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 3adr_1_B DATA FIRST_RESID 2 DATA SEQUENCE PcRGLHSIPA GPVEFPEIAT VYVXcGEKLT VXIDAGVSNS IADFSFLDKL DATA SEQUENCE DYIVLTHLHI DHIGLLPELL QVYKAKVLVK SGFKKYLTSE DGLKKLNESA DATA SEQUENCE EKVLGDLYYV YGGLEKKLDQ DKVIEVEGNE EFDLGGYRXR LIYTPGHARH DATA SEQUENCE HXSVLVDDFL FTGDSAGAYF NGVVIPTTPP VIDYKXYXES LKRQIELKPK DATA SEQUENCE VVGFAHGGLV SPKIXEEHLK QXLSKEEIQI NVDIGGVAGE ILRKQIEVNL DATA SEQUENCE RGLRES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.340 177.300 0.067 0.000 1.155 2 P CA 0.000 63.129 63.100 0.048 0.000 0.800 2 P CB 0.000 31.723 31.700 0.038 0.000 0.726 3 c N 1.281 119.920 118.600 0.064 0.000 2.593 3 c HA 0.730 5.299 4.570 -0.002 0.000 0.409 3 c C 0.066 174.221 174.090 0.108 0.000 1.304 3 c CA 0.164 56.552 56.329 0.099 0.000 2.007 3 c CB -0.674 41.875 42.510 0.065 0.000 2.614 3 c HN 0.433 nan 8.230 nan 0.000 0.585 4 R N 3.071 123.670 120.500 0.165 0.000 2.739 4 R HA 0.679 5.018 4.340 -0.002 0.000 0.271 4 R C 0.173 176.548 176.300 0.124 0.000 1.010 4 R CA 0.475 56.646 56.100 0.119 0.000 0.897 4 R CB 1.131 31.489 30.300 0.097 0.000 1.236 4 R HN 1.495 nan 8.270 nan 0.000 0.466 5 G N 0.392 109.181 108.800 -0.019 0.000 2.660 5 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.215 5 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.215 5 G C -1.677 173.094 174.900 -0.216 0.000 1.345 5 G CA -0.311 44.702 45.100 -0.145 0.000 0.877 5 G HN 0.485 nan 8.290 nan 0.000 0.549 6 L N 0.572 121.589 121.223 -0.343 0.000 2.313 6 L HA 0.846 5.184 4.340 -0.002 0.000 0.283 6 L C -0.433 176.195 176.870 -0.402 0.000 1.013 6 L CA -0.952 53.722 54.840 -0.276 0.000 0.816 6 L CB 1.491 43.371 42.059 -0.299 0.000 1.236 6 L HN 0.704 nan 8.230 nan 0.000 0.419 7 H N 2.263 121.309 119.070 -0.040 0.000 2.505 7 H HA 0.541 5.096 4.556 -0.002 0.000 0.338 7 H C -0.683 174.670 175.328 0.041 0.000 1.057 7 H CA -0.429 55.586 56.048 -0.056 0.000 1.202 7 H CB 1.807 31.485 29.762 -0.139 0.000 1.466 7 H HN 0.522 nan 8.280 nan 0.000 0.499 8 S N 4.538 120.293 115.700 0.091 0.000 2.532 8 S HA 0.392 4.861 4.470 -0.002 0.000 0.318 8 S C -0.768 173.814 174.600 -0.031 0.000 1.083 8 S CA -0.761 57.455 58.200 0.026 0.000 1.131 8 S CB -0.330 62.938 63.200 0.115 0.000 0.973 8 S HN 0.426 nan 8.310 nan 0.000 0.468 9 I N 7.063 127.607 120.570 -0.043 0.000 2.354 9 I HA 0.429 4.598 4.170 -0.002 0.000 0.292 9 I C -2.238 173.845 176.117 -0.055 0.000 0.989 9 I CA -2.974 58.317 61.300 -0.014 0.000 1.188 9 I CB 1.302 39.358 38.000 0.094 0.000 1.342 9 I HN 0.405 nan 8.210 nan 0.000 0.457 10 P HA 0.158 nan 4.420 nan 0.000 0.271 10 P C -0.147 177.128 177.300 -0.042 0.000 1.226 10 P CA -0.183 62.898 63.100 -0.032 0.000 0.765 10 P CB 1.238 32.944 31.700 0.009 0.000 0.835 11 A N 3.207 126.005 122.820 -0.036 0.000 2.594 11 A HA 0.516 4.835 4.320 -0.002 0.000 0.292 11 A C 0.863 178.425 177.584 -0.036 0.000 1.026 11 A CA -0.223 51.804 52.037 -0.018 0.000 0.983 11 A CB -0.078 18.945 19.000 0.039 0.000 1.233 11 A HN 0.553 nan 8.150 nan 0.000 0.519 12 G N 0.632 109.410 108.800 -0.036 0.000 2.525 12 G HA2 0.567 4.526 3.960 -0.002 0.000 0.287 12 G HA3 0.567 4.526 3.960 -0.002 0.000 0.287 12 G C -2.502 172.418 174.900 0.033 0.000 1.350 12 G CA -1.559 43.520 45.100 -0.034 0.000 1.039 12 G HN 0.187 nan 8.290 nan 0.000 0.513 13 P HA 0.114 nan 4.420 nan 0.000 0.274 13 P C 1.144 178.507 177.300 0.104 0.000 1.256 13 P CA -0.399 62.766 63.100 0.109 0.000 0.795 13 P CB 1.325 33.121 31.700 0.161 0.000 1.038 14 V N 0.862 120.824 119.914 0.079 0.000 2.568 14 V HA -0.223 3.896 4.120 -0.002 0.000 0.253 14 V C 2.233 178.380 176.094 0.088 0.000 1.072 14 V CA 2.068 64.410 62.300 0.069 0.000 1.084 14 V CB -1.522 30.328 31.823 0.044 0.000 0.676 14 V HN 0.547 nan 8.190 nan 0.000 0.469 15 E N -1.100 119.162 120.200 0.103 0.000 2.274 15 E HA -0.041 4.308 4.350 -0.002 0.000 0.194 15 E C 0.481 177.190 176.600 0.183 0.000 0.996 15 E CA 0.661 57.123 56.400 0.103 0.000 0.840 15 E CB 0.126 29.878 29.700 0.087 0.000 0.772 15 E HN 0.472 nan 8.360 nan 0.000 0.491 16 F N -0.841 119.125 119.950 0.026 0.000 3.256 16 F HA 0.286 4.812 4.527 -0.002 0.000 0.406 16 F C -2.651 173.174 175.800 0.042 0.000 1.157 16 F CA -2.840 55.173 58.000 0.022 0.000 1.278 16 F CB 0.944 39.947 39.000 0.004 0.000 2.424 16 F HN -0.147 nan 8.300 nan 0.000 0.675 17 P HA -0.172 nan 4.420 nan 0.000 0.216 17 P C 1.163 178.508 177.300 0.074 0.000 1.153 17 P CA 1.619 64.802 63.100 0.139 0.000 0.858 17 P CB 0.350 32.121 31.700 0.118 0.000 0.789 18 E N -1.120 119.182 120.200 0.170 0.000 2.511 18 E HA -0.008 4.341 4.350 -0.002 0.000 0.196 18 E C 1.753 178.271 176.600 -0.136 0.000 1.066 18 E CA 0.092 56.555 56.400 0.105 0.000 0.871 18 E CB -0.608 29.289 29.700 0.328 0.000 0.863 18 E HN 0.371 nan 8.360 nan 0.000 0.520 19 I N 0.361 120.533 120.570 -0.663 0.000 2.614 19 I HA -0.130 4.039 4.170 -0.002 0.000 0.258 19 I C 0.602 176.737 176.117 0.030 0.000 1.189 19 I CA 0.379 61.260 61.300 -0.699 0.000 1.462 19 I CB 0.262 37.688 38.000 -0.956 0.000 1.092 19 I HN -0.113 nan 8.210 nan 0.000 0.442 20 A N -0.590 122.214 122.820 -0.026 0.000 2.449 20 A HA 0.682 5.001 4.320 -0.002 0.000 0.302 20 A C -0.576 176.953 177.584 -0.091 0.000 1.048 20 A CA -0.353 51.666 52.037 -0.030 0.000 0.708 20 A CB 1.271 20.183 19.000 -0.148 0.000 1.274 20 A HN 0.072 nan 8.150 nan 0.000 0.410 21 T N 1.312 115.775 114.554 -0.150 0.000 2.824 21 T HA 0.551 4.900 4.350 -0.002 0.000 0.282 21 T C -0.721 173.762 174.700 -0.361 0.000 0.993 21 T CA -0.333 61.612 62.100 -0.258 0.000 0.967 21 T CB 1.399 70.058 68.868 -0.349 0.000 0.960 21 T HN 0.504 nan 8.240 nan 0.000 0.441 22 V N 3.915 123.656 119.914 -0.287 0.000 2.435 22 V HA 0.482 4.601 4.120 -0.002 0.000 0.290 22 V C -1.151 174.771 176.094 -0.286 0.000 1.030 22 V CA -0.761 61.434 62.300 -0.175 0.000 0.881 22 V CB 1.002 32.878 31.823 0.089 0.000 0.983 22 V HN 0.792 nan 8.190 nan 0.000 0.445 23 Y N 3.123 123.397 120.300 -0.044 0.000 2.387 23 Y HA 0.738 5.287 4.550 -0.002 0.000 0.336 23 Y C 0.223 176.027 175.900 -0.160 0.000 1.067 23 Y CA -0.609 57.421 58.100 -0.117 0.000 1.114 23 Y CB 1.914 40.151 38.460 -0.372 0.000 1.208 23 Y HN 0.357 nan 8.280 nan 0.000 0.458 27 G N 0.972 109.730 108.800 -0.070 0.000 2.588 27 G HA2 0.435 4.394 3.960 -0.002 0.000 0.281 27 G HA3 0.435 4.394 3.960 -0.002 0.000 0.281 27 G C 0.587 175.566 174.900 0.132 0.000 1.236 27 G CA -0.172 44.973 45.100 0.075 0.000 0.969 27 G HN 0.761 nan 8.290 nan 0.000 0.504 28 E N -0.663 119.658 120.200 0.202 0.000 2.285 28 E HA -0.023 4.326 4.350 -0.002 0.000 0.194 28 E C 1.850 178.502 176.600 0.086 0.000 0.997 28 E CA 0.744 57.220 56.400 0.128 0.000 0.845 28 E CB 0.242 30.013 29.700 0.118 0.000 0.782 28 E HN 0.432 nan 8.360 nan 0.000 0.491 29 K N -0.394 120.062 120.400 0.093 0.000 2.344 29 K HA 0.241 4.560 4.320 -0.002 0.000 0.200 29 K C 0.417 177.048 176.600 0.053 0.000 1.132 29 K CA 0.257 56.586 56.287 0.070 0.000 0.935 29 K CB 0.896 33.446 32.500 0.084 0.000 1.089 29 K HN -0.074 nan 8.250 nan 0.000 0.496 30 L N 0.922 122.184 121.223 0.064 0.000 2.370 30 L HA 0.380 4.719 4.340 -0.002 0.000 0.266 30 L C -0.801 176.064 176.870 -0.009 0.000 1.002 30 L CA -0.791 54.068 54.840 0.031 0.000 0.818 30 L CB 2.411 44.530 42.059 0.100 0.000 1.325 30 L HN -0.137 nan 8.230 nan 0.000 0.418 31 T N 1.876 116.389 114.554 -0.069 0.000 2.770 31 T HA 0.639 4.988 4.350 -0.002 0.000 0.283 31 T C -0.175 174.445 174.700 -0.133 0.000 0.988 31 T CA -0.334 61.700 62.100 -0.110 0.000 0.957 31 T CB 1.755 70.528 68.868 -0.159 0.000 0.930 31 T HN 0.207 nan 8.240 nan 0.000 0.443 35 D N 3.542 123.919 120.400 -0.039 0.000 10.807 35 D HA -0.110 4.529 4.640 -0.002 0.000 0.359 35 D C -0.154 176.100 176.300 -0.076 0.000 3.110 35 D CA 1.152 55.146 54.000 -0.009 0.000 2.589 35 D CB -0.157 40.686 40.800 0.072 0.000 1.188 35 D HN 0.857 nan 8.370 nan 0.000 0.949 36 A N 0.354 123.136 122.820 -0.064 0.000 2.543 36 A HA 0.653 4.972 4.320 -0.002 0.000 0.279 36 A C 0.930 178.494 177.584 -0.033 0.000 0.917 36 A CA 1.422 53.408 52.037 -0.085 0.000 1.036 36 A CB -0.005 18.944 19.000 -0.085 0.000 1.227 36 A HN 1.819 nan 8.150 nan 0.000 0.503 37 G N -0.541 108.227 108.800 -0.053 0.000 2.804 37 G HA2 0.126 4.085 3.960 -0.002 0.000 0.230 37 G HA3 0.126 4.085 3.960 -0.002 0.000 0.230 37 G C 0.211 175.052 174.900 -0.098 0.000 1.386 37 G CA 0.038 45.099 45.100 -0.064 0.000 0.875 37 G HN 1.843 nan 8.290 nan 0.000 0.557 38 V N -2.143 117.712 119.914 -0.098 0.000 2.785 38 V HA 0.756 4.875 4.120 -0.002 0.000 0.300 38 V C 1.660 177.741 176.094 -0.021 0.000 1.062 38 V CA 1.004 63.251 62.300 -0.088 0.000 1.029 38 V CB 1.177 32.946 31.823 -0.090 0.000 1.024 38 V HN 1.921 nan 8.190 nan 0.000 0.477 39 S N 2.167 117.858 115.700 -0.016 0.000 2.383 39 S HA -0.152 4.317 4.470 -0.002 0.000 0.229 39 S C 1.400 176.006 174.600 0.010 0.000 1.030 39 S CA 1.966 60.162 58.200 -0.007 0.000 1.002 39 S CB -0.617 62.565 63.200 -0.031 0.000 0.829 39 S HN 0.941 nan 8.310 nan 0.000 0.467 40 N N 1.440 120.152 118.700 0.020 0.000 2.362 40 N HA 0.138 4.877 4.740 -0.002 0.000 0.204 40 N C -0.117 175.414 175.510 0.035 0.000 1.166 40 N CA 0.059 53.128 53.050 0.031 0.000 0.831 40 N CB 0.244 38.756 38.487 0.041 0.000 1.008 40 N HN 0.253 nan 8.380 nan 0.000 0.472 41 S N 0.852 116.570 115.700 0.030 0.000 2.565 41 S HA 0.259 4.728 4.470 -0.002 0.000 0.276 41 S C 1.196 175.806 174.600 0.017 0.000 1.326 41 S CA -0.660 57.554 58.200 0.025 0.000 1.045 41 S CB 0.445 63.657 63.200 0.021 0.000 0.918 41 S HN 0.309 nan 8.310 nan 0.000 0.505 42 I N 2.030 122.601 120.570 0.001 0.000 3.884 42 I HA 0.496 4.665 4.170 -0.002 0.000 0.330 42 I C 0.673 176.756 176.117 -0.056 0.000 1.451 42 I CA -0.806 60.487 61.300 -0.012 0.000 1.165 42 I CB -0.483 37.513 38.000 -0.007 0.000 1.097 42 I HN 0.522 nan 8.210 nan 0.000 0.404 43 A N 1.932 124.699 122.820 -0.088 0.000 2.565 43 A HA -0.001 4.317 4.320 -0.002 0.000 0.237 43 A C -0.269 177.110 177.584 -0.342 0.000 1.053 43 A CA 0.456 52.341 52.037 -0.254 0.000 0.755 43 A CB -0.047 18.764 19.000 -0.315 0.000 0.980 43 A HN 0.564 nan 8.150 nan 0.000 0.506 44 D N 1.614 121.774 120.400 -0.401 0.000 2.414 44 D HA 0.484 5.123 4.640 -0.002 0.000 0.232 44 D C -0.709 175.372 176.300 -0.364 0.000 1.070 44 D CA -0.400 53.443 54.000 -0.263 0.000 0.839 44 D CB 0.227 40.967 40.800 -0.100 0.000 1.079 44 D HN 0.266 nan 8.370 nan 0.000 0.521 45 F N 1.932 121.871 119.950 -0.017 0.000 2.730 45 F HA 0.176 4.702 4.527 -0.002 0.000 0.295 45 F C 2.120 177.717 175.800 -0.339 0.000 1.143 45 F CA -0.283 57.567 58.000 -0.249 0.000 1.367 45 F CB 0.168 39.014 39.000 -0.256 0.000 0.970 45 F HN 0.279 nan 8.300 nan 0.000 0.514 46 S N 0.331 116.027 115.700 -0.006 0.000 2.469 46 S HA -0.207 4.262 4.470 -0.002 0.000 0.238 46 S C 1.809 176.410 174.600 0.003 0.000 0.998 46 S CA 0.956 59.169 58.200 0.021 0.000 0.957 46 S CB -0.628 62.598 63.200 0.044 0.000 0.764 46 S HN 0.628 nan 8.310 nan 0.000 0.514 47 F N 0.809 120.780 119.950 0.034 0.000 2.771 47 F HA 0.327 4.852 4.527 -0.002 0.000 0.299 47 F C 0.205 175.980 175.800 -0.040 0.000 1.177 47 F CA -0.158 57.832 58.000 -0.016 0.000 1.450 47 F CB -0.666 38.296 39.000 -0.062 0.000 1.114 47 F HN -0.024 nan 8.300 nan 0.000 0.587 48 L N 2.538 123.497 121.223 -0.439 0.000 2.282 48 L HA 0.223 4.562 4.340 -0.002 0.000 0.288 48 L C 0.769 177.611 176.870 -0.047 0.000 1.033 48 L CA -0.590 54.039 54.840 -0.352 0.000 0.807 48 L CB 1.306 42.968 42.059 -0.661 0.000 1.209 48 L HN 0.177 nan 8.230 nan 0.000 0.423 49 D N 2.291 122.678 120.400 -0.022 0.000 2.271 49 D HA -0.034 4.604 4.640 -0.002 0.000 0.206 49 D C 0.193 176.546 176.300 0.088 0.000 0.967 49 D CA 0.412 54.443 54.000 0.051 0.000 0.867 49 D CB 0.582 41.397 40.800 0.025 0.000 0.960 49 D HN 0.552 nan 8.370 nan 0.000 0.509 50 K N -0.976 119.406 120.400 -0.029 0.000 2.555 50 K HA 0.585 4.904 4.320 -0.002 0.000 0.279 50 K C -1.952 174.455 176.600 -0.322 0.000 0.986 50 K CA -1.132 55.121 56.287 -0.056 0.000 0.880 50 K CB 2.077 34.552 32.500 -0.042 0.000 1.474 50 K HN -0.019 nan 8.250 nan 0.000 0.433 51 L N 1.986 123.006 121.223 -0.340 0.000 2.528 51 L HA 0.391 4.730 4.340 -0.002 0.000 0.267 51 L C -0.767 175.927 176.870 -0.293 0.000 0.961 51 L CA -0.016 54.561 54.840 -0.439 0.000 0.866 51 L CB 1.913 43.507 42.059 -0.775 0.000 1.248 51 L HN 0.876 nan 8.230 nan 0.000 0.404 52 D N 3.468 123.687 120.400 -0.302 0.000 2.201 52 D HA 0.027 4.666 4.640 -0.002 0.000 0.209 52 D C -0.533 175.386 176.300 -0.634 0.000 0.961 52 D CA 1.528 55.258 54.000 -0.451 0.000 0.861 52 D CB 0.408 40.934 40.800 -0.456 0.000 0.997 52 D HN 0.342 nan 8.370 nan 0.000 0.486 53 Y N -0.595 119.592 120.300 -0.188 0.000 2.524 53 Y HA 0.471 5.020 4.550 -0.002 0.000 0.347 53 Y C -0.367 175.399 175.900 -0.223 0.000 1.005 53 Y CA -0.825 57.153 58.100 -0.205 0.000 1.025 53 Y CB 2.023 40.313 38.460 -0.283 0.000 1.275 53 Y HN -0.290 nan 8.280 nan 0.000 0.460 54 I N 3.217 123.784 120.570 -0.005 0.000 2.439 54 I HA 0.366 4.535 4.170 -0.002 0.000 0.283 54 I C -1.119 174.952 176.117 -0.076 0.000 1.023 54 I CA -0.849 60.395 61.300 -0.092 0.000 1.100 54 I CB 1.347 39.282 38.000 -0.108 0.000 1.238 54 I HN 0.226 nan 8.210 nan 0.000 0.445 55 V N 7.285 127.132 119.914 -0.111 0.000 2.406 55 V HA 0.310 4.429 4.120 -0.002 0.000 0.272 55 V C 0.269 176.316 176.094 -0.078 0.000 1.043 55 V CA -0.457 61.778 62.300 -0.108 0.000 0.915 55 V CB 1.317 33.055 31.823 -0.142 0.000 0.988 55 V HN 0.472 nan 8.190 nan 0.000 0.466 56 L N 5.276 126.463 121.223 -0.059 0.000 2.260 56 L HA 0.261 4.600 4.340 -0.002 0.000 0.289 56 L C 1.786 178.611 176.870 -0.075 0.000 1.057 56 L CA -0.282 54.526 54.840 -0.054 0.000 0.811 56 L CB 1.355 43.389 42.059 -0.042 0.000 1.184 56 L HN 0.877 nan 8.230 nan 0.000 0.429 57 T N -1.382 113.118 114.554 -0.090 0.000 2.788 57 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 57 T C 0.606 175.147 174.700 -0.265 0.000 1.044 57 T CA 1.150 63.114 62.100 -0.227 0.000 1.139 57 T CB -0.254 68.492 68.868 -0.203 0.000 0.867 57 T HN 0.770 nan 8.240 nan 0.000 0.454 58 H N -1.553 117.323 119.070 -0.324 0.000 2.917 58 H HA 0.309 4.863 4.556 -0.002 0.000 0.299 58 H C -0.709 174.583 175.328 -0.060 0.000 1.418 58 H CA -1.371 54.590 56.048 -0.146 0.000 1.138 58 H CB 0.355 30.017 29.762 -0.167 0.000 1.830 58 H HN 0.087 nan 8.280 nan 0.000 0.514 59 L N 0.948 122.141 121.223 -0.050 0.000 2.688 59 L HA 0.198 4.537 4.340 -0.002 0.000 0.234 59 L C 0.433 177.287 176.870 -0.027 0.000 1.192 59 L CA -0.067 54.637 54.840 -0.227 0.000 0.984 59 L CB -0.858 40.903 42.059 -0.497 0.000 1.232 59 L HN 0.396 nan 8.230 nan 0.000 0.465 60 H N 0.352 119.389 119.070 -0.055 0.000 2.707 60 H HA 0.036 4.591 4.556 -0.001 0.000 0.359 60 H C 1.636 176.999 175.328 0.059 0.000 1.113 60 H CA -0.388 55.716 56.048 0.092 0.000 1.422 60 H CB 1.618 31.538 29.762 0.264 0.000 1.443 60 H HN 0.208 nan 8.280 nan 0.000 0.591 61 I N -0.162 120.526 120.570 0.197 0.000 2.423 61 I HA -0.232 3.937 4.170 -0.002 0.000 0.254 61 I C 1.210 177.341 176.117 0.023 0.000 1.151 61 I CA 1.387 62.745 61.300 0.097 0.000 1.421 61 I CB -0.214 37.839 38.000 0.089 0.000 1.079 61 I HN 0.580 nan 8.210 nan 0.000 0.431 62 D N -0.165 120.236 120.400 0.001 0.000 2.336 62 D HA -0.143 4.496 4.640 -0.002 0.000 0.229 62 D C 1.235 177.270 176.300 -0.441 0.000 1.061 62 D CA 0.659 54.498 54.000 -0.268 0.000 0.875 62 D CB -0.610 39.898 40.800 -0.486 0.000 0.904 62 D HN 0.634 nan 8.370 nan 0.000 0.525 63 H N -0.081 118.919 119.070 -0.117 0.000 3.233 63 H HA 0.243 4.798 4.556 -0.002 0.000 0.263 63 H C 1.348 176.604 175.328 -0.119 0.000 1.168 63 H CA 0.111 56.069 56.048 -0.149 0.000 1.159 63 H CB 1.342 30.927 29.762 -0.295 0.000 1.593 63 H HN 0.271 nan 8.280 nan 0.000 0.580 64 I N -3.537 117.030 120.570 -0.005 0.000 4.310 64 I HA 0.408 4.577 4.170 -0.002 0.000 0.328 64 I C 1.717 177.826 176.117 -0.012 0.000 1.406 64 I CA -0.054 61.240 61.300 -0.011 0.000 1.174 64 I CB 0.391 38.389 38.000 -0.003 0.000 1.279 64 I HN -0.106 nan 8.210 nan 0.000 0.471 65 G N 2.791 111.579 108.800 -0.021 0.000 2.469 65 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.219 65 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.219 65 G C 1.388 176.291 174.900 0.004 0.000 1.150 65 G CA 0.965 46.058 45.100 -0.012 0.000 0.763 65 G HN 0.449 nan 8.290 nan 0.000 0.561 66 L N 0.509 121.740 121.223 0.012 0.000 2.611 66 L HA 0.302 4.641 4.340 -0.002 0.000 0.229 66 L C 2.277 179.154 176.870 0.011 0.000 1.137 66 L CA -0.400 54.459 54.840 0.032 0.000 0.901 66 L CB -0.051 42.060 42.059 0.087 0.000 1.098 66 L HN 0.155 nan 8.230 nan 0.000 0.456 67 L N 0.453 121.674 121.223 -0.005 0.000 2.042 67 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 67 L C -0.106 176.765 176.870 0.002 0.000 1.076 67 L CA 1.641 56.475 54.840 -0.010 0.000 0.749 67 L CB -1.662 40.393 42.059 -0.008 0.000 0.893 67 L HN 0.266 nan 8.230 nan 0.000 0.432 68 P HA -0.181 nan 4.420 nan 0.000 0.215 68 P C 1.217 178.518 177.300 0.002 0.000 1.157 68 P CA 1.374 64.478 63.100 0.007 0.000 0.874 68 P CB 0.100 31.806 31.700 0.011 0.000 0.790 69 E N -0.737 119.468 120.200 0.008 0.000 2.072 69 E HA -0.080 4.269 4.350 -0.002 0.000 0.190 69 E C 2.035 178.634 176.600 -0.001 0.000 0.982 69 E CA 0.818 57.220 56.400 0.002 0.000 0.803 69 E CB -1.014 28.698 29.700 0.020 0.000 0.755 69 E HN 0.157 nan 8.360 nan 0.000 0.453 70 L N 0.402 121.642 121.223 0.028 0.000 2.079 70 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 70 L C 2.125 179.034 176.870 0.065 0.000 1.081 70 L CA 0.956 55.841 54.840 0.076 0.000 0.752 70 L CB -0.361 41.712 42.059 0.024 0.000 0.896 70 L HN 0.180 nan 8.230 nan 0.000 0.433 71 L N -0.868 120.365 121.223 0.017 0.000 2.551 71 L HA -0.105 4.234 4.340 -0.002 0.000 0.228 71 L C 2.370 179.229 176.870 -0.018 0.000 1.153 71 L CA 0.285 55.129 54.840 0.007 0.000 0.851 71 L CB -0.278 41.782 42.059 0.001 0.000 0.959 71 L HN 0.362 nan 8.230 nan 0.000 0.451 72 Q N -0.847 118.928 119.800 -0.041 0.000 2.324 72 Q HA 0.032 4.371 4.340 -0.002 0.000 0.207 72 Q C 2.353 178.276 176.000 -0.129 0.000 0.928 72 Q CA 0.831 56.594 55.803 -0.066 0.000 0.890 72 Q CB 0.174 28.878 28.738 -0.056 0.000 1.001 72 Q HN 0.322 nan 8.270 nan 0.000 0.517 73 V N -0.010 119.777 119.914 -0.211 0.000 2.488 73 V HA -0.090 4.028 4.120 -0.002 0.000 0.246 73 V C 0.439 176.172 176.094 -0.601 0.000 1.046 73 V CA 1.273 63.303 62.300 -0.449 0.000 1.053 73 V CB -0.205 31.231 31.823 -0.646 0.000 0.679 73 V HN 0.117 nan 8.190 nan 0.000 0.458 74 Y N -0.756 119.496 120.300 -0.081 0.000 2.587 74 Y HA 0.455 5.004 4.550 -0.002 0.000 0.337 74 Y C 0.924 176.769 175.900 -0.091 0.000 1.065 74 Y CA -1.348 56.694 58.100 -0.097 0.000 1.126 74 Y CB 1.109 39.491 38.460 -0.129 0.000 1.279 74 Y HN -0.208 nan 8.280 nan 0.000 0.489 75 K N 1.003 121.451 120.400 0.080 0.000 2.469 75 K HA 0.415 4.734 4.320 -0.002 0.000 0.201 75 K C 0.221 176.794 176.600 -0.044 0.000 1.028 75 K CA -0.142 56.143 56.287 -0.003 0.000 1.170 75 K CB 0.065 32.551 32.500 -0.024 0.000 0.874 75 K HN 0.633 nan 8.250 nan 0.000 0.507 76 A N 1.742 124.542 122.820 -0.034 0.000 2.448 76 A HA 0.087 4.406 4.320 -0.002 0.000 0.239 76 A C 0.049 177.588 177.584 -0.076 0.000 1.080 76 A CA 0.234 52.205 52.037 -0.110 0.000 0.779 76 A CB 0.350 19.283 19.000 -0.112 0.000 1.026 76 A HN 0.031 nan 8.150 nan 0.000 0.499 77 K N 0.758 121.110 120.400 -0.081 0.000 2.207 77 K HA 0.515 4.834 4.320 -0.002 0.000 0.255 77 K C -1.067 175.589 176.600 0.093 0.000 0.941 77 K CA -0.634 55.673 56.287 0.033 0.000 0.825 77 K CB 1.916 34.481 32.500 0.109 0.000 1.119 77 K HN 0.370 nan 8.250 nan 0.000 0.430 78 V N 3.982 123.935 119.914 0.065 0.000 2.465 78 V HA 0.336 4.455 4.120 -0.002 0.000 0.279 78 V C 0.179 176.303 176.094 0.050 0.000 1.045 78 V CA -0.767 61.558 62.300 0.041 0.000 0.938 78 V CB 0.979 32.814 31.823 0.020 0.000 0.986 78 V HN 0.478 nan 8.190 nan 0.000 0.467 79 L N 5.847 127.076 121.223 0.010 0.000 2.287 79 L HA 0.706 5.045 4.340 -0.002 0.000 0.287 79 L C -0.432 176.439 176.870 0.001 0.000 1.022 79 L CA -0.448 54.384 54.840 -0.014 0.000 0.814 79 L CB 1.648 43.637 42.059 -0.116 0.000 1.217 79 L HN 0.454 nan 8.230 nan 0.000 0.420 80 V N 3.328 123.264 119.914 0.037 0.000 3.007 80 V HA 0.407 4.526 4.120 -0.002 0.000 0.311 80 V C -0.425 175.729 176.094 0.101 0.000 1.120 80 V CA -0.936 61.403 62.300 0.064 0.000 0.980 80 V CB 2.510 34.388 31.823 0.091 0.000 1.033 80 V HN 0.747 nan 8.190 nan 0.000 0.429 81 K N 3.627 124.104 120.400 0.129 0.000 2.511 81 K HA 0.154 4.473 4.320 -0.002 0.000 0.280 81 K C 0.307 177.064 176.600 0.261 0.000 1.008 81 K CA 1.049 57.433 56.287 0.162 0.000 1.050 81 K CB 0.274 32.887 32.500 0.189 0.000 0.889 81 K HN 1.030 nan 8.250 nan 0.000 0.484 82 S N 3.143 118.913 115.700 0.118 0.000 2.558 82 S HA 0.316 4.785 4.470 -0.002 0.000 0.293 82 S C 1.161 175.793 174.600 0.054 0.000 1.292 82 S CA 0.092 58.334 58.200 0.070 0.000 1.063 82 S CB 0.493 63.691 63.200 -0.003 0.000 0.831 82 S HN 1.239 nan 8.310 nan 0.000 0.499 83 G N 1.758 110.526 108.800 -0.053 0.000 2.195 83 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.224 83 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.224 83 G C 0.127 174.727 174.900 -0.501 0.000 0.990 83 G CA 0.197 45.115 45.100 -0.303 0.000 0.639 83 G HN 0.758 nan 8.290 nan 0.000 0.514 84 F N 0.443 120.480 119.950 0.145 0.000 2.746 84 F HA 0.357 4.883 4.527 -0.002 0.000 0.320 84 F C 1.949 177.861 175.800 0.186 0.000 1.097 84 F CA 0.505 58.660 58.000 0.259 0.000 1.195 84 F CB 0.483 39.605 39.000 0.203 0.000 1.056 84 F HN 0.184 nan 8.300 nan 0.000 0.562 85 K N 2.314 122.832 120.400 0.197 0.000 2.103 85 K HA -0.222 4.097 4.320 -0.002 0.000 0.207 85 K C 2.020 178.662 176.600 0.069 0.000 1.048 85 K CA 1.916 58.275 56.287 0.120 0.000 0.930 85 K CB -0.075 32.463 32.500 0.063 0.000 0.716 85 K HN 0.350 nan 8.250 nan 0.000 0.444 86 K N -0.672 119.716 120.400 -0.021 0.000 2.211 86 K HA -0.198 4.121 4.320 -0.002 0.000 0.204 86 K C 1.393 177.905 176.600 -0.148 0.000 1.047 86 K CA 1.534 57.740 56.287 -0.134 0.000 0.935 86 K CB -0.436 31.902 32.500 -0.270 0.000 0.728 86 K HN 0.205 nan 8.250 nan 0.000 0.452 87 Y N 1.154 121.486 120.300 0.053 0.000 2.509 87 Y HA 0.068 4.617 4.550 -0.002 0.000 0.293 87 Y C 1.775 177.701 175.900 0.043 0.000 1.133 87 Y CA 0.623 58.758 58.100 0.058 0.000 1.283 87 Y CB 0.107 38.619 38.460 0.086 0.000 1.001 87 Y HN -0.033 nan 8.280 nan 0.000 0.555 88 L N -1.318 120.002 121.223 0.162 0.000 2.556 88 L HA 0.059 4.398 4.340 -0.002 0.000 0.226 88 L C 1.788 178.694 176.870 0.062 0.000 1.089 88 L CA 0.952 55.854 54.840 0.103 0.000 0.864 88 L CB -0.084 42.027 42.059 0.088 0.000 1.067 88 L HN 0.142 nan 8.230 nan 0.000 0.477 89 T N -4.028 110.552 114.554 0.042 0.000 3.069 89 T HA 0.161 4.510 4.350 -0.002 0.000 0.252 89 T C 0.578 175.284 174.700 0.011 0.000 1.053 89 T CA 0.054 62.167 62.100 0.021 0.000 0.964 89 T CB 0.047 68.921 68.868 0.011 0.000 1.005 89 T HN 0.197 nan 8.240 nan 0.000 0.532 90 S N -0.383 115.325 115.700 0.014 0.000 2.595 90 S HA 0.471 4.940 4.470 -0.002 0.000 0.281 90 S C 0.415 175.030 174.600 0.025 0.000 1.117 90 S CA -0.907 57.298 58.200 0.008 0.000 0.873 90 S CB 2.167 65.358 63.200 -0.014 0.000 1.108 90 S HN 0.130 nan 8.310 nan 0.000 0.477 91 E N 0.740 120.954 120.200 0.024 0.000 2.110 91 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 91 E C 0.590 177.215 176.600 0.042 0.000 0.988 91 E CA 1.482 57.903 56.400 0.035 0.000 0.804 91 E CB -0.139 29.578 29.700 0.028 0.000 0.745 91 E HN 0.655 nan 8.360 nan 0.000 0.458 92 D N -0.061 120.357 120.400 0.030 0.000 2.178 92 D HA -0.076 4.563 4.640 -0.002 0.000 0.202 92 D C 1.936 178.272 176.300 0.059 0.000 0.974 92 D CA 1.094 55.115 54.000 0.035 0.000 0.841 92 D CB -0.506 40.302 40.800 0.013 0.000 0.953 92 D HN 0.252 nan 8.370 nan 0.000 0.478 93 G N 0.557 109.386 108.800 0.049 0.000 2.404 93 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.215 93 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.215 93 G C 1.570 176.585 174.900 0.191 0.000 1.174 93 G CA 0.298 45.460 45.100 0.103 0.000 0.780 93 G HN 0.172 nan 8.290 nan 0.000 0.537 94 L N 0.794 122.094 121.223 0.128 0.000 2.042 94 L HA -0.021 4.317 4.340 -0.002 0.000 0.210 94 L C 2.705 179.646 176.870 0.119 0.000 1.076 94 L CA 1.946 56.858 54.840 0.121 0.000 0.749 94 L CB -0.486 41.627 42.059 0.090 0.000 0.893 94 L HN 0.248 nan 8.230 nan 0.000 0.432 95 K N -0.189 120.272 120.400 0.101 0.000 2.063 95 K HA -0.236 4.082 4.320 -0.002 0.000 0.208 95 K C 2.117 178.772 176.600 0.092 0.000 1.048 95 K CA 1.600 57.937 56.287 0.084 0.000 0.928 95 K CB 0.007 32.546 32.500 0.066 0.000 0.713 95 K HN 0.249 nan 8.250 nan 0.000 0.442 96 K N 0.555 121.035 120.400 0.134 0.000 2.026 96 K HA -0.114 4.205 4.320 -0.002 0.000 0.208 96 K C 2.239 178.908 176.600 0.114 0.000 1.048 96 K CA 1.493 57.871 56.287 0.153 0.000 0.929 96 K CB -0.177 32.494 32.500 0.286 0.000 0.713 96 K HN 0.155 nan 8.250 nan 0.000 0.439 97 L N 1.324 122.625 121.223 0.130 0.000 2.012 97 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 97 L C 2.087 179.010 176.870 0.089 0.000 1.073 97 L CA 1.157 56.040 54.840 0.072 0.000 0.748 97 L CB -0.575 41.534 42.059 0.083 0.000 0.891 97 L HN 0.270 nan 8.230 nan 0.000 0.431 98 N N -0.204 118.565 118.700 0.114 0.000 2.142 98 N HA -0.215 4.524 4.740 -0.002 0.000 0.186 98 N C 1.749 177.244 175.510 -0.025 0.000 1.023 98 N CA 1.177 54.318 53.050 0.151 0.000 0.852 98 N CB -0.145 38.461 38.487 0.198 0.000 0.998 98 N HN 0.395 nan 8.380 nan 0.000 0.424 99 E N 0.472 120.652 120.200 -0.033 0.000 2.051 99 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 99 E C 1.854 178.408 176.600 -0.077 0.000 0.991 99 E CA 1.035 57.383 56.400 -0.086 0.000 0.799 99 E CB -0.039 29.646 29.700 -0.025 0.000 0.748 99 E HN 0.143 nan 8.360 nan 0.000 0.449 100 S N -0.488 115.201 115.700 -0.018 0.000 2.382 100 S HA -0.136 4.333 4.470 -0.002 0.000 0.228 100 S C 1.950 176.536 174.600 -0.024 0.000 1.027 100 S CA 1.195 59.390 58.200 -0.010 0.000 0.991 100 S CB -0.246 62.966 63.200 0.019 0.000 0.823 100 S HN 0.427 nan 8.310 nan 0.000 0.469 101 A N 1.512 124.334 122.820 0.002 0.000 1.873 101 A HA -0.072 4.247 4.320 -0.002 0.000 0.215 101 A C 2.171 179.760 177.584 0.008 0.000 1.186 101 A CA 1.649 53.717 52.037 0.050 0.000 0.616 101 A CB -0.861 18.261 19.000 0.203 0.000 0.823 101 A HN 0.590 nan 8.150 nan 0.000 0.442 102 E N 0.596 120.670 120.200 -0.210 0.000 2.077 102 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 102 E C 1.886 178.385 176.600 -0.169 0.000 0.989 102 E CA 1.515 57.674 56.400 -0.402 0.000 0.800 102 E CB -0.224 28.966 29.700 -0.849 0.000 0.746 102 E HN 0.657 nan 8.360 nan 0.000 0.452 103 K N -0.124 120.201 120.400 -0.124 0.000 2.103 103 K HA -0.104 4.215 4.320 -0.002 0.000 0.207 103 K C 2.218 178.795 176.600 -0.039 0.000 1.048 103 K CA 1.481 57.728 56.287 -0.067 0.000 0.930 103 K CB 0.052 32.523 32.500 -0.048 0.000 0.716 103 K HN 0.029 nan 8.250 nan 0.000 0.444 104 V N 1.119 121.014 119.914 -0.033 0.000 2.599 104 V HA -0.102 4.017 4.120 -0.002 0.000 0.245 104 V C 1.967 178.060 176.094 -0.000 0.000 1.046 104 V CA 1.188 63.476 62.300 -0.019 0.000 1.065 104 V CB -0.211 31.590 31.823 -0.036 0.000 0.703 104 V HN 0.227 nan 8.190 nan 0.000 0.464 105 L N -0.363 120.871 121.223 0.017 0.000 2.375 105 L HA 0.339 4.678 4.340 -0.002 0.000 0.215 105 L C 1.778 178.660 176.870 0.020 0.000 1.108 105 L CA 0.829 55.691 54.840 0.037 0.000 0.830 105 L CB -0.802 41.312 42.059 0.093 0.000 0.959 105 L HN 0.520 nan 8.230 nan 0.000 0.457 106 G N 0.941 109.751 108.800 0.016 0.000 2.583 106 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.292 106 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.292 106 G C 0.469 175.414 174.900 0.075 0.000 1.203 106 G CA 0.469 45.587 45.100 0.029 0.000 0.987 106 G HN 0.249 nan 8.290 nan 0.000 0.554 107 D N 0.549 120.990 120.400 0.068 0.000 2.221 107 D HA -0.034 4.605 4.640 -0.002 0.000 0.204 107 D C 2.619 178.941 176.300 0.037 0.000 0.982 107 D CA 1.183 55.244 54.000 0.102 0.000 0.857 107 D CB -0.208 40.622 40.800 0.050 0.000 0.934 107 D HN 0.390 nan 8.370 nan 0.000 0.475 108 L N -0.188 120.987 121.223 -0.080 0.000 2.265 108 L HA -0.194 4.145 4.340 -0.002 0.000 0.215 108 L C 2.263 178.938 176.870 -0.326 0.000 1.117 108 L CA 0.609 55.253 54.840 -0.327 0.000 0.782 108 L CB -0.427 41.387 42.059 -0.410 0.000 0.914 108 L HN 0.071 nan 8.230 nan 0.000 0.441 109 Y N -0.087 120.080 120.300 -0.222 0.000 2.165 109 Y HA -0.328 4.220 4.550 -0.002 0.000 0.286 109 Y C 2.193 177.899 175.900 -0.323 0.000 1.155 109 Y CA 1.763 59.711 58.100 -0.253 0.000 1.164 109 Y CB -0.321 37.929 38.460 -0.351 0.000 0.978 109 Y HN 0.080 nan 8.280 nan 0.000 0.513 110 Y N -1.632 118.649 120.300 -0.032 0.000 2.475 110 Y HA -0.063 4.486 4.550 -0.001 0.000 0.289 110 Y C 2.340 178.171 175.900 -0.115 0.000 1.121 110 Y CA 0.923 58.972 58.100 -0.084 0.000 1.257 110 Y CB -0.424 38.052 38.460 0.027 0.000 1.026 110 Y HN -0.025 nan 8.280 nan 0.000 0.555 111 V N -1.285 118.591 119.914 -0.063 0.000 2.283 111 V HA -0.269 3.850 4.120 -0.002 0.000 0.243 111 V C 1.774 177.857 176.094 -0.017 0.000 1.039 111 V CA 1.716 63.963 62.300 -0.089 0.000 1.016 111 V CB -0.661 31.020 31.823 -0.236 0.000 0.650 111 V HN 0.260 nan 8.190 nan 0.000 0.449 112 Y N 0.843 121.098 120.300 -0.074 0.000 2.184 112 Y HA 0.397 4.946 4.550 -0.001 0.000 0.290 112 Y C 1.535 177.339 175.900 -0.161 0.000 1.129 112 Y CA 0.429 58.469 58.100 -0.100 0.000 1.144 112 Y CB -0.918 37.482 38.460 -0.099 0.000 0.995 112 Y HN 0.360 nan 8.280 nan 0.000 0.513 113 G N -0.761 107.942 108.800 -0.162 0.000 3.067 113 G HA2 0.204 4.163 3.960 -0.002 0.000 0.686 113 G HA3 0.204 4.163 3.960 -0.002 0.000 0.686 113 G C 0.107 174.758 174.900 -0.416 0.000 1.119 113 G CA -0.680 44.240 45.100 -0.300 0.000 0.790 113 G HN 0.557 nan 8.290 nan 0.000 0.605 114 G N -0.061 108.362 108.800 -0.628 0.000 2.599 114 G HA2 0.645 4.604 3.960 -0.002 0.000 0.264 114 G HA3 0.645 4.604 3.960 -0.002 0.000 0.264 114 G C 0.336 175.191 174.900 -0.075 0.000 1.200 114 G CA -0.857 44.041 45.100 -0.336 0.000 0.896 114 G HN 1.056 nan 8.290 nan 0.000 0.536 115 L N 0.984 122.220 121.223 0.021 0.000 2.562 115 L HA 0.092 4.431 4.340 -0.002 0.000 0.271 115 L C 1.761 178.656 176.870 0.041 0.000 1.167 115 L CA 0.381 55.241 54.840 0.034 0.000 0.917 115 L CB 0.409 42.503 42.059 0.058 0.000 1.187 115 L HN 0.924 nan 8.230 nan 0.000 0.482 116 E N 4.411 124.627 120.200 0.027 0.000 2.005 116 E HA -0.153 4.196 4.350 -0.002 0.000 0.198 116 E C 0.168 176.791 176.600 0.039 0.000 1.010 116 E CA 1.462 57.882 56.400 0.033 0.000 0.825 116 E CB 0.369 30.083 29.700 0.024 0.000 0.769 116 E HN 0.689 nan 8.360 nan 0.000 0.456 117 K N -0.033 120.386 120.400 0.033 0.000 2.466 117 K HA 0.321 4.640 4.320 -0.002 0.000 0.260 117 K C -1.018 175.602 176.600 0.032 0.000 1.011 117 K CA -1.110 55.197 56.287 0.032 0.000 0.871 117 K CB 1.457 33.971 32.500 0.024 0.000 1.404 117 K HN -0.068 nan 8.250 nan 0.000 0.450 118 K N 1.308 121.727 120.400 0.031 0.000 2.219 118 K HA 0.278 4.597 4.320 -0.002 0.000 0.258 118 K C -0.649 175.966 176.600 0.024 0.000 1.008 118 K CA -0.649 55.657 56.287 0.031 0.000 0.928 118 K CB 0.424 32.941 32.500 0.028 0.000 0.983 118 K HN 0.489 nan 8.250 nan 0.000 0.484 119 L N 1.325 122.563 121.223 0.025 0.000 2.344 119 L HA 0.267 4.606 4.340 -0.002 0.000 0.272 119 L C -0.200 176.679 176.870 0.016 0.000 1.035 119 L CA -1.272 53.580 54.840 0.019 0.000 0.807 119 L CB 1.231 43.303 42.059 0.022 0.000 1.237 119 L HN 0.659 nan 8.230 nan 0.000 0.442 120 D N 1.256 121.663 120.400 0.011 0.000 2.424 120 D HA 0.004 4.643 4.640 -0.002 0.000 0.244 120 D C 0.842 177.150 176.300 0.012 0.000 1.134 120 D CA 0.106 54.111 54.000 0.009 0.000 0.881 120 D CB 1.251 42.053 40.800 0.005 0.000 1.191 120 D HN 0.543 nan 8.370 nan 0.000 0.445 121 Q N 1.156 120.962 119.800 0.010 0.000 2.096 121 Q HA -0.183 4.156 4.340 -0.002 0.000 0.204 121 Q C 1.282 177.292 176.000 0.016 0.000 0.982 121 Q CA 1.337 57.147 55.803 0.011 0.000 0.850 121 Q CB 0.023 28.765 28.738 0.005 0.000 0.901 121 Q HN 0.565 nan 8.270 nan 0.000 0.422 122 D N 0.397 120.805 120.400 0.013 0.000 2.392 122 D HA -0.143 4.496 4.640 -0.002 0.000 0.228 122 D C 0.869 177.181 176.300 0.020 0.000 1.003 122 D CA 0.785 54.795 54.000 0.016 0.000 0.917 122 D CB -0.005 40.801 40.800 0.010 0.000 0.890 122 D HN 0.216 nan 8.370 nan 0.000 0.532 123 K N -0.096 120.315 120.400 0.019 0.000 2.358 123 K HA 0.195 4.514 4.320 -0.002 0.000 0.197 123 K C -0.218 176.402 176.600 0.034 0.000 1.025 123 K CA -0.077 56.222 56.287 0.021 0.000 1.104 123 K CB 1.797 34.303 32.500 0.011 0.000 0.855 123 K HN -0.016 nan 8.250 nan 0.000 0.531 124 V N 2.398 122.335 119.914 0.038 0.000 2.448 124 V HA 0.402 4.521 4.120 -0.002 0.000 0.295 124 V C -0.441 175.686 176.094 0.055 0.000 1.025 124 V CA -0.767 61.561 62.300 0.047 0.000 0.859 124 V CB 1.768 33.617 31.823 0.044 0.000 0.988 124 V HN 0.076 nan 8.190 nan 0.000 0.431 125 I N 3.695 124.305 120.570 0.067 0.000 2.406 125 I HA 0.434 4.603 4.170 -0.002 0.000 0.290 125 I C 0.175 176.328 176.117 0.060 0.000 0.999 125 I CA -0.532 60.809 61.300 0.070 0.000 1.124 125 I CB 1.941 40.001 38.000 0.099 0.000 1.289 125 I HN 0.593 nan 8.210 nan 0.000 0.441 126 E N 5.339 125.571 120.200 0.053 0.000 2.331 126 E HA 0.440 4.789 4.350 -0.002 0.000 0.272 126 E C -0.822 175.804 176.600 0.043 0.000 1.036 126 E CA -0.453 55.978 56.400 0.052 0.000 0.864 126 E CB 2.108 31.833 29.700 0.042 0.000 1.035 126 E HN 0.430 nan 8.360 nan 0.000 0.408 127 V N -0.352 119.587 119.914 0.041 0.000 2.962 127 V HA 0.299 4.418 4.120 -0.002 0.000 0.313 127 V C 0.570 176.664 176.094 -0.001 0.000 1.099 127 V CA -0.859 61.459 62.300 0.031 0.000 0.971 127 V CB 2.034 33.891 31.823 0.056 0.000 1.028 127 V HN 0.533 nan 8.190 nan 0.000 0.430 128 E N 2.035 122.223 120.200 -0.020 0.000 2.285 128 E HA 0.165 4.514 4.350 -0.002 0.000 0.194 128 E C 1.560 178.108 176.600 -0.087 0.000 0.997 128 E CA 1.389 57.750 56.400 -0.066 0.000 0.845 128 E CB 0.216 29.887 29.700 -0.047 0.000 0.782 128 E HN 1.612 nan 8.360 nan 0.000 0.491 129 G N 2.204 110.998 108.800 -0.010 0.000 2.135 129 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.183 129 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.183 129 G C 0.210 175.157 174.900 0.078 0.000 1.004 129 G CA 0.353 45.482 45.100 0.049 0.000 0.677 129 G HN 0.362 nan 8.290 nan 0.000 0.512 130 N N -0.989 117.739 118.700 0.046 0.000 2.081 130 N HA 0.228 4.967 4.740 -0.002 0.000 0.230 130 N C 0.032 175.544 175.510 0.003 0.000 1.351 130 N CA -0.060 53.013 53.050 0.037 0.000 0.840 130 N CB 0.346 38.847 38.487 0.024 0.000 1.189 130 N HN 0.311 nan 8.380 nan 0.000 0.503 131 E N 1.009 121.207 120.200 -0.003 0.000 2.398 131 E HA 0.205 4.554 4.350 -0.002 0.000 0.263 131 E C -0.349 176.164 176.600 -0.144 0.000 1.046 131 E CA 0.291 56.615 56.400 -0.127 0.000 0.908 131 E CB 0.789 30.389 29.700 -0.167 0.000 0.963 131 E HN 0.216 nan 8.360 nan 0.000 0.431 132 E N 1.419 121.407 120.200 -0.353 0.000 2.227 132 E HA 0.482 4.831 4.350 -0.002 0.000 0.268 132 E C -0.908 175.383 176.600 -0.515 0.000 0.907 132 E CA -0.658 55.610 56.400 -0.220 0.000 0.786 132 E CB 1.346 30.981 29.700 -0.109 0.000 1.191 132 E HN 0.270 nan 8.360 nan 0.000 0.411 133 F N 0.628 120.573 119.950 -0.009 0.000 2.578 133 F HA 0.184 4.710 4.527 -0.002 0.000 0.311 133 F C -0.135 175.689 175.800 0.040 0.000 1.094 133 F CA -1.066 56.936 58.000 0.003 0.000 0.923 133 F CB 1.718 40.702 39.000 -0.028 0.000 1.230 133 F HN 0.262 nan 8.300 nan 0.000 0.450 134 D N 3.191 123.721 120.400 0.217 0.000 2.396 134 D HA 0.290 4.929 4.640 -0.002 0.000 0.225 134 D C 0.486 176.900 176.300 0.190 0.000 1.121 134 D CA -0.063 54.034 54.000 0.162 0.000 0.853 134 D CB 0.838 41.699 40.800 0.101 0.000 1.043 134 D HN 0.540 nan 8.370 nan 0.000 0.500 135 L N 2.831 124.176 121.223 0.203 0.000 2.554 135 L HA 0.268 4.607 4.340 -0.002 0.000 0.226 135 L C 1.127 178.118 176.870 0.202 0.000 1.137 135 L CA 0.275 55.233 54.840 0.196 0.000 0.863 135 L CB -0.536 41.638 42.059 0.192 0.000 0.985 135 L HN 0.690 nan 8.230 nan 0.000 0.451 136 G N 0.027 108.933 108.800 0.177 0.000 2.830 136 G HA2 0.106 4.065 3.960 -0.002 0.000 0.298 136 G HA3 0.106 4.065 3.960 -0.002 0.000 0.298 136 G C 0.608 175.590 174.900 0.137 0.000 1.031 136 G CA -0.081 45.100 45.100 0.135 0.000 1.179 136 G HN 0.531 nan 8.290 nan 0.000 0.527 137 G N -0.316 108.463 108.800 -0.034 0.000 2.194 137 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.236 137 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.236 137 G C 0.209 174.639 174.900 -0.783 0.000 0.987 137 G CA 0.867 45.744 45.100 -0.372 0.000 0.635 137 G HN 1.918 nan 8.290 nan 0.000 0.520 138 Y N -0.600 119.730 120.300 0.049 0.000 2.544 138 Y HA 0.771 5.320 4.550 -0.002 0.000 0.342 138 Y C 0.463 176.405 175.900 0.070 0.000 1.062 138 Y CA -1.270 56.865 58.100 0.058 0.000 1.023 138 Y CB 1.271 39.763 38.460 0.053 0.000 1.308 138 Y HN 0.167 nan 8.280 nan 0.000 0.457 142 L N 5.183 126.493 121.223 0.145 0.000 2.375 142 L HA 0.567 4.906 4.340 -0.002 0.000 0.271 142 L C 0.018 176.949 176.870 0.102 0.000 1.107 142 L CA -0.690 54.221 54.840 0.119 0.000 0.806 142 L CB 1.141 43.278 42.059 0.129 0.000 1.146 142 L HN 0.511 nan 8.230 nan 0.000 0.447 143 I N 1.788 122.421 120.570 0.105 0.000 2.512 143 I HA 0.168 4.337 4.170 -0.002 0.000 0.287 143 I C -1.021 175.194 176.117 0.162 0.000 1.069 143 I CA -0.728 60.637 61.300 0.108 0.000 1.056 143 I CB 2.013 40.054 38.000 0.067 0.000 1.229 143 I HN 0.391 nan 8.210 nan 0.000 0.429 144 Y N 6.081 126.396 120.300 0.026 0.000 2.496 144 Y HA 0.238 4.787 4.550 -0.002 0.000 0.334 144 Y C 0.569 176.482 175.900 0.021 0.000 1.080 144 Y CA -0.565 57.553 58.100 0.030 0.000 1.355 144 Y CB 0.636 39.117 38.460 0.036 0.000 1.193 144 Y HN 0.571 nan 8.280 nan 0.000 0.523 145 T N 7.000 121.449 114.554 -0.175 0.000 3.504 145 T HA 0.359 4.708 4.350 -0.002 0.000 0.286 145 T C -2.889 171.578 174.700 -0.388 0.000 1.530 145 T CA -1.741 60.199 62.100 -0.267 0.000 1.652 145 T CB 0.565 69.385 68.868 -0.080 0.000 0.895 145 T HN 0.397 nan 8.240 nan 0.000 0.674 146 P HA 0.513 nan 4.420 nan 0.000 0.273 146 P C 0.945 178.071 177.300 -0.290 0.000 1.250 146 P CA 0.685 63.508 63.100 -0.462 0.000 0.793 146 P CB 0.975 32.345 31.700 -0.551 0.000 1.011 147 G N 0.238 108.946 108.800 -0.153 0.000 3.426 147 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.196 147 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.196 147 G C 1.156 176.123 174.900 0.112 0.000 1.763 147 G CA 0.478 45.575 45.100 -0.004 0.000 1.210 147 G HN 0.639 nan 8.290 nan 0.000 0.472 148 H N 1.884 120.940 119.070 -0.022 0.000 2.389 148 H HA 0.571 5.125 4.556 -0.002 0.000 0.299 148 H C 0.954 176.204 175.328 -0.130 0.000 1.081 148 H CA 2.951 58.981 56.048 -0.030 0.000 1.345 148 H CB 0.024 29.599 29.762 -0.310 0.000 1.393 148 H HN 1.168 nan 8.280 nan 0.000 0.520 149 A N -1.124 121.558 122.820 -0.229 0.000 2.599 149 A HA 0.378 4.696 4.320 -0.002 0.000 0.294 149 A C 0.345 177.703 177.584 -0.375 0.000 1.055 149 A CA -0.500 51.288 52.037 -0.414 0.000 0.683 149 A CB 0.700 19.202 19.000 -0.829 0.000 1.278 149 A HN 0.313 nan 8.150 nan 0.000 0.412 150 R N -0.209 120.106 120.500 -0.308 0.000 2.189 150 R HA -0.088 4.251 4.340 -0.002 0.000 0.223 150 R C 0.642 176.915 176.300 -0.044 0.000 1.092 150 R CA 1.885 57.984 56.100 -0.003 0.000 0.989 150 R CB -0.308 30.170 30.300 0.297 0.000 0.876 150 R HN 0.892 nan 8.270 nan 0.000 0.457 151 H N -2.976 115.850 119.070 -0.407 0.000 2.517 151 H HA 0.205 4.760 4.556 -0.002 0.000 0.282 151 H C 0.211 175.451 175.328 -0.148 0.000 1.023 151 H CA -0.460 55.199 56.048 -0.648 0.000 1.169 151 H CB -0.380 28.526 29.762 -1.428 0.000 1.454 151 H HN 0.168 nan 8.280 nan 0.000 0.556 155 V N 2.010 122.008 119.914 0.140 0.000 2.638 155 V HA 0.642 4.761 4.120 -0.002 0.000 0.306 155 V C -1.177 175.057 176.094 0.234 0.000 1.052 155 V CA -0.593 61.809 62.300 0.171 0.000 0.885 155 V CB 1.563 33.479 31.823 0.155 0.000 0.999 155 V HN 0.700 nan 8.190 nan 0.000 0.424 156 L N 5.912 127.238 121.223 0.173 0.000 2.305 156 L HA 0.719 5.058 4.340 -0.002 0.000 0.284 156 L C -0.592 176.397 176.870 0.199 0.000 1.013 156 L CA -0.019 54.911 54.840 0.150 0.000 0.819 156 L CB 1.725 43.835 42.059 0.086 0.000 1.227 156 L HN 0.474 nan 8.230 nan 0.000 0.417 157 V N 6.071 126.143 119.914 0.263 0.000 2.304 157 V HA 0.451 4.570 4.120 -0.002 0.000 0.278 157 V C -0.028 176.224 176.094 0.264 0.000 1.018 157 V CA -0.498 61.959 62.300 0.261 0.000 0.814 157 V CB 0.635 32.633 31.823 0.293 0.000 1.021 157 V HN 0.953 nan 8.190 nan 0.000 0.440 158 D N 4.013 124.537 120.400 0.208 0.000 3.996 158 D HA -0.244 4.395 4.640 -0.002 0.000 0.140 158 D C 0.802 177.180 176.300 0.130 0.000 0.829 158 D CA 2.080 56.187 54.000 0.179 0.000 1.111 158 D CB -0.448 40.499 40.800 0.245 0.000 0.516 158 D HN 0.868 nan 8.370 nan 0.000 0.517 159 D N 0.483 120.958 120.400 0.124 0.000 2.424 159 D HA 0.186 4.825 4.640 -0.002 0.000 0.220 159 D C 0.033 176.253 176.300 -0.134 0.000 1.150 159 D CA -0.220 53.771 54.000 -0.016 0.000 0.831 159 D CB -0.751 40.002 40.800 -0.077 0.000 0.981 159 D HN 0.177 nan 8.370 nan 0.000 0.500 160 F N 0.628 120.496 119.950 -0.138 0.000 2.420 160 F HA 0.413 4.939 4.527 -0.002 0.000 0.342 160 F C -0.154 175.368 175.800 -0.464 0.000 1.113 160 F CA -1.214 56.578 58.000 -0.347 0.000 1.059 160 F CB 1.679 40.471 39.000 -0.347 0.000 1.128 160 F HN -0.152 nan 8.300 nan 0.000 0.475 161 L N 5.499 126.457 121.223 -0.442 0.000 2.319 161 L HA 0.545 4.883 4.340 -0.002 0.000 0.281 161 L C -1.597 174.949 176.870 -0.539 0.000 1.005 161 L CA -0.426 54.206 54.840 -0.347 0.000 0.828 161 L CB 0.364 42.311 42.059 -0.187 0.000 1.227 161 L HN 0.315 nan 8.230 nan 0.000 0.415 162 F N 3.122 123.045 119.950 -0.047 0.000 2.371 162 F HA 0.331 4.857 4.527 -0.002 0.000 0.363 162 F C 1.494 177.303 175.800 0.016 0.000 1.122 162 F CA -0.324 57.627 58.000 -0.081 0.000 1.129 162 F CB 1.313 40.222 39.000 -0.152 0.000 1.173 162 F HN 0.616 nan 8.300 nan 0.000 0.489 163 T N -0.325 114.332 114.554 0.172 0.000 3.107 163 T HA 0.404 4.753 4.350 -0.002 0.000 0.249 163 T C 1.472 176.282 174.700 0.182 0.000 1.096 163 T CA 0.197 62.388 62.100 0.152 0.000 1.012 163 T CB -0.392 68.552 68.868 0.126 0.000 0.977 163 T HN 0.874 nan 8.240 nan 0.000 0.527 164 G N 2.409 111.331 108.800 0.204 0.000 2.629 164 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.313 164 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.313 164 G C 0.024 174.948 174.900 0.041 0.000 1.217 164 G CA 0.589 45.795 45.100 0.177 0.000 0.994 164 G HN 0.517 nan 8.290 nan 0.000 0.549 165 D N 0.722 121.058 120.400 -0.106 0.000 2.593 165 D HA 0.419 5.058 4.640 -0.002 0.000 0.241 165 D C 1.758 177.620 176.300 -0.731 0.000 1.257 165 D CA 0.916 54.600 54.000 -0.527 0.000 0.828 165 D CB 0.385 40.561 40.800 -1.039 0.000 1.049 165 D HN 0.532 nan 8.370 nan 0.000 0.490 166 S N -1.029 114.264 115.700 -0.678 0.000 2.540 166 S HA 0.354 4.823 4.470 -0.002 0.000 0.218 166 S C 1.318 175.604 174.600 -0.524 0.000 0.977 166 S CA -0.091 57.660 58.200 -0.748 0.000 0.918 166 S CB 0.648 63.341 63.200 -0.845 0.000 0.806 166 S HN 0.080 nan 8.310 nan 0.000 0.496 167 A N 0.312 122.930 122.820 -0.338 0.000 2.592 167 A HA 0.735 5.054 4.320 -0.002 0.000 0.290 167 A C 0.831 178.177 177.584 -0.397 0.000 0.998 167 A CA -0.031 51.911 52.037 -0.158 0.000 0.983 167 A CB -0.101 18.909 19.000 0.015 0.000 1.240 167 A HN 1.532 nan 8.150 nan 0.000 0.535 168 G N -1.302 107.011 108.800 -0.812 0.000 2.541 168 G HA2 0.512 4.471 3.960 -0.002 0.000 0.686 168 G HA3 0.512 4.471 3.960 -0.002 0.000 0.686 168 G C -0.357 173.742 174.900 -1.336 0.000 1.286 168 G CA -0.381 44.002 45.100 -1.195 0.000 0.894 168 G HN 1.829 nan 8.290 nan 0.000 0.575 169 A N -0.705 121.719 122.820 -0.658 0.000 2.479 169 A HA 0.958 5.277 4.320 -0.002 0.000 0.296 169 A C -1.416 176.265 177.584 0.162 0.000 1.121 169 A CA -0.462 51.415 52.037 -0.266 0.000 0.743 169 A CB 2.130 21.145 19.000 0.025 0.000 1.323 169 A HN 2.162 nan 8.150 nan 0.000 0.415 170 Y N -0.274 119.959 120.300 -0.112 0.000 2.399 170 Y HA 0.634 5.183 4.550 -0.001 0.000 0.327 170 Y C -2.137 173.475 175.900 -0.480 0.000 1.111 170 Y CA -1.163 56.888 58.100 -0.083 0.000 1.047 170 Y CB 1.675 40.190 38.460 0.091 0.000 1.259 170 Y HN 0.568 nan 8.280 nan 0.000 0.434 171 F N 3.963 123.854 119.950 -0.098 0.000 2.573 171 F HA 0.298 4.824 4.527 -0.001 0.000 0.316 171 F C 0.140 175.836 175.800 -0.173 0.000 1.148 171 F CA -1.520 56.464 58.000 -0.026 0.000 0.940 171 F CB 1.758 40.820 39.000 0.103 0.000 1.214 171 F HN 0.568 nan 8.300 nan 0.000 0.448 172 N N 2.068 120.814 118.700 0.078 0.000 2.705 172 N HA -0.154 4.585 4.740 -0.002 0.000 0.255 172 N C 0.931 176.357 175.510 -0.140 0.000 1.008 172 N CA 1.440 54.495 53.050 0.009 0.000 0.742 172 N CB -0.889 37.634 38.487 0.059 0.000 0.906 172 N HN 1.202 nan 8.380 nan 0.000 0.541 173 G N -2.990 105.587 108.800 -0.371 0.000 2.168 173 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.263 173 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.263 173 G C -0.003 174.592 174.900 -0.509 0.000 0.977 173 G CA 0.396 45.261 45.100 -0.391 0.000 0.659 173 G HN 0.586 nan 8.290 nan 0.000 0.533 174 V N 0.955 120.482 119.914 -0.644 0.000 2.448 174 V HA 0.549 4.668 4.120 -0.002 0.000 0.295 174 V C 0.688 176.675 176.094 -0.179 0.000 1.025 174 V CA -0.930 61.215 62.300 -0.259 0.000 0.859 174 V CB 1.927 33.711 31.823 -0.064 0.000 0.988 174 V HN 0.248 nan 8.190 nan 0.000 0.431 175 V N 6.684 126.685 119.914 0.146 0.000 2.508 175 V HA 0.350 4.469 4.120 -0.002 0.000 0.281 175 V C 0.055 176.276 176.094 0.211 0.000 1.041 175 V CA 0.119 62.621 62.300 0.337 0.000 1.016 175 V CB 0.863 32.908 31.823 0.371 0.000 0.984 175 V HN 0.636 nan 8.190 nan 0.000 0.478 176 I N 7.367 128.047 120.570 0.184 0.000 2.465 176 I HA 0.409 4.578 4.170 -0.002 0.000 0.291 176 I C -2.314 173.842 176.117 0.065 0.000 1.014 176 I CA -2.215 59.173 61.300 0.147 0.000 1.093 176 I CB 2.757 40.877 38.000 0.201 0.000 1.267 176 I HN 0.436 nan 8.210 nan 0.000 0.431 177 P HA 0.080 nan 4.420 nan 0.000 0.276 177 P C -0.219 177.127 177.300 0.077 0.000 1.235 177 P CA -0.222 62.974 63.100 0.160 0.000 0.772 177 P CB 0.567 32.409 31.700 0.236 0.000 0.871 178 T N -1.070 113.507 114.554 0.039 0.000 3.855 178 T HA 0.263 4.612 4.350 -0.002 0.000 0.306 178 T C 0.511 175.354 174.700 0.238 0.000 1.575 178 T CA -0.438 61.734 62.100 0.121 0.000 1.214 178 T CB -1.374 67.493 68.868 -0.003 0.000 1.262 178 T HN 0.468 nan 8.240 nan 0.000 0.883 179 T N -0.370 114.259 114.554 0.124 0.000 3.532 179 T HA 0.369 4.718 4.350 -0.002 0.000 0.241 179 T C -2.707 172.000 174.700 0.010 0.000 1.238 179 T CA -1.580 60.523 62.100 0.005 0.000 1.405 179 T CB 0.423 69.224 68.868 -0.112 0.000 0.971 179 T HN 0.273 nan 8.240 nan 0.000 0.640 180 P HA 0.338 nan 4.420 nan 0.000 0.274 180 P C -2.839 174.438 177.300 -0.039 0.000 1.237 180 P CA -1.608 61.503 63.100 0.018 0.000 0.793 180 P CB 0.031 31.762 31.700 0.052 0.000 0.977 181 P HA 0.032 nan 4.420 nan 0.000 0.264 181 P C -0.492 176.782 177.300 -0.043 0.000 1.193 181 P CA 0.455 63.535 63.100 -0.034 0.000 0.763 181 P CB 0.339 32.026 31.700 -0.022 0.000 0.810 182 V N 5.914 125.808 119.914 -0.033 0.000 2.531 182 V HA 0.526 4.645 4.120 -0.002 0.000 0.301 182 V C -0.258 175.811 176.094 -0.042 0.000 1.034 182 V CA -1.026 61.256 62.300 -0.029 0.000 0.865 182 V CB 1.001 32.820 31.823 -0.007 0.000 0.995 182 V HN 0.402 nan 8.190 nan 0.000 0.424 183 I N 2.795 123.332 120.570 -0.054 0.000 2.677 183 I HA 0.607 4.776 4.170 -0.002 0.000 0.305 183 I C -0.295 175.826 176.117 0.006 0.000 0.988 183 I CA -0.380 60.888 61.300 -0.053 0.000 1.260 183 I CB 1.493 39.421 38.000 -0.120 0.000 1.410 183 I HN 0.544 nan 8.210 nan 0.000 0.523 184 D N 3.518 123.937 120.400 0.032 0.000 2.456 184 D HA 0.054 4.693 4.640 -0.002 0.000 0.219 184 D C 0.567 176.924 176.300 0.096 0.000 1.126 184 D CA -0.313 53.723 54.000 0.060 0.000 0.890 184 D CB 0.470 41.294 40.800 0.039 0.000 1.025 184 D HN 0.707 nan 8.370 nan 0.000 0.511 185 Y N 4.762 125.057 120.300 -0.008 0.000 2.069 185 Y HA -0.283 4.266 4.550 -0.002 0.000 0.278 185 Y C 0.909 176.837 175.900 0.046 0.000 1.175 185 Y CA 1.585 59.683 58.100 -0.004 0.000 1.134 185 Y CB 0.091 38.532 38.460 -0.031 0.000 0.965 185 Y HN 0.202 nan 8.280 nan 0.000 0.498 191 S N 1.695 117.258 115.700 -0.229 0.000 2.383 191 S HA -0.090 4.379 4.470 -0.002 0.000 0.227 191 S C 1.854 176.301 174.600 -0.255 0.000 1.026 191 S CA 1.345 59.391 58.200 -0.258 0.000 0.981 191 S CB -0.169 62.820 63.200 -0.350 0.000 0.818 191 S HN 0.265 nan 8.310 nan 0.000 0.472 192 L N 1.983 123.022 121.223 -0.306 0.000 2.027 192 L HA -0.000 4.339 4.340 -0.002 0.000 0.206 192 L C 1.862 178.653 176.870 -0.133 0.000 1.074 192 L CA 1.845 56.546 54.840 -0.233 0.000 0.745 192 L CB -0.627 41.296 42.059 -0.228 0.000 0.898 192 L HN 0.070 nan 8.230 nan 0.000 0.433 193 K N -0.699 119.628 120.400 -0.123 0.000 2.057 193 K HA -0.205 4.114 4.320 -0.002 0.000 0.207 193 K C 2.286 178.840 176.600 -0.075 0.000 1.049 193 K CA 1.714 57.951 56.287 -0.084 0.000 0.931 193 K CB -0.279 32.174 32.500 -0.078 0.000 0.714 193 K HN 0.238 nan 8.250 nan 0.000 0.440 194 R N 1.350 121.798 120.500 -0.087 0.000 2.096 194 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 194 R C 2.083 178.345 176.300 -0.064 0.000 1.127 194 R CA 1.622 57.681 56.100 -0.070 0.000 0.968 194 R CB 0.047 30.302 30.300 -0.075 0.000 0.861 194 R HN 0.256 nan 8.270 nan 0.000 0.440 195 Q N -0.216 119.537 119.800 -0.077 0.000 2.123 195 Q HA -0.072 4.267 4.340 -0.002 0.000 0.199 195 Q C 2.125 178.090 176.000 -0.059 0.000 0.966 195 Q CA 1.325 57.089 55.803 -0.065 0.000 0.845 195 Q CB 0.060 28.755 28.738 -0.072 0.000 0.907 195 Q HN 0.420 nan 8.270 nan 0.000 0.439 196 I N 0.930 121.466 120.570 -0.056 0.000 2.286 196 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 196 I C 1.742 177.828 176.117 -0.052 0.000 1.115 196 I CA 1.197 62.467 61.300 -0.050 0.000 1.392 196 I CB -0.115 37.860 38.000 -0.041 0.000 1.065 196 I HN 0.214 nan 8.210 nan 0.000 0.418 197 E N 0.551 120.722 120.200 -0.049 0.000 2.338 197 E HA -0.130 4.219 4.350 -0.002 0.000 0.197 197 E C 2.132 178.706 176.600 -0.043 0.000 1.007 197 E CA 0.642 57.017 56.400 -0.043 0.000 0.849 197 E CB 0.021 29.698 29.700 -0.039 0.000 0.774 197 E HN 0.523 nan 8.360 nan 0.000 0.506 198 L N 0.561 121.755 121.223 -0.047 0.000 2.376 198 L HA -0.051 4.288 4.340 -0.002 0.000 0.219 198 L C 0.399 177.235 176.870 -0.057 0.000 1.133 198 L CA 0.435 55.248 54.840 -0.046 0.000 0.816 198 L CB -0.236 41.796 42.059 -0.045 0.000 0.933 198 L HN 0.022 nan 8.230 nan 0.000 0.449 199 K N -0.148 120.212 120.400 -0.067 0.000 3.419 199 K HA -0.156 4.163 4.320 -0.002 0.000 0.272 199 K C -2.101 174.438 176.600 -0.103 0.000 0.973 199 K CA -0.179 56.060 56.287 -0.080 0.000 0.749 199 K CB -1.521 30.940 32.500 -0.065 0.000 1.403 199 K HN 0.316 nan 8.250 nan 0.000 0.456 200 P HA -0.047 nan 4.420 nan 0.000 0.274 200 P C 0.285 177.449 177.300 -0.226 0.000 1.256 200 P CA -0.164 62.830 63.100 -0.178 0.000 0.795 200 P CB 0.789 32.366 31.700 -0.206 0.000 1.038 201 K N -0.443 119.774 120.400 -0.305 0.000 2.211 201 K HA 0.192 4.511 4.320 -0.002 0.000 0.201 201 K C 0.187 176.535 176.600 -0.421 0.000 1.052 201 K CA 0.456 56.546 56.287 -0.328 0.000 0.973 201 K CB 0.118 32.419 32.500 -0.332 0.000 0.766 201 K HN 0.198 nan 8.250 nan 0.000 0.466 202 V N 1.443 120.999 119.914 -0.596 0.000 2.971 202 V HA 0.335 4.454 4.120 -0.002 0.000 0.309 202 V C -1.169 174.614 176.094 -0.519 0.000 1.130 202 V CA -1.065 60.884 62.300 -0.584 0.000 0.964 202 V CB 2.289 33.639 31.823 -0.789 0.000 1.029 202 V HN -0.024 nan 8.190 nan 0.000 0.427 203 V N 1.716 121.375 119.914 -0.425 0.000 2.628 203 V HA 0.801 4.920 4.120 -0.002 0.000 0.306 203 V C 0.519 176.377 176.094 -0.394 0.000 1.045 203 V CA -0.276 61.776 62.300 -0.413 0.000 0.905 203 V CB 2.088 33.680 31.823 -0.385 0.000 0.997 203 V HN 1.028 nan 8.190 nan 0.000 0.436 204 G N 3.461 112.023 108.800 -0.397 0.000 2.603 204 G HA2 0.554 4.513 3.960 -0.002 0.000 0.324 204 G HA3 0.554 4.513 3.960 -0.002 0.000 0.324 204 G C -0.752 174.280 174.900 0.219 0.000 1.178 204 G CA -0.223 44.754 45.100 -0.205 0.000 1.023 204 G HN 0.284 nan 8.290 nan 0.000 0.482 205 F N 1.715 121.737 119.950 0.120 0.000 2.418 205 F HA 0.400 4.926 4.527 -0.002 0.000 0.341 205 F C 1.485 177.409 175.800 0.207 0.000 1.120 205 F CA -1.051 57.013 58.000 0.105 0.000 1.232 205 F CB 1.715 40.725 39.000 0.017 0.000 1.175 205 F HN 0.501 nan 8.300 nan 0.000 0.569 206 A N 2.665 125.640 122.820 0.258 0.000 1.968 206 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 206 A C 0.591 178.039 177.584 -0.227 0.000 1.169 206 A CA 1.123 53.178 52.037 0.031 0.000 0.638 206 A CB -0.528 18.464 19.000 -0.013 0.000 0.812 206 A HN 0.631 nan 8.150 nan 0.000 0.446 207 H N -1.523 117.650 119.070 0.170 0.000 2.725 207 H HA 0.458 5.013 4.556 -0.001 0.000 0.283 207 H C 0.897 176.132 175.328 -0.156 0.000 1.110 207 H CA 0.246 56.363 56.048 0.115 0.000 1.289 207 H CB 0.579 30.463 29.762 0.203 0.000 1.400 207 H HN 0.444 nan 8.280 nan 0.000 0.493 208 G N 1.701 110.415 108.800 -0.143 0.000 2.551 208 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.186 208 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.186 208 G C 0.651 175.573 174.900 0.036 0.000 1.002 208 G CA 0.069 44.981 45.100 -0.315 0.000 0.723 208 G HN 1.137 nan 8.290 nan 0.000 0.481 209 G N -0.150 108.744 108.800 0.156 0.000 2.553 209 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.242 209 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.242 209 G C 0.102 175.125 174.900 0.206 0.000 1.277 209 G CA -0.165 45.067 45.100 0.221 0.000 0.910 209 G HN 1.226 nan 8.290 nan 0.000 0.576 210 L N 0.683 122.011 121.223 0.176 0.000 2.416 210 L HA 0.548 4.887 4.340 -0.002 0.000 0.272 210 L C 1.069 177.847 176.870 -0.154 0.000 1.161 210 L CA -0.163 54.695 54.840 0.030 0.000 0.845 210 L CB 0.792 42.915 42.059 0.106 0.000 1.119 210 L HN 1.093 nan 8.230 nan 0.000 0.464 211 V N -0.565 119.137 119.914 -0.355 0.000 3.181 211 V HA 0.667 4.786 4.120 -0.002 0.000 0.308 211 V C -0.089 175.737 176.094 -0.446 0.000 1.214 211 V CA -0.890 61.115 62.300 -0.492 0.000 1.053 211 V CB 1.776 33.064 31.823 -0.892 0.000 1.069 211 V HN 0.764 nan 8.190 nan 0.000 0.441 212 S N 0.353 115.813 115.700 -0.399 0.000 2.592 212 S HA 0.469 4.938 4.470 -0.002 0.000 0.271 212 S C -1.766 172.642 174.600 -0.321 0.000 1.326 212 S CA -0.596 57.419 58.200 -0.309 0.000 1.024 212 S CB 0.880 63.942 63.200 -0.230 0.000 0.921 212 S HN 0.720 nan 8.310 nan 0.000 0.527 213 P HA -0.099 nan 4.420 nan 0.000 0.219 213 P C 1.277 178.486 177.300 -0.151 0.000 1.146 213 P CA 1.100 64.076 63.100 -0.207 0.000 0.808 213 P CB 0.070 31.665 31.700 -0.177 0.000 0.779 214 K N -0.743 119.571 120.400 -0.144 0.000 2.211 214 K HA -0.111 4.208 4.320 -0.002 0.000 0.204 214 K C 1.010 177.565 176.600 -0.076 0.000 1.047 214 K CA 0.655 56.886 56.287 -0.094 0.000 0.935 214 K CB -0.252 32.198 32.500 -0.084 0.000 0.728 214 K HN -0.013 nan 8.250 nan 0.000 0.452 218 E N 0.572 120.828 120.200 0.094 0.000 2.106 218 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 218 E C 1.727 178.432 176.600 0.174 0.000 0.984 218 E CA 1.254 57.726 56.400 0.119 0.000 0.806 218 E CB -0.039 29.742 29.700 0.134 0.000 0.750 218 E HN 0.185 nan 8.360 nan 0.000 0.458 219 H N 0.863 119.999 119.070 0.110 0.000 2.357 219 H HA -0.084 4.471 4.556 -0.002 0.000 0.301 219 H C 1.967 177.355 175.328 0.101 0.000 1.082 219 H CA 1.100 57.221 56.048 0.121 0.000 1.342 219 H CB -0.160 29.684 29.762 0.137 0.000 1.389 219 H HN 0.101 nan 8.280 nan 0.000 0.511 220 L N 0.960 122.165 121.223 -0.031 0.000 2.012 220 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 220 L C 2.066 178.901 176.870 -0.059 0.000 1.073 220 L CA 1.879 56.661 54.840 -0.097 0.000 0.748 220 L CB -0.572 41.468 42.059 -0.033 0.000 0.891 220 L HN 0.174 nan 8.230 nan 0.000 0.431 221 K N -0.567 119.831 120.400 -0.003 0.000 2.032 221 K HA -0.200 4.119 4.320 -0.002 0.000 0.209 221 K C 1.256 177.866 176.600 0.017 0.000 1.048 221 K CA 1.073 57.369 56.287 0.016 0.000 0.927 221 K CB -0.253 32.269 32.500 0.036 0.000 0.712 221 K HN 0.539 nan 8.250 nan 0.000 0.441 225 S N 0.998 116.714 115.700 0.026 0.000 2.563 225 S HA 0.031 4.500 4.470 -0.002 0.000 0.294 225 S C 1.137 175.742 174.600 0.009 0.000 1.279 225 S CA 0.292 58.504 58.200 0.020 0.000 1.069 225 S CB 0.873 64.089 63.200 0.026 0.000 0.828 225 S HN 0.221 nan 8.310 nan 0.000 0.497 226 K N 2.769 123.173 120.400 0.006 0.000 2.186 226 K HA 0.080 4.399 4.320 -0.002 0.000 0.202 226 K C 0.336 176.934 176.600 -0.004 0.000 1.052 226 K CA 0.675 56.960 56.287 -0.003 0.000 0.965 226 K CB 0.094 32.593 32.500 -0.002 0.000 0.746 226 K HN 0.678 nan 8.250 nan 0.000 0.457 227 E N 1.975 122.177 120.200 0.003 0.000 2.313 227 E HA 0.011 4.360 4.350 -0.002 0.000 0.276 227 E C -0.628 175.975 176.600 0.006 0.000 1.031 227 E CA -0.260 56.143 56.400 0.004 0.000 0.857 227 E CB 1.052 30.758 29.700 0.009 0.000 1.040 227 E HN 0.113 nan 8.360 nan 0.000 0.408 228 E N 3.475 123.676 120.200 0.003 0.000 2.529 228 E HA -0.098 4.251 4.350 -0.002 0.000 0.259 228 E C -0.291 176.317 176.600 0.015 0.000 0.966 228 E CA -0.377 56.026 56.400 0.004 0.000 0.937 228 E CB 0.450 30.151 29.700 0.001 0.000 0.923 228 E HN 0.294 nan 8.360 nan 0.000 0.468 229 I N 4.428 125.011 120.570 0.021 0.000 2.556 229 I HA 0.004 4.173 4.170 -0.002 0.000 0.284 229 I C 0.384 176.521 176.117 0.034 0.000 1.114 229 I CA 0.516 61.837 61.300 0.035 0.000 1.418 229 I CB 0.817 38.846 38.000 0.048 0.000 1.394 229 I HN 0.652 nan 8.210 nan 0.000 0.552 230 Q N 5.695 125.518 119.800 0.038 0.000 2.340 230 Q HA 0.593 4.931 4.340 -0.002 0.000 0.268 230 Q C -1.105 174.922 176.000 0.044 0.000 1.031 230 Q CA -0.736 55.088 55.803 0.035 0.000 0.804 230 Q CB 3.163 31.917 28.738 0.027 0.000 1.286 230 Q HN 0.376 nan 8.270 nan 0.000 0.448 231 I N 2.432 123.028 120.570 0.044 0.000 2.436 231 I HA 0.381 4.550 4.170 -0.002 0.000 0.289 231 I C -0.967 175.175 176.117 0.041 0.000 1.010 231 I CA -0.790 60.541 61.300 0.052 0.000 1.098 231 I CB 1.585 39.625 38.000 0.067 0.000 1.266 231 I HN 0.610 nan 8.210 nan 0.000 0.434 232 N N 4.928 123.650 118.700 0.037 0.000 2.504 232 N HA 0.498 5.237 4.740 -0.002 0.000 0.280 232 N C -0.702 174.824 175.510 0.027 0.000 1.052 232 N CA -0.449 52.617 53.050 0.027 0.000 0.887 232 N CB 2.380 40.880 38.487 0.021 0.000 1.323 232 N HN 0.393 nan 8.380 nan 0.000 0.509 233 V N -1.232 118.698 119.914 0.026 0.000 2.547 233 V HA 0.562 4.681 4.120 -0.002 0.000 0.299 233 V C -0.150 175.949 176.094 0.009 0.000 1.040 233 V CA -0.866 61.450 62.300 0.027 0.000 0.913 233 V CB 1.892 33.744 31.823 0.048 0.000 0.992 233 V HN 0.541 nan 8.190 nan 0.000 0.449 234 D N 3.434 123.839 120.400 0.007 0.000 2.517 234 D HA 0.509 5.148 4.640 -0.002 0.000 0.220 234 D C -0.721 175.567 176.300 -0.020 0.000 1.158 234 D CA 0.181 54.178 54.000 -0.005 0.000 0.992 234 D CB 0.217 41.017 40.800 0.000 0.000 1.058 234 D HN 0.710 nan 8.370 nan 0.000 0.516 235 I N 2.001 122.546 120.570 -0.042 0.000 2.752 235 I HA 0.693 4.862 4.170 -0.002 0.000 0.295 235 I C -0.222 175.839 176.117 -0.092 0.000 1.219 235 I CA -0.437 60.811 61.300 -0.087 0.000 1.030 235 I CB 1.921 39.840 38.000 -0.134 0.000 1.259 235 I HN 0.260 nan 8.210 nan 0.000 0.423 236 G N 3.267 112.002 108.800 -0.107 0.000 3.108 236 G HA2 0.761 4.720 3.960 -0.002 0.000 0.268 236 G HA3 0.761 4.720 3.960 -0.002 0.000 0.268 236 G C -0.039 174.793 174.900 -0.112 0.000 1.361 236 G CA -0.442 44.605 45.100 -0.089 0.000 1.047 236 G HN 1.546 nan 8.290 nan 0.000 0.540 237 G N -1.938 106.812 108.800 -0.083 0.000 2.697 237 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.240 237 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.240 237 G C 1.174 176.022 174.900 -0.086 0.000 1.346 237 G CA 0.625 45.677 45.100 -0.081 0.000 0.887 237 G HN 1.767 nan 8.290 nan 0.000 0.569 238 V N 0.577 120.447 119.914 -0.073 0.000 2.407 238 V HA 0.052 4.171 4.120 -0.002 0.000 0.248 238 V C 3.191 179.238 176.094 -0.077 0.000 1.055 238 V CA 3.462 65.729 62.300 -0.056 0.000 1.049 238 V CB -1.095 30.709 31.823 -0.032 0.000 0.662 238 V HN 2.096 nan 8.190 nan 0.000 0.455 239 A N 0.181 122.905 122.820 -0.160 0.000 1.883 239 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 239 A C 2.401 179.818 177.584 -0.278 0.000 1.186 239 A CA 2.060 53.902 52.037 -0.325 0.000 0.624 239 A CB -1.523 17.045 19.000 -0.720 0.000 0.822 239 A HN 0.683 nan 8.150 nan 0.000 0.444 240 G N -0.764 107.895 108.800 -0.235 0.000 2.422 240 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 240 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 240 G C 1.466 176.325 174.900 -0.069 0.000 1.146 240 G CA 1.112 46.124 45.100 -0.148 0.000 0.769 240 G HN 0.695 nan 8.290 nan 0.000 0.547 241 E N 0.091 120.257 120.200 -0.057 0.000 2.051 241 E HA -0.098 4.251 4.350 -0.002 0.000 0.192 241 E C 2.458 179.053 176.600 -0.010 0.000 0.991 241 E CA 0.751 57.133 56.400 -0.029 0.000 0.799 241 E CB -0.191 29.492 29.700 -0.029 0.000 0.748 241 E HN 0.506 nan 8.360 nan 0.000 0.449 242 I N 0.684 121.260 120.570 0.009 0.000 2.226 242 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 242 I C 2.522 178.677 176.117 0.063 0.000 1.100 242 I CA 0.455 61.779 61.300 0.039 0.000 1.374 242 I CB -0.198 37.866 38.000 0.106 0.000 1.057 242 I HN 0.254 nan 8.210 nan 0.000 0.413 243 L N 1.150 122.426 121.223 0.089 0.000 2.046 243 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 243 L C 2.643 179.523 176.870 0.018 0.000 1.077 243 L CA 1.756 56.626 54.840 0.050 0.000 0.747 243 L CB -0.738 41.345 42.059 0.040 0.000 0.896 243 L HN 0.108 nan 8.230 nan 0.000 0.432 244 R N -0.396 120.109 120.500 0.008 0.000 2.091 244 R HA -0.196 4.143 4.340 -0.002 0.000 0.238 244 R C 2.282 178.589 176.300 0.012 0.000 1.136 244 R CA 1.797 57.901 56.100 0.008 0.000 0.959 244 R CB -0.150 30.149 30.300 -0.002 0.000 0.856 244 R HN 0.366 nan 8.270 nan 0.000 0.437 245 K N -0.106 120.299 120.400 0.008 0.000 2.057 245 K HA -0.212 4.107 4.320 -0.002 0.000 0.207 245 K C 2.221 178.831 176.600 0.016 0.000 1.049 245 K CA 1.635 57.925 56.287 0.004 0.000 0.931 245 K CB -0.112 32.380 32.500 -0.013 0.000 0.714 245 K HN 0.105 nan 8.250 nan 0.000 0.440 246 Q N 1.396 121.213 119.800 0.029 0.000 2.124 246 Q HA -0.073 4.266 4.340 -0.002 0.000 0.202 246 Q C 1.742 177.771 176.000 0.050 0.000 0.977 246 Q CA 1.394 57.229 55.803 0.053 0.000 0.850 246 Q CB -0.126 28.656 28.738 0.074 0.000 0.901 246 Q HN 0.312 nan 8.270 nan 0.000 0.429 247 I N 0.287 120.883 120.570 0.045 0.000 2.226 247 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 247 I C 2.048 178.191 176.117 0.043 0.000 1.100 247 I CA 1.454 62.786 61.300 0.054 0.000 1.374 247 I CB -0.344 37.688 38.000 0.054 0.000 1.057 247 I HN 0.319 nan 8.210 nan 0.000 0.413 248 E N 0.387 120.605 120.200 0.031 0.000 2.085 248 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 248 E C 2.336 178.950 176.600 0.023 0.000 0.994 248 E CA 1.387 57.801 56.400 0.023 0.000 0.801 248 E CB -0.146 29.564 29.700 0.015 0.000 0.743 248 E HN 0.307 nan 8.360 nan 0.000 0.453 249 V N 2.114 122.044 119.914 0.027 0.000 2.343 249 V HA -0.251 3.867 4.120 -0.002 0.000 0.247 249 V C 1.755 177.868 176.094 0.031 0.000 1.051 249 V CA 1.854 64.170 62.300 0.027 0.000 1.036 249 V CB -0.515 31.329 31.823 0.035 0.000 0.654 249 V HN 0.239 nan 8.190 nan 0.000 0.451 250 N N 0.134 118.861 118.700 0.045 0.000 2.188 250 N HA -0.047 4.692 4.740 -0.002 0.000 0.184 250 N C 1.689 177.220 175.510 0.035 0.000 1.018 250 N CA 1.123 54.204 53.050 0.051 0.000 0.858 250 N CB -0.394 38.137 38.487 0.075 0.000 0.989 250 N HN 0.384 nan 8.380 nan 0.000 0.426 251 L N 0.309 121.552 121.223 0.034 0.000 2.217 251 L HA -0.008 4.331 4.340 -0.002 0.000 0.211 251 L C 2.473 179.349 176.870 0.010 0.000 1.107 251 L CA 0.630 55.486 54.840 0.025 0.000 0.783 251 L CB -0.193 41.883 42.059 0.028 0.000 0.919 251 L HN 0.178 nan 8.230 nan 0.000 0.442 252 R N 0.439 120.944 120.500 0.008 0.000 2.073 252 R HA -0.096 4.243 4.340 -0.002 0.000 0.229 252 R C 2.256 178.551 176.300 -0.009 0.000 1.120 252 R CA 1.349 57.448 56.100 -0.001 0.000 0.967 252 R CB -0.409 29.892 30.300 0.001 0.000 0.862 252 R HN 0.290 nan 8.270 nan 0.000 0.436 253 G N 1.385 110.180 108.800 -0.009 0.000 2.422 253 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 253 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 253 G C 1.282 176.162 174.900 -0.033 0.000 1.146 253 G CA 0.673 45.760 45.100 -0.022 0.000 0.769 253 G HN 0.301 nan 8.290 nan 0.000 0.547 254 L N 0.644 121.850 121.223 -0.027 0.000 1.988 254 L HA 0.138 4.477 4.340 -0.002 0.000 0.207 254 L C 2.733 179.577 176.870 -0.043 0.000 1.071 254 L CA 2.189 57.008 54.840 -0.035 0.000 0.744 254 L CB -0.722 41.329 42.059 -0.013 0.000 0.893 254 L HN 0.238 nan 8.230 nan 0.000 0.433 255 R N -0.441 120.040 120.500 -0.031 0.000 2.170 255 R HA -0.196 4.143 4.340 -0.002 0.000 0.242 255 R C 1.826 178.097 176.300 -0.048 0.000 1.145 255 R CA 1.935 58.013 56.100 -0.038 0.000 0.984 255 R CB -0.153 30.134 30.300 -0.022 0.000 0.869 255 R HN 0.588 nan 8.270 nan 0.000 0.455 256 E N 0.124 120.298 120.200 -0.042 0.000 2.400 256 E HA -0.013 4.336 4.350 -0.002 0.000 0.195 256 E C 0.562 177.130 176.600 -0.053 0.000 1.012 256 E CA 0.358 56.733 56.400 -0.041 0.000 0.875 256 E CB 0.439 30.123 29.700 -0.028 0.000 0.859 256 E HN 0.376 nan 8.360 nan 0.000 0.498 257 S N 0.000 115.661 115.700 -0.065 0.000 2.498 257 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 257 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 257 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 257 S HN 0.000 nan 8.310 nan 0.000 0.517