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 3mdi_1_B DATA FIRST_RESID 21 DATA SEQUENCE GNKYIQQTKP LTLERTINLY PLTNYTFGTK EPLYEKDSSV AARFQRMREE DATA SEQUENCE FDKIGMRRTV EGVLIVHEHR LPHVLLLQLG TTFFKLPGGE LNPGEDEVEG DATA SEQUENCE LKRLMTEILG RQDGVLQDWV IDDCIGNWWR PNFEPPQYPY IPAHITKPKE DATA SEQUENCE HKKLFLVQLQ EKALFAVPKN YKLVAAPLFE LYDNAPGYGP IISSLPQLLS DATA SEQUENCE RFNFIYN 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 4.373 3.960 0.688 0.000 0.244 21 G C 0.000 174.912 174.900 0.020 0.000 0.946 21 G CA 0.000 45.115 45.100 0.026 0.000 0.502 22 N N 0.718 119.433 118.700 0.026 0.000 2.483 22 N HA 0.396 5.548 4.740 0.688 0.000 0.264 22 N C -0.490 175.022 175.510 0.003 0.000 1.197 22 N CA 0.166 53.203 53.050 -0.020 0.000 0.927 22 N CB 1.119 39.572 38.487 -0.058 0.000 1.065 22 N HN 0.276 nan 8.380 nan 0.000 0.461 23 K N 2.297 122.667 120.400 -0.051 0.000 2.264 23 K HA 0.212 4.945 4.320 0.688 0.000 0.277 23 K C -0.789 175.774 176.600 -0.062 0.000 1.067 23 K CA -0.244 56.040 56.287 -0.004 0.000 0.900 23 K CB 0.158 32.656 32.500 -0.004 0.000 1.124 23 K HN 0.399 nan 8.250 nan 0.000 0.469 24 Y N 3.431 123.735 120.300 0.007 0.000 2.640 24 Y HA 0.131 5.094 4.550 0.687 0.000 0.355 24 Y C 0.454 176.360 175.900 0.009 0.000 1.088 24 Y CA -0.316 57.789 58.100 0.008 0.000 1.443 24 Y CB -0.133 38.333 38.460 0.009 0.000 1.224 24 Y HN 0.445 nan 8.280 nan 0.000 0.516 25 I N 4.884 125.495 120.570 0.068 0.000 2.662 25 I HA -0.084 4.499 4.170 0.688 0.000 0.285 25 I C 0.275 176.437 176.117 0.075 0.000 1.161 25 I CA 0.342 61.673 61.300 0.052 0.000 1.415 25 I CB 0.119 38.126 38.000 0.012 0.000 1.385 25 I HN 0.489 nan 8.210 nan 0.000 0.552 26 Q N 5.052 124.890 119.800 0.064 0.000 2.286 26 Q HA 0.306 5.058 4.340 0.688 0.000 0.250 26 Q C -0.431 175.592 176.000 0.039 0.000 1.021 26 Q CA -0.889 54.948 55.803 0.056 0.000 0.930 26 Q CB 0.937 29.707 28.738 0.053 0.000 1.266 26 Q HN 0.520 nan 8.270 nan 0.000 0.491 27 Q N 0.243 120.064 119.800 0.034 0.000 2.286 27 Q HA -0.011 4.742 4.340 0.688 0.000 0.290 27 Q C 0.165 176.177 176.000 0.019 0.000 1.049 27 Q CA 0.452 56.270 55.803 0.025 0.000 0.923 27 Q CB 0.630 29.382 28.738 0.023 0.000 1.183 27 Q HN 0.573 nan 8.270 nan 0.000 0.383 28 T N 3.534 118.096 114.554 0.014 0.000 2.732 28 T HA -0.030 4.733 4.350 0.688 0.000 0.261 28 T C 0.104 174.807 174.700 0.005 0.000 1.040 28 T CA 0.772 62.878 62.100 0.010 0.000 1.145 28 T CB 0.123 68.995 68.868 0.006 0.000 0.866 28 T HN 0.458 nan 8.240 nan 0.000 0.427 29 K N 2.257 122.657 120.400 0.001 0.000 2.382 29 K HA 0.162 4.895 4.320 0.688 0.000 0.275 29 K C -2.549 174.048 176.600 -0.005 0.000 1.009 29 K CA -1.508 54.775 56.287 -0.006 0.000 0.970 29 K CB 0.338 32.830 32.500 -0.014 0.000 0.934 29 K HN 0.107 nan 8.250 nan 0.000 0.479 30 P HA -0.057 nan 4.420 nan 0.000 0.270 30 P C 0.434 177.728 177.300 -0.010 0.000 1.223 30 P CA -0.327 62.770 63.100 -0.005 0.000 0.785 30 P CB 0.454 32.149 31.700 -0.008 0.000 0.923 31 L N 1.441 122.663 121.223 -0.002 0.000 2.275 31 L HA -0.090 4.662 4.340 0.688 0.000 0.215 31 L C 2.180 179.035 176.870 -0.026 0.000 1.119 31 L CA 2.087 56.926 54.840 -0.003 0.000 0.790 31 L CB -1.986 40.085 42.059 0.020 0.000 0.919 31 L HN 0.474 nan 8.230 nan 0.000 0.443 32 T N -4.677 109.861 114.554 -0.027 0.000 2.995 32 T HA -0.108 4.655 4.350 0.688 0.000 0.269 32 T C 1.755 176.413 174.700 -0.069 0.000 1.091 32 T CA 0.681 62.755 62.100 -0.044 0.000 1.128 32 T CB -0.157 68.695 68.868 -0.026 0.000 0.891 32 T HN 0.142 nan 8.240 nan 0.000 0.492 33 L N 0.489 121.677 121.223 -0.059 0.000 2.357 33 L HA 0.480 5.233 4.340 0.688 0.000 0.211 33 L C 0.621 177.440 176.870 -0.085 0.000 1.075 33 L CA 0.747 55.548 54.840 -0.066 0.000 0.830 33 L CB 0.263 42.296 42.059 -0.043 0.000 0.996 33 L HN 0.367 nan 8.230 nan 0.000 0.467 34 E N 0.267 120.420 120.200 -0.078 0.000 2.361 34 E HA 0.231 4.993 4.350 0.688 0.000 0.270 34 E C -1.047 175.510 176.600 -0.071 0.000 0.911 34 E CA -0.634 55.716 56.400 -0.083 0.000 0.818 34 E CB 0.807 30.478 29.700 -0.049 0.000 1.332 34 E HN -0.142 nan 8.360 nan 0.000 0.402 35 R N 2.447 122.877 120.500 -0.115 0.000 2.215 35 R HA 0.357 5.110 4.340 0.688 0.000 0.336 35 R C -0.904 175.425 176.300 0.047 0.000 0.996 35 R CA -0.337 55.750 56.100 -0.021 0.000 0.847 35 R CB 1.277 31.532 30.300 -0.074 0.000 1.127 35 R HN 0.417 nan 8.270 nan 0.000 0.465 36 T N 4.412 119.002 114.554 0.059 0.000 2.799 36 T HA 0.539 5.301 4.350 0.688 0.000 0.286 36 T C 0.232 174.982 174.700 0.084 0.000 0.973 36 T CA -0.383 61.744 62.100 0.046 0.000 1.035 36 T CB 1.042 69.927 68.868 0.030 0.000 0.932 36 T HN 0.208 nan 8.240 nan 0.000 0.469 37 I N 3.100 123.716 120.570 0.075 0.000 2.534 37 I HA 0.318 4.901 4.170 0.688 0.000 0.288 37 I C -0.163 176.007 176.117 0.089 0.000 1.077 37 I CA -0.956 60.411 61.300 0.113 0.000 1.051 37 I CB 1.811 39.905 38.000 0.157 0.000 1.234 37 I HN 0.585 nan 8.210 nan 0.000 0.425 38 N N 5.944 124.662 118.700 0.030 0.000 2.458 38 N HA 0.508 5.661 4.740 0.688 0.000 0.270 38 N C -0.808 174.570 175.510 -0.220 0.000 1.102 38 N CA -0.176 52.791 53.050 -0.138 0.000 0.967 38 N CB 1.104 39.518 38.487 -0.121 0.000 1.078 38 N HN 0.394 nan 8.380 nan 0.000 0.471 39 L N 2.513 123.508 121.223 -0.380 0.000 2.330 39 L HA 0.562 5.315 4.340 0.688 0.000 0.271 39 L C -0.929 175.719 176.870 -0.370 0.000 1.013 39 L CA -0.918 53.772 54.840 -0.250 0.000 0.816 39 L CB 0.954 42.877 42.059 -0.227 0.000 1.287 39 L HN 0.483 nan 8.230 nan 0.000 0.435 40 Y N 0.183 120.594 120.300 0.185 0.000 2.576 40 Y HA 0.444 5.406 4.550 0.686 0.000 0.346 40 Y C -2.305 173.492 175.900 -0.172 0.000 1.018 40 Y CA -2.614 55.525 58.100 0.065 0.000 1.050 40 Y CB 1.408 39.895 38.460 0.045 0.000 1.280 40 Y HN 0.362 nan 8.280 nan 0.000 0.474 41 P HA -0.049 nan 4.420 nan 0.000 0.267 41 P C 0.674 177.970 177.300 -0.007 0.000 1.200 41 P CA -0.017 62.868 63.100 -0.357 0.000 0.772 41 P CB 0.784 32.349 31.700 -0.224 0.000 0.855 42 L N 3.532 124.759 121.223 0.007 0.000 2.187 42 L HA -0.148 4.604 4.340 0.688 0.000 0.213 42 L C 1.826 178.859 176.870 0.273 0.000 1.100 42 L CA 2.417 57.391 54.840 0.223 0.000 0.765 42 L CB -1.486 40.599 42.059 0.044 0.000 0.904 42 L HN 0.436 nan 8.230 nan 0.000 0.437 43 T N -4.430 110.170 114.554 0.077 0.000 3.072 43 T HA -0.047 4.716 4.350 0.688 0.000 0.266 43 T C 1.599 176.278 174.700 -0.035 0.000 1.127 43 T CA 0.982 63.109 62.100 0.045 0.000 1.107 43 T CB -0.627 68.232 68.868 -0.014 0.000 0.910 43 T HN 0.289 nan 8.240 nan 0.000 0.513 44 N N 0.548 119.159 118.700 -0.147 0.000 2.459 44 N HA 0.109 5.262 4.740 0.688 0.000 0.181 44 N C -0.598 174.557 175.510 -0.590 0.000 1.046 44 N CA 0.470 53.264 53.050 -0.427 0.000 0.904 44 N CB -0.178 37.919 38.487 -0.650 0.000 0.964 44 N HN 0.575 nan 8.380 nan 0.000 0.444 45 Y N -0.704 119.560 120.300 -0.060 0.000 2.420 45 Y HA 0.425 5.392 4.550 0.694 0.000 0.334 45 Y C 0.465 176.144 175.900 -0.368 0.000 1.094 45 Y CA -0.867 57.091 58.100 -0.236 0.000 1.126 45 Y CB 1.307 39.656 38.460 -0.185 0.000 1.217 45 Y HN -0.318 nan 8.280 nan 0.000 0.462 46 T N 3.901 118.242 114.554 -0.355 0.000 2.795 46 T HA 0.529 5.292 4.350 0.688 0.000 0.282 46 T C -1.099 173.333 174.700 -0.446 0.000 0.980 46 T CA -0.527 61.410 62.100 -0.272 0.000 1.012 46 T CB 0.001 68.762 68.868 -0.177 0.000 0.936 46 T HN 0.249 nan 8.240 nan 0.000 0.457 47 F N 1.456 121.485 119.950 0.131 0.000 2.482 47 F HA 0.705 5.649 4.527 0.695 0.000 0.331 47 F C 0.818 176.672 175.800 0.089 0.000 1.115 47 F CA -0.633 57.454 58.000 0.144 0.000 0.955 47 F CB 1.964 41.042 39.000 0.130 0.000 1.136 47 F HN 0.731 nan 8.300 nan 0.000 0.452 48 G N 0.651 109.594 108.800 0.238 0.000 3.176 48 G HA2 0.688 5.060 3.960 0.688 0.000 0.272 48 G HA3 0.688 5.060 3.960 0.688 0.000 0.272 48 G C -1.404 173.580 174.900 0.141 0.000 1.349 48 G CA -0.752 44.437 45.100 0.147 0.000 0.953 48 G HN 0.449 nan 8.290 nan 0.000 0.559 49 T N 0.120 114.730 114.554 0.094 0.000 2.887 49 T HA 0.626 5.388 4.350 0.688 0.000 0.288 49 T C -0.242 174.495 174.700 0.062 0.000 1.021 49 T CA -0.608 61.539 62.100 0.079 0.000 1.000 49 T CB 1.934 70.839 68.868 0.061 0.000 1.034 49 T HN 0.829 nan 8.240 nan 0.000 0.467 50 K N 0.447 120.881 120.400 0.057 0.000 2.318 50 K HA 0.730 5.462 4.320 0.688 0.000 0.265 50 K C -1.175 175.438 176.600 0.022 0.000 1.055 50 K CA -1.109 55.202 56.287 0.040 0.000 0.896 50 K CB 0.825 33.353 32.500 0.047 0.000 1.479 50 K HN 0.181 nan 8.250 nan 0.000 0.449 51 E N 2.645 122.852 120.200 0.012 0.000 2.502 51 E HA 0.050 4.812 4.350 0.688 0.000 0.261 51 E C -2.187 174.378 176.600 -0.058 0.000 0.974 51 E CA -0.885 55.508 56.400 -0.011 0.000 0.936 51 E CB -0.089 29.612 29.700 0.002 0.000 0.926 51 E HN 0.313 nan 8.360 nan 0.000 0.459 52 P HA -0.060 nan 4.420 nan 0.000 0.268 52 P C -0.766 176.294 177.300 -0.400 0.000 1.208 52 P CA -0.161 62.746 63.100 -0.321 0.000 0.777 52 P CB 0.498 31.863 31.700 -0.558 0.000 0.875 53 L N 4.034 125.067 121.223 -0.317 0.000 2.366 53 L HA 0.381 5.134 4.340 0.688 0.000 0.266 53 L C -1.089 175.688 176.870 -0.155 0.000 1.010 53 L CA -1.005 53.740 54.840 -0.158 0.000 0.879 53 L CB -0.096 41.992 42.059 0.049 0.000 1.228 53 L HN 0.131 nan 8.230 nan 0.000 0.439 54 Y N 1.908 122.233 120.300 0.041 0.000 2.336 54 Y HA 0.303 5.265 4.550 0.688 0.000 0.331 54 Y C 0.903 176.816 175.900 0.023 0.000 1.211 54 Y CA -0.238 57.864 58.100 0.002 0.000 1.346 54 Y CB 0.522 38.973 38.460 -0.016 0.000 1.271 54 Y HN 0.501 nan 8.280 nan 0.000 0.538 55 E N 1.913 122.210 120.200 0.162 0.000 2.373 55 E HA -0.013 4.749 4.350 0.688 0.000 0.267 55 E C 0.625 177.265 176.600 0.067 0.000 1.032 55 E CA -0.306 56.153 56.400 0.097 0.000 0.889 55 E CB 0.890 30.621 29.700 0.052 0.000 0.984 55 E HN 0.607 nan 8.360 nan 0.000 0.425 56 K N 1.719 122.144 120.400 0.041 0.000 2.362 56 K HA -0.086 4.646 4.320 0.688 0.000 0.200 56 K C -0.280 176.314 176.600 -0.009 0.000 1.046 56 K CA 0.853 57.152 56.287 0.020 0.000 0.952 56 K CB 0.329 32.838 32.500 0.014 0.000 0.753 56 K HN 0.411 nan 8.250 nan 0.000 0.466 57 D N -0.581 119.802 120.400 -0.027 0.000 2.256 57 D HA 0.030 5.082 4.640 0.688 0.000 0.246 57 D C 0.370 176.638 176.300 -0.054 0.000 1.042 57 D CA -0.122 53.847 54.000 -0.052 0.000 0.841 57 D CB 2.100 42.848 40.800 -0.087 0.000 1.223 57 D HN 0.044 nan 8.370 nan 0.000 0.470 58 S N -0.151 115.518 115.700 -0.052 0.000 2.524 58 S HA 0.129 5.012 4.470 0.688 0.000 0.216 58 S C 0.535 175.101 174.600 -0.057 0.000 0.987 58 S CA -0.144 58.024 58.200 -0.054 0.000 0.909 58 S CB -0.027 63.143 63.200 -0.050 0.000 0.781 58 S HN 0.465 nan 8.310 nan 0.000 0.521 59 S N -0.783 114.882 115.700 -0.058 0.000 2.565 59 S HA 0.416 5.299 4.470 0.688 0.000 0.274 59 S C 0.504 175.080 174.600 -0.040 0.000 1.144 59 S CA -0.464 57.707 58.200 -0.049 0.000 0.849 59 S CB 1.028 64.210 63.200 -0.030 0.000 1.103 59 S HN -0.013 nan 8.310 nan 0.000 0.455 60 V N 1.286 121.190 119.914 -0.017 0.000 2.313 60 V HA -0.291 4.242 4.120 0.688 0.000 0.253 60 V C 2.934 179.110 176.094 0.137 0.000 1.070 60 V CA 2.832 65.170 62.300 0.063 0.000 1.057 60 V CB -1.741 30.147 31.823 0.108 0.000 0.653 60 V HN 1.087 nan 8.190 nan 0.000 0.450 61 A N -0.078 122.791 122.820 0.082 0.000 1.902 61 A HA -0.078 4.655 4.320 0.688 0.000 0.217 61 A C 2.440 180.059 177.584 0.059 0.000 1.181 61 A CA 2.167 54.254 52.037 0.084 0.000 0.623 61 A CB -0.817 18.205 19.000 0.037 0.000 0.818 61 A HN 0.627 nan 8.150 nan 0.000 0.443 62 A N -0.506 122.320 122.820 0.010 0.000 1.933 62 A HA -0.146 4.587 4.320 0.688 0.000 0.218 62 A C 2.231 179.787 177.584 -0.047 0.000 1.175 62 A CA 1.713 53.739 52.037 -0.018 0.000 0.628 62 A CB -0.471 18.509 19.000 -0.034 0.000 0.814 62 A HN 0.550 nan 8.150 nan 0.000 0.444 63 R N -1.524 118.918 120.500 -0.097 0.000 2.073 63 R HA -0.124 4.629 4.340 0.688 0.000 0.234 63 R C 1.579 177.692 176.300 -0.313 0.000 1.134 63 R CA 2.002 57.947 56.100 -0.257 0.000 0.952 63 R CB -0.352 29.690 30.300 -0.430 0.000 0.850 63 R HN 0.495 nan 8.270 nan 0.000 0.433 64 F N 0.288 120.237 119.950 -0.001 0.000 2.615 64 F HA -0.001 4.935 4.527 0.683 0.000 0.297 64 F C 2.439 178.201 175.800 -0.062 0.000 1.124 64 F CA 0.535 58.542 58.000 0.011 0.000 1.451 64 F CB -0.232 38.792 39.000 0.041 0.000 1.103 64 F HN 0.135 nan 8.300 nan 0.000 0.569 65 Q N 1.437 121.276 119.800 0.066 0.000 2.016 65 Q HA -0.189 4.564 4.340 0.688 0.000 0.200 65 Q C 2.353 178.331 176.000 -0.037 0.000 0.978 65 Q CA 1.813 57.609 55.803 -0.011 0.000 0.833 65 Q CB -0.372 28.363 28.738 -0.005 0.000 0.895 65 Q HN 0.335 nan 8.270 nan 0.000 0.427 66 R N -0.634 119.848 120.500 -0.030 0.000 2.120 66 R HA -0.096 4.656 4.340 0.688 0.000 0.234 66 R C 2.331 178.632 176.300 0.001 0.000 1.123 66 R CA 1.508 57.596 56.100 -0.021 0.000 0.975 66 R CB -0.300 29.983 30.300 -0.028 0.000 0.866 66 R HN 0.488 nan 8.270 nan 0.000 0.446 67 M N 0.126 119.728 119.600 0.003 0.000 2.159 67 M HA -0.166 4.726 4.480 0.688 0.000 0.263 67 M C 2.066 178.431 176.300 0.107 0.000 1.063 67 M CA 1.628 56.989 55.300 0.100 0.000 1.110 67 M CB 0.018 32.718 32.600 0.166 0.000 1.374 67 M HN 0.121 nan 8.290 nan 0.000 0.411 68 R N -0.018 120.384 120.500 -0.163 0.000 2.066 68 R HA -0.141 4.611 4.340 0.688 0.000 0.232 68 R C 1.985 178.240 176.300 -0.075 0.000 1.131 68 R CA 1.990 57.819 56.100 -0.452 0.000 0.955 68 R CB -0.305 29.616 30.300 -0.631 0.000 0.851 68 R HN 0.534 nan 8.270 nan 0.000 0.432 69 E N 0.443 120.624 120.200 -0.032 0.000 2.051 69 E HA -0.207 4.555 4.350 0.688 0.000 0.192 69 E C 1.923 178.565 176.600 0.070 0.000 0.991 69 E CA 1.337 57.747 56.400 0.017 0.000 0.799 69 E CB -0.011 29.691 29.700 0.004 0.000 0.748 69 E HN 0.399 nan 8.360 nan 0.000 0.449 70 E N 0.165 120.421 120.200 0.092 0.000 2.110 70 E HA -0.183 4.579 4.350 0.688 0.000 0.193 70 E C 1.854 178.557 176.600 0.171 0.000 0.988 70 E CA 0.656 57.123 56.400 0.111 0.000 0.804 70 E CB -0.186 29.577 29.700 0.106 0.000 0.745 70 E HN 0.190 nan 8.360 nan 0.000 0.458 71 F N 2.237 122.263 119.950 0.127 0.000 2.250 71 F HA -0.203 4.736 4.527 0.688 0.000 0.301 71 F C 1.495 177.377 175.800 0.137 0.000 1.077 71 F CA 1.418 59.530 58.000 0.187 0.000 1.348 71 F CB 0.121 39.346 39.000 0.376 0.000 1.040 71 F HN -0.098 nan 8.300 nan 0.000 0.509 72 D N 0.146 120.624 120.400 0.130 0.000 2.194 72 D HA -0.109 4.944 4.640 0.688 0.000 0.204 72 D C 2.008 178.289 176.300 -0.032 0.000 0.964 72 D CA 1.442 55.459 54.000 0.029 0.000 0.846 72 D CB -0.168 40.681 40.800 0.082 0.000 0.962 72 D HN 0.504 nan 8.370 nan 0.000 0.490 73 K N -0.677 119.717 120.400 -0.009 0.000 2.367 73 K HA 0.147 4.880 4.320 0.688 0.000 0.195 73 K C 1.103 177.689 176.600 -0.024 0.000 1.060 73 K CA 0.147 56.425 56.287 -0.015 0.000 1.022 73 K CB 0.950 33.453 32.500 0.005 0.000 0.894 73 K HN -0.030 nan 8.250 nan 0.000 0.540 74 I N 0.904 121.459 120.570 -0.025 0.000 4.323 74 I HA 0.209 4.791 4.170 0.688 0.000 0.328 74 I C 1.052 177.139 176.117 -0.049 0.000 1.310 74 I CA 0.848 62.140 61.300 -0.014 0.000 1.186 74 I CB -0.079 37.937 38.000 0.026 0.000 1.130 74 I HN 0.434 nan 8.210 nan 0.000 0.411 75 G N 1.850 110.560 108.800 -0.150 0.000 2.545 75 G HA2 -0.263 4.109 3.960 0.688 0.000 0.216 75 G HA3 -0.263 4.109 3.960 0.688 0.000 0.216 75 G C 0.044 174.906 174.900 -0.063 0.000 1.314 75 G CA -0.118 44.815 45.100 -0.277 0.000 0.906 75 G HN 0.189 nan 8.290 nan 0.000 0.563 76 M N 1.005 120.662 119.600 0.094 0.000 2.252 76 M HA 0.313 5.206 4.480 0.688 0.000 0.348 76 M C 1.029 177.492 176.300 0.271 0.000 1.334 76 M CA -0.157 55.371 55.300 0.380 0.000 1.071 76 M CB 0.291 33.101 32.600 0.350 0.000 1.763 76 M HN 0.689 nan 8.290 nan 0.000 0.452 77 R N 4.670 125.347 120.500 0.295 0.000 2.537 77 R HA 0.163 4.915 4.340 0.688 0.000 0.280 77 R C -1.027 175.363 176.300 0.149 0.000 1.058 77 R CA 0.275 56.489 56.100 0.190 0.000 1.057 77 R CB 0.583 30.988 30.300 0.175 0.000 0.973 77 R HN 0.728 nan 8.270 nan 0.000 0.438 78 R N 2.939 123.495 120.500 0.094 0.000 2.388 78 R HA 0.223 4.975 4.340 0.688 0.000 0.314 78 R C -0.824 175.472 176.300 -0.006 0.000 0.959 78 R CA -0.594 55.531 56.100 0.041 0.000 0.851 78 R CB 1.995 32.325 30.300 0.050 0.000 1.168 78 R HN 0.729 nan 8.270 nan 0.000 0.472 79 T N -0.846 113.677 114.554 -0.051 0.000 2.895 79 T HA 0.610 5.373 4.350 0.688 0.000 0.283 79 T C 0.168 174.821 174.700 -0.078 0.000 1.014 79 T CA -0.837 61.233 62.100 -0.051 0.000 1.037 79 T CB 1.734 70.577 68.868 -0.041 0.000 1.006 79 T HN 0.266 nan 8.240 nan 0.000 0.468 80 V N -0.570 119.324 119.914 -0.032 0.000 2.656 80 V HA 0.796 5.329 4.120 0.688 0.000 0.307 80 V C -0.844 175.252 176.094 0.003 0.000 1.051 80 V CA -0.990 61.325 62.300 0.026 0.000 0.893 80 V CB 1.532 33.418 31.823 0.105 0.000 0.999 80 V HN 1.045 nan 8.190 nan 0.000 0.426 81 E N 2.144 122.357 120.200 0.022 0.000 2.343 81 E HA 0.739 5.502 4.350 0.688 0.000 0.270 81 E C -0.434 176.170 176.600 0.007 0.000 0.895 81 E CA -0.826 55.555 56.400 -0.031 0.000 0.767 81 E CB 2.660 32.314 29.700 -0.077 0.000 1.248 81 E HN 1.081 nan 8.360 nan 0.000 0.440 82 G N 0.355 109.111 108.800 -0.072 0.000 2.452 82 G HA2 0.497 4.870 3.960 0.688 0.000 0.324 82 G HA3 0.497 4.870 3.960 0.688 0.000 0.324 82 G C -0.935 173.905 174.900 -0.099 0.000 1.214 82 G CA -0.445 44.612 45.100 -0.072 0.000 0.947 82 G HN 0.240 nan 8.290 nan 0.000 0.478 83 V N 2.948 122.823 119.914 -0.065 0.000 2.328 83 V HA 0.333 4.866 4.120 0.688 0.000 0.278 83 V C -0.594 175.441 176.094 -0.098 0.000 1.021 83 V CA -0.649 61.597 62.300 -0.090 0.000 0.838 83 V CB 0.865 32.650 31.823 -0.064 0.000 0.999 83 V HN 0.481 nan 8.190 nan 0.000 0.447 84 L N 6.803 127.946 121.223 -0.134 0.000 2.282 84 L HA 0.607 5.359 4.340 0.688 0.000 0.288 84 L C -0.199 176.580 176.870 -0.151 0.000 1.033 84 L CA 0.038 54.799 54.840 -0.132 0.000 0.807 84 L CB 1.383 43.331 42.059 -0.186 0.000 1.209 84 L HN 0.450 nan 8.230 nan 0.000 0.423 85 I N 4.098 124.586 120.570 -0.136 0.000 2.465 85 I HA 0.675 5.258 4.170 0.688 0.000 0.291 85 I C -0.153 175.896 176.117 -0.114 0.000 1.014 85 I CA -0.978 60.222 61.300 -0.166 0.000 1.093 85 I CB 1.980 39.814 38.000 -0.277 0.000 1.267 85 I HN 0.396 nan 8.210 nan 0.000 0.431 86 V N 2.066 121.938 119.914 -0.068 0.000 3.181 86 V HA 0.725 5.258 4.120 0.688 0.000 0.314 86 V C -1.070 175.074 176.094 0.084 0.000 1.173 86 V CA -0.571 61.743 62.300 0.024 0.000 1.052 86 V CB 1.932 33.776 31.823 0.034 0.000 1.123 86 V HN 0.928 nan 8.190 nan 0.000 0.454 87 H N -1.110 118.011 119.070 0.085 0.000 2.768 87 H HA 0.778 5.745 4.556 0.685 0.000 0.371 87 H C -1.084 174.273 175.328 0.048 0.000 1.151 87 H CA -0.750 55.383 56.048 0.142 0.000 1.165 87 H CB 2.129 32.064 29.762 0.288 0.000 1.722 87 H HN 0.750 nan 8.280 nan 0.000 0.543 88 E N 2.384 122.693 120.200 0.183 0.000 2.185 88 E HA 0.151 4.913 4.350 0.688 0.000 0.261 88 E C -0.562 176.220 176.600 0.303 0.000 0.879 88 E CA -0.834 55.593 56.400 0.044 0.000 0.756 88 E CB 0.617 30.227 29.700 -0.149 0.000 1.152 88 E HN 0.799 nan 8.360 nan 0.000 0.416 89 H N 3.036 122.263 119.070 0.261 0.000 2.626 89 H HA -0.198 4.769 4.556 0.686 0.000 0.317 89 H C -0.042 175.340 175.328 0.090 0.000 1.140 89 H CA 1.084 57.233 56.048 0.170 0.000 1.134 89 H CB -1.100 28.722 29.762 0.100 0.000 1.486 89 H HN 0.755 nan 8.280 nan 0.000 0.417 90 R N -2.451 118.134 120.500 0.140 0.000 3.776 90 R HA -0.182 4.570 4.340 0.688 0.000 0.312 90 R C -0.437 175.683 176.300 -0.299 0.000 1.181 90 R CA 0.957 56.744 56.100 -0.522 0.000 0.836 90 R CB -1.539 28.353 30.300 -0.679 0.000 1.324 90 R HN 0.277 nan 8.270 nan 0.000 0.501 91 L N 0.795 122.129 121.223 0.185 0.000 2.333 91 L HA 0.490 5.242 4.340 0.688 0.000 0.280 91 L C -2.216 174.887 176.870 0.388 0.000 1.004 91 L CA -2.403 52.592 54.840 0.260 0.000 0.820 91 L CB 1.853 44.098 42.059 0.310 0.000 1.247 91 L HN -0.280 nan 8.230 nan 0.000 0.416 92 P HA 0.154 nan 4.420 nan 0.000 0.271 92 P C -1.299 175.974 177.300 -0.044 0.000 1.216 92 P CA -0.024 63.114 63.100 0.064 0.000 0.771 92 P CB 0.437 32.013 31.700 -0.208 0.000 0.864 93 H N 0.081 119.076 119.070 -0.125 0.000 2.600 93 H HA 0.436 5.405 4.556 0.688 0.000 0.357 93 H C -0.512 174.697 175.328 -0.198 0.000 1.106 93 H CA -0.788 55.158 56.048 -0.170 0.000 1.193 93 H CB 1.142 30.827 29.762 -0.128 0.000 1.594 93 H HN 0.027 nan 8.280 nan 0.000 0.526 94 V N 4.373 124.195 119.914 -0.153 0.000 2.481 94 V HA 0.163 4.696 4.120 0.688 0.000 0.286 94 V C 0.247 176.240 176.094 -0.170 0.000 1.042 94 V CA -0.781 61.415 62.300 -0.174 0.000 0.928 94 V CB 1.174 32.873 31.823 -0.207 0.000 0.986 94 V HN 0.574 nan 8.190 nan 0.000 0.462 95 L N 6.108 127.224 121.223 -0.178 0.000 2.369 95 L HA 0.377 5.130 4.340 0.688 0.000 0.279 95 L C -0.339 176.422 176.870 -0.182 0.000 1.108 95 L CA 0.165 54.888 54.840 -0.194 0.000 0.852 95 L CB 0.192 42.103 42.059 -0.247 0.000 1.169 95 L HN 0.413 nan 8.230 nan 0.000 0.452 96 L N 4.769 125.907 121.223 -0.140 0.000 2.334 96 L HA 0.548 5.301 4.340 0.688 0.000 0.273 96 L C -0.322 176.527 176.870 -0.035 0.000 1.013 96 L CA -0.768 54.025 54.840 -0.078 0.000 0.816 96 L CB 2.248 44.300 42.059 -0.012 0.000 1.278 96 L HN 0.468 nan 8.230 nan 0.000 0.431 97 L N 2.492 123.677 121.223 -0.064 0.000 2.307 97 L HA 0.434 5.186 4.340 0.688 0.000 0.282 97 L C -0.185 176.711 176.870 0.042 0.000 1.051 97 L CA -0.156 54.640 54.840 -0.074 0.000 0.804 97 L CB 1.473 43.340 42.059 -0.320 0.000 1.197 97 L HN 0.586 nan 8.230 nan 0.000 0.431 98 Q N 2.789 122.639 119.800 0.084 0.000 2.333 98 Q HA 0.490 5.243 4.340 0.688 0.000 0.267 98 Q C -1.661 174.367 176.000 0.047 0.000 1.012 98 Q CA -0.904 54.848 55.803 -0.084 0.000 0.824 98 Q CB 2.194 30.794 28.738 -0.230 0.000 1.290 98 Q HN 0.405 nan 8.270 nan 0.000 0.449 99 L N 4.346 125.566 121.223 -0.005 0.000 2.305 99 L HA 0.601 5.354 4.340 0.688 0.000 0.284 99 L C 0.559 177.385 176.870 -0.072 0.000 1.013 99 L CA 1.355 56.175 54.840 -0.033 0.000 0.819 99 L CB 0.955 43.074 42.059 0.101 0.000 1.227 99 L HN 0.910 nan 8.230 nan 0.000 0.417 100 G N 3.795 112.536 108.800 -0.100 0.000 2.596 100 G HA2 -0.372 4.000 3.960 0.688 0.000 0.295 100 G HA3 -0.372 4.000 3.960 0.688 0.000 0.295 100 G C 0.562 175.399 174.900 -0.106 0.000 1.240 100 G CA 0.491 45.540 45.100 -0.085 0.000 0.985 100 G HN 0.693 nan 8.290 nan 0.000 0.555 101 T N -0.341 114.153 114.554 -0.100 0.000 3.001 101 T HA 0.296 5.059 4.350 0.688 0.000 0.251 101 T C 2.062 176.659 174.700 -0.172 0.000 1.040 101 T CA 1.782 63.810 62.100 -0.121 0.000 0.985 101 T CB 0.160 68.986 68.868 -0.070 0.000 1.011 101 T HN 1.241 nan 8.240 nan 0.000 0.509 102 T N -0.952 113.520 114.554 -0.137 0.000 3.001 102 T HA 0.389 5.152 4.350 0.688 0.000 0.251 102 T C -0.184 174.486 174.700 -0.051 0.000 1.040 102 T CA -0.368 61.678 62.100 -0.091 0.000 0.985 102 T CB -0.077 68.770 68.868 -0.034 0.000 1.011 102 T HN 0.218 nan 8.240 nan 0.000 0.509 103 F N 1.652 121.399 119.950 -0.338 0.000 2.539 103 F HA 0.672 5.665 4.527 0.777 0.000 0.318 103 F C -2.052 173.531 175.800 -0.361 0.000 1.135 103 F CA -2.898 54.954 58.000 -0.247 0.000 0.915 103 F CB 1.273 40.204 39.000 -0.115 0.000 1.176 103 F HN -0.058 nan 8.300 nan 0.000 0.440 104 F N 5.266 124.873 119.950 -0.572 0.000 2.443 104 F HA 0.594 5.745 4.527 1.039 0.000 0.335 104 F C -0.299 174.961 175.800 -0.900 0.000 1.104 104 F CA -0.653 57.033 58.000 -0.523 0.000 1.013 104 F CB 1.833 40.731 39.000 -0.170 0.000 1.136 104 F HN 0.427 nan 8.300 nan 0.000 0.470 105 K N 2.787 122.924 120.400 -0.439 0.000 2.508 105 K HA 0.690 5.422 4.320 0.688 0.000 0.260 105 K C -1.657 174.820 176.600 -0.207 0.000 0.949 105 K CA -0.883 55.183 56.287 -0.369 0.000 0.834 105 K CB 1.999 34.310 32.500 -0.315 0.000 1.365 105 K HN 0.580 nan 8.250 nan 0.000 0.437 106 L N 2.366 123.481 121.223 -0.179 0.000 2.417 106 L HA 0.316 5.069 4.340 0.688 0.000 0.268 106 L C -1.867 174.891 176.870 -0.187 0.000 1.158 106 L CA -2.106 52.630 54.840 -0.173 0.000 0.819 106 L CB 0.472 42.440 42.059 -0.152 0.000 1.112 106 L HN 0.557 nan 8.230 nan 0.000 0.458 107 P HA 0.170 nan 4.420 nan 0.000 0.267 107 P C -0.062 177.117 177.300 -0.202 0.000 1.205 107 P CA 0.340 63.296 63.100 -0.240 0.000 0.765 107 P CB 1.042 32.574 31.700 -0.281 0.000 0.828 108 G N 0.964 109.660 108.800 -0.173 0.000 2.368 108 G HA2 0.529 4.902 3.960 0.688 0.000 0.269 108 G HA3 0.529 4.902 3.960 0.688 0.000 0.269 108 G C -0.697 174.150 174.900 -0.087 0.000 1.291 108 G CA 0.334 45.355 45.100 -0.130 0.000 0.903 108 G HN 0.806 nan 8.290 nan 0.000 0.483 109 G N -1.306 107.459 108.800 -0.058 0.000 2.356 109 G HA2 0.475 4.848 3.960 0.688 0.000 0.266 109 G HA3 0.475 4.848 3.960 0.688 0.000 0.266 109 G C -1.522 173.365 174.900 -0.022 0.000 1.312 109 G CA -0.063 45.019 45.100 -0.031 0.000 0.922 109 G HN 0.813 nan 8.290 nan 0.000 0.480 110 E N 0.285 120.480 120.200 -0.009 0.000 2.227 110 E HA 0.528 5.291 4.350 0.688 0.000 0.282 110 E C -0.050 176.550 176.600 0.001 0.000 1.015 110 E CA -0.454 55.947 56.400 0.002 0.000 0.823 110 E CB 1.887 31.596 29.700 0.014 0.000 1.081 110 E HN 0.382 nan 8.360 nan 0.000 0.396 111 L N 2.956 124.183 121.223 0.005 0.000 2.417 111 L HA 0.143 4.895 4.340 0.688 0.000 0.268 111 L C 0.641 177.522 176.870 0.018 0.000 1.158 111 L CA -0.614 54.231 54.840 0.008 0.000 0.819 111 L CB 0.217 42.284 42.059 0.013 0.000 1.112 111 L HN 0.468 nan 8.230 nan 0.000 0.458 112 N N 1.983 120.692 118.700 0.016 0.000 2.444 112 N HA 0.213 5.366 4.740 0.688 0.000 0.255 112 N C -2.353 173.172 175.510 0.025 0.000 1.255 112 N CA -1.283 51.780 53.050 0.020 0.000 0.933 112 N CB 0.070 38.567 38.487 0.016 0.000 1.143 112 N HN 0.282 nan 8.380 nan 0.000 0.453 113 P HA 0.067 nan 4.420 nan 0.000 0.263 113 P C 0.857 178.174 177.300 0.028 0.000 1.195 113 P CA 0.700 63.818 63.100 0.030 0.000 0.762 113 P CB 0.250 31.964 31.700 0.024 0.000 0.799 114 G N 1.958 110.779 108.800 0.033 0.000 2.234 114 G HA2 -0.294 4.079 3.960 0.688 0.000 0.260 114 G HA3 -0.294 4.079 3.960 0.688 0.000 0.260 114 G C 0.310 175.227 174.900 0.029 0.000 0.987 114 G CA -0.091 45.028 45.100 0.032 0.000 0.625 114 G HN 0.608 nan 8.290 nan 0.000 0.532 115 E N 1.194 121.409 120.200 0.025 0.000 2.414 115 E HA 0.317 5.080 4.350 0.688 0.000 0.263 115 E C 0.253 176.863 176.600 0.018 0.000 1.000 115 E CA -0.049 56.361 56.400 0.017 0.000 0.914 115 E CB 0.230 29.936 29.700 0.010 0.000 0.948 115 E HN 0.343 nan 8.360 nan 0.000 0.444 116 D N 3.146 123.552 120.400 0.010 0.000 2.455 116 D HA -0.070 4.982 4.640 0.688 0.000 0.241 116 D C 0.760 177.053 176.300 -0.012 0.000 1.138 116 D CA 0.523 54.527 54.000 0.006 0.000 0.877 116 D CB 0.824 41.622 40.800 -0.003 0.000 1.187 116 D HN 0.437 nan 8.370 nan 0.000 0.451 117 E N 1.647 121.849 120.200 0.004 0.000 2.058 117 E HA -0.165 4.597 4.350 0.688 0.000 0.194 117 E C 1.944 178.445 176.600 -0.164 0.000 0.997 117 E CA 1.005 57.403 56.400 -0.002 0.000 0.801 117 E CB 0.110 29.896 29.700 0.143 0.000 0.746 117 E HN 0.379 nan 8.360 nan 0.000 0.450 118 V N 1.454 121.219 119.914 -0.249 0.000 2.379 118 V HA -0.185 4.348 4.120 0.688 0.000 0.245 118 V C 2.117 178.086 176.094 -0.209 0.000 1.044 118 V CA 1.473 63.543 62.300 -0.384 0.000 1.036 118 V CB -0.355 31.277 31.823 -0.319 0.000 0.664 118 V HN 0.171 nan 8.190 nan 0.000 0.453 119 E N 0.849 120.982 120.200 -0.112 0.000 2.072 119 E HA -0.131 4.632 4.350 0.688 0.000 0.191 119 E C 2.368 178.931 176.600 -0.062 0.000 0.985 119 E CA 1.452 57.816 56.400 -0.060 0.000 0.801 119 E CB -0.967 28.717 29.700 -0.027 0.000 0.750 119 E HN 0.562 nan 8.360 nan 0.000 0.452 120 G N 1.613 110.374 108.800 -0.066 0.000 2.476 120 G HA2 -0.268 4.105 3.960 0.688 0.000 0.218 120 G HA3 -0.268 4.105 3.960 0.688 0.000 0.218 120 G C 1.607 176.451 174.900 -0.094 0.000 1.164 120 G CA 1.034 46.099 45.100 -0.058 0.000 0.768 120 G HN 0.266 nan 8.290 nan 0.000 0.560 121 L N 0.812 121.946 121.223 -0.148 0.000 2.042 121 L HA -0.005 4.748 4.340 0.688 0.000 0.210 121 L C 2.743 179.462 176.870 -0.253 0.000 1.076 121 L CA 2.070 56.791 54.840 -0.199 0.000 0.749 121 L CB -0.631 41.267 42.059 -0.267 0.000 0.893 121 L HN 0.211 nan 8.230 nan 0.000 0.432 122 K N -0.836 119.442 120.400 -0.203 0.000 2.026 122 K HA -0.230 4.503 4.320 0.688 0.000 0.208 122 K C 2.231 178.795 176.600 -0.060 0.000 1.048 122 K CA 1.702 57.902 56.287 -0.144 0.000 0.929 122 K CB -0.351 32.194 32.500 0.074 0.000 0.713 122 K HN 0.318 nan 8.250 nan 0.000 0.439 123 R N 1.437 121.919 120.500 -0.030 0.000 2.094 123 R HA -0.182 4.571 4.340 0.688 0.000 0.239 123 R C 2.199 178.478 176.300 -0.035 0.000 1.137 123 R CA 1.634 57.733 56.100 -0.002 0.000 0.943 123 R CB -0.432 29.864 30.300 -0.007 0.000 0.850 123 R HN 0.108 nan 8.270 nan 0.000 0.433 124 L N 0.205 121.374 121.223 -0.090 0.000 2.046 124 L HA -0.197 4.556 4.340 0.688 0.000 0.208 124 L C 2.743 179.513 176.870 -0.166 0.000 1.077 124 L CA 0.977 55.754 54.840 -0.106 0.000 0.747 124 L CB -0.370 41.622 42.059 -0.111 0.000 0.896 124 L HN 0.287 nan 8.230 nan 0.000 0.432 125 M N -0.678 118.729 119.600 -0.323 0.000 2.080 125 M HA -0.192 4.700 4.480 0.688 0.000 0.260 125 M C 2.417 178.614 176.300 -0.171 0.000 1.068 125 M CA 1.999 56.962 55.300 -0.561 0.000 1.109 125 M CB -1.539 30.181 32.600 -1.468 0.000 1.342 125 M HN 0.215 nan 8.290 nan 0.000 0.405 126 T N 0.057 114.670 114.554 0.098 0.000 2.788 126 T HA -0.182 4.581 4.350 0.688 0.000 0.268 126 T C 1.750 176.554 174.700 0.173 0.000 1.044 126 T CA 1.700 64.016 62.100 0.359 0.000 1.139 126 T CB -0.195 68.873 68.868 0.333 0.000 0.867 126 T HN 0.527 nan 8.240 nan 0.000 0.454 127 E N 0.282 120.526 120.200 0.073 0.000 2.106 127 E HA -0.044 4.719 4.350 0.688 0.000 0.192 127 E C 2.083 178.700 176.600 0.029 0.000 0.984 127 E CA 0.799 57.225 56.400 0.044 0.000 0.806 127 E CB -0.151 29.559 29.700 0.016 0.000 0.750 127 E HN 0.508 nan 8.360 nan 0.000 0.458 128 I N -0.208 120.356 120.570 -0.010 0.000 3.427 128 I HA 0.028 4.611 4.170 0.688 0.000 0.288 128 I C 1.364 177.479 176.117 -0.004 0.000 1.249 128 I CA 0.343 61.614 61.300 -0.049 0.000 1.421 128 I CB 0.475 38.384 38.000 -0.152 0.000 1.086 128 I HN 0.166 nan 8.210 nan 0.000 0.448 129 L N -0.514 120.765 121.223 0.094 0.000 3.327 129 L HA 0.352 5.104 4.340 0.688 0.000 0.299 129 L C 1.064 178.156 176.870 0.370 0.000 1.201 129 L CA -0.224 54.753 54.840 0.229 0.000 1.059 129 L CB 0.390 42.594 42.059 0.242 0.000 1.488 129 L HN 0.110 nan 8.230 nan 0.000 0.609 130 G N 2.153 111.148 108.800 0.325 0.000 2.305 130 G HA2 0.045 4.418 3.960 0.688 0.000 0.243 130 G HA3 0.045 4.418 3.960 0.688 0.000 0.243 130 G C 0.335 175.310 174.900 0.127 0.000 1.288 130 G CA -0.177 45.080 45.100 0.261 0.000 0.901 130 G HN 0.339 nan 8.290 nan 0.000 0.516 131 R N 2.411 122.931 120.500 0.032 0.000 2.522 131 R HA 0.041 4.794 4.340 0.688 0.000 0.284 131 R C -0.139 176.152 176.300 -0.014 0.000 1.032 131 R CA 0.006 56.093 56.100 -0.023 0.000 1.049 131 R CB 0.743 30.970 30.300 -0.122 0.000 0.956 131 R HN 0.575 nan 8.270 nan 0.000 0.422 132 Q N 2.061 121.860 119.800 -0.001 0.000 2.639 132 Q HA -0.024 4.728 4.340 0.688 0.000 0.301 132 Q C -0.549 175.439 176.000 -0.019 0.000 1.029 132 Q CA 0.021 55.823 55.803 -0.002 0.000 0.936 132 Q CB 0.406 29.150 28.738 0.010 0.000 1.354 132 Q HN 0.691 nan 8.270 nan 0.000 0.417 133 D N -0.421 119.955 120.400 -0.039 0.000 2.323 133 D HA 0.067 5.119 4.640 0.688 0.000 0.218 133 D C 1.280 177.551 176.300 -0.049 0.000 0.973 133 D CA 1.266 55.235 54.000 -0.052 0.000 0.890 133 D CB 0.475 41.226 40.800 -0.081 0.000 1.011 133 D HN 0.455 nan 8.370 nan 0.000 0.499 134 G N -0.320 108.450 108.800 -0.049 0.000 2.176 134 G HA2 -0.221 4.152 3.960 0.688 0.000 0.232 134 G HA3 -0.221 4.152 3.960 0.688 0.000 0.232 134 G C 0.113 174.976 174.900 -0.061 0.000 0.986 134 G CA 0.315 45.387 45.100 -0.046 0.000 0.643 134 G HN 0.281 nan 8.290 nan 0.000 0.522 135 V N 2.634 122.499 119.914 -0.081 0.000 2.509 135 V HA 0.494 5.026 4.120 0.688 0.000 0.284 135 V C 1.339 177.361 176.094 -0.121 0.000 1.047 135 V CA -0.881 61.358 62.300 -0.102 0.000 0.952 135 V CB 1.641 33.390 31.823 -0.124 0.000 0.988 135 V HN 0.328 nan 8.190 nan 0.000 0.469 136 L N 3.996 125.147 121.223 -0.120 0.000 2.584 136 L HA 0.107 4.859 4.340 0.688 0.000 0.272 136 L C 0.390 177.137 176.870 -0.204 0.000 1.195 136 L CA 0.394 55.154 54.840 -0.134 0.000 0.920 136 L CB -0.159 41.831 42.059 -0.116 0.000 1.173 136 L HN 0.738 nan 8.230 nan 0.000 0.489 137 Q N 3.760 123.419 119.800 -0.235 0.000 2.360 137 Q HA 0.210 4.962 4.340 0.688 0.000 0.254 137 Q C -1.179 174.526 176.000 -0.491 0.000 0.975 137 Q CA -0.272 55.285 55.803 -0.411 0.000 0.912 137 Q CB 0.972 29.475 28.738 -0.393 0.000 1.212 137 Q HN 0.455 nan 8.270 nan 0.000 0.452 138 D N 4.355 124.441 120.400 -0.524 0.000 2.308 138 D HA 0.191 5.244 4.640 0.688 0.000 0.242 138 D C -1.065 174.961 176.300 -0.458 0.000 1.059 138 D CA -0.251 53.520 54.000 -0.382 0.000 0.830 138 D CB 0.809 41.494 40.800 -0.192 0.000 1.161 138 D HN 0.521 nan 8.370 nan 0.000 0.494 139 W N 1.439 122.734 121.300 -0.009 0.000 2.433 139 W HA 0.391 5.467 4.660 0.693 0.000 0.315 139 W C -0.108 176.408 176.519 -0.006 0.000 1.087 139 W CA -0.904 56.442 57.345 0.002 0.000 1.205 139 W CB 1.232 30.688 29.460 -0.008 0.000 1.288 139 W HN -0.010 nan 8.180 nan 0.000 0.504 140 V N 5.833 125.889 119.914 0.237 0.000 2.333 140 V HA 0.333 4.866 4.120 0.688 0.000 0.274 140 V C -0.089 176.085 176.094 0.133 0.000 1.028 140 V CA -0.633 61.754 62.300 0.144 0.000 0.851 140 V CB 0.209 32.100 31.823 0.113 0.000 1.000 140 V HN 0.410 nan 8.190 nan 0.000 0.456 141 I N 4.190 124.808 120.570 0.081 0.000 2.537 141 I HA 0.425 5.008 4.170 0.688 0.000 0.276 141 I C -0.205 175.935 176.117 0.038 0.000 1.063 141 I CA -0.082 61.237 61.300 0.032 0.000 1.144 141 I CB 1.390 39.328 38.000 -0.104 0.000 1.252 141 I HN 0.454 nan 8.210 nan 0.000 0.480 142 D N 2.849 123.312 120.400 0.105 0.000 2.469 142 D HA 0.159 5.212 4.640 0.688 0.000 0.213 142 D C -0.407 176.007 176.300 0.190 0.000 1.135 142 D CA 0.315 54.390 54.000 0.124 0.000 0.834 142 D CB 0.902 41.768 40.800 0.110 0.000 1.009 142 D HN 0.466 nan 8.370 nan 0.000 0.507 143 D N 0.106 120.660 120.400 0.256 0.000 2.757 143 D HA 0.192 5.245 4.640 0.688 0.000 0.249 143 D C -0.952 175.552 176.300 0.340 0.000 1.168 143 D CA -0.479 53.696 54.000 0.291 0.000 0.870 143 D CB 2.212 43.198 40.800 0.311 0.000 1.411 143 D HN -0.106 nan 8.370 nan 0.000 0.525 144 C N 3.911 123.339 119.300 0.215 0.000 2.415 144 C HA 0.448 5.321 4.460 0.688 0.000 0.369 144 C C 1.576 176.575 174.990 0.015 0.000 1.279 144 C CA -0.443 58.542 59.018 -0.055 0.000 1.886 144 C CB -1.319 26.341 27.740 -0.134 0.000 2.468 144 C HN 0.800 nan 8.230 nan 0.000 0.553 145 I N 3.928 124.483 120.570 -0.024 0.000 3.854 145 I HA 0.531 5.113 4.170 0.688 0.000 0.312 145 I C 0.812 176.951 176.117 0.037 0.000 1.273 145 I CA 0.444 61.794 61.300 0.083 0.000 1.298 145 I CB -0.121 37.975 38.000 0.160 0.000 1.071 145 I HN 0.742 nan 8.210 nan 0.000 0.428 146 G N 0.776 109.551 108.800 -0.042 0.000 2.356 146 G HA2 0.306 4.679 3.960 0.688 0.000 0.294 146 G HA3 0.306 4.679 3.960 0.688 0.000 0.294 146 G C -2.188 172.654 174.900 -0.096 0.000 1.423 146 G CA -0.742 44.339 45.100 -0.031 0.000 0.806 146 G HN 0.076 nan 8.290 nan 0.000 0.527 147 N N -0.663 117.923 118.700 -0.191 0.000 2.225 147 N HA 0.588 5.741 4.740 0.688 0.000 0.298 147 N C -1.730 173.399 175.510 -0.633 0.000 1.076 147 N CA -0.291 52.522 53.050 -0.394 0.000 0.792 147 N CB 2.494 40.650 38.487 -0.552 0.000 1.498 147 N HN 0.490 nan 8.380 nan 0.000 0.474 148 W N 0.963 121.930 121.300 -0.555 0.000 2.883 148 W HA 0.518 5.616 4.660 0.731 0.000 0.335 148 W C -0.689 175.621 176.519 -0.348 0.000 1.083 148 W CA -0.560 56.612 57.345 -0.290 0.000 1.233 148 W CB 1.555 30.922 29.460 -0.156 0.000 1.412 148 W HN 0.234 nan 8.180 nan 0.000 0.490 149 W N 3.025 124.458 121.300 0.223 0.000 2.702 149 W HA 0.459 5.535 4.660 0.693 0.000 0.331 149 W C -0.166 176.448 176.519 0.159 0.000 1.049 149 W CA -1.277 56.164 57.345 0.161 0.000 1.230 149 W CB 2.072 31.564 29.460 0.054 0.000 1.408 149 W HN 0.100 nan 8.180 nan 0.000 0.492 150 R N 5.207 125.894 120.500 0.312 0.000 2.215 150 R HA 0.206 4.959 4.340 0.688 0.000 0.337 150 R C -1.524 174.858 176.300 0.136 0.000 1.010 150 R CA -1.381 54.839 56.100 0.200 0.000 0.871 150 R CB 1.348 31.735 30.300 0.144 0.000 1.134 150 R HN 0.080 nan 8.270 nan 0.000 0.477 151 P HA -0.036 nan 4.420 nan 0.000 0.222 151 P C -0.611 176.618 177.300 -0.120 0.000 1.153 151 P CA 0.770 63.889 63.100 0.032 0.000 0.798 151 P CB 0.406 32.152 31.700 0.077 0.000 0.796 152 N N -0.764 117.862 118.700 -0.122 0.000 2.701 152 N HA 0.235 5.387 4.740 0.688 0.000 0.290 152 N C -0.282 175.050 175.510 -0.296 0.000 1.338 152 N CA -0.681 52.211 53.050 -0.263 0.000 0.799 152 N CB 0.395 38.817 38.487 -0.108 0.000 1.491 152 N HN -0.184 nan 8.380 nan 0.000 0.540 153 F N 0.883 120.810 119.950 -0.038 0.000 2.818 153 F HA 0.188 5.126 4.527 0.686 0.000 0.303 153 F C 0.600 176.247 175.800 -0.255 0.000 1.250 153 F CA 0.259 58.279 58.000 0.034 0.000 1.409 153 F CB -0.377 38.652 39.000 0.049 0.000 1.183 153 F HN -0.019 nan 8.300 nan 0.000 0.534 154 E N -0.728 119.363 120.200 -0.183 0.000 2.392 154 E HA 0.299 5.061 4.350 0.688 0.000 0.269 154 E C -1.970 174.536 176.600 -0.156 0.000 0.924 154 E CA -2.073 54.015 56.400 -0.519 0.000 0.784 154 E CB 1.058 30.609 29.700 -0.248 0.000 1.292 154 E HN -0.119 nan 8.360 nan 0.000 0.447 155 P HA -0.037 nan 4.420 nan 0.000 0.216 155 P C -2.056 175.272 177.300 0.046 0.000 1.150 155 P CA 1.076 64.268 63.100 0.152 0.000 0.837 155 P CB -0.999 30.765 31.700 0.106 0.000 0.786 156 P HA 0.053 nan 4.420 nan 0.000 0.264 156 P C -0.479 176.701 177.300 -0.199 0.000 1.193 156 P CA 0.850 63.870 63.100 -0.133 0.000 0.763 156 P CB 0.209 31.865 31.700 -0.072 0.000 0.810 157 Q N 1.677 121.272 119.800 -0.342 0.000 2.394 157 Q HA 0.577 5.329 4.340 0.688 0.000 0.273 157 Q C -1.178 174.641 176.000 -0.301 0.000 1.089 157 Q CA -0.593 55.111 55.803 -0.166 0.000 0.812 157 Q CB 1.943 30.718 28.738 0.060 0.000 1.353 157 Q HN 0.396 nan 8.270 nan 0.000 0.438 158 Y N 0.295 120.749 120.300 0.256 0.000 2.462 158 Y HA 0.331 5.299 4.550 0.698 0.000 0.346 158 Y C -1.846 173.817 175.900 -0.395 0.000 0.976 158 Y CA -2.472 55.532 58.100 -0.161 0.000 1.044 158 Y CB 1.573 39.617 38.460 -0.693 0.000 1.230 158 Y HN 0.501 nan 8.280 nan 0.000 0.455 159 P HA -0.011 nan 4.420 nan 0.000 0.263 159 P C -1.349 175.931 177.300 -0.033 0.000 1.386 159 P CA 0.810 63.350 63.100 -0.934 0.000 0.797 159 P CB -0.489 30.609 31.700 -1.003 0.000 1.381 160 Y N -3.485 116.951 120.300 0.226 0.000 2.677 160 Y HA 0.505 5.469 4.550 0.690 0.000 0.334 160 Y C -0.724 175.085 175.900 -0.151 0.000 1.196 160 Y CA -1.826 56.283 58.100 0.014 0.000 1.059 160 Y CB 0.317 38.718 38.460 -0.098 0.000 1.315 160 Y HN -0.375 nan 8.280 nan 0.000 0.455 161 I N 3.847 124.147 120.570 -0.451 0.000 2.322 161 I HA 0.295 4.878 4.170 0.688 0.000 0.292 161 I C -2.197 173.863 176.117 -0.095 0.000 1.060 161 I CA -1.637 59.386 61.300 -0.461 0.000 1.309 161 I CB 0.571 38.116 38.000 -0.758 0.000 1.415 161 I HN 0.393 nan 8.210 nan 0.000 0.492 162 P HA 0.087 nan 4.420 nan 0.000 0.271 162 P C -0.296 176.925 177.300 -0.132 0.000 1.233 162 P CA -0.407 62.690 63.100 -0.004 0.000 0.789 162 P CB 0.525 32.143 31.700 -0.136 0.000 0.951 163 A N 1.741 124.439 122.820 -0.204 0.000 2.531 163 A HA 0.058 4.790 4.320 0.688 0.000 0.236 163 A C 0.530 177.909 177.584 -0.342 0.000 1.062 163 A CA 0.363 52.139 52.037 -0.435 0.000 0.760 163 A CB -0.865 17.764 19.000 -0.619 0.000 0.995 163 A HN 0.842 nan 8.150 nan 0.000 0.501 164 H N -0.737 118.294 119.070 -0.066 0.000 3.415 164 H HA -0.140 4.828 4.556 0.688 0.000 0.213 164 H C -0.238 175.059 175.328 -0.051 0.000 1.091 164 H CA 1.154 57.170 56.048 -0.052 0.000 1.182 164 H CB -1.739 27.996 29.762 -0.045 0.000 1.160 164 H HN 0.558 nan 8.280 nan 0.000 0.319 165 I N 2.829 123.393 120.570 -0.010 0.000 2.307 165 I HA 0.091 4.674 4.170 0.688 0.000 0.287 165 I C 1.735 177.827 176.117 -0.042 0.000 1.054 165 I CA 0.588 61.873 61.300 -0.024 0.000 1.218 165 I CB 1.113 39.085 38.000 -0.047 0.000 1.398 165 I HN 0.173 nan 8.210 nan 0.000 0.475 166 T N 1.684 116.234 114.554 -0.006 0.000 3.037 166 T HA 0.168 4.931 4.350 0.688 0.000 0.252 166 T C 0.885 175.606 174.700 0.036 0.000 1.073 166 T CA 0.236 62.337 62.100 0.000 0.000 1.091 166 T CB 0.384 69.263 68.868 0.019 0.000 0.935 166 T HN 0.241 nan 8.240 nan 0.000 0.488 167 K N 2.738 123.171 120.400 0.055 0.000 2.682 167 K HA 0.374 5.107 4.320 0.688 0.000 0.189 167 K C -3.005 173.635 176.600 0.066 0.000 1.062 167 K CA -1.999 54.365 56.287 0.128 0.000 0.997 167 K CB 1.281 33.904 32.500 0.206 0.000 1.405 167 K HN 0.290 nan 8.250 nan 0.000 0.588 168 P HA 0.064 nan 4.420 nan 0.000 0.268 168 P C 0.647 177.977 177.300 0.049 0.000 1.208 168 P CA -0.219 62.924 63.100 0.072 0.000 0.777 168 P CB 0.870 32.701 31.700 0.218 0.000 0.875 169 K N 0.408 120.744 120.400 -0.107 0.000 2.314 169 K HA 0.077 4.809 4.320 0.688 0.000 0.198 169 K C 0.580 177.250 176.600 0.117 0.000 1.045 169 K CA 0.844 56.999 56.287 -0.220 0.000 0.988 169 K CB 0.337 32.520 32.500 -0.528 0.000 0.783 169 K HN 0.600 nan 8.250 nan 0.000 0.484 170 E N -0.090 120.211 120.200 0.169 0.000 2.363 170 E HA 0.135 4.898 4.350 0.688 0.000 0.281 170 E C -1.704 175.043 176.600 0.245 0.000 0.953 170 E CA -0.487 56.033 56.400 0.199 0.000 0.778 170 E CB 1.465 31.250 29.700 0.143 0.000 1.220 170 E HN 0.191 nan 8.360 nan 0.000 0.431 171 H N 4.170 123.276 119.070 0.060 0.000 2.539 171 H HA 0.388 5.356 4.556 0.687 0.000 0.332 171 H C -1.250 173.978 175.328 -0.167 0.000 1.031 171 H CA -0.842 55.114 56.048 -0.154 0.000 1.206 171 H CB 1.401 31.133 29.762 -0.049 0.000 1.446 171 H HN 0.342 nan 8.280 nan 0.000 0.496 172 K N 5.253 125.522 120.400 -0.218 0.000 2.244 172 K HA 0.293 5.026 4.320 0.688 0.000 0.260 172 K C -1.305 175.070 176.600 -0.374 0.000 0.951 172 K CA -0.839 55.294 56.287 -0.256 0.000 0.826 172 K CB 1.324 33.775 32.500 -0.083 0.000 1.108 172 K HN 0.518 nan 8.250 nan 0.000 0.433 173 K N 4.178 124.348 120.400 -0.383 0.000 2.270 173 K HA 0.373 5.106 4.320 0.688 0.000 0.255 173 K C -1.415 174.993 176.600 -0.321 0.000 0.936 173 K CA -0.814 55.236 56.287 -0.395 0.000 0.809 173 K CB 0.968 33.197 32.500 -0.451 0.000 1.131 173 K HN 0.355 nan 8.250 nan 0.000 0.427 174 L N 4.686 125.686 121.223 -0.372 0.000 2.317 174 L HA 0.541 5.293 4.340 0.688 0.000 0.281 174 L C -1.139 175.467 176.870 -0.441 0.000 1.024 174 L CA -0.084 54.612 54.840 -0.241 0.000 0.810 174 L CB 0.880 42.900 42.059 -0.064 0.000 1.240 174 L HN 0.538 nan 8.230 nan 0.000 0.427 175 F N 3.002 122.941 119.950 -0.018 0.000 2.565 175 F HA 0.496 5.434 4.527 0.686 0.000 0.313 175 F C -0.273 175.513 175.800 -0.024 0.000 1.091 175 F CA -0.966 57.030 58.000 -0.006 0.000 0.915 175 F CB 1.816 40.801 39.000 -0.025 0.000 1.208 175 F HN 0.151 nan 8.300 nan 0.000 0.453 176 L N 3.896 125.226 121.223 0.177 0.000 2.313 176 L HA 0.561 5.314 4.340 0.688 0.000 0.282 176 L C -0.885 176.026 176.870 0.069 0.000 1.092 176 L CA -0.223 54.641 54.840 0.041 0.000 0.831 176 L CB 0.664 42.662 42.059 -0.101 0.000 1.159 176 L HN 0.362 nan 8.230 nan 0.000 0.442 177 V N 5.919 125.855 119.914 0.036 0.000 2.350 177 V HA 0.339 4.872 4.120 0.688 0.000 0.276 177 V C 0.080 176.233 176.094 0.098 0.000 1.028 177 V CA -0.594 61.752 62.300 0.076 0.000 0.860 177 V CB 1.047 32.898 31.823 0.048 0.000 0.990 177 V HN 0.757 nan 8.190 nan 0.000 0.453 178 Q N 4.661 124.538 119.800 0.128 0.000 2.295 178 Q HA 0.489 5.241 4.340 0.688 0.000 0.259 178 Q C -0.739 175.380 176.000 0.199 0.000 0.976 178 Q CA -0.127 55.761 55.803 0.141 0.000 0.923 178 Q CB 1.345 30.161 28.738 0.131 0.000 1.185 178 Q HN 0.613 nan 8.270 nan 0.000 0.410 179 L N 2.522 123.883 121.223 0.230 0.000 2.357 179 L HA 0.219 4.971 4.340 0.688 0.000 0.273 179 L C 0.616 177.657 176.870 0.285 0.000 1.080 179 L CA -0.877 54.132 54.840 0.281 0.000 0.803 179 L CB 0.831 43.058 42.059 0.280 0.000 1.174 179 L HN 0.483 nan 8.230 nan 0.000 0.443 180 Q N 1.206 121.098 119.800 0.153 0.000 2.500 180 Q HA -0.031 4.722 4.340 0.688 0.000 0.215 180 Q C 0.869 176.672 176.000 -0.329 0.000 1.062 180 Q CA 0.048 55.828 55.803 -0.038 0.000 0.996 180 Q CB 0.624 29.294 28.738 -0.114 0.000 1.239 180 Q HN 0.620 nan 8.270 nan 0.000 0.578 181 E N 0.296 120.042 120.200 -0.757 0.000 2.153 181 E HA -0.136 4.627 4.350 0.688 0.000 0.194 181 E C -0.469 175.600 176.600 -0.886 0.000 0.988 181 E CA 1.171 56.742 56.400 -1.383 0.000 0.811 181 E CB 0.404 29.595 29.700 -0.849 0.000 0.746 181 E HN 0.262 nan 8.360 nan 0.000 0.466 182 K N -0.850 119.205 120.400 -0.576 0.000 2.502 182 K HA 0.686 5.418 4.320 0.688 0.000 0.257 182 K C -1.587 174.812 176.600 -0.335 0.000 0.938 182 K CA -0.486 55.474 56.287 -0.546 0.000 0.819 182 K CB 2.398 34.654 32.500 -0.407 0.000 1.333 182 K HN 0.074 nan 8.250 nan 0.000 0.434 183 A N 1.971 124.627 122.820 -0.273 0.000 2.608 183 A HA 0.598 5.331 4.320 0.688 0.000 0.292 183 A C -2.093 175.175 177.584 -0.526 0.000 1.066 183 A CA -0.705 51.115 52.037 -0.363 0.000 0.676 183 A CB 1.235 20.001 19.000 -0.390 0.000 1.277 183 A HN 0.638 nan 8.150 nan 0.000 0.413 184 L N 1.031 121.853 121.223 -0.669 0.000 2.322 184 L HA 0.861 5.614 4.340 0.688 0.000 0.281 184 L C -1.774 174.639 176.870 -0.762 0.000 1.014 184 L CA -0.653 53.846 54.840 -0.568 0.000 0.815 184 L CB 1.114 42.981 42.059 -0.320 0.000 1.247 184 L HN 0.664 nan 8.230 nan 0.000 0.421 185 F N 3.335 123.187 119.950 -0.163 0.000 2.540 185 F HA 0.690 5.638 4.527 0.701 0.000 0.317 185 F C 0.233 176.067 175.800 0.057 0.000 1.104 185 F CA -0.642 57.354 58.000 -0.008 0.000 0.913 185 F CB 1.993 41.043 39.000 0.084 0.000 1.170 185 F HN 0.432 nan 8.300 nan 0.000 0.450 186 A N 2.578 125.549 122.820 0.251 0.000 2.303 186 A HA 0.778 5.510 4.320 0.688 0.000 0.320 186 A C -1.133 176.559 177.584 0.181 0.000 1.192 186 A CA -0.683 51.461 52.037 0.180 0.000 0.821 186 A CB 0.765 19.828 19.000 0.105 0.000 1.188 186 A HN 0.552 nan 8.150 nan 0.000 0.492 187 V N 4.443 124.454 119.914 0.162 0.000 2.427 187 V HA 0.314 4.846 4.120 0.688 0.000 0.286 187 V C -2.288 173.867 176.094 0.101 0.000 1.034 187 V CA -1.859 60.513 62.300 0.119 0.000 0.893 187 V CB 1.370 33.262 31.823 0.115 0.000 0.982 187 V HN 0.756 nan 8.190 nan 0.000 0.452 188 P HA -0.017 nan 4.420 nan 0.000 0.262 188 P C 0.842 178.198 177.300 0.093 0.000 1.182 188 P CA 0.150 63.310 63.100 0.101 0.000 0.761 188 P CB 0.472 32.283 31.700 0.184 0.000 0.795 189 K N 4.788 125.202 120.400 0.023 0.000 2.160 189 K HA -0.251 4.482 4.320 0.688 0.000 0.206 189 K C 1.100 177.689 176.600 -0.019 0.000 1.047 189 K CA 1.905 58.197 56.287 0.007 0.000 0.930 189 K CB -0.247 32.248 32.500 -0.009 0.000 0.720 189 K HN 0.459 nan 8.250 nan 0.000 0.450 190 N N -0.613 118.035 118.700 -0.086 0.000 2.467 190 N HA -0.110 5.043 4.740 0.688 0.000 0.184 190 N C -0.263 175.109 175.510 -0.231 0.000 1.106 190 N CA 0.445 53.391 53.050 -0.174 0.000 0.892 190 N CB -0.212 38.099 38.487 -0.293 0.000 0.969 190 N HN 0.157 nan 8.380 nan 0.000 0.454 191 Y N 0.341 120.612 120.300 -0.049 0.000 2.457 191 Y HA 0.438 5.394 4.550 0.677 0.000 0.333 191 Y C 0.654 176.532 175.900 -0.036 0.000 1.119 191 Y CA -0.877 57.199 58.100 -0.040 0.000 1.143 191 Y CB 1.388 39.823 38.460 -0.041 0.000 1.230 191 Y HN -0.310 nan 8.280 nan 0.000 0.469 192 K N 1.892 122.379 120.400 0.146 0.000 2.156 192 K HA 0.483 5.216 4.320 0.688 0.000 0.250 192 K C -1.455 175.173 176.600 0.047 0.000 0.955 192 K CA -0.975 55.352 56.287 0.067 0.000 0.855 192 K CB 2.360 34.876 32.500 0.027 0.000 1.101 192 K HN 0.490 nan 8.250 nan 0.000 0.434 193 L N 1.499 122.712 121.223 -0.016 0.000 2.317 193 L HA 0.475 5.228 4.340 0.688 0.000 0.281 193 L C -1.168 175.643 176.870 -0.100 0.000 1.024 193 L CA -0.641 54.149 54.840 -0.084 0.000 0.810 193 L CB 1.851 43.812 42.059 -0.164 0.000 1.240 193 L HN 0.278 nan 8.230 nan 0.000 0.427 194 V N 3.839 123.706 119.914 -0.078 0.000 2.686 194 V HA 0.745 5.277 4.120 0.688 0.000 0.306 194 V C -0.373 175.659 176.094 -0.102 0.000 1.065 194 V CA -0.661 61.612 62.300 -0.045 0.000 0.894 194 V CB 1.799 33.682 31.823 0.100 0.000 1.004 194 V HN 0.905 nan 8.190 nan 0.000 0.424 195 A N 3.651 126.410 122.820 -0.102 0.000 2.260 195 A HA 0.842 5.575 4.320 0.688 0.000 0.312 195 A C 0.224 177.816 177.584 0.012 0.000 1.321 195 A CA -0.132 51.867 52.037 -0.064 0.000 0.928 195 A CB 0.579 19.530 19.000 -0.083 0.000 1.158 195 A HN 1.328 nan 8.150 nan 0.000 0.542 196 A N 5.621 128.369 122.820 -0.120 0.000 2.249 196 A HA 0.736 5.469 4.320 0.688 0.000 0.314 196 A C -2.530 174.763 177.584 -0.485 0.000 1.290 196 A CA -1.829 50.039 52.037 -0.282 0.000 0.893 196 A CB 0.167 18.893 19.000 -0.457 0.000 1.165 196 A HN 0.608 nan 8.150 nan 0.000 0.530 197 P HA 0.021 nan 4.420 nan 0.000 0.267 197 P C 0.886 177.635 177.300 -0.918 0.000 1.200 197 P CA -0.033 62.299 63.100 -1.280 0.000 0.772 197 P CB 0.696 31.393 31.700 -1.673 0.000 0.855 198 L N 2.125 122.952 121.223 -0.660 0.000 2.083 198 L HA -0.201 4.551 4.340 0.688 0.000 0.209 198 L C 2.493 179.221 176.870 -0.236 0.000 1.083 198 L CA 1.700 56.333 54.840 -0.346 0.000 0.752 198 L CB -0.941 41.023 42.059 -0.157 0.000 0.899 198 L HN 0.388 nan 8.230 nan 0.000 0.433 199 F N -0.014 119.879 119.950 -0.095 0.000 2.216 199 F HA -0.156 4.795 4.527 0.706 0.000 0.300 199 F C 2.417 178.217 175.800 0.001 0.000 1.085 199 F CA 1.078 59.071 58.000 -0.012 0.000 1.326 199 F CB -0.731 38.260 39.000 -0.014 0.000 1.027 199 F HN -0.019 nan 8.300 nan 0.000 0.497 200 E N 1.949 121.948 120.200 -0.335 0.000 2.031 200 E HA -0.182 4.581 4.350 0.688 0.000 0.193 200 E C 2.009 178.516 176.600 -0.156 0.000 0.994 200 E CA 1.989 58.296 56.400 -0.156 0.000 0.800 200 E CB -0.721 28.789 29.700 -0.318 0.000 0.752 200 E HN 0.557 nan 8.360 nan 0.000 0.447 201 L N -0.502 120.489 121.223 -0.386 0.000 2.043 201 L HA -0.206 4.547 4.340 0.688 0.000 0.212 201 L C 2.526 179.356 176.870 -0.068 0.000 1.075 201 L CA 1.830 56.420 54.840 -0.417 0.000 0.752 201 L CB -0.679 41.115 42.059 -0.441 0.000 0.891 201 L HN 0.271 nan 8.230 nan 0.000 0.432 202 Y N 0.697 120.946 120.300 -0.085 0.000 2.206 202 Y HA -0.165 4.794 4.550 0.682 0.000 0.292 202 Y C 2.352 178.281 175.900 0.048 0.000 1.123 202 Y CA 1.416 59.518 58.100 0.003 0.000 1.142 202 Y CB 0.038 38.514 38.460 0.026 0.000 1.006 202 Y HN 0.133 nan 8.280 nan 0.000 0.518 203 D N -0.306 120.194 120.400 0.167 0.000 2.224 203 D HA -0.110 4.943 4.640 0.688 0.000 0.205 203 D C 0.382 176.715 176.300 0.055 0.000 0.965 203 D CA 1.052 55.119 54.000 0.112 0.000 0.852 203 D CB -0.204 40.714 40.800 0.196 0.000 0.947 203 D HN 0.198 nan 8.370 nan 0.000 0.494 204 N N -0.148 118.603 118.700 0.086 0.000 2.735 204 N HA 0.248 5.400 4.740 0.688 0.000 0.312 204 N C 0.634 176.229 175.510 0.141 0.000 1.843 204 N CA -0.205 52.909 53.050 0.106 0.000 0.945 204 N CB 0.370 38.953 38.487 0.159 0.000 1.299 204 N HN -0.143 nan 8.380 nan 0.000 0.489 205 A N 1.136 123.985 122.820 0.048 0.000 1.892 205 A HA -0.057 4.676 4.320 0.688 0.000 0.218 205 A C -0.427 177.198 177.584 0.069 0.000 1.188 205 A CA 1.400 53.470 52.037 0.054 0.000 0.631 205 A CB -1.240 17.735 19.000 -0.041 0.000 0.822 205 A HN 0.409 nan 8.150 nan 0.000 0.447 206 P HA -0.128 nan 4.420 nan 0.000 0.217 206 P C 1.495 178.773 177.300 -0.036 0.000 1.148 206 P CA 1.715 64.816 63.100 0.001 0.000 0.828 206 P CB -0.366 31.331 31.700 -0.005 0.000 0.783 207 G N -2.786 105.952 108.800 -0.103 0.000 2.679 207 G HA2 -0.179 4.194 3.960 0.688 0.000 0.212 207 G HA3 -0.179 4.194 3.960 0.688 0.000 0.212 207 G C 0.549 175.102 174.900 -0.578 0.000 1.137 207 G CA 0.421 45.314 45.100 -0.345 0.000 0.787 207 G HN 0.296 nan 8.290 nan 0.000 0.534 208 Y N -0.402 119.879 120.300 -0.032 0.000 2.527 208 Y HA 0.413 4.651 4.550 -0.519 0.000 0.247 208 Y C 1.488 177.350 175.900 -0.063 0.000 1.138 208 Y CA -0.325 57.729 58.100 -0.078 0.000 1.228 208 Y CB 0.758 39.085 38.460 -0.221 0.000 1.252 208 Y HN 0.331 nan 8.280 nan 0.000 0.531 209 G N 1.231 110.062 108.800 0.051 0.000 2.795 209 G HA2 -0.206 4.166 3.960 0.688 0.000 0.664 209 G HA3 -0.206 4.166 3.960 0.688 0.000 0.664 209 G C -2.269 172.595 174.900 -0.059 0.000 1.381 209 G CA -0.538 44.554 45.100 -0.013 0.000 0.853 209 G HN 0.032 nan 8.290 nan 0.000 0.545 210 P HA 0.133 nan 4.420 nan 0.000 0.225 210 P C 1.938 179.050 177.300 -0.314 0.000 1.156 210 P CA 0.870 63.892 63.100 -0.129 0.000 0.787 210 P CB 0.165 31.806 31.700 -0.097 0.000 0.802 211 I N -1.010 119.199 120.570 -0.602 0.000 2.260 211 I HA -0.117 4.466 4.170 0.688 0.000 0.237 211 I C 2.283 178.229 176.117 -0.284 0.000 1.075 211 I CA 1.014 61.848 61.300 -0.776 0.000 1.376 211 I CB -0.507 36.907 38.000 -0.977 0.000 1.107 211 I HN -0.220 nan 8.210 nan 0.000 0.420 212 I N 0.933 121.370 120.570 -0.221 0.000 2.264 212 I HA -0.286 4.296 4.170 0.688 0.000 0.248 212 I C 2.623 178.670 176.117 -0.117 0.000 1.111 212 I CA 1.718 62.926 61.300 -0.152 0.000 1.382 212 I CB -0.411 37.508 38.000 -0.136 0.000 1.060 212 I HN 0.320 nan 8.210 nan 0.000 0.418 213 S N -0.193 115.474 115.700 -0.055 0.000 2.515 213 S HA -0.080 4.802 4.470 0.688 0.000 0.231 213 S C 1.735 176.360 174.600 0.041 0.000 0.987 213 S CA 0.824 59.013 58.200 -0.019 0.000 0.936 213 S CB -0.446 62.774 63.200 0.034 0.000 0.766 213 S HN 0.518 nan 8.310 nan 0.000 0.528 214 S N 0.478 116.227 115.700 0.082 0.000 2.572 214 S HA 0.375 5.258 4.470 0.688 0.000 0.228 214 S C 1.334 176.026 174.600 0.154 0.000 0.963 214 S CA -0.477 57.825 58.200 0.170 0.000 0.939 214 S CB -0.549 62.813 63.200 0.271 0.000 0.804 214 S HN 0.458 nan 8.310 nan 0.000 0.480 215 L N 0.969 122.238 121.223 0.076 0.000 2.083 215 L HA 0.024 4.776 4.340 0.688 0.000 0.209 215 L C -0.762 176.157 176.870 0.081 0.000 1.083 215 L CA 1.150 56.025 54.840 0.059 0.000 0.752 215 L CB -1.656 40.385 42.059 -0.030 0.000 0.899 215 L HN 0.275 nan 8.230 nan 0.000 0.433 216 P HA -0.176 nan 4.420 nan 0.000 0.216 216 P C 1.424 178.784 177.300 0.100 0.000 1.153 216 P CA 1.170 64.315 63.100 0.075 0.000 0.848 216 P CB 0.076 31.813 31.700 0.062 0.000 0.787 217 Q N -0.541 119.338 119.800 0.132 0.000 2.061 217 Q HA -0.121 4.632 4.340 0.688 0.000 0.204 217 Q C 2.133 178.207 176.000 0.123 0.000 0.984 217 Q CA 1.372 57.248 55.803 0.122 0.000 0.846 217 Q CB -1.101 27.733 28.738 0.160 0.000 0.902 217 Q HN 0.240 nan 8.270 nan 0.000 0.421 218 L N -0.303 121.010 121.223 0.150 0.000 2.362 218 L HA -0.087 4.666 4.340 0.688 0.000 0.219 218 L C 1.691 178.711 176.870 0.250 0.000 1.134 218 L CA 0.607 55.548 54.840 0.169 0.000 0.807 218 L CB -0.207 41.959 42.059 0.178 0.000 0.927 218 L HN 0.259 nan 8.230 nan 0.000 0.447 219 L N -1.005 120.377 121.223 0.266 0.000 2.554 219 L HA 0.009 4.762 4.340 0.688 0.000 0.225 219 L C 2.627 179.725 176.870 0.379 0.000 1.104 219 L CA 0.417 55.517 54.840 0.434 0.000 0.866 219 L CB -0.124 42.166 42.059 0.385 0.000 1.047 219 L HN 0.275 nan 8.230 nan 0.000 0.468 220 S N 0.976 116.792 115.700 0.193 0.000 2.419 220 S HA -0.225 4.657 4.470 0.688 0.000 0.233 220 S C 2.036 176.631 174.600 -0.007 0.000 1.016 220 S CA 0.968 59.227 58.200 0.098 0.000 0.974 220 S CB -0.369 62.860 63.200 0.048 0.000 0.786 220 S HN 0.582 nan 8.310 nan 0.000 0.492 221 R N -0.124 120.323 120.500 -0.088 0.000 2.237 221 R HA 0.131 4.884 4.340 0.688 0.000 0.219 221 R C -0.215 175.835 176.300 -0.417 0.000 1.080 221 R CA 0.290 56.231 56.100 -0.266 0.000 0.995 221 R CB -0.688 29.394 30.300 -0.363 0.000 0.875 221 R HN 0.405 nan 8.270 nan 0.000 0.462 222 F N 2.126 121.877 119.950 -0.331 0.000 2.418 222 F HA 0.124 5.064 4.527 0.688 0.000 0.341 222 F C 0.897 176.301 175.800 -0.660 0.000 1.120 222 F CA -0.769 56.877 58.000 -0.590 0.000 1.232 222 F CB 0.653 39.056 39.000 -0.994 0.000 1.175 222 F HN 0.031 nan 8.300 nan 0.000 0.569 223 N N 3.695 122.225 118.700 -0.284 0.000 2.767 223 N HA 0.152 5.305 4.740 0.688 0.000 0.238 223 N C -1.349 174.064 175.510 -0.162 0.000 1.083 223 N CA -0.401 52.543 53.050 -0.177 0.000 0.964 223 N CB 0.092 38.534 38.487 -0.074 0.000 1.252 223 N HN 0.248 nan 8.380 nan 0.000 0.512 224 F N 3.212 123.162 119.950 -0.000 0.000 2.467 224 F HA 0.261 5.201 4.527 0.688 0.000 0.362 224 F C 0.861 176.486 175.800 -0.293 0.000 1.090 224 F CA -0.508 57.370 58.000 -0.204 0.000 1.202 224 F CB 0.466 39.247 39.000 -0.365 0.000 1.113 224 F HN 0.231 nan 8.300 nan 0.000 0.541 225 I N 4.602 125.112 120.570 -0.099 0.000 2.365 225 I HA 0.070 4.653 4.170 0.688 0.000 0.291 225 I C -0.465 175.456 176.117 -0.326 0.000 1.004 225 I CA -0.953 60.276 61.300 -0.118 0.000 1.311 225 I CB 0.425 38.392 38.000 -0.055 0.000 1.401 225 I HN 0.464 nan 8.210 nan 0.000 0.491 226 Y N 6.219 126.469 120.300 -0.082 0.000 2.714 226 Y HA 0.339 5.300 4.550 0.685 0.000 0.333 226 Y C 0.658 176.537 175.900 -0.033 0.000 1.220 226 Y CA 0.103 58.084 58.100 -0.199 0.000 1.513 226 Y CB -0.229 37.962 38.460 -0.448 0.000 1.435 226 Y HN 0.667 nan 8.280 nan 0.000 0.489 227 N N 0.000 118.682 118.700 -0.030 0.000 1.763 227 N HA 0.000 5.153 4.740 0.688 0.000 0.220 227 N CA 0.000 52.995 53.050 -0.092 0.000 0.885 227 N CB 0.000 38.571 38.487 0.140 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667