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 1rsr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SFTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRAYV SFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.504 177.584 -0.134 0.000 1.274 1 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 1 A CB 0.000 18.908 19.000 -0.153 0.000 0.831 2 Y N 1.583 121.677 120.300 -0.345 0.000 2.319 2 Y HA 0.596 5.149 4.550 0.005 0.000 0.328 2 Y C 0.307 176.071 175.900 -0.227 0.000 1.133 2 Y CA 1.089 58.913 58.100 -0.459 0.000 1.265 2 Y CB 0.988 38.929 38.460 -0.866 0.000 1.218 2 Y HN 0.175 nan 8.280 nan 0.000 0.508 3 T N 3.341 117.224 114.554 -1.118 0.000 2.933 3 T HA 0.213 4.566 4.350 0.005 0.000 0.305 3 T C 0.600 174.809 174.700 -0.818 0.000 1.092 3 T CA -0.030 61.643 62.100 -0.712 0.000 1.008 3 T CB 0.928 69.592 68.868 -0.341 0.000 1.102 3 T HN 0.783 nan 8.240 nan 0.000 0.469 4 T N 1.409 115.738 114.554 -0.375 0.000 3.113 4 T HA 0.204 4.557 4.350 0.005 0.000 0.263 4 T C 0.190 174.906 174.700 0.027 0.000 1.143 4 T CA 0.364 62.388 62.100 -0.127 0.000 1.090 4 T CB -0.342 68.543 68.868 0.027 0.000 0.922 4 T HN 0.459 nan 8.240 nan 0.000 0.521 5 F N 2.636 122.472 119.950 -0.188 0.000 3.483 5 F HA 0.338 4.869 4.527 0.006 0.000 0.393 5 F C -0.300 175.423 175.800 -0.128 0.000 1.240 5 F CA -1.306 56.617 58.000 -0.128 0.000 1.320 5 F CB 0.817 39.765 39.000 -0.086 0.000 1.965 5 F HN 0.144 nan 8.300 nan 0.000 0.715 6 S N 3.644 119.127 115.700 -0.363 0.000 2.525 6 S HA 0.066 4.539 4.470 0.005 0.000 0.285 6 S C 0.846 175.307 174.600 -0.231 0.000 1.283 6 S CA -0.559 57.485 58.200 -0.259 0.000 1.072 6 S CB 1.315 64.363 63.200 -0.254 0.000 0.867 6 S HN 0.683 nan 8.310 nan 0.000 0.492 7 Q N 1.729 121.485 119.800 -0.073 0.000 2.435 7 Q HA 0.013 4.356 4.340 0.005 0.000 0.207 7 Q C 0.188 176.168 176.000 -0.034 0.000 0.956 7 Q CA 0.592 56.394 55.803 -0.002 0.000 0.917 7 Q CB -0.371 28.383 28.738 0.026 0.000 0.997 7 Q HN 0.778 nan 8.270 nan 0.000 0.497 8 T N 2.073 116.585 114.554 -0.070 0.000 2.779 8 T HA 0.109 4.462 4.350 0.005 0.000 0.296 8 T C 0.226 174.885 174.700 -0.069 0.000 0.938 8 T CA -0.218 61.849 62.100 -0.055 0.000 1.119 8 T CB 1.023 69.862 68.868 -0.049 0.000 0.891 8 T HN 0.010 nan 8.240 nan 0.000 0.526 9 K N 4.919 125.293 120.400 -0.043 0.000 2.336 9 K HA 0.058 4.381 4.320 0.005 0.000 0.290 9 K C 0.210 176.784 176.600 -0.043 0.000 1.067 9 K CA -0.466 55.795 56.287 -0.043 0.000 0.962 9 K CB 0.059 32.546 32.500 -0.020 0.000 1.008 9 K HN 0.696 nan 8.250 nan 0.000 0.467 10 N N 2.324 120.988 118.700 -0.059 0.000 2.362 10 N HA 0.091 4.834 4.740 0.005 0.000 0.299 10 N C -1.206 174.278 175.510 -0.045 0.000 1.170 10 N CA -0.784 52.238 53.050 -0.046 0.000 0.825 10 N CB 1.509 39.967 38.487 -0.048 0.000 1.299 10 N HN 0.332 nan 8.380 nan 0.000 0.502 11 D N 0.438 120.818 120.400 -0.032 0.000 2.422 11 D HA 0.095 4.738 4.640 0.005 0.000 0.227 11 D C 0.625 176.902 176.300 -0.037 0.000 1.190 11 D CA -0.009 53.971 54.000 -0.033 0.000 0.905 11 D CB 0.524 41.309 40.800 -0.024 0.000 1.034 11 D HN 0.435 nan 8.370 nan 0.000 0.507 12 Q N 2.426 122.196 119.800 -0.050 0.000 2.368 12 Q HA -0.102 4.241 4.340 0.005 0.000 0.210 12 Q C 1.719 177.688 176.000 -0.051 0.000 0.982 12 Q CA 0.786 56.557 55.803 -0.053 0.000 0.884 12 Q CB 0.330 29.026 28.738 -0.070 0.000 0.933 12 Q HN 0.624 nan 8.270 nan 0.000 0.460 13 L N 0.114 121.304 121.223 -0.054 0.000 2.291 13 L HA -0.126 4.217 4.340 0.005 0.000 0.214 13 L C 1.714 178.542 176.870 -0.069 0.000 1.120 13 L CA 1.032 55.829 54.840 -0.071 0.000 0.799 13 L CB -0.038 41.983 42.059 -0.064 0.000 0.925 13 L HN 0.099 nan 8.230 nan 0.000 0.446 14 K N -0.863 119.514 120.400 -0.038 0.000 2.374 14 K HA 0.093 4.416 4.320 0.005 0.000 0.196 14 K C 0.218 176.822 176.600 0.007 0.000 1.023 14 K CA -0.160 56.117 56.287 -0.018 0.000 1.103 14 K CB 0.462 32.957 32.500 -0.007 0.000 0.848 14 K HN 0.124 nan 8.250 nan 0.000 0.528 15 E N 2.180 122.384 120.200 0.006 0.000 2.390 15 E HA 0.118 4.471 4.350 0.005 0.000 0.261 15 E C -2.280 174.358 176.600 0.063 0.000 1.076 15 E CA -1.886 54.535 56.400 0.036 0.000 0.905 15 E CB 0.432 30.143 29.700 0.020 0.000 0.984 15 E HN 0.035 nan 8.360 nan 0.000 0.427 16 P HA 0.167 nan 4.420 nan 0.000 0.278 16 P C 0.625 177.987 177.300 0.103 0.000 1.258 16 P CA -0.291 62.901 63.100 0.154 0.000 0.811 16 P CB 0.889 32.707 31.700 0.197 0.000 1.063 17 M N -0.292 119.370 119.600 0.103 0.000 2.080 17 M HA -0.092 4.391 4.480 0.005 0.000 0.260 17 M C 0.274 176.275 176.300 -0.499 0.000 1.068 17 M CA 2.209 57.388 55.300 -0.202 0.000 1.109 17 M CB -0.398 32.047 32.600 -0.259 0.000 1.342 17 M HN 0.265 nan 8.290 nan 0.000 0.405 18 F N -2.240 117.726 119.950 0.027 0.000 2.561 18 F HA 0.357 4.887 4.527 0.004 0.000 0.321 18 F C 0.049 175.823 175.800 -0.044 0.000 1.065 18 F CA -1.030 56.859 58.000 -0.185 0.000 0.934 18 F CB 1.061 39.788 39.000 -0.455 0.000 1.215 18 F HN 0.016 nan 8.300 nan 0.000 0.471 19 F N -0.941 119.206 119.950 0.327 0.000 2.794 19 F HA -0.192 4.337 4.527 0.004 0.000 0.335 19 F C 1.145 177.139 175.800 0.323 0.000 0.653 19 F CA 0.394 58.559 58.000 0.276 0.000 1.266 19 F CB -1.877 37.154 39.000 0.051 0.000 1.666 19 F HN 0.605 nan 8.300 nan 0.000 0.314 20 G N -0.524 108.479 108.800 0.337 0.000 2.504 20 G HA2 0.354 4.317 3.960 0.005 0.000 0.257 20 G HA3 0.354 4.317 3.960 0.005 0.000 0.257 20 G C -0.253 174.780 174.900 0.222 0.000 1.451 20 G CA -0.176 45.073 45.100 0.249 0.000 1.059 20 G HN 0.312 nan 8.290 nan 0.000 0.550 21 Q N 0.345 120.220 119.800 0.125 0.000 2.289 21 Q HA 0.181 4.524 4.340 0.005 0.000 0.273 21 Q C -2.197 173.823 176.000 0.034 0.000 1.029 21 Q CA -1.298 54.544 55.803 0.065 0.000 0.896 21 Q CB 0.623 29.364 28.738 0.004 0.000 1.182 21 Q HN 0.060 nan 8.270 nan 0.000 0.385 22 P HA -0.110 nan 4.420 nan 0.000 0.265 22 P C -1.021 176.220 177.300 -0.099 0.000 1.187 22 P CA 0.002 63.096 63.100 -0.011 0.000 0.766 22 P CB 0.472 32.090 31.700 -0.137 0.000 0.820 23 V N 3.691 123.560 119.914 -0.074 0.000 2.585 23 V HA -0.053 4.069 4.120 0.005 0.000 0.296 23 V C 1.371 177.324 176.094 -0.236 0.000 1.035 23 V CA 0.605 62.829 62.300 -0.127 0.000 1.084 23 V CB 0.208 31.987 31.823 -0.073 0.000 0.953 23 V HN 0.689 nan 8.190 nan 0.000 0.483 24 N N 4.373 122.844 118.700 -0.382 0.000 2.433 24 N HA 0.049 4.792 4.740 0.005 0.000 0.213 24 N C 0.202 175.489 175.510 -0.371 0.000 1.032 24 N CA 0.014 52.578 53.050 -0.811 0.000 1.047 24 N CB -0.343 37.331 38.487 -1.355 0.000 1.293 24 N HN 0.369 nan 8.380 nan 0.000 0.524 25 V N 0.945 120.727 119.914 -0.220 0.000 2.555 25 V HA 0.521 4.644 4.120 0.005 0.000 0.286 25 V C 0.131 176.178 176.094 -0.079 0.000 1.044 25 V CA -0.799 61.504 62.300 0.006 0.000 1.026 25 V CB 0.575 32.403 31.823 0.008 0.000 0.981 25 V HN 0.580 nan 8.190 nan 0.000 0.480 26 A N 7.183 129.965 122.820 -0.062 0.000 2.478 26 A HA 0.602 4.925 4.320 0.005 0.000 0.327 26 A C 0.380 177.714 177.584 -0.416 0.000 1.431 26 A CA -0.619 51.288 52.037 -0.218 0.000 1.014 26 A CB -0.134 18.841 19.000 -0.042 0.000 1.143 26 A HN 0.912 nan 8.150 nan 0.000 0.532 27 R N 0.978 121.146 120.500 -0.554 0.000 2.711 27 R HA 0.677 5.020 4.340 0.005 0.000 0.284 27 R C -1.415 174.456 176.300 -0.716 0.000 0.968 27 R CA -0.693 55.125 56.100 -0.470 0.000 0.924 27 R CB 0.856 31.040 30.300 -0.193 0.000 1.162 27 R HN 0.409 nan 8.270 nan 0.000 0.465 28 Y N 0.263 120.579 120.300 0.026 0.000 2.707 28 Y HA 0.110 4.663 4.550 0.006 0.000 0.249 28 Y C 0.625 176.537 175.900 0.020 0.000 1.166 28 Y CA -0.613 57.505 58.100 0.030 0.000 1.184 28 Y CB 0.600 39.081 38.460 0.035 0.000 1.240 28 Y HN 0.760 nan 8.280 nan 0.000 0.547 29 D N 0.250 120.702 120.400 0.086 0.000 2.347 29 D HA -0.053 4.590 4.640 0.005 0.000 0.213 29 D C 0.400 176.721 176.300 0.036 0.000 0.985 29 D CA 0.464 54.499 54.000 0.059 0.000 0.879 29 D CB 0.330 41.149 40.800 0.032 0.000 0.919 29 D HN 0.566 nan 8.370 nan 0.000 0.526 30 Q N -0.268 119.547 119.800 0.024 0.000 2.462 30 Q HA 0.408 4.751 4.340 0.005 0.000 0.285 30 Q C -1.564 174.444 176.000 0.013 0.000 1.035 30 Q CA -1.026 54.782 55.803 0.009 0.000 0.799 30 Q CB 1.936 30.667 28.738 -0.012 0.000 1.452 30 Q HN 0.020 nan 8.270 nan 0.000 0.404 31 Q N 0.722 120.527 119.800 0.007 0.000 2.426 31 Q HA 0.283 4.626 4.340 0.005 0.000 0.278 31 Q C -0.898 175.077 176.000 -0.043 0.000 1.007 31 Q CA -0.839 54.974 55.803 0.017 0.000 0.850 31 Q CB 1.804 30.593 28.738 0.085 0.000 1.427 31 Q HN 0.882 nan 8.270 nan 0.000 0.391 32 K N 0.841 121.180 120.400 -0.102 0.000 2.062 32 K HA 0.004 4.327 4.320 0.005 0.000 0.205 32 K C -0.487 175.844 176.600 -0.449 0.000 1.051 32 K CA 1.230 57.317 56.287 -0.334 0.000 0.941 32 K CB 0.297 32.513 32.500 -0.473 0.000 0.719 32 K HN 0.538 nan 8.250 nan 0.000 0.440 33 Y N 1.405 121.766 120.300 0.102 0.000 2.426 33 Y HA 0.116 4.668 4.550 0.004 0.000 0.325 33 Y C -0.129 175.767 175.900 -0.008 0.000 0.989 33 Y CA -1.620 56.510 58.100 0.049 0.000 1.284 33 Y CB 1.297 39.825 38.460 0.114 0.000 1.104 33 Y HN 0.188 nan 8.280 nan 0.000 0.481 34 D N 0.294 120.733 120.400 0.065 0.000 2.309 34 D HA -0.211 4.432 4.640 0.005 0.000 0.212 34 D C 1.815 178.045 176.300 -0.116 0.000 0.968 34 D CA 0.916 54.915 54.000 -0.002 0.000 0.882 34 D CB 0.112 40.901 40.800 -0.018 0.000 0.918 34 D HN 0.488 nan 8.370 nan 0.000 0.503 35 I N -0.255 120.155 120.570 -0.265 0.000 2.264 35 I HA -0.218 3.955 4.170 0.005 0.000 0.248 35 I C 1.484 177.245 176.117 -0.593 0.000 1.111 35 I CA 1.203 62.182 61.300 -0.534 0.000 1.382 35 I CB -0.350 37.138 38.000 -0.854 0.000 1.060 35 I HN -0.092 nan 8.210 nan 0.000 0.418 36 F N 0.677 120.527 119.950 -0.167 0.000 2.186 36 F HA -0.100 4.429 4.527 0.004 0.000 0.299 36 F C 2.498 178.210 175.800 -0.146 0.000 1.090 36 F CA 1.385 59.252 58.000 -0.222 0.000 1.307 36 F CB -1.088 37.910 39.000 -0.004 0.000 1.019 36 F HN 0.161 nan 8.300 nan 0.000 0.489 37 E N 1.092 121.348 120.200 0.093 0.000 2.072 37 E HA -0.176 4.177 4.350 0.005 0.000 0.191 37 E C 1.902 178.479 176.600 -0.039 0.000 0.985 37 E CA 1.560 58.006 56.400 0.078 0.000 0.801 37 E CB -0.233 29.522 29.700 0.091 0.000 0.750 37 E HN 0.277 nan 8.360 nan 0.000 0.452 38 K N -0.045 120.281 120.400 -0.123 0.000 2.057 38 K HA -0.079 4.244 4.320 0.005 0.000 0.207 38 K C 2.262 178.725 176.600 -0.229 0.000 1.049 38 K CA 1.461 57.649 56.287 -0.166 0.000 0.931 38 K CB -0.236 32.145 32.500 -0.198 0.000 0.714 38 K HN 0.198 nan 8.250 nan 0.000 0.440 39 L N 0.773 121.767 121.223 -0.382 0.000 2.083 39 L HA -0.173 4.170 4.340 0.005 0.000 0.209 39 L C 2.332 179.009 176.870 -0.322 0.000 1.083 39 L CA 1.062 55.544 54.840 -0.598 0.000 0.752 39 L CB -0.437 40.810 42.059 -1.352 0.000 0.899 39 L HN 0.176 nan 8.230 nan 0.000 0.433 40 I N -0.243 120.287 120.570 -0.067 0.000 2.179 40 I HA -0.275 3.898 4.170 0.005 0.000 0.242 40 I C 2.466 178.644 176.117 0.101 0.000 1.088 40 I CA 1.360 62.812 61.300 0.253 0.000 1.357 40 I CB -0.314 37.819 38.000 0.222 0.000 1.051 40 I HN 0.261 nan 8.210 nan 0.000 0.409 41 E N 0.781 120.973 120.200 -0.013 0.000 2.058 41 E HA -0.302 4.051 4.350 0.005 0.000 0.194 41 E C 2.149 178.680 176.600 -0.115 0.000 0.997 41 E CA 1.488 57.855 56.400 -0.056 0.000 0.801 41 E CB -0.067 29.590 29.700 -0.072 0.000 0.746 41 E HN 0.295 nan 8.360 nan 0.000 0.450 42 K N 0.748 121.034 120.400 -0.189 0.000 2.057 42 K HA -0.232 4.091 4.320 0.005 0.000 0.206 42 K C 2.247 178.526 176.600 -0.535 0.000 1.050 42 K CA 1.406 57.434 56.287 -0.432 0.000 0.935 42 K CB 0.029 32.297 32.500 -0.387 0.000 0.715 42 K HN -0.105 nan 8.250 nan 0.000 0.439 43 Q N 0.671 120.432 119.800 -0.064 0.000 2.124 43 Q HA -0.078 4.265 4.340 0.005 0.000 0.202 43 Q C 1.790 177.945 176.000 0.258 0.000 0.977 43 Q CA 1.577 57.530 55.803 0.250 0.000 0.850 43 Q CB -0.154 28.941 28.738 0.595 0.000 0.901 43 Q HN 0.402 nan 8.270 nan 0.000 0.429 44 L N 0.078 121.404 121.223 0.171 0.000 2.093 44 L HA -0.130 4.213 4.340 0.005 0.000 0.208 44 L C 2.389 179.364 176.870 0.175 0.000 1.085 44 L CA 1.357 56.306 54.840 0.182 0.000 0.755 44 L CB -0.654 41.450 42.059 0.074 0.000 0.904 44 L HN 0.351 nan 8.230 nan 0.000 0.435 45 S N -0.786 114.932 115.700 0.031 0.000 2.481 45 S HA -0.072 4.401 4.470 0.005 0.000 0.231 45 S C 1.482 176.250 174.600 0.280 0.000 0.996 45 S CA 0.538 58.773 58.200 0.057 0.000 0.942 45 S CB -0.327 62.814 63.200 -0.098 0.000 0.768 45 S HN 0.277 nan 8.310 nan 0.000 0.520 46 F N 0.930 121.044 119.950 0.274 0.000 2.727 46 F HA 0.452 4.982 4.527 0.005 0.000 0.302 46 F C 0.564 176.629 175.800 0.441 0.000 1.097 46 F CA -2.610 55.573 58.000 0.304 0.000 1.330 46 F CB -1.153 38.022 39.000 0.292 0.000 1.084 46 F HN 0.177 nan 8.300 nan 0.000 0.578 47 F N 3.786 124.005 119.950 0.447 0.000 2.579 47 F HA -0.001 4.528 4.527 0.005 0.000 0.397 47 F C 0.193 176.223 175.800 0.384 0.000 1.027 47 F CA -0.257 57.946 58.000 0.338 0.000 1.217 47 F CB 0.181 39.313 39.000 0.221 0.000 0.986 47 F HN 0.118 nan 8.300 nan 0.000 0.551 48 W N 6.405 127.355 121.300 -0.582 0.000 3.083 48 W HA 0.572 5.234 4.660 0.005 0.000 0.333 48 W C -1.633 174.545 176.519 -0.569 0.000 1.217 48 W CA -1.317 55.792 57.345 -0.394 0.000 1.170 48 W CB 0.900 30.260 29.460 -0.167 0.000 1.437 48 W HN 0.373 nan 8.180 nan 0.000 0.557 49 R N 2.147 122.547 120.500 -0.167 0.000 2.288 49 R HA 0.255 4.598 4.340 0.005 0.000 0.326 49 R C -1.761 174.502 176.300 -0.063 0.000 0.959 49 R CA -1.597 54.350 56.100 -0.255 0.000 0.834 49 R CB 2.257 32.492 30.300 -0.108 0.000 1.157 49 R HN 0.060 nan 8.270 nan 0.000 0.470 50 P HA -0.244 nan 4.420 nan 0.000 0.216 50 P C 0.430 177.539 177.300 -0.317 0.000 1.167 50 P CA 1.500 64.587 63.100 -0.022 0.000 0.914 50 P CB 0.314 31.913 31.700 -0.168 0.000 0.793 51 E N -0.656 119.217 120.200 -0.544 0.000 2.209 51 E HA -0.228 4.125 4.350 0.005 0.000 0.196 51 E C 1.957 178.386 176.600 -0.284 0.000 0.993 51 E CA 0.824 56.767 56.400 -0.761 0.000 0.819 51 E CB -0.415 29.074 29.700 -0.352 0.000 0.745 51 E HN 0.432 nan 8.360 nan 0.000 0.477 52 E N 0.345 120.477 120.200 -0.114 0.000 2.338 52 E HA -0.078 4.275 4.350 0.005 0.000 0.197 52 E C -0.256 176.377 176.600 0.055 0.000 1.007 52 E CA 0.112 56.515 56.400 0.004 0.000 0.849 52 E CB 0.416 30.141 29.700 0.042 0.000 0.774 52 E HN -0.022 nan 8.360 nan 0.000 0.506 53 V N 1.885 121.845 119.914 0.077 0.000 2.498 53 V HA 0.020 4.143 4.120 0.005 0.000 0.279 53 V C -0.132 176.098 176.094 0.226 0.000 1.048 53 V CA -0.423 61.962 62.300 0.143 0.000 0.967 53 V CB 1.341 33.260 31.823 0.161 0.000 0.988 53 V HN 0.063 nan 8.190 nan 0.000 0.473 54 D N 3.706 124.192 120.400 0.143 0.000 2.336 54 D HA 0.272 4.915 4.640 0.005 0.000 0.249 54 D C 0.481 176.834 176.300 0.088 0.000 1.213 54 D CA -0.205 53.867 54.000 0.120 0.000 0.870 54 D CB 1.260 42.105 40.800 0.076 0.000 1.076 54 D HN 0.408 nan 8.370 nan 0.000 0.483 55 V N 1.679 121.625 119.914 0.053 0.000 3.006 55 V HA 0.165 4.288 4.120 0.005 0.000 0.357 55 V C 1.472 177.541 176.094 -0.041 0.000 1.377 55 V CA 0.360 62.647 62.300 -0.022 0.000 1.198 55 V CB -0.369 31.376 31.823 -0.130 0.000 1.216 55 V HN 0.481 nan 8.190 nan 0.000 0.520 56 S N 0.811 116.507 115.700 -0.007 0.000 2.356 56 S HA -0.241 4.232 4.470 0.005 0.000 0.223 56 S C 2.010 176.603 174.600 -0.011 0.000 1.032 56 S CA 1.692 59.888 58.200 -0.007 0.000 1.005 56 S CB -0.599 62.608 63.200 0.012 0.000 0.867 56 S HN 0.635 nan 8.310 nan 0.000 0.449 57 R N 1.143 121.640 120.500 -0.006 0.000 2.115 57 R HA -0.065 4.278 4.340 0.005 0.000 0.230 57 R C 1.514 177.800 176.300 -0.023 0.000 1.111 57 R CA 1.451 57.546 56.100 -0.008 0.000 0.976 57 R CB -0.481 29.820 30.300 0.002 0.000 0.870 57 R HN 0.413 nan 8.270 nan 0.000 0.445 58 D N -0.272 120.104 120.400 -0.039 0.000 2.190 58 D HA -0.216 4.427 4.640 0.005 0.000 0.200 58 D C 1.846 178.109 176.300 -0.062 0.000 0.992 58 D CA 1.167 55.122 54.000 -0.076 0.000 0.854 58 D CB -0.050 40.689 40.800 -0.101 0.000 0.936 58 D HN 0.197 nan 8.370 nan 0.000 0.462 59 R N 0.356 120.832 120.500 -0.040 0.000 2.073 59 R HA -0.098 4.245 4.340 0.005 0.000 0.234 59 R C 2.147 178.461 176.300 0.024 0.000 1.134 59 R CA 1.039 57.138 56.100 -0.002 0.000 0.952 59 R CB -0.263 30.032 30.300 -0.009 0.000 0.850 59 R HN 0.201 nan 8.270 nan 0.000 0.433 60 I N 1.083 121.651 120.570 -0.003 0.000 2.142 60 I HA -0.268 3.905 4.170 0.005 0.000 0.240 60 I C 1.707 177.810 176.117 -0.024 0.000 1.078 60 I CA 1.608 62.902 61.300 -0.011 0.000 1.343 60 I CB -0.491 37.502 38.000 -0.013 0.000 1.046 60 I HN 0.197 nan 8.210 nan 0.000 0.405 61 D N 0.318 120.700 120.400 -0.030 0.000 2.126 61 D HA -0.281 4.362 4.640 0.005 0.000 0.190 61 D C 1.955 178.211 176.300 -0.073 0.000 1.001 61 D CA 1.614 55.584 54.000 -0.050 0.000 0.841 61 D CB -0.510 40.254 40.800 -0.060 0.000 0.949 61 D HN 0.341 nan 8.370 nan 0.000 0.446 62 Y N 1.124 121.294 120.300 -0.217 0.000 2.145 62 Y HA -0.226 4.327 4.550 0.005 0.000 0.286 62 Y C 2.328 178.132 175.900 -0.159 0.000 1.145 62 Y CA 1.626 59.567 58.100 -0.265 0.000 1.148 62 Y CB -0.277 38.003 38.460 -0.300 0.000 0.981 62 Y HN -0.082 nan 8.280 nan 0.000 0.507 63 Q N 0.532 120.256 119.800 -0.127 0.000 2.050 63 Q HA -0.162 4.181 4.340 0.005 0.000 0.202 63 Q C 2.281 178.173 176.000 -0.180 0.000 0.980 63 Q CA 1.771 57.477 55.803 -0.163 0.000 0.840 63 Q CB -0.568 28.142 28.738 -0.047 0.000 0.898 63 Q HN 0.565 nan 8.270 nan 0.000 0.424 64 A N 0.796 123.539 122.820 -0.129 0.000 2.121 64 A HA 0.023 4.346 4.320 0.005 0.000 0.218 64 A C 1.300 178.801 177.584 -0.138 0.000 1.154 64 A CA 0.104 52.076 52.037 -0.108 0.000 0.679 64 A CB -0.451 18.506 19.000 -0.071 0.000 0.795 64 A HN 0.376 nan 8.150 nan 0.000 0.458 65 L N 0.483 121.585 121.223 -0.201 0.000 2.485 65 L HA 0.128 4.471 4.340 0.005 0.000 0.275 65 L C -2.190 174.541 176.870 -0.232 0.000 1.207 65 L CA -1.684 53.031 54.840 -0.210 0.000 0.855 65 L CB 0.250 42.143 42.059 -0.277 0.000 1.114 65 L HN 0.062 nan 8.230 nan 0.000 0.485 66 P HA -0.016 nan 4.420 nan 0.000 0.268 66 P C 0.227 177.349 177.300 -0.297 0.000 1.205 66 P CA -0.084 62.858 63.100 -0.264 0.000 0.771 66 P CB 0.700 32.169 31.700 -0.384 0.000 0.858 67 E N 2.319 122.404 120.200 -0.191 0.000 2.097 67 E HA -0.277 4.076 4.350 0.005 0.000 0.196 67 E C 1.536 178.103 176.600 -0.055 0.000 1.000 67 E CA 2.032 58.363 56.400 -0.115 0.000 0.804 67 E CB -0.616 29.058 29.700 -0.042 0.000 0.740 67 E HN 0.651 nan 8.360 nan 0.000 0.454 68 H N -1.346 117.728 119.070 0.007 0.000 2.495 68 H HA 0.183 4.741 4.556 0.005 0.000 0.287 68 H C 1.666 177.070 175.328 0.126 0.000 1.033 68 H CA 1.309 57.377 56.048 0.033 0.000 1.307 68 H CB -0.214 29.546 29.762 -0.004 0.000 1.401 68 H HN 0.220 nan 8.280 nan 0.000 0.555 69 E N 0.734 120.772 120.200 -0.270 0.000 2.216 69 E HA -0.054 4.299 4.350 0.005 0.000 0.192 69 E C 1.731 178.457 176.600 0.210 0.000 0.988 69 E CA 0.334 56.780 56.400 0.075 0.000 0.834 69 E CB 0.144 29.835 29.700 -0.015 0.000 0.772 69 E HN 0.517 nan 8.360 nan 0.000 0.479 70 K N 0.128 120.540 120.400 0.021 0.000 2.025 70 K HA -0.166 4.157 4.320 0.005 0.000 0.207 70 K C 2.274 179.026 176.600 0.253 0.000 1.049 70 K CA 1.089 57.398 56.287 0.037 0.000 0.933 70 K CB -0.268 32.090 32.500 -0.237 0.000 0.714 70 K HN 0.224 nan 8.250 nan 0.000 0.438 71 H N 1.471 120.595 119.070 0.089 0.000 2.319 71 H HA -0.119 4.440 4.556 0.005 0.000 0.299 71 H C 1.988 177.333 175.328 0.028 0.000 1.092 71 H CA 1.747 57.819 56.048 0.039 0.000 1.302 71 H CB -0.094 29.649 29.762 -0.033 0.000 1.373 71 H HN 0.123 nan 8.280 nan 0.000 0.497 72 I N -0.094 120.616 120.570 0.233 0.000 2.127 72 I HA -0.298 3.875 4.170 0.005 0.000 0.241 72 I C 2.606 178.825 176.117 0.169 0.000 1.075 72 I CA 1.506 62.909 61.300 0.173 0.000 1.334 72 I CB -0.604 37.619 38.000 0.372 0.000 1.040 72 I HN 0.145 nan 8.210 nan 0.000 0.405 73 F N 1.347 121.372 119.950 0.125 0.000 2.069 73 F HA -0.266 4.264 4.527 0.005 0.000 0.298 73 F C 2.356 178.088 175.800 -0.114 0.000 1.113 73 F CA 1.762 59.696 58.000 -0.109 0.000 1.214 73 F CB -0.271 38.469 39.000 -0.434 0.000 0.978 73 F HN -0.082 nan 8.300 nan 0.000 0.474 74 I N -0.741 119.830 120.570 0.003 0.000 2.315 74 I HA -0.301 3.872 4.170 0.005 0.000 0.248 74 I C 2.317 178.314 176.117 -0.201 0.000 1.117 74 I CA 1.501 62.714 61.300 -0.145 0.000 1.404 74 I CB -0.331 37.688 38.000 0.032 0.000 1.071 74 I HN 0.133 nan 8.210 nan 0.000 0.419 75 S N 0.822 116.402 115.700 -0.200 0.000 2.370 75 S HA -0.240 4.233 4.470 0.005 0.000 0.226 75 S C 1.700 176.384 174.600 0.141 0.000 1.033 75 S CA 1.928 60.086 58.200 -0.071 0.000 1.011 75 S CB -0.562 62.419 63.200 -0.365 0.000 0.852 75 S HN 0.532 nan 8.310 nan 0.000 0.457 76 N N 1.256 119.967 118.700 0.018 0.000 2.142 76 N HA -0.055 4.688 4.740 0.005 0.000 0.186 76 N C 1.636 177.010 175.510 -0.228 0.000 1.023 76 N CA 0.790 53.826 53.050 -0.023 0.000 0.852 76 N CB -0.429 38.015 38.487 -0.072 0.000 0.998 76 N HN 0.257 nan 8.380 nan 0.000 0.424 77 L N 0.962 121.931 121.223 -0.423 0.000 2.083 77 L HA -0.013 4.330 4.340 0.005 0.000 0.209 77 L C 1.829 178.428 176.870 -0.452 0.000 1.083 77 L CA 1.713 56.228 54.840 -0.542 0.000 0.752 77 L CB -0.501 41.175 42.059 -0.638 0.000 0.899 77 L HN 0.094 nan 8.230 nan 0.000 0.433 78 K N -1.826 118.412 120.400 -0.269 0.000 2.097 78 K HA -0.221 4.102 4.320 0.005 0.000 0.206 78 K C 2.113 178.633 176.600 -0.134 0.000 1.049 78 K CA 1.668 57.849 56.287 -0.176 0.000 0.933 78 K CB -0.385 32.079 32.500 -0.059 0.000 0.717 78 K HN 0.337 nan 8.250 nan 0.000 0.442 79 Y N 2.310 122.445 120.300 -0.276 0.000 2.200 79 Y HA -0.201 4.352 4.550 0.005 0.000 0.290 79 Y C 2.083 177.785 175.900 -0.330 0.000 1.137 79 Y CA 1.474 59.369 58.100 -0.341 0.000 1.163 79 Y CB -0.116 37.998 38.460 -0.577 0.000 0.988 79 Y HN 0.073 nan 8.280 nan 0.000 0.518 80 Q N -0.942 118.617 119.800 -0.403 0.000 2.096 80 Q HA -0.191 4.152 4.340 0.005 0.000 0.204 80 Q C 2.094 177.745 176.000 -0.582 0.000 0.982 80 Q CA 2.317 57.800 55.803 -0.534 0.000 0.850 80 Q CB -0.421 27.904 28.738 -0.687 0.000 0.901 80 Q HN 0.400 nan 8.270 nan 0.000 0.422 81 T N 1.638 115.779 114.554 -0.688 0.000 2.759 81 T HA -0.149 4.204 4.350 0.005 0.000 0.269 81 T C 1.790 176.446 174.700 -0.074 0.000 1.042 81 T CA 1.039 62.973 62.100 -0.277 0.000 1.140 81 T CB -0.215 68.577 68.868 -0.127 0.000 0.864 81 T HN 0.235 nan 8.240 nan 0.000 0.455 82 L N 0.471 121.590 121.223 -0.173 0.000 2.027 82 L HA 0.025 4.368 4.340 0.005 0.000 0.206 82 L C 2.227 178.993 176.870 -0.173 0.000 1.074 82 L CA 1.306 56.060 54.840 -0.143 0.000 0.745 82 L CB -0.333 41.626 42.059 -0.167 0.000 0.898 82 L HN 0.223 nan 8.230 nan 0.000 0.433 83 L N -0.368 120.670 121.223 -0.310 0.000 2.012 83 L HA -0.254 4.089 4.340 0.005 0.000 0.210 83 L C 2.212 179.061 176.870 -0.034 0.000 1.073 83 L CA 1.543 56.249 54.840 -0.223 0.000 0.748 83 L CB -0.870 41.002 42.059 -0.312 0.000 0.891 83 L HN 0.355 nan 8.230 nan 0.000 0.431 84 D N -0.678 119.763 120.400 0.069 0.000 2.224 84 D HA -0.099 4.544 4.640 0.005 0.000 0.205 84 D C 2.344 178.673 176.300 0.049 0.000 0.965 84 D CA 0.922 55.013 54.000 0.151 0.000 0.852 84 D CB 0.237 41.262 40.800 0.375 0.000 0.947 84 D HN 0.203 nan 8.370 nan 0.000 0.494 85 S N 0.533 116.250 115.700 0.029 0.000 2.368 85 S HA -0.068 4.405 4.470 0.005 0.000 0.225 85 S C 2.179 176.735 174.600 -0.073 0.000 1.030 85 S CA 0.508 58.698 58.200 -0.017 0.000 0.999 85 S CB 0.041 63.236 63.200 -0.009 0.000 0.844 85 S HN 0.270 nan 8.310 nan 0.000 0.459 86 I N 1.335 121.860 120.570 -0.075 0.000 2.252 86 I HA -0.139 4.034 4.170 0.005 0.000 0.245 86 I C 2.406 178.409 176.117 -0.189 0.000 1.102 86 I CA 0.928 62.159 61.300 -0.114 0.000 1.385 86 I CB -0.289 37.684 38.000 -0.044 0.000 1.064 86 I HN 0.217 nan 8.210 nan 0.000 0.414 87 Q N 0.612 120.339 119.800 -0.122 0.000 2.369 87 Q HA -0.055 4.288 4.340 0.005 0.000 0.206 87 Q C 2.182 178.003 176.000 -0.299 0.000 0.963 87 Q CA 1.244 56.937 55.803 -0.182 0.000 0.894 87 Q CB -0.370 28.361 28.738 -0.011 0.000 0.965 87 Q HN 0.595 nan 8.270 nan 0.000 0.475 88 G N 1.554 110.219 108.800 -0.225 0.000 2.403 88 G HA2 -0.233 3.730 3.960 0.005 0.000 0.216 88 G HA3 -0.233 3.730 3.960 0.005 0.000 0.216 88 G C 1.583 176.322 174.900 -0.268 0.000 1.154 88 G CA 0.687 45.644 45.100 -0.239 0.000 0.784 88 G HN 0.419 nan 8.290 nan 0.000 0.538 89 R N -0.411 119.928 120.500 -0.267 0.000 2.123 89 R HA 0.265 4.608 4.340 0.005 0.000 0.209 89 R C 2.370 178.452 176.300 -0.364 0.000 1.078 89 R CA 1.106 57.045 56.100 -0.267 0.000 1.028 89 R CB -0.572 29.602 30.300 -0.209 0.000 0.939 89 R HN 0.112 nan 8.270 nan 0.000 0.463 90 S N 2.158 117.550 115.700 -0.512 0.000 2.359 90 S HA -0.038 4.435 4.470 0.005 0.000 0.224 90 S C -0.951 173.255 174.600 -0.658 0.000 1.035 90 S CA 1.537 59.262 58.200 -0.791 0.000 1.018 90 S CB -0.915 61.327 63.200 -1.597 0.000 0.876 90 S HN 0.277 nan 8.310 nan 0.000 0.448 91 P HA -0.048 nan 4.420 nan 0.000 0.216 91 P C 1.062 178.154 177.300 -0.346 0.000 1.150 91 P CA 0.993 63.763 63.100 -0.550 0.000 0.837 91 P CB -0.066 31.008 31.700 -1.043 0.000 0.786 92 N N -1.176 117.327 118.700 -0.329 0.000 2.207 92 N HA -0.058 4.685 4.740 0.005 0.000 0.182 92 N C 1.679 177.091 175.510 -0.164 0.000 1.020 92 N CA 0.945 53.871 53.050 -0.208 0.000 0.858 92 N CB -0.870 37.506 38.487 -0.184 0.000 0.991 92 N HN 0.007 nan 8.380 nan 0.000 0.427 93 V N 1.063 120.860 119.914 -0.195 0.000 2.488 93 V HA -0.022 4.101 4.120 0.005 0.000 0.246 93 V C 2.209 178.238 176.094 -0.108 0.000 1.046 93 V CA 1.675 63.885 62.300 -0.150 0.000 1.053 93 V CB -0.595 31.131 31.823 -0.162 0.000 0.679 93 V HN 0.264 nan 8.190 nan 0.000 0.458 94 A N -0.730 122.023 122.820 -0.111 0.000 1.956 94 A HA 0.172 4.495 4.320 0.005 0.000 0.212 94 A C 2.066 179.662 177.584 0.019 0.000 1.188 94 A CA 0.837 52.871 52.037 -0.005 0.000 0.675 94 A CB -0.107 18.963 19.000 0.117 0.000 0.845 94 A HN 0.458 nan 8.150 nan 0.000 0.455 95 L N -1.013 120.213 121.223 0.004 0.000 2.316 95 L HA 0.139 4.482 4.340 0.005 0.000 0.207 95 L C 2.326 179.248 176.870 0.087 0.000 1.070 95 L CA 0.173 55.061 54.840 0.079 0.000 0.820 95 L CB -0.545 41.597 42.059 0.140 0.000 0.992 95 L HN 0.257 nan 8.230 nan 0.000 0.466 96 L N 0.836 122.068 121.223 0.015 0.000 2.021 96 L HA -0.205 4.138 4.340 0.005 0.000 0.215 96 L C -0.220 176.680 176.870 0.051 0.000 1.074 96 L CA 1.937 56.789 54.840 0.020 0.000 0.760 96 L CB -1.523 40.522 42.059 -0.022 0.000 0.889 96 L HN 0.247 nan 8.230 nan 0.000 0.433 97 P HA -0.116 nan 4.420 nan 0.000 0.228 97 P C 1.281 178.733 177.300 0.253 0.000 1.151 97 P CA 1.194 64.262 63.100 -0.052 0.000 0.770 97 P CB 0.119 31.741 31.700 -0.131 0.000 0.786 98 L N -2.461 118.872 121.223 0.183 0.000 2.766 98 L HA 0.241 4.584 4.340 0.005 0.000 0.242 98 L C 0.803 177.738 176.870 0.110 0.000 1.136 98 L CA -0.288 54.627 54.840 0.125 0.000 0.933 98 L CB 0.080 42.038 42.059 -0.168 0.000 1.241 98 L HN -0.137 nan 8.230 nan 0.000 0.522 99 I N 0.303 120.934 120.570 0.103 0.000 2.474 99 I HA 0.011 4.184 4.170 0.005 0.000 0.287 99 I C 0.895 176.995 176.117 -0.028 0.000 1.048 99 I CA 0.308 61.559 61.300 -0.080 0.000 1.383 99 I CB 1.390 39.323 38.000 -0.112 0.000 1.412 99 I HN 0.088 nan 8.210 nan 0.000 0.531 100 S N 5.905 121.553 115.700 -0.087 0.000 2.730 100 S HA 0.390 4.863 4.470 0.005 0.000 0.244 100 S C 0.005 174.578 174.600 -0.046 0.000 1.022 100 S CA -0.518 57.670 58.200 -0.019 0.000 1.014 100 S CB -0.429 62.799 63.200 0.047 0.000 0.963 100 S HN 0.563 nan 8.310 nan 0.000 0.540 101 I N -2.146 118.376 120.570 -0.081 0.000 2.533 101 I HA 0.536 4.709 4.170 0.005 0.000 0.290 101 I C -2.339 173.746 176.117 -0.052 0.000 1.056 101 I CA -2.810 58.456 61.300 -0.056 0.000 1.057 101 I CB 2.286 40.273 38.000 -0.022 0.000 1.240 101 I HN -0.278 nan 8.210 nan 0.000 0.423 102 P HA -0.259 nan 4.420 nan 0.000 0.215 102 P C 1.152 178.484 177.300 0.053 0.000 1.157 102 P CA 1.860 64.926 63.100 -0.056 0.000 0.874 102 P CB 0.042 31.634 31.700 -0.180 0.000 0.790 103 E N 0.240 120.503 120.200 0.106 0.000 2.077 103 E HA -0.184 4.169 4.350 0.005 0.000 0.193 103 E C 2.163 178.902 176.600 0.232 0.000 0.989 103 E CA 1.046 57.602 56.400 0.260 0.000 0.800 103 E CB -1.340 28.540 29.700 0.299 0.000 0.746 103 E HN 0.187 nan 8.360 nan 0.000 0.452 104 L N 1.715 122.944 121.223 0.009 0.000 2.109 104 L HA -0.059 4.284 4.340 0.005 0.000 0.207 104 L C 2.480 179.338 176.870 -0.020 0.000 1.086 104 L CA 2.017 56.715 54.840 -0.236 0.000 0.760 104 L CB -0.569 41.147 42.059 -0.572 0.000 0.910 104 L HN 0.186 nan 8.230 nan 0.000 0.437 105 E N -1.058 119.143 120.200 0.002 0.000 2.038 105 E HA -0.235 4.118 4.350 0.005 0.000 0.195 105 E C 1.820 178.485 176.600 0.108 0.000 1.000 105 E CA 2.005 58.428 56.400 0.039 0.000 0.803 105 E CB -0.111 29.612 29.700 0.037 0.000 0.750 105 E HN 0.531 nan 8.360 nan 0.000 0.448 106 T N 0.812 115.485 114.554 0.198 0.000 2.867 106 T HA -0.167 4.186 4.350 0.005 0.000 0.268 106 T C 1.173 176.030 174.700 0.263 0.000 1.057 106 T CA 1.073 63.317 62.100 0.241 0.000 1.136 106 T CB -0.425 68.674 68.868 0.384 0.000 0.874 106 T HN 0.449 nan 8.240 nan 0.000 0.466 107 W N 1.594 122.982 121.300 0.147 0.000 2.355 107 W HA -0.180 4.483 4.660 0.005 0.000 0.309 107 W C 1.760 178.436 176.519 0.262 0.000 1.206 107 W CA 0.583 58.045 57.345 0.195 0.000 1.284 107 W CB -0.349 29.234 29.460 0.205 0.000 1.145 107 W HN 0.021 nan 8.180 nan 0.000 0.502 108 V N 1.609 121.485 119.914 -0.063 0.000 2.332 108 V HA -0.313 3.810 4.120 0.005 0.000 0.248 108 V C 2.189 178.164 176.094 -0.199 0.000 1.055 108 V CA 2.375 64.607 62.300 -0.114 0.000 1.038 108 V CB -0.902 30.915 31.823 -0.010 0.000 0.651 108 V HN 0.196 nan 8.190 nan 0.000 0.450 109 E N -0.388 119.754 120.200 -0.096 0.000 2.150 109 E HA -0.159 4.194 4.350 0.005 0.000 0.193 109 E C 2.265 178.840 176.600 -0.042 0.000 0.985 109 E CA 1.659 58.015 56.400 -0.074 0.000 0.814 109 E CB -0.224 29.465 29.700 -0.018 0.000 0.752 109 E HN 0.585 nan 8.360 nan 0.000 0.466 110 T N 0.590 115.123 114.554 -0.036 0.000 2.812 110 T HA -0.140 4.213 4.350 0.005 0.000 0.264 110 T C 1.231 175.914 174.700 -0.027 0.000 1.042 110 T CA 0.976 63.111 62.100 0.057 0.000 1.140 110 T CB -0.279 68.688 68.868 0.166 0.000 0.870 110 T HN 0.366 nan 8.240 nan 0.000 0.445 111 W N 2.832 123.706 121.300 -0.709 0.000 2.354 111 W HA -0.005 4.658 4.660 0.004 0.000 0.315 111 W C 2.501 178.713 176.519 -0.511 0.000 1.206 111 W CA 0.864 57.677 57.345 -0.888 0.000 1.290 111 W CB -1.178 27.472 29.460 -1.350 0.000 1.152 111 W HN 0.237 nan 8.180 nan 0.000 0.489 112 A N 0.162 122.721 122.820 -0.435 0.000 1.908 112 A HA -0.214 4.109 4.320 0.005 0.000 0.218 112 A C 2.116 179.571 177.584 -0.214 0.000 1.181 112 A CA 1.792 53.556 52.037 -0.455 0.000 0.627 112 A CB -1.633 17.127 19.000 -0.399 0.000 0.818 112 A HN 0.469 nan 8.150 nan 0.000 0.445 113 F N 2.162 121.989 119.950 -0.205 0.000 2.095 113 F HA -0.210 4.320 4.527 0.005 0.000 0.298 113 F C 2.702 178.419 175.800 -0.138 0.000 1.104 113 F CA 2.043 59.962 58.000 -0.135 0.000 1.232 113 F CB -0.568 38.392 39.000 -0.067 0.000 0.987 113 F HN 0.314 nan 8.300 nan 0.000 0.475 114 S N -0.288 115.255 115.700 -0.261 0.000 2.419 114 S HA -0.186 4.287 4.470 0.005 0.000 0.233 114 S C 1.748 175.955 174.600 -0.655 0.000 1.016 114 S CA 1.257 59.229 58.200 -0.379 0.000 0.974 114 S CB -0.660 62.606 63.200 0.109 0.000 0.786 114 S HN 0.546 nan 8.310 nan 0.000 0.492 115 E N 1.620 121.539 120.200 -0.468 0.000 2.152 115 E HA -0.073 4.280 4.350 0.005 0.000 0.192 115 E C 2.441 178.834 176.600 -0.344 0.000 0.983 115 E CA 1.593 57.741 56.400 -0.420 0.000 0.818 115 E CB -0.925 28.644 29.700 -0.218 0.000 0.758 115 E HN 0.933 nan 8.360 nan 0.000 0.467 116 T N -0.661 113.662 114.554 -0.386 0.000 2.995 116 T HA -0.024 4.329 4.350 0.005 0.000 0.269 116 T C 1.874 176.339 174.700 -0.393 0.000 1.091 116 T CA 0.295 62.207 62.100 -0.314 0.000 1.128 116 T CB -0.031 68.683 68.868 -0.258 0.000 0.891 116 T HN -0.059 nan 8.240 nan 0.000 0.492 117 I N 1.607 121.819 120.570 -0.596 0.000 2.353 117 I HA -0.038 4.135 4.170 0.005 0.000 0.248 117 I C 2.414 178.259 176.117 -0.453 0.000 1.119 117 I CA 1.202 62.106 61.300 -0.660 0.000 1.417 117 I CB -1.344 36.074 38.000 -0.970 0.000 1.078 117 I HN 0.476 nan 8.210 nan 0.000 0.421 118 H N 0.003 118.826 119.070 -0.411 0.000 2.321 118 H HA -0.101 4.458 4.556 0.005 0.000 0.300 118 H C 2.491 177.444 175.328 -0.625 0.000 1.087 118 H CA 1.327 57.140 56.048 -0.392 0.000 1.319 118 H CB 0.160 29.847 29.762 -0.125 0.000 1.379 118 H HN 0.214 nan 8.280 nan 0.000 0.501 119 S N 0.490 116.097 115.700 -0.154 0.000 2.370 119 S HA -0.134 4.339 4.470 0.005 0.000 0.226 119 S C 2.051 176.619 174.600 -0.053 0.000 1.033 119 S CA 1.023 59.225 58.200 0.004 0.000 1.011 119 S CB -0.105 63.110 63.200 0.025 0.000 0.852 119 S HN 0.384 nan 8.310 nan 0.000 0.457 120 R N 1.215 121.624 120.500 -0.153 0.000 2.120 120 R HA -0.061 4.282 4.340 0.005 0.000 0.234 120 R C 2.719 178.971 176.300 -0.080 0.000 1.123 120 R CA 1.500 57.531 56.100 -0.115 0.000 0.975 120 R CB -0.471 29.714 30.300 -0.192 0.000 0.866 120 R HN 0.554 nan 8.270 nan 0.000 0.446 121 S N 0.257 115.837 115.700 -0.199 0.000 2.402 121 S HA -0.094 4.379 4.470 0.005 0.000 0.229 121 S C 1.706 176.317 174.600 0.018 0.000 1.021 121 S CA 0.766 58.918 58.200 -0.080 0.000 0.974 121 S CB -0.302 62.865 63.200 -0.055 0.000 0.800 121 S HN 0.136 nan 8.310 nan 0.000 0.484 122 F N 2.511 122.545 119.950 0.140 0.000 2.206 122 F HA 0.096 4.626 4.527 0.005 0.000 0.298 122 F C 2.897 178.788 175.800 0.152 0.000 1.090 122 F CA 0.813 58.878 58.000 0.108 0.000 1.323 122 F CB -1.615 37.441 39.000 0.092 0.000 1.028 122 F HN 0.186 nan 8.300 nan 0.000 0.492 123 T N -1.460 113.325 114.554 0.385 0.000 2.746 123 T HA -0.253 4.100 4.350 0.005 0.000 0.267 123 T C 1.813 176.677 174.700 0.273 0.000 1.039 123 T CA 1.916 64.259 62.100 0.404 0.000 1.142 123 T CB -0.470 68.557 68.868 0.266 0.000 0.866 123 T HN 0.291 nan 8.240 nan 0.000 0.444 124 H N 1.103 120.244 119.070 0.117 0.000 2.289 124 H HA -0.015 4.544 4.556 0.005 0.000 0.296 124 H C 2.014 177.389 175.328 0.078 0.000 1.091 124 H CA 1.687 57.782 56.048 0.078 0.000 1.274 124 H CB -0.607 29.187 29.762 0.053 0.000 1.364 124 H HN 0.352 nan 8.280 nan 0.000 0.490 125 I N -0.292 120.306 120.570 0.046 0.000 2.142 125 I HA -0.252 3.921 4.170 0.005 0.000 0.240 125 I C 2.418 178.498 176.117 -0.063 0.000 1.078 125 I CA 1.353 62.630 61.300 -0.039 0.000 1.343 125 I CB -0.303 37.755 38.000 0.097 0.000 1.046 125 I HN 0.265 nan 8.210 nan 0.000 0.405 126 I N 1.087 121.646 120.570 -0.017 0.000 2.076 126 I HA -0.352 3.821 4.170 0.005 0.000 0.237 126 I C 2.826 178.898 176.117 -0.074 0.000 1.059 126 I CA 1.889 63.125 61.300 -0.106 0.000 1.317 126 I CB -0.638 37.238 38.000 -0.207 0.000 1.037 126 I HN 0.296 nan 8.210 nan 0.000 0.398 127 R N 1.187 121.695 120.500 0.014 0.000 2.185 127 R HA -0.202 4.141 4.340 0.005 0.000 0.247 127 R C 1.411 177.697 176.300 -0.023 0.000 1.159 127 R CA 1.943 58.062 56.100 0.031 0.000 0.988 127 R CB -0.724 29.630 30.300 0.089 0.000 0.871 127 R HN 0.445 nan 8.270 nan 0.000 0.458 128 N N 0.698 119.348 118.700 -0.083 0.000 2.336 128 N HA 0.074 4.817 4.740 0.005 0.000 0.189 128 N C 1.445 176.897 175.510 -0.096 0.000 1.113 128 N CA 0.966 53.954 53.050 -0.104 0.000 0.858 128 N CB 0.599 38.969 38.487 -0.194 0.000 0.970 128 N HN 0.585 nan 8.380 nan 0.000 0.471 129 I N -3.893 116.605 120.570 -0.119 0.000 4.403 129 I HA 0.287 4.460 4.170 0.005 0.000 0.331 129 I C -0.199 175.879 176.117 -0.065 0.000 1.327 129 I CA -0.058 61.162 61.300 -0.134 0.000 1.175 129 I CB 0.594 38.392 38.000 -0.336 0.000 1.165 129 I HN -0.354 nan 8.210 nan 0.000 0.413 130 V N 2.195 122.070 119.914 -0.065 0.000 2.680 130 V HA 0.363 4.486 4.120 0.005 0.000 0.309 130 V C 0.729 176.829 176.094 0.010 0.000 1.052 130 V CA -0.601 61.699 62.300 -0.000 0.000 0.908 130 V CB 1.662 33.465 31.823 -0.034 0.000 1.001 130 V HN 0.154 nan 8.190 nan 0.000 0.431 131 N N 1.729 120.447 118.700 0.030 0.000 2.381 131 N HA -0.072 4.671 4.740 0.005 0.000 0.182 131 N C 0.060 175.588 175.510 0.030 0.000 1.025 131 N CA 1.211 54.278 53.050 0.028 0.000 0.888 131 N CB 0.275 38.780 38.487 0.030 0.000 0.965 131 N HN 0.827 nan 8.380 nan 0.000 0.438 132 D N -0.694 119.724 120.400 0.029 0.000 2.336 132 D HA 0.180 4.823 4.640 0.005 0.000 0.248 132 D C -1.937 174.383 176.300 0.032 0.000 1.326 132 D CA -1.634 52.390 54.000 0.039 0.000 0.973 132 D CB 1.546 42.370 40.800 0.042 0.000 1.255 132 D HN -0.106 nan 8.370 nan 0.000 0.558 133 P HA -0.141 nan 4.420 nan 0.000 0.223 133 P C 1.309 178.666 177.300 0.095 0.000 1.144 133 P CA 0.493 63.597 63.100 0.007 0.000 0.783 133 P CB 0.424 32.217 31.700 0.155 0.000 0.771 134 S N -0.460 115.345 115.700 0.175 0.000 2.442 134 S HA -0.051 4.422 4.470 0.005 0.000 0.236 134 S C 1.658 176.327 174.600 0.114 0.000 1.007 134 S CA 0.688 59.007 58.200 0.198 0.000 0.965 134 S CB -0.780 62.499 63.200 0.131 0.000 0.773 134 S HN -0.053 nan 8.310 nan 0.000 0.504 135 V N 0.847 120.792 119.914 0.051 0.000 3.461 135 V HA 0.068 4.191 4.120 0.005 0.000 0.267 135 V C 1.844 177.933 176.094 -0.009 0.000 1.186 135 V CA 0.731 63.048 62.300 0.029 0.000 1.154 135 V CB 0.131 31.969 31.823 0.025 0.000 0.802 135 V HN 0.398 nan 8.190 nan 0.000 0.474 136 V N -1.653 118.209 119.914 -0.087 0.000 2.690 136 V HA 0.086 4.209 4.120 0.005 0.000 0.240 136 V C 1.988 177.981 176.094 -0.169 0.000 1.078 136 V CA 0.937 63.117 62.300 -0.199 0.000 1.102 136 V CB -0.439 31.135 31.823 -0.415 0.000 0.800 136 V HN 0.387 nan 8.190 nan 0.000 0.479 137 F N 1.204 121.159 119.950 0.009 0.000 2.134 137 F HA -0.127 4.403 4.527 0.005 0.000 0.299 137 F C 2.331 178.137 175.800 0.010 0.000 1.097 137 F CA 1.437 59.441 58.000 0.006 0.000 1.264 137 F CB -0.664 38.342 39.000 0.009 0.000 1.001 137 F HN 0.189 nan 8.300 nan 0.000 0.479 138 D N -0.061 120.454 120.400 0.192 0.000 2.117 138 D HA -0.203 4.440 4.640 0.005 0.000 0.197 138 D C 1.748 178.099 176.300 0.084 0.000 0.987 138 D CA 1.634 55.704 54.000 0.117 0.000 0.829 138 D CB -0.424 40.430 40.800 0.089 0.000 0.961 138 D HN 0.293 nan 8.370 nan 0.000 0.460 139 D N 0.321 120.763 120.400 0.070 0.000 2.269 139 D HA -0.054 4.589 4.640 0.005 0.000 0.208 139 D C 2.165 178.504 176.300 0.066 0.000 0.963 139 D CA 0.232 54.269 54.000 0.062 0.000 0.864 139 D CB -0.115 40.721 40.800 0.060 0.000 0.936 139 D HN 0.182 nan 8.370 nan 0.000 0.505 140 I N -0.334 120.279 120.570 0.071 0.000 2.264 140 I HA -0.248 3.925 4.170 0.005 0.000 0.248 140 I C 2.062 178.216 176.117 0.061 0.000 1.111 140 I CA 0.678 62.020 61.300 0.069 0.000 1.382 140 I CB -0.110 37.939 38.000 0.081 0.000 1.060 140 I HN 0.018 nan 8.210 nan 0.000 0.418 141 V N 0.276 120.225 119.914 0.058 0.000 2.488 141 V HA -0.166 3.957 4.120 0.005 0.000 0.246 141 V C 2.400 178.514 176.094 0.034 0.000 1.046 141 V CA 2.180 64.504 62.300 0.041 0.000 1.053 141 V CB -0.988 30.857 31.823 0.037 0.000 0.679 141 V HN 0.601 nan 8.190 nan 0.000 0.458 142 T N -3.003 111.573 114.554 0.037 0.000 3.037 142 T HA 0.053 4.406 4.350 0.005 0.000 0.251 142 T C 1.015 175.727 174.700 0.021 0.000 1.079 142 T CA -0.077 62.039 62.100 0.027 0.000 1.067 142 T CB -0.407 68.477 68.868 0.027 0.000 0.948 142 T HN 0.331 nan 8.240 nan 0.000 0.496 143 N N 2.753 121.472 118.700 0.031 0.000 2.418 143 N HA -0.051 4.692 4.740 0.005 0.000 0.277 143 N C 1.024 176.523 175.510 -0.018 0.000 1.317 143 N CA 0.262 53.320 53.050 0.013 0.000 0.922 143 N CB 0.803 39.327 38.487 0.060 0.000 1.194 143 N HN 0.621 nan 8.380 nan 0.000 0.485 144 E N 2.995 123.160 120.200 -0.058 0.000 2.070 144 E HA -0.278 4.075 4.350 0.005 0.000 0.197 144 E C 0.989 177.543 176.600 -0.077 0.000 1.004 144 E CA 1.308 57.671 56.400 -0.062 0.000 0.805 144 E CB 0.200 29.856 29.700 -0.074 0.000 0.744 144 E HN 0.595 nan 8.360 nan 0.000 0.451 145 Q N 0.177 119.860 119.800 -0.195 0.000 2.061 145 Q HA -0.179 4.164 4.340 0.005 0.000 0.204 145 Q C 2.336 178.397 176.000 0.101 0.000 0.984 145 Q CA 1.065 56.776 55.803 -0.153 0.000 0.846 145 Q CB -0.287 28.070 28.738 -0.635 0.000 0.902 145 Q HN 0.441 nan 8.270 nan 0.000 0.421 146 I N 1.242 121.897 120.570 0.142 0.000 2.118 146 I HA -0.304 3.869 4.170 0.005 0.000 0.241 146 I C 2.275 178.457 176.117 0.109 0.000 1.070 146 I CA 1.584 62.987 61.300 0.171 0.000 1.327 146 I CB -1.201 36.898 38.000 0.166 0.000 1.034 146 I HN 0.356 nan 8.210 nan 0.000 0.405 147 Q N 0.105 119.945 119.800 0.067 0.000 2.226 147 Q HA -0.228 4.115 4.340 0.005 0.000 0.204 147 Q C 2.179 178.206 176.000 0.045 0.000 0.975 147 Q CA 1.327 57.159 55.803 0.048 0.000 0.866 147 Q CB -0.155 28.598 28.738 0.024 0.000 0.915 147 Q HN 0.472 nan 8.270 nan 0.000 0.440 148 K N 0.890 121.316 120.400 0.043 0.000 2.137 148 K HA -0.060 4.263 4.320 0.005 0.000 0.202 148 K C 2.147 178.779 176.600 0.053 0.000 1.052 148 K CA 0.440 56.751 56.287 0.040 0.000 0.961 148 K CB 0.149 32.668 32.500 0.030 0.000 0.741 148 K HN -0.011 nan 8.250 nan 0.000 0.452 149 R N -0.060 120.472 120.500 0.053 0.000 2.090 149 R HA 0.005 4.348 4.340 0.005 0.000 0.228 149 R C 1.527 177.860 176.300 0.055 0.000 1.110 149 R CA 1.281 57.365 56.100 -0.025 0.000 0.973 149 R CB -0.060 30.040 30.300 -0.335 0.000 0.869 149 R HN 0.159 nan 8.270 nan 0.000 0.440 150 A N 0.972 123.895 122.820 0.172 0.000 2.275 150 A HA 0.038 4.361 4.320 0.005 0.000 0.212 150 A C 0.286 177.925 177.584 0.093 0.000 1.201 150 A CA -0.285 51.874 52.037 0.203 0.000 0.843 150 A CB -0.094 19.023 19.000 0.194 0.000 0.873 150 A HN 0.280 nan 8.150 nan 0.000 0.492 151 E N 0.376 120.615 120.200 0.065 0.000 2.558 151 E HA 0.205 4.558 4.350 0.005 0.000 0.255 151 E C 1.141 177.751 176.600 0.016 0.000 0.968 151 E CA 1.295 57.713 56.400 0.029 0.000 0.939 151 E CB 0.101 29.813 29.700 0.020 0.000 0.921 151 E HN 0.775 nan 8.360 nan 0.000 0.477 152 G N 4.371 113.158 108.800 -0.021 0.000 2.218 152 G HA2 -0.254 3.709 3.960 0.005 0.000 0.216 152 G HA3 -0.254 3.709 3.960 0.005 0.000 0.216 152 G C 1.053 175.951 174.900 -0.003 0.000 0.994 152 G CA 0.231 45.283 45.100 -0.080 0.000 0.637 152 G HN 0.539 nan 8.290 nan 0.000 0.505 153 I N 1.934 122.542 120.570 0.064 0.000 2.188 153 I HA -0.092 4.081 4.170 0.005 0.000 0.237 153 I C 3.071 179.279 176.117 0.152 0.000 1.073 153 I CA 2.006 63.375 61.300 0.116 0.000 1.359 153 I CB -0.662 37.403 38.000 0.108 0.000 1.083 153 I HN 0.360 nan 8.210 nan 0.000 0.412 154 S N 0.350 116.133 115.700 0.138 0.000 2.419 154 S HA -0.162 4.311 4.470 0.005 0.000 0.235 154 S C 2.048 176.710 174.600 0.105 0.000 1.019 154 S CA 1.556 59.851 58.200 0.158 0.000 0.982 154 S CB -0.641 62.603 63.200 0.073 0.000 0.789 154 S HN 0.335 nan 8.310 nan 0.000 0.490 155 S N 1.159 116.860 115.700 0.001 0.000 2.348 155 S HA -0.039 4.434 4.470 0.005 0.000 0.221 155 S C 1.614 176.171 174.600 -0.071 0.000 1.033 155 S CA 1.450 59.599 58.200 -0.085 0.000 1.010 155 S CB -0.686 62.381 63.200 -0.223 0.000 0.891 155 S HN 0.620 nan 8.310 nan 0.000 0.442 156 Y N 0.552 120.820 120.300 -0.054 0.000 2.097 156 Y HA -0.184 4.369 4.550 0.005 0.000 0.282 156 Y C 2.362 178.223 175.900 -0.064 0.000 1.152 156 Y CA 1.165 59.199 58.100 -0.111 0.000 1.136 156 Y CB -1.055 37.259 38.460 -0.244 0.000 0.975 156 Y HN 0.224 nan 8.280 nan 0.000 0.498 157 Y N 0.438 120.818 120.300 0.132 0.000 2.097 157 Y HA -0.274 4.279 4.550 0.005 0.000 0.282 157 Y C 2.303 178.218 175.900 0.025 0.000 1.152 157 Y CA 1.606 59.733 58.100 0.045 0.000 1.136 157 Y CB -0.910 37.552 38.460 0.003 0.000 0.975 157 Y HN 0.158 nan 8.280 nan 0.000 0.498 158 D N -0.150 120.364 120.400 0.189 0.000 2.123 158 D HA -0.161 4.482 4.640 0.005 0.000 0.196 158 D C 1.948 178.298 176.300 0.083 0.000 0.992 158 D CA 1.547 55.605 54.000 0.097 0.000 0.833 158 D CB -0.392 40.442 40.800 0.058 0.000 0.954 158 D HN 0.503 nan 8.370 nan 0.000 0.455 159 E N -0.056 120.191 120.200 0.078 0.000 2.110 159 E HA -0.138 4.215 4.350 0.005 0.000 0.193 159 E C 2.076 178.732 176.600 0.094 0.000 0.988 159 E CA 0.261 56.705 56.400 0.073 0.000 0.804 159 E CB -0.081 29.649 29.700 0.051 0.000 0.745 159 E HN 0.122 nan 8.360 nan 0.000 0.458 160 L N 1.197 122.483 121.223 0.105 0.000 2.046 160 L HA -0.143 4.200 4.340 0.005 0.000 0.208 160 L C 2.008 178.939 176.870 0.101 0.000 1.077 160 L CA 1.512 56.412 54.840 0.100 0.000 0.747 160 L CB -0.249 41.869 42.059 0.099 0.000 0.896 160 L HN 0.089 nan 8.230 nan 0.000 0.432 161 I N -0.463 120.164 120.570 0.096 0.000 2.179 161 I HA -0.284 3.889 4.170 0.005 0.000 0.242 161 I C 2.562 178.719 176.117 0.067 0.000 1.088 161 I CA 1.673 63.015 61.300 0.070 0.000 1.357 161 I CB -0.415 37.610 38.000 0.042 0.000 1.051 161 I HN 0.438 nan 8.210 nan 0.000 0.409 162 E N 1.140 121.383 120.200 0.071 0.000 2.051 162 E HA -0.255 4.098 4.350 0.005 0.000 0.192 162 E C 2.379 179.076 176.600 0.162 0.000 0.991 162 E CA 1.451 57.894 56.400 0.071 0.000 0.799 162 E CB -0.045 29.717 29.700 0.105 0.000 0.748 162 E HN 0.401 nan 8.360 nan 0.000 0.449 163 M N 0.055 119.774 119.600 0.199 0.000 2.159 163 M HA -0.125 4.358 4.480 0.005 0.000 0.263 163 M C 2.330 178.775 176.300 0.242 0.000 1.063 163 M CA 1.548 56.997 55.300 0.248 0.000 1.110 163 M CB -0.124 32.560 32.600 0.140 0.000 1.374 163 M HN 0.115 nan 8.290 nan 0.000 0.411 164 T N 0.042 114.703 114.554 0.178 0.000 2.746 164 T HA -0.103 4.250 4.350 0.005 0.000 0.267 164 T C 2.006 176.822 174.700 0.194 0.000 1.039 164 T CA 1.700 63.914 62.100 0.190 0.000 1.142 164 T CB -0.158 68.798 68.868 0.147 0.000 0.866 164 T HN 0.341 nan 8.240 nan 0.000 0.444 165 S N 0.307 116.089 115.700 0.136 0.000 2.356 165 S HA -0.093 4.380 4.470 0.005 0.000 0.223 165 S C 1.792 176.439 174.600 0.078 0.000 1.032 165 S CA 1.069 59.314 58.200 0.075 0.000 1.005 165 S CB -0.494 62.659 63.200 -0.079 0.000 0.867 165 S HN 0.490 nan 8.310 nan 0.000 0.449 166 Y N -0.095 120.279 120.300 0.122 0.000 2.207 166 Y HA -0.177 4.376 4.550 0.005 0.000 0.287 166 Y C 2.112 178.101 175.900 0.148 0.000 1.156 166 Y CA 1.001 59.163 58.100 0.105 0.000 1.182 166 Y CB -0.600 37.923 38.460 0.105 0.000 0.979 166 Y HN 0.425 nan 8.280 nan 0.000 0.521 167 W N 0.300 121.687 121.300 0.145 0.000 2.379 167 W HA -0.181 4.482 4.660 0.003 0.000 0.307 167 W C 2.282 178.849 176.519 0.080 0.000 1.200 167 W CA 2.284 59.667 57.345 0.063 0.000 1.297 167 W CB -0.947 28.497 29.460 -0.027 0.000 1.140 167 W HN 0.206 nan 8.180 nan 0.000 0.507 168 H N -0.791 118.286 119.070 0.013 0.000 2.423 168 H HA -0.102 4.457 4.556 0.005 0.000 0.297 168 H C 2.220 177.469 175.328 -0.132 0.000 1.075 168 H CA 1.721 57.657 56.048 -0.187 0.000 1.342 168 H CB -0.105 29.651 29.762 -0.010 0.000 1.395 168 H HN 0.146 nan 8.280 nan 0.000 0.530 169 L N -0.245 121.018 121.223 0.066 0.000 2.102 169 L HA -0.054 4.289 4.340 0.005 0.000 0.202 169 L C 1.721 178.561 176.870 -0.050 0.000 1.076 169 L CA 0.884 55.728 54.840 0.006 0.000 0.761 169 L CB -0.038 42.023 42.059 0.004 0.000 0.921 169 L HN 0.268 nan 8.230 nan 0.000 0.444 170 L N -1.192 119.991 121.223 -0.067 0.000 2.515 170 L HA 0.348 4.691 4.340 0.005 0.000 0.223 170 L C 1.096 177.890 176.870 -0.127 0.000 1.079 170 L CA 0.279 54.972 54.840 -0.245 0.000 0.857 170 L CB -0.347 41.376 42.059 -0.561 0.000 1.050 170 L HN 0.368 nan 8.230 nan 0.000 0.476 171 G N 1.135 109.921 108.800 -0.023 0.000 2.855 171 G HA2 -0.222 3.741 3.960 0.005 0.000 0.352 171 G HA3 -0.222 3.741 3.960 0.005 0.000 0.352 171 G C -0.387 174.712 174.900 0.331 0.000 1.415 171 G CA -0.648 44.478 45.100 0.044 0.000 0.871 171 G HN 0.228 nan 8.290 nan 0.000 0.543 172 E N 0.219 120.621 120.200 0.336 0.000 2.418 172 E HA 0.456 4.809 4.350 0.005 0.000 0.261 172 E C 0.851 177.564 176.600 0.189 0.000 1.070 172 E CA 1.123 57.696 56.400 0.288 0.000 0.931 172 E CB 0.757 30.582 29.700 0.209 0.000 0.954 172 E HN 1.943 nan 8.360 nan 0.000 0.439 173 G N 0.865 109.684 108.800 0.032 0.000 2.343 173 G HA2 -0.094 3.869 3.960 0.005 0.000 0.465 173 G HA3 -0.094 3.869 3.960 0.005 0.000 0.465 173 G C -1.002 173.647 174.900 -0.417 0.000 1.282 173 G CA -0.891 44.074 45.100 -0.223 0.000 0.996 173 G HN 0.401 nan 8.290 nan 0.000 0.521 174 T N 1.444 115.727 114.554 -0.452 0.000 2.770 174 T HA 0.666 5.019 4.350 0.005 0.000 0.297 174 T C -0.117 174.331 174.700 -0.420 0.000 0.997 174 T CA -0.128 61.780 62.100 -0.319 0.000 0.949 174 T CB 0.676 69.448 68.868 -0.161 0.000 0.941 174 T HN 0.626 nan 8.240 nan 0.000 0.457 175 H N 0.555 119.618 119.070 -0.010 0.000 2.693 175 H HA 0.681 5.239 4.556 0.005 0.000 0.348 175 H C 0.084 175.408 175.328 -0.006 0.000 1.222 175 H CA -0.826 55.222 56.048 0.001 0.000 1.270 175 H CB 1.200 30.972 29.762 0.017 0.000 1.798 175 H HN 0.389 nan 8.280 nan 0.000 0.592 176 T N 1.603 116.249 114.554 0.153 0.000 2.809 176 T HA 0.445 4.798 4.350 0.005 0.000 0.284 176 T C -0.966 173.784 174.700 0.084 0.000 0.992 176 T CA -0.693 61.456 62.100 0.082 0.000 0.957 176 T CB 0.626 69.528 68.868 0.056 0.000 0.942 176 T HN 0.217 nan 8.240 nan 0.000 0.439 177 V N 4.517 124.473 119.914 0.069 0.000 2.443 177 V HA 0.393 4.516 4.120 0.005 0.000 0.293 177 V C 0.048 176.177 176.094 0.059 0.000 1.021 177 V CA -1.112 61.234 62.300 0.077 0.000 0.848 177 V CB 1.262 33.153 31.823 0.114 0.000 0.998 177 V HN 0.977 nan 8.190 nan 0.000 0.424 178 N N 4.035 122.766 118.700 0.051 0.000 2.725 178 N HA -0.203 4.540 4.740 0.005 0.000 0.251 178 N C 1.194 176.723 175.510 0.032 0.000 1.031 178 N CA 1.458 54.531 53.050 0.040 0.000 0.720 178 N CB -0.890 37.623 38.487 0.043 0.000 0.930 178 N HN 1.569 nan 8.380 nan 0.000 0.543 179 G N -1.237 107.581 108.800 0.029 0.000 2.168 179 G HA2 -0.357 3.606 3.960 0.005 0.000 0.257 179 G HA3 -0.357 3.606 3.960 0.005 0.000 0.257 179 G C -0.001 174.911 174.900 0.020 0.000 0.997 179 G CA 1.135 46.249 45.100 0.023 0.000 0.708 179 G HN 0.590 nan 8.290 nan 0.000 0.520 180 K N -0.204 120.210 120.400 0.023 0.000 2.385 180 K HA 0.574 4.897 4.320 0.005 0.000 0.248 180 K C -0.389 176.218 176.600 0.012 0.000 0.955 180 K CA -0.716 55.580 56.287 0.015 0.000 0.816 180 K CB 1.713 34.222 32.500 0.015 0.000 1.250 180 K HN 0.039 nan 8.250 nan 0.000 0.434 181 T N 1.481 116.033 114.554 -0.002 0.000 2.817 181 T HA 0.275 4.628 4.350 0.005 0.000 0.293 181 T C -0.484 174.195 174.700 -0.035 0.000 0.964 181 T CA -0.431 61.663 62.100 -0.011 0.000 1.085 181 T CB 0.665 69.522 68.868 -0.020 0.000 0.921 181 T HN 0.149 nan 8.240 nan 0.000 0.502 182 V N 4.026 123.917 119.914 -0.038 0.000 2.483 182 V HA 0.373 4.496 4.120 0.005 0.000 0.297 182 V C 0.149 176.207 176.094 -0.060 0.000 1.027 182 V CA -0.832 61.401 62.300 -0.112 0.000 0.855 182 V CB 2.087 33.776 31.823 -0.223 0.000 0.995 182 V HN 0.956 nan 8.190 nan 0.000 0.424 183 T N 4.463 118.968 114.554 -0.082 0.000 2.799 183 T HA 0.559 4.912 4.350 0.005 0.000 0.286 183 T C -0.283 174.405 174.700 -0.020 0.000 0.973 183 T CA -0.357 61.712 62.100 -0.050 0.000 1.035 183 T CB 1.580 70.415 68.868 -0.056 0.000 0.932 183 T HN 0.337 nan 8.240 nan 0.000 0.469 184 V N 3.301 123.249 119.914 0.056 0.000 2.325 184 V HA 0.484 4.607 4.120 0.005 0.000 0.280 184 V C 0.028 176.173 176.094 0.086 0.000 1.016 184 V CA -0.688 61.684 62.300 0.120 0.000 0.818 184 V CB 1.316 33.314 31.823 0.293 0.000 1.019 184 V HN 0.921 nan 8.190 nan 0.000 0.434 185 S N 4.380 120.083 115.700 0.005 0.000 2.456 185 S HA 0.429 4.902 4.470 0.005 0.000 0.316 185 S C 0.629 175.139 174.600 -0.150 0.000 1.089 185 S CA -0.599 57.573 58.200 -0.047 0.000 1.101 185 S CB 1.464 64.626 63.200 -0.063 0.000 0.995 185 S HN 0.605 nan 8.310 nan 0.000 0.468 186 L N 6.054 127.159 121.223 -0.196 0.000 2.046 186 L HA 0.136 4.479 4.340 0.005 0.000 0.208 186 L C 2.433 179.027 176.870 -0.461 0.000 1.077 186 L CA 1.847 56.408 54.840 -0.466 0.000 0.747 186 L CB -0.785 41.055 42.059 -0.365 0.000 0.896 186 L HN 0.867 nan 8.230 nan 0.000 0.432 187 R N -0.659 119.679 120.500 -0.270 0.000 2.091 187 R HA -0.241 4.102 4.340 0.005 0.000 0.238 187 R C 2.264 178.443 176.300 -0.200 0.000 1.136 187 R CA 1.764 57.734 56.100 -0.218 0.000 0.959 187 R CB -0.158 30.063 30.300 -0.132 0.000 0.856 187 R HN 0.447 nan 8.270 nan 0.000 0.437 188 E N 0.081 120.180 120.200 -0.169 0.000 2.150 188 E HA -0.165 4.188 4.350 0.005 0.000 0.193 188 E C 1.703 178.218 176.600 -0.143 0.000 0.985 188 E CA 0.790 57.117 56.400 -0.121 0.000 0.814 188 E CB -0.130 29.519 29.700 -0.085 0.000 0.752 188 E HN 0.252 nan 8.360 nan 0.000 0.466 189 L N 0.840 121.914 121.223 -0.249 0.000 2.056 189 L HA -0.085 4.258 4.340 0.005 0.000 0.207 189 L C 1.736 178.451 176.870 -0.259 0.000 1.078 189 L CA 1.819 56.492 54.840 -0.279 0.000 0.749 189 L CB -0.286 41.458 42.059 -0.524 0.000 0.901 189 L HN -0.020 nan 8.230 nan 0.000 0.433 190 K N -0.467 119.681 120.400 -0.420 0.000 2.057 190 K HA -0.192 4.131 4.320 0.005 0.000 0.207 190 K C 2.096 178.681 176.600 -0.026 0.000 1.049 190 K CA 1.616 57.769 56.287 -0.224 0.000 0.931 190 K CB -0.175 32.161 32.500 -0.274 0.000 0.714 190 K HN 0.329 nan 8.250 nan 0.000 0.440 191 K N 0.885 121.252 120.400 -0.055 0.000 2.032 191 K HA -0.140 4.183 4.320 0.005 0.000 0.209 191 K C 2.110 178.749 176.600 0.066 0.000 1.048 191 K CA 1.156 57.455 56.287 0.021 0.000 0.927 191 K CB -0.009 32.486 32.500 -0.008 0.000 0.712 191 K HN 0.002 nan 8.250 nan 0.000 0.441 192 K N 1.038 121.453 120.400 0.026 0.000 2.032 192 K HA -0.158 4.165 4.320 0.005 0.000 0.209 192 K C 2.229 178.837 176.600 0.014 0.000 1.048 192 K CA 1.028 57.338 56.287 0.038 0.000 0.927 192 K CB -0.479 32.043 32.500 0.037 0.000 0.712 192 K HN 0.114 nan 8.250 nan 0.000 0.441 193 L N 0.134 121.372 121.223 0.025 0.000 2.056 193 L HA -0.189 4.154 4.340 0.005 0.000 0.207 193 L C 2.436 179.249 176.870 -0.095 0.000 1.078 193 L CA 1.491 56.296 54.840 -0.058 0.000 0.749 193 L CB -0.596 41.421 42.059 -0.069 0.000 0.901 193 L HN 0.122 nan 8.230 nan 0.000 0.433 194 Y N -0.055 120.176 120.300 -0.114 0.000 2.128 194 Y HA -0.259 4.295 4.550 0.006 0.000 0.284 194 Y C 2.161 177.988 175.900 -0.122 0.000 1.154 194 Y CA 2.113 60.155 58.100 -0.097 0.000 1.149 194 Y CB -0.263 38.168 38.460 -0.048 0.000 0.976 194 Y HN 0.174 nan 8.280 nan 0.000 0.505 195 L N -1.375 119.770 121.223 -0.130 0.000 2.217 195 L HA -0.193 4.150 4.340 0.005 0.000 0.211 195 L C 2.752 179.315 176.870 -0.512 0.000 1.107 195 L CA 0.937 55.603 54.840 -0.290 0.000 0.783 195 L CB -0.686 41.302 42.059 -0.119 0.000 0.919 195 L HN 0.433 nan 8.230 nan 0.000 0.442 196 C N 0.263 119.330 119.300 -0.389 0.000 2.446 196 C HA -0.108 4.355 4.460 0.005 0.000 0.277 196 C C 2.706 177.445 174.990 -0.419 0.000 1.275 196 C CA 0.468 59.212 59.018 -0.456 0.000 1.727 196 C CB -0.654 26.929 27.740 -0.262 0.000 2.010 196 C HN 0.422 nan 8.230 nan 0.000 0.486 197 L N 0.110 121.141 121.223 -0.320 0.000 2.056 197 L HA -0.133 4.210 4.340 0.005 0.000 0.207 197 L C 2.674 179.387 176.870 -0.262 0.000 1.078 197 L CA 1.601 56.313 54.840 -0.213 0.000 0.749 197 L CB -0.690 41.268 42.059 -0.169 0.000 0.901 197 L HN 0.324 nan 8.230 nan 0.000 0.433 198 M N -0.424 118.925 119.600 -0.419 0.000 2.117 198 M HA -0.207 4.276 4.480 0.005 0.000 0.262 198 M C 2.535 178.562 176.300 -0.454 0.000 1.065 198 M CA 1.811 56.875 55.300 -0.392 0.000 1.114 198 M CB -0.518 31.817 32.600 -0.442 0.000 1.361 198 M HN 0.138 nan 8.290 nan 0.000 0.408 199 S N -1.035 114.342 115.700 -0.538 0.000 2.368 199 S HA -0.083 4.390 4.470 0.005 0.000 0.224 199 S C 1.871 176.273 174.600 -0.331 0.000 1.029 199 S CA 1.420 59.290 58.200 -0.549 0.000 0.988 199 S CB -0.378 62.318 63.200 -0.840 0.000 0.838 199 S HN 0.358 nan 8.310 nan 0.000 0.462 200 V N 3.022 122.796 119.914 -0.233 0.000 2.515 200 V HA -0.113 4.010 4.120 0.005 0.000 0.250 200 V C 2.566 178.689 176.094 0.048 0.000 1.058 200 V CA 1.827 64.118 62.300 -0.015 0.000 1.064 200 V CB -0.852 31.070 31.823 0.165 0.000 0.675 200 V HN 0.636 nan 8.190 nan 0.000 0.461 201 N N 0.718 119.408 118.700 -0.016 0.000 2.120 201 N HA -0.176 4.567 4.740 0.005 0.000 0.188 201 N C 1.846 177.374 175.510 0.030 0.000 1.024 201 N CA 1.713 54.792 53.050 0.049 0.000 0.852 201 N CB 0.044 38.568 38.487 0.062 0.000 1.003 201 N HN 0.457 nan 8.380 nan 0.000 0.424 202 A N 1.635 124.333 122.820 -0.203 0.000 1.930 202 A HA -0.060 4.263 4.320 0.005 0.000 0.217 202 A C 2.362 179.922 177.584 -0.040 0.000 1.175 202 A CA 0.669 52.555 52.037 -0.252 0.000 0.627 202 A CB -0.642 17.925 19.000 -0.721 0.000 0.815 202 A HN 0.421 nan 8.150 nan 0.000 0.443 203 L N -0.368 120.841 121.223 -0.024 0.000 2.005 203 L HA -0.157 4.186 4.340 0.005 0.000 0.207 203 L C 2.369 179.306 176.870 0.112 0.000 1.072 203 L CA 1.972 56.839 54.840 0.045 0.000 0.744 203 L CB -0.347 41.744 42.059 0.054 0.000 0.895 203 L HN 0.469 nan 8.230 nan 0.000 0.433 204 E N -0.217 120.090 120.200 0.178 0.000 2.285 204 E HA -0.089 4.264 4.350 0.005 0.000 0.194 204 E C 1.941 178.729 176.600 0.313 0.000 0.997 204 E CA 0.842 57.400 56.400 0.263 0.000 0.845 204 E CB 0.037 29.945 29.700 0.347 0.000 0.782 204 E HN 0.644 nan 8.360 nan 0.000 0.491 205 A N 0.548 123.504 122.820 0.227 0.000 2.030 205 A HA 0.109 4.432 4.320 0.005 0.000 0.215 205 A C 1.941 179.596 177.584 0.118 0.000 1.164 205 A CA 0.481 52.611 52.037 0.154 0.000 0.697 205 A CB 0.109 19.176 19.000 0.111 0.000 0.827 205 A HN 0.075 nan 8.150 nan 0.000 0.457 206 I N -2.319 118.340 120.570 0.148 0.000 3.518 206 I HA 0.051 4.224 4.170 0.005 0.000 0.260 206 I C 2.344 178.527 176.117 0.110 0.000 1.148 206 I CA -0.040 61.328 61.300 0.113 0.000 1.440 206 I CB -0.257 37.809 38.000 0.111 0.000 1.485 206 I HN 0.053 nan 8.210 nan 0.000 0.456 207 R N 1.567 122.119 120.500 0.086 0.000 2.103 207 R HA -0.176 4.167 4.340 0.005 0.000 0.242 207 R C 2.353 178.644 176.300 -0.015 0.000 1.142 207 R CA 1.856 58.000 56.100 0.074 0.000 0.960 207 R CB -0.582 29.783 30.300 0.109 0.000 0.858 207 R HN 0.407 nan 8.270 nan 0.000 0.439 208 A N 0.388 123.147 122.820 -0.101 0.000 1.873 208 A HA -0.157 4.166 4.320 0.005 0.000 0.215 208 A C 1.846 178.761 177.584 -1.115 0.000 1.186 208 A CA 1.136 52.871 52.037 -0.503 0.000 0.616 208 A CB -0.684 18.084 19.000 -0.386 0.000 0.823 208 A HN 0.312 nan 8.150 nan 0.000 0.442 209 Y N -0.350 119.578 120.300 -0.620 0.000 2.352 209 Y HA -0.107 4.446 4.550 0.005 0.000 0.292 209 Y C 2.501 178.431 175.900 0.048 0.000 1.136 209 Y CA 1.145 59.067 58.100 -0.296 0.000 1.227 209 Y CB -0.395 38.134 38.460 0.116 0.000 0.991 209 Y HN 0.107 nan 8.280 nan 0.000 0.545 210 V N -0.575 119.443 119.914 0.173 0.000 2.453 210 V HA -0.250 3.873 4.120 0.005 0.000 0.247 210 V C 2.368 178.521 176.094 0.098 0.000 1.048 210 V CA 1.974 64.422 62.300 0.247 0.000 1.049 210 V CB -0.829 31.104 31.823 0.183 0.000 0.672 210 V HN 0.560 nan 8.190 nan 0.000 0.457 211 S N -0.152 115.514 115.700 -0.055 0.000 2.406 211 S HA -0.127 4.346 4.470 0.005 0.000 0.228 211 S C 1.937 176.554 174.600 0.028 0.000 1.020 211 S CA 1.037 59.213 58.200 -0.040 0.000 0.965 211 S CB -0.537 62.610 63.200 -0.088 0.000 0.798 211 S HN 0.403 nan 8.310 nan 0.000 0.488 212 F N 2.800 122.692 119.950 -0.096 0.000 2.134 212 F HA 0.217 4.747 4.527 0.005 0.000 0.299 212 F C 2.984 178.676 175.800 -0.181 0.000 1.097 212 F CA -0.112 57.722 58.000 -0.276 0.000 1.264 212 F CB -1.580 37.337 39.000 -0.139 0.000 1.001 212 F HN 0.343 nan 8.300 nan 0.000 0.479 213 A N -0.538 122.402 122.820 0.200 0.000 1.908 213 A HA -0.226 4.097 4.320 0.005 0.000 0.218 213 A C 2.446 180.165 177.584 0.224 0.000 1.181 213 A CA 1.974 54.087 52.037 0.127 0.000 0.627 213 A CB -1.502 17.388 19.000 -0.185 0.000 0.818 213 A HN 0.471 nan 8.150 nan 0.000 0.445 214 C N -0.910 118.500 119.300 0.183 0.000 2.432 214 C HA -0.056 4.407 4.460 0.005 0.000 0.277 214 C C 3.293 178.467 174.990 0.307 0.000 1.249 214 C CA 1.315 60.483 59.018 0.249 0.000 1.725 214 C CB -1.251 26.620 27.740 0.218 0.000 2.028 214 C HN 0.630 nan 8.230 nan 0.000 0.477 215 S N 0.698 116.463 115.700 0.109 0.000 2.368 215 S HA -0.102 4.371 4.470 0.005 0.000 0.225 215 S C 1.378 176.018 174.600 0.067 0.000 1.030 215 S CA 1.461 59.684 58.200 0.039 0.000 0.999 215 S CB -0.408 62.610 63.200 -0.303 0.000 0.844 215 S HN 0.537 nan 8.310 nan 0.000 0.459 216 F N 1.814 121.790 119.950 0.043 0.000 2.502 216 F HA 0.192 4.722 4.527 0.005 0.000 0.298 216 F C 2.362 178.050 175.800 -0.186 0.000 1.111 216 F CA -0.242 57.597 58.000 -0.269 0.000 1.445 216 F CB -1.126 37.684 39.000 -0.317 0.000 1.081 216 F HN 0.158 nan 8.300 nan 0.000 0.558 217 A N -0.233 122.708 122.820 0.201 0.000 1.933 217 A HA -0.181 4.142 4.320 0.005 0.000 0.218 217 A C 2.035 179.471 177.584 -0.248 0.000 1.175 217 A CA 1.452 53.415 52.037 -0.125 0.000 0.628 217 A CB -1.265 17.701 19.000 -0.058 0.000 0.814 217 A HN 0.313 nan 8.150 nan 0.000 0.444 218 F N 0.016 119.938 119.950 -0.046 0.000 2.259 218 F HA -0.007 4.523 4.527 0.005 0.000 0.298 218 F C 2.743 178.483 175.800 -0.101 0.000 1.088 218 F CA 0.829 58.798 58.000 -0.051 0.000 1.358 218 F CB -0.345 38.663 39.000 0.013 0.000 1.040 218 F HN 0.256 nan 8.300 nan 0.000 0.505 219 A N -0.104 122.717 122.820 0.002 0.000 1.902 219 A HA -0.172 4.151 4.320 0.005 0.000 0.217 219 A C 2.200 179.788 177.584 0.006 0.000 1.181 219 A CA 1.604 53.544 52.037 -0.161 0.000 0.623 219 A CB -0.524 17.925 19.000 -0.918 0.000 0.818 219 A HN 0.236 nan 8.150 nan 0.000 0.443 220 E N -0.118 120.028 120.200 -0.090 0.000 2.150 220 E HA -0.122 4.231 4.350 0.005 0.000 0.193 220 E C 1.624 178.192 176.600 -0.052 0.000 0.985 220 E CA 0.824 57.219 56.400 -0.009 0.000 0.814 220 E CB -0.189 29.300 29.700 -0.352 0.000 0.752 220 E HN 0.552 nan 8.360 nan 0.000 0.466 221 R N 0.847 121.288 120.500 -0.098 0.000 2.346 221 R HA 0.049 4.392 4.340 0.005 0.000 0.225 221 R C -0.058 176.241 176.300 -0.001 0.000 0.987 221 R CA 0.071 56.127 56.100 -0.074 0.000 1.106 221 R CB -0.149 30.081 30.300 -0.117 0.000 1.090 221 R HN 0.142 nan 8.270 nan 0.000 0.502 222 E N -0.107 120.122 120.200 0.047 0.000 2.586 222 E HA -0.251 4.102 4.350 0.005 0.000 0.259 222 E C -0.689 175.949 176.600 0.064 0.000 1.107 222 E CA 0.472 56.917 56.400 0.076 0.000 0.754 222 E CB -1.422 28.308 29.700 0.049 0.000 1.335 222 E HN 0.367 nan 8.360 nan 0.000 0.411 223 L N -0.079 121.189 121.223 0.076 0.000 2.333 223 L HA 0.460 4.803 4.340 0.005 0.000 0.269 223 L C 0.611 177.512 176.870 0.052 0.000 1.010 223 L CA -1.392 53.487 54.840 0.066 0.000 0.818 223 L CB 1.116 43.241 42.059 0.110 0.000 1.306 223 L HN 0.031 nan 8.230 nan 0.000 0.430 224 M N 1.023 120.602 119.600 -0.035 0.000 2.573 224 M HA -0.173 4.310 4.480 0.005 0.000 0.184 224 M C 0.745 177.056 176.300 0.018 0.000 0.953 224 M CA 0.473 55.718 55.300 -0.091 0.000 0.592 224 M CB -1.636 30.812 32.600 -0.253 0.000 1.151 224 M HN 0.691 nan 8.290 nan 0.000 0.850 225 E N -0.156 120.073 120.200 0.048 0.000 2.208 225 E HA 0.030 4.383 4.350 0.005 0.000 0.193 225 E C 1.941 178.602 176.600 0.101 0.000 0.988 225 E CA 1.438 57.902 56.400 0.107 0.000 0.828 225 E CB 0.130 29.893 29.700 0.105 0.000 0.763 225 E HN 0.813 nan 8.360 nan 0.000 0.478 226 G N 1.522 110.357 108.800 0.059 0.000 2.394 226 G HA2 -0.310 3.653 3.960 0.005 0.000 0.214 226 G HA3 -0.310 3.653 3.960 0.005 0.000 0.214 226 G C 1.561 176.506 174.900 0.074 0.000 1.176 226 G CA 0.884 46.020 45.100 0.061 0.000 0.786 226 G HN 0.293 nan 8.290 nan 0.000 0.533 227 N N 1.104 119.846 118.700 0.070 0.000 2.069 227 N HA -0.050 4.693 4.740 0.005 0.000 0.191 227 N C 2.355 177.912 175.510 0.077 0.000 1.031 227 N CA 1.874 54.982 53.050 0.097 0.000 0.852 227 N CB -0.357 38.235 38.487 0.174 0.000 1.018 227 N HN 0.231 nan 8.380 nan 0.000 0.423 228 A N 0.367 123.255 122.820 0.114 0.000 1.933 228 A HA -0.161 4.162 4.320 0.005 0.000 0.218 228 A C 2.079 179.821 177.584 0.262 0.000 1.175 228 A CA 1.530 53.701 52.037 0.224 0.000 0.628 228 A CB -0.493 18.660 19.000 0.254 0.000 0.814 228 A HN 0.416 nan 8.150 nan 0.000 0.444 229 K N -0.393 120.101 120.400 0.156 0.000 2.026 229 K HA -0.054 4.269 4.320 0.005 0.000 0.208 229 K C 1.813 178.361 176.600 -0.086 0.000 1.048 229 K CA 1.579 57.901 56.287 0.059 0.000 0.929 229 K CB -0.369 32.151 32.500 0.034 0.000 0.713 229 K HN 0.522 nan 8.250 nan 0.000 0.439 230 I N 1.109 121.631 120.570 -0.079 0.000 2.179 230 I HA -0.269 3.904 4.170 0.005 0.000 0.242 230 I C 2.116 178.067 176.117 -0.278 0.000 1.088 230 I CA 0.919 62.098 61.300 -0.201 0.000 1.357 230 I CB -0.271 37.727 38.000 -0.003 0.000 1.051 230 I HN 0.125 nan 8.210 nan 0.000 0.409 231 I N 0.669 121.144 120.570 -0.158 0.000 2.361 231 I HA -0.246 3.927 4.170 0.005 0.000 0.251 231 I C 2.519 178.480 176.117 -0.259 0.000 1.133 231 I CA 1.511 62.637 61.300 -0.289 0.000 1.413 231 I CB -1.233 36.475 38.000 -0.486 0.000 1.073 231 I HN 0.281 nan 8.210 nan 0.000 0.424 232 R N 0.095 120.595 120.500 -0.001 0.000 2.189 232 R HA -0.039 4.304 4.340 0.005 0.000 0.223 232 R C 2.223 178.338 176.300 -0.308 0.000 1.092 232 R CA 0.789 56.889 56.100 -0.000 0.000 0.989 232 R CB -0.007 30.339 30.300 0.076 0.000 0.876 232 R HN 0.358 nan 8.270 nan 0.000 0.457 233 L N -0.166 120.735 121.223 -0.536 0.000 2.202 233 L HA -0.015 4.328 4.340 0.005 0.000 0.205 233 L C 2.179 178.647 176.870 -0.670 0.000 1.083 233 L CA 0.604 54.932 54.840 -0.853 0.000 0.790 233 L CB -0.128 40.935 42.059 -1.659 0.000 0.942 233 L HN 0.107 nan 8.230 nan 0.000 0.452 234 I N 0.227 120.436 120.570 -0.602 0.000 2.142 234 I HA -0.296 3.877 4.170 0.005 0.000 0.240 234 I C 2.835 178.722 176.117 -0.384 0.000 1.078 234 I CA 1.309 62.292 61.300 -0.530 0.000 1.343 234 I CB -0.523 37.153 38.000 -0.539 0.000 1.046 234 I HN 0.200 nan 8.210 nan 0.000 0.405 235 A N 0.824 123.274 122.820 -0.616 0.000 1.948 235 A HA -0.289 4.034 4.320 0.005 0.000 0.220 235 A C 2.428 179.911 177.584 -0.168 0.000 1.177 235 A CA 2.099 53.794 52.037 -0.570 0.000 0.636 235 A CB -0.785 17.757 19.000 -0.763 0.000 0.815 235 A HN 0.396 nan 8.150 nan 0.000 0.449 236 R N -0.500 119.866 120.500 -0.223 0.000 2.081 236 R HA -0.171 4.172 4.340 0.005 0.000 0.235 236 R C 1.413 177.686 176.300 -0.044 0.000 1.131 236 R CA 1.901 57.881 56.100 -0.200 0.000 0.960 236 R CB -0.292 29.736 30.300 -0.453 0.000 0.856 236 R HN 0.503 nan 8.270 nan 0.000 0.436 237 D N 0.403 120.815 120.400 0.019 0.000 2.085 237 D HA -0.139 4.504 4.640 0.005 0.000 0.199 237 D C 1.862 178.042 176.300 -0.200 0.000 0.981 237 D CA 1.055 55.128 54.000 0.121 0.000 0.834 237 D CB -0.297 40.723 40.800 0.368 0.000 0.992 237 D HN 0.229 nan 8.370 nan 0.000 0.457 238 E N 1.291 121.417 120.200 -0.124 0.000 2.147 238 E HA -0.198 4.155 4.350 0.005 0.000 0.199 238 E C 2.073 178.792 176.600 0.199 0.000 1.005 238 E CA 1.004 57.416 56.400 0.021 0.000 0.810 238 E CB -0.512 29.382 29.700 0.323 0.000 0.736 238 E HN 0.257 nan 8.360 nan 0.000 0.460 239 A N 1.111 124.076 122.820 0.241 0.000 1.978 239 A HA -0.144 4.179 4.320 0.005 0.000 0.220 239 A C 2.386 180.104 177.584 0.223 0.000 1.170 239 A CA 1.175 53.381 52.037 0.282 0.000 0.636 239 A CB -0.600 18.547 19.000 0.244 0.000 0.810 239 A HN 0.199 nan 8.150 nan 0.000 0.448 240 L N -1.918 119.439 121.223 0.224 0.000 2.095 240 L HA -0.116 4.227 4.340 0.005 0.000 0.204 240 L C 2.517 179.588 176.870 0.335 0.000 1.080 240 L CA 1.300 56.292 54.840 0.254 0.000 0.759 240 L CB -0.824 41.461 42.059 0.376 0.000 0.914 240 L HN 0.540 nan 8.230 nan 0.000 0.439 241 H N 0.178 119.389 119.070 0.236 0.000 2.319 241 H HA -0.205 4.354 4.556 0.005 0.000 0.299 241 H C 2.230 177.539 175.328 -0.031 0.000 1.092 241 H CA 1.496 57.529 56.048 -0.026 0.000 1.302 241 H CB -0.101 29.636 29.762 -0.042 0.000 1.373 241 H HN 0.259 nan 8.280 nan 0.000 0.497 242 L N -0.215 121.155 121.223 0.245 0.000 2.141 242 L HA -0.041 4.302 4.340 0.005 0.000 0.209 242 L C 2.070 179.026 176.870 0.142 0.000 1.094 242 L CA 1.682 56.633 54.840 0.185 0.000 0.763 242 L CB -1.088 41.100 42.059 0.215 0.000 0.908 242 L HN -0.017 nan 8.230 nan 0.000 0.437 243 T N 0.462 115.104 114.554 0.147 0.000 2.788 243 T HA -0.041 4.312 4.350 0.005 0.000 0.268 243 T C 1.833 176.626 174.700 0.155 0.000 1.044 243 T CA 1.427 63.612 62.100 0.143 0.000 1.139 243 T CB -0.883 68.036 68.868 0.085 0.000 0.867 243 T HN 0.650 nan 8.240 nan 0.000 0.454 244 G N 1.626 110.485 108.800 0.098 0.000 2.421 244 G HA2 -0.232 3.731 3.960 0.005 0.000 0.216 244 G HA3 -0.232 3.731 3.960 0.005 0.000 0.216 244 G C 1.871 176.916 174.900 0.242 0.000 1.171 244 G CA 1.645 46.832 45.100 0.145 0.000 0.775 244 G HN 0.607 nan 8.290 nan 0.000 0.543 245 T N -1.354 113.281 114.554 0.136 0.000 2.857 245 T HA -0.052 4.301 4.350 0.005 0.000 0.266 245 T C 2.236 177.021 174.700 0.141 0.000 1.048 245 T CA 1.452 63.645 62.100 0.154 0.000 1.139 245 T CB -0.322 68.614 68.868 0.113 0.000 0.874 245 T HN 0.372 nan 8.240 nan 0.000 0.455 246 Q N 0.018 119.884 119.800 0.110 0.000 2.096 246 Q HA -0.156 4.187 4.340 0.005 0.000 0.204 246 Q C 2.457 178.442 176.000 -0.026 0.000 0.982 246 Q CA 1.637 57.461 55.803 0.035 0.000 0.850 246 Q CB -0.265 28.473 28.738 -0.001 0.000 0.901 246 Q HN 0.712 nan 8.270 nan 0.000 0.422 247 H N -0.339 118.737 119.070 0.009 0.000 2.395 247 H HA -0.011 4.548 4.556 0.004 0.000 0.299 247 H C 2.115 177.466 175.328 0.039 0.000 1.070 247 H CA 1.134 57.155 56.048 -0.045 0.000 1.356 247 H CB 0.071 29.714 29.762 -0.198 0.000 1.401 247 H HN 0.294 nan 8.280 nan 0.000 0.524 248 M N 0.217 119.995 119.600 0.296 0.000 2.086 248 M HA -0.172 4.311 4.480 0.005 0.000 0.261 248 M C 2.488 178.925 176.300 0.227 0.000 1.067 248 M CA 1.440 56.947 55.300 0.346 0.000 1.116 248 M CB -0.287 32.564 32.600 0.417 0.000 1.348 248 M HN 0.137 nan 8.290 nan 0.000 0.407 249 L N -0.153 121.169 121.223 0.164 0.000 2.017 249 L HA -0.245 4.098 4.340 0.005 0.000 0.208 249 L C 1.988 178.942 176.870 0.141 0.000 1.073 249 L CA 1.629 56.556 54.840 0.146 0.000 0.745 249 L CB -0.860 41.233 42.059 0.056 0.000 0.894 249 L HN 0.422 nan 8.230 nan 0.000 0.432 250 N N -0.278 118.450 118.700 0.046 0.000 2.188 250 N HA -0.140 4.603 4.740 0.005 0.000 0.184 250 N C 1.958 177.476 175.510 0.014 0.000 1.018 250 N CA 0.703 53.754 53.050 0.001 0.000 0.858 250 N CB -0.034 38.388 38.487 -0.109 0.000 0.989 250 N HN 0.254 nan 8.380 nan 0.000 0.426 251 L N 0.786 122.012 121.223 0.005 0.000 2.093 251 L HA -0.124 4.219 4.340 0.005 0.000 0.208 251 L C 2.096 179.000 176.870 0.057 0.000 1.085 251 L CA 0.810 55.638 54.840 -0.020 0.000 0.755 251 L CB -0.306 41.644 42.059 -0.182 0.000 0.904 251 L HN 0.225 nan 8.230 nan 0.000 0.435 252 L N -0.547 120.750 121.223 0.124 0.000 2.056 252 L HA -0.200 4.143 4.340 0.005 0.000 0.207 252 L C 2.763 179.696 176.870 0.104 0.000 1.078 252 L CA 1.175 56.113 54.840 0.163 0.000 0.749 252 L CB -0.431 41.789 42.059 0.267 0.000 0.901 252 L HN 0.245 nan 8.230 nan 0.000 0.433 253 R N 0.072 120.635 120.500 0.104 0.000 2.189 253 R HA -0.118 4.225 4.340 0.005 0.000 0.218 253 R C 2.465 178.787 176.300 0.037 0.000 1.074 253 R CA 1.198 57.330 56.100 0.054 0.000 0.991 253 R CB -0.026 30.322 30.300 0.080 0.000 0.883 253 R HN 0.409 nan 8.270 nan 0.000 0.457 254 S N -1.069 114.659 115.700 0.046 0.000 2.447 254 S HA 0.015 4.488 4.470 0.005 0.000 0.233 254 S C 1.539 176.167 174.600 0.047 0.000 1.006 254 S CA 0.944 59.168 58.200 0.041 0.000 0.957 254 S CB -0.010 63.217 63.200 0.044 0.000 0.773 254 S HN 0.592 nan 8.310 nan 0.000 0.507 255 G N 0.641 109.475 108.800 0.057 0.000 2.199 255 G HA2 -0.253 3.710 3.960 0.005 0.000 0.254 255 G HA3 -0.253 3.710 3.960 0.005 0.000 0.254 255 G C 1.014 175.964 174.900 0.084 0.000 0.982 255 G CA 0.299 45.434 45.100 0.058 0.000 0.632 255 G HN 1.358 nan 8.290 nan 0.000 0.529 256 A N -0.425 122.459 122.820 0.107 0.000 2.121 256 A HA 0.355 4.678 4.320 0.005 0.000 0.218 256 A C 1.478 179.183 177.584 0.201 0.000 1.154 256 A CA 2.331 54.455 52.037 0.146 0.000 0.679 256 A CB -0.198 18.909 19.000 0.177 0.000 0.795 256 A HN 0.621 nan 8.150 nan 0.000 0.458 257 D N -0.834 119.691 120.400 0.208 0.000 2.976 257 D HA 0.181 4.824 4.640 0.005 0.000 0.239 257 D C -0.186 176.218 176.300 0.173 0.000 1.198 257 D CA -0.162 53.988 54.000 0.249 0.000 1.171 257 D CB 0.219 41.188 40.800 0.280 0.000 1.012 257 D HN 0.049 nan 8.370 nan 0.000 0.318 258 D N -0.482 120.024 120.400 0.177 0.000 2.339 258 D HA 0.135 4.778 4.640 0.005 0.000 0.256 258 D C -1.883 174.474 176.300 0.094 0.000 1.214 258 D CA -1.514 52.570 54.000 0.141 0.000 0.877 258 D CB 1.482 42.388 40.800 0.177 0.000 1.111 258 D HN -0.064 nan 8.370 nan 0.000 0.478 259 P HA -0.195 nan 4.420 nan 0.000 0.216 259 P C 1.060 178.369 177.300 0.015 0.000 1.154 259 P CA 1.207 64.331 63.100 0.039 0.000 0.865 259 P CB 0.175 31.895 31.700 0.034 0.000 0.789 260 E N -1.161 119.046 120.200 0.011 0.000 2.118 260 E HA -0.201 4.152 4.350 0.005 0.000 0.195 260 E C 1.858 178.430 176.600 -0.046 0.000 0.992 260 E CA 1.209 57.596 56.400 -0.022 0.000 0.804 260 E CB -0.355 29.328 29.700 -0.030 0.000 0.741 260 E HN -0.000 nan 8.360 nan 0.000 0.458 261 M N 0.315 119.907 119.600 -0.014 0.000 2.159 261 M HA -0.118 4.365 4.480 0.005 0.000 0.263 261 M C 2.392 178.621 176.300 -0.119 0.000 1.063 261 M CA 1.493 56.764 55.300 -0.048 0.000 1.110 261 M CB -1.044 31.596 32.600 0.066 0.000 1.374 261 M HN 0.272 nan 8.290 nan 0.000 0.411 262 A N 0.221 123.011 122.820 -0.051 0.000 1.902 262 A HA -0.186 4.137 4.320 0.005 0.000 0.217 262 A C 2.029 179.558 177.584 -0.092 0.000 1.181 262 A CA 1.777 53.781 52.037 -0.056 0.000 0.623 262 A CB -0.643 18.352 19.000 -0.009 0.000 0.818 262 A HN 0.615 nan 8.150 nan 0.000 0.443 263 E N -0.291 119.860 120.200 -0.082 0.000 2.072 263 E HA -0.103 4.250 4.350 0.005 0.000 0.191 263 E C 1.885 178.408 176.600 -0.127 0.000 0.985 263 E CA 1.115 57.465 56.400 -0.083 0.000 0.801 263 E CB -0.297 29.367 29.700 -0.061 0.000 0.750 263 E HN 0.685 nan 8.360 nan 0.000 0.452 264 I N 1.426 121.889 120.570 -0.178 0.000 2.286 264 I HA -0.240 3.933 4.170 0.005 0.000 0.248 264 I C 2.565 178.452 176.117 -0.384 0.000 1.115 264 I CA 0.847 62.004 61.300 -0.240 0.000 1.392 264 I CB -0.304 37.544 38.000 -0.254 0.000 1.065 264 I HN 0.078 nan 8.210 nan 0.000 0.418 265 A N 0.290 122.777 122.820 -0.555 0.000 1.972 265 A HA -0.252 4.071 4.320 0.005 0.000 0.219 265 A C 2.186 179.651 177.584 -0.198 0.000 1.169 265 A CA 1.954 53.594 52.037 -0.661 0.000 0.635 265 A CB -0.432 18.293 19.000 -0.459 0.000 0.810 265 A HN 0.395 nan 8.150 nan 0.000 0.446 266 E N 0.320 120.436 120.200 -0.140 0.000 2.072 266 E HA -0.122 4.231 4.350 0.005 0.000 0.190 266 E C 1.848 178.420 176.600 -0.047 0.000 0.982 266 E CA 1.603 57.965 56.400 -0.063 0.000 0.803 266 E CB -0.263 29.405 29.700 -0.054 0.000 0.755 266 E HN 0.700 nan 8.360 nan 0.000 0.453 267 E N -0.992 119.168 120.200 -0.066 0.000 2.150 267 E HA -0.110 4.243 4.350 0.005 0.000 0.193 267 E C 1.574 178.166 176.600 -0.015 0.000 0.985 267 E CA 1.059 57.434 56.400 -0.042 0.000 0.814 267 E CB -0.029 29.640 29.700 -0.051 0.000 0.752 267 E HN 0.298 nan 8.360 nan 0.000 0.466 268 C N 0.975 120.271 119.300 -0.008 0.000 2.626 268 C HA 0.119 4.582 4.460 0.005 0.000 0.266 268 C C 2.130 177.189 174.990 0.116 0.000 1.317 268 C CA -0.635 58.423 59.018 0.066 0.000 1.716 268 C CB -0.795 27.021 27.740 0.126 0.000 1.819 268 C HN 0.375 nan 8.230 nan 0.000 0.578 269 K N 1.288 121.740 120.400 0.087 0.000 2.107 269 K HA -0.311 4.012 4.320 0.005 0.000 0.211 269 K C 2.108 178.779 176.600 0.117 0.000 1.049 269 K CA 1.902 58.253 56.287 0.107 0.000 0.927 269 K CB -0.072 32.459 32.500 0.052 0.000 0.714 269 K HN 0.386 nan 8.250 nan 0.000 0.452 270 Q N 0.806 120.648 119.800 0.071 0.000 2.123 270 Q HA -0.132 4.211 4.340 0.005 0.000 0.199 270 Q C 1.554 177.639 176.000 0.142 0.000 0.966 270 Q CA 1.690 57.534 55.803 0.069 0.000 0.845 270 Q CB 0.029 28.774 28.738 0.012 0.000 0.907 270 Q HN 0.269 nan 8.270 nan 0.000 0.439 271 E N -0.577 119.697 120.200 0.122 0.000 2.051 271 E HA -0.162 4.191 4.350 0.005 0.000 0.192 271 E C 2.030 178.715 176.600 0.142 0.000 0.991 271 E CA 1.139 57.613 56.400 0.123 0.000 0.799 271 E CB -0.863 28.902 29.700 0.108 0.000 0.748 271 E HN 0.443 nan 8.360 nan 0.000 0.449 272 C N -0.102 119.299 119.300 0.168 0.000 2.328 272 C HA -0.276 4.187 4.460 0.005 0.000 0.276 272 C C 2.487 177.646 174.990 0.282 0.000 1.173 272 C CA 1.622 60.757 59.018 0.195 0.000 1.774 272 C CB -1.277 26.609 27.740 0.243 0.000 2.009 272 C HN 0.611 nan 8.230 nan 0.000 0.436 273 Y N 1.744 122.131 120.300 0.146 0.000 2.069 273 Y HA -0.224 4.329 4.550 0.005 0.000 0.278 273 Y C 2.284 178.256 175.900 0.119 0.000 1.175 273 Y CA 2.560 60.733 58.100 0.122 0.000 1.134 273 Y CB -0.598 37.885 38.460 0.039 0.000 0.965 273 Y HN 0.457 nan 8.280 nan 0.000 0.498 274 D N 0.124 120.710 120.400 0.310 0.000 2.149 274 D HA -0.176 4.467 4.640 0.005 0.000 0.198 274 D C 2.098 178.457 176.300 0.099 0.000 0.990 274 D CA 1.857 55.971 54.000 0.189 0.000 0.839 274 D CB -0.560 40.337 40.800 0.161 0.000 0.948 274 D HN 0.564 nan 8.370 nan 0.000 0.460 275 L N -2.374 118.893 121.223 0.074 0.000 2.217 275 L HA 0.086 4.429 4.340 0.005 0.000 0.211 275 L C 2.108 178.939 176.870 -0.065 0.000 1.107 275 L CA 1.196 56.036 54.840 -0.001 0.000 0.783 275 L CB -0.934 41.083 42.059 -0.070 0.000 0.919 275 L HN -0.224 nan 8.230 nan 0.000 0.442 276 F N 0.313 120.221 119.950 -0.069 0.000 2.113 276 F HA -0.084 4.445 4.527 0.004 0.000 0.297 276 F C 2.436 178.181 175.800 -0.091 0.000 1.103 276 F CA 1.613 59.556 58.000 -0.096 0.000 1.248 276 F CB -0.524 38.378 39.000 -0.165 0.000 0.999 276 F HN -0.128 nan 8.300 nan 0.000 0.475 277 V N -0.163 119.764 119.914 0.021 0.000 2.332 277 V HA -0.349 3.774 4.120 0.005 0.000 0.248 277 V C 2.378 178.513 176.094 0.069 0.000 1.055 277 V CA 2.289 64.566 62.300 -0.038 0.000 1.038 277 V CB -0.699 31.046 31.823 -0.131 0.000 0.651 277 V HN 0.397 nan 8.190 nan 0.000 0.450 278 Q N -0.392 119.444 119.800 0.061 0.000 2.079 278 Q HA -0.177 4.166 4.340 0.005 0.000 0.200 278 Q C 2.279 178.324 176.000 0.074 0.000 0.974 278 Q CA 1.742 57.587 55.803 0.069 0.000 0.840 278 Q CB -0.235 28.539 28.738 0.060 0.000 0.898 278 Q HN 0.632 nan 8.270 nan 0.000 0.430 279 A N 0.799 123.653 122.820 0.056 0.000 1.933 279 A HA -0.134 4.189 4.320 0.005 0.000 0.218 279 A C 2.251 179.889 177.584 0.090 0.000 1.175 279 A CA 1.690 53.756 52.037 0.049 0.000 0.628 279 A CB -0.854 18.138 19.000 -0.012 0.000 0.814 279 A HN 0.548 nan 8.150 nan 0.000 0.444 280 A N -1.002 121.902 122.820 0.141 0.000 1.902 280 A HA -0.178 4.145 4.320 0.005 0.000 0.217 280 A C 2.148 179.822 177.584 0.150 0.000 1.181 280 A CA 2.067 54.208 52.037 0.174 0.000 0.623 280 A CB -0.506 18.694 19.000 0.334 0.000 0.818 280 A HN 0.517 nan 8.150 nan 0.000 0.443 281 Q N -0.046 119.850 119.800 0.160 0.000 2.170 281 Q HA -0.182 4.161 4.340 0.005 0.000 0.203 281 Q C 2.065 178.130 176.000 0.109 0.000 0.976 281 Q CA 2.147 58.032 55.803 0.137 0.000 0.858 281 Q CB -0.426 28.386 28.738 0.123 0.000 0.907 281 Q HN 0.768 nan 8.270 nan 0.000 0.433 282 Q N -0.512 119.345 119.800 0.094 0.000 2.079 282 Q HA -0.144 4.199 4.340 0.005 0.000 0.200 282 Q C 1.890 177.946 176.000 0.093 0.000 0.974 282 Q CA 1.250 57.102 55.803 0.082 0.000 0.840 282 Q CB 0.009 28.782 28.738 0.058 0.000 0.898 282 Q HN 0.395 nan 8.270 nan 0.000 0.430 283 E N 1.138 121.385 120.200 0.078 0.000 2.110 283 E HA -0.166 4.187 4.350 0.005 0.000 0.193 283 E C 1.784 178.486 176.600 0.169 0.000 0.988 283 E CA 1.113 57.563 56.400 0.084 0.000 0.804 283 E CB -0.027 29.714 29.700 0.068 0.000 0.745 283 E HN 0.338 nan 8.360 nan 0.000 0.458 284 K N 0.697 121.179 120.400 0.137 0.000 2.026 284 K HA -0.121 4.202 4.320 0.005 0.000 0.208 284 K C 1.787 178.479 176.600 0.153 0.000 1.048 284 K CA 1.336 57.707 56.287 0.139 0.000 0.929 284 K CB -0.066 32.495 32.500 0.102 0.000 0.713 284 K HN 0.040 nan 8.250 nan 0.000 0.439 285 D N 0.310 120.795 120.400 0.141 0.000 2.221 285 D HA -0.218 4.425 4.640 0.005 0.000 0.204 285 D C 1.485 177.876 176.300 0.152 0.000 0.982 285 D CA 0.692 54.767 54.000 0.126 0.000 0.857 285 D CB -0.248 40.616 40.800 0.107 0.000 0.934 285 D HN 0.435 nan 8.370 nan 0.000 0.475 286 W N 2.081 123.375 121.300 -0.010 0.000 2.392 286 W HA -0.126 4.538 4.660 0.005 0.000 0.279 286 W C 1.886 178.393 176.519 -0.020 0.000 1.225 286 W CA 1.365 58.688 57.345 -0.037 0.000 1.233 286 W CB -0.022 29.348 29.460 -0.150 0.000 1.122 286 W HN -0.052 nan 8.180 nan 0.000 0.561 287 A N 1.087 123.903 122.820 -0.007 0.000 1.940 287 A HA -0.259 4.064 4.320 0.005 0.000 0.219 287 A C 1.704 179.238 177.584 -0.084 0.000 1.176 287 A CA 2.009 54.001 52.037 -0.075 0.000 0.631 287 A CB -1.108 18.046 19.000 0.257 0.000 0.814 287 A HN 0.289 nan 8.150 nan 0.000 0.446 288 D N -1.962 118.437 120.400 -0.002 0.000 2.221 288 D HA -0.167 4.476 4.640 0.005 0.000 0.204 288 D C 1.533 177.809 176.300 -0.040 0.000 0.982 288 D CA 1.623 55.637 54.000 0.022 0.000 0.857 288 D CB -0.139 40.686 40.800 0.042 0.000 0.934 288 D HN 0.681 nan 8.370 nan 0.000 0.475 289 Y N 0.896 120.989 120.300 -0.344 0.000 2.389 289 Y HA 0.036 4.589 4.550 0.005 0.000 0.292 289 Y C 1.941 177.547 175.900 -0.490 0.000 1.117 289 Y CA 0.186 58.041 58.100 -0.409 0.000 1.195 289 Y CB -0.365 37.776 38.460 -0.531 0.000 1.076 289 Y HN -0.173 nan 8.280 nan 0.000 0.548 290 L N -0.456 120.151 121.223 -1.028 0.000 2.265 290 L HA -0.080 4.263 4.340 0.005 0.000 0.215 290 L C 0.300 176.671 176.870 -0.832 0.000 1.117 290 L CA 1.793 55.961 54.840 -1.122 0.000 0.782 290 L CB -0.688 40.550 42.059 -1.369 0.000 0.914 290 L HN 0.179 nan 8.230 nan 0.000 0.441 291 F N -1.850 117.973 119.950 -0.212 0.000 2.805 291 F HA 0.345 4.875 4.527 0.005 0.000 0.317 291 F C 1.805 177.498 175.800 -0.178 0.000 1.146 291 F CA -0.512 57.404 58.000 -0.140 0.000 1.265 291 F CB -0.490 38.454 39.000 -0.095 0.000 0.992 291 F HN -0.138 nan 8.300 nan 0.000 0.511 292 R N 1.186 121.596 120.500 -0.149 0.000 2.070 292 R HA -0.112 4.231 4.340 0.005 0.000 0.233 292 R C 0.753 176.952 176.300 -0.167 0.000 1.137 292 R CA 1.773 57.779 56.100 -0.157 0.000 0.945 292 R CB -0.387 29.783 30.300 -0.218 0.000 0.845 292 R HN 0.203 nan 8.270 nan 0.000 0.430 293 D N 0.172 120.415 120.400 -0.262 0.000 2.338 293 D HA 0.135 4.778 4.640 0.005 0.000 0.239 293 D C 0.464 176.661 176.300 -0.172 0.000 1.095 293 D CA 0.920 54.807 54.000 -0.187 0.000 0.888 293 D CB -0.107 40.579 40.800 -0.190 0.000 0.899 293 D HN 0.479 nan 8.370 nan 0.000 0.525 294 G N 0.607 109.322 108.800 -0.141 0.000 2.650 294 G HA2 -0.090 3.873 3.960 0.005 0.000 0.686 294 G HA3 -0.090 3.873 3.960 0.005 0.000 0.686 294 G C 0.121 174.961 174.900 -0.100 0.000 1.205 294 G CA -0.301 44.673 45.100 -0.210 0.000 0.781 294 G HN 0.234 nan 8.290 nan 0.000 0.648 295 S N 0.305 115.931 115.700 -0.122 0.000 2.623 295 S HA 0.902 5.375 4.470 0.005 0.000 0.278 295 S C 0.569 175.148 174.600 -0.035 0.000 1.148 295 S CA 0.231 58.389 58.200 -0.069 0.000 1.028 295 S CB 1.222 64.119 63.200 -0.506 0.000 1.145 295 S HN 1.848 nan 8.310 nan 0.000 0.523 296 M N -0.639 118.938 119.600 -0.038 0.000 2.631 296 M HA 0.551 5.034 4.480 0.005 0.000 0.288 296 M C -1.224 175.020 176.300 -0.093 0.000 1.260 296 M CA -1.185 54.111 55.300 -0.007 0.000 0.842 296 M CB 1.090 33.701 32.600 0.018 0.000 1.743 296 M HN 0.305 nan 8.290 nan 0.000 0.461 297 I N 2.139 122.657 120.570 -0.086 0.000 2.668 297 I HA 0.201 4.374 4.170 0.005 0.000 0.285 297 I C 1.377 177.419 176.117 -0.125 0.000 1.168 297 I CA 1.529 62.769 61.300 -0.100 0.000 1.424 297 I CB -0.570 37.377 38.000 -0.088 0.000 1.377 297 I HN 1.147 nan 8.210 nan 0.000 0.560 298 G N 5.173 113.913 108.800 -0.100 0.000 2.199 298 G HA2 -0.238 3.725 3.960 0.005 0.000 0.254 298 G HA3 -0.238 3.725 3.960 0.005 0.000 0.254 298 G C -0.150 174.740 174.900 -0.018 0.000 0.982 298 G CA 0.122 45.175 45.100 -0.077 0.000 0.632 298 G HN 0.578 nan 8.290 nan 0.000 0.529 299 L N 1.493 122.677 121.223 -0.065 0.000 2.568 299 L HA 0.711 5.054 4.340 0.005 0.000 0.262 299 L C -0.775 175.941 176.870 -0.257 0.000 0.980 299 L CA -0.463 54.364 54.840 -0.022 0.000 0.882 299 L CB 1.180 43.276 42.059 0.061 0.000 1.198 299 L HN 0.550 nan 8.230 nan 0.000 0.425 300 N N 1.877 120.338 118.700 -0.399 0.000 2.853 300 N HA 0.365 5.108 4.740 0.005 0.000 0.258 300 N C 0.204 175.312 175.510 -0.670 0.000 1.444 300 N CA -0.702 51.773 53.050 -0.958 0.000 0.837 300 N CB 0.845 39.013 38.487 -0.533 0.000 1.489 300 N HN 0.303 nan 8.380 nan 0.000 0.529 301 K N -0.500 119.509 120.400 -0.653 0.000 2.103 301 K HA -0.234 4.089 4.320 0.005 0.000 0.207 301 K C 0.562 177.179 176.600 0.027 0.000 1.048 301 K CA 1.986 58.286 56.287 0.022 0.000 0.930 301 K CB -0.312 32.252 32.500 0.106 0.000 0.716 301 K HN 0.623 nan 8.250 nan 0.000 0.444 302 D N 0.254 120.621 120.400 -0.055 0.000 2.097 302 D HA -0.121 4.522 4.640 0.005 0.000 0.195 302 D C 1.804 178.115 176.300 0.018 0.000 0.989 302 D CA 1.358 55.350 54.000 -0.014 0.000 0.827 302 D CB 0.073 40.851 40.800 -0.038 0.000 0.966 302 D HN 0.250 nan 8.370 nan 0.000 0.456 303 I N 0.292 120.868 120.570 0.010 0.000 2.315 303 I HA -0.156 4.017 4.170 0.005 0.000 0.248 303 I C 2.413 178.608 176.117 0.130 0.000 1.117 303 I CA 0.362 61.698 61.300 0.059 0.000 1.404 303 I CB -0.198 37.834 38.000 0.055 0.000 1.071 303 I HN 0.158 nan 8.210 nan 0.000 0.419 304 L N 0.301 121.623 121.223 0.167 0.000 1.994 304 L HA -0.260 4.083 4.340 0.005 0.000 0.208 304 L C 2.687 179.678 176.870 0.203 0.000 1.071 304 L CA 1.804 56.796 54.840 0.254 0.000 0.745 304 L CB -0.258 42.022 42.059 0.367 0.000 0.892 304 L HN 0.313 nan 8.230 nan 0.000 0.431 305 C N 0.048 119.428 119.300 0.133 0.000 2.429 305 C HA -0.170 4.293 4.460 0.005 0.000 0.277 305 C C 2.706 177.693 174.990 -0.005 0.000 1.262 305 C CA 0.979 60.028 59.018 0.051 0.000 1.733 305 C CB -1.053 26.708 27.740 0.036 0.000 2.010 305 C HN 0.618 nan 8.230 nan 0.000 0.483 306 Q N -0.871 118.952 119.800 0.038 0.000 2.061 306 Q HA -0.245 4.098 4.340 0.005 0.000 0.204 306 Q C 2.094 178.140 176.000 0.077 0.000 0.984 306 Q CA 1.953 57.773 55.803 0.028 0.000 0.846 306 Q CB -0.416 28.350 28.738 0.045 0.000 0.902 306 Q HN 0.817 nan 8.270 nan 0.000 0.421 307 Y N 1.078 121.387 120.300 0.015 0.000 2.145 307 Y HA -0.236 4.317 4.550 0.005 0.000 0.286 307 Y C 2.139 178.088 175.900 0.081 0.000 1.145 307 Y CA 1.019 59.160 58.100 0.069 0.000 1.148 307 Y CB -0.390 38.111 38.460 0.068 0.000 0.981 307 Y HN -0.157 nan 8.280 nan 0.000 0.507 308 V N 0.839 120.744 119.914 -0.014 0.000 2.252 308 V HA -0.358 3.765 4.120 0.005 0.000 0.249 308 V C 2.231 178.137 176.094 -0.313 0.000 1.056 308 V CA 2.472 64.684 62.300 -0.147 0.000 1.022 308 V CB -0.654 31.130 31.823 -0.066 0.000 0.641 308 V HN 0.462 nan 8.190 nan 0.000 0.445 309 E N -1.028 118.891 120.200 -0.469 0.000 2.077 309 E HA -0.269 4.084 4.350 0.005 0.000 0.193 309 E C 2.130 178.577 176.600 -0.256 0.000 0.989 309 E CA 1.734 57.660 56.400 -0.789 0.000 0.800 309 E CB -0.326 28.853 29.700 -0.867 0.000 0.746 309 E HN 0.768 nan 8.360 nan 0.000 0.452 310 Y N 1.412 121.551 120.300 -0.268 0.000 2.097 310 Y HA -0.246 4.307 4.550 0.005 0.000 0.282 310 Y C 2.226 177.981 175.900 -0.241 0.000 1.152 310 Y CA 1.415 59.397 58.100 -0.196 0.000 1.136 310 Y CB -0.250 38.109 38.460 -0.167 0.000 0.975 310 Y HN -0.015 nan 8.280 nan 0.000 0.498 311 I N -0.196 120.056 120.570 -0.530 0.000 2.353 311 I HA -0.203 3.970 4.170 0.005 0.000 0.248 311 I C 2.179 178.077 176.117 -0.364 0.000 1.119 311 I CA 1.899 62.851 61.300 -0.581 0.000 1.417 311 I CB -0.774 36.866 38.000 -0.599 0.000 1.078 311 I HN 0.289 nan 8.210 nan 0.000 0.421 312 T N 0.942 115.364 114.554 -0.220 0.000 2.684 312 T HA -0.168 4.185 4.350 0.005 0.000 0.267 312 T C 1.780 176.383 174.700 -0.161 0.000 1.036 312 T CA 1.777 63.828 62.100 -0.082 0.000 1.148 312 T CB -0.425 68.528 68.868 0.143 0.000 0.863 312 T HN 0.309 nan 8.240 nan 0.000 0.436 313 N N 0.985 119.619 118.700 -0.110 0.000 2.061 313 N HA -0.028 4.715 4.740 0.005 0.000 0.193 313 N C 1.783 177.152 175.510 -0.235 0.000 1.030 313 N CA 1.029 53.997 53.050 -0.136 0.000 0.856 313 N CB -0.495 37.948 38.487 -0.074 0.000 1.023 313 N HN 0.393 nan 8.380 nan 0.000 0.424 314 I N 0.496 120.874 120.570 -0.319 0.000 2.142 314 I HA -0.242 3.931 4.170 0.005 0.000 0.240 314 I C 2.186 178.145 176.117 -0.264 0.000 1.078 314 I CA 0.926 62.040 61.300 -0.310 0.000 1.343 314 I CB -0.079 37.675 38.000 -0.411 0.000 1.046 314 I HN 0.091 nan 8.210 nan 0.000 0.405 315 R N 0.452 120.785 120.500 -0.278 0.000 2.081 315 R HA -0.112 4.231 4.340 0.005 0.000 0.235 315 R C 2.161 178.238 176.300 -0.372 0.000 1.131 315 R CA 1.535 57.489 56.100 -0.244 0.000 0.960 315 R CB -0.804 29.410 30.300 -0.142 0.000 0.856 315 R HN 0.418 nan 8.270 nan 0.000 0.436 316 M N 0.496 119.759 119.600 -0.561 0.000 2.117 316 M HA -0.144 4.339 4.480 0.005 0.000 0.262 316 M C 2.349 178.442 176.300 -0.345 0.000 1.065 316 M CA 1.436 56.321 55.300 -0.691 0.000 1.114 316 M CB -0.328 31.853 32.600 -0.699 0.000 1.361 316 M HN 0.075 nan 8.290 nan 0.000 0.408 317 Q N 0.492 120.144 119.800 -0.247 0.000 2.224 317 Q HA -0.111 4.232 4.340 0.005 0.000 0.203 317 Q C 1.897 177.817 176.000 -0.133 0.000 0.970 317 Q CA 1.568 57.277 55.803 -0.156 0.000 0.865 317 Q CB -0.014 28.645 28.738 -0.130 0.000 0.922 317 Q HN 0.545 nan 8.270 nan 0.000 0.445 318 A N 0.272 123.001 122.820 -0.151 0.000 2.067 318 A HA -0.074 4.249 4.320 0.005 0.000 0.219 318 A C 1.686 179.211 177.584 -0.097 0.000 1.158 318 A CA 1.385 53.352 52.037 -0.116 0.000 0.661 318 A CB -0.101 18.833 19.000 -0.110 0.000 0.801 318 A HN 0.285 nan 8.150 nan 0.000 0.452 319 V N -4.625 115.231 119.914 -0.098 0.000 3.121 319 V HA 0.601 4.723 4.120 0.005 0.000 0.344 319 V C 1.008 177.087 176.094 -0.026 0.000 1.390 319 V CA 0.204 62.476 62.300 -0.045 0.000 1.177 319 V CB -0.814 31.013 31.823 0.008 0.000 1.163 319 V HN 1.304 nan 8.190 nan 0.000 0.484 320 G N 0.909 109.679 108.800 -0.050 0.000 2.160 320 G HA2 -0.229 3.734 3.960 0.005 0.000 0.251 320 G HA3 -0.229 3.734 3.960 0.005 0.000 0.251 320 G C -0.157 174.735 174.900 -0.014 0.000 1.008 320 G CA 0.645 45.729 45.100 -0.027 0.000 0.724 320 G HN 0.591 nan 8.290 nan 0.000 0.514 321 L N -0.041 121.157 121.223 -0.042 0.000 2.387 321 L HA 0.500 4.843 4.340 0.005 0.000 0.266 321 L C 0.305 177.181 176.870 0.009 0.000 1.059 321 L CA -1.227 53.616 54.840 0.005 0.000 0.801 321 L CB 0.686 42.725 42.059 -0.033 0.000 1.223 321 L HN -0.016 nan 8.230 nan 0.000 0.456 322 D N 1.462 121.931 120.400 0.114 0.000 2.362 322 D HA 0.266 4.909 4.640 0.005 0.000 0.242 322 D C -0.260 176.109 176.300 0.115 0.000 1.132 322 D CA -0.037 54.030 54.000 0.112 0.000 0.907 322 D CB 1.297 42.161 40.800 0.106 0.000 1.195 322 D HN 0.207 nan 8.370 nan 0.000 0.429 323 L N 3.606 124.847 121.223 0.029 0.000 2.278 323 L HA 0.185 4.528 4.340 0.005 0.000 0.287 323 L C -0.998 175.845 176.870 -0.045 0.000 1.072 323 L CA -1.302 53.512 54.840 -0.044 0.000 0.819 323 L CB 0.908 42.948 42.059 -0.032 0.000 1.176 323 L HN 0.227 nan 8.230 nan 0.000 0.435 324 P HA 0.002 nan 4.420 nan 0.000 0.226 324 P C 0.119 177.152 177.300 -0.446 0.000 1.161 324 P CA 0.733 63.608 63.100 -0.374 0.000 0.804 324 P CB 0.323 31.547 31.700 -0.792 0.000 0.829 325 F N 0.098 120.037 119.950 -0.017 0.000 2.408 325 F HA 0.477 5.007 4.527 0.005 0.000 0.325 325 F C 1.181 176.985 175.800 0.008 0.000 1.082 325 F CA -1.225 56.774 58.000 -0.001 0.000 1.032 325 F CB -0.016 38.977 39.000 -0.013 0.000 1.259 325 F HN -0.284 nan 8.300 nan 0.000 0.503 326 Q N 0.797 120.741 119.800 0.241 0.000 2.364 326 Q HA 0.178 4.521 4.340 0.005 0.000 0.267 326 Q C -0.375 175.702 176.000 0.129 0.000 0.999 326 Q CA 0.161 56.047 55.803 0.139 0.000 0.886 326 Q CB 0.595 29.402 28.738 0.115 0.000 1.243 326 Q HN 0.719 nan 8.270 nan 0.000 0.415 327 T N 4.669 119.278 114.554 0.091 0.000 2.900 327 T HA 0.477 4.830 4.350 0.005 0.000 0.307 327 T C -0.411 174.347 174.700 0.097 0.000 1.065 327 T CA 0.013 62.164 62.100 0.086 0.000 1.105 327 T CB 0.199 69.103 68.868 0.061 0.000 0.979 327 T HN 0.753 nan 8.240 nan 0.000 0.544 328 R N -0.475 120.101 120.500 0.128 0.000 2.753 328 R HA 0.548 4.891 4.340 0.005 0.000 0.272 328 R C -1.313 175.080 176.300 0.156 0.000 1.034 328 R CA -0.900 55.270 56.100 0.117 0.000 0.869 328 R CB 0.605 30.965 30.300 0.099 0.000 1.264 328 R HN 0.453 nan 8.270 nan 0.000 0.481 329 S N 0.677 116.404 115.700 0.045 0.000 2.632 329 S HA 0.206 4.679 4.470 0.005 0.000 0.267 329 S C -0.180 174.223 174.600 -0.329 0.000 1.276 329 S CA -0.704 57.477 58.200 -0.032 0.000 0.998 329 S CB 0.617 63.797 63.200 -0.033 0.000 0.953 329 S HN 0.577 nan 8.310 nan 0.000 0.547 330 N N 2.936 121.277 118.700 -0.598 0.000 2.414 330 N HA 0.025 4.768 4.740 0.005 0.000 0.268 330 N C -1.423 173.822 175.510 -0.442 0.000 1.286 330 N CA -1.382 51.069 53.050 -0.998 0.000 0.896 330 N CB 0.793 38.922 38.487 -0.596 0.000 1.093 330 N HN 0.292 nan 8.380 nan 0.000 0.480 331 P HA -0.021 nan 4.420 nan 0.000 0.233 331 P C 0.251 177.486 177.300 -0.108 0.000 1.167 331 P CA 0.933 63.958 63.100 -0.125 0.000 0.770 331 P CB 0.010 31.692 31.700 -0.029 0.000 0.837 332 I N -3.988 116.426 120.570 -0.261 0.000 2.933 332 I HA 0.349 4.522 4.170 0.005 0.000 0.306 332 I C -2.061 173.620 176.117 -0.726 0.000 1.516 332 I CA -2.482 58.489 61.300 -0.549 0.000 0.819 332 I CB 1.441 38.933 38.000 -0.846 0.000 2.085 332 I HN -0.346 nan 8.210 nan 0.000 0.621 333 P HA -0.179 nan 4.420 nan 0.000 0.222 333 P C 1.370 178.606 177.300 -0.107 0.000 1.142 333 P CA 1.543 64.539 63.100 -0.174 0.000 0.788 333 P CB -0.176 31.494 31.700 -0.049 0.000 0.767 334 W N -0.346 120.987 121.300 0.055 0.000 2.525 334 W HA 0.026 4.689 4.660 0.005 0.000 0.259 334 W C 1.685 178.312 176.519 0.180 0.000 1.253 334 W CA -0.207 57.197 57.345 0.097 0.000 1.262 334 W CB -1.639 27.886 29.460 0.109 0.000 1.122 334 W HN -0.077 nan 8.180 nan 0.000 0.607 335 I N 2.170 122.539 120.570 -0.335 0.000 2.676 335 I HA -0.257 3.916 4.170 0.005 0.000 0.259 335 I C 1.946 178.114 176.117 0.084 0.000 1.194 335 I CA 1.044 62.259 61.300 -0.142 0.000 1.473 335 I CB -0.287 37.432 38.000 -0.468 0.000 1.096 335 I HN -0.132 nan 8.210 nan 0.000 0.443 336 N N 0.457 119.179 118.700 0.037 0.000 2.272 336 N HA -0.157 4.586 4.740 0.005 0.000 0.185 336 N C 1.585 177.101 175.510 0.010 0.000 1.014 336 N CA 1.809 54.890 53.050 0.052 0.000 0.870 336 N CB -0.317 38.193 38.487 0.037 0.000 0.975 336 N HN 0.396 nan 8.380 nan 0.000 0.433 337 T N -0.495 114.051 114.554 -0.014 0.000 2.857 337 T HA -0.078 4.275 4.350 0.005 0.000 0.266 337 T C 1.342 175.822 174.700 -0.366 0.000 1.048 337 T CA 0.842 62.818 62.100 -0.207 0.000 1.139 337 T CB -0.207 68.470 68.868 -0.319 0.000 0.874 337 T HN 0.406 nan 8.240 nan 0.000 0.455 338 W N 0.335 121.462 121.300 -0.287 0.000 2.658 338 W HA 0.359 5.022 4.660 0.005 0.000 0.263 338 W C 1.538 177.792 176.519 -0.442 0.000 1.274 338 W CA -0.388 56.607 57.345 -0.583 0.000 1.343 338 W CB -0.427 28.172 29.460 -1.436 0.000 1.106 338 W HN 0.128 nan 8.180 nan 0.000 0.615 339 L N -0.541 120.670 121.223 -0.021 0.000 2.270 339 L HA 0.082 4.425 4.340 0.005 0.000 0.210 339 L C 1.132 178.023 176.870 0.035 0.000 1.104 339 L CA 0.393 55.278 54.840 0.075 0.000 0.804 339 L CB -0.914 41.279 42.059 0.224 0.000 0.937 339 L HN -0.248 nan 8.230 nan 0.000 0.450 340 V N 0.000 119.906 119.914 -0.014 0.000 2.409 340 V HA 0.000 4.123 4.120 0.005 0.000 0.244 340 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 340 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 340 V HN 0.000 nan 8.190 nan 0.000 0.556