605 176.094 0.247 0.000 1.059 151 V CA -0.747 61.681 62.300 0.213 0.000 0.886 151 V CB 1.580 33.471 31.823 0.114 0.000 1.007 151 V HN 0.675 nan 8.190 nan 0.000 0.426 152 I N 4.603 125.325 120.570 0.254 0.000 2.562 152 I HA 0.695 4.865 4.170 -0.000 0.000 0.301 152 I C -0.666 175.549 176.117 0.164 0.000 1.003 152 I CA -1.038 60.406 61.300 0.241 0.000 1.127 152 I CB 2.184 40.324 38.000 0.232 0.000 1.304 152 I HN 0.242 nan 8.210 nan 0.000 0.446 153 V N 3.412 123.416 119.914 0.149 0.000 2.823 153 V HA 0.330 4.450 4.120 -0.000 0.000 0.312 153 V C 0.369 176.532 176.094 0.115 0.000 1.072 153 V CA -0.517 61.844 62.300 0.101 0.000 0.937 153 V CB 2.170 34.040 31.823 0.078 0.000 1.013 153 V HN 1.006 nan 8.190 nan 0.000 0.430 154 S N 3.271 119.032 115.700 0.103 0.000 2.536 154 S HA 0.494 4.964 4.470 -0.000 0.000 0.248 154 S C 0.656 175.318 174.600 0.103 0.000 1.287 154 S CA 0.264 58.532 58.200 0.113 0.000 0.978 154 S CB 0.318 63.588 63.200 0.117 0.000 0.992 154 S HN 1.150 nan 8.310 nan 0.000 0.539 155 G N -1.566 107.294 108.800 0.100 0.000 2.641 155 G HA2 0.453 4.413 3.960 -0.000 0.000 0.239 155 G HA3 0.453 4.413 3.960 -0.000 0.000 0.239 155 G C -0.203 174.761 174.900 0.107 0.000 1.402 155 G CA -0.954 44.202 45.100 0.092 0.000 1.046 155 G HN 0.630 nan 8.290 nan 0.000 0.565 156 R N -1.460 119.096 120.500 0.094 0.000 3.627 156 R HA -0.139 4.201 4.340 -0.000 0.000 0.281 156 R C 0.340 176.692 176.300 0.087 0.000 1.140 156 R CA 0.109 56.277 56.100 0.113 0.000 0.761 156 R CB -1.771 28.653 30.300 0.205 0.000 1.181 156 R HN 0.352 nan 8.270 nan 0.000 0.472 157 I N 1.147 121.746 120.570 0.047 0.000 2.828 157 I HA -0.110 4.060 4.170 -0.000 0.000 0.292 157 I C 1.980 178.035 176.117 -0.104 0.000 1.206 157 I CA 2.131 63.444 61.300 0.021 0.000 1.420 157 I CB -0.367 37.648 38.000 0.024 0.000 1.368 157 I HN 0.638 nan 8.210 nan 0.000 0.556 158 G N 5.315 114.030 108.800 -0.141 0.000 2.205 158 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.269 158 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.269 158 G C 0.995 175.407 174.900 -0.813 0.000 0.977 158 G CA 0.604 45.520 45.100 -0.306 0.000 0.652 158 G HN 1.826 nan 8.290 nan 0.000 0.539 159 G N -1.647 106.507 108.800 -1.076 0.000 2.145 159 G HA2 0.324 4.284 3.960 -0.000 0.000 0.176 159 G HA3 0.324 4.284 3.960 -0.000 0.000 0.176 159 G C 0.450 175.145 174.900 -0.342 0.000 1.013 159 G CA 0.920 45.383 45.100 -1.061 0.000 0.689 159 G HN 2.205 nan 8.290 nan 0.000 0.506 160 A N -0.033 122.659 122.820 -0.213 0.000 2.409 160 A HA 0.665 4.985 4.320 -0.000 0.000 0.262 160 A C 1.164 178.726 177.584 -0.038 0.000 1.113 160 A CA 0.969 52.949 52.037 -0.095 0.000 0.790 160 A CB 0.396 19.359 19.000 -0.061 0.000 1.046 160 A HN 0.583 nan 8.150 nan 0.000 0.496 161 E N 0.552 120.739 120.200 -0.022 0.000 2.273 161 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 161 E C 0.704 177.312 176.600 0.014 0.000 1.002 161 E CA 1.402 57.804 56.400 0.003 0.000 0.828 161 E CB 0.125 29.826 29.700 0.002 0.000 0.747 161 E HN 0.726 nan 8.360 nan 0.000 0.491 162 Q N -0.401 119.405 119.800 0.010 0.000 2.306 162 Q HA 0.504 4.844 4.340 -0.000 0.000 0.265 162 Q C -1.402 174.615 176.000 0.028 0.000 1.022 162 Q CA -0.426 55.389 55.803 0.020 0.000 0.853 162 Q CB 1.803 30.551 28.738 0.016 0.000 1.327 162 Q HN 0.128 nan 8.270 nan 0.000 0.449 163 A N 3.838 126.681 122.820 0.039 0.000 2.327 163 A HA 0.768 5.088 4.320 -0.000 0.000 0.283 163 A C -0.761 176.854 177.584 0.051 0.000 1.127 163 A CA -0.408 51.660 52.037 0.052 0.000 0.810 163 A CB 0.611 19.646 19.000 0.058 0.000 1.066 163 A HN 0.791 nan 8.150 nan 0.000 0.492 164 R N 0.656 121.193 120.500 0.060 0.000 2.522 164 R HA 0.348 4.688 4.340 -0.000 0.000 0.283 164 R C -0.995 175.356 176.300 0.085 0.000 1.074 164 R CA -0.333 55.807 56.100 0.066 0.000 0.925 164 R CB 2.016 32.348 30.300 0.055 0.000 1.205 164 R HN 0.842 nan 8.270 nan 0.000 0.436 165 T N -0.142 114.471 114.554 0.098 0.000 2.776 165 T HA 0.165 4.515 4.350 -0.000 0.000 0.292 165 T C 0.136 174.936 174.700 0.166 0.000 0.921 165 T CA -0.610 61.565 62.100 0.126 0.000 1.038 165 T CB 0.749 69.687 68.868 0.118 0.000 0.910 165 T HN 0.348 nan 8.240 nan 0.000 0.536 166 E N 3.486 123.776 120.200 0.149 0.000 2.152 166 E HA 0.431 4.781 4.350 -0.000 0.000 0.285 166 E C -1.246 175.484 176.600 0.217 0.000 1.043 166 E CA -0.570 55.918 56.400 0.146 0.000 0.839 166 E CB 0.408 30.160 29.700 0.087 0.000 1.069 166 E HN 0.778 nan 8.360 nan 0.000 0.399 167 W N 5.109 126.421 121.300 0.019 0.000 2.619 167 W HA 0.723 5.383 4.660 -0.000 0.000 0.327 167 W C -1.822 174.699 176.519 0.005 0.000 1.027 167 W CA -1.052 56.302 57.345 0.014 0.000 1.233 167 W CB 0.731 30.194 29.460 0.006 0.000 1.370 167 W HN 0.529 nan 8.180 nan 0.000 0.453 168 A N 4.288 127.050 122.820 -0.097 0.000 2.393 168 A HA 1.002 5.322 4.320 -0.000 0.000 0.306 168 A C -1.358 176.197 177.584 -0.048 0.000 1.050 168 A CA -0.330 51.546 52.037 -0.269 0.000 0.724 168 A CB 1.318 20.233 19.000 -0.140 0.000 1.248 168 A HN 1.741 nan 8.150 nan 0.000 0.424 169 A N 1.748 124.517 122.820 -0.085 0.000 2.605 169 A HA 0.745 5.065 4.320 -0.000 0.000 0.294 169 A C -0.922 176.675 177.584 0.021 0.000 1.062 169 A CA -0.460 51.613 52.037 0.061 0.000 0.682 169 A CB 1.177 20.306 19.000 0.216 0.000 1.278 169 A HN 0.859 nan 8.150 nan 0.000 0.410 170 Q N -0.250 119.576 119.800 0.043 0.000 2.892 170 Q HA 0.729 5.069 4.340 -0.000 0.000 0.307 170 Q C 0.829 176.863 176.000 0.056 0.000 1.039 170 Q CA -0.318 55.503 55.803 0.030 0.000 0.792 170 Q CB 1.695 30.441 28.738 0.013 0.000 1.504 170 Q HN 2.301 nan 8.270 nan 0.000 0.487 171 G N 1.034 109.862 108.800 0.047 0.000 2.622 171 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.307 171 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.307 171 G C -0.767 174.188 174.900 0.091 0.000 1.226 171 G CA 0.583 45.721 45.100 0.064 0.000 0.997 171 G HN 0.732 nan 8.290 nan 0.000 0.551 172 R N -1.948 118.643 120.500 0.151 0.000 2.548 172 R HA 0.655 4.995 4.340 -0.000 0.000 0.280 172 R C -1.611 174.821 176.300 0.221 0.000 1.061 172 R CA -0.972 55.228 56.100 0.167 0.000 0.915 172 R CB 2.148 32.558 30.300 0.184 0.000 1.210 172 R HN 0.830 nan 8.270 nan 0.000 0.442 173 V N 3.015 122.963 119.914 0.056 0.000 2.516 173 V HA 0.362 4.482 4.120 -0.000 0.000 0.271 173 V C -2.262 173.734 176.094 -0.164 0.000 0.992 173 V CA -1.159 61.116 62.300 -0.043 0.000 0.857 173 V CB 1.661 33.489 31.823 0.009 0.000 1.047 173 V HN 0.809 nan 8.190 nan 0.000 0.455 174 P HA 0.417 nan 4.420 nan 0.000 0.273 174 P C 0.464 177.617 177.300 -0.244 0.000 1.531 174 P CA -0.265 62.680 63.100 -0.258 0.000 1.027 174 P CB 1.230 32.749 31.700 -0.301 0.000 1.387 175 L N 1.536 122.669 121.223 -0.150 0.000 2.610 175 L HA -0.002 4.338 4.340 -0.000 0.000 0.232 175 L C 1.362 178.097 176.870 -0.226 0.000 1.149 175 L CA 0.663 55.410 54.840 -0.155 0.000 0.872 175 L CB -0.752 41.268 42.059 -0.066 0.000 0.992 175 L HN 0.405 nan 8.230 nan 0.000 0.447 176 H N -1.234 117.651 119.070 -0.308 0.000 2.654 176 H HA 0.116 4.672 4.556 -0.000 0.000 0.264 176 H C 0.563 175.713 175.328 -0.297 0.000 0.954 176 H CA 0.066 55.938 56.048 -0.292 0.000 1.199 176 H CB 0.434 30.101 29.762 -0.159 0.000 1.446 176 H HN 0.006 nan 8.280 nan 0.000 0.516 177 T N 2.958 117.406 114.554 -0.177 0.000 2.779 177 T HA 0.028 4.378 4.350 -0.000 0.000 0.296 177 T C 1.409 175.976 174.700 -0.223 0.000 0.938 177 T CA -0.258 61.744 62.100 -0.164 0.000 1.119 177 T CB 0.820 69.589 68.868 -0.165 0.000 0.891 177 T HN 0.094 nan 8.240 nan 0.000 0.526 178 L N 3.309 124.456 121.223 -0.126 0.000 1.925 178 L HA -0.032 4.308 4.340 -0.000 0.000 0.215 178 L C 1.786 178.629 176.870 -0.045 0.000 1.082 178 L CA 1.676 56.482 54.840 -0.056 0.000 0.764 178 L CB -0.766 41.337 42.059 0.072 0.000 0.887 178 L HN 0.764 nan 8.230 nan 0.000 0.432 179 R N 0.463 120.959 120.500 -0.006 0.000 2.710 179 R HA 0.166 4.506 4.340 -0.000 0.000 0.301 179 R C 0.328 176.631 176.300 0.005 0.000 1.331 179 R CA 0.767 56.874 56.100 0.013 0.000 0.996 179 R CB -0.327 29.990 30.300 0.029 0.000 1.075 179 R HN 0.316 nan 8.270 nan 0.000 0.500 180 A N 3.009 125.827 122.820 -0.004 0.000 1.817 180 A HA 0.099 4.419 4.320 -0.000 0.000 0.204 180 A C 0.404 178.063 177.584 0.125 0.000 1.741 180 A CA 0.172 52.200 52.037 -0.015 0.000 1.196 180 A CB 0.147 19.023 19.000 -0.207 0.000 1.211 180 A HN 0.683 nan 8.150 nan 0.000 0.450 181 N N 0.219 118.959 118.700 0.067 0.000 2.699 181 N HA -0.122 4.618 4.740 -0.000 0.000 0.257 181 N C -0.940 174.649 175.510 0.132 0.000 1.077 181 N CA 0.592 53.697 53.050 0.092 0.000 0.702 181 N CB -1.464 37.090 38.487 0.112 0.000 0.886 181 N HN 0.292 nan 8.380 nan 0.000 0.549 182 I N 1.615 122.230 120.570 0.075 0.000 2.313 182 I HA 0.178 4.348 4.170 -0.000 0.000 0.286 182 I C 1.009 177.179 176.117 0.088 0.000 1.091 182 I CA -0.796 60.568 61.300 0.106 0.000 1.216 182 I CB -0.064 37.966 38.000 0.049 0.000 1.434 182 I HN 0.369 nan 8.210 nan 0.000 0.487 183 D N 5.049 125.507 120.400 0.096 0.000 2.515 183 D HA -0.059 4.581 4.640 -0.000 0.000 0.232 183 D C -1.000 175.352 176.300 0.086 0.000 1.157 183 D CA 1.147 55.190 54.000 0.071 0.000 0.871 183 D CB 0.580 41.411 40.800 0.051 0.000 1.200 183 D HN 0.437 nan 8.370 nan 0.000 0.466 184 Y N 1.492 121.727 120.300 -0.108 0.000 2.479 184 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 184 Y C -0.446 175.379 175.900 -0.125 0.000 1.055 184 Y CA -0.457 57.512 58.100 -0.218 0.000 1.023 184 Y CB 1.674 39.906 38.460 -0.379 0.000 1.287 184 Y HN 0.441 nan 8.280 nan 0.000 0.447 185 G N 3.526 111.834 108.800 -0.820 0.000 2.730 185 G HA2 0.653 4.613 3.960 -0.000 0.000 0.289 185 G HA3 0.653 4.613 3.960 -0.000 0.000 0.289 185 G C -2.471 172.035 174.900 -0.656 0.000 1.341 185 G CA -0.846 43.938 45.100 -0.528 0.000 0.932 185 G HN 0.689 nan 8.290 nan 0.000 0.481 186 F N -0.382 119.340 119.950 -0.380 0.000 2.654 186 F HA 0.695 5.222 4.527 -0.000 0.000 0.308 186 F C -0.923 174.822 175.800 -0.093 0.000 1.108 186 F CA -0.797 57.064 58.000 -0.232 0.000 0.957 186 F CB 2.009 40.947 39.000 -0.104 0.000 1.309 186 F HN 0.824 nan 8.300 nan 0.000 0.446 187 A N 5.740 127.932 122.820 -1.047 0.000 2.335 187 A HA 0.636 4.956 4.320 -0.000 0.000 0.304 187 A C -1.358 175.856 177.584 -0.615 0.000 1.118 187 A CA -0.787 50.904 52.037 -0.578 0.000 0.757 187 A CB 0.883 19.668 19.000 -0.358 0.000 1.188 187 A HN 1.025 nan 8.150 nan 0.000 0.460 188 L N 1.441 122.560 121.223 -0.173 0.000 2.407 188 L HA 0.711 5.051 4.340 -0.000 0.000 0.282 188 L C 0.164 176.984 176.870 -0.082 0.000 1.110 188 L CA -0.256 54.560 54.840 -0.039 0.000 0.863 188 L CB 0.703 42.795 42.059 0.055 0.000 1.207 188 L HN 0.595 nan 8.230 nan 0.000 0.454 189 A N 4.499 127.266 122.820 -0.088 0.000 2.399 189 A HA 0.607 4.927 4.320 -0.000 0.000 0.327 189 A C 0.043 177.586 177.584 -0.068 0.000 1.367 189 A CA -0.713 51.280 52.037 -0.074 0.000 0.842 189 A CB 0.481 19.436 19.000 -0.076 0.000 1.142 189 A HN 0.857 nan 8.150 nan 0.000 0.495 190 R N 0.958 121.412 120.500 -0.076 0.000 2.490 190 R HA 0.614 4.954 4.340 -0.000 0.000 0.278 190 R C 0.746 176.948 176.300 -0.163 0.000 1.069 190 R CA 0.838 56.879 56.100 -0.099 0.000 1.080 190 R CB 1.069 31.321 30.300 -0.080 0.000 1.030 190 R HN 0.822 nan 8.270 nan 0.000 0.491 191 T N -2.713 111.685 114.554 -0.260 0.000 2.716 191 T HA 0.255 4.605 4.350 -0.000 0.000 0.286 191 T C 0.510 174.984 174.700 -0.375 0.000 1.052 191 T CA -0.781 61.042 62.100 -0.462 0.000 1.024 191 T CB 1.601 69.803 68.868 -1.111 0.000 1.349 191 T HN 0.370 nan 8.240 nan 0.000 0.525 192 T N 0.340 114.652 114.554 -0.402 0.000 3.081 192 T HA 0.124 4.474 4.350 -0.000 0.000 0.250 192 T C 0.553 175.222 174.700 -0.052 0.000 1.100 192 T CA 0.505 62.521 62.100 -0.140 0.000 1.038 192 T CB -0.549 68.314 68.868 -0.008 0.000 0.962 192 T HN 0.749 nan 8.240 nan 0.000 0.516 193 Y N -0.106 120.205 120.300 0.018 0.000 2.636 193 Y HA 0.677 5.227 4.550 -0.000 0.000 0.260 193 Y C 1.024 176.937 175.900 0.021 0.000 1.177 193 Y CA -0.678 57.434 58.100 0.019 0.000 1.209 193 Y CB -0.120 38.352 38.460 0.019 0.000 1.166 193 Y HN 0.152 nan 8.280 nan 0.000 0.531 194 G N 0.610 109.371 108.800 -0.064 0.000 2.250 194 G HA2 0.198 4.158 3.960 -0.000 0.000 0.189 194 G HA3 0.198 4.158 3.960 -0.000 0.000 0.189 194 G C -1.414 173.437 174.900 -0.082 0.000 1.298 194 G CA -0.347 44.742 45.100 -0.018 0.000 1.246 194 G HN 0.805 nan 8.290 nan 0.000 0.513 195 V N -1.587 118.317 119.914 -0.016 0.000 2.697 195 V HA 0.788 4.908 4.120 -0.000 0.000 0.300 195 V C -0.248 175.866 176.094 0.033 0.000 1.115 195 V CA -0.916 61.375 62.300 -0.016 0.000 0.912 195 V CB 1.083 32.911 31.823 0.007 0.000 1.024 195 V HN 1.036 nan 8.190 nan 0.000 0.431 196 L N 3.603 124.838 121.223 0.020 0.000 2.322 196 L HA 1.013 5.353 4.340 -0.000 0.000 0.269 196 L C 0.675 177.546 176.870 0.003 0.000 1.012 196 L CA -0.632 54.236 54.840 0.046 0.000 0.815 196 L CB 2.046 44.145 42.059 0.067 0.000 1.295 196 L HN 0.883 nan 8.230 nan 0.000 0.438 197 G N 0.455 109.261 108.800 0.011 0.000 2.495 197 G HA2 0.601 4.561 3.960 -0.000 0.000 0.318 197 G HA3 0.601 4.561 3.960 -0.000 0.000 0.318 197 G C -1.259 173.511 174.900 -0.218 0.000 1.257 197 G CA -0.377 44.646 45.100 -0.128 0.000 0.962 197 G HN 0.268 nan 8.290 nan 0.000 0.483 198 V N 2.391 121.978 119.914 -0.546 0.000 2.378 198 V HA 0.383 4.503 4.120 -0.000 0.000 0.288 198 V C -0.119 175.782 176.094 -0.322 0.000 1.016 198 V CA -0.829 61.276 62.300 -0.325 0.000 0.840 198 V CB 1.315 32.970 31.823 -0.279 0.000 0.994 198 V HN 0.631 nan 8.190 nan 0.000 0.431 199 K N 3.731 124.119 120.400 -0.019 0.000 2.240 199 K HA 0.793 5.113 4.320 -0.000 0.000 0.271 199 K C -0.339 176.292 176.600 0.052 0.000 1.018 199 K CA -0.326 56.009 56.287 0.080 0.000 0.874 199 K CB 2.196 34.917 32.500 0.369 0.000 1.098 199 K HN 0.747 nan 8.250 nan 0.000 0.458 200 A N 3.820 126.519 122.820 -0.202 0.000 2.318 200 A HA 0.587 4.907 4.320 -0.000 0.000 0.317 200 A C -1.474 176.025 177.584 -0.141 0.000 1.159 200 A CA -0.608 51.381 52.037 -0.081 0.000 0.799 200 A CB 0.406 19.325 19.000 -0.136 0.000 1.194 200 A HN 0.603 nan 8.150 nan 0.000 0.479 201 Y N 0.594 120.924 120.300 0.050 0.000 2.528 201 Y HA 0.767 5.317 4.550 -0.000 0.000 0.335 201 Y C 0.034 175.986 175.900 0.087 0.000 1.093 201 Y CA -1.158 57.008 58.100 0.110 0.000 1.134 201 Y CB 2.003 40.539 38.460 0.127 0.000 1.253 201 Y HN 0.506 nan 8.280 nan 0.000 0.478 202 I N 2.620 123.344 120.570 0.256 0.000 2.637 202 I HA 0.097 4.267 4.170 -0.000 0.000 0.285 202 I C -1.633 174.637 176.117 0.255 0.000 1.222 202 I CA -0.424 60.995 61.300 0.198 0.000 1.067 202 I CB 1.328 39.395 38.000 0.113 0.000 1.279 202 I HN 0.356 nan 8.210 nan 0.000 0.441 203 F N 9.094 129.084 119.950 0.068 0.000 2.394 203 F HA 0.868 5.395 4.527 -0.000 0.000 0.340 203 F C -0.875 174.943 175.800 0.029 0.000 1.105 203 F CA -1.239 56.788 58.000 0.044 0.000 1.124 203 F CB 1.156 40.178 39.000 0.037 0.000 1.145 203 F HN 0.255 nan 8.300 nan 0.000 0.505 204 L N 3.098 124.349 121.223 0.048 0.000 2.700 204 L HA 0.804 5.144 4.340 -0.000 0.000 0.255 204 L C -0.560 176.266 176.870 -0.072 0.000 0.933 204 L CA -0.297 54.399 54.840 -0.239 0.000 0.920 204 L CB 1.247 43.262 42.059 -0.074 0.000 1.472 204 L HN 1.248 nan 8.230 nan 0.000 0.426 205 G N 0.687 109.405 108.800 -0.137 0.000 2.782 205 G HA2 0.258 4.218 3.960 -0.000 0.000 0.228 205 G HA3 0.258 4.218 3.960 -0.000 0.000 0.228 205 G C -0.487 174.468 174.900 0.092 0.000 1.372 205 G CA 0.837 45.932 45.100 -0.007 0.000 0.862 205 G HN 1.375 nan 8.290 nan 0.000 0.547 206 E N -2.827 117.430 120.200 0.096 0.000 2.264 206 E HA 0.582 4.932 4.350 -0.000 0.000 0.108 206 E C 1.048 177.697 176.600 0.081 0.000 1.714 206 E CA 0.270 56.744 56.400 0.123 0.000 1.019 206 E CB -0.077 29.683 29.700 0.100 0.000 1.852 206 E HN 1.128 nan 8.360 nan 0.000 0.663 207 V N 0.000 119.951 119.914 0.062 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.328 62.300 0.047 0.000 1.235 207 V CB 0.000 31.846 31.823 0.038 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556