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 1bfo_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSF LSASVGDRVT LNcKASQNID KYLNWYQQKL GESPKLLIYN DATA SEQUENCE TNNLQTGIPS RFSGSGSGTD FTLTISSLQP EDVATYFcLQ HISRPRTFGT DATA SEQUENCE GTKLELKRAN AAPTVSIFPP STEQLATGGA SVVcLMNKFY PRDISVKWKI DATA SEQUENCE DGTERNGVLN SVTDQDSADS TYSMSSTLSL TKADYQSHNL YTcQVVHKTS DATA SEQUENCE SSPVVAKNFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 1.166 121.737 120.570 0.002 0.000 2.301 2 I HA 0.185 4.355 4.170 0.000 0.000 0.292 2 I C 0.502 176.626 176.117 0.012 0.000 1.046 2 I CA -0.405 60.898 61.300 0.006 0.000 1.282 2 I CB 0.652 38.649 38.000 -0.005 0.000 1.409 2 I HN 0.041 nan 8.210 nan 0.000 0.484 3 K N 7.975 128.388 120.400 0.022 0.000 2.248 3 K HA 0.396 4.716 4.320 0.000 0.000 0.281 3 K C -0.620 176.002 176.600 0.038 0.000 1.054 3 K CA -0.603 55.703 56.287 0.031 0.000 0.903 3 K CB 0.679 33.200 32.500 0.035 0.000 1.077 3 K HN 0.459 nan 8.250 nan 0.000 0.474 4 M N 2.963 122.586 119.600 0.039 0.000 2.264 4 M HA 0.247 4.727 4.480 0.000 0.000 0.352 4 M C -0.397 175.946 176.300 0.070 0.000 1.173 4 M CA -0.331 54.993 55.300 0.040 0.000 1.075 4 M CB 1.293 33.898 32.600 0.009 0.000 1.621 4 M HN 0.537 nan 8.290 nan 0.000 0.457 5 T N 3.127 117.727 114.554 0.078 0.000 2.861 5 T HA 0.558 4.908 4.350 0.000 0.000 0.287 5 T C -0.381 174.389 174.700 0.116 0.000 1.003 5 T CA -0.723 61.435 62.100 0.098 0.000 0.977 5 T CB 2.149 71.070 68.868 0.089 0.000 0.996 5 T HN 0.506 nan 8.240 nan 0.000 0.448 6 Q N 1.061 120.944 119.800 0.137 0.000 2.377 6 Q HA 0.780 5.120 4.340 0.000 0.000 0.271 6 Q C -0.949 175.144 176.000 0.155 0.000 1.077 6 Q CA -0.851 55.052 55.803 0.167 0.000 0.820 6 Q CB 2.504 31.362 28.738 0.200 0.000 1.347 6 Q HN 0.584 nan 8.270 nan 0.000 0.444 7 S N 1.244 117.042 115.700 0.162 0.000 2.537 7 S HA 0.635 5.105 4.470 0.000 0.000 0.270 7 S C -2.682 171.989 174.600 0.118 0.000 1.142 7 S CA -1.196 57.082 58.200 0.130 0.000 0.870 7 S CB 1.682 64.946 63.200 0.108 0.000 1.112 7 S HN 0.408 nan 8.310 nan 0.000 0.466 8 P HA 0.290 nan 4.420 nan 0.000 0.282 8 P C 0.513 177.888 177.300 0.125 0.000 1.287 8 P CA -0.378 62.783 63.100 0.101 0.000 0.792 8 P CB 0.794 32.543 31.700 0.083 0.000 1.163 9 S N -0.791 114.998 115.700 0.149 0.000 2.377 9 S HA 0.016 4.486 4.470 0.000 0.000 0.223 9 S C 0.630 175.375 174.600 0.243 0.000 1.030 9 S CA 0.413 58.718 58.200 0.175 0.000 0.970 9 S CB -0.650 62.648 63.200 0.163 0.000 0.830 9 S HN 0.439 nan 8.310 nan 0.000 0.473 10 F N 1.253 121.244 119.950 0.067 0.000 2.492 10 F HA 0.758 5.285 4.527 0.000 0.000 0.327 10 F C -1.087 174.753 175.800 0.067 0.000 1.079 10 F CA -1.897 56.144 58.000 0.069 0.000 0.967 10 F CB 2.006 41.042 39.000 0.060 0.000 1.169 10 F HN 0.163 nan 8.300 nan 0.000 0.472 11 L N 4.500 125.173 121.223 -0.917 0.000 2.580 11 L HA 0.430 4.770 4.340 0.000 0.000 0.266 11 L C -1.526 174.899 176.870 -0.742 0.000 0.955 11 L CA -0.089 54.379 54.840 -0.619 0.000 0.886 11 L CB 1.657 43.563 42.059 -0.256 0.000 1.263 11 L HN 0.533 nan 8.230 nan 0.000 0.406 12 S N 3.918 119.300 115.700 -0.531 0.000 2.429 12 S HA 0.950 5.420 4.470 0.000 0.000 0.302 12 S C -0.416 174.121 174.600 -0.106 0.000 1.115 12 S CA 0.267 58.316 58.200 -0.250 0.000 1.095 12 S CB 0.644 63.822 63.200 -0.038 0.000 0.987 12 S HN 1.088 nan 8.310 nan 0.000 0.474 13 A N 3.884 126.658 122.820 -0.077 0.000 2.498 13 A HA 0.796 5.116 4.320 0.000 0.000 0.298 13 A C -0.256 177.304 177.584 -0.041 0.000 1.075 13 A CA -0.755 51.248 52.037 -0.058 0.000 0.714 13 A CB 1.562 20.513 19.000 -0.082 0.000 1.299 13 A HN 0.713 nan 8.150 nan 0.000 0.407 14 S N -0.037 115.639 115.700 -0.040 0.000 2.584 14 S HA 0.375 4.845 4.470 0.000 0.000 0.273 14 S C 0.429 174.993 174.600 -0.061 0.000 1.311 14 S CA -0.359 57.812 58.200 -0.048 0.000 1.034 14 S CB 1.454 64.630 63.200 -0.040 0.000 0.939 14 S HN 1.529 nan 8.310 nan 0.000 0.513 15 V N 3.140 123.013 119.914 -0.068 0.000 2.557 15 V HA 0.444 4.564 4.120 0.000 0.000 0.301 15 V C 1.187 177.240 176.094 -0.069 0.000 1.026 15 V CA 1.662 63.920 62.300 -0.070 0.000 1.137 15 V CB -0.193 31.588 31.823 -0.070 0.000 0.917 15 V HN 1.288 nan 8.190 nan 0.000 0.484 16 G N 4.217 112.970 108.800 -0.078 0.000 2.232 16 G HA2 -0.189 3.771 3.960 0.000 0.000 0.226 16 G HA3 -0.189 3.771 3.960 0.000 0.000 0.226 16 G C 0.006 174.856 174.900 -0.083 0.000 0.996 16 G CA 0.160 45.212 45.100 -0.079 0.000 0.626 16 G HN 0.804 nan 8.290 nan 0.000 0.509 17 D N 0.129 120.480 120.400 -0.081 0.000 2.384 17 D HA 0.515 5.155 4.640 0.000 0.000 0.244 17 D C 0.808 177.047 176.300 -0.101 0.000 1.251 17 D CA -0.090 53.862 54.000 -0.081 0.000 0.961 17 D CB 0.522 41.280 40.800 -0.070 0.000 1.116 17 D HN 0.315 nan 8.370 nan 0.000 0.484 18 R N 0.115 120.559 120.500 -0.094 0.000 2.265 18 R HA 0.474 4.814 4.340 0.000 0.000 0.319 18 R C -1.470 174.765 176.300 -0.109 0.000 1.006 18 R CA -0.411 55.625 56.100 -0.106 0.000 0.880 18 R CB 0.427 30.675 30.300 -0.087 0.000 1.077 18 R HN 0.127 nan 8.270 nan 0.000 0.454 19 V N 3.626 123.458 119.914 -0.136 0.000 2.735 19 V HA 0.537 4.657 4.120 0.000 0.000 0.310 19 V C -0.554 175.451 176.094 -0.148 0.000 1.061 19 V CA -0.688 61.530 62.300 -0.138 0.000 0.913 19 V CB 2.507 34.233 31.823 -0.161 0.000 1.005 19 V HN 0.863 nan 8.190 nan 0.000 0.428 20 T N 5.593 120.075 114.554 -0.120 0.000 2.840 20 T HA 0.631 4.981 4.350 0.000 0.000 0.287 20 T C -0.689 173.958 174.700 -0.088 0.000 0.991 20 T CA -0.281 61.754 62.100 -0.109 0.000 0.964 20 T CB 0.868 69.698 68.868 -0.064 0.000 0.954 20 T HN 0.358 nan 8.240 nan 0.000 0.438 21 L N 4.293 125.442 121.223 -0.124 0.000 2.296 21 L HA 0.533 4.873 4.340 0.000 0.000 0.286 21 L C 0.049 177.017 176.870 0.163 0.000 1.023 21 L CA -1.003 53.820 54.840 -0.029 0.000 0.812 21 L CB 1.089 43.049 42.059 -0.165 0.000 1.223 21 L HN 0.493 nan 8.230 nan 0.000 0.421 22 N N 2.043 120.878 118.700 0.226 0.000 2.443 22 N HA 0.397 5.137 4.740 0.000 0.000 0.295 22 N C -1.198 174.513 175.510 0.336 0.000 1.076 22 N CA -0.325 52.891 53.050 0.278 0.000 0.919 22 N CB 2.445 41.033 38.487 0.168 0.000 1.176 22 N HN 0.478 nan 8.380 nan 0.000 0.487 23 c N 2.109 120.915 118.600 0.345 0.000 2.446 23 c HA 0.432 5.002 4.570 0.000 0.000 0.329 23 c C -0.487 173.748 174.090 0.242 0.000 1.166 23 c CA -0.791 55.672 56.329 0.225 0.000 1.341 23 c CB 0.023 42.555 42.510 0.035 0.000 1.970 23 c HN 0.756 nan 8.230 nan 0.000 0.452 24 K N 4.413 124.916 120.400 0.171 0.000 2.270 24 K HA 0.816 5.136 4.320 0.000 0.000 0.255 24 K C -0.283 176.397 176.600 0.133 0.000 0.936 24 K CA -0.200 56.188 56.287 0.169 0.000 0.809 24 K CB 1.690 34.263 32.500 0.120 0.000 1.131 24 K HN 0.862 nan 8.250 nan 0.000 0.427 25 A N 1.403 124.317 122.820 0.157 0.000 2.269 25 A HA 0.360 4.680 4.320 0.000 0.000 0.327 25 A C 0.342 177.977 177.584 0.086 0.000 1.112 25 A CA -0.465 51.635 52.037 0.106 0.000 0.865 25 A CB 1.008 20.086 19.000 0.129 0.000 1.227 25 A HN 0.819 nan 8.150 nan 0.000 0.498 26 S N -1.039 114.697 115.700 0.061 0.000 2.557 26 S HA 0.286 4.756 4.470 0.000 0.000 0.223 26 S C 0.179 174.806 174.600 0.045 0.000 0.969 26 S CA 0.093 58.322 58.200 0.049 0.000 0.927 26 S CB -0.236 62.987 63.200 0.038 0.000 0.806 26 S HN 0.794 nan 8.310 nan 0.000 0.489 27 Q N 1.337 121.171 119.800 0.056 0.000 2.340 27 Q HA 0.281 4.621 4.340 0.000 0.000 0.276 27 Q C -1.605 174.440 176.000 0.076 0.000 1.048 27 Q CA -0.781 55.053 55.803 0.051 0.000 0.832 27 Q CB 1.208 29.966 28.738 0.034 0.000 1.373 27 Q HN 0.198 nan 8.270 nan 0.000 0.409 28 N N 4.447 123.187 118.700 0.067 0.000 2.417 28 N HA -0.043 4.697 4.740 0.000 0.000 0.272 28 N C 0.299 175.873 175.510 0.107 0.000 1.304 28 N CA 0.446 53.547 53.050 0.085 0.000 0.906 28 N CB 0.515 39.036 38.487 0.057 0.000 1.135 28 N HN 0.639 nan 8.380 nan 0.000 0.483 29 I N 2.228 122.903 120.570 0.175 0.000 3.427 29 I HA 0.022 4.192 4.170 0.000 0.000 0.288 29 I C 1.134 177.380 176.117 0.214 0.000 1.249 29 I CA 0.460 61.856 61.300 0.160 0.000 1.421 29 I CB -1.621 36.461 38.000 0.138 0.000 1.086 29 I HN 0.719 nan 8.210 nan 0.000 0.448 30 D N 1.651 122.192 120.400 0.234 0.000 3.913 30 D HA -0.316 4.324 4.640 0.000 0.000 0.172 30 D C 1.130 177.565 176.300 0.226 0.000 1.096 30 D CA 1.939 56.058 54.000 0.199 0.000 1.068 30 D CB -0.904 40.037 40.800 0.235 0.000 0.590 30 D HN 0.272 nan 8.370 nan 0.000 0.664 31 K N -0.561 119.868 120.400 0.049 0.000 2.393 31 K HA 0.096 4.416 4.320 0.000 0.000 0.193 31 K C 0.549 177.027 176.600 -0.202 0.000 1.026 31 K CA 0.172 56.433 56.287 -0.045 0.000 1.064 31 K CB -0.061 32.332 32.500 -0.178 0.000 0.833 31 K HN 0.402 nan 8.250 nan 0.000 0.521 32 Y N 2.460 122.728 120.300 -0.053 0.000 2.734 32 Y HA 0.233 4.783 4.550 -0.000 0.000 0.353 32 Y C -0.321 175.443 175.900 -0.226 0.000 1.244 32 Y CA -0.324 57.623 58.100 -0.256 0.000 1.950 32 Y CB -0.178 37.964 38.460 -0.530 0.000 2.028 32 Y HN 0.118 nan 8.280 nan 0.000 0.421 33 L N 1.791 122.980 121.223 -0.055 0.000 2.493 33 L HA 0.569 4.909 4.340 0.000 0.000 0.265 33 L C -1.603 175.148 176.870 -0.199 0.000 0.954 33 L CA -0.602 54.084 54.840 -0.257 0.000 0.844 33 L CB 1.483 42.993 42.059 -0.915 0.000 1.302 33 L HN 0.181 nan 8.230 nan 0.000 0.405 34 N N 2.727 121.286 118.700 -0.235 0.000 2.457 34 N HA 0.615 5.355 4.740 0.000 0.000 0.290 34 N C -1.954 173.293 175.510 -0.437 0.000 1.232 34 N CA -0.258 52.639 53.050 -0.256 0.000 0.852 34 N CB 1.391 39.735 38.487 -0.238 0.000 1.313 34 N HN 0.475 nan 8.380 nan 0.000 0.522 35 W N 0.397 121.506 121.300 -0.318 0.000 2.739 35 W HA 0.480 5.140 4.660 -0.000 0.000 0.331 35 W C -0.973 175.311 176.519 -0.393 0.000 1.049 35 W CA -0.465 56.770 57.345 -0.184 0.000 1.234 35 W CB 0.932 30.345 29.460 -0.078 0.000 1.404 35 W HN 0.338 nan 8.180 nan 0.000 0.477 36 Y N 1.201 121.755 120.300 0.425 0.000 2.485 36 Y HA 0.405 4.955 4.550 -0.000 0.000 0.345 36 Y C -0.079 175.956 175.900 0.225 0.000 0.998 36 Y CA -1.390 56.889 58.100 0.298 0.000 1.059 36 Y CB 2.133 40.783 38.460 0.317 0.000 1.234 36 Y HN 0.299 nan 8.280 nan 0.000 0.461 37 Q N 2.775 122.687 119.800 0.186 0.000 2.322 37 Q HA 0.362 4.702 4.340 0.000 0.000 0.265 37 Q C -1.465 174.500 176.000 -0.057 0.000 0.985 37 Q CA -0.856 54.851 55.803 -0.160 0.000 0.849 37 Q CB 1.655 30.305 28.738 -0.148 0.000 1.274 37 Q HN 0.805 nan 8.270 nan 0.000 0.449 38 Q N 4.051 123.770 119.800 -0.135 0.000 2.320 38 Q HA 0.349 4.689 4.340 0.000 0.000 0.268 38 Q C -1.326 174.632 176.000 -0.070 0.000 1.023 38 Q CA -0.516 55.278 55.803 -0.014 0.000 0.744 38 Q CB 1.303 30.113 28.738 0.120 0.000 1.246 38 Q HN 0.506 nan 8.270 nan 0.000 0.462 39 K N 1.762 122.141 120.400 -0.037 0.000 2.102 39 K HA 0.246 4.566 4.320 0.000 0.000 0.244 39 K C -0.306 176.297 176.600 0.006 0.000 1.021 39 K CA -0.787 55.488 56.287 -0.020 0.000 0.913 39 K CB 0.601 33.101 32.500 -0.000 0.000 1.062 39 K HN 0.548 nan 8.250 nan 0.000 0.485 40 L N 1.419 122.652 121.223 0.017 0.000 2.559 40 L HA 0.073 4.413 4.340 0.000 0.000 0.274 40 L C 0.790 177.673 176.870 0.021 0.000 1.205 40 L CA 1.519 56.375 54.840 0.027 0.000 0.907 40 L CB -0.458 41.622 42.059 0.035 0.000 1.153 40 L HN 0.857 nan 8.230 nan 0.000 0.490 41 G N 2.947 111.759 108.800 0.020 0.000 2.225 41 G HA2 -0.249 3.711 3.960 0.000 0.000 0.267 41 G HA3 -0.249 3.711 3.960 0.000 0.000 0.267 41 G C 0.087 174.992 174.900 0.009 0.000 1.024 41 G CA 0.607 45.714 45.100 0.012 0.000 0.784 41 G HN 0.741 nan 8.290 nan 0.000 0.507 42 E N -0.542 119.664 120.200 0.011 0.000 2.393 42 E HA 0.551 4.901 4.350 0.000 0.000 0.273 42 E C 0.056 176.661 176.600 0.008 0.000 0.918 42 E CA -0.427 55.979 56.400 0.009 0.000 0.773 42 E CB 1.612 31.320 29.700 0.014 0.000 1.275 42 E HN 0.456 nan 8.360 nan 0.000 0.451 43 S N 0.963 116.666 115.700 0.004 0.000 2.548 43 S HA 0.297 4.767 4.470 0.000 0.000 0.277 43 S C -2.376 172.237 174.600 0.021 0.000 1.315 43 S CA -1.190 57.008 58.200 -0.005 0.000 1.050 43 S CB 0.299 63.492 63.200 -0.012 0.000 0.918 43 S HN 0.176 nan 8.310 nan 0.000 0.497 44 P HA 0.048 nan 4.420 nan 0.000 0.264 44 P C -0.551 176.834 177.300 0.143 0.000 1.179 44 P CA 0.169 63.327 63.100 0.097 0.000 0.763 44 P CB 0.248 31.970 31.700 0.037 0.000 0.806 45 K N 2.604 123.135 120.400 0.218 0.000 2.316 45 K HA 0.511 4.831 4.320 0.000 0.000 0.251 45 K C -1.033 175.766 176.600 0.332 0.000 0.934 45 K CA -1.201 55.219 56.287 0.221 0.000 0.802 45 K CB 1.250 33.815 32.500 0.108 0.000 1.171 45 K HN 0.131 nan 8.250 nan 0.000 0.426 46 L N 4.276 125.677 121.223 0.297 0.000 2.418 46 L HA 0.111 4.451 4.340 0.000 0.000 0.274 46 L C 0.207 177.051 176.870 -0.043 0.000 1.135 46 L CA 0.208 55.082 54.840 0.057 0.000 0.870 46 L CB 0.102 42.221 42.059 0.100 0.000 1.154 46 L HN 0.929 nan 8.230 nan 0.000 0.462 47 L N 5.141 126.278 121.223 -0.143 0.000 2.265 47 L HA 0.322 4.662 4.340 0.000 0.000 0.195 47 L C 0.171 176.984 176.870 -0.095 0.000 1.083 47 L CA 0.372 55.123 54.840 -0.149 0.000 0.798 47 L CB 0.195 42.129 42.059 -0.210 0.000 0.989 47 L HN 0.493 nan 8.230 nan 0.000 0.472 48 I N -1.197 119.344 120.570 -0.048 0.000 2.722 48 I HA 0.215 4.385 4.170 0.000 0.000 0.295 48 I C -1.524 174.624 176.117 0.051 0.000 1.161 48 I CA -0.875 60.422 61.300 -0.005 0.000 1.032 48 I CB 2.319 40.346 38.000 0.044 0.000 1.244 48 I HN -0.046 nan 8.210 nan 0.000 0.421 49 Y N 3.507 123.792 120.300 -0.025 0.000 2.376 49 Y HA 0.587 5.137 4.550 0.000 0.000 0.340 49 Y C -0.172 175.743 175.900 0.025 0.000 0.965 49 Y CA -1.364 56.719 58.100 -0.027 0.000 1.078 49 Y CB 1.108 39.544 38.460 -0.040 0.000 1.193 49 Y HN 0.614 nan 8.280 nan 0.000 0.452 50 N N 3.144 121.961 118.700 0.194 0.000 2.688 50 N HA -0.255 4.485 4.740 0.000 0.000 0.261 50 N C 0.839 176.370 175.510 0.034 0.000 1.116 50 N CA 1.461 54.555 53.050 0.074 0.000 0.689 50 N CB -1.369 37.148 38.487 0.049 0.000 0.882 50 N HN 1.432 nan 8.380 nan 0.000 0.554 51 T N -1.754 112.852 114.554 0.086 0.000 10.032 51 T HA -0.398 3.952 4.350 0.000 0.000 0.416 51 T C 0.456 175.271 174.700 0.192 0.000 1.463 51 T CA 2.607 64.850 62.100 0.239 0.000 2.454 51 T CB -1.608 67.523 68.868 0.438 0.000 2.943 51 T HN 0.960 nan 8.240 nan 0.000 1.158 52 N N -0.527 118.201 118.700 0.047 0.000 2.453 52 N HA 0.173 4.913 4.740 0.000 0.000 0.267 52 N C -1.047 174.382 175.510 -0.135 0.000 1.482 52 N CA -0.803 52.240 53.050 -0.012 0.000 0.841 52 N CB 0.537 39.030 38.487 0.009 0.000 1.408 52 N HN 0.304 nan 8.380 nan 0.000 0.490 53 N N 1.664 120.182 118.700 -0.304 0.000 2.444 53 N HA 0.317 5.057 4.740 0.000 0.000 0.262 53 N C -0.355 174.874 175.510 -0.468 0.000 0.974 53 N CA -0.341 52.398 53.050 -0.519 0.000 0.933 53 N CB 2.326 40.157 38.487 -1.094 0.000 1.137 53 N HN 0.224 nan 8.380 nan 0.000 0.498 54 L N 1.317 122.402 121.223 -0.229 0.000 2.464 54 L HA 0.113 4.453 4.340 0.000 0.000 0.264 54 L C 0.880 177.704 176.870 -0.076 0.000 1.199 54 L CA -0.138 54.635 54.840 -0.111 0.000 0.818 54 L CB 0.541 42.585 42.059 -0.026 0.000 1.102 54 L HN 0.411 nan 8.230 nan 0.000 0.473 55 Q N 0.522 120.342 119.800 0.034 0.000 2.193 55 Q HA 0.250 4.590 4.340 0.000 0.000 0.246 55 Q C -0.753 175.302 176.000 0.092 0.000 0.959 55 Q CA -0.415 55.479 55.803 0.151 0.000 0.904 55 Q CB 1.441 30.270 28.738 0.151 0.000 1.238 55 Q HN 0.567 nan 8.270 nan 0.000 0.469 56 T N 1.705 116.318 114.554 0.098 0.000 2.902 56 T HA 0.392 4.742 4.350 0.000 0.000 0.301 56 T C 0.823 175.557 174.700 0.056 0.000 1.012 56 T CA 1.000 63.141 62.100 0.068 0.000 1.151 56 T CB -0.130 68.775 68.868 0.061 0.000 0.946 56 T HN 0.940 nan 8.240 nan 0.000 0.542 57 G N 2.821 111.652 108.800 0.051 0.000 2.179 57 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 57 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 57 G C 0.176 175.114 174.900 0.062 0.000 0.977 57 G CA 0.168 45.298 45.100 0.050 0.000 0.641 57 G HN 0.896 nan 8.290 nan 0.000 0.533 58 I N 2.046 122.657 120.570 0.068 0.000 2.385 58 I HA 0.554 4.724 4.170 0.000 0.000 0.294 58 I C -1.459 174.751 176.117 0.155 0.000 0.988 58 I CA -2.550 58.810 61.300 0.100 0.000 1.265 58 I CB 1.404 39.429 38.000 0.041 0.000 1.388 58 I HN -0.015 nan 8.210 nan 0.000 0.480 59 P HA -0.019 nan 4.420 nan 0.000 0.266 59 P C 0.478 177.861 177.300 0.138 0.000 1.193 59 P CA -0.021 63.171 63.100 0.154 0.000 0.770 59 P CB 0.661 32.437 31.700 0.127 0.000 0.836 60 S N 2.269 117.991 115.700 0.036 0.000 2.547 60 S HA -0.157 4.313 4.470 0.000 0.000 0.235 60 S C 1.544 176.104 174.600 -0.066 0.000 0.980 60 S CA 0.332 58.533 58.200 0.003 0.000 0.941 60 S CB -0.692 62.499 63.200 -0.015 0.000 0.763 60 S HN 0.658 nan 8.310 nan 0.000 0.532 61 R N -0.160 120.238 120.500 -0.171 0.000 2.316 61 R HA 0.142 4.482 4.340 0.000 0.000 0.202 61 R C -0.590 175.441 176.300 -0.447 0.000 1.029 61 R CA 0.284 56.188 56.100 -0.326 0.000 1.018 61 R CB -0.452 29.592 30.300 -0.426 0.000 0.888 61 R HN 0.387 nan 8.270 nan 0.000 0.471 62 F N 1.529 121.419 119.950 -0.099 0.000 2.422 62 F HA 0.407 4.934 4.527 -0.000 0.000 0.333 62 F C 0.317 176.035 175.800 -0.137 0.000 1.095 62 F CA -0.442 57.473 58.000 -0.141 0.000 1.038 62 F CB 1.902 40.825 39.000 -0.127 0.000 1.156 62 F HN 0.085 nan 8.300 nan 0.000 0.483 63 S N 0.472 116.194 115.700 0.037 0.000 2.565 63 S HA 0.891 5.361 4.470 0.000 0.000 0.269 63 S C -0.829 173.723 174.600 -0.080 0.000 1.153 63 S CA -0.866 57.320 58.200 -0.024 0.000 0.835 63 S CB 1.546 64.723 63.200 -0.039 0.000 1.122 63 S HN 0.981 nan 8.310 nan 0.000 0.462 64 G N 0.025 108.804 108.800 -0.034 0.000 2.605 64 G HA2 0.863 4.823 3.960 0.000 0.000 0.296 64 G HA3 0.863 4.823 3.960 0.000 0.000 0.296 64 G C -0.657 174.298 174.900 0.091 0.000 1.304 64 G CA -0.274 44.843 45.100 0.028 0.000 0.941 64 G HN 1.789 nan 8.290 nan 0.000 0.475 65 S N -1.522 114.280 115.700 0.171 0.000 2.761 65 S HA 0.900 5.370 4.470 0.000 0.000 0.290 65 S C 0.203 174.886 174.600 0.137 0.000 1.222 65 S CA 0.421 58.695 58.200 0.123 0.000 0.954 65 S CB 0.987 64.211 63.200 0.041 0.000 1.281 65 S HN 2.753 nan 8.310 nan 0.000 0.527 66 G N -0.199 108.584 108.800 -0.028 0.000 2.712 66 G HA2 0.391 4.351 3.960 0.000 0.000 0.683 66 G HA3 0.391 4.351 3.960 0.000 0.000 0.683 66 G C -0.370 174.265 174.900 -0.441 0.000 1.320 66 G CA 0.076 45.031 45.100 -0.242 0.000 0.847 66 G HN 2.010 nan 8.290 nan 0.000 0.553 67 S N -1.013 114.267 115.700 -0.699 0.000 2.578 67 S HA 0.737 5.207 4.470 0.000 0.000 0.285 67 S C 0.965 175.281 174.600 -0.473 0.000 1.126 67 S CA 1.370 59.232 58.200 -0.564 0.000 0.878 67 S CB 0.868 63.956 63.200 -0.186 0.000 1.091 67 S HN 3.021 nan 8.310 nan 0.000 0.450 68 G N 2.849 111.524 108.800 -0.208 0.000 5.347 68 G HA2 -0.336 3.624 3.960 0.000 0.000 0.299 68 G HA3 -0.336 3.624 3.960 0.000 0.000 0.299 68 G C 0.961 175.907 174.900 0.076 0.000 1.492 68 G CA 1.353 46.441 45.100 -0.020 0.000 0.991 68 G HN 1.952 nan 8.290 nan 0.000 0.749 69 T N -2.092 112.437 114.554 -0.041 0.000 2.958 69 T HA 0.472 4.822 4.350 0.000 0.000 0.256 69 T C 0.087 174.832 174.700 0.075 0.000 0.983 69 T CA 1.122 63.278 62.100 0.094 0.000 0.924 69 T CB 0.841 69.742 68.868 0.054 0.000 1.136 69 T HN 0.457 nan 8.240 nan 0.000 0.506 70 D N 0.620 120.901 120.400 -0.199 0.000 2.502 70 D HA 0.651 5.291 4.640 0.000 0.000 0.249 70 D C -1.386 174.656 176.300 -0.430 0.000 1.092 70 D CA -0.350 53.574 54.000 -0.126 0.000 0.839 70 D CB 1.362 42.121 40.800 -0.069 0.000 1.264 70 D HN 0.185 nan 8.370 nan 0.000 0.511 71 F N 0.344 120.361 119.950 0.112 0.000 2.603 71 F HA 0.691 5.218 4.527 -0.000 0.000 0.317 71 F C 0.269 176.244 175.800 0.291 0.000 1.066 71 F CA -0.702 57.410 58.000 0.187 0.000 0.941 71 F CB 2.459 41.570 39.000 0.186 0.000 1.291 71 F HN 0.022 nan 8.300 nan 0.000 0.472 72 T N 2.447 117.300 114.554 0.499 0.000 2.933 72 T HA 0.570 4.920 4.350 0.000 0.000 0.305 72 T C -1.868 172.896 174.700 0.107 0.000 1.092 72 T CA -0.469 61.816 62.100 0.309 0.000 1.008 72 T CB 1.964 70.904 68.868 0.121 0.000 1.102 72 T HN 0.438 nan 8.240 nan 0.000 0.469 73 L N 2.597 123.640 121.223 -0.299 0.000 2.322 73 L HA 0.792 5.132 4.340 0.000 0.000 0.281 73 L C -0.626 176.008 176.870 -0.393 0.000 1.014 73 L CA 0.156 54.552 54.840 -0.739 0.000 0.815 73 L CB 1.875 42.913 42.059 -1.702 0.000 1.247 73 L HN 0.657 nan 8.230 nan 0.000 0.421 74 T N 6.134 120.523 114.554 -0.276 0.000 2.879 74 T HA 0.600 4.950 4.350 0.000 0.000 0.290 74 T C -0.548 174.031 174.700 -0.202 0.000 0.993 74 T CA -0.195 61.785 62.100 -0.200 0.000 0.975 74 T CB 0.947 69.735 68.868 -0.134 0.000 0.981 74 T HN 0.395 nan 8.240 nan 0.000 0.439 75 I N 2.991 123.416 120.570 -0.243 0.000 2.355 75 I HA 0.227 4.397 4.170 0.000 0.000 0.288 75 I C 1.658 177.617 176.117 -0.264 0.000 0.999 75 I CA -0.627 60.468 61.300 -0.343 0.000 1.163 75 I CB 1.881 39.639 38.000 -0.404 0.000 1.316 75 I HN 0.763 nan 8.210 nan 0.000 0.454 76 S N 3.712 119.257 115.700 -0.257 0.000 2.349 76 S HA -0.111 4.359 4.470 0.000 0.000 0.216 76 S C 1.002 175.498 174.600 -0.174 0.000 1.033 76 S CA 0.655 58.745 58.200 -0.183 0.000 1.021 76 S CB -0.095 63.007 63.200 -0.164 0.000 0.968 76 S HN 0.570 nan 8.310 nan 0.000 0.426 77 S N 0.898 116.479 115.700 -0.197 0.000 2.596 77 S HA 0.550 5.020 4.470 0.000 0.000 0.318 77 S C -0.844 173.642 174.600 -0.189 0.000 1.097 77 S CA -0.836 57.266 58.200 -0.164 0.000 1.080 77 S CB 0.653 63.775 63.200 -0.130 0.000 0.991 77 S HN 0.483 nan 8.310 nan 0.000 0.471 78 L N 5.924 127.052 121.223 -0.160 0.000 2.562 78 L HA 0.266 4.606 4.340 0.000 0.000 0.271 78 L C 0.014 176.821 176.870 -0.106 0.000 1.167 78 L CA 0.891 55.646 54.840 -0.142 0.000 0.917 78 L CB 0.340 42.334 42.059 -0.108 0.000 1.187 78 L HN 0.606 nan 8.230 nan 0.000 0.482 79 Q N 7.416 127.159 119.800 -0.095 0.000 2.205 79 Q HA 0.383 4.723 4.340 0.000 0.000 0.249 79 Q C -1.742 174.243 176.000 -0.024 0.000 0.948 79 Q CA -2.029 53.740 55.803 -0.057 0.000 0.895 79 Q CB 0.603 29.313 28.738 -0.047 0.000 1.249 79 Q HN 0.449 nan 8.270 nan 0.000 0.458 80 P HA -0.119 nan 4.420 nan 0.000 0.226 80 P C 0.361 177.670 177.300 0.014 0.000 1.153 80 P CA 1.015 64.105 63.100 -0.016 0.000 0.777 80 P CB 0.475 32.154 31.700 -0.035 0.000 0.794 81 E N 0.073 120.290 120.200 0.030 0.000 2.320 81 E HA 0.027 4.377 4.350 0.000 0.000 0.189 81 E C -0.218 176.450 176.600 0.114 0.000 1.100 81 E CA 0.160 56.595 56.400 0.058 0.000 1.009 81 E CB -0.520 29.213 29.700 0.056 0.000 1.145 81 E HN 0.172 nan 8.360 nan 0.000 0.454 82 D N 0.185 120.661 120.400 0.127 0.000 2.500 82 D HA 0.091 4.731 4.640 0.000 0.000 0.217 82 D C -0.001 176.451 176.300 0.253 0.000 1.159 82 D CA -0.145 53.999 54.000 0.240 0.000 0.828 82 D CB 1.028 41.940 40.800 0.186 0.000 1.039 82 D HN -0.008 nan 8.370 nan 0.000 0.512 83 V N 1.403 121.405 119.914 0.147 0.000 2.485 83 V HA 0.581 4.701 4.120 0.000 0.000 0.287 83 V C 0.637 176.804 176.094 0.122 0.000 1.022 83 V CA 0.128 62.509 62.300 0.135 0.000 1.067 83 V CB 0.293 32.163 31.823 0.080 0.000 0.967 83 V HN 0.273 nan 8.190 nan 0.000 0.479 84 A N 4.427 127.327 122.820 0.134 0.000 2.428 84 A HA 0.716 5.036 4.320 0.000 0.000 0.304 84 A C -0.495 177.020 177.584 -0.113 0.000 1.085 84 A CA -0.569 51.439 52.037 -0.048 0.000 0.605 84 A CB 0.905 19.764 19.000 -0.235 0.000 1.393 84 A HN 0.529 nan 8.150 nan 0.000 0.541 85 T N 0.426 114.794 114.554 -0.311 0.000 2.888 85 T HA 0.680 5.030 4.350 0.000 0.000 0.284 85 T C -1.592 172.712 174.700 -0.661 0.000 1.017 85 T CA 0.207 62.122 62.100 -0.308 0.000 1.022 85 T CB 0.628 69.348 68.868 -0.247 0.000 1.013 85 T HN 0.377 nan 8.240 nan 0.000 0.465 86 Y N 1.223 121.354 120.300 -0.281 0.000 2.376 86 Y HA 0.628 5.178 4.550 -0.000 0.000 0.340 86 Y C -0.702 175.038 175.900 -0.267 0.000 0.965 86 Y CA -1.104 56.922 58.100 -0.122 0.000 1.078 86 Y CB 1.272 39.774 38.460 0.071 0.000 1.193 86 Y HN 0.507 nan 8.280 nan 0.000 0.452 87 F N 1.641 121.880 119.950 0.480 0.000 2.495 87 F HA 0.502 5.029 4.527 0.000 0.000 0.327 87 F C -0.199 175.787 175.800 0.310 0.000 1.103 87 F CA -1.310 56.935 58.000 0.407 0.000 0.949 87 F CB 1.309 40.563 39.000 0.422 0.000 1.142 87 F HN 0.404 nan 8.300 nan 0.000 0.457 88 c N 4.995 123.746 118.600 0.251 0.000 2.341 88 c HA 0.810 5.380 4.570 0.000 0.000 0.338 88 c C -0.773 173.225 174.090 -0.154 0.000 1.257 88 c CA -0.635 55.500 56.329 -0.323 0.000 1.883 88 c CB 0.073 42.286 42.510 -0.494 0.000 2.334 88 c HN 0.707 nan 8.230 nan 0.000 0.524 89 L N 6.022 127.060 121.223 -0.307 0.000 2.406 89 L HA 0.411 4.751 4.340 0.000 0.000 0.270 89 L C -0.382 176.338 176.870 -0.251 0.000 0.982 89 L CA 0.216 54.837 54.840 -0.366 0.000 0.843 89 L CB 1.299 43.130 42.059 -0.380 0.000 1.225 89 L HN 0.747 nan 8.230 nan 0.000 0.412 90 Q N 4.818 124.490 119.800 -0.213 0.000 2.295 90 Q HA 0.217 4.557 4.340 0.000 0.000 0.259 90 Q C -0.970 175.029 176.000 -0.002 0.000 0.976 90 Q CA 0.126 55.860 55.803 -0.114 0.000 0.923 90 Q CB 0.518 29.191 28.738 -0.109 0.000 1.185 90 Q HN 0.835 nan 8.270 nan 0.000 0.410 91 H N 4.589 123.603 119.070 -0.094 0.000 2.790 91 H HA 0.234 4.790 4.556 0.000 0.000 0.232 91 H C 0.256 175.525 175.328 -0.099 0.000 1.313 91 H CA -0.327 55.672 56.048 -0.081 0.000 1.011 91 H CB -0.428 29.296 29.762 -0.063 0.000 2.105 91 H HN 0.680 nan 8.280 nan 0.000 0.580 92 I N 0.207 120.611 120.570 -0.277 0.000 2.585 92 I HA 0.075 4.245 4.170 0.000 0.000 0.254 92 I C -0.257 175.707 176.117 -0.255 0.000 1.129 92 I CA 0.420 61.479 61.300 -0.402 0.000 1.455 92 I CB 0.486 38.342 38.000 -0.241 0.000 1.111 92 I HN 0.093 nan 8.210 nan 0.000 0.433 93 S N 0.234 115.850 115.700 -0.140 0.000 2.566 93 S HA 0.573 5.043 4.470 0.000 0.000 0.298 93 S C -0.646 173.921 174.600 -0.055 0.000 1.083 93 S CA -0.645 57.500 58.200 -0.091 0.000 0.978 93 S CB 1.924 65.085 63.200 -0.065 0.000 1.073 93 S HN 0.116 nan 8.310 nan 0.000 0.491 94 R N 2.403 122.877 120.500 -0.043 0.000 2.410 94 R HA 0.471 4.811 4.340 0.000 0.000 0.288 94 R C -2.212 174.075 176.300 -0.021 0.000 1.051 94 R CA -1.424 54.660 56.100 -0.026 0.000 1.021 94 R CB 0.073 30.359 30.300 -0.023 0.000 1.032 94 R HN 0.408 nan 8.270 nan 0.000 0.481 95 P HA 0.170 nan 4.420 nan 0.000 0.278 95 P C -0.939 176.356 177.300 -0.008 0.000 1.238 95 P CA -0.460 62.637 63.100 -0.006 0.000 0.794 95 P CB 0.886 32.587 31.700 0.002 0.000 0.955 96 R N 0.944 121.439 120.500 -0.008 0.000 2.537 96 R HA 0.339 4.679 4.340 0.000 0.000 0.280 96 R C 0.617 176.901 176.300 -0.026 0.000 1.058 96 R CA 0.209 56.291 56.100 -0.031 0.000 1.057 96 R CB 0.098 30.370 30.300 -0.047 0.000 0.973 96 R HN 0.567 nan 8.270 nan 0.000 0.438 97 T N -0.304 114.213 114.554 -0.062 0.000 2.863 97 T HA 0.545 4.895 4.350 0.000 0.000 0.285 97 T C -0.446 174.204 174.700 -0.083 0.000 1.009 97 T CA -0.798 61.300 62.100 -0.003 0.000 0.989 97 T CB 0.963 69.840 68.868 0.015 0.000 1.004 97 T HN 0.207 nan 8.240 nan 0.000 0.455 98 F N 0.737 120.652 119.950 -0.058 0.000 2.440 98 F HA 0.691 5.218 4.527 -0.000 0.000 0.328 98 F C 1.290 177.092 175.800 0.004 0.000 1.070 98 F CA -0.348 57.621 58.000 -0.051 0.000 1.011 98 F CB 1.325 40.225 39.000 -0.165 0.000 1.226 98 F HN 0.982 nan 8.300 nan 0.000 0.491 99 G N -0.563 108.403 108.800 0.277 0.000 2.528 99 G HA2 0.361 4.321 3.960 0.000 0.000 0.289 99 G HA3 0.361 4.321 3.960 0.000 0.000 0.289 99 G C 0.777 175.890 174.900 0.355 0.000 1.192 99 G CA -0.049 45.193 45.100 0.237 0.000 0.921 99 G HN 0.759 nan 8.290 nan 0.000 0.512 100 T N -2.257 112.460 114.554 0.271 0.000 2.977 100 T HA 0.301 4.651 4.350 0.000 0.000 0.271 100 T C 1.352 176.297 174.700 0.409 0.000 1.105 100 T CA 1.074 63.346 62.100 0.285 0.000 1.116 100 T CB -0.661 68.319 68.868 0.186 0.000 0.878 100 T HN 2.340 nan 8.240 nan 0.000 0.509 101 G N -0.332 108.685 108.800 0.362 0.000 2.705 101 G HA2 0.102 4.062 3.960 0.000 0.000 0.686 101 G HA3 0.102 4.062 3.960 0.000 0.000 0.686 101 G C -0.593 174.325 174.900 0.031 0.000 1.285 101 G CA -0.538 44.563 45.100 0.002 0.000 0.800 101 G HN 0.597 nan 8.290 nan 0.000 0.611 102 T N 1.826 116.376 114.554 -0.007 0.000 2.848 102 T HA 0.583 4.933 4.350 0.000 0.000 0.285 102 T C 0.004 174.777 174.700 0.121 0.000 0.995 102 T CA -0.639 61.528 62.100 0.111 0.000 0.970 102 T CB 1.859 70.825 68.868 0.163 0.000 0.976 102 T HN 0.702 nan 8.240 nan 0.000 0.441 103 K N 2.944 123.444 120.400 0.166 0.000 2.213 103 K HA 0.522 4.843 4.320 0.000 0.000 0.270 103 K C -1.107 175.585 176.600 0.152 0.000 1.002 103 K CA -0.841 55.568 56.287 0.203 0.000 0.868 103 K CB 0.735 33.415 32.500 0.300 0.000 1.093 103 K HN 0.319 nan 8.250 nan 0.000 0.454 104 L N 4.893 126.212 121.223 0.160 0.000 2.272 104 L HA 0.264 4.604 4.340 0.000 0.000 0.284 104 L C -0.456 176.449 176.870 0.059 0.000 1.045 104 L CA 0.077 54.948 54.840 0.053 0.000 0.842 104 L CB 0.947 43.104 42.059 0.163 0.000 1.224 104 L HN 0.663 nan 8.230 nan 0.000 0.430 105 E N 4.044 124.214 120.200 -0.051 0.000 2.249 105 E HA 0.246 4.596 4.350 0.000 0.000 0.280 105 E C -0.945 175.687 176.600 0.052 0.000 1.016 105 E CA -0.844 55.631 56.400 0.125 0.000 0.830 105 E CB 1.366 31.278 29.700 0.354 0.000 1.081 105 E HN 0.574 nan 8.360 nan 0.000 0.395 106 L N 3.830 125.093 121.223 0.068 0.000 2.475 106 L HA 0.347 4.687 4.340 0.000 0.000 0.253 106 L C -0.425 176.461 176.870 0.026 0.000 1.198 106 L CA 0.242 55.086 54.840 0.008 0.000 0.814 106 L CB 0.841 42.881 42.059 -0.032 0.000 1.134 106 L HN 0.600 nan 8.230 nan 0.000 0.478 107 K N 1.853 122.228 120.400 -0.042 0.000 2.318 107 K HA 0.727 5.047 4.320 0.000 0.000 0.249 107 K C -1.101 175.348 176.600 -0.253 0.000 0.942 107 K CA -0.737 55.510 56.287 -0.066 0.000 0.808 107 K CB 1.693 34.203 32.500 0.016 0.000 1.189 107 K HN 0.860 nan 8.250 nan 0.000 0.428 108 R N 0.736 120.920 120.500 -0.527 0.000 2.829 108 R HA 0.619 4.959 4.340 0.000 0.000 0.267 108 R C -1.409 174.650 176.300 -0.402 0.000 1.051 108 R CA -1.106 54.708 56.100 -0.477 0.000 0.927 108 R CB 0.495 30.485 30.300 -0.518 0.000 1.292 108 R HN 0.493 nan 8.270 nan 0.000 0.445 109 A N 1.118 123.809 122.820 -0.215 0.000 2.386 109 A HA 0.312 4.632 4.320 0.000 0.000 0.248 109 A C -0.389 177.219 177.584 0.041 0.000 1.082 109 A CA -0.607 51.398 52.037 -0.053 0.000 0.789 109 A CB -0.065 18.920 19.000 -0.026 0.000 1.025 109 A HN 0.640 nan 8.150 nan 0.000 0.490 110 N N -0.095 118.701 118.700 0.159 0.000 2.344 110 N HA 0.387 5.127 4.740 0.000 0.000 0.236 110 N C -0.275 175.365 175.510 0.216 0.000 1.279 110 N CA 1.219 54.430 53.050 0.268 0.000 0.882 110 N CB 0.646 39.256 38.487 0.205 0.000 1.110 110 N HN 0.905 nan 8.380 nan 0.000 0.436 111 A N -0.030 122.973 122.820 0.305 0.000 2.485 111 A HA 0.641 4.961 4.320 0.000 0.000 0.285 111 A C -0.675 177.067 177.584 0.262 0.000 1.045 111 A CA -0.738 51.438 52.037 0.231 0.000 0.792 111 A CB 0.647 19.760 19.000 0.189 0.000 1.307 111 A HN 0.693 nan 8.150 nan 0.000 0.406 112 A N 4.192 127.123 122.820 0.185 0.000 2.340 112 A HA 0.819 5.139 4.320 0.000 0.000 0.268 112 A C -2.143 175.484 177.584 0.071 0.000 1.100 112 A CA -1.352 50.764 52.037 0.132 0.000 0.803 112 A CB -0.103 18.964 19.000 0.112 0.000 1.043 112 A HN 0.613 nan 8.150 nan 0.000 0.488 113 P HA 0.230 nan 4.420 nan 0.000 0.276 113 P C -0.555 176.762 177.300 0.028 0.000 1.244 113 P CA -0.062 63.061 63.100 0.038 0.000 0.801 113 P CB 0.855 32.514 31.700 -0.068 0.000 1.006 114 T N 1.507 116.094 114.554 0.056 0.000 2.733 114 T HA 0.308 4.658 4.350 0.000 0.000 0.294 114 T C 0.138 174.858 174.700 0.032 0.000 0.956 114 T CA -0.263 61.861 62.100 0.039 0.000 0.987 114 T CB 0.215 69.114 68.868 0.052 0.000 0.920 114 T HN 0.088 nan 8.240 nan 0.000 0.470 115 V N 3.066 122.978 119.914 -0.002 0.000 2.532 115 V HA 0.748 4.868 4.120 0.000 0.000 0.295 115 V C 0.251 176.325 176.094 -0.035 0.000 1.041 115 V CA -0.620 61.667 62.300 -0.021 0.000 0.926 115 V CB 1.913 33.698 31.823 -0.063 0.000 0.992 115 V HN 0.828 nan 8.190 nan 0.000 0.457 116 S N 3.373 119.048 115.700 -0.041 0.000 2.572 116 S HA 0.690 5.160 4.470 0.000 0.000 0.274 116 S C -1.224 173.236 174.600 -0.234 0.000 1.150 116 S CA -0.443 57.668 58.200 -0.148 0.000 0.944 116 S CB 1.349 64.524 63.200 -0.042 0.000 1.071 116 S HN 0.695 nan 8.310 nan 0.000 0.479 117 I N 3.960 124.288 120.570 -0.402 0.000 2.509 117 I HA 0.665 4.835 4.170 0.000 0.000 0.293 117 I C -1.870 173.924 176.117 -0.538 0.000 1.020 117 I CA -1.019 60.151 61.300 -0.217 0.000 1.088 117 I CB 1.011 39.060 38.000 0.082 0.000 1.267 117 I HN 0.616 nan 8.210 nan 0.000 0.430 118 F N 7.912 127.933 119.950 0.118 0.000 2.507 118 F HA 0.541 5.068 4.527 0.000 0.000 0.328 118 F C -2.180 173.533 175.800 -0.144 0.000 1.136 118 F CA -2.061 55.915 58.000 -0.040 0.000 0.930 118 F CB 1.472 40.458 39.000 -0.023 0.000 1.166 118 F HN 0.254 nan 8.300 nan 0.000 0.436 119 P HA 0.253 nan 4.420 nan 0.000 0.274 119 P C -2.708 174.435 177.300 -0.262 0.000 1.256 119 P CA -1.572 61.147 63.100 -0.636 0.000 0.795 119 P CB 0.294 31.246 31.700 -1.247 0.000 1.038 120 P HA 0.062 nan 4.420 nan 0.000 0.269 120 P C 0.182 177.370 177.300 -0.187 0.000 1.215 120 P CA 0.133 63.059 63.100 -0.290 0.000 0.780 120 P CB 0.198 31.587 31.700 -0.519 0.000 0.898 121 S N 0.497 116.113 115.700 -0.141 0.000 2.564 121 S HA 0.065 4.535 4.470 0.000 0.000 0.278 121 S C 1.330 175.881 174.600 -0.082 0.000 1.333 121 S CA -0.117 58.026 58.200 -0.095 0.000 1.048 121 S CB -0.208 62.941 63.200 -0.085 0.000 0.900 121 S HN 0.411 nan 8.310 nan 0.000 0.505 122 T N 4.429 118.953 114.554 -0.051 0.000 2.803 122 T HA -0.106 4.244 4.350 0.000 0.000 0.269 122 T C 1.507 176.187 174.700 -0.033 0.000 1.052 122 T CA 1.742 63.823 62.100 -0.030 0.000 1.136 122 T CB -0.247 68.614 68.868 -0.012 0.000 0.864 122 T HN 0.741 nan 8.240 nan 0.000 0.467 123 E N 1.041 121.217 120.200 -0.040 0.000 2.028 123 E HA -0.187 4.163 4.350 0.000 0.000 0.191 123 E C 2.354 178.927 176.600 -0.046 0.000 0.988 123 E CA 0.906 57.284 56.400 -0.037 0.000 0.799 123 E CB -0.227 29.450 29.700 -0.038 0.000 0.755 123 E HN 0.511 nan 8.360 nan 0.000 0.447 124 Q N 0.905 120.666 119.800 -0.065 0.000 2.181 124 Q HA -0.186 4.154 4.340 0.000 0.000 0.205 124 Q C 2.249 178.206 176.000 -0.072 0.000 0.980 124 Q CA 0.982 56.741 55.803 -0.075 0.000 0.862 124 Q CB 0.001 28.678 28.738 -0.102 0.000 0.905 124 Q HN 0.302 nan 8.270 nan 0.000 0.429 125 L N 0.012 121.191 121.223 -0.074 0.000 2.005 125 L HA -0.115 4.225 4.340 0.000 0.000 0.207 125 L C 2.361 179.220 176.870 -0.019 0.000 1.072 125 L CA 0.882 55.692 54.840 -0.050 0.000 0.744 125 L CB -0.620 41.420 42.059 -0.032 0.000 0.895 125 L HN 0.250 nan 8.230 nan 0.000 0.433 126 A N -0.631 122.180 122.820 -0.016 0.000 2.285 126 A HA -0.175 4.145 4.320 0.000 0.000 0.214 126 A C 1.753 179.331 177.584 -0.010 0.000 1.188 126 A CA 1.822 53.855 52.037 -0.007 0.000 0.707 126 A CB -0.871 18.124 19.000 -0.009 0.000 0.771 126 A HN 0.561 nan 8.150 nan 0.000 0.488 127 T N -6.026 108.518 114.554 -0.016 0.000 3.231 127 T HA 0.436 4.786 4.350 0.000 0.000 0.292 127 T C 1.124 175.816 174.700 -0.014 0.000 1.001 127 T CA 0.937 63.027 62.100 -0.016 0.000 0.920 127 T CB -0.164 68.690 68.868 -0.023 0.000 1.140 127 T HN 1.692 nan 8.240 nan 0.000 0.525 128 G N 0.242 109.037 108.800 -0.008 0.000 2.166 128 G HA2 -0.040 3.920 3.960 0.000 0.000 0.260 128 G HA3 -0.040 3.920 3.960 0.000 0.000 0.260 128 G C 0.456 175.351 174.900 -0.009 0.000 0.986 128 G CA 0.014 45.115 45.100 0.001 0.000 0.683 128 G HN 1.206 nan 8.290 nan 0.000 0.527 129 G N -1.455 107.324 108.800 -0.034 0.000 2.537 129 G HA2 0.938 4.898 3.960 0.000 0.000 0.323 129 G HA3 0.938 4.898 3.960 0.000 0.000 0.323 129 G C -0.455 174.382 174.900 -0.105 0.000 1.207 129 G CA -0.183 44.884 45.100 -0.055 0.000 0.976 129 G HN 1.721 nan 8.290 nan 0.000 0.487 130 A N 0.256 122.991 122.820 -0.141 0.000 2.509 130 A HA 0.676 4.996 4.320 0.000 0.000 0.282 130 A C -0.526 176.904 177.584 -0.258 0.000 1.054 130 A CA -0.440 51.437 52.037 -0.267 0.000 0.820 130 A CB 1.080 19.848 19.000 -0.387 0.000 1.333 130 A HN 0.832 nan 8.150 nan 0.000 0.409 131 S N 0.970 116.523 115.700 -0.244 0.000 2.454 131 S HA 0.645 5.115 4.470 0.000 0.000 0.306 131 S C -0.105 174.363 174.600 -0.220 0.000 1.100 131 S CA -0.551 57.522 58.200 -0.211 0.000 1.087 131 S CB 1.590 64.706 63.200 -0.138 0.000 1.019 131 S HN 0.712 nan 8.310 nan 0.000 0.480 132 V N 3.471 123.231 119.914 -0.257 0.000 2.472 132 V HA 0.557 4.677 4.120 0.000 0.000 0.290 132 V C -0.197 175.903 176.094 0.010 0.000 1.037 132 V CA -0.605 61.616 62.300 -0.130 0.000 0.908 132 V CB 1.562 33.239 31.823 -0.243 0.000 0.985 132 V HN 0.668 nan 8.190 nan 0.000 0.454 133 V N 2.988 123.071 119.914 0.280 0.000 2.680 133 V HA 0.478 4.598 4.120 0.000 0.000 0.309 133 V C -0.450 176.008 176.094 0.606 0.000 1.052 133 V CA -0.532 62.012 62.300 0.407 0.000 0.908 133 V CB 1.926 33.902 31.823 0.255 0.000 1.001 133 V HN 1.010 nan 8.190 nan 0.000 0.431 134 c N 6.517 125.446 118.600 0.548 0.000 2.344 134 c HA 0.693 5.263 4.570 0.000 0.000 0.326 134 c C -0.576 173.659 174.090 0.243 0.000 1.201 134 c CA -0.539 55.980 56.329 0.316 0.000 1.410 134 c CB -0.578 41.942 42.510 0.017 0.000 2.070 134 c HN 0.849 nan 8.230 nan 0.000 0.445 135 L N 6.695 128.075 121.223 0.261 0.000 2.282 135 L HA 0.573 4.913 4.340 0.000 0.000 0.288 135 L C 0.172 177.126 176.870 0.140 0.000 1.033 135 L CA -0.147 54.824 54.840 0.219 0.000 0.807 135 L CB 1.349 43.573 42.059 0.275 0.000 1.209 135 L HN 0.487 nan 8.230 nan 0.000 0.423 136 M N 4.751 124.426 119.600 0.125 0.000 2.027 136 M HA 0.373 4.853 4.480 0.000 0.000 0.329 136 M C -1.086 175.347 176.300 0.223 0.000 0.971 136 M CA -0.116 55.236 55.300 0.087 0.000 0.933 136 M CB 0.586 33.183 32.600 -0.005 0.000 1.392 136 M HN 0.635 nan 8.290 nan 0.000 0.394 137 N N 2.245 121.065 118.700 0.200 0.000 2.443 137 N HA 0.403 5.143 4.740 0.000 0.000 0.293 137 N C -0.654 174.987 175.510 0.219 0.000 1.159 137 N CA -0.860 52.322 53.050 0.220 0.000 0.904 137 N CB 1.043 39.609 38.487 0.133 0.000 1.214 137 N HN 0.279 nan 8.380 nan 0.000 0.513 138 K N 0.337 120.807 120.400 0.116 0.000 3.689 138 K HA -0.197 4.123 4.320 0.000 0.000 0.276 138 K C -1.331 175.332 176.600 0.105 0.000 0.932 138 K CA 0.580 56.891 56.287 0.039 0.000 0.758 138 K CB -1.698 30.826 32.500 0.041 0.000 1.500 138 K HN 0.479 nan 8.250 nan 0.000 0.448 139 F N -1.599 118.378 119.950 0.044 0.000 2.594 139 F HA 0.828 5.355 4.527 0.000 0.000 0.335 139 F C -0.443 175.482 175.800 0.210 0.000 1.058 139 F CA -1.495 56.516 58.000 0.017 0.000 0.981 139 F CB 1.365 40.228 39.000 -0.228 0.000 1.289 139 F HN 0.023 nan 8.300 nan 0.000 0.490 140 Y N 1.631 122.174 120.300 0.404 0.000 2.465 140 Y HA 0.416 4.966 4.550 0.000 0.000 0.323 140 Y C -3.032 173.193 175.900 0.542 0.000 1.191 140 Y CA -2.091 56.253 58.100 0.407 0.000 1.082 140 Y CB 2.056 40.609 38.460 0.156 0.000 1.334 140 Y HN 0.579 nan 8.280 nan 0.000 0.449 141 P HA 0.150 nan 4.420 nan 0.000 0.275 141 P C 0.146 177.533 177.300 0.144 0.000 1.266 141 P CA -0.107 62.602 63.100 -0.652 0.000 0.793 141 P CB 1.132 32.562 31.700 -0.450 0.000 1.074 142 R N -0.068 120.454 120.500 0.036 0.000 2.193 142 R HA -0.099 4.241 4.340 0.000 0.000 0.229 142 R C -0.283 176.113 176.300 0.160 0.000 1.110 142 R CA 1.060 57.196 56.100 0.059 0.000 0.988 142 R CB -0.527 29.491 30.300 -0.470 0.000 0.871 142 R HN 0.507 nan 8.270 nan 0.000 0.458 143 D N 0.280 120.728 120.400 0.080 0.000 2.389 143 D HA 0.297 4.937 4.640 0.000 0.000 0.247 143 D C -0.208 176.151 176.300 0.098 0.000 1.128 143 D CA 0.539 54.562 54.000 0.038 0.000 0.884 143 D CB 1.304 42.089 40.800 -0.026 0.000 1.194 143 D HN 0.192 nan 8.370 nan 0.000 0.441 144 I N 0.071 120.647 120.570 0.010 0.000 2.890 144 I HA 0.381 4.551 4.170 0.000 0.000 0.301 144 I C -1.683 174.380 176.117 -0.088 0.000 1.579 144 I CA -0.396 60.869 61.300 -0.057 0.000 0.959 144 I CB 1.541 39.335 38.000 -0.343 0.000 1.368 144 I HN 0.509 nan 8.210 nan 0.000 0.536 145 S N 3.860 119.497 115.700 -0.105 0.000 2.540 145 S HA 0.865 5.335 4.470 0.000 0.000 0.275 145 S C -1.571 172.960 174.600 -0.115 0.000 1.123 145 S CA -0.629 57.520 58.200 -0.086 0.000 0.907 145 S CB 1.849 65.014 63.200 -0.058 0.000 1.081 145 S HN 0.515 nan 8.310 nan 0.000 0.476 146 V N 2.174 122.024 119.914 -0.107 0.000 2.680 146 V HA 0.671 4.791 4.120 0.000 0.000 0.309 146 V C -0.439 175.571 176.094 -0.139 0.000 1.052 146 V CA -0.688 61.517 62.300 -0.158 0.000 0.908 146 V CB 1.900 33.621 31.823 -0.170 0.000 1.001 146 V HN 0.962 nan 8.190 nan 0.000 0.431 147 K N 2.411 122.688 120.400 -0.204 0.000 2.468 147 K HA 0.467 4.787 4.320 0.000 0.000 0.252 147 K C -1.747 174.717 176.600 -0.227 0.000 0.932 147 K CA -0.536 55.675 56.287 -0.126 0.000 0.794 147 K CB 2.470 34.937 32.500 -0.054 0.000 1.241 147 K HN 0.600 nan 8.250 nan 0.000 0.428 148 W N 2.069 123.376 121.300 0.012 0.000 2.381 148 W HA 0.386 5.046 4.660 -0.000 0.000 0.329 148 W C -0.116 176.403 176.519 0.000 0.000 1.157 148 W CA -0.296 57.063 57.345 0.025 0.000 1.240 148 W CB 1.149 30.638 29.460 0.047 0.000 1.199 148 W HN 0.177 nan 8.180 nan 0.000 0.579 149 K N 3.604 124.164 120.400 0.267 0.000 2.615 149 K HA 0.394 4.714 4.320 0.000 0.000 0.249 149 K C -1.238 175.377 176.600 0.026 0.000 0.977 149 K CA -0.684 55.663 56.287 0.100 0.000 0.833 149 K CB 1.783 34.296 32.500 0.022 0.000 1.208 149 K HN 0.323 nan 8.250 nan 0.000 0.443 150 I N 3.255 123.776 120.570 -0.082 0.000 2.304 150 I HA 0.092 4.262 4.170 0.000 0.000 0.291 150 I C -0.263 175.704 176.117 -0.249 0.000 1.018 150 I CA -0.205 60.894 61.300 -0.334 0.000 1.260 150 I CB 0.831 38.531 38.000 -0.500 0.000 1.390 150 I HN 0.680 nan 8.210 nan 0.000 0.475 151 D N 5.794 126.037 120.400 -0.262 0.000 2.705 151 D HA -0.185 4.455 4.640 0.000 0.000 0.240 151 D C 1.141 177.389 176.300 -0.086 0.000 1.137 151 D CA 1.235 55.149 54.000 -0.144 0.000 0.677 151 D CB -0.916 39.842 40.800 -0.070 0.000 1.049 151 D HN 1.142 nan 8.370 nan 0.000 0.427 152 G N -0.794 107.958 108.800 -0.079 0.000 2.257 152 G HA2 -0.365 3.595 3.960 0.000 0.000 0.267 152 G HA3 -0.365 3.595 3.960 0.000 0.000 0.267 152 G C 0.556 175.436 174.900 -0.034 0.000 0.984 152 G CA 0.908 45.979 45.100 -0.048 0.000 0.626 152 G HN 0.532 nan 8.290 nan 0.000 0.540 153 T N 1.435 115.966 114.554 -0.037 0.000 2.733 153 T HA 0.468 4.818 4.350 0.000 0.000 0.294 153 T C 0.323 175.022 174.700 -0.002 0.000 0.956 153 T CA -0.086 62.002 62.100 -0.020 0.000 0.987 153 T CB 1.604 70.461 68.868 -0.019 0.000 0.920 153 T HN 0.471 nan 8.240 nan 0.000 0.470 154 E N 2.271 122.478 120.200 0.012 0.000 2.508 154 E HA 0.054 4.404 4.350 0.000 0.000 0.266 154 E C 0.208 176.836 176.600 0.046 0.000 1.010 154 E CA 0.142 56.564 56.400 0.036 0.000 0.955 154 E CB 0.472 30.188 29.700 0.026 0.000 0.946 154 E HN 0.331 nan 8.360 nan 0.000 0.454 155 R N 2.348 122.902 120.500 0.089 0.000 2.836 155 R HA 0.444 4.784 4.340 0.000 0.000 0.269 155 R C -1.746 174.606 176.300 0.086 0.000 1.010 155 R CA -0.729 55.416 56.100 0.074 0.000 0.930 155 R CB 1.495 31.838 30.300 0.072 0.000 1.218 155 R HN 0.514 nan 8.270 nan 0.000 0.473 156 N N 0.700 119.427 118.700 0.045 0.000 2.629 156 N HA 0.399 5.139 4.740 0.000 0.000 0.277 156 N C -1.324 174.192 175.510 0.010 0.000 1.188 156 N CA 0.109 53.183 53.050 0.040 0.000 0.835 156 N CB 1.862 40.374 38.487 0.042 0.000 1.420 156 N HN 0.776 nan 8.380 nan 0.000 0.542 157 G N 0.840 109.635 108.800 -0.009 0.000 5.371 157 G HA2 0.139 4.099 3.960 0.000 0.000 0.208 157 G HA3 0.139 4.099 3.960 0.000 0.000 0.208 157 G C -0.227 174.644 174.900 -0.049 0.000 0.815 157 G CA -0.030 45.053 45.100 -0.028 0.000 0.735 157 G HN 0.287 nan 8.290 nan 0.000 0.284 158 V N 0.605 120.510 119.914 -0.015 0.000 2.953 158 V HA 0.681 4.801 4.120 0.000 0.000 0.304 158 V C -0.124 175.994 176.094 0.039 0.000 1.073 158 V CA -0.538 61.769 62.300 0.012 0.000 1.064 158 V CB 1.794 33.702 31.823 0.141 0.000 1.047 158 V HN 0.166 nan 8.190 nan 0.000 0.478 159 L N 3.129 124.391 121.223 0.065 0.000 2.476 159 L HA 0.475 4.815 4.340 0.000 0.000 0.269 159 L C -0.423 176.508 176.870 0.103 0.000 0.965 159 L CA 0.112 54.989 54.840 0.063 0.000 0.845 159 L CB 1.661 43.739 42.059 0.031 0.000 1.259 159 L HN 0.727 nan 8.230 nan 0.000 0.403 160 N N 1.507 120.261 118.700 0.089 0.000 2.443 160 N HA 0.802 5.542 4.740 0.000 0.000 0.293 160 N C -1.175 174.377 175.510 0.070 0.000 1.159 160 N CA -0.775 52.330 53.050 0.093 0.000 0.904 160 N CB 2.049 40.583 38.487 0.079 0.000 1.214 160 N HN 0.391 nan 8.380 nan 0.000 0.513 161 S N 0.670 116.416 115.700 0.077 0.000 2.584 161 S HA 0.350 4.820 4.470 0.000 0.000 0.280 161 S C -1.491 173.157 174.600 0.081 0.000 1.162 161 S CA -0.756 57.483 58.200 0.065 0.000 0.951 161 S CB 0.649 63.885 63.200 0.060 0.000 1.108 161 S HN 0.386 nan 8.310 nan 0.000 0.464 162 V N 2.571 122.525 119.914 0.067 0.000 2.555 162 V HA 0.899 5.019 4.120 0.000 0.000 0.302 162 V C 0.503 176.639 176.094 0.070 0.000 1.038 162 V CA -0.279 62.071 62.300 0.083 0.000 0.887 162 V CB 0.905 32.759 31.823 0.051 0.000 0.991 162 V HN 0.965 nan 8.190 nan 0.000 0.434 163 T N 1.339 115.950 114.554 0.095 0.000 2.753 163 T HA 0.392 4.742 4.350 0.000 0.000 0.309 163 T C -0.117 174.669 174.700 0.144 0.000 1.043 163 T CA 0.113 62.272 62.100 0.097 0.000 0.964 163 T CB 0.807 69.729 68.868 0.089 0.000 1.206 163 T HN 0.907 nan 8.240 nan 0.000 0.528 164 D N -1.009 119.483 120.400 0.153 0.000 2.326 164 D HA 0.222 4.862 4.640 0.000 0.000 0.251 164 D C -0.301 176.143 176.300 0.240 0.000 1.023 164 D CA -0.572 53.559 54.000 0.219 0.000 0.966 164 D CB 1.189 42.072 40.800 0.137 0.000 1.156 164 D HN 0.627 nan 8.370 nan 0.000 0.494 165 Q N 1.255 121.216 119.800 0.269 0.000 2.269 165 Q HA -0.047 4.293 4.340 0.000 0.000 0.300 165 Q C -0.636 175.307 176.000 -0.096 0.000 1.070 165 Q CA 0.102 55.811 55.803 -0.157 0.000 0.957 165 Q CB 0.511 29.161 28.738 -0.146 0.000 1.131 165 Q HN 0.395 nan 8.270 nan 0.000 0.377 166 D N 1.857 122.162 120.400 -0.159 0.000 2.390 166 D HA -0.040 4.600 4.640 0.000 0.000 0.249 166 D C 0.683 176.941 176.300 -0.071 0.000 1.144 166 D CA 0.277 54.226 54.000 -0.085 0.000 0.880 166 D CB 1.077 41.825 40.800 -0.087 0.000 1.182 166 D HN 0.674 nan 8.370 nan 0.000 0.451 167 S N 2.621 118.300 115.700 -0.034 0.000 2.547 167 S HA -0.069 4.401 4.470 0.000 0.000 0.235 167 S C 1.470 176.052 174.600 -0.030 0.000 0.980 167 S CA 0.709 58.895 58.200 -0.023 0.000 0.941 167 S CB 0.117 63.315 63.200 -0.003 0.000 0.763 167 S HN 0.471 nan 8.310 nan 0.000 0.532 168 A N 1.835 124.632 122.820 -0.038 0.000 2.085 168 A HA 0.248 4.568 4.320 0.000 0.000 0.208 168 A C 1.447 179.001 177.584 -0.050 0.000 1.191 168 A CA 0.733 52.748 52.037 -0.036 0.000 0.799 168 A CB 0.174 19.159 19.000 -0.025 0.000 0.877 168 A HN 0.659 nan 8.150 nan 0.000 0.473 169 D N -3.375 116.983 120.400 -0.070 0.000 2.563 169 D HA 0.117 4.757 4.640 0.000 0.000 0.256 169 D C 0.231 176.455 176.300 -0.127 0.000 1.400 169 D CA 0.715 54.666 54.000 -0.083 0.000 0.800 169 D CB -0.696 40.067 40.800 -0.062 0.000 1.145 169 D HN -0.020 nan 8.370 nan 0.000 0.501 170 S N -0.391 115.222 115.700 -0.144 0.000 3.473 170 S HA -0.191 4.279 4.470 0.000 0.000 0.339 170 S C 0.681 175.107 174.600 -0.289 0.000 1.148 170 S CA 1.255 59.330 58.200 -0.208 0.000 0.969 170 S CB -2.417 60.657 63.200 -0.210 0.000 0.936 170 S HN 0.875 nan 8.310 nan 0.000 0.530 171 T N -1.568 112.830 114.554 -0.260 0.000 2.884 171 T HA 0.737 5.087 4.350 0.000 0.000 0.277 171 T C -0.329 174.053 174.700 -0.530 0.000 0.976 171 T CA -0.579 61.348 62.100 -0.289 0.000 0.956 171 T CB 0.835 69.616 68.868 -0.146 0.000 1.113 171 T HN 0.129 nan 8.240 nan 0.000 0.554 172 Y N -0.825 119.193 120.300 -0.470 0.000 2.524 172 Y HA 0.670 5.220 4.550 0.000 0.000 0.344 172 Y C 0.337 175.722 175.900 -0.860 0.000 1.012 172 Y CA -0.969 56.730 58.100 -0.669 0.000 1.068 172 Y CB 2.592 40.535 38.460 -0.862 0.000 1.249 172 Y HN 0.764 nan 8.280 nan 0.000 0.468 173 S N 2.803 118.406 115.700 -0.163 0.000 2.570 173 S HA 0.725 5.195 4.470 0.000 0.000 0.286 173 S C -1.219 173.540 174.600 0.265 0.000 1.099 173 S CA -0.857 57.400 58.200 0.095 0.000 0.913 173 S CB 1.786 65.037 63.200 0.084 0.000 1.085 173 S HN 0.662 nan 8.310 nan 0.000 0.480 174 M N 1.944 121.766 119.600 0.371 0.000 2.501 174 M HA 0.620 5.100 4.480 0.000 0.000 0.293 174 M C -1.435 174.970 176.300 0.176 0.000 1.192 174 M CA -0.355 55.101 55.300 0.260 0.000 0.886 174 M CB 2.114 34.879 32.600 0.275 0.000 1.710 174 M HN 0.604 nan 8.290 nan 0.000 0.457 175 S N 1.821 117.607 115.700 0.144 0.000 2.532 175 S HA 0.675 5.145 4.470 0.000 0.000 0.299 175 S C -1.449 173.245 174.600 0.157 0.000 1.105 175 S CA -0.463 57.823 58.200 0.144 0.000 1.018 175 S CB 1.656 64.927 63.200 0.117 0.000 1.021 175 S HN 0.724 nan 8.310 nan 0.000 0.483 176 S N 3.120 118.951 115.700 0.218 0.000 2.521 176 S HA 0.712 5.182 4.470 0.000 0.000 0.295 176 S C -0.756 174.097 174.600 0.422 0.000 1.098 176 S CA -0.339 58.045 58.200 0.307 0.000 0.999 176 S CB 1.560 64.964 63.200 0.340 0.000 1.034 176 S HN 0.697 nan 8.310 nan 0.000 0.483 177 T N 4.982 119.700 114.554 0.273 0.000 2.855 177 T HA 0.539 4.889 4.350 0.000 0.000 0.281 177 T C -1.311 173.283 174.700 -0.178 0.000 1.007 177 T CA -0.538 61.608 62.100 0.077 0.000 1.009 177 T CB 1.149 70.031 68.868 0.024 0.000 0.983 177 T HN 0.556 nan 8.240 nan 0.000 0.455 178 L N 3.497 124.424 121.223 -0.492 0.000 2.442 178 L HA 0.511 4.851 4.340 0.000 0.000 0.261 178 L C -0.685 175.944 176.870 -0.402 0.000 1.000 178 L CA -0.330 54.091 54.840 -0.698 0.000 0.882 178 L CB 0.966 42.109 42.059 -1.526 0.000 1.207 178 L HN 0.548 nan 8.230 nan 0.000 0.443 179 S N 6.059 121.615 115.700 -0.239 0.000 2.475 179 S HA 0.749 5.219 4.470 0.000 0.000 0.281 179 S C -0.051 174.481 174.600 -0.114 0.000 1.198 179 S CA -0.343 57.761 58.200 -0.159 0.000 1.063 179 S CB 1.027 64.163 63.200 -0.107 0.000 0.972 179 S HN 0.544 nan 8.310 nan 0.000 0.486 180 L N 1.728 122.897 121.223 -0.090 0.000 2.303 180 L HA 0.619 4.959 4.340 0.000 0.000 0.256 180 L C 0.553 177.423 176.870 0.001 0.000 1.034 180 L CA -1.202 53.627 54.840 -0.018 0.000 0.832 180 L CB 1.900 43.989 42.059 0.050 0.000 1.403 180 L HN 0.571 nan 8.230 nan 0.000 0.419 181 T N -3.136 111.444 114.554 0.043 0.000 2.849 181 T HA 0.170 4.520 4.350 0.000 0.000 0.284 181 T C 0.793 175.546 174.700 0.089 0.000 1.004 181 T CA -0.473 61.654 62.100 0.044 0.000 1.021 181 T CB 1.631 70.529 68.868 0.051 0.000 1.013 181 T HN 0.760 nan 8.240 nan 0.000 0.527 182 K N 0.888 121.333 120.400 0.074 0.000 2.026 182 K HA -0.110 4.210 4.320 0.000 0.000 0.208 182 K C 2.430 179.134 176.600 0.174 0.000 1.048 182 K CA 1.359 57.721 56.287 0.125 0.000 0.929 182 K CB -0.944 31.603 32.500 0.078 0.000 0.713 182 K HN 0.742 nan 8.250 nan 0.000 0.439 183 A N 1.528 124.417 122.820 0.115 0.000 1.859 183 A HA -0.277 4.043 4.320 0.000 0.000 0.217 183 A C 1.954 179.616 177.584 0.129 0.000 1.198 183 A CA 2.380 54.477 52.037 0.100 0.000 0.629 183 A CB -1.127 17.913 19.000 0.067 0.000 0.830 183 A HN 0.582 nan 8.150 nan 0.000 0.446 184 D N -2.390 118.101 120.400 0.151 0.000 2.144 184 D HA -0.169 4.471 4.640 0.000 0.000 0.199 184 D C 1.722 178.210 176.300 0.315 0.000 0.984 184 D CA 1.391 55.517 54.000 0.210 0.000 0.834 184 D CB -0.289 40.618 40.800 0.178 0.000 0.955 184 D HN 0.527 nan 8.370 nan 0.000 0.465 185 Y N 1.163 121.567 120.300 0.173 0.000 2.256 185 Y HA -0.163 4.387 4.550 0.000 0.000 0.288 185 Y C 1.907 177.970 175.900 0.271 0.000 1.155 185 Y CA 1.671 59.902 58.100 0.218 0.000 1.203 185 Y CB -0.192 38.309 38.460 0.068 0.000 0.980 185 Y HN 0.083 nan 8.280 nan 0.000 0.530 186 Q N -0.733 119.126 119.800 0.098 0.000 2.389 186 Q HA -0.040 4.300 4.340 0.000 0.000 0.204 186 Q C 1.735 177.715 176.000 -0.033 0.000 0.944 186 Q CA 1.026 56.820 55.803 -0.015 0.000 0.908 186 Q CB -0.033 28.744 28.738 0.066 0.000 1.002 186 Q HN 0.538 nan 8.270 nan 0.000 0.493 187 S N -0.620 115.075 115.700 -0.008 0.000 2.660 187 S HA 0.115 4.585 4.470 0.000 0.000 0.227 187 S C -0.235 174.126 174.600 -0.399 0.000 0.948 187 S CA -0.402 57.700 58.200 -0.163 0.000 0.948 187 S CB -0.035 63.059 63.200 -0.177 0.000 0.779 187 S HN 0.248 nan 8.310 nan 0.000 0.487 188 H N -0.483 118.520 119.070 -0.113 0.000 2.941 188 H HA 0.613 5.169 4.556 -0.000 0.000 0.344 188 H C 0.039 175.226 175.328 -0.235 0.000 1.235 188 H CA -1.030 54.899 56.048 -0.198 0.000 1.149 188 H CB 1.170 30.754 29.762 -0.296 0.000 1.885 188 H HN 0.096 nan 8.280 nan 0.000 0.558 189 N N -0.617 117.982 118.700 -0.169 0.000 2.509 189 N HA 0.105 4.845 4.740 0.000 0.000 0.254 189 N C -0.845 174.527 175.510 -0.230 0.000 1.064 189 N CA -0.244 52.714 53.050 -0.154 0.000 0.865 189 N CB 1.326 39.757 38.487 -0.094 0.000 1.659 189 N HN 0.328 nan 8.380 nan 0.000 0.495 190 L N 1.464 122.488 121.223 -0.332 0.000 2.295 190 L HA 0.502 4.842 4.340 0.000 0.000 0.281 190 L C -1.495 175.103 176.870 -0.452 0.000 1.018 190 L CA -0.766 53.889 54.840 -0.308 0.000 0.841 190 L CB 0.387 42.349 42.059 -0.163 0.000 1.218 190 L HN 0.036 nan 8.230 nan 0.000 0.424 191 Y N 2.946 122.997 120.300 -0.414 0.000 2.334 191 Y HA 0.620 5.170 4.550 0.000 0.000 0.328 191 Y C 0.406 176.243 175.900 -0.106 0.000 1.130 191 Y CA -0.283 57.657 58.100 -0.265 0.000 1.163 191 Y CB 2.116 40.298 38.460 -0.463 0.000 1.207 191 Y HN 0.503 nan 8.280 nan 0.000 0.471 192 T N 1.682 116.361 114.554 0.208 0.000 2.933 192 T HA 0.306 4.656 4.350 0.000 0.000 0.305 192 T C -1.613 173.023 174.700 -0.106 0.000 1.092 192 T CA -0.679 61.460 62.100 0.065 0.000 1.008 192 T CB 1.296 70.157 68.868 -0.012 0.000 1.102 192 T HN 0.723 nan 8.240 nan 0.000 0.469 193 c N 3.692 122.117 118.600 -0.293 0.000 2.301 193 c HA 0.692 5.262 4.570 0.000 0.000 0.323 193 c C -0.326 173.566 174.090 -0.330 0.000 1.265 193 c CA -0.280 55.687 56.329 -0.604 0.000 1.503 193 c CB -0.222 41.899 42.510 -0.648 0.000 2.195 193 c HN 0.968 nan 8.230 nan 0.000 0.477 194 Q N 4.555 124.172 119.800 -0.305 0.000 2.331 194 Q HA 0.699 5.039 4.340 0.000 0.000 0.267 194 Q C -1.213 174.672 176.000 -0.192 0.000 1.006 194 Q CA -0.406 55.284 55.803 -0.188 0.000 0.818 194 Q CB 2.027 30.687 28.738 -0.130 0.000 1.276 194 Q HN 0.792 nan 8.270 nan 0.000 0.450 195 V N 2.975 122.794 119.914 -0.158 0.000 2.769 195 V HA 0.762 4.882 4.120 0.000 0.000 0.312 195 V C -1.538 174.493 176.094 -0.104 0.000 1.061 195 V CA -0.446 61.761 62.300 -0.155 0.000 0.931 195 V CB 2.135 33.842 31.823 -0.194 0.000 1.010 195 V HN 0.601 nan 8.190 nan 0.000 0.433 196 V N 5.929 125.791 119.914 -0.087 0.000 2.407 196 V HA 0.442 4.562 4.120 0.000 0.000 0.291 196 V C -0.360 175.734 176.094 0.000 0.000 1.018 196 V CA -0.387 61.888 62.300 -0.041 0.000 0.842 196 V CB 1.160 32.956 31.823 -0.044 0.000 0.996 196 V HN 1.040 nan 8.190 nan 0.000 0.426 197 H N 4.829 123.835 119.070 -0.106 0.000 2.700 197 H HA 0.308 4.864 4.556 0.000 0.000 0.269 197 H C -0.119 175.177 175.328 -0.054 0.000 1.222 197 H CA -1.191 54.794 56.048 -0.105 0.000 1.254 197 H CB 0.648 30.354 29.762 -0.094 0.000 1.413 197 H HN 0.482 nan 8.280 nan 0.000 0.507 198 K N 3.909 124.225 120.400 -0.139 0.000 1.895 198 K HA -0.046 4.274 4.320 0.000 0.000 0.229 198 K C 0.154 176.584 176.600 -0.283 0.000 1.161 198 K CA 0.895 57.088 56.287 -0.156 0.000 1.288 198 K CB -0.630 31.801 32.500 -0.115 0.000 0.962 198 K HN 0.918 nan 8.250 nan 0.000 0.326 199 T N -3.868 110.552 114.554 -0.223 0.000 2.618 199 T HA -0.119 4.231 4.350 0.000 0.000 0.160 199 T C 1.058 175.708 174.700 -0.083 0.000 2.638 199 T CA -0.210 61.774 62.100 -0.193 0.000 0.995 199 T CB -0.855 67.811 68.868 -0.336 0.000 2.550 199 T HN 0.065 nan 8.240 nan 0.000 0.261 200 S N 0.782 116.481 115.700 -0.003 0.000 2.861 200 S HA -0.229 4.241 4.470 0.000 0.000 0.369 200 S C 0.788 175.434 174.600 0.077 0.000 1.502 200 S CA 2.712 60.985 58.200 0.122 0.000 1.048 200 S CB -1.047 62.354 63.200 0.334 0.000 1.124 200 S HN 1.655 nan 8.310 nan 0.000 0.453 201 S N -2.608 113.125 115.700 0.055 0.000 2.565 201 S HA 0.624 5.094 4.470 0.000 0.000 0.269 201 S C 0.370 174.977 174.600 0.012 0.000 1.153 201 S CA -0.013 58.205 58.200 0.031 0.000 0.835 201 S CB 1.767 64.988 63.200 0.035 0.000 1.122 201 S HN 0.108 nan 8.310 nan 0.000 0.462 202 S N 1.757 117.459 115.700 0.004 0.000 2.452 202 S HA 0.212 4.682 4.470 0.000 0.000 0.225 202 S C -1.338 173.257 174.600 -0.007 0.000 1.057 202 S CA 0.360 58.557 58.200 -0.005 0.000 0.949 202 S CB -0.573 62.624 63.200 -0.005 0.000 0.836 202 S HN 0.811 nan 8.310 nan 0.000 0.518 203 P HA 0.078 nan 4.420 nan 0.000 0.240 203 P C 0.310 177.601 177.300 -0.015 0.000 1.186 203 P CA 0.648 63.743 63.100 -0.009 0.000 0.755 203 P CB -0.961 30.736 31.700 -0.006 0.000 0.870 204 V N -4.017 115.888 119.914 -0.015 0.000 3.786 204 V HA -0.212 3.908 4.120 0.000 0.000 0.539 204 V C -0.751 175.324 176.094 -0.031 0.000 0.682 204 V CA 0.044 62.329 62.300 -0.025 0.000 2.102 204 V CB -1.495 30.307 31.823 -0.035 0.000 2.498 204 V HN -0.062 nan 8.190 nan 0.000 0.520 205 V N 3.893 123.778 119.914 -0.047 0.000 2.417 205 V HA 0.934 5.054 4.120 0.000 0.000 0.291 205 V C 0.637 176.686 176.094 -0.074 0.000 1.024 205 V CA 0.099 62.367 62.300 -0.053 0.000 0.861 205 V CB 1.075 32.865 31.823 -0.056 0.000 0.985 205 V HN 2.070 nan 8.190 nan 0.000 0.436 206 A N 5.211 127.994 122.820 -0.063 0.000 2.371 206 A HA 0.939 5.259 4.320 0.000 0.000 0.311 206 A C -0.690 176.859 177.584 -0.057 0.000 1.068 206 A CA -0.764 51.231 52.037 -0.071 0.000 0.744 206 A CB 1.577 20.543 19.000 -0.056 0.000 1.239 206 A HN 0.595 nan 8.150 nan 0.000 0.435 207 K N 2.291 122.652 120.400 -0.064 0.000 2.482 207 K HA 0.491 4.811 4.320 0.000 0.000 0.251 207 K C -1.324 175.281 176.600 0.009 0.000 0.936 207 K CA -0.546 55.723 56.287 -0.031 0.000 0.791 207 K CB 2.286 34.757 32.500 -0.049 0.000 1.213 207 K HN 0.976 nan 8.250 nan 0.000 0.428 208 N N 1.684 120.420 118.700 0.059 0.000 2.853 208 N HA 0.537 5.277 4.740 0.000 0.000 0.258 208 N C -0.919 174.721 175.510 0.216 0.000 1.444 208 N CA -0.663 52.452 53.050 0.108 0.000 0.837 208 N CB 1.768 40.267 38.487 0.020 0.000 1.489 208 N HN 0.383 nan 8.380 nan 0.000 0.529 209 F N -1.716 118.308 119.950 0.123 0.000 2.631 209 F HA 0.567 5.094 4.527 0.000 0.000 0.308 209 F C -1.673 174.221 175.800 0.157 0.000 1.097 209 F CA -0.939 57.133 58.000 0.120 0.000 0.952 209 F CB 1.582 40.657 39.000 0.124 0.000 1.307 209 F HN 0.178 nan 8.300 nan 0.000 0.450 210 N N 3.059 121.910 118.700 0.252 0.000 2.518 210 N HA 0.236 4.976 4.740 0.000 0.000 0.254 210 N C 0.764 176.439 175.510 0.275 0.000 0.979 210 N CA -0.529 52.595 53.050 0.124 0.000 0.930 210 N CB 2.077 40.607 38.487 0.073 0.000 1.152 210 N HN 0.874 nan 8.380 nan 0.000 0.505 211 R N 2.294 122.973 120.500 0.299 0.000 2.190 211 R HA -0.227 4.113 4.340 0.000 0.000 0.255 211 R C 0.778 177.210 176.300 0.219 0.000 1.143 211 R CA 1.803 58.118 56.100 0.358 0.000 0.965 211 R CB -0.090 30.287 30.300 0.128 0.000 0.889 211 R HN 0.585 nan 8.270 nan 0.000 0.448 212 N N 1.788 120.563 118.700 0.125 0.000 2.715 212 N HA -0.091 4.649 4.740 0.000 0.000 0.254 212 N C -1.031 174.538 175.510 0.098 0.000 1.306 212 N CA 0.533 53.635 53.050 0.087 0.000 0.956 212 N CB -0.040 38.474 38.487 0.045 0.000 1.296 212 N HN 0.147 nan 8.380 nan 0.000 0.512 213 E N -0.320 119.962 120.200 0.137 0.000 4.395 213 E HA -0.191 4.159 4.350 0.000 0.000 0.190 213 E C 0.124 176.788 176.600 0.107 0.000 1.926 213 E CA 0.165 56.636 56.400 0.119 0.000 1.001 213 E CB -1.670 28.078 29.700 0.080 0.000 1.026 213 E HN 0.532 nan 8.360 nan 0.000 0.337 214 C N 0.000 119.381 119.300 0.136 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.082 59.018 0.107 0.000 1.963 214 C CB 0.000 27.813 27.740 0.122 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568