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 2xof_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SXTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV SFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV S 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 0.000 177.498 177.584 -0.143 0.000 1.274 1 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 1 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 2 Y N 0.939 121.013 120.300 -0.377 0.000 2.397 2 Y HA 0.548 5.098 4.550 0.001 0.000 0.335 2 Y C 0.619 176.393 175.900 -0.209 0.000 1.213 2 Y CA 1.778 59.637 58.100 -0.403 0.000 1.391 2 Y CB 0.776 38.785 38.460 -0.752 0.000 1.293 2 Y HN 0.403 nan 8.280 nan 0.000 0.557 3 T N 2.937 116.876 114.554 -1.025 0.000 2.982 3 T HA 0.206 4.557 4.350 0.001 0.000 0.321 3 T C 0.530 174.731 174.700 -0.831 0.000 1.229 3 T CA -0.051 61.638 62.100 -0.684 0.000 1.044 3 T CB 0.832 69.510 68.868 -0.317 0.000 1.184 3 T HN 0.765 nan 8.240 nan 0.000 0.477 4 T N 1.196 115.520 114.554 -0.385 0.000 3.035 4 T HA 0.201 4.552 4.350 0.001 0.000 0.268 4 T C 0.247 174.946 174.700 -0.002 0.000 1.109 4 T CA 0.466 62.474 62.100 -0.153 0.000 1.119 4 T CB -0.291 68.580 68.868 0.005 0.000 0.900 4 T HN 0.443 nan 8.240 nan 0.000 0.503 5 F N 2.820 122.657 119.950 -0.188 0.000 3.164 5 F HA 0.393 4.921 4.527 0.001 0.000 0.375 5 F C -0.334 175.386 175.800 -0.134 0.000 1.257 5 F CA -1.320 56.600 58.000 -0.133 0.000 1.171 5 F CB 1.278 40.226 39.000 -0.088 0.000 1.588 5 F HN 0.109 nan 8.300 nan 0.000 0.604 6 S N 3.719 119.181 115.700 -0.397 0.000 2.488 6 S HA 0.124 4.594 4.470 0.001 0.000 0.278 6 S C 0.674 175.141 174.600 -0.221 0.000 1.259 6 S CA -0.454 57.585 58.200 -0.269 0.000 1.061 6 S CB 1.428 64.470 63.200 -0.264 0.000 0.910 6 S HN 0.858 nan 8.310 nan 0.000 0.491 7 Q N 1.621 121.388 119.800 -0.055 0.000 2.378 7 Q HA 0.004 4.344 4.340 0.001 0.000 0.205 7 Q C 0.570 176.567 176.000 -0.004 0.000 0.954 7 Q CA 0.785 56.608 55.803 0.033 0.000 0.901 7 Q CB -0.008 28.761 28.738 0.052 0.000 0.981 7 Q HN 0.957 nan 8.270 nan 0.000 0.483 8 T N -1.070 113.457 114.554 -0.046 0.000 2.780 8 T HA 0.210 4.561 4.350 0.001 0.000 0.294 8 T C -0.207 174.461 174.700 -0.052 0.000 0.949 8 T CA -0.796 61.282 62.100 -0.036 0.000 1.074 8 T CB 1.478 70.328 68.868 -0.031 0.000 0.910 8 T HN -0.065 nan 8.240 nan 0.000 0.501 9 K N 3.856 124.238 120.400 -0.030 0.000 2.382 9 K HA 0.061 4.381 4.320 0.001 0.000 0.286 9 K C 0.147 176.725 176.600 -0.037 0.000 1.062 9 K CA -0.184 56.083 56.287 -0.034 0.000 1.000 9 K CB -0.123 32.368 32.500 -0.013 0.000 0.954 9 K HN 0.940 nan 8.250 nan 0.000 0.470 10 N N 1.454 120.122 118.700 -0.054 0.000 2.362 10 N HA 0.125 4.865 4.740 0.001 0.000 0.299 10 N C -1.269 174.215 175.510 -0.044 0.000 1.170 10 N CA -1.086 51.938 53.050 -0.044 0.000 0.825 10 N CB 1.427 39.885 38.487 -0.048 0.000 1.299 10 N HN 0.223 nan 8.380 nan 0.000 0.502 11 D N 0.551 120.931 120.400 -0.032 0.000 2.336 11 D HA 0.053 4.694 4.640 0.001 0.000 0.249 11 D C 0.403 176.678 176.300 -0.042 0.000 1.213 11 D CA 0.094 54.073 54.000 -0.035 0.000 0.870 11 D CB 1.056 41.841 40.800 -0.026 0.000 1.076 11 D HN 0.557 nan 8.370 nan 0.000 0.483 12 Q N 2.620 122.386 119.800 -0.056 0.000 2.369 12 Q HA 0.002 4.342 4.340 0.001 0.000 0.206 12 Q C 1.664 177.624 176.000 -0.066 0.000 0.963 12 Q CA 0.614 56.378 55.803 -0.064 0.000 0.894 12 Q CB 0.336 29.024 28.738 -0.083 0.000 0.965 12 Q HN 0.617 nan 8.270 nan 0.000 0.475 13 L N 0.192 121.376 121.223 -0.065 0.000 2.465 13 L HA -0.094 4.246 4.340 0.001 0.000 0.224 13 L C 1.546 178.369 176.870 -0.078 0.000 1.145 13 L CA 0.947 55.737 54.840 -0.083 0.000 0.834 13 L CB -0.011 42.006 42.059 -0.071 0.000 0.944 13 L HN 0.085 nan 8.230 nan 0.000 0.451 14 K N -0.596 119.776 120.400 -0.047 0.000 2.374 14 K HA 0.127 4.448 4.320 0.001 0.000 0.202 14 K C 0.139 176.738 176.600 -0.001 0.000 1.040 14 K CA -0.151 56.122 56.287 -0.024 0.000 1.085 14 K CB 0.739 33.232 32.500 -0.012 0.000 0.873 14 K HN 0.010 nan 8.250 nan 0.000 0.539 15 E N 2.407 122.603 120.200 -0.006 0.000 2.343 15 E HA 0.128 4.478 4.350 0.001 0.000 0.269 15 E C -2.456 174.173 176.600 0.047 0.000 1.047 15 E CA -2.388 54.026 56.400 0.023 0.000 0.874 15 E CB 0.765 30.468 29.700 0.005 0.000 1.033 15 E HN -0.109 nan 8.360 nan 0.000 0.409 16 P HA 0.015 nan 4.420 nan 0.000 0.274 16 P C 0.470 177.824 177.300 0.089 0.000 1.246 16 P CA -0.067 63.120 63.100 0.146 0.000 0.795 16 P CB 0.714 32.537 31.700 0.205 0.000 1.006 17 M N -0.079 119.578 119.600 0.096 0.000 2.082 17 M HA -0.137 4.344 4.480 0.001 0.000 0.258 17 M C 0.334 176.319 176.300 -0.525 0.000 1.069 17 M CA 2.261 57.429 55.300 -0.221 0.000 1.102 17 M CB -0.391 32.060 32.600 -0.249 0.000 1.336 17 M HN 0.283 nan 8.290 nan 0.000 0.404 18 F N -2.629 117.361 119.950 0.067 0.000 2.579 18 F HA 0.346 4.873 4.527 0.001 0.000 0.324 18 F C 0.128 175.952 175.800 0.041 0.000 1.058 18 F CA -1.007 56.919 58.000 -0.124 0.000 0.944 18 F CB 1.001 39.771 39.000 -0.384 0.000 1.245 18 F HN 0.027 nan 8.300 nan 0.000 0.477 19 F N -1.053 119.103 119.950 0.343 0.000 2.825 19 F HA -0.204 4.324 4.527 0.001 0.000 0.358 19 F C 1.223 177.219 175.800 0.327 0.000 0.639 19 F CA 0.392 58.570 58.000 0.297 0.000 1.153 19 F CB -1.932 37.120 39.000 0.086 0.000 1.610 19 F HN 0.604 nan 8.300 nan 0.000 0.305 20 G N -0.401 108.608 108.800 0.349 0.000 2.485 20 G HA2 0.413 4.374 3.960 0.001 0.000 0.260 20 G HA3 0.413 4.374 3.960 0.001 0.000 0.260 20 G C -0.063 174.972 174.900 0.225 0.000 1.459 20 G CA -0.409 44.841 45.100 0.250 0.000 1.060 20 G HN 0.093 nan 8.290 nan 0.000 0.546 21 Q N 0.775 120.649 119.800 0.124 0.000 2.286 21 Q HA 0.229 4.569 4.340 0.001 0.000 0.257 21 Q C -2.171 173.846 176.000 0.029 0.000 0.941 21 Q CA -1.507 54.336 55.803 0.067 0.000 0.912 21 Q CB 1.193 29.935 28.738 0.008 0.000 1.192 21 Q HN 0.157 nan 8.270 nan 0.000 0.410 22 P HA -0.098 nan 4.420 nan 0.000 0.264 22 P C -0.417 176.814 177.300 -0.115 0.000 1.179 22 P CA 0.105 63.194 63.100 -0.018 0.000 0.763 22 P CB 0.384 31.982 31.700 -0.171 0.000 0.806 23 V N 3.530 123.389 119.914 -0.091 0.000 2.599 23 V HA -0.080 4.041 4.120 0.001 0.000 0.300 23 V C 1.453 177.378 176.094 -0.283 0.000 1.034 23 V CA 0.598 62.808 62.300 -0.151 0.000 1.115 23 V CB 0.036 31.802 31.823 -0.095 0.000 0.934 23 V HN 0.693 nan 8.190 nan 0.000 0.485 24 N N 4.479 122.918 118.700 -0.434 0.000 2.429 24 N HA 0.027 4.767 4.740 0.001 0.000 0.220 24 N C 0.547 175.766 175.510 -0.485 0.000 1.024 24 N CA 0.210 52.706 53.050 -0.923 0.000 1.105 24 N CB -0.372 37.234 38.487 -1.469 0.000 1.376 24 N HN 0.457 nan 8.380 nan 0.000 0.565 25 V N 0.811 120.568 119.914 -0.263 0.000 2.508 25 V HA 0.562 4.683 4.120 0.001 0.000 0.281 25 V C -0.283 175.765 176.094 -0.077 0.000 1.041 25 V CA -0.842 61.466 62.300 0.014 0.000 1.016 25 V CB -0.177 31.677 31.823 0.053 0.000 0.984 25 V HN 0.601 nan 8.190 nan 0.000 0.478 26 A N 8.188 130.983 122.820 -0.042 0.000 2.437 26 A HA 0.667 4.988 4.320 0.001 0.000 0.303 26 A C 0.267 177.651 177.584 -0.334 0.000 1.324 26 A CA -0.422 51.504 52.037 -0.185 0.000 0.983 26 A CB -0.158 18.841 19.000 -0.002 0.000 1.142 26 A HN 1.056 nan 8.150 nan 0.000 0.541 27 R N 0.959 121.121 120.500 -0.563 0.000 2.795 27 R HA 0.704 5.045 4.340 0.001 0.000 0.275 27 R C -1.445 174.413 176.300 -0.736 0.000 0.981 27 R CA -0.721 55.094 56.100 -0.476 0.000 0.917 27 R CB 0.876 31.071 30.300 -0.174 0.000 1.202 27 R HN 0.373 nan 8.270 nan 0.000 0.469 28 Y N 0.032 120.345 120.300 0.021 0.000 2.738 28 Y HA 0.169 4.719 4.550 0.001 0.000 0.249 28 Y C 0.298 176.208 175.900 0.017 0.000 1.153 28 Y CA -0.640 57.475 58.100 0.025 0.000 1.165 28 Y CB 0.741 39.219 38.460 0.031 0.000 1.235 28 Y HN 0.801 nan 8.280 nan 0.000 0.559 29 D N 0.141 120.591 120.400 0.084 0.000 2.348 29 D HA -0.033 4.608 4.640 0.001 0.000 0.211 29 D C 0.379 176.698 176.300 0.032 0.000 0.998 29 D CA 0.403 54.438 54.000 0.058 0.000 0.873 29 D CB 0.303 41.124 40.800 0.035 0.000 0.925 29 D HN 0.565 nan 8.370 nan 0.000 0.524 30 Q N -0.246 119.565 119.800 0.019 0.000 2.462 30 Q HA 0.401 4.742 4.340 0.001 0.000 0.285 30 Q C -1.622 174.379 176.000 0.002 0.000 1.035 30 Q CA -1.021 54.784 55.803 0.002 0.000 0.799 30 Q CB 1.835 30.563 28.738 -0.017 0.000 1.452 30 Q HN -0.001 nan 8.270 nan 0.000 0.404 31 Q N 0.989 120.786 119.800 -0.004 0.000 2.309 31 Q HA 0.313 4.653 4.340 0.001 0.000 0.273 31 Q C -0.702 175.263 176.000 -0.059 0.000 1.040 31 Q CA -0.817 54.985 55.803 -0.001 0.000 0.834 31 Q CB 2.256 31.026 28.738 0.054 0.000 1.345 31 Q HN 0.883 nan 8.270 nan 0.000 0.414 32 K N 1.231 121.557 120.400 -0.123 0.000 2.002 32 K HA -0.042 4.278 4.320 0.001 0.000 0.209 32 K C -0.426 175.912 176.600 -0.436 0.000 1.048 32 K CA 1.433 57.512 56.287 -0.347 0.000 0.930 32 K CB 0.219 32.419 32.500 -0.500 0.000 0.714 32 K HN 0.546 nan 8.250 nan 0.000 0.438 33 Y N 0.895 121.249 120.300 0.091 0.000 2.328 33 Y HA 0.149 4.699 4.550 0.001 0.000 0.333 33 Y C 0.169 176.044 175.900 -0.041 0.000 0.958 33 Y CA -1.092 57.024 58.100 0.026 0.000 1.167 33 Y CB 1.782 40.261 38.460 0.031 0.000 1.151 33 Y HN 0.074 nan 8.280 nan 0.000 0.470 34 D N 1.599 122.035 120.400 0.060 0.000 2.221 34 D HA -0.186 4.454 4.640 0.001 0.000 0.204 34 D C 2.020 178.240 176.300 -0.134 0.000 0.982 34 D CA 1.293 55.281 54.000 -0.021 0.000 0.857 34 D CB 0.143 40.928 40.800 -0.025 0.000 0.934 34 D HN 0.614 nan 8.370 nan 0.000 0.475 35 I N -0.201 120.184 120.570 -0.308 0.000 2.286 35 I HA -0.239 3.932 4.170 0.001 0.000 0.248 35 I C 1.404 177.180 176.117 -0.568 0.000 1.115 35 I CA 1.223 62.172 61.300 -0.584 0.000 1.392 35 I CB -0.249 37.134 38.000 -1.029 0.000 1.065 35 I HN -0.092 nan 8.210 nan 0.000 0.418 36 F N 0.575 120.409 119.950 -0.195 0.000 2.186 36 F HA -0.101 4.426 4.527 0.001 0.000 0.299 36 F C 2.511 178.228 175.800 -0.139 0.000 1.090 36 F CA 1.370 59.239 58.000 -0.218 0.000 1.307 36 F CB -1.087 37.909 39.000 -0.007 0.000 1.019 36 F HN 0.141 nan 8.300 nan 0.000 0.489 37 E N 1.012 121.274 120.200 0.104 0.000 2.072 37 E HA -0.187 4.163 4.350 0.001 0.000 0.191 37 E C 2.110 178.693 176.600 -0.029 0.000 0.985 37 E CA 1.451 57.901 56.400 0.082 0.000 0.801 37 E CB -0.255 29.501 29.700 0.094 0.000 0.750 37 E HN 0.253 nan 8.360 nan 0.000 0.452 38 K N -0.261 120.072 120.400 -0.111 0.000 2.097 38 K HA -0.089 4.232 4.320 0.001 0.000 0.206 38 K C 2.163 178.629 176.600 -0.223 0.000 1.049 38 K CA 1.317 57.511 56.287 -0.156 0.000 0.933 38 K CB -0.144 32.244 32.500 -0.187 0.000 0.717 38 K HN 0.194 nan 8.250 nan 0.000 0.442 39 L N 0.540 121.543 121.223 -0.367 0.000 2.056 39 L HA -0.179 4.162 4.340 0.001 0.000 0.207 39 L C 2.294 178.983 176.870 -0.301 0.000 1.078 39 L CA 1.034 55.525 54.840 -0.582 0.000 0.749 39 L CB -0.385 40.882 42.059 -1.320 0.000 0.901 39 L HN 0.195 nan 8.230 nan 0.000 0.433 40 I N -0.065 120.480 120.570 -0.042 0.000 2.127 40 I HA -0.325 3.845 4.170 0.001 0.000 0.241 40 I C 2.480 178.660 176.117 0.104 0.000 1.075 40 I CA 1.542 63.000 61.300 0.264 0.000 1.334 40 I CB -0.372 37.775 38.000 0.244 0.000 1.040 40 I HN 0.281 nan 8.210 nan 0.000 0.405 41 E N 0.596 120.792 120.200 -0.006 0.000 2.058 41 E HA -0.238 4.112 4.350 0.001 0.000 0.194 41 E C 2.227 178.759 176.600 -0.114 0.000 0.997 41 E CA 1.062 57.432 56.400 -0.049 0.000 0.801 41 E CB -0.045 29.618 29.700 -0.062 0.000 0.746 41 E HN 0.265 nan 8.360 nan 0.000 0.450 42 K N 0.638 120.918 120.400 -0.201 0.000 2.026 42 K HA -0.184 4.137 4.320 0.001 0.000 0.208 42 K C 2.204 178.433 176.600 -0.618 0.000 1.048 42 K CA 1.205 57.207 56.287 -0.476 0.000 0.929 42 K CB -0.261 31.979 32.500 -0.433 0.000 0.713 42 K HN 0.019 nan 8.250 nan 0.000 0.439 43 Q N 1.035 120.767 119.800 -0.114 0.000 2.084 43 Q HA -0.036 4.304 4.340 0.001 0.000 0.202 43 Q C 2.076 178.223 176.000 0.245 0.000 0.978 43 Q CA 1.342 57.275 55.803 0.217 0.000 0.844 43 Q CB -0.240 28.843 28.738 0.576 0.000 0.898 43 Q HN 0.274 nan 8.270 nan 0.000 0.426 44 L N 0.094 121.416 121.223 0.166 0.000 2.083 44 L HA -0.147 4.194 4.340 0.001 0.000 0.209 44 L C 2.433 179.410 176.870 0.178 0.000 1.083 44 L CA 1.401 56.345 54.840 0.173 0.000 0.752 44 L CB -0.778 41.324 42.059 0.071 0.000 0.899 44 L HN 0.334 nan 8.230 nan 0.000 0.433 45 S N -0.479 115.253 115.700 0.053 0.000 2.447 45 S HA -0.105 4.365 4.470 0.001 0.000 0.233 45 S C 1.642 176.440 174.600 0.330 0.000 1.006 45 S CA 0.697 58.955 58.200 0.095 0.000 0.957 45 S CB -0.443 62.731 63.200 -0.042 0.000 0.773 45 S HN 0.266 nan 8.310 nan 0.000 0.507 46 F N 1.197 121.309 119.950 0.270 0.000 2.789 46 F HA 0.422 4.950 4.527 0.001 0.000 0.300 46 F C 0.675 176.734 175.800 0.432 0.000 1.132 46 F CA -2.332 55.852 58.000 0.306 0.000 1.404 46 F CB -1.334 37.846 39.000 0.301 0.000 1.114 46 F HN 0.194 nan 8.300 nan 0.000 0.584 47 F N 3.714 123.929 119.950 0.442 0.000 2.580 47 F HA 0.018 4.545 4.527 0.001 0.000 0.398 47 F C 0.244 176.267 175.800 0.372 0.000 1.023 47 F CA -0.430 57.772 58.000 0.336 0.000 1.188 47 F CB 0.151 39.285 39.000 0.223 0.000 1.005 47 F HN 0.115 nan 8.300 nan 0.000 0.546 48 W N 6.830 127.769 121.300 -0.603 0.000 3.062 48 W HA 0.620 5.281 4.660 0.001 0.000 0.336 48 W C -1.637 174.515 176.519 -0.613 0.000 1.224 48 W CA -1.273 55.815 57.345 -0.429 0.000 1.159 48 W CB 1.001 30.367 29.460 -0.156 0.000 1.454 48 W HN 0.317 nan 8.180 nan 0.000 0.569 49 R N 2.308 122.713 120.500 -0.158 0.000 2.439 49 R HA 0.256 4.597 4.340 0.001 0.000 0.310 49 R C -1.559 174.765 176.300 0.041 0.000 0.955 49 R CA -1.737 54.222 56.100 -0.235 0.000 0.853 49 R CB 2.846 33.079 30.300 -0.112 0.000 1.171 49 R HN 0.154 nan 8.270 nan 0.000 0.449 50 P HA -0.243 nan 4.420 nan 0.000 0.215 50 P C 0.952 178.130 177.300 -0.203 0.000 1.157 50 P CA 1.233 64.400 63.100 0.111 0.000 0.874 50 P CB 0.207 31.908 31.700 0.001 0.000 0.790 51 E N 0.970 120.909 120.200 -0.436 0.000 2.396 51 E HA -0.214 4.137 4.350 0.001 0.000 0.200 51 E C 1.065 177.565 176.600 -0.167 0.000 1.023 51 E CA 1.078 57.126 56.400 -0.586 0.000 0.857 51 E CB -0.310 29.191 29.700 -0.332 0.000 0.775 51 E HN 0.337 nan 8.360 nan 0.000 0.525 52 E N 0.025 120.200 120.200 -0.041 0.000 2.479 52 E HA 0.092 4.442 4.350 0.001 0.000 0.193 52 E C -0.457 176.197 176.600 0.089 0.000 1.049 52 E CA -0.218 56.209 56.400 0.046 0.000 0.870 52 E CB 0.975 30.713 29.700 0.064 0.000 0.944 52 E HN -0.001 nan 8.360 nan 0.000 0.492 53 V N 1.884 121.874 119.914 0.126 0.000 2.407 53 V HA 0.060 4.180 4.120 0.001 0.000 0.278 53 V C -0.036 176.181 176.094 0.204 0.000 1.037 53 V CA -0.887 61.505 62.300 0.154 0.000 0.900 53 V CB 1.408 33.327 31.823 0.160 0.000 0.983 53 V HN 0.044 nan 8.190 nan 0.000 0.459 54 D N 4.145 124.620 120.400 0.125 0.000 2.342 54 D HA 0.103 4.744 4.640 0.001 0.000 0.260 54 D C 0.650 176.988 176.300 0.064 0.000 1.278 54 D CA -0.047 54.011 54.000 0.098 0.000 0.910 54 D CB 1.405 42.242 40.800 0.063 0.000 1.079 54 D HN 0.435 nan 8.370 nan 0.000 0.496 55 V N 1.715 121.648 119.914 0.032 0.000 3.177 55 V HA 0.108 4.228 4.120 0.001 0.000 0.342 55 V C 1.616 177.672 176.094 -0.065 0.000 1.379 55 V CA 0.412 62.682 62.300 -0.049 0.000 1.191 55 V CB -0.420 31.304 31.823 -0.165 0.000 1.167 55 V HN 0.432 nan 8.190 nan 0.000 0.471 56 S N 0.743 116.426 115.700 -0.027 0.000 2.368 56 S HA -0.162 4.309 4.470 0.001 0.000 0.224 56 S C 1.988 176.569 174.600 -0.031 0.000 1.029 56 S CA 1.318 59.502 58.200 -0.027 0.000 0.988 56 S CB -0.603 62.595 63.200 -0.004 0.000 0.838 56 S HN 0.594 nan 8.310 nan 0.000 0.462 57 R N 0.930 121.416 120.500 -0.024 0.000 2.316 57 R HA 0.016 4.356 4.340 0.001 0.000 0.202 57 R C 0.724 176.995 176.300 -0.049 0.000 1.029 57 R CA 0.869 56.952 56.100 -0.028 0.000 1.018 57 R CB -0.279 30.011 30.300 -0.016 0.000 0.888 57 R HN 0.399 nan 8.270 nan 0.000 0.471 58 D N -0.187 120.172 120.400 -0.067 0.000 2.224 58 D HA -0.124 4.517 4.640 0.001 0.000 0.205 58 D C 1.781 178.016 176.300 -0.107 0.000 0.965 58 D CA 0.766 54.701 54.000 -0.109 0.000 0.852 58 D CB 0.039 40.762 40.800 -0.129 0.000 0.947 58 D HN 0.138 nan 8.370 nan 0.000 0.494 59 R N 0.354 120.808 120.500 -0.077 0.000 2.073 59 R HA -0.080 4.261 4.340 0.001 0.000 0.234 59 R C 2.181 178.473 176.300 -0.013 0.000 1.134 59 R CA 0.913 56.990 56.100 -0.039 0.000 0.952 59 R CB -0.322 29.956 30.300 -0.037 0.000 0.850 59 R HN 0.150 nan 8.270 nan 0.000 0.433 60 I N 1.377 121.929 120.570 -0.031 0.000 2.118 60 I HA -0.352 3.819 4.170 0.001 0.000 0.241 60 I C 1.819 177.904 176.117 -0.052 0.000 1.070 60 I CA 1.711 62.990 61.300 -0.034 0.000 1.327 60 I CB -0.432 37.550 38.000 -0.031 0.000 1.034 60 I HN 0.248 nan 8.210 nan 0.000 0.405 61 D N -0.051 120.308 120.400 -0.067 0.000 2.106 61 D HA -0.265 4.375 4.640 0.001 0.000 0.191 61 D C 1.957 178.173 176.300 -0.140 0.000 0.997 61 D CA 1.591 55.533 54.000 -0.097 0.000 0.834 61 D CB -0.638 40.093 40.800 -0.115 0.000 0.956 61 D HN 0.381 nan 8.370 nan 0.000 0.448 62 Y N 1.547 121.679 120.300 -0.280 0.000 2.128 62 Y HA -0.231 4.319 4.550 0.001 0.000 0.284 62 Y C 2.247 178.027 175.900 -0.200 0.000 1.154 62 Y CA 1.629 59.529 58.100 -0.334 0.000 1.149 62 Y CB -0.097 38.140 38.460 -0.372 0.000 0.976 62 Y HN -0.094 nan 8.280 nan 0.000 0.505 63 Q N -0.194 119.530 119.800 -0.126 0.000 2.167 63 Q HA -0.075 4.265 4.340 0.001 0.000 0.202 63 Q C 2.418 178.311 176.000 -0.179 0.000 0.970 63 Q CA 1.261 56.974 55.803 -0.150 0.000 0.855 63 Q CB -0.706 28.011 28.738 -0.036 0.000 0.911 63 Q HN 0.615 nan 8.270 nan 0.000 0.438 64 A N 0.465 123.195 122.820 -0.150 0.000 2.119 64 A HA 0.055 4.376 4.320 0.001 0.000 0.216 64 A C 1.135 178.633 177.584 -0.143 0.000 1.152 64 A CA 0.003 51.968 52.037 -0.119 0.000 0.708 64 A CB -0.313 18.639 19.000 -0.081 0.000 0.805 64 A HN 0.242 nan 8.150 nan 0.000 0.460 65 L N 1.716 122.805 121.223 -0.222 0.000 2.485 65 L HA 0.135 4.476 4.340 0.001 0.000 0.275 65 L C -1.847 174.905 176.870 -0.196 0.000 1.207 65 L CA -1.534 53.177 54.840 -0.215 0.000 0.855 65 L CB 0.108 41.979 42.059 -0.313 0.000 1.114 65 L HN 0.173 nan 8.230 nan 0.000 0.485 66 P HA -0.015 nan 4.420 nan 0.000 0.272 66 P C 0.386 177.624 177.300 -0.103 0.000 1.240 66 P CA -0.308 62.746 63.100 -0.076 0.000 0.791 66 P CB 0.751 32.465 31.700 0.023 0.000 0.978 67 E N 1.189 121.378 120.200 -0.019 0.000 2.086 67 E HA -0.317 4.034 4.350 0.001 0.000 0.205 67 E C 1.794 178.408 176.600 0.023 0.000 1.027 67 E CA 2.106 58.499 56.400 -0.010 0.000 0.830 67 E CB -0.422 29.288 29.700 0.017 0.000 0.751 67 E HN 0.706 nan 8.360 nan 0.000 0.456 68 H N -1.161 117.903 119.070 -0.009 0.000 2.423 68 H HA 0.061 4.617 4.556 0.001 0.000 0.297 68 H C 1.798 177.186 175.328 0.100 0.000 1.075 68 H CA 1.248 57.315 56.048 0.031 0.000 1.342 68 H CB -0.116 29.650 29.762 0.007 0.000 1.395 68 H HN 0.235 nan 8.280 nan 0.000 0.530 69 E N 1.047 120.930 120.200 -0.529 0.000 2.112 69 E HA -0.085 4.265 4.350 0.001 0.000 0.190 69 E C 1.972 178.587 176.600 0.025 0.000 0.979 69 E CA 0.511 56.794 56.400 -0.196 0.000 0.814 69 E CB 0.075 29.656 29.700 -0.198 0.000 0.762 69 E HN 0.507 nan 8.360 nan 0.000 0.460 70 K N 0.308 120.638 120.400 -0.117 0.000 2.044 70 K HA -0.215 4.105 4.320 0.001 0.000 0.210 70 K C 2.293 178.958 176.600 0.109 0.000 1.049 70 K CA 1.388 57.602 56.287 -0.122 0.000 0.927 70 K CB -0.336 31.992 32.500 -0.286 0.000 0.713 70 K HN 0.299 nan 8.250 nan 0.000 0.443 71 H N 0.934 119.988 119.070 -0.027 0.000 2.353 71 H HA -0.108 4.448 4.556 0.001 0.000 0.300 71 H C 2.057 177.323 175.328 -0.103 0.000 1.090 71 H CA 1.679 57.688 56.048 -0.066 0.000 1.327 71 H CB 0.012 29.694 29.762 -0.133 0.000 1.383 71 H HN 0.120 nan 8.280 nan 0.000 0.508 72 I N -0.039 120.418 120.570 -0.189 0.000 2.142 72 I HA -0.283 3.887 4.170 0.001 0.000 0.240 72 I C 2.540 178.628 176.117 -0.047 0.000 1.078 72 I CA 1.372 62.531 61.300 -0.236 0.000 1.343 72 I CB -0.523 37.461 38.000 -0.027 0.000 1.046 72 I HN 0.154 nan 8.210 nan 0.000 0.405 73 F N 0.969 120.914 119.950 -0.008 0.000 2.075 73 F HA -0.256 4.272 4.527 0.001 0.000 0.297 73 F C 2.280 178.028 175.800 -0.086 0.000 1.113 73 F CA 1.715 59.631 58.000 -0.139 0.000 1.218 73 F CB -0.153 38.581 39.000 -0.445 0.000 0.984 73 F HN -0.076 nan 8.300 nan 0.000 0.472 74 I N -0.550 120.092 120.570 0.119 0.000 2.353 74 I HA -0.202 3.969 4.170 0.001 0.000 0.248 74 I C 2.385 178.480 176.117 -0.037 0.000 1.119 74 I CA 1.246 62.569 61.300 0.038 0.000 1.417 74 I CB -0.573 37.523 38.000 0.159 0.000 1.078 74 I HN 0.048 nan 8.210 nan 0.000 0.421 75 S N 0.583 116.233 115.700 -0.084 0.000 2.359 75 S HA -0.231 4.239 4.470 0.001 0.000 0.224 75 S C 1.868 176.605 174.600 0.228 0.000 1.035 75 S CA 1.781 59.989 58.200 0.014 0.000 1.018 75 S CB -0.622 62.355 63.200 -0.371 0.000 0.876 75 S HN 0.555 nan 8.310 nan 0.000 0.448 76 N N 1.230 119.962 118.700 0.054 0.000 2.069 76 N HA -0.085 4.656 4.740 0.001 0.000 0.191 76 N C 1.644 177.149 175.510 -0.009 0.000 1.031 76 N CA 0.960 54.077 53.050 0.111 0.000 0.852 76 N CB -0.486 37.960 38.487 -0.067 0.000 1.018 76 N HN 0.227 nan 8.380 nan 0.000 0.423 77 L N 1.181 122.276 121.223 -0.212 0.000 2.046 77 L HA -0.056 4.284 4.340 0.001 0.000 0.208 77 L C 1.791 178.623 176.870 -0.064 0.000 1.077 77 L CA 1.768 56.480 54.840 -0.215 0.000 0.747 77 L CB -0.651 41.198 42.059 -0.350 0.000 0.896 77 L HN 0.131 nan 8.230 nan 0.000 0.432 78 K N -1.891 118.505 120.400 -0.006 0.000 2.097 78 K HA -0.232 4.088 4.320 0.001 0.000 0.206 78 K C 2.132 178.786 176.600 0.090 0.000 1.049 78 K CA 1.630 57.946 56.287 0.048 0.000 0.933 78 K CB -0.439 32.115 32.500 0.091 0.000 0.717 78 K HN 0.300 nan 8.250 nan 0.000 0.442 79 Y N 2.459 122.722 120.300 -0.061 0.000 2.163 79 Y HA -0.196 4.355 4.550 0.001 0.000 0.288 79 Y C 2.065 177.800 175.900 -0.275 0.000 1.136 79 Y CA 1.422 59.382 58.100 -0.234 0.000 1.147 79 Y CB -0.274 37.959 38.460 -0.378 0.000 0.987 79 Y HN 0.084 nan 8.280 nan 0.000 0.509 80 Q N -1.087 118.549 119.800 -0.272 0.000 2.096 80 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 80 Q C 2.049 178.048 176.000 -0.002 0.000 0.982 80 Q CA 2.297 57.945 55.803 -0.258 0.000 0.850 80 Q CB -0.342 28.419 28.738 0.039 0.000 0.901 80 Q HN 0.411 nan 8.270 nan 0.000 0.422 81 T N 1.967 116.536 114.554 0.026 0.000 2.746 81 T HA -0.117 4.234 4.350 0.001 0.000 0.267 81 T C 1.693 176.426 174.700 0.056 0.000 1.039 81 T CA 0.766 62.923 62.100 0.094 0.000 1.142 81 T CB -0.237 68.713 68.868 0.138 0.000 0.866 81 T HN 0.218 nan 8.240 nan 0.000 0.444 82 L N 1.126 122.344 121.223 -0.008 0.000 1.989 82 L HA -0.074 4.267 4.340 0.001 0.000 0.211 82 L C 2.276 179.101 176.870 -0.075 0.000 1.071 82 L CA 1.892 56.712 54.840 -0.032 0.000 0.749 82 L CB -0.939 41.100 42.059 -0.033 0.000 0.890 82 L HN 0.325 nan 8.230 nan 0.000 0.431 83 L N -0.138 120.961 121.223 -0.208 0.000 2.042 83 L HA -0.240 4.101 4.340 0.001 0.000 0.210 83 L C 2.048 178.986 176.870 0.112 0.000 1.076 83 L CA 1.552 56.291 54.840 -0.168 0.000 0.749 83 L CB -0.572 41.140 42.059 -0.578 0.000 0.893 83 L HN 0.288 nan 8.230 nan 0.000 0.432 84 D N -1.310 119.217 120.400 0.211 0.000 2.348 84 D HA -0.030 4.610 4.640 0.001 0.000 0.211 84 D C 2.284 178.612 176.300 0.047 0.000 0.998 84 D CA 0.366 54.478 54.000 0.187 0.000 0.873 84 D CB 0.375 41.339 40.800 0.274 0.000 0.925 84 D HN 0.051 nan 8.370 nan 0.000 0.524 85 S N 0.227 115.943 115.700 0.027 0.000 2.368 85 S HA -0.081 4.390 4.470 0.001 0.000 0.225 85 S C 2.056 176.615 174.600 -0.068 0.000 1.030 85 S CA 0.594 58.780 58.200 -0.024 0.000 0.999 85 S CB 0.032 63.225 63.200 -0.011 0.000 0.844 85 S HN 0.282 nan 8.310 nan 0.000 0.459 86 I N 1.330 121.868 120.570 -0.053 0.000 2.202 86 I HA -0.166 4.005 4.170 0.001 0.000 0.242 86 I C 2.599 178.608 176.117 -0.180 0.000 1.091 86 I CA 1.012 62.253 61.300 -0.097 0.000 1.368 86 I CB -0.263 37.730 38.000 -0.012 0.000 1.058 86 I HN 0.217 nan 8.210 nan 0.000 0.410 87 Q N 0.552 120.297 119.800 -0.092 0.000 2.297 87 Q HA -0.074 4.267 4.340 0.001 0.000 0.204 87 Q C 2.248 178.063 176.000 -0.309 0.000 0.962 87 Q CA 1.352 57.057 55.803 -0.164 0.000 0.879 87 Q CB -0.484 28.266 28.738 0.021 0.000 0.947 87 Q HN 0.613 nan 8.270 nan 0.000 0.462 88 G N 2.032 110.698 108.800 -0.224 0.000 2.459 88 G HA2 -0.299 3.662 3.960 0.001 0.000 0.217 88 G HA3 -0.299 3.662 3.960 0.001 0.000 0.217 88 G C 1.550 176.280 174.900 -0.284 0.000 1.183 88 G CA 1.127 46.080 45.100 -0.244 0.000 0.776 88 G HN 0.445 nan 8.290 nan 0.000 0.552 89 R N -0.560 119.775 120.500 -0.275 0.000 2.128 89 R HA 0.264 4.604 4.340 0.001 0.000 0.211 89 R C 2.438 178.513 176.300 -0.375 0.000 1.067 89 R CA 1.227 57.162 56.100 -0.274 0.000 1.010 89 R CB -0.514 29.658 30.300 -0.213 0.000 0.922 89 R HN 0.188 nan 8.270 nan 0.000 0.457 90 S N 1.982 117.363 115.700 -0.532 0.000 2.368 90 S HA 0.012 4.483 4.470 0.001 0.000 0.224 90 S C -0.992 173.197 174.600 -0.685 0.000 1.029 90 S CA 1.128 58.828 58.200 -0.833 0.000 0.988 90 S CB -0.760 61.422 63.200 -1.696 0.000 0.838 90 S HN 0.271 nan 8.310 nan 0.000 0.462 91 P HA -0.035 nan 4.420 nan 0.000 0.218 91 P C 1.025 178.140 177.300 -0.308 0.000 1.148 91 P CA 0.947 63.752 63.100 -0.493 0.000 0.822 91 P CB -0.075 30.987 31.700 -1.063 0.000 0.784 92 N N -0.921 117.591 118.700 -0.314 0.000 2.135 92 N HA -0.075 4.666 4.740 0.001 0.000 0.186 92 N C 1.687 177.111 175.510 -0.143 0.000 1.027 92 N CA 1.065 54.000 53.050 -0.193 0.000 0.849 92 N CB -0.960 37.420 38.487 -0.178 0.000 1.002 92 N HN -0.012 nan 8.380 nan 0.000 0.425 93 V N 1.011 120.820 119.914 -0.175 0.000 2.453 93 V HA -0.053 4.068 4.120 0.001 0.000 0.247 93 V C 2.222 178.267 176.094 -0.083 0.000 1.048 93 V CA 1.729 63.952 62.300 -0.129 0.000 1.049 93 V CB -0.729 31.006 31.823 -0.146 0.000 0.672 93 V HN 0.273 nan 8.190 nan 0.000 0.457 94 A N -0.591 122.186 122.820 -0.073 0.000 1.924 94 A HA 0.183 4.504 4.320 0.001 0.000 0.211 94 A C 2.092 179.703 177.584 0.046 0.000 1.198 94 A CA 0.881 52.939 52.037 0.035 0.000 0.657 94 A CB -0.146 18.976 19.000 0.203 0.000 0.852 94 A HN 0.450 nan 8.150 nan 0.000 0.454 95 L N -1.400 119.852 121.223 0.047 0.000 2.286 95 L HA 0.110 4.451 4.340 0.001 0.000 0.203 95 L C 2.312 179.250 176.870 0.113 0.000 1.068 95 L CA 0.157 55.066 54.840 0.114 0.000 0.811 95 L CB -0.449 41.729 42.059 0.198 0.000 0.989 95 L HN 0.292 nan 8.230 nan 0.000 0.467 96 L N 1.310 122.558 121.223 0.043 0.000 2.013 96 L HA -0.141 4.199 4.340 0.001 0.000 0.212 96 L C -0.464 176.437 176.870 0.052 0.000 1.073 96 L CA 2.285 57.148 54.840 0.040 0.000 0.753 96 L CB -1.385 40.674 42.059 0.001 0.000 0.890 96 L HN 0.115 nan 8.230 nan 0.000 0.432 97 P HA -0.103 nan 4.420 nan 0.000 0.228 97 P C 1.376 178.749 177.300 0.121 0.000 1.151 97 P CA 1.244 64.257 63.100 -0.144 0.000 0.770 97 P CB 0.030 31.610 31.700 -0.200 0.000 0.786 98 L N -2.492 118.809 121.223 0.131 0.000 2.664 98 L HA 0.228 4.568 4.340 0.001 0.000 0.233 98 L C 0.924 177.868 176.870 0.124 0.000 1.113 98 L CA -0.264 54.638 54.840 0.103 0.000 0.896 98 L CB 0.063 42.026 42.059 -0.160 0.000 1.163 98 L HN -0.126 nan 8.230 nan 0.000 0.497 99 I N -0.044 120.597 120.570 0.118 0.000 2.519 99 I HA 0.025 4.195 4.170 0.001 0.000 0.287 99 I C 0.951 177.063 176.117 -0.008 0.000 1.047 99 I CA 0.320 61.594 61.300 -0.044 0.000 1.381 99 I CB 1.468 39.414 38.000 -0.090 0.000 1.417 99 I HN 0.064 nan 8.210 nan 0.000 0.540 100 S N 4.849 120.504 115.700 -0.076 0.000 2.847 100 S HA 0.370 4.840 4.470 0.001 0.000 0.254 100 S C -0.058 174.507 174.600 -0.058 0.000 1.039 100 S CA -0.529 57.657 58.200 -0.022 0.000 1.113 100 S CB -0.416 62.812 63.200 0.046 0.000 1.092 100 S HN 0.530 nan 8.310 nan 0.000 0.620 101 I N -1.724 118.787 120.570 -0.098 0.000 2.509 101 I HA 0.579 4.749 4.170 0.001 0.000 0.293 101 I C -2.308 173.760 176.117 -0.081 0.000 1.020 101 I CA -2.847 58.403 61.300 -0.084 0.000 1.088 101 I CB 2.089 40.053 38.000 -0.059 0.000 1.267 101 I HN -0.289 nan 8.210 nan 0.000 0.430 102 P HA -0.141 nan 4.420 nan 0.000 0.216 102 P C 1.012 178.312 177.300 -0.000 0.000 1.153 102 P CA 1.404 64.447 63.100 -0.096 0.000 0.848 102 P CB 0.223 31.787 31.700 -0.226 0.000 0.787 103 E N -0.293 119.937 120.200 0.050 0.000 2.110 103 E HA -0.142 4.209 4.350 0.001 0.000 0.193 103 E C 2.075 178.787 176.600 0.187 0.000 0.988 103 E CA 0.738 57.262 56.400 0.208 0.000 0.804 103 E CB -0.873 28.977 29.700 0.250 0.000 0.745 103 E HN 0.193 nan 8.360 nan 0.000 0.458 104 L N 1.590 122.792 121.223 -0.035 0.000 2.072 104 L HA -0.100 4.241 4.340 0.001 0.000 0.205 104 L C 2.277 179.127 176.870 -0.034 0.000 1.079 104 L CA 1.775 56.454 54.840 -0.269 0.000 0.752 104 L CB -0.448 41.253 42.059 -0.597 0.000 0.906 104 L HN 0.058 nan 8.230 nan 0.000 0.436 105 E N -1.160 119.034 120.200 -0.010 0.000 2.038 105 E HA -0.242 4.109 4.350 0.001 0.000 0.195 105 E C 1.822 178.484 176.600 0.103 0.000 1.000 105 E CA 2.017 58.439 56.400 0.038 0.000 0.803 105 E CB -0.070 29.648 29.700 0.030 0.000 0.750 105 E HN 0.526 nan 8.360 nan 0.000 0.448 106 T N 0.789 115.454 114.554 0.184 0.000 2.904 106 T HA -0.149 4.202 4.350 0.001 0.000 0.267 106 T C 1.156 176.012 174.700 0.260 0.000 1.059 106 T CA 0.968 63.208 62.100 0.233 0.000 1.137 106 T CB -0.397 68.701 68.868 0.384 0.000 0.879 106 T HN 0.443 nan 8.240 nan 0.000 0.467 107 W N 1.668 123.053 121.300 0.141 0.000 2.355 107 W HA -0.196 4.465 4.660 0.001 0.000 0.309 107 W C 1.768 178.441 176.519 0.256 0.000 1.206 107 W CA 0.689 58.145 57.345 0.184 0.000 1.284 107 W CB -0.481 29.090 29.460 0.186 0.000 1.145 107 W HN 0.012 nan 8.180 nan 0.000 0.502 108 V N 1.648 121.544 119.914 -0.030 0.000 2.332 108 V HA -0.321 3.799 4.120 0.001 0.000 0.248 108 V C 2.261 178.251 176.094 -0.173 0.000 1.055 108 V CA 2.424 64.687 62.300 -0.063 0.000 1.038 108 V CB -0.863 30.996 31.823 0.060 0.000 0.651 108 V HN 0.214 nan 8.190 nan 0.000 0.450 109 E N -0.447 119.701 120.200 -0.086 0.000 2.107 109 E HA -0.151 4.200 4.350 0.001 0.000 0.191 109 E C 2.266 178.832 176.600 -0.057 0.000 0.982 109 E CA 1.656 58.011 56.400 -0.074 0.000 0.809 109 E CB -0.248 29.443 29.700 -0.015 0.000 0.756 109 E HN 0.600 nan 8.360 nan 0.000 0.459 110 T N 0.727 115.251 114.554 -0.050 0.000 2.812 110 T HA -0.152 4.198 4.350 0.001 0.000 0.264 110 T C 1.256 175.921 174.700 -0.058 0.000 1.042 110 T CA 1.014 63.132 62.100 0.030 0.000 1.140 110 T CB -0.304 68.647 68.868 0.138 0.000 0.870 110 T HN 0.354 nan 8.240 nan 0.000 0.445 111 W N 2.749 123.610 121.300 -0.733 0.000 2.333 111 W HA -0.021 4.640 4.660 0.001 0.000 0.316 111 W C 2.536 178.726 176.519 -0.549 0.000 1.215 111 W CA 0.857 57.654 57.345 -0.914 0.000 1.278 111 W CB -1.136 27.518 29.460 -1.343 0.000 1.154 111 W HN 0.241 nan 8.180 nan 0.000 0.486 112 A N -0.018 122.504 122.820 -0.497 0.000 1.933 112 A HA -0.186 4.135 4.320 0.001 0.000 0.218 112 A C 2.083 179.511 177.584 -0.260 0.000 1.175 112 A CA 1.651 53.389 52.037 -0.499 0.000 0.628 112 A CB -1.578 17.159 19.000 -0.438 0.000 0.814 112 A HN 0.478 nan 8.150 nan 0.000 0.444 113 F N 2.173 121.981 119.950 -0.237 0.000 2.102 113 F HA -0.211 4.316 4.527 0.001 0.000 0.298 113 F C 2.669 178.371 175.800 -0.164 0.000 1.105 113 F CA 2.071 59.976 58.000 -0.158 0.000 1.239 113 F CB -0.555 38.393 39.000 -0.087 0.000 0.991 113 F HN 0.307 nan 8.300 nan 0.000 0.474 114 S N -0.130 115.357 115.700 -0.355 0.000 2.399 114 S HA -0.198 4.272 4.470 0.001 0.000 0.231 114 S C 1.789 175.962 174.600 -0.712 0.000 1.022 114 S CA 1.275 59.196 58.200 -0.465 0.000 0.983 114 S CB -0.717 62.508 63.200 0.041 0.000 0.803 114 S HN 0.564 nan 8.310 nan 0.000 0.480 115 E N 1.656 121.538 120.200 -0.530 0.000 2.106 115 E HA -0.101 4.249 4.350 0.001 0.000 0.192 115 E C 2.549 178.937 176.600 -0.353 0.000 0.984 115 E CA 1.671 57.800 56.400 -0.453 0.000 0.806 115 E CB -1.106 28.424 29.700 -0.283 0.000 0.750 115 E HN 0.937 nan 8.360 nan 0.000 0.458 116 T N 0.224 114.548 114.554 -0.384 0.000 2.759 116 T HA -0.127 4.223 4.350 0.001 0.000 0.269 116 T C 1.977 176.466 174.700 -0.352 0.000 1.042 116 T CA 0.808 62.721 62.100 -0.311 0.000 1.140 116 T CB -0.185 68.525 68.868 -0.262 0.000 0.864 116 T HN -0.044 nan 8.240 nan 0.000 0.455 117 I N 2.044 122.272 120.570 -0.571 0.000 2.226 117 I HA -0.135 4.035 4.170 0.001 0.000 0.245 117 I C 2.482 178.422 176.117 -0.295 0.000 1.100 117 I CA 1.457 62.408 61.300 -0.581 0.000 1.374 117 I CB -1.592 35.856 38.000 -0.921 0.000 1.057 117 I HN 0.506 nan 8.210 nan 0.000 0.413 118 H N 0.159 119.097 119.070 -0.220 0.000 2.321 118 H HA -0.114 4.443 4.556 0.001 0.000 0.300 118 H C 2.529 177.868 175.328 0.018 0.000 1.087 118 H CA 1.343 57.389 56.048 -0.005 0.000 1.319 118 H CB -0.004 29.787 29.762 0.049 0.000 1.379 118 H HN 0.229 nan 8.280 nan 0.000 0.501 119 S N 0.620 116.382 115.700 0.102 0.000 2.365 119 S HA -0.182 4.288 4.470 0.001 0.000 0.225 119 S C 2.051 176.684 174.600 0.057 0.000 1.039 119 S CA 1.243 59.484 58.200 0.069 0.000 1.033 119 S CB -0.184 63.014 63.200 -0.003 0.000 0.887 119 S HN 0.388 nan 8.310 nan 0.000 0.447 120 R N 1.441 121.933 120.500 -0.014 0.000 2.096 120 R HA -0.026 4.315 4.340 0.001 0.000 0.235 120 R C 1.664 178.002 176.300 0.064 0.000 1.127 120 R CA 1.043 57.134 56.100 -0.014 0.000 0.968 120 R CB -0.475 29.761 30.300 -0.106 0.000 0.861 120 R HN 0.529 nan 8.270 nan 0.000 0.440 124 H N 1.690 120.818 119.070 0.096 0.000 2.352 124 H HA 0.168 4.724 4.556 0.001 0.000 0.299 124 H C 1.865 177.221 175.328 0.046 0.000 1.097 124 H CA 2.020 58.108 56.048 0.067 0.000 1.311 124 H CB -0.352 29.451 29.762 0.068 0.000 1.377 124 H HN 0.431 nan 8.280 nan 0.000 0.504 125 I N -0.544 120.017 120.570 -0.015 0.000 2.162 125 I HA -0.200 3.970 4.170 0.001 0.000 0.238 125 I C 2.333 178.373 176.117 -0.127 0.000 1.076 125 I CA 1.178 62.418 61.300 -0.100 0.000 1.353 125 I CB -0.266 37.730 38.000 -0.006 0.000 1.063 125 I HN 0.204 nan 8.210 nan 0.000 0.408 126 I N 1.117 121.628 120.570 -0.098 0.000 2.118 126 I HA -0.337 3.834 4.170 0.001 0.000 0.241 126 I C 2.727 178.761 176.117 -0.139 0.000 1.070 126 I CA 1.902 63.094 61.300 -0.180 0.000 1.327 126 I CB -0.482 37.340 38.000 -0.296 0.000 1.034 126 I HN 0.288 nan 8.210 nan 0.000 0.405 127 R N 0.666 121.141 120.500 -0.041 0.000 2.241 127 R HA -0.070 4.271 4.340 0.001 0.000 0.224 127 R C 1.541 177.807 176.300 -0.057 0.000 1.101 127 R CA 1.382 57.477 56.100 -0.010 0.000 0.995 127 R CB -0.587 29.752 30.300 0.066 0.000 0.870 127 R HN 0.356 nan 8.270 nan 0.000 0.463 128 N N 0.639 119.269 118.700 -0.116 0.000 2.299 128 N HA 0.095 4.836 4.740 0.001 0.000 0.187 128 N C 1.384 176.812 175.510 -0.137 0.000 1.099 128 N CA 0.868 53.837 53.050 -0.135 0.000 0.867 128 N CB 0.652 39.006 38.487 -0.221 0.000 0.974 128 N HN 0.548 nan 8.380 nan 0.000 0.477 129 I N -4.043 116.421 120.570 -0.176 0.000 4.471 129 I HA 0.282 4.452 4.170 0.001 0.000 0.326 129 I C 0.292 176.295 176.117 -0.189 0.000 1.300 129 I CA -0.002 61.168 61.300 -0.217 0.000 1.237 129 I CB 0.499 38.261 38.000 -0.398 0.000 1.195 129 I HN -0.350 nan 8.210 nan 0.000 0.427 130 V N 2.511 122.315 119.914 -0.183 0.000 2.732 130 V HA 0.299 4.420 4.120 0.001 0.000 0.310 130 V C 0.533 176.603 176.094 -0.040 0.000 1.053 130 V CA -0.230 62.002 62.300 -0.112 0.000 0.957 130 V CB 1.848 33.564 31.823 -0.178 0.000 1.018 130 V HN 0.257 nan 8.190 nan 0.000 0.452 131 N N 1.500 120.200 118.700 0.001 0.000 2.173 131 N HA -0.018 4.722 4.740 0.001 0.000 0.184 131 N C 0.138 175.652 175.510 0.007 0.000 1.025 131 N CA 0.678 53.733 53.050 0.009 0.000 0.852 131 N CB 0.088 38.588 38.487 0.021 0.000 0.998 131 N HN 0.622 nan 8.380 nan 0.000 0.427 132 D N -0.412 119.992 120.400 0.006 0.000 2.432 132 D HA 0.274 4.914 4.640 0.001 0.000 0.265 132 D C -2.041 174.260 176.300 0.002 0.000 1.160 132 D CA -2.410 51.599 54.000 0.015 0.000 0.911 132 D CB 1.130 41.944 40.800 0.023 0.000 1.052 132 D HN -0.107 nan 8.370 nan 0.000 0.508 133 P HA -0.137 nan 4.420 nan 0.000 0.217 133 P C 1.257 178.590 177.300 0.055 0.000 1.148 133 P CA 0.921 64.010 63.100 -0.018 0.000 0.834 133 P CB 0.403 32.175 31.700 0.120 0.000 0.783 134 S N -0.858 114.929 115.700 0.145 0.000 2.382 134 S HA -0.116 4.354 4.470 0.001 0.000 0.228 134 S C 1.985 176.654 174.600 0.115 0.000 1.027 134 S CA 1.212 59.524 58.200 0.186 0.000 0.991 134 S CB -1.213 62.061 63.200 0.123 0.000 0.823 134 S HN -0.008 nan 8.310 nan 0.000 0.469 135 V N 1.631 121.575 119.914 0.051 0.000 2.332 135 V HA -0.176 3.945 4.120 0.001 0.000 0.248 135 V C 2.324 178.423 176.094 0.009 0.000 1.055 135 V CA 1.583 63.903 62.300 0.033 0.000 1.038 135 V CB -0.887 30.950 31.823 0.024 0.000 0.651 135 V HN 0.354 nan 8.190 nan 0.000 0.450 136 V N -0.781 119.088 119.914 -0.076 0.000 2.261 136 V HA -0.228 3.892 4.120 0.001 0.000 0.246 136 V C 2.217 178.234 176.094 -0.129 0.000 1.047 136 V CA 2.168 64.367 62.300 -0.168 0.000 1.015 136 V CB -0.802 30.797 31.823 -0.374 0.000 0.642 136 V HN 0.417 nan 8.190 nan 0.000 0.446 137 F N 0.733 120.696 119.950 0.021 0.000 2.134 137 F HA -0.131 4.396 4.527 0.001 0.000 0.299 137 F C 2.330 178.142 175.800 0.021 0.000 1.097 137 F CA 1.480 59.491 58.000 0.018 0.000 1.264 137 F CB -0.853 38.154 39.000 0.010 0.000 1.001 137 F HN 0.204 nan 8.300 nan 0.000 0.479 138 D N -0.075 120.443 120.400 0.196 0.000 2.117 138 D HA -0.200 4.441 4.640 0.001 0.000 0.197 138 D C 1.844 178.200 176.300 0.092 0.000 0.987 138 D CA 1.540 55.612 54.000 0.120 0.000 0.829 138 D CB -0.593 40.262 40.800 0.090 0.000 0.961 138 D HN 0.268 nan 8.370 nan 0.000 0.460 139 D N -0.024 120.425 120.400 0.082 0.000 2.178 139 D HA -0.071 4.569 4.640 0.001 0.000 0.201 139 D C 2.107 178.456 176.300 0.082 0.000 0.980 139 D CA 0.399 54.444 54.000 0.076 0.000 0.842 139 D CB -0.078 40.767 40.800 0.075 0.000 0.948 139 D HN 0.160 nan 8.370 nan 0.000 0.472 140 I N -0.423 120.202 120.570 0.092 0.000 2.208 140 I HA -0.266 3.904 4.170 0.001 0.000 0.245 140 I C 2.169 178.329 176.117 0.071 0.000 1.097 140 I CA 0.688 62.043 61.300 0.093 0.000 1.363 140 I CB -0.167 37.906 38.000 0.121 0.000 1.051 140 I HN 0.014 nan 8.210 nan 0.000 0.413 141 V N 0.343 120.298 119.914 0.070 0.000 2.488 141 V HA -0.179 3.941 4.120 0.001 0.000 0.246 141 V C 2.466 178.583 176.094 0.038 0.000 1.046 141 V CA 2.261 64.590 62.300 0.047 0.000 1.053 141 V CB -0.885 30.964 31.823 0.044 0.000 0.679 141 V HN 0.628 nan 8.190 nan 0.000 0.458 142 T N -2.951 111.629 114.554 0.044 0.000 3.037 142 T HA 0.035 4.386 4.350 0.001 0.000 0.252 142 T C 1.033 175.754 174.700 0.034 0.000 1.073 142 T CA -0.030 62.092 62.100 0.036 0.000 1.091 142 T CB -0.392 68.500 68.868 0.040 0.000 0.935 142 T HN 0.356 nan 8.240 nan 0.000 0.488 143 N N 2.336 121.063 118.700 0.045 0.000 2.411 143 N HA -0.050 4.691 4.740 0.001 0.000 0.265 143 N C 0.744 176.255 175.510 0.002 0.000 1.266 143 N CA 0.327 53.402 53.050 0.042 0.000 0.889 143 N CB 0.754 39.288 38.487 0.078 0.000 1.069 143 N HN 0.480 nan 8.380 nan 0.000 0.476 144 E N 2.348 122.538 120.200 -0.016 0.000 2.150 144 E HA -0.178 4.172 4.350 0.001 0.000 0.193 144 E C 1.302 177.856 176.600 -0.076 0.000 0.985 144 E CA 0.923 57.302 56.400 -0.036 0.000 0.814 144 E CB 0.242 29.927 29.700 -0.025 0.000 0.752 144 E HN 0.685 nan 8.360 nan 0.000 0.466 145 Q N 0.293 120.006 119.800 -0.146 0.000 2.119 145 Q HA -0.107 4.234 4.340 0.001 0.000 0.201 145 Q C 2.290 178.205 176.000 -0.141 0.000 0.972 145 Q CA 0.955 56.644 55.803 -0.190 0.000 0.847 145 Q CB -0.231 28.211 28.738 -0.493 0.000 0.903 145 Q HN 0.400 nan 8.270 nan 0.000 0.433 146 I N 0.953 121.459 120.570 -0.106 0.000 2.233 146 I HA -0.238 3.933 4.170 0.001 0.000 0.243 146 I C 2.564 178.629 176.117 -0.087 0.000 1.093 146 I CA 0.962 62.178 61.300 -0.140 0.000 1.380 146 I CB -0.284 37.702 38.000 -0.025 0.000 1.067 146 I HN 0.167 nan 8.210 nan 0.000 0.413 147 Q N 0.997 120.770 119.800 -0.045 0.000 2.170 147 Q HA -0.207 4.134 4.340 0.001 0.000 0.203 147 Q C 2.148 178.130 176.000 -0.030 0.000 0.976 147 Q CA 1.258 57.046 55.803 -0.024 0.000 0.858 147 Q CB -0.146 28.585 28.738 -0.011 0.000 0.907 147 Q HN 0.526 nan 8.270 nan 0.000 0.433 148 K N 0.371 120.742 120.400 -0.048 0.000 2.044 148 K HA -0.201 4.119 4.320 0.001 0.000 0.210 148 K C 2.177 178.753 176.600 -0.039 0.000 1.049 148 K CA 1.521 57.782 56.287 -0.042 0.000 0.927 148 K CB -0.114 32.355 32.500 -0.052 0.000 0.713 148 K HN 0.036 nan 8.250 nan 0.000 0.443 149 R N 0.279 120.737 120.500 -0.069 0.000 2.073 149 R HA -0.011 4.330 4.340 0.001 0.000 0.229 149 R C 2.313 178.617 176.300 0.006 0.000 1.120 149 R CA 1.168 57.242 56.100 -0.043 0.000 0.967 149 R CB -0.465 29.781 30.300 -0.089 0.000 0.862 149 R HN 0.228 nan 8.270 nan 0.000 0.436 150 A N 1.311 124.134 122.820 0.004 0.000 1.892 150 A HA -0.292 4.028 4.320 0.001 0.000 0.218 150 A C 2.098 179.698 177.584 0.026 0.000 1.188 150 A CA 1.903 53.950 52.037 0.017 0.000 0.631 150 A CB -0.664 18.342 19.000 0.009 0.000 0.822 150 A HN 0.492 nan 8.150 nan 0.000 0.447 151 E N -0.379 119.829 120.200 0.013 0.000 2.049 151 E HA -0.191 4.159 4.350 0.001 0.000 0.198 151 E C 2.105 178.717 176.600 0.021 0.000 1.007 151 E CA 1.654 58.061 56.400 0.011 0.000 0.809 151 E CB -0.591 29.108 29.700 -0.002 0.000 0.749 151 E HN 0.476 nan 8.360 nan 0.000 0.450 152 G N 1.132 109.951 108.800 0.032 0.000 2.404 152 G HA2 -0.207 3.753 3.960 0.001 0.000 0.215 152 G HA3 -0.207 3.753 3.960 0.001 0.000 0.215 152 G C 1.707 176.700 174.900 0.155 0.000 1.174 152 G CA 0.957 46.096 45.100 0.065 0.000 0.780 152 G HN 0.284 nan 8.290 nan 0.000 0.537 153 I N 1.721 122.371 120.570 0.133 0.000 2.179 153 I HA -0.203 3.967 4.170 0.001 0.000 0.242 153 I C 3.215 179.453 176.117 0.202 0.000 1.088 153 I CA 1.627 63.020 61.300 0.155 0.000 1.357 153 I CB -0.213 37.836 38.000 0.081 0.000 1.051 153 I HN 0.337 nan 8.210 nan 0.000 0.409 154 S N -0.613 115.183 115.700 0.160 0.000 2.399 154 S HA -0.211 4.260 4.470 0.001 0.000 0.231 154 S C 2.143 176.834 174.600 0.152 0.000 1.022 154 S CA 1.434 59.742 58.200 0.179 0.000 0.983 154 S CB -0.657 62.598 63.200 0.092 0.000 0.803 154 S HN 0.437 nan 8.310 nan 0.000 0.480 155 S N 0.519 116.260 115.700 0.069 0.000 2.370 155 S HA -0.137 4.334 4.470 0.001 0.000 0.226 155 S C 1.665 176.229 174.600 -0.060 0.000 1.033 155 S CA 1.207 59.389 58.200 -0.030 0.000 1.011 155 S CB -0.775 62.346 63.200 -0.132 0.000 0.852 155 S HN 0.658 nan 8.310 nan 0.000 0.457 156 Y N 0.026 120.311 120.300 -0.026 0.000 2.207 156 Y HA -0.116 4.435 4.550 0.001 0.000 0.287 156 Y C 2.229 178.081 175.900 -0.079 0.000 1.156 156 Y CA 1.854 59.901 58.100 -0.089 0.000 1.182 156 Y CB -0.670 37.679 38.460 -0.185 0.000 0.979 156 Y HN 0.334 nan 8.280 nan 0.000 0.521 157 Y N 0.100 120.477 120.300 0.128 0.000 2.184 157 Y HA -0.205 4.346 4.550 0.001 0.000 0.290 157 Y C 2.198 178.112 175.900 0.024 0.000 1.129 157 Y CA 1.373 59.505 58.100 0.053 0.000 1.144 157 Y CB -0.676 37.795 38.460 0.019 0.000 0.995 157 Y HN 0.095 nan 8.280 nan 0.000 0.513 158 D N -0.097 120.413 120.400 0.183 0.000 2.117 158 D HA -0.151 4.490 4.640 0.001 0.000 0.197 158 D C 1.903 178.245 176.300 0.070 0.000 0.987 158 D CA 1.433 55.490 54.000 0.094 0.000 0.829 158 D CB -0.296 40.539 40.800 0.059 0.000 0.961 158 D HN 0.465 nan 8.370 nan 0.000 0.460 159 E N -0.139 120.089 120.200 0.047 0.000 2.150 159 E HA -0.127 4.223 4.350 0.001 0.000 0.193 159 E C 2.010 178.645 176.600 0.058 0.000 0.985 159 E CA 0.170 56.590 56.400 0.033 0.000 0.814 159 E CB -0.012 29.674 29.700 -0.024 0.000 0.752 159 E HN 0.109 nan 8.360 nan 0.000 0.466 160 L N 1.057 122.324 121.223 0.073 0.000 2.027 160 L HA -0.140 4.201 4.340 0.001 0.000 0.206 160 L C 1.991 178.913 176.870 0.087 0.000 1.074 160 L CA 1.516 56.404 54.840 0.080 0.000 0.745 160 L CB -0.248 41.863 42.059 0.086 0.000 0.898 160 L HN 0.077 nan 8.230 nan 0.000 0.433 161 I N -0.486 120.138 120.570 0.090 0.000 2.179 161 I HA -0.283 3.887 4.170 0.001 0.000 0.242 161 I C 2.588 178.746 176.117 0.069 0.000 1.088 161 I CA 1.667 63.008 61.300 0.067 0.000 1.357 161 I CB -0.449 37.579 38.000 0.047 0.000 1.051 161 I HN 0.415 nan 8.210 nan 0.000 0.409 162 E N 0.825 121.076 120.200 0.085 0.000 2.051 162 E HA -0.267 4.084 4.350 0.001 0.000 0.192 162 E C 2.331 179.066 176.600 0.225 0.000 0.991 162 E CA 1.352 57.824 56.400 0.120 0.000 0.799 162 E CB -0.049 29.740 29.700 0.148 0.000 0.748 162 E HN 0.400 nan 8.360 nan 0.000 0.449 163 M N 0.108 119.832 119.600 0.208 0.000 2.319 163 M HA -0.110 4.370 4.480 0.001 0.000 0.265 163 M C 1.915 178.349 176.300 0.224 0.000 1.068 163 M CA 1.128 56.570 55.300 0.236 0.000 1.118 163 M CB 0.105 32.773 32.600 0.112 0.000 1.395 163 M HN 0.077 nan 8.290 nan 0.000 0.435 164 T N -0.170 114.475 114.554 0.152 0.000 2.821 164 T HA -0.088 4.262 4.350 0.001 0.000 0.267 164 T C 1.821 176.576 174.700 0.092 0.000 1.046 164 T CA 1.716 63.887 62.100 0.118 0.000 1.139 164 T CB -0.103 68.800 68.868 0.057 0.000 0.871 164 T HN 0.399 nan 8.240 nan 0.000 0.454 165 S N 0.366 116.116 115.700 0.084 0.000 2.368 165 S HA -0.072 4.398 4.470 0.001 0.000 0.225 165 S C 1.764 176.361 174.600 -0.004 0.000 1.030 165 S CA 1.015 59.227 58.200 0.020 0.000 0.999 165 S CB -0.446 62.693 63.200 -0.101 0.000 0.844 165 S HN 0.524 nan 8.310 nan 0.000 0.459 166 Y N -0.398 119.957 120.300 0.091 0.000 2.224 166 Y HA -0.149 4.402 4.550 0.001 0.000 0.289 166 Y C 2.123 178.096 175.900 0.121 0.000 1.146 166 Y CA 1.066 59.213 58.100 0.078 0.000 1.182 166 Y CB -0.469 38.037 38.460 0.077 0.000 0.983 166 Y HN 0.418 nan 8.280 nan 0.000 0.524 167 W N 0.126 121.495 121.300 0.114 0.000 2.418 167 W HA -0.125 4.535 4.660 0.001 0.000 0.292 167 W C 2.116 178.688 176.519 0.088 0.000 1.213 167 W CA 1.975 59.356 57.345 0.060 0.000 1.283 167 W CB -0.739 28.721 29.460 0.001 0.000 1.119 167 W HN 0.182 nan 8.180 nan 0.000 0.542 168 H N -1.218 117.860 119.070 0.012 0.000 2.395 168 H HA -0.113 4.444 4.556 0.001 0.000 0.299 168 H C 1.910 177.150 175.328 -0.146 0.000 1.070 168 H CA 1.382 57.324 56.048 -0.178 0.000 1.356 168 H CB 0.069 29.812 29.762 -0.031 0.000 1.401 168 H HN 0.050 nan 8.280 nan 0.000 0.524 169 L N -0.275 120.972 121.223 0.039 0.000 2.127 169 L HA -0.025 4.315 4.340 0.001 0.000 0.203 169 L C 1.761 178.586 176.870 -0.074 0.000 1.080 169 L CA 1.329 56.154 54.840 -0.025 0.000 0.768 169 L CB -0.047 41.983 42.059 -0.048 0.000 0.924 169 L HN 0.259 nan 8.230 nan 0.000 0.444 170 L N -2.283 118.879 121.223 -0.102 0.000 2.575 170 L HA 0.457 4.797 4.340 0.001 0.000 0.228 170 L C 1.106 177.870 176.870 -0.176 0.000 1.075 170 L CA 0.293 54.964 54.840 -0.283 0.000 0.867 170 L CB -0.448 41.250 42.059 -0.602 0.000 1.097 170 L HN 0.308 nan 8.230 nan 0.000 0.485 171 G N 1.162 109.927 108.800 -0.058 0.000 2.796 171 G HA2 -0.225 3.736 3.960 0.001 0.000 0.226 171 G HA3 -0.225 3.736 3.960 0.001 0.000 0.226 171 G C -0.359 174.722 174.900 0.301 0.000 1.381 171 G CA -0.585 44.533 45.100 0.029 0.000 0.867 171 G HN 0.201 nan 8.290 nan 0.000 0.552 172 E N 0.215 120.611 120.200 0.327 0.000 2.422 172 E HA 0.453 4.803 4.350 0.001 0.000 0.260 172 E C 0.933 177.684 176.600 0.252 0.000 1.108 172 E CA 1.129 57.718 56.400 0.314 0.000 0.943 172 E CB 0.630 30.473 29.700 0.238 0.000 0.961 172 E HN 2.106 nan 8.360 nan 0.000 0.443 173 G N 0.509 109.380 108.800 0.118 0.000 2.498 173 G HA2 -0.184 3.776 3.960 0.001 0.000 0.651 173 G HA3 -0.184 3.776 3.960 0.001 0.000 0.651 173 G C -0.552 174.200 174.900 -0.247 0.000 1.284 173 G CA -0.347 44.704 45.100 -0.082 0.000 0.950 173 G HN 0.536 nan 8.290 nan 0.000 0.511 174 T N 0.274 114.616 114.554 -0.354 0.000 2.795 174 T HA 0.688 5.039 4.350 0.001 0.000 0.282 174 T C -0.044 174.374 174.700 -0.470 0.000 0.980 174 T CA -0.258 61.669 62.100 -0.287 0.000 1.012 174 T CB 0.355 69.145 68.868 -0.128 0.000 0.936 174 T HN 0.655 nan 8.240 nan 0.000 0.457 175 H N 2.110 121.191 119.070 0.019 0.000 2.908 175 H HA 0.478 5.034 4.556 0.001 0.000 0.350 175 H C -0.534 174.809 175.328 0.024 0.000 1.217 175 H CA -0.740 55.326 56.048 0.030 0.000 1.168 175 H CB 1.998 31.792 29.762 0.054 0.000 1.891 175 H HN 0.527 nan 8.280 nan 0.000 0.566 176 T N 1.755 116.413 114.554 0.174 0.000 2.786 176 T HA 0.360 4.711 4.350 0.001 0.000 0.283 176 T C -0.268 174.494 174.700 0.103 0.000 0.992 176 T CA -0.633 61.528 62.100 0.102 0.000 0.954 176 T CB 0.989 69.898 68.868 0.068 0.000 0.934 176 T HN 0.194 nan 8.240 nan 0.000 0.440 177 V N 4.368 124.335 119.914 0.089 0.000 2.349 177 V HA 0.386 4.506 4.120 0.001 0.000 0.284 177 V C 0.546 176.679 176.094 0.065 0.000 1.014 177 V CA -0.941 61.413 62.300 0.089 0.000 0.826 177 V CB 0.542 32.444 31.823 0.132 0.000 1.009 177 V HN 1.104 nan 8.190 nan 0.000 0.431 178 N N 4.188 122.919 118.700 0.052 0.000 2.725 178 N HA -0.268 4.472 4.740 0.001 0.000 0.251 178 N C 1.184 176.715 175.510 0.033 0.000 1.031 178 N CA 0.558 53.632 53.050 0.039 0.000 0.720 178 N CB -0.621 37.888 38.487 0.038 0.000 0.930 178 N HN 1.283 nan 8.380 nan 0.000 0.543 179 G N -0.599 108.221 108.800 0.033 0.000 3.079 179 G HA2 -0.355 3.605 3.960 0.001 0.000 0.214 179 G HA3 -0.355 3.605 3.960 0.001 0.000 0.214 179 G C 0.087 175.003 174.900 0.027 0.000 1.335 179 G CA 0.526 45.642 45.100 0.027 0.000 0.822 179 G HN 0.352 nan 8.290 nan 0.000 0.545 180 K N 2.591 123.007 120.400 0.028 0.000 2.436 180 K HA 0.482 4.803 4.320 0.001 0.000 0.275 180 K C 0.767 177.383 176.600 0.026 0.000 0.999 180 K CA 0.802 57.102 56.287 0.022 0.000 0.980 180 K CB 0.704 33.216 32.500 0.019 0.000 0.919 180 K HN 0.607 nan 8.250 nan 0.000 0.484 181 T N -1.160 113.403 114.554 0.015 0.000 2.856 181 T HA 0.474 4.825 4.350 0.001 0.000 0.292 181 T C -0.192 174.508 174.700 0.000 0.000 0.980 181 T CA -0.993 61.116 62.100 0.016 0.000 1.091 181 T CB 0.748 69.618 68.868 0.003 0.000 0.936 181 T HN 0.120 nan 8.240 nan 0.000 0.503 182 V N 3.588 123.512 119.914 0.017 0.000 2.487 182 V HA 0.433 4.554 4.120 0.001 0.000 0.298 182 V C 0.261 176.362 176.094 0.012 0.000 1.028 182 V CA -0.887 61.393 62.300 -0.034 0.000 0.860 182 V CB 1.924 33.694 31.823 -0.090 0.000 0.991 182 V HN 1.133 nan 8.190 nan 0.000 0.427 183 T N 4.164 118.699 114.554 -0.031 0.000 2.806 183 T HA 0.556 4.906 4.350 0.001 0.000 0.290 183 T C -0.237 174.474 174.700 0.018 0.000 0.966 183 T CA -0.421 61.678 62.100 -0.002 0.000 1.060 183 T CB 1.480 70.332 68.868 -0.027 0.000 0.927 183 T HN 0.345 nan 8.240 nan 0.000 0.485 184 V N 3.174 123.152 119.914 0.107 0.000 2.326 184 V HA 0.538 4.659 4.120 0.001 0.000 0.281 184 V C 0.047 176.207 176.094 0.111 0.000 1.015 184 V CA -0.691 61.695 62.300 0.143 0.000 0.823 184 V CB 1.407 33.402 31.823 0.287 0.000 1.009 184 V HN 0.952 nan 8.190 nan 0.000 0.436 185 S N 4.361 120.079 115.700 0.030 0.000 2.498 185 S HA 0.432 4.903 4.470 0.001 0.000 0.317 185 S C 0.547 175.076 174.600 -0.119 0.000 1.090 185 S CA -0.592 57.595 58.200 -0.023 0.000 1.089 185 S CB 1.460 64.632 63.200 -0.045 0.000 0.997 185 S HN 0.634 nan 8.310 nan 0.000 0.470 186 L N 5.990 127.117 121.223 -0.161 0.000 2.131 186 L HA 0.146 4.486 4.340 0.001 0.000 0.210 186 L C 2.427 179.043 176.870 -0.423 0.000 1.092 186 L CA 1.757 56.347 54.840 -0.417 0.000 0.759 186 L CB -0.579 41.279 42.059 -0.335 0.000 0.903 186 L HN 0.850 nan 8.230 nan 0.000 0.435 187 R N -0.402 119.951 120.500 -0.246 0.000 2.073 187 R HA -0.189 4.152 4.340 0.001 0.000 0.234 187 R C 2.189 178.376 176.300 -0.189 0.000 1.134 187 R CA 1.952 57.929 56.100 -0.204 0.000 0.952 187 R CB -0.212 30.014 30.300 -0.124 0.000 0.850 187 R HN 0.503 nan 8.270 nan 0.000 0.433 188 E N 0.079 120.187 120.200 -0.153 0.000 2.153 188 E HA -0.202 4.148 4.350 0.001 0.000 0.194 188 E C 1.888 178.409 176.600 -0.133 0.000 0.988 188 E CA 0.953 57.285 56.400 -0.113 0.000 0.811 188 E CB -0.027 29.625 29.700 -0.080 0.000 0.746 188 E HN 0.193 nan 8.360 nan 0.000 0.466 189 L N 1.504 122.590 121.223 -0.228 0.000 2.056 189 L HA -0.145 4.196 4.340 0.001 0.000 0.207 189 L C 1.807 178.535 176.870 -0.237 0.000 1.078 189 L CA 1.762 56.452 54.840 -0.250 0.000 0.749 189 L CB -0.082 41.708 42.059 -0.449 0.000 0.901 189 L HN -0.114 nan 8.230 nan 0.000 0.433 190 K N -0.556 119.593 120.400 -0.418 0.000 2.147 190 K HA -0.211 4.109 4.320 0.001 0.000 0.205 190 K C 2.151 178.728 176.600 -0.038 0.000 1.049 190 K CA 1.317 57.444 56.287 -0.267 0.000 0.936 190 K CB -0.151 32.133 32.500 -0.359 0.000 0.722 190 K HN 0.294 nan 8.250 nan 0.000 0.446 191 K N 1.325 121.692 120.400 -0.056 0.000 2.025 191 K HA -0.136 4.184 4.320 0.001 0.000 0.207 191 K C 1.871 178.522 176.600 0.085 0.000 1.049 191 K CA 1.166 57.469 56.287 0.026 0.000 0.933 191 K CB 0.174 32.669 32.500 -0.008 0.000 0.714 191 K HN -0.111 nan 8.250 nan 0.000 0.438 192 K N 1.078 121.503 120.400 0.042 0.000 2.103 192 K HA -0.174 4.147 4.320 0.001 0.000 0.207 192 K C 2.156 178.801 176.600 0.074 0.000 1.048 192 K CA 0.898 57.222 56.287 0.062 0.000 0.930 192 K CB -0.433 32.087 32.500 0.033 0.000 0.716 192 K HN 0.197 nan 8.250 nan 0.000 0.444 193 L N -0.094 121.171 121.223 0.071 0.000 2.005 193 L HA -0.158 4.182 4.340 0.001 0.000 0.207 193 L C 2.364 179.242 176.870 0.014 0.000 1.072 193 L CA 1.548 56.395 54.840 0.012 0.000 0.744 193 L CB -0.774 41.283 42.059 -0.003 0.000 0.895 193 L HN 0.100 nan 8.230 nan 0.000 0.433 194 Y N -0.544 119.736 120.300 -0.034 0.000 2.128 194 Y HA -0.291 4.260 4.550 0.001 0.000 0.284 194 Y C 2.274 178.175 175.900 0.001 0.000 1.154 194 Y CA 2.020 60.114 58.100 -0.011 0.000 1.149 194 Y CB -0.307 38.158 38.460 0.010 0.000 0.976 194 Y HN 0.208 nan 8.280 nan 0.000 0.505 195 L N -0.552 120.732 121.223 0.102 0.000 2.017 195 L HA -0.250 4.090 4.340 0.001 0.000 0.208 195 L C 2.912 179.720 176.870 -0.102 0.000 1.073 195 L CA 1.863 56.733 54.840 0.050 0.000 0.745 195 L CB -1.597 40.597 42.059 0.225 0.000 0.894 195 L HN 0.543 nan 8.230 nan 0.000 0.432 196 C N -0.935 118.343 119.300 -0.037 0.000 2.413 196 C HA -0.171 4.290 4.460 0.001 0.000 0.276 196 C C 2.785 177.609 174.990 -0.275 0.000 1.236 196 C CA 0.497 59.414 59.018 -0.170 0.000 1.735 196 C CB -0.913 26.750 27.740 -0.127 0.000 2.031 196 C HN 0.465 nan 8.230 nan 0.000 0.474 197 L N 0.221 121.332 121.223 -0.186 0.000 2.127 197 L HA -0.094 4.247 4.340 0.001 0.000 0.211 197 L C 2.440 179.216 176.870 -0.156 0.000 1.089 197 L CA 1.962 56.727 54.840 -0.125 0.000 0.757 197 L CB -1.019 40.980 42.059 -0.100 0.000 0.899 197 L HN 0.355 nan 8.230 nan 0.000 0.434 198 M N -1.748 117.704 119.600 -0.247 0.000 2.175 198 M HA -0.146 4.334 4.480 0.001 0.000 0.264 198 M C 2.552 178.690 176.300 -0.269 0.000 1.063 198 M CA 1.459 56.665 55.300 -0.156 0.000 1.119 198 M CB -0.290 32.214 32.600 -0.160 0.000 1.377 198 M HN 0.209 nan 8.290 nan 0.000 0.415 199 S N -0.958 114.458 115.700 -0.473 0.000 2.368 199 S HA -0.092 4.379 4.470 0.001 0.000 0.224 199 S C 1.784 176.156 174.600 -0.380 0.000 1.029 199 S CA 1.491 59.316 58.200 -0.625 0.000 0.988 199 S CB -0.342 62.245 63.200 -1.021 0.000 0.838 199 S HN 0.347 nan 8.310 nan 0.000 0.462 200 V N 2.161 121.925 119.914 -0.249 0.000 2.548 200 V HA -0.077 4.043 4.120 0.001 0.000 0.249 200 V C 2.363 178.489 176.094 0.053 0.000 1.055 200 V CA 1.899 64.178 62.300 -0.035 0.000 1.065 200 V CB -1.124 30.755 31.823 0.092 0.000 0.681 200 V HN 0.566 nan 8.190 nan 0.000 0.462 201 N N 0.832 119.538 118.700 0.008 0.000 2.084 201 N HA -0.169 4.571 4.740 0.001 0.000 0.190 201 N C 1.793 177.298 175.510 -0.009 0.000 1.030 201 N CA 1.721 54.815 53.050 0.073 0.000 0.849 201 N CB -0.314 38.269 38.487 0.160 0.000 1.012 201 N HN 0.400 nan 8.380 nan 0.000 0.423 202 A N 0.435 123.058 122.820 -0.330 0.000 1.902 202 A HA -0.098 4.222 4.320 0.001 0.000 0.217 202 A C 2.099 179.570 177.584 -0.188 0.000 1.181 202 A CA 1.533 53.253 52.037 -0.528 0.000 0.623 202 A CB -0.984 17.373 19.000 -1.071 0.000 0.818 202 A HN 0.455 nan 8.150 nan 0.000 0.443 203 L N 0.214 121.366 121.223 -0.119 0.000 1.989 203 L HA -0.169 4.171 4.340 0.001 0.000 0.211 203 L C 1.928 178.902 176.870 0.173 0.000 1.071 203 L CA 2.693 57.533 54.840 0.000 0.000 0.749 203 L CB -1.256 40.818 42.059 0.025 0.000 0.890 203 L HN 0.529 nan 8.230 nan 0.000 0.431 204 E N -0.127 120.229 120.200 0.261 0.000 2.076 204 E HA -0.032 4.318 4.350 0.001 0.000 0.190 204 E C 2.116 178.970 176.600 0.422 0.000 0.979 204 E CA 0.978 57.615 56.400 0.395 0.000 0.807 204 E CB -0.249 29.696 29.700 0.408 0.000 0.761 204 E HN 0.666 nan 8.360 nan 0.000 0.454 205 A N 0.439 123.424 122.820 0.274 0.000 2.016 205 A HA 0.013 4.334 4.320 0.001 0.000 0.217 205 A C 1.941 179.609 177.584 0.140 0.000 1.162 205 A CA 0.777 52.920 52.037 0.177 0.000 0.662 205 A CB -0.028 19.031 19.000 0.098 0.000 0.812 205 A HN 0.094 nan 8.150 nan 0.000 0.450 206 I N -2.277 118.383 120.570 0.150 0.000 3.393 206 I HA 0.030 4.200 4.170 0.001 0.000 0.250 206 I C 2.441 178.643 176.117 0.141 0.000 1.122 206 I CA 0.002 61.372 61.300 0.116 0.000 1.484 206 I CB -0.252 37.769 38.000 0.035 0.000 1.468 206 I HN 0.081 nan 8.210 nan 0.000 0.461 207 R N 0.582 121.114 120.500 0.052 0.000 2.083 207 R HA -0.160 4.181 4.340 0.001 0.000 0.237 207 R C 2.280 178.494 176.300 -0.144 0.000 1.137 207 R CA 1.755 57.837 56.100 -0.030 0.000 0.951 207 R CB -0.524 29.698 30.300 -0.131 0.000 0.851 207 R HN 0.170 nan 8.270 nan 0.000 0.434 208 F N -0.271 119.553 119.950 -0.210 0.000 2.234 208 F HA -0.141 4.387 4.527 0.001 0.000 0.299 208 F C 1.916 177.051 175.800 -1.109 0.000 1.087 208 F CA 1.151 58.768 58.000 -0.639 0.000 1.340 208 F CB -0.300 38.339 39.000 -0.602 0.000 1.031 208 F HN -0.027 nan 8.300 nan 0.000 0.500 209 Y N -1.042 119.084 120.300 -0.291 0.000 2.293 209 Y HA -0.172 4.379 4.550 0.001 0.000 0.291 209 Y C 2.396 178.451 175.900 0.257 0.000 1.137 209 Y CA 1.077 59.196 58.100 0.032 0.000 1.202 209 Y CB -0.919 37.725 38.460 0.306 0.000 0.990 209 Y HN -0.202 nan 8.280 nan 0.000 0.537 210 V N -0.387 119.733 119.914 0.344 0.000 2.343 210 V HA -0.313 3.807 4.120 0.001 0.000 0.247 210 V C 2.437 178.652 176.094 0.202 0.000 1.051 210 V CA 2.115 64.628 62.300 0.355 0.000 1.036 210 V CB -1.110 30.893 31.823 0.301 0.000 0.654 210 V HN 0.569 nan 8.190 nan 0.000 0.451 211 S N 0.029 115.751 115.700 0.037 0.000 2.383 211 S HA -0.159 4.312 4.470 0.001 0.000 0.227 211 S C 1.938 176.584 174.600 0.076 0.000 1.026 211 S CA 1.248 59.462 58.200 0.022 0.000 0.981 211 S CB -0.605 62.517 63.200 -0.131 0.000 0.818 211 S HN 0.409 nan 8.310 nan 0.000 0.472 212 F N 2.790 122.742 119.950 0.003 0.000 2.171 212 F HA 0.190 4.717 4.527 0.001 0.000 0.300 212 F C 2.948 178.709 175.800 -0.065 0.000 1.090 212 F CA -0.131 57.768 58.000 -0.168 0.000 1.293 212 F CB -1.563 37.384 39.000 -0.088 0.000 1.013 212 F HN 0.348 nan 8.300 nan 0.000 0.486 213 A N -0.435 122.536 122.820 0.253 0.000 1.883 213 A HA -0.227 4.093 4.320 0.001 0.000 0.217 213 A C 2.444 180.185 177.584 0.260 0.000 1.186 213 A CA 2.002 54.149 52.037 0.184 0.000 0.624 213 A CB -1.493 17.438 19.000 -0.116 0.000 0.822 213 A HN 0.463 nan 8.150 nan 0.000 0.444 214 C N -0.672 118.745 119.300 0.195 0.000 2.436 214 C HA -0.078 4.383 4.460 0.001 0.000 0.277 214 C C 3.284 178.423 174.990 0.248 0.000 1.241 214 C CA 1.343 60.485 59.018 0.207 0.000 1.721 214 C CB -1.344 26.494 27.740 0.162 0.000 2.043 214 C HN 0.639 nan 8.230 nan 0.000 0.472 215 S N 0.854 116.610 115.700 0.093 0.000 2.368 215 S HA -0.124 4.347 4.470 0.001 0.000 0.225 215 S C 1.443 176.026 174.600 -0.028 0.000 1.030 215 S CA 1.532 59.737 58.200 0.008 0.000 0.999 215 S CB -0.465 62.557 63.200 -0.297 0.000 0.844 215 S HN 0.513 nan 8.310 nan 0.000 0.459 216 F N 1.873 121.795 119.950 -0.046 0.000 2.325 216 F HA 0.176 4.704 4.527 0.001 0.000 0.299 216 F C 2.487 178.013 175.800 -0.456 0.000 1.090 216 F CA -0.181 57.568 58.000 -0.419 0.000 1.392 216 F CB -1.175 37.621 39.000 -0.340 0.000 1.053 216 F HN 0.168 nan 8.300 nan 0.000 0.521 217 A N -0.268 122.542 122.820 -0.017 0.000 1.940 217 A HA -0.192 4.128 4.320 0.001 0.000 0.219 217 A C 2.067 179.466 177.584 -0.309 0.000 1.176 217 A CA 1.478 53.352 52.037 -0.272 0.000 0.631 217 A CB -1.292 17.684 19.000 -0.040 0.000 0.814 217 A HN 0.303 nan 8.150 nan 0.000 0.446 218 F N 0.031 119.926 119.950 -0.091 0.000 2.146 218 F HA -0.055 4.472 4.527 0.001 0.000 0.298 218 F C 2.758 178.478 175.800 -0.133 0.000 1.096 218 F CA 1.097 59.053 58.000 -0.073 0.000 1.275 218 F CB -0.410 38.603 39.000 0.021 0.000 1.008 218 F HN 0.250 nan 8.300 nan 0.000 0.480 219 A N -0.434 122.364 122.820 -0.037 0.000 2.015 219 A HA -0.126 4.194 4.320 0.001 0.000 0.219 219 A C 2.105 179.672 177.584 -0.029 0.000 1.163 219 A CA 1.213 53.169 52.037 -0.134 0.000 0.646 219 A CB -0.470 18.194 19.000 -0.560 0.000 0.806 219 A HN 0.222 nan 8.150 nan 0.000 0.448 220 E N 0.164 120.255 120.200 -0.183 0.000 2.204 220 E HA -0.141 4.210 4.350 0.001 0.000 0.195 220 E C 1.590 178.121 176.600 -0.115 0.000 0.990 220 E CA 0.857 57.150 56.400 -0.179 0.000 0.821 220 E CB -0.175 29.149 29.700 -0.626 0.000 0.750 220 E HN 0.631 nan 8.360 nan 0.000 0.477 221 R N 0.361 120.801 120.500 -0.101 0.000 2.334 221 R HA 0.091 4.432 4.340 0.001 0.000 0.220 221 R C -0.078 176.219 176.300 -0.004 0.000 0.917 221 R CA -0.004 56.061 56.100 -0.058 0.000 1.073 221 R CB 0.205 30.463 30.300 -0.070 0.000 1.056 221 R HN 0.095 nan 8.270 nan 0.000 0.506 222 E N 0.446 120.663 120.200 0.029 0.000 2.476 222 E HA -0.219 4.131 4.350 0.001 0.000 0.251 222 E C -0.931 175.691 176.600 0.037 0.000 1.130 222 E CA 0.374 56.805 56.400 0.052 0.000 0.736 222 E CB -1.304 28.419 29.700 0.038 0.000 1.298 222 E HN 0.321 nan 8.360 nan 0.000 0.400 223 L N -0.602 120.648 121.223 0.044 0.000 2.333 223 L HA 0.524 4.865 4.340 0.001 0.000 0.269 223 L C 0.595 177.472 176.870 0.011 0.000 1.010 223 L CA -1.437 53.421 54.840 0.030 0.000 0.818 223 L CB 0.898 43.003 42.059 0.077 0.000 1.306 223 L HN 0.045 nan 8.230 nan 0.000 0.430 224 M N 0.959 120.509 119.600 -0.084 0.000 2.212 224 M HA -0.206 4.275 4.480 0.001 0.000 0.193 224 M C 0.857 177.141 176.300 -0.027 0.000 0.493 224 M CA 0.654 55.876 55.300 -0.130 0.000 0.427 224 M CB -1.178 31.239 32.600 -0.304 0.000 1.120 224 M HN 0.656 nan 8.290 nan 0.000 0.929 225 E N -1.602 118.599 120.200 0.002 0.000 2.216 225 E HA -0.003 4.348 4.350 0.001 0.000 0.192 225 E C 1.971 178.603 176.600 0.054 0.000 0.988 225 E CA 0.864 57.297 56.400 0.053 0.000 0.834 225 E CB 0.012 29.758 29.700 0.076 0.000 0.772 225 E HN 0.849 nan 8.360 nan 0.000 0.479 226 G N 2.096 110.910 108.800 0.023 0.000 2.414 226 G HA2 -0.311 3.649 3.960 0.001 0.000 0.215 226 G HA3 -0.311 3.649 3.960 0.001 0.000 0.215 226 G C 1.435 176.354 174.900 0.030 0.000 1.188 226 G CA 0.670 45.786 45.100 0.027 0.000 0.783 226 G HN 0.197 nan 8.290 nan 0.000 0.537 227 N N 1.424 120.136 118.700 0.021 0.000 2.061 227 N HA -0.193 4.548 4.740 0.001 0.000 0.193 227 N C 2.499 178.001 175.510 -0.014 0.000 1.030 227 N CA 1.769 54.840 53.050 0.034 0.000 0.856 227 N CB -0.268 38.297 38.487 0.130 0.000 1.023 227 N HN 0.236 nan 8.380 nan 0.000 0.424 228 A N 1.085 123.903 122.820 -0.002 0.000 1.908 228 A HA -0.181 4.139 4.320 0.001 0.000 0.218 228 A C 2.240 179.907 177.584 0.138 0.000 1.181 228 A CA 1.714 53.762 52.037 0.018 0.000 0.627 228 A CB -0.629 18.355 19.000 -0.026 0.000 0.818 228 A HN 0.456 nan 8.150 nan 0.000 0.445 229 K N -0.365 120.095 120.400 0.100 0.000 2.063 229 K HA -0.101 4.220 4.320 0.001 0.000 0.208 229 K C 1.776 178.315 176.600 -0.103 0.000 1.048 229 K CA 1.679 57.995 56.287 0.049 0.000 0.928 229 K CB -0.330 32.193 32.500 0.038 0.000 0.713 229 K HN 0.519 nan 8.250 nan 0.000 0.442 230 I N 0.978 121.480 120.570 -0.114 0.000 2.179 230 I HA -0.286 3.884 4.170 0.001 0.000 0.242 230 I C 1.998 177.914 176.117 -0.336 0.000 1.088 230 I CA 0.764 61.925 61.300 -0.232 0.000 1.357 230 I CB -0.226 37.762 38.000 -0.020 0.000 1.051 230 I HN 0.195 nan 8.210 nan 0.000 0.409 231 I N 1.118 121.533 120.570 -0.258 0.000 2.286 231 I HA -0.271 3.899 4.170 0.001 0.000 0.248 231 I C 2.694 178.572 176.117 -0.398 0.000 1.115 231 I CA 1.629 62.678 61.300 -0.419 0.000 1.392 231 I CB -1.266 36.332 38.000 -0.670 0.000 1.065 231 I HN 0.402 nan 8.210 nan 0.000 0.418 232 R N 1.523 121.976 120.500 -0.079 0.000 2.115 232 R HA -0.089 4.252 4.340 0.001 0.000 0.230 232 R C 2.127 178.233 176.300 -0.323 0.000 1.111 232 R CA 1.140 57.229 56.100 -0.019 0.000 0.976 232 R CB -0.603 29.781 30.300 0.140 0.000 0.870 232 R HN 0.261 nan 8.270 nan 0.000 0.445 233 L N 0.442 121.340 121.223 -0.542 0.000 2.056 233 L HA -0.069 4.272 4.340 0.001 0.000 0.207 233 L C 2.495 178.984 176.870 -0.635 0.000 1.078 233 L CA 1.168 55.487 54.840 -0.869 0.000 0.749 233 L CB -0.317 40.674 42.059 -1.780 0.000 0.901 233 L HN 0.212 nan 8.230 nan 0.000 0.433 234 I N -0.167 120.055 120.570 -0.581 0.000 2.202 234 I HA -0.275 3.895 4.170 0.001 0.000 0.242 234 I C 2.774 178.600 176.117 -0.485 0.000 1.091 234 I CA 1.201 62.178 61.300 -0.538 0.000 1.368 234 I CB -0.433 37.186 38.000 -0.635 0.000 1.058 234 I HN 0.198 nan 8.210 nan 0.000 0.410 235 A N 0.564 122.971 122.820 -0.689 0.000 1.972 235 A HA -0.226 4.094 4.320 0.001 0.000 0.219 235 A C 2.455 179.916 177.584 -0.206 0.000 1.169 235 A CA 1.373 53.016 52.037 -0.657 0.000 0.635 235 A CB -0.608 17.860 19.000 -0.887 0.000 0.810 235 A HN 0.320 nan 8.150 nan 0.000 0.446 236 R N -0.201 120.161 120.500 -0.230 0.000 2.092 236 R HA -0.149 4.191 4.340 0.001 0.000 0.231 236 R C 1.023 177.303 176.300 -0.034 0.000 1.119 236 R CA 1.780 57.766 56.100 -0.190 0.000 0.970 236 R CB -0.367 29.676 30.300 -0.429 0.000 0.864 236 R HN 0.469 nan 8.270 nan 0.000 0.440 237 D N 0.321 120.737 120.400 0.026 0.000 2.123 237 D HA -0.152 4.488 4.640 0.001 0.000 0.200 237 D C 1.747 177.873 176.300 -0.290 0.000 0.976 237 D CA 1.032 55.098 54.000 0.110 0.000 0.831 237 D CB -0.182 40.833 40.800 0.357 0.000 0.974 237 D HN 0.231 nan 8.370 nan 0.000 0.469 238 E N 1.077 121.177 120.200 -0.166 0.000 2.110 238 E HA -0.110 4.240 4.350 0.001 0.000 0.193 238 E C 1.901 178.609 176.600 0.180 0.000 0.988 238 E CA 1.239 57.622 56.400 -0.029 0.000 0.804 238 E CB -0.284 29.529 29.700 0.189 0.000 0.745 238 E HN 0.173 nan 8.360 nan 0.000 0.458 239 A N 0.307 123.266 122.820 0.232 0.000 1.940 239 A HA -0.163 4.157 4.320 0.001 0.000 0.219 239 A C 2.237 179.935 177.584 0.190 0.000 1.176 239 A CA 1.449 53.643 52.037 0.262 0.000 0.631 239 A CB -0.661 18.482 19.000 0.238 0.000 0.814 239 A HN 0.336 nan 8.150 nan 0.000 0.446 240 L N -1.649 119.683 121.223 0.181 0.000 2.027 240 L HA -0.182 4.159 4.340 0.001 0.000 0.206 240 L C 2.558 179.595 176.870 0.278 0.000 1.074 240 L CA 1.651 56.611 54.840 0.199 0.000 0.745 240 L CB -0.962 41.287 42.059 0.318 0.000 0.898 240 L HN 0.556 nan 8.230 nan 0.000 0.433 241 H N 0.028 119.232 119.070 0.223 0.000 2.321 241 H HA -0.198 4.359 4.556 0.001 0.000 0.300 241 H C 2.366 177.653 175.328 -0.069 0.000 1.087 241 H CA 1.411 57.433 56.048 -0.043 0.000 1.319 241 H CB 0.003 29.744 29.762 -0.034 0.000 1.379 241 H HN 0.313 nan 8.280 nan 0.000 0.501 242 L N 0.712 122.064 121.223 0.215 0.000 2.083 242 L HA -0.129 4.212 4.340 0.001 0.000 0.209 242 L C 1.834 178.778 176.870 0.123 0.000 1.083 242 L CA 1.732 56.674 54.840 0.170 0.000 0.752 242 L CB -0.657 41.527 42.059 0.209 0.000 0.899 242 L HN 0.176 nan 8.230 nan 0.000 0.433 243 T N 0.669 115.292 114.554 0.116 0.000 2.746 243 T HA -0.086 4.264 4.350 0.001 0.000 0.267 243 T C 1.817 176.580 174.700 0.106 0.000 1.039 243 T CA 1.349 63.514 62.100 0.109 0.000 1.142 243 T CB -0.753 68.138 68.868 0.039 0.000 0.866 243 T HN 0.678 nan 8.240 nan 0.000 0.444 244 G N 1.795 110.617 108.800 0.036 0.000 2.514 244 G HA2 -0.292 3.668 3.960 0.001 0.000 0.217 244 G HA3 -0.292 3.668 3.960 0.001 0.000 0.217 244 G C 1.871 176.904 174.900 0.222 0.000 1.198 244 G CA 1.899 47.059 45.100 0.101 0.000 0.780 244 G HN 0.611 nan 8.290 nan 0.000 0.565 245 T N -1.536 113.094 114.554 0.127 0.000 2.867 245 T HA -0.052 4.298 4.350 0.001 0.000 0.268 245 T C 2.229 177.016 174.700 0.146 0.000 1.057 245 T CA 1.584 63.779 62.100 0.159 0.000 1.136 245 T CB -0.295 68.647 68.868 0.124 0.000 0.874 245 T HN 0.409 nan 8.240 nan 0.000 0.466 246 Q N 0.189 120.062 119.800 0.122 0.000 2.030 246 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 246 Q C 2.472 178.486 176.000 0.023 0.000 0.986 246 Q CA 1.874 57.712 55.803 0.057 0.000 0.843 246 Q CB -0.306 28.451 28.738 0.032 0.000 0.904 246 Q HN 0.739 nan 8.270 nan 0.000 0.420 247 H N -0.177 118.879 119.070 -0.024 0.000 2.353 247 H HA -0.103 4.453 4.556 0.001 0.000 0.300 247 H C 2.229 177.567 175.328 0.016 0.000 1.090 247 H CA 1.434 57.432 56.048 -0.084 0.000 1.327 247 H CB -0.059 29.545 29.762 -0.263 0.000 1.383 247 H HN 0.309 nan 8.280 nan 0.000 0.508 248 M N 0.319 120.103 119.600 0.307 0.000 2.065 248 M HA -0.193 4.288 4.480 0.001 0.000 0.259 248 M C 2.529 178.983 176.300 0.255 0.000 1.069 248 M CA 1.556 57.081 55.300 0.374 0.000 1.110 248 M CB -0.358 32.521 32.600 0.464 0.000 1.328 248 M HN 0.137 nan 8.290 nan 0.000 0.405 249 L N -0.220 121.104 121.223 0.168 0.000 2.056 249 L HA -0.199 4.141 4.340 0.001 0.000 0.207 249 L C 1.955 178.925 176.870 0.166 0.000 1.078 249 L CA 1.458 56.379 54.840 0.136 0.000 0.749 249 L CB -0.729 41.315 42.059 -0.026 0.000 0.901 249 L HN 0.404 nan 8.230 nan 0.000 0.433 250 N N -0.332 118.403 118.700 0.059 0.000 2.270 250 N HA -0.112 4.628 4.740 0.001 0.000 0.181 250 N C 1.910 177.424 175.510 0.007 0.000 1.016 250 N CA 0.655 53.708 53.050 0.006 0.000 0.870 250 N CB -0.013 38.414 38.487 -0.099 0.000 0.979 250 N HN 0.235 nan 8.380 nan 0.000 0.431 251 L N 0.755 121.974 121.223 -0.007 0.000 2.093 251 L HA -0.110 4.230 4.340 0.001 0.000 0.208 251 L C 2.090 178.999 176.870 0.065 0.000 1.085 251 L CA 0.768 55.584 54.840 -0.041 0.000 0.755 251 L CB -0.325 41.598 42.059 -0.226 0.000 0.904 251 L HN 0.202 nan 8.230 nan 0.000 0.435 252 L N -0.053 121.263 121.223 0.156 0.000 2.017 252 L HA -0.200 4.140 4.340 0.001 0.000 0.208 252 L C 2.924 179.857 176.870 0.104 0.000 1.073 252 L CA 1.496 56.454 54.840 0.197 0.000 0.745 252 L CB -0.549 41.715 42.059 0.341 0.000 0.894 252 L HN 0.370 nan 8.230 nan 0.000 0.432 253 R N -0.033 120.539 120.500 0.119 0.000 2.148 253 R HA -0.076 4.264 4.340 0.001 0.000 0.223 253 R C 2.177 178.485 176.300 0.013 0.000 1.088 253 R CA 1.368 57.488 56.100 0.033 0.000 0.985 253 R CB -0.754 29.603 30.300 0.096 0.000 0.880 253 R HN 0.352 nan 8.270 nan 0.000 0.451 254 S N -0.152 115.565 115.700 0.028 0.000 2.555 254 S HA 0.100 4.571 4.470 0.001 0.000 0.230 254 S C 1.634 176.249 174.600 0.025 0.000 0.978 254 S CA 0.444 58.654 58.200 0.017 0.000 0.934 254 S CB -0.079 63.129 63.200 0.013 0.000 0.766 254 S HN 0.700 nan 8.310 nan 0.000 0.533 255 G N 0.868 109.687 108.800 0.032 0.000 2.212 255 G HA2 -0.335 3.625 3.960 0.001 0.000 0.266 255 G HA3 -0.335 3.625 3.960 0.001 0.000 0.266 255 G C 1.126 176.066 174.900 0.067 0.000 0.978 255 G CA 0.430 45.553 45.100 0.038 0.000 0.632 255 G HN 1.250 nan 8.290 nan 0.000 0.537 256 A N 0.112 122.981 122.820 0.081 0.000 1.908 256 A HA 0.081 4.401 4.320 0.001 0.000 0.218 256 A C 1.918 179.604 177.584 0.170 0.000 1.181 256 A CA 2.580 54.687 52.037 0.117 0.000 0.627 256 A CB -0.445 18.633 19.000 0.130 0.000 0.818 256 A HN 0.595 nan 8.150 nan 0.000 0.445 257 D N -1.039 119.480 120.400 0.198 0.000 2.106 257 D HA -0.026 4.614 4.640 0.001 0.000 0.203 257 D C -0.034 176.379 176.300 0.189 0.000 0.977 257 D CA 1.240 55.395 54.000 0.259 0.000 0.844 257 D CB 0.138 41.114 40.800 0.294 0.000 1.002 257 D HN 0.283 nan 8.370 nan 0.000 0.461 258 D N -1.813 118.681 120.400 0.158 0.000 2.575 258 D HA 0.225 4.865 4.640 0.001 0.000 0.250 258 D C -2.191 174.154 176.300 0.075 0.000 1.279 258 D CA -2.026 52.049 54.000 0.126 0.000 0.925 258 D CB 2.044 42.941 40.800 0.161 0.000 1.261 258 D HN -0.139 nan 8.370 nan 0.000 0.567 259 P HA -0.092 nan 4.420 nan 0.000 0.218 259 P C 1.081 178.383 177.300 0.002 0.000 1.149 259 P CA 0.743 63.859 63.100 0.027 0.000 0.817 259 P CB 0.441 32.157 31.700 0.026 0.000 0.785 260 E N -0.951 119.250 120.200 0.001 0.000 2.153 260 E HA -0.162 4.188 4.350 0.001 0.000 0.194 260 E C 1.778 178.345 176.600 -0.056 0.000 0.988 260 E CA 0.966 57.348 56.400 -0.030 0.000 0.811 260 E CB -0.249 29.429 29.700 -0.037 0.000 0.746 260 E HN 0.045 nan 8.360 nan 0.000 0.466 261 M N 0.079 119.657 119.600 -0.036 0.000 2.175 261 M HA -0.097 4.383 4.480 0.001 0.000 0.264 261 M C 2.364 178.577 176.300 -0.146 0.000 1.063 261 M CA 1.236 56.489 55.300 -0.079 0.000 1.119 261 M CB -0.892 31.714 32.600 0.010 0.000 1.377 261 M HN 0.175 nan 8.290 nan 0.000 0.415 262 A N 0.135 122.905 122.820 -0.083 0.000 1.902 262 A HA -0.182 4.138 4.320 0.001 0.000 0.217 262 A C 2.039 179.559 177.584 -0.106 0.000 1.181 262 A CA 1.703 53.687 52.037 -0.088 0.000 0.623 262 A CB -0.644 18.333 19.000 -0.038 0.000 0.818 262 A HN 0.573 nan 8.150 nan 0.000 0.443 263 E N -0.316 119.831 120.200 -0.088 0.000 2.051 263 E HA -0.176 4.175 4.350 0.001 0.000 0.192 263 E C 1.903 178.435 176.600 -0.114 0.000 0.991 263 E CA 1.393 57.744 56.400 -0.083 0.000 0.799 263 E CB -0.335 29.326 29.700 -0.064 0.000 0.748 263 E HN 0.701 nan 8.360 nan 0.000 0.449 264 I N 1.261 121.741 120.570 -0.150 0.000 2.226 264 I HA -0.275 3.896 4.170 0.001 0.000 0.245 264 I C 2.572 178.523 176.117 -0.277 0.000 1.100 264 I CA 0.995 62.184 61.300 -0.185 0.000 1.374 264 I CB -0.320 37.565 38.000 -0.191 0.000 1.057 264 I HN 0.081 nan 8.210 nan 0.000 0.413 265 A N 0.258 122.813 122.820 -0.441 0.000 1.908 265 A HA -0.276 4.045 4.320 0.001 0.000 0.218 265 A C 2.226 179.693 177.584 -0.194 0.000 1.181 265 A CA 2.141 53.828 52.037 -0.583 0.000 0.627 265 A CB -0.543 18.108 19.000 -0.582 0.000 0.818 265 A HN 0.396 nan 8.150 nan 0.000 0.445 266 E N 0.213 120.334 120.200 -0.131 0.000 2.106 266 E HA -0.126 4.224 4.350 0.001 0.000 0.192 266 E C 1.740 178.314 176.600 -0.044 0.000 0.984 266 E CA 1.481 57.843 56.400 -0.064 0.000 0.806 266 E CB -0.243 29.423 29.700 -0.057 0.000 0.750 266 E HN 0.719 nan 8.360 nan 0.000 0.458 267 E N -1.323 118.843 120.200 -0.056 0.000 2.478 267 E HA -0.060 4.290 4.350 0.001 0.000 0.198 267 E C 1.301 177.898 176.600 -0.006 0.000 1.046 267 E CA 0.328 56.708 56.400 -0.034 0.000 0.870 267 E CB 0.051 29.726 29.700 -0.042 0.000 0.818 267 E HN 0.269 nan 8.360 nan 0.000 0.527 268 C N 0.223 119.527 119.300 0.007 0.000 2.791 268 C HA 0.126 4.587 4.460 0.001 0.000 0.288 268 C C 2.116 177.174 174.990 0.114 0.000 1.271 268 C CA -0.495 58.572 59.018 0.081 0.000 1.726 268 C CB -0.100 27.733 27.740 0.154 0.000 2.145 268 C HN 0.337 nan 8.230 nan 0.000 0.572 269 K N 0.836 121.286 120.400 0.083 0.000 2.090 269 K HA -0.272 4.048 4.320 0.001 0.000 0.218 269 K C 1.982 178.641 176.600 0.097 0.000 1.055 269 K CA 1.799 58.136 56.287 0.083 0.000 0.941 269 K CB -0.413 32.102 32.500 0.026 0.000 0.722 269 K HN 0.475 nan 8.250 nan 0.000 0.458 270 Q N 0.541 120.380 119.800 0.065 0.000 2.050 270 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 270 Q C 2.034 178.119 176.000 0.141 0.000 0.980 270 Q CA 1.284 57.133 55.803 0.076 0.000 0.840 270 Q CB -0.156 28.599 28.738 0.029 0.000 0.898 270 Q HN 0.401 nan 8.270 nan 0.000 0.424 271 E N -0.676 119.600 120.200 0.126 0.000 2.110 271 E HA -0.162 4.189 4.350 0.001 0.000 0.193 271 E C 2.115 178.818 176.600 0.173 0.000 0.988 271 E CA 1.057 57.543 56.400 0.145 0.000 0.804 271 E CB 0.073 29.854 29.700 0.136 0.000 0.745 271 E HN 0.356 nan 8.360 nan 0.000 0.458 272 C N -0.087 119.323 119.300 0.182 0.000 2.453 272 C HA -0.128 4.333 4.460 0.001 0.000 0.277 272 C C 2.483 177.602 174.990 0.215 0.000 1.262 272 C CA 0.426 59.559 59.018 0.191 0.000 1.718 272 C CB -1.121 26.718 27.740 0.165 0.000 2.031 272 C HN 0.515 nan 8.230 nan 0.000 0.480 273 Y N 2.360 122.689 120.300 0.048 0.000 2.114 273 Y HA -0.245 4.305 4.550 0.001 0.000 0.282 273 Y C 2.125 178.066 175.900 0.069 0.000 1.165 273 Y CA 2.239 60.346 58.100 0.011 0.000 1.148 273 Y CB -0.411 38.032 38.460 -0.029 0.000 0.972 273 Y HN 0.320 nan 8.280 nan 0.000 0.504 274 D N 0.072 120.613 120.400 0.236 0.000 2.117 274 D HA -0.160 4.480 4.640 0.001 0.000 0.197 274 D C 2.115 178.464 176.300 0.082 0.000 0.987 274 D CA 1.812 55.904 54.000 0.154 0.000 0.829 274 D CB -0.577 40.322 40.800 0.165 0.000 0.961 274 D HN 0.526 nan 8.370 nan 0.000 0.460 275 L N -1.897 119.390 121.223 0.107 0.000 2.156 275 L HA 0.067 4.408 4.340 0.001 0.000 0.208 275 L C 2.038 178.890 176.870 -0.030 0.000 1.095 275 L CA 1.352 56.221 54.840 0.049 0.000 0.770 275 L CB -1.095 40.978 42.059 0.024 0.000 0.914 275 L HN -0.177 nan 8.230 nan 0.000 0.439 276 F N 0.161 120.033 119.950 -0.130 0.000 2.113 276 F HA -0.105 4.422 4.527 0.001 0.000 0.297 276 F C 2.414 178.123 175.800 -0.151 0.000 1.103 276 F CA 1.794 59.702 58.000 -0.153 0.000 1.248 276 F CB -0.482 38.398 39.000 -0.200 0.000 0.999 276 F HN -0.101 nan 8.300 nan 0.000 0.475 277 V N -0.357 119.523 119.914 -0.058 0.000 2.343 277 V HA -0.334 3.787 4.120 0.001 0.000 0.247 277 V C 2.315 178.421 176.094 0.020 0.000 1.051 277 V CA 2.133 64.371 62.300 -0.104 0.000 1.036 277 V CB -0.718 30.951 31.823 -0.257 0.000 0.654 277 V HN 0.361 nan 8.190 nan 0.000 0.451 278 Q N -0.316 119.494 119.800 0.016 0.000 2.084 278 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 278 Q C 2.262 178.274 176.000 0.020 0.000 0.978 278 Q CA 1.923 57.747 55.803 0.034 0.000 0.844 278 Q CB -0.269 28.494 28.738 0.041 0.000 0.898 278 Q HN 0.656 nan 8.270 nan 0.000 0.426 279 A N 0.721 123.525 122.820 -0.026 0.000 1.877 279 A HA -0.153 4.167 4.320 0.001 0.000 0.216 279 A C 2.300 179.890 177.584 0.011 0.000 1.186 279 A CA 1.749 53.753 52.037 -0.055 0.000 0.620 279 A CB -1.139 17.750 19.000 -0.185 0.000 0.822 279 A HN 0.552 nan 8.150 nan 0.000 0.443 280 A N -0.688 122.170 122.820 0.064 0.000 1.883 280 A HA -0.272 4.048 4.320 0.001 0.000 0.217 280 A C 2.130 179.793 177.584 0.131 0.000 1.186 280 A CA 1.897 54.018 52.037 0.140 0.000 0.624 280 A CB -0.689 18.500 19.000 0.314 0.000 0.822 280 A HN 0.670 nan 8.150 nan 0.000 0.444 281 Q N -0.895 118.987 119.800 0.137 0.000 2.124 281 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 281 Q C 2.327 178.380 176.000 0.089 0.000 0.977 281 Q CA 1.609 57.483 55.803 0.118 0.000 0.850 281 Q CB -0.183 28.623 28.738 0.114 0.000 0.901 281 Q HN 0.780 nan 8.270 nan 0.000 0.429 282 Q N 0.140 119.979 119.800 0.065 0.000 2.084 282 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 282 Q C 1.927 177.972 176.000 0.075 0.000 0.978 282 Q CA 0.926 56.757 55.803 0.045 0.000 0.844 282 Q CB 0.116 28.854 28.738 -0.001 0.000 0.898 282 Q HN 0.291 nan 8.270 nan 0.000 0.426 283 E N 0.861 121.109 120.200 0.080 0.000 2.110 283 E HA -0.138 4.212 4.350 0.001 0.000 0.193 283 E C 1.743 178.464 176.600 0.202 0.000 0.988 283 E CA 0.978 57.463 56.400 0.141 0.000 0.804 283 E CB -0.034 29.741 29.700 0.126 0.000 0.745 283 E HN 0.308 nan 8.360 nan 0.000 0.458 284 K N 0.621 121.105 120.400 0.140 0.000 2.057 284 K HA -0.115 4.206 4.320 0.001 0.000 0.206 284 K C 1.627 178.312 176.600 0.141 0.000 1.050 284 K CA 1.125 57.486 56.287 0.124 0.000 0.935 284 K CB -0.006 32.537 32.500 0.072 0.000 0.715 284 K HN 0.039 nan 8.250 nan 0.000 0.439 285 D N 0.058 120.542 120.400 0.140 0.000 2.178 285 D HA -0.191 4.449 4.640 0.001 0.000 0.202 285 D C 1.436 177.853 176.300 0.195 0.000 0.974 285 D CA 0.631 54.715 54.000 0.140 0.000 0.841 285 D CB -0.174 40.692 40.800 0.109 0.000 0.953 285 D HN 0.389 nan 8.370 nan 0.000 0.478 286 W N 1.718 123.013 121.300 -0.008 0.000 2.418 286 W HA -0.087 4.573 4.660 0.001 0.000 0.292 286 W C 2.008 178.546 176.519 0.033 0.000 1.213 286 W CA 1.244 58.570 57.345 -0.031 0.000 1.283 286 W CB 0.070 29.429 29.460 -0.168 0.000 1.119 286 W HN -0.049 nan 8.180 nan 0.000 0.542 287 A N 0.669 123.551 122.820 0.104 0.000 1.908 287 A HA -0.277 4.043 4.320 0.001 0.000 0.218 287 A C 1.781 179.417 177.584 0.086 0.000 1.181 287 A CA 2.134 54.215 52.037 0.073 0.000 0.627 287 A CB -1.201 17.943 19.000 0.241 0.000 0.818 287 A HN 0.251 nan 8.150 nan 0.000 0.445 288 D N -1.855 118.611 120.400 0.110 0.000 2.123 288 D HA -0.175 4.465 4.640 0.001 0.000 0.196 288 D C 1.690 178.023 176.300 0.055 0.000 0.992 288 D CA 1.625 55.690 54.000 0.109 0.000 0.833 288 D CB -0.235 40.630 40.800 0.108 0.000 0.954 288 D HN 0.583 nan 8.370 nan 0.000 0.455 289 Y N 1.508 121.718 120.300 -0.150 0.000 2.145 289 Y HA -0.137 4.414 4.550 0.001 0.000 0.286 289 Y C 2.288 178.019 175.900 -0.281 0.000 1.145 289 Y CA 1.212 59.183 58.100 -0.216 0.000 1.148 289 Y CB -0.519 37.752 38.460 -0.315 0.000 0.981 289 Y HN -0.087 nan 8.280 nan 0.000 0.507 290 L N -1.378 119.425 121.223 -0.700 0.000 2.042 290 L HA -0.218 4.122 4.340 0.001 0.000 0.210 290 L C 1.368 177.832 176.870 -0.677 0.000 1.076 290 L CA 1.341 55.608 54.840 -0.954 0.000 0.749 290 L CB -0.579 40.740 42.059 -1.233 0.000 0.893 290 L HN 0.148 nan 8.230 nan 0.000 0.432 291 F N -0.322 119.558 119.950 -0.117 0.000 2.639 291 F HA 0.131 4.658 4.527 0.001 0.000 0.300 291 F C 2.055 177.828 175.800 -0.045 0.000 1.109 291 F CA -0.442 57.534 58.000 -0.040 0.000 1.335 291 F CB -0.474 38.508 39.000 -0.030 0.000 1.014 291 F HN 0.021 nan 8.300 nan 0.000 0.537 292 R N -0.325 120.186 120.500 0.018 0.000 2.152 292 R HA -0.096 4.244 4.340 0.001 0.000 0.232 292 R C 0.276 176.550 176.300 -0.044 0.000 1.117 292 R CA 1.907 57.995 56.100 -0.019 0.000 0.981 292 R CB -0.419 29.839 30.300 -0.071 0.000 0.870 292 R HN 0.045 nan 8.270 nan 0.000 0.451 293 D N 0.146 120.511 120.400 -0.058 0.000 2.402 293 D HA 0.266 4.907 4.640 0.001 0.000 0.216 293 D C 0.159 176.385 176.300 -0.123 0.000 1.128 293 D CA 0.916 54.862 54.000 -0.090 0.000 0.833 293 D CB 1.156 41.883 40.800 -0.121 0.000 0.971 293 D HN 0.495 nan 8.370 nan 0.000 0.503 294 G N 0.282 109.070 108.800 -0.021 0.000 2.392 294 G HA2 0.131 4.092 3.960 0.001 0.000 0.677 294 G HA3 0.131 4.092 3.960 0.001 0.000 0.677 294 G C -0.275 174.769 174.900 0.239 0.000 1.334 294 G CA -0.304 44.757 45.100 -0.065 0.000 0.961 294 G HN 0.166 nan 8.290 nan 0.000 0.616 295 S N -0.790 115.014 115.700 0.174 0.000 2.776 295 S HA 0.917 5.387 4.470 0.001 0.000 0.306 295 S C 0.348 175.101 174.600 0.255 0.000 1.114 295 S CA 0.181 58.521 58.200 0.234 0.000 0.973 295 S CB 1.696 64.817 63.200 -0.131 0.000 1.250 295 S HN 1.919 nan 8.310 nan 0.000 0.549 296 M N -0.666 119.001 119.600 0.112 0.000 2.704 296 M HA 0.596 5.076 4.480 0.001 0.000 0.284 296 M C -1.144 175.129 176.300 -0.045 0.000 1.275 296 M CA -1.012 54.306 55.300 0.030 0.000 0.811 296 M CB 0.950 33.501 32.600 -0.082 0.000 1.741 296 M HN 0.525 nan 8.290 nan 0.000 0.458 297 I N 1.995 122.525 120.570 -0.067 0.000 2.742 297 I HA 0.149 4.319 4.170 0.001 0.000 0.287 297 I C 1.235 177.293 176.117 -0.097 0.000 1.186 297 I CA 1.707 62.963 61.300 -0.074 0.000 1.417 297 I CB 0.084 38.038 38.000 -0.076 0.000 1.377 297 I HN 1.132 nan 8.210 nan 0.000 0.556 298 G N 5.668 114.439 108.800 -0.049 0.000 2.176 298 G HA2 -0.230 3.731 3.960 0.001 0.000 0.253 298 G HA3 -0.230 3.731 3.960 0.001 0.000 0.253 298 G C -0.102 174.850 174.900 0.086 0.000 0.979 298 G CA -0.334 44.774 45.100 0.013 0.000 0.641 298 G HN 0.514 nan 8.290 nan 0.000 0.530 299 L N 0.839 122.057 121.223 -0.009 0.000 2.562 299 L HA 0.487 4.827 4.340 0.001 0.000 0.266 299 L C -0.878 175.804 176.870 -0.314 0.000 0.949 299 L CA -0.543 54.284 54.840 -0.021 0.000 0.879 299 L CB 1.852 43.989 42.059 0.129 0.000 1.278 299 L HN 0.499 nan 8.230 nan 0.000 0.404 300 N N 2.253 120.620 118.700 -0.554 0.000 3.157 300 N HA 0.327 5.067 4.740 0.001 0.000 0.291 300 N C 0.149 175.028 175.510 -1.052 0.000 1.515 300 N CA -0.924 51.465 53.050 -1.101 0.000 0.807 300 N CB 0.930 39.106 38.487 -0.517 0.000 1.672 300 N HN 0.357 nan 8.380 nan 0.000 0.592 301 K N -0.719 119.189 120.400 -0.820 0.000 2.057 301 K HA -0.152 4.168 4.320 0.001 0.000 0.207 301 K C 0.121 176.674 176.600 -0.079 0.000 1.049 301 K CA 1.839 58.015 56.287 -0.185 0.000 0.931 301 K CB -0.359 32.145 32.500 0.008 0.000 0.714 301 K HN 0.517 nan 8.250 nan 0.000 0.440 302 D N 0.830 121.161 120.400 -0.115 0.000 2.117 302 D HA -0.133 4.508 4.640 0.001 0.000 0.197 302 D C 1.990 178.266 176.300 -0.040 0.000 0.987 302 D CA 1.097 55.061 54.000 -0.060 0.000 0.829 302 D CB -0.173 40.590 40.800 -0.063 0.000 0.961 302 D HN 0.298 nan 8.370 nan 0.000 0.460 303 I N 0.470 121.002 120.570 -0.064 0.000 2.179 303 I HA -0.207 3.963 4.170 0.001 0.000 0.242 303 I C 2.539 178.686 176.117 0.050 0.000 1.088 303 I CA 0.644 61.932 61.300 -0.020 0.000 1.357 303 I CB -0.082 37.900 38.000 -0.029 0.000 1.051 303 I HN 0.021 nan 8.210 nan 0.000 0.409 304 L N -0.062 121.208 121.223 0.077 0.000 2.056 304 L HA -0.237 4.103 4.340 0.001 0.000 0.207 304 L C 2.637 179.624 176.870 0.195 0.000 1.078 304 L CA 1.569 56.528 54.840 0.199 0.000 0.749 304 L CB -0.220 42.030 42.059 0.320 0.000 0.901 304 L HN 0.435 nan 8.230 nan 0.000 0.433 305 C N -0.744 118.624 119.300 0.113 0.000 2.425 305 C HA -0.189 4.272 4.460 0.001 0.000 0.277 305 C C 2.732 177.711 174.990 -0.019 0.000 1.280 305 C CA 0.825 59.870 59.018 0.045 0.000 1.744 305 C CB -0.750 27.000 27.740 0.016 0.000 1.989 305 C HN 0.575 nan 8.230 nan 0.000 0.491 306 Q N -0.629 119.174 119.800 0.006 0.000 2.084 306 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 306 Q C 2.107 178.140 176.000 0.055 0.000 0.978 306 Q CA 1.771 57.570 55.803 -0.007 0.000 0.844 306 Q CB -0.352 28.386 28.738 0.000 0.000 0.898 306 Q HN 0.783 nan 8.270 nan 0.000 0.426 307 Y N 0.532 120.835 120.300 0.006 0.000 2.128 307 Y HA -0.253 4.298 4.550 0.001 0.000 0.284 307 Y C 2.039 178.011 175.900 0.119 0.000 1.154 307 Y CA 1.590 59.734 58.100 0.072 0.000 1.149 307 Y CB -0.411 38.082 38.460 0.056 0.000 0.976 307 Y HN -0.052 nan 8.280 nan 0.000 0.505 308 V N 0.776 120.722 119.914 0.054 0.000 2.250 308 V HA -0.379 3.741 4.120 0.001 0.000 0.250 308 V C 2.245 178.259 176.094 -0.133 0.000 1.060 308 V CA 2.467 64.748 62.300 -0.032 0.000 1.030 308 V CB -0.714 31.121 31.823 0.020 0.000 0.643 308 V HN 0.465 nan 8.190 nan 0.000 0.445 309 E N -1.106 118.941 120.200 -0.255 0.000 2.051 309 E HA -0.264 4.087 4.350 0.001 0.000 0.192 309 E C 2.136 178.730 176.600 -0.010 0.000 0.991 309 E CA 1.783 57.945 56.400 -0.397 0.000 0.799 309 E CB -0.335 28.952 29.700 -0.688 0.000 0.748 309 E HN 0.746 nan 8.360 nan 0.000 0.449 310 Y N 1.321 121.534 120.300 -0.146 0.000 2.081 310 Y HA -0.277 4.274 4.550 0.001 0.000 0.280 310 Y C 2.255 178.059 175.900 -0.159 0.000 1.163 310 Y CA 1.576 59.605 58.100 -0.118 0.000 1.135 310 Y CB -0.298 38.086 38.460 -0.127 0.000 0.970 310 Y HN -0.005 nan 8.280 nan 0.000 0.498 311 I N -0.077 120.286 120.570 -0.344 0.000 2.315 311 I HA -0.241 3.929 4.170 0.001 0.000 0.248 311 I C 2.215 178.204 176.117 -0.212 0.000 1.117 311 I CA 1.992 63.047 61.300 -0.409 0.000 1.404 311 I CB -0.787 36.910 38.000 -0.504 0.000 1.071 311 I HN 0.322 nan 8.210 nan 0.000 0.419 312 T N 0.987 115.500 114.554 -0.068 0.000 2.684 312 T HA -0.166 4.185 4.350 0.001 0.000 0.267 312 T C 1.789 176.502 174.700 0.021 0.000 1.036 312 T CA 1.687 63.835 62.100 0.080 0.000 1.148 312 T CB -0.403 68.624 68.868 0.265 0.000 0.863 312 T HN 0.329 nan 8.240 nan 0.000 0.436 313 N N 1.191 119.896 118.700 0.008 0.000 2.061 313 N HA -0.037 4.703 4.740 0.001 0.000 0.193 313 N C 1.876 177.302 175.510 -0.140 0.000 1.030 313 N CA 1.123 54.140 53.050 -0.055 0.000 0.856 313 N CB -0.547 37.921 38.487 -0.032 0.000 1.023 313 N HN 0.397 nan 8.380 nan 0.000 0.424 314 I N 0.787 121.221 120.570 -0.227 0.000 2.226 314 I HA -0.219 3.951 4.170 0.001 0.000 0.245 314 I C 2.098 178.116 176.117 -0.165 0.000 1.100 314 I CA 0.951 62.109 61.300 -0.236 0.000 1.374 314 I CB -0.065 37.719 38.000 -0.359 0.000 1.057 314 I HN 0.065 nan 8.210 nan 0.000 0.413 315 R N 0.357 120.781 120.500 -0.127 0.000 2.090 315 R HA -0.006 4.335 4.340 0.001 0.000 0.228 315 R C 2.135 178.348 176.300 -0.145 0.000 1.110 315 R CA 1.238 57.302 56.100 -0.059 0.000 0.973 315 R CB -0.713 29.634 30.300 0.079 0.000 0.869 315 R HN 0.403 nan 8.270 nan 0.000 0.440 316 M N 0.628 120.087 119.600 -0.234 0.000 2.117 316 M HA -0.182 4.298 4.480 0.001 0.000 0.262 316 M C 2.462 178.587 176.300 -0.291 0.000 1.065 316 M CA 1.643 56.672 55.300 -0.452 0.000 1.114 316 M CB -0.346 32.015 32.600 -0.398 0.000 1.361 316 M HN 0.151 nan 8.290 nan 0.000 0.408 317 Q N 0.461 120.149 119.800 -0.187 0.000 2.096 317 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 317 Q C 1.982 177.903 176.000 -0.130 0.000 0.982 317 Q CA 1.963 57.684 55.803 -0.136 0.000 0.850 317 Q CB -0.126 28.545 28.738 -0.111 0.000 0.901 317 Q HN 0.545 nan 8.270 nan 0.000 0.422 318 A N 0.136 122.876 122.820 -0.132 0.000 2.070 318 A HA -0.097 4.224 4.320 0.001 0.000 0.220 318 A C 1.730 179.243 177.584 -0.118 0.000 1.159 318 A CA 1.452 53.422 52.037 -0.113 0.000 0.656 318 A CB -0.279 18.665 19.000 -0.095 0.000 0.800 318 A HN 0.434 nan 8.150 nan 0.000 0.453 319 V N -4.511 115.315 119.914 -0.147 0.000 3.121 319 V HA 0.591 4.712 4.120 0.001 0.000 0.344 319 V C 1.020 177.042 176.094 -0.120 0.000 1.390 319 V CA 0.251 62.472 62.300 -0.132 0.000 1.177 319 V CB -0.850 30.882 31.823 -0.152 0.000 1.163 319 V HN 1.367 nan 8.190 nan 0.000 0.484 320 G N 0.995 109.726 108.800 -0.115 0.000 2.176 320 G HA2 -0.232 3.729 3.960 0.001 0.000 0.252 320 G HA3 -0.232 3.729 3.960 0.001 0.000 0.252 320 G C -0.200 174.651 174.900 -0.081 0.000 1.024 320 G CA 0.688 45.739 45.100 -0.082 0.000 0.755 320 G HN 0.615 nan 8.290 nan 0.000 0.507 321 L N -0.305 120.841 121.223 -0.129 0.000 2.358 321 L HA 0.533 4.874 4.340 0.001 0.000 0.268 321 L C 0.305 177.150 176.870 -0.040 0.000 1.032 321 L CA -1.308 53.481 54.840 -0.085 0.000 0.805 321 L CB 0.692 42.642 42.059 -0.182 0.000 1.253 321 L HN -0.060 nan 8.230 nan 0.000 0.452 322 D N 1.297 121.735 120.400 0.063 0.000 2.362 322 D HA 0.238 4.879 4.640 0.001 0.000 0.242 322 D C -0.192 176.160 176.300 0.087 0.000 1.132 322 D CA -0.007 54.034 54.000 0.067 0.000 0.907 322 D CB 1.007 41.827 40.800 0.033 0.000 1.195 322 D HN 0.210 nan 8.370 nan 0.000 0.429 323 L N 3.872 125.105 121.223 0.017 0.000 2.325 323 L HA 0.158 4.498 4.340 0.001 0.000 0.284 323 L C -1.044 175.800 176.870 -0.044 0.000 1.089 323 L CA -1.277 53.545 54.840 -0.030 0.000 0.836 323 L CB 0.614 42.663 42.059 -0.017 0.000 1.184 323 L HN 0.229 nan 8.230 nan 0.000 0.444 324 P HA -0.014 nan 4.420 nan 0.000 0.229 324 P C -0.141 176.865 177.300 -0.490 0.000 1.160 324 P CA 0.859 63.700 63.100 -0.432 0.000 0.777 324 P CB 0.264 31.380 31.700 -0.974 0.000 0.814 325 F N -0.671 119.299 119.950 0.032 0.000 2.546 325 F HA 0.388 4.916 4.527 0.001 0.000 0.320 325 F C 1.659 177.479 175.800 0.032 0.000 1.076 325 F CA -0.886 57.132 58.000 0.032 0.000 0.928 325 F CB 1.003 40.016 39.000 0.023 0.000 1.189 325 F HN -0.393 nan 8.300 nan 0.000 0.465 326 Q N 0.049 119.999 119.800 0.251 0.000 2.311 326 Q HA 0.010 4.350 4.340 0.001 0.000 0.203 326 Q C 0.318 176.398 176.000 0.133 0.000 0.954 326 Q CA 0.575 56.466 55.803 0.146 0.000 0.885 326 Q CB -0.386 28.420 28.738 0.112 0.000 0.963 326 Q HN 0.676 nan 8.270 nan 0.000 0.471 327 T N 1.544 116.190 114.554 0.153 0.000 2.849 327 T HA -0.027 4.323 4.350 0.001 0.000 0.289 327 T C 1.110 175.909 174.700 0.164 0.000 1.010 327 T CA 0.572 62.750 62.100 0.131 0.000 1.161 327 T CB 0.466 69.398 68.868 0.107 0.000 0.989 327 T HN 0.205 nan 8.240 nan 0.000 0.523 328 R N 1.001 121.594 120.500 0.155 0.000 2.394 328 R HA 0.161 4.501 4.340 0.001 0.000 0.220 328 R C 0.603 177.054 176.300 0.250 0.000 0.887 328 R CA 0.024 56.226 56.100 0.171 0.000 1.034 328 R CB 0.635 30.995 30.300 0.101 0.000 1.179 328 R HN 0.694 nan 8.270 nan 0.000 0.561 329 S N -0.273 115.518 115.700 0.152 0.000 2.599 329 S HA 0.343 4.813 4.470 0.001 0.000 0.287 329 S C -0.954 173.367 174.600 -0.466 0.000 1.105 329 S CA -1.008 57.153 58.200 -0.065 0.000 0.899 329 S CB 2.130 65.299 63.200 -0.051 0.000 1.100 329 S HN -0.052 nan 8.310 nan 0.000 0.482 330 N N 2.341 120.565 118.700 -0.794 0.000 2.408 330 N HA 0.388 5.128 4.740 0.001 0.000 0.257 330 N C -1.539 173.748 175.510 -0.370 0.000 1.064 330 N CA -2.212 50.312 53.050 -0.877 0.000 0.952 330 N CB 1.071 39.059 38.487 -0.831 0.000 1.093 330 N HN 0.467 nan 8.380 nan 0.000 0.490 331 P HA 0.034 nan 4.420 nan 0.000 0.236 331 P C 0.290 177.448 177.300 -0.236 0.000 1.177 331 P CA 0.755 63.759 63.100 -0.161 0.000 0.773 331 P CB -0.006 31.645 31.700 -0.081 0.000 0.878 332 I N -3.196 117.130 120.570 -0.406 0.000 2.859 332 I HA 0.390 4.561 4.170 0.001 0.000 0.296 332 I C -1.879 173.727 176.117 -0.852 0.000 1.300 332 I CA -2.783 57.977 61.300 -0.900 0.000 1.020 332 I CB 1.249 38.467 38.000 -1.303 0.000 1.823 332 I HN -0.313 nan 8.210 nan 0.000 0.599 333 P HA -0.161 nan 4.420 nan 0.000 0.221 333 P C 1.445 178.670 177.300 -0.124 0.000 1.145 333 P CA 1.407 64.371 63.100 -0.226 0.000 0.795 333 P CB -0.208 31.432 31.700 -0.100 0.000 0.775 334 W N -0.428 120.904 121.300 0.053 0.000 2.468 334 W HA -0.015 4.645 4.660 0.001 0.000 0.262 334 W C 1.718 178.334 176.519 0.161 0.000 1.241 334 W CA -0.203 57.194 57.345 0.086 0.000 1.232 334 W CB -1.655 27.882 29.460 0.129 0.000 1.124 334 W HN -0.096 nan 8.180 nan 0.000 0.597 335 I N 2.334 122.931 120.570 0.044 0.000 2.286 335 I HA -0.330 3.841 4.170 0.001 0.000 0.248 335 I C 2.075 178.307 176.117 0.191 0.000 1.115 335 I CA 1.490 62.902 61.300 0.187 0.000 1.392 335 I CB -0.287 37.652 38.000 -0.101 0.000 1.065 335 I HN -0.097 nan 8.210 nan 0.000 0.418 336 N N 0.297 119.065 118.700 0.113 0.000 2.223 336 N HA -0.155 4.585 4.740 0.001 0.000 0.185 336 N C 1.657 177.185 175.510 0.030 0.000 1.016 336 N CA 1.871 54.977 53.050 0.093 0.000 0.863 336 N CB -0.562 37.967 38.487 0.070 0.000 0.983 336 N HN 0.387 nan 8.380 nan 0.000 0.429 337 T N -0.338 114.217 114.554 0.000 0.000 2.821 337 T HA -0.099 4.251 4.350 0.001 0.000 0.267 337 T C 1.530 176.036 174.700 -0.324 0.000 1.046 337 T CA 0.917 62.917 62.100 -0.166 0.000 1.139 337 T CB -0.259 68.480 68.868 -0.214 0.000 0.871 337 T HN 0.394 nan 8.240 nan 0.000 0.454 338 W N 0.542 121.685 121.300 -0.262 0.000 2.453 338 W HA 0.285 4.946 4.660 0.001 0.000 0.289 338 W C 0.192 176.436 176.519 -0.459 0.000 1.215 338 W CA -0.646 56.339 57.345 -0.600 0.000 1.297 338 W CB -0.353 28.208 29.460 -1.498 0.000 1.113 338 W HN 0.066 nan 8.180 nan 0.000 0.551 339 L N 0.847 122.050 121.223 -0.034 0.000 2.416 339 L HA 0.119 4.460 4.340 0.001 0.000 0.272 339 L C 0.067 176.940 176.870 0.004 0.000 1.161 339 L CA -0.641 54.230 54.840 0.052 0.000 0.845 339 L CB 0.315 42.493 42.059 0.198 0.000 1.119 339 L HN -0.342 nan 8.230 nan 0.000 0.464 340 V N 3.787 123.689 119.914 -0.019 0.000 2.370 340 V HA 0.853 4.973 4.120 0.001 0.000 0.279 340 V C 0.498 176.594 176.094 0.002 0.000 1.029 340 V CA 0.273 62.544 62.300 -0.048 0.000 0.870 340 V CB 0.386 32.132 31.823 -0.128 0.000 0.984 340 V HN 1.091 nan 8.190 nan 0.000 0.451 341 S N 0.000 115.713 115.700 0.022 0.000 2.498 341 S HA 0.000 4.470 4.470 0.001 0.000 0.327 341 S CA 0.000 nan 58.200 nan 0.000 1.107 341 S CB 0.000 nan 63.200 nan 0.000 0.593 341 S HN 0.000 nan 8.310 nan 0.000 0.517