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_A 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 GRVKYKGEME GVVYQLVGGL DATA SEQUENCE RSCMGYLGSA SIEELWKKSS YVEITTS 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 0.000 174.701 174.700 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 0.000 0.000 0.612 4 K N 1.512 121.912 120.400 0.000 0.000 2.365 4 K HA 0.058 4.377 4.320 -0.003 0.000 0.199 4 K C 0.792 177.391 176.600 -0.001 0.000 1.045 4 K CA 0.110 56.396 56.287 -0.000 0.000 0.962 4 K CB 0.027 32.526 32.500 -0.002 0.000 0.759 4 K HN 0.353 nan 8.250 nan 0.000 0.469 5 N N 2.098 120.798 118.700 -0.001 0.000 2.399 5 N HA -0.016 4.722 4.740 -0.003 0.000 0.259 5 N C 0.670 176.180 175.510 -0.000 0.000 1.160 5 N CA -0.019 53.030 53.050 -0.001 0.000 0.946 5 N CB 0.498 38.984 38.487 -0.001 0.000 1.156 5 N HN 0.172 nan 8.380 nan 0.000 0.489 6 I N 0.635 121.205 120.570 -0.001 0.000 3.578 6 I HA 0.385 4.554 4.170 -0.003 0.000 0.295 6 I C 0.929 177.046 176.117 0.000 0.000 1.280 6 I CA -0.004 61.296 61.300 0.000 0.000 1.347 6 I CB -0.121 37.880 38.000 0.001 0.000 1.051 6 I HN 0.448 nan 8.210 nan 0.000 0.460 7 G N 1.333 110.133 108.800 -0.000 0.000 2.346 7 G HA2 0.022 3.981 3.960 -0.003 0.000 0.294 7 G HA3 0.022 3.981 3.960 -0.003 0.000 0.294 7 G C -1.627 173.273 174.900 -0.000 0.000 1.294 7 G CA -0.899 44.202 45.100 0.001 0.000 0.962 7 G HN 0.180 nan 8.290 nan 0.000 0.508 8 K N 0.625 121.027 120.400 0.003 0.000 2.284 8 K HA 0.584 4.902 4.320 -0.003 0.000 0.287 8 K C 0.766 177.363 176.600 -0.003 0.000 1.081 8 K CA 0.538 56.826 56.287 0.002 0.000 0.910 8 K CB 0.568 33.074 32.500 0.009 0.000 1.088 8 K HN 1.042 nan 8.250 nan 0.000 0.478 9 G N 3.773 112.564 108.800 -0.016 0.000 2.403 9 G HA2 0.400 4.359 3.960 -0.003 0.000 0.259 9 G HA3 0.400 4.359 3.960 -0.003 0.000 0.259 9 G C -1.171 173.702 174.900 -0.045 0.000 1.244 9 G CA -0.436 44.644 45.100 -0.033 0.000 0.849 9 G HN 0.426 nan 8.290 nan 0.000 0.532 10 L N 1.313 122.494 121.223 -0.071 0.000 2.322 10 L HA 0.580 4.918 4.340 -0.003 0.000 0.281 10 L C 0.724 177.489 176.870 -0.175 0.000 1.014 10 L CA -0.392 54.388 54.840 -0.099 0.000 0.815 10 L CB 1.980 43.980 42.059 -0.099 0.000 1.247 10 L HN 0.596 nan 8.230 nan 0.000 0.421 11 T N 1.239 115.696 114.554 -0.163 0.000 2.922 11 T HA 0.409 4.757 4.350 -0.003 0.000 0.281 11 T C 1.411 175.992 174.700 -0.200 0.000 1.005 11 T CA -0.193 61.762 62.100 -0.241 0.000 0.982 11 T CB 0.420 69.208 68.868 -0.134 0.000 1.158 11 T HN 0.332 nan 8.240 nan 0.000 0.566 12 F N 0.365 120.288 119.950 -0.044 0.000 2.091 12 F HA -0.065 4.463 4.527 0.002 0.000 0.299 12 F C 2.576 178.362 175.800 -0.022 0.000 1.103 12 F CA 1.432 59.409 58.000 -0.037 0.000 1.228 12 F CB -0.023 38.974 39.000 -0.006 0.000 0.984 12 F HN 0.621 nan 8.300 nan 0.000 0.477 13 E N -0.281 120.030 120.200 0.186 0.000 2.427 13 E HA -0.138 4.210 4.350 -0.003 0.000 0.196 13 E C 1.078 177.713 176.600 0.059 0.000 1.028 13 E CA 0.520 56.992 56.400 0.121 0.000 0.864 13 E CB -0.129 29.642 29.700 0.119 0.000 0.813 13 E HN 0.417 nan 8.360 nan 0.000 0.514 14 D N 0.520 120.936 120.400 0.025 0.000 2.323 14 D HA 0.041 4.680 4.640 -0.003 0.000 0.209 14 D C 0.932 177.234 176.300 0.003 0.000 0.973 14 D CA 0.504 54.506 54.000 0.004 0.000 0.874 14 D CB 0.317 41.104 40.800 -0.021 0.000 0.930 14 D HN 0.292 nan 8.370 nan 0.000 0.521 15 I N -2.743 117.819 120.570 -0.015 0.000 3.002 15 I HA 0.516 4.684 4.170 -0.003 0.000 0.310 15 I C -1.201 174.931 176.117 0.025 0.000 1.087 15 I CA -1.067 60.225 61.300 -0.013 0.000 1.017 15 I CB 2.422 40.288 38.000 -0.223 0.000 1.226 15 I HN -0.367 nan 8.210 nan 0.000 0.443 16 L N 3.849 125.113 121.223 0.069 0.000 2.422 16 L HA 0.530 4.868 4.340 -0.003 0.000 0.264 16 L C -0.945 175.986 176.870 0.101 0.000 0.984 16 L CA -0.754 54.119 54.840 0.054 0.000 0.819 16 L CB 2.371 44.442 42.059 0.021 0.000 1.330 16 L HN 0.568 nan 8.230 nan 0.000 0.410 17 L N 2.896 124.162 121.223 0.072 0.000 2.349 17 L HA 0.349 4.688 4.340 -0.003 0.000 0.275 17 L C -0.281 176.620 176.870 0.050 0.000 1.115 17 L CA -0.629 54.271 54.840 0.100 0.000 0.820 17 L CB 1.285 43.396 42.059 0.088 0.000 1.135 17 L HN 0.241 nan 8.230 nan 0.000 0.445 18 V N 3.968 123.924 119.914 0.071 0.000 2.432 18 V HA 0.230 4.348 4.120 -0.003 0.000 0.275 18 V C -1.996 174.131 176.094 0.055 0.000 1.043 18 V CA -1.751 60.576 62.300 0.044 0.000 0.925 18 V CB 0.888 32.736 31.823 0.040 0.000 0.985 18 V HN 0.620 nan 8.190 nan 0.000 0.466 19 P HA 0.124 nan 4.420 nan 0.000 0.264 19 P C -0.565 176.795 177.300 0.101 0.000 1.193 19 P CA 0.194 63.357 63.100 0.105 0.000 0.763 19 P CB 0.389 32.167 31.700 0.130 0.000 0.810 20 N N 1.399 120.163 118.700 0.107 0.000 2.483 20 N HA 0.178 4.917 4.740 -0.003 0.000 0.285 20 N C -0.581 175.004 175.510 0.125 0.000 1.210 20 N CA -0.658 52.459 53.050 0.111 0.000 0.931 20 N CB 0.302 38.848 38.487 0.100 0.000 1.220 20 N HN 0.398 nan 8.380 nan 0.000 0.542 21 Y N 0.433 120.752 120.300 0.032 0.000 2.810 21 Y HA 0.000 4.548 4.550 -0.003 0.000 0.332 21 Y C 0.325 176.234 175.900 0.016 0.000 1.243 21 Y CA 0.770 58.883 58.100 0.021 0.000 1.537 21 Y CB 0.382 38.851 38.460 0.014 0.000 1.265 21 Y HN 0.321 nan 8.280 nan 0.000 0.572 22 S N 4.493 119.793 115.700 -0.665 0.000 2.526 22 S HA 0.366 4.834 4.470 -0.003 0.000 0.293 22 S C -0.217 174.002 174.600 -0.635 0.000 1.092 22 S CA -0.673 57.232 58.200 -0.492 0.000 0.980 22 S CB 1.335 64.382 63.200 -0.255 0.000 1.048 22 S HN 0.888 nan 8.310 nan 0.000 0.483 23 E N 1.583 121.556 120.200 -0.380 0.000 2.601 23 E HA 0.171 4.519 4.350 -0.003 0.000 0.219 23 E C -0.450 176.060 176.600 -0.149 0.000 0.964 23 E CA 0.025 56.276 56.400 -0.248 0.000 1.050 23 E CB 1.253 30.866 29.700 -0.145 0.000 1.068 23 E HN 0.560 nan 8.360 nan 0.000 0.496 24 V N 0.037 119.863 119.914 -0.146 0.000 2.417 24 V HA 0.390 4.508 4.120 -0.003 0.000 0.291 24 V C -0.079 175.946 176.094 -0.116 0.000 1.024 24 V CA -1.214 61.021 62.300 -0.108 0.000 0.861 24 V CB 1.380 33.149 31.823 -0.089 0.000 0.985 24 V HN -0.078 nan 8.190 nan 0.000 0.436 25 L N 5.761 126.925 121.223 -0.099 0.000 2.439 25 L HA 0.324 4.663 4.340 -0.003 0.000 0.269 25 L C -1.076 175.736 176.870 -0.097 0.000 1.179 25 L CA -1.715 53.065 54.840 -0.100 0.000 0.828 25 L CB 0.462 42.473 42.059 -0.079 0.000 1.106 25 L HN 0.422 nan 8.230 nan 0.000 0.467 26 P HA -0.189 nan 4.420 nan 0.000 0.217 26 P C 1.372 178.623 177.300 -0.083 0.000 1.151 26 P CA 1.538 64.579 63.100 -0.098 0.000 0.849 26 P CB 0.072 31.709 31.700 -0.106 0.000 0.787 27 R N 0.064 120.520 120.500 -0.074 0.000 2.236 27 R HA -0.015 4.323 4.340 -0.003 0.000 0.208 27 R C 1.898 178.165 176.300 -0.055 0.000 1.036 27 R CA 1.099 57.163 56.100 -0.061 0.000 1.001 27 R CB -0.890 29.381 30.300 -0.048 0.000 0.896 27 R HN 0.211 nan 8.270 nan 0.000 0.464 28 E N 1.497 121.662 120.200 -0.059 0.000 2.385 28 E HA 0.036 4.385 4.350 -0.003 0.000 0.194 28 E C -0.264 176.303 176.600 -0.056 0.000 1.013 28 E CA -0.058 56.310 56.400 -0.053 0.000 0.866 28 E CB 0.503 30.170 29.700 -0.055 0.000 0.832 28 E HN 0.110 nan 8.360 nan 0.000 0.500 29 V N 1.532 121.408 119.914 -0.063 0.000 2.655 29 V HA -0.034 4.084 4.120 -0.003 0.000 0.300 29 V C 0.353 176.409 176.094 -0.062 0.000 1.044 29 V CA 0.143 62.403 62.300 -0.065 0.000 1.095 29 V CB 1.352 33.134 31.823 -0.069 0.000 0.952 29 V HN 0.049 nan 8.190 nan 0.000 0.485 30 S N 4.620 120.281 115.700 -0.065 0.000 2.422 30 S HA 0.457 4.925 4.470 -0.003 0.000 0.298 30 S C 0.462 175.018 174.600 -0.073 0.000 1.118 30 S CA -0.732 57.430 58.200 -0.063 0.000 1.083 30 S CB 0.278 63.442 63.200 -0.060 0.000 0.971 30 S HN 0.597 nan 8.310 nan 0.000 0.478 31 L N 3.768 124.952 121.223 -0.065 0.000 2.611 31 L HA 0.292 4.630 4.340 -0.003 0.000 0.229 31 L C 0.776 177.611 176.870 -0.058 0.000 1.137 31 L CA 0.044 54.845 54.840 -0.065 0.000 0.901 31 L CB -0.203 41.822 42.059 -0.057 0.000 1.098 31 L HN 0.620 nan 8.230 nan 0.000 0.456 32 E N 0.921 121.087 120.200 -0.056 0.000 2.384 32 E HA 0.154 4.502 4.350 -0.003 0.000 0.266 32 E C 0.037 176.604 176.600 -0.055 0.000 1.012 32 E CA 0.366 56.739 56.400 -0.045 0.000 0.901 32 E CB 1.138 30.814 29.700 -0.039 0.000 0.967 32 E HN -0.042 nan 8.360 nan 0.000 0.435 33 T N 1.936 116.470 114.554 -0.032 0.000 2.816 33 T HA 0.298 4.646 4.350 -0.003 0.000 0.299 33 T C -1.375 173.332 174.700 0.012 0.000 1.230 33 T CA -0.875 61.212 62.100 -0.022 0.000 1.007 33 T CB 1.137 69.998 68.868 -0.011 0.000 1.289 33 T HN 0.245 nan 8.240 nan 0.000 0.508 34 K N 2.279 122.704 120.400 0.041 0.000 2.234 34 K HA 0.397 4.715 4.320 -0.003 0.000 0.277 34 K C 0.592 177.232 176.600 0.066 0.000 1.038 34 K CA -0.538 55.783 56.287 0.057 0.000 0.888 34 K CB 1.519 34.066 32.500 0.078 0.000 1.091 34 K HN 0.328 nan 8.250 nan 0.000 0.467 35 L N 2.780 124.033 121.223 0.049 0.000 2.049 35 L HA -0.016 4.322 4.340 -0.003 0.000 0.203 35 L C 0.861 177.760 176.870 0.048 0.000 1.074 35 L CA 1.804 56.672 54.840 0.047 0.000 0.749 35 L CB -0.064 42.015 42.059 0.033 0.000 0.907 35 L HN 0.836 nan 8.230 nan 0.000 0.439 36 T N -3.794 110.784 114.554 0.041 0.000 2.762 36 T HA 0.247 4.595 4.350 -0.003 0.000 0.272 36 T C 0.682 175.408 174.700 0.044 0.000 0.982 36 T CA -0.186 61.937 62.100 0.038 0.000 1.013 36 T CB 0.917 69.800 68.868 0.025 0.000 1.309 36 T HN 0.292 nan 8.240 nan 0.000 0.572 37 K N 0.137 120.561 120.400 0.039 0.000 2.504 37 K HA 0.098 4.417 4.320 -0.003 0.000 0.195 37 K C 0.573 177.194 176.600 0.035 0.000 1.036 37 K CA 0.659 56.972 56.287 0.043 0.000 0.984 37 K CB -0.156 32.368 32.500 0.041 0.000 0.788 37 K HN 0.381 nan 8.250 nan 0.000 0.488 38 N N 0.380 119.097 118.700 0.028 0.000 2.113 38 N HA 0.090 4.828 4.740 -0.003 0.000 0.223 38 N C -0.896 174.626 175.510 0.020 0.000 1.310 38 N CA -0.045 53.019 53.050 0.023 0.000 0.896 38 N CB 1.522 40.019 38.487 0.018 0.000 1.097 38 N HN -0.085 nan 8.380 nan 0.000 0.507 39 V N 1.761 121.688 119.914 0.022 0.000 2.513 39 V HA 0.561 4.679 4.120 -0.003 0.000 0.299 39 V C 0.047 176.155 176.094 0.024 0.000 1.035 39 V CA -0.689 61.623 62.300 0.020 0.000 0.889 39 V CB 1.721 33.556 31.823 0.019 0.000 0.988 39 V HN 0.227 nan 8.190 nan 0.000 0.440 40 S N 5.278 120.989 115.700 0.019 0.000 2.568 40 S HA 0.892 5.361 4.470 -0.003 0.000 0.293 40 S C -1.118 173.489 174.600 0.013 0.000 1.089 40 S CA -0.786 57.425 58.200 0.018 0.000 0.945 40 S CB 1.830 65.039 63.200 0.014 0.000 1.077 40 S HN 0.470 nan 8.310 nan 0.000 0.485 41 L N 1.668 122.897 121.223 0.010 0.000 2.301 41 L HA 0.585 4.923 4.340 -0.003 0.000 0.264 41 L C 1.122 177.991 176.870 -0.002 0.000 1.016 41 L CA -0.968 53.876 54.840 0.006 0.000 0.821 41 L CB 1.685 43.750 42.059 0.010 0.000 1.346 41 L HN 0.755 nan 8.230 nan 0.000 0.429 42 K N 0.941 121.339 120.400 -0.004 0.000 2.116 42 K HA 0.145 4.464 4.320 -0.003 0.000 0.203 42 K C 0.222 176.812 176.600 -0.017 0.000 1.052 42 K CA 0.978 57.258 56.287 -0.011 0.000 0.952 42 K CB 0.221 32.716 32.500 -0.008 0.000 0.729 42 K HN 0.512 nan 8.250 nan 0.000 0.446 43 I N -2.627 117.936 120.570 -0.012 0.000 2.785 43 I HA 0.332 4.500 4.170 -0.003 0.000 0.302 43 I C -2.651 173.461 176.117 -0.008 0.000 1.069 43 I CA -2.896 58.393 61.300 -0.017 0.000 1.045 43 I CB 2.283 40.272 38.000 -0.019 0.000 1.236 43 I HN -0.257 nan 8.210 nan 0.000 0.429 44 P HA 0.303 nan 4.420 nan 0.000 0.249 44 P C -0.668 176.639 177.300 0.011 0.000 1.544 44 P CA 0.187 63.291 63.100 0.008 0.000 0.932 44 P CB -0.135 31.572 31.700 0.011 0.000 1.524 45 L N 0.394 121.620 121.223 0.004 0.000 2.307 45 L HA 0.527 4.866 4.340 -0.003 0.000 0.284 45 L C 0.202 177.077 176.870 0.008 0.000 1.023 45 L CA -0.853 53.988 54.840 0.002 0.000 0.810 45 L CB 1.604 43.659 42.059 -0.007 0.000 1.231 45 L HN -0.166 nan 8.230 nan 0.000 0.423 46 I N 1.614 122.189 120.570 0.009 0.000 2.498 46 I HA 0.278 4.446 4.170 -0.003 0.000 0.290 46 I C 0.088 176.210 176.117 0.008 0.000 1.032 46 I CA -0.471 60.836 61.300 0.013 0.000 1.073 46 I CB 2.301 40.313 38.000 0.020 0.000 1.251 46 I HN 0.586 nan 8.210 nan 0.000 0.426 47 S N 3.496 119.202 115.700 0.009 0.000 2.513 47 S HA 0.415 4.884 4.470 -0.003 0.000 0.276 47 S C 0.095 174.703 174.600 0.012 0.000 1.254 47 S CA -0.702 57.502 58.200 0.006 0.000 1.053 47 S CB 1.153 64.357 63.200 0.006 0.000 0.958 47 S HN 0.543 nan 8.310 nan 0.000 0.491 48 S N 1.912 117.615 115.700 0.005 0.000 2.566 48 S HA 0.335 4.803 4.470 -0.003 0.000 0.280 48 S C 0.831 175.444 174.600 0.021 0.000 1.343 48 S CA -0.070 58.134 58.200 0.008 0.000 1.036 48 S CB 0.264 63.460 63.200 -0.008 0.000 0.866 48 S HN 1.097 nan 8.310 nan 0.000 0.526 49 A N 3.796 126.635 122.820 0.032 0.000 3.077 49 A HA 0.425 4.743 4.320 -0.003 0.000 0.255 49 A C 0.023 177.642 177.584 0.059 0.000 1.728 49 A CA -0.139 51.939 52.037 0.068 0.000 1.383 49 A CB -0.808 18.230 19.000 0.064 0.000 1.097 49 A HN 0.727 nan 8.150 nan 0.000 0.634 50 M N 0.209 119.807 119.600 -0.003 0.000 2.464 50 M HA 0.255 4.733 4.480 -0.003 0.000 0.308 50 M C 0.314 176.406 176.300 -0.347 0.000 1.127 50 M CA -0.791 54.430 55.300 -0.131 0.000 0.913 50 M CB 2.077 34.595 32.600 -0.136 0.000 1.689 50 M HN 0.476 nan 8.290 nan 0.000 0.445 51 D N -0.788 119.203 120.400 -0.682 0.000 2.351 51 D HA -0.150 4.489 4.640 -0.003 0.000 0.216 51 D C 1.321 177.329 176.300 -0.487 0.000 0.968 51 D CA 1.560 54.947 54.000 -1.020 0.000 0.899 51 D CB -0.570 39.764 40.800 -0.777 0.000 0.907 51 D HN 0.754 nan 8.370 nan 0.000 0.514 52 T N -3.522 110.758 114.554 -0.456 0.000 3.086 52 T HA 0.237 4.586 4.350 -0.003 0.000 0.250 52 T C 1.342 175.944 174.700 -0.163 0.000 1.074 52 T CA 0.168 61.958 62.100 -0.517 0.000 0.988 52 T CB 0.527 68.882 68.868 -0.854 0.000 0.988 52 T HN 0.144 nan 8.240 nan 0.000 0.530 53 V N 0.179 120.025 119.914 -0.114 0.000 3.177 53 V HA 0.356 4.474 4.120 -0.003 0.000 0.219 53 V C -0.333 175.765 176.094 0.007 0.000 1.344 53 V CA 0.579 62.860 62.300 -0.032 0.000 1.324 53 V CB 1.049 32.849 31.823 -0.039 0.000 1.165 53 V HN 0.451 nan 8.190 nan 0.000 0.510 54 T N 2.363 116.938 114.554 0.035 0.000 2.864 54 T HA 0.620 4.968 4.350 -0.003 0.000 0.310 54 T C -0.641 174.158 174.700 0.165 0.000 1.040 54 T CA -0.256 61.891 62.100 0.078 0.000 0.977 54 T CB 1.462 70.369 68.868 0.065 0.000 0.976 54 T HN 0.529 nan 8.240 nan 0.000 0.459 55 E N 0.742 121.008 120.200 0.109 0.000 2.449 55 E HA 0.273 4.622 4.350 -0.003 0.000 0.254 55 E C 1.092 177.718 176.600 0.044 0.000 0.907 55 E CA -1.000 55.471 56.400 0.118 0.000 0.840 55 E CB 0.945 30.740 29.700 0.160 0.000 1.459 55 E HN 0.736 nan 8.360 nan 0.000 0.407 56 H N 0.534 119.623 119.070 0.032 0.000 2.357 56 H HA -0.169 4.385 4.556 -0.002 0.000 0.296 56 H C 1.703 177.045 175.328 0.023 0.000 1.108 56 H CA 1.393 57.453 56.048 0.020 0.000 1.273 56 H CB -0.153 29.615 29.762 0.011 0.000 1.367 56 H HN 0.256 nan 8.280 nan 0.000 0.498 57 L N 0.659 121.490 121.223 -0.653 0.000 2.012 57 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 57 L C 3.043 179.830 176.870 -0.138 0.000 1.073 57 L CA 2.059 56.672 54.840 -0.377 0.000 0.748 57 L CB -1.015 40.824 42.059 -0.366 0.000 0.891 57 L HN 0.329 nan 8.230 nan 0.000 0.431 58 M N -0.813 118.729 119.600 -0.096 0.000 2.117 58 M HA -0.117 4.362 4.480 -0.003 0.000 0.262 58 M C 2.167 178.459 176.300 -0.013 0.000 1.065 58 M CA 2.019 57.298 55.300 -0.035 0.000 1.114 58 M CB -0.599 31.994 32.600 -0.012 0.000 1.361 58 M HN 0.179 nan 8.290 nan 0.000 0.408 59 A N -1.024 121.795 122.820 -0.001 0.000 1.930 59 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 59 A C 2.165 179.759 177.584 0.018 0.000 1.175 59 A CA 1.828 53.876 52.037 0.018 0.000 0.627 59 A CB -1.176 17.846 19.000 0.037 0.000 0.815 59 A HN 0.384 nan 8.150 nan 0.000 0.443 60 V N -0.065 119.859 119.914 0.016 0.000 2.343 60 V HA -0.172 3.946 4.120 -0.003 0.000 0.247 60 V C 2.818 178.918 176.094 0.010 0.000 1.051 60 V CA 1.923 64.235 62.300 0.020 0.000 1.036 60 V CB -1.450 30.391 31.823 0.030 0.000 0.654 60 V HN 0.600 nan 8.190 nan 0.000 0.451 61 G N -0.454 108.346 108.800 -0.001 0.000 2.459 61 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.217 61 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.217 61 G C 1.551 176.454 174.900 0.005 0.000 1.183 61 G CA 1.110 46.210 45.100 -0.001 0.000 0.776 61 G HN 0.297 nan 8.290 nan 0.000 0.552 62 M N 1.150 120.753 119.600 0.005 0.000 2.080 62 M HA -0.019 4.459 4.480 -0.003 0.000 0.260 62 M C 3.040 179.347 176.300 0.011 0.000 1.068 62 M CA 1.495 56.800 55.300 0.008 0.000 1.109 62 M CB -1.245 31.360 32.600 0.008 0.000 1.342 62 M HN 0.334 nan 8.290 nan 0.000 0.405 63 A N -0.053 122.774 122.820 0.012 0.000 1.933 63 A HA -0.148 4.171 4.320 -0.003 0.000 0.218 63 A C 2.289 179.881 177.584 0.013 0.000 1.175 63 A CA 1.432 53.477 52.037 0.013 0.000 0.628 63 A CB -0.610 18.399 19.000 0.016 0.000 0.814 63 A HN 0.463 nan 8.150 nan 0.000 0.444 64 R N -0.847 119.661 120.500 0.013 0.000 2.237 64 R HA 0.101 4.439 4.340 -0.003 0.000 0.219 64 R C 1.152 177.461 176.300 0.016 0.000 1.080 64 R CA 0.815 56.924 56.100 0.014 0.000 0.995 64 R CB -0.233 30.075 30.300 0.013 0.000 0.875 64 R HN 0.492 nan 8.270 nan 0.000 0.462 65 L N -1.256 119.977 121.223 0.016 0.000 2.607 65 L HA 0.256 4.595 4.340 -0.003 0.000 0.228 65 L C 1.095 177.973 176.870 0.013 0.000 1.123 65 L CA 0.312 55.165 54.840 0.020 0.000 0.890 65 L CB 0.748 42.822 42.059 0.025 0.000 1.103 65 L HN 0.400 nan 8.230 nan 0.000 0.468 66 G N -0.599 108.207 108.800 0.009 0.000 2.184 66 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.206 66 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.206 66 G C 0.475 175.378 174.900 0.004 0.000 0.995 66 G CA -0.268 44.835 45.100 0.005 0.000 0.651 66 G HN 0.467 nan 8.290 nan 0.000 0.511 67 G N -0.777 108.027 108.800 0.006 0.000 2.782 67 G HA2 0.771 4.730 3.960 -0.003 0.000 0.201 67 G HA3 0.771 4.730 3.960 -0.003 0.000 0.201 67 G C -0.480 174.426 174.900 0.011 0.000 1.374 67 G CA -0.237 44.868 45.100 0.007 0.000 1.039 67 G HN 1.091 nan 8.290 nan 0.000 0.576 68 I N -1.155 119.422 120.570 0.012 0.000 2.775 68 I HA 0.604 4.773 4.170 -0.003 0.000 0.295 68 I C -0.177 175.950 176.117 0.016 0.000 1.287 68 I CA -0.835 60.474 61.300 0.015 0.000 1.029 68 I CB 2.132 40.141 38.000 0.017 0.000 1.282 68 I HN 0.713 nan 8.210 nan 0.000 0.426 69 G N 7.041 115.852 108.800 0.019 0.000 2.371 69 G HA2 0.609 4.567 3.960 -0.003 0.000 0.326 69 G HA3 0.609 4.567 3.960 -0.003 0.000 0.326 69 G C -0.936 173.980 174.900 0.026 0.000 1.127 69 G CA -0.435 44.678 45.100 0.022 0.000 0.885 69 G HN 0.360 nan 8.290 nan 0.000 0.477 70 I N 2.824 123.412 120.570 0.031 0.000 2.359 70 I HA 0.245 4.413 4.170 -0.003 0.000 0.284 70 I C -0.040 176.104 176.117 0.046 0.000 1.018 70 I CA -1.005 60.314 61.300 0.032 0.000 1.173 70 I CB 1.043 39.061 38.000 0.031 0.000 1.326 70 I HN 0.254 nan 8.210 nan 0.000 0.462 71 I N 6.732 127.320 120.570 0.030 0.000 2.668 71 I HA -0.060 4.108 4.170 -0.003 0.000 0.285 71 I C 1.021 177.134 176.117 -0.008 0.000 1.168 71 I CA 0.212 61.519 61.300 0.011 0.000 1.424 71 I CB -0.090 37.890 38.000 -0.032 0.000 1.377 71 I HN 0.569 nan 8.210 nan 0.000 0.560 72 H N 5.590 124.665 119.070 0.008 0.000 2.757 72 H HA 0.163 4.717 4.556 -0.002 0.000 0.370 72 H C 0.768 176.099 175.328 0.006 0.000 1.172 72 H CA -0.560 55.489 56.048 0.002 0.000 1.426 72 H CB 0.511 30.269 29.762 -0.008 0.000 1.438 72 H HN 0.623 nan 8.280 nan 0.000 0.612 73 K N 1.100 121.532 120.400 0.052 0.000 2.393 73 K HA -0.034 4.284 4.320 -0.003 0.000 0.193 73 K C 0.381 177.010 176.600 0.049 0.000 1.026 73 K CA 0.046 56.332 56.287 -0.000 0.000 1.064 73 K CB 0.170 32.682 32.500 0.021 0.000 0.833 73 K HN 0.423 nan 8.250 nan 0.000 0.521 74 N N 2.565 121.407 118.700 0.236 0.000 3.167 74 N HA 0.051 4.789 4.740 -0.003 0.000 0.318 74 N C -0.579 175.038 175.510 0.179 0.000 1.268 74 N CA 0.167 53.355 53.050 0.231 0.000 1.197 74 N CB -0.337 38.295 38.487 0.242 0.000 1.464 74 N HN 0.524 nan 8.380 nan 0.000 0.555 75 M N -2.209 117.421 119.600 0.050 0.000 2.949 75 M HA 0.350 4.829 4.480 -0.003 0.000 0.270 75 M C -1.504 174.793 176.300 -0.005 0.000 1.221 75 M CA -1.098 54.214 55.300 0.019 0.000 0.818 75 M CB 1.071 33.654 32.600 -0.028 0.000 1.635 75 M HN -0.074 nan 8.290 nan 0.000 0.492 76 D N 0.683 121.081 120.400 -0.003 0.000 2.360 76 D HA 0.264 4.902 4.640 -0.003 0.000 0.242 76 D C 0.900 177.188 176.300 -0.019 0.000 1.184 76 D CA -0.461 53.535 54.000 -0.006 0.000 0.930 76 D CB 0.843 41.642 40.800 -0.001 0.000 1.161 76 D HN 0.728 nan 8.370 nan 0.000 0.447 77 M N 0.496 120.087 119.600 -0.016 0.000 2.080 77 M HA -0.211 4.267 4.480 -0.003 0.000 0.260 77 M C 2.542 178.828 176.300 -0.023 0.000 1.068 77 M CA 2.557 57.845 55.300 -0.020 0.000 1.109 77 M CB -0.915 31.677 32.600 -0.013 0.000 1.342 77 M HN 0.773 nan 8.290 nan 0.000 0.405 78 E N 0.094 120.283 120.200 -0.018 0.000 2.110 78 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 78 E C 1.912 178.496 176.600 -0.026 0.000 0.988 78 E CA 1.973 58.361 56.400 -0.020 0.000 0.804 78 E CB -0.995 28.697 29.700 -0.014 0.000 0.745 78 E HN 0.580 nan 8.360 nan 0.000 0.458 79 S N -0.102 115.581 115.700 -0.027 0.000 2.356 79 S HA -0.179 4.290 4.470 -0.003 0.000 0.223 79 S C 2.257 176.827 174.600 -0.050 0.000 1.032 79 S CA 1.229 59.409 58.200 -0.033 0.000 1.005 79 S CB -0.206 62.979 63.200 -0.025 0.000 0.867 79 S HN 0.647 nan 8.310 nan 0.000 0.449 80 Q N 0.556 120.319 119.800 -0.062 0.000 2.119 80 Q HA -0.091 4.248 4.340 -0.003 0.000 0.201 80 Q C 2.075 178.044 176.000 -0.051 0.000 0.972 80 Q CA 1.200 56.956 55.803 -0.078 0.000 0.847 80 Q CB -0.083 28.603 28.738 -0.087 0.000 0.903 80 Q HN 0.370 nan 8.270 nan 0.000 0.433 81 V N 1.625 121.515 119.914 -0.039 0.000 2.358 81 V HA -0.256 3.862 4.120 -0.003 0.000 0.246 81 V C 1.891 177.965 176.094 -0.033 0.000 1.047 81 V CA 1.769 64.051 62.300 -0.030 0.000 1.035 81 V CB -0.656 31.153 31.823 -0.024 0.000 0.658 81 V HN 0.403 nan 8.190 nan 0.000 0.452 82 N N 0.171 118.846 118.700 -0.041 0.000 2.069 82 N HA -0.162 4.577 4.740 -0.003 0.000 0.191 82 N C 1.850 177.318 175.510 -0.070 0.000 1.031 82 N CA 1.345 54.362 53.050 -0.056 0.000 0.852 82 N CB -0.382 38.069 38.487 -0.061 0.000 1.018 82 N HN 0.442 nan 8.380 nan 0.000 0.423 83 E N 0.554 120.721 120.200 -0.056 0.000 2.085 83 E HA -0.099 4.249 4.350 -0.003 0.000 0.194 83 E C 2.122 178.726 176.600 0.008 0.000 0.994 83 E CA 0.539 56.926 56.400 -0.020 0.000 0.801 83 E CB -0.418 29.289 29.700 0.012 0.000 0.743 83 E HN 0.147 nan 8.360 nan 0.000 0.453 84 V N 1.393 121.303 119.914 -0.008 0.000 2.358 84 V HA -0.221 3.898 4.120 -0.003 0.000 0.246 84 V C 2.517 178.610 176.094 -0.002 0.000 1.047 84 V CA 1.233 63.533 62.300 0.001 0.000 1.035 84 V CB -0.449 31.370 31.823 -0.008 0.000 0.658 84 V HN 0.193 nan 8.190 nan 0.000 0.452 85 L N -0.567 120.645 121.223 -0.018 0.000 2.056 85 L HA -0.198 4.140 4.340 -0.003 0.000 0.207 85 L C 2.564 179.421 176.870 -0.022 0.000 1.078 85 L CA 1.666 56.494 54.840 -0.021 0.000 0.749 85 L CB -0.563 41.477 42.059 -0.030 0.000 0.901 85 L HN 0.272 nan 8.230 nan 0.000 0.433 86 K N -0.460 119.913 120.400 -0.045 0.000 2.103 86 K HA -0.156 4.163 4.320 -0.003 0.000 0.207 86 K C 1.948 178.565 176.600 0.028 0.000 1.048 86 K CA 1.284 57.540 56.287 -0.052 0.000 0.930 86 K CB -0.221 32.157 32.500 -0.203 0.000 0.716 86 K HN 0.121 nan 8.250 nan 0.000 0.444 87 V N 1.473 121.418 119.914 0.051 0.000 2.379 87 V HA -0.187 3.931 4.120 -0.003 0.000 0.245 87 V C 2.097 178.211 176.094 0.034 0.000 1.044 87 V CA 1.458 63.794 62.300 0.061 0.000 1.036 87 V CB -0.317 31.541 31.823 0.059 0.000 0.664 87 V HN 0.204 nan 8.190 nan 0.000 0.453 88 K N 0.402 120.814 120.400 0.020 0.000 2.148 88 K HA -0.073 4.246 4.320 -0.003 0.000 0.204 88 K C 1.987 178.593 176.600 0.010 0.000 1.050 88 K CA 0.887 57.181 56.287 0.012 0.000 0.942 88 K CB -0.492 32.012 32.500 0.006 0.000 0.724 88 K HN 0.442 nan 8.250 nan 0.000 0.446 89 N N 1.080 119.784 118.700 0.008 0.000 2.142 89 N HA -0.099 4.639 4.740 -0.003 0.000 0.186 89 N C 0.730 176.247 175.510 0.012 0.000 1.023 89 N CA 0.958 54.011 53.050 0.005 0.000 0.852 89 N CB -0.253 38.232 38.487 -0.003 0.000 0.998 89 N HN 0.111 nan 8.380 nan 0.000 0.424 90 S N -0.442 115.270 115.700 0.021 0.000 3.869 90 S HA 0.526 4.994 4.470 -0.003 0.000 0.241 90 S C 1.052 175.665 174.600 0.021 0.000 1.363 90 S CA -0.036 58.178 58.200 0.024 0.000 0.894 90 S CB 0.125 63.347 63.200 0.037 0.000 1.519 90 S HN 0.501 nan 8.310 nan 0.000 0.470 91 G N 0.937 109.746 108.800 0.016 0.000 2.218 91 G HA2 0.191 4.149 3.960 -0.003 0.000 0.216 91 G HA3 0.191 4.149 3.960 -0.003 0.000 0.216 91 G C 0.921 175.828 174.900 0.012 0.000 0.994 91 G CA -0.068 45.040 45.100 0.013 0.000 0.637 91 G HN 2.083 nan 8.290 nan 0.000 0.505 136 R N 0.942 121.451 120.500 0.014 0.000 2.390 136 R HA 0.698 5.036 4.340 -0.003 0.000 0.291 136 R C -0.956 175.354 176.300 0.016 0.000 1.070 136 R CA -0.355 55.754 56.100 0.014 0.000 1.014 136 R CB 1.560 31.868 30.300 0.013 0.000 1.007 136 R HN 0.386 nan 8.270 nan 0.000 0.466 137 V N 1.095 121.019 119.914 0.016 0.000 2.932 137 V HA 0.756 4.874 4.120 -0.003 0.000 0.307 137 V C -0.650 175.452 176.094 0.014 0.000 1.147 137 V CA -0.486 61.824 62.300 0.017 0.000 0.951 137 V CB 2.439 34.273 31.823 0.019 0.000 1.031 137 V HN 0.900 nan 8.190 nan 0.000 0.426 138 G N 3.123 111.932 108.800 0.016 0.000 2.569 138 G HA2 0.978 4.936 3.960 -0.003 0.000 0.300 138 G HA3 0.978 4.936 3.960 -0.003 0.000 0.300 138 G C -1.093 173.813 174.900 0.011 0.000 1.269 138 G CA -0.239 44.869 45.100 0.013 0.000 0.959 138 G HN 1.561 nan 8.290 nan 0.000 0.478 139 A N -0.799 122.025 122.820 0.006 0.000 2.549 139 A HA 0.902 5.221 4.320 -0.003 0.000 0.297 139 A C -0.255 177.330 177.584 0.003 0.000 1.061 139 A CA 0.001 52.038 52.037 -0.000 0.000 0.690 139 A CB 1.440 20.433 19.000 -0.012 0.000 1.287 139 A HN 2.084 nan 8.150 nan 0.000 0.402 140 A N 1.165 123.988 122.820 0.006 0.000 2.303 140 A HA 0.838 5.157 4.320 -0.003 0.000 0.317 140 A C -0.061 177.526 177.584 0.005 0.000 1.149 140 A CA -0.262 51.782 52.037 0.012 0.000 0.822 140 A CB 0.090 19.107 19.000 0.028 0.000 1.131 140 A HN 1.833 nan 8.150 nan 0.000 0.493 141 I N -1.147 119.427 120.570 0.006 0.000 2.934 141 I HA 0.876 5.044 4.170 -0.003 0.000 0.306 141 I C 0.341 176.463 176.117 0.008 0.000 1.110 141 I CA -0.943 60.359 61.300 0.004 0.000 1.019 141 I CB 2.017 40.017 38.000 -0.001 0.000 1.227 141 I HN 0.653 nan 8.210 nan 0.000 0.434 142 G N 1.930 110.735 108.800 0.008 0.000 2.543 142 G HA2 0.576 4.534 3.960 -0.003 0.000 0.267 142 G HA3 0.576 4.534 3.960 -0.003 0.000 0.267 142 G C -0.098 174.805 174.900 0.004 0.000 1.406 142 G CA -0.534 44.572 45.100 0.009 0.000 1.048 142 G HN 0.871 nan 8.290 nan 0.000 0.548 143 V N -1.069 118.847 119.914 0.004 0.000 2.715 143 V HA 0.244 4.362 4.120 -0.003 0.000 0.299 143 V C 0.831 176.925 176.094 -0.000 0.000 1.054 143 V CA -0.150 62.150 62.300 0.000 0.000 1.077 143 V CB 0.920 32.743 31.823 0.000 0.000 0.972 143 V HN 0.845 nan 8.190 nan 0.000 0.484 144 N N 1.022 119.721 118.700 -0.003 0.000 2.900 144 N HA -0.224 4.514 4.740 -0.003 0.000 0.240 144 N C 0.395 175.903 175.510 -0.002 0.000 0.953 144 N CA 1.677 54.726 53.050 -0.003 0.000 0.950 144 N CB -0.904 37.582 38.487 -0.002 0.000 1.102 144 N HN 0.996 nan 8.380 nan 0.000 0.593 145 E N 1.092 121.291 120.200 -0.002 0.000 2.467 145 E HA 0.074 4.423 4.350 -0.003 0.000 0.321 145 E C 1.303 177.901 176.600 -0.004 0.000 1.388 145 E CA -0.227 56.172 56.400 -0.002 0.000 1.508 145 E CB 0.070 29.770 29.700 -0.001 0.000 1.250 145 E HN 0.296 nan 8.360 nan 0.000 0.500 146 I N 0.553 121.121 120.570 -0.004 0.000 2.286 146 I HA -0.195 3.973 4.170 -0.003 0.000 0.245 146 I C 2.342 178.456 176.117 -0.005 0.000 1.104 146 I CA 1.122 62.419 61.300 -0.005 0.000 1.397 146 I CB -0.748 37.249 38.000 -0.005 0.000 1.072 146 I HN 0.317 nan 8.210 nan 0.000 0.417 147 E N 1.675 121.872 120.200 -0.005 0.000 2.077 147 E HA -0.234 4.115 4.350 -0.003 0.000 0.193 147 E C 2.385 178.981 176.600 -0.006 0.000 0.989 147 E CA 1.328 57.725 56.400 -0.005 0.000 0.800 147 E CB -0.235 29.462 29.700 -0.005 0.000 0.746 147 E HN 0.259 nan 8.360 nan 0.000 0.452 148 R N -0.149 120.347 120.500 -0.007 0.000 2.094 148 R HA -0.204 4.134 4.340 -0.003 0.000 0.239 148 R C 2.230 178.524 176.300 -0.009 0.000 1.137 148 R CA 1.789 57.883 56.100 -0.009 0.000 0.943 148 R CB -0.562 29.732 30.300 -0.009 0.000 0.850 148 R HN 0.264 nan 8.270 nan 0.000 0.433 149 A N 1.240 124.056 122.820 -0.007 0.000 1.883 149 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 149 A C 2.128 179.708 177.584 -0.007 0.000 1.186 149 A CA 1.827 53.860 52.037 -0.007 0.000 0.624 149 A CB -0.638 18.358 19.000 -0.005 0.000 0.822 149 A HN 0.455 nan 8.150 nan 0.000 0.444 150 K N -0.335 120.062 120.400 -0.006 0.000 2.044 150 K HA -0.136 4.182 4.320 -0.003 0.000 0.210 150 K C 1.907 178.504 176.600 -0.006 0.000 1.049 150 K CA 1.730 58.014 56.287 -0.006 0.000 0.927 150 K CB -0.348 32.149 32.500 -0.005 0.000 0.713 150 K HN 0.498 nan 8.250 nan 0.000 0.443 151 L N 0.853 122.072 121.223 -0.008 0.000 2.141 151 L HA -0.164 4.174 4.340 -0.003 0.000 0.209 151 L C 2.386 179.250 176.870 -0.010 0.000 1.094 151 L CA 0.743 55.577 54.840 -0.009 0.000 0.763 151 L CB -0.304 41.748 42.059 -0.010 0.000 0.908 151 L HN 0.223 nan 8.230 nan 0.000 0.437 152 L N -1.108 120.109 121.223 -0.010 0.000 2.056 152 L HA -0.167 4.172 4.340 -0.003 0.000 0.207 152 L C 2.508 179.374 176.870 -0.007 0.000 1.078 152 L CA 0.715 55.548 54.840 -0.010 0.000 0.749 152 L CB -0.490 41.562 42.059 -0.011 0.000 0.901 152 L HN 0.034 nan 8.230 nan 0.000 0.433 153 V N -0.146 119.765 119.914 -0.005 0.000 2.295 153 V HA -0.282 3.837 4.120 -0.003 0.000 0.246 153 V C 2.290 178.382 176.094 -0.003 0.000 1.049 153 V CA 1.869 64.167 62.300 -0.004 0.000 1.024 153 V CB -0.508 31.313 31.823 -0.003 0.000 0.648 153 V HN 0.456 nan 8.190 nan 0.000 0.447 154 E N 0.197 120.394 120.200 -0.005 0.000 2.268 154 E HA -0.111 4.238 4.350 -0.003 0.000 0.195 154 E C 2.143 178.740 176.600 -0.005 0.000 0.995 154 E CA 1.028 57.425 56.400 -0.005 0.000 0.836 154 E CB -0.263 29.433 29.700 -0.005 0.000 0.763 154 E HN 0.610 nan 8.360 nan 0.000 0.491 155 A N 0.111 122.928 122.820 -0.007 0.000 2.167 155 A HA 0.154 4.472 4.320 -0.003 0.000 0.214 155 A C 1.796 179.378 177.584 -0.005 0.000 1.151 155 A CA 1.054 53.087 52.037 -0.008 0.000 0.735 155 A CB -0.163 18.830 19.000 -0.011 0.000 0.802 155 A HN 0.356 nan 8.150 nan 0.000 0.467 156 G N -2.047 106.751 108.800 -0.003 0.000 2.184 156 G HA2 -0.134 3.825 3.960 -0.003 0.000 0.206 156 G HA3 -0.134 3.825 3.960 -0.003 0.000 0.206 156 G C 0.327 175.228 174.900 0.002 0.000 0.995 156 G CA 0.031 45.131 45.100 -0.000 0.000 0.651 156 G HN 0.944 nan 8.290 nan 0.000 0.511 157 V N 1.211 121.125 119.914 0.001 0.000 2.928 157 V HA 0.161 4.280 4.120 -0.003 0.000 0.307 157 V C 1.294 177.391 176.094 0.004 0.000 1.105 157 V CA 1.478 63.779 62.300 0.003 0.000 1.223 157 V CB 0.852 32.675 31.823 0.000 0.000 0.930 157 V HN 0.387 nan 8.190 nan 0.000 0.499 158 D N 3.054 123.459 120.400 0.007 0.000 2.301 158 D HA 0.131 4.770 4.640 -0.003 0.000 0.206 158 D C 0.083 176.388 176.300 0.008 0.000 0.979 158 D CA 0.853 54.858 54.000 0.008 0.000 0.874 158 D CB 1.232 42.038 40.800 0.010 0.000 0.968 158 D HN 0.328 nan 8.370 nan 0.000 0.510 159 V N 1.281 121.200 119.914 0.008 0.000 2.932 159 V HA 0.291 4.410 4.120 -0.003 0.000 0.307 159 V C -1.793 174.305 176.094 0.006 0.000 1.147 159 V CA -0.795 61.510 62.300 0.008 0.000 0.951 159 V CB 2.815 34.645 31.823 0.012 0.000 1.031 159 V HN -0.158 nan 8.190 nan 0.000 0.426 160 I N 6.183 126.755 120.570 0.004 0.000 2.354 160 I HA 0.407 4.575 4.170 -0.003 0.000 0.292 160 I C -0.172 175.947 176.117 0.004 0.000 0.989 160 I CA -0.491 60.810 61.300 0.003 0.000 1.188 160 I CB 1.793 39.793 38.000 -0.001 0.000 1.342 160 I HN 0.325 nan 8.210 nan 0.000 0.457 161 V N 7.545 127.463 119.914 0.006 0.000 2.320 161 V HA 0.237 4.356 4.120 -0.003 0.000 0.265 161 V C 0.480 176.579 176.094 0.007 0.000 1.048 161 V CA -0.541 61.764 62.300 0.009 0.000 0.865 161 V CB 1.482 33.313 31.823 0.014 0.000 1.043 161 V HN 0.475 nan 8.190 nan 0.000 0.474 162 L N 4.802 126.026 121.223 0.003 0.000 2.401 162 L HA 0.301 4.640 4.340 -0.003 0.000 0.283 162 L C -0.054 176.818 176.870 0.004 0.000 1.151 162 L CA 0.137 54.978 54.840 0.001 0.000 0.942 162 L CB 0.167 42.223 42.059 -0.005 0.000 1.283 162 L HN 0.615 nan 8.230 nan 0.000 0.442 163 D N 2.201 122.607 120.400 0.010 0.000 2.175 163 D HA 0.505 5.144 4.640 -0.003 0.000 0.248 163 D C -0.436 175.874 176.300 0.016 0.000 1.047 163 D CA 0.254 54.263 54.000 0.015 0.000 0.883 163 D CB 1.946 42.758 40.800 0.020 0.000 1.180 163 D HN 0.523 nan 8.370 nan 0.000 0.438 164 S N 0.040 115.752 115.700 0.021 0.000 2.587 164 S HA 0.545 5.014 4.470 -0.003 0.000 0.269 164 S C 0.552 175.181 174.600 0.048 0.000 1.154 164 S CA -0.316 57.903 58.200 0.030 0.000 0.824 164 S CB 1.242 64.456 63.200 0.024 0.000 1.118 164 S HN 0.264 nan 8.310 nan 0.000 0.462 165 A N 0.541 123.397 122.820 0.060 0.000 1.972 165 A HA 0.063 4.382 4.320 -0.003 0.000 0.219 165 A C 1.029 178.697 177.584 0.140 0.000 1.169 165 A CA 1.891 53.972 52.037 0.074 0.000 0.635 165 A CB -0.844 18.191 19.000 0.058 0.000 0.810 165 A HN 1.112 nan 8.150 nan 0.000 0.446 166 H N -1.420 117.660 119.070 0.017 0.000 2.854 166 H HA 0.490 5.046 4.556 -0.000 0.000 0.275 166 H C 1.041 176.393 175.328 0.040 0.000 1.198 166 H CA -0.667 55.398 56.048 0.028 0.000 1.489 166 H CB 0.356 30.131 29.762 0.022 0.000 1.519 166 H HN 0.034 nan 8.280 nan 0.000 0.503 167 G N 1.501 110.284 108.800 -0.028 0.000 2.471 167 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.219 167 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.219 167 G C 0.632 175.452 174.900 -0.133 0.000 1.125 167 G CA 0.074 45.130 45.100 -0.073 0.000 0.775 167 G HN 0.697 nan 8.290 nan 0.000 0.548 168 H N 0.699 119.491 119.070 -0.464 0.000 2.799 168 H HA 0.411 4.965 4.556 -0.004 0.000 0.225 168 H C -0.148 174.878 175.328 -0.503 0.000 1.904 168 H CA -0.313 55.495 56.048 -0.400 0.000 1.344 168 H CB -0.208 29.423 29.762 -0.217 0.000 1.744 168 H HN 0.348 nan 8.280 nan 0.000 0.542 169 S N 1.679 117.218 115.700 -0.269 0.000 2.661 169 S HA 0.173 4.642 4.470 -0.003 0.000 0.285 169 S C 0.830 175.364 174.600 -0.109 0.000 1.138 169 S CA -1.024 57.048 58.200 -0.213 0.000 0.855 169 S CB 1.627 64.727 63.200 -0.167 0.000 1.136 169 S HN 0.414 nan 8.310 nan 0.000 0.484 170 L N 0.821 121.995 121.223 -0.083 0.000 1.994 170 L HA -0.107 4.232 4.340 -0.003 0.000 0.208 170 L C 1.938 178.786 176.870 -0.037 0.000 1.071 170 L CA 1.511 56.319 54.840 -0.052 0.000 0.745 170 L CB -0.649 41.385 42.059 -0.042 0.000 0.892 170 L HN 0.717 nan 8.230 nan 0.000 0.431 171 N N 0.072 118.753 118.700 -0.033 0.000 2.223 171 N HA -0.173 4.565 4.740 -0.003 0.000 0.185 171 N C 1.740 177.237 175.510 -0.022 0.000 1.016 171 N CA 1.122 54.159 53.050 -0.022 0.000 0.863 171 N CB -0.159 38.319 38.487 -0.015 0.000 0.983 171 N HN 0.291 nan 8.380 nan 0.000 0.429 172 I N 1.297 121.849 120.570 -0.030 0.000 2.179 172 I HA -0.166 4.003 4.170 -0.003 0.000 0.242 172 I C 2.124 178.227 176.117 -0.023 0.000 1.088 172 I CA 0.833 62.117 61.300 -0.027 0.000 1.357 172 I CB -0.731 37.247 38.000 -0.037 0.000 1.051 172 I HN 0.056 nan 8.210 nan 0.000 0.409 173 I N 0.220 120.776 120.570 -0.024 0.000 2.286 173 I HA -0.267 3.901 4.170 -0.003 0.000 0.248 173 I C 2.722 178.828 176.117 -0.019 0.000 1.115 173 I CA 1.051 62.340 61.300 -0.019 0.000 1.392 173 I CB -0.390 37.602 38.000 -0.014 0.000 1.065 173 I HN 0.171 nan 8.210 nan 0.000 0.418 174 R N 0.173 120.662 120.500 -0.018 0.000 2.096 174 R HA -0.115 4.223 4.340 -0.003 0.000 0.235 174 R C 2.304 178.596 176.300 -0.014 0.000 1.127 174 R CA 1.924 58.014 56.100 -0.015 0.000 0.968 174 R CB -0.709 29.582 30.300 -0.014 0.000 0.861 174 R HN 0.374 nan 8.270 nan 0.000 0.440 175 T N 2.083 116.629 114.554 -0.014 0.000 2.746 175 T HA -0.103 4.245 4.350 -0.003 0.000 0.267 175 T C 1.854 176.546 174.700 -0.013 0.000 1.039 175 T CA 0.739 62.832 62.100 -0.011 0.000 1.142 175 T CB -0.145 68.717 68.868 -0.010 0.000 0.866 175 T HN 0.155 nan 8.240 nan 0.000 0.444 176 L N 0.629 121.842 121.223 -0.016 0.000 1.994 176 L HA -0.155 4.183 4.340 -0.003 0.000 0.208 176 L C 2.560 179.419 176.870 -0.017 0.000 1.071 176 L CA 1.787 56.617 54.840 -0.018 0.000 0.745 176 L CB -0.316 41.730 42.059 -0.023 0.000 0.892 176 L HN 0.249 nan 8.230 nan 0.000 0.431 177 K N -0.378 120.012 120.400 -0.018 0.000 2.063 177 K HA -0.274 4.045 4.320 -0.003 0.000 0.208 177 K C 1.969 178.562 176.600 -0.013 0.000 1.048 177 K CA 1.895 58.173 56.287 -0.016 0.000 0.928 177 K CB -0.120 32.371 32.500 -0.015 0.000 0.713 177 K HN 0.364 nan 8.250 nan 0.000 0.442 178 E N 0.729 120.922 120.200 -0.011 0.000 2.072 178 E HA -0.155 4.194 4.350 -0.003 0.000 0.191 178 E C 1.937 178.532 176.600 -0.008 0.000 0.985 178 E CA 0.860 57.254 56.400 -0.009 0.000 0.801 178 E CB 0.053 29.748 29.700 -0.008 0.000 0.750 178 E HN 0.224 nan 8.360 nan 0.000 0.452 179 I N 0.930 121.494 120.570 -0.009 0.000 2.142 179 I HA -0.273 3.895 4.170 -0.003 0.000 0.240 179 I C 2.263 178.375 176.117 -0.008 0.000 1.078 179 I CA 0.942 62.237 61.300 -0.008 0.000 1.343 179 I CB -0.155 37.840 38.000 -0.009 0.000 1.046 179 I HN -0.028 nan 8.210 nan 0.000 0.405 180 K N 0.706 121.100 120.400 -0.010 0.000 2.209 180 K HA -0.103 4.215 4.320 -0.003 0.000 0.204 180 K C 2.135 178.730 176.600 -0.008 0.000 1.048 180 K CA 1.695 57.976 56.287 -0.010 0.000 0.940 180 K CB -0.485 32.007 32.500 -0.014 0.000 0.729 180 K HN 0.470 nan 8.250 nan 0.000 0.451 181 S N -0.382 115.313 115.700 -0.008 0.000 2.503 181 S HA 0.127 4.595 4.470 -0.003 0.000 0.217 181 S C 1.614 176.211 174.600 -0.005 0.000 0.999 181 S CA 0.104 58.300 58.200 -0.007 0.000 0.914 181 S CB 0.291 63.487 63.200 -0.007 0.000 0.782 181 S HN 0.170 nan 8.310 nan 0.000 0.520 182 K N 0.642 121.039 120.400 -0.005 0.000 2.367 182 K HA 0.375 4.694 4.320 -0.003 0.000 0.195 182 K C 0.489 177.086 176.600 -0.004 0.000 1.060 182 K CA 0.296 56.580 56.287 -0.005 0.000 1.022 182 K CB 0.510 33.007 32.500 -0.005 0.000 0.894 182 K HN 0.603 nan 8.250 nan 0.000 0.540 183 M N -1.557 118.040 119.600 -0.004 0.000 2.569 183 M HA 0.325 4.803 4.480 -0.003 0.000 0.279 183 M C -1.820 174.478 176.300 -0.003 0.000 1.253 183 M CA -0.735 54.563 55.300 -0.004 0.000 0.867 183 M CB 1.993 34.590 32.600 -0.004 0.000 1.727 183 M HN -0.244 nan 8.290 nan 0.000 0.467 184 N N 1.874 120.573 118.700 -0.002 0.000 2.527 184 N HA 0.633 5.372 4.740 -0.003 0.000 0.236 184 N C -2.160 173.350 175.510 -0.000 0.000 0.999 184 N CA -0.211 52.839 53.050 -0.001 0.000 0.935 184 N CB 0.943 39.430 38.487 -0.000 0.000 1.132 184 N HN 0.680 nan 8.380 nan 0.000 0.511 185 I N 1.825 122.394 120.570 -0.001 0.000 2.882 185 I HA 0.205 4.373 4.170 -0.003 0.000 0.298 185 I C -1.585 174.532 176.117 0.000 0.000 1.462 185 I CA -0.580 60.720 61.300 0.000 0.000 1.000 185 I CB 2.157 40.157 38.000 -0.000 0.000 1.340 185 I HN 0.310 nan 8.210 nan 0.000 0.462 186 D N 4.015 124.416 120.400 0.003 0.000 2.308 186 D HA 0.498 5.136 4.640 -0.003 0.000 0.251 186 D C -0.861 175.440 176.300 0.001 0.000 1.127 186 D CA 0.372 54.374 54.000 0.003 0.000 0.876 186 D CB 1.312 42.117 40.800 0.008 0.000 1.176 186 D HN 0.199 nan 8.370 nan 0.000 0.446 187 V N 3.882 123.794 119.914 -0.002 0.000 2.448 187 V HA 0.390 4.508 4.120 -0.003 0.000 0.295 187 V C 0.328 176.419 176.094 -0.004 0.000 1.025 187 V CA -0.807 61.490 62.300 -0.004 0.000 0.859 187 V CB 1.443 33.260 31.823 -0.009 0.000 0.988 187 V HN 0.398 nan 8.190 nan 0.000 0.431 188 I N 4.855 125.425 120.570 -0.000 0.000 2.331 188 I HA 0.463 4.631 4.170 -0.003 0.000 0.292 188 I C -0.478 175.637 176.117 -0.003 0.000 0.998 188 I CA -0.543 60.757 61.300 0.001 0.000 1.267 188 I CB 1.764 39.770 38.000 0.009 0.000 1.386 188 I HN 0.317 nan 8.210 nan 0.000 0.476 189 V N 5.229 125.137 119.914 -0.010 0.000 2.555 189 V HA 0.911 5.030 4.120 -0.003 0.000 0.302 189 V C 0.351 176.438 176.094 -0.011 0.000 1.038 189 V CA -0.377 61.915 62.300 -0.014 0.000 0.887 189 V CB 1.444 33.252 31.823 -0.025 0.000 0.991 189 V HN 0.967 nan 8.190 nan 0.000 0.434 190 G N 2.706 111.503 108.800 -0.004 0.000 2.600 190 G HA2 0.518 4.476 3.960 -0.003 0.000 0.293 190 G HA3 0.518 4.476 3.960 -0.003 0.000 0.293 190 G C -1.796 173.112 174.900 0.013 0.000 1.408 190 G CA -0.777 44.325 45.100 0.003 0.000 0.782 190 G HN 0.504 nan 8.290 nan 0.000 0.482 191 N N -0.626 118.092 118.700 0.031 0.000 2.456 191 N HA 0.717 5.456 4.740 -0.003 0.000 0.296 191 N C 0.022 175.561 175.510 0.048 0.000 1.102 191 N CA -0.389 52.681 53.050 0.034 0.000 0.924 191 N CB 2.051 40.561 38.487 0.039 0.000 1.186 191 N HN 0.783 nan 8.380 nan 0.000 0.492 192 V N -1.496 118.433 119.914 0.025 0.000 3.102 192 V HA 0.750 4.869 4.120 -0.003 0.000 0.312 192 V C 0.404 176.505 176.094 0.012 0.000 1.135 192 V CA -0.796 61.516 62.300 0.021 0.000 1.022 192 V CB 1.665 33.461 31.823 -0.046 0.000 1.056 192 V HN 0.432 nan 8.190 nan 0.000 0.436 193 V N -2.251 117.671 119.914 0.013 0.000 3.380 193 V HA 0.374 4.493 4.120 -0.003 0.000 0.277 193 V C 0.633 176.718 176.094 -0.014 0.000 1.590 193 V CA 0.789 63.088 62.300 -0.003 0.000 1.019 193 V CB -0.338 31.488 31.823 0.004 0.000 0.828 193 V HN 1.234 nan 8.190 nan 0.000 0.427 194 T N -2.217 112.324 114.554 -0.021 0.000 2.938 194 T HA 0.617 4.966 4.350 -0.003 0.000 0.285 194 T C 0.631 175.295 174.700 -0.060 0.000 1.028 194 T CA 0.168 62.253 62.100 -0.024 0.000 1.005 194 T CB 2.483 71.359 68.868 0.014 0.000 1.157 194 T HN 0.109 nan 8.240 nan 0.000 0.550 195 E N 0.469 120.646 120.200 -0.038 0.000 2.072 195 E HA 0.065 4.413 4.350 -0.003 0.000 0.190 195 E C 2.654 179.219 176.600 -0.058 0.000 0.982 195 E CA 1.622 58.001 56.400 -0.036 0.000 0.803 195 E CB -0.602 29.092 29.700 -0.009 0.000 0.755 195 E HN 0.882 nan 8.360 nan 0.000 0.453 196 E N 1.077 121.244 120.200 -0.054 0.000 2.110 196 E HA -0.074 4.275 4.350 -0.003 0.000 0.193 196 E C 2.088 178.519 176.600 -0.280 0.000 0.988 196 E CA 1.348 57.716 56.400 -0.054 0.000 0.804 196 E CB -0.949 28.800 29.700 0.083 0.000 0.745 196 E HN 0.305 nan 8.360 nan 0.000 0.458 197 A N 0.752 123.207 122.820 -0.608 0.000 1.865 197 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 197 A C 2.710 180.039 177.584 -0.425 0.000 1.191 197 A CA 2.651 54.066 52.037 -1.036 0.000 0.623 197 A CB -1.045 17.528 19.000 -0.711 0.000 0.826 197 A HN 0.466 nan 8.150 nan 0.000 0.444 198 T N -0.414 113.996 114.554 -0.240 0.000 2.746 198 T HA -0.159 4.190 4.350 -0.003 0.000 0.267 198 T C 1.971 176.592 174.700 -0.133 0.000 1.039 198 T CA 1.724 63.740 62.100 -0.141 0.000 1.142 198 T CB -0.188 68.632 68.868 -0.079 0.000 0.866 198 T HN 0.602 nan 8.240 nan 0.000 0.444 199 K N 0.948 121.283 120.400 -0.109 0.000 2.026 199 K HA -0.126 4.193 4.320 -0.003 0.000 0.208 199 K C 2.390 178.904 176.600 -0.142 0.000 1.048 199 K CA 1.532 57.762 56.287 -0.094 0.000 0.929 199 K CB -0.076 32.422 32.500 -0.002 0.000 0.713 199 K HN 0.376 nan 8.250 nan 0.000 0.439 200 E N 0.314 120.449 120.200 -0.108 0.000 2.150 200 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 200 E C 1.971 178.519 176.600 -0.086 0.000 0.985 200 E CA 0.715 57.077 56.400 -0.063 0.000 0.814 200 E CB 0.077 29.798 29.700 0.035 0.000 0.752 200 E HN 0.313 nan 8.360 nan 0.000 0.466 201 L N 0.322 121.476 121.223 -0.115 0.000 2.072 201 L HA -0.121 4.217 4.340 -0.003 0.000 0.205 201 L C 2.441 179.231 176.870 -0.133 0.000 1.079 201 L CA 0.724 55.502 54.840 -0.102 0.000 0.752 201 L CB -0.287 41.715 42.059 -0.096 0.000 0.906 201 L HN 0.212 nan 8.230 nan 0.000 0.436 202 I N -0.014 120.438 120.570 -0.197 0.000 2.208 202 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 202 I C 2.383 178.325 176.117 -0.293 0.000 1.097 202 I CA 1.444 62.575 61.300 -0.282 0.000 1.363 202 I CB -0.230 37.480 38.000 -0.483 0.000 1.051 202 I HN 0.284 nan 8.210 nan 0.000 0.413 203 E N 0.534 120.565 120.200 -0.282 0.000 2.150 203 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 203 E C 1.341 177.871 176.600 -0.117 0.000 0.985 203 E CA 0.783 57.062 56.400 -0.201 0.000 0.814 203 E CB -0.061 29.550 29.700 -0.148 0.000 0.752 203 E HN 0.451 nan 8.360 nan 0.000 0.466 204 N N -0.359 118.282 118.700 -0.098 0.000 2.383 204 N HA 0.017 4.755 4.740 -0.003 0.000 0.192 204 N C 0.475 175.949 175.510 -0.059 0.000 1.141 204 N CA 0.841 53.853 53.050 -0.063 0.000 0.851 204 N CB 1.402 39.861 38.487 -0.047 0.000 0.976 204 N HN 0.245 nan 8.380 nan 0.000 0.465 205 G N 0.031 108.786 108.800 -0.075 0.000 2.135 205 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.183 205 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.183 205 G C 0.045 174.913 174.900 -0.054 0.000 1.004 205 G CA -0.095 44.970 45.100 -0.059 0.000 0.677 205 G HN 0.481 nan 8.290 nan 0.000 0.512 206 A N 0.149 122.927 122.820 -0.070 0.000 2.409 206 A HA 0.592 4.910 4.320 -0.003 0.000 0.262 206 A C 1.017 178.574 177.584 -0.045 0.000 1.113 206 A CA 0.473 52.477 52.037 -0.055 0.000 0.790 206 A CB 0.348 19.309 19.000 -0.065 0.000 1.046 206 A HN 0.243 nan 8.150 nan 0.000 0.496 207 D N 1.713 122.099 120.400 -0.023 0.000 2.354 207 D HA 0.190 4.828 4.640 -0.003 0.000 0.209 207 D C 0.739 177.042 176.300 0.004 0.000 1.015 207 D CA 1.286 55.282 54.000 -0.007 0.000 0.867 207 D CB 0.636 41.437 40.800 0.001 0.000 0.933 207 D HN 0.709 nan 8.370 nan 0.000 0.520 208 G N 1.260 110.058 108.800 -0.002 0.000 2.702 208 G HA2 0.445 4.404 3.960 -0.003 0.000 0.296 208 G HA3 0.445 4.404 3.960 -0.003 0.000 0.296 208 G C -1.159 173.738 174.900 -0.005 0.000 1.463 208 G CA -0.671 44.433 45.100 0.007 0.000 0.890 208 G HN 0.018 nan 8.290 nan 0.000 0.534 209 I N -1.246 119.321 120.570 -0.005 0.000 2.433 209 I HA 0.699 4.868 4.170 -0.003 0.000 0.292 209 I C -0.785 175.331 176.117 -0.001 0.000 1.001 209 I CA -1.223 60.068 61.300 -0.014 0.000 1.119 209 I CB 1.900 39.879 38.000 -0.035 0.000 1.289 209 I HN 0.431 nan 8.210 nan 0.000 0.438 210 K N 4.956 125.357 120.400 0.001 0.000 2.213 210 K HA 0.640 4.959 4.320 -0.003 0.000 0.270 210 K C -1.270 175.336 176.600 0.011 0.000 1.002 210 K CA -0.549 55.746 56.287 0.013 0.000 0.868 210 K CB 1.711 34.221 32.500 0.017 0.000 1.093 210 K HN 0.623 nan 8.250 nan 0.000 0.454 211 V N 2.544 122.469 119.914 0.017 0.000 2.435 211 V HA 0.736 4.854 4.120 -0.003 0.000 0.290 211 V C 0.127 176.233 176.094 0.021 0.000 1.030 211 V CA -0.486 61.820 62.300 0.011 0.000 0.881 211 V CB 1.430 33.253 31.823 0.001 0.000 0.983 211 V HN 0.978 nan 8.190 nan 0.000 0.445 212 G N 5.459 114.269 108.800 0.016 0.000 2.225 212 G HA2 0.200 4.159 3.960 -0.003 0.000 0.184 212 G HA3 0.200 4.159 3.960 -0.003 0.000 0.184 212 G C -1.314 173.598 174.900 0.020 0.000 2.549 212 G CA -0.738 44.373 45.100 0.018 0.000 0.925 212 G HN 0.369 nan 8.290 nan 0.000 0.550 213 I N 2.308 122.885 120.570 0.011 0.000 2.405 213 I HA 0.679 4.848 4.170 -0.003 0.000 0.280 213 I C 1.174 177.288 176.117 -0.004 0.000 1.027 213 I CA 0.334 61.641 61.300 0.011 0.000 1.161 213 I CB 0.315 38.325 38.000 0.017 0.000 1.300 213 I HN 1.301 nan 8.210 nan 0.000 0.463 214 G N 8.177 116.976 108.800 -0.001 0.000 2.541 214 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.201 214 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.201 214 G C -1.333 173.568 174.900 0.001 0.000 1.026 214 G CA 0.012 45.108 45.100 -0.006 0.000 0.687 214 G HN 0.431 nan 8.290 nan 0.000 0.492 215 P HA 0.202 nan 4.420 nan 0.000 0.236 215 P C 1.394 178.717 177.300 0.038 0.000 1.177 215 P CA 1.239 64.357 63.100 0.030 0.000 0.773 215 P CB -0.347 31.385 31.700 0.053 0.000 0.878 216 G N 1.008 109.823 108.800 0.025 0.000 2.257 216 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.235 216 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.235 216 G C 1.233 176.138 174.900 0.008 0.000 1.225 216 G CA 0.329 45.438 45.100 0.015 0.000 0.878 216 G HN 0.189 nan 8.290 nan 0.000 0.505 217 S N 1.748 117.447 115.700 -0.001 0.000 2.359 217 S HA -0.174 4.294 4.470 -0.003 0.000 0.224 217 S C 1.781 176.377 174.600 -0.006 0.000 1.035 217 S CA 1.363 59.557 58.200 -0.009 0.000 1.018 217 S CB -0.390 62.797 63.200 -0.021 0.000 0.876 217 S HN 0.838 nan 8.310 nan 0.000 0.448 218 I N 0.923 121.487 120.570 -0.010 0.000 2.204 218 I HA 0.397 4.565 4.170 -0.003 0.000 0.285 218 I C 0.203 176.316 176.117 -0.007 0.000 1.112 218 I CA -0.984 60.311 61.300 -0.009 0.000 1.502 218 I CB -0.632 37.357 38.000 -0.019 0.000 1.499 218 I HN 0.122 nan 8.210 nan 0.000 0.661 219 C N 4.063 123.362 119.300 -0.002 0.000 2.644 219 C HA 0.485 4.943 4.460 -0.003 0.000 0.417 219 C C 1.751 176.740 174.990 -0.002 0.000 1.304 219 C CA 0.904 59.922 59.018 -0.001 0.000 2.035 219 C CB 0.211 27.952 27.740 0.002 0.000 2.673 219 C HN 0.912 nan 8.230 nan 0.000 0.602 220 T N 0.023 114.575 114.554 -0.003 0.000 3.100 220 T HA 0.023 4.371 4.350 -0.003 0.000 0.255 220 T C 1.323 176.020 174.700 -0.006 0.000 0.893 220 T CA 0.621 62.718 62.100 -0.004 0.000 0.882 220 T CB -0.443 68.423 68.868 -0.004 0.000 1.266 220 T HN 0.584 nan 8.240 nan 0.000 0.528 221 T N 2.195 116.744 114.554 -0.007 0.000 2.759 221 T HA -0.044 4.305 4.350 -0.003 0.000 0.269 221 T C 1.917 176.608 174.700 -0.015 0.000 1.042 221 T CA 1.434 63.527 62.100 -0.011 0.000 1.140 221 T CB -0.168 68.694 68.868 -0.010 0.000 0.864 221 T HN 0.315 nan 8.240 nan 0.000 0.455 222 R N 0.032 120.525 120.500 -0.012 0.000 2.148 222 R HA 0.130 4.468 4.340 -0.003 0.000 0.223 222 R C 2.058 178.351 176.300 -0.011 0.000 1.088 222 R CA 0.925 57.017 56.100 -0.013 0.000 0.985 222 R CB -0.131 30.164 30.300 -0.009 0.000 0.880 222 R HN 0.410 nan 8.270 nan 0.000 0.451 223 I N -1.190 119.375 120.570 -0.009 0.000 2.729 223 I HA -0.104 4.064 4.170 -0.003 0.000 0.256 223 I C 1.797 177.909 176.117 -0.008 0.000 1.115 223 I CA 0.240 61.536 61.300 -0.007 0.000 1.446 223 I CB 0.274 38.272 38.000 -0.004 0.000 1.176 223 I HN -0.074 nan 8.210 nan 0.000 0.446 224 V N 0.845 120.754 119.914 -0.009 0.000 2.379 224 V HA -0.133 3.986 4.120 -0.003 0.000 0.245 224 V C 2.330 178.416 176.094 -0.013 0.000 1.044 224 V CA 2.053 64.347 62.300 -0.009 0.000 1.036 224 V CB -0.652 31.166 31.823 -0.008 0.000 0.664 224 V HN 0.464 nan 8.190 nan 0.000 0.453 225 A N -1.108 121.701 122.820 -0.018 0.000 2.140 225 A HA 0.456 4.774 4.320 -0.003 0.000 0.209 225 A C 1.925 179.492 177.584 -0.027 0.000 1.181 225 A CA 0.953 52.975 52.037 -0.026 0.000 0.824 225 A CB 0.009 18.988 19.000 -0.035 0.000 0.879 225 A HN 1.211 nan 8.150 nan 0.000 0.480 226 G N -0.770 108.017 108.800 -0.023 0.000 2.198 226 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.260 226 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.260 226 G C 0.028 174.911 174.900 -0.028 0.000 1.025 226 G CA 0.393 45.480 45.100 -0.022 0.000 0.769 226 G HN 0.890 nan 8.290 nan 0.000 0.507 227 V N -0.415 119.478 119.914 -0.035 0.000 2.667 227 V HA 0.995 5.113 4.120 -0.003 0.000 0.308 227 V C 0.716 176.788 176.094 -0.037 0.000 1.048 227 V CA 0.429 62.702 62.300 -0.045 0.000 0.928 227 V CB 1.735 33.514 31.823 -0.072 0.000 1.004 227 V HN 1.693 nan 8.190 nan 0.000 0.444 228 G N 2.359 111.138 108.800 -0.035 0.000 2.347 228 G HA2 0.437 4.396 3.960 -0.003 0.000 0.303 228 G HA3 0.437 4.396 3.960 -0.003 0.000 0.303 228 G C -2.112 172.771 174.900 -0.028 0.000 1.481 228 G CA -0.454 44.629 45.100 -0.028 0.000 0.914 228 G HN 0.674 nan 8.290 nan 0.000 0.638 229 V N 1.432 121.327 119.914 -0.032 0.000 2.623 229 V HA 0.545 4.664 4.120 -0.003 0.000 0.304 229 V C -2.197 173.857 176.094 -0.065 0.000 1.054 229 V CA -1.361 60.914 62.300 -0.041 0.000 0.882 229 V CB 2.294 34.097 31.823 -0.033 0.000 1.002 229 V HN 0.678 nan 8.190 nan 0.000 0.424 230 P HA 0.060 nan 4.420 nan 0.000 0.265 230 P C 0.747 177.929 177.300 -0.195 0.000 1.187 230 P CA 0.086 63.108 63.100 -0.130 0.000 0.766 230 P CB 0.587 32.215 31.700 -0.119 0.000 0.820 231 Q N 1.965 121.579 119.800 -0.310 0.000 2.077 231 Q HA -0.159 4.179 4.340 -0.003 0.000 0.206 231 Q C 1.820 177.581 176.000 -0.399 0.000 0.989 231 Q CA 1.697 57.255 55.803 -0.410 0.000 0.853 231 Q CB -0.434 27.853 28.738 -0.751 0.000 0.907 231 Q HN 0.459 nan 8.270 nan 0.000 0.418 232 I N 0.521 120.798 120.570 -0.489 0.000 2.163 232 I HA -0.245 3.924 4.170 -0.003 0.000 0.243 232 I C 2.250 178.255 176.117 -0.186 0.000 1.085 232 I CA 1.556 62.655 61.300 -0.336 0.000 1.347 232 I CB -1.693 36.084 38.000 -0.373 0.000 1.044 232 I HN 0.192 nan 8.210 nan 0.000 0.408 233 T N 1.363 115.824 114.554 -0.155 0.000 2.746 233 T HA -0.112 4.236 4.350 -0.003 0.000 0.267 233 T C 2.058 176.715 174.700 -0.072 0.000 1.039 233 T CA 1.572 63.623 62.100 -0.082 0.000 1.142 233 T CB -0.370 68.460 68.868 -0.065 0.000 0.866 233 T HN 0.460 nan 8.240 nan 0.000 0.444 234 A N 1.085 123.850 122.820 -0.092 0.000 1.908 234 A HA -0.042 4.276 4.320 -0.003 0.000 0.218 234 A C 2.275 179.823 177.584 -0.059 0.000 1.181 234 A CA 1.302 53.298 52.037 -0.069 0.000 0.627 234 A CB -0.778 18.179 19.000 -0.072 0.000 0.818 234 A HN 0.540 nan 8.150 nan 0.000 0.445 235 I N -0.689 119.839 120.570 -0.071 0.000 2.252 235 I HA -0.236 3.933 4.170 -0.003 0.000 0.245 235 I C 2.485 178.569 176.117 -0.054 0.000 1.102 235 I CA 1.500 62.770 61.300 -0.050 0.000 1.385 235 I CB -0.471 37.512 38.000 -0.029 0.000 1.064 235 I HN 0.390 nan 8.210 nan 0.000 0.414 236 E N 1.100 121.272 120.200 -0.046 0.000 2.058 236 E HA -0.262 4.087 4.350 -0.003 0.000 0.194 236 E C 2.195 178.772 176.600 -0.038 0.000 0.997 236 E CA 1.445 57.826 56.400 -0.030 0.000 0.801 236 E CB -0.032 29.671 29.700 0.004 0.000 0.746 236 E HN 0.427 nan 8.360 nan 0.000 0.450 237 K N 0.016 120.395 120.400 -0.035 0.000 2.026 237 K HA -0.123 4.195 4.320 -0.003 0.000 0.208 237 K C 2.306 178.883 176.600 -0.038 0.000 1.048 237 K CA 1.435 57.704 56.287 -0.031 0.000 0.929 237 K CB -0.197 32.287 32.500 -0.026 0.000 0.713 237 K HN 0.209 nan 8.250 nan 0.000 0.439 238 C N 0.546 119.819 119.300 -0.045 0.000 2.450 238 C HA 0.002 4.460 4.460 -0.003 0.000 0.279 238 C C 2.791 177.746 174.990 -0.059 0.000 1.335 238 C CA 0.573 59.562 59.018 -0.048 0.000 1.749 238 C CB -0.588 27.124 27.740 -0.046 0.000 1.963 238 C HN 0.431 nan 8.230 nan 0.000 0.501 239 S N 1.639 117.287 115.700 -0.088 0.000 2.402 239 S HA -0.136 4.333 4.470 -0.003 0.000 0.229 239 S C 2.065 176.588 174.600 -0.129 0.000 1.021 239 S CA 1.581 59.693 58.200 -0.148 0.000 0.974 239 S CB -0.371 62.700 63.200 -0.215 0.000 0.800 239 S HN 0.866 nan 8.310 nan 0.000 0.484 240 S N 1.036 116.685 115.700 -0.086 0.000 2.442 240 S HA -0.016 4.452 4.470 -0.003 0.000 0.236 240 S C 1.648 176.221 174.600 -0.045 0.000 1.007 240 S CA 0.825 58.984 58.200 -0.068 0.000 0.965 240 S CB -0.402 62.770 63.200 -0.046 0.000 0.773 240 S HN 0.317 nan 8.310 nan 0.000 0.504 241 V N 1.521 121.428 119.914 -0.011 0.000 2.521 241 V HA 0.232 4.350 4.120 -0.003 0.000 0.239 241 V C 2.999 179.182 176.094 0.149 0.000 1.053 241 V CA 1.035 63.378 62.300 0.070 0.000 1.073 241 V CB -1.198 30.677 31.823 0.087 0.000 0.746 241 V HN 0.566 nan 8.190 nan 0.000 0.476 242 A N 1.126 123.995 122.820 0.082 0.000 1.930 242 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 242 A C 2.484 180.110 177.584 0.071 0.000 1.175 242 A CA 2.182 54.283 52.037 0.107 0.000 0.627 242 A CB -0.674 18.331 19.000 0.009 0.000 0.815 242 A HN 0.663 nan 8.150 nan 0.000 0.443 243 S N -0.182 115.484 115.700 -0.057 0.000 2.428 243 S HA -0.106 4.362 4.470 -0.003 0.000 0.230 243 S C 1.716 176.270 174.600 -0.076 0.000 1.014 243 S CA 1.294 59.431 58.200 -0.105 0.000 0.957 243 S CB -0.308 62.758 63.200 -0.224 0.000 0.784 243 S HN 0.584 nan 8.310 nan 0.000 0.499 244 K N 0.075 120.395 120.400 -0.134 0.000 2.280 244 K HA 0.080 4.398 4.320 -0.003 0.000 0.202 244 K C 0.748 177.114 176.600 -0.389 0.000 1.047 244 K CA 1.208 57.320 56.287 -0.292 0.000 0.942 244 K CB -0.230 32.003 32.500 -0.445 0.000 0.739 244 K HN 0.475 nan 8.250 nan 0.000 0.457 245 F N -0.640 119.297 119.950 -0.023 0.000 2.721 245 F HA 0.233 4.758 4.527 -0.004 0.000 0.301 245 F C 1.289 177.089 175.800 -0.000 0.000 1.096 245 F CA 0.142 58.135 58.000 -0.011 0.000 1.308 245 F CB 0.747 39.737 39.000 -0.016 0.000 1.086 245 F HN 0.065 nan 8.300 nan 0.000 0.587 246 G N 1.427 110.308 108.800 0.135 0.000 2.198 246 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.260 246 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.260 246 G C 0.062 175.033 174.900 0.118 0.000 1.025 246 G CA -0.187 44.980 45.100 0.112 0.000 0.769 246 G HN 0.158 nan 8.290 nan 0.000 0.507 247 I N 0.955 121.595 120.570 0.118 0.000 2.325 247 I HA 0.275 4.443 4.170 -0.003 0.000 0.291 247 I C -1.752 174.402 176.117 0.062 0.000 1.019 247 I CA -2.738 58.611 61.300 0.081 0.000 1.302 247 I CB 0.850 38.883 38.000 0.055 0.000 1.401 247 I HN -0.130 nan 8.210 nan 0.000 0.485 248 P HA 0.245 nan 4.420 nan 0.000 0.269 248 P C -0.425 176.910 177.300 0.059 0.000 1.209 248 P CA 0.032 63.191 63.100 0.099 0.000 0.776 248 P CB 0.762 32.526 31.700 0.107 0.000 0.876 249 I N 2.943 123.551 120.570 0.064 0.000 2.404 249 I HA 0.294 4.463 4.170 -0.003 0.000 0.293 249 I C -0.169 175.990 176.117 0.071 0.000 0.992 249 I CA -0.776 60.548 61.300 0.040 0.000 1.149 249 I CB 1.257 39.256 38.000 -0.002 0.000 1.315 249 I HN 0.123 nan 8.210 nan 0.000 0.446 250 I N 6.136 126.739 120.570 0.054 0.000 2.312 250 I HA 0.360 4.528 4.170 -0.003 0.000 0.290 250 I C 0.477 176.632 176.117 0.063 0.000 1.008 250 I CA -0.035 61.302 61.300 0.061 0.000 1.226 250 I CB 1.471 39.499 38.000 0.047 0.000 1.371 250 I HN 0.538 nan 8.210 nan 0.000 0.468 251 A N 4.528 127.400 122.820 0.086 0.000 2.350 251 A HA 0.407 4.725 4.320 -0.003 0.000 0.293 251 A C -0.411 177.235 177.584 0.102 0.000 1.231 251 A CA -0.229 51.873 52.037 0.108 0.000 0.883 251 A CB -0.119 18.983 19.000 0.170 0.000 1.133 251 A HN 0.638 nan 8.150 nan 0.000 0.533 252 D N 2.135 122.586 120.400 0.086 0.000 2.344 252 D HA 0.539 5.178 4.640 -0.003 0.000 0.239 252 D C 0.402 176.752 176.300 0.083 0.000 1.064 252 D CA 1.239 55.280 54.000 0.068 0.000 0.829 252 D CB 1.053 41.880 40.800 0.045 0.000 1.129 252 D HN 1.259 nan 8.370 nan 0.000 0.506 253 G N 1.829 110.677 108.800 0.079 0.000 2.705 253 G HA2 0.389 4.347 3.960 -0.003 0.000 0.686 253 G HA3 0.389 4.347 3.960 -0.003 0.000 0.686 253 G C 0.737 175.737 174.900 0.166 0.000 1.285 253 G CA 0.030 45.179 45.100 0.080 0.000 0.800 253 G HN 1.489 nan 8.290 nan 0.000 0.611 254 G N -0.837 108.039 108.800 0.127 0.000 2.195 254 G HA2 -0.111 3.848 3.960 -0.003 0.000 0.246 254 G HA3 -0.111 3.848 3.960 -0.003 0.000 0.246 254 G C 0.572 175.526 174.900 0.090 0.000 0.984 254 G CA 0.515 45.744 45.100 0.215 0.000 0.633 254 G HN 1.705 nan 8.290 nan 0.000 0.525 255 I N 1.317 121.828 120.570 -0.099 0.000 2.517 255 I HA 0.253 4.421 4.170 -0.003 0.000 0.285 255 I C 1.514 177.475 176.117 -0.260 0.000 1.106 255 I CA 0.435 61.541 61.300 -0.323 0.000 1.402 255 I CB 0.723 38.563 38.000 -0.267 0.000 1.399 255 I HN 0.237 nan 8.210 nan 0.000 0.535 256 R N 4.481 124.769 120.500 -0.353 0.000 2.191 256 R HA 0.199 4.537 4.340 -0.003 0.000 0.196 256 R C -0.380 175.489 176.300 -0.719 0.000 0.991 256 R CA 0.404 56.158 56.100 -0.576 0.000 1.075 256 R CB 0.460 30.284 30.300 -0.793 0.000 1.040 256 R HN 0.469 nan 8.270 nan 0.000 0.526 257 Y N -0.886 119.344 120.300 -0.117 0.000 2.633 257 Y HA 0.135 4.681 4.550 -0.007 0.000 0.339 257 Y C 1.482 177.313 175.900 -0.116 0.000 1.045 257 Y CA -0.913 57.131 58.100 -0.093 0.000 1.098 257 Y CB 1.521 39.940 38.460 -0.069 0.000 1.296 257 Y HN -0.121 nan 8.280 nan 0.000 0.494 258 S N -0.901 114.856 115.700 0.095 0.000 2.440 258 S HA -0.150 4.318 4.470 -0.003 0.000 0.238 258 S C 1.831 176.429 174.600 -0.004 0.000 1.010 258 S CA 1.161 59.370 58.200 0.015 0.000 0.972 258 S CB -0.899 62.311 63.200 0.017 0.000 0.774 258 S HN 1.001 nan 8.310 nan 0.000 0.501 259 G N 1.813 110.626 108.800 0.022 0.000 2.422 259 G HA2 -0.131 3.828 3.960 -0.003 0.000 0.218 259 G HA3 -0.131 3.828 3.960 -0.003 0.000 0.218 259 G C 1.079 175.953 174.900 -0.043 0.000 1.140 259 G CA 0.820 45.919 45.100 -0.001 0.000 0.775 259 G HN 0.496 nan 8.290 nan 0.000 0.545 260 D N 0.709 121.030 120.400 -0.133 0.000 2.178 260 D HA -0.056 4.582 4.640 -0.003 0.000 0.202 260 D C 2.478 178.556 176.300 -0.370 0.000 0.974 260 D CA 0.365 54.110 54.000 -0.424 0.000 0.841 260 D CB -0.071 40.240 40.800 -0.815 0.000 0.953 260 D HN 0.389 nan 8.370 nan 0.000 0.478 261 I N 0.943 121.392 120.570 -0.201 0.000 2.226 261 I HA -0.154 4.014 4.170 -0.003 0.000 0.245 261 I C 2.570 178.681 176.117 -0.009 0.000 1.100 261 I CA 1.343 62.586 61.300 -0.095 0.000 1.374 261 I CB -0.439 37.522 38.000 -0.064 0.000 1.057 261 I HN 0.008 nan 8.210 nan 0.000 0.413 262 G N 0.929 109.729 108.800 0.000 0.000 2.402 262 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.216 262 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.216 262 G C 1.730 176.683 174.900 0.089 0.000 1.162 262 G CA 0.550 45.676 45.100 0.043 0.000 0.777 262 G HN 0.317 nan 8.290 nan 0.000 0.539 263 K N 0.657 121.115 120.400 0.097 0.000 2.026 263 K HA 0.097 4.415 4.320 -0.003 0.000 0.208 263 K C 2.947 179.678 176.600 0.218 0.000 1.048 263 K CA 1.034 57.416 56.287 0.159 0.000 0.929 263 K CB -0.249 32.381 32.500 0.217 0.000 0.713 263 K HN 0.244 nan 8.250 nan 0.000 0.439 264 A N 1.475 124.470 122.820 0.292 0.000 1.902 264 A HA -0.141 4.178 4.320 -0.003 0.000 0.217 264 A C 2.160 179.882 177.584 0.229 0.000 1.181 264 A CA 1.336 53.562 52.037 0.316 0.000 0.623 264 A CB -0.693 18.511 19.000 0.341 0.000 0.818 264 A HN 0.148 nan 8.150 nan 0.000 0.443 265 L N -0.913 120.436 121.223 0.209 0.000 2.027 265 L HA -0.157 4.182 4.340 -0.003 0.000 0.206 265 L C 3.071 180.162 176.870 0.368 0.000 1.074 265 L CA 1.058 56.060 54.840 0.269 0.000 0.745 265 L CB -0.614 41.537 42.059 0.153 0.000 0.898 265 L HN 0.423 nan 8.230 nan 0.000 0.433 266 A N -0.669 122.307 122.820 0.260 0.000 2.076 266 A HA -0.122 4.196 4.320 -0.003 0.000 0.220 266 A C 2.202 179.972 177.584 0.309 0.000 1.160 266 A CA 1.480 53.686 52.037 0.281 0.000 0.653 266 A CB -0.552 18.566 19.000 0.197 0.000 0.801 266 A HN 0.255 nan 8.150 nan 0.000 0.455 267 V N -1.943 118.111 119.914 0.233 0.000 3.354 267 V HA 0.306 4.424 4.120 -0.003 0.000 0.258 267 V C 1.729 177.846 176.094 0.038 0.000 1.159 267 V CA 1.380 63.767 62.300 0.146 0.000 1.125 267 V CB 0.311 32.181 31.823 0.079 0.000 0.774 267 V HN 0.865 nan 8.190 nan 0.000 0.464 268 G N -0.888 107.927 108.800 0.026 0.000 3.254 268 G HA2 0.071 4.030 3.960 -0.003 0.000 0.219 268 G HA3 0.071 4.030 3.960 -0.003 0.000 0.219 268 G C 0.311 175.084 174.900 -0.212 0.000 0.964 268 G CA 0.022 44.903 45.100 -0.365 0.000 0.823 268 G HN 0.659 nan 8.290 nan 0.000 0.579 269 A N 0.626 123.535 122.820 0.148 0.000 2.386 269 A HA 0.747 5.065 4.320 -0.003 0.000 0.248 269 A C 1.383 179.246 177.584 0.464 0.000 1.082 269 A CA 1.074 53.239 52.037 0.213 0.000 0.789 269 A CB 0.809 19.915 19.000 0.177 0.000 1.025 269 A HN 0.628 nan 8.150 nan 0.000 0.490 270 S N -0.432 115.489 115.700 0.368 0.000 2.475 270 S HA 0.151 4.619 4.470 -0.003 0.000 0.224 270 S C 0.789 175.500 174.600 0.185 0.000 1.042 270 S CA 0.674 59.099 58.200 0.375 0.000 0.935 270 S CB -0.108 63.289 63.200 0.327 0.000 0.801 270 S HN 1.140 nan 8.310 nan 0.000 0.509 271 S N -0.209 115.577 115.700 0.144 0.000 2.651 271 S HA 0.777 5.246 4.470 -0.003 0.000 0.279 271 S C -1.210 173.440 174.600 0.084 0.000 1.148 271 S CA -0.754 57.500 58.200 0.090 0.000 0.837 271 S CB 1.902 65.141 63.200 0.066 0.000 1.138 271 S HN -0.069 nan 8.310 nan 0.000 0.478 272 V N 1.704 121.652 119.914 0.056 0.000 2.638 272 V HA 0.531 4.649 4.120 -0.003 0.000 0.306 272 V C -0.682 175.429 176.094 0.028 0.000 1.052 272 V CA -0.575 61.753 62.300 0.047 0.000 0.885 272 V CB 1.804 33.643 31.823 0.026 0.000 0.999 272 V HN 0.991 nan 8.190 nan 0.000 0.424 273 M N 6.935 126.554 119.600 0.031 0.000 2.209 273 M HA 0.687 5.165 4.480 -0.003 0.000 0.355 273 M C -1.036 175.267 176.300 0.005 0.000 1.171 273 M CA -0.462 54.849 55.300 0.019 0.000 1.069 273 M CB 0.921 33.537 32.600 0.026 0.000 1.622 273 M HN 0.725 nan 8.290 nan 0.000 0.459 274 I N 1.491 122.056 120.570 -0.008 0.000 2.545 274 I HA 0.751 4.920 4.170 -0.003 0.000 0.292 274 I C 0.019 176.122 176.117 -0.023 0.000 1.040 274 I CA -0.711 60.574 61.300 -0.025 0.000 1.068 274 I CB 1.940 39.916 38.000 -0.040 0.000 1.251 274 I HN 0.749 nan 8.210 nan 0.000 0.424 275 G N 2.798 111.580 108.800 -0.030 0.000 2.797 275 G HA2 -0.021 3.937 3.960 -0.003 0.000 0.211 275 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.211 275 G C 1.280 176.158 174.900 -0.037 0.000 1.236 275 G CA 0.780 45.860 45.100 -0.032 0.000 0.833 275 G HN 0.691 nan 8.290 nan 0.000 0.624 276 S N 0.863 116.538 115.700 -0.041 0.000 2.382 276 S HA -0.077 4.391 4.470 -0.003 0.000 0.228 276 S C 2.306 176.881 174.600 -0.041 0.000 1.027 276 S CA 1.262 59.440 58.200 -0.037 0.000 0.991 276 S CB -0.319 62.856 63.200 -0.042 0.000 0.823 276 S HN 0.068 nan 8.310 nan 0.000 0.469 277 I N 1.755 122.289 120.570 -0.060 0.000 2.264 277 I HA -0.065 4.104 4.170 -0.003 0.000 0.248 277 I C 2.186 178.275 176.117 -0.048 0.000 1.111 277 I CA 1.240 62.502 61.300 -0.064 0.000 1.382 277 I CB -0.385 37.570 38.000 -0.076 0.000 1.060 277 I HN 0.340 nan 8.210 nan 0.000 0.418 278 L N -0.626 120.574 121.223 -0.037 0.000 2.513 278 L HA 0.262 4.601 4.340 -0.003 0.000 0.222 278 L C 1.230 178.091 176.870 -0.014 0.000 1.096 278 L CA -0.217 54.605 54.840 -0.029 0.000 0.857 278 L CB -0.340 41.706 42.059 -0.022 0.000 1.026 278 L HN 0.064 nan 8.230 nan 0.000 0.469 279 A N 0.411 123.229 122.820 -0.002 0.000 2.522 279 A HA 0.404 4.722 4.320 -0.003 0.000 0.256 279 A C 1.293 178.914 177.584 0.061 0.000 1.086 279 A CA 0.833 52.895 52.037 0.043 0.000 0.763 279 A CB -0.311 18.710 19.000 0.036 0.000 1.024 279 A HN 0.557 nan 8.150 nan 0.000 0.502 280 G N 1.982 110.841 108.800 0.099 0.000 2.213 280 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.226 280 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.226 280 G C 0.595 175.472 174.900 -0.038 0.000 0.992 280 G CA 0.656 45.799 45.100 0.072 0.000 0.632 280 G HN 1.906 nan 8.290 nan 0.000 0.511 281 T N -0.852 113.658 114.554 -0.074 0.000 2.856 281 T HA 0.497 4.845 4.350 -0.003 0.000 0.306 281 T C 1.189 175.866 174.700 -0.039 0.000 1.062 281 T CA 0.761 62.769 62.100 -0.153 0.000 1.083 281 T CB 1.797 70.606 68.868 -0.100 0.000 0.984 281 T HN 0.266 nan 8.240 nan 0.000 0.542 282 E N 0.672 120.857 120.200 -0.024 0.000 2.130 282 E HA -0.204 4.144 4.350 -0.003 0.000 0.196 282 E C 1.730 178.363 176.600 0.056 0.000 0.998 282 E CA 1.706 58.186 56.400 0.134 0.000 0.806 282 E CB -0.322 29.455 29.700 0.129 0.000 0.738 282 E HN 0.810 nan 8.360 nan 0.000 0.459 283 E N 0.058 120.263 120.200 0.008 0.000 2.427 283 E HA 0.034 4.382 4.350 -0.003 0.000 0.196 283 E C 0.268 176.860 176.600 -0.014 0.000 1.028 283 E CA 0.559 56.948 56.400 -0.017 0.000 0.864 283 E CB 0.071 29.753 29.700 -0.029 0.000 0.813 283 E HN 0.283 nan 8.360 nan 0.000 0.514 284 S N 0.924 116.635 115.700 0.018 0.000 2.585 284 S HA 0.205 4.673 4.470 -0.003 0.000 0.273 284 S C -2.381 172.258 174.600 0.064 0.000 1.339 284 S CA -1.378 56.850 58.200 0.047 0.000 1.028 284 S CB 0.817 64.067 63.200 0.083 0.000 0.906 284 S HN -0.182 nan 8.310 nan 0.000 0.528 285 P HA 0.365 nan 4.420 nan 0.000 0.237 285 P C 0.045 177.433 177.300 0.148 0.000 1.788 285 P CA 0.003 63.158 63.100 0.093 0.000 1.061 285 P CB -0.019 31.744 31.700 0.105 0.000 1.967 286 G N 0.451 109.275 108.800 0.039 0.000 2.866 286 G HA2 0.529 4.487 3.960 -0.003 0.000 0.289 286 G HA3 0.529 4.487 3.960 -0.003 0.000 0.289 286 G C -1.514 173.219 174.900 -0.280 0.000 1.396 286 G CA -0.571 44.423 45.100 -0.175 0.000 0.848 286 G HN 0.116 nan 8.290 nan 0.000 0.515 287 E N 0.024 119.886 120.200 -0.563 0.000 2.238 287 E HA 0.311 4.659 4.350 -0.003 0.000 0.267 287 E C -0.583 175.787 176.600 -0.384 0.000 0.887 287 E CA -0.707 55.402 56.400 -0.486 0.000 0.769 287 E CB 2.514 31.866 29.700 -0.580 0.000 1.187 287 E HN 0.248 nan 8.360 nan 0.000 0.416 288 K N 1.744 122.050 120.400 -0.157 0.000 2.355 288 K HA 0.130 4.448 4.320 -0.003 0.000 0.270 288 K C -0.174 176.481 176.600 0.091 0.000 1.003 288 K CA 0.432 56.672 56.287 -0.078 0.000 0.957 288 K CB 0.733 33.126 32.500 -0.178 0.000 0.939 288 K HN 0.438 nan 8.250 nan 0.000 0.482 289 E N 2.247 122.519 120.200 0.121 0.000 2.390 289 E HA 0.303 4.652 4.350 -0.003 0.000 0.277 289 E C -1.937 174.737 176.600 0.124 0.000 0.939 289 E CA -0.893 55.605 56.400 0.163 0.000 0.769 289 E CB 1.558 31.405 29.700 0.245 0.000 1.251 289 E HN 0.211 nan 8.360 nan 0.000 0.450 290 L N 4.167 125.442 121.223 0.087 0.000 2.343 290 L HA 0.510 4.848 4.340 -0.003 0.000 0.278 290 L C -1.579 175.351 176.870 0.101 0.000 0.996 290 L CA -0.313 54.582 54.840 0.091 0.000 0.831 290 L CB 1.254 43.334 42.059 0.034 0.000 1.232 290 L HN 0.453 nan 8.230 nan 0.000 0.413 291 I N 6.244 126.927 120.570 0.188 0.000 2.466 291 I HA 0.689 4.858 4.170 -0.003 0.000 0.279 291 I C 0.838 177.043 176.117 0.147 0.000 1.033 291 I CA 0.229 61.607 61.300 0.131 0.000 1.123 291 I CB 1.062 39.094 38.000 0.053 0.000 1.237 291 I HN 0.809 nan 8.210 nan 0.000 0.460 292 G N 4.666 113.513 108.800 0.077 0.000 2.561 292 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.289 292 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.289 292 G C 0.852 175.786 174.900 0.057 0.000 1.169 292 G CA 0.544 45.681 45.100 0.061 0.000 0.980 292 G HN 0.453 nan 8.290 nan 0.000 0.550 293 D N 1.022 121.454 120.400 0.054 0.000 2.144 293 D HA 0.064 4.702 4.640 -0.003 0.000 0.200 293 D C 1.549 177.862 176.300 0.021 0.000 0.978 293 D CA 1.672 55.691 54.000 0.032 0.000 0.833 293 D CB -0.281 40.534 40.800 0.026 0.000 0.961 293 D HN 0.433 nan 8.370 nan 0.000 0.470 294 T N 0.630 115.206 114.554 0.037 0.000 2.882 294 T HA 0.370 4.718 4.350 -0.003 0.000 0.287 294 T C 0.219 174.868 174.700 -0.085 0.000 0.992 294 T CA -0.639 61.417 62.100 -0.072 0.000 1.076 294 T CB 2.667 71.424 68.868 -0.185 0.000 0.961 294 T HN -0.306 nan 8.240 nan 0.000 0.490 295 V N 3.380 123.190 119.914 -0.172 0.000 2.439 295 V HA 0.420 4.539 4.120 -0.003 0.000 0.282 295 V C -0.872 175.082 176.094 -0.234 0.000 1.039 295 V CA -0.560 61.669 62.300 -0.118 0.000 0.913 295 V CB 0.251 31.984 31.823 -0.151 0.000 0.983 295 V HN 0.763 nan 8.190 nan 0.000 0.460 296 Y N 2.470 122.794 120.300 0.039 0.000 2.630 296 Y HA 0.606 5.154 4.550 -0.004 0.000 0.337 296 Y C 0.186 176.105 175.900 0.031 0.000 1.051 296 Y CA -1.096 57.039 58.100 0.059 0.000 1.121 296 Y CB 1.864 40.353 38.460 0.048 0.000 1.299 296 Y HN 0.383 nan 8.280 nan 0.000 0.498 297 K N 1.952 122.451 120.400 0.164 0.000 2.535 297 K HA 0.300 4.618 4.320 -0.003 0.000 0.253 297 K C -1.682 174.681 176.600 -0.395 0.000 0.953 297 K CA -0.595 55.634 56.287 -0.097 0.000 0.863 297 K CB 0.759 33.209 32.500 -0.083 0.000 1.111 297 K HN 0.603 nan 8.250 nan 0.000 0.431 298 Y N 1.652 121.696 120.300 -0.426 0.000 2.432 298 Y HA 0.557 5.105 4.550 -0.003 0.000 0.322 298 Y C -0.888 174.619 175.900 -0.655 0.000 1.246 298 Y CA -0.712 57.102 58.100 -0.475 0.000 1.268 298 Y CB 0.532 38.887 38.460 -0.175 0.000 1.276 298 Y HN 0.334 nan 8.280 nan 0.000 0.499 334 R N 0.838 121.504 120.500 0.277 0.000 2.561 334 R HA 0.727 5.065 4.340 -0.003 0.000 0.266 334 R C -2.076 174.379 176.300 0.258 0.000 1.091 334 R CA -0.645 55.576 56.100 0.202 0.000 0.927 334 R CB 2.514 32.844 30.300 0.050 0.000 1.240 334 R HN 0.802 nan 8.270 nan 0.000 0.449 335 V N 3.044 123.140 119.914 0.304 0.000 3.147 335 V HA 0.426 4.545 4.120 -0.003 0.000 0.306 335 V C -1.040 175.236 176.094 0.304 0.000 1.209 335 V CA -0.955 61.521 62.300 0.294 0.000 1.023 335 V CB 2.321 34.281 31.823 0.230 0.000 1.059 335 V HN 0.777 nan 8.190 nan 0.000 0.435 336 K N 2.896 123.403 120.400 0.178 0.000 2.401 336 K HA 0.131 4.450 4.320 -0.003 0.000 0.278 336 K C -0.895 175.703 176.600 -0.003 0.000 1.018 336 K CA -0.157 56.086 56.287 -0.073 0.000 0.981 336 K CB 0.350 32.773 32.500 -0.129 0.000 0.933 336 K HN 0.683 nan 8.250 nan 0.000 0.477 337 Y N 3.713 123.917 120.300 -0.160 0.000 2.620 337 Y HA -0.061 4.488 4.550 -0.002 0.000 0.330 337 Y C 0.457 176.311 175.900 -0.076 0.000 1.186 337 Y CA 0.925 58.969 58.100 -0.093 0.000 1.467 337 Y CB 0.737 39.138 38.460 -0.099 0.000 1.262 337 Y HN 0.616 nan 8.280 nan 0.000 0.550 338 K N 4.383 124.405 120.400 -0.629 0.000 2.373 338 K HA 0.328 4.647 4.320 -0.003 0.000 0.200 338 K C 0.764 177.002 176.600 -0.603 0.000 1.054 338 K CA 0.417 56.429 56.287 -0.459 0.000 1.065 338 K CB 0.448 32.795 32.500 -0.254 0.000 0.886 338 K HN 1.049 nan 8.250 nan 0.000 0.546 339 G N 1.925 109.979 108.800 -1.243 0.000 2.545 339 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.216 339 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.216 339 G C -0.942 173.747 174.900 -0.351 0.000 1.314 339 G CA -0.671 44.004 45.100 -0.709 0.000 0.906 339 G HN 0.175 nan 8.290 nan 0.000 0.563 340 E N 0.533 120.649 120.200 -0.140 0.000 2.413 340 E HA 0.400 4.749 4.350 -0.003 0.000 0.263 340 E C 1.846 178.394 176.600 -0.086 0.000 1.015 340 E CA 0.654 57.009 56.400 -0.076 0.000 0.916 340 E CB 0.721 30.396 29.700 -0.041 0.000 0.947 340 E HN 0.636 nan 8.360 nan 0.000 0.440 341 M N 1.678 121.244 119.600 -0.058 0.000 2.319 341 M HA -0.011 4.468 4.480 -0.003 0.000 0.265 341 M C 1.564 177.853 176.300 -0.018 0.000 1.068 341 M CA 1.356 56.630 55.300 -0.044 0.000 1.118 341 M CB 0.005 32.586 32.600 -0.031 0.000 1.395 341 M HN 0.498 nan 8.290 nan 0.000 0.435 342 E N 1.153 121.346 120.200 -0.012 0.000 2.077 342 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 342 E C 2.166 178.786 176.600 0.033 0.000 0.989 342 E CA 1.584 57.992 56.400 0.012 0.000 0.800 342 E CB -0.254 29.442 29.700 -0.006 0.000 0.746 342 E HN 0.705 nan 8.360 nan 0.000 0.452 343 G N 0.388 109.183 108.800 -0.008 0.000 2.422 343 G HA2 -0.207 3.752 3.960 -0.003 0.000 0.218 343 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.218 343 G C 1.644 176.575 174.900 0.051 0.000 1.146 343 G CA 0.888 45.990 45.100 0.002 0.000 0.769 343 G HN 0.207 nan 8.290 nan 0.000 0.547 344 V N 0.525 120.447 119.914 0.014 0.000 2.307 344 V HA -0.142 3.977 4.120 -0.003 0.000 0.245 344 V C 2.978 179.091 176.094 0.032 0.000 1.045 344 V CA 1.406 63.712 62.300 0.009 0.000 1.024 344 V CB -0.402 31.404 31.823 -0.028 0.000 0.651 344 V HN 0.239 nan 8.190 nan 0.000 0.449 345 V N -1.077 118.862 119.914 0.041 0.000 2.427 345 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 345 V C 2.209 178.343 176.094 0.066 0.000 1.051 345 V CA 2.081 64.404 62.300 0.039 0.000 1.048 345 V CB -0.796 31.047 31.823 0.033 0.000 0.666 345 V HN 0.611 nan 8.190 nan 0.000 0.456 346 Y N 0.738 121.026 120.300 -0.020 0.000 2.165 346 Y HA -0.289 4.259 4.550 -0.003 0.000 0.286 346 Y C 2.823 178.715 175.900 -0.013 0.000 1.155 346 Y CA 2.324 60.414 58.100 -0.017 0.000 1.164 346 Y CB -0.135 38.315 38.460 -0.017 0.000 0.978 346 Y HN 0.185 nan 8.280 nan 0.000 0.513 347 Q N 0.431 120.307 119.800 0.128 0.000 2.079 347 Q HA -0.161 4.177 4.340 -0.003 0.000 0.200 347 Q C 2.219 178.210 176.000 -0.015 0.000 0.974 347 Q CA 1.835 57.670 55.803 0.054 0.000 0.840 347 Q CB -0.356 28.429 28.738 0.078 0.000 0.898 347 Q HN 0.649 nan 8.270 nan 0.000 0.430 348 L N -0.221 120.994 121.223 -0.014 0.000 2.046 348 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 348 L C 2.576 179.410 176.870 -0.059 0.000 1.077 348 L CA 0.844 55.666 54.840 -0.029 0.000 0.747 348 L CB -0.585 41.459 42.059 -0.026 0.000 0.896 348 L HN 0.015 nan 8.230 nan 0.000 0.432 349 V N 0.330 120.188 119.914 -0.094 0.000 2.261 349 V HA -0.208 3.910 4.120 -0.003 0.000 0.246 349 V C 2.671 178.668 176.094 -0.162 0.000 1.047 349 V CA 2.081 64.303 62.300 -0.130 0.000 1.015 349 V CB -1.286 30.439 31.823 -0.163 0.000 0.642 349 V HN 0.561 nan 8.190 nan 0.000 0.446 350 G N 0.054 108.713 108.800 -0.235 0.000 2.476 350 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.218 350 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.218 350 G C 1.648 176.491 174.900 -0.095 0.000 1.164 350 G CA 1.084 46.061 45.100 -0.204 0.000 0.768 350 G HN 0.601 nan 8.290 nan 0.000 0.560 351 G N 0.624 109.389 108.800 -0.058 0.000 2.440 351 G HA2 -0.151 3.808 3.960 -0.003 0.000 0.218 351 G HA3 -0.151 3.808 3.960 -0.003 0.000 0.218 351 G C 1.754 176.651 174.900 -0.005 0.000 1.154 351 G CA 1.111 46.203 45.100 -0.014 0.000 0.767 351 G HN 0.435 nan 8.290 nan 0.000 0.552 352 L N 0.636 121.842 121.223 -0.028 0.000 2.056 352 L HA 0.103 4.442 4.340 -0.003 0.000 0.207 352 L C 2.901 179.757 176.870 -0.024 0.000 1.078 352 L CA 1.462 56.289 54.840 -0.021 0.000 0.749 352 L CB -0.463 41.575 42.059 -0.034 0.000 0.901 352 L HN 0.131 nan 8.230 nan 0.000 0.433 353 R N -0.986 119.483 120.500 -0.052 0.000 2.083 353 R HA -0.159 4.180 4.340 -0.003 0.000 0.237 353 R C 2.475 178.747 176.300 -0.047 0.000 1.137 353 R CA 1.539 57.602 56.100 -0.062 0.000 0.951 353 R CB -0.965 29.280 30.300 -0.092 0.000 0.851 353 R HN 0.493 nan 8.270 nan 0.000 0.434 354 S N 0.704 116.386 115.700 -0.030 0.000 2.356 354 S HA -0.211 4.257 4.470 -0.003 0.000 0.223 354 S C 2.302 176.966 174.600 0.106 0.000 1.032 354 S CA 1.500 59.693 58.200 -0.011 0.000 1.005 354 S CB -0.492 62.732 63.200 0.039 0.000 0.867 354 S HN 0.571 nan 8.310 nan 0.000 0.449 355 C N 1.641 121.028 119.300 0.144 0.000 2.398 355 C HA -0.059 4.399 4.460 -0.003 0.000 0.276 355 C C 2.664 177.737 174.990 0.138 0.000 1.222 355 C CA 1.628 60.755 59.018 0.180 0.000 1.746 355 C CB -1.511 26.281 27.740 0.087 0.000 2.039 355 C HN 0.717 nan 8.230 nan 0.000 0.470 356 M N 0.762 120.394 119.600 0.053 0.000 2.394 356 M HA 0.058 4.536 4.480 -0.003 0.000 0.264 356 M C 2.263 178.560 176.300 -0.006 0.000 1.073 356 M CA 1.464 56.774 55.300 0.017 0.000 1.111 356 M CB -0.623 31.964 32.600 -0.022 0.000 1.401 356 M HN 0.683 nan 8.290 nan 0.000 0.448 357 G N -0.344 108.435 108.800 -0.036 0.000 2.453 357 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.215 357 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.215 357 G C 1.191 176.032 174.900 -0.098 0.000 1.201 357 G CA 0.701 45.733 45.100 -0.113 0.000 0.784 357 G HN 0.372 nan 8.290 nan 0.000 0.545 358 Y N -0.081 120.199 120.300 -0.034 0.000 2.193 358 Y HA -0.076 4.474 4.550 -0.000 0.000 0.285 358 Y C 2.418 178.309 175.900 -0.015 0.000 1.166 358 Y CA 0.672 58.759 58.100 -0.022 0.000 1.181 358 Y CB -0.052 38.403 38.460 -0.008 0.000 0.976 358 Y HN 0.093 nan 8.280 nan 0.000 0.520 359 L N -0.786 120.526 121.223 0.149 0.000 2.611 359 L HA 0.227 4.566 4.340 -0.003 0.000 0.229 359 L C 1.402 178.299 176.870 0.044 0.000 1.137 359 L CA 0.736 55.633 54.840 0.095 0.000 0.901 359 L CB -0.413 41.701 42.059 0.092 0.000 1.098 359 L HN 0.253 nan 8.230 nan 0.000 0.456 360 G N -0.037 108.762 108.800 -0.001 0.000 2.366 360 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.299 360 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.299 360 G C 0.104 174.986 174.900 -0.030 0.000 1.020 360 G CA 0.527 45.597 45.100 -0.050 0.000 1.026 360 G HN 0.317 nan 8.290 nan 0.000 0.512 361 S N -0.645 115.037 115.700 -0.029 0.000 2.552 361 S HA 0.693 5.161 4.470 -0.003 0.000 0.314 361 S C 1.031 175.598 174.600 -0.056 0.000 1.099 361 S CA 0.148 58.327 58.200 -0.035 0.000 1.070 361 S CB 1.881 65.064 63.200 -0.028 0.000 0.998 361 S HN 1.207 nan 8.310 nan 0.000 0.474 362 A N 2.609 125.394 122.820 -0.059 0.000 2.072 362 A HA 0.300 4.619 4.320 -0.003 0.000 0.216 362 A C 1.087 178.623 177.584 -0.079 0.000 1.156 362 A CA 0.626 52.624 52.037 -0.065 0.000 0.701 362 A CB -0.098 18.870 19.000 -0.054 0.000 0.816 362 A HN 0.831 nan 8.150 nan 0.000 0.458 363 S N -2.420 113.220 115.700 -0.100 0.000 2.661 363 S HA 0.623 5.092 4.470 -0.003 0.000 0.285 363 S C 0.558 175.029 174.600 -0.216 0.000 1.138 363 S CA -0.492 57.622 58.200 -0.142 0.000 0.855 363 S CB 0.728 63.846 63.200 -0.137 0.000 1.136 363 S HN 0.062 nan 8.310 nan 0.000 0.484 364 I N 0.841 121.225 120.570 -0.310 0.000 2.394 364 I HA -0.079 4.089 4.170 -0.003 0.000 0.251 364 I C 2.709 178.281 176.117 -0.908 0.000 1.136 364 I CA 1.277 62.266 61.300 -0.519 0.000 1.425 364 I CB -0.216 37.485 38.000 -0.498 0.000 1.079 364 I HN 0.866 nan 8.210 nan 0.000 0.425 365 E N 0.947 120.704 120.200 -0.739 0.000 2.150 365 E HA -0.267 4.081 4.350 -0.003 0.000 0.193 365 E C 2.059 178.528 176.600 -0.218 0.000 0.985 365 E CA 0.992 57.042 56.400 -0.583 0.000 0.814 365 E CB 0.105 29.646 29.700 -0.265 0.000 0.752 365 E HN 0.440 nan 8.360 nan 0.000 0.466 366 E N 0.079 120.171 120.200 -0.179 0.000 2.150 366 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 366 E C 2.128 178.704 176.600 -0.040 0.000 0.985 366 E CA 0.432 56.790 56.400 -0.069 0.000 0.814 366 E CB 0.065 29.726 29.700 -0.064 0.000 0.752 366 E HN 0.183 nan 8.360 nan 0.000 0.466 367 L N 0.332 121.487 121.223 -0.113 0.000 2.056 367 L HA -0.144 4.194 4.340 -0.003 0.000 0.207 367 L C 1.793 178.734 176.870 0.119 0.000 1.078 367 L CA 1.499 56.320 54.840 -0.032 0.000 0.749 367 L CB -0.555 41.451 42.059 -0.088 0.000 0.901 367 L HN 0.290 nan 8.230 nan 0.000 0.433 368 W N 0.505 121.828 121.300 0.039 0.000 2.338 368 W HA -0.193 4.465 4.660 -0.003 0.000 0.304 368 W C 2.784 179.325 176.519 0.036 0.000 1.212 368 W CA 2.205 59.574 57.345 0.040 0.000 1.264 368 W CB -1.435 28.046 29.460 0.034 0.000 1.142 368 W HN 0.276 nan 8.180 nan 0.000 0.512 369 K N 0.681 121.233 120.400 0.252 0.000 2.155 369 K HA -0.101 4.218 4.320 -0.003 0.000 0.203 369 K C 1.798 178.465 176.600 0.111 0.000 1.052 369 K CA 1.446 57.825 56.287 0.154 0.000 0.948 369 K CB -0.543 32.026 32.500 0.114 0.000 0.728 369 K HN 0.226 nan 8.250 nan 0.000 0.448 370 K N 0.765 121.229 120.400 0.107 0.000 2.367 370 K HA 0.073 4.392 4.320 -0.003 0.000 0.195 370 K C 0.678 177.332 176.600 0.090 0.000 1.060 370 K CA 0.465 56.802 56.287 0.084 0.000 1.022 370 K CB 0.706 33.248 32.500 0.070 0.000 0.894 370 K HN 0.461 nan 8.250 nan 0.000 0.540 371 S N 1.364 117.135 115.700 0.117 0.000 2.576 371 S HA 0.278 4.747 4.470 -0.003 0.000 0.276 371 S C 0.109 174.774 174.600 0.108 0.000 1.339 371 S CA -0.612 57.664 58.200 0.127 0.000 1.039 371 S CB 1.217 64.520 63.200 0.172 0.000 0.902 371 S HN 0.173 nan 8.310 nan 0.000 0.516 372 S N 0.928 116.688 115.700 0.101 0.000 2.570 372 S HA 0.748 5.217 4.470 -0.003 0.000 0.270 372 S C -1.167 173.497 174.600 0.106 0.000 1.149 372 S CA -1.053 57.167 58.200 0.033 0.000 0.837 372 S CB 0.816 64.001 63.200 -0.025 0.000 1.124 372 S HN 1.318 nan 8.310 nan 0.000 0.465 373 Y N -0.916 119.404 120.300 0.033 0.000 2.609 373 Y HA 0.859 5.408 4.550 -0.001 0.000 0.342 373 Y C -1.010 174.901 175.900 0.018 0.000 1.058 373 Y CA -1.597 56.519 58.100 0.027 0.000 1.055 373 Y CB 1.055 39.536 38.460 0.035 0.000 1.292 373 Y HN 0.741 nan 8.280 nan 0.000 0.476 374 V N -0.997 119.067 119.914 0.250 0.000 2.628 374 V HA 0.530 4.648 4.120 -0.003 0.000 0.306 374 V C -0.417 175.816 176.094 0.231 0.000 1.045 374 V CA -1.176 61.222 62.300 0.163 0.000 0.905 374 V CB 1.589 33.457 31.823 0.076 0.000 0.997 374 V HN 0.904 nan 8.190 nan 0.000 0.436 375 E N 2.074 122.381 120.200 0.179 0.000 2.373 375 E HA 0.494 4.842 4.350 -0.003 0.000 0.267 375 E C -1.239 175.406 176.600 0.074 0.000 1.032 375 E CA -0.260 56.219 56.400 0.131 0.000 0.889 375 E CB 1.657 31.421 29.700 0.107 0.000 0.984 375 E HN 0.562 nan 8.360 nan 0.000 0.425 376 I N 1.595 122.198 120.570 0.054 0.000 2.545 376 I HA 0.075 4.244 4.170 -0.003 0.000 0.292 376 I C 0.086 176.219 176.117 0.026 0.000 1.040 376 I CA -0.357 60.964 61.300 0.035 0.000 1.068 376 I CB 2.110 40.127 38.000 0.029 0.000 1.251 376 I HN 0.442 nan 8.210 nan 0.000 0.424 377 T N 0.470 115.037 114.554 0.021 0.000 2.907 377 T HA 0.179 4.527 4.350 -0.003 0.000 0.298 377 T C 1.404 176.113 174.700 0.016 0.000 1.017 377 T CA 0.112 62.222 62.100 0.017 0.000 1.118 377 T CB 0.870 69.746 68.868 0.014 0.000 0.948 377 T HN 0.819 nan 8.240 nan 0.000 0.531 378 T N 1.367 115.931 114.554 0.016 0.000 2.699 378 T HA -0.086 4.262 4.350 -0.003 0.000 0.268 378 T C 1.162 175.871 174.700 0.015 0.000 1.036 378 T CA 0.881 62.992 62.100 0.018 0.000 1.147 378 T CB -1.016 67.863 68.868 0.019 0.000 0.862 378 T HN 1.040 nan 8.240 nan 0.000 0.446 379 S N 0.000 115.707 115.700 0.012 0.000 2.498 379 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 379 S CA 0.000 58.205 58.200 0.009 0.000 1.107 379 S CB 0.000 63.203 63.200 0.006 0.000 0.593 379 S HN 0.000 nan 8.310 nan 0.000 0.517