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 2b9i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKRIVYNIS SDFQLKSLLG EGAYGVVCSA THKPTGEIVA IKKIEPFDKP DATA SEQUENCE LFALRTLREI KILKHFKHEN IITIFNIQRP DSFENFNEVY IIQELMQTDL DATA SEQUENCE HRVISTQMLS DDHIQYFIYQ TLRAVKVLHG SNVIHRDLKP SNLLINSNCD DATA SEQUENCE LKVCDFGLAR IIDEXXXXXX XXXXXXXXXV EFVATRWYRA PEVMLTSAKY DATA SEQUENCE SRAMDVWSCG CILAELFLRR PIFPGRDYRH QLLLIFGIIG TPHSDNDLRC DATA SEQUENCE IESPRAREYI KSLPMYPAAP LEKMFPRVNP KGIDLLQRML VFDPAKRITA DATA SEQUENCE KEALEHPYLQ TYHDPNDEPE GEPIPPSFFE FDHYKEALTT KDLKKLIWNE DATA SEQUENCE IFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 P HA 0.175 nan 4.420 nan 0.000 0.258 2 P C 0.663 177.972 177.300 0.015 0.000 1.172 2 P CA 0.461 63.567 63.100 0.011 0.000 0.762 2 P CB 0.584 32.294 31.700 0.017 0.000 0.764 3 K N 3.952 124.361 120.400 0.014 0.000 2.211 3 K HA -0.218 4.099 4.320 -0.006 0.000 0.204 3 K C 1.771 178.386 176.600 0.026 0.000 1.047 3 K CA 2.011 58.308 56.287 0.017 0.000 0.935 3 K CB -0.891 31.617 32.500 0.014 0.000 0.728 3 K HN 0.757 nan 8.250 nan 0.000 0.452 4 R N -0.622 119.894 120.500 0.027 0.000 2.189 4 R HA 0.052 4.388 4.340 -0.006 0.000 0.223 4 R C 0.188 176.519 176.300 0.051 0.000 1.092 4 R CA 0.447 56.566 56.100 0.032 0.000 0.989 4 R CB -0.652 29.663 30.300 0.025 0.000 0.876 4 R HN 0.302 nan 8.270 nan 0.000 0.457 5 I N 2.347 122.958 120.570 0.067 0.000 2.436 5 I HA 0.041 4.208 4.170 -0.006 0.000 0.289 5 I C -0.599 175.615 176.117 0.162 0.000 1.083 5 I CA -0.032 61.343 61.300 0.124 0.000 1.372 5 I CB 1.668 39.753 38.000 0.140 0.000 1.408 5 I HN -0.099 nan 8.210 nan 0.000 0.516 6 V N 8.021 128.053 119.914 0.196 0.000 2.444 6 V HA 0.356 4.473 4.120 -0.006 0.000 0.294 6 V C -0.941 175.332 176.094 0.298 0.000 1.022 6 V CA -0.788 61.631 62.300 0.198 0.000 0.850 6 V CB 1.271 33.157 31.823 0.105 0.000 0.992 6 V HN 0.333 nan 8.190 nan 0.000 0.426 7 Y N 2.584 122.892 120.300 0.013 0.000 2.328 7 Y HA 0.389 4.935 4.550 -0.006 0.000 0.333 7 Y C 0.806 176.607 175.900 -0.164 0.000 0.958 7 Y CA -1.371 56.700 58.100 -0.048 0.000 1.167 7 Y CB 1.435 39.806 38.460 -0.148 0.000 1.151 7 Y HN 0.628 nan 8.280 nan 0.000 0.470 8 N N 4.901 123.552 118.700 -0.082 0.000 3.303 8 N HA 0.159 4.895 4.740 -0.006 0.000 0.304 8 N C -0.591 174.756 175.510 -0.272 0.000 1.302 8 N CA -0.208 52.799 53.050 -0.072 0.000 1.213 8 N CB 0.154 38.695 38.487 0.090 0.000 1.481 8 N HN 0.349 nan 8.380 nan 0.000 0.546 9 I N -2.742 117.668 120.570 -0.266 0.000 3.133 9 I HA 0.478 4.645 4.170 -0.006 0.000 0.311 9 I C 0.599 176.740 176.117 0.040 0.000 1.072 9 I CA -1.631 59.550 61.300 -0.199 0.000 1.015 9 I CB 0.763 38.585 38.000 -0.296 0.000 1.233 9 I HN -0.010 nan 8.210 nan 0.000 0.473 10 S N 1.500 117.299 115.700 0.165 0.000 2.561 10 S HA -0.016 4.451 4.470 -0.006 0.000 0.294 10 S C 1.254 175.944 174.600 0.150 0.000 1.294 10 S CA 0.455 58.752 58.200 0.161 0.000 1.055 10 S CB -0.002 63.304 63.200 0.176 0.000 0.819 10 S HN 0.925 nan 8.310 nan 0.000 0.503 11 S N 2.313 118.050 115.700 0.062 0.000 2.603 11 S HA 0.004 4.471 4.470 -0.006 0.000 0.229 11 S C 0.777 175.367 174.600 -0.017 0.000 0.972 11 S CA 0.382 58.603 58.200 0.035 0.000 0.935 11 S CB -0.188 63.019 63.200 0.012 0.000 0.769 11 S HN 0.776 nan 8.310 nan 0.000 0.536 12 D N 0.709 121.058 120.400 -0.084 0.000 2.348 12 D HA 0.160 4.797 4.640 -0.006 0.000 0.216 12 D C -0.306 175.803 176.300 -0.318 0.000 0.970 12 D CA 0.448 54.289 54.000 -0.265 0.000 0.889 12 D CB -0.134 40.423 40.800 -0.403 0.000 0.912 12 D HN 0.381 nan 8.370 nan 0.000 0.524 13 F N 0.416 120.362 119.950 -0.007 0.000 2.397 13 F HA 0.393 4.916 4.527 -0.006 0.000 0.331 13 F C 0.560 176.336 175.800 -0.039 0.000 1.090 13 F CA -0.794 57.207 58.000 0.003 0.000 1.065 13 F CB 1.308 40.317 39.000 0.014 0.000 1.184 13 F HN -0.385 nan 8.300 nan 0.000 0.499 14 Q N 3.010 122.924 119.800 0.190 0.000 2.294 14 Q HA 0.432 4.768 4.340 -0.006 0.000 0.264 14 Q C -1.368 174.641 176.000 0.015 0.000 0.992 14 Q CA -0.329 55.510 55.803 0.061 0.000 0.747 14 Q CB 1.126 29.879 28.738 0.024 0.000 1.262 14 Q HN 0.601 nan 8.270 nan 0.000 0.452 15 L N 3.500 124.686 121.223 -0.063 0.000 2.543 15 L HA 0.031 4.367 4.340 -0.006 0.000 0.285 15 L C 0.964 177.787 176.870 -0.078 0.000 1.236 15 L CA 0.449 55.204 54.840 -0.141 0.000 0.871 15 L CB 0.435 42.359 42.059 -0.226 0.000 1.121 15 L HN 0.771 nan 8.230 nan 0.000 0.501 16 K N 1.011 121.365 120.400 -0.076 0.000 2.386 16 K HA 0.228 4.544 4.320 -0.006 0.000 0.237 16 K C 0.105 176.679 176.600 -0.044 0.000 1.122 16 K CA -0.040 56.223 56.287 -0.040 0.000 0.838 16 K CB 0.741 33.231 32.500 -0.017 0.000 1.364 16 K HN 0.577 nan 8.250 nan 0.000 0.440 17 S N 0.486 116.158 115.700 -0.046 0.000 2.548 17 S HA 0.413 4.880 4.470 -0.006 0.000 0.286 17 S C -1.720 172.854 174.600 -0.043 0.000 1.098 17 S CA -0.782 57.397 58.200 -0.035 0.000 0.930 17 S CB 1.660 64.849 63.200 -0.017 0.000 1.070 17 S HN 0.309 nan 8.310 nan 0.000 0.480 18 L N 3.908 125.114 121.223 -0.028 0.000 2.315 18 L HA 0.432 4.769 4.340 -0.006 0.000 0.283 18 L C 0.007 176.875 176.870 -0.004 0.000 1.089 18 L CA 0.461 55.293 54.840 -0.013 0.000 0.833 18 L CB -0.262 41.798 42.059 0.002 0.000 1.170 18 L HN 0.783 nan 8.230 nan 0.000 0.442 19 L N 4.634 125.856 121.223 -0.001 0.000 2.537 19 L HA 0.497 4.833 4.340 -0.006 0.000 0.224 19 L C 0.942 177.811 176.870 -0.002 0.000 1.065 19 L CA 0.270 55.109 54.840 -0.002 0.000 0.860 19 L CB -0.037 42.018 42.059 -0.007 0.000 1.086 19 L HN 0.780 nan 8.230 nan 0.000 0.482 20 G N 0.374 109.175 108.800 0.002 0.000 2.753 20 G HA2 0.497 4.454 3.960 -0.006 0.000 0.297 20 G HA3 0.497 4.454 3.960 -0.006 0.000 0.297 20 G C -1.815 173.085 174.900 0.000 0.000 1.430 20 G CA -0.160 44.936 45.100 -0.007 0.000 1.040 20 G HN -0.066 nan 8.290 nan 0.000 0.530 21 E N 1.001 121.198 120.200 -0.004 0.000 2.265 21 E HA 0.652 4.999 4.350 -0.006 0.000 0.262 21 E C -0.158 176.441 176.600 -0.003 0.000 0.889 21 E CA -0.766 55.634 56.400 0.001 0.000 0.789 21 E CB 1.692 31.398 29.700 0.011 0.000 1.221 21 E HN 0.859 nan 8.360 nan 0.000 0.414 22 G N 1.506 110.305 108.800 -0.002 0.000 2.695 22 G HA2 0.520 4.476 3.960 -0.006 0.000 0.290 22 G HA3 0.520 4.476 3.960 -0.006 0.000 0.290 22 G C 0.184 175.118 174.900 0.056 0.000 1.410 22 G CA -0.140 44.972 45.100 0.021 0.000 0.844 22 G HN 0.512 nan 8.290 nan 0.000 0.478 23 A N -0.926 121.964 122.820 0.116 0.000 2.121 23 A HA 0.074 4.391 4.320 -0.006 0.000 0.218 23 A C 1.629 179.424 177.584 0.352 0.000 1.154 23 A CA 2.029 54.189 52.037 0.205 0.000 0.679 23 A CB -0.393 18.760 19.000 0.255 0.000 0.795 23 A HN 0.904 nan 8.150 nan 0.000 0.458 24 Y N -0.794 119.566 120.300 0.101 0.000 2.382 24 Y HA 0.446 4.992 4.550 -0.006 0.000 0.292 24 Y C 1.065 176.952 175.900 -0.021 0.000 1.151 24 Y CA 0.363 58.501 58.100 0.064 0.000 1.198 24 Y CB -0.241 38.011 38.460 -0.347 0.000 1.195 24 Y HN 0.198 nan 8.280 nan 0.000 0.530 25 G N 0.327 108.955 108.800 -0.286 0.000 2.533 25 G HA2 0.564 4.520 3.960 -0.006 0.000 0.304 25 G HA3 0.564 4.520 3.960 -0.006 0.000 0.304 25 G C -2.104 172.694 174.900 -0.170 0.000 1.263 25 G CA -0.568 44.291 45.100 -0.401 0.000 0.964 25 G HN -0.015 nan 8.290 nan 0.000 0.479 26 V N 0.761 120.583 119.914 -0.154 0.000 2.525 26 V HA 0.485 4.601 4.120 -0.006 0.000 0.299 26 V C -0.526 175.592 176.094 0.040 0.000 1.034 26 V CA -0.625 61.654 62.300 -0.035 0.000 0.863 26 V CB 1.719 33.533 31.823 -0.016 0.000 0.999 26 V HN 0.596 nan 8.190 nan 0.000 0.423 27 V N 3.878 123.824 119.914 0.054 0.000 2.409 27 V HA 0.544 4.661 4.120 -0.006 0.000 0.291 27 V C -0.218 175.915 176.094 0.065 0.000 1.020 27 V CA -0.363 61.978 62.300 0.070 0.000 0.848 27 V CB 1.561 33.391 31.823 0.011 0.000 0.990 27 V HN 0.965 nan 8.190 nan 0.000 0.430 28 C N 3.139 122.475 119.300 0.060 0.000 2.634 28 C HA 0.746 5.202 4.460 -0.006 0.000 0.313 28 C C 0.660 175.600 174.990 -0.082 0.000 1.198 28 C CA -0.741 58.239 59.018 -0.063 0.000 1.605 28 C CB 2.123 29.707 27.740 -0.260 0.000 2.196 28 C HN 0.970 nan 8.230 nan 0.000 0.486 29 S N 1.485 117.143 115.700 -0.070 0.000 2.632 29 S HA 0.876 5.342 4.470 -0.006 0.000 0.271 29 S C -0.458 174.103 174.600 -0.066 0.000 1.260 29 S CA -0.298 57.878 58.200 -0.039 0.000 1.010 29 S CB 1.365 64.558 63.200 -0.012 0.000 0.965 29 S HN 1.526 nan 8.310 nan 0.000 0.534 30 A N 0.944 123.758 122.820 -0.010 0.000 2.605 30 A HA 0.675 4.991 4.320 -0.006 0.000 0.294 30 A C -0.508 177.165 177.584 0.148 0.000 1.062 30 A CA -0.880 51.171 52.037 0.024 0.000 0.682 30 A CB 1.065 20.034 19.000 -0.051 0.000 1.278 30 A HN 0.752 nan 8.150 nan 0.000 0.410 31 T N 1.300 115.950 114.554 0.160 0.000 2.795 31 T HA 0.443 4.789 4.350 -0.006 0.000 0.282 31 T C -0.462 174.378 174.700 0.234 0.000 0.980 31 T CA 0.182 62.383 62.100 0.168 0.000 1.012 31 T CB 0.450 69.360 68.868 0.070 0.000 0.936 31 T HN 0.684 nan 8.240 nan 0.000 0.457 32 H N 3.874 122.993 119.070 0.083 0.000 2.908 32 H HA 0.302 4.854 4.556 -0.006 0.000 0.269 32 H C 1.303 176.531 175.328 -0.167 0.000 1.303 32 H CA -0.516 55.396 56.048 -0.226 0.000 1.341 32 H CB 0.259 29.863 29.762 -0.264 0.000 1.519 32 H HN 0.337 nan 8.280 nan 0.000 0.505 33 K N 4.207 124.382 120.400 -0.375 0.000 2.071 33 K HA -0.154 4.162 4.320 -0.006 0.000 0.217 33 K C -0.756 175.657 176.600 -0.312 0.000 1.054 33 K CA 1.853 57.972 56.287 -0.281 0.000 0.937 33 K CB -1.434 30.930 32.500 -0.228 0.000 0.719 33 K HN 0.567 nan 8.250 nan 0.000 0.454 34 P HA -0.093 nan 4.420 nan 0.000 0.218 34 P C 1.243 178.429 177.300 -0.190 0.000 1.148 34 P CA 1.743 64.645 63.100 -0.330 0.000 0.822 34 P CB -0.027 31.437 31.700 -0.394 0.000 0.784 35 T N -6.954 107.509 114.554 -0.151 0.000 2.990 35 T HA 0.352 4.698 4.350 -0.006 0.000 0.250 35 T C 1.621 176.322 174.700 0.003 0.000 1.041 35 T CA 0.531 62.637 62.100 0.010 0.000 1.010 35 T CB -0.344 68.617 68.868 0.155 0.000 1.003 35 T HN 0.174 nan 8.240 nan 0.000 0.499 36 G N 1.621 110.408 108.800 -0.022 0.000 2.184 36 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.264 36 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.264 36 G C -0.130 174.794 174.900 0.040 0.000 0.975 36 G CA 0.396 45.494 45.100 -0.003 0.000 0.642 36 G HN 0.903 nan 8.290 nan 0.000 0.536 37 E N 0.370 120.616 120.200 0.076 0.000 2.344 37 E HA 0.444 4.790 4.350 -0.006 0.000 0.270 37 E C 0.476 177.157 176.600 0.135 0.000 1.021 37 E CA -0.623 55.830 56.400 0.089 0.000 0.887 37 E CB 0.218 29.956 29.700 0.062 0.000 0.997 37 E HN 0.373 nan 8.360 nan 0.000 0.429 38 I N 5.895 126.537 120.570 0.120 0.000 2.331 38 I HA 0.220 4.386 4.170 -0.006 0.000 0.292 38 I C 0.133 176.348 176.117 0.163 0.000 0.998 38 I CA -0.676 60.702 61.300 0.130 0.000 1.267 38 I CB 1.066 39.118 38.000 0.087 0.000 1.386 38 I HN 0.380 nan 8.210 nan 0.000 0.476 39 V N 3.064 123.087 119.914 0.181 0.000 3.158 39 V HA 0.930 5.047 4.120 -0.006 0.000 0.311 39 V C -0.376 175.774 176.094 0.094 0.000 1.181 39 V CA -0.851 61.564 62.300 0.192 0.000 1.054 39 V CB 1.820 33.814 31.823 0.286 0.000 1.085 39 V HN 0.736 nan 8.190 nan 0.000 0.446 40 A N 1.926 124.783 122.820 0.062 0.000 2.304 40 A HA 0.894 5.210 4.320 -0.006 0.000 0.323 40 A C -0.564 177.021 177.584 0.001 0.000 1.195 40 A CA -0.657 51.387 52.037 0.012 0.000 0.826 40 A CB 0.397 19.393 19.000 -0.006 0.000 1.184 40 A HN 0.891 nan 8.150 nan 0.000 0.496 41 I N 2.151 122.726 120.570 0.007 0.000 2.439 41 I HA 0.324 4.490 4.170 -0.006 0.000 0.285 41 I C -0.109 176.123 176.117 0.191 0.000 1.021 41 I CA -0.460 60.883 61.300 0.072 0.000 1.091 41 I CB 1.970 40.002 38.000 0.053 0.000 1.242 41 I HN 0.674 nan 8.210 nan 0.000 0.439 42 K N 7.046 127.505 120.400 0.099 0.000 2.240 42 K HA 0.359 4.675 4.320 -0.006 0.000 0.271 42 K C -0.641 175.902 176.600 -0.095 0.000 1.018 42 K CA -0.644 55.651 56.287 0.013 0.000 0.874 42 K CB 1.269 33.737 32.500 -0.053 0.000 1.098 42 K HN 0.519 nan 8.250 nan 0.000 0.458 43 K N 6.037 126.302 120.400 -0.224 0.000 2.235 43 K HA 0.364 4.680 4.320 -0.006 0.000 0.266 43 K C -1.134 175.138 176.600 -0.547 0.000 0.980 43 K CA -0.566 55.393 56.287 -0.547 0.000 0.849 43 K CB 0.747 32.756 32.500 -0.819 0.000 1.098 43 K HN 0.545 nan 8.250 nan 0.000 0.445 44 I N 3.333 123.526 120.570 -0.628 0.000 2.533 44 I HA 0.209 4.375 4.170 -0.006 0.000 0.290 44 I C -0.584 175.224 176.117 -0.516 0.000 1.056 44 I CA -0.767 60.187 61.300 -0.577 0.000 1.057 44 I CB 2.202 39.844 38.000 -0.597 0.000 1.240 44 I HN 0.571 nan 8.210 nan 0.000 0.423 45 E N 7.458 127.408 120.200 -0.416 0.000 2.042 45 E HA 0.193 4.539 4.350 -0.006 0.000 0.260 45 E C -1.840 174.497 176.600 -0.438 0.000 0.975 45 E CA -1.466 54.690 56.400 -0.408 0.000 0.799 45 E CB 1.165 30.667 29.700 -0.330 0.000 1.131 45 E HN 0.419 nan 8.360 nan 0.000 0.423 46 P HA 0.011 nan 4.420 nan 0.000 0.251 46 P C 0.158 177.001 177.300 -0.763 0.000 1.223 46 P CA 0.313 63.018 63.100 -0.658 0.000 0.796 46 P CB 0.203 31.341 31.700 -0.937 0.000 1.068 47 F N 0.323 120.148 119.950 -0.209 0.000 2.660 47 F HA 0.235 4.759 4.527 -0.006 0.000 0.297 47 F C 1.361 177.057 175.800 -0.172 0.000 1.132 47 F CA -0.202 57.685 58.000 -0.188 0.000 1.372 47 F CB -0.383 38.469 39.000 -0.247 0.000 1.003 47 F HN -0.163 nan 8.300 nan 0.000 0.524 48 D N -0.060 120.260 120.400 -0.133 0.000 2.366 48 D HA 0.072 4.708 4.640 -0.006 0.000 0.205 48 D C 0.560 176.810 176.300 -0.083 0.000 1.022 48 D CA 0.771 54.684 54.000 -0.145 0.000 0.868 48 D CB 0.602 41.234 40.800 -0.280 0.000 0.953 48 D HN 0.031 nan 8.370 nan 0.000 0.514 49 K N -0.051 120.336 120.400 -0.021 0.000 2.575 49 K HA 0.210 4.526 4.320 -0.006 0.000 0.255 49 K C -2.216 174.470 176.600 0.144 0.000 0.953 49 K CA -1.502 54.832 56.287 0.079 0.000 0.840 49 K CB 2.644 35.231 32.500 0.146 0.000 1.303 49 K HN -0.347 nan 8.250 nan 0.000 0.438 50 P HA -0.251 nan 4.420 nan 0.000 0.220 50 P C 1.460 178.821 177.300 0.101 0.000 1.155 50 P CA 0.876 64.030 63.100 0.090 0.000 0.880 50 P CB 0.287 32.023 31.700 0.059 0.000 0.790 51 L N -1.635 119.651 121.223 0.103 0.000 2.034 51 L HA -0.224 4.112 4.340 -0.006 0.000 0.217 51 L C 2.229 179.169 176.870 0.117 0.000 1.077 51 L CA 1.944 56.819 54.840 0.059 0.000 0.769 51 L CB -1.352 40.678 42.059 -0.049 0.000 0.890 51 L HN -0.103 nan 8.230 nan 0.000 0.435 52 F N -0.910 119.085 119.950 0.076 0.000 2.146 52 F HA -0.159 4.364 4.527 -0.006 0.000 0.298 52 F C 2.448 178.239 175.800 -0.015 0.000 1.096 52 F CA 1.189 59.265 58.000 0.127 0.000 1.275 52 F CB -0.769 38.277 39.000 0.076 0.000 1.008 52 F HN 0.192 nan 8.300 nan 0.000 0.480 53 A N 0.206 123.078 122.820 0.086 0.000 1.933 53 A HA -0.141 4.176 4.320 -0.006 0.000 0.218 53 A C 2.206 179.727 177.584 -0.104 0.000 1.175 53 A CA 1.324 53.316 52.037 -0.074 0.000 0.628 53 A CB -1.038 17.962 19.000 -0.001 0.000 0.814 53 A HN 0.385 nan 8.150 nan 0.000 0.444 54 L N -1.149 120.025 121.223 -0.082 0.000 2.017 54 L HA -0.217 4.119 4.340 -0.006 0.000 0.208 54 L C 2.834 179.600 176.870 -0.174 0.000 1.073 54 L CA 1.952 56.702 54.840 -0.151 0.000 0.745 54 L CB -0.483 41.558 42.059 -0.030 0.000 0.894 54 L HN 0.490 nan 8.230 nan 0.000 0.432 55 R N -0.386 120.027 120.500 -0.144 0.000 2.080 55 R HA -0.183 4.153 4.340 -0.006 0.000 0.236 55 R C 2.250 178.462 176.300 -0.146 0.000 1.137 55 R CA 2.274 58.227 56.100 -0.245 0.000 0.943 55 R CB -0.386 29.598 30.300 -0.527 0.000 0.846 55 R HN 0.252 nan 8.270 nan 0.000 0.431 56 T N 1.812 116.350 114.554 -0.028 0.000 2.665 56 T HA -0.186 4.161 4.350 -0.006 0.000 0.268 56 T C 1.658 176.322 174.700 -0.060 0.000 1.035 56 T CA 1.451 63.562 62.100 0.018 0.000 1.151 56 T CB -0.319 68.531 68.868 -0.030 0.000 0.862 56 T HN 0.152 nan 8.240 nan 0.000 0.438 57 L N 1.252 122.378 121.223 -0.160 0.000 2.046 57 L HA -0.027 4.309 4.340 -0.006 0.000 0.208 57 L C 2.447 179.239 176.870 -0.132 0.000 1.077 57 L CA 1.692 56.400 54.840 -0.221 0.000 0.747 57 L CB -0.553 41.165 42.059 -0.569 0.000 0.896 57 L HN 0.114 nan 8.230 nan 0.000 0.432 58 R N -0.623 119.765 120.500 -0.186 0.000 2.081 58 R HA -0.200 4.137 4.340 -0.006 0.000 0.235 58 R C 2.211 178.552 176.300 0.067 0.000 1.131 58 R CA 1.564 57.545 56.100 -0.198 0.000 0.960 58 R CB -0.363 29.642 30.300 -0.492 0.000 0.856 58 R HN 0.554 nan 8.270 nan 0.000 0.436 59 E N 0.762 120.989 120.200 0.045 0.000 2.077 59 E HA -0.181 4.166 4.350 -0.006 0.000 0.193 59 E C 1.850 178.545 176.600 0.158 0.000 0.989 59 E CA 0.998 57.486 56.400 0.147 0.000 0.800 59 E CB 0.145 29.914 29.700 0.115 0.000 0.746 59 E HN 0.120 nan 8.360 nan 0.000 0.452 60 I N 1.594 122.224 120.570 0.100 0.000 2.113 60 I HA -0.260 3.906 4.170 -0.006 0.000 0.238 60 I C 2.262 178.460 176.117 0.134 0.000 1.070 60 I CA 1.551 62.906 61.300 0.091 0.000 1.332 60 I CB -1.142 36.888 38.000 0.048 0.000 1.044 60 I HN 0.163 nan 8.210 nan 0.000 0.402 61 K N 0.356 120.853 120.400 0.162 0.000 2.113 61 K HA -0.179 4.137 4.320 -0.006 0.000 0.208 61 K C 2.026 178.861 176.600 0.392 0.000 1.047 61 K CA 1.201 57.622 56.287 0.223 0.000 0.928 61 K CB -0.125 32.411 32.500 0.060 0.000 0.716 61 K HN 0.209 nan 8.250 nan 0.000 0.446 62 I N 1.468 122.268 120.570 0.384 0.000 2.142 62 I HA -0.245 3.921 4.170 -0.006 0.000 0.240 62 I C 2.348 178.546 176.117 0.136 0.000 1.078 62 I CA 1.432 62.899 61.300 0.278 0.000 1.343 62 I CB -1.056 37.024 38.000 0.134 0.000 1.046 62 I HN 0.168 nan 8.210 nan 0.000 0.405 63 L N 0.348 121.608 121.223 0.061 0.000 2.043 63 L HA -0.252 4.084 4.340 -0.006 0.000 0.212 63 L C 2.471 179.396 176.870 0.092 0.000 1.075 63 L CA 1.590 56.458 54.840 0.047 0.000 0.752 63 L CB -0.561 41.551 42.059 0.088 0.000 0.891 63 L HN 0.223 nan 8.230 nan 0.000 0.432 64 K N -1.603 118.865 120.400 0.114 0.000 2.288 64 K HA -0.161 4.155 4.320 -0.006 0.000 0.201 64 K C 2.087 178.725 176.600 0.063 0.000 1.048 64 K CA 0.557 56.897 56.287 0.088 0.000 0.956 64 K CB -0.142 32.414 32.500 0.094 0.000 0.746 64 K HN 0.366 nan 8.250 nan 0.000 0.461 65 H N -0.219 118.854 119.070 0.005 0.000 2.372 65 H HA 0.035 4.588 4.556 -0.006 0.000 0.301 65 H C -0.044 175.077 175.328 -0.344 0.000 1.065 65 H CA 0.841 56.776 56.048 -0.188 0.000 1.364 65 H CB 0.254 29.806 29.762 -0.349 0.000 1.406 65 H HN -0.081 nan 8.280 nan 0.000 0.521 66 F N 0.805 120.759 119.950 0.005 0.000 2.377 66 F HA 0.306 4.829 4.527 -0.006 0.000 0.328 66 F C 0.317 176.104 175.800 -0.022 0.000 1.094 66 F CA -0.497 57.489 58.000 -0.024 0.000 1.093 66 F CB 1.078 40.051 39.000 -0.046 0.000 1.214 66 F HN -0.183 nan 8.300 nan 0.000 0.518 67 K N 1.472 122.013 120.400 0.236 0.000 2.827 67 K HA 0.203 4.520 4.320 -0.006 0.000 0.186 67 K C -1.359 175.370 176.600 0.215 0.000 1.093 67 K CA -0.279 56.101 56.287 0.156 0.000 0.993 67 K CB 0.318 32.861 32.500 0.071 0.000 1.199 67 K HN 0.501 nan 8.250 nan 0.000 0.598 68 H N 0.809 119.936 119.070 0.095 0.000 2.679 68 H HA 0.172 4.724 4.556 -0.006 0.000 0.360 68 H C -0.064 175.279 175.328 0.025 0.000 1.105 68 H CA -0.385 55.695 56.048 0.054 0.000 1.196 68 H CB 1.642 31.418 29.762 0.025 0.000 1.636 68 H HN 0.309 nan 8.280 nan 0.000 0.531 69 E N 2.234 122.356 120.200 -0.129 0.000 2.331 69 E HA -0.145 4.201 4.350 -0.006 0.000 0.199 69 E C 0.496 177.123 176.600 0.044 0.000 1.008 69 E CA 1.273 57.648 56.400 -0.041 0.000 0.843 69 E CB 0.052 29.700 29.700 -0.087 0.000 0.761 69 E HN 0.577 nan 8.360 nan 0.000 0.507 70 N N -0.337 118.485 118.700 0.204 0.000 2.214 70 N HA 0.230 4.967 4.740 -0.006 0.000 0.214 70 N C -0.625 174.956 175.510 0.119 0.000 1.132 70 N CA -0.061 53.082 53.050 0.155 0.000 0.856 70 N CB 0.800 39.373 38.487 0.142 0.000 1.020 70 N HN 0.034 nan 8.380 nan 0.000 0.509 71 I N 1.101 121.760 120.570 0.148 0.000 2.418 71 I HA 0.241 4.408 4.170 -0.006 0.000 0.287 71 I C -0.408 175.782 176.117 0.123 0.000 1.008 71 I CA -1.203 60.174 61.300 0.129 0.000 1.104 71 I CB 1.661 39.667 38.000 0.010 0.000 1.264 71 I HN -0.039 nan 8.210 nan 0.000 0.438 72 I N 5.881 126.537 120.570 0.144 0.000 2.906 72 I HA -0.103 4.063 4.170 -0.006 0.000 0.302 72 I C 0.469 176.604 176.117 0.030 0.000 1.220 72 I CA 0.990 62.331 61.300 0.068 0.000 1.441 72 I CB 0.422 38.460 38.000 0.063 0.000 1.336 72 I HN 0.535 nan 8.210 nan 0.000 0.565 73 T N 8.748 123.263 114.554 -0.065 0.000 2.794 73 T HA 0.319 4.666 4.350 -0.006 0.000 0.296 73 T C 0.222 174.761 174.700 -0.268 0.000 0.949 73 T CA -0.187 61.834 62.100 -0.132 0.000 1.101 73 T CB 0.250 69.017 68.868 -0.169 0.000 0.905 73 T HN 0.520 nan 8.240 nan 0.000 0.516 74 I N 3.651 124.135 120.570 -0.144 0.000 2.331 74 I HA 0.287 4.453 4.170 -0.006 0.000 0.292 74 I C -0.043 176.047 176.117 -0.046 0.000 0.998 74 I CA -0.717 60.508 61.300 -0.125 0.000 1.267 74 I CB 0.621 38.617 38.000 -0.008 0.000 1.386 74 I HN 0.556 nan 8.210 nan 0.000 0.476 75 F N 5.399 125.363 119.950 0.022 0.000 2.317 75 F HA 0.247 4.770 4.527 -0.006 0.000 0.293 75 F C 0.891 176.688 175.800 -0.005 0.000 1.085 75 F CA -0.055 57.951 58.000 0.010 0.000 1.390 75 F CB -0.509 38.498 39.000 0.011 0.000 1.077 75 F HN 0.558 nan 8.300 nan 0.000 0.517 76 N N -1.771 117.035 118.700 0.176 0.000 3.465 76 N HA 0.329 5.065 4.740 -0.006 0.000 0.244 76 N C -1.992 173.531 175.510 0.023 0.000 1.454 76 N CA -0.542 52.551 53.050 0.073 0.000 0.865 76 N CB 0.562 39.089 38.487 0.067 0.000 1.439 76 N HN -0.146 nan 8.380 nan 0.000 0.480 77 I N 1.515 122.058 120.570 -0.045 0.000 2.466 77 I HA 0.293 4.459 4.170 -0.006 0.000 0.289 77 I C -0.329 175.725 176.117 -0.105 0.000 1.026 77 I CA -0.827 60.434 61.300 -0.065 0.000 1.078 77 I CB 1.902 39.835 38.000 -0.112 0.000 1.249 77 I HN 0.559 nan 8.210 nan 0.000 0.429 78 Q N 5.912 125.705 119.800 -0.013 0.000 2.310 78 Q HA 0.022 4.359 4.340 -0.006 0.000 0.315 78 Q C -0.646 175.266 176.000 -0.146 0.000 1.081 78 Q CA 0.889 56.689 55.803 -0.005 0.000 0.981 78 Q CB 0.524 29.329 28.738 0.112 0.000 1.184 78 Q HN 0.410 nan 8.270 nan 0.000 0.389 79 R N 5.676 126.062 120.500 -0.191 0.000 2.202 79 R HA 0.356 4.692 4.340 -0.006 0.000 0.334 79 R C -2.084 174.154 176.300 -0.104 0.000 1.036 79 R CA -1.831 54.060 56.100 -0.348 0.000 0.878 79 R CB 0.565 30.678 30.300 -0.312 0.000 1.067 79 R HN 0.606 nan 8.270 nan 0.000 0.457 80 P HA 0.004 nan 4.420 nan 0.000 0.272 80 P C -0.277 177.122 177.300 0.166 0.000 1.223 80 P CA -0.249 62.885 63.100 0.057 0.000 0.784 80 P CB 0.635 32.353 31.700 0.030 0.000 0.923 81 D N -1.114 119.401 120.400 0.191 0.000 2.355 81 D HA 0.022 4.658 4.640 -0.006 0.000 0.218 81 D C 0.048 176.494 176.300 0.244 0.000 1.004 81 D CA 0.223 54.339 54.000 0.193 0.000 0.880 81 D CB -0.222 40.660 40.800 0.137 0.000 0.911 81 D HN 0.324 nan 8.370 nan 0.000 0.528 82 S N -2.102 113.794 115.700 0.326 0.000 2.565 82 S HA 0.293 4.760 4.470 -0.006 0.000 0.274 82 S C -0.151 174.699 174.600 0.417 0.000 1.144 82 S CA -0.995 57.404 58.200 0.332 0.000 0.849 82 S CB 0.168 63.484 63.200 0.192 0.000 1.103 82 S HN -0.109 nan 8.310 nan 0.000 0.455 83 F N 2.132 122.127 119.950 0.074 0.000 2.134 83 F HA 0.040 4.563 4.527 -0.006 0.000 0.299 83 F C 2.355 178.215 175.800 0.099 0.000 1.097 83 F CA 2.403 60.363 58.000 -0.068 0.000 1.264 83 F CB -0.185 38.511 39.000 -0.507 0.000 1.001 83 F HN 0.919 nan 8.300 nan 0.000 0.479 84 E N 0.868 121.159 120.200 0.151 0.000 2.085 84 E HA -0.250 4.096 4.350 -0.006 0.000 0.194 84 E C 0.682 177.303 176.600 0.035 0.000 0.994 84 E CA 1.919 58.358 56.400 0.066 0.000 0.801 84 E CB -0.835 28.914 29.700 0.083 0.000 0.743 84 E HN 0.572 nan 8.360 nan 0.000 0.453 85 N N -0.263 118.507 118.700 0.116 0.000 2.575 85 N HA 0.082 4.819 4.740 -0.006 0.000 0.275 85 N C -1.108 174.547 175.510 0.242 0.000 1.202 85 N CA -0.378 52.754 53.050 0.136 0.000 0.945 85 N CB 0.034 38.603 38.487 0.137 0.000 1.247 85 N HN 0.034 nan 8.380 nan 0.000 0.510 86 F N 1.437 121.376 119.950 -0.019 0.000 2.359 86 F HA 0.434 4.957 4.527 -0.006 0.000 0.369 86 F C 0.053 175.866 175.800 0.022 0.000 1.084 86 F CA -1.358 56.660 58.000 0.029 0.000 1.096 86 F CB 0.232 39.240 39.000 0.013 0.000 1.335 86 F HN 0.017 nan 8.300 nan 0.000 0.457 87 N N 3.439 122.156 118.700 0.029 0.000 2.166 87 N HA 0.078 4.814 4.740 -0.006 0.000 0.213 87 N C -0.733 174.709 175.510 -0.113 0.000 1.222 87 N CA 0.160 53.182 53.050 -0.047 0.000 0.900 87 N CB 1.039 39.520 38.487 -0.011 0.000 1.055 87 N HN 0.510 nan 8.380 nan 0.000 0.515 88 E N -0.150 119.997 120.200 -0.088 0.000 2.383 88 E HA 0.471 4.818 4.350 -0.006 0.000 0.275 88 E C -1.162 175.258 176.600 -0.300 0.000 0.918 88 E CA -0.608 55.594 56.400 -0.330 0.000 0.764 88 E CB 2.997 32.418 29.700 -0.465 0.000 1.252 88 E HN -0.265 nan 8.360 nan 0.000 0.449 89 V N 2.460 122.074 119.914 -0.500 0.000 2.435 89 V HA 0.385 4.501 4.120 -0.006 0.000 0.290 89 V C -1.296 174.416 176.094 -0.636 0.000 1.030 89 V CA -0.610 61.513 62.300 -0.294 0.000 0.881 89 V CB 0.629 32.354 31.823 -0.164 0.000 0.983 89 V HN 0.589 nan 8.190 nan 0.000 0.445 90 Y N 4.873 125.134 120.300 -0.066 0.000 2.376 90 Y HA 0.549 5.095 4.550 -0.006 0.000 0.326 90 Y C 0.195 176.047 175.900 -0.080 0.000 0.970 90 Y CA -0.604 57.434 58.100 -0.103 0.000 1.248 90 Y CB 1.175 39.580 38.460 -0.092 0.000 1.117 90 Y HN 0.437 nan 8.280 nan 0.000 0.476 91 I N 5.303 125.884 120.570 0.019 0.000 2.337 91 I HA 0.251 4.417 4.170 -0.006 0.000 0.291 91 I C -0.226 175.903 176.117 0.020 0.000 1.046 91 I CA -0.244 61.061 61.300 0.008 0.000 1.324 91 I CB 0.631 38.621 38.000 -0.016 0.000 1.409 91 I HN 0.473 nan 8.210 nan 0.000 0.494 92 I N 7.627 128.213 120.570 0.027 0.000 2.315 92 I HA 0.226 4.392 4.170 -0.006 0.000 0.291 92 I C 0.113 176.243 176.117 0.023 0.000 1.006 92 I CA -0.265 61.059 61.300 0.039 0.000 1.265 92 I CB 0.692 38.743 38.000 0.085 0.000 1.387 92 I HN 0.652 nan 8.210 nan 0.000 0.475 93 Q N 4.490 124.262 119.800 -0.047 0.000 2.605 93 Q HA 0.472 4.808 4.340 -0.006 0.000 0.296 93 Q C -0.765 175.019 176.000 -0.359 0.000 1.056 93 Q CA -1.053 54.577 55.803 -0.289 0.000 0.778 93 Q CB 1.625 30.240 28.738 -0.204 0.000 1.497 93 Q HN 0.486 nan 8.270 nan 0.000 0.443 94 E N 0.817 120.578 120.200 -0.731 0.000 2.465 94 E HA 0.022 4.369 4.350 -0.006 0.000 0.260 94 E C -1.105 175.441 176.600 -0.090 0.000 0.980 94 E CA -0.265 55.909 56.400 -0.376 0.000 0.927 94 E CB 0.554 30.043 29.700 -0.350 0.000 0.934 94 E HN 0.450 nan 8.360 nan 0.000 0.459 95 L N 5.622 126.868 121.223 0.038 0.000 2.331 95 L HA 0.241 4.578 4.340 -0.006 0.000 0.278 95 L C -0.602 176.281 176.870 0.022 0.000 1.106 95 L CA 0.127 54.987 54.840 0.033 0.000 0.824 95 L CB 0.955 43.054 42.059 0.067 0.000 1.142 95 L HN 0.591 nan 8.230 nan 0.000 0.443 96 M N 3.829 123.431 119.600 0.002 0.000 2.644 96 M HA 0.315 4.792 4.480 -0.006 0.000 0.316 96 M C 0.811 177.112 176.300 0.001 0.000 1.200 96 M CA -0.444 54.855 55.300 -0.000 0.000 0.944 96 M CB 1.943 34.530 32.600 -0.021 0.000 1.691 96 M HN 0.658 nan 8.290 nan 0.000 0.471 97 Q N 0.270 120.072 119.800 0.004 0.000 2.311 97 Q HA 0.075 4.411 4.340 -0.006 0.000 0.203 97 Q C -0.028 175.966 176.000 -0.010 0.000 0.954 97 Q CA 0.899 56.704 55.803 0.003 0.000 0.885 97 Q CB -0.002 28.744 28.738 0.013 0.000 0.963 97 Q HN 0.908 nan 8.270 nan 0.000 0.471 98 T N -0.816 113.722 114.554 -0.026 0.000 2.661 98 T HA 0.279 4.625 4.350 -0.006 0.000 0.303 98 T C -1.798 172.861 174.700 -0.068 0.000 1.658 98 T CA -0.765 61.312 62.100 -0.039 0.000 0.974 98 T CB 0.914 69.758 68.868 -0.039 0.000 1.857 98 T HN 0.219 nan 8.240 nan 0.000 0.475 99 D N -0.569 119.787 120.400 -0.073 0.000 2.340 99 D HA 0.603 5.240 4.640 -0.006 0.000 0.243 99 D C 1.041 177.255 176.300 -0.144 0.000 0.988 99 D CA -1.083 52.854 54.000 -0.105 0.000 0.959 99 D CB 1.143 41.900 40.800 -0.071 0.000 1.226 99 D HN 0.407 nan 8.370 nan 0.000 0.509 100 L N 0.449 121.546 121.223 -0.210 0.000 2.131 100 L HA -0.171 4.165 4.340 -0.006 0.000 0.210 100 L C 2.052 178.823 176.870 -0.165 0.000 1.092 100 L CA 1.786 56.457 54.840 -0.281 0.000 0.759 100 L CB -0.862 40.985 42.059 -0.353 0.000 0.903 100 L HN 0.712 nan 8.230 nan 0.000 0.435 101 H N -0.597 118.384 119.070 -0.148 0.000 2.319 101 H HA -0.184 4.368 4.556 -0.006 0.000 0.299 101 H C 2.254 177.547 175.328 -0.057 0.000 1.092 101 H CA 1.681 57.682 56.048 -0.079 0.000 1.302 101 H CB 0.153 29.883 29.762 -0.053 0.000 1.373 101 H HN 0.208 nan 8.280 nan 0.000 0.497 102 R N 0.744 121.178 120.500 -0.110 0.000 2.081 102 R HA -0.090 4.246 4.340 -0.006 0.000 0.235 102 R C 2.543 178.752 176.300 -0.152 0.000 1.131 102 R CA 1.139 57.164 56.100 -0.124 0.000 0.960 102 R CB -0.562 29.723 30.300 -0.026 0.000 0.856 102 R HN 0.277 nan 8.270 nan 0.000 0.436 103 V N 1.537 121.362 119.914 -0.148 0.000 2.343 103 V HA -0.251 3.865 4.120 -0.006 0.000 0.247 103 V C 2.471 178.495 176.094 -0.117 0.000 1.051 103 V CA 1.378 63.602 62.300 -0.126 0.000 1.036 103 V CB -0.405 31.311 31.823 -0.177 0.000 0.654 103 V HN 0.190 nan 8.190 nan 0.000 0.451 104 I N 0.547 121.023 120.570 -0.157 0.000 2.226 104 I HA -0.157 4.009 4.170 -0.006 0.000 0.245 104 I C 2.229 178.276 176.117 -0.117 0.000 1.100 104 I CA 1.656 62.889 61.300 -0.113 0.000 1.374 104 I CB -1.387 36.545 38.000 -0.112 0.000 1.057 104 I HN 0.318 nan 8.210 nan 0.000 0.413 105 S N 0.012 115.587 115.700 -0.208 0.000 2.660 105 S HA -0.014 4.453 4.470 -0.006 0.000 0.223 105 S C 1.372 175.920 174.600 -0.086 0.000 0.963 105 S CA 1.023 59.124 58.200 -0.165 0.000 0.932 105 S CB -0.376 62.662 63.200 -0.270 0.000 0.775 105 S HN 0.718 nan 8.310 nan 0.000 0.531 106 T N -2.461 112.053 114.554 -0.067 0.000 3.412 106 T HA 0.324 4.670 4.350 -0.006 0.000 0.305 106 T C -0.266 174.425 174.700 -0.015 0.000 0.892 106 T CA -0.403 61.677 62.100 -0.033 0.000 0.936 106 T CB 0.158 69.007 68.868 -0.032 0.000 1.202 106 T HN 0.142 nan 8.240 nan 0.000 0.621 107 Q N 0.952 120.745 119.800 -0.011 0.000 2.345 107 Q HA 0.604 4.940 4.340 -0.006 0.000 0.275 107 Q C -1.252 174.770 176.000 0.035 0.000 1.063 107 Q CA -0.927 54.883 55.803 0.011 0.000 0.819 107 Q CB 2.242 30.982 28.738 0.004 0.000 1.356 107 Q HN 0.259 nan 8.270 nan 0.000 0.418 108 M N 3.592 123.224 119.600 0.053 0.000 2.094 108 M HA 0.341 4.817 4.480 -0.006 0.000 0.348 108 M C -0.863 175.510 176.300 0.121 0.000 1.267 108 M CA -0.072 55.275 55.300 0.079 0.000 1.125 108 M CB -0.324 32.318 32.600 0.070 0.000 1.527 108 M HN 0.470 nan 8.290 nan 0.000 0.447 109 L N 2.781 124.096 121.223 0.153 0.000 2.326 109 L HA 0.338 4.675 4.340 -0.006 0.000 0.278 109 L C 1.066 178.092 176.870 0.260 0.000 1.092 109 L CA -0.474 54.509 54.840 0.238 0.000 0.810 109 L CB 0.983 43.191 42.059 0.249 0.000 1.153 109 L HN 0.757 nan 8.230 nan 0.000 0.439 110 S N -0.054 115.842 115.700 0.326 0.000 2.617 110 S HA 0.005 4.471 4.470 -0.006 0.000 0.259 110 S C 0.597 175.296 174.600 0.165 0.000 1.301 110 S CA -0.425 57.865 58.200 0.151 0.000 0.984 110 S CB 1.077 64.272 63.200 -0.009 0.000 0.954 110 S HN 0.752 nan 8.310 nan 0.000 0.572 111 D N -0.245 120.232 120.400 0.128 0.000 2.269 111 D HA -0.085 4.551 4.640 -0.006 0.000 0.208 111 D C 1.075 177.457 176.300 0.136 0.000 0.963 111 D CA 1.020 55.138 54.000 0.196 0.000 0.864 111 D CB -0.139 40.762 40.800 0.168 0.000 0.936 111 D HN 0.491 nan 8.370 nan 0.000 0.505 112 D N -0.501 119.907 120.400 0.013 0.000 2.084 112 D HA -0.155 4.482 4.640 -0.006 0.000 0.194 112 D C 1.787 178.073 176.300 -0.024 0.000 0.990 112 D CA 1.059 55.030 54.000 -0.048 0.000 0.826 112 D CB -0.556 40.129 40.800 -0.192 0.000 0.971 112 D HN 0.507 nan 8.370 nan 0.000 0.453 113 H N 0.292 119.318 119.070 -0.072 0.000 2.353 113 H HA -0.075 4.479 4.556 -0.005 0.000 0.298 113 H C 2.335 177.513 175.328 -0.250 0.000 1.103 113 H CA 0.755 56.634 56.048 -0.282 0.000 1.293 113 H CB 0.060 29.695 29.762 -0.212 0.000 1.372 113 H HN 0.128 nan 8.280 nan 0.000 0.501 114 I N 0.499 121.175 120.570 0.176 0.000 2.202 114 I HA -0.275 3.891 4.170 -0.006 0.000 0.242 114 I C 2.392 178.608 176.117 0.166 0.000 1.091 114 I CA 1.224 62.663 61.300 0.232 0.000 1.368 114 I CB -0.376 37.816 38.000 0.320 0.000 1.058 114 I HN 0.349 nan 8.210 nan 0.000 0.410 115 Q N -0.188 119.677 119.800 0.108 0.000 2.077 115 Q HA -0.283 4.054 4.340 -0.006 0.000 0.206 115 Q C 2.241 178.241 176.000 0.000 0.000 0.989 115 Q CA 2.166 57.933 55.803 -0.060 0.000 0.853 115 Q CB -0.294 28.376 28.738 -0.114 0.000 0.907 115 Q HN 0.486 nan 8.270 nan 0.000 0.418 116 Y N -0.098 120.016 120.300 -0.310 0.000 2.220 116 Y HA -0.199 4.347 4.550 -0.005 0.000 0.291 116 Y C 1.746 177.538 175.900 -0.181 0.000 1.129 116 Y CA 1.008 58.735 58.100 -0.622 0.000 1.161 116 Y CB -0.307 37.724 38.460 -0.715 0.000 0.997 116 Y HN 0.032 nan 8.280 nan 0.000 0.522 117 F N -0.455 119.430 119.950 -0.109 0.000 2.102 117 F HA -0.197 4.327 4.527 -0.005 0.000 0.298 117 F C 2.415 178.113 175.800 -0.169 0.000 1.105 117 F CA 1.246 59.132 58.000 -0.190 0.000 1.239 117 F CB -1.332 37.606 39.000 -0.103 0.000 0.991 117 F HN 0.104 nan 8.300 nan 0.000 0.474 118 I N -1.144 119.494 120.570 0.113 0.000 2.546 118 I HA -0.261 3.905 4.170 -0.006 0.000 0.255 118 I C 2.300 178.418 176.117 0.003 0.000 1.163 118 I CA 0.997 62.309 61.300 0.020 0.000 1.457 118 I CB -0.729 37.290 38.000 0.031 0.000 1.092 118 I HN 0.180 nan 8.210 nan 0.000 0.434 119 Y N 1.037 121.297 120.300 -0.067 0.000 2.145 119 Y HA -0.290 4.258 4.550 -0.005 0.000 0.286 119 Y C 2.463 178.315 175.900 -0.081 0.000 1.145 119 Y CA 2.053 60.121 58.100 -0.054 0.000 1.148 119 Y CB -0.420 38.002 38.460 -0.063 0.000 0.981 119 Y HN 0.263 nan 8.280 nan 0.000 0.507 120 Q N -0.804 118.864 119.800 -0.221 0.000 2.079 120 Q HA -0.152 4.184 4.340 -0.006 0.000 0.200 120 Q C 2.163 178.018 176.000 -0.241 0.000 0.974 120 Q CA 2.147 57.786 55.803 -0.274 0.000 0.840 120 Q CB -0.197 28.390 28.738 -0.252 0.000 0.898 120 Q HN 0.445 nan 8.270 nan 0.000 0.430 121 T N 1.321 115.754 114.554 -0.201 0.000 2.652 121 T HA -0.151 4.196 4.350 -0.006 0.000 0.267 121 T C 1.830 176.395 174.700 -0.226 0.000 1.039 121 T CA 1.066 63.045 62.100 -0.202 0.000 1.153 121 T CB -0.294 68.464 68.868 -0.184 0.000 0.863 121 T HN 0.173 nan 8.240 nan 0.000 0.428 122 L N 0.438 121.525 121.223 -0.227 0.000 2.042 122 L HA -0.105 4.231 4.340 -0.006 0.000 0.210 122 L C 2.828 179.540 176.870 -0.263 0.000 1.076 122 L CA 1.389 56.094 54.840 -0.225 0.000 0.749 122 L CB -0.464 41.494 42.059 -0.169 0.000 0.893 122 L HN 0.168 nan 8.230 nan 0.000 0.432 123 R N 0.180 120.476 120.500 -0.340 0.000 2.081 123 R HA -0.187 4.149 4.340 -0.006 0.000 0.235 123 R C 2.322 178.530 176.300 -0.153 0.000 1.131 123 R CA 1.445 57.395 56.100 -0.250 0.000 0.960 123 R CB -0.238 29.858 30.300 -0.340 0.000 0.856 123 R HN 0.349 nan 8.270 nan 0.000 0.436 124 A N 0.102 122.807 122.820 -0.191 0.000 1.902 124 A HA -0.092 4.224 4.320 -0.006 0.000 0.217 124 A C 2.225 179.576 177.584 -0.389 0.000 1.181 124 A CA 1.552 53.389 52.037 -0.333 0.000 0.623 124 A CB -0.476 18.392 19.000 -0.220 0.000 0.818 124 A HN 0.233 nan 8.150 nan 0.000 0.443 125 V N 0.223 119.935 119.914 -0.336 0.000 2.515 125 V HA -0.238 3.879 4.120 -0.006 0.000 0.250 125 V C 2.492 178.292 176.094 -0.490 0.000 1.058 125 V CA 2.298 64.333 62.300 -0.441 0.000 1.064 125 V CB -0.642 30.908 31.823 -0.454 0.000 0.675 125 V HN 0.729 nan 8.190 nan 0.000 0.461 126 K N 0.057 120.271 120.400 -0.310 0.000 2.026 126 K HA -0.152 4.164 4.320 -0.006 0.000 0.208 126 K C 2.148 178.674 176.600 -0.124 0.000 1.048 126 K CA 1.659 57.842 56.287 -0.174 0.000 0.929 126 K CB -0.354 32.098 32.500 -0.079 0.000 0.713 126 K HN 0.245 nan 8.250 nan 0.000 0.439 127 V N 1.304 121.100 119.914 -0.197 0.000 2.490 127 V HA -0.186 3.931 4.120 -0.006 0.000 0.250 127 V C 2.005 178.015 176.094 -0.140 0.000 1.061 127 V CA 1.474 63.681 62.300 -0.156 0.000 1.064 127 V CB -0.194 31.416 31.823 -0.355 0.000 0.670 127 V HN 0.347 nan 8.190 nan 0.000 0.461 128 L N -0.946 120.114 121.223 -0.271 0.000 2.044 128 L HA -0.159 4.177 4.340 -0.006 0.000 0.205 128 L C 2.445 179.376 176.870 0.101 0.000 1.075 128 L CA 2.090 56.846 54.840 -0.140 0.000 0.747 128 L CB -0.848 41.125 42.059 -0.144 0.000 0.903 128 L HN 0.423 nan 8.230 nan 0.000 0.435 129 H N -0.877 118.171 119.070 -0.037 0.000 2.421 129 H HA -0.111 4.441 4.556 -0.006 0.000 0.298 129 H C 2.213 177.541 175.328 0.001 0.000 1.087 129 H CA 0.544 56.587 56.048 -0.008 0.000 1.330 129 H CB -0.041 29.720 29.762 -0.003 0.000 1.388 129 H HN 0.417 nan 8.280 nan 0.000 0.526 130 G N -0.318 108.559 108.800 0.128 0.000 2.471 130 G HA2 -0.168 3.789 3.960 -0.006 0.000 0.219 130 G HA3 -0.168 3.789 3.960 -0.006 0.000 0.219 130 G C 1.358 176.295 174.900 0.063 0.000 1.125 130 G CA 0.678 45.829 45.100 0.085 0.000 0.775 130 G HN 0.260 nan 8.290 nan 0.000 0.548 131 S N 0.773 116.520 115.700 0.078 0.000 2.577 131 S HA 0.129 4.595 4.470 -0.006 0.000 0.219 131 S C 0.755 175.324 174.600 -0.052 0.000 0.962 131 S CA -0.228 57.980 58.200 0.013 0.000 0.921 131 S CB 0.126 63.381 63.200 0.091 0.000 0.789 131 S HN 0.425 nan 8.310 nan 0.000 0.497 132 N N 0.553 119.252 118.700 -0.002 0.000 2.818 132 N HA -0.117 4.619 4.740 -0.006 0.000 0.250 132 N C -0.899 174.593 175.510 -0.029 0.000 1.108 132 N CA 0.409 53.444 53.050 -0.026 0.000 0.745 132 N CB -1.751 36.699 38.487 -0.062 0.000 1.104 132 N HN 0.282 nan 8.380 nan 0.000 0.557 133 V N 1.509 121.440 119.914 0.028 0.000 2.513 133 V HA 0.639 4.756 4.120 -0.006 0.000 0.299 133 V C 0.764 176.943 176.094 0.142 0.000 1.035 133 V CA -0.934 61.397 62.300 0.051 0.000 0.889 133 V CB 1.968 33.837 31.823 0.077 0.000 0.988 133 V HN 0.229 nan 8.190 nan 0.000 0.440 134 I N 0.624 121.259 120.570 0.108 0.000 2.509 134 I HA 0.521 4.688 4.170 -0.006 0.000 0.293 134 I C 1.114 177.319 176.117 0.148 0.000 1.020 134 I CA -0.610 60.785 61.300 0.157 0.000 1.088 134 I CB 1.692 39.721 38.000 0.049 0.000 1.267 134 I HN 0.616 nan 8.210 nan 0.000 0.430 135 H N 6.078 125.212 119.070 0.106 0.000 2.326 135 H HA -0.013 4.539 4.556 -0.006 0.000 0.301 135 H C 0.935 176.252 175.328 -0.017 0.000 1.081 135 H CA 2.347 58.428 56.048 0.055 0.000 1.334 135 H CB 0.375 30.132 29.762 -0.008 0.000 1.385 135 H HN 0.833 nan 8.280 nan 0.000 0.504 136 R N -0.892 119.708 120.500 0.167 0.000 3.884 136 R HA -0.192 4.145 4.340 -0.006 0.000 0.464 136 R C -0.236 176.139 176.300 0.125 0.000 0.963 136 R CA 1.359 57.507 56.100 0.080 0.000 1.408 136 R CB -1.448 28.810 30.300 -0.070 0.000 2.054 136 R HN 0.326 nan 8.270 nan 0.000 0.522 137 D N 0.398 120.986 120.400 0.314 0.000 2.837 137 D HA 0.246 4.882 4.640 -0.006 0.000 0.340 137 D C -0.627 175.723 176.300 0.084 0.000 1.451 137 D CA -0.173 53.933 54.000 0.178 0.000 0.798 137 D CB 0.326 41.144 40.800 0.029 0.000 1.169 137 D HN 0.108 nan 8.370 nan 0.000 0.449 138 L N 1.818 122.986 121.223 -0.092 0.000 2.361 138 L HA 0.322 4.658 4.340 -0.006 0.000 0.278 138 L C 0.507 177.147 176.870 -0.384 0.000 1.113 138 L CA 0.278 54.873 54.840 -0.409 0.000 0.849 138 L CB 0.378 42.211 42.059 -0.377 0.000 1.155 138 L HN 0.050 nan 8.230 nan 0.000 0.452 139 K N 2.156 122.257 120.400 -0.498 0.000 2.579 139 K HA 0.450 4.766 4.320 -0.006 0.000 0.284 139 K C -2.734 173.575 176.600 -0.484 0.000 0.990 139 K CA -1.630 54.198 56.287 -0.765 0.000 0.880 139 K CB 1.192 33.114 32.500 -0.963 0.000 1.488 139 K HN -0.115 nan 8.250 nan 0.000 0.425 140 P HA -0.248 nan 4.420 nan 0.000 0.217 140 P C 1.212 178.414 177.300 -0.164 0.000 1.148 140 P CA 1.770 64.741 63.100 -0.215 0.000 0.828 140 P CB 0.090 31.746 31.700 -0.074 0.000 0.783 141 S N -2.005 113.603 115.700 -0.153 0.000 2.555 141 S HA -0.014 4.452 4.470 -0.006 0.000 0.230 141 S C 1.373 175.877 174.600 -0.160 0.000 0.978 141 S CA 0.575 58.702 58.200 -0.122 0.000 0.934 141 S CB -0.957 62.153 63.200 -0.150 0.000 0.766 141 S HN 0.031 nan 8.310 nan 0.000 0.533 142 N N 1.063 119.634 118.700 -0.215 0.000 2.214 142 N HA 0.351 5.088 4.740 -0.006 0.000 0.214 142 N C -0.901 174.458 175.510 -0.251 0.000 1.132 142 N CA 0.061 52.975 53.050 -0.227 0.000 0.856 142 N CB 0.503 38.840 38.487 -0.251 0.000 1.020 142 N HN 0.464 nan 8.380 nan 0.000 0.509 143 L N 1.481 122.562 121.223 -0.237 0.000 2.294 143 L HA 0.463 4.799 4.340 -0.006 0.000 0.283 143 L C -0.310 176.439 176.870 -0.202 0.000 1.015 143 L CA -0.522 54.175 54.840 -0.238 0.000 0.831 143 L CB 1.492 43.382 42.059 -0.282 0.000 1.217 143 L HN -0.218 nan 8.230 nan 0.000 0.420 144 L N 4.637 125.766 121.223 -0.157 0.000 2.326 144 L HA 0.521 4.857 4.340 -0.006 0.000 0.278 144 L C -0.224 176.574 176.870 -0.121 0.000 1.092 144 L CA -0.429 54.338 54.840 -0.121 0.000 0.810 144 L CB 1.255 43.266 42.059 -0.081 0.000 1.153 144 L HN 0.416 nan 8.230 nan 0.000 0.439 145 I N 2.031 122.536 120.570 -0.109 0.000 2.608 145 I HA 0.425 4.592 4.170 -0.006 0.000 0.295 145 I C -0.490 175.622 176.117 -0.009 0.000 1.049 145 I CA -0.631 60.624 61.300 -0.076 0.000 1.063 145 I CB 1.866 39.771 38.000 -0.160 0.000 1.248 145 I HN 0.551 nan 8.210 nan 0.000 0.424 146 N N 1.667 120.392 118.700 0.042 0.000 2.459 146 N HA 0.276 5.013 4.740 -0.006 0.000 0.288 146 N C 1.024 176.584 175.510 0.083 0.000 1.186 146 N CA -0.381 52.702 53.050 0.054 0.000 0.917 146 N CB 1.800 40.323 38.487 0.059 0.000 1.219 146 N HN 0.612 nan 8.380 nan 0.000 0.525 147 S N 0.026 115.767 115.700 0.069 0.000 2.469 147 S HA -0.175 4.291 4.470 -0.006 0.000 0.238 147 S C 0.987 175.644 174.600 0.095 0.000 0.998 147 S CA 0.970 59.214 58.200 0.074 0.000 0.957 147 S CB -0.444 62.788 63.200 0.054 0.000 0.764 147 S HN 0.702 nan 8.310 nan 0.000 0.514 148 N N 0.433 119.196 118.700 0.104 0.000 2.383 148 N HA 0.077 4.813 4.740 -0.006 0.000 0.192 148 N C 0.405 176.026 175.510 0.185 0.000 1.141 148 N CA 0.244 53.367 53.050 0.120 0.000 0.851 148 N CB -1.037 37.512 38.487 0.103 0.000 0.976 148 N HN 0.442 nan 8.380 nan 0.000 0.465 149 C N -0.621 118.802 119.300 0.205 0.000 4.552 149 C HA -0.150 4.306 4.460 -0.006 0.000 0.268 149 C C -0.434 174.710 174.990 0.257 0.000 1.288 149 C CA -0.173 59.025 59.018 0.300 0.000 1.776 149 C CB -2.563 25.352 27.740 0.293 0.000 1.415 149 C HN 0.478 nan 8.230 nan 0.000 0.729 150 D N 0.227 120.725 120.400 0.164 0.000 2.382 150 D HA 0.548 5.184 4.640 -0.006 0.000 0.245 150 D C -0.023 176.290 176.300 0.022 0.000 1.120 150 D CA 0.376 54.414 54.000 0.063 0.000 0.890 150 D CB 0.808 41.647 40.800 0.066 0.000 1.201 150 D HN 0.603 nan 8.370 nan 0.000 0.433 151 L N 1.462 122.653 121.223 -0.053 0.000 2.386 151 L HA 0.476 4.812 4.340 -0.006 0.000 0.271 151 L C -1.120 175.705 176.870 -0.075 0.000 0.993 151 L CA -0.626 54.166 54.840 -0.081 0.000 0.819 151 L CB 1.311 43.303 42.059 -0.112 0.000 1.294 151 L HN 0.181 nan 8.230 nan 0.000 0.414 152 K N 4.020 124.375 120.400 -0.076 0.000 2.482 152 K HA 0.509 4.825 4.320 -0.006 0.000 0.251 152 K C -1.287 175.272 176.600 -0.069 0.000 0.936 152 K CA -0.828 55.434 56.287 -0.040 0.000 0.791 152 K CB 2.693 35.190 32.500 -0.005 0.000 1.213 152 K HN 0.328 nan 8.250 nan 0.000 0.428 153 V N 2.297 122.183 119.914 -0.046 0.000 2.686 153 V HA 0.191 4.308 4.120 -0.006 0.000 0.295 153 V C 0.530 176.564 176.094 -0.100 0.000 1.055 153 V CA -0.460 61.764 62.300 -0.125 0.000 1.050 153 V CB 0.493 32.244 31.823 -0.120 0.000 0.984 153 V HN 1.048 nan 8.190 nan 0.000 0.482 154 C N 1.645 120.766 119.300 -0.298 0.000 3.259 154 C HA 0.822 5.278 4.460 -0.006 0.000 0.328 154 C C -0.308 174.357 174.990 -0.541 0.000 1.425 154 C CA -0.752 58.086 59.018 -0.299 0.000 1.465 154 C CB 1.462 29.129 27.740 -0.121 0.000 1.890 154 C HN 0.848 nan 8.230 nan 0.000 0.450 155 D N -0.323 119.861 120.400 -0.359 0.000 3.241 155 D HA -0.134 4.503 4.640 -0.006 0.000 0.248 155 D C -0.445 175.527 176.300 -0.548 0.000 1.093 155 D CA 0.525 54.342 54.000 -0.306 0.000 0.940 155 D CB -1.234 39.432 40.800 -0.223 0.000 0.980 155 D HN 0.607 nan 8.370 nan 0.000 0.421 156 F N -0.617 119.253 119.950 -0.134 0.000 2.693 156 F HA 0.320 4.843 4.527 -0.006 0.000 0.303 156 F C 2.356 178.031 175.800 -0.208 0.000 1.097 156 F CA 0.255 58.125 58.000 -0.217 0.000 1.330 156 F CB 0.449 39.428 39.000 -0.035 0.000 1.067 156 F HN 0.328 nan 8.300 nan 0.000 0.565 157 G N 0.216 108.937 108.800 -0.130 0.000 2.450 157 G HA2 -0.207 3.750 3.960 -0.006 0.000 0.220 157 G HA3 -0.207 3.750 3.960 -0.006 0.000 0.220 157 G C 1.408 176.148 174.900 -0.266 0.000 1.130 157 G CA 0.737 45.698 45.100 -0.230 0.000 0.760 157 G HN 0.204 nan 8.290 nan 0.000 0.557 158 L N 1.064 122.111 121.223 -0.294 0.000 2.611 158 L HA 0.473 4.810 4.340 -0.006 0.000 0.229 158 L C 1.804 178.562 176.870 -0.186 0.000 1.137 158 L CA -0.857 53.843 54.840 -0.235 0.000 0.901 158 L CB -0.701 41.222 42.059 -0.228 0.000 1.098 158 L HN 0.225 nan 8.230 nan 0.000 0.456 159 A N 0.238 122.986 122.820 -0.119 0.000 2.492 159 A HA 0.443 4.759 4.320 -0.006 0.000 0.236 159 A C 0.494 178.141 177.584 0.105 0.000 1.078 159 A CA 0.166 52.217 52.037 0.023 0.000 0.773 159 A CB 0.266 19.400 19.000 0.223 0.000 1.023 159 A HN 0.231 nan 8.150 nan 0.000 0.504 160 R N -0.175 120.372 120.500 0.078 0.000 2.739 160 R HA 0.520 4.857 4.340 -0.006 0.000 0.271 160 R C -1.377 174.984 176.300 0.102 0.000 1.010 160 R CA -0.598 55.563 56.100 0.103 0.000 0.897 160 R CB 1.374 31.454 30.300 -0.366 0.000 1.236 160 R HN 0.693 nan 8.270 nan 0.000 0.466 161 I N 2.527 123.171 120.570 0.124 0.000 2.392 161 I HA 0.366 4.532 4.170 -0.006 0.000 0.295 161 I C 0.696 176.871 176.117 0.098 0.000 0.985 161 I CA -0.754 60.549 61.300 0.005 0.000 1.221 161 I CB 1.276 39.201 38.000 -0.126 0.000 1.366 161 I HN 0.314 nan 8.210 nan 0.000 0.467 162 I N 4.816 125.418 120.570 0.054 0.000 2.588 162 I HA 0.084 4.250 4.170 -0.006 0.000 0.283 162 I C -0.307 175.841 176.117 0.052 0.000 1.119 162 I CA 0.737 62.081 61.300 0.074 0.000 1.419 162 I CB 0.522 38.534 38.000 0.020 0.000 1.394 162 I HN 0.600 nan 8.210 nan 0.000 0.562 163 D N 4.385 124.817 120.400 0.053 0.000 2.623 163 D HA 0.480 5.116 4.640 -0.006 0.000 0.241 163 D C -1.174 175.116 176.300 -0.017 0.000 1.241 163 D CA -0.361 53.647 54.000 0.014 0.000 0.788 163 D CB 1.789 42.602 40.800 0.023 0.000 1.413 163 D HN 0.355 nan 8.370 nan 0.000 0.429 181 E N 4.070 124.154 120.200 -0.194 0.000 2.409 181 E HA 0.601 4.947 4.350 -0.006 0.000 0.280 181 E C -1.904 174.522 176.600 -0.291 0.000 1.079 181 E CA -0.934 55.340 56.400 -0.209 0.000 0.840 181 E CB 1.639 31.300 29.700 -0.066 0.000 1.309 181 E HN 0.232 nan 8.360 nan 0.000 0.447 182 F N 0.814 120.661 119.950 -0.172 0.000 2.443 182 F HA 0.368 4.891 4.527 -0.006 0.000 0.353 182 F C 0.269 175.990 175.800 -0.132 0.000 1.101 182 F CA -0.202 57.681 58.000 -0.196 0.000 1.226 182 F CB 1.521 40.339 39.000 -0.303 0.000 1.140 182 F HN 0.197 nan 8.300 nan 0.000 0.557 183 V N 3.153 123.113 119.914 0.077 0.000 2.513 183 V HA 0.643 4.759 4.120 -0.006 0.000 0.299 183 V C -0.090 176.022 176.094 0.031 0.000 1.035 183 V CA -1.144 61.179 62.300 0.038 0.000 0.889 183 V CB 1.630 33.460 31.823 0.012 0.000 0.988 183 V HN 0.903 nan 8.190 nan 0.000 0.440 184 A N 3.451 126.290 122.820 0.033 0.000 2.450 184 A HA 0.439 4.756 4.320 -0.006 0.000 0.255 184 A C 0.671 178.287 177.584 0.054 0.000 1.096 184 A CA -0.010 52.048 52.037 0.036 0.000 0.778 184 A CB -0.154 18.884 19.000 0.063 0.000 1.031 184 A HN 0.859 nan 8.150 nan 0.000 0.494 185 T N 1.947 116.525 114.554 0.039 0.000 2.777 185 T HA -0.068 4.279 4.350 -0.006 0.000 0.273 185 T C 1.735 176.494 174.700 0.097 0.000 1.016 185 T CA 1.269 63.379 62.100 0.017 0.000 1.156 185 T CB 0.021 68.922 68.868 0.056 0.000 1.019 185 T HN 0.794 nan 8.240 nan 0.000 0.503 186 R N 2.388 122.907 120.500 0.031 0.000 2.237 186 R HA -0.060 4.276 4.340 -0.006 0.000 0.219 186 R C 1.229 177.675 176.300 0.244 0.000 1.080 186 R CA 1.054 57.234 56.100 0.132 0.000 0.995 186 R CB -0.089 30.295 30.300 0.140 0.000 0.875 186 R HN 0.585 nan 8.270 nan 0.000 0.462 187 W N 0.186 121.457 121.300 -0.048 0.000 2.611 187 W HA 0.006 4.662 4.660 -0.006 0.000 0.251 187 W C 0.459 176.719 176.519 -0.431 0.000 1.265 187 W CA 0.151 57.334 57.345 -0.271 0.000 1.295 187 W CB -0.445 28.715 29.460 -0.500 0.000 1.129 187 W HN 0.182 nan 8.180 nan 0.000 0.630 188 Y N -1.112 119.423 120.300 0.391 0.000 2.500 188 Y HA 0.300 4.846 4.550 -0.006 0.000 0.246 188 Y C 1.186 177.317 175.900 0.386 0.000 1.146 188 Y CA -0.866 57.450 58.100 0.358 0.000 1.230 188 Y CB -0.261 38.326 38.460 0.212 0.000 1.214 188 Y HN -0.389 nan 8.280 nan 0.000 0.526 189 R N 1.586 122.292 120.500 0.344 0.000 2.438 189 R HA 0.501 4.837 4.340 -0.006 0.000 0.287 189 R C 0.215 176.457 176.300 -0.095 0.000 1.077 189 R CA -0.216 55.986 56.100 0.170 0.000 1.034 189 R CB 0.680 31.033 30.300 0.089 0.000 0.993 189 R HN 0.203 nan 8.270 nan 0.000 0.459 190 A N 5.666 128.309 122.820 -0.295 0.000 2.462 190 A HA 0.177 4.493 4.320 -0.006 0.000 0.243 190 A C -1.357 175.807 177.584 -0.700 0.000 1.076 190 A CA -1.269 50.194 52.037 -0.957 0.000 0.773 190 A CB 0.164 18.872 19.000 -0.487 0.000 1.010 190 A HN 0.589 nan 8.150 nan 0.000 0.493 191 P HA -0.250 nan 4.420 nan 0.000 0.217 191 P C 0.982 178.142 177.300 -0.233 0.000 1.148 191 P CA 1.733 64.536 63.100 -0.496 0.000 0.828 191 P CB 0.109 31.529 31.700 -0.468 0.000 0.783 192 E N 0.188 120.207 120.200 -0.300 0.000 2.208 192 E HA -0.064 4.282 4.350 -0.006 0.000 0.193 192 E C 1.985 178.529 176.600 -0.093 0.000 0.988 192 E CA 0.858 57.148 56.400 -0.183 0.000 0.828 192 E CB -1.410 28.144 29.700 -0.243 0.000 0.763 192 E HN 0.116 nan 8.360 nan 0.000 0.478 193 V N 1.703 121.556 119.914 -0.103 0.000 2.307 193 V HA -0.219 3.898 4.120 -0.006 0.000 0.245 193 V C 2.672 178.775 176.094 0.015 0.000 1.045 193 V CA 2.025 64.309 62.300 -0.027 0.000 1.024 193 V CB -0.548 31.272 31.823 -0.006 0.000 0.651 193 V HN 0.183 nan 8.190 nan 0.000 0.449 194 M N -1.037 118.575 119.600 0.021 0.000 2.213 194 M HA -0.089 4.388 4.480 -0.006 0.000 0.263 194 M C 1.402 177.870 176.300 0.280 0.000 1.062 194 M CA 1.672 57.076 55.300 0.174 0.000 1.105 194 M CB -0.250 32.422 32.600 0.120 0.000 1.385 194 M HN 0.263 nan 8.290 nan 0.000 0.417 195 L N -1.139 120.176 121.223 0.154 0.000 2.583 195 L HA 0.317 4.654 4.340 -0.006 0.000 0.165 195 L C 1.470 178.387 176.870 0.079 0.000 1.560 195 L CA -0.223 54.715 54.840 0.164 0.000 3.120 195 L CB -1.250 40.913 42.059 0.174 0.000 2.974 195 L HN 0.176 nan 8.230 nan 0.000 0.955 196 T N -0.043 114.548 114.554 0.061 0.000 2.819 196 T HA 0.096 4.442 4.350 -0.006 0.000 0.320 196 T C 0.437 175.134 174.700 -0.005 0.000 1.044 196 T CA 0.506 62.620 62.100 0.023 0.000 1.135 196 T CB -0.591 68.284 68.868 0.012 0.000 1.089 196 T HN 0.619 nan 8.240 nan 0.000 0.502 197 S N 1.262 116.949 115.700 -0.021 0.000 2.503 197 S HA 0.564 5.030 4.470 -0.006 0.000 0.317 197 S C 0.771 175.335 174.600 -0.059 0.000 1.162 197 S CA 0.015 58.190 58.200 -0.042 0.000 1.124 197 S CB -0.716 62.455 63.200 -0.048 0.000 1.207 197 S HN 1.553 nan 8.310 nan 0.000 0.538 198 A N 2.863 125.650 122.820 -0.056 0.000 2.444 198 A HA 0.582 4.899 4.320 -0.006 0.000 0.273 198 A C 0.753 178.259 177.584 -0.131 0.000 1.136 198 A CA -0.012 51.987 52.037 -0.064 0.000 0.799 198 A CB -0.504 18.483 19.000 -0.021 0.000 1.081 198 A HN 1.182 nan 8.150 nan 0.000 0.509 199 K N 3.682 124.002 120.400 -0.134 0.000 2.284 199 K HA 0.487 4.803 4.320 -0.006 0.000 0.287 199 K C -0.363 176.184 176.600 -0.088 0.000 1.081 199 K CA -0.608 55.553 56.287 -0.210 0.000 0.910 199 K CB -0.345 32.073 32.500 -0.137 0.000 1.088 199 K HN 0.598 nan 8.250 nan 0.000 0.478 200 Y N 0.910 121.207 120.300 -0.006 0.000 3.121 200 Y HA -0.010 4.536 4.550 -0.006 0.000 0.357 200 Y C 1.345 177.229 175.900 -0.027 0.000 1.250 200 Y CA 1.072 59.169 58.100 -0.004 0.000 1.594 200 Y CB -0.438 38.034 38.460 0.019 0.000 1.145 200 Y HN 0.775 nan 8.280 nan 0.000 0.604 201 S N 2.501 118.277 115.700 0.126 0.000 2.618 201 S HA 0.582 5.048 4.470 -0.006 0.000 0.277 201 S C 0.536 175.100 174.600 -0.060 0.000 1.138 201 S CA -1.196 57.014 58.200 0.016 0.000 0.844 201 S CB 1.993 65.191 63.200 -0.004 0.000 1.127 201 S HN 0.628 nan 8.310 nan 0.000 0.474 202 R N 0.675 121.063 120.500 -0.187 0.000 2.120 202 R HA -0.048 4.289 4.340 -0.006 0.000 0.234 202 R C 2.403 178.648 176.300 -0.092 0.000 1.123 202 R CA 1.473 57.310 56.100 -0.439 0.000 0.975 202 R CB -0.854 29.130 30.300 -0.527 0.000 0.866 202 R HN 0.798 nan 8.270 nan 0.000 0.446 203 A N 2.009 124.824 122.820 -0.008 0.000 1.972 203 A HA -0.205 4.112 4.320 -0.006 0.000 0.219 203 A C 2.246 179.913 177.584 0.138 0.000 1.169 203 A CA 1.647 53.730 52.037 0.076 0.000 0.635 203 A CB -0.566 18.461 19.000 0.045 0.000 0.810 203 A HN 0.456 nan 8.150 nan 0.000 0.446 204 M N -1.319 118.345 119.600 0.106 0.000 2.159 204 M HA -0.136 4.340 4.480 -0.006 0.000 0.263 204 M C 1.139 177.578 176.300 0.233 0.000 1.063 204 M CA 2.355 57.747 55.300 0.153 0.000 1.110 204 M CB -0.717 31.945 32.600 0.103 0.000 1.374 204 M HN 0.085 nan 8.290 nan 0.000 0.411 205 D N 1.094 121.623 120.400 0.216 0.000 2.117 205 D HA -0.087 4.550 4.640 -0.006 0.000 0.197 205 D C 2.337 178.750 176.300 0.189 0.000 0.987 205 D CA 1.362 55.494 54.000 0.221 0.000 0.829 205 D CB -0.310 40.685 40.800 0.325 0.000 0.961 205 D HN 0.301 nan 8.370 nan 0.000 0.460 206 V N 0.957 121.003 119.914 0.219 0.000 2.407 206 V HA -0.193 3.923 4.120 -0.006 0.000 0.248 206 V C 2.153 178.339 176.094 0.154 0.000 1.055 206 V CA 1.187 63.578 62.300 0.151 0.000 1.049 206 V CB -0.471 31.448 31.823 0.160 0.000 0.662 206 V HN 0.419 nan 8.190 nan 0.000 0.455 207 W N 1.021 122.364 121.300 0.071 0.000 2.358 207 W HA -0.204 4.452 4.660 -0.005 0.000 0.303 207 W C 2.400 178.983 176.519 0.107 0.000 1.208 207 W CA 1.971 59.364 57.345 0.081 0.000 1.274 207 W CB -0.377 29.126 29.460 0.071 0.000 1.138 207 W HN 0.339 nan 8.180 nan 0.000 0.515 208 S N 0.472 116.340 115.700 0.280 0.000 2.368 208 S HA -0.209 4.258 4.470 -0.006 0.000 0.225 208 S C 1.900 176.518 174.600 0.029 0.000 1.030 208 S CA 1.695 60.020 58.200 0.210 0.000 0.999 208 S CB -0.976 62.340 63.200 0.193 0.000 0.844 208 S HN 0.326 nan 8.310 nan 0.000 0.459 209 C N 1.573 120.856 119.300 -0.028 0.000 2.413 209 C HA -0.040 4.417 4.460 -0.006 0.000 0.277 209 C C 2.938 177.848 174.990 -0.133 0.000 1.265 209 C CA 0.588 59.550 59.018 -0.093 0.000 1.752 209 C CB -1.793 25.895 27.740 -0.086 0.000 1.998 209 C HN 0.739 nan 8.230 nan 0.000 0.489 210 G N -0.779 107.918 108.800 -0.172 0.000 2.418 210 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.217 210 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.217 210 G C 1.554 176.274 174.900 -0.300 0.000 1.158 210 G CA 1.424 46.360 45.100 -0.274 0.000 0.771 210 G HN 0.584 nan 8.290 nan 0.000 0.545 211 C N 0.294 119.433 119.300 -0.268 0.000 2.435 211 C HA 0.123 4.580 4.460 -0.006 0.000 0.279 211 C C 2.820 177.804 174.990 -0.009 0.000 1.321 211 C CA 0.206 59.145 59.018 -0.131 0.000 1.752 211 C CB -0.920 26.876 27.740 0.093 0.000 1.959 211 C HN 0.464 nan 8.230 nan 0.000 0.500 212 I N 0.352 120.920 120.570 -0.003 0.000 2.202 212 I HA -0.180 3.987 4.170 -0.006 0.000 0.242 212 I C 2.504 178.523 176.117 -0.164 0.000 1.091 212 I CA 1.165 62.436 61.300 -0.048 0.000 1.368 212 I CB -0.505 37.422 38.000 -0.122 0.000 1.058 212 I HN 0.260 nan 8.210 nan 0.000 0.410 213 L N 1.393 122.467 121.223 -0.248 0.000 2.017 213 L HA -0.151 4.185 4.340 -0.006 0.000 0.208 213 L C 2.585 179.107 176.870 -0.580 0.000 1.073 213 L CA 2.148 56.718 54.840 -0.451 0.000 0.745 213 L CB -0.836 40.962 42.059 -0.435 0.000 0.894 213 L HN 0.186 nan 8.230 nan 0.000 0.432 214 A N -0.852 121.766 122.820 -0.336 0.000 1.908 214 A HA -0.298 4.018 4.320 -0.006 0.000 0.218 214 A C 2.340 179.885 177.584 -0.065 0.000 1.181 214 A CA 1.971 53.912 52.037 -0.159 0.000 0.627 214 A CB -0.793 18.117 19.000 -0.150 0.000 0.818 214 A HN 0.627 nan 8.150 nan 0.000 0.445 215 E N -0.379 119.765 120.200 -0.093 0.000 2.110 215 E HA -0.139 4.208 4.350 -0.006 0.000 0.193 215 E C 1.913 178.502 176.600 -0.019 0.000 0.988 215 E CA 0.890 57.277 56.400 -0.022 0.000 0.804 215 E CB -0.196 29.531 29.700 0.045 0.000 0.745 215 E HN 0.650 nan 8.360 nan 0.000 0.458 216 L N -0.085 121.068 121.223 -0.117 0.000 2.046 216 L HA -0.185 4.151 4.340 -0.006 0.000 0.208 216 L C 2.200 179.114 176.870 0.075 0.000 1.077 216 L CA 0.901 55.694 54.840 -0.079 0.000 0.747 216 L CB -0.347 41.600 42.059 -0.185 0.000 0.896 216 L HN 0.195 nan 8.230 nan 0.000 0.432 217 F N -0.958 119.010 119.950 0.031 0.000 2.206 217 F HA -0.142 4.382 4.527 -0.006 0.000 0.298 217 F C 2.116 177.996 175.800 0.134 0.000 1.090 217 F CA 0.779 58.814 58.000 0.059 0.000 1.323 217 F CB -0.706 38.261 39.000 -0.055 0.000 1.028 217 F HN -0.031 nan 8.300 nan 0.000 0.492 218 L N -0.065 121.353 121.223 0.324 0.000 2.446 218 L HA 0.176 4.513 4.340 -0.006 0.000 0.219 218 L C 2.071 178.993 176.870 0.088 0.000 1.116 218 L CA 1.332 56.279 54.840 0.179 0.000 0.844 218 L CB -1.093 41.028 42.059 0.102 0.000 0.970 218 L HN 0.253 nan 8.230 nan 0.000 0.457 219 R N 0.457 121.008 120.500 0.084 0.000 3.989 219 R HA -0.233 4.103 4.340 -0.006 0.000 0.377 219 R C 0.572 176.884 176.300 0.019 0.000 1.158 219 R CA 1.564 57.692 56.100 0.046 0.000 1.035 219 R CB -3.009 27.319 30.300 0.047 0.000 1.557 219 R HN 0.633 nan 8.270 nan 0.000 0.551 220 R N -2.561 117.945 120.500 0.011 0.000 2.716 220 R HA 0.711 5.048 4.340 -0.006 0.000 0.271 220 R C -3.262 173.012 176.300 -0.043 0.000 1.028 220 R CA -1.865 54.229 56.100 -0.010 0.000 0.883 220 R CB 1.232 31.506 30.300 -0.043 0.000 1.250 220 R HN 0.055 nan 8.270 nan 0.000 0.465 221 P HA 0.128 nan 4.420 nan 0.000 0.271 221 P C 0.208 177.315 177.300 -0.322 0.000 1.220 221 P CA -0.318 62.680 63.100 -0.171 0.000 0.768 221 P CB 0.666 32.196 31.700 -0.284 0.000 0.848 222 I N 2.030 122.372 120.570 -0.380 0.000 2.546 222 I HA -0.075 4.091 4.170 -0.006 0.000 0.255 222 I C -0.089 175.582 176.117 -0.744 0.000 1.163 222 I CA 1.199 62.139 61.300 -0.599 0.000 1.457 222 I CB 0.177 37.691 38.000 -0.811 0.000 1.092 222 I HN 0.155 nan 8.210 nan 0.000 0.434 223 F N 2.091 121.851 119.950 -0.317 0.000 2.523 223 F HA 0.374 4.898 4.527 -0.006 0.000 0.322 223 F C -2.087 173.352 175.800 -0.602 0.000 1.361 223 F CA -2.931 54.864 58.000 -0.343 0.000 1.151 223 F CB 0.081 38.978 39.000 -0.173 0.000 1.391 223 F HN -0.033 nan 8.300 nan 0.000 0.566 224 P HA 0.072 nan 4.420 nan 0.000 0.249 224 P C 0.772 177.781 177.300 -0.484 0.000 1.686 224 P CA 0.284 62.584 63.100 -1.333 0.000 0.873 224 P CB -0.057 31.012 31.700 -1.052 0.000 1.828 225 G N 1.673 110.370 108.800 -0.172 0.000 2.414 225 G HA2 -0.049 3.908 3.960 -0.006 0.000 0.236 225 G HA3 -0.049 3.908 3.960 -0.006 0.000 0.236 225 G C 1.198 176.398 174.900 0.501 0.000 1.293 225 G CA -0.534 44.664 45.100 0.164 0.000 0.869 225 G HN 0.379 nan 8.290 nan 0.000 0.556 226 R N 0.469 121.346 120.500 0.628 0.000 2.161 226 R HA 0.151 4.488 4.340 -0.006 0.000 0.213 226 R C 0.000 176.455 176.300 0.258 0.000 1.055 226 R CA 1.127 57.426 56.100 0.332 0.000 0.996 226 R CB -0.080 30.288 30.300 0.113 0.000 0.901 226 R HN 0.613 nan 8.270 nan 0.000 0.456 227 D N -2.830 117.738 120.400 0.279 0.000 2.825 227 D HA -0.020 4.617 4.640 -0.006 0.000 0.327 227 D C 0.163 176.602 176.300 0.232 0.000 1.277 227 D CA -0.878 53.256 54.000 0.223 0.000 0.950 227 D CB -0.026 40.883 40.800 0.182 0.000 1.438 227 D HN -0.142 nan 8.370 nan 0.000 0.526 228 Y N 0.770 121.116 120.300 0.077 0.000 2.053 228 Y HA -0.204 4.342 4.550 -0.006 0.000 0.277 228 Y C 2.242 178.175 175.900 0.054 0.000 1.159 228 Y CA 2.299 60.418 58.100 0.030 0.000 1.125 228 Y CB -0.127 38.318 38.460 -0.025 0.000 0.969 228 Y HN 0.327 nan 8.280 nan 0.000 0.492 229 R N -1.178 119.388 120.500 0.111 0.000 2.082 229 R HA -0.254 4.082 4.340 -0.006 0.000 0.234 229 R C 2.207 178.576 176.300 0.116 0.000 1.136 229 R CA 1.863 58.030 56.100 0.111 0.000 0.935 229 R CB -1.164 29.296 30.300 0.267 0.000 0.842 229 R HN 0.460 nan 8.270 nan 0.000 0.430 230 H N 0.953 120.058 119.070 0.059 0.000 2.352 230 H HA -0.161 4.392 4.556 -0.006 0.000 0.299 230 H C 2.221 177.547 175.328 -0.004 0.000 1.097 230 H CA 2.030 58.106 56.048 0.047 0.000 1.311 230 H CB -0.150 29.651 29.762 0.066 0.000 1.377 230 H HN 0.140 nan 8.280 nan 0.000 0.504 231 Q N 0.392 120.144 119.800 -0.080 0.000 2.077 231 Q HA -0.116 4.220 4.340 -0.006 0.000 0.206 231 Q C 2.394 178.205 176.000 -0.315 0.000 0.989 231 Q CA 2.157 57.849 55.803 -0.184 0.000 0.853 231 Q CB -0.481 28.212 28.738 -0.076 0.000 0.907 231 Q HN 0.629 nan 8.270 nan 0.000 0.418 232 L N -0.411 120.635 121.223 -0.295 0.000 2.093 232 L HA -0.139 4.197 4.340 -0.006 0.000 0.208 232 L C 2.270 179.056 176.870 -0.139 0.000 1.085 232 L CA 0.652 55.304 54.840 -0.314 0.000 0.755 232 L CB -0.614 41.377 42.059 -0.113 0.000 0.904 232 L HN 0.305 nan 8.230 nan 0.000 0.435 233 L N -0.123 121.088 121.223 -0.020 0.000 2.131 233 L HA -0.163 4.174 4.340 -0.006 0.000 0.210 233 L C 2.228 179.036 176.870 -0.103 0.000 1.092 233 L CA 1.604 56.489 54.840 0.074 0.000 0.759 233 L CB -0.298 41.836 42.059 0.125 0.000 0.903 233 L HN 0.122 nan 8.230 nan 0.000 0.435 234 L N -1.626 119.441 121.223 -0.261 0.000 2.068 234 L HA -0.134 4.202 4.340 -0.006 0.000 0.204 234 L C 2.412 179.081 176.870 -0.335 0.000 1.076 234 L CA 1.018 55.706 54.840 -0.253 0.000 0.753 234 L CB -0.327 41.587 42.059 -0.242 0.000 0.910 234 L HN 0.185 nan 8.230 nan 0.000 0.439 235 I N -0.663 119.458 120.570 -0.748 0.000 2.163 235 I HA -0.317 3.849 4.170 -0.006 0.000 0.243 235 I C 2.309 178.106 176.117 -0.534 0.000 1.085 235 I CA 1.568 62.172 61.300 -1.161 0.000 1.347 235 I CB -0.279 36.994 38.000 -1.211 0.000 1.044 235 I HN 0.086 nan 8.210 nan 0.000 0.408 236 F N 0.832 120.643 119.950 -0.232 0.000 2.293 236 F HA -0.039 4.484 4.527 -0.006 0.000 0.300 236 F C 2.511 178.172 175.800 -0.232 0.000 1.086 236 F CA 1.056 58.982 58.000 -0.123 0.000 1.375 236 F CB -1.484 37.500 39.000 -0.026 0.000 1.045 236 F HN 0.013 nan 8.300 nan 0.000 0.516 237 G N -0.071 108.496 108.800 -0.389 0.000 2.498 237 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.219 237 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.219 237 G C 1.617 176.332 174.900 -0.307 0.000 1.119 237 G CA 0.765 45.325 45.100 -0.899 0.000 0.766 237 G HN 0.213 nan 8.290 nan 0.000 0.552 238 I N 0.900 121.439 120.570 -0.050 0.000 2.681 238 I HA 0.134 4.301 4.170 -0.006 0.000 0.247 238 I C 2.618 178.816 176.117 0.135 0.000 1.091 238 I CA 0.480 61.839 61.300 0.098 0.000 1.442 238 I CB -0.868 37.329 38.000 0.327 0.000 1.219 238 I HN 0.289 nan 8.210 nan 0.000 0.451 239 I N -0.433 120.245 120.570 0.180 0.000 3.428 239 I HA 0.380 4.547 4.170 -0.006 0.000 0.286 239 I C 0.746 176.972 176.117 0.182 0.000 1.287 239 I CA 0.429 61.852 61.300 0.205 0.000 1.396 239 I CB -0.418 37.751 38.000 0.281 0.000 1.062 239 I HN 0.265 nan 8.210 nan 0.000 0.471 240 G N 1.371 110.279 108.800 0.180 0.000 2.712 240 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.686 240 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.686 240 G C -0.439 174.530 174.900 0.115 0.000 1.181 240 G CA -0.413 44.778 45.100 0.152 0.000 0.762 240 G HN 0.237 nan 8.290 nan 0.000 0.641 241 T N 4.574 119.133 114.554 0.008 0.000 2.794 241 T HA 0.549 4.895 4.350 -0.006 0.000 0.296 241 T C -1.661 172.738 174.700 -0.502 0.000 0.949 241 T CA -0.292 61.634 62.100 -0.290 0.000 1.101 241 T CB 1.476 70.218 68.868 -0.209 0.000 0.905 241 T HN 0.608 nan 8.240 nan 0.000 0.516 242 P HA 0.224 nan 4.420 nan 0.000 0.276 242 P C -0.376 176.635 177.300 -0.483 0.000 1.235 242 P CA -0.253 62.452 63.100 -0.660 0.000 0.772 242 P CB 0.891 32.108 31.700 -0.807 0.000 0.871 243 H N -0.211 118.764 119.070 -0.157 0.000 2.338 243 H HA 0.112 4.664 4.556 -0.006 0.000 0.291 243 H C 1.008 176.290 175.328 -0.076 0.000 0.989 243 H CA 0.074 56.050 56.048 -0.119 0.000 1.281 243 H CB -1.387 28.322 29.762 -0.088 0.000 1.484 243 H HN 0.403 nan 8.280 nan 0.000 0.576 244 S N 1.100 116.980 115.700 0.300 0.000 2.572 244 S HA -0.055 4.411 4.470 -0.006 0.000 0.267 244 S C 0.390 175.037 174.600 0.078 0.000 1.361 244 S CA 0.116 58.399 58.200 0.138 0.000 1.009 244 S CB 0.584 63.870 63.200 0.145 0.000 0.888 244 S HN 0.323 nan 8.310 nan 0.000 0.553 245 D N 1.016 121.450 120.400 0.056 0.000 2.277 245 D HA 0.075 4.711 4.640 -0.006 0.000 0.208 245 D C 2.311 178.649 176.300 0.063 0.000 0.962 245 D CA 1.376 55.406 54.000 0.050 0.000 0.865 245 D CB -0.921 39.899 40.800 0.034 0.000 0.939 245 D HN 0.764 nan 8.370 nan 0.000 0.510 246 N N 0.678 119.419 118.700 0.069 0.000 2.216 246 N HA -0.129 4.607 4.740 -0.006 0.000 0.183 246 N C 1.783 177.354 175.510 0.101 0.000 1.017 246 N CA 1.899 54.993 53.050 0.074 0.000 0.861 246 N CB -1.305 37.223 38.487 0.069 0.000 0.986 246 N HN 0.380 nan 8.380 nan 0.000 0.428 247 D N 0.110 120.578 120.400 0.114 0.000 2.144 247 D HA 0.164 4.800 4.640 -0.006 0.000 0.200 247 D C 1.676 178.101 176.300 0.208 0.000 0.978 247 D CA 0.929 55.019 54.000 0.149 0.000 0.833 247 D CB -0.311 40.537 40.800 0.080 0.000 0.961 247 D HN 0.490 nan 8.370 nan 0.000 0.470 248 L N -0.144 121.158 121.223 0.132 0.000 2.645 248 L HA 0.232 4.568 4.340 -0.006 0.000 0.234 248 L C 3.187 180.144 176.870 0.145 0.000 1.165 248 L CA 0.345 55.276 54.840 0.151 0.000 0.944 248 L CB -0.295 41.801 42.059 0.061 0.000 1.149 248 L HN 0.457 nan 8.230 nan 0.000 0.446 249 R N 0.439 121.018 120.500 0.132 0.000 2.070 249 R HA -0.215 4.121 4.340 -0.006 0.000 0.227 249 R C 2.340 178.681 176.300 0.069 0.000 1.147 249 R CA 1.772 57.922 56.100 0.083 0.000 0.924 249 R CB -1.977 28.363 30.300 0.066 0.000 0.827 249 R HN 0.683 nan 8.270 nan 0.000 0.431 250 C N 0.556 119.887 119.300 0.051 0.000 2.400 250 C HA -0.052 4.404 4.460 -0.006 0.000 0.278 250 C C 1.136 176.128 174.990 0.003 0.000 1.183 250 C CA -0.762 58.248 59.018 -0.013 0.000 1.837 250 C CB -1.428 26.239 27.740 -0.122 0.000 2.129 250 C HN 0.568 nan 8.230 nan 0.000 0.485 251 I N 1.947 122.559 120.570 0.071 0.000 2.342 251 I HA 0.457 4.623 4.170 -0.006 0.000 0.291 251 I C 1.152 177.306 176.117 0.061 0.000 1.010 251 I CA 0.513 61.863 61.300 0.083 0.000 1.308 251 I CB 0.088 38.188 38.000 0.167 0.000 1.400 251 I HN 0.540 nan 8.210 nan 0.000 0.488 252 E N 3.418 123.641 120.200 0.039 0.000 2.465 252 E HA 0.039 4.385 4.350 -0.006 0.000 0.209 252 E C 1.019 177.636 176.600 0.028 0.000 0.951 252 E CA 0.115 56.533 56.400 0.028 0.000 0.997 252 E CB 0.334 30.041 29.700 0.012 0.000 1.025 252 E HN 0.500 nan 8.360 nan 0.000 0.500 253 S N 1.371 117.091 115.700 0.032 0.000 2.465 253 S HA 0.252 4.718 4.470 -0.006 0.000 0.280 253 S C -1.704 172.922 174.600 0.043 0.000 1.232 253 S CA -1.156 57.062 58.200 0.030 0.000 1.066 253 S CB 1.111 64.327 63.200 0.026 0.000 0.929 253 S HN 0.063 nan 8.310 nan 0.000 0.494 254 P HA -0.185 nan 4.420 nan 0.000 0.216 254 P C 1.485 178.818 177.300 0.056 0.000 1.167 254 P CA 1.457 64.580 63.100 0.039 0.000 0.914 254 P CB 0.090 31.806 31.700 0.027 0.000 0.793 255 R N -0.881 119.653 120.500 0.058 0.000 2.117 255 R HA -0.160 4.177 4.340 -0.006 0.000 0.243 255 R C 2.208 178.588 176.300 0.135 0.000 1.143 255 R CA 1.675 57.826 56.100 0.085 0.000 0.968 255 R CB -1.008 29.331 30.300 0.065 0.000 0.863 255 R HN 0.198 nan 8.270 nan 0.000 0.444 256 A N 1.082 123.973 122.820 0.118 0.000 1.897 256 A HA -0.122 4.194 4.320 -0.006 0.000 0.215 256 A C 2.033 179.710 177.584 0.155 0.000 1.181 256 A CA 0.874 53.007 52.037 0.160 0.000 0.620 256 A CB -0.210 18.869 19.000 0.132 0.000 0.821 256 A HN 0.114 nan 8.150 nan 0.000 0.443 257 R N 0.146 120.707 120.500 0.102 0.000 2.080 257 R HA -0.127 4.209 4.340 -0.006 0.000 0.236 257 R C 1.823 178.154 176.300 0.051 0.000 1.137 257 R CA 1.490 57.629 56.100 0.065 0.000 0.943 257 R CB -0.932 29.396 30.300 0.046 0.000 0.846 257 R HN 0.521 nan 8.270 nan 0.000 0.431 258 E N 0.134 120.373 120.200 0.066 0.000 2.085 258 E HA -0.197 4.149 4.350 -0.006 0.000 0.194 258 E C 1.907 178.536 176.600 0.049 0.000 0.994 258 E CA 1.062 57.491 56.400 0.048 0.000 0.801 258 E CB -0.500 29.237 29.700 0.061 0.000 0.743 258 E HN 0.412 nan 8.360 nan 0.000 0.453 259 Y N 0.903 121.213 120.300 0.017 0.000 2.242 259 Y HA -0.164 4.382 4.550 -0.006 0.000 0.291 259 Y C 2.165 178.050 175.900 -0.026 0.000 1.137 259 Y CA 1.099 59.215 58.100 0.026 0.000 1.181 259 Y CB -0.012 38.502 38.460 0.089 0.000 0.989 259 Y HN -0.037 nan 8.280 nan 0.000 0.527 260 I N 0.363 120.973 120.570 0.068 0.000 2.286 260 I HA -0.285 3.881 4.170 -0.006 0.000 0.248 260 I C 1.995 177.981 176.117 -0.219 0.000 1.115 260 I CA 1.607 62.833 61.300 -0.123 0.000 1.392 260 I CB -0.978 36.927 38.000 -0.159 0.000 1.065 260 I HN 0.264 nan 8.210 nan 0.000 0.418 261 K N 0.750 121.062 120.400 -0.147 0.000 2.283 261 K HA -0.080 4.236 4.320 -0.006 0.000 0.202 261 K C 1.898 178.400 176.600 -0.163 0.000 1.048 261 K CA 1.382 57.585 56.287 -0.140 0.000 0.948 261 K CB -0.066 32.384 32.500 -0.084 0.000 0.742 261 K HN 0.337 nan 8.250 nan 0.000 0.458 262 S N 0.238 115.812 115.700 -0.209 0.000 2.593 262 S HA 0.103 4.569 4.470 -0.006 0.000 0.217 262 S C 0.622 175.070 174.600 -0.254 0.000 0.966 262 S CA -0.307 57.758 58.200 -0.225 0.000 0.914 262 S CB -0.221 62.820 63.200 -0.264 0.000 0.776 262 S HN 0.049 nan 8.310 nan 0.000 0.523 263 L N 1.789 122.853 121.223 -0.266 0.000 2.418 263 L HA 0.450 4.786 4.340 -0.006 0.000 0.265 263 L C -2.180 174.552 176.870 -0.230 0.000 1.143 263 L CA -2.451 52.254 54.840 -0.226 0.000 0.809 263 L CB 0.118 42.047 42.059 -0.215 0.000 1.124 263 L HN 0.029 nan 8.230 nan 0.000 0.456 264 P HA 0.026 nan 4.420 nan 0.000 0.269 264 P C -0.609 176.415 177.300 -0.460 0.000 1.215 264 P CA -0.310 62.538 63.100 -0.420 0.000 0.780 264 P CB 0.422 31.704 31.700 -0.696 0.000 0.898 265 M N 3.401 122.789 119.600 -0.354 0.000 2.261 265 M HA 0.243 4.719 4.480 -0.006 0.000 0.349 265 M C -1.412 174.772 176.300 -0.194 0.000 1.305 265 M CA -0.237 54.936 55.300 -0.212 0.000 1.240 265 M CB -0.992 31.547 32.600 -0.102 0.000 1.394 265 M HN 0.156 nan 8.290 nan 0.000 0.438 266 Y N 6.139 126.424 120.300 -0.026 0.000 2.299 266 Y HA 0.543 5.089 4.550 -0.006 0.000 0.326 266 Y C -2.005 173.906 175.900 0.019 0.000 1.164 266 Y CA -2.012 56.093 58.100 0.009 0.000 1.234 266 Y CB 0.318 38.799 38.460 0.036 0.000 1.219 266 Y HN 0.516 nan 8.280 nan 0.000 0.497 267 P HA 0.302 nan 4.420 nan 0.000 0.280 267 P C -1.149 176.235 177.300 0.141 0.000 1.272 267 P CA -0.649 62.540 63.100 0.148 0.000 0.819 267 P CB 1.087 32.858 31.700 0.118 0.000 1.122 268 A N 1.106 123.994 122.820 0.114 0.000 2.524 268 A HA 0.420 4.737 4.320 -0.006 0.000 0.250 268 A C 0.727 178.367 177.584 0.092 0.000 1.078 268 A CA -0.102 52.000 52.037 0.108 0.000 0.761 268 A CB -0.835 18.228 19.000 0.105 0.000 1.012 268 A HN 0.614 nan 8.150 nan 0.000 0.500 269 A N 5.098 127.966 122.820 0.081 0.000 2.440 269 A HA 0.548 4.865 4.320 -0.006 0.000 0.251 269 A C -1.962 175.656 177.584 0.056 0.000 1.089 269 A CA -1.363 50.706 52.037 0.053 0.000 0.779 269 A CB -0.249 18.764 19.000 0.022 0.000 1.022 269 A HN 0.695 nan 8.150 nan 0.000 0.492 270 P HA 0.058 nan 4.420 nan 0.000 0.267 270 P C 0.743 178.071 177.300 0.046 0.000 1.328 270 P CA 0.096 63.222 63.100 0.044 0.000 0.990 270 P CB 0.354 32.071 31.700 0.029 0.000 1.168 271 L N 2.814 124.095 121.223 0.096 0.000 2.046 271 L HA -0.190 4.147 4.340 -0.006 0.000 0.208 271 L C 2.658 179.660 176.870 0.219 0.000 1.077 271 L CA 1.655 56.612 54.840 0.195 0.000 0.747 271 L CB -0.771 41.461 42.059 0.289 0.000 0.896 271 L HN 0.359 nan 8.230 nan 0.000 0.432 272 E N 1.293 121.566 120.200 0.123 0.000 2.160 272 E HA -0.275 4.071 4.350 -0.006 0.000 0.195 272 E C 1.707 178.335 176.600 0.047 0.000 0.991 272 E CA 1.489 57.937 56.400 0.079 0.000 0.810 272 E CB -0.247 29.474 29.700 0.036 0.000 0.742 272 E HN 0.488 nan 8.360 nan 0.000 0.466 273 K N -0.488 119.924 120.400 0.020 0.000 2.305 273 K HA 0.101 4.417 4.320 -0.006 0.000 0.199 273 K C 2.318 178.876 176.600 -0.070 0.000 1.047 273 K CA 0.825 57.101 56.287 -0.017 0.000 0.976 273 K CB 0.042 32.533 32.500 -0.015 0.000 0.765 273 K HN 0.121 nan 8.250 nan 0.000 0.474 274 M N -0.015 119.513 119.600 -0.120 0.000 2.115 274 M HA -0.004 4.472 4.480 -0.006 0.000 0.261 274 M C 0.766 176.819 176.300 -0.411 0.000 1.079 274 M CA 1.514 56.607 55.300 -0.345 0.000 1.143 274 M CB -0.620 31.622 32.600 -0.596 0.000 1.332 274 M HN -0.046 nan 8.290 nan 0.000 0.421 275 F N 1.818 121.718 119.950 -0.083 0.000 2.640 275 F HA 0.242 4.765 4.527 -0.006 0.000 0.331 275 F C -1.242 174.487 175.800 -0.119 0.000 1.200 275 F CA -2.010 55.919 58.000 -0.117 0.000 1.278 275 F CB -0.875 38.011 39.000 -0.192 0.000 1.571 275 F HN 0.107 nan 8.300 nan 0.000 0.576 276 P HA -0.235 nan 4.420 nan 0.000 0.217 276 P C 1.021 178.318 177.300 -0.005 0.000 1.148 276 P CA 1.612 64.715 63.100 0.004 0.000 0.834 276 P CB 0.224 31.915 31.700 -0.014 0.000 0.783 277 R N -0.892 119.605 120.500 -0.005 0.000 2.393 277 R HA 0.231 4.567 4.340 -0.006 0.000 0.244 277 R C 0.267 176.525 176.300 -0.069 0.000 0.920 277 R CA -0.268 55.818 56.100 -0.024 0.000 1.076 277 R CB 0.381 30.677 30.300 -0.007 0.000 1.119 277 R HN 0.056 nan 8.270 nan 0.000 0.524 278 V N 2.097 121.937 119.914 -0.125 0.000 2.732 278 V HA 0.006 4.123 4.120 -0.006 0.000 0.297 278 V C 0.441 176.348 176.094 -0.312 0.000 1.060 278 V CA -0.937 61.153 62.300 -0.350 0.000 1.038 278 V CB 1.187 32.592 31.823 -0.696 0.000 1.003 278 V HN 0.255 nan 8.190 nan 0.000 0.481 279 N N 5.627 124.139 118.700 -0.314 0.000 2.411 279 N HA 0.022 4.759 4.740 -0.006 0.000 0.261 279 N C -1.689 173.679 175.510 -0.236 0.000 1.248 279 N CA -1.133 51.816 53.050 -0.169 0.000 0.885 279 N CB 1.347 39.833 38.487 -0.003 0.000 1.062 279 N HN 0.280 nan 8.380 nan 0.000 0.471 280 P HA -0.151 nan 4.420 nan 0.000 0.216 280 P C 0.732 177.977 177.300 -0.092 0.000 1.150 280 P CA 1.746 64.787 63.100 -0.098 0.000 0.843 280 P CB 0.258 31.938 31.700 -0.034 0.000 0.787 281 K N -1.090 119.288 120.400 -0.036 0.000 2.148 281 K HA -0.011 4.306 4.320 -0.006 0.000 0.204 281 K C 2.315 178.772 176.600 -0.239 0.000 1.050 281 K CA 1.379 57.703 56.287 0.061 0.000 0.942 281 K CB -0.865 31.789 32.500 0.257 0.000 0.724 281 K HN 0.175 nan 8.250 nan 0.000 0.446 282 G N 1.564 109.971 108.800 -0.655 0.000 2.408 282 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.217 282 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.217 282 G C 1.486 176.056 174.900 -0.549 0.000 1.150 282 G CA 0.427 44.804 45.100 -1.204 0.000 0.776 282 G HN 0.119 nan 8.290 nan 0.000 0.542 283 I N 0.794 121.083 120.570 -0.467 0.000 2.353 283 I HA -0.078 4.088 4.170 -0.006 0.000 0.248 283 I C 2.339 178.347 176.117 -0.181 0.000 1.119 283 I CA 1.353 62.444 61.300 -0.348 0.000 1.417 283 I CB -0.316 37.512 38.000 -0.287 0.000 1.078 283 I HN 0.139 nan 8.210 nan 0.000 0.421 284 D N 1.650 121.979 120.400 -0.119 0.000 2.092 284 D HA -0.238 4.398 4.640 -0.006 0.000 0.193 284 D C 2.111 178.409 176.300 -0.004 0.000 0.994 284 D CA 1.312 55.325 54.000 0.021 0.000 0.828 284 D CB -0.029 40.874 40.800 0.172 0.000 0.963 284 D HN 0.147 nan 8.370 nan 0.000 0.450 285 L N 0.041 121.112 121.223 -0.253 0.000 2.079 285 L HA -0.087 4.249 4.340 -0.006 0.000 0.210 285 L C 2.105 178.864 176.870 -0.186 0.000 1.081 285 L CA 1.419 56.005 54.840 -0.422 0.000 0.752 285 L CB -0.922 40.704 42.059 -0.723 0.000 0.896 285 L HN 0.243 nan 8.230 nan 0.000 0.433 286 L N -0.215 120.895 121.223 -0.188 0.000 1.989 286 L HA -0.263 4.073 4.340 -0.006 0.000 0.211 286 L C 2.496 179.313 176.870 -0.088 0.000 1.071 286 L CA 1.964 56.712 54.840 -0.153 0.000 0.749 286 L CB -0.945 41.006 42.059 -0.180 0.000 0.890 286 L HN 0.473 nan 8.230 nan 0.000 0.431 287 Q N -0.985 118.790 119.800 -0.041 0.000 2.291 287 Q HA -0.173 4.163 4.340 -0.006 0.000 0.206 287 Q C 2.129 178.158 176.000 0.049 0.000 0.976 287 Q CA 1.145 56.961 55.803 0.022 0.000 0.875 287 Q CB -0.057 28.709 28.738 0.047 0.000 0.927 287 Q HN 0.517 nan 8.270 nan 0.000 0.450 288 R N -0.655 119.869 120.500 0.041 0.000 2.275 288 R HA 0.085 4.422 4.340 -0.006 0.000 0.199 288 R C 1.796 178.136 176.300 0.066 0.000 0.989 288 R CA 0.657 56.801 56.100 0.074 0.000 1.016 288 R CB 0.217 30.581 30.300 0.106 0.000 0.918 288 R HN 0.271 nan 8.270 nan 0.000 0.473 289 M N -0.314 119.296 119.600 0.017 0.000 2.556 289 M HA 0.080 4.556 4.480 -0.006 0.000 0.264 289 M C 0.541 176.845 176.300 0.007 0.000 1.163 289 M CA 0.739 56.042 55.300 0.005 0.000 1.186 289 M CB 0.419 32.973 32.600 -0.077 0.000 1.321 289 M HN -0.030 nan 8.290 nan 0.000 0.485 290 L N 2.289 123.467 121.223 -0.075 0.000 2.480 290 L HA 0.238 4.574 4.340 -0.006 0.000 0.243 290 L C -0.889 176.150 176.870 0.282 0.000 1.315 290 L CA -0.557 54.209 54.840 -0.124 0.000 1.231 290 L CB -0.624 41.256 42.059 -0.297 0.000 1.444 290 L HN -0.025 nan 8.230 nan 0.000 0.409 291 V N 0.051 120.203 119.914 0.397 0.000 2.581 291 V HA 0.178 4.294 4.120 -0.006 0.000 0.303 291 V C 0.742 177.089 176.094 0.421 0.000 1.041 291 V CA -0.610 61.909 62.300 0.366 0.000 0.907 291 V CB 2.120 34.085 31.823 0.237 0.000 0.994 291 V HN 0.346 nan 8.190 nan 0.000 0.442 292 F N 2.053 122.138 119.950 0.225 0.000 2.102 292 F HA -0.074 4.450 4.527 -0.006 0.000 0.298 292 F C 1.332 177.183 175.800 0.086 0.000 1.105 292 F CA 1.577 59.660 58.000 0.138 0.000 1.239 292 F CB 0.090 39.181 39.000 0.152 0.000 0.991 292 F HN 0.649 nan 8.300 nan 0.000 0.474 293 D N 2.080 122.494 120.400 0.023 0.000 2.344 293 D HA 0.077 4.713 4.640 -0.006 0.000 0.253 293 D C -1.585 174.667 176.300 -0.080 0.000 1.255 293 D CA -2.531 51.398 54.000 -0.119 0.000 0.894 293 D CB 0.835 41.673 40.800 0.063 0.000 1.067 293 D HN 0.082 nan 8.370 nan 0.000 0.492 294 P HA -0.218 nan 4.420 nan 0.000 0.218 294 P C 0.934 178.229 177.300 -0.007 0.000 1.146 294 P CA 1.029 64.092 63.100 -0.062 0.000 0.820 294 P CB 0.191 31.831 31.700 -0.101 0.000 0.778 295 A N 0.105 122.918 122.820 -0.012 0.000 2.066 295 A HA -0.093 4.223 4.320 -0.006 0.000 0.218 295 A C 2.090 179.697 177.584 0.037 0.000 1.157 295 A CA 1.177 53.221 52.037 0.013 0.000 0.670 295 A CB -0.724 18.282 19.000 0.010 0.000 0.804 295 A HN 0.208 nan 8.150 nan 0.000 0.453 296 K N -0.836 119.595 120.400 0.051 0.000 2.367 296 K HA 0.115 4.432 4.320 -0.006 0.000 0.194 296 K C 0.735 177.387 176.600 0.087 0.000 1.027 296 K CA -0.301 56.029 56.287 0.071 0.000 1.075 296 K CB 0.314 32.866 32.500 0.086 0.000 0.845 296 K HN 0.297 nan 8.250 nan 0.000 0.529 297 R N 1.984 122.538 120.500 0.091 0.000 2.537 297 R HA 0.138 4.474 4.340 -0.006 0.000 0.280 297 R C 0.011 176.369 176.300 0.097 0.000 1.058 297 R CA -0.097 56.072 56.100 0.114 0.000 1.057 297 R CB 0.380 30.763 30.300 0.137 0.000 0.973 297 R HN 0.099 nan 8.270 nan 0.000 0.438 298 I N 3.055 123.684 120.570 0.098 0.000 2.813 298 I HA -0.044 4.122 4.170 -0.006 0.000 0.287 298 I C 0.558 176.729 176.117 0.091 0.000 1.196 298 I CA 0.383 61.737 61.300 0.090 0.000 1.421 298 I CB 0.877 38.933 38.000 0.095 0.000 1.365 298 I HN 0.777 nan 8.210 nan 0.000 0.591 299 T N 3.652 118.257 114.554 0.086 0.000 2.881 299 T HA 0.477 4.823 4.350 -0.006 0.000 0.278 299 T C 1.028 175.778 174.700 0.083 0.000 0.982 299 T CA -0.171 61.988 62.100 0.098 0.000 0.989 299 T CB 1.613 70.536 68.868 0.091 0.000 1.058 299 T HN 0.718 nan 8.240 nan 0.000 0.529 300 A N 0.911 123.785 122.820 0.090 0.000 1.877 300 A HA -0.057 4.259 4.320 -0.006 0.000 0.216 300 A C 2.331 179.923 177.584 0.013 0.000 1.186 300 A CA 2.093 54.139 52.037 0.016 0.000 0.620 300 A CB -1.030 17.931 19.000 -0.066 0.000 0.822 300 A HN 1.014 nan 8.150 nan 0.000 0.443 301 K N -0.086 120.337 120.400 0.038 0.000 1.991 301 K HA -0.219 4.098 4.320 -0.006 0.000 0.212 301 K C 1.935 178.553 176.600 0.031 0.000 1.049 301 K CA 1.833 58.145 56.287 0.041 0.000 0.932 301 K CB -0.303 32.233 32.500 0.059 0.000 0.717 301 K HN 0.596 nan 8.250 nan 0.000 0.441 302 E N 0.005 120.231 120.200 0.043 0.000 2.086 302 E HA -0.269 4.078 4.350 -0.006 0.000 0.200 302 E C 2.027 178.658 176.600 0.051 0.000 1.012 302 E CA 1.397 57.823 56.400 0.043 0.000 0.812 302 E CB -0.285 29.451 29.700 0.061 0.000 0.743 302 E HN 0.515 nan 8.360 nan 0.000 0.453 303 A N 1.052 123.910 122.820 0.064 0.000 1.978 303 A HA -0.165 4.151 4.320 -0.006 0.000 0.220 303 A C 2.182 179.819 177.584 0.088 0.000 1.170 303 A CA 1.096 53.185 52.037 0.087 0.000 0.636 303 A CB -0.575 18.453 19.000 0.047 0.000 0.810 303 A HN 0.152 nan 8.150 nan 0.000 0.448 304 L N -0.987 120.254 121.223 0.031 0.000 2.201 304 L HA -0.147 4.190 4.340 -0.006 0.000 0.212 304 L C 2.267 179.004 176.870 -0.221 0.000 1.105 304 L CA 1.267 56.131 54.840 0.040 0.000 0.775 304 L CB -0.354 41.749 42.059 0.074 0.000 0.913 304 L HN 0.461 nan 8.230 nan 0.000 0.440 305 E N -1.809 118.226 120.200 -0.275 0.000 2.435 305 E HA -0.076 4.271 4.350 -0.006 0.000 0.195 305 E C 0.660 177.203 176.600 -0.096 0.000 1.029 305 E CA -0.188 55.975 56.400 -0.395 0.000 0.865 305 E CB 0.105 29.691 29.700 -0.189 0.000 0.833 305 E HN 0.324 nan 8.360 nan 0.000 0.510 306 H N 1.022 120.063 119.070 -0.048 0.000 2.948 306 H HA -0.018 4.534 4.556 -0.006 0.000 0.351 306 H C -1.759 173.611 175.328 0.070 0.000 1.079 306 H CA -1.220 54.850 56.048 0.037 0.000 1.407 306 H CB 1.163 30.977 29.762 0.087 0.000 1.373 306 H HN -0.161 nan 8.280 nan 0.000 0.605 307 P HA -0.196 nan 4.420 nan 0.000 0.216 307 P C 1.189 178.701 177.300 0.353 0.000 1.150 307 P CA 1.267 64.469 63.100 0.170 0.000 0.843 307 P CB -0.197 31.519 31.700 0.027 0.000 0.787 308 Y N 0.227 120.811 120.300 0.474 0.000 2.256 308 Y HA -0.132 4.414 4.550 -0.007 0.000 0.288 308 Y C 1.530 177.538 175.900 0.181 0.000 1.155 308 Y CA 1.364 59.596 58.100 0.221 0.000 1.203 308 Y CB -0.812 37.688 38.460 0.067 0.000 0.980 308 Y HN -0.118 nan 8.280 nan 0.000 0.530 309 L N 0.233 121.549 121.223 0.155 0.000 2.741 309 L HA 0.089 4.425 4.340 -0.006 0.000 0.237 309 L C 2.005 178.925 176.870 0.083 0.000 1.178 309 L CA 0.182 55.083 54.840 0.102 0.000 0.973 309 L CB -0.329 41.898 42.059 0.280 0.000 1.255 309 L HN 0.197 nan 8.230 nan 0.000 0.498 310 Q N 0.438 120.270 119.800 0.053 0.000 2.197 310 Q HA -0.206 4.131 4.340 -0.006 0.000 0.207 310 Q C 1.695 177.627 176.000 -0.114 0.000 0.984 310 Q CA 2.010 57.829 55.803 0.027 0.000 0.869 310 Q CB 0.114 28.866 28.738 0.024 0.000 0.906 310 Q HN 0.405 nan 8.270 nan 0.000 0.426 311 T N -0.490 113.895 114.554 -0.281 0.000 2.915 311 T HA -0.133 4.213 4.350 -0.006 0.000 0.269 311 T C 0.369 174.582 174.700 -0.813 0.000 1.071 311 T CA 1.300 63.044 62.100 -0.593 0.000 1.132 311 T CB -0.087 68.249 68.868 -0.886 0.000 0.878 311 T HN 0.452 nan 8.240 nan 0.000 0.479 312 Y N -1.385 118.729 120.300 -0.310 0.000 2.430 312 Y HA 0.341 4.889 4.550 -0.004 0.000 0.254 312 Y C 0.853 176.455 175.900 -0.497 0.000 1.088 312 Y CA -1.165 56.614 58.100 -0.537 0.000 1.267 312 Y CB -0.208 37.650 38.460 -1.004 0.000 1.204 312 Y HN 0.168 nan 8.280 nan 0.000 0.515 313 H N 1.906 120.864 119.070 -0.188 0.000 2.928 313 H HA 0.284 4.836 4.556 -0.007 0.000 0.338 313 H C -0.880 174.485 175.328 0.061 0.000 1.047 313 H CA 0.197 56.283 56.048 0.064 0.000 1.435 313 H CB 0.527 30.366 29.762 0.127 0.000 1.428 313 H HN 0.109 nan 8.280 nan 0.000 0.590 314 D N 6.154 126.299 120.400 -0.424 0.000 2.354 314 D HA 0.120 4.756 4.640 -0.006 0.000 0.230 314 D C -2.195 173.942 176.300 -0.271 0.000 1.361 314 D CA -1.669 52.088 54.000 -0.405 0.000 0.992 314 D CB 1.355 42.087 40.800 -0.113 0.000 1.409 314 D HN 0.374 nan 8.370 nan 0.000 0.573 315 P HA -0.132 nan 4.420 nan 0.000 0.222 315 P C 0.472 177.790 177.300 0.030 0.000 1.142 315 P CA 0.798 63.897 63.100 -0.002 0.000 0.788 315 P CB 0.487 32.206 31.700 0.031 0.000 0.767 316 N N -0.641 118.057 118.700 -0.004 0.000 2.254 316 N HA -0.021 4.715 4.740 -0.006 0.000 0.190 316 N C 0.337 175.866 175.510 0.033 0.000 1.107 316 N CA 0.400 53.462 53.050 0.019 0.000 0.869 316 N CB 0.152 38.642 38.487 0.004 0.000 0.983 316 N HN 0.128 nan 8.380 nan 0.000 0.487 317 D N 0.698 121.125 120.400 0.046 0.000 2.891 317 D HA 0.146 4.782 4.640 -0.006 0.000 0.312 317 D C -0.866 175.494 176.300 0.100 0.000 1.354 317 D CA -0.024 54.013 54.000 0.062 0.000 0.838 317 D CB -0.097 40.740 40.800 0.062 0.000 1.117 317 D HN -0.044 nan 8.370 nan 0.000 0.473 318 E N 0.970 121.234 120.200 0.107 0.000 3.132 318 E HA 0.250 4.596 4.350 -0.006 0.000 0.241 318 E C -2.453 174.221 176.600 0.124 0.000 1.196 318 E CA -1.819 54.659 56.400 0.130 0.000 0.869 318 E CB 1.290 31.093 29.700 0.171 0.000 1.387 318 E HN 0.134 nan 8.360 nan 0.000 0.393 319 P HA -0.109 nan 4.420 nan 0.000 0.261 319 P C 0.572 177.952 177.300 0.132 0.000 1.165 319 P CA 0.666 63.857 63.100 0.152 0.000 0.759 319 P CB 0.730 32.574 31.700 0.240 0.000 0.772 320 E N 2.444 122.707 120.200 0.105 0.000 2.400 320 E HA 0.306 4.653 4.350 -0.006 0.000 0.195 320 E C 1.085 177.740 176.600 0.091 0.000 1.012 320 E CA 0.584 57.035 56.400 0.085 0.000 0.875 320 E CB -0.606 29.137 29.700 0.072 0.000 0.859 320 E HN 0.868 nan 8.360 nan 0.000 0.498 321 G N -1.818 107.052 108.800 0.116 0.000 2.760 321 G HA2 0.390 4.347 3.960 -0.006 0.000 0.246 321 G HA3 0.390 4.347 3.960 -0.006 0.000 0.246 321 G C 0.036 174.984 174.900 0.081 0.000 1.359 321 G CA 0.419 45.601 45.100 0.138 0.000 0.861 321 G HN 1.456 nan 8.290 nan 0.000 0.541 322 E N -0.192 120.043 120.200 0.057 0.000 2.314 322 E HA 0.795 5.141 4.350 -0.006 0.000 0.272 322 E C -2.827 173.750 176.600 -0.038 0.000 0.884 322 E CA -1.134 55.272 56.400 0.011 0.000 0.753 322 E CB 1.844 31.547 29.700 0.006 0.000 1.213 322 E HN 0.752 nan 8.360 nan 0.000 0.432 323 P HA 0.102 nan 4.420 nan 0.000 0.264 323 P C -0.447 176.748 177.300 -0.176 0.000 1.183 323 P CA -0.127 62.917 63.100 -0.092 0.000 0.763 323 P CB 0.300 31.964 31.700 -0.059 0.000 0.807 324 I N 5.558 125.964 120.570 -0.273 0.000 2.359 324 I HA 0.327 4.494 4.170 -0.006 0.000 0.294 324 I C -1.823 174.127 176.117 -0.278 0.000 0.987 324 I CA -2.886 58.146 61.300 -0.446 0.000 1.225 324 I CB 1.091 38.604 38.000 -0.811 0.000 1.366 324 I HN 0.213 nan 8.210 nan 0.000 0.466 325 P HA 0.356 nan 4.420 nan 0.000 0.278 325 P C -2.408 174.845 177.300 -0.078 0.000 1.258 325 P CA -1.632 61.411 63.100 -0.095 0.000 0.811 325 P CB 0.575 32.253 31.700 -0.037 0.000 1.063 326 P HA -0.156 nan 4.420 nan 0.000 0.217 326 P C 1.573 178.898 177.300 0.041 0.000 1.148 326 P CA 1.801 64.922 63.100 0.035 0.000 0.828 326 P CB -0.323 31.433 31.700 0.094 0.000 0.783 327 S N -2.242 113.482 115.700 0.039 0.000 2.603 327 S HA -0.087 4.379 4.470 -0.006 0.000 0.229 327 S C 1.659 176.277 174.600 0.030 0.000 0.972 327 S CA 0.003 58.218 58.200 0.024 0.000 0.935 327 S CB -1.574 61.647 63.200 0.035 0.000 0.769 327 S HN 0.033 nan 8.310 nan 0.000 0.536 328 F N 1.832 121.685 119.950 -0.161 0.000 2.216 328 F HA 0.193 4.717 4.527 -0.006 0.000 0.300 328 F C 0.500 176.258 175.800 -0.070 0.000 1.085 328 F CA 0.699 58.603 58.000 -0.160 0.000 1.326 328 F CB -0.033 38.755 39.000 -0.354 0.000 1.027 328 F HN 0.217 nan 8.300 nan 0.000 0.497 329 F N 1.548 121.344 119.950 -0.256 0.000 2.942 329 F HA 0.234 4.757 4.527 -0.006 0.000 0.324 329 F C 1.475 176.616 175.800 -1.098 0.000 1.265 329 F CA -0.910 56.539 58.000 -0.917 0.000 1.255 329 F CB -0.960 37.700 39.000 -0.566 0.000 1.048 329 F HN 0.070 nan 8.300 nan 0.000 0.512 330 E N 0.323 120.228 120.200 -0.490 0.000 2.086 330 E HA -0.313 4.033 4.350 -0.006 0.000 0.200 330 E C 1.702 178.196 176.600 -0.177 0.000 1.012 330 E CA 2.235 58.486 56.400 -0.247 0.000 0.812 330 E CB -1.356 28.339 29.700 -0.009 0.000 0.743 330 E HN 0.422 nan 8.360 nan 0.000 0.453 331 F N 0.349 120.410 119.950 0.184 0.000 2.411 331 F HA -0.034 4.489 4.527 -0.006 0.000 0.299 331 F C 1.129 177.019 175.800 0.152 0.000 1.077 331 F CA 1.054 59.187 58.000 0.221 0.000 1.439 331 F CB -0.590 38.459 39.000 0.082 0.000 1.085 331 F HN -0.106 nan 8.300 nan 0.000 0.564 332 D N -1.063 119.264 120.400 -0.121 0.000 2.346 332 D HA -0.039 4.597 4.640 -0.006 0.000 0.206 332 D C 0.693 177.015 176.300 0.036 0.000 1.001 332 D CA 0.745 54.709 54.000 -0.059 0.000 0.871 332 D CB -0.237 40.389 40.800 -0.290 0.000 0.943 332 D HN 0.409 nan 8.370 nan 0.000 0.518 333 H N -0.267 118.877 119.070 0.123 0.000 2.474 333 H HA 0.203 4.755 4.556 -0.006 0.000 0.250 333 H C -0.664 174.674 175.328 0.017 0.000 1.307 333 H CA -0.418 55.663 56.048 0.055 0.000 1.058 333 H CB -0.929 28.819 29.762 -0.023 0.000 1.693 333 H HN 0.066 nan 8.280 nan 0.000 0.552 334 Y N 0.578 120.967 120.300 0.147 0.000 2.419 334 Y HA 0.313 4.860 4.550 -0.006 0.000 0.328 334 Y C 1.644 177.595 175.900 0.084 0.000 1.162 334 Y CA -0.125 58.039 58.100 0.106 0.000 1.174 334 Y CB 1.112 39.630 38.460 0.097 0.000 1.228 334 Y HN 0.290 nan 8.280 nan 0.000 0.473 335 K N 1.555 122.086 120.400 0.217 0.000 1.973 335 K HA 0.012 4.329 4.320 -0.006 0.000 0.212 335 K C 0.832 177.520 176.600 0.146 0.000 1.047 335 K CA 1.908 58.277 56.287 0.137 0.000 0.937 335 K CB -1.231 31.331 32.500 0.103 0.000 0.721 335 K HN 0.773 nan 8.250 nan 0.000 0.440 336 E N 0.042 120.341 120.200 0.165 0.000 2.277 336 E HA 0.641 4.988 4.350 -0.006 0.000 0.274 336 E C 0.206 176.876 176.600 0.115 0.000 1.022 336 E CA -0.314 56.152 56.400 0.110 0.000 0.853 336 E CB 0.867 30.614 29.700 0.079 0.000 1.086 336 E HN 1.071 nan 8.360 nan 0.000 0.397 337 A N 1.837 124.703 122.820 0.076 0.000 2.425 337 A HA 0.541 4.857 4.320 -0.006 0.000 0.242 337 A C 0.456 178.040 177.584 -0.000 0.000 1.077 337 A CA -0.378 51.697 52.037 0.063 0.000 0.781 337 A CB 0.026 19.058 19.000 0.053 0.000 1.020 337 A HN 0.741 nan 8.150 nan 0.000 0.494 338 L N 1.142 122.341 121.223 -0.039 0.000 2.464 338 L HA 0.273 4.610 4.340 -0.006 0.000 0.264 338 L C 1.444 178.293 176.870 -0.034 0.000 1.199 338 L CA -0.201 54.578 54.840 -0.102 0.000 0.818 338 L CB 0.626 42.609 42.059 -0.127 0.000 1.102 338 L HN 0.993 nan 8.230 nan 0.000 0.473 339 T N -2.751 111.781 114.554 -0.036 0.000 2.810 339 T HA 0.139 4.485 4.350 -0.006 0.000 0.277 339 T C 1.075 175.782 174.700 0.010 0.000 0.973 339 T CA -0.442 61.653 62.100 -0.009 0.000 0.949 339 T CB 1.204 70.062 68.868 -0.016 0.000 1.075 339 T HN 0.612 nan 8.240 nan 0.000 0.537 340 T N -0.054 114.513 114.554 0.022 0.000 2.821 340 T HA -0.043 4.303 4.350 -0.006 0.000 0.267 340 T C 1.867 176.566 174.700 -0.002 0.000 1.046 340 T CA 1.375 63.508 62.100 0.053 0.000 1.139 340 T CB -0.328 68.571 68.868 0.052 0.000 0.871 340 T HN 0.729 nan 8.240 nan 0.000 0.454 341 K N 0.977 121.363 120.400 -0.023 0.000 2.057 341 K HA -0.176 4.141 4.320 -0.006 0.000 0.207 341 K C 1.830 178.452 176.600 0.036 0.000 1.049 341 K CA 1.639 57.924 56.287 -0.004 0.000 0.931 341 K CB -0.123 32.382 32.500 0.009 0.000 0.714 341 K HN 0.155 nan 8.250 nan 0.000 0.440 342 D N 0.922 121.326 120.400 0.007 0.000 2.104 342 D HA -0.185 4.451 4.640 -0.006 0.000 0.194 342 D C 2.012 178.335 176.300 0.038 0.000 0.994 342 D CA 1.186 55.185 54.000 -0.002 0.000 0.830 342 D CB -0.172 40.592 40.800 -0.060 0.000 0.959 342 D HN 0.253 nan 8.370 nan 0.000 0.452 343 L N 0.540 121.790 121.223 0.046 0.000 2.083 343 L HA -0.159 4.178 4.340 -0.006 0.000 0.209 343 L C 2.507 179.498 176.870 0.201 0.000 1.083 343 L CA 1.002 55.889 54.840 0.079 0.000 0.752 343 L CB -0.273 41.843 42.059 0.095 0.000 0.899 343 L HN -0.013 nan 8.230 nan 0.000 0.433 344 K N 0.032 120.531 120.400 0.165 0.000 2.063 344 K HA -0.197 4.119 4.320 -0.006 0.000 0.208 344 K C 2.215 179.099 176.600 0.474 0.000 1.048 344 K CA 1.185 57.546 56.287 0.123 0.000 0.928 344 K CB 0.171 32.468 32.500 -0.340 0.000 0.713 344 K HN 0.095 nan 8.250 nan 0.000 0.442 345 K N 0.851 121.477 120.400 0.378 0.000 1.991 345 K HA -0.153 4.163 4.320 -0.006 0.000 0.212 345 K C 2.203 178.997 176.600 0.323 0.000 1.049 345 K CA 1.316 57.793 56.287 0.317 0.000 0.932 345 K CB -0.688 31.871 32.500 0.098 0.000 0.717 345 K HN 0.231 nan 8.250 nan 0.000 0.441 346 L N 0.773 122.122 121.223 0.210 0.000 2.043 346 L HA -0.217 4.120 4.340 -0.006 0.000 0.212 346 L C 2.545 179.535 176.870 0.199 0.000 1.075 346 L CA 1.246 56.181 54.840 0.158 0.000 0.752 346 L CB -0.486 41.594 42.059 0.035 0.000 0.891 346 L HN 0.143 nan 8.230 nan 0.000 0.432 347 I N -1.617 119.119 120.570 0.276 0.000 2.202 347 I HA -0.321 3.846 4.170 -0.006 0.000 0.242 347 I C 2.444 178.788 176.117 0.379 0.000 1.091 347 I CA 1.205 62.690 61.300 0.309 0.000 1.368 347 I CB -0.491 37.767 38.000 0.430 0.000 1.058 347 I HN 0.508 nan 8.210 nan 0.000 0.410 348 W N 2.736 124.241 121.300 0.342 0.000 2.318 348 W HA -0.280 4.377 4.660 -0.006 0.000 0.313 348 W C 2.252 178.937 176.519 0.276 0.000 1.221 348 W CA 1.890 59.404 57.345 0.282 0.000 1.266 348 W CB -0.603 29.082 29.460 0.375 0.000 1.150 348 W HN 0.229 nan 8.180 nan 0.000 0.496 349 N N 0.577 119.587 118.700 0.518 0.000 2.104 349 N HA -0.194 4.543 4.740 -0.006 0.000 0.190 349 N C 1.468 177.101 175.510 0.205 0.000 1.024 349 N CA 1.879 55.137 53.050 0.347 0.000 0.853 349 N CB -0.793 37.844 38.487 0.249 0.000 1.008 349 N HN 0.212 nan 8.380 nan 0.000 0.424 350 E N 0.379 120.669 120.200 0.150 0.000 2.208 350 E HA 0.037 4.383 4.350 -0.006 0.000 0.193 350 E C 2.119 178.716 176.600 -0.005 0.000 0.988 350 E CA 0.208 56.651 56.400 0.072 0.000 0.828 350 E CB -0.026 29.708 29.700 0.057 0.000 0.763 350 E HN 0.457 nan 8.360 nan 0.000 0.478 351 I N -0.430 120.093 120.570 -0.078 0.000 2.353 351 I HA -0.174 3.992 4.170 -0.006 0.000 0.248 351 I C 1.236 177.074 176.117 -0.465 0.000 1.119 351 I CA 0.804 61.909 61.300 -0.326 0.000 1.417 351 I CB -0.065 37.596 38.000 -0.565 0.000 1.078 351 I HN -0.050 nan 8.210 nan 0.000 0.421 352 F N 0.759 120.579 119.950 -0.216 0.000 2.660 352 F HA 0.123 4.646 4.527 -0.006 0.000 0.302 352 F C 1.448 177.223 175.800 -0.042 0.000 1.103 352 F CA -0.380 57.524 58.000 -0.159 0.000 1.340 352 F CB -0.167 38.715 39.000 -0.196 0.000 1.048 352 F HN -0.023 nan 8.300 nan 0.000 0.551 353 S N 0.000 115.757 115.700 0.095 0.000 2.498 353 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 353 S CA 0.000 58.254 58.200 0.089 0.000 1.107 353 S CB 0.000 63.255 63.200 0.092 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517