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 3qm0_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMSLNDFLSS VLPVSEQFEY LSLQSIPLET HAVVTPNKDD KRVPKSTIKT DATA SEQUENCE QHFFSLFHQG KVFFSLEVYV YVTLWDEADA ERLIFVSKAD TNGYCNTRVS DATA SEQUENCE VRDITKIILE FILSIDPNYY LQKVKPAIRS XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX TCPREILTKI CLFTRPASQY DATA SEQUENCE LFPDSSKNSK KHILNGEELM KWWGFILDRL LIECFQNDTQ AKLRIPGEDP DATA SEQUENCE ARVRSYLRGM KYPLWQVGDI FTSKENSLAV YNIPLFPDDP XARFIHQLAE DATA SEQUENCE EDRLLKVSLS SFWIELQERQ EFKLSVTSSV MGISGYSLAT PSLFPSSADV DATA SEQUENCE IVPKSRKQFR AIKKYITGEE YDTEEGAIEA FTNIRDFLLL RMATNLQSLT DATA SEQUENCE GKREH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.548 174.600 -0.086 0.000 1.055 0 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 0 S CB 0.000 63.208 63.200 0.014 0.000 0.593 1 M N 3.059 122.526 119.600 -0.221 0.000 2.198 1 M HA 0.407 4.887 4.480 -0.000 0.000 0.315 1 M C 1.001 177.125 176.300 -0.292 0.000 1.134 1 M CA -0.046 55.013 55.300 -0.401 0.000 1.171 1 M CB 0.801 32.863 32.600 -0.896 0.000 1.413 1 M HN 0.932 nan 8.290 nan 0.000 0.467 2 S N 0.734 116.292 115.700 -0.237 0.000 2.722 2 S HA 0.372 4.842 4.470 -0.000 0.000 0.292 2 S C 0.734 175.264 174.600 -0.116 0.000 1.135 2 S CA -1.024 57.140 58.200 -0.061 0.000 1.003 2 S CB 1.112 64.299 63.200 -0.021 0.000 1.067 2 S HN 0.869 nan 8.310 nan 0.000 0.546 3 L N 0.801 121.873 121.223 -0.251 0.000 2.042 3 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 3 L C 2.533 179.218 176.870 -0.310 0.000 1.076 3 L CA 1.596 56.086 54.840 -0.583 0.000 0.749 3 L CB -0.618 40.827 42.059 -1.023 0.000 0.893 3 L HN 0.815 nan 8.230 nan 0.000 0.432 4 N N 0.218 118.846 118.700 -0.120 0.000 2.104 4 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 4 N C 1.393 176.883 175.510 -0.034 0.000 1.024 4 N CA 1.745 54.809 53.050 0.024 0.000 0.853 4 N CB -0.147 38.428 38.487 0.147 0.000 1.008 4 N HN 0.413 nan 8.380 nan 0.000 0.424 5 D N -0.442 119.903 120.400 -0.092 0.000 2.123 5 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 5 D C 1.832 178.057 176.300 -0.125 0.000 0.976 5 D CA 0.574 54.495 54.000 -0.132 0.000 0.831 5 D CB -0.413 40.250 40.800 -0.227 0.000 0.974 5 D HN 0.198 nan 8.370 nan 0.000 0.469 6 F N 1.431 121.309 119.950 -0.121 0.000 2.046 6 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 6 F C 2.493 178.184 175.800 -0.181 0.000 1.123 6 F CA 0.661 58.578 58.000 -0.138 0.000 1.199 6 F CB -0.962 37.941 39.000 -0.163 0.000 0.972 6 F HN -0.099 nan 8.300 nan 0.000 0.474 7 L N -0.209 120.988 121.223 -0.044 0.000 1.933 7 L HA -0.334 4.006 4.340 -0.000 0.000 0.220 7 L C 2.770 179.574 176.870 -0.111 0.000 1.078 7 L CA 2.121 56.857 54.840 -0.172 0.000 0.773 7 L CB -1.240 40.631 42.059 -0.313 0.000 0.890 7 L HN 0.289 nan 8.230 nan 0.000 0.434 8 S N -0.387 115.278 115.700 -0.059 0.000 2.400 8 S HA -0.300 4.169 4.470 -0.000 0.000 0.234 8 S C 2.044 176.633 174.600 -0.017 0.000 1.049 8 S CA 1.829 60.022 58.200 -0.012 0.000 1.039 8 S CB -1.086 62.136 63.200 0.036 0.000 0.856 8 S HN 0.602 nan 8.310 nan 0.000 0.465 9 S N 0.047 115.738 115.700 -0.016 0.000 2.469 9 S HA 0.049 4.519 4.470 -0.000 0.000 0.238 9 S C 1.515 176.107 174.600 -0.013 0.000 0.998 9 S CA 0.829 59.027 58.200 -0.004 0.000 0.957 9 S CB -0.234 62.974 63.200 0.013 0.000 0.764 9 S HN 0.567 nan 8.310 nan 0.000 0.514 10 V N 0.031 119.915 119.914 -0.049 0.000 3.432 10 V HA 0.492 4.611 4.120 -0.000 0.000 0.298 10 V C 0.050 176.071 176.094 -0.121 0.000 1.464 10 V CA -0.368 61.886 62.300 -0.075 0.000 1.046 10 V CB 0.222 31.989 31.823 -0.093 0.000 0.887 10 V HN 0.434 nan 8.190 nan 0.000 0.441 11 L N 1.861 122.995 121.223 -0.147 0.000 2.399 11 L HA 0.445 4.785 4.340 -0.000 0.000 0.266 11 L C -2.054 174.783 176.870 -0.055 0.000 1.114 11 L CA -1.859 52.841 54.840 -0.232 0.000 0.804 11 L CB 0.725 42.529 42.059 -0.425 0.000 1.146 11 L HN 0.048 nan 8.230 nan 0.000 0.451 12 P HA -0.135 nan 4.420 nan 0.000 0.268 12 P C -0.532 176.888 177.300 0.201 0.000 1.189 12 P CA 0.035 63.237 63.100 0.169 0.000 0.771 12 P CB 0.393 32.229 31.700 0.226 0.000 0.822 13 V N 3.634 123.668 119.914 0.200 0.000 2.715 13 V HA 0.073 4.193 4.120 -0.000 0.000 0.299 13 V C 0.122 176.273 176.094 0.095 0.000 1.054 13 V CA 0.929 63.289 62.300 0.100 0.000 1.077 13 V CB -0.117 31.709 31.823 0.004 0.000 0.972 13 V HN 0.940 nan 8.190 nan 0.000 0.484 14 S N 3.560 119.310 115.700 0.082 0.000 3.356 14 S HA -0.168 4.302 4.470 -0.000 0.000 0.376 14 S C -0.342 174.311 174.600 0.089 0.000 0.924 14 S CA 1.335 59.578 58.200 0.072 0.000 1.316 14 S CB -1.655 61.564 63.200 0.031 0.000 0.922 14 S HN 0.936 nan 8.310 nan 0.000 0.553 15 E N 0.591 120.877 120.200 0.144 0.000 2.356 15 E HA 0.342 4.692 4.350 -0.000 0.000 0.275 15 E C -0.896 175.758 176.600 0.090 0.000 0.904 15 E CA -1.111 55.349 56.400 0.100 0.000 0.757 15 E CB 1.113 30.919 29.700 0.176 0.000 1.232 15 E HN 0.403 nan 8.360 nan 0.000 0.442 16 Q N 1.863 121.611 119.800 -0.087 0.000 2.303 16 Q HA 0.482 4.822 4.340 -0.000 0.000 0.257 16 Q C -0.905 174.984 176.000 -0.184 0.000 0.941 16 Q CA 0.022 55.806 55.803 -0.032 0.000 0.931 16 Q CB 0.434 29.163 28.738 -0.015 0.000 1.215 16 Q HN 0.363 nan 8.270 nan 0.000 0.437 17 F N 1.131 121.221 119.950 0.232 0.000 2.603 17 F HA 0.461 4.988 4.527 -0.000 0.000 0.317 17 F C 0.340 176.340 175.800 0.333 0.000 1.066 17 F CA -0.925 57.267 58.000 0.320 0.000 0.941 17 F CB 2.054 41.236 39.000 0.304 0.000 1.291 17 F HN 0.289 nan 8.300 nan 0.000 0.472 18 E N 1.377 121.962 120.200 0.640 0.000 2.314 18 E HA 0.392 4.742 4.350 -0.000 0.000 0.272 18 E C -1.871 175.158 176.600 0.715 0.000 0.884 18 E CA -0.864 55.849 56.400 0.523 0.000 0.753 18 E CB 2.634 32.577 29.700 0.405 0.000 1.213 18 E HN 0.634 nan 8.360 nan 0.000 0.432 19 Y N -0.144 120.428 120.300 0.454 0.000 2.602 19 Y HA 0.763 5.313 4.550 -0.000 0.000 0.342 19 Y C -1.433 174.720 175.900 0.422 0.000 1.029 19 Y CA -1.652 56.702 58.100 0.425 0.000 1.080 19 Y CB 1.444 40.038 38.460 0.223 0.000 1.284 19 Y HN 0.417 nan 8.280 nan 0.000 0.485 20 L N 2.341 123.918 121.223 0.590 0.000 2.325 20 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 20 L C -0.717 176.447 176.870 0.489 0.000 1.004 20 L CA -0.188 54.922 54.840 0.450 0.000 0.823 20 L CB 1.843 44.196 42.059 0.489 0.000 1.236 20 L HN 0.752 nan 8.230 nan 0.000 0.415 21 S N 5.676 121.649 115.700 0.456 0.000 2.328 21 S HA 0.459 4.929 4.470 -0.000 0.000 0.204 21 S C -0.889 173.876 174.600 0.276 0.000 1.475 21 S CA -0.542 57.931 58.200 0.456 0.000 1.148 21 S CB -0.126 63.444 63.200 0.617 0.000 1.077 21 S HN 0.600 nan 8.310 nan 0.000 0.479 22 L N 4.796 126.132 121.223 0.187 0.000 2.265 22 L HA 0.558 4.898 4.340 -0.000 0.000 0.288 22 L C -0.132 176.925 176.870 0.312 0.000 1.058 22 L CA 0.430 55.432 54.840 0.271 0.000 0.809 22 L CB 1.242 43.465 42.059 0.273 0.000 1.179 22 L HN 0.680 nan 8.230 nan 0.000 0.429 23 Q N 2.963 122.957 119.800 0.324 0.000 2.387 23 Q HA 0.639 4.979 4.340 -0.000 0.000 0.273 23 Q C -0.960 175.026 176.000 -0.022 0.000 1.089 23 Q CA -0.729 55.180 55.803 0.177 0.000 0.824 23 Q CB 1.929 30.837 28.738 0.284 0.000 1.367 23 Q HN 0.806 nan 8.270 nan 0.000 0.443 24 S N 2.308 117.774 115.700 -0.390 0.000 2.713 24 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 24 S C 0.511 174.946 174.600 -0.275 0.000 1.161 24 S CA -0.941 56.898 58.200 -0.601 0.000 0.999 24 S CB 0.717 63.334 63.200 -0.971 0.000 1.039 24 S HN 0.640 nan 8.310 nan 0.000 0.548 25 I N -1.459 118.979 120.570 -0.221 0.000 2.452 25 I HA 0.424 4.594 4.170 -0.000 0.000 0.287 25 I C -2.941 173.096 176.117 -0.134 0.000 1.079 25 I CA -2.761 58.465 61.300 -0.122 0.000 1.387 25 I CB -0.942 37.009 38.000 -0.082 0.000 1.404 25 I HN 0.276 nan 8.210 nan 0.000 0.522 26 P HA 0.085 nan 4.420 nan 0.000 0.260 26 P C -0.628 176.616 177.300 -0.094 0.000 1.172 26 P CA 0.186 63.231 63.100 -0.092 0.000 0.760 26 P CB 0.444 32.132 31.700 -0.020 0.000 0.773 27 L N 3.182 124.336 121.223 -0.115 0.000 2.362 27 L HA 0.403 4.743 4.340 -0.000 0.000 0.271 27 L C -0.134 176.685 176.870 -0.085 0.000 1.002 27 L CA -0.552 54.231 54.840 -0.095 0.000 0.818 27 L CB 1.752 43.746 42.059 -0.108 0.000 1.298 27 L HN 0.244 nan 8.230 nan 0.000 0.420 28 E N 2.146 122.307 120.200 -0.064 0.000 2.130 28 E HA 0.365 4.715 4.350 -0.000 0.000 0.284 28 E C -0.930 175.631 176.600 -0.064 0.000 1.018 28 E CA 0.003 56.368 56.400 -0.058 0.000 0.817 28 E CB 1.092 30.768 29.700 -0.041 0.000 1.078 28 E HN 0.759 nan 8.360 nan 0.000 0.396 29 T N 2.211 116.714 114.554 -0.085 0.000 2.573 29 T HA 0.281 4.631 4.350 -0.000 0.000 0.259 29 T C -1.034 173.600 174.700 -0.110 0.000 0.886 29 T CA -0.606 61.419 62.100 -0.126 0.000 1.110 29 T CB 0.362 69.088 68.868 -0.237 0.000 1.421 29 T HN 0.636 nan 8.240 nan 0.000 0.523 30 H N 0.279 119.339 119.070 -0.017 0.000 2.505 30 H HA 0.779 5.335 4.556 -0.000 0.000 0.351 30 H C 0.210 175.503 175.328 -0.059 0.000 1.151 30 H CA -0.385 55.639 56.048 -0.039 0.000 1.339 30 H CB 0.101 29.840 29.762 -0.039 0.000 1.483 30 H HN 0.707 nan 8.280 nan 0.000 0.558 31 A N 2.270 125.135 122.820 0.074 0.000 2.591 31 A HA 0.013 4.333 4.320 -0.000 0.000 0.244 31 A C 1.653 179.215 177.584 -0.037 0.000 1.031 31 A CA 0.364 52.383 52.037 -0.030 0.000 0.767 31 A CB -0.444 18.533 19.000 -0.039 0.000 0.942 31 A HN 1.085 nan 8.150 nan 0.000 0.514 32 V N 3.631 123.442 119.914 -0.173 0.000 2.720 32 V HA -0.003 4.117 4.120 -0.000 0.000 0.256 32 V C 0.653 176.554 176.094 -0.321 0.000 1.082 32 V CA 2.123 64.218 62.300 -0.341 0.000 1.101 32 V CB -0.419 31.049 31.823 -0.592 0.000 0.693 32 V HN 0.592 nan 8.190 nan 0.000 0.479 33 V N 0.990 120.784 119.914 -0.200 0.000 2.483 33 V HA 0.335 4.455 4.120 -0.000 0.000 0.297 33 V C 0.260 176.307 176.094 -0.079 0.000 1.027 33 V CA -0.475 61.717 62.300 -0.180 0.000 0.855 33 V CB 1.355 33.103 31.823 -0.125 0.000 0.995 33 V HN 0.362 nan 8.190 nan 0.000 0.424 34 T N 8.093 122.597 114.554 -0.083 0.000 2.800 34 T HA 0.062 4.412 4.350 -0.000 0.000 0.283 34 T C -2.214 172.527 174.700 0.069 0.000 0.999 34 T CA 0.061 62.157 62.100 -0.007 0.000 1.176 34 T CB 0.186 69.048 68.868 -0.010 0.000 0.973 34 T HN 0.450 nan 8.240 nan 0.000 0.519 35 P HA 0.170 nan 4.420 nan 0.000 0.270 35 P C -0.340 176.854 177.300 -0.177 0.000 1.223 35 P CA -0.414 62.668 63.100 -0.029 0.000 0.785 35 P CB 0.464 32.150 31.700 -0.023 0.000 0.923 36 N N 0.587 119.078 118.700 -0.349 0.000 2.448 36 N HA 0.119 4.859 4.740 -0.000 0.000 0.279 36 N C 0.911 176.194 175.510 -0.378 0.000 1.025 36 N CA -0.760 51.843 53.050 -0.745 0.000 0.898 36 N CB 0.875 38.674 38.487 -1.147 0.000 1.303 36 N HN 0.169 nan 8.380 nan 0.000 0.495 37 K N 1.660 121.891 120.400 -0.281 0.000 2.077 37 K HA -0.206 4.114 4.320 -0.000 0.000 0.213 37 K C -0.292 176.229 176.600 -0.131 0.000 1.051 37 K CA 1.867 58.066 56.287 -0.148 0.000 0.929 37 K CB -0.347 32.094 32.500 -0.098 0.000 0.715 37 K HN 0.445 nan 8.250 nan 0.000 0.451 38 D N 1.383 121.689 120.400 -0.157 0.000 2.977 38 D HA 0.105 4.745 4.640 -0.000 0.000 0.241 38 D C -1.120 175.111 176.300 -0.115 0.000 1.206 38 D CA 0.374 54.309 54.000 -0.108 0.000 0.902 38 D CB -0.017 40.732 40.800 -0.085 0.000 1.131 38 D HN 0.240 nan 8.370 nan 0.000 0.447 39 D N -0.242 120.090 120.400 -0.114 0.000 2.686 39 D HA 0.074 4.714 4.640 -0.000 0.000 0.249 39 D C 0.970 177.236 176.300 -0.057 0.000 1.260 39 D CA -0.729 53.215 54.000 -0.094 0.000 0.910 39 D CB 1.145 41.873 40.800 -0.119 0.000 1.323 39 D HN -0.056 nan 8.370 nan 0.000 0.561 40 K N 2.072 122.443 120.400 -0.049 0.000 2.281 40 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 40 K C 0.237 176.830 176.600 -0.012 0.000 1.046 40 K CA 0.742 57.010 56.287 -0.031 0.000 0.938 40 K CB 0.290 32.768 32.500 -0.036 0.000 0.737 40 K HN 0.194 nan 8.250 nan 0.000 0.458 41 R N 1.184 121.671 120.500 -0.021 0.000 2.343 41 R HA 0.419 4.759 4.340 -0.000 0.000 0.320 41 R C -1.459 174.940 176.300 0.165 0.000 0.956 41 R CA -0.589 55.537 56.100 0.042 0.000 0.836 41 R CB 2.305 32.537 30.300 -0.113 0.000 1.151 41 R HN -0.103 nan 8.270 nan 0.000 0.450 42 V N 5.292 125.357 119.914 0.252 0.000 2.569 42 V HA 0.285 4.405 4.120 -0.000 0.000 0.301 42 V C -2.029 174.208 176.094 0.238 0.000 1.044 42 V CA -1.882 60.560 62.300 0.236 0.000 0.874 42 V CB 2.221 34.095 31.823 0.085 0.000 1.002 42 V HN 0.731 nan 8.190 nan 0.000 0.424 43 P HA 0.096 nan 4.420 nan 0.000 0.264 43 P C 0.097 177.314 177.300 -0.139 0.000 1.183 43 P CA 0.154 63.081 63.100 -0.288 0.000 0.763 43 P CB 1.224 32.500 31.700 -0.707 0.000 0.807 44 K N 0.981 121.312 120.400 -0.116 0.000 2.137 44 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 44 K C 0.578 177.127 176.600 -0.086 0.000 1.052 44 K CA 0.829 57.081 56.287 -0.059 0.000 0.961 44 K CB 0.155 32.645 32.500 -0.017 0.000 0.741 44 K HN 0.375 nan 8.250 nan 0.000 0.452 45 S N 0.184 115.802 115.700 -0.137 0.000 2.548 45 S HA 0.276 4.746 4.470 -0.000 0.000 0.276 45 S C -1.149 173.355 174.600 -0.160 0.000 1.129 45 S CA -0.792 57.338 58.200 -0.116 0.000 0.931 45 S CB 2.244 65.401 63.200 -0.071 0.000 1.068 45 S HN -0.005 nan 8.310 nan 0.000 0.480 46 T N 3.496 117.978 114.554 -0.121 0.000 3.060 46 T HA 0.368 4.718 4.350 -0.000 0.000 0.367 46 T C -0.260 174.409 174.700 -0.051 0.000 1.229 46 T CA -0.459 61.582 62.100 -0.099 0.000 1.104 46 T CB -0.025 68.785 68.868 -0.097 0.000 1.083 46 T HN 0.402 nan 8.240 nan 0.000 0.524 47 I N 3.491 124.032 120.570 -0.047 0.000 2.337 47 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 47 I C 0.490 176.536 176.117 -0.119 0.000 1.046 47 I CA -0.385 60.873 61.300 -0.069 0.000 1.324 47 I CB 0.587 38.556 38.000 -0.052 0.000 1.409 47 I HN 0.489 nan 8.210 nan 0.000 0.494 48 K N 5.162 125.463 120.400 -0.166 0.000 2.164 48 K HA 0.614 4.933 4.320 -0.000 0.000 0.258 48 K C -0.538 175.857 176.600 -0.342 0.000 0.951 48 K CA -0.341 55.749 56.287 -0.328 0.000 0.844 48 K CB 1.715 34.050 32.500 -0.276 0.000 1.099 48 K HN 0.720 nan 8.250 nan 0.000 0.435 49 T N 1.144 115.427 114.554 -0.452 0.000 2.982 49 T HA 0.174 4.524 4.350 -0.000 0.000 0.321 49 T C -1.740 172.665 174.700 -0.491 0.000 1.229 49 T CA -0.750 61.088 62.100 -0.437 0.000 1.044 49 T CB 1.662 70.261 68.868 -0.449 0.000 1.184 49 T HN 0.698 nan 8.240 nan 0.000 0.477 50 Q N 2.143 121.632 119.800 -0.518 0.000 2.274 50 Q HA 0.431 4.771 4.340 -0.000 0.000 0.260 50 Q C -1.319 174.392 176.000 -0.482 0.000 0.974 50 Q CA -0.636 54.808 55.803 -0.598 0.000 0.876 50 Q CB 0.975 29.344 28.738 -0.615 0.000 1.297 50 Q HN 0.865 nan 8.270 nan 0.000 0.446 51 H N 2.450 121.361 119.070 -0.264 0.000 2.646 51 H HA 0.357 4.913 4.556 -0.000 0.000 0.328 51 H C -1.649 173.450 175.328 -0.381 0.000 0.998 51 H CA -0.502 55.369 56.048 -0.294 0.000 1.225 51 H CB 1.056 30.696 29.762 -0.204 0.000 1.457 51 H HN 0.462 nan 8.280 nan 0.000 0.505 52 F N 4.888 124.601 119.950 -0.395 0.000 2.477 52 F HA 0.445 4.972 4.527 -0.000 0.000 0.335 52 F C -1.765 173.766 175.800 -0.449 0.000 1.130 52 F CA -1.006 56.801 58.000 -0.322 0.000 0.948 52 F CB 0.413 39.328 39.000 -0.142 0.000 1.154 52 F HN 0.328 nan 8.300 nan 0.000 0.439 53 F N 2.636 122.253 119.950 -0.555 0.000 2.538 53 F HA 0.731 5.258 4.527 -0.000 0.000 0.325 53 F C -0.035 175.446 175.800 -0.531 0.000 1.066 53 F CA -0.819 56.989 58.000 -0.319 0.000 0.946 53 F CB 2.223 41.157 39.000 -0.109 0.000 1.199 53 F HN 0.271 nan 8.300 nan 0.000 0.473 54 S N 1.819 117.503 115.700 -0.027 0.000 2.546 54 S HA 0.707 5.177 4.470 -0.000 0.000 0.272 54 S C -1.699 172.763 174.600 -0.229 0.000 1.140 54 S CA -0.478 57.584 58.200 -0.230 0.000 0.920 54 S CB 1.791 64.806 63.200 -0.307 0.000 1.083 54 S HN 0.350 nan 8.310 nan 0.000 0.476 55 L N 3.149 124.159 121.223 -0.355 0.000 2.341 55 L HA 0.706 5.046 4.340 -0.000 0.000 0.278 55 L C -1.306 175.382 176.870 -0.304 0.000 1.005 55 L CA -0.051 54.641 54.840 -0.248 0.000 0.818 55 L CB 0.838 42.709 42.059 -0.314 0.000 1.259 55 L HN 0.578 nan 8.230 nan 0.000 0.418 56 F N 1.432 121.718 119.950 0.559 0.000 2.538 56 F HA 0.541 5.068 4.527 -0.000 0.000 0.325 56 F C -0.214 176.066 175.800 0.799 0.000 1.066 56 F CA -0.785 57.626 58.000 0.684 0.000 0.946 56 F CB 1.593 40.952 39.000 0.598 0.000 1.199 56 F HN 0.415 nan 8.300 nan 0.000 0.473 57 H N 1.332 120.762 119.070 0.599 0.000 3.013 57 H HA 0.319 4.875 4.556 -0.000 0.000 0.326 57 H C -1.229 174.068 175.328 -0.052 0.000 0.973 57 H CA -1.160 54.959 56.048 0.118 0.000 1.369 57 H CB 0.847 30.524 29.762 -0.141 0.000 1.598 57 H HN 0.642 nan 8.280 nan 0.000 0.518 58 Q N 3.717 123.293 119.800 -0.374 0.000 2.430 58 Q HA -0.185 4.155 4.340 -0.000 0.000 0.365 58 Q C 0.947 176.657 176.000 -0.483 0.000 1.399 58 Q CA 0.933 56.455 55.803 -0.469 0.000 1.050 58 Q CB -1.500 26.877 28.738 -0.603 0.000 1.201 58 Q HN 1.247 nan 8.270 nan 0.000 0.320 59 G N 1.243 109.527 108.800 -0.859 0.000 2.361 59 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.294 59 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.294 59 G C -0.201 174.368 174.900 -0.552 0.000 1.004 59 G CA 1.190 45.401 45.100 -1.482 0.000 0.870 59 G HN 0.456 nan 8.290 nan 0.000 0.510 60 K N -0.697 119.646 120.400 -0.094 0.000 2.565 60 K HA 0.500 4.820 4.320 -0.000 0.000 0.249 60 K C -0.510 176.427 176.600 0.562 0.000 0.958 60 K CA -0.960 55.458 56.287 0.219 0.000 0.806 60 K CB 3.027 35.598 32.500 0.118 0.000 1.194 60 K HN 0.121 nan 8.250 nan 0.000 0.434 61 V N 5.058 125.376 119.914 0.673 0.000 2.614 61 V HA 0.248 4.367 4.120 -0.000 0.000 0.291 61 V C -0.053 176.226 176.094 0.308 0.000 1.049 61 V CA 0.300 62.917 62.300 0.529 0.000 1.038 61 V CB 0.035 32.129 31.823 0.453 0.000 0.980 61 V HN 0.797 nan 8.190 nan 0.000 0.481 62 F N 5.388 125.394 119.950 0.093 0.000 2.831 62 F HA 0.562 5.089 4.527 -0.000 0.000 0.334 62 F C -0.365 175.526 175.800 0.151 0.000 1.071 62 F CA -0.733 57.288 58.000 0.035 0.000 1.172 62 F CB 0.152 39.247 39.000 0.158 0.000 1.054 62 F HN 0.400 nan 8.300 nan 0.000 0.572 63 F N 1.041 120.693 119.950 -0.498 0.000 2.631 63 F HA 0.769 5.296 4.527 -0.000 0.000 0.308 63 F C -1.308 174.436 175.800 -0.095 0.000 1.097 63 F CA -0.825 57.047 58.000 -0.213 0.000 0.952 63 F CB 2.111 40.791 39.000 -0.533 0.000 1.307 63 F HN -0.167 nan 8.300 nan 0.000 0.450 64 S N 3.932 118.952 115.700 -1.134 0.000 2.533 64 S HA 0.723 5.193 4.470 -0.000 0.000 0.271 64 S C -2.256 171.650 174.600 -1.157 0.000 1.143 64 S CA -0.515 57.063 58.200 -1.037 0.000 0.891 64 S CB 1.947 64.705 63.200 -0.736 0.000 1.105 64 S HN 0.739 nan 8.310 nan 0.000 0.468 65 L N 2.662 123.406 121.223 -0.799 0.000 2.406 65 L HA 0.574 4.914 4.340 -0.000 0.000 0.272 65 L C -0.653 176.099 176.870 -0.196 0.000 0.980 65 L CA -0.078 54.566 54.840 -0.328 0.000 0.831 65 L CB 1.630 43.726 42.059 0.062 0.000 1.253 65 L HN 0.759 nan 8.230 nan 0.000 0.406 66 E N 4.195 124.369 120.200 -0.044 0.000 2.092 66 E HA 0.596 4.946 4.350 -0.000 0.000 0.271 66 E C -1.712 174.884 176.600 -0.006 0.000 0.919 66 E CA -0.513 55.932 56.400 0.074 0.000 0.760 66 E CB 1.292 31.094 29.700 0.170 0.000 1.106 66 E HN 0.483 nan 8.360 nan 0.000 0.408 67 V N 5.055 124.949 119.914 -0.033 0.000 2.680 67 V HA 0.389 4.509 4.120 -0.000 0.000 0.309 67 V C -1.094 174.917 176.094 -0.140 0.000 1.052 67 V CA -0.750 61.549 62.300 -0.002 0.000 0.908 67 V CB 1.417 33.350 31.823 0.183 0.000 1.001 67 V HN 0.603 nan 8.190 nan 0.000 0.431 68 Y N 2.069 122.375 120.300 0.011 0.000 2.393 68 Y HA 0.700 5.250 4.550 -0.000 0.000 0.341 68 Y C -0.092 175.736 175.900 -0.119 0.000 0.988 68 Y CA -0.840 57.214 58.100 -0.076 0.000 1.078 68 Y CB 2.262 40.738 38.460 0.026 0.000 1.203 68 Y HN 0.343 nan 8.280 nan 0.000 0.453 69 V N 4.068 123.861 119.914 -0.201 0.000 2.487 69 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 69 V C -1.279 174.587 176.094 -0.380 0.000 1.028 69 V CA -1.180 60.997 62.300 -0.206 0.000 0.860 69 V CB 1.066 32.697 31.823 -0.319 0.000 0.991 69 V HN 0.573 nan 8.190 nan 0.000 0.427 70 Y N 3.220 123.499 120.300 -0.034 0.000 2.328 70 Y HA 0.584 5.134 4.550 -0.000 0.000 0.337 70 Y C 0.047 175.922 175.900 -0.041 0.000 0.966 70 Y CA -0.790 57.286 58.100 -0.040 0.000 1.136 70 Y CB 2.033 40.517 38.460 0.040 0.000 1.170 70 Y HN 0.349 nan 8.280 nan 0.000 0.470 71 V N 4.011 123.955 119.914 0.049 0.000 2.328 71 V HA 0.340 4.460 4.120 -0.000 0.000 0.278 71 V C -0.279 175.814 176.094 -0.001 0.000 1.021 71 V CA -0.513 61.816 62.300 0.047 0.000 0.838 71 V CB 1.357 33.211 31.823 0.051 0.000 0.999 71 V HN 0.800 nan 8.190 nan 0.000 0.447 72 T N 6.914 121.445 114.554 -0.038 0.000 2.758 72 T HA 0.602 4.952 4.350 -0.000 0.000 0.285 72 T C -0.550 173.944 174.700 -0.343 0.000 0.981 72 T CA -0.396 61.554 62.100 -0.250 0.000 0.965 72 T CB 1.088 69.728 68.868 -0.380 0.000 0.927 72 T HN 0.155 nan 8.240 nan 0.000 0.448 73 L N 3.349 124.349 121.223 -0.372 0.000 2.307 73 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 73 L C -0.155 176.518 176.870 -0.328 0.000 1.023 73 L CA -0.407 54.295 54.840 -0.229 0.000 0.810 73 L CB 1.057 43.071 42.059 -0.076 0.000 1.231 73 L HN 0.800 nan 8.230 nan 0.000 0.423 74 W N 0.279 121.601 121.300 0.037 0.000 3.203 74 W HA 0.242 4.902 4.660 -0.000 0.000 0.255 74 W C -0.052 176.481 176.519 0.022 0.000 0.959 74 W CA -0.090 57.270 57.345 0.026 0.000 2.066 74 W CB 0.313 29.788 29.460 0.025 0.000 1.143 74 W HN 0.283 nan 8.180 nan 0.000 0.595 75 D N 2.388 122.970 120.400 0.305 0.000 2.432 75 D HA 0.023 4.663 4.640 -0.000 0.000 0.265 75 D C 0.267 176.640 176.300 0.121 0.000 1.160 75 D CA -0.004 54.095 54.000 0.165 0.000 0.911 75 D CB 0.435 41.309 40.800 0.124 0.000 1.052 75 D HN 0.237 nan 8.370 nan 0.000 0.508 76 E N 1.099 121.358 120.200 0.097 0.000 2.052 76 E HA -0.319 4.031 4.350 -0.000 0.000 0.203 76 E C -0.276 176.372 176.600 0.079 0.000 1.371 76 E CA 1.269 57.714 56.400 0.075 0.000 0.698 76 E CB -1.154 28.579 29.700 0.055 0.000 1.071 76 E HN 0.527 nan 8.360 nan 0.000 0.329 77 A N -0.381 122.502 122.820 0.104 0.000 1.889 77 A HA 0.056 4.376 4.320 -0.000 0.000 0.204 77 A C -0.025 177.641 177.584 0.138 0.000 1.739 77 A CA 0.226 52.323 52.037 0.101 0.000 1.589 77 A CB 0.074 19.121 19.000 0.079 0.000 1.485 77 A HN 0.245 nan 8.150 nan 0.000 0.472 78 D N 0.878 121.388 120.400 0.183 0.000 2.372 78 D HA 0.567 5.207 4.640 -0.000 0.000 0.243 78 D C 0.096 176.624 176.300 0.380 0.000 1.121 78 D CA 1.360 55.516 54.000 0.261 0.000 0.898 78 D CB 1.439 42.382 40.800 0.239 0.000 1.202 78 D HN 0.796 nan 8.370 nan 0.000 0.428 79 A N 1.651 124.697 122.820 0.376 0.000 2.612 79 A HA 0.563 4.883 4.320 -0.000 0.000 0.293 79 A C -1.072 176.709 177.584 0.328 0.000 1.075 79 A CA -0.707 51.521 52.037 0.318 0.000 0.680 79 A CB 1.864 20.978 19.000 0.189 0.000 1.279 79 A HN 0.487 nan 8.150 nan 0.000 0.411 80 E N -0.084 120.280 120.200 0.273 0.000 2.356 80 E HA 0.537 4.887 4.350 -0.000 0.000 0.275 80 E C -1.106 175.599 176.600 0.175 0.000 0.904 80 E CA -0.797 55.751 56.400 0.246 0.000 0.757 80 E CB 2.558 32.459 29.700 0.335 0.000 1.232 80 E HN 0.660 nan 8.360 nan 0.000 0.442 81 R N 2.770 123.368 120.500 0.165 0.000 2.451 81 R HA 0.500 4.840 4.340 -0.000 0.000 0.307 81 R C -1.310 175.098 176.300 0.179 0.000 0.965 81 R CA -0.697 55.499 56.100 0.161 0.000 0.865 81 R CB 0.964 31.358 30.300 0.156 0.000 1.174 81 R HN 0.395 nan 8.270 nan 0.000 0.455 82 L N 5.365 126.722 121.223 0.225 0.000 2.272 82 L HA 0.517 4.857 4.340 -0.000 0.000 0.289 82 L C -0.866 176.170 176.870 0.277 0.000 1.032 82 L CA -0.976 54.024 54.840 0.265 0.000 0.810 82 L CB 1.078 43.334 42.059 0.329 0.000 1.205 82 L HN 0.741 nan 8.230 nan 0.000 0.422 83 I N 5.628 126.326 120.570 0.213 0.000 2.291 83 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 83 I C -0.768 175.454 176.117 0.175 0.000 1.050 83 I CA -0.300 61.109 61.300 0.182 0.000 1.245 83 I CB 0.885 38.967 38.000 0.138 0.000 1.405 83 I HN 0.473 nan 8.210 nan 0.000 0.478 84 F N 8.331 128.277 119.950 -0.007 0.000 2.361 84 F HA 0.451 4.978 4.527 -0.000 0.000 0.364 84 F C -0.339 175.416 175.800 -0.074 0.000 1.120 84 F CA -0.831 57.042 58.000 -0.211 0.000 1.102 84 F CB 0.895 39.549 39.000 -0.576 0.000 1.183 84 F HN 0.050 nan 8.300 nan 0.000 0.476 85 V N 6.803 126.361 119.914 -0.594 0.000 2.427 85 V HA 0.107 4.226 4.120 -0.000 0.000 0.268 85 V C 0.803 176.288 176.094 -1.015 0.000 1.046 85 V CA 0.540 62.496 62.300 -0.572 0.000 0.970 85 V CB 0.512 32.053 31.823 -0.469 0.000 1.001 85 V HN 0.983 nan 8.190 nan 0.000 0.476 86 S N 4.430 119.673 115.700 -0.762 0.000 2.452 86 S HA 0.246 4.716 4.470 -0.000 0.000 0.225 86 S C 0.626 175.043 174.600 -0.306 0.000 1.057 86 S CA 0.465 58.301 58.200 -0.606 0.000 0.949 86 S CB 0.229 63.374 63.200 -0.091 0.000 0.836 86 S HN 0.734 nan 8.310 nan 0.000 0.518 87 K N 0.391 120.674 120.400 -0.196 0.000 2.523 87 K HA 0.676 4.996 4.320 -0.000 0.000 0.257 87 K C -1.764 174.765 176.600 -0.118 0.000 0.932 87 K CA -0.567 55.579 56.287 -0.235 0.000 0.812 87 K CB 2.162 34.561 32.500 -0.168 0.000 1.326 87 K HN 0.197 nan 8.250 nan 0.000 0.433 88 A N 2.057 124.826 122.820 -0.085 0.000 2.398 88 A HA 0.642 4.962 4.320 -0.000 0.000 0.301 88 A C -1.688 175.856 177.584 -0.067 0.000 1.041 88 A CA -0.478 51.531 52.037 -0.047 0.000 0.711 88 A CB 1.474 20.635 19.000 0.268 0.000 1.240 88 A HN 0.685 nan 8.150 nan 0.000 0.420 89 D N 0.221 120.491 120.400 -0.218 0.000 2.661 89 D HA 0.735 5.375 4.640 -0.000 0.000 0.228 89 D C -0.283 176.096 176.300 0.133 0.000 1.210 89 D CA 0.420 54.403 54.000 -0.027 0.000 0.826 89 D CB 2.210 42.974 40.800 -0.061 0.000 1.542 89 D HN 0.731 nan 8.370 nan 0.000 0.447 90 T N -0.902 113.818 114.554 0.278 0.000 2.888 90 T HA 0.630 4.980 4.350 -0.000 0.000 0.288 90 T C 0.129 174.929 174.700 0.166 0.000 1.063 90 T CA -0.715 61.564 62.100 0.298 0.000 1.010 90 T CB 1.510 70.518 68.868 0.233 0.000 1.214 90 T HN 0.410 nan 8.240 nan 0.000 0.533 91 N N -1.682 116.986 118.700 -0.055 0.000 2.039 91 N HA 0.249 4.989 4.740 -0.000 0.000 0.228 91 N C 0.824 176.132 175.510 -0.337 0.000 1.369 91 N CA 0.125 53.051 53.050 -0.206 0.000 0.806 91 N CB -0.037 38.173 38.487 -0.461 0.000 1.190 91 N HN 1.408 nan 8.380 nan 0.000 0.506 92 G N 0.785 109.498 108.800 -0.145 0.000 2.325 92 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.274 92 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.274 92 G C -0.517 174.169 174.900 -0.356 0.000 0.921 92 G CA 0.584 45.570 45.100 -0.190 0.000 1.340 92 G HN 0.571 nan 8.290 nan 0.000 0.447 93 Y N -1.035 119.313 120.300 0.080 0.000 2.830 93 Y HA 0.256 4.806 4.550 -0.000 0.000 0.248 93 Y C 1.337 177.277 175.900 0.065 0.000 1.119 93 Y CA -0.600 57.543 58.100 0.071 0.000 1.164 93 Y CB 0.209 38.725 38.460 0.093 0.000 1.237 93 Y HN 0.860 nan 8.280 nan 0.000 0.598 94 C N -1.511 117.853 119.300 0.107 0.000 2.281 94 C HA 0.418 4.878 4.460 -0.000 0.000 0.323 94 C C 0.982 176.020 174.990 0.080 0.000 1.270 94 C CA -0.891 58.135 59.018 0.013 0.000 1.559 94 C CB 0.038 27.391 27.740 -0.646 0.000 2.239 94 C HN 0.488 nan 8.230 nan 0.000 0.488 95 N N 0.748 119.593 118.700 0.241 0.000 2.588 95 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 95 N C 0.830 176.390 175.510 0.084 0.000 1.094 95 N CA 1.189 54.313 53.050 0.123 0.000 0.921 95 N CB 0.093 38.616 38.487 0.060 0.000 0.959 95 N HN 0.903 nan 8.380 nan 0.000 0.448 96 T N -0.506 114.026 114.554 -0.036 0.000 2.927 96 T HA 0.415 4.765 4.350 -0.000 0.000 0.286 96 T C -1.014 173.588 174.700 -0.163 0.000 1.040 96 T CA -0.927 61.091 62.100 -0.137 0.000 1.010 96 T CB 0.884 69.585 68.868 -0.279 0.000 1.177 96 T HN -0.189 nan 8.240 nan 0.000 0.546 97 R N 1.797 122.227 120.500 -0.116 0.000 2.338 97 R HA 0.595 4.935 4.340 -0.000 0.000 0.317 97 R C -0.562 175.673 176.300 -0.108 0.000 0.968 97 R CA -0.524 55.510 56.100 -0.109 0.000 0.849 97 R CB 1.275 31.515 30.300 -0.099 0.000 1.128 97 R HN 0.608 nan 8.270 nan 0.000 0.448 98 V N -1.325 118.534 119.914 -0.092 0.000 3.001 98 V HA 0.515 4.635 4.120 -0.000 0.000 0.314 98 V C 0.080 176.134 176.094 -0.068 0.000 1.099 98 V CA -0.962 61.281 62.300 -0.094 0.000 0.989 98 V CB 2.180 33.941 31.823 -0.103 0.000 1.040 98 V HN 0.639 nan 8.190 nan 0.000 0.434 99 S N 1.287 116.927 115.700 -0.100 0.000 2.485 99 S HA 0.305 4.775 4.470 -0.000 0.000 0.312 99 S C 0.865 175.413 174.600 -0.087 0.000 1.102 99 S CA -0.311 57.842 58.200 -0.079 0.000 1.066 99 S CB 0.250 63.385 63.200 -0.110 0.000 1.102 99 S HN 0.757 nan 8.310 nan 0.000 0.519 100 V N 6.375 126.297 119.914 0.012 0.000 2.490 100 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 100 V C 2.583 178.703 176.094 0.043 0.000 1.061 100 V CA 1.947 64.254 62.300 0.012 0.000 1.064 100 V CB -0.756 31.196 31.823 0.214 0.000 0.670 100 V HN 0.786 nan 8.190 nan 0.000 0.461 101 R N 0.280 120.810 120.500 0.050 0.000 2.081 101 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 101 R C 2.007 178.058 176.300 -0.415 0.000 1.131 101 R CA 2.059 57.854 56.100 -0.509 0.000 0.960 101 R CB -0.265 29.669 30.300 -0.610 0.000 0.856 101 R HN 0.510 nan 8.270 nan 0.000 0.436 102 D N 0.275 120.526 120.400 -0.249 0.000 2.123 102 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 102 D C 1.989 178.144 176.300 -0.241 0.000 0.976 102 D CA 1.150 55.029 54.000 -0.202 0.000 0.831 102 D CB -0.102 40.611 40.800 -0.144 0.000 0.974 102 D HN 0.319 nan 8.370 nan 0.000 0.469 103 I N 1.237 121.627 120.570 -0.300 0.000 2.118 103 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 103 I C 2.350 178.260 176.117 -0.346 0.000 1.070 103 I CA 1.268 62.335 61.300 -0.387 0.000 1.327 103 I CB -0.657 36.972 38.000 -0.619 0.000 1.034 103 I HN -0.005 nan 8.210 nan 0.000 0.405 104 T N 0.661 115.036 114.554 -0.299 0.000 2.652 104 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 104 T C 1.927 176.541 174.700 -0.142 0.000 1.039 104 T CA 1.669 63.692 62.100 -0.127 0.000 1.153 104 T CB -0.316 68.495 68.868 -0.095 0.000 0.863 104 T HN 0.309 nan 8.240 nan 0.000 0.428 105 K N 0.490 120.769 120.400 -0.201 0.000 2.020 105 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 105 K C 2.213 178.700 176.600 -0.187 0.000 1.050 105 K CA 1.446 57.643 56.287 -0.150 0.000 0.929 105 K CB -0.275 32.138 32.500 -0.144 0.000 0.714 105 K HN 0.163 nan 8.250 nan 0.000 0.443 106 I N 1.691 122.121 120.570 -0.234 0.000 2.286 106 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 106 I C 2.252 178.109 176.117 -0.433 0.000 1.115 106 I CA 1.253 62.353 61.300 -0.333 0.000 1.392 106 I CB -0.722 37.133 38.000 -0.242 0.000 1.065 106 I HN 0.267 nan 8.210 nan 0.000 0.418 107 I N -0.408 119.949 120.570 -0.355 0.000 2.493 107 I HA -0.275 3.895 4.170 -0.000 0.000 0.254 107 I C 2.243 178.206 176.117 -0.257 0.000 1.160 107 I CA 0.680 61.735 61.300 -0.408 0.000 1.445 107 I CB -0.182 37.501 38.000 -0.529 0.000 1.086 107 I HN 0.153 nan 8.210 nan 0.000 0.433 108 L N 0.265 121.379 121.223 -0.181 0.000 2.095 108 L HA -0.105 4.234 4.340 -0.000 0.000 0.204 108 L C 2.426 179.192 176.870 -0.173 0.000 1.080 108 L CA 1.631 56.415 54.840 -0.094 0.000 0.759 108 L CB -0.881 41.176 42.059 -0.003 0.000 0.914 108 L HN 0.186 nan 8.230 nan 0.000 0.439 109 E N -1.281 118.743 120.200 -0.293 0.000 2.160 109 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 109 E C 2.058 178.362 176.600 -0.493 0.000 0.991 109 E CA 1.258 57.422 56.400 -0.393 0.000 0.810 109 E CB -0.160 29.204 29.700 -0.561 0.000 0.742 109 E HN 0.395 nan 8.360 nan 0.000 0.466 110 F N 1.408 120.921 119.950 -0.729 0.000 2.074 110 F HA -0.103 4.424 4.527 -0.000 0.000 0.293 110 F C 2.092 177.774 175.800 -0.197 0.000 1.116 110 F CA 1.128 58.855 58.000 -0.455 0.000 1.212 110 F CB -0.467 38.288 39.000 -0.409 0.000 0.998 110 F HN -0.144 nan 8.300 nan 0.000 0.471 111 I N 0.357 120.627 120.570 -0.499 0.000 2.315 111 I HA -0.339 3.831 4.170 -0.000 0.000 0.251 111 I C 2.451 178.416 176.117 -0.254 0.000 1.125 111 I CA 1.321 62.381 61.300 -0.400 0.000 1.392 111 I CB -0.582 37.386 38.000 -0.054 0.000 1.065 111 I HN 0.265 nan 8.210 nan 0.000 0.424 112 L N 0.341 121.446 121.223 -0.197 0.000 2.201 112 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 112 L C 2.499 179.273 176.870 -0.161 0.000 1.105 112 L CA 1.507 56.271 54.840 -0.128 0.000 0.775 112 L CB -0.346 41.643 42.059 -0.115 0.000 0.913 112 L HN 0.363 nan 8.230 nan 0.000 0.440 113 S N -1.006 114.567 115.700 -0.211 0.000 2.593 113 S HA 0.143 4.613 4.470 -0.000 0.000 0.217 113 S C 0.731 175.200 174.600 -0.219 0.000 0.966 113 S CA -0.366 57.744 58.200 -0.151 0.000 0.914 113 S CB -0.481 62.707 63.200 -0.020 0.000 0.776 113 S HN 0.216 nan 8.310 nan 0.000 0.523 114 I N 3.301 123.678 120.570 -0.323 0.000 2.379 114 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 114 I C 0.336 176.266 176.117 -0.311 0.000 1.063 114 I CA -0.425 60.627 61.300 -0.414 0.000 1.351 114 I CB 0.358 38.036 38.000 -0.536 0.000 1.410 114 I HN 0.182 nan 8.210 nan 0.000 0.505 115 D N 9.830 130.018 120.400 -0.352 0.000 2.520 115 D HA -0.033 4.607 4.640 -0.000 0.000 0.243 115 D C -1.555 174.580 176.300 -0.276 0.000 1.160 115 D CA -1.133 52.710 54.000 -0.261 0.000 0.877 115 D CB 1.425 42.056 40.800 -0.281 0.000 1.150 115 D HN 0.265 nan 8.370 nan 0.000 0.494 116 P HA -0.134 nan 4.420 nan 0.000 0.218 116 P C 0.537 177.876 177.300 0.065 0.000 1.146 116 P CA 1.233 64.387 63.100 0.089 0.000 0.813 116 P CB 0.170 31.948 31.700 0.130 0.000 0.778 117 N N -2.288 116.417 118.700 0.009 0.000 2.459 117 N HA -0.160 4.580 4.740 -0.000 0.000 0.181 117 N C 1.521 177.037 175.510 0.009 0.000 1.046 117 N CA 0.193 53.290 53.050 0.080 0.000 0.904 117 N CB -0.689 37.923 38.487 0.207 0.000 0.964 117 N HN 0.184 nan 8.380 nan 0.000 0.444 118 Y N 0.487 120.482 120.300 -0.510 0.000 2.165 118 Y HA -0.328 4.222 4.550 -0.000 0.000 0.286 118 Y C 1.279 177.009 175.900 -0.284 0.000 1.155 118 Y CA 1.659 59.367 58.100 -0.653 0.000 1.164 118 Y CB -0.309 37.471 38.460 -1.132 0.000 0.978 118 Y HN 0.095 nan 8.280 nan 0.000 0.513 119 Y N -1.001 119.265 120.300 -0.057 0.000 2.220 119 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 119 Y C 2.262 178.100 175.900 -0.102 0.000 1.129 119 Y CA 0.696 58.732 58.100 -0.107 0.000 1.161 119 Y CB -0.863 37.590 38.460 -0.010 0.000 0.997 119 Y HN 0.111 nan 8.280 nan 0.000 0.522 120 L N 0.353 121.642 121.223 0.110 0.000 2.042 120 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 120 L C 2.179 179.066 176.870 0.029 0.000 1.076 120 L CA 1.715 56.594 54.840 0.065 0.000 0.749 120 L CB -1.665 40.440 42.059 0.077 0.000 0.893 120 L HN 0.356 nan 8.230 nan 0.000 0.432 121 Q N -0.450 119.366 119.800 0.027 0.000 2.234 121 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 121 Q C 2.016 178.004 176.000 -0.020 0.000 0.980 121 Q CA 1.296 57.112 55.803 0.022 0.000 0.869 121 Q CB -0.143 28.637 28.738 0.070 0.000 0.912 121 Q HN 0.519 nan 8.270 nan 0.000 0.436 122 K N 0.164 120.524 120.400 -0.067 0.000 2.296 122 K HA 0.044 4.364 4.320 -0.000 0.000 0.200 122 K C 0.358 176.934 176.600 -0.042 0.000 1.048 122 K CA 0.108 56.351 56.287 -0.074 0.000 0.966 122 K CB 0.313 32.734 32.500 -0.131 0.000 0.754 122 K HN -0.044 nan 8.250 nan 0.000 0.466 123 V N 2.758 122.655 119.914 -0.028 0.000 2.655 123 V HA -0.024 4.096 4.120 -0.000 0.000 0.300 123 V C 0.192 176.276 176.094 -0.016 0.000 1.044 123 V CA 0.305 62.592 62.300 -0.022 0.000 1.095 123 V CB 0.602 32.416 31.823 -0.015 0.000 0.952 123 V HN 0.154 nan 8.190 nan 0.000 0.485 124 K N 5.625 126.015 120.400 -0.017 0.000 2.376 124 K HA 0.517 4.837 4.320 -0.000 0.000 0.257 124 K C -2.158 174.435 176.600 -0.011 0.000 0.939 124 K CA -1.384 54.896 56.287 -0.011 0.000 0.809 124 K CB 1.892 34.386 32.500 -0.011 0.000 1.121 124 K HN 0.623 nan 8.250 nan 0.000 0.425 125 P HA 0.159 nan 4.420 nan 0.000 0.274 125 P C -0.670 176.629 177.300 -0.002 0.000 1.256 125 P CA -0.608 62.490 63.100 -0.004 0.000 0.795 125 P CB 0.566 32.265 31.700 -0.002 0.000 1.038 126 A N 1.082 123.903 122.820 0.002 0.000 2.603 126 A HA 0.119 4.439 4.320 -0.000 0.000 0.235 126 A C 0.441 178.030 177.584 0.008 0.000 1.035 126 A CA 0.345 52.386 52.037 0.006 0.000 0.755 126 A CB -0.754 18.252 19.000 0.009 0.000 0.954 126 A HN 0.503 nan 8.150 nan 0.000 0.511 127 I N 3.172 123.750 120.570 0.013 0.000 2.406 127 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 127 I C 0.994 177.126 176.117 0.026 0.000 0.999 127 I CA -0.737 60.572 61.300 0.014 0.000 1.124 127 I CB 1.484 39.490 38.000 0.010 0.000 1.289 127 I HN 1.028 nan 8.210 nan 0.000 0.441 128 R N 4.891 125.407 120.500 0.026 0.000 2.715 128 R HA -0.065 4.275 4.340 -0.000 0.000 0.266 128 R C -0.260 176.068 176.300 0.047 0.000 0.981 128 R CA 0.501 56.622 56.100 0.035 0.000 1.105 128 R CB 0.454 30.774 30.300 0.034 0.000 0.953 128 R HN 0.746 nan 8.270 nan 0.000 0.432 181 C N 2.699 122.052 119.300 0.089 0.000 2.303 181 C HA 0.588 5.048 4.460 -0.000 0.000 0.341 181 C C -1.022 174.022 174.990 0.090 0.000 1.244 181 C CA -1.439 57.627 59.018 0.081 0.000 1.765 181 C CB -0.054 27.724 27.740 0.064 0.000 2.379 181 C HN 0.741 nan 8.230 nan 0.000 0.530 182 P HA -0.133 nan 4.420 nan 0.000 0.215 182 P C 1.744 179.093 177.300 0.081 0.000 1.153 182 P CA 1.209 64.360 63.100 0.084 0.000 0.853 182 P CB -0.109 31.636 31.700 0.075 0.000 0.788 183 R N 0.495 121.032 120.500 0.061 0.000 2.249 183 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 183 R C 0.939 177.263 176.300 0.040 0.000 1.121 183 R CA 1.371 57.495 56.100 0.040 0.000 0.997 183 R CB -0.088 30.222 30.300 0.017 0.000 0.867 183 R HN 0.402 nan 8.270 nan 0.000 0.465 184 E N -0.569 119.675 120.200 0.072 0.000 2.968 184 E HA 0.142 4.492 4.350 -0.000 0.000 0.202 184 E C -0.117 176.629 176.600 0.244 0.000 0.979 184 E CA -0.292 56.157 56.400 0.081 0.000 1.192 184 E CB 0.046 29.753 29.700 0.013 0.000 1.059 184 E HN 0.157 nan 8.360 nan 0.000 0.470 185 I N 1.803 122.530 120.570 0.262 0.000 2.365 185 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 185 I C -0.282 176.007 176.117 0.288 0.000 1.004 185 I CA -0.936 60.518 61.300 0.256 0.000 1.311 185 I CB 1.076 39.183 38.000 0.178 0.000 1.401 185 I HN 0.270 nan 8.210 nan 0.000 0.491 186 L N 7.605 128.953 121.223 0.209 0.000 2.410 186 L HA 0.207 4.547 4.340 -0.000 0.000 0.273 186 L C 0.091 176.957 176.870 -0.008 0.000 1.152 186 L CA 0.103 54.883 54.840 -0.100 0.000 0.855 186 L CB 0.950 42.973 42.059 -0.061 0.000 1.129 186 L HN 0.704 nan 8.230 nan 0.000 0.463 187 T N 3.582 118.113 114.554 -0.038 0.000 2.807 187 T HA 0.494 4.844 4.350 -0.000 0.000 0.279 187 T C -0.564 174.201 174.700 0.107 0.000 0.993 187 T CA -0.797 61.363 62.100 0.100 0.000 0.970 187 T CB 1.406 70.362 68.868 0.146 0.000 0.950 187 T HN 0.611 nan 8.240 nan 0.000 0.441 188 K N 3.484 123.950 120.400 0.111 0.000 2.318 188 K HA 0.698 5.018 4.320 -0.000 0.000 0.249 188 K C -0.907 175.752 176.600 0.098 0.000 0.942 188 K CA -0.928 55.399 56.287 0.067 0.000 0.808 188 K CB 2.406 34.965 32.500 0.098 0.000 1.189 188 K HN 0.601 nan 8.250 nan 0.000 0.428 189 I N 1.443 122.030 120.570 0.029 0.000 2.545 189 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 189 I C -0.869 175.290 176.117 0.070 0.000 1.040 189 I CA -0.860 60.469 61.300 0.048 0.000 1.068 189 I CB 1.861 39.854 38.000 -0.012 0.000 1.251 189 I HN 0.564 nan 8.210 nan 0.000 0.424 190 C N 6.302 125.681 119.300 0.132 0.000 2.698 190 C HA 0.825 5.284 4.460 -0.000 0.000 0.309 190 C C -0.571 174.517 174.990 0.164 0.000 1.186 190 C CA -0.786 58.376 59.018 0.240 0.000 1.474 190 C CB 1.770 29.806 27.740 0.492 0.000 2.020 190 C HN 0.772 nan 8.230 nan 0.000 0.474 191 L N 1.517 122.829 121.223 0.149 0.000 2.556 191 L HA 0.763 5.103 4.340 -0.000 0.000 0.257 191 L C -2.215 174.723 176.870 0.114 0.000 0.955 191 L CA -0.415 54.403 54.840 -0.037 0.000 0.850 191 L CB 1.828 43.642 42.059 -0.409 0.000 1.398 191 L HN 0.643 nan 8.230 nan 0.000 0.412 192 F N 2.797 122.745 119.950 -0.004 0.000 2.513 192 F HA 0.451 4.978 4.527 -0.000 0.000 0.358 192 F C 0.110 175.918 175.800 0.013 0.000 1.118 192 F CA -0.355 57.706 58.000 0.101 0.000 1.037 192 F CB 1.538 40.682 39.000 0.241 0.000 1.276 192 F HN 0.563 nan 8.300 nan 0.000 0.446 193 T N 3.719 118.264 114.554 -0.016 0.000 2.738 193 T HA 0.346 4.696 4.350 -0.000 0.000 0.294 193 T C -0.259 174.558 174.700 0.195 0.000 0.914 193 T CA -0.575 61.591 62.100 0.111 0.000 1.052 193 T CB 0.369 69.323 68.868 0.142 0.000 0.897 193 T HN 0.749 nan 8.240 nan 0.000 0.522 194 R N 5.069 125.748 120.500 0.297 0.000 2.468 194 R HA 0.393 4.733 4.340 -0.000 0.000 0.302 194 R C -2.750 173.704 176.300 0.257 0.000 1.041 194 R CA -2.044 54.210 56.100 0.257 0.000 0.899 194 R CB 1.541 32.025 30.300 0.307 0.000 1.167 194 R HN 0.486 nan 8.270 nan 0.000 0.483 195 P HA 0.218 nan 4.420 nan 0.000 0.269 195 P C -1.184 176.164 177.300 0.080 0.000 1.209 195 P CA -0.108 63.069 63.100 0.128 0.000 0.776 195 P CB 1.642 33.364 31.700 0.037 0.000 0.876 196 A N 1.426 124.262 122.820 0.027 0.000 2.581 196 A HA 0.511 4.831 4.320 -0.000 0.000 0.290 196 A C 1.193 178.674 177.584 -0.173 0.000 1.119 196 A CA -0.274 51.658 52.037 -0.174 0.000 0.670 196 A CB 0.438 19.090 19.000 -0.580 0.000 1.280 196 A HN 0.370 nan 8.150 nan 0.000 0.425 197 S N 0.393 115.979 115.700 -0.191 0.000 2.344 197 S HA -0.017 4.453 4.470 -0.000 0.000 0.217 197 S C 0.801 175.340 174.600 -0.101 0.000 1.033 197 S CA 1.592 59.724 58.200 -0.113 0.000 1.017 197 S CB -0.329 62.817 63.200 -0.089 0.000 0.941 197 S HN 0.967 nan 8.310 nan 0.000 0.430 198 Q N -1.348 118.350 119.800 -0.169 0.000 2.456 198 Q HA 0.442 4.782 4.340 -0.000 0.000 0.284 198 Q C -1.122 174.755 176.000 -0.203 0.000 1.061 198 Q CA -0.703 55.053 55.803 -0.078 0.000 0.799 198 Q CB 1.068 29.828 28.738 0.036 0.000 1.445 198 Q HN 0.300 nan 8.270 nan 0.000 0.411 199 Y N -0.233 120.060 120.300 -0.011 0.000 2.619 199 Y HA 0.248 4.798 4.550 -0.000 0.000 0.273 199 Y C 1.186 177.033 175.900 -0.089 0.000 1.175 199 Y CA 0.122 58.202 58.100 -0.032 0.000 1.157 199 Y CB 0.970 39.413 38.460 -0.028 0.000 1.329 199 Y HN 0.459 nan 8.280 nan 0.000 0.503 200 L N -1.473 119.711 121.223 -0.064 0.000 2.717 200 L HA 0.283 4.623 4.340 -0.000 0.000 0.239 200 L C -0.909 175.716 176.870 -0.407 0.000 1.086 200 L CA 0.679 55.337 54.840 -0.303 0.000 0.897 200 L CB -0.303 41.418 42.059 -0.564 0.000 1.214 200 L HN -0.048 nan 8.230 nan 0.000 0.508 201 F N 1.819 121.757 119.950 -0.020 0.000 2.311 201 F HA 0.464 4.991 4.527 -0.000 0.000 0.371 201 F C -2.079 173.803 175.800 0.137 0.000 1.083 201 F CA -3.295 54.621 58.000 -0.139 0.000 1.113 201 F CB 0.402 39.063 39.000 -0.565 0.000 1.349 201 F HN -0.184 nan 8.300 nan 0.000 0.470 202 P HA 0.022 nan 4.420 nan 0.000 0.264 202 P C 0.200 177.697 177.300 0.328 0.000 1.193 202 P CA 0.672 63.955 63.100 0.305 0.000 0.763 202 P CB 0.443 32.292 31.700 0.248 0.000 0.810 203 D N 0.907 121.429 120.400 0.205 0.000 3.046 203 D HA -0.167 4.473 4.640 -0.000 0.000 0.210 203 D C 0.893 177.320 176.300 0.213 0.000 1.124 203 D CA 1.687 55.793 54.000 0.177 0.000 0.986 203 D CB -1.337 39.560 40.800 0.160 0.000 1.118 203 D HN 0.542 nan 8.370 nan 0.000 0.416 204 S N -1.321 114.534 115.700 0.258 0.000 2.555 204 S HA -0.001 4.469 4.470 -0.000 0.000 0.230 204 S C 1.858 176.518 174.600 0.100 0.000 0.978 204 S CA 0.972 59.306 58.200 0.222 0.000 0.934 204 S CB 0.274 63.582 63.200 0.180 0.000 0.766 204 S HN 0.213 nan 8.310 nan 0.000 0.533 205 S N 2.030 117.781 115.700 0.086 0.000 2.400 205 S HA -0.093 4.377 4.470 -0.000 0.000 0.232 205 S C 1.761 176.379 174.600 0.031 0.000 1.025 205 S CA 1.496 59.719 58.200 0.039 0.000 0.993 205 S CB -0.252 62.963 63.200 0.026 0.000 0.808 205 S HN 0.501 nan 8.310 nan 0.000 0.478 206 K N 2.185 122.618 120.400 0.054 0.000 1.978 206 K HA 0.008 4.328 4.320 -0.000 0.000 0.221 206 K C 0.787 177.400 176.600 0.022 0.000 1.036 206 K CA 0.567 56.882 56.287 0.047 0.000 0.996 206 K CB -0.765 31.782 32.500 0.078 0.000 0.755 206 K HN 0.206 nan 8.250 nan 0.000 0.445 207 N N 1.523 120.239 118.700 0.027 0.000 3.044 207 N HA -0.203 4.537 4.740 -0.000 0.000 0.308 207 N C -0.146 175.319 175.510 -0.075 0.000 1.097 207 N CA 0.763 53.779 53.050 -0.057 0.000 0.828 207 N CB -0.361 37.955 38.487 -0.286 0.000 0.968 207 N HN 0.285 nan 8.380 nan 0.000 0.623 208 S N 2.046 117.728 115.700 -0.030 0.000 2.472 208 S HA -0.253 4.217 4.470 -0.000 0.000 0.292 208 S C 0.999 175.571 174.600 -0.046 0.000 1.175 208 S CA 1.513 59.696 58.200 -0.027 0.000 1.249 208 S CB -0.185 63.005 63.200 -0.016 0.000 1.208 208 S HN 0.562 nan 8.310 nan 0.000 0.442 209 K N 2.510 122.867 120.400 -0.072 0.000 2.333 209 K HA 0.229 4.549 4.320 -0.000 0.000 0.241 209 K C -0.359 176.186 176.600 -0.092 0.000 1.193 209 K CA 0.140 56.382 56.287 -0.076 0.000 1.142 209 K CB -0.002 32.453 32.500 -0.075 0.000 1.731 209 K HN 0.380 nan 8.250 nan 0.000 0.344 210 K N 2.175 122.539 120.400 -0.059 0.000 2.626 210 K HA 0.120 4.440 4.320 -0.000 0.000 0.223 210 K C -0.931 175.695 176.600 0.045 0.000 0.992 210 K CA -0.498 55.767 56.287 -0.036 0.000 1.024 210 K CB 0.383 32.842 32.500 -0.068 0.000 1.225 210 K HN 0.433 nan 8.250 nan 0.000 0.498 211 H N 4.329 123.361 119.070 -0.063 0.000 3.094 211 H HA 0.031 4.587 4.556 -0.000 0.000 0.320 211 H C -0.549 174.728 175.328 -0.085 0.000 1.000 211 H CA 0.361 56.367 56.048 -0.070 0.000 1.413 211 H CB 0.513 30.229 29.762 -0.076 0.000 1.405 211 H HN 0.480 nan 8.280 nan 0.000 0.586 212 I N 6.411 126.903 120.570 -0.130 0.000 2.447 212 I HA 0.039 4.209 4.170 -0.000 0.000 0.287 212 I C -0.795 175.121 176.117 -0.335 0.000 1.023 212 I CA -0.860 60.322 61.300 -0.198 0.000 1.083 212 I CB 1.521 39.468 38.000 -0.088 0.000 1.245 212 I HN 0.338 nan 8.210 nan 0.000 0.434 213 L N 6.397 127.384 121.223 -0.393 0.000 2.466 213 L HA 0.321 4.661 4.340 -0.000 0.000 0.257 213 L C 0.530 177.291 176.870 -0.182 0.000 1.189 213 L CA -0.125 54.501 54.840 -0.357 0.000 0.813 213 L CB 0.150 41.975 42.059 -0.389 0.000 1.118 213 L HN 0.624 nan 8.230 nan 0.000 0.471 214 N N -0.362 118.265 118.700 -0.122 0.000 2.477 214 N HA 0.221 4.960 4.740 -0.000 0.000 0.284 214 N C 0.836 176.327 175.510 -0.031 0.000 1.182 214 N CA -0.022 52.992 53.050 -0.060 0.000 0.949 214 N CB 0.920 39.382 38.487 -0.041 0.000 1.204 214 N HN 0.584 nan 8.380 nan 0.000 0.526 215 G N 0.739 109.534 108.800 -0.009 0.000 2.783 215 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.225 215 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.225 215 G C 1.010 175.914 174.900 0.007 0.000 1.191 215 G CA 1.351 46.457 45.100 0.010 0.000 0.774 215 G HN 0.832 nan 8.290 nan 0.000 0.632 216 E N 0.185 120.381 120.200 -0.006 0.000 2.047 216 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 216 E C 2.403 179.007 176.600 0.007 0.000 0.987 216 E CA 1.282 57.673 56.400 -0.014 0.000 0.799 216 E CB -0.176 29.519 29.700 -0.008 0.000 0.752 216 E HN 0.633 nan 8.360 nan 0.000 0.449 217 E N 0.228 120.430 120.200 0.004 0.000 2.058 217 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 217 E C 2.224 178.844 176.600 0.033 0.000 0.997 217 E CA 1.246 57.651 56.400 0.008 0.000 0.801 217 E CB -0.143 29.527 29.700 -0.050 0.000 0.746 217 E HN 0.180 nan 8.360 nan 0.000 0.450 218 L N 0.495 121.719 121.223 0.002 0.000 2.191 218 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 218 L C 2.103 179.111 176.870 0.230 0.000 1.103 218 L CA 1.642 56.513 54.840 0.051 0.000 0.769 218 L CB -0.262 41.820 42.059 0.039 0.000 0.908 218 L HN 0.278 nan 8.230 nan 0.000 0.438 219 M N -1.427 118.257 119.600 0.140 0.000 2.419 219 M HA -0.123 4.356 4.480 -0.000 0.000 0.264 219 M C 1.726 178.085 176.300 0.098 0.000 1.082 219 M CA 1.296 56.659 55.300 0.105 0.000 1.119 219 M CB -0.048 32.511 32.600 -0.068 0.000 1.398 219 M HN 0.261 nan 8.290 nan 0.000 0.453 220 K N -1.293 119.193 120.400 0.144 0.000 2.314 220 K HA -0.115 4.205 4.320 -0.000 0.000 0.198 220 K C 1.493 178.278 176.600 0.309 0.000 1.045 220 K CA 0.786 57.220 56.287 0.246 0.000 0.988 220 K CB -0.069 32.586 32.500 0.260 0.000 0.783 220 K HN 0.388 nan 8.250 nan 0.000 0.484 221 W N 0.842 122.179 121.300 0.061 0.000 2.381 221 W HA -0.162 4.498 4.660 -0.000 0.000 0.321 221 W C 1.479 178.024 176.519 0.043 0.000 1.196 221 W CA 1.338 58.670 57.345 -0.022 0.000 1.304 221 W CB -0.528 28.831 29.460 -0.168 0.000 1.166 221 W HN 0.034 nan 8.180 nan 0.000 0.473 222 W N 0.544 122.071 121.300 0.379 0.000 2.338 222 W HA -0.116 4.543 4.660 -0.000 0.000 0.304 222 W C 2.664 179.243 176.519 0.100 0.000 1.212 222 W CA 1.712 59.164 57.345 0.179 0.000 1.264 222 W CB -1.056 28.536 29.460 0.220 0.000 1.142 222 W HN 0.056 nan 8.180 nan 0.000 0.512 223 G N 0.233 109.238 108.800 0.342 0.000 2.529 223 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.219 223 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.219 223 G C 1.319 176.327 174.900 0.180 0.000 1.177 223 G CA 1.273 46.484 45.100 0.185 0.000 0.773 223 G HN 0.288 nan 8.290 nan 0.000 0.573 224 F N 1.317 121.292 119.950 0.042 0.000 2.126 224 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 224 F C 2.558 178.335 175.800 -0.038 0.000 1.096 224 F CA 1.443 59.428 58.000 -0.024 0.000 1.255 224 F CB -0.101 38.836 39.000 -0.104 0.000 0.997 224 F HN 0.130 nan 8.300 nan 0.000 0.479 225 I N -0.069 120.547 120.570 0.076 0.000 2.142 225 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 225 I C 2.324 178.472 176.117 0.051 0.000 1.078 225 I CA 1.331 62.627 61.300 -0.007 0.000 1.343 225 I CB -0.666 37.283 38.000 -0.085 0.000 1.046 225 I HN 0.147 nan 8.210 nan 0.000 0.405 226 L N 0.234 121.568 121.223 0.184 0.000 2.191 226 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 226 L C 2.128 179.098 176.870 0.166 0.000 1.103 226 L CA 1.186 56.137 54.840 0.185 0.000 0.769 226 L CB -0.688 41.550 42.059 0.298 0.000 0.908 226 L HN 0.318 nan 8.230 nan 0.000 0.438 227 D N 0.216 120.754 120.400 0.230 0.000 2.097 227 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 227 D C 2.355 178.645 176.300 -0.017 0.000 0.984 227 D CA 1.082 55.221 54.000 0.231 0.000 0.826 227 D CB 0.156 41.046 40.800 0.150 0.000 0.973 227 D HN -0.008 nan 8.370 nan 0.000 0.460 228 R N -0.308 120.085 120.500 -0.178 0.000 2.096 228 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 228 R C 2.134 178.389 176.300 -0.074 0.000 1.127 228 R CA 0.480 56.464 56.100 -0.193 0.000 0.968 228 R CB -0.581 29.549 30.300 -0.282 0.000 0.861 228 R HN 0.282 nan 8.270 nan 0.000 0.440 229 L N 0.772 121.974 121.223 -0.035 0.000 2.027 229 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 229 L C 2.370 179.292 176.870 0.086 0.000 1.074 229 L CA 1.375 56.235 54.840 0.033 0.000 0.745 229 L CB -0.774 41.327 42.059 0.070 0.000 0.898 229 L HN 0.103 nan 8.230 nan 0.000 0.433 230 L N -1.280 119.912 121.223 -0.053 0.000 2.012 230 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 230 L C 2.424 179.238 176.870 -0.093 0.000 1.073 230 L CA 1.005 55.700 54.840 -0.242 0.000 0.748 230 L CB -0.501 41.099 42.059 -0.765 0.000 0.891 230 L HN 0.222 nan 8.230 nan 0.000 0.431 231 I N 0.354 120.913 120.570 -0.018 0.000 2.127 231 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 231 I C 2.163 178.310 176.117 0.050 0.000 1.075 231 I CA 1.777 63.115 61.300 0.064 0.000 1.334 231 I CB -1.055 36.970 38.000 0.043 0.000 1.040 231 I HN 0.517 nan 8.210 nan 0.000 0.405 232 E N -1.040 119.174 120.200 0.023 0.000 2.451 232 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 232 E C 1.179 177.773 176.600 -0.011 0.000 1.027 232 E CA 0.090 56.498 56.400 0.012 0.000 0.914 232 E CB 0.080 29.783 29.700 0.005 0.000 1.054 232 E HN 0.385 nan 8.360 nan 0.000 0.461 233 C N -0.687 118.604 119.300 -0.015 0.000 4.272 233 C HA 0.358 4.818 4.460 -0.000 0.000 0.504 233 C C 0.152 174.924 174.990 -0.363 0.000 1.555 233 C CA -0.417 58.501 59.018 -0.167 0.000 2.276 233 C CB -0.183 27.432 27.740 -0.208 0.000 3.414 233 C HN 0.297 nan 8.230 nan 0.000 0.636 234 F N 1.438 121.336 119.950 -0.087 0.000 2.518 234 F HA 0.506 5.033 4.527 -0.000 0.000 0.338 234 F C 0.565 176.354 175.800 -0.017 0.000 1.065 234 F CA -0.456 57.496 58.000 -0.080 0.000 1.012 234 F CB 0.565 39.450 39.000 -0.193 0.000 1.297 234 F HN -0.034 nan 8.300 nan 0.000 0.489 235 Q N 0.556 120.483 119.800 0.213 0.000 2.227 235 Q HA 0.209 4.549 4.340 -0.000 0.000 0.245 235 Q C 0.601 176.725 176.000 0.206 0.000 0.926 235 Q CA -0.682 55.222 55.803 0.168 0.000 0.895 235 Q CB 0.727 29.560 28.738 0.158 0.000 1.230 235 Q HN 0.497 nan 8.270 nan 0.000 0.450 236 N N 1.671 120.470 118.700 0.166 0.000 2.493 236 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 236 N C 0.112 175.704 175.510 0.137 0.000 1.041 236 N CA 1.232 54.375 53.050 0.155 0.000 0.904 236 N CB -0.033 38.498 38.487 0.073 0.000 0.948 236 N HN 0.607 nan 8.380 nan 0.000 0.446 237 D N -0.783 119.706 120.400 0.149 0.000 2.538 237 D HA 0.044 4.684 4.640 -0.000 0.000 0.231 237 D C -0.305 176.073 176.300 0.130 0.000 1.229 237 D CA -0.303 53.764 54.000 0.113 0.000 0.828 237 D CB -0.508 40.343 40.800 0.085 0.000 1.035 237 D HN -0.248 nan 8.370 nan 0.000 0.495 238 T N 0.868 115.533 114.554 0.185 0.000 2.884 238 T HA 0.082 4.432 4.350 -0.000 0.000 0.298 238 T C 0.076 174.752 174.700 -0.040 0.000 0.998 238 T CA -0.194 61.923 62.100 0.027 0.000 1.124 238 T CB 1.508 70.303 68.868 -0.122 0.000 0.931 238 T HN 0.124 nan 8.240 nan 0.000 0.531 239 Q N 1.436 121.148 119.800 -0.146 0.000 2.296 239 Q HA 0.484 4.824 4.340 -0.000 0.000 0.262 239 Q C -0.823 174.979 176.000 -0.331 0.000 0.981 239 Q CA -0.532 55.169 55.803 -0.170 0.000 0.905 239 Q CB 0.522 29.166 28.738 -0.155 0.000 1.186 239 Q HN 0.780 nan 8.270 nan 0.000 0.399 240 A N 5.098 127.710 122.820 -0.346 0.000 2.340 240 A HA 0.509 4.829 4.320 -0.000 0.000 0.297 240 A C -1.143 176.277 177.584 -0.273 0.000 1.195 240 A CA -0.795 50.837 52.037 -0.675 0.000 0.769 240 A CB 0.861 19.031 19.000 -1.384 0.000 1.163 240 A HN 0.537 nan 8.150 nan 0.000 0.472 241 K N 1.535 121.874 120.400 -0.103 0.000 2.259 241 K HA 0.697 5.017 4.320 -0.000 0.000 0.252 241 K C -1.568 175.180 176.600 0.246 0.000 0.936 241 K CA -0.708 55.632 56.287 0.088 0.000 0.810 241 K CB 2.445 34.897 32.500 -0.080 0.000 1.143 241 K HN 0.588 nan 8.250 nan 0.000 0.427 242 L N 1.766 123.101 121.223 0.187 0.000 2.431 242 L HA 0.584 4.924 4.340 -0.000 0.000 0.266 242 L C -1.383 175.445 176.870 -0.069 0.000 0.978 242 L CA -0.384 54.492 54.840 0.060 0.000 0.822 242 L CB 1.883 43.948 42.059 0.011 0.000 1.310 242 L HN 0.703 nan 8.230 nan 0.000 0.409 243 R N 4.981 125.390 120.500 -0.152 0.000 2.512 243 R HA 0.645 4.985 4.340 -0.000 0.000 0.291 243 R C -2.131 174.045 176.300 -0.207 0.000 1.097 243 R CA -0.379 55.582 56.100 -0.232 0.000 0.940 243 R CB 1.062 31.104 30.300 -0.429 0.000 1.198 243 R HN 0.692 nan 8.270 nan 0.000 0.429 244 I N 6.847 127.325 120.570 -0.154 0.000 2.388 244 I HA 0.344 4.514 4.170 -0.000 0.000 0.281 244 I C -1.643 174.439 176.117 -0.059 0.000 1.046 244 I CA -2.235 59.005 61.300 -0.100 0.000 1.187 244 I CB 2.000 39.946 38.000 -0.090 0.000 1.351 244 I HN 0.525 nan 8.210 nan 0.000 0.472 245 P HA 0.030 nan 4.420 nan 0.000 0.262 245 P C 0.827 178.108 177.300 -0.031 0.000 1.647 245 P CA 0.352 63.413 63.100 -0.065 0.000 0.865 245 P CB -0.091 31.522 31.700 -0.145 0.000 1.834 246 G N -0.373 108.440 108.800 0.022 0.000 3.274 246 G HA2 0.132 4.092 3.960 -0.000 0.000 0.250 246 G HA3 0.132 4.092 3.960 -0.000 0.000 0.250 246 G C -0.217 174.692 174.900 0.016 0.000 1.024 246 G CA -0.097 45.036 45.100 0.055 0.000 0.840 246 G HN 0.132 nan 8.290 nan 0.000 0.522 247 E N -0.072 120.124 120.200 -0.006 0.000 9.220 247 E HA -0.156 4.194 4.350 -0.000 0.000 0.468 247 E C -0.323 176.272 176.600 -0.008 0.000 1.430 247 E CA 1.310 57.704 56.400 -0.010 0.000 2.492 247 E CB -1.029 28.669 29.700 -0.004 0.000 1.039 247 E HN 0.285 nan 8.360 nan 0.000 0.325 248 D N -2.215 118.181 120.400 -0.006 0.000 2.990 248 D HA -0.070 4.570 4.640 -0.000 0.000 0.204 248 D C -1.938 174.359 176.300 -0.006 0.000 1.040 248 D CA 0.630 54.629 54.000 -0.002 0.000 0.830 248 D CB -0.847 39.953 40.800 0.000 0.000 1.040 248 D HN 0.151 nan 8.370 nan 0.000 0.448 249 P HA -0.324 nan 4.420 nan 0.000 0.229 249 P C 1.174 178.473 177.300 -0.003 0.000 1.152 249 P CA 2.505 65.597 63.100 -0.012 0.000 0.915 249 P CB 0.038 31.734 31.700 -0.007 0.000 0.784 250 A N -2.275 120.547 122.820 0.003 0.000 2.278 250 A HA 0.081 4.401 4.320 -0.000 0.000 0.212 250 A C 2.200 179.793 177.584 0.015 0.000 1.213 250 A CA 0.408 52.450 52.037 0.009 0.000 0.840 250 A CB -0.598 18.408 19.000 0.009 0.000 0.866 250 A HN -0.021 nan 8.150 nan 0.000 0.489 251 R N -0.992 119.516 120.500 0.014 0.000 2.175 251 R HA 0.141 4.481 4.340 -0.000 0.000 0.202 251 R C 1.655 177.977 176.300 0.037 0.000 1.018 251 R CA 1.308 57.422 56.100 0.023 0.000 1.029 251 R CB -0.528 29.780 30.300 0.014 0.000 0.959 251 R HN 0.222 nan 8.270 nan 0.000 0.480 252 V N 0.669 120.593 119.914 0.017 0.000 2.270 252 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 252 V C 2.314 178.451 176.094 0.072 0.000 1.043 252 V CA 1.993 64.304 62.300 0.017 0.000 1.014 252 V CB -0.490 31.320 31.823 -0.021 0.000 0.645 252 V HN 0.286 nan 8.190 nan 0.000 0.447 253 R N 0.694 121.221 120.500 0.045 0.000 2.113 253 R HA -0.239 4.101 4.340 -0.000 0.000 0.244 253 R C 2.646 178.973 176.300 0.045 0.000 1.142 253 R CA 2.119 58.246 56.100 0.046 0.000 0.953 253 R CB -0.574 29.743 30.300 0.028 0.000 0.860 253 R HN 0.729 nan 8.270 nan 0.000 0.438 254 S N -0.616 115.112 115.700 0.046 0.000 2.419 254 S HA -0.238 4.232 4.470 -0.000 0.000 0.235 254 S C 1.816 176.438 174.600 0.036 0.000 1.019 254 S CA 1.400 59.620 58.200 0.034 0.000 0.982 254 S CB -0.501 62.721 63.200 0.038 0.000 0.789 254 S HN 0.570 nan 8.310 nan 0.000 0.490 255 Y N 1.894 122.164 120.300 -0.049 0.000 2.269 255 Y HA 0.317 4.867 4.550 -0.000 0.000 0.294 255 Y C 1.920 177.754 175.900 -0.110 0.000 1.120 255 Y CA 0.624 58.681 58.100 -0.071 0.000 1.159 255 Y CB -0.394 38.018 38.460 -0.080 0.000 1.024 255 Y HN 0.182 nan 8.280 nan 0.000 0.532 256 L N 0.328 121.555 121.223 0.008 0.000 2.261 256 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 256 L C 2.410 179.182 176.870 -0.164 0.000 1.114 256 L CA 1.238 56.002 54.840 -0.128 0.000 0.777 256 L CB -0.468 41.612 42.059 0.035 0.000 0.910 256 L HN 0.219 nan 8.230 nan 0.000 0.440 257 R N -0.050 120.379 120.500 -0.118 0.000 2.105 257 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 257 R C 2.116 178.339 176.300 -0.127 0.000 1.135 257 R CA 1.286 57.335 56.100 -0.085 0.000 0.967 257 R CB -0.653 29.610 30.300 -0.061 0.000 0.861 257 R HN 0.401 nan 8.270 nan 0.000 0.442 258 G N 0.166 108.824 108.800 -0.237 0.000 2.956 258 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.207 258 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.207 258 G C 0.424 175.199 174.900 -0.208 0.000 1.162 258 G CA -0.034 44.929 45.100 -0.228 0.000 0.796 258 G HN 0.031 nan 8.290 nan 0.000 0.527 259 M N -0.025 119.460 119.600 -0.190 0.000 2.288 259 M HA 0.321 4.801 4.480 -0.000 0.000 0.334 259 M C 0.849 177.184 176.300 0.058 0.000 1.150 259 M CA -0.493 54.754 55.300 -0.087 0.000 1.118 259 M CB 1.545 34.060 32.600 -0.142 0.000 1.501 259 M HN -0.161 nan 8.290 nan 0.000 0.462 260 K N 1.080 121.540 120.400 0.100 0.000 2.044 260 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 260 K C 0.392 177.096 176.600 0.174 0.000 1.049 260 K CA 0.988 57.334 56.287 0.098 0.000 0.945 260 K CB -0.429 32.102 32.500 0.053 0.000 0.724 260 K HN 0.554 nan 8.250 nan 0.000 0.440 261 Y N 3.342 123.733 120.300 0.152 0.000 2.721 261 Y HA -0.015 4.535 4.550 -0.000 0.000 0.329 261 Y C -1.624 174.343 175.900 0.112 0.000 1.211 261 Y CA -1.968 56.180 58.100 0.081 0.000 1.512 261 Y CB 0.700 39.136 38.460 -0.041 0.000 1.249 261 Y HN 0.003 nan 8.280 nan 0.000 0.549 262 P HA -0.105 nan 4.420 nan 0.000 0.226 262 P C 0.377 177.460 177.300 -0.362 0.000 1.153 262 P CA 1.058 63.950 63.100 -0.346 0.000 0.777 262 P CB 0.288 31.799 31.700 -0.316 0.000 0.794 263 L N -2.765 118.039 121.223 -0.697 0.000 2.818 263 L HA 0.253 4.593 4.340 -0.000 0.000 0.243 263 L C 0.130 176.994 176.870 -0.010 0.000 1.185 263 L CA -0.844 53.815 54.840 -0.301 0.000 0.988 263 L CB -1.274 40.595 42.059 -0.316 0.000 1.292 263 L HN -0.051 nan 8.230 nan 0.000 0.519 264 W N 1.201 122.529 121.300 0.046 0.000 2.193 264 W HA 0.337 4.996 4.660 -0.000 0.000 0.338 264 W C 0.445 176.975 176.519 0.019 0.000 1.310 264 W CA 0.204 57.594 57.345 0.075 0.000 1.243 264 W CB 0.293 29.804 29.460 0.085 0.000 1.165 264 W HN 0.144 nan 8.180 nan 0.000 0.566 265 Q N 1.500 121.472 119.800 0.285 0.000 2.340 265 Q HA 0.352 4.692 4.340 -0.000 0.000 0.276 265 Q C -0.943 175.123 176.000 0.109 0.000 1.048 265 Q CA -1.159 54.728 55.803 0.140 0.000 0.832 265 Q CB 2.239 31.014 28.738 0.061 0.000 1.373 265 Q HN 0.137 nan 8.270 nan 0.000 0.409 266 V N 1.366 121.314 119.914 0.056 0.000 2.872 266 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 266 V C 0.870 176.938 176.094 -0.043 0.000 1.072 266 V CA 1.344 63.644 62.300 0.000 0.000 1.148 266 V CB 0.365 32.176 31.823 -0.021 0.000 0.954 266 V HN 1.027 nan 8.190 nan 0.000 0.490 267 G N 3.985 112.717 108.800 -0.113 0.000 2.334 267 G HA2 0.291 4.251 3.960 -0.000 0.000 0.315 267 G HA3 0.291 4.251 3.960 -0.000 0.000 0.315 267 G C -1.452 173.317 174.900 -0.217 0.000 1.284 267 G CA -0.160 44.838 45.100 -0.170 0.000 0.985 267 G HN 1.054 nan 8.290 nan 0.000 0.504 268 D N -2.139 118.130 120.400 -0.219 0.000 2.614 268 D HA 0.620 5.260 4.640 -0.000 0.000 0.264 268 D C 1.204 177.309 176.300 -0.326 0.000 1.092 268 D CA -0.341 53.504 54.000 -0.259 0.000 1.071 268 D CB 1.049 41.763 40.800 -0.144 0.000 1.443 268 D HN 1.132 nan 8.370 nan 0.000 0.528 269 I N -2.967 117.199 120.570 -0.674 0.000 3.861 269 I HA 0.328 4.498 4.170 -0.000 0.000 0.329 269 I C -0.338 175.437 176.117 -0.570 0.000 1.321 269 I CA -0.363 60.590 61.300 -0.577 0.000 1.126 269 I CB -0.459 37.241 38.000 -0.500 0.000 1.018 269 I HN 0.197 nan 8.210 nan 0.000 0.407 270 F N -0.038 119.971 119.950 0.099 0.000 2.724 270 F HA 0.322 4.849 4.527 -0.000 0.000 0.306 270 F C 0.827 176.679 175.800 0.088 0.000 1.100 270 F CA -0.287 57.762 58.000 0.083 0.000 1.255 270 F CB 0.056 39.106 39.000 0.084 0.000 1.072 270 F HN -0.152 nan 8.300 nan 0.000 0.589 271 T N 1.262 115.942 114.554 0.209 0.000 2.762 271 T HA 0.252 4.602 4.350 -0.000 0.000 0.303 271 T C 0.873 175.624 174.700 0.085 0.000 0.977 271 T CA -0.132 62.080 62.100 0.186 0.000 0.961 271 T CB 1.194 70.209 68.868 0.244 0.000 0.944 271 T HN 0.235 nan 8.240 nan 0.000 0.481 272 S N 3.613 119.359 115.700 0.077 0.000 2.612 272 S HA 0.243 4.713 4.470 -0.000 0.000 0.193 272 S C 0.705 175.332 174.600 0.046 0.000 0.898 272 S CA -0.301 57.924 58.200 0.042 0.000 0.872 272 S CB -0.111 63.109 63.200 0.034 0.000 0.843 272 S HN 0.505 nan 8.310 nan 0.000 0.611 273 K N 1.893 122.323 120.400 0.050 0.000 2.263 273 K HA 0.278 4.598 4.320 -0.000 0.000 0.282 273 K C 0.361 177.002 176.600 0.068 0.000 1.089 273 K CA -0.059 56.257 56.287 0.048 0.000 0.907 273 K CB 0.854 33.375 32.500 0.036 0.000 1.148 273 K HN 0.299 nan 8.250 nan 0.000 0.470 274 E N 2.963 123.211 120.200 0.079 0.000 2.393 274 E HA -0.233 4.117 4.350 -0.000 0.000 0.201 274 E C 0.961 177.618 176.600 0.094 0.000 1.025 274 E CA 1.224 57.691 56.400 0.111 0.000 0.856 274 E CB 0.039 29.806 29.700 0.111 0.000 0.771 274 E HN 0.652 nan 8.360 nan 0.000 0.526 275 N N -0.544 118.194 118.700 0.063 0.000 2.336 275 N HA 0.008 4.748 4.740 -0.000 0.000 0.189 275 N C -0.324 175.205 175.510 0.031 0.000 1.113 275 N CA -0.129 52.949 53.050 0.046 0.000 0.858 275 N CB 0.323 38.830 38.487 0.035 0.000 0.970 275 N HN -0.017 nan 8.380 nan 0.000 0.471 276 S N 0.628 116.349 115.700 0.035 0.000 2.580 276 S HA 0.136 4.606 4.470 -0.000 0.000 0.266 276 S C 0.327 174.913 174.600 -0.022 0.000 1.354 276 S CA -0.289 57.925 58.200 0.022 0.000 1.008 276 S CB 0.980 64.203 63.200 0.039 0.000 0.898 276 S HN 0.174 nan 8.310 nan 0.000 0.555 277 L N 1.889 123.078 121.223 -0.057 0.000 2.367 277 L HA 0.198 4.538 4.340 -0.000 0.000 0.275 277 L C 1.540 178.247 176.870 -0.272 0.000 1.129 277 L CA -0.492 54.238 54.840 -0.183 0.000 0.839 277 L CB 0.534 42.412 42.059 -0.302 0.000 1.133 277 L HN 0.922 nan 8.230 nan 0.000 0.453 278 A N 4.026 126.640 122.820 -0.344 0.000 1.849 278 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 278 A C 2.074 179.325 177.584 -0.555 0.000 1.202 278 A CA 2.226 53.930 52.037 -0.555 0.000 0.629 278 A CB -0.887 17.673 19.000 -0.733 0.000 0.834 278 A HN 0.664 nan 8.150 nan 0.000 0.447 279 V N -1.884 117.691 119.914 -0.564 0.000 2.311 279 V HA -0.354 3.765 4.120 -0.000 0.000 0.259 279 V C 2.206 178.075 176.094 -0.375 0.000 1.086 279 V CA 2.388 64.360 62.300 -0.546 0.000 1.078 279 V CB -1.632 29.777 31.823 -0.690 0.000 0.668 279 V HN 0.634 nan 8.190 nan 0.000 0.452 280 Y N 0.794 120.974 120.300 -0.200 0.000 2.471 280 Y HA 0.214 4.764 4.550 -0.000 0.000 0.286 280 Y C 1.762 177.579 175.900 -0.137 0.000 1.188 280 Y CA 0.146 58.160 58.100 -0.143 0.000 1.286 280 Y CB -0.757 37.647 38.460 -0.093 0.000 1.072 280 Y HN 0.426 nan 8.280 nan 0.000 0.517 281 N N -1.140 117.501 118.700 -0.099 0.000 2.324 281 N HA 0.112 4.852 4.740 -0.000 0.000 0.235 281 N C -0.394 174.942 175.510 -0.290 0.000 1.162 281 N CA -0.064 52.930 53.050 -0.093 0.000 0.834 281 N CB 0.442 38.921 38.487 -0.013 0.000 1.354 281 N HN -0.066 nan 8.380 nan 0.000 0.471 282 I N 3.672 123.934 120.570 -0.515 0.000 2.556 282 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 282 I C -2.061 173.602 176.117 -0.757 0.000 1.114 282 I CA -2.273 58.551 61.300 -0.794 0.000 1.418 282 I CB 0.461 37.905 38.000 -0.927 0.000 1.394 282 I HN 0.074 nan 8.210 nan 0.000 0.552 283 P HA 0.257 nan 4.420 nan 0.000 0.286 283 P C -1.181 175.497 177.300 -1.037 0.000 1.261 283 P CA -0.491 62.003 63.100 -1.010 0.000 0.821 283 P CB 0.940 31.856 31.700 -1.306 0.000 1.013 284 L N 2.938 123.659 121.223 -0.836 0.000 2.321 284 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 284 L C 0.042 176.591 176.870 -0.535 0.000 1.050 284 L CA -0.618 53.886 54.840 -0.560 0.000 0.893 284 L CB -0.423 41.466 42.059 -0.283 0.000 1.272 284 L HN 0.178 nan 8.230 nan 0.000 0.435 285 F N 2.925 122.627 119.950 -0.413 0.000 2.380 285 F HA 0.485 5.012 4.527 -0.000 0.000 0.321 285 F C -1.671 173.946 175.800 -0.305 0.000 1.103 285 F CA -2.813 54.836 58.000 -0.585 0.000 1.067 285 F CB 0.046 38.218 39.000 -1.380 0.000 1.265 285 F HN 0.254 nan 8.300 nan 0.000 0.517 286 P HA 0.003 nan 4.420 nan 0.000 0.276 286 P C -0.071 177.299 177.300 0.117 0.000 1.235 286 P CA 0.248 63.350 63.100 0.005 0.000 0.772 286 P CB 0.952 32.572 31.700 -0.133 0.000 0.871 287 D N 0.059 120.518 120.400 0.098 0.000 3.079 287 D HA -0.180 4.460 4.640 -0.000 0.000 0.214 287 D C -0.152 176.217 176.300 0.114 0.000 1.145 287 D CA 1.198 55.265 54.000 0.112 0.000 0.958 287 D CB -0.901 39.983 40.800 0.139 0.000 1.117 287 D HN 0.541 nan 8.370 nan 0.000 0.416 288 D N -0.187 120.284 120.400 0.118 0.000 2.304 288 D HA 0.343 4.983 4.640 -0.000 0.000 0.247 288 D C -2.180 174.096 176.300 -0.040 0.000 1.089 288 D CA -1.174 52.875 54.000 0.082 0.000 0.910 288 D CB 1.168 42.066 40.800 0.163 0.000 1.199 288 D HN -0.022 nan 8.370 nan 0.000 0.426 292 R N -0.585 119.958 120.500 0.072 0.000 2.080 292 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 292 R C 1.820 178.208 176.300 0.147 0.000 1.137 292 R CA 2.452 58.629 56.100 0.128 0.000 0.943 292 R CB -0.515 29.841 30.300 0.092 0.000 0.846 292 R HN 0.493 nan 8.270 nan 0.000 0.431 293 F N 0.894 120.815 119.950 -0.048 0.000 2.171 293 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 293 F C 1.816 177.571 175.800 -0.075 0.000 1.090 293 F CA 1.101 59.057 58.000 -0.074 0.000 1.293 293 F CB -0.266 38.634 39.000 -0.166 0.000 1.013 293 F HN 0.029 nan 8.300 nan 0.000 0.486 294 I N -0.242 120.221 120.570 -0.177 0.000 2.361 294 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 294 I C 2.280 178.123 176.117 -0.456 0.000 1.133 294 I CA 1.313 62.359 61.300 -0.423 0.000 1.413 294 I CB -1.399 36.290 38.000 -0.517 0.000 1.073 294 I HN 0.233 nan 8.210 nan 0.000 0.424 295 H N -0.098 118.907 119.070 -0.108 0.000 2.502 295 H HA -0.075 4.481 4.556 -0.000 0.000 0.283 295 H C 2.107 177.387 175.328 -0.080 0.000 1.015 295 H CA 0.897 56.889 56.048 -0.094 0.000 1.298 295 H CB 0.083 29.806 29.762 -0.065 0.000 1.411 295 H HN 0.403 nan 8.280 nan 0.000 0.556 296 Q N 1.150 120.954 119.800 0.006 0.000 2.049 296 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 296 Q C 2.196 178.144 176.000 -0.086 0.000 0.971 296 Q CA 0.871 56.682 55.803 0.013 0.000 0.833 296 Q CB -0.317 28.491 28.738 0.116 0.000 0.896 296 Q HN 0.352 nan 8.270 nan 0.000 0.434 297 L N 0.161 121.236 121.223 -0.247 0.000 2.353 297 L HA -0.098 4.242 4.340 -0.000 0.000 0.220 297 L C 2.077 178.833 176.870 -0.190 0.000 1.133 297 L CA 0.838 55.500 54.840 -0.296 0.000 0.798 297 L CB -0.419 41.341 42.059 -0.499 0.000 0.922 297 L HN 0.386 nan 8.230 nan 0.000 0.445 298 A N -1.194 121.541 122.820 -0.142 0.000 2.132 298 A HA -0.040 4.280 4.320 -0.000 0.000 0.213 298 A C 2.106 179.656 177.584 -0.057 0.000 1.154 298 A CA 0.405 52.385 52.037 -0.094 0.000 0.753 298 A CB -0.021 18.946 19.000 -0.055 0.000 0.826 298 A HN 0.254 nan 8.150 nan 0.000 0.469 299 E N 0.892 121.066 120.200 -0.043 0.000 2.076 299 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 299 E C 0.894 177.475 176.600 -0.033 0.000 0.979 299 E CA 1.094 57.478 56.400 -0.026 0.000 0.807 299 E CB -0.275 29.419 29.700 -0.010 0.000 0.761 299 E HN 0.821 nan 8.360 nan 0.000 0.454 300 E N 1.213 121.387 120.200 -0.043 0.000 2.359 300 E HA 0.040 4.390 4.350 -0.000 0.000 0.187 300 E C -0.796 175.773 176.600 -0.051 0.000 1.081 300 E CA 0.014 56.390 56.400 -0.040 0.000 0.929 300 E CB -0.440 29.239 29.700 -0.035 0.000 1.086 300 E HN 0.146 nan 8.360 nan 0.000 0.462 301 D N 1.252 121.617 120.400 -0.058 0.000 2.692 301 D HA -0.226 4.414 4.640 -0.000 0.000 0.233 301 D C 0.525 176.781 176.300 -0.074 0.000 1.172 301 D CA 0.447 54.410 54.000 -0.062 0.000 0.636 301 D CB -0.545 40.229 40.800 -0.044 0.000 1.028 301 D HN 0.282 nan 8.370 nan 0.000 0.419 302 R N -0.464 119.976 120.500 -0.100 0.000 2.404 302 R HA 0.205 4.545 4.340 -0.000 0.000 0.237 302 R C 1.952 178.160 176.300 -0.154 0.000 0.907 302 R CA -0.331 55.702 56.100 -0.112 0.000 1.063 302 R CB 0.302 30.534 30.300 -0.113 0.000 1.134 302 R HN 0.297 nan 8.270 nan 0.000 0.529 303 L N 0.563 121.679 121.223 -0.179 0.000 2.021 303 L HA -0.258 4.081 4.340 -0.000 0.000 0.215 303 L C 1.724 178.449 176.870 -0.241 0.000 1.074 303 L CA 1.457 56.154 54.840 -0.238 0.000 0.760 303 L CB -0.326 41.595 42.059 -0.230 0.000 0.889 303 L HN 0.150 nan 8.230 nan 0.000 0.433 304 L N -0.730 120.389 121.223 -0.174 0.000 2.551 304 L HA -0.129 4.211 4.340 -0.000 0.000 0.228 304 L C 2.123 178.925 176.870 -0.114 0.000 1.153 304 L CA 1.556 56.311 54.840 -0.142 0.000 0.851 304 L CB -0.592 41.419 42.059 -0.080 0.000 0.959 304 L HN 0.176 nan 8.230 nan 0.000 0.451 305 K N -1.840 118.492 120.400 -0.113 0.000 2.329 305 K HA 0.181 4.501 4.320 -0.000 0.000 0.198 305 K C 0.420 176.974 176.600 -0.078 0.000 1.085 305 K CA 0.065 56.303 56.287 -0.080 0.000 0.961 305 K CB 0.599 33.062 32.500 -0.062 0.000 0.971 305 K HN 0.063 nan 8.250 nan 0.000 0.502 306 V N 2.703 122.556 119.914 -0.103 0.000 2.488 306 V HA 0.178 4.297 4.120 -0.000 0.000 0.277 306 V C -0.083 175.963 176.094 -0.080 0.000 1.046 306 V CA -0.546 61.710 62.300 -0.073 0.000 0.986 306 V CB 0.946 32.726 31.823 -0.073 0.000 0.989 306 V HN 0.330 nan 8.190 nan 0.000 0.475 307 S N 6.038 121.721 115.700 -0.028 0.000 2.652 307 S HA 0.346 4.816 4.470 -0.000 0.000 0.270 307 S C 0.834 175.441 174.600 0.011 0.000 1.243 307 S CA -0.556 57.632 58.200 -0.021 0.000 0.999 307 S CB 1.415 64.624 63.200 0.015 0.000 0.973 307 S HN 0.783 nan 8.310 nan 0.000 0.544 308 L N 2.043 123.263 121.223 -0.004 0.000 2.013 308 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 308 L C 2.937 179.926 176.870 0.198 0.000 1.073 308 L CA 2.369 57.223 54.840 0.024 0.000 0.753 308 L CB -1.528 40.592 42.059 0.102 0.000 0.890 308 L HN 1.052 nan 8.230 nan 0.000 0.432 309 S N -0.917 114.906 115.700 0.206 0.000 2.377 309 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 309 S C 2.209 176.939 174.600 0.217 0.000 1.042 309 S CA 2.499 60.841 58.200 0.238 0.000 1.086 309 S CB -0.659 62.627 63.200 0.144 0.000 0.995 309 S HN 0.683 nan 8.310 nan 0.000 0.428 310 S N 0.400 116.183 115.700 0.139 0.000 2.447 310 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 310 S C 1.599 176.271 174.600 0.119 0.000 1.006 310 S CA 1.033 59.299 58.200 0.109 0.000 0.957 310 S CB -0.972 62.270 63.200 0.070 0.000 0.773 310 S HN 0.606 nan 8.310 nan 0.000 0.507 311 F N 1.786 121.709 119.950 -0.046 0.000 2.065 311 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 311 F C 1.910 177.629 175.800 -0.134 0.000 1.112 311 F CA 1.465 59.394 58.000 -0.118 0.000 1.212 311 F CB -0.696 38.055 39.000 -0.415 0.000 0.975 311 F HN 0.195 nan 8.300 nan 0.000 0.476 312 W N 0.581 121.967 121.300 0.144 0.000 2.355 312 W HA -0.130 4.530 4.660 -0.000 0.000 0.309 312 W C 2.460 178.882 176.519 -0.162 0.000 1.206 312 W CA 1.260 58.583 57.345 -0.036 0.000 1.284 312 W CB -0.694 28.818 29.460 0.088 0.000 1.145 312 W HN -0.004 nan 8.180 nan 0.000 0.502 313 I N 0.299 120.944 120.570 0.124 0.000 2.264 313 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 313 I C 2.013 178.071 176.117 -0.097 0.000 1.111 313 I CA 1.585 62.896 61.300 0.019 0.000 1.382 313 I CB -0.543 37.484 38.000 0.044 0.000 1.060 313 I HN 0.113 nan 8.210 nan 0.000 0.418 314 E N 0.191 120.306 120.200 -0.141 0.000 2.250 314 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 314 E C 2.021 178.256 176.600 -0.609 0.000 0.986 314 E CA 0.277 56.535 56.400 -0.236 0.000 0.849 314 E CB 0.082 29.764 29.700 -0.031 0.000 0.797 314 E HN 0.261 nan 8.360 nan 0.000 0.482 315 L N 2.155 122.901 121.223 -0.795 0.000 2.043 315 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 315 L C 2.437 178.803 176.870 -0.840 0.000 1.075 315 L CA 1.910 56.092 54.840 -1.097 0.000 0.752 315 L CB -0.539 41.006 42.059 -0.855 0.000 0.891 315 L HN 0.156 nan 8.230 nan 0.000 0.432 316 Q N 0.368 119.745 119.800 -0.705 0.000 1.975 316 Q HA -0.203 4.137 4.340 -0.000 0.000 0.205 316 Q C 0.381 176.237 176.000 -0.240 0.000 0.990 316 Q CA 1.440 56.840 55.803 -0.671 0.000 0.845 316 Q CB -1.257 27.254 28.738 -0.380 0.000 0.913 316 Q HN 0.673 nan 8.270 nan 0.000 0.420 317 E N 1.616 121.698 120.200 -0.196 0.000 1.881 317 E HA 0.071 4.421 4.350 -0.000 0.000 0.264 317 E C -0.084 176.435 176.600 -0.136 0.000 1.243 317 E CA 0.225 56.567 56.400 -0.098 0.000 0.965 317 E CB 0.424 30.076 29.700 -0.079 0.000 1.055 317 E HN 0.353 nan 8.360 nan 0.000 0.412 318 R N 1.626 122.093 120.500 -0.054 0.000 2.508 318 R HA -0.016 4.324 4.340 -0.000 0.000 0.420 318 R C -0.161 176.155 176.300 0.027 0.000 0.866 318 R CA -0.050 56.013 56.100 -0.062 0.000 1.103 318 R CB 0.269 30.469 30.300 -0.165 0.000 1.657 318 R HN 0.330 nan 8.270 nan 0.000 0.562 319 Q N -0.522 119.308 119.800 0.049 0.000 2.306 319 Q HA -0.280 4.060 4.340 -0.000 0.000 0.149 319 Q C 0.618 176.646 176.000 0.047 0.000 0.719 319 Q CA 2.358 58.187 55.803 0.043 0.000 1.328 319 Q CB -0.969 27.781 28.738 0.020 0.000 1.281 319 Q HN 0.453 nan 8.270 nan 0.000 0.978 320 E N -1.269 118.985 120.200 0.090 0.000 2.268 320 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 320 E C 0.318 176.779 176.600 -0.231 0.000 0.995 320 E CA 1.161 57.543 56.400 -0.029 0.000 0.836 320 E CB 0.087 29.828 29.700 0.068 0.000 0.763 320 E HN 0.317 nan 8.360 nan 0.000 0.491 321 F N -0.687 119.263 119.950 -0.000 0.000 2.203 321 F HA 0.266 4.793 4.527 -0.000 0.000 0.195 321 F C 0.299 176.097 175.800 -0.004 0.000 1.352 321 F CA -0.961 57.048 58.000 0.014 0.000 1.210 321 F CB -0.210 38.800 39.000 0.017 0.000 1.950 321 F HN -0.421 nan 8.300 nan 0.000 0.133 322 K N 1.126 121.678 120.400 0.252 0.000 3.125 322 K HA -0.173 4.147 4.320 -0.000 0.000 0.268 322 K C 0.214 176.865 176.600 0.085 0.000 1.078 322 K CA 0.838 57.191 56.287 0.110 0.000 0.775 322 K CB -1.170 31.371 32.500 0.068 0.000 1.253 322 K HN 0.695 nan 8.250 nan 0.000 0.486 323 L N -2.819 118.466 121.223 0.104 0.000 2.198 323 L HA -0.236 4.104 4.340 -0.000 0.000 0.476 323 L C -0.556 176.346 176.870 0.053 0.000 0.710 323 L CA 1.988 56.869 54.840 0.069 0.000 3.209 323 L CB -2.054 40.030 42.059 0.042 0.000 0.666 323 L HN 0.408 nan 8.230 nan 0.000 0.766 324 S N 1.316 117.039 115.700 0.040 0.000 2.946 324 S HA 0.318 4.787 4.470 -0.000 0.000 0.349 324 S C 0.563 175.150 174.600 -0.022 0.000 1.189 324 S CA 0.882 59.084 58.200 0.003 0.000 1.285 324 S CB -0.035 63.158 63.200 -0.011 0.000 1.010 324 S HN 0.828 nan 8.310 nan 0.000 0.538 325 V N 2.259 122.166 119.914 -0.013 0.000 3.760 325 V HA -0.215 3.905 4.120 -0.000 0.000 0.535 325 V C 0.439 176.533 176.094 -0.000 0.000 0.682 325 V CA 1.225 63.515 62.300 -0.017 0.000 2.097 325 V CB -0.231 31.569 31.823 -0.038 0.000 2.497 325 V HN 1.096 nan 8.190 nan 0.000 0.518 326 T N 4.975 119.534 114.554 0.009 0.000 2.758 326 T HA 0.743 5.092 4.350 -0.000 0.000 0.285 326 T C -0.350 174.371 174.700 0.034 0.000 0.981 326 T CA 0.391 62.511 62.100 0.033 0.000 0.965 326 T CB 0.943 69.822 68.868 0.018 0.000 0.927 326 T HN 1.203 nan 8.240 nan 0.000 0.448 327 S N 3.333 119.083 115.700 0.084 0.000 2.501 327 S HA 0.786 5.256 4.470 -0.000 0.000 0.301 327 S C -0.439 174.166 174.600 0.008 0.000 1.096 327 S CA -0.873 57.379 58.200 0.085 0.000 1.063 327 S CB 1.602 64.918 63.200 0.193 0.000 1.042 327 S HN 1.045 nan 8.310 nan 0.000 0.494 328 S N 0.661 116.241 115.700 -0.201 0.000 2.627 328 S HA 0.802 5.271 4.470 -0.000 0.000 0.283 328 S C -1.202 173.094 174.600 -0.507 0.000 1.127 328 S CA -0.808 57.230 58.200 -0.270 0.000 0.863 328 S CB 1.287 64.380 63.200 -0.177 0.000 1.121 328 S HN 0.402 nan 8.310 nan 0.000 0.479 329 V N 2.078 121.778 119.914 -0.357 0.000 2.376 329 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 329 V C -0.530 175.517 176.094 -0.078 0.000 1.015 329 V CA -0.380 61.780 62.300 -0.234 0.000 0.834 329 V CB 0.932 32.716 31.823 -0.065 0.000 1.001 329 V HN 0.943 nan 8.190 nan 0.000 0.428 330 M N 3.140 122.729 119.600 -0.017 0.000 2.423 330 M HA 0.812 5.292 4.480 -0.000 0.000 0.335 330 M C 0.380 176.717 176.300 0.060 0.000 1.177 330 M CA -0.074 55.261 55.300 0.057 0.000 1.038 330 M CB 2.155 34.807 32.600 0.087 0.000 1.641 330 M HN 0.780 nan 8.290 nan 0.000 0.455 331 G N 2.917 111.734 108.800 0.029 0.000 2.766 331 G HA2 0.707 4.667 3.960 -0.000 0.000 0.297 331 G HA3 0.707 4.667 3.960 -0.000 0.000 0.297 331 G C -1.731 173.055 174.900 -0.189 0.000 1.431 331 G CA -0.475 44.580 45.100 -0.074 0.000 1.042 331 G HN 0.670 nan 8.290 nan 0.000 0.542 332 I N 0.960 121.387 120.570 -0.238 0.000 2.545 332 I HA 0.613 4.783 4.170 -0.000 0.000 0.292 332 I C -0.465 175.446 176.117 -0.342 0.000 1.040 332 I CA -0.925 60.124 61.300 -0.418 0.000 1.068 332 I CB 2.511 40.151 38.000 -0.599 0.000 1.251 332 I HN 0.466 nan 8.210 nan 0.000 0.424 333 S N 3.848 119.331 115.700 -0.361 0.000 2.737 333 S HA 0.823 5.293 4.470 -0.000 0.000 0.269 333 S C -0.610 173.841 174.600 -0.247 0.000 1.150 333 S CA -0.268 57.786 58.200 -0.243 0.000 1.077 333 S CB 1.025 64.117 63.200 -0.180 0.000 1.075 333 S HN 0.994 nan 8.310 nan 0.000 0.476 334 G N 2.801 111.481 108.800 -0.200 0.000 2.664 334 G HA2 0.561 4.521 3.960 -0.000 0.000 0.303 334 G HA3 0.561 4.521 3.960 -0.000 0.000 0.303 334 G C -2.363 172.422 174.900 -0.193 0.000 1.243 334 G CA -0.430 44.591 45.100 -0.132 0.000 0.826 334 G HN 0.476 nan 8.290 nan 0.000 0.498 335 Y N 0.690 121.132 120.300 0.236 0.000 2.393 335 Y HA 0.610 5.159 4.550 -0.000 0.000 0.341 335 Y C 0.849 176.744 175.900 -0.008 0.000 0.988 335 Y CA -0.571 57.596 58.100 0.112 0.000 1.078 335 Y CB 2.271 40.769 38.460 0.063 0.000 1.203 335 Y HN 0.434 nan 8.280 nan 0.000 0.453 336 S N 2.984 118.666 115.700 -0.029 0.000 2.573 336 S HA 0.058 4.528 4.470 -0.000 0.000 0.277 336 S C 1.379 175.898 174.600 -0.135 0.000 1.346 336 S CA -0.383 57.637 58.200 -0.299 0.000 1.034 336 S CB 0.500 63.554 63.200 -0.243 0.000 0.879 336 S HN 0.731 nan 8.310 nan 0.000 0.528 337 L N 1.094 122.209 121.223 -0.180 0.000 2.023 337 L HA 0.037 4.377 4.340 -0.000 0.000 0.205 337 L C 1.208 178.048 176.870 -0.049 0.000 1.073 337 L CA 1.021 55.817 54.840 -0.073 0.000 0.745 337 L CB -0.313 41.706 42.059 -0.066 0.000 0.900 337 L HN 0.736 nan 8.230 nan 0.000 0.435 338 A N -0.872 121.908 122.820 -0.066 0.000 2.324 338 A HA 0.418 4.738 4.320 -0.000 0.000 0.330 338 A C -0.137 177.424 177.584 -0.038 0.000 1.165 338 A CA -0.275 51.740 52.037 -0.035 0.000 0.813 338 A CB 0.823 19.808 19.000 -0.026 0.000 1.197 338 A HN 0.140 nan 8.150 nan 0.000 0.484 339 T N 2.742 117.288 114.554 -0.014 0.000 2.870 339 T HA 0.447 4.797 4.350 -0.000 0.000 0.300 339 T C -2.377 172.320 174.700 -0.004 0.000 0.989 339 T CA -1.162 60.937 62.100 -0.002 0.000 1.139 339 T CB -0.198 68.680 68.868 0.016 0.000 0.920 339 T HN 0.398 nan 8.240 nan 0.000 0.537 340 P HA 0.221 nan 4.420 nan 0.000 0.267 340 P C -0.324 176.975 177.300 -0.002 0.000 1.209 340 P CA -0.191 62.892 63.100 -0.028 0.000 0.763 340 P CB 0.682 32.355 31.700 -0.045 0.000 0.816 341 S N 1.236 116.941 115.700 0.009 0.000 3.101 341 S HA 0.195 4.665 4.470 -0.000 0.000 0.252 341 S C -0.231 174.441 174.600 0.121 0.000 0.920 341 S CA -0.504 57.744 58.200 0.079 0.000 1.158 341 S CB -0.497 62.760 63.200 0.095 0.000 1.125 341 S HN 0.253 nan 8.310 nan 0.000 0.608 342 L N 1.742 122.968 121.223 0.005 0.000 2.312 342 L HA 0.730 5.070 4.340 -0.000 0.000 0.281 342 L C -1.384 175.425 176.870 -0.102 0.000 1.070 342 L CA -0.633 54.218 54.840 0.018 0.000 0.805 342 L CB 0.286 42.325 42.059 -0.033 0.000 1.174 342 L HN 0.312 nan 8.230 nan 0.000 0.434 343 F N 5.837 125.749 119.950 -0.063 0.000 2.366 343 F HA 0.468 4.995 4.527 -0.000 0.000 0.366 343 F C -1.779 173.977 175.800 -0.074 0.000 1.096 343 F CA -1.727 56.241 58.000 -0.053 0.000 1.060 343 F CB 0.924 39.995 39.000 0.118 0.000 1.282 343 F HN 0.496 nan 8.300 nan 0.000 0.450 344 P HA -0.058 nan 4.420 nan 0.000 0.263 344 P C -0.271 177.147 177.300 0.196 0.000 1.168 344 P CA 0.282 63.381 63.100 -0.001 0.000 0.759 344 P CB 0.596 32.187 31.700 -0.182 0.000 0.782 345 S N 0.655 116.475 115.700 0.200 0.000 2.738 345 S HA 0.266 4.736 4.470 -0.000 0.000 0.284 345 S C 1.438 176.153 174.600 0.191 0.000 1.146 345 S CA 0.190 58.503 58.200 0.189 0.000 0.997 345 S CB 0.748 64.035 63.200 0.145 0.000 1.081 345 S HN 0.407 nan 8.310 nan 0.000 0.553 346 S N 0.104 115.899 115.700 0.158 0.000 2.442 346 S HA -0.033 4.437 4.470 -0.000 0.000 0.236 346 S C 1.768 176.447 174.600 0.133 0.000 1.007 346 S CA 0.693 58.980 58.200 0.144 0.000 0.965 346 S CB -1.025 62.241 63.200 0.111 0.000 0.773 346 S HN 1.077 nan 8.310 nan 0.000 0.504 347 A N 1.727 124.623 122.820 0.126 0.000 1.984 347 A HA 0.080 4.400 4.320 -0.000 0.000 0.214 347 A C 1.873 179.558 177.584 0.168 0.000 1.173 347 A CA 0.919 53.024 52.037 0.113 0.000 0.673 347 A CB -0.240 18.819 19.000 0.098 0.000 0.830 347 A HN 0.443 nan 8.150 nan 0.000 0.453 348 D N -0.832 119.679 120.400 0.185 0.000 2.183 348 D HA 0.127 4.767 4.640 -0.000 0.000 0.205 348 D C 0.130 176.597 176.300 0.279 0.000 0.962 348 D CA 1.034 55.148 54.000 0.188 0.000 0.849 348 D CB 0.444 41.364 40.800 0.200 0.000 0.978 348 D HN 0.177 nan 8.370 nan 0.000 0.488 349 V N 0.893 120.980 119.914 0.289 0.000 3.012 349 V HA 0.358 4.478 4.120 -0.000 0.000 0.307 349 V C -0.799 175.460 176.094 0.275 0.000 1.166 349 V CA -1.031 61.468 62.300 0.331 0.000 0.974 349 V CB 3.268 35.327 31.823 0.392 0.000 1.040 349 V HN -0.038 nan 8.190 nan 0.000 0.428 350 I N 3.384 124.114 120.570 0.266 0.000 2.410 350 I HA 0.654 4.824 4.170 -0.000 0.000 0.286 350 I C -1.222 175.038 176.117 0.238 0.000 1.009 350 I CA -0.549 60.885 61.300 0.224 0.000 1.111 350 I CB 1.670 39.785 38.000 0.193 0.000 1.262 350 I HN 0.386 nan 8.210 nan 0.000 0.443 351 V N 9.479 129.521 119.914 0.212 0.000 2.240 351 V HA 0.336 4.456 4.120 -0.000 0.000 0.265 351 V C -1.912 174.280 176.094 0.163 0.000 1.073 351 V CA -1.386 61.027 62.300 0.188 0.000 0.857 351 V CB 0.417 32.335 31.823 0.157 0.000 1.114 351 V HN 0.679 nan 8.190 nan 0.000 0.469 352 P HA 0.036 nan 4.420 nan 0.000 0.261 352 P C -0.167 177.213 177.300 0.133 0.000 1.183 352 P CA -0.109 63.103 63.100 0.187 0.000 0.761 352 P CB 0.515 32.358 31.700 0.238 0.000 0.785 353 K N 1.536 122.000 120.400 0.107 0.000 2.307 353 K HA 0.406 4.726 4.320 -0.000 0.000 0.240 353 K C -0.325 176.315 176.600 0.065 0.000 1.214 353 K CA -0.555 55.774 56.287 0.070 0.000 1.149 353 K CB -0.236 32.299 32.500 0.058 0.000 1.668 353 K HN 0.351 nan 8.250 nan 0.000 0.314 354 S N 1.498 117.237 115.700 0.065 0.000 2.585 354 S HA 0.058 4.528 4.470 -0.000 0.000 0.335 354 S C 0.446 175.091 174.600 0.075 0.000 0.747 354 S CA -0.834 57.402 58.200 0.060 0.000 0.747 354 S CB 0.396 63.639 63.200 0.071 0.000 1.052 354 S HN 0.705 nan 8.310 nan 0.000 0.522 355 R N 2.971 123.496 120.500 0.042 0.000 2.133 355 R HA -0.182 4.158 4.340 -0.000 0.000 0.247 355 R C 1.901 178.267 176.300 0.111 0.000 1.151 355 R CA 2.152 58.285 56.100 0.054 0.000 0.971 355 R CB -0.293 30.014 30.300 0.011 0.000 0.866 355 R HN 0.622 nan 8.270 nan 0.000 0.447 356 K N 0.701 121.143 120.400 0.069 0.000 1.991 356 K HA -0.263 4.057 4.320 -0.000 0.000 0.212 356 K C 2.240 178.868 176.600 0.046 0.000 1.049 356 K CA 1.792 58.107 56.287 0.048 0.000 0.932 356 K CB -0.237 32.284 32.500 0.036 0.000 0.717 356 K HN 0.218 nan 8.250 nan 0.000 0.441 357 Q N 0.264 120.114 119.800 0.084 0.000 2.181 357 Q HA -0.222 4.118 4.340 -0.000 0.000 0.205 357 Q C 1.954 177.973 176.000 0.033 0.000 0.980 357 Q CA 1.449 57.310 55.803 0.097 0.000 0.862 357 Q CB -0.129 28.720 28.738 0.186 0.000 0.905 357 Q HN 0.303 nan 8.270 nan 0.000 0.429 358 F N 0.947 120.867 119.950 -0.050 0.000 2.051 358 F HA -0.139 4.388 4.527 -0.000 0.000 0.296 358 F C 2.122 177.830 175.800 -0.153 0.000 1.122 358 F CA 1.683 59.635 58.000 -0.081 0.000 1.201 358 F CB -0.210 38.752 39.000 -0.062 0.000 0.978 358 F HN -0.057 nan 8.300 nan 0.000 0.472 359 R N 0.348 120.800 120.500 -0.080 0.000 2.170 359 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 359 R C 2.338 178.420 176.300 -0.363 0.000 1.145 359 R CA 1.067 57.030 56.100 -0.229 0.000 0.984 359 R CB -0.875 29.394 30.300 -0.052 0.000 0.869 359 R HN 0.463 nan 8.270 nan 0.000 0.455 360 A N 1.499 124.105 122.820 -0.357 0.000 1.832 360 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 360 A C 2.158 179.262 177.584 -0.801 0.000 1.200 360 A CA 1.102 52.821 52.037 -0.531 0.000 0.610 360 A CB -0.515 18.222 19.000 -0.439 0.000 0.842 360 A HN 0.144 nan 8.150 nan 0.000 0.444 361 I N -0.280 119.847 120.570 -0.738 0.000 2.151 361 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 361 I C 2.607 178.497 176.117 -0.378 0.000 1.080 361 I CA 2.094 63.051 61.300 -0.571 0.000 1.339 361 I CB -0.286 37.488 38.000 -0.375 0.000 1.039 361 I HN 0.403 nan 8.210 nan 0.000 0.409 362 K N 1.360 121.424 120.400 -0.561 0.000 2.148 362 K HA -0.221 4.099 4.320 -0.000 0.000 0.204 362 K C 2.197 178.549 176.600 -0.412 0.000 1.050 362 K CA 1.319 57.238 56.287 -0.613 0.000 0.942 362 K CB -0.012 31.864 32.500 -1.040 0.000 0.724 362 K HN 0.137 nan 8.250 nan 0.000 0.446 363 K N -0.111 120.050 120.400 -0.398 0.000 2.152 363 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 363 K C 1.582 178.128 176.600 -0.091 0.000 1.048 363 K CA 1.431 57.560 56.287 -0.263 0.000 0.933 363 K CB -0.156 32.154 32.500 -0.317 0.000 0.721 363 K HN 0.305 nan 8.250 nan 0.000 0.447 364 Y N -0.177 120.060 120.300 -0.105 0.000 2.651 364 Y HA -0.185 4.365 4.550 -0.000 0.000 0.296 364 Y C 1.736 177.710 175.900 0.123 0.000 1.150 364 Y CA -0.134 57.959 58.100 -0.011 0.000 1.348 364 Y CB 0.272 38.705 38.460 -0.045 0.000 0.983 364 Y HN 0.129 nan 8.280 nan 0.000 0.555 365 I N -1.499 119.243 120.570 0.287 0.000 3.345 365 I HA -0.107 4.063 4.170 -0.000 0.000 0.258 365 I C 2.320 178.668 176.117 0.385 0.000 1.134 365 I CA 1.265 62.820 61.300 0.425 0.000 1.457 365 I CB -1.195 37.062 38.000 0.429 0.000 1.425 365 I HN 0.052 nan 8.210 nan 0.000 0.461 366 T N -1.102 113.527 114.554 0.126 0.000 3.163 366 T HA 0.052 4.402 4.350 -0.000 0.000 0.260 366 T C 1.365 176.141 174.700 0.126 0.000 1.156 366 T CA 0.913 63.057 62.100 0.075 0.000 1.072 366 T CB -0.570 68.241 68.868 -0.095 0.000 0.937 366 T HN 0.360 nan 8.240 nan 0.000 0.528 367 G N -0.080 108.807 108.800 0.146 0.000 3.519 367 G HA2 0.278 4.238 3.960 -0.000 0.000 0.269 367 G HA3 0.278 4.238 3.960 -0.000 0.000 0.269 367 G C 0.367 175.333 174.900 0.109 0.000 1.028 367 G CA -0.388 44.774 45.100 0.103 0.000 0.809 367 G HN 0.294 nan 8.290 nan 0.000 0.521 368 E N 0.657 120.942 120.200 0.143 0.000 2.849 368 E HA 0.342 4.692 4.350 -0.000 0.000 0.257 368 E C -0.444 176.074 176.600 -0.137 0.000 1.306 368 E CA -0.197 56.146 56.400 -0.095 0.000 1.058 368 E CB 0.803 30.234 29.700 -0.448 0.000 1.249 368 E HN 0.200 nan 8.360 nan 0.000 0.638 369 E N 0.626 120.646 120.200 -0.299 0.000 2.186 369 E HA 0.179 4.529 4.350 -0.000 0.000 0.255 369 E C -0.764 175.683 176.600 -0.256 0.000 0.881 369 E CA -0.142 56.173 56.400 -0.142 0.000 0.752 369 E CB 0.609 30.267 29.700 -0.069 0.000 1.176 369 E HN 0.355 nan 8.360 nan 0.000 0.421 370 Y N 1.441 121.830 120.300 0.149 0.000 2.625 370 Y HA 0.007 4.557 4.550 -0.000 0.000 0.285 370 Y C 1.442 177.475 175.900 0.222 0.000 1.168 370 Y CA -0.305 57.909 58.100 0.190 0.000 1.250 370 Y CB 0.226 38.842 38.460 0.258 0.000 1.130 370 Y HN 0.502 nan 8.280 nan 0.000 0.526 371 D N -1.347 119.188 120.400 0.224 0.000 2.371 371 D HA -0.022 4.618 4.640 -0.000 0.000 0.221 371 D C 0.224 176.641 176.300 0.195 0.000 0.986 371 D CA 0.631 54.742 54.000 0.186 0.000 0.899 371 D CB 0.107 40.974 40.800 0.112 0.000 0.902 371 D HN 0.106 nan 8.370 nan 0.000 0.530 372 T N -0.370 114.294 114.554 0.183 0.000 2.864 372 T HA 0.119 4.469 4.350 -0.000 0.000 0.299 372 T C 0.379 175.052 174.700 -0.045 0.000 1.166 372 T CA -0.727 61.452 62.100 0.132 0.000 1.007 372 T CB 2.645 71.532 68.868 0.033 0.000 1.219 372 T HN -0.037 nan 8.240 nan 0.000 0.506 373 E N 0.625 120.714 120.200 -0.185 0.000 2.472 373 E HA -0.148 4.202 4.350 -0.000 0.000 0.200 373 E C 1.537 177.884 176.600 -0.423 0.000 1.046 373 E CA 0.958 56.916 56.400 -0.736 0.000 0.871 373 E CB 0.169 29.697 29.700 -0.287 0.000 0.806 373 E HN 0.715 nan 8.360 nan 0.000 0.533 374 E N -0.388 119.678 120.200 -0.224 0.000 2.106 374 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 374 E C 1.926 178.420 176.600 -0.177 0.000 0.984 374 E CA 1.176 57.484 56.400 -0.153 0.000 0.806 374 E CB -0.255 29.388 29.700 -0.095 0.000 0.750 374 E HN 0.379 nan 8.360 nan 0.000 0.458 375 G N 0.694 109.344 108.800 -0.250 0.000 2.418 375 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 375 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 375 G C 1.662 176.437 174.900 -0.209 0.000 1.158 375 G CA 0.889 45.769 45.100 -0.366 0.000 0.771 375 G HN 0.411 nan 8.290 nan 0.000 0.545 376 A N 0.775 123.525 122.820 -0.116 0.000 1.908 376 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 376 A C 2.411 180.076 177.584 0.136 0.000 1.181 376 A CA 1.435 53.545 52.037 0.122 0.000 0.627 376 A CB -0.348 18.558 19.000 -0.157 0.000 0.818 376 A HN 0.404 nan 8.150 nan 0.000 0.445 377 I N -0.760 119.806 120.570 -0.007 0.000 2.286 377 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 377 I C 2.481 178.661 176.117 0.105 0.000 1.104 377 I CA 1.075 62.398 61.300 0.039 0.000 1.397 377 I CB -0.454 37.523 38.000 -0.039 0.000 1.072 377 I HN 0.270 nan 8.210 nan 0.000 0.417 378 E N 1.299 121.518 120.200 0.032 0.000 2.051 378 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 378 E C 2.361 178.990 176.600 0.049 0.000 0.991 378 E CA 1.518 57.927 56.400 0.015 0.000 0.799 378 E CB -0.457 29.220 29.700 -0.039 0.000 0.748 378 E HN 0.464 nan 8.360 nan 0.000 0.449 379 A N 1.338 124.236 122.820 0.129 0.000 1.884 379 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 379 A C 2.164 179.873 177.584 0.209 0.000 1.197 379 A CA 1.896 54.078 52.037 0.242 0.000 0.637 379 A CB -1.122 18.170 19.000 0.488 0.000 0.827 379 A HN 0.306 nan 8.150 nan 0.000 0.450 380 F N 1.236 121.269 119.950 0.139 0.000 2.011 380 F HA -0.248 4.279 4.527 -0.000 0.000 0.296 380 F C 2.566 178.263 175.800 -0.173 0.000 1.144 380 F CA 2.798 60.734 58.000 -0.105 0.000 1.185 380 F CB -1.039 37.916 39.000 -0.076 0.000 0.961 380 F HN 0.261 nan 8.300 nan 0.000 0.485 381 T N 1.547 116.114 114.554 0.021 0.000 2.592 381 T HA -0.322 4.027 4.350 -0.000 0.000 0.267 381 T C 1.684 176.221 174.700 -0.271 0.000 1.060 381 T CA 1.901 63.939 62.100 -0.104 0.000 1.167 381 T CB -0.760 68.118 68.868 0.016 0.000 0.863 381 T HN 0.349 nan 8.240 nan 0.000 0.431 382 N N 1.150 119.671 118.700 -0.299 0.000 2.061 382 N HA -0.078 4.662 4.740 -0.000 0.000 0.193 382 N C 1.987 177.175 175.510 -0.535 0.000 1.030 382 N CA 1.316 54.033 53.050 -0.555 0.000 0.856 382 N CB -0.538 37.369 38.487 -0.967 0.000 1.023 382 N HN 0.424 nan 8.380 nan 0.000 0.424 383 I N 1.033 121.362 120.570 -0.402 0.000 2.133 383 I HA -0.220 3.950 4.170 -0.000 0.000 0.238 383 I C 2.748 178.747 176.117 -0.197 0.000 1.074 383 I CA 0.864 62.052 61.300 -0.187 0.000 1.342 383 I CB -0.328 37.615 38.000 -0.095 0.000 1.053 383 I HN 0.109 nan 8.210 nan 0.000 0.404 384 R N 1.023 121.240 120.500 -0.471 0.000 2.119 384 R HA -0.259 4.081 4.340 -0.000 0.000 0.246 384 R C 1.770 177.949 176.300 -0.202 0.000 1.146 384 R CA 2.526 58.367 56.100 -0.432 0.000 0.962 384 R CB -0.326 29.534 30.300 -0.735 0.000 0.863 384 R HN 0.338 nan 8.270 nan 0.000 0.442 385 D N -0.660 119.632 120.400 -0.179 0.000 2.123 385 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 385 D C 1.480 177.773 176.300 -0.012 0.000 0.976 385 D CA 0.966 54.913 54.000 -0.089 0.000 0.831 385 D CB -0.275 40.469 40.800 -0.093 0.000 0.974 385 D HN 0.225 nan 8.370 nan 0.000 0.469 386 F N 0.810 120.699 119.950 -0.101 0.000 2.146 386 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 386 F C 1.893 177.701 175.800 0.012 0.000 1.096 386 F CA 1.037 59.045 58.000 0.013 0.000 1.275 386 F CB -0.022 39.071 39.000 0.155 0.000 1.008 386 F HN -0.096 nan 8.300 nan 0.000 0.480 387 L N -0.439 120.918 121.223 0.223 0.000 1.994 387 L HA -0.204 4.135 4.340 -0.000 0.000 0.208 387 L C 2.343 179.217 176.870 0.007 0.000 1.071 387 L CA 1.104 56.023 54.840 0.132 0.000 0.745 387 L CB -0.865 41.243 42.059 0.082 0.000 0.892 387 L HN 0.229 nan 8.230 nan 0.000 0.431 388 L N -0.748 120.459 121.223 -0.026 0.000 2.376 388 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 388 L C 1.852 178.683 176.870 -0.064 0.000 1.133 388 L CA 1.543 56.358 54.840 -0.042 0.000 0.816 388 L CB -0.043 41.988 42.059 -0.046 0.000 0.933 388 L HN 0.154 nan 8.230 nan 0.000 0.449 389 L N -1.825 119.335 121.223 -0.104 0.000 2.638 389 L HA 0.215 4.555 4.340 -0.000 0.000 0.232 389 L C 1.955 178.710 176.870 -0.192 0.000 1.099 389 L CA 0.066 54.828 54.840 -0.130 0.000 0.883 389 L CB 0.180 42.165 42.059 -0.123 0.000 1.136 389 L HN 0.117 nan 8.230 nan 0.000 0.492 390 R N -0.810 119.522 120.500 -0.279 0.000 2.539 390 R HA 0.317 4.657 4.340 -0.000 0.000 0.342 390 R C 0.989 177.178 176.300 -0.186 0.000 0.941 390 R CA 0.122 56.030 56.100 -0.320 0.000 1.146 390 R CB 0.727 30.623 30.300 -0.673 0.000 1.541 390 R HN 0.156 nan 8.270 nan 0.000 0.525 391 M N -0.498 119.039 119.600 -0.106 0.000 2.215 391 M HA 0.320 4.800 4.480 -0.000 0.000 0.391 391 M C -0.023 176.280 176.300 0.006 0.000 0.914 391 M CA 0.006 55.303 55.300 -0.006 0.000 1.035 391 M CB 1.849 34.495 32.600 0.076 0.000 1.944 391 M HN 0.086 nan 8.290 nan 0.000 0.656 392 A N 2.049 124.857 122.820 -0.019 0.000 2.154 392 A HA -0.121 4.199 4.320 -0.000 0.000 0.274 392 A C -0.146 177.445 177.584 0.011 0.000 1.373 392 A CA 1.252 53.284 52.037 -0.008 0.000 0.751 392 A CB -1.938 17.059 19.000 -0.005 0.000 1.149 392 A HN 0.486 nan 8.150 nan 0.000 0.337 393 T N 0.937 115.499 114.554 0.014 0.000 2.982 393 T HA 0.492 4.842 4.350 -0.000 0.000 0.321 393 T C -0.473 174.232 174.700 0.008 0.000 1.229 393 T CA -0.673 61.441 62.100 0.024 0.000 1.044 393 T CB 1.372 70.271 68.868 0.051 0.000 1.184 393 T HN 0.605 nan 8.240 nan 0.000 0.477 394 N N 1.036 119.736 118.700 0.000 0.000 2.456 394 N HA 0.544 5.284 4.740 -0.000 0.000 0.296 394 N C -0.475 175.015 175.510 -0.033 0.000 1.102 394 N CA -0.956 52.083 53.050 -0.019 0.000 0.924 394 N CB 1.404 39.886 38.487 -0.009 0.000 1.186 394 N HN 0.418 nan 8.380 nan 0.000 0.492 395 L N 1.940 123.128 121.223 -0.058 0.000 2.525 395 L HA -0.020 4.320 4.340 -0.000 0.000 0.278 395 L C 0.800 177.613 176.870 -0.095 0.000 1.218 395 L CA 0.096 54.892 54.840 -0.072 0.000 0.878 395 L CB 0.131 42.150 42.059 -0.068 0.000 1.127 395 L HN 0.472 nan 8.230 nan 0.000 0.492 396 Q N 2.320 121.973 119.800 -0.247 0.000 2.330 396 Q HA 0.099 4.439 4.340 -0.000 0.000 0.279 396 Q C -0.319 175.605 176.000 -0.127 0.000 1.024 396 Q CA 0.540 56.180 55.803 -0.273 0.000 0.900 396 Q CB 1.002 29.357 28.738 -0.639 0.000 1.221 396 Q HN 0.588 nan 8.270 nan 0.000 0.396 397 S N 3.326 119.044 115.700 0.030 0.000 2.532 397 S HA 0.857 5.327 4.470 -0.000 0.000 0.301 397 S C -1.640 173.071 174.600 0.185 0.000 1.083 397 S CA -0.794 57.489 58.200 0.139 0.000 1.025 397 S CB 0.402 63.672 63.200 0.117 0.000 1.056 397 S HN 0.548 nan 8.310 nan 0.000 0.494 398 L N 0.994 122.368 121.223 0.252 0.000 2.505 398 L HA 0.712 5.052 4.340 -0.000 0.000 0.259 398 L C -0.557 176.462 176.870 0.249 0.000 0.952 398 L CA -0.616 54.362 54.840 0.230 0.000 0.840 398 L CB 1.397 43.605 42.059 0.248 0.000 1.358 398 L HN 0.452 nan 8.230 nan 0.000 0.409 399 T N 1.421 116.085 114.554 0.183 0.000 2.882 399 T HA 0.622 4.972 4.350 -0.000 0.000 0.287 399 T C 0.871 175.682 174.700 0.184 0.000 0.992 399 T CA 0.190 62.398 62.100 0.180 0.000 1.076 399 T CB 1.389 70.325 68.868 0.113 0.000 0.961 399 T HN 1.041 nan 8.240 nan 0.000 0.490 400 G N 0.940 109.881 108.800 0.236 0.000 2.413 400 G HA2 0.217 4.176 3.960 -0.000 0.000 0.300 400 G HA3 0.217 4.176 3.960 -0.000 0.000 0.300 400 G C 0.525 175.485 174.900 0.101 0.000 1.370 400 G CA 0.257 45.465 45.100 0.180 0.000 1.110 400 G HN 0.756 nan 8.290 nan 0.000 0.596 401 K N -2.773 117.672 120.400 0.075 0.000 1.992 401 K HA 0.010 4.330 4.320 -0.000 0.000 0.130 401 K C 0.577 177.202 176.600 0.041 0.000 2.094 401 K CA -0.346 55.969 56.287 0.048 0.000 1.087 401 K CB 0.250 32.770 32.500 0.033 0.000 2.189 401 K HN 0.281 nan 8.250 nan 0.000 0.437 402 R N 2.869 123.399 120.500 0.049 0.000 2.267 402 R HA 0.109 4.449 4.340 -0.000 0.000 0.319 402 R C 0.036 176.401 176.300 0.107 0.000 1.067 402 R CA 0.195 56.328 56.100 0.055 0.000 0.936 402 R CB 1.094 31.414 30.300 0.034 0.000 1.006 402 R HN 0.287 nan 8.270 nan 0.000 0.452 403 E N 1.997 122.245 120.200 0.079 0.000 2.973 403 E HA -0.021 4.329 4.350 -0.000 0.000 0.279 403 E C -0.300 176.460 176.600 0.267 0.000 1.473 403 E CA 0.122 56.567 56.400 0.076 0.000 1.251 403 E CB 0.486 30.195 29.700 0.016 0.000 1.063 403 E HN 0.560 nan 8.360 nan 0.000 0.685 404 H N 0.000 119.069 119.070 -0.002 0.000 2.539 404 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 404 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 404 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496