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 3fux_1_A DATA FIRST_RESID 5 DATA SEQUENCE ASPQSVRALL ERHGLFADKR FGQNFLVSEA HLRRIVEAAR PFTGPVFEVG DATA SEQUENCE PGLGALTRAL LEAGAEVTAI EKDLRLRPVL EETLSGLPVR LVFQDALLYP DATA SEQUENCE WEEVPQGSLL VANLPYHIAT PLVTRLLKTG RFARLVFLVQ KEVAERMTAR DATA SEQUENCE PKTPAYGVLT LRVAHHAVAE RLFDLPPGAF FPPPKVWSSL VRLTPTGALD DATA SEQUENCE DPGLFRLVEA AFGKRRKTLL NALAAAGYPK ARVEEALRAL GLPPRVRAEE DATA SEQUENCE LDLEAFRRLR EGLE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.584 177.584 -0.001 0.000 1.274 5 A CA 0.000 52.038 52.037 0.002 0.000 0.836 5 A CB 0.000 19.010 19.000 0.017 0.000 0.831 6 S N 1.467 117.163 115.700 -0.008 0.000 2.565 6 S HA 0.794 5.271 4.470 0.012 0.000 0.269 6 S C -2.724 171.861 174.600 -0.025 0.000 1.153 6 S CA -1.125 57.068 58.200 -0.012 0.000 0.835 6 S CB 1.674 64.862 63.200 -0.020 0.000 1.122 6 S HN 0.223 nan 8.310 nan 0.000 0.462 7 P HA -0.153 nan 4.420 nan 0.000 0.217 7 P C 1.495 178.702 177.300 -0.155 0.000 1.151 7 P CA 1.260 64.330 63.100 -0.050 0.000 0.849 7 P CB 0.138 31.838 31.700 0.000 0.000 0.787 8 Q N -0.388 119.348 119.800 -0.106 0.000 2.049 8 Q HA -0.099 4.248 4.340 0.012 0.000 0.198 8 Q C 2.325 178.249 176.000 -0.127 0.000 0.971 8 Q CA 2.071 57.801 55.803 -0.122 0.000 0.833 8 Q CB -0.898 27.796 28.738 -0.074 0.000 0.896 8 Q HN 0.287 nan 8.270 nan 0.000 0.434 9 S N -0.640 115.006 115.700 -0.089 0.000 2.368 9 S HA -0.106 4.371 4.470 0.012 0.000 0.225 9 S C 2.092 176.637 174.600 -0.092 0.000 1.030 9 S CA 1.559 59.713 58.200 -0.075 0.000 0.999 9 S CB -0.648 62.523 63.200 -0.047 0.000 0.844 9 S HN 0.136 nan 8.310 nan 0.000 0.459 10 V N 2.429 122.281 119.914 -0.103 0.000 2.307 10 V HA -0.106 4.021 4.120 0.012 0.000 0.245 10 V C 2.949 178.933 176.094 -0.184 0.000 1.045 10 V CA 2.126 64.370 62.300 -0.093 0.000 1.024 10 V CB -0.922 30.906 31.823 0.009 0.000 0.651 10 V HN 0.547 nan 8.190 nan 0.000 0.449 11 R N 0.327 120.594 120.500 -0.389 0.000 2.091 11 R HA -0.198 4.149 4.340 0.012 0.000 0.238 11 R C 2.278 178.451 176.300 -0.212 0.000 1.136 11 R CA 1.834 57.655 56.100 -0.464 0.000 0.959 11 R CB -0.474 29.464 30.300 -0.602 0.000 0.856 11 R HN 0.484 nan 8.270 nan 0.000 0.437 12 A N 0.997 123.718 122.820 -0.166 0.000 1.933 12 A HA -0.164 4.163 4.320 0.012 0.000 0.218 12 A C 2.026 179.553 177.584 -0.094 0.000 1.175 12 A CA 1.210 53.179 52.037 -0.113 0.000 0.628 12 A CB -0.536 18.408 19.000 -0.094 0.000 0.814 12 A HN 0.389 nan 8.150 nan 0.000 0.444 13 L N -0.296 120.882 121.223 -0.076 0.000 2.056 13 L HA -0.057 4.290 4.340 0.012 0.000 0.207 13 L C 2.302 179.178 176.870 0.011 0.000 1.078 13 L CA 1.562 56.392 54.840 -0.017 0.000 0.749 13 L CB -0.552 41.495 42.059 -0.020 0.000 0.901 13 L HN 0.402 nan 8.230 nan 0.000 0.433 14 L N -0.648 120.546 121.223 -0.048 0.000 1.989 14 L HA -0.254 4.093 4.340 0.012 0.000 0.211 14 L C 2.568 179.368 176.870 -0.117 0.000 1.071 14 L CA 1.812 56.618 54.840 -0.057 0.000 0.749 14 L CB -0.611 41.448 42.059 0.001 0.000 0.890 14 L HN 0.339 nan 8.230 nan 0.000 0.431 15 E N 0.083 120.203 120.200 -0.134 0.000 2.058 15 E HA -0.278 4.079 4.350 0.012 0.000 0.194 15 E C 2.332 178.839 176.600 -0.155 0.000 0.997 15 E CA 1.237 57.539 56.400 -0.163 0.000 0.801 15 E CB 0.005 29.637 29.700 -0.113 0.000 0.746 15 E HN 0.200 nan 8.360 nan 0.000 0.450 16 R N -0.602 119.804 120.500 -0.157 0.000 2.120 16 R HA -0.141 4.206 4.340 0.012 0.000 0.234 16 R C 1.581 177.680 176.300 -0.334 0.000 1.123 16 R CA 1.474 57.431 56.100 -0.239 0.000 0.975 16 R CB -0.055 30.075 30.300 -0.285 0.000 0.866 16 R HN 0.328 nan 8.270 nan 0.000 0.446 17 H N -1.251 117.751 119.070 -0.113 0.000 2.539 17 H HA 0.156 4.719 4.556 0.012 0.000 0.269 17 H C 0.775 176.032 175.328 -0.118 0.000 0.980 17 H CA 0.781 56.766 56.048 -0.105 0.000 1.152 17 H CB 0.819 30.517 29.762 -0.106 0.000 1.407 17 H HN 0.526 nan 8.280 nan 0.000 0.564 18 G N 1.439 110.180 108.800 -0.098 0.000 2.221 18 G HA2 -0.272 3.694 3.960 0.012 0.000 0.265 18 G HA3 -0.272 3.694 3.960 0.012 0.000 0.265 18 G C 0.077 174.829 174.900 -0.247 0.000 1.041 18 G CA 0.208 45.212 45.100 -0.159 0.000 0.807 18 G HN 0.270 nan 8.290 nan 0.000 0.502 19 L N -1.117 119.929 121.223 -0.295 0.000 2.360 19 L HA 0.841 5.188 4.340 0.012 0.000 0.271 19 L C 0.006 176.606 176.870 -0.450 0.000 1.057 19 L CA -1.069 53.644 54.840 -0.212 0.000 0.803 19 L CB 1.232 43.254 42.059 -0.061 0.000 1.207 19 L HN 0.030 nan 8.230 nan 0.000 0.445 20 F N 0.527 120.559 119.950 0.137 0.000 2.557 20 F HA 0.503 5.037 4.527 0.011 0.000 0.316 20 F C 0.366 176.279 175.800 0.189 0.000 1.141 20 F CA -0.846 57.251 58.000 0.161 0.000 0.922 20 F CB 1.661 40.730 39.000 0.114 0.000 1.194 20 F HN 0.437 nan 8.300 nan 0.000 0.443 21 A N 2.210 125.263 122.820 0.387 0.000 2.537 21 A HA 0.151 4.478 4.320 0.012 0.000 0.260 21 A C -0.219 177.480 177.584 0.191 0.000 1.082 21 A CA 0.145 52.351 52.037 0.281 0.000 0.765 21 A CB -0.248 18.833 19.000 0.135 0.000 1.019 21 A HN 0.636 nan 8.150 nan 0.000 0.507 22 D N 2.446 122.965 120.400 0.198 0.000 2.274 22 D HA 0.222 4.869 4.640 0.012 0.000 0.239 22 D C 0.909 177.314 176.300 0.174 0.000 1.104 22 D CA -0.274 53.855 54.000 0.214 0.000 0.840 22 D CB 0.985 41.987 40.800 0.336 0.000 1.100 22 D HN 0.532 nan 8.370 nan 0.000 0.477 23 K N 2.420 122.875 120.400 0.092 0.000 2.283 23 K HA -0.032 4.295 4.320 0.012 0.000 0.202 23 K C 1.730 178.336 176.600 0.009 0.000 1.048 23 K CA 0.494 56.808 56.287 0.046 0.000 0.948 23 K CB 0.384 32.887 32.500 0.004 0.000 0.742 23 K HN 0.298 nan 8.250 nan 0.000 0.458 24 R N -0.329 120.169 120.500 -0.004 0.000 2.237 24 R HA -0.062 4.285 4.340 0.012 0.000 0.219 24 R C 0.890 176.931 176.300 -0.431 0.000 1.080 24 R CA 0.989 56.961 56.100 -0.213 0.000 0.995 24 R CB 0.063 30.236 30.300 -0.213 0.000 0.875 24 R HN 0.169 nan 8.270 nan 0.000 0.462 25 F N -0.840 119.072 119.950 -0.063 0.000 2.653 25 F HA 0.269 4.805 4.527 0.014 0.000 0.304 25 F C 1.277 177.123 175.800 0.077 0.000 1.092 25 F CA 0.125 58.137 58.000 0.019 0.000 1.279 25 F CB 0.937 39.990 39.000 0.089 0.000 1.044 25 F HN 0.042 nan 8.300 nan 0.000 0.564 26 G N 1.467 110.360 108.800 0.154 0.000 2.341 26 G HA2 -0.332 3.635 3.960 0.012 0.000 0.292 26 G HA3 -0.332 3.635 3.960 0.012 0.000 0.292 26 G C 0.066 175.019 174.900 0.089 0.000 1.021 26 G CA -0.159 45.092 45.100 0.253 0.000 0.905 26 G HN 0.437 nan 8.290 nan 0.000 0.508 27 Q N -0.136 119.651 119.800 -0.023 0.000 2.307 27 Q HA 0.381 4.728 4.340 0.012 0.000 0.261 27 Q C -0.182 175.486 176.000 -0.552 0.000 1.051 27 Q CA 0.138 55.725 55.803 -0.359 0.000 0.911 27 Q CB 0.258 28.820 28.738 -0.293 0.000 1.227 27 Q HN 0.546 nan 8.270 nan 0.000 0.418 28 N N 2.799 121.140 118.700 -0.598 0.000 2.558 28 N HA 0.287 5.034 4.740 0.012 0.000 0.285 28 N C -1.588 173.820 175.510 -0.170 0.000 1.112 28 N CA -0.351 52.461 53.050 -0.396 0.000 0.857 28 N CB 0.929 39.211 38.487 -0.342 0.000 1.376 28 N HN 0.265 nan 8.380 nan 0.000 0.526 29 F N 1.198 121.318 119.950 0.283 0.000 2.394 29 F HA 0.406 4.941 4.527 0.013 0.000 0.340 29 F C 0.821 176.781 175.800 0.266 0.000 1.105 29 F CA -0.909 57.254 58.000 0.271 0.000 1.124 29 F CB 0.648 39.770 39.000 0.204 0.000 1.145 29 F HN 0.119 nan 8.300 nan 0.000 0.505 30 L N 2.694 124.123 121.223 0.344 0.000 2.490 30 L HA 0.070 4.417 4.340 0.012 0.000 0.274 30 L C 0.807 177.725 176.870 0.079 0.000 1.201 30 L CA 0.079 54.951 54.840 0.053 0.000 0.869 30 L CB 0.605 42.679 42.059 0.026 0.000 1.123 30 L HN 0.598 nan 8.230 nan 0.000 0.484 31 V N 1.623 121.529 119.914 -0.014 0.000 3.398 31 V HA 0.104 4.231 4.120 0.012 0.000 0.298 31 V C 0.279 176.375 176.094 0.003 0.000 1.496 31 V CA 0.300 62.619 62.300 0.031 0.000 1.044 31 V CB 1.167 33.038 31.823 0.080 0.000 0.880 31 V HN 0.748 nan 8.190 nan 0.000 0.443 32 S N -0.229 115.468 115.700 -0.006 0.000 2.659 32 S HA 0.352 4.829 4.470 0.012 0.000 0.312 32 S C 0.810 175.441 174.600 0.053 0.000 1.114 32 S CA -0.508 57.722 58.200 0.050 0.000 1.063 32 S CB 1.388 64.694 63.200 0.178 0.000 0.996 32 S HN 0.320 nan 8.310 nan 0.000 0.478 33 E N 3.486 123.699 120.200 0.023 0.000 2.110 33 E HA -0.105 4.252 4.350 0.012 0.000 0.193 33 E C 2.108 178.704 176.600 -0.006 0.000 0.988 33 E CA 1.334 57.741 56.400 0.012 0.000 0.804 33 E CB -0.234 29.465 29.700 -0.001 0.000 0.745 33 E HN 0.796 nan 8.360 nan 0.000 0.458 34 A N 0.580 123.373 122.820 -0.045 0.000 1.902 34 A HA -0.198 4.128 4.320 0.012 0.000 0.217 34 A C 1.842 179.323 177.584 -0.172 0.000 1.181 34 A CA 1.704 53.663 52.037 -0.130 0.000 0.623 34 A CB -0.778 18.099 19.000 -0.206 0.000 0.818 34 A HN 0.273 nan 8.150 nan 0.000 0.443 35 H N -0.451 118.580 119.070 -0.066 0.000 2.357 35 H HA 0.020 4.584 4.556 0.012 0.000 0.301 35 H C 1.937 177.285 175.328 0.034 0.000 1.082 35 H CA 1.607 57.631 56.048 -0.040 0.000 1.342 35 H CB -0.182 29.556 29.762 -0.040 0.000 1.389 35 H HN 0.372 nan 8.280 nan 0.000 0.511 36 L N 0.164 121.466 121.223 0.132 0.000 2.013 36 L HA -0.250 4.097 4.340 0.012 0.000 0.212 36 L C 2.513 179.442 176.870 0.097 0.000 1.073 36 L CA 1.470 56.374 54.840 0.108 0.000 0.753 36 L CB -0.322 41.780 42.059 0.072 0.000 0.890 36 L HN 0.251 nan 8.230 nan 0.000 0.432 37 R N -0.367 120.164 120.500 0.052 0.000 2.091 37 R HA -0.161 4.186 4.340 0.012 0.000 0.238 37 R C 2.431 178.762 176.300 0.053 0.000 1.136 37 R CA 1.440 57.564 56.100 0.040 0.000 0.959 37 R CB -0.290 30.008 30.300 -0.003 0.000 0.856 37 R HN 0.380 nan 8.270 nan 0.000 0.437 38 R N 0.250 120.767 120.500 0.028 0.000 2.092 38 R HA -0.052 4.295 4.340 0.012 0.000 0.231 38 R C 2.281 178.722 176.300 0.234 0.000 1.119 38 R CA 1.181 57.310 56.100 0.048 0.000 0.970 38 R CB -0.310 29.878 30.300 -0.187 0.000 0.864 38 R HN 0.225 nan 8.270 nan 0.000 0.440 39 I N 0.168 120.909 120.570 0.285 0.000 2.179 39 I HA -0.264 3.913 4.170 0.012 0.000 0.242 39 I C 2.207 178.443 176.117 0.199 0.000 1.088 39 I CA 1.169 62.626 61.300 0.261 0.000 1.357 39 I CB -0.313 37.821 38.000 0.223 0.000 1.051 39 I HN -0.043 nan 8.210 nan 0.000 0.409 40 V N 0.649 120.676 119.914 0.189 0.000 2.287 40 V HA -0.248 3.879 4.120 0.012 0.000 0.248 40 V C 2.518 178.726 176.094 0.189 0.000 1.053 40 V CA 1.769 64.212 62.300 0.239 0.000 1.027 40 V CB -0.676 31.278 31.823 0.219 0.000 0.646 40 V HN 0.408 nan 8.190 nan 0.000 0.447 41 E N 0.454 120.723 120.200 0.116 0.000 2.110 41 E HA -0.189 4.168 4.350 0.012 0.000 0.193 41 E C 2.343 178.957 176.600 0.024 0.000 0.988 41 E CA 1.499 57.926 56.400 0.045 0.000 0.804 41 E CB -0.498 29.224 29.700 0.035 0.000 0.745 41 E HN 0.591 nan 8.360 nan 0.000 0.458 42 A N 1.065 123.934 122.820 0.083 0.000 2.070 42 A HA -0.007 4.320 4.320 0.012 0.000 0.220 42 A C 2.236 179.837 177.584 0.029 0.000 1.159 42 A CA 1.622 53.701 52.037 0.069 0.000 0.656 42 A CB -0.218 18.853 19.000 0.117 0.000 0.800 42 A HN 0.233 nan 8.150 nan 0.000 0.453 43 A N -0.663 122.186 122.820 0.049 0.000 2.195 43 A HA 0.216 4.543 4.320 0.012 0.000 0.210 43 A C 1.244 178.708 177.584 -0.199 0.000 1.165 43 A CA -0.329 51.750 52.037 0.069 0.000 0.806 43 A CB -0.031 19.161 19.000 0.320 0.000 0.847 43 A HN 0.500 nan 8.150 nan 0.000 0.482 44 R N 0.968 121.217 120.500 -0.418 0.000 2.694 44 R HA 0.308 4.655 4.340 0.012 0.000 0.268 44 R C -2.366 173.738 176.300 -0.328 0.000 1.061 44 R CA -1.249 54.441 56.100 -0.683 0.000 1.133 44 R CB -0.108 29.896 30.300 -0.494 0.000 1.020 44 R HN 0.239 nan 8.270 nan 0.000 0.475 45 P HA 0.148 nan 4.420 nan 0.000 0.281 45 P C -0.916 176.188 177.300 -0.326 0.000 1.249 45 P CA -0.389 62.493 63.100 -0.364 0.000 0.810 45 P CB 0.512 32.126 31.700 -0.145 0.000 1.008 46 F N 0.736 120.706 119.950 0.034 0.000 2.605 46 F HA 0.131 4.665 4.527 0.011 0.000 0.352 46 F C 1.822 177.641 175.800 0.031 0.000 1.236 46 F CA -0.163 57.859 58.000 0.037 0.000 1.267 46 F CB -0.721 38.296 39.000 0.028 0.000 1.632 46 F HN 0.248 nan 8.300 nan 0.000 0.639 47 T N -2.026 112.620 114.554 0.154 0.000 3.113 47 T HA 0.397 4.754 4.350 0.012 0.000 0.256 47 T C 0.910 175.671 174.700 0.102 0.000 1.131 47 T CA 0.395 62.554 62.100 0.099 0.000 1.074 47 T CB 0.070 68.975 68.868 0.062 0.000 0.944 47 T HN 0.491 nan 8.240 nan 0.000 0.516 48 G N 1.505 110.386 108.800 0.134 0.000 2.708 48 G HA2 0.628 4.595 3.960 0.012 0.000 0.289 48 G HA3 0.628 4.595 3.960 0.012 0.000 0.289 48 G C -3.233 171.730 174.900 0.104 0.000 1.416 48 G CA -1.727 43.435 45.100 0.105 0.000 0.829 48 G HN -0.034 nan 8.290 nan 0.000 0.480 49 P HA 0.279 nan 4.420 nan 0.000 0.269 49 P C -0.377 176.922 177.300 -0.002 0.000 1.209 49 P CA -0.117 62.964 63.100 -0.032 0.000 0.776 49 P CB 1.446 33.096 31.700 -0.084 0.000 0.876 50 V N 3.791 123.627 119.914 -0.131 0.000 2.427 50 V HA 0.319 4.446 4.120 0.012 0.000 0.286 50 V C 0.054 176.021 176.094 -0.211 0.000 1.034 50 V CA -0.261 62.016 62.300 -0.038 0.000 0.893 50 V CB 0.370 32.127 31.823 -0.110 0.000 0.982 50 V HN 0.347 nan 8.190 nan 0.000 0.452 51 F N 2.781 122.827 119.950 0.160 0.000 2.444 51 F HA 0.493 5.028 4.527 0.013 0.000 0.342 51 F C 0.366 176.237 175.800 0.119 0.000 1.121 51 F CA -0.394 57.702 58.000 0.160 0.000 0.997 51 F CB 1.517 40.739 39.000 0.371 0.000 1.130 51 F HN 0.456 nan 8.300 nan 0.000 0.454 52 E N 3.110 123.414 120.200 0.174 0.000 2.165 52 E HA 0.511 4.868 4.350 0.012 0.000 0.266 52 E C -1.658 175.008 176.600 0.110 0.000 0.889 52 E CA -0.606 55.865 56.400 0.119 0.000 0.756 52 E CB 1.778 31.506 29.700 0.046 0.000 1.131 52 E HN 0.424 nan 8.360 nan 0.000 0.411 53 V N 3.916 123.893 119.914 0.105 0.000 2.370 53 V HA 0.492 4.619 4.120 0.012 0.000 0.279 53 V C 0.633 176.765 176.094 0.064 0.000 1.029 53 V CA 0.460 62.809 62.300 0.081 0.000 0.870 53 V CB 1.108 32.965 31.823 0.056 0.000 0.984 53 V HN 0.990 nan 8.190 nan 0.000 0.451 54 G N 7.272 116.111 108.800 0.065 0.000 2.452 54 G HA2 -0.116 3.851 3.960 0.012 0.000 0.275 54 G HA3 -0.116 3.851 3.960 0.012 0.000 0.275 54 G C -1.127 173.844 174.900 0.118 0.000 1.131 54 G CA -0.046 45.115 45.100 0.101 0.000 1.031 54 G HN 0.650 nan 8.290 nan 0.000 0.511 55 P HA 0.018 nan 4.420 nan 0.000 0.223 55 P C 1.937 179.305 177.300 0.114 0.000 1.151 55 P CA 1.983 65.122 63.100 0.065 0.000 0.787 55 P CB 0.028 31.722 31.700 -0.010 0.000 0.788 56 G N 1.128 110.030 108.800 0.169 0.000 2.574 56 G HA2 -0.342 3.625 3.960 0.012 0.000 0.301 56 G HA3 -0.342 3.625 3.960 0.012 0.000 0.301 56 G C 0.780 175.642 174.900 -0.064 0.000 1.166 56 G CA 0.475 45.727 45.100 0.254 0.000 0.971 56 G HN 0.333 nan 8.290 nan 0.000 0.542 57 L N 2.076 123.159 121.223 -0.233 0.000 2.592 57 L HA 0.454 4.801 4.340 0.012 0.000 0.227 57 L C 2.143 178.939 176.870 -0.124 0.000 1.127 57 L CA 0.877 55.548 54.840 -0.282 0.000 0.884 57 L CB -0.080 41.732 42.059 -0.412 0.000 1.065 57 L HN 1.956 nan 8.230 nan 0.000 0.457 58 G N -0.221 108.550 108.800 -0.048 0.000 2.141 58 G HA2 -0.286 3.681 3.960 0.012 0.000 0.231 58 G HA3 -0.286 3.681 3.960 0.012 0.000 0.231 58 G C 0.980 175.876 174.900 -0.007 0.000 0.984 58 G CA 0.363 45.449 45.100 -0.024 0.000 0.660 58 G HN 0.362 nan 8.290 nan 0.000 0.525 59 A N -0.418 122.410 122.820 0.012 0.000 1.873 59 A HA 0.312 4.639 4.320 0.012 0.000 0.215 59 A C 2.322 179.927 177.584 0.035 0.000 1.186 59 A CA 2.190 54.241 52.037 0.024 0.000 0.616 59 A CB -0.249 18.776 19.000 0.041 0.000 0.823 59 A HN 1.246 nan 8.150 nan 0.000 0.442 60 L N -0.098 121.159 121.223 0.056 0.000 2.109 60 L HA -0.061 4.286 4.340 0.012 0.000 0.207 60 L C 2.446 179.331 176.870 0.025 0.000 1.086 60 L CA 2.603 57.478 54.840 0.059 0.000 0.760 60 L CB -0.875 41.237 42.059 0.088 0.000 0.910 60 L HN 0.407 nan 8.230 nan 0.000 0.437 61 T N -0.716 113.844 114.554 0.010 0.000 2.708 61 T HA -0.245 4.112 4.350 0.012 0.000 0.266 61 T C 2.008 176.687 174.700 -0.035 0.000 1.037 61 T CA 1.693 63.779 62.100 -0.024 0.000 1.146 61 T CB -0.325 68.525 68.868 -0.031 0.000 0.865 61 T HN 0.324 nan 8.240 nan 0.000 0.435 62 R N 0.976 121.463 120.500 -0.021 0.000 2.081 62 R HA -0.036 4.311 4.340 0.012 0.000 0.235 62 R C 2.623 178.913 176.300 -0.016 0.000 1.131 62 R CA 1.381 57.468 56.100 -0.022 0.000 0.960 62 R CB -0.448 29.844 30.300 -0.014 0.000 0.856 62 R HN 0.403 nan 8.270 nan 0.000 0.436 63 A N 0.859 123.679 122.820 0.000 0.000 1.898 63 A HA -0.103 4.224 4.320 0.012 0.000 0.216 63 A C 2.163 179.750 177.584 0.005 0.000 1.181 63 A CA 1.022 53.069 52.037 0.016 0.000 0.620 63 A CB -0.460 18.565 19.000 0.041 0.000 0.819 63 A HN 0.320 nan 8.150 nan 0.000 0.442 64 L N -0.698 120.505 121.223 -0.032 0.000 2.042 64 L HA -0.199 4.148 4.340 0.012 0.000 0.210 64 L C 2.562 179.319 176.870 -0.188 0.000 1.076 64 L CA 1.195 55.950 54.840 -0.141 0.000 0.749 64 L CB -0.510 41.433 42.059 -0.194 0.000 0.893 64 L HN 0.368 nan 8.230 nan 0.000 0.432 65 L N -0.719 120.429 121.223 -0.124 0.000 2.093 65 L HA -0.190 4.157 4.340 0.012 0.000 0.208 65 L C 2.476 179.308 176.870 -0.064 0.000 1.085 65 L CA 1.204 55.979 54.840 -0.109 0.000 0.755 65 L CB -0.412 41.599 42.059 -0.080 0.000 0.904 65 L HN 0.268 nan 8.230 nan 0.000 0.435 66 E N 0.030 120.210 120.200 -0.033 0.000 2.204 66 E HA -0.154 4.203 4.350 0.012 0.000 0.194 66 E C 2.001 178.616 176.600 0.024 0.000 0.989 66 E CA 0.912 57.310 56.400 -0.003 0.000 0.824 66 E CB -0.080 29.623 29.700 0.005 0.000 0.756 66 E HN 0.471 nan 8.360 nan 0.000 0.477 67 A N 0.101 122.946 122.820 0.042 0.000 2.238 67 A HA 0.245 4.572 4.320 0.012 0.000 0.208 67 A C 1.674 179.352 177.584 0.156 0.000 1.177 67 A CA 0.817 52.938 52.037 0.139 0.000 0.804 67 A CB -0.222 18.950 19.000 0.287 0.000 0.823 67 A HN 0.332 nan 8.150 nan 0.000 0.482 68 G N -2.121 106.696 108.800 0.029 0.000 2.176 68 G HA2 0.105 4.072 3.960 0.012 0.000 0.232 68 G HA3 0.105 4.072 3.960 0.012 0.000 0.232 68 G C 0.454 175.319 174.900 -0.059 0.000 0.986 68 G CA 0.187 45.303 45.100 0.026 0.000 0.643 68 G HN 1.562 nan 8.290 nan 0.000 0.522 69 A N 0.065 122.693 122.820 -0.320 0.000 2.445 69 A HA 0.551 4.878 4.320 0.012 0.000 0.242 69 A C 0.516 177.941 177.584 -0.265 0.000 1.075 69 A CA 0.707 52.431 52.037 -0.522 0.000 0.777 69 A CB 0.366 18.750 19.000 -1.026 0.000 1.013 69 A HN 0.590 nan 8.150 nan 0.000 0.493 70 E N 1.946 122.026 120.200 -0.201 0.000 2.046 70 E HA 0.454 4.811 4.350 0.012 0.000 0.279 70 E C -1.332 175.134 176.600 -0.222 0.000 0.989 70 E CA -0.328 55.974 56.400 -0.164 0.000 0.798 70 E CB 0.627 30.260 29.700 -0.111 0.000 1.086 70 E HN 0.392 nan 8.360 nan 0.000 0.399 71 V N 4.072 123.855 119.914 -0.218 0.000 2.435 71 V HA 0.294 4.421 4.120 0.012 0.000 0.290 71 V C 0.076 176.011 176.094 -0.264 0.000 1.030 71 V CA -0.651 61.502 62.300 -0.245 0.000 0.881 71 V CB 1.900 33.609 31.823 -0.190 0.000 0.983 71 V HN 0.648 nan 8.190 nan 0.000 0.445 72 T N 4.326 118.652 114.554 -0.379 0.000 2.771 72 T HA 0.691 5.048 4.350 0.012 0.000 0.281 72 T C -0.056 174.529 174.700 -0.192 0.000 0.982 72 T CA -0.264 61.646 62.100 -0.317 0.000 0.978 72 T CB 1.403 69.985 68.868 -0.476 0.000 0.930 72 T HN 0.907 nan 8.240 nan 0.000 0.447 73 A N 4.067 126.794 122.820 -0.155 0.000 2.304 73 A HA 0.777 5.104 4.320 0.012 0.000 0.314 73 A C -0.501 176.974 177.584 -0.182 0.000 1.187 73 A CA -0.697 51.264 52.037 -0.127 0.000 0.810 73 A CB 0.308 19.233 19.000 -0.126 0.000 1.183 73 A HN 0.862 nan 8.150 nan 0.000 0.487 74 I N 1.971 122.461 120.570 -0.133 0.000 2.355 74 I HA 0.431 4.608 4.170 0.012 0.000 0.288 74 I C -0.246 175.802 176.117 -0.115 0.000 0.999 74 I CA -0.269 60.935 61.300 -0.160 0.000 1.163 74 I CB 1.761 39.670 38.000 -0.153 0.000 1.316 74 I HN 0.700 nan 8.210 nan 0.000 0.454 75 E N 6.026 126.096 120.200 -0.216 0.000 2.234 75 E HA 0.286 4.643 4.350 0.012 0.000 0.266 75 E C 0.034 176.694 176.600 0.100 0.000 0.877 75 E CA -0.605 55.746 56.400 -0.081 0.000 0.758 75 E CB 1.795 31.389 29.700 -0.177 0.000 1.170 75 E HN 0.440 nan 8.360 nan 0.000 0.415 76 K N 2.830 123.360 120.400 0.217 0.000 2.262 76 K HA 0.014 4.341 4.320 0.012 0.000 0.200 76 K C -0.132 176.668 176.600 0.333 0.000 1.049 76 K CA 0.321 56.807 56.287 0.331 0.000 0.979 76 K CB 0.309 33.066 32.500 0.428 0.000 0.773 76 K HN 0.468 nan 8.250 nan 0.000 0.474 77 D N 1.418 121.873 120.400 0.090 0.000 2.393 77 D HA 0.022 4.669 4.640 0.012 0.000 0.232 77 D C 0.970 177.261 176.300 -0.016 0.000 1.192 77 D CA 0.018 53.841 54.000 -0.296 0.000 0.882 77 D CB 0.726 41.021 40.800 -0.841 0.000 1.038 77 D HN 0.123 nan 8.370 nan 0.000 0.499 78 L N 3.341 124.554 121.223 -0.015 0.000 2.261 78 L HA -0.123 4.224 4.340 0.012 0.000 0.216 78 L C 2.317 179.051 176.870 -0.226 0.000 1.114 78 L CA 0.773 55.502 54.840 -0.186 0.000 0.777 78 L CB -0.062 41.902 42.059 -0.158 0.000 0.910 78 L HN 0.341 nan 8.230 nan 0.000 0.440 79 R N -0.224 120.193 120.500 -0.139 0.000 2.193 79 R HA -0.100 4.247 4.340 0.012 0.000 0.229 79 R C 1.884 178.121 176.300 -0.105 0.000 1.110 79 R CA 0.859 56.895 56.100 -0.106 0.000 0.988 79 R CB -0.194 30.065 30.300 -0.068 0.000 0.871 79 R HN 0.386 nan 8.270 nan 0.000 0.458 80 L N 0.070 121.248 121.223 -0.076 0.000 2.599 80 L HA 0.030 4.377 4.340 0.012 0.000 0.230 80 L C 2.458 179.317 176.870 -0.018 0.000 1.141 80 L CA 0.263 55.082 54.840 -0.035 0.000 0.877 80 L CB -0.319 41.771 42.059 0.051 0.000 1.009 80 L HN 0.148 nan 8.230 nan 0.000 0.447 81 R N 1.215 121.635 120.500 -0.134 0.000 2.080 81 R HA -0.168 4.179 4.340 0.012 0.000 0.236 81 R C -0.392 175.855 176.300 -0.090 0.000 1.137 81 R CA 1.812 57.816 56.100 -0.159 0.000 0.943 81 R CB -1.028 28.949 30.300 -0.538 0.000 0.846 81 R HN 0.226 nan 8.270 nan 0.000 0.431 82 P HA -0.154 nan 4.420 nan 0.000 0.215 82 P C 1.511 178.669 177.300 -0.238 0.000 1.157 82 P CA 0.976 64.004 63.100 -0.119 0.000 0.868 82 P CB -0.109 31.555 31.700 -0.059 0.000 0.788 83 V N -0.725 118.912 119.914 -0.461 0.000 2.427 83 V HA -0.205 3.922 4.120 0.012 0.000 0.248 83 V C 2.166 178.111 176.094 -0.249 0.000 1.051 83 V CA 1.621 63.552 62.300 -0.615 0.000 1.048 83 V CB -1.070 30.326 31.823 -0.711 0.000 0.666 83 V HN -0.023 nan 8.190 nan 0.000 0.456 84 L N -0.306 120.841 121.223 -0.128 0.000 2.056 84 L HA -0.165 4.182 4.340 0.012 0.000 0.207 84 L C 2.601 179.459 176.870 -0.019 0.000 1.078 84 L CA 2.073 56.891 54.840 -0.036 0.000 0.749 84 L CB -0.597 41.501 42.059 0.065 0.000 0.901 84 L HN 0.368 nan 8.230 nan 0.000 0.433 85 E N -0.358 119.838 120.200 -0.007 0.000 2.153 85 E HA -0.275 4.082 4.350 0.012 0.000 0.194 85 E C 2.030 178.623 176.600 -0.012 0.000 0.988 85 E CA 1.198 57.599 56.400 0.001 0.000 0.811 85 E CB 0.005 29.708 29.700 0.005 0.000 0.746 85 E HN 0.473 nan 8.360 nan 0.000 0.466 86 E N 0.364 120.547 120.200 -0.029 0.000 2.028 86 E HA -0.148 4.209 4.350 0.012 0.000 0.191 86 E C 1.881 178.474 176.600 -0.013 0.000 0.988 86 E CA 1.468 57.865 56.400 -0.006 0.000 0.799 86 E CB 0.104 29.823 29.700 0.031 0.000 0.755 86 E HN 0.071 nan 8.360 nan 0.000 0.447 87 T N 1.352 115.885 114.554 -0.035 0.000 2.759 87 T HA -0.106 4.251 4.350 0.012 0.000 0.269 87 T C 1.599 176.285 174.700 -0.023 0.000 1.042 87 T CA 1.122 63.203 62.100 -0.031 0.000 1.140 87 T CB -0.055 68.782 68.868 -0.051 0.000 0.864 87 T HN 0.178 nan 8.240 nan 0.000 0.455 88 L N 1.075 122.285 121.223 -0.023 0.000 2.653 88 L HA 0.280 4.627 4.340 0.012 0.000 0.231 88 L C 1.036 177.897 176.870 -0.015 0.000 1.153 88 L CA -0.387 54.441 54.840 -0.021 0.000 0.933 88 L CB -0.024 42.021 42.059 -0.024 0.000 1.175 88 L HN 0.070 nan 8.230 nan 0.000 0.473 89 S N 0.673 116.367 115.700 -0.011 0.000 2.626 89 S HA 0.183 4.660 4.470 0.012 0.000 0.303 89 S C 1.427 176.022 174.600 -0.009 0.000 1.256 89 S CA 0.989 59.185 58.200 -0.007 0.000 1.069 89 S CB 0.232 63.430 63.200 -0.003 0.000 0.807 89 S HN 0.715 nan 8.310 nan 0.000 0.500 90 G N 3.359 112.154 108.800 -0.009 0.000 2.176 90 G HA2 -0.207 3.760 3.960 0.012 0.000 0.253 90 G HA3 -0.207 3.760 3.960 0.012 0.000 0.253 90 G C -0.058 174.834 174.900 -0.014 0.000 0.979 90 G CA 0.382 45.476 45.100 -0.010 0.000 0.641 90 G HN 0.750 nan 8.290 nan 0.000 0.530 91 L N 1.744 122.956 121.223 -0.018 0.000 2.325 91 L HA 0.535 4.882 4.340 0.012 0.000 0.278 91 L C -1.869 174.982 176.870 -0.031 0.000 1.023 91 L CA -2.260 52.564 54.840 -0.026 0.000 0.811 91 L CB 1.836 43.877 42.059 -0.030 0.000 1.249 91 L HN -0.062 nan 8.230 nan 0.000 0.431 92 P HA 0.207 nan 4.420 nan 0.000 0.279 92 P C -0.916 176.349 177.300 -0.059 0.000 1.318 92 P CA -0.085 62.989 63.100 -0.042 0.000 0.819 92 P CB 1.597 33.273 31.700 -0.041 0.000 0.927 93 V N 4.261 124.141 119.914 -0.058 0.000 2.932 93 V HA 0.410 4.537 4.120 0.012 0.000 0.307 93 V C -0.699 175.352 176.094 -0.071 0.000 1.147 93 V CA -1.138 61.115 62.300 -0.079 0.000 0.951 93 V CB 2.731 34.507 31.823 -0.079 0.000 1.031 93 V HN 0.473 nan 8.190 nan 0.000 0.426 94 R N 5.903 126.347 120.500 -0.093 0.000 2.235 94 R HA 0.508 4.855 4.340 0.012 0.000 0.338 94 R C -1.171 175.070 176.300 -0.098 0.000 1.087 94 R CA -0.444 55.610 56.100 -0.077 0.000 0.948 94 R CB 0.365 30.617 30.300 -0.081 0.000 1.099 94 R HN 0.763 nan 8.270 nan 0.000 0.483 95 L N 5.230 126.403 121.223 -0.083 0.000 2.290 95 L HA 0.347 4.693 4.340 0.012 0.000 0.284 95 L C -0.558 176.205 176.870 -0.178 0.000 1.078 95 L CA -0.753 53.984 54.840 -0.172 0.000 0.815 95 L CB 1.676 43.665 42.059 -0.118 0.000 1.162 95 L HN 0.343 nan 8.230 nan 0.000 0.435 96 V N 4.195 123.930 119.914 -0.298 0.000 2.407 96 V HA 0.336 4.463 4.120 0.012 0.000 0.291 96 V C -0.496 175.400 176.094 -0.330 0.000 1.018 96 V CA -0.426 61.778 62.300 -0.161 0.000 0.842 96 V CB 1.525 33.327 31.823 -0.034 0.000 0.996 96 V HN 0.370 nan 8.190 nan 0.000 0.426 97 F N 4.230 124.208 119.950 0.047 0.000 2.350 97 F HA 0.678 5.212 4.527 0.011 0.000 0.365 97 F C 0.336 176.179 175.800 0.072 0.000 1.122 97 F CA 0.082 58.113 58.000 0.052 0.000 1.139 97 F CB 0.885 39.906 39.000 0.035 0.000 1.220 97 F HN 0.500 nan 8.300 nan 0.000 0.499 98 Q N 1.717 121.623 119.800 0.177 0.000 2.594 98 Q HA 0.131 4.478 4.340 0.012 0.000 0.278 98 Q C -1.857 174.236 176.000 0.155 0.000 0.961 98 Q CA -0.913 54.984 55.803 0.157 0.000 0.844 98 Q CB 2.013 30.837 28.738 0.143 0.000 1.475 98 Q HN 0.442 nan 8.270 nan 0.000 0.389 99 D N 1.424 121.916 120.400 0.152 0.000 2.401 99 D HA 0.172 4.819 4.640 0.012 0.000 0.254 99 D C 0.553 176.944 176.300 0.152 0.000 1.192 99 D CA 0.831 54.918 54.000 0.145 0.000 0.885 99 D CB 1.521 42.389 40.800 0.113 0.000 1.147 99 D HN 0.654 nan 8.370 nan 0.000 0.478 100 A N 4.567 127.484 122.820 0.162 0.000 2.070 100 A HA -0.110 4.217 4.320 0.012 0.000 0.220 100 A C 2.301 180.110 177.584 0.375 0.000 1.159 100 A CA 0.663 52.859 52.037 0.265 0.000 0.656 100 A CB -0.353 18.813 19.000 0.276 0.000 0.800 100 A HN 0.746 nan 8.150 nan 0.000 0.453 101 L N -1.188 120.157 121.223 0.202 0.000 2.362 101 L HA -0.092 4.255 4.340 0.012 0.000 0.219 101 L C 1.386 178.363 176.870 0.178 0.000 1.134 101 L CA 0.334 55.274 54.840 0.166 0.000 0.807 101 L CB -0.142 41.945 42.059 0.046 0.000 0.927 101 L HN 0.284 nan 8.230 nan 0.000 0.447 102 L N -2.055 119.261 121.223 0.154 0.000 2.693 102 L HA 0.126 4.473 4.340 0.012 0.000 0.235 102 L C 0.405 177.288 176.870 0.021 0.000 1.127 102 L CA 0.016 54.904 54.840 0.081 0.000 0.914 102 L CB -0.740 41.351 42.059 0.053 0.000 1.193 102 L HN 0.030 nan 8.230 nan 0.000 0.502 103 Y N 3.836 124.052 120.300 -0.139 0.000 2.597 103 Y HA 0.149 4.705 4.550 0.011 0.000 0.336 103 Y C -1.534 174.037 175.900 -0.548 0.000 1.216 103 Y CA -1.822 56.003 58.100 -0.458 0.000 1.463 103 Y CB 0.612 38.560 38.460 -0.853 0.000 1.303 103 Y HN 0.024 nan 8.280 nan 0.000 0.576 104 P HA -0.019 nan 4.420 nan 0.000 0.237 104 P C -0.243 176.824 177.300 -0.388 0.000 1.788 104 P CA 0.342 63.125 63.100 -0.528 0.000 1.061 104 P CB -0.583 30.813 31.700 -0.507 0.000 1.967 105 W N 1.190 122.492 121.300 0.004 0.000 2.392 105 W HA -0.128 4.539 4.660 0.012 0.000 0.279 105 W C 1.730 178.243 176.519 -0.009 0.000 1.225 105 W CA 0.590 57.970 57.345 0.058 0.000 1.233 105 W CB -0.550 28.955 29.460 0.076 0.000 1.122 105 W HN 0.215 nan 8.180 nan 0.000 0.561 106 E N 0.084 120.384 120.200 0.167 0.000 2.409 106 E HA -0.140 4.217 4.350 0.012 0.000 0.198 106 E C 1.143 177.759 176.600 0.027 0.000 1.024 106 E CA 0.963 57.417 56.400 0.089 0.000 0.861 106 E CB -0.199 29.534 29.700 0.053 0.000 0.788 106 E HN 0.265 nan 8.360 nan 0.000 0.521 107 E N -0.531 119.661 120.200 -0.013 0.000 2.498 107 E HA 0.047 4.404 4.350 0.012 0.000 0.203 107 E C -0.110 176.474 176.600 -0.027 0.000 1.013 107 E CA -0.138 56.239 56.400 -0.038 0.000 0.927 107 E CB 0.748 30.401 29.700 -0.078 0.000 1.012 107 E HN 0.131 nan 8.360 nan 0.000 0.482 108 V N -0.700 119.194 119.914 -0.033 0.000 2.963 108 V HA 0.236 4.363 4.120 0.012 0.000 0.306 108 V C -2.308 173.763 176.094 -0.038 0.000 1.077 108 V CA -2.169 60.107 62.300 -0.039 0.000 1.124 108 V CB 0.263 31.913 31.823 -0.288 0.000 0.987 108 V HN -0.102 nan 8.190 nan 0.000 0.487 109 P HA 0.121 nan 4.420 nan 0.000 0.265 109 P C -0.481 176.785 177.300 -0.057 0.000 1.193 109 P CA 0.165 63.270 63.100 0.009 0.000 0.765 109 P CB 0.254 31.986 31.700 0.054 0.000 0.823 110 Q N 2.515 122.290 119.800 -0.042 0.000 2.283 110 Q HA 0.270 4.617 4.340 0.012 0.000 0.301 110 Q C 1.273 177.254 176.000 -0.032 0.000 1.063 110 Q CA 1.914 57.689 55.803 -0.046 0.000 0.952 110 Q CB -0.695 28.036 28.738 -0.012 0.000 1.166 110 Q HN 0.782 nan 8.270 nan 0.000 0.381 111 G N 2.360 111.134 108.800 -0.043 0.000 2.176 111 G HA2 -0.227 3.740 3.960 0.012 0.000 0.232 111 G HA3 -0.227 3.740 3.960 0.012 0.000 0.232 111 G C 0.144 175.054 174.900 0.016 0.000 0.986 111 G CA 0.088 45.192 45.100 0.006 0.000 0.643 111 G HN 0.699 nan 8.290 nan 0.000 0.522 112 S N -0.481 115.165 115.700 -0.090 0.000 2.580 112 S HA 0.592 5.069 4.470 0.012 0.000 0.266 112 S C 0.236 174.936 174.600 0.166 0.000 1.354 112 S CA 0.254 58.441 58.200 -0.022 0.000 1.008 112 S CB 1.071 64.122 63.200 -0.248 0.000 0.898 112 S HN 0.474 nan 8.310 nan 0.000 0.555 113 L N 1.523 122.991 121.223 0.408 0.000 2.354 113 L HA 0.615 4.962 4.340 0.012 0.000 0.269 113 L C -0.779 176.484 176.870 0.655 0.000 1.005 113 L CA -0.451 54.705 54.840 0.527 0.000 0.819 113 L CB 1.629 43.913 42.059 0.375 0.000 1.311 113 L HN 0.494 nan 8.230 nan 0.000 0.423 114 L N 3.221 124.728 121.223 0.472 0.000 2.307 114 L HA 0.796 5.143 4.340 0.012 0.000 0.284 114 L C -1.148 175.857 176.870 0.225 0.000 1.023 114 L CA -0.233 54.767 54.840 0.267 0.000 0.810 114 L CB 1.615 43.612 42.059 -0.103 0.000 1.231 114 L HN 0.317 nan 8.230 nan 0.000 0.423 115 V N 4.671 124.710 119.914 0.208 0.000 2.524 115 V HA 0.947 5.074 4.120 0.012 0.000 0.297 115 V C -0.403 175.783 176.094 0.153 0.000 1.035 115 V CA -0.125 62.285 62.300 0.184 0.000 0.867 115 V CB 1.074 33.008 31.823 0.185 0.000 1.004 115 V HN 1.013 nan 8.190 nan 0.000 0.426 116 A N 3.537 126.457 122.820 0.165 0.000 2.577 116 A HA 0.692 5.019 4.320 0.012 0.000 0.297 116 A C -0.982 176.703 177.584 0.169 0.000 1.060 116 A CA -0.665 51.458 52.037 0.143 0.000 0.697 116 A CB 1.581 20.637 19.000 0.093 0.000 1.281 116 A HN 0.703 nan 8.150 nan 0.000 0.402 117 N N 2.156 120.953 118.700 0.161 0.000 2.663 117 N HA 0.362 5.109 4.740 0.012 0.000 0.250 117 N C -0.625 174.969 175.510 0.139 0.000 1.129 117 N CA -0.058 53.106 53.050 0.190 0.000 0.995 117 N CB -0.520 38.109 38.487 0.237 0.000 1.324 117 N HN 0.570 nan 8.380 nan 0.000 0.512 118 L N 2.947 124.233 121.223 0.105 0.000 2.439 118 L HA 0.345 4.691 4.340 0.012 0.000 0.269 118 L C -1.565 175.310 176.870 0.009 0.000 1.179 118 L CA -1.672 53.176 54.840 0.014 0.000 0.828 118 L CB 0.287 42.298 42.059 -0.079 0.000 1.106 118 L HN 0.362 nan 8.230 nan 0.000 0.467 119 P HA -0.013 nan 4.420 nan 0.000 0.271 119 P C -0.034 177.206 177.300 -0.100 0.000 1.216 119 P CA -0.206 62.888 63.100 -0.010 0.000 0.771 119 P CB 0.331 32.008 31.700 -0.038 0.000 0.864 120 Y N 2.757 123.055 120.300 -0.003 0.000 2.256 120 Y HA -0.265 4.291 4.550 0.009 0.000 0.288 120 Y C 2.150 178.032 175.900 -0.029 0.000 1.155 120 Y CA 1.684 59.769 58.100 -0.027 0.000 1.203 120 Y CB -1.414 37.033 38.460 -0.021 0.000 0.980 120 Y HN 0.485 nan 8.280 nan 0.000 0.530 121 H N 1.122 119.538 119.070 -1.090 0.000 2.548 121 H HA 0.051 4.613 4.556 0.010 0.000 0.268 121 H C 1.622 176.711 175.328 -0.398 0.000 0.975 121 H CA 1.212 56.730 56.048 -0.883 0.000 1.195 121 H CB -0.479 28.679 29.762 -1.007 0.000 1.397 121 H HN 0.712 nan 8.280 nan 0.000 0.572 122 I N -2.734 117.376 120.570 -0.767 0.000 4.139 122 I HA 0.472 4.649 4.170 0.012 0.000 0.335 122 I C 2.139 178.041 176.117 -0.358 0.000 1.327 122 I CA 0.188 61.184 61.300 -0.505 0.000 1.112 122 I CB 0.145 37.840 38.000 -0.508 0.000 1.058 122 I HN 0.060 nan 8.210 nan 0.000 0.396 123 A N 2.081 124.709 122.820 -0.319 0.000 1.892 123 A HA -0.164 4.163 4.320 0.012 0.000 0.218 123 A C 2.303 179.692 177.584 -0.326 0.000 1.188 123 A CA 2.885 54.735 52.037 -0.311 0.000 0.631 123 A CB -1.307 17.573 19.000 -0.199 0.000 0.822 123 A HN 0.505 nan 8.150 nan 0.000 0.447 124 T N 0.176 114.591 114.554 -0.232 0.000 2.701 124 T HA -0.055 4.302 4.350 0.012 0.000 0.263 124 T C -0.186 174.375 174.700 -0.233 0.000 1.040 124 T CA 1.605 63.581 62.100 -0.206 0.000 1.147 124 T CB -1.051 67.736 68.868 -0.134 0.000 0.865 124 T HN 0.487 nan 8.240 nan 0.000 0.426 125 P HA -0.015 nan 4.420 nan 0.000 0.218 125 P C 1.728 178.874 177.300 -0.256 0.000 1.149 125 P CA 0.765 63.744 63.100 -0.202 0.000 0.817 125 P CB -0.136 31.470 31.700 -0.157 0.000 0.785 126 L N 0.158 121.193 121.223 -0.312 0.000 1.994 126 L HA -0.112 4.235 4.340 0.012 0.000 0.208 126 L C 2.509 179.059 176.870 -0.534 0.000 1.071 126 L CA 1.766 56.360 54.840 -0.411 0.000 0.745 126 L CB -1.291 40.510 42.059 -0.429 0.000 0.892 126 L HN -0.243 nan 8.230 nan 0.000 0.431 127 V N -0.631 118.953 119.914 -0.550 0.000 2.407 127 V HA -0.307 3.820 4.120 0.012 0.000 0.248 127 V C 2.480 178.306 176.094 -0.446 0.000 1.055 127 V CA 2.173 64.114 62.300 -0.598 0.000 1.049 127 V CB -0.998 30.417 31.823 -0.681 0.000 0.662 127 V HN 0.573 nan 8.190 nan 0.000 0.455 128 T N -0.417 113.927 114.554 -0.350 0.000 2.684 128 T HA -0.262 4.095 4.350 0.012 0.000 0.267 128 T C 2.040 176.553 174.700 -0.311 0.000 1.036 128 T CA 1.954 63.879 62.100 -0.291 0.000 1.148 128 T CB -0.277 68.450 68.868 -0.234 0.000 0.863 128 T HN 0.423 nan 8.240 nan 0.000 0.436 129 R N 0.593 120.912 120.500 -0.301 0.000 2.083 129 R HA -0.033 4.314 4.340 0.012 0.000 0.237 129 R C 2.402 178.521 176.300 -0.301 0.000 1.137 129 R CA 1.273 57.219 56.100 -0.257 0.000 0.951 129 R CB -0.445 29.726 30.300 -0.215 0.000 0.851 129 R HN 0.363 nan 8.270 nan 0.000 0.434 130 L N 0.588 121.525 121.223 -0.476 0.000 2.046 130 L HA -0.195 4.152 4.340 0.012 0.000 0.208 130 L C 2.491 179.156 176.870 -0.341 0.000 1.077 130 L CA 1.134 55.664 54.840 -0.516 0.000 0.747 130 L CB -0.460 40.992 42.059 -1.011 0.000 0.896 130 L HN 0.315 nan 8.230 nan 0.000 0.432 131 L N -0.182 120.792 121.223 -0.416 0.000 2.046 131 L HA -0.235 4.111 4.340 0.012 0.000 0.208 131 L C 2.540 179.031 176.870 -0.631 0.000 1.077 131 L CA 1.454 56.003 54.840 -0.484 0.000 0.747 131 L CB -0.416 41.316 42.059 -0.546 0.000 0.896 131 L HN 0.222 nan 8.230 nan 0.000 0.432 132 K N -0.594 119.508 120.400 -0.498 0.000 2.283 132 K HA -0.120 4.207 4.320 0.012 0.000 0.202 132 K C 2.064 178.609 176.600 -0.091 0.000 1.048 132 K CA 1.582 57.699 56.287 -0.284 0.000 0.948 132 K CB -0.162 32.245 32.500 -0.154 0.000 0.742 132 K HN 0.487 nan 8.250 nan 0.000 0.458 133 T N -2.429 112.092 114.554 -0.054 0.000 2.867 133 T HA -0.038 4.319 4.350 0.012 0.000 0.268 133 T C 1.707 176.440 174.700 0.056 0.000 1.057 133 T CA 1.015 63.142 62.100 0.045 0.000 1.136 133 T CB -0.399 68.552 68.868 0.137 0.000 0.874 133 T HN 0.336 nan 8.240 nan 0.000 0.466 134 G N 1.623 110.453 108.800 0.049 0.000 2.186 134 G HA2 -0.318 3.649 3.960 0.012 0.000 0.266 134 G HA3 -0.318 3.649 3.960 0.012 0.000 0.266 134 G C 1.121 176.071 174.900 0.083 0.000 0.982 134 G CA 0.490 45.635 45.100 0.076 0.000 0.670 134 G HN 0.496 nan 8.290 nan 0.000 0.533 135 R N -0.970 119.585 120.500 0.092 0.000 2.240 135 R HA 0.232 4.579 4.340 0.012 0.000 0.203 135 R C 0.641 176.858 176.300 -0.138 0.000 1.011 135 R CA 0.195 56.268 56.100 -0.044 0.000 1.007 135 R CB -0.134 30.078 30.300 -0.147 0.000 0.911 135 R HN 0.446 nan 8.270 nan 0.000 0.468 136 F N -0.505 119.453 119.950 0.014 0.000 2.404 136 F HA 0.291 4.826 4.527 0.013 0.000 0.339 136 F C 1.429 177.256 175.800 0.045 0.000 1.105 136 F CA -0.457 57.564 58.000 0.036 0.000 1.087 136 F CB 1.425 40.428 39.000 0.004 0.000 1.143 136 F HN -0.108 nan 8.300 nan 0.000 0.491 137 A N 3.306 126.252 122.820 0.211 0.000 1.975 137 A HA 0.210 4.537 4.320 0.012 0.000 0.215 137 A C 0.813 178.496 177.584 0.165 0.000 1.170 137 A CA 0.763 52.891 52.037 0.152 0.000 0.656 137 A CB 0.041 19.111 19.000 0.116 0.000 0.821 137 A HN 0.737 nan 8.150 nan 0.000 0.449 138 R N -1.906 118.730 120.500 0.228 0.000 2.629 138 R HA 0.561 4.908 4.340 0.012 0.000 0.266 138 R C -2.403 174.018 176.300 0.201 0.000 1.051 138 R CA -0.575 55.629 56.100 0.174 0.000 0.895 138 R CB 1.099 31.480 30.300 0.135 0.000 1.246 138 R HN 0.154 nan 8.270 nan 0.000 0.459 139 L N 2.926 124.227 121.223 0.130 0.000 2.381 139 L HA 0.583 4.930 4.340 0.012 0.000 0.274 139 L C -1.082 175.869 176.870 0.134 0.000 0.988 139 L CA -0.714 54.214 54.840 0.146 0.000 0.824 139 L CB 2.153 44.276 42.059 0.106 0.000 1.263 139 L HN 0.253 nan 8.230 nan 0.000 0.410 140 V N 4.480 124.487 119.914 0.154 0.000 2.443 140 V HA 0.713 4.840 4.120 0.012 0.000 0.293 140 V C -0.806 175.329 176.094 0.068 0.000 1.021 140 V CA -0.488 61.801 62.300 -0.018 0.000 0.848 140 V CB 1.247 33.094 31.823 0.039 0.000 0.998 140 V HN 0.605 nan 8.190 nan 0.000 0.424 141 F N 3.131 123.057 119.950 -0.039 0.000 2.693 141 F HA 0.755 5.289 4.527 0.012 0.000 0.309 141 F C -1.424 174.354 175.800 -0.037 0.000 1.129 141 F CA -1.407 56.573 58.000 -0.034 0.000 0.948 141 F CB 1.298 40.255 39.000 -0.071 0.000 1.315 141 F HN 0.206 nan 8.300 nan 0.000 0.447 142 L N 3.490 124.844 121.223 0.219 0.000 2.292 142 L HA 0.795 5.142 4.340 0.012 0.000 0.284 142 L C -0.241 176.774 176.870 0.242 0.000 1.065 142 L CA -1.052 53.890 54.840 0.170 0.000 0.806 142 L CB 1.463 43.653 42.059 0.218 0.000 1.175 142 L HN 0.720 nan 8.230 nan 0.000 0.431 143 V N 0.078 120.100 119.914 0.180 0.000 3.130 143 V HA 0.452 4.579 4.120 0.012 0.000 0.310 143 V C -0.496 175.650 176.094 0.088 0.000 1.158 143 V CA -1.219 61.172 62.300 0.151 0.000 1.029 143 V CB 1.603 33.547 31.823 0.201 0.000 1.057 143 V HN 0.726 nan 8.190 nan 0.000 0.436 144 Q N 0.731 120.569 119.800 0.063 0.000 2.386 144 Q HA 0.101 4.448 4.340 0.012 0.000 0.282 144 Q C 1.006 177.046 176.000 0.067 0.000 1.050 144 Q CA 0.284 56.114 55.803 0.044 0.000 0.918 144 Q CB 0.898 29.651 28.738 0.024 0.000 1.266 144 Q HN 0.799 nan 8.270 nan 0.000 0.423 145 K N 2.254 122.708 120.400 0.090 0.000 2.074 145 K HA -0.298 4.029 4.320 0.012 0.000 0.209 145 K C 1.709 178.337 176.600 0.048 0.000 1.048 145 K CA 2.084 58.422 56.287 0.085 0.000 0.926 145 K CB 0.089 32.657 32.500 0.114 0.000 0.713 145 K HN 0.669 nan 8.250 nan 0.000 0.444 146 E N -0.146 120.078 120.200 0.040 0.000 2.110 146 E HA -0.161 4.196 4.350 0.012 0.000 0.193 146 E C 1.775 178.391 176.600 0.026 0.000 0.988 146 E CA 1.318 57.734 56.400 0.026 0.000 0.804 146 E CB 0.141 29.854 29.700 0.020 0.000 0.745 146 E HN 0.156 nan 8.360 nan 0.000 0.458 147 V N 1.051 120.985 119.914 0.034 0.000 2.358 147 V HA -0.250 3.877 4.120 0.012 0.000 0.246 147 V C 2.430 178.551 176.094 0.045 0.000 1.047 147 V CA 1.697 64.019 62.300 0.035 0.000 1.035 147 V CB -0.816 31.034 31.823 0.046 0.000 0.658 147 V HN 0.463 nan 8.190 nan 0.000 0.452 148 A N -0.233 122.617 122.820 0.050 0.000 1.908 148 A HA -0.289 4.038 4.320 0.012 0.000 0.218 148 A C 2.168 179.764 177.584 0.020 0.000 1.181 148 A CA 2.132 54.187 52.037 0.030 0.000 0.627 148 A CB -0.504 18.499 19.000 0.005 0.000 0.818 148 A HN 0.644 nan 8.150 nan 0.000 0.445 149 E N -0.677 119.537 120.200 0.022 0.000 2.077 149 E HA -0.185 4.172 4.350 0.012 0.000 0.193 149 E C 2.345 178.964 176.600 0.031 0.000 0.989 149 E CA 1.121 57.535 56.400 0.024 0.000 0.800 149 E CB -0.159 29.553 29.700 0.021 0.000 0.746 149 E HN 0.567 nan 8.360 nan 0.000 0.452 150 R N 0.197 120.709 120.500 0.020 0.000 2.081 150 R HA -0.053 4.294 4.340 0.012 0.000 0.235 150 R C 2.333 178.635 176.300 0.002 0.000 1.131 150 R CA 1.358 57.458 56.100 0.001 0.000 0.960 150 R CB -0.196 30.089 30.300 -0.026 0.000 0.856 150 R HN 0.197 nan 8.270 nan 0.000 0.436 151 M N 0.012 119.623 119.600 0.017 0.000 2.374 151 M HA -0.081 4.406 4.480 0.012 0.000 0.264 151 M C 1.315 177.637 176.300 0.037 0.000 1.067 151 M CA 1.549 56.866 55.300 0.028 0.000 1.103 151 M CB 0.045 32.681 32.600 0.061 0.000 1.402 151 M HN 0.205 nan 8.290 nan 0.000 0.444 152 T N -3.000 111.578 114.554 0.040 0.000 3.182 152 T HA 0.561 4.918 4.350 0.012 0.000 0.277 152 T C 0.416 175.162 174.700 0.076 0.000 1.013 152 T CA -0.385 61.744 62.100 0.047 0.000 0.900 152 T CB -0.048 68.833 68.868 0.020 0.000 1.098 152 T HN 0.177 nan 8.240 nan 0.000 0.543 153 A N 2.137 125.024 122.820 0.112 0.000 2.425 153 A HA 0.570 4.897 4.320 0.012 0.000 0.242 153 A C 0.522 178.233 177.584 0.212 0.000 1.077 153 A CA -0.505 51.633 52.037 0.168 0.000 0.781 153 A CB 0.347 19.491 19.000 0.239 0.000 1.020 153 A HN 0.506 nan 8.150 nan 0.000 0.494 154 R N 1.176 121.740 120.500 0.107 0.000 2.573 154 R HA 0.396 4.743 4.340 0.012 0.000 0.272 154 R C -2.695 173.424 176.300 -0.302 0.000 1.009 154 R CA -1.899 54.187 56.100 -0.024 0.000 1.059 154 R CB 0.268 30.546 30.300 -0.037 0.000 1.112 154 R HN 0.428 nan 8.270 nan 0.000 0.517 155 P HA -0.060 nan 4.420 nan 0.000 0.267 155 P C -0.582 176.467 177.300 -0.419 0.000 1.201 155 P CA 0.368 62.824 63.100 -1.074 0.000 0.775 155 P CB 0.321 31.648 31.700 -0.622 0.000 0.854 156 K N -2.088 118.164 120.400 -0.246 0.000 3.230 156 K HA -0.128 4.199 4.320 0.012 0.000 0.285 156 K C -0.056 176.537 176.600 -0.011 0.000 1.196 156 K CA 1.070 57.322 56.287 -0.059 0.000 0.838 156 K CB -2.450 30.009 32.500 -0.068 0.000 1.262 156 K HN 0.760 nan 8.250 nan 0.000 0.492 157 T N -4.177 110.395 114.554 0.031 0.000 2.893 157 T HA 0.476 4.833 4.350 0.012 0.000 0.291 157 T C -2.107 172.667 174.700 0.123 0.000 1.028 157 T CA -2.105 60.033 62.100 0.063 0.000 0.995 157 T CB 2.330 71.225 68.868 0.046 0.000 1.051 157 T HN -0.341 nan 8.240 nan 0.000 0.470 158 P HA -0.121 nan 4.420 nan 0.000 0.218 158 P C 1.517 178.877 177.300 0.099 0.000 1.154 158 P CA 1.714 64.867 63.100 0.088 0.000 0.872 158 P CB -0.161 31.571 31.700 0.054 0.000 0.790 159 A N -2.863 120.015 122.820 0.097 0.000 2.167 159 A HA -0.094 4.233 4.320 0.012 0.000 0.214 159 A C 0.814 178.455 177.584 0.096 0.000 1.151 159 A CA 0.096 52.179 52.037 0.076 0.000 0.735 159 A CB -1.270 17.768 19.000 0.062 0.000 0.802 159 A HN 0.155 nan 8.150 nan 0.000 0.467 160 Y N 0.566 120.876 120.300 0.016 0.000 2.442 160 Y HA 0.423 4.981 4.550 0.014 0.000 0.330 160 Y C 0.769 176.622 175.900 -0.079 0.000 1.129 160 Y CA 0.627 58.732 58.100 0.007 0.000 1.365 160 Y CB 0.245 38.756 38.460 0.084 0.000 1.233 160 Y HN 0.288 nan 8.280 nan 0.000 0.529 161 G N 2.722 111.024 108.800 -0.831 0.000 2.428 161 G HA2 0.168 4.135 3.960 0.012 0.000 0.305 161 G HA3 0.168 4.135 3.960 0.012 0.000 0.305 161 G C -0.198 174.023 174.900 -1.131 0.000 1.260 161 G CA -0.215 44.192 45.100 -1.155 0.000 0.853 161 G HN 0.486 nan 8.290 nan 0.000 0.480 162 V N 0.353 119.679 119.914 -0.980 0.000 2.282 162 V HA -0.157 3.970 4.120 0.012 0.000 0.249 162 V C 2.846 178.763 176.094 -0.295 0.000 1.057 162 V CA 2.458 64.437 62.300 -0.535 0.000 1.032 162 V CB -0.688 30.964 31.823 -0.286 0.000 0.645 162 V HN 0.533 nan 8.190 nan 0.000 0.447 163 L N 0.191 121.254 121.223 -0.267 0.000 2.083 163 L HA -0.136 4.211 4.340 0.012 0.000 0.209 163 L C 2.473 179.261 176.870 -0.137 0.000 1.083 163 L CA 2.518 57.258 54.840 -0.167 0.000 0.752 163 L CB -1.049 40.930 42.059 -0.133 0.000 0.899 163 L HN 0.415 nan 8.230 nan 0.000 0.433 164 T N -0.204 114.224 114.554 -0.210 0.000 2.684 164 T HA -0.223 4.134 4.350 0.012 0.000 0.267 164 T C 1.947 176.603 174.700 -0.075 0.000 1.036 164 T CA 2.107 64.121 62.100 -0.144 0.000 1.148 164 T CB -0.447 68.279 68.868 -0.236 0.000 0.863 164 T HN 0.323 nan 8.240 nan 0.000 0.436 165 L N 0.269 121.407 121.223 -0.142 0.000 2.131 165 L HA 0.062 4.409 4.340 0.012 0.000 0.206 165 L C 2.807 179.842 176.870 0.274 0.000 1.087 165 L CA 0.727 55.584 54.840 0.027 0.000 0.767 165 L CB -0.369 41.614 42.059 -0.126 0.000 0.917 165 L HN 0.087 nan 8.230 nan 0.000 0.441 166 R N 0.441 121.068 120.500 0.210 0.000 2.096 166 R HA -0.162 4.184 4.340 0.012 0.000 0.240 166 R C 2.003 178.379 176.300 0.126 0.000 1.139 166 R CA 2.104 58.197 56.100 -0.011 0.000 0.952 166 R CB -1.068 29.098 30.300 -0.224 0.000 0.854 166 R HN 0.117 nan 8.270 nan 0.000 0.436 167 V N 0.880 120.846 119.914 0.086 0.000 2.261 167 V HA -0.203 3.924 4.120 0.012 0.000 0.246 167 V C 2.430 178.610 176.094 0.142 0.000 1.047 167 V CA 2.052 64.417 62.300 0.108 0.000 1.015 167 V CB -1.119 30.742 31.823 0.064 0.000 0.642 167 V HN 0.583 nan 8.190 nan 0.000 0.446 168 A N -0.425 122.476 122.820 0.136 0.000 1.940 168 A HA -0.320 4.007 4.320 0.012 0.000 0.219 168 A C 2.100 179.766 177.584 0.137 0.000 1.176 168 A CA 2.372 54.488 52.037 0.131 0.000 0.631 168 A CB -0.889 18.196 19.000 0.143 0.000 0.814 168 A HN 0.794 nan 8.150 nan 0.000 0.446 169 H N -1.167 117.951 119.070 0.079 0.000 2.387 169 H HA -0.133 4.431 4.556 0.013 0.000 0.299 169 H C 1.841 177.108 175.328 -0.101 0.000 1.090 169 H CA 2.222 58.270 56.048 -0.001 0.000 1.332 169 H CB -0.136 29.664 29.762 0.063 0.000 1.386 169 H HN 0.618 nan 8.280 nan 0.000 0.516 170 H N -1.139 117.933 119.070 0.004 0.000 2.582 170 H HA 0.523 5.086 4.556 0.010 0.000 0.269 170 H C 0.224 175.531 175.328 -0.035 0.000 0.962 170 H CA 0.737 56.743 56.048 -0.069 0.000 1.230 170 H CB 0.583 30.343 29.762 -0.003 0.000 1.445 170 H HN 0.406 nan 8.280 nan 0.000 0.528 171 A N 0.509 123.394 122.820 0.108 0.000 2.604 171 A HA 0.443 4.770 4.320 0.012 0.000 0.295 171 A C -0.936 176.685 177.584 0.061 0.000 1.067 171 A CA -0.587 51.498 52.037 0.082 0.000 0.683 171 A CB 1.100 20.154 19.000 0.090 0.000 1.281 171 A HN -0.051 nan 8.150 nan 0.000 0.407 172 V N 0.943 120.885 119.914 0.047 0.000 2.614 172 V HA 0.537 4.664 4.120 0.012 0.000 0.291 172 V C 0.746 176.858 176.094 0.031 0.000 1.049 172 V CA 0.616 62.938 62.300 0.037 0.000 1.038 172 V CB 1.084 32.924 31.823 0.028 0.000 0.980 172 V HN 1.447 nan 8.190 nan 0.000 0.481 173 A N 4.817 127.652 122.820 0.027 0.000 2.355 173 A HA 0.825 5.152 4.320 0.012 0.000 0.317 173 A C -0.531 177.048 177.584 -0.009 0.000 1.094 173 A CA -0.682 51.359 52.037 0.008 0.000 0.764 173 A CB 1.084 20.099 19.000 0.025 0.000 1.230 173 A HN 0.848 nan 8.150 nan 0.000 0.448 174 E N 0.844 121.017 120.200 -0.045 0.000 2.272 174 E HA 0.410 4.767 4.350 0.012 0.000 0.269 174 E C -0.842 175.702 176.600 -0.092 0.000 0.877 174 E CA -0.713 55.657 56.400 -0.050 0.000 0.755 174 E CB 2.623 32.296 29.700 -0.044 0.000 1.192 174 E HN 0.603 nan 8.360 nan 0.000 0.422 175 R N 4.047 124.506 120.500 -0.067 0.000 2.215 175 R HA 0.262 4.609 4.340 0.012 0.000 0.336 175 R C 0.308 176.568 176.300 -0.067 0.000 0.996 175 R CA -0.081 55.964 56.100 -0.091 0.000 0.847 175 R CB 0.340 30.611 30.300 -0.048 0.000 1.127 175 R HN 0.656 nan 8.270 nan 0.000 0.465 176 L N 4.760 125.905 121.223 -0.130 0.000 2.127 176 L HA 0.205 4.552 4.340 0.012 0.000 0.203 176 L C 0.135 177.100 176.870 0.158 0.000 1.080 176 L CA 0.714 55.542 54.840 -0.020 0.000 0.768 176 L CB -0.043 41.982 42.059 -0.057 0.000 0.924 176 L HN 0.552 nan 8.230 nan 0.000 0.444 177 F N -3.725 116.252 119.950 0.046 0.000 2.741 177 F HA 0.542 5.077 4.527 0.013 0.000 0.311 177 F C -1.678 174.199 175.800 0.129 0.000 1.149 177 F CA -1.561 56.492 58.000 0.089 0.000 0.930 177 F CB 0.708 39.771 39.000 0.105 0.000 1.312 177 F HN -0.333 nan 8.300 nan 0.000 0.450 178 D N 1.502 122.164 120.400 0.436 0.000 2.228 178 D HA 0.667 5.314 4.640 0.012 0.000 0.247 178 D C -1.115 175.522 176.300 0.562 0.000 0.995 178 D CA -0.136 54.120 54.000 0.427 0.000 0.903 178 D CB 2.377 43.435 40.800 0.431 0.000 1.205 178 D HN 0.458 nan 8.370 nan 0.000 0.459 179 L N 2.534 124.010 121.223 0.422 0.000 2.362 179 L HA 0.402 4.749 4.340 0.012 0.000 0.275 179 L C -2.291 174.467 176.870 -0.187 0.000 0.998 179 L CA -1.648 53.262 54.840 0.117 0.000 0.820 179 L CB 1.931 43.984 42.059 -0.010 0.000 1.270 179 L HN 0.096 nan 8.230 nan 0.000 0.415 180 P HA 0.233 nan 4.420 nan 0.000 0.274 180 P C -2.336 174.595 177.300 -0.615 0.000 1.237 180 P CA -1.595 60.611 63.100 -1.490 0.000 0.793 180 P CB 0.599 31.582 31.700 -1.195 0.000 0.977 181 P HA -0.186 nan 4.420 nan 0.000 0.217 181 P C 1.610 178.910 177.300 0.000 0.000 1.151 181 P CA 2.234 65.249 63.100 -0.142 0.000 0.849 181 P CB -0.593 31.008 31.700 -0.165 0.000 0.787 182 G N -0.539 108.192 108.800 -0.115 0.000 2.559 182 G HA2 -0.129 3.838 3.960 0.012 0.000 0.216 182 G HA3 -0.129 3.838 3.960 0.012 0.000 0.216 182 G C 1.424 176.276 174.900 -0.079 0.000 1.126 182 G CA 0.595 45.664 45.100 -0.052 0.000 0.778 182 G HN 0.357 nan 8.290 nan 0.000 0.543 183 A N -0.454 122.236 122.820 -0.215 0.000 2.206 183 A HA 0.511 4.838 4.320 0.012 0.000 0.211 183 A C 0.215 177.445 177.584 -0.590 0.000 1.158 183 A CA 0.105 51.854 52.037 -0.479 0.000 0.761 183 A CB -0.155 18.327 19.000 -0.862 0.000 0.801 183 A HN 0.230 nan 8.150 nan 0.000 0.473 184 F N -2.604 117.326 119.950 -0.034 0.000 2.577 184 F HA 0.617 5.152 4.527 0.014 0.000 0.318 184 F C -0.586 175.283 175.800 0.116 0.000 1.065 184 F CA -1.286 56.735 58.000 0.036 0.000 0.929 184 F CB 1.557 40.536 39.000 -0.035 0.000 1.237 184 F HN 0.023 nan 8.300 nan 0.000 0.468 185 F N 4.558 124.658 119.950 0.249 0.000 2.493 185 F HA 0.625 5.160 4.527 0.013 0.000 0.329 185 F C -2.630 173.282 175.800 0.186 0.000 1.126 185 F CA -2.846 55.267 58.000 0.189 0.000 0.937 185 F CB 1.656 40.757 39.000 0.168 0.000 1.146 185 F HN 0.130 nan 8.300 nan 0.000 0.442 186 P HA 0.237 nan 4.420 nan 0.000 0.272 186 P C -2.829 174.300 177.300 -0.285 0.000 1.223 186 P CA -1.654 60.915 63.100 -0.885 0.000 0.784 186 P CB 0.023 31.296 31.700 -0.711 0.000 0.923 187 P HA 0.178 nan 4.420 nan 0.000 0.271 187 P C -2.072 175.143 177.300 -0.141 0.000 1.220 187 P CA -1.053 62.013 63.100 -0.057 0.000 0.768 187 P CB -0.872 30.817 31.700 -0.018 0.000 0.848 188 P HA 0.119 nan 4.420 nan 0.000 0.275 188 P C 0.401 177.608 177.300 -0.154 0.000 1.266 188 P CA -0.137 62.823 63.100 -0.234 0.000 0.793 188 P CB 0.937 32.425 31.700 -0.354 0.000 1.074 189 K N -0.682 119.632 120.400 -0.144 0.000 2.365 189 K HA 0.114 4.441 4.320 0.012 0.000 0.197 189 K C 0.812 177.398 176.600 -0.023 0.000 1.042 189 K CA 0.643 56.882 56.287 -0.080 0.000 0.987 189 K CB -0.382 32.065 32.500 -0.088 0.000 0.779 189 K HN 0.439 nan 8.250 nan 0.000 0.484 190 V N -3.346 116.549 119.914 -0.032 0.000 3.074 190 V HA 0.503 4.630 4.120 0.012 0.000 0.314 190 V C -0.639 175.530 176.094 0.125 0.000 1.117 190 V CA -1.541 60.808 62.300 0.082 0.000 1.014 190 V CB 1.190 33.039 31.823 0.044 0.000 1.057 190 V HN -0.022 nan 8.190 nan 0.000 0.438 191 W N 0.956 122.251 121.300 -0.008 0.000 2.126 191 W HA 0.627 5.293 4.660 0.010 0.000 0.346 191 W C 0.769 177.301 176.519 0.021 0.000 1.279 191 W CA 0.462 57.827 57.345 0.034 0.000 1.259 191 W CB 0.564 30.053 29.460 0.049 0.000 1.133 191 W HN 0.767 nan 8.180 nan 0.000 0.592 192 S N 0.367 116.236 115.700 0.282 0.000 2.739 192 S HA 0.778 5.255 4.470 0.012 0.000 0.306 192 S C -0.843 173.890 174.600 0.222 0.000 1.115 192 S CA -0.863 57.460 58.200 0.204 0.000 0.985 192 S CB 1.733 65.060 63.200 0.211 0.000 1.133 192 S HN 0.292 nan 8.310 nan 0.000 0.541 193 S N 0.755 116.523 115.700 0.112 0.000 2.546 193 S HA 0.508 4.985 4.470 0.012 0.000 0.274 193 S C -1.566 172.946 174.600 -0.147 0.000 1.121 193 S CA -0.615 57.586 58.200 0.002 0.000 0.887 193 S CB 1.492 64.688 63.200 -0.007 0.000 1.094 193 S HN 0.515 nan 8.310 nan 0.000 0.474 194 L N 3.363 124.343 121.223 -0.405 0.000 2.260 194 L HA 0.603 4.950 4.340 0.012 0.000 0.289 194 L C -1.023 175.559 176.870 -0.480 0.000 1.057 194 L CA -0.079 54.440 54.840 -0.536 0.000 0.811 194 L CB 0.612 42.053 42.059 -1.031 0.000 1.184 194 L HN 0.480 nan 8.230 nan 0.000 0.429 195 V N 5.994 125.568 119.914 -0.566 0.000 2.483 195 V HA 0.544 4.671 4.120 0.012 0.000 0.295 195 V C -0.030 175.661 176.094 -0.671 0.000 1.035 195 V CA -0.741 61.188 62.300 -0.617 0.000 0.896 195 V CB 1.687 33.043 31.823 -0.779 0.000 0.986 195 V HN 0.756 nan 8.190 nan 0.000 0.447 196 R N 4.549 124.825 120.500 -0.374 0.000 2.393 196 R HA 0.669 5.016 4.340 0.012 0.000 0.315 196 R C -1.571 174.645 176.300 -0.139 0.000 0.952 196 R CA -0.550 55.406 56.100 -0.240 0.000 0.842 196 R CB 0.989 31.214 30.300 -0.124 0.000 1.163 196 R HN 0.709 nan 8.270 nan 0.000 0.450 197 L N 3.642 124.824 121.223 -0.069 0.000 2.307 197 L HA 0.485 4.832 4.340 0.012 0.000 0.284 197 L C -0.412 176.482 176.870 0.040 0.000 1.023 197 L CA -0.819 54.031 54.840 0.017 0.000 0.810 197 L CB 2.275 44.387 42.059 0.088 0.000 1.231 197 L HN 0.655 nan 8.230 nan 0.000 0.423 198 T N 2.912 117.491 114.554 0.042 0.000 2.912 198 T HA 0.325 4.682 4.350 0.012 0.000 0.326 198 T C -2.500 172.237 174.700 0.061 0.000 1.080 198 T CA -1.354 60.778 62.100 0.053 0.000 1.000 198 T CB 1.354 70.245 68.868 0.039 0.000 1.008 198 T HN 0.241 nan 8.240 nan 0.000 0.473 199 P HA 0.074 nan 4.420 nan 0.000 0.266 199 P C 1.188 178.526 177.300 0.064 0.000 1.195 199 P CA -0.056 63.093 63.100 0.081 0.000 0.768 199 P CB 0.544 32.305 31.700 0.101 0.000 0.838 200 T N -0.747 113.838 114.554 0.052 0.000 3.081 200 T HA 0.220 4.577 4.350 0.012 0.000 0.255 200 T C 1.366 176.087 174.700 0.034 0.000 1.113 200 T CA 0.661 62.780 62.100 0.031 0.000 1.082 200 T CB -0.570 68.302 68.868 0.006 0.000 0.939 200 T HN 0.604 nan 8.240 nan 0.000 0.506 201 G N 1.253 110.085 108.800 0.053 0.000 2.195 201 G HA2 -0.017 3.950 3.960 0.012 0.000 0.224 201 G HA3 -0.017 3.950 3.960 0.012 0.000 0.224 201 G C 0.369 175.305 174.900 0.061 0.000 0.990 201 G CA -0.171 44.964 45.100 0.058 0.000 0.639 201 G HN 1.170 nan 8.290 nan 0.000 0.514 202 A N 0.632 123.470 122.820 0.029 0.000 2.546 202 A HA 0.590 4.916 4.320 0.012 0.000 0.243 202 A C 0.850 178.521 177.584 0.144 0.000 1.063 202 A CA 0.602 52.631 52.037 -0.013 0.000 0.757 202 A CB 0.146 18.989 19.000 -0.262 0.000 0.991 202 A HN 0.873 nan 8.150 nan 0.000 0.503 203 L N 0.981 122.306 121.223 0.169 0.000 2.544 203 L HA 0.323 4.669 4.340 0.012 0.000 0.256 203 L C 0.641 177.752 176.870 0.402 0.000 1.097 203 L CA -1.038 53.965 54.840 0.272 0.000 0.812 203 L CB 0.321 42.477 42.059 0.163 0.000 1.440 203 L HN 0.739 nan 8.230 nan 0.000 0.496 204 D N 0.320 120.941 120.400 0.369 0.000 2.449 204 D HA -0.059 4.588 4.640 0.012 0.000 0.236 204 D C -0.761 175.662 176.300 0.206 0.000 1.149 204 D CA 0.381 54.544 54.000 0.272 0.000 0.878 204 D CB 0.523 41.406 40.800 0.138 0.000 1.198 204 D HN 0.368 nan 8.370 nan 0.000 0.446 205 D N 3.163 123.627 120.400 0.107 0.000 2.432 205 D HA 0.268 4.915 4.640 0.012 0.000 0.265 205 D C -2.087 174.283 176.300 0.116 0.000 1.160 205 D CA -2.035 52.019 54.000 0.090 0.000 0.911 205 D CB 1.453 42.273 40.800 0.033 0.000 1.052 205 D HN 0.087 nan 8.370 nan 0.000 0.508 206 P HA -0.015 nan 4.420 nan 0.000 0.216 206 P C 1.398 178.753 177.300 0.092 0.000 1.150 206 P CA 0.916 64.078 63.100 0.102 0.000 0.837 206 P CB 0.358 32.099 31.700 0.068 0.000 0.786 207 G N -0.028 108.811 108.800 0.064 0.000 2.402 207 G HA2 -0.234 3.733 3.960 0.012 0.000 0.216 207 G HA3 -0.234 3.733 3.960 0.012 0.000 0.216 207 G C 1.438 176.348 174.900 0.017 0.000 1.162 207 G CA 0.468 45.600 45.100 0.054 0.000 0.777 207 G HN 0.220 nan 8.290 nan 0.000 0.539 208 L N -0.469 120.723 121.223 -0.052 0.000 2.056 208 L HA 0.203 4.550 4.340 0.012 0.000 0.207 208 L C 2.390 179.020 176.870 -0.401 0.000 1.078 208 L CA 1.503 56.205 54.840 -0.229 0.000 0.749 208 L CB -0.565 41.291 42.059 -0.338 0.000 0.901 208 L HN 0.188 nan 8.230 nan 0.000 0.433 209 F N -0.436 119.441 119.950 -0.122 0.000 2.456 209 F HA -0.008 4.523 4.527 0.007 0.000 0.298 209 F C 2.500 178.269 175.800 -0.053 0.000 1.104 209 F CA 0.748 58.674 58.000 -0.124 0.000 1.435 209 F CB -0.344 38.568 39.000 -0.147 0.000 1.078 209 F HN -0.005 nan 8.300 nan 0.000 0.546 210 R N -0.219 120.339 120.500 0.096 0.000 2.073 210 R HA -0.184 4.163 4.340 0.012 0.000 0.234 210 R C 2.142 178.522 176.300 0.134 0.000 1.134 210 R CA 1.465 57.636 56.100 0.118 0.000 0.952 210 R CB -0.852 29.525 30.300 0.129 0.000 0.850 210 R HN 0.243 nan 8.270 nan 0.000 0.433 211 L N 0.710 121.976 121.223 0.072 0.000 2.017 211 L HA -0.159 4.188 4.340 0.012 0.000 0.208 211 L C 2.124 178.931 176.870 -0.105 0.000 1.073 211 L CA 1.627 56.446 54.840 -0.035 0.000 0.745 211 L CB -0.430 41.569 42.059 -0.100 0.000 0.894 211 L HN -0.087 nan 8.230 nan 0.000 0.432 212 V N -0.151 119.606 119.914 -0.261 0.000 2.295 212 V HA -0.252 3.875 4.120 0.012 0.000 0.246 212 V C 2.668 178.739 176.094 -0.037 0.000 1.049 212 V CA 1.913 63.973 62.300 -0.401 0.000 1.024 212 V CB -0.668 30.736 31.823 -0.698 0.000 0.648 212 V HN 0.481 nan 8.190 nan 0.000 0.447 213 E N 0.211 120.428 120.200 0.028 0.000 2.058 213 E HA -0.245 4.112 4.350 0.012 0.000 0.194 213 E C 2.373 179.044 176.600 0.118 0.000 0.997 213 E CA 1.629 58.087 56.400 0.097 0.000 0.801 213 E CB -0.410 29.345 29.700 0.092 0.000 0.746 213 E HN 0.574 nan 8.360 nan 0.000 0.450 214 A N 1.497 124.384 122.820 0.113 0.000 1.908 214 A HA -0.131 4.196 4.320 0.012 0.000 0.218 214 A C 2.435 180.062 177.584 0.071 0.000 1.181 214 A CA 2.068 54.182 52.037 0.129 0.000 0.627 214 A CB -0.585 18.564 19.000 0.249 0.000 0.818 214 A HN 0.288 nan 8.150 nan 0.000 0.445 215 A N -1.319 121.519 122.820 0.029 0.000 1.908 215 A HA -0.037 4.290 4.320 0.012 0.000 0.218 215 A C 1.775 179.233 177.584 -0.209 0.000 1.181 215 A CA 1.574 53.571 52.037 -0.068 0.000 0.627 215 A CB -0.658 18.355 19.000 0.021 0.000 0.818 215 A HN 0.508 nan 8.150 nan 0.000 0.445 216 F N -0.329 119.629 119.950 0.013 0.000 2.765 216 F HA 0.220 4.748 4.527 0.002 0.000 0.302 216 F C 2.286 178.096 175.800 0.016 0.000 1.111 216 F CA 0.147 58.155 58.000 0.014 0.000 1.359 216 F CB -0.192 38.790 39.000 -0.030 0.000 1.097 216 F HN 0.260 nan 8.300 nan 0.000 0.577 217 G N 0.301 109.183 108.800 0.136 0.000 2.433 217 G HA2 -0.190 3.777 3.960 0.012 0.000 0.216 217 G HA3 -0.190 3.777 3.960 0.012 0.000 0.216 217 G C 0.606 175.548 174.900 0.071 0.000 1.186 217 G CA 0.328 45.487 45.100 0.097 0.000 0.779 217 G HN 0.127 nan 8.290 nan 0.000 0.543 218 K N 0.747 121.176 120.400 0.048 0.000 2.257 218 K HA 0.423 4.750 4.320 0.012 0.000 0.270 218 K C 1.027 177.642 176.600 0.025 0.000 1.098 218 K CA -0.211 56.096 56.287 0.034 0.000 0.943 218 K CB 1.423 33.937 32.500 0.024 0.000 1.316 218 K HN 0.085 nan 8.250 nan 0.000 0.447 219 R N 1.080 121.605 120.500 0.043 0.000 2.189 219 R HA -0.040 4.306 4.340 0.012 0.000 0.218 219 R C 0.978 177.295 176.300 0.029 0.000 1.074 219 R CA 0.901 57.031 56.100 0.051 0.000 0.991 219 R CB 0.146 30.493 30.300 0.078 0.000 0.883 219 R HN 0.196 nan 8.270 nan 0.000 0.457 220 R N 0.406 120.918 120.500 0.021 0.000 2.297 220 R HA 0.132 4.479 4.340 0.012 0.000 0.197 220 R C 0.075 176.377 176.300 0.003 0.000 0.943 220 R CA 0.576 56.684 56.100 0.014 0.000 1.038 220 R CB 0.199 30.508 30.300 0.014 0.000 0.957 220 R HN 0.024 nan 8.270 nan 0.000 0.484 221 K N 0.187 120.585 120.400 -0.004 0.000 2.123 221 K HA 0.259 4.586 4.320 0.012 0.000 0.248 221 K C 0.088 176.672 176.600 -0.027 0.000 0.969 221 K CA -0.465 55.814 56.287 -0.012 0.000 0.882 221 K CB 1.415 33.910 32.500 -0.009 0.000 1.080 221 K HN 0.039 nan 8.250 nan 0.000 0.441 222 T N -1.043 113.493 114.554 -0.030 0.000 2.748 222 T HA 0.000 4.357 4.350 0.012 0.000 0.304 222 T C 1.323 175.986 174.700 -0.061 0.000 1.041 222 T CA -0.613 61.461 62.100 -0.045 0.000 1.033 222 T CB 0.450 69.294 68.868 -0.040 0.000 0.995 222 T HN 0.467 nan 8.240 nan 0.000 0.536 223 L N 1.173 122.345 121.223 -0.085 0.000 2.042 223 L HA -0.011 4.336 4.340 0.012 0.000 0.210 223 L C 2.295 179.118 176.870 -0.078 0.000 1.076 223 L CA 1.707 56.485 54.840 -0.104 0.000 0.749 223 L CB -1.407 40.568 42.059 -0.141 0.000 0.893 223 L HN 0.789 nan 8.230 nan 0.000 0.432 224 L N 0.049 121.232 121.223 -0.066 0.000 1.990 224 L HA -0.259 4.088 4.340 0.012 0.000 0.213 224 L C 2.228 179.086 176.870 -0.021 0.000 1.072 224 L CA 2.033 56.846 54.840 -0.045 0.000 0.755 224 L CB -1.113 40.924 42.059 -0.038 0.000 0.889 224 L HN 0.408 nan 8.230 nan 0.000 0.432 225 N N -0.104 118.585 118.700 -0.019 0.000 2.216 225 N HA -0.058 4.689 4.740 0.012 0.000 0.183 225 N C 1.826 177.340 175.510 0.006 0.000 1.017 225 N CA 1.333 54.382 53.050 -0.003 0.000 0.861 225 N CB -0.411 38.072 38.487 -0.006 0.000 0.986 225 N HN 0.537 nan 8.380 nan 0.000 0.428 226 A N 1.625 124.441 122.820 -0.007 0.000 1.883 226 A HA -0.092 4.235 4.320 0.012 0.000 0.217 226 A C 2.355 179.961 177.584 0.038 0.000 1.186 226 A CA 1.068 53.108 52.037 0.003 0.000 0.624 226 A CB -0.793 18.189 19.000 -0.030 0.000 0.822 226 A HN 0.203 nan 8.150 nan 0.000 0.444 227 L N -1.059 120.179 121.223 0.025 0.000 2.109 227 L HA -0.136 4.211 4.340 0.012 0.000 0.207 227 L C 3.105 180.092 176.870 0.195 0.000 1.086 227 L CA 0.890 55.783 54.840 0.088 0.000 0.760 227 L CB -0.614 41.397 42.059 -0.081 0.000 0.910 227 L HN 0.452 nan 8.230 nan 0.000 0.437 228 A N 0.348 123.232 122.820 0.105 0.000 1.908 228 A HA -0.200 4.127 4.320 0.012 0.000 0.218 228 A C 2.524 180.154 177.584 0.077 0.000 1.181 228 A CA 1.790 53.882 52.037 0.092 0.000 0.627 228 A CB -0.662 18.367 19.000 0.049 0.000 0.818 228 A HN 0.401 nan 8.150 nan 0.000 0.445 229 A N -0.496 122.362 122.820 0.064 0.000 2.019 229 A HA 0.221 4.548 4.320 0.012 0.000 0.219 229 A C 2.224 179.842 177.584 0.056 0.000 1.164 229 A CA 1.784 53.850 52.037 0.048 0.000 0.644 229 A CB -0.665 18.358 19.000 0.038 0.000 0.805 229 A HN 1.108 nan 8.150 nan 0.000 0.449 230 A N -2.167 120.712 122.820 0.098 0.000 2.251 230 A HA 0.437 4.764 4.320 0.012 0.000 0.209 230 A C 1.643 179.235 177.584 0.012 0.000 1.187 230 A CA 1.156 53.249 52.037 0.093 0.000 0.823 230 A CB -0.644 18.469 19.000 0.187 0.000 0.846 230 A HN 1.785 nan 8.150 nan 0.000 0.486 231 G N -2.380 106.428 108.800 0.013 0.000 2.184 231 G HA2 -0.233 3.734 3.960 0.012 0.000 0.206 231 G HA3 -0.233 3.734 3.960 0.012 0.000 0.206 231 G C -0.068 174.759 174.900 -0.122 0.000 0.995 231 G CA -0.096 44.958 45.100 -0.077 0.000 0.651 231 G HN 0.360 nan 8.290 nan 0.000 0.511 232 Y N 1.468 121.770 120.300 0.003 0.000 2.442 232 Y HA 0.435 4.989 4.550 0.007 0.000 0.330 232 Y C -1.669 174.231 175.900 -0.000 0.000 1.129 232 Y CA -1.642 56.459 58.100 0.003 0.000 1.365 232 Y CB 0.592 39.054 38.460 0.004 0.000 1.233 232 Y HN -0.017 nan 8.280 nan 0.000 0.529 233 P HA -0.007 nan 4.420 nan 0.000 0.262 233 P C 0.430 177.774 177.300 0.073 0.000 1.199 233 P CA -0.014 63.129 63.100 0.071 0.000 0.763 233 P CB 0.804 32.533 31.700 0.049 0.000 0.790 234 K N 4.069 124.499 120.400 0.050 0.000 2.032 234 K HA -0.212 4.115 4.320 0.012 0.000 0.209 234 K C 1.827 178.440 176.600 0.022 0.000 1.048 234 K CA 1.755 58.063 56.287 0.035 0.000 0.927 234 K CB -0.495 32.019 32.500 0.023 0.000 0.712 234 K HN 0.433 nan 8.250 nan 0.000 0.441 235 A N 1.533 124.364 122.820 0.018 0.000 1.908 235 A HA -0.176 4.151 4.320 0.012 0.000 0.218 235 A C 2.075 179.666 177.584 0.011 0.000 1.181 235 A CA 1.369 53.413 52.037 0.011 0.000 0.627 235 A CB -0.488 18.518 19.000 0.009 0.000 0.818 235 A HN 0.243 nan 8.150 nan 0.000 0.445 236 R N -0.470 120.043 120.500 0.022 0.000 2.081 236 R HA -0.085 4.262 4.340 0.012 0.000 0.235 236 R C 2.138 178.446 176.300 0.014 0.000 1.131 236 R CA 1.515 57.630 56.100 0.024 0.000 0.960 236 R CB -1.111 29.217 30.300 0.045 0.000 0.856 236 R HN 0.466 nan 8.270 nan 0.000 0.436 237 V N 1.290 121.213 119.914 0.016 0.000 2.307 237 V HA -0.200 3.927 4.120 0.012 0.000 0.245 237 V C 2.192 178.268 176.094 -0.029 0.000 1.045 237 V CA 1.629 63.919 62.300 -0.017 0.000 1.024 237 V CB -0.502 31.309 31.823 -0.020 0.000 0.651 237 V HN 0.332 nan 8.190 nan 0.000 0.449 238 E N 0.145 120.334 120.200 -0.018 0.000 2.065 238 E HA -0.337 4.020 4.350 0.012 0.000 0.201 238 E C 2.253 178.838 176.600 -0.026 0.000 1.016 238 E CA 1.861 58.248 56.400 -0.023 0.000 0.818 238 E CB -0.199 29.492 29.700 -0.015 0.000 0.749 238 E HN 0.600 nan 8.360 nan 0.000 0.453 239 E N 0.851 121.040 120.200 -0.018 0.000 2.077 239 E HA -0.158 4.199 4.350 0.012 0.000 0.193 239 E C 1.804 178.389 176.600 -0.025 0.000 0.989 239 E CA 1.461 57.851 56.400 -0.018 0.000 0.800 239 E CB -0.253 29.441 29.700 -0.010 0.000 0.746 239 E HN 0.247 nan 8.360 nan 0.000 0.452 240 A N 0.499 123.302 122.820 -0.029 0.000 1.902 240 A HA -0.103 4.224 4.320 0.012 0.000 0.217 240 A C 2.358 179.908 177.584 -0.056 0.000 1.181 240 A CA 1.441 53.455 52.037 -0.039 0.000 0.623 240 A CB -0.741 18.234 19.000 -0.042 0.000 0.818 240 A HN 0.342 nan 8.150 nan 0.000 0.443 241 L N -1.105 120.079 121.223 -0.065 0.000 2.017 241 L HA -0.176 4.171 4.340 0.012 0.000 0.208 241 L C 2.824 179.658 176.870 -0.061 0.000 1.073 241 L CA 1.667 56.460 54.840 -0.078 0.000 0.745 241 L CB -0.523 41.488 42.059 -0.081 0.000 0.894 241 L HN 0.424 nan 8.230 nan 0.000 0.432 242 R N 0.458 120.930 120.500 -0.047 0.000 2.105 242 R HA -0.187 4.160 4.340 0.012 0.000 0.239 242 R C 2.197 178.476 176.300 -0.035 0.000 1.135 242 R CA 1.563 57.640 56.100 -0.038 0.000 0.967 242 R CB -0.199 30.084 30.300 -0.029 0.000 0.861 242 R HN 0.372 nan 8.270 nan 0.000 0.442 243 A N 0.573 123.373 122.820 -0.034 0.000 2.014 243 A HA -0.036 4.291 4.320 0.012 0.000 0.218 243 A C 2.026 179.590 177.584 -0.034 0.000 1.163 243 A CA 0.744 52.763 52.037 -0.029 0.000 0.652 243 A CB -0.176 18.809 19.000 -0.025 0.000 0.808 243 A HN 0.321 nan 8.150 nan 0.000 0.449 244 L N -1.206 119.990 121.223 -0.045 0.000 2.591 244 L HA 0.166 4.513 4.340 0.012 0.000 0.228 244 L C 1.625 178.465 176.870 -0.050 0.000 1.133 244 L CA 0.517 55.327 54.840 -0.051 0.000 0.880 244 L CB -0.174 41.842 42.059 -0.071 0.000 1.033 244 L HN 0.564 nan 8.230 nan 0.000 0.450 245 G N 0.771 109.544 108.800 -0.045 0.000 2.160 245 G HA2 -0.280 3.687 3.960 0.012 0.000 0.251 245 G HA3 -0.280 3.687 3.960 0.012 0.000 0.251 245 G C 0.125 174.995 174.900 -0.049 0.000 1.008 245 G CA -0.098 44.977 45.100 -0.042 0.000 0.724 245 G HN 0.237 nan 8.290 nan 0.000 0.514 246 L N 0.559 121.745 121.223 -0.061 0.000 2.350 246 L HA 0.422 4.769 4.340 0.012 0.000 0.275 246 L C -1.545 175.288 176.870 -0.061 0.000 1.099 246 L CA -2.196 52.601 54.840 -0.071 0.000 0.808 246 L CB 0.845 42.846 42.059 -0.098 0.000 1.149 246 L HN -0.112 nan 8.230 nan 0.000 0.442 247 P HA 0.001 nan 4.420 nan 0.000 0.264 247 P C -1.897 175.371 177.300 -0.052 0.000 1.183 247 P CA -0.854 62.216 63.100 -0.049 0.000 0.763 247 P CB 0.044 31.716 31.700 -0.047 0.000 0.807 248 P HA -0.148 nan 4.420 nan 0.000 0.217 248 P C 0.583 177.856 177.300 -0.045 0.000 1.148 248 P CA 1.603 64.678 63.100 -0.042 0.000 0.828 248 P CB 0.256 31.937 31.700 -0.032 0.000 0.783 249 R N -0.490 119.985 120.500 -0.043 0.000 2.515 249 R HA 0.236 4.583 4.340 0.012 0.000 0.294 249 R C 0.398 176.668 176.300 -0.050 0.000 1.021 249 R CA -0.462 55.613 56.100 -0.041 0.000 1.081 249 R CB 0.169 30.450 30.300 -0.031 0.000 1.263 249 R HN 0.043 nan 8.270 nan 0.000 0.557 250 V N 1.898 121.774 119.914 -0.064 0.000 2.788 250 V HA -0.054 4.073 4.120 0.012 0.000 0.307 250 V C 0.427 176.469 176.094 -0.086 0.000 1.069 250 V CA 0.574 62.827 62.300 -0.077 0.000 1.173 250 V CB 0.406 32.169 31.823 -0.100 0.000 0.925 250 V HN 0.301 nan 8.190 nan 0.000 0.492 251 R N 4.169 124.622 120.500 -0.079 0.000 2.643 251 R HA 0.598 4.945 4.340 0.012 0.000 0.272 251 R C 1.239 177.471 176.300 -0.114 0.000 0.995 251 R CA -0.135 55.915 56.100 -0.083 0.000 1.032 251 R CB 1.178 31.451 30.300 -0.044 0.000 1.126 251 R HN 0.833 nan 8.270 nan 0.000 0.505 252 A N 1.751 124.460 122.820 -0.185 0.000 1.908 252 A HA -0.204 4.123 4.320 0.012 0.000 0.218 252 A C 1.653 179.222 177.584 -0.025 0.000 1.181 252 A CA 1.839 53.699 52.037 -0.295 0.000 0.627 252 A CB -0.441 18.054 19.000 -0.842 0.000 0.818 252 A HN 0.855 nan 8.150 nan 0.000 0.445 253 E N 0.517 120.789 120.200 0.120 0.000 2.516 253 E HA -0.135 4.222 4.350 0.012 0.000 0.199 253 E C 0.949 177.681 176.600 0.220 0.000 1.069 253 E CA 1.050 57.755 56.400 0.509 0.000 0.876 253 E CB -0.389 29.601 29.700 0.483 0.000 0.843 253 E HN 0.783 nan 8.360 nan 0.000 0.530 254 E N 0.304 120.546 120.200 0.069 0.000 2.442 254 E HA 0.088 4.445 4.350 0.012 0.000 0.195 254 E C -0.191 176.374 176.600 -0.058 0.000 1.030 254 E CA -0.146 56.233 56.400 -0.034 0.000 0.869 254 E CB 0.243 29.909 29.700 -0.057 0.000 0.857 254 E HN 0.111 nan 8.360 nan 0.000 0.505 255 L N 2.638 123.849 121.223 -0.020 0.000 2.292 255 L HA 0.120 4.467 4.340 0.012 0.000 0.284 255 L C 0.214 177.184 176.870 0.165 0.000 1.065 255 L CA -0.451 54.316 54.840 -0.122 0.000 0.806 255 L CB 0.865 42.515 42.059 -0.683 0.000 1.175 255 L HN -0.014 nan 8.230 nan 0.000 0.431 256 D N 1.745 122.206 120.400 0.103 0.000 2.451 256 D HA 0.066 4.713 4.640 0.012 0.000 0.259 256 D C 1.083 177.575 176.300 0.321 0.000 1.201 256 D CA -0.591 53.552 54.000 0.239 0.000 1.028 256 D CB 0.487 41.352 40.800 0.107 0.000 1.095 256 D HN 0.288 nan 8.370 nan 0.000 0.539 257 L N -0.203 121.202 121.223 0.304 0.000 2.012 257 L HA -0.161 4.186 4.340 0.012 0.000 0.210 257 L C 2.114 179.095 176.870 0.186 0.000 1.073 257 L CA 2.132 57.130 54.840 0.264 0.000 0.748 257 L CB -1.129 41.044 42.059 0.190 0.000 0.891 257 L HN 0.629 nan 8.230 nan 0.000 0.431 258 E N -0.141 120.130 120.200 0.119 0.000 2.058 258 E HA -0.223 4.133 4.350 0.012 0.000 0.194 258 E C 2.105 178.727 176.600 0.036 0.000 0.997 258 E CA 1.767 58.207 56.400 0.067 0.000 0.801 258 E CB -0.474 29.251 29.700 0.042 0.000 0.746 258 E HN 0.581 nan 8.360 nan 0.000 0.450 259 A N -0.514 122.306 122.820 0.001 0.000 1.902 259 A HA -0.128 4.199 4.320 0.012 0.000 0.217 259 A C 2.122 179.624 177.584 -0.137 0.000 1.181 259 A CA 1.449 53.425 52.037 -0.102 0.000 0.623 259 A CB -0.940 17.948 19.000 -0.188 0.000 0.818 259 A HN 0.354 nan 8.150 nan 0.000 0.443 260 F N 0.041 119.978 119.950 -0.021 0.000 2.134 260 F HA -0.125 4.409 4.527 0.012 0.000 0.299 260 F C 2.552 178.302 175.800 -0.083 0.000 1.097 260 F CA 1.721 59.682 58.000 -0.065 0.000 1.264 260 F CB -0.346 38.607 39.000 -0.079 0.000 1.001 260 F HN 0.123 nan 8.300 nan 0.000 0.479 261 R N -0.224 120.349 120.500 0.122 0.000 2.096 261 R HA -0.130 4.217 4.340 0.012 0.000 0.235 261 R C 2.223 178.539 176.300 0.025 0.000 1.127 261 R CA 1.405 57.538 56.100 0.054 0.000 0.968 261 R CB -0.327 30.008 30.300 0.057 0.000 0.861 261 R HN 0.265 nan 8.270 nan 0.000 0.440 262 R N 0.067 120.572 120.500 0.008 0.000 2.119 262 R HA -0.041 4.306 4.340 0.012 0.000 0.222 262 R C 2.176 178.460 176.300 -0.028 0.000 1.088 262 R CA 0.558 56.651 56.100 -0.012 0.000 0.984 262 R CB -0.272 30.015 30.300 -0.022 0.000 0.884 262 R HN 0.094 nan 8.270 nan 0.000 0.447 263 L N 1.403 122.596 121.223 -0.049 0.000 2.017 263 L HA -0.156 4.191 4.340 0.012 0.000 0.208 263 L C 2.422 179.267 176.870 -0.041 0.000 1.073 263 L CA 1.757 56.556 54.840 -0.069 0.000 0.745 263 L CB -0.498 41.486 42.059 -0.125 0.000 0.894 263 L HN 0.006 nan 8.230 nan 0.000 0.432 264 R N 0.287 120.778 120.500 -0.015 0.000 2.094 264 R HA -0.235 4.112 4.340 0.012 0.000 0.239 264 R C 2.159 178.465 176.300 0.011 0.000 1.137 264 R CA 2.380 58.479 56.100 -0.003 0.000 0.943 264 R CB -0.594 29.708 30.300 0.002 0.000 0.850 264 R HN 0.589 nan 8.270 nan 0.000 0.433 265 E N -1.291 118.914 120.200 0.008 0.000 2.118 265 E HA -0.144 4.213 4.350 0.012 0.000 0.195 265 E C 1.862 178.468 176.600 0.010 0.000 0.992 265 E CA 1.157 57.564 56.400 0.013 0.000 0.804 265 E CB -0.323 29.383 29.700 0.010 0.000 0.741 265 E HN 0.609 nan 8.360 nan 0.000 0.458 266 G N 0.944 109.743 108.800 -0.002 0.000 2.422 266 G HA2 -0.226 3.741 3.960 0.012 0.000 0.218 266 G HA3 -0.226 3.741 3.960 0.012 0.000 0.218 266 G C 1.512 176.417 174.900 0.008 0.000 1.146 266 G CA 0.427 45.524 45.100 -0.004 0.000 0.769 266 G HN 0.113 nan 8.290 nan 0.000 0.547 267 L N -0.166 121.067 121.223 0.016 0.000 2.313 267 L HA 0.185 4.532 4.340 0.012 0.000 0.214 267 L C 1.444 178.351 176.870 0.062 0.000 1.119 267 L CA 0.359 55.227 54.840 0.047 0.000 0.809 267 L CB -0.122 41.978 42.059 0.067 0.000 0.933 267 L HN 0.255 nan 8.230 nan 0.000 0.449 268 E N 0.000 120.229 120.200 0.048 0.000 2.725 268 E HA 0.000 4.357 4.350 0.012 0.000 0.291 268 E CA 0.000 56.426 56.400 0.043 0.000 0.976 268 E CB 0.000 29.726 29.700 0.044 0.000 0.812 268 E HN 0.000 nan 8.360 nan 0.000 0.440