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 3khj_1_F DATA FIRST_RESID 3 DATA SEQUENCE TKNIGKGLTF EDILLVPNYS EVLPREVSLE TKLTKNVSLK IPLISSAMDT DATA SEQUENCE VTEHLMAVGM ARLGGIGIIH KNMDMESQVN EVLKVKNSGG XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXLRVGAAIG VNEIERAKLL DATA SEQUENCE VEAGVDVIVL DSAHGHSLNI IRTLKEIKSK MNIDVIVGNV VTEEATKELI DATA SEQUENCE ENGADGIKVG IGPGSICTTR IVAGVGVPQI TAIEKCSSVA SKFGIPIIAD DATA SEQUENCE GGIRYSGDIG KALAVGASSV MIGSILAGTE ESPGEKELIG DTVYKYYXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XRVKYKGEME GVVYQLVGGL DATA SEQUENCE RSCMGYLGSA SIEELWKKSS YVEITT 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.700 174.700 -0.001 0.000 1.109 3 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 3 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 4 K N 0.687 121.086 120.400 -0.001 0.000 2.361 4 K HA 0.196 4.516 4.320 0.000 0.000 0.194 4 K C 0.628 177.226 176.600 -0.002 0.000 1.032 4 K CA -0.311 55.975 56.287 -0.002 0.000 1.048 4 K CB 0.186 32.684 32.500 -0.003 0.000 0.842 4 K HN 0.328 nan 8.250 nan 0.000 0.526 5 N N 2.331 121.029 118.700 -0.003 0.000 2.416 5 N HA -0.016 4.724 4.740 0.000 0.000 0.265 5 N C 0.523 176.031 175.510 -0.002 0.000 1.195 5 N CA 0.108 53.156 53.050 -0.003 0.000 0.943 5 N CB 0.555 39.040 38.487 -0.003 0.000 1.115 5 N HN 0.207 nan 8.380 nan 0.000 0.481 6 I N 0.738 121.307 120.570 -0.003 0.000 3.875 6 I HA 0.449 4.619 4.170 0.000 0.000 0.329 6 I C 0.824 176.939 176.117 -0.003 0.000 1.295 6 I CA -0.278 61.021 61.300 -0.002 0.000 1.129 6 I CB -0.111 37.888 38.000 -0.002 0.000 1.008 6 I HN 0.464 nan 8.210 nan 0.000 0.413 7 G N 0.866 109.664 108.800 -0.003 0.000 2.343 7 G HA2 0.265 4.225 3.960 0.000 0.000 0.465 7 G HA3 0.265 4.225 3.960 0.000 0.000 0.465 7 G C -0.862 174.036 174.900 -0.005 0.000 1.282 7 G CA -0.455 44.644 45.100 -0.002 0.000 0.996 7 G HN 0.402 nan 8.290 nan 0.000 0.521 8 K N -0.088 120.310 120.400 -0.002 0.000 2.264 8 K HA 0.803 5.123 4.320 0.000 0.000 0.277 8 K C 0.817 177.411 176.600 -0.011 0.000 1.067 8 K CA 0.527 56.811 56.287 -0.005 0.000 0.900 8 K CB 0.980 33.481 32.500 0.001 0.000 1.124 8 K HN 2.188 nan 8.250 nan 0.000 0.469 9 G N 0.983 109.768 108.800 -0.024 0.000 2.527 9 G HA2 0.544 4.504 3.960 0.000 0.000 0.248 9 G HA3 0.544 4.504 3.960 0.000 0.000 0.248 9 G C -0.365 174.502 174.900 -0.056 0.000 1.231 9 G CA -0.425 44.650 45.100 -0.042 0.000 0.838 9 G HN 0.624 nan 8.290 nan 0.000 0.570 10 L N 0.550 121.719 121.223 -0.090 0.000 2.409 10 L HA 0.434 4.774 4.340 0.000 0.000 0.272 10 L C 0.461 177.207 176.870 -0.206 0.000 0.980 10 L CA -0.693 54.073 54.840 -0.122 0.000 0.826 10 L CB 2.475 44.461 42.059 -0.121 0.000 1.268 10 L HN 0.621 nan 8.230 nan 0.000 0.407 11 T N 0.314 114.750 114.554 -0.196 0.000 2.884 11 T HA 0.420 4.770 4.350 0.000 0.000 0.277 11 T C 1.144 175.687 174.700 -0.262 0.000 0.976 11 T CA -0.135 61.789 62.100 -0.293 0.000 0.956 11 T CB 0.569 69.339 68.868 -0.164 0.000 1.113 11 T HN 0.344 nan 8.240 nan 0.000 0.554 12 F N 0.391 120.304 119.950 -0.061 0.000 2.161 12 F HA -0.049 4.478 4.527 0.000 0.000 0.300 12 F C 2.377 178.153 175.800 -0.040 0.000 1.089 12 F CA 1.159 59.124 58.000 -0.058 0.000 1.282 12 F CB -0.203 38.779 39.000 -0.029 0.000 1.010 12 F HN 0.577 nan 8.300 nan 0.000 0.485 13 E N -0.170 120.121 120.200 0.151 0.000 2.347 13 E HA -0.133 4.217 4.350 0.000 0.000 0.196 13 E C 1.247 177.873 176.600 0.042 0.000 1.008 13 E CA 0.892 57.352 56.400 0.098 0.000 0.852 13 E CB -0.301 29.452 29.700 0.088 0.000 0.783 13 E HN 0.319 nan 8.360 nan 0.000 0.505 14 D N -0.345 120.057 120.400 0.003 0.000 2.355 14 D HA 0.099 4.739 4.640 0.000 0.000 0.218 14 D C 0.097 176.386 176.300 -0.020 0.000 1.004 14 D CA 0.498 54.488 54.000 -0.016 0.000 0.880 14 D CB 0.586 41.359 40.800 -0.045 0.000 0.911 14 D HN 0.178 nan 8.370 nan 0.000 0.528 15 I N 0.629 121.180 120.570 -0.031 0.000 2.619 15 I HA 0.229 4.399 4.170 0.000 0.000 0.292 15 I C -1.256 174.862 176.117 0.003 0.000 1.100 15 I CA -0.773 60.492 61.300 -0.058 0.000 1.043 15 I CB 2.619 40.440 38.000 -0.298 0.000 1.239 15 I HN -0.345 nan 8.210 nan 0.000 0.420 16 L N 6.279 127.531 121.223 0.048 0.000 2.365 16 L HA 0.527 4.867 4.340 0.000 0.000 0.273 16 L C -0.676 176.252 176.870 0.095 0.000 1.000 16 L CA -0.264 54.604 54.840 0.047 0.000 0.819 16 L CB 1.941 44.013 42.059 0.022 0.000 1.284 16 L HN 0.383 nan 8.230 nan 0.000 0.418 17 L N 3.620 124.886 121.223 0.073 0.000 2.367 17 L HA 0.325 4.665 4.340 0.000 0.000 0.275 17 L C -0.321 176.590 176.870 0.068 0.000 1.129 17 L CA -0.559 54.344 54.840 0.105 0.000 0.839 17 L CB 0.900 43.011 42.059 0.087 0.000 1.133 17 L HN 0.251 nan 8.230 nan 0.000 0.453 18 V N 4.846 124.814 119.914 0.090 0.000 2.488 18 V HA 0.181 4.301 4.120 0.000 0.000 0.277 18 V C -1.919 174.220 176.094 0.074 0.000 1.046 18 V CA -1.551 60.788 62.300 0.065 0.000 0.986 18 V CB 0.723 32.580 31.823 0.057 0.000 0.989 18 V HN 0.627 nan 8.190 nan 0.000 0.475 19 P HA 0.229 nan 4.420 nan 0.000 0.268 19 P C -0.595 176.772 177.300 0.111 0.000 1.205 19 P CA 0.004 63.182 63.100 0.129 0.000 0.771 19 P CB 0.561 32.365 31.700 0.174 0.000 0.858 20 N N 0.326 119.094 118.700 0.113 0.000 2.815 20 N HA 0.326 5.066 4.740 0.000 0.000 0.315 20 N C -0.991 174.592 175.510 0.122 0.000 1.320 20 N CA -0.749 52.369 53.050 0.114 0.000 0.846 20 N CB 0.380 38.931 38.487 0.107 0.000 1.344 20 N HN 0.371 nan 8.380 nan 0.000 0.593 21 Y N 0.678 120.995 120.300 0.027 0.000 2.526 21 Y HA 0.204 4.754 4.550 0.000 0.000 0.330 21 Y C -0.251 175.653 175.900 0.007 0.000 1.156 21 Y CA 0.401 58.509 58.100 0.014 0.000 1.419 21 Y CB 0.418 38.884 38.460 0.009 0.000 1.250 21 Y HN 0.238 nan 8.280 nan 0.000 0.540 22 S N 4.623 119.898 115.700 -0.708 0.000 2.532 22 S HA 0.367 4.837 4.470 0.000 0.000 0.299 22 S C -0.029 174.182 174.600 -0.648 0.000 1.105 22 S CA -0.608 57.290 58.200 -0.504 0.000 1.018 22 S CB 1.147 64.176 63.200 -0.285 0.000 1.021 22 S HN 0.909 nan 8.310 nan 0.000 0.483 23 E N 1.645 121.620 120.200 -0.374 0.000 2.434 23 E HA 0.132 4.482 4.350 0.000 0.000 0.207 23 E C -0.015 176.501 176.600 -0.141 0.000 0.929 23 E CA 0.174 56.437 56.400 -0.229 0.000 1.001 23 E CB 0.873 30.518 29.700 -0.093 0.000 1.016 23 E HN 0.622 nan 8.360 nan 0.000 0.502 24 V N 1.308 121.146 119.914 -0.126 0.000 2.432 24 V HA 0.303 4.423 4.120 0.000 0.000 0.271 24 V C 0.011 176.041 176.094 -0.107 0.000 1.046 24 V CA -0.833 61.411 62.300 -0.093 0.000 0.945 24 V CB 0.453 32.236 31.823 -0.068 0.000 0.992 24 V HN -0.052 nan 8.190 nan 0.000 0.471 25 L N 7.777 128.944 121.223 -0.094 0.000 2.436 25 L HA 0.370 4.710 4.340 0.000 0.000 0.265 25 L C -0.728 176.092 176.870 -0.084 0.000 1.168 25 L CA -1.137 53.644 54.840 -0.098 0.000 0.815 25 L CB 0.474 42.484 42.059 -0.081 0.000 1.109 25 L HN 0.427 nan 8.230 nan 0.000 0.462 26 P HA -0.209 nan 4.420 nan 0.000 0.216 26 P C 0.810 178.073 177.300 -0.063 0.000 1.150 26 P CA 1.405 64.461 63.100 -0.073 0.000 0.843 26 P CB 0.006 31.661 31.700 -0.074 0.000 0.787 27 R N -0.133 120.332 120.500 -0.058 0.000 2.319 27 R HA 0.120 4.460 4.340 0.000 0.000 0.204 27 R C 1.266 177.541 176.300 -0.041 0.000 0.954 27 R CA 0.703 56.775 56.100 -0.047 0.000 1.066 27 R CB -1.137 29.141 30.300 -0.037 0.000 0.991 27 R HN 0.233 nan 8.270 nan 0.000 0.486 28 E N 0.021 120.194 120.200 -0.046 0.000 2.601 28 E HA 0.150 4.500 4.350 0.000 0.000 0.219 28 E C -0.734 175.840 176.600 -0.043 0.000 0.964 28 E CA -0.236 56.139 56.400 -0.041 0.000 1.050 28 E CB 1.123 30.798 29.700 -0.042 0.000 1.068 28 E HN 0.023 nan 8.360 nan 0.000 0.496 29 V N 1.797 121.683 119.914 -0.047 0.000 2.555 29 V HA 0.052 4.172 4.120 0.000 0.000 0.286 29 V C 0.389 176.455 176.094 -0.047 0.000 1.044 29 V CA -0.238 62.033 62.300 -0.048 0.000 1.026 29 V CB 1.440 33.234 31.823 -0.049 0.000 0.981 29 V HN 0.051 nan 8.190 nan 0.000 0.480 30 S N 5.027 120.696 115.700 -0.051 0.000 2.439 30 S HA 0.385 4.855 4.470 0.000 0.000 0.282 30 S C 0.535 175.098 174.600 -0.062 0.000 1.170 30 S CA -0.641 57.528 58.200 -0.052 0.000 1.054 30 S CB 0.083 63.251 63.200 -0.053 0.000 0.956 30 S HN 0.609 nan 8.310 nan 0.000 0.490 31 L N 3.595 124.786 121.223 -0.053 0.000 2.629 31 L HA 0.326 4.666 4.340 0.000 0.000 0.230 31 L C 1.092 177.929 176.870 -0.054 0.000 1.151 31 L CA -0.052 54.755 54.840 -0.055 0.000 0.924 31 L CB -0.229 41.804 42.059 -0.044 0.000 1.137 31 L HN 0.649 nan 8.230 nan 0.000 0.457 32 E N 0.664 120.831 120.200 -0.055 0.000 2.414 32 E HA 0.108 4.458 4.350 0.000 0.000 0.263 32 E C -0.049 176.511 176.600 -0.067 0.000 1.000 32 E CA 0.404 56.775 56.400 -0.050 0.000 0.914 32 E CB 0.792 30.465 29.700 -0.045 0.000 0.948 32 E HN -0.025 nan 8.360 nan 0.000 0.444 33 T N 2.829 117.356 114.554 -0.046 0.000 2.762 33 T HA 0.327 4.677 4.350 0.000 0.000 0.301 33 T C -1.599 173.096 174.700 -0.008 0.000 1.299 33 T CA -0.809 61.265 62.100 -0.044 0.000 1.005 33 T CB 1.137 69.988 68.868 -0.028 0.000 1.377 33 T HN 0.354 nan 8.240 nan 0.000 0.504 34 K N 2.277 122.688 120.400 0.018 0.000 2.265 34 K HA 0.447 4.767 4.320 0.000 0.000 0.267 34 K C 0.494 177.129 176.600 0.057 0.000 0.994 34 K CA -0.612 55.699 56.287 0.040 0.000 0.860 34 K CB 1.471 34.007 32.500 0.059 0.000 1.099 34 K HN 0.391 nan 8.250 nan 0.000 0.448 35 L N 3.384 124.632 121.223 0.042 0.000 2.022 35 L HA 0.022 4.362 4.340 0.000 0.000 0.204 35 L C 0.848 177.744 176.870 0.045 0.000 1.076 35 L CA 1.755 56.620 54.840 0.042 0.000 0.749 35 L CB -0.086 41.990 42.059 0.029 0.000 0.903 35 L HN 0.800 nan 8.230 nan 0.000 0.439 36 T N -4.901 109.675 114.554 0.037 0.000 2.841 36 T HA 0.486 4.836 4.350 0.000 0.000 0.276 36 T C 0.985 175.710 174.700 0.041 0.000 1.003 36 T CA -0.152 61.970 62.100 0.036 0.000 0.995 36 T CB 1.001 69.883 68.868 0.024 0.000 1.260 36 T HN 0.092 nan 8.240 nan 0.000 0.581 37 K N 0.167 120.591 120.400 0.039 0.000 2.442 37 K HA -0.003 4.317 4.320 0.000 0.000 0.198 37 K C 1.333 177.953 176.600 0.034 0.000 1.044 37 K CA 1.403 57.716 56.287 0.043 0.000 0.948 37 K CB -0.952 31.573 32.500 0.042 0.000 0.762 37 K HN 0.667 nan 8.250 nan 0.000 0.472 38 N N -0.984 117.732 118.700 0.027 0.000 2.143 38 N HA 0.161 4.901 4.740 0.000 0.000 0.222 38 N C -1.014 174.507 175.510 0.018 0.000 1.264 38 N CA 0.069 53.132 53.050 0.021 0.000 0.897 38 N CB 1.500 39.997 38.487 0.017 0.000 1.092 38 N HN 0.164 nan 8.380 nan 0.000 0.516 39 V N 0.691 120.617 119.914 0.020 0.000 2.709 39 V HA 0.508 4.628 4.120 0.000 0.000 0.308 39 V C -0.352 175.753 176.094 0.019 0.000 1.062 39 V CA -0.533 61.777 62.300 0.017 0.000 0.901 39 V CB 2.245 34.078 31.823 0.016 0.000 1.003 39 V HN -0.058 nan 8.190 nan 0.000 0.425 40 S N 4.376 120.084 115.700 0.014 0.000 2.600 40 S HA 0.863 5.333 4.470 0.000 0.000 0.300 40 S C -0.845 173.760 174.600 0.007 0.000 1.087 40 S CA -0.629 57.578 58.200 0.010 0.000 0.965 40 S CB 1.831 65.034 63.200 0.005 0.000 1.089 40 S HN 0.504 nan 8.310 nan 0.000 0.496 41 L N 1.397 122.623 121.223 0.004 0.000 2.333 41 L HA 0.560 4.900 4.340 0.000 0.000 0.263 41 L C 0.382 177.248 176.870 -0.006 0.000 1.014 41 L CA -0.847 53.994 54.840 0.002 0.000 0.820 41 L CB 1.604 43.666 42.059 0.006 0.000 1.352 41 L HN 0.476 nan 8.230 nan 0.000 0.421 42 K N 0.939 121.336 120.400 -0.006 0.000 2.243 42 K HA 0.253 4.573 4.320 0.000 0.000 0.201 42 K C -0.004 176.587 176.600 -0.015 0.000 1.051 42 K CA 0.728 57.008 56.287 -0.011 0.000 0.970 42 K CB 0.095 32.591 32.500 -0.007 0.000 0.755 42 K HN 0.515 nan 8.250 nan 0.000 0.465 43 I N -3.032 117.532 120.570 -0.010 0.000 2.689 43 I HA 0.454 4.624 4.170 0.000 0.000 0.299 43 I C -2.512 173.601 176.117 -0.007 0.000 1.059 43 I CA -2.758 58.534 61.300 -0.013 0.000 1.055 43 I CB 2.620 40.613 38.000 -0.013 0.000 1.243 43 I HN -0.241 nan 8.210 nan 0.000 0.425 44 P HA 0.357 nan 4.420 nan 0.000 0.214 44 P C -0.976 176.329 177.300 0.009 0.000 1.807 44 P CA 0.064 63.169 63.100 0.008 0.000 0.921 44 P CB -0.148 31.560 31.700 0.014 0.000 1.835 45 L N 1.178 122.403 121.223 0.003 0.000 2.385 45 L HA 0.587 4.928 4.340 0.000 0.000 0.273 45 L C 0.072 176.944 176.870 0.003 0.000 0.990 45 L CA -0.927 53.912 54.840 -0.001 0.000 0.821 45 L CB 2.334 44.387 42.059 -0.009 0.000 1.279 45 L HN -0.081 nan 8.230 nan 0.000 0.412 46 I N 1.559 122.131 120.570 0.003 0.000 2.545 46 I HA 0.318 4.488 4.170 0.000 0.000 0.292 46 I C 0.139 176.255 176.117 -0.002 0.000 1.040 46 I CA -0.551 60.752 61.300 0.005 0.000 1.068 46 I CB 2.395 40.403 38.000 0.013 0.000 1.251 46 I HN 0.596 nan 8.210 nan 0.000 0.424 47 S N 3.484 119.182 115.700 -0.003 0.000 2.545 47 S HA 0.410 4.880 4.470 0.000 0.000 0.275 47 S C 0.075 174.674 174.600 -0.002 0.000 1.299 47 S CA -0.698 57.496 58.200 -0.009 0.000 1.048 47 S CB 1.179 64.371 63.200 -0.013 0.000 0.938 47 S HN 0.545 nan 8.310 nan 0.000 0.496 48 S N 1.726 117.421 115.700 -0.009 0.000 2.573 48 S HA 0.379 4.849 4.470 0.000 0.000 0.277 48 S C 0.874 175.481 174.600 0.011 0.000 1.346 48 S CA -0.144 58.054 58.200 -0.002 0.000 1.034 48 S CB 0.429 63.620 63.200 -0.014 0.000 0.879 48 S HN 1.087 nan 8.310 nan 0.000 0.528 49 A N 3.118 125.954 122.820 0.026 0.000 3.033 49 A HA 0.394 4.714 4.320 0.000 0.000 0.250 49 A C 0.048 177.671 177.584 0.065 0.000 1.633 49 A CA -0.122 51.953 52.037 0.062 0.000 1.290 49 A CB -0.848 18.188 19.000 0.059 0.000 1.048 49 A HN 0.720 nan 8.150 nan 0.000 0.648 50 M N 0.230 119.832 119.600 0.003 0.000 2.528 50 M HA 0.258 4.739 4.480 0.000 0.000 0.321 50 M C 0.432 176.556 176.300 -0.293 0.000 1.153 50 M CA -0.784 54.456 55.300 -0.101 0.000 0.951 50 M CB 1.894 34.434 32.600 -0.101 0.000 1.705 50 M HN 0.420 nan 8.290 nan 0.000 0.451 51 D N -0.576 119.484 120.400 -0.565 0.000 2.378 51 D HA -0.120 4.520 4.640 0.000 0.000 0.222 51 D C 1.249 177.111 176.300 -0.730 0.000 0.980 51 D CA 1.288 54.719 54.000 -0.950 0.000 0.907 51 D CB -0.615 39.764 40.800 -0.700 0.000 0.899 51 D HN 0.749 nan 8.370 nan 0.000 0.527 52 T N -3.158 111.070 114.554 -0.544 0.000 3.060 52 T HA 0.185 4.535 4.350 0.000 0.000 0.249 52 T C 1.535 176.039 174.700 -0.326 0.000 1.079 52 T CA 0.285 62.053 62.100 -0.554 0.000 1.013 52 T CB 0.484 69.141 68.868 -0.352 0.000 0.975 52 T HN 0.118 nan 8.240 nan 0.000 0.518 53 V N 0.645 120.419 119.914 -0.234 0.000 3.058 53 V HA 0.344 4.464 4.120 0.000 0.000 0.233 53 V C -0.173 175.868 176.094 -0.089 0.000 1.255 53 V CA 0.666 62.884 62.300 -0.136 0.000 1.267 53 V CB 0.909 32.675 31.823 -0.095 0.000 1.049 53 V HN 0.453 nan 8.190 nan 0.000 0.486 54 T N 2.130 116.658 114.554 -0.044 0.000 2.864 54 T HA 0.630 4.980 4.350 0.000 0.000 0.310 54 T C -0.660 174.104 174.700 0.107 0.000 1.040 54 T CA -0.241 61.871 62.100 0.019 0.000 0.977 54 T CB 1.592 70.479 68.868 0.032 0.000 0.976 54 T HN 0.525 nan 8.240 nan 0.000 0.459 55 E N 0.655 120.880 120.200 0.042 0.000 2.449 55 E HA 0.285 4.635 4.350 0.000 0.000 0.254 55 E C 1.166 177.756 176.600 -0.016 0.000 0.907 55 E CA -1.025 55.411 56.400 0.059 0.000 0.840 55 E CB 0.938 30.691 29.700 0.089 0.000 1.459 55 E HN 0.749 nan 8.360 nan 0.000 0.407 56 H N 0.503 119.589 119.070 0.025 0.000 2.394 56 H HA -0.192 4.364 4.556 0.000 0.000 0.297 56 H C 1.789 177.127 175.328 0.018 0.000 1.113 56 H CA 1.518 57.575 56.048 0.016 0.000 1.277 56 H CB -0.092 29.678 29.762 0.013 0.000 1.370 56 H HN 0.318 nan 8.280 nan 0.000 0.506 57 L N 0.402 121.220 121.223 -0.676 0.000 2.093 57 L HA -0.074 4.266 4.340 0.000 0.000 0.208 57 L C 2.799 179.579 176.870 -0.150 0.000 1.085 57 L CA 1.706 56.312 54.840 -0.389 0.000 0.755 57 L CB -0.586 41.219 42.059 -0.424 0.000 0.904 57 L HN 0.300 nan 8.230 nan 0.000 0.435 58 M N -0.948 118.576 119.600 -0.125 0.000 2.200 58 M HA 0.027 4.507 4.480 0.000 0.000 0.265 58 M C 2.128 178.409 176.300 -0.031 0.000 1.066 58 M CA 1.842 57.104 55.300 -0.063 0.000 1.127 58 M CB -0.492 32.075 32.600 -0.055 0.000 1.379 58 M HN 0.196 nan 8.290 nan 0.000 0.420 59 A N -0.839 121.971 122.820 -0.017 0.000 1.930 59 A HA -0.057 4.263 4.320 0.000 0.000 0.217 59 A C 2.152 179.747 177.584 0.018 0.000 1.175 59 A CA 1.810 53.853 52.037 0.011 0.000 0.627 59 A CB -1.185 17.834 19.000 0.032 0.000 0.815 59 A HN 0.364 nan 8.150 nan 0.000 0.443 60 V N -0.131 119.798 119.914 0.024 0.000 2.295 60 V HA -0.181 3.939 4.120 0.000 0.000 0.246 60 V C 2.806 178.909 176.094 0.015 0.000 1.049 60 V CA 2.048 64.367 62.300 0.031 0.000 1.024 60 V CB -1.332 30.523 31.823 0.053 0.000 0.648 60 V HN 0.606 nan 8.190 nan 0.000 0.447 61 G N -0.915 107.886 108.800 0.002 0.000 2.402 61 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 61 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 61 G C 1.540 176.440 174.900 0.000 0.000 1.162 61 G CA 0.828 45.927 45.100 -0.002 0.000 0.777 61 G HN 0.286 nan 8.290 nan 0.000 0.539 62 M N 1.233 120.832 119.600 -0.002 0.000 2.117 62 M HA 0.056 4.536 4.480 0.000 0.000 0.262 62 M C 2.950 179.254 176.300 0.006 0.000 1.065 62 M CA 1.263 56.563 55.300 0.000 0.000 1.114 62 M CB -1.146 31.453 32.600 -0.002 0.000 1.361 62 M HN 0.323 nan 8.290 nan 0.000 0.408 63 A N 0.239 123.064 122.820 0.009 0.000 1.968 63 A HA -0.080 4.240 4.320 0.000 0.000 0.217 63 A C 2.477 180.067 177.584 0.011 0.000 1.169 63 A CA 2.077 54.120 52.037 0.011 0.000 0.638 63 A CB -0.843 18.165 19.000 0.014 0.000 0.812 63 A HN 0.504 nan 8.150 nan 0.000 0.446 64 R N -0.612 119.895 120.500 0.011 0.000 2.148 64 R HA 0.182 4.522 4.340 0.000 0.000 0.227 64 R C 1.759 178.066 176.300 0.013 0.000 1.103 64 R CA 1.676 57.783 56.100 0.012 0.000 0.983 64 R CB -1.170 29.137 30.300 0.012 0.000 0.874 64 R HN 0.445 nan 8.270 nan 0.000 0.451 65 L N -1.301 119.929 121.223 0.013 0.000 2.567 65 L HA 0.399 4.739 4.340 0.000 0.000 0.225 65 L C 1.855 178.733 176.870 0.013 0.000 1.119 65 L CA 1.310 56.160 54.840 0.017 0.000 0.871 65 L CB 1.012 43.084 42.059 0.021 0.000 1.036 65 L HN 0.600 nan 8.230 nan 0.000 0.459 66 G N -2.135 106.671 108.800 0.009 0.000 2.480 66 G HA2 -0.158 3.802 3.960 0.000 0.000 0.193 66 G HA3 -0.158 3.802 3.960 0.000 0.000 0.193 66 G C 0.703 175.606 174.900 0.004 0.000 1.004 66 G CA -0.265 44.838 45.100 0.005 0.000 0.696 66 G HN 0.482 nan 8.290 nan 0.000 0.478 67 G N -0.450 108.353 108.800 0.004 0.000 2.714 67 G HA2 0.727 4.687 3.960 0.000 0.000 0.197 67 G HA3 0.727 4.687 3.960 0.000 0.000 0.197 67 G C -0.307 174.598 174.900 0.007 0.000 1.449 67 G CA 0.011 45.114 45.100 0.005 0.000 1.065 67 G HN 1.088 nan 8.290 nan 0.000 0.575 68 I N -2.087 118.487 120.570 0.007 0.000 3.004 68 I HA 0.629 4.799 4.170 0.000 0.000 0.305 68 I C -0.604 175.518 176.117 0.009 0.000 1.312 68 I CA -0.886 60.420 61.300 0.010 0.000 0.992 68 I CB 2.311 40.318 38.000 0.012 0.000 1.282 68 I HN 0.740 nan 8.210 nan 0.000 0.449 69 G N 5.029 113.836 108.800 0.011 0.000 2.513 69 G HA2 0.687 4.647 3.960 0.000 0.000 0.317 69 G HA3 0.687 4.647 3.960 0.000 0.000 0.317 69 G C -1.712 173.198 174.900 0.016 0.000 1.277 69 G CA -0.381 44.726 45.100 0.011 0.000 0.955 69 G HN 0.322 nan 8.290 nan 0.000 0.484 70 I N 3.019 123.601 120.570 0.019 0.000 2.328 70 I HA 0.244 4.414 4.170 0.000 0.000 0.287 70 I C 0.096 176.232 176.117 0.032 0.000 1.012 70 I CA -0.756 60.557 61.300 0.022 0.000 1.195 70 I CB 1.517 39.530 38.000 0.022 0.000 1.350 70 I HN 0.249 nan 8.210 nan 0.000 0.464 71 I N 6.539 127.117 120.570 0.014 0.000 2.598 71 I HA 0.011 4.181 4.170 0.000 0.000 0.284 71 I C 0.775 176.876 176.117 -0.027 0.000 1.140 71 I CA -0.182 61.109 61.300 -0.014 0.000 1.420 71 I CB -0.476 37.491 38.000 -0.055 0.000 1.387 71 I HN 0.680 nan 8.210 nan 0.000 0.553 72 H N 5.356 124.431 119.070 0.009 0.000 2.757 72 H HA 0.171 4.727 4.556 0.000 0.000 0.370 72 H C 0.778 176.116 175.328 0.018 0.000 1.172 72 H CA -0.563 55.490 56.048 0.009 0.000 1.426 72 H CB 0.504 30.269 29.762 0.004 0.000 1.438 72 H HN 0.574 nan 8.280 nan 0.000 0.612 73 K N 0.802 121.263 120.400 0.102 0.000 2.444 73 K HA -0.029 4.291 4.320 0.000 0.000 0.193 73 K C 0.363 177.026 176.600 0.105 0.000 1.024 73 K CA 0.326 56.641 56.287 0.048 0.000 1.077 73 K CB 0.136 32.665 32.500 0.047 0.000 0.833 73 K HN 0.418 nan 8.250 nan 0.000 0.517 74 N N 2.390 121.273 118.700 0.305 0.000 3.115 74 N HA 0.078 4.819 4.740 0.000 0.000 0.305 74 N C -0.735 174.922 175.510 0.245 0.000 1.305 74 N CA -0.103 53.114 53.050 0.278 0.000 1.154 74 N CB -0.191 38.452 38.487 0.260 0.000 1.454 74 N HN 0.495 nan 8.380 nan 0.000 0.551 75 M N -2.425 117.237 119.600 0.103 0.000 2.833 75 M HA 0.384 4.864 4.480 0.000 0.000 0.270 75 M C -1.390 174.922 176.300 0.020 0.000 1.209 75 M CA -1.072 54.264 55.300 0.060 0.000 0.826 75 M CB 0.887 33.498 32.600 0.019 0.000 1.657 75 M HN -0.177 nan 8.290 nan 0.000 0.492 76 D N 1.114 121.524 120.400 0.017 0.000 2.472 76 D HA 0.187 4.827 4.640 0.000 0.000 0.237 76 D C 1.000 177.297 176.300 -0.006 0.000 1.141 76 D CA 0.337 54.342 54.000 0.008 0.000 0.875 76 D CB 0.897 41.703 40.800 0.010 0.000 1.192 76 D HN 0.676 nan 8.370 nan 0.000 0.450 77 M N 2.468 122.066 119.600 -0.005 0.000 2.082 77 M HA -0.231 4.249 4.480 0.000 0.000 0.258 77 M C 2.260 178.552 176.300 -0.013 0.000 1.069 77 M CA 2.488 57.782 55.300 -0.010 0.000 1.102 77 M CB -0.772 31.825 32.600 -0.005 0.000 1.336 77 M HN 0.672 nan 8.290 nan 0.000 0.404 78 E N 0.480 120.674 120.200 -0.009 0.000 2.077 78 E HA -0.167 4.183 4.350 0.000 0.000 0.193 78 E C 1.918 178.510 176.600 -0.013 0.000 0.989 78 E CA 1.878 58.272 56.400 -0.010 0.000 0.800 78 E CB -1.083 28.614 29.700 -0.006 0.000 0.746 78 E HN 0.747 nan 8.360 nan 0.000 0.452 79 S N -0.446 115.247 115.700 -0.011 0.000 2.453 79 S HA -0.150 4.320 4.470 0.000 0.000 0.231 79 S C 2.209 176.794 174.600 -0.026 0.000 1.005 79 S CA 1.283 59.476 58.200 -0.011 0.000 0.949 79 S CB 0.034 63.235 63.200 0.002 0.000 0.774 79 S HN 0.584 nan 8.310 nan 0.000 0.510 80 Q N 0.722 120.499 119.800 -0.039 0.000 2.083 80 Q HA -0.021 4.319 4.340 0.000 0.000 0.198 80 Q C 2.030 178.005 176.000 -0.041 0.000 0.969 80 Q CA 1.410 57.176 55.803 -0.062 0.000 0.838 80 Q CB -0.182 28.514 28.738 -0.071 0.000 0.900 80 Q HN 0.523 nan 8.270 nan 0.000 0.436 81 V N 1.404 121.301 119.914 -0.029 0.000 2.407 81 V HA -0.273 3.847 4.120 0.000 0.000 0.248 81 V C 1.665 177.745 176.094 -0.024 0.000 1.055 81 V CA 2.053 64.340 62.300 -0.022 0.000 1.049 81 V CB -0.775 31.038 31.823 -0.017 0.000 0.662 81 V HN 0.430 nan 8.190 nan 0.000 0.455 82 N N -0.073 118.611 118.700 -0.027 0.000 2.094 82 N HA -0.191 4.549 4.740 0.000 0.000 0.191 82 N C 1.868 177.350 175.510 -0.047 0.000 1.023 82 N CA 1.505 54.533 53.050 -0.037 0.000 0.857 82 N CB -0.121 38.344 38.487 -0.036 0.000 1.013 82 N HN 0.456 nan 8.380 nan 0.000 0.426 83 E N 0.093 120.275 120.200 -0.029 0.000 2.152 83 E HA -0.068 4.282 4.350 0.000 0.000 0.192 83 E C 2.101 178.711 176.600 0.016 0.000 0.983 83 E CA 0.521 56.922 56.400 0.001 0.000 0.818 83 E CB -0.190 29.532 29.700 0.037 0.000 0.758 83 E HN 0.233 nan 8.360 nan 0.000 0.467 84 V N 1.488 121.401 119.914 -0.001 0.000 2.307 84 V HA -0.214 3.906 4.120 0.000 0.000 0.245 84 V C 2.504 178.598 176.094 0.000 0.000 1.045 84 V CA 1.281 63.582 62.300 0.003 0.000 1.024 84 V CB -0.488 31.332 31.823 -0.006 0.000 0.651 84 V HN 0.177 nan 8.190 nan 0.000 0.449 85 L N -0.397 120.818 121.223 -0.013 0.000 2.141 85 L HA -0.151 4.189 4.340 0.000 0.000 0.209 85 L C 2.543 179.399 176.870 -0.023 0.000 1.094 85 L CA 1.464 56.294 54.840 -0.017 0.000 0.763 85 L CB -0.508 41.538 42.059 -0.022 0.000 0.908 85 L HN 0.273 nan 8.230 nan 0.000 0.437 86 K N -0.164 120.210 120.400 -0.043 0.000 2.148 86 K HA -0.126 4.194 4.320 0.000 0.000 0.204 86 K C 1.894 178.488 176.600 -0.010 0.000 1.050 86 K CA 1.050 57.293 56.287 -0.074 0.000 0.942 86 K CB 0.161 32.531 32.500 -0.216 0.000 0.724 86 K HN 0.136 nan 8.250 nan 0.000 0.446 87 V N 1.256 121.187 119.914 0.028 0.000 2.488 87 V HA -0.147 3.973 4.120 0.000 0.000 0.246 87 V C 2.129 178.239 176.094 0.026 0.000 1.046 87 V CA 1.250 63.580 62.300 0.049 0.000 1.053 87 V CB -0.258 31.599 31.823 0.058 0.000 0.679 87 V HN 0.194 nan 8.190 nan 0.000 0.458 88 K N 0.706 121.114 120.400 0.014 0.000 2.057 88 K HA -0.063 4.257 4.320 0.000 0.000 0.207 88 K C 1.309 177.912 176.600 0.005 0.000 1.049 88 K CA 1.025 57.316 56.287 0.008 0.000 0.931 88 K CB -0.431 32.071 32.500 0.003 0.000 0.714 88 K HN 0.395 nan 8.250 nan 0.000 0.440 89 N N 1.162 119.862 118.700 0.000 0.000 2.346 89 N HA -0.014 4.726 4.740 0.000 0.000 0.225 89 N C -0.252 175.260 175.510 0.003 0.000 1.144 89 N CA 0.168 53.217 53.050 -0.001 0.000 0.837 89 N CB 0.419 38.901 38.487 -0.009 0.000 1.069 89 N HN 0.080 nan 8.380 nan 0.000 0.487 90 S N -2.374 113.333 115.700 0.011 0.000 2.598 90 S HA 0.527 4.997 4.470 0.000 0.000 0.209 90 S C 0.810 175.423 174.600 0.021 0.000 1.029 90 S CA -0.084 58.127 58.200 0.019 0.000 1.172 90 S CB 0.463 63.681 63.200 0.030 0.000 1.427 90 S HN 0.243 nan 8.310 nan 0.000 0.418 91 G N -0.028 108.781 108.800 0.015 0.000 2.738 91 G HA2 0.383 4.343 3.960 0.000 0.000 0.195 91 G HA3 0.383 4.343 3.960 0.000 0.000 0.195 91 G C 0.973 175.880 174.900 0.012 0.000 1.001 91 G CA 0.301 45.409 45.100 0.014 0.000 0.759 91 G HN 1.965 nan 8.290 nan 0.000 0.494 136 R N 0.721 121.229 120.500 0.013 0.000 2.428 136 R HA 0.811 5.151 4.340 0.000 0.000 0.294 136 R C -0.957 175.351 176.300 0.014 0.000 1.000 136 R CA -0.633 55.474 56.100 0.012 0.000 0.960 136 R CB 2.006 32.312 30.300 0.010 0.000 1.076 136 R HN 0.448 nan 8.270 nan 0.000 0.475 137 V N -1.318 118.604 119.914 0.013 0.000 3.130 137 V HA 0.891 5.011 4.120 0.000 0.000 0.310 137 V C -0.049 176.051 176.094 0.011 0.000 1.158 137 V CA -0.994 61.314 62.300 0.014 0.000 1.029 137 V CB 1.989 33.823 31.823 0.017 0.000 1.057 137 V HN 0.845 nan 8.190 nan 0.000 0.436 138 G N -0.562 108.245 108.800 0.012 0.000 2.600 138 G HA2 0.968 4.928 3.960 0.000 0.000 0.303 138 G HA3 0.968 4.928 3.960 0.000 0.000 0.303 138 G C -0.954 173.949 174.900 0.006 0.000 1.253 138 G CA -0.492 44.614 45.100 0.009 0.000 0.974 138 G HN 1.736 nan 8.290 nan 0.000 0.483 139 A N -0.867 121.955 122.820 0.003 0.000 2.520 139 A HA 0.862 5.182 4.320 0.000 0.000 0.298 139 A C -0.283 177.302 177.584 0.002 0.000 1.051 139 A CA -0.021 52.014 52.037 -0.003 0.000 0.690 139 A CB 1.474 20.467 19.000 -0.012 0.000 1.281 139 A HN 2.030 nan 8.150 nan 0.000 0.402 140 A N 1.655 124.477 122.820 0.004 0.000 2.301 140 A HA 0.793 5.113 4.320 0.000 0.000 0.312 140 A C -0.116 177.474 177.584 0.010 0.000 1.182 140 A CA -0.314 51.732 52.037 0.015 0.000 0.826 140 A CB -0.092 18.929 19.000 0.035 0.000 1.134 140 A HN 1.744 nan 8.150 nan 0.000 0.501 141 I N -0.358 120.218 120.570 0.010 0.000 2.730 141 I HA 0.851 5.021 4.170 0.000 0.000 0.298 141 I C 0.381 176.505 176.117 0.012 0.000 1.089 141 I CA -0.894 60.411 61.300 0.009 0.000 1.041 141 I CB 2.039 40.041 38.000 0.003 0.000 1.235 141 I HN 0.617 nan 8.210 nan 0.000 0.423 142 G N 2.646 111.454 108.800 0.013 0.000 2.543 142 G HA2 0.552 4.512 3.960 0.000 0.000 0.267 142 G HA3 0.552 4.512 3.960 0.000 0.000 0.267 142 G C 0.004 174.909 174.900 0.008 0.000 1.406 142 G CA -0.492 44.616 45.100 0.013 0.000 1.048 142 G HN 0.921 nan 8.290 nan 0.000 0.548 143 V N -0.909 119.010 119.914 0.007 0.000 2.655 143 V HA 0.196 4.316 4.120 0.000 0.000 0.300 143 V C 0.462 176.558 176.094 0.003 0.000 1.044 143 V CA -0.343 61.959 62.300 0.003 0.000 1.095 143 V CB 0.129 31.954 31.823 0.004 0.000 0.952 143 V HN 1.120 nan 8.190 nan 0.000 0.485 144 N N 1.317 120.017 118.700 -0.000 0.000 2.718 144 N HA -0.260 4.480 4.740 0.000 0.000 0.268 144 N C -0.065 175.445 175.510 0.001 0.000 0.965 144 N CA 1.639 54.689 53.050 -0.001 0.000 0.817 144 N CB -1.707 36.779 38.487 -0.001 0.000 0.914 144 N HN 0.971 nan 8.380 nan 0.000 0.558 145 E N 0.049 120.249 120.200 0.001 0.000 2.663 145 E HA 0.142 4.492 4.350 0.000 0.000 0.240 145 E C 0.934 177.534 176.600 -0.000 0.000 1.227 145 E CA -0.577 55.823 56.400 0.001 0.000 1.528 145 E CB 0.206 29.908 29.700 0.003 0.000 1.472 145 E HN 0.393 nan 8.360 nan 0.000 0.433 146 I N 0.898 121.468 120.570 -0.001 0.000 2.194 146 I HA -0.281 3.889 4.170 0.000 0.000 0.246 146 I C 2.342 178.458 176.117 -0.002 0.000 1.093 146 I CA 1.416 62.715 61.300 -0.002 0.000 1.355 146 I CB -0.657 37.342 38.000 -0.002 0.000 1.046 146 I HN 0.380 nan 8.210 nan 0.000 0.413 147 E N 1.119 121.318 120.200 -0.001 0.000 2.077 147 E HA -0.237 4.113 4.350 0.000 0.000 0.193 147 E C 2.352 178.951 176.600 -0.003 0.000 0.989 147 E CA 1.074 57.473 56.400 -0.002 0.000 0.800 147 E CB -0.106 29.593 29.700 -0.001 0.000 0.746 147 E HN 0.409 nan 8.360 nan 0.000 0.452 148 R N -0.109 120.390 120.500 -0.002 0.000 2.092 148 R HA -0.052 4.288 4.340 0.000 0.000 0.231 148 R C 2.202 178.499 176.300 -0.005 0.000 1.119 148 R CA 1.145 57.243 56.100 -0.004 0.000 0.970 148 R CB -0.154 30.144 30.300 -0.003 0.000 0.864 148 R HN 0.102 nan 8.270 nan 0.000 0.440 149 A N 0.910 123.727 122.820 -0.004 0.000 1.969 149 A HA -0.132 4.188 4.320 0.000 0.000 0.218 149 A C 2.347 179.928 177.584 -0.004 0.000 1.169 149 A CA 2.039 54.074 52.037 -0.004 0.000 0.635 149 A CB -0.624 18.374 19.000 -0.003 0.000 0.810 149 A HN 0.487 nan 8.150 nan 0.000 0.445 150 K N -0.009 120.389 120.400 -0.003 0.000 2.057 150 K HA 0.152 4.472 4.320 0.000 0.000 0.206 150 K C 1.819 178.416 176.600 -0.004 0.000 1.050 150 K CA 1.412 57.697 56.287 -0.003 0.000 0.935 150 K CB -1.127 31.371 32.500 -0.003 0.000 0.715 150 K HN 0.487 nan 8.250 nan 0.000 0.439 151 L N 0.219 121.439 121.223 -0.005 0.000 2.456 151 L HA 0.014 4.354 4.340 0.000 0.000 0.224 151 L C 2.322 179.187 176.870 -0.007 0.000 1.148 151 L CA 0.523 55.359 54.840 -0.006 0.000 0.825 151 L CB -0.141 41.914 42.059 -0.007 0.000 0.937 151 L HN 0.274 nan 8.230 nan 0.000 0.450 152 L N -2.201 119.018 121.223 -0.007 0.000 2.253 152 L HA -0.023 4.317 4.340 0.000 0.000 0.205 152 L C 2.325 179.192 176.870 -0.004 0.000 1.078 152 L CA 0.093 54.929 54.840 -0.007 0.000 0.805 152 L CB -0.200 41.855 42.059 -0.008 0.000 0.963 152 L HN -0.061 nan 8.230 nan 0.000 0.459 153 V N 1.046 120.958 119.914 -0.003 0.000 2.295 153 V HA -0.268 3.852 4.120 0.000 0.000 0.246 153 V C 2.497 178.590 176.094 -0.002 0.000 1.049 153 V CA 2.240 64.539 62.300 -0.002 0.000 1.024 153 V CB -0.689 31.133 31.823 -0.002 0.000 0.648 153 V HN 0.630 nan 8.190 nan 0.000 0.447 154 E N 1.351 121.550 120.200 -0.003 0.000 2.268 154 E HA -0.114 4.236 4.350 0.000 0.000 0.195 154 E C 1.981 178.579 176.600 -0.003 0.000 0.995 154 E CA 1.232 57.630 56.400 -0.003 0.000 0.836 154 E CB -0.324 29.374 29.700 -0.003 0.000 0.763 154 E HN 0.519 nan 8.360 nan 0.000 0.491 155 A N 1.375 124.193 122.820 -0.004 0.000 2.119 155 A HA 0.242 4.562 4.320 0.000 0.000 0.217 155 A C 1.833 179.415 177.584 -0.004 0.000 1.153 155 A CA 0.840 52.874 52.037 -0.005 0.000 0.692 155 A CB -0.452 18.544 19.000 -0.007 0.000 0.799 155 A HN 0.564 nan 8.150 nan 0.000 0.458 156 G N -1.338 107.460 108.800 -0.002 0.000 2.215 156 G HA2 -0.066 3.894 3.960 0.000 0.000 0.198 156 G HA3 -0.066 3.894 3.960 0.000 0.000 0.198 156 G C 0.097 174.997 174.900 0.001 0.000 1.047 156 G CA 0.063 45.163 45.100 -0.000 0.000 0.747 156 G HN 0.989 nan 8.290 nan 0.000 0.495 157 V N -0.596 119.319 119.914 0.000 0.000 3.003 157 V HA 0.472 4.592 4.120 0.000 0.000 0.305 157 V C 1.273 177.369 176.094 0.004 0.000 1.078 157 V CA 1.268 63.569 62.300 0.002 0.000 1.083 157 V CB 1.236 33.059 31.823 -0.000 0.000 1.039 157 V HN 0.400 nan 8.190 nan 0.000 0.481 158 D N 1.487 121.891 120.400 0.005 0.000 2.394 158 D HA 0.175 4.815 4.640 0.000 0.000 0.226 158 D C -0.255 176.049 176.300 0.007 0.000 0.990 158 D CA 0.849 54.853 54.000 0.007 0.000 0.902 158 D CB 0.533 41.338 40.800 0.008 0.000 1.038 158 D HN 0.511 nan 8.370 nan 0.000 0.499 159 V N -0.596 119.322 119.914 0.007 0.000 2.841 159 V HA 0.543 4.663 4.120 0.000 0.000 0.310 159 V C -0.814 175.283 176.094 0.006 0.000 1.090 159 V CA -1.023 61.282 62.300 0.007 0.000 0.930 159 V CB 2.437 34.266 31.823 0.010 0.000 1.014 159 V HN -0.100 nan 8.190 nan 0.000 0.425 160 I N 3.345 123.918 120.570 0.004 0.000 2.362 160 I HA 0.470 4.640 4.170 0.000 0.000 0.289 160 I C -0.621 175.498 176.117 0.004 0.000 0.994 160 I CA -0.899 60.403 61.300 0.003 0.000 1.158 160 I CB 2.160 40.160 38.000 0.000 0.000 1.315 160 I HN 0.475 nan 8.210 nan 0.000 0.451 161 V N 7.496 127.413 119.914 0.006 0.000 2.318 161 V HA 0.162 4.282 4.120 0.000 0.000 0.271 161 V C -0.002 176.095 176.094 0.006 0.000 1.030 161 V CA -0.563 61.741 62.300 0.007 0.000 0.844 161 V CB 1.252 33.082 31.823 0.012 0.000 1.015 161 V HN 0.401 nan 8.190 nan 0.000 0.460 162 L N 5.521 126.745 121.223 0.002 0.000 2.385 162 L HA 0.376 4.716 4.340 0.000 0.000 0.285 162 L C 0.064 176.935 176.870 0.001 0.000 1.125 162 L CA 0.737 55.577 54.840 -0.000 0.000 0.890 162 L CB 0.029 42.084 42.059 -0.006 0.000 1.251 162 L HN 0.621 nan 8.230 nan 0.000 0.445 163 D N 2.560 122.964 120.400 0.007 0.000 2.192 163 D HA 0.441 5.081 4.640 0.000 0.000 0.246 163 D C -1.217 175.091 176.300 0.013 0.000 1.042 163 D CA -0.033 53.974 54.000 0.011 0.000 0.847 163 D CB 1.902 42.714 40.800 0.019 0.000 1.186 163 D HN 0.485 nan 8.370 nan 0.000 0.461 164 S N 1.432 117.141 115.700 0.014 0.000 2.618 164 S HA 0.569 5.039 4.470 0.000 0.000 0.277 164 S C 0.595 175.218 174.600 0.039 0.000 1.138 164 S CA 0.007 58.220 58.200 0.023 0.000 0.844 164 S CB 1.544 64.751 63.200 0.011 0.000 1.127 164 S HN 0.469 nan 8.310 nan 0.000 0.474 165 A N 1.369 124.223 122.820 0.056 0.000 1.930 165 A HA 0.079 4.399 4.320 0.000 0.000 0.217 165 A C 0.762 178.426 177.584 0.133 0.000 1.175 165 A CA 1.636 53.717 52.037 0.074 0.000 0.627 165 A CB -0.668 18.370 19.000 0.063 0.000 0.815 165 A HN 0.908 nan 8.150 nan 0.000 0.443 166 H N -1.680 117.400 119.070 0.017 0.000 2.991 166 H HA 0.509 5.065 4.556 0.000 0.000 0.304 166 H C 1.006 176.355 175.328 0.036 0.000 1.040 166 H CA -0.383 55.680 56.048 0.025 0.000 1.410 166 H CB 0.747 30.521 29.762 0.020 0.000 1.529 166 H HN 0.020 nan 8.280 nan 0.000 0.509 167 G N 2.031 110.711 108.800 -0.199 0.000 2.421 167 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 167 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 167 G C 0.668 175.429 174.900 -0.231 0.000 1.143 167 G CA 0.047 45.045 45.100 -0.170 0.000 0.784 167 G HN 0.740 nan 8.290 nan 0.000 0.541 168 H N 0.986 119.700 119.070 -0.593 0.000 2.966 168 H HA 0.366 4.922 4.556 0.000 0.000 0.217 168 H C -0.132 174.967 175.328 -0.383 0.000 1.906 168 H CA -0.229 55.572 56.048 -0.410 0.000 1.351 168 H CB -0.364 29.254 29.762 -0.239 0.000 1.722 168 H HN 0.349 nan 8.280 nan 0.000 0.562 169 S N 1.284 116.832 115.700 -0.254 0.000 2.634 169 S HA 0.114 4.584 4.470 0.000 0.000 0.296 169 S C 0.741 175.282 174.600 -0.099 0.000 1.104 169 S CA -1.016 57.091 58.200 -0.156 0.000 0.920 169 S CB 1.837 64.995 63.200 -0.070 0.000 1.111 169 S HN 0.311 nan 8.310 nan 0.000 0.493 170 L N 1.925 123.106 121.223 -0.071 0.000 2.046 170 L HA 0.021 4.361 4.340 0.000 0.000 0.208 170 L C 1.830 178.681 176.870 -0.032 0.000 1.077 170 L CA 1.940 56.750 54.840 -0.049 0.000 0.747 170 L CB -1.406 40.630 42.059 -0.038 0.000 0.896 170 L HN 0.874 nan 8.230 nan 0.000 0.432 171 N N -0.792 117.894 118.700 -0.024 0.000 2.272 171 N HA -0.185 4.555 4.740 0.000 0.000 0.185 171 N C 1.685 177.185 175.510 -0.017 0.000 1.014 171 N CA 1.069 54.109 53.050 -0.015 0.000 0.870 171 N CB -0.018 38.466 38.487 -0.006 0.000 0.975 171 N HN 0.294 nan 8.380 nan 0.000 0.433 172 I N 1.013 121.567 120.570 -0.026 0.000 2.233 172 I HA -0.139 4.031 4.170 0.000 0.000 0.243 172 I C 2.016 178.120 176.117 -0.021 0.000 1.093 172 I CA 1.068 62.352 61.300 -0.025 0.000 1.380 172 I CB -0.742 37.235 38.000 -0.039 0.000 1.067 172 I HN 0.151 nan 8.210 nan 0.000 0.413 173 I N 0.399 120.956 120.570 -0.022 0.000 2.226 173 I HA -0.288 3.882 4.170 0.000 0.000 0.245 173 I C 2.645 178.753 176.117 -0.016 0.000 1.100 173 I CA 1.149 62.439 61.300 -0.017 0.000 1.374 173 I CB -0.454 37.537 38.000 -0.015 0.000 1.057 173 I HN 0.103 nan 8.210 nan 0.000 0.413 174 R N 0.529 121.020 120.500 -0.015 0.000 2.105 174 R HA -0.121 4.219 4.340 0.000 0.000 0.239 174 R C 2.321 178.615 176.300 -0.010 0.000 1.135 174 R CA 1.948 58.041 56.100 -0.012 0.000 0.967 174 R CB -0.821 29.472 30.300 -0.011 0.000 0.861 174 R HN 0.338 nan 8.270 nan 0.000 0.442 175 T N 0.654 115.201 114.554 -0.011 0.000 2.857 175 T HA -0.028 4.322 4.350 0.000 0.000 0.266 175 T C 1.724 176.418 174.700 -0.010 0.000 1.048 175 T CA 0.710 62.805 62.100 -0.009 0.000 1.139 175 T CB -0.120 68.743 68.868 -0.008 0.000 0.874 175 T HN 0.121 nan 8.240 nan 0.000 0.455 176 L N 0.569 121.784 121.223 -0.013 0.000 2.017 176 L HA -0.102 4.238 4.340 0.000 0.000 0.208 176 L C 2.525 179.387 176.870 -0.014 0.000 1.073 176 L CA 1.575 56.406 54.840 -0.015 0.000 0.745 176 L CB -0.225 41.822 42.059 -0.019 0.000 0.894 176 L HN 0.217 nan 8.230 nan 0.000 0.432 177 K N -0.609 119.784 120.400 -0.013 0.000 2.148 177 K HA -0.218 4.102 4.320 0.000 0.000 0.204 177 K C 1.876 178.471 176.600 -0.009 0.000 1.050 177 K CA 1.236 57.516 56.287 -0.012 0.000 0.942 177 K CB 0.005 32.499 32.500 -0.011 0.000 0.724 177 K HN 0.329 nan 8.250 nan 0.000 0.446 178 E N 0.788 120.983 120.200 -0.008 0.000 2.216 178 E HA -0.059 4.291 4.350 0.000 0.000 0.192 178 E C 1.767 178.364 176.600 -0.005 0.000 0.988 178 E CA 0.449 56.845 56.400 -0.006 0.000 0.834 178 E CB 0.198 29.895 29.700 -0.005 0.000 0.772 178 E HN 0.212 nan 8.360 nan 0.000 0.479 179 I N 0.490 121.056 120.570 -0.006 0.000 2.235 179 I HA -0.189 3.981 4.170 0.000 0.000 0.241 179 I C 2.255 178.369 176.117 -0.005 0.000 1.085 179 I CA 0.607 61.904 61.300 -0.005 0.000 1.378 179 I CB -0.057 37.939 38.000 -0.006 0.000 1.076 179 I HN -0.065 nan 8.210 nan 0.000 0.415 180 K N 0.877 121.273 120.400 -0.007 0.000 2.147 180 K HA -0.131 4.189 4.320 0.000 0.000 0.205 180 K C 2.299 178.897 176.600 -0.005 0.000 1.049 180 K CA 1.828 58.112 56.287 -0.006 0.000 0.936 180 K CB -0.423 32.071 32.500 -0.010 0.000 0.722 180 K HN 0.442 nan 8.250 nan 0.000 0.446 181 S N 0.626 116.324 115.700 -0.005 0.000 2.362 181 S HA -0.049 4.421 4.470 0.000 0.000 0.221 181 S C 1.963 176.561 174.600 -0.002 0.000 1.032 181 S CA 0.714 58.912 58.200 -0.003 0.000 0.973 181 S CB -0.024 63.174 63.200 -0.003 0.000 0.849 181 S HN 0.206 nan 8.310 nan 0.000 0.465 182 K N 1.100 121.498 120.400 -0.002 0.000 2.021 182 K HA 0.182 4.503 4.320 0.000 0.000 0.205 182 K C 1.094 177.693 176.600 -0.001 0.000 1.047 182 K CA 0.961 57.247 56.287 -0.002 0.000 0.943 182 K CB -0.149 32.350 32.500 -0.002 0.000 0.725 182 K HN 0.594 nan 8.250 nan 0.000 0.439 183 M N -0.116 119.483 119.600 -0.002 0.000 2.578 183 M HA 0.365 4.845 4.480 0.000 0.000 0.321 183 M C -0.990 175.310 176.300 -0.001 0.000 1.182 183 M CA -0.778 54.521 55.300 -0.001 0.000 0.965 183 M CB 1.598 34.197 32.600 -0.001 0.000 1.694 183 M HN -0.269 nan 8.290 nan 0.000 0.461 184 N N 2.262 120.962 118.700 0.000 0.000 2.558 184 N HA 0.648 5.388 4.740 0.000 0.000 0.233 184 N C -2.034 173.477 175.510 0.001 0.000 1.038 184 N CA -0.229 52.822 53.050 0.001 0.000 0.934 184 N CB 0.479 38.967 38.487 0.002 0.000 1.175 184 N HN 0.737 nan 8.380 nan 0.000 0.512 185 I N 0.957 121.527 120.570 0.001 0.000 2.984 185 I HA 0.251 4.421 4.170 0.000 0.000 0.303 185 I C -1.390 174.728 176.117 0.002 0.000 1.381 185 I CA -0.681 60.620 61.300 0.002 0.000 0.988 185 I CB 1.986 39.987 38.000 0.001 0.000 1.307 185 I HN 0.296 nan 8.210 nan 0.000 0.460 186 D N 4.447 124.849 120.400 0.004 0.000 2.348 186 D HA 0.352 4.992 4.640 0.000 0.000 0.253 186 D C -0.785 175.516 176.300 0.002 0.000 1.161 186 D CA 0.308 54.311 54.000 0.004 0.000 0.876 186 D CB 1.433 42.238 40.800 0.008 0.000 1.160 186 D HN 0.168 nan 8.370 nan 0.000 0.459 187 V N 4.615 124.529 119.914 -0.001 0.000 2.378 187 V HA 0.327 4.447 4.120 0.000 0.000 0.288 187 V C 0.485 176.576 176.094 -0.004 0.000 1.016 187 V CA -0.750 61.548 62.300 -0.003 0.000 0.840 187 V CB 1.226 33.044 31.823 -0.008 0.000 0.994 187 V HN 0.336 nan 8.190 nan 0.000 0.431 188 I N 5.211 125.781 120.570 -0.001 0.000 2.342 188 I HA 0.444 4.614 4.170 0.000 0.000 0.291 188 I C -0.382 175.732 176.117 -0.005 0.000 1.010 188 I CA -0.533 60.766 61.300 -0.001 0.000 1.308 188 I CB 1.641 39.645 38.000 0.007 0.000 1.400 188 I HN 0.280 nan 8.210 nan 0.000 0.488 189 V N 5.289 125.195 119.914 -0.013 0.000 2.448 189 V HA 0.878 4.998 4.120 0.000 0.000 0.295 189 V C 0.364 176.447 176.094 -0.019 0.000 1.025 189 V CA -0.350 61.940 62.300 -0.018 0.000 0.859 189 V CB 1.328 33.134 31.823 -0.028 0.000 0.988 189 V HN 0.976 nan 8.190 nan 0.000 0.431 190 G N 3.080 111.872 108.800 -0.014 0.000 2.687 190 G HA2 0.429 4.389 3.960 0.000 0.000 0.291 190 G HA3 0.429 4.389 3.960 0.000 0.000 0.291 190 G C -1.583 173.312 174.900 -0.008 0.000 1.420 190 G CA -0.801 44.293 45.100 -0.011 0.000 0.796 190 G HN 0.525 nan 8.290 nan 0.000 0.485 191 N N -0.234 118.468 118.700 0.002 0.000 2.400 191 N HA 0.571 5.311 4.740 0.000 0.000 0.288 191 N C -0.229 175.286 175.510 0.008 0.000 1.024 191 N CA -0.366 52.690 53.050 0.009 0.000 0.894 191 N CB 2.535 41.038 38.487 0.026 0.000 1.173 191 N HN 0.545 nan 8.380 nan 0.000 0.487 192 V N -0.651 119.259 119.914 -0.006 0.000 3.113 192 V HA 0.595 4.715 4.120 0.000 0.000 0.316 192 V C 0.234 176.326 176.094 -0.003 0.000 1.125 192 V CA -0.550 61.744 62.300 -0.011 0.000 1.026 192 V CB 1.777 33.557 31.823 -0.071 0.000 1.080 192 V HN 0.381 nan 8.190 nan 0.000 0.444 193 V N 0.202 120.116 119.914 -0.001 0.000 3.309 193 V HA 0.235 4.355 4.120 0.000 0.000 0.268 193 V C 0.710 176.792 176.094 -0.021 0.000 1.631 193 V CA 1.218 63.515 62.300 -0.005 0.000 1.018 193 V CB 0.745 32.578 31.823 0.017 0.000 0.841 193 V HN 1.270 nan 8.190 nan 0.000 0.418 194 T N -1.976 112.558 114.554 -0.033 0.000 2.940 194 T HA 0.387 4.737 4.350 0.000 0.000 0.288 194 T C 0.963 175.613 174.700 -0.084 0.000 1.033 194 T CA 0.049 62.123 62.100 -0.044 0.000 1.033 194 T CB 1.645 70.502 68.868 -0.018 0.000 1.079 194 T HN 0.289 nan 8.240 nan 0.000 0.496 195 E N 1.139 121.302 120.200 -0.061 0.000 2.152 195 E HA -0.157 4.193 4.350 0.000 0.000 0.192 195 E C 1.222 177.773 176.600 -0.083 0.000 0.983 195 E CA 1.053 57.417 56.400 -0.060 0.000 0.818 195 E CB -0.379 29.304 29.700 -0.028 0.000 0.758 195 E HN 0.817 nan 8.360 nan 0.000 0.467 196 E N 1.895 122.042 120.200 -0.088 0.000 2.110 196 E HA -0.075 4.275 4.350 0.000 0.000 0.193 196 E C 2.084 178.501 176.600 -0.306 0.000 0.988 196 E CA 1.601 57.944 56.400 -0.096 0.000 0.804 196 E CB -0.342 29.358 29.700 -0.000 0.000 0.745 196 E HN 0.435 nan 8.360 nan 0.000 0.458 197 A N 0.421 122.915 122.820 -0.542 0.000 1.929 197 A HA -0.129 4.191 4.320 0.000 0.000 0.216 197 A C 2.291 179.620 177.584 -0.425 0.000 1.176 197 A CA 1.722 53.179 52.037 -0.966 0.000 0.628 197 A CB -0.813 17.776 19.000 -0.685 0.000 0.816 197 A HN 0.247 nan 8.150 nan 0.000 0.444 198 T N -0.155 114.252 114.554 -0.245 0.000 2.777 198 T HA -0.122 4.228 4.350 0.000 0.000 0.266 198 T C 2.004 176.612 174.700 -0.153 0.000 1.040 198 T CA 1.734 63.741 62.100 -0.154 0.000 1.141 198 T CB -0.160 68.651 68.868 -0.095 0.000 0.868 198 T HN 0.507 nan 8.240 nan 0.000 0.444 199 K N 1.387 121.709 120.400 -0.129 0.000 2.032 199 K HA -0.098 4.222 4.320 0.000 0.000 0.209 199 K C 2.283 178.796 176.600 -0.146 0.000 1.048 199 K CA 1.445 57.665 56.287 -0.113 0.000 0.927 199 K CB -0.143 32.341 32.500 -0.027 0.000 0.712 199 K HN 0.373 nan 8.250 nan 0.000 0.441 200 E N 0.010 120.146 120.200 -0.105 0.000 2.077 200 E HA -0.174 4.176 4.350 0.000 0.000 0.193 200 E C 2.050 178.602 176.600 -0.078 0.000 0.989 200 E CA 1.410 57.779 56.400 -0.051 0.000 0.800 200 E CB -0.113 29.624 29.700 0.061 0.000 0.746 200 E HN 0.291 nan 8.360 nan 0.000 0.452 201 L N 0.587 121.751 121.223 -0.100 0.000 2.056 201 L HA -0.170 4.170 4.340 0.000 0.000 0.207 201 L C 2.465 179.256 176.870 -0.132 0.000 1.078 201 L CA 0.814 55.598 54.840 -0.093 0.000 0.749 201 L CB -0.363 41.645 42.059 -0.086 0.000 0.901 201 L HN 0.140 nan 8.230 nan 0.000 0.433 202 I N -0.200 120.246 120.570 -0.207 0.000 2.163 202 I HA -0.284 3.886 4.170 0.000 0.000 0.243 202 I C 2.410 178.352 176.117 -0.292 0.000 1.085 202 I CA 1.440 62.561 61.300 -0.299 0.000 1.347 202 I CB -0.314 37.359 38.000 -0.546 0.000 1.044 202 I HN 0.279 nan 8.210 nan 0.000 0.408 203 E N 0.500 120.532 120.200 -0.279 0.000 2.268 203 E HA -0.123 4.227 4.350 0.000 0.000 0.195 203 E C 1.119 177.660 176.600 -0.099 0.000 0.995 203 E CA 0.601 56.893 56.400 -0.180 0.000 0.836 203 E CB -0.126 29.497 29.700 -0.129 0.000 0.763 203 E HN 0.530 nan 8.360 nan 0.000 0.491 204 N N -0.022 118.625 118.700 -0.088 0.000 2.268 204 N HA 0.028 4.768 4.740 0.000 0.000 0.204 204 N C 0.317 175.796 175.510 -0.052 0.000 1.124 204 N CA 0.517 53.535 53.050 -0.054 0.000 0.838 204 N CB 1.323 39.787 38.487 -0.039 0.000 0.994 204 N HN 0.149 nan 8.380 nan 0.000 0.489 205 G N 0.806 109.565 108.800 -0.067 0.000 2.255 205 G HA2 -0.191 3.769 3.960 0.000 0.000 0.239 205 G HA3 -0.191 3.769 3.960 0.000 0.000 0.239 205 G C -0.059 174.813 174.900 -0.047 0.000 1.083 205 G CA 0.006 45.076 45.100 -0.051 0.000 0.826 205 G HN 0.458 nan 8.290 nan 0.000 0.493 206 A N -0.332 122.449 122.820 -0.064 0.000 2.309 206 A HA 0.701 5.021 4.320 0.000 0.000 0.298 206 A C 0.957 178.516 177.584 -0.042 0.000 1.165 206 A CA 0.173 52.180 52.037 -0.051 0.000 0.821 206 A CB 0.615 19.579 19.000 -0.060 0.000 1.102 206 A HN 0.210 nan 8.150 nan 0.000 0.500 207 D N 1.576 121.964 120.400 -0.021 0.000 2.355 207 D HA 0.169 4.809 4.640 0.000 0.000 0.206 207 D C 0.782 177.085 176.300 0.006 0.000 1.010 207 D CA 1.245 55.242 54.000 -0.004 0.000 0.875 207 D CB 0.652 41.454 40.800 0.004 0.000 0.966 207 D HN 0.660 nan 8.370 nan 0.000 0.512 208 G N 0.420 109.220 108.800 0.000 0.000 2.706 208 G HA2 0.600 4.560 3.960 0.000 0.000 0.297 208 G HA3 0.600 4.560 3.960 0.000 0.000 0.297 208 G C -1.345 173.552 174.900 -0.004 0.000 1.403 208 G CA -0.519 44.586 45.100 0.009 0.000 0.954 208 G HN -0.029 nan 8.290 nan 0.000 0.500 209 I N 1.296 121.864 120.570 -0.003 0.000 2.418 209 I HA 0.351 4.521 4.170 0.000 0.000 0.287 209 I C -0.066 176.049 176.117 -0.004 0.000 1.008 209 I CA -0.727 60.564 61.300 -0.015 0.000 1.104 209 I CB 2.242 40.221 38.000 -0.035 0.000 1.264 209 I HN 0.205 nan 8.210 nan 0.000 0.438 210 K N 6.168 126.566 120.400 -0.003 0.000 2.248 210 K HA 0.531 4.851 4.320 0.000 0.000 0.281 210 K C -1.171 175.431 176.600 0.003 0.000 1.054 210 K CA -0.432 55.859 56.287 0.007 0.000 0.903 210 K CB 1.277 33.783 32.500 0.011 0.000 1.077 210 K HN 0.355 nan 8.250 nan 0.000 0.474 211 V N 2.369 122.288 119.914 0.009 0.000 2.398 211 V HA 0.682 4.802 4.120 0.000 0.000 0.286 211 V C 0.201 176.304 176.094 0.015 0.000 1.026 211 V CA -0.582 61.720 62.300 0.004 0.000 0.868 211 V CB 1.383 33.202 31.823 -0.006 0.000 0.982 211 V HN 0.982 nan 8.190 nan 0.000 0.443 212 G N 5.140 113.947 108.800 0.012 0.000 1.873 212 G HA2 0.260 4.220 3.960 0.000 0.000 0.199 212 G HA3 0.260 4.220 3.960 0.000 0.000 0.199 212 G C -1.332 173.580 174.900 0.021 0.000 1.821 212 G CA -0.727 44.383 45.100 0.016 0.000 0.955 212 G HN 0.577 nan 8.290 nan 0.000 0.616 213 I N 2.633 123.212 120.570 0.015 0.000 2.476 213 I HA 0.642 4.812 4.170 0.000 0.000 0.281 213 I C 1.031 177.150 176.117 0.004 0.000 1.040 213 I CA 0.338 61.651 61.300 0.022 0.000 1.094 213 I CB 1.520 39.546 38.000 0.043 0.000 1.219 213 I HN 1.143 nan 8.210 nan 0.000 0.450 214 G N 6.481 115.283 108.800 0.004 0.000 2.799 214 G HA2 -0.133 3.827 3.960 0.000 0.000 0.200 214 G HA3 -0.133 3.827 3.960 0.000 0.000 0.200 214 G C -2.458 172.441 174.900 -0.003 0.000 1.206 214 G CA -0.457 44.640 45.100 -0.005 0.000 0.827 214 G HN 0.431 nan 8.290 nan 0.000 0.511 215 P HA 0.500 nan 4.420 nan 0.000 0.289 215 P C 0.613 177.929 177.300 0.027 0.000 1.299 215 P CA 1.259 64.368 63.100 0.015 0.000 0.766 215 P CB 0.262 31.977 31.700 0.025 0.000 1.226 216 G N -0.431 108.393 108.800 0.040 0.000 2.862 216 G HA2 -0.000 3.960 3.960 0.000 0.000 0.686 216 G HA3 -0.000 3.960 3.960 0.000 0.000 0.686 216 G C -0.025 174.876 174.900 0.001 0.000 1.134 216 G CA -0.187 44.925 45.100 0.020 0.000 0.791 216 G HN 0.774 nan 8.290 nan 0.000 0.592 217 S N 1.424 117.116 115.700 -0.014 0.000 2.580 217 S HA 0.434 4.904 4.470 0.000 0.000 0.266 217 S C 1.748 176.341 174.600 -0.012 0.000 1.354 217 S CA 0.840 59.029 58.200 -0.017 0.000 1.008 217 S CB 0.560 63.742 63.200 -0.030 0.000 0.898 217 S HN 2.448 nan 8.310 nan 0.000 0.555 218 I N -3.352 117.212 120.570 -0.009 0.000 6.043 218 I HA -0.226 3.944 4.170 0.000 0.000 0.132 218 I C 0.043 176.157 176.117 -0.005 0.000 1.696 218 I CA 0.367 61.663 61.300 -0.006 0.000 2.423 218 I CB -2.909 35.086 38.000 -0.008 0.000 3.182 218 I HN 0.784 nan 8.210 nan 0.000 0.278 219 C N 1.915 121.213 119.300 -0.003 0.000 2.319 219 C HA 0.781 5.241 4.460 0.000 0.000 0.335 219 C C 1.840 176.829 174.990 -0.001 0.000 1.274 219 C CA 0.443 59.460 59.018 -0.000 0.000 1.806 219 C CB 0.785 28.526 27.740 0.002 0.000 2.329 219 C HN 0.676 nan 8.230 nan 0.000 0.524 220 T N 0.574 115.128 114.554 -0.000 0.000 3.040 220 T HA 0.060 4.410 4.350 0.000 0.000 0.266 220 T C 1.212 175.911 174.700 -0.003 0.000 1.005 220 T CA 0.480 62.579 62.100 -0.002 0.000 0.906 220 T CB -0.211 68.657 68.868 -0.001 0.000 1.082 220 T HN 0.692 nan 8.240 nan 0.000 0.531 221 T N 2.458 117.011 114.554 -0.002 0.000 2.759 221 T HA -0.104 4.246 4.350 0.000 0.000 0.269 221 T C 2.044 176.738 174.700 -0.009 0.000 1.042 221 T CA 1.187 63.285 62.100 -0.005 0.000 1.140 221 T CB -0.185 68.682 68.868 -0.001 0.000 0.864 221 T HN 0.434 nan 8.240 nan 0.000 0.455 222 R N 0.134 120.629 120.500 -0.008 0.000 2.075 222 R HA 0.016 4.356 4.340 0.000 0.000 0.232 222 R C 2.269 178.563 176.300 -0.010 0.000 1.126 222 R CA 1.025 57.118 56.100 -0.011 0.000 0.963 222 R CB -0.250 30.044 30.300 -0.010 0.000 0.858 222 R HN 0.338 nan 8.270 nan 0.000 0.435 223 I N -0.145 120.421 120.570 -0.007 0.000 2.400 223 I HA -0.118 4.052 4.170 0.000 0.000 0.248 223 I C 2.319 178.432 176.117 -0.007 0.000 1.109 223 I CA 0.996 62.292 61.300 -0.006 0.000 1.425 223 I CB -0.794 37.204 38.000 -0.004 0.000 1.094 223 I HN -0.071 nan 8.210 nan 0.000 0.425 224 V N 1.091 121.001 119.914 -0.007 0.000 2.346 224 V HA -0.065 4.055 4.120 0.000 0.000 0.244 224 V C 2.478 178.566 176.094 -0.011 0.000 1.037 224 V CA 1.797 64.092 62.300 -0.008 0.000 1.029 224 V CB -0.689 31.131 31.823 -0.006 0.000 0.663 224 V HN 0.440 nan 8.190 nan 0.000 0.454 225 A N -1.328 121.483 122.820 -0.014 0.000 2.140 225 A HA 0.463 4.783 4.320 0.000 0.000 0.209 225 A C 1.938 179.509 177.584 -0.022 0.000 1.181 225 A CA 1.016 53.040 52.037 -0.020 0.000 0.824 225 A CB 0.145 19.130 19.000 -0.026 0.000 0.879 225 A HN 1.184 nan 8.150 nan 0.000 0.480 226 G N -0.996 107.793 108.800 -0.019 0.000 2.143 226 G HA2 -0.177 3.783 3.960 0.000 0.000 0.248 226 G HA3 -0.177 3.783 3.960 0.000 0.000 0.248 226 G C 0.094 174.981 174.900 -0.023 0.000 0.991 226 G CA 0.363 45.452 45.100 -0.018 0.000 0.689 226 G HN 0.925 nan 8.290 nan 0.000 0.522 227 V N -0.171 119.728 119.914 -0.026 0.000 2.581 227 V HA 0.970 5.091 4.120 0.000 0.000 0.303 227 V C 0.722 176.803 176.094 -0.023 0.000 1.041 227 V CA 0.389 62.670 62.300 -0.031 0.000 0.907 227 V CB 1.545 33.338 31.823 -0.049 0.000 0.994 227 V HN 1.751 nan 8.190 nan 0.000 0.442 228 G N 2.454 111.241 108.800 -0.021 0.000 2.352 228 G HA2 0.388 4.348 3.960 0.000 0.000 0.305 228 G HA3 0.388 4.348 3.960 0.000 0.000 0.305 228 G C -2.028 172.859 174.900 -0.022 0.000 1.537 228 G CA -0.532 44.559 45.100 -0.016 0.000 0.959 228 G HN 0.657 nan 8.290 nan 0.000 0.668 229 V N 1.782 121.680 119.914 -0.026 0.000 2.577 229 V HA 0.569 4.689 4.120 0.000 0.000 0.303 229 V C -2.079 173.975 176.094 -0.066 0.000 1.042 229 V CA -1.429 60.848 62.300 -0.040 0.000 0.872 229 V CB 2.286 34.090 31.823 -0.032 0.000 0.998 229 V HN 0.685 nan 8.190 nan 0.000 0.423 230 P HA 0.001 nan 4.420 nan 0.000 0.264 230 P C 0.481 177.662 177.300 -0.198 0.000 1.179 230 P CA 0.307 63.324 63.100 -0.138 0.000 0.763 230 P CB 0.656 32.276 31.700 -0.133 0.000 0.806 231 Q N 3.367 122.982 119.800 -0.308 0.000 2.050 231 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 231 Q C 1.669 177.441 176.000 -0.379 0.000 0.980 231 Q CA 1.856 57.442 55.803 -0.362 0.000 0.840 231 Q CB -0.560 27.875 28.738 -0.504 0.000 0.898 231 Q HN 0.372 nan 8.270 nan 0.000 0.424 232 I N 0.080 120.341 120.570 -0.514 0.000 2.127 232 I HA -0.273 3.897 4.170 0.000 0.000 0.241 232 I C 2.018 178.024 176.117 -0.185 0.000 1.075 232 I CA 1.845 62.940 61.300 -0.342 0.000 1.334 232 I CB -1.524 36.244 38.000 -0.387 0.000 1.040 232 I HN 0.283 nan 8.210 nan 0.000 0.405 233 T N 1.413 115.869 114.554 -0.164 0.000 2.720 233 T HA -0.160 4.190 4.350 0.000 0.000 0.268 233 T C 2.045 176.700 174.700 -0.076 0.000 1.037 233 T CA 1.643 63.690 62.100 -0.089 0.000 1.144 233 T CB -0.367 68.455 68.868 -0.075 0.000 0.864 233 T HN 0.473 nan 8.240 nan 0.000 0.444 234 A N 1.042 123.806 122.820 -0.093 0.000 1.908 234 A HA -0.056 4.264 4.320 0.000 0.000 0.218 234 A C 2.279 179.827 177.584 -0.060 0.000 1.181 234 A CA 1.379 53.375 52.037 -0.069 0.000 0.627 234 A CB -0.767 18.191 19.000 -0.070 0.000 0.818 234 A HN 0.551 nan 8.150 nan 0.000 0.445 235 I N -0.716 119.814 120.570 -0.067 0.000 2.252 235 I HA -0.223 3.947 4.170 0.000 0.000 0.245 235 I C 2.471 178.551 176.117 -0.060 0.000 1.102 235 I CA 1.425 62.695 61.300 -0.051 0.000 1.385 235 I CB -0.486 37.497 38.000 -0.028 0.000 1.064 235 I HN 0.384 nan 8.210 nan 0.000 0.414 236 E N 1.070 121.239 120.200 -0.051 0.000 2.085 236 E HA -0.249 4.101 4.350 0.000 0.000 0.194 236 E C 2.161 178.735 176.600 -0.042 0.000 0.994 236 E CA 1.286 57.664 56.400 -0.036 0.000 0.801 236 E CB -0.008 29.693 29.700 0.002 0.000 0.743 236 E HN 0.454 nan 8.360 nan 0.000 0.453 237 K N -0.149 120.227 120.400 -0.040 0.000 2.103 237 K HA -0.043 4.277 4.320 0.000 0.000 0.204 237 K C 2.254 178.828 176.600 -0.043 0.000 1.052 237 K CA 0.927 57.192 56.287 -0.036 0.000 0.945 237 K CB -0.020 32.461 32.500 -0.031 0.000 0.722 237 K HN 0.189 nan 8.250 nan 0.000 0.443 238 C N 0.847 120.116 119.300 -0.051 0.000 2.475 238 C HA -0.032 4.428 4.460 0.000 0.000 0.279 238 C C 3.008 177.961 174.990 -0.061 0.000 1.322 238 C CA 1.098 60.084 59.018 -0.054 0.000 1.734 238 C CB -0.597 27.110 27.740 -0.054 0.000 2.005 238 C HN 0.556 nan 8.230 nan 0.000 0.495 239 S N 1.544 117.191 115.700 -0.089 0.000 2.453 239 S HA -0.109 4.361 4.470 0.000 0.000 0.231 239 S C 1.744 176.269 174.600 -0.125 0.000 1.005 239 S CA 1.396 59.512 58.200 -0.141 0.000 0.949 239 S CB -0.662 62.398 63.200 -0.233 0.000 0.774 239 S HN 0.740 nan 8.310 nan 0.000 0.510 240 S N 1.411 117.061 115.700 -0.083 0.000 2.399 240 S HA -0.027 4.443 4.470 0.000 0.000 0.231 240 S C 1.729 176.313 174.600 -0.027 0.000 1.022 240 S CA 1.009 59.174 58.200 -0.060 0.000 0.983 240 S CB -0.800 62.376 63.200 -0.041 0.000 0.803 240 S HN 0.382 nan 8.310 nan 0.000 0.480 241 V N 1.841 121.758 119.914 0.004 0.000 2.500 241 V HA 0.183 4.303 4.120 0.000 0.000 0.243 241 V C 3.061 179.257 176.094 0.170 0.000 1.039 241 V CA 1.209 63.560 62.300 0.085 0.000 1.053 241 V CB -1.110 30.762 31.823 0.083 0.000 0.695 241 V HN 0.624 nan 8.190 nan 0.000 0.463 242 A N 0.794 123.664 122.820 0.083 0.000 1.969 242 A HA -0.159 4.161 4.320 0.000 0.000 0.218 242 A C 2.467 180.102 177.584 0.085 0.000 1.169 242 A CA 1.953 54.048 52.037 0.097 0.000 0.635 242 A CB -0.557 18.446 19.000 0.005 0.000 0.810 242 A HN 0.658 nan 8.150 nan 0.000 0.445 243 S N -0.248 115.442 115.700 -0.016 0.000 2.436 243 S HA -0.071 4.399 4.470 0.000 0.000 0.228 243 S C 1.728 176.319 174.600 -0.014 0.000 1.014 243 S CA 1.140 59.311 58.200 -0.049 0.000 0.950 243 S CB -0.241 62.863 63.200 -0.161 0.000 0.784 243 S HN 0.591 nan 8.310 nan 0.000 0.504 244 K N 0.156 120.535 120.400 -0.036 0.000 2.097 244 K HA 0.109 4.429 4.320 0.000 0.000 0.205 244 K C 0.229 176.663 176.600 -0.277 0.000 1.050 244 K CA 0.876 57.062 56.287 -0.169 0.000 0.938 244 K CB -0.166 32.183 32.500 -0.251 0.000 0.718 244 K HN 0.385 nan 8.250 nan 0.000 0.442 245 F N -0.886 119.057 119.950 -0.010 0.000 2.266 245 F HA 0.236 4.763 4.527 0.000 0.000 0.306 245 F C 1.952 177.760 175.800 0.014 0.000 1.016 245 F CA -0.406 57.594 58.000 0.001 0.000 1.127 245 F CB 0.015 39.012 39.000 -0.005 0.000 1.735 245 F HN -0.118 nan 8.300 nan 0.000 0.540 246 G N -0.008 108.943 108.800 0.251 0.000 2.986 246 G HA2 0.137 4.097 3.960 0.000 0.000 0.213 246 G HA3 0.137 4.097 3.960 0.000 0.000 0.213 246 G C 0.310 175.291 174.900 0.136 0.000 1.156 246 G CA 0.035 45.228 45.100 0.154 0.000 0.763 246 G HN 0.138 nan 8.290 nan 0.000 0.547 247 I N 2.906 123.554 120.570 0.131 0.000 2.452 247 I HA 0.205 4.375 4.170 0.000 0.000 0.287 247 I C -1.905 174.260 176.117 0.080 0.000 1.079 247 I CA -3.167 58.180 61.300 0.079 0.000 1.387 247 I CB 0.591 38.608 38.000 0.027 0.000 1.404 247 I HN -0.022 nan 8.210 nan 0.000 0.522 248 P HA 0.267 nan 4.420 nan 0.000 0.274 248 P C -0.612 176.731 177.300 0.071 0.000 1.231 248 P CA -0.340 62.833 63.100 0.122 0.000 0.790 248 P CB 1.474 33.255 31.700 0.135 0.000 0.951 249 I N 2.948 123.561 120.570 0.073 0.000 2.404 249 I HA 0.290 4.460 4.170 0.000 0.000 0.293 249 I C 0.385 176.543 176.117 0.068 0.000 0.992 249 I CA -0.898 60.425 61.300 0.038 0.000 1.149 249 I CB 1.183 39.175 38.000 -0.013 0.000 1.315 249 I HN 0.223 nan 8.210 nan 0.000 0.446 250 I N 5.416 126.016 120.570 0.050 0.000 2.312 250 I HA 0.339 4.509 4.170 0.000 0.000 0.290 250 I C 0.632 176.782 176.117 0.054 0.000 1.008 250 I CA -0.135 61.198 61.300 0.055 0.000 1.226 250 I CB 1.486 39.511 38.000 0.042 0.000 1.371 250 I HN 0.603 nan 8.210 nan 0.000 0.468 251 A N 4.652 127.516 122.820 0.074 0.000 2.343 251 A HA 0.397 4.717 4.320 0.000 0.000 0.305 251 A C -0.422 177.214 177.584 0.087 0.000 1.308 251 A CA -0.280 51.813 52.037 0.093 0.000 0.949 251 A CB -0.169 18.916 19.000 0.142 0.000 1.148 251 A HN 0.624 nan 8.150 nan 0.000 0.545 252 D N 2.211 122.655 120.400 0.074 0.000 2.303 252 D HA 0.536 5.176 4.640 0.000 0.000 0.236 252 D C 0.559 176.904 176.300 0.074 0.000 1.068 252 D CA 1.329 55.364 54.000 0.059 0.000 0.830 252 D CB 1.099 41.922 40.800 0.038 0.000 1.109 252 D HN 1.218 nan 8.370 nan 0.000 0.496 253 G N 1.869 110.710 108.800 0.067 0.000 2.755 253 G HA2 0.351 4.311 3.960 0.000 0.000 0.686 253 G HA3 0.351 4.311 3.960 0.000 0.000 0.686 253 G C 0.764 175.761 174.900 0.161 0.000 1.427 253 G CA 0.036 45.179 45.100 0.072 0.000 0.873 253 G HN 1.509 nan 8.290 nan 0.000 0.580 254 G N -1.121 107.762 108.800 0.138 0.000 2.213 254 G HA2 -0.110 3.850 3.960 0.000 0.000 0.236 254 G HA3 -0.110 3.850 3.960 0.000 0.000 0.236 254 G C 0.559 175.516 174.900 0.094 0.000 0.991 254 G CA 0.534 45.793 45.100 0.264 0.000 0.629 254 G HN 1.738 nan 8.290 nan 0.000 0.517 255 I N 2.083 122.599 120.570 -0.090 0.000 2.389 255 I HA 0.431 4.601 4.170 0.000 0.000 0.295 255 I C 1.731 177.703 176.117 -0.242 0.000 1.117 255 I CA 1.043 62.172 61.300 -0.286 0.000 1.317 255 I CB -0.219 37.639 38.000 -0.235 0.000 1.431 255 I HN 0.419 nan 8.210 nan 0.000 0.521 256 R N 5.600 125.902 120.500 -0.331 0.000 2.175 256 R HA 0.163 4.503 4.340 0.000 0.000 0.202 256 R C 0.298 176.217 176.300 -0.635 0.000 1.018 256 R CA 0.714 56.504 56.100 -0.518 0.000 1.029 256 R CB -0.176 29.698 30.300 -0.710 0.000 0.959 256 R HN 0.578 nan 8.270 nan 0.000 0.480 257 Y N -1.187 119.043 120.300 -0.116 0.000 2.662 257 Y HA 0.297 4.847 4.550 -0.000 0.000 0.335 257 Y C 1.880 177.705 175.900 -0.124 0.000 1.066 257 Y CA -0.533 57.507 58.100 -0.100 0.000 1.116 257 Y CB 2.316 40.729 38.460 -0.080 0.000 1.308 257 Y HN 0.080 nan 8.280 nan 0.000 0.502 258 S N -0.984 114.775 115.700 0.098 0.000 2.423 258 S HA -0.109 4.361 4.470 0.000 0.000 0.231 258 S C 1.827 176.414 174.600 -0.022 0.000 1.014 258 S CA 1.011 59.213 58.200 0.004 0.000 0.965 258 S CB -0.853 62.346 63.200 -0.002 0.000 0.785 258 S HN 0.971 nan 8.310 nan 0.000 0.495 259 G N 1.727 110.526 108.800 -0.002 0.000 2.443 259 G HA2 -0.117 3.843 3.960 0.000 0.000 0.219 259 G HA3 -0.117 3.843 3.960 0.000 0.000 0.219 259 G C 1.011 175.869 174.900 -0.071 0.000 1.131 259 G CA 0.793 45.877 45.100 -0.027 0.000 0.775 259 G HN 0.475 nan 8.290 nan 0.000 0.547 260 D N 0.702 121.012 120.400 -0.150 0.000 2.178 260 D HA -0.056 4.584 4.640 0.000 0.000 0.202 260 D C 2.487 178.526 176.300 -0.436 0.000 0.974 260 D CA 0.333 54.063 54.000 -0.449 0.000 0.841 260 D CB -0.081 40.284 40.800 -0.726 0.000 0.953 260 D HN 0.399 nan 8.370 nan 0.000 0.478 261 I N 0.847 121.276 120.570 -0.234 0.000 2.179 261 I HA -0.162 4.008 4.170 0.000 0.000 0.242 261 I C 2.594 178.687 176.117 -0.039 0.000 1.088 261 I CA 1.422 62.646 61.300 -0.127 0.000 1.357 261 I CB -0.604 37.350 38.000 -0.077 0.000 1.051 261 I HN 0.014 nan 8.210 nan 0.000 0.409 262 G N 1.044 109.830 108.800 -0.023 0.000 2.440 262 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 262 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 262 G C 1.734 176.677 174.900 0.072 0.000 1.154 262 G CA 0.670 45.787 45.100 0.028 0.000 0.767 262 G HN 0.343 nan 8.290 nan 0.000 0.552 263 K N 0.570 121.009 120.400 0.064 0.000 2.057 263 K HA 0.088 4.408 4.320 0.000 0.000 0.206 263 K C 2.934 179.658 176.600 0.206 0.000 1.050 263 K CA 0.965 57.334 56.287 0.137 0.000 0.935 263 K CB -0.194 32.423 32.500 0.195 0.000 0.715 263 K HN 0.270 nan 8.250 nan 0.000 0.439 264 A N 1.373 124.333 122.820 0.234 0.000 1.898 264 A HA -0.098 4.223 4.320 0.000 0.000 0.216 264 A C 2.125 179.832 177.584 0.204 0.000 1.181 264 A CA 1.176 53.384 52.037 0.285 0.000 0.620 264 A CB -0.549 18.609 19.000 0.263 0.000 0.819 264 A HN 0.130 nan 8.150 nan 0.000 0.442 265 L N -0.864 120.475 121.223 0.192 0.000 2.072 265 L HA -0.112 4.228 4.340 0.000 0.000 0.205 265 L C 3.040 180.139 176.870 0.382 0.000 1.079 265 L CA 0.951 55.955 54.840 0.273 0.000 0.752 265 L CB -0.526 41.646 42.059 0.188 0.000 0.906 265 L HN 0.401 nan 8.230 nan 0.000 0.436 266 A N -0.567 122.420 122.820 0.277 0.000 2.019 266 A HA -0.123 4.197 4.320 0.000 0.000 0.219 266 A C 2.256 180.002 177.584 0.269 0.000 1.164 266 A CA 1.451 53.668 52.037 0.300 0.000 0.644 266 A CB -0.622 18.506 19.000 0.213 0.000 0.805 266 A HN 0.225 nan 8.150 nan 0.000 0.449 267 V N -1.565 118.460 119.914 0.185 0.000 3.129 267 V HA 0.241 4.361 4.120 0.000 0.000 0.259 267 V C 1.698 177.761 176.094 -0.051 0.000 1.116 267 V CA 1.499 63.861 62.300 0.102 0.000 1.127 267 V CB 0.134 32.005 31.823 0.080 0.000 0.742 267 V HN 0.951 nan 8.190 nan 0.000 0.474 268 G N -1.021 107.689 108.800 -0.150 0.000 2.834 268 G HA2 0.105 4.065 3.960 0.000 0.000 0.217 268 G HA3 0.105 4.065 3.960 0.000 0.000 0.217 268 G C 0.091 174.737 174.900 -0.424 0.000 0.974 268 G CA -0.072 44.676 45.100 -0.587 0.000 0.826 268 G HN 0.715 nan 8.290 nan 0.000 0.584 269 A N 0.346 123.177 122.820 0.018 0.000 2.304 269 A HA 0.832 5.152 4.320 0.000 0.000 0.301 269 A C 1.272 179.119 177.584 0.438 0.000 1.132 269 A CA 0.780 52.911 52.037 0.156 0.000 0.819 269 A CB 1.152 20.237 19.000 0.142 0.000 1.094 269 A HN 0.590 nan 8.150 nan 0.000 0.492 270 S N 0.150 116.078 115.700 0.380 0.000 2.421 270 S HA 0.147 4.617 4.470 0.000 0.000 0.224 270 S C 0.959 175.674 174.600 0.190 0.000 1.035 270 S CA 0.939 59.370 58.200 0.384 0.000 0.953 270 S CB 0.039 63.435 63.200 0.327 0.000 0.810 270 S HN 0.761 nan 8.310 nan 0.000 0.497 271 S N 0.040 115.826 115.700 0.143 0.000 2.595 271 S HA 0.684 5.154 4.470 0.000 0.000 0.281 271 S C -1.470 173.176 174.600 0.077 0.000 1.117 271 S CA -0.561 57.692 58.200 0.088 0.000 0.873 271 S CB 1.736 64.975 63.200 0.065 0.000 1.108 271 S HN -0.033 nan 8.310 nan 0.000 0.477 272 V N 3.731 123.675 119.914 0.050 0.000 2.444 272 V HA 0.473 4.593 4.120 0.000 0.000 0.294 272 V C -0.206 175.900 176.094 0.019 0.000 1.022 272 V CA -0.527 61.795 62.300 0.036 0.000 0.850 272 V CB 1.492 33.322 31.823 0.013 0.000 0.992 272 V HN 0.927 nan 8.190 nan 0.000 0.426 273 M N 7.480 127.094 119.600 0.023 0.000 2.108 273 M HA 0.607 5.087 4.480 0.000 0.000 0.354 273 M C -0.716 175.583 176.300 -0.001 0.000 1.229 273 M CA -0.287 55.020 55.300 0.012 0.000 1.081 273 M CB 0.440 33.051 32.600 0.019 0.000 1.606 273 M HN 0.739 nan 8.290 nan 0.000 0.467 274 I N 1.531 122.092 120.570 -0.015 0.000 2.603 274 I HA 0.859 5.029 4.170 0.000 0.000 0.300 274 I C 0.055 176.153 176.117 -0.033 0.000 1.017 274 I CA -0.630 60.651 61.300 -0.031 0.000 1.098 274 I CB 2.018 39.991 38.000 -0.045 0.000 1.279 274 I HN 0.733 nan 8.210 nan 0.000 0.437 275 G N 2.297 111.072 108.800 -0.041 0.000 2.529 275 G HA2 -0.015 3.945 3.960 0.000 0.000 0.193 275 G HA3 -0.015 3.945 3.960 0.000 0.000 0.193 275 G C 1.195 176.061 174.900 -0.057 0.000 1.230 275 G CA 0.703 45.775 45.100 -0.046 0.000 0.668 275 G HN 0.688 nan 8.290 nan 0.000 0.665 276 S N 1.535 117.201 115.700 -0.056 0.000 2.382 276 S HA -0.113 4.357 4.470 0.000 0.000 0.228 276 S C 2.435 176.997 174.600 -0.063 0.000 1.027 276 S CA 1.430 59.596 58.200 -0.058 0.000 0.991 276 S CB -0.661 62.505 63.200 -0.055 0.000 0.823 276 S HN 0.670 nan 8.310 nan 0.000 0.469 277 I N -1.626 118.902 120.570 -0.070 0.000 3.176 277 I HA 0.215 4.385 4.170 0.000 0.000 0.275 277 I C 1.536 177.614 176.117 -0.066 0.000 1.298 277 I CA 0.864 62.122 61.300 -0.070 0.000 1.445 277 I CB -0.371 37.584 38.000 -0.076 0.000 1.075 277 I HN 0.205 nan 8.210 nan 0.000 0.482 278 L N 0.583 121.767 121.223 -0.066 0.000 2.766 278 L HA 0.404 4.744 4.340 0.000 0.000 0.242 278 L C 2.573 179.398 176.870 -0.076 0.000 1.136 278 L CA 0.302 55.101 54.840 -0.069 0.000 0.933 278 L CB 0.176 42.200 42.059 -0.059 0.000 1.241 278 L HN 0.221 nan 8.230 nan 0.000 0.522 279 A N 0.396 123.173 122.820 -0.071 0.000 1.969 279 A HA -0.040 4.280 4.320 0.000 0.000 0.218 279 A C 2.022 179.573 177.584 -0.055 0.000 1.169 279 A CA 1.682 53.676 52.037 -0.071 0.000 0.635 279 A CB -0.582 18.382 19.000 -0.061 0.000 0.810 279 A HN 0.383 nan 8.150 nan 0.000 0.445 280 G N -0.388 108.377 108.800 -0.058 0.000 3.284 280 G HA2 0.324 4.284 3.960 0.000 0.000 0.236 280 G HA3 0.324 4.284 3.960 0.000 0.000 0.236 280 G C 0.683 175.493 174.900 -0.150 0.000 1.158 280 G CA 0.648 45.717 45.100 -0.052 0.000 0.774 280 G HN 0.596 nan 8.290 nan 0.000 0.545 281 T N -2.355 112.110 114.554 -0.148 0.000 2.849 281 T HA 0.295 4.645 4.350 0.000 0.000 0.284 281 T C 1.181 175.820 174.700 -0.103 0.000 1.004 281 T CA -0.117 61.861 62.100 -0.204 0.000 1.021 281 T CB 2.088 70.873 68.868 -0.138 0.000 1.013 281 T HN -0.001 nan 8.240 nan 0.000 0.527 282 E N 0.607 120.756 120.200 -0.085 0.000 2.085 282 E HA -0.170 4.180 4.350 0.000 0.000 0.194 282 E C 1.724 178.347 176.600 0.038 0.000 0.994 282 E CA 1.597 58.046 56.400 0.082 0.000 0.801 282 E CB -0.364 29.396 29.700 0.099 0.000 0.743 282 E HN 0.798 nan 8.360 nan 0.000 0.453 283 E N 0.062 120.253 120.200 -0.015 0.000 2.435 283 E HA 0.046 4.396 4.350 0.000 0.000 0.195 283 E C 0.183 176.747 176.600 -0.061 0.000 1.029 283 E CA 0.510 56.886 56.400 -0.040 0.000 0.865 283 E CB 0.085 29.757 29.700 -0.048 0.000 0.833 283 E HN 0.272 nan 8.360 nan 0.000 0.510 284 S N 0.795 116.464 115.700 -0.050 0.000 2.592 284 S HA 0.322 4.792 4.470 0.000 0.000 0.271 284 S C -2.441 172.123 174.600 -0.060 0.000 1.326 284 S CA -1.598 56.560 58.200 -0.070 0.000 1.024 284 S CB 0.954 64.107 63.200 -0.078 0.000 0.921 284 S HN -0.216 nan 8.310 nan 0.000 0.527 285 P HA 0.522 nan 4.420 nan 0.000 0.272 285 P C 0.260 177.535 177.300 -0.042 0.000 1.223 285 P CA 0.580 63.642 63.100 -0.064 0.000 0.784 285 P CB 0.218 31.842 31.700 -0.127 0.000 0.923 286 G N 0.540 109.424 108.800 0.140 0.000 2.885 286 G HA2 0.040 4.000 3.960 0.000 0.000 0.685 286 G HA3 0.040 4.000 3.960 0.000 0.000 0.685 286 G C -0.776 174.241 174.900 0.194 0.000 1.216 286 G CA -0.828 44.428 45.100 0.260 0.000 0.790 286 G HN 0.686 nan 8.290 nan 0.000 0.631 287 E N 1.175 121.504 120.200 0.215 0.000 2.392 287 E HA 0.492 4.842 4.350 0.000 0.000 0.259 287 E C -0.017 176.689 176.600 0.178 0.000 1.108 287 E CA -0.324 56.181 56.400 0.174 0.000 0.916 287 E CB 1.145 30.948 29.700 0.172 0.000 0.989 287 E HN 0.482 nan 8.360 nan 0.000 0.432 288 K N 1.071 121.539 120.400 0.113 0.000 2.172 288 K HA 0.221 4.541 4.320 0.000 0.000 0.276 288 K C -0.366 176.279 176.600 0.075 0.000 1.013 288 K CA -0.366 55.970 56.287 0.082 0.000 0.913 288 K CB 1.352 33.839 32.500 -0.022 0.000 1.055 288 K HN 0.472 nan 8.250 nan 0.000 0.461 289 E N 2.794 123.058 120.200 0.107 0.000 2.288 289 E HA 0.354 4.704 4.350 0.000 0.000 0.268 289 E C -1.638 175.026 176.600 0.106 0.000 0.885 289 E CA -0.868 55.581 56.400 0.082 0.000 0.767 289 E CB 1.540 31.289 29.700 0.082 0.000 1.220 289 E HN 0.374 nan 8.360 nan 0.000 0.427 290 L N 6.284 127.546 121.223 0.065 0.000 2.353 290 L HA 0.465 4.805 4.340 0.000 0.000 0.270 290 L C -0.822 176.099 176.870 0.085 0.000 1.003 290 L CA -0.557 54.330 54.840 0.080 0.000 0.862 290 L CB 0.807 42.877 42.059 0.019 0.000 1.221 290 L HN 0.514 nan 8.230 nan 0.000 0.430 291 I N 3.459 124.129 120.570 0.167 0.000 2.354 291 I HA 0.819 4.989 4.170 0.000 0.000 0.292 291 I C 0.969 177.162 176.117 0.126 0.000 0.989 291 I CA 0.388 61.748 61.300 0.100 0.000 1.188 291 I CB 1.311 39.317 38.000 0.010 0.000 1.342 291 I HN 0.748 nan 8.210 nan 0.000 0.457 292 G N 6.117 114.956 108.800 0.066 0.000 2.634 292 G HA2 -0.412 3.548 3.960 0.000 0.000 0.318 292 G HA3 -0.412 3.548 3.960 0.000 0.000 0.318 292 G C 0.631 175.566 174.900 0.058 0.000 1.207 292 G CA 0.882 46.017 45.100 0.058 0.000 0.987 292 G HN 0.972 nan 8.290 nan 0.000 0.547 293 D N 0.387 120.827 120.400 0.066 0.000 2.338 293 D HA 0.098 4.738 4.640 0.000 0.000 0.208 293 D C 1.470 177.790 176.300 0.034 0.000 0.997 293 D CA 1.617 55.642 54.000 0.043 0.000 0.880 293 D CB -0.562 40.259 40.800 0.035 0.000 0.980 293 D HN 0.843 nan 8.370 nan 0.000 0.509 294 T N -0.396 114.195 114.554 0.062 0.000 2.929 294 T HA 0.560 4.910 4.350 0.000 0.000 0.284 294 T C 0.185 174.844 174.700 -0.068 0.000 1.014 294 T CA -0.884 61.192 62.100 -0.040 0.000 1.051 294 T CB 2.412 71.200 68.868 -0.133 0.000 1.028 294 T HN -0.115 nan 8.240 nan 0.000 0.485 295 V N 2.173 121.971 119.914 -0.193 0.000 2.481 295 V HA 0.501 4.621 4.120 0.000 0.000 0.286 295 V C -1.011 174.920 176.094 -0.271 0.000 1.042 295 V CA -0.739 61.482 62.300 -0.131 0.000 0.928 295 V CB 0.284 32.008 31.823 -0.166 0.000 0.986 295 V HN 0.871 nan 8.190 nan 0.000 0.462 296 Y N 1.731 122.077 120.300 0.077 0.000 2.576 296 Y HA 0.538 5.088 4.550 -0.000 0.000 0.346 296 Y C 0.182 176.166 175.900 0.141 0.000 1.018 296 Y CA -1.142 57.030 58.100 0.119 0.000 1.050 296 Y CB 2.127 40.648 38.460 0.101 0.000 1.280 296 Y HN 0.405 nan 8.280 nan 0.000 0.474 297 K N 2.111 122.708 120.400 0.328 0.000 2.334 297 K HA 0.219 4.539 4.320 0.000 0.000 0.265 297 K C -1.591 175.175 176.600 0.277 0.000 1.039 297 K CA -0.595 55.849 56.287 0.262 0.000 0.920 297 K CB 1.038 33.658 32.500 0.200 0.000 1.160 297 K HN 0.557 nan 8.250 nan 0.000 0.451 298 Y N 3.125 123.518 120.300 0.155 0.000 2.299 298 Y HA 0.219 4.769 4.550 0.000 0.000 0.326 298 Y C -0.785 175.238 175.900 0.206 0.000 1.164 298 Y CA -0.014 58.169 58.100 0.138 0.000 1.234 298 Y CB 0.557 39.068 38.460 0.085 0.000 1.219 298 Y HN 0.542 nan 8.280 nan 0.000 0.497 335 V N 0.392 120.445 119.914 0.233 0.000 3.159 335 V HA 0.847 4.967 4.120 0.000 0.000 0.308 335 V C -0.467 175.811 176.094 0.305 0.000 1.190 335 V CA -0.138 62.316 62.300 0.257 0.000 1.037 335 V CB 1.926 33.816 31.823 0.111 0.000 1.060 335 V HN 0.631 nan 8.190 nan 0.000 0.437 336 K N 2.015 122.499 120.400 0.140 0.000 2.414 336 K HA 0.266 4.586 4.320 0.000 0.000 0.272 336 K C -0.534 176.031 176.600 -0.059 0.000 0.993 336 K CA 0.352 56.517 56.287 -0.203 0.000 0.964 336 K CB -0.130 32.243 32.500 -0.211 0.000 0.925 336 K HN 0.908 nan 8.250 nan 0.000 0.487 337 Y N 1.099 121.271 120.300 -0.213 0.000 2.544 337 Y HA 0.173 4.723 4.550 0.000 0.000 0.330 337 Y C 1.197 177.047 175.900 -0.083 0.000 1.136 337 Y CA 0.493 58.529 58.100 -0.106 0.000 1.417 337 Y CB 1.072 39.472 38.460 -0.099 0.000 1.229 337 Y HN 0.766 nan 8.280 nan 0.000 0.532 338 K N 4.391 124.457 120.400 -0.558 0.000 2.373 338 K HA 0.326 4.646 4.320 0.000 0.000 0.202 338 K C 0.648 176.951 176.600 -0.496 0.000 1.025 338 K CA 0.499 56.554 56.287 -0.388 0.000 1.115 338 K CB -0.067 32.288 32.500 -0.243 0.000 0.858 338 K HN 1.085 nan 8.250 nan 0.000 0.525 339 G N 1.343 109.554 108.800 -0.982 0.000 2.593 339 G HA2 -0.307 3.653 3.960 0.000 0.000 0.237 339 G HA3 -0.307 3.653 3.960 0.000 0.000 0.237 339 G C -0.773 173.879 174.900 -0.415 0.000 1.312 339 G CA -0.434 44.313 45.100 -0.588 0.000 0.896 339 G HN 0.348 nan 8.290 nan 0.000 0.574 340 E N -0.005 120.102 120.200 -0.156 0.000 2.343 340 E HA 0.490 4.840 4.350 0.000 0.000 0.269 340 E C 1.946 178.492 176.600 -0.089 0.000 1.047 340 E CA 0.138 56.486 56.400 -0.085 0.000 0.874 340 E CB 0.758 30.441 29.700 -0.028 0.000 1.033 340 E HN 0.643 nan 8.360 nan 0.000 0.409 341 M N 2.216 121.775 119.600 -0.068 0.000 2.296 341 M HA -0.082 4.398 4.480 0.000 0.000 0.265 341 M C 1.640 177.925 176.300 -0.025 0.000 1.064 341 M CA 1.591 56.858 55.300 -0.055 0.000 1.109 341 M CB -0.057 32.516 32.600 -0.045 0.000 1.396 341 M HN 0.577 nan 8.290 nan 0.000 0.430 342 E N 0.783 120.972 120.200 -0.017 0.000 2.077 342 E HA -0.117 4.233 4.350 0.000 0.000 0.193 342 E C 2.177 178.794 176.600 0.028 0.000 0.989 342 E CA 1.424 57.828 56.400 0.006 0.000 0.800 342 E CB -0.368 29.325 29.700 -0.011 0.000 0.746 342 E HN 0.701 nan 8.360 nan 0.000 0.452 343 G N 0.020 108.815 108.800 -0.009 0.000 2.443 343 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 343 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 343 G C 1.532 176.466 174.900 0.057 0.000 1.131 343 G CA 0.790 45.893 45.100 0.005 0.000 0.775 343 G HN 0.204 nan 8.290 nan 0.000 0.547 344 V N 0.370 120.296 119.914 0.019 0.000 2.346 344 V HA -0.091 4.029 4.120 0.000 0.000 0.244 344 V C 2.921 179.035 176.094 0.033 0.000 1.037 344 V CA 1.141 63.447 62.300 0.011 0.000 1.029 344 V CB -0.233 31.570 31.823 -0.033 0.000 0.663 344 V HN 0.214 nan 8.190 nan 0.000 0.454 345 V N -0.619 119.316 119.914 0.036 0.000 2.427 345 V HA -0.283 3.837 4.120 0.000 0.000 0.248 345 V C 2.248 178.378 176.094 0.059 0.000 1.051 345 V CA 2.234 64.554 62.300 0.033 0.000 1.048 345 V CB -0.865 30.973 31.823 0.026 0.000 0.666 345 V HN 0.652 nan 8.190 nan 0.000 0.456 346 Y N 0.813 121.099 120.300 -0.023 0.000 2.128 346 Y HA -0.292 4.258 4.550 0.000 0.000 0.284 346 Y C 2.792 178.682 175.900 -0.015 0.000 1.154 346 Y CA 2.330 60.419 58.100 -0.018 0.000 1.149 346 Y CB -0.192 38.258 38.460 -0.018 0.000 0.976 346 Y HN 0.174 nan 8.280 nan 0.000 0.505 347 Q N 0.404 120.247 119.800 0.071 0.000 2.119 347 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 347 Q C 2.249 178.211 176.000 -0.063 0.000 0.972 347 Q CA 1.818 57.615 55.803 -0.010 0.000 0.847 347 Q CB -0.309 28.464 28.738 0.058 0.000 0.903 347 Q HN 0.656 nan 8.270 nan 0.000 0.433 348 L N -0.397 120.802 121.223 -0.040 0.000 2.027 348 L HA -0.171 4.169 4.340 0.000 0.000 0.206 348 L C 2.555 179.383 176.870 -0.071 0.000 1.074 348 L CA 0.862 55.675 54.840 -0.045 0.000 0.745 348 L CB -0.584 41.456 42.059 -0.032 0.000 0.898 348 L HN 0.011 nan 8.230 nan 0.000 0.433 349 V N 0.289 120.146 119.914 -0.095 0.000 2.343 349 V HA -0.204 3.916 4.120 0.000 0.000 0.247 349 V C 2.617 178.616 176.094 -0.157 0.000 1.051 349 V CA 2.034 64.267 62.300 -0.113 0.000 1.036 349 V CB -1.163 30.595 31.823 -0.110 0.000 0.654 349 V HN 0.576 nan 8.190 nan 0.000 0.451 350 G N -0.130 108.518 108.800 -0.253 0.000 2.422 350 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 350 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 350 G C 1.596 176.418 174.900 -0.130 0.000 1.146 350 G CA 0.922 45.867 45.100 -0.259 0.000 0.769 350 G HN 0.591 nan 8.290 nan 0.000 0.547 351 G N 0.360 109.103 108.800 -0.095 0.000 2.421 351 G HA2 -0.076 3.884 3.960 0.000 0.000 0.217 351 G HA3 -0.076 3.884 3.960 0.000 0.000 0.217 351 G C 1.706 176.589 174.900 -0.029 0.000 1.143 351 G CA 0.527 45.600 45.100 -0.046 0.000 0.784 351 G HN 0.401 nan 8.290 nan 0.000 0.541 352 L N -0.245 120.953 121.223 -0.042 0.000 2.027 352 L HA 0.026 4.366 4.340 0.000 0.000 0.206 352 L C 3.196 180.055 176.870 -0.019 0.000 1.074 352 L CA 0.922 55.746 54.840 -0.027 0.000 0.745 352 L CB -0.188 41.849 42.059 -0.036 0.000 0.898 352 L HN 0.164 nan 8.230 nan 0.000 0.433 353 R N -1.075 119.399 120.500 -0.042 0.000 2.105 353 R HA -0.191 4.149 4.340 0.000 0.000 0.239 353 R C 2.490 178.781 176.300 -0.016 0.000 1.135 353 R CA 1.579 57.654 56.100 -0.042 0.000 0.967 353 R CB -0.465 29.792 30.300 -0.071 0.000 0.861 353 R HN 0.289 nan 8.270 nan 0.000 0.442 354 S N 0.142 115.844 115.700 0.003 0.000 2.382 354 S HA -0.195 4.275 4.470 0.000 0.000 0.228 354 S C 2.194 176.909 174.600 0.192 0.000 1.027 354 S CA 1.410 59.651 58.200 0.067 0.000 0.991 354 S CB -0.365 62.886 63.200 0.084 0.000 0.823 354 S HN 0.591 nan 8.310 nan 0.000 0.469 355 C N 1.563 120.944 119.300 0.134 0.000 2.453 355 C HA 0.054 4.514 4.460 0.000 0.000 0.277 355 C C 2.604 177.678 174.990 0.140 0.000 1.262 355 C CA 1.187 60.292 59.018 0.144 0.000 1.718 355 C CB -1.406 26.369 27.740 0.057 0.000 2.031 355 C HN 0.679 nan 8.230 nan 0.000 0.480 356 M N 0.963 120.605 119.600 0.070 0.000 2.374 356 M HA 0.046 4.526 4.480 0.000 0.000 0.264 356 M C 2.268 178.582 176.300 0.024 0.000 1.067 356 M CA 1.558 56.882 55.300 0.041 0.000 1.103 356 M CB -0.754 31.848 32.600 0.003 0.000 1.402 356 M HN 0.672 nan 8.290 nan 0.000 0.444 357 G N -0.382 108.423 108.800 0.008 0.000 2.404 357 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 357 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 357 G C 1.199 176.052 174.900 -0.079 0.000 1.174 357 G CA 0.618 45.676 45.100 -0.070 0.000 0.780 357 G HN 0.367 nan 8.290 nan 0.000 0.537 358 Y N -0.192 120.088 120.300 -0.034 0.000 2.256 358 Y HA 0.008 4.558 4.550 0.000 0.000 0.288 358 Y C 2.302 178.194 175.900 -0.013 0.000 1.155 358 Y CA 0.677 58.763 58.100 -0.024 0.000 1.203 358 Y CB 0.071 38.526 38.460 -0.010 0.000 0.980 358 Y HN 0.096 nan 8.280 nan 0.000 0.530 359 L N -1.170 120.139 121.223 0.143 0.000 2.607 359 L HA 0.273 4.613 4.340 0.000 0.000 0.228 359 L C 1.468 178.369 176.870 0.052 0.000 1.123 359 L CA 0.665 55.564 54.840 0.098 0.000 0.890 359 L CB -0.186 41.932 42.059 0.100 0.000 1.103 359 L HN 0.209 nan 8.230 nan 0.000 0.468 360 G N -0.101 108.703 108.800 0.005 0.000 2.305 360 G HA2 -0.282 3.678 3.960 0.000 0.000 0.287 360 G HA3 -0.282 3.678 3.960 0.000 0.000 0.287 360 G C 0.160 175.056 174.900 -0.006 0.000 1.036 360 G CA 0.517 45.598 45.100 -0.032 0.000 0.887 360 G HN 0.309 nan 8.290 nan 0.000 0.505 361 S N -0.538 115.160 115.700 -0.004 0.000 2.456 361 S HA 0.688 5.158 4.470 0.000 0.000 0.316 361 S C 1.096 175.677 174.600 -0.031 0.000 1.089 361 S CA 0.167 58.362 58.200 -0.009 0.000 1.101 361 S CB 1.846 65.048 63.200 0.002 0.000 0.995 361 S HN 1.167 nan 8.310 nan 0.000 0.468 362 A N 2.684 125.481 122.820 -0.038 0.000 2.132 362 A HA 0.346 4.666 4.320 0.000 0.000 0.213 362 A C 1.002 178.548 177.584 -0.064 0.000 1.154 362 A CA 0.421 52.429 52.037 -0.047 0.000 0.753 362 A CB -0.057 18.920 19.000 -0.039 0.000 0.826 362 A HN 0.815 nan 8.150 nan 0.000 0.469 363 S N -2.142 113.508 115.700 -0.084 0.000 2.651 363 S HA 0.572 5.042 4.470 0.000 0.000 0.279 363 S C 0.564 175.048 174.600 -0.194 0.000 1.148 363 S CA -0.573 57.550 58.200 -0.127 0.000 0.837 363 S CB 0.513 63.635 63.200 -0.131 0.000 1.138 363 S HN -0.055 nan 8.310 nan 0.000 0.478 364 I N 1.176 121.576 120.570 -0.282 0.000 2.226 364 I HA -0.110 4.060 4.170 0.000 0.000 0.245 364 I C 2.423 178.033 176.117 -0.845 0.000 1.100 364 I CA 1.636 62.656 61.300 -0.467 0.000 1.374 364 I CB -1.642 36.077 38.000 -0.468 0.000 1.057 364 I HN 0.805 nan 8.210 nan 0.000 0.413 365 E N 0.495 120.229 120.200 -0.776 0.000 2.150 365 E HA -0.240 4.110 4.350 0.000 0.000 0.193 365 E C 2.071 178.536 176.600 -0.225 0.000 0.985 365 E CA 0.896 56.906 56.400 -0.650 0.000 0.814 365 E CB -0.038 29.439 29.700 -0.373 0.000 0.752 365 E HN 0.506 nan 8.360 nan 0.000 0.466 366 E N 0.589 120.684 120.200 -0.174 0.000 2.106 366 E HA -0.192 4.158 4.350 0.000 0.000 0.192 366 E C 2.059 178.651 176.600 -0.013 0.000 0.984 366 E CA 0.472 56.836 56.400 -0.060 0.000 0.806 366 E CB 0.086 29.753 29.700 -0.056 0.000 0.750 366 E HN 0.089 nan 8.360 nan 0.000 0.458 367 L N 0.105 121.294 121.223 -0.057 0.000 2.093 367 L HA -0.129 4.211 4.340 0.000 0.000 0.208 367 L C 1.712 178.698 176.870 0.193 0.000 1.085 367 L CA 1.366 56.229 54.840 0.039 0.000 0.755 367 L CB -0.430 41.635 42.059 0.009 0.000 0.904 367 L HN 0.303 nan 8.230 nan 0.000 0.435 368 W N 0.101 121.424 121.300 0.039 0.000 2.342 368 W HA -0.148 4.512 4.660 0.000 0.000 0.297 368 W C 2.405 178.945 176.519 0.035 0.000 1.213 368 W CA 0.739 58.108 57.345 0.040 0.000 1.251 368 W CB -0.799 28.682 29.460 0.035 0.000 1.136 368 W HN 0.138 nan 8.180 nan 0.000 0.526 369 K N 0.425 120.977 120.400 0.253 0.000 2.116 369 K HA -0.067 4.253 4.320 0.000 0.000 0.203 369 K C 1.563 178.229 176.600 0.109 0.000 1.052 369 K CA 1.263 57.642 56.287 0.154 0.000 0.952 369 K CB -0.281 32.287 32.500 0.114 0.000 0.729 369 K HN 0.329 nan 8.250 nan 0.000 0.446 370 K N 0.527 120.991 120.400 0.107 0.000 2.438 370 K HA 0.117 4.437 4.320 0.000 0.000 0.205 370 K C 0.061 176.714 176.600 0.088 0.000 1.033 370 K CA -0.221 56.116 56.287 0.083 0.000 1.089 370 K CB 0.497 33.041 32.500 0.074 0.000 0.857 370 K HN -0.110 nan 8.250 nan 0.000 0.522 371 S N 1.096 116.863 115.700 0.111 0.000 2.554 371 S HA 0.483 4.953 4.470 0.000 0.000 0.278 371 S C -0.092 174.560 174.600 0.087 0.000 1.242 371 S CA -0.437 57.834 58.200 0.118 0.000 1.051 371 S CB 1.315 64.615 63.200 0.166 0.000 0.986 371 S HN 0.368 nan 8.310 nan 0.000 0.502 372 S N 1.309 117.056 115.700 0.078 0.000 2.556 372 S HA 0.764 5.234 4.470 0.000 0.000 0.271 372 S C -1.121 173.522 174.600 0.072 0.000 1.135 372 S CA -1.020 57.177 58.200 -0.004 0.000 0.858 372 S CB 0.813 63.989 63.200 -0.040 0.000 1.114 372 S HN 1.239 nan 8.310 nan 0.000 0.468 373 Y N -0.701 119.618 120.300 0.032 0.000 2.581 373 Y HA 0.853 5.403 4.550 0.000 0.000 0.345 373 Y C -0.951 174.960 175.900 0.019 0.000 1.036 373 Y CA -1.641 56.475 58.100 0.027 0.000 1.042 373 Y CB 1.178 39.658 38.460 0.033 0.000 1.289 373 Y HN 0.699 nan 8.280 nan 0.000 0.471 374 V N -0.814 119.265 119.914 0.274 0.000 2.513 374 V HA 0.513 4.633 4.120 0.000 0.000 0.299 374 V C -0.463 175.760 176.094 0.216 0.000 1.035 374 V CA -1.133 61.278 62.300 0.184 0.000 0.889 374 V CB 1.454 33.331 31.823 0.090 0.000 0.988 374 V HN 0.899 nan 8.190 nan 0.000 0.440 375 E N 3.327 123.634 120.200 0.178 0.000 2.338 375 E HA 0.565 4.915 4.350 0.000 0.000 0.272 375 E C -0.939 175.701 176.600 0.067 0.000 1.029 375 E CA -0.110 56.360 56.400 0.117 0.000 0.872 375 E CB 1.647 31.408 29.700 0.102 0.000 1.015 375 E HN 0.625 nan 8.360 nan 0.000 0.417 376 I N 1.619 122.215 120.570 0.044 0.000 2.647 376 I HA 0.139 4.309 4.170 0.000 0.000 0.295 376 I C 0.119 176.250 176.117 0.022 0.000 1.078 376 I CA -0.739 60.579 61.300 0.031 0.000 1.048 376 I CB 2.346 40.362 38.000 0.028 0.000 1.239 376 I HN 0.512 nan 8.210 nan 0.000 0.421 377 T N 1.501 116.067 114.554 0.018 0.000 2.897 377 T HA 0.638 4.988 4.350 0.000 0.000 0.294 377 T C -0.029 174.680 174.700 0.014 0.000 1.004 377 T CA -0.379 61.730 62.100 0.015 0.000 1.106 377 T CB 1.260 70.136 68.868 0.013 0.000 0.949 377 T HN 0.732 nan 8.240 nan 0.000 0.520 378 T N 0.000 114.563 114.554 0.014 0.000 3.816 378 T HA 0.000 4.350 4.350 0.000 0.000 0.228 378 T CA 0.000 62.110 62.100 0.016 0.000 1.349 378 T CB 0.000 68.881 68.868 0.022 0.000 0.612 378 T HN 0.000 nan 8.240 nan 0.000 0.658