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 2av8_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SFTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV SFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.485 177.584 -0.166 0.000 1.274 1 A CA 0.000 51.969 52.037 -0.113 0.000 0.836 1 A CB 0.000 18.943 19.000 -0.096 0.000 0.831 2 Y N 1.509 121.545 120.300 -0.440 0.000 2.310 2 Y HA 0.630 5.180 4.550 0.001 0.000 0.326 2 Y C 0.203 175.977 175.900 -0.210 0.000 1.151 2 Y CA 0.784 58.621 58.100 -0.439 0.000 1.195 2 Y CB 1.362 39.432 38.460 -0.650 0.000 1.210 2 Y HN 0.176 nan 8.280 nan 0.000 0.483 3 T N 3.138 117.137 114.554 -0.925 0.000 2.971 3 T HA 0.192 4.543 4.350 0.001 0.000 0.304 3 T C 0.526 174.758 174.700 -0.779 0.000 1.038 3 T CA -0.025 61.720 62.100 -0.592 0.000 1.007 3 T CB 0.716 69.393 68.868 -0.319 0.000 1.055 3 T HN 0.795 nan 8.240 nan 0.000 0.451 4 T N 1.871 116.199 114.554 -0.376 0.000 3.098 4 T HA 0.153 4.503 4.350 0.001 0.000 0.266 4 T C 0.214 174.909 174.700 -0.007 0.000 1.145 4 T CA 0.434 62.442 62.100 -0.153 0.000 1.092 4 T CB -0.408 68.474 68.868 0.023 0.000 0.908 4 T HN 0.496 nan 8.240 nan 0.000 0.526 5 F N 2.514 122.341 119.950 -0.204 0.000 3.395 5 F HA 0.350 4.877 4.527 0.001 0.000 0.382 5 F C -0.458 175.259 175.800 -0.139 0.000 1.264 5 F CA -1.316 56.601 58.000 -0.139 0.000 1.277 5 F CB 0.869 39.815 39.000 -0.090 0.000 1.780 5 F HN 0.117 nan 8.300 nan 0.000 0.691 6 S N 3.810 119.217 115.700 -0.488 0.000 2.498 6 S HA 0.092 4.562 4.470 0.001 0.000 0.281 6 S C 0.729 175.107 174.600 -0.370 0.000 1.265 6 S CA -0.455 57.535 58.200 -0.350 0.000 1.071 6 S CB 1.322 64.337 63.200 -0.308 0.000 0.894 6 S HN 0.845 nan 8.310 nan 0.000 0.491 7 Q N 1.361 121.097 119.800 -0.107 0.000 2.435 7 Q HA -0.010 4.330 4.340 0.001 0.000 0.207 7 Q C 0.931 176.912 176.000 -0.030 0.000 0.956 7 Q CA 0.753 56.571 55.803 0.025 0.000 0.917 7 Q CB 0.009 28.786 28.738 0.065 0.000 0.997 7 Q HN 0.832 nan 8.270 nan 0.000 0.497 8 T N 0.813 115.318 114.554 -0.081 0.000 2.794 8 T HA 0.100 4.450 4.350 0.001 0.000 0.296 8 T C -0.297 174.354 174.700 -0.081 0.000 0.949 8 T CA -0.576 61.487 62.100 -0.062 0.000 1.101 8 T CB 0.712 69.549 68.868 -0.053 0.000 0.905 8 T HN -0.049 nan 8.240 nan 0.000 0.516 9 K N 4.434 124.805 120.400 -0.048 0.000 2.379 9 K HA 0.184 4.505 4.320 0.001 0.000 0.284 9 K C -0.003 176.569 176.600 -0.048 0.000 1.044 9 K CA -0.203 56.054 56.287 -0.049 0.000 0.974 9 K CB 0.093 32.580 32.500 -0.021 0.000 0.962 9 K HN 0.929 nan 8.250 nan 0.000 0.474 10 N N 0.809 119.473 118.700 -0.060 0.000 2.455 10 N HA 0.134 4.874 4.740 0.001 0.000 0.278 10 N C -1.717 173.766 175.510 -0.045 0.000 1.291 10 N CA -1.051 51.971 53.050 -0.047 0.000 0.780 10 N CB 1.381 39.837 38.487 -0.052 0.000 1.520 10 N HN 0.219 nan 8.380 nan 0.000 0.486 11 D N 0.170 120.549 120.400 -0.034 0.000 2.339 11 D HA 0.110 4.750 4.640 0.001 0.000 0.241 11 D C 0.185 176.459 176.300 -0.042 0.000 1.183 11 D CA -0.022 53.957 54.000 -0.035 0.000 0.859 11 D CB 1.022 41.806 40.800 -0.026 0.000 1.067 11 D HN 0.570 nan 8.370 nan 0.000 0.484 12 Q N 2.683 122.450 119.800 -0.055 0.000 2.436 12 Q HA 0.014 4.355 4.340 0.001 0.000 0.209 12 Q C 1.558 177.517 176.000 -0.068 0.000 0.965 12 Q CA 0.593 56.358 55.803 -0.063 0.000 0.910 12 Q CB 0.416 29.105 28.738 -0.081 0.000 0.980 12 Q HN 0.612 nan 8.270 nan 0.000 0.491 13 L N 0.869 122.051 121.223 -0.068 0.000 2.492 13 L HA -0.052 4.289 4.340 0.001 0.000 0.223 13 L C 1.500 178.319 176.870 -0.085 0.000 1.132 13 L CA 0.784 55.570 54.840 -0.090 0.000 0.850 13 L CB -0.017 41.995 42.059 -0.079 0.000 0.966 13 L HN 0.203 nan 8.230 nan 0.000 0.454 14 K N -1.146 119.225 120.400 -0.049 0.000 2.618 14 K HA 0.261 4.582 4.320 0.001 0.000 0.207 14 K C -0.123 176.478 176.600 0.002 0.000 1.058 14 K CA -0.301 55.971 56.287 -0.024 0.000 1.086 14 K CB 0.605 33.097 32.500 -0.012 0.000 0.827 14 K HN -0.056 nan 8.250 nan 0.000 0.481 15 E N 2.697 122.895 120.200 -0.002 0.000 2.212 15 E HA 0.350 4.701 4.350 0.001 0.000 0.270 15 E C -2.498 174.139 176.600 0.061 0.000 0.956 15 E CA -2.273 54.145 56.400 0.031 0.000 0.825 15 E CB 1.722 31.429 29.700 0.012 0.000 1.167 15 E HN 0.147 nan 8.360 nan 0.000 0.400 16 P HA 0.140 nan 4.420 nan 0.000 0.274 16 P C 0.730 178.101 177.300 0.119 0.000 1.246 16 P CA -0.148 63.052 63.100 0.168 0.000 0.795 16 P CB 0.899 32.739 31.700 0.233 0.000 1.006 17 M N -0.297 119.380 119.600 0.129 0.000 2.108 17 M HA -0.096 4.384 4.480 0.001 0.000 0.261 17 M C 0.321 176.351 176.300 -0.450 0.000 1.066 17 M CA 2.146 57.352 55.300 -0.156 0.000 1.107 17 M CB -0.338 32.141 32.600 -0.202 0.000 1.356 17 M HN 0.268 nan 8.290 nan 0.000 0.406 18 F N -2.367 117.652 119.950 0.115 0.000 2.598 18 F HA 0.351 4.879 4.527 0.001 0.000 0.327 18 F C 0.246 176.098 175.800 0.087 0.000 1.057 18 F CA -1.033 56.929 58.000 -0.064 0.000 0.957 18 F CB 0.882 39.731 39.000 -0.253 0.000 1.278 18 F HN 0.029 nan 8.300 nan 0.000 0.484 19 F N -1.181 118.989 119.950 0.367 0.000 2.778 19 F HA -0.237 4.290 4.527 0.001 0.000 0.399 19 F C 1.358 177.362 175.800 0.341 0.000 0.604 19 F CA 0.549 58.755 58.000 0.344 0.000 1.106 19 F CB -1.934 37.175 39.000 0.181 0.000 1.643 19 F HN 0.613 nan 8.300 nan 0.000 0.290 20 G N -0.472 108.536 108.800 0.345 0.000 2.468 20 G HA2 0.263 4.224 3.960 0.001 0.000 0.264 20 G HA3 0.263 4.224 3.960 0.001 0.000 0.264 20 G C -0.168 174.852 174.900 0.199 0.000 1.460 20 G CA -0.061 45.185 45.100 0.242 0.000 1.060 20 G HN 0.324 nan 8.290 nan 0.000 0.543 21 Q N 0.338 120.202 119.800 0.107 0.000 2.313 21 Q HA 0.176 4.516 4.340 0.001 0.000 0.266 21 Q C -2.154 173.858 176.000 0.021 0.000 0.989 21 Q CA -1.363 54.468 55.803 0.046 0.000 0.890 21 Q CB 0.737 29.470 28.738 -0.008 0.000 1.200 21 Q HN 0.084 nan 8.270 nan 0.000 0.396 22 P HA -0.083 nan 4.420 nan 0.000 0.267 22 P C -1.040 176.195 177.300 -0.108 0.000 1.200 22 P CA -0.102 62.982 63.100 -0.026 0.000 0.772 22 P CB 0.463 32.061 31.700 -0.170 0.000 0.855 23 V N 2.899 122.771 119.914 -0.071 0.000 2.585 23 V HA 0.010 4.130 4.120 0.001 0.000 0.296 23 V C 1.282 177.246 176.094 -0.217 0.000 1.035 23 V CA 0.516 62.745 62.300 -0.118 0.000 1.084 23 V CB 0.232 32.021 31.823 -0.057 0.000 0.953 23 V HN 0.723 nan 8.190 nan 0.000 0.483 24 N N 3.951 122.453 118.700 -0.329 0.000 2.830 24 N HA 0.065 4.805 4.740 0.001 0.000 0.232 24 N C 0.118 175.511 175.510 -0.196 0.000 1.062 24 N CA -0.037 52.624 53.050 -0.649 0.000 1.204 24 N CB -0.180 37.539 38.487 -1.281 0.000 1.589 24 N HN 0.342 nan 8.380 nan 0.000 0.604 25 V N 1.422 121.267 119.914 -0.115 0.000 2.508 25 V HA 0.512 4.632 4.120 0.001 0.000 0.281 25 V C 0.214 176.279 176.094 -0.049 0.000 1.041 25 V CA -0.693 61.636 62.300 0.049 0.000 1.016 25 V CB 0.217 32.064 31.823 0.040 0.000 0.984 25 V HN 0.605 nan 8.190 nan 0.000 0.478 26 A N 7.673 130.480 122.820 -0.021 0.000 2.539 26 A HA 0.530 4.850 4.320 0.001 0.000 0.306 26 A C 0.522 177.916 177.584 -0.315 0.000 1.392 26 A CA -0.457 51.493 52.037 -0.145 0.000 1.060 26 A CB -0.247 18.782 19.000 0.047 0.000 1.134 26 A HN 0.923 nan 8.150 nan 0.000 0.542 27 R N 1.259 121.444 120.500 -0.524 0.000 2.711 27 R HA 0.679 5.019 4.340 0.001 0.000 0.284 27 R C -1.416 174.403 176.300 -0.801 0.000 0.968 27 R CA -0.711 55.112 56.100 -0.461 0.000 0.924 27 R CB 0.864 31.053 30.300 -0.186 0.000 1.162 27 R HN 0.430 nan 8.270 nan 0.000 0.465 28 Y N 0.184 120.499 120.300 0.025 0.000 2.738 28 Y HA 0.108 4.658 4.550 0.001 0.000 0.249 28 Y C 0.673 176.587 175.900 0.023 0.000 1.157 28 Y CA -0.580 57.538 58.100 0.031 0.000 1.189 28 Y CB 0.595 39.077 38.460 0.036 0.000 1.262 28 Y HN 0.770 nan 8.280 nan 0.000 0.554 29 D N 0.534 120.978 120.400 0.073 0.000 2.289 29 D HA -0.079 4.561 4.640 0.001 0.000 0.207 29 D C 0.365 176.684 176.300 0.031 0.000 0.966 29 D CA 0.478 54.512 54.000 0.056 0.000 0.868 29 D CB 0.184 41.004 40.800 0.034 0.000 0.943 29 D HN 0.540 nan 8.370 nan 0.000 0.514 30 Q N 0.840 120.645 119.800 0.008 0.000 2.292 30 Q HA 0.291 4.631 4.340 0.001 0.000 0.270 30 Q C -1.156 174.840 176.000 -0.008 0.000 1.024 30 Q CA -0.953 54.848 55.803 -0.004 0.000 0.768 30 Q CB 1.872 30.597 28.738 -0.023 0.000 1.250 30 Q HN -0.023 nan 8.270 nan 0.000 0.447 31 Q N 2.377 122.180 119.800 0.006 0.000 2.312 31 Q HA 0.310 4.650 4.340 0.001 0.000 0.263 31 Q C -0.395 175.581 176.000 -0.040 0.000 0.995 31 Q CA -0.795 55.017 55.803 0.016 0.000 0.853 31 Q CB 2.451 31.231 28.738 0.070 0.000 1.300 31 Q HN 0.830 nan 8.270 nan 0.000 0.448 32 K N 1.552 121.891 120.400 -0.102 0.000 2.167 32 K HA 0.010 4.330 4.320 0.001 0.000 0.203 32 K C -0.572 175.785 176.600 -0.405 0.000 1.052 32 K CA 0.898 56.997 56.287 -0.313 0.000 0.956 32 K CB 0.425 32.639 32.500 -0.478 0.000 0.735 32 K HN 0.578 nan 8.250 nan 0.000 0.451 33 Y N 1.098 121.448 120.300 0.083 0.000 2.373 33 Y HA 0.173 4.723 4.550 0.001 0.000 0.327 33 Y C 0.032 175.901 175.900 -0.051 0.000 1.036 33 Y CA -1.461 56.648 58.100 0.016 0.000 1.265 33 Y CB 1.652 40.131 38.460 0.032 0.000 1.108 33 Y HN -0.014 nan 8.280 nan 0.000 0.471 34 D N 1.445 121.885 120.400 0.068 0.000 2.271 34 D HA -0.201 4.440 4.640 0.001 0.000 0.207 34 D C 2.129 178.355 176.300 -0.124 0.000 0.983 34 D CA 1.249 55.244 54.000 -0.008 0.000 0.878 34 D CB 0.255 41.047 40.800 -0.014 0.000 0.920 34 D HN 0.601 nan 8.370 nan 0.000 0.479 35 I N 0.477 120.874 120.570 -0.289 0.000 2.151 35 I HA -0.301 3.870 4.170 0.001 0.000 0.243 35 I C 1.778 177.559 176.117 -0.560 0.000 1.080 35 I CA 1.288 62.254 61.300 -0.557 0.000 1.339 35 I CB -0.381 37.065 38.000 -0.924 0.000 1.039 35 I HN -0.183 nan 8.210 nan 0.000 0.409 36 F N 0.877 120.716 119.950 -0.185 0.000 2.095 36 F HA -0.189 4.339 4.527 0.001 0.000 0.298 36 F C 2.583 178.320 175.800 -0.105 0.000 1.104 36 F CA 1.680 59.558 58.000 -0.203 0.000 1.232 36 F CB -1.424 37.569 39.000 -0.012 0.000 0.987 36 F HN 0.173 nan 8.300 nan 0.000 0.475 37 E N 0.950 121.237 120.200 0.146 0.000 2.110 37 E HA -0.185 4.165 4.350 0.001 0.000 0.193 37 E C 1.951 178.559 176.600 0.012 0.000 0.988 37 E CA 1.561 58.034 56.400 0.121 0.000 0.804 37 E CB -0.267 29.506 29.700 0.122 0.000 0.745 37 E HN 0.302 nan 8.360 nan 0.000 0.458 38 K N -0.130 120.225 120.400 -0.076 0.000 2.032 38 K HA -0.104 4.217 4.320 0.001 0.000 0.209 38 K C 2.269 178.767 176.600 -0.169 0.000 1.048 38 K CA 1.592 57.805 56.287 -0.123 0.000 0.927 38 K CB -0.274 32.125 32.500 -0.168 0.000 0.712 38 K HN 0.188 nan 8.250 nan 0.000 0.441 39 L N 0.727 121.775 121.223 -0.291 0.000 2.046 39 L HA -0.201 4.140 4.340 0.001 0.000 0.208 39 L C 2.360 179.170 176.870 -0.099 0.000 1.077 39 L CA 1.135 55.712 54.840 -0.439 0.000 0.747 39 L CB -0.496 40.868 42.059 -1.158 0.000 0.896 39 L HN 0.192 nan 8.230 nan 0.000 0.432 40 I N -0.077 120.555 120.570 0.103 0.000 2.099 40 I HA -0.308 3.862 4.170 0.001 0.000 0.239 40 I C 2.517 178.713 176.117 0.131 0.000 1.066 40 I CA 1.524 63.011 61.300 0.312 0.000 1.324 40 I CB -0.374 37.782 38.000 0.260 0.000 1.037 40 I HN 0.270 nan 8.210 nan 0.000 0.401 41 E N 0.605 120.822 120.200 0.028 0.000 2.097 41 E HA -0.247 4.104 4.350 0.001 0.000 0.196 41 E C 2.195 178.740 176.600 -0.091 0.000 1.000 41 E CA 1.044 57.429 56.400 -0.025 0.000 0.804 41 E CB -0.057 29.620 29.700 -0.038 0.000 0.740 41 E HN 0.306 nan 8.360 nan 0.000 0.454 42 K N 0.618 120.914 120.400 -0.173 0.000 2.026 42 K HA -0.119 4.201 4.320 0.001 0.000 0.208 42 K C 2.196 178.444 176.600 -0.587 0.000 1.048 42 K CA 0.960 56.970 56.287 -0.461 0.000 0.929 42 K CB -0.237 31.990 32.500 -0.455 0.000 0.713 42 K HN 0.098 nan 8.250 nan 0.000 0.439 43 Q N 0.827 120.567 119.800 -0.099 0.000 2.061 43 Q HA -0.093 4.247 4.340 0.001 0.000 0.204 43 Q C 2.329 178.465 176.000 0.227 0.000 0.984 43 Q CA 1.200 57.125 55.803 0.203 0.000 0.846 43 Q CB -0.395 28.634 28.738 0.484 0.000 0.902 43 Q HN 0.332 nan 8.270 nan 0.000 0.421 44 L N 0.751 122.071 121.223 0.163 0.000 2.081 44 L HA -0.219 4.122 4.340 0.001 0.000 0.212 44 L C 2.454 179.429 176.870 0.174 0.000 1.080 44 L CA 1.671 56.605 54.840 0.158 0.000 0.754 44 L CB -0.795 41.300 42.059 0.060 0.000 0.893 44 L HN 0.248 nan 8.230 nan 0.000 0.433 45 S N -1.045 114.699 115.700 0.073 0.000 2.489 45 S HA -0.052 4.418 4.470 0.001 0.000 0.228 45 S C 1.617 176.444 174.600 0.378 0.000 0.995 45 S CA 0.429 58.709 58.200 0.134 0.000 0.934 45 S CB -0.348 62.860 63.200 0.014 0.000 0.771 45 S HN 0.242 nan 8.310 nan 0.000 0.522 46 F N 1.210 121.318 119.950 0.263 0.000 2.789 46 F HA 0.434 4.962 4.527 0.001 0.000 0.300 46 F C 0.678 176.722 175.800 0.405 0.000 1.132 46 F CA -2.352 55.823 58.000 0.292 0.000 1.404 46 F CB -1.270 37.903 39.000 0.288 0.000 1.114 46 F HN 0.174 nan 8.300 nan 0.000 0.584 47 F N 3.432 123.641 119.950 0.431 0.000 2.537 47 F HA -0.029 4.499 4.527 0.001 0.000 0.402 47 F C 0.221 176.219 175.800 0.329 0.000 1.005 47 F CA -0.196 57.985 58.000 0.302 0.000 1.203 47 F CB 0.151 39.268 39.000 0.196 0.000 0.955 47 F HN 0.115 nan 8.300 nan 0.000 0.547 48 W N 6.762 127.636 121.300 -0.710 0.000 3.118 48 W HA 0.581 5.241 4.660 0.001 0.000 0.328 48 W C -1.638 174.444 176.519 -0.729 0.000 1.239 48 W CA -1.247 55.793 57.345 -0.510 0.000 1.176 48 W CB 0.949 30.271 29.460 -0.229 0.000 1.433 48 W HN 0.312 nan 8.180 nan 0.000 0.562 49 R N 2.676 122.950 120.500 -0.377 0.000 2.393 49 R HA 0.253 4.594 4.340 0.001 0.000 0.315 49 R C -1.580 174.608 176.300 -0.186 0.000 0.952 49 R CA -1.790 54.064 56.100 -0.410 0.000 0.842 49 R CB 2.682 32.874 30.300 -0.181 0.000 1.163 49 R HN 0.181 nan 8.270 nan 0.000 0.450 50 P HA -0.142 nan 4.420 nan 0.000 0.218 50 P C 0.256 177.292 177.300 -0.441 0.000 1.148 50 P CA 1.238 64.254 63.100 -0.141 0.000 0.822 50 P CB 0.491 32.058 31.700 -0.222 0.000 0.784 51 E N 0.164 120.116 120.200 -0.414 0.000 2.331 51 E HA -0.163 4.187 4.350 0.001 0.000 0.199 51 E C 1.478 177.957 176.600 -0.200 0.000 1.008 51 E CA 0.910 57.077 56.400 -0.389 0.000 0.843 51 E CB -0.529 29.076 29.700 -0.159 0.000 0.761 51 E HN 0.406 nan 8.360 nan 0.000 0.507 52 E N -0.010 120.122 120.200 -0.113 0.000 2.463 52 E HA 0.084 4.434 4.350 0.001 0.000 0.193 52 E C -0.277 176.344 176.600 0.035 0.000 1.041 52 E CA 0.040 56.436 56.400 -0.006 0.000 0.879 52 E CB 0.596 30.310 29.700 0.024 0.000 0.997 52 E HN 0.039 nan 8.360 nan 0.000 0.478 53 V N 2.155 122.088 119.914 0.033 0.000 2.427 53 V HA 0.109 4.229 4.120 0.001 0.000 0.286 53 V C -0.079 176.136 176.094 0.202 0.000 1.034 53 V CA -1.010 61.352 62.300 0.103 0.000 0.893 53 V CB 1.776 33.663 31.823 0.106 0.000 0.982 53 V HN -0.061 nan 8.190 nan 0.000 0.452 54 D N 3.844 124.330 120.400 0.143 0.000 2.344 54 D HA 0.136 4.776 4.640 0.001 0.000 0.253 54 D C 0.665 177.032 176.300 0.112 0.000 1.255 54 D CA -0.075 54.004 54.000 0.132 0.000 0.894 54 D CB 1.304 42.152 40.800 0.080 0.000 1.067 54 D HN 0.399 nan 8.370 nan 0.000 0.492 55 V N 1.698 121.669 119.914 0.095 0.000 3.271 55 V HA 0.106 4.226 4.120 0.001 0.000 0.327 55 V C 1.693 177.765 176.094 -0.037 0.000 1.389 55 V CA 0.447 62.755 62.300 0.014 0.000 1.156 55 V CB -0.502 31.286 31.823 -0.058 0.000 1.103 55 V HN 0.450 nan 8.190 nan 0.000 0.453 56 S N 2.213 117.904 115.700 -0.015 0.000 2.344 56 S HA -0.233 4.237 4.470 0.001 0.000 0.217 56 S C 1.960 176.546 174.600 -0.023 0.000 1.033 56 S CA 1.502 59.688 58.200 -0.023 0.000 1.017 56 S CB -0.611 62.587 63.200 -0.003 0.000 0.941 56 S HN 0.505 nan 8.310 nan 0.000 0.430 57 R N 2.022 122.516 120.500 -0.010 0.000 2.355 57 R HA 0.087 4.427 4.340 0.001 0.000 0.219 57 R C 1.452 177.735 176.300 -0.029 0.000 1.107 57 R CA 1.131 57.223 56.100 -0.013 0.000 1.021 57 R CB -0.964 29.336 30.300 -0.001 0.000 0.852 57 R HN 0.533 nan 8.270 nan 0.000 0.475 58 D N -0.497 119.878 120.400 -0.042 0.000 2.183 58 D HA -0.090 4.550 4.640 0.001 0.000 0.203 58 D C 1.756 178.008 176.300 -0.080 0.000 0.969 58 D CA 0.816 54.770 54.000 -0.077 0.000 0.842 58 D CB -0.044 40.703 40.800 -0.090 0.000 0.957 58 D HN 0.138 nan 8.370 nan 0.000 0.484 59 R N 0.466 120.931 120.500 -0.058 0.000 2.091 59 R HA -0.079 4.261 4.340 0.001 0.000 0.238 59 R C 2.290 178.588 176.300 -0.004 0.000 1.136 59 R CA 0.886 56.969 56.100 -0.027 0.000 0.959 59 R CB -0.344 29.938 30.300 -0.030 0.000 0.856 59 R HN 0.240 nan 8.270 nan 0.000 0.437 60 I N 0.572 121.127 120.570 -0.025 0.000 2.252 60 I HA -0.252 3.919 4.170 0.001 0.000 0.245 60 I C 0.933 177.019 176.117 -0.052 0.000 1.102 60 I CA 1.747 63.029 61.300 -0.031 0.000 1.385 60 I CB -0.206 37.778 38.000 -0.027 0.000 1.064 60 I HN 0.217 nan 8.210 nan 0.000 0.414 61 D N 0.401 120.764 120.400 -0.063 0.000 2.087 61 D HA -0.282 4.358 4.640 0.001 0.000 0.192 61 D C 1.917 178.126 176.300 -0.152 0.000 0.993 61 D CA 1.754 55.696 54.000 -0.097 0.000 0.828 61 D CB -0.657 40.079 40.800 -0.107 0.000 0.968 61 D HN 0.476 nan 8.370 nan 0.000 0.448 62 Y N 1.482 121.602 120.300 -0.300 0.000 2.128 62 Y HA -0.242 4.309 4.550 0.001 0.000 0.284 62 Y C 2.225 177.991 175.900 -0.222 0.000 1.154 62 Y CA 1.651 59.530 58.100 -0.367 0.000 1.149 62 Y CB -0.138 38.077 38.460 -0.409 0.000 0.976 62 Y HN -0.067 nan 8.280 nan 0.000 0.505 63 Q N -0.235 119.473 119.800 -0.153 0.000 2.167 63 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 63 Q C 2.381 178.260 176.000 -0.203 0.000 0.970 63 Q CA 1.285 56.985 55.803 -0.172 0.000 0.855 63 Q CB -0.679 28.034 28.738 -0.041 0.000 0.911 63 Q HN 0.616 nan 8.270 nan 0.000 0.438 64 A N 0.224 122.941 122.820 -0.172 0.000 2.167 64 A HA 0.081 4.402 4.320 0.001 0.000 0.214 64 A C 1.061 178.548 177.584 -0.163 0.000 1.151 64 A CA -0.007 51.948 52.037 -0.136 0.000 0.735 64 A CB -0.208 18.736 19.000 -0.093 0.000 0.802 64 A HN 0.221 nan 8.150 nan 0.000 0.467 65 L N 1.806 122.878 121.223 -0.251 0.000 2.426 65 L HA 0.202 4.543 4.340 0.001 0.000 0.271 65 L C -1.875 174.852 176.870 -0.238 0.000 1.169 65 L CA -1.862 52.835 54.840 -0.238 0.000 0.836 65 L CB 0.405 42.269 42.059 -0.325 0.000 1.112 65 L HN 0.139 nan 8.230 nan 0.000 0.465 66 P HA -0.014 nan 4.420 nan 0.000 0.271 66 P C 0.218 177.389 177.300 -0.217 0.000 1.233 66 P CA -0.238 62.766 63.100 -0.160 0.000 0.789 66 P CB 0.948 32.599 31.700 -0.081 0.000 0.951 67 E N 1.325 121.462 120.200 -0.106 0.000 2.048 67 E HA -0.288 4.062 4.350 0.001 0.000 0.202 67 E C 1.988 178.547 176.600 -0.067 0.000 1.021 67 E CA 2.018 58.372 56.400 -0.077 0.000 0.825 67 E CB -1.056 28.632 29.700 -0.019 0.000 0.756 67 E HN 0.606 nan 8.360 nan 0.000 0.454 68 H N -0.154 118.907 119.070 -0.015 0.000 2.426 68 H HA -0.079 4.477 4.556 0.001 0.000 0.298 68 H C 1.639 177.020 175.328 0.089 0.000 1.107 68 H CA 1.724 57.782 56.048 0.017 0.000 1.298 68 H CB -0.339 29.421 29.762 -0.002 0.000 1.377 68 H HN 0.361 nan 8.280 nan 0.000 0.519 69 E N 0.808 120.644 120.200 -0.608 0.000 2.216 69 E HA -0.035 4.315 4.350 0.001 0.000 0.192 69 E C 2.227 178.822 176.600 -0.008 0.000 0.988 69 E CA 0.181 56.460 56.400 -0.202 0.000 0.834 69 E CB 0.237 29.816 29.700 -0.202 0.000 0.772 69 E HN 0.495 nan 8.360 nan 0.000 0.479 70 K N 0.112 120.429 120.400 -0.138 0.000 2.103 70 K HA -0.152 4.168 4.320 0.001 0.000 0.204 70 K C 2.103 178.756 176.600 0.088 0.000 1.052 70 K CA 1.091 57.294 56.287 -0.139 0.000 0.945 70 K CB -0.223 32.090 32.500 -0.312 0.000 0.722 70 K HN 0.191 nan 8.250 nan 0.000 0.443 71 H N 1.520 120.565 119.070 -0.042 0.000 2.319 71 H HA -0.057 4.499 4.556 0.001 0.000 0.299 71 H C 1.915 177.196 175.328 -0.079 0.000 1.092 71 H CA 1.790 57.800 56.048 -0.063 0.000 1.302 71 H CB -0.224 29.459 29.762 -0.132 0.000 1.373 71 H HN 0.050 nan 8.280 nan 0.000 0.497 72 I N -0.642 119.848 120.570 -0.134 0.000 2.127 72 I HA -0.272 3.899 4.170 0.001 0.000 0.241 72 I C 2.178 178.280 176.117 -0.026 0.000 1.075 72 I CA 1.623 62.806 61.300 -0.195 0.000 1.334 72 I CB -0.450 37.552 38.000 0.004 0.000 1.040 72 I HN 0.252 nan 8.210 nan 0.000 0.405 73 F N 1.055 121.003 119.950 -0.003 0.000 2.075 73 F HA -0.263 4.264 4.527 0.001 0.000 0.297 73 F C 2.291 178.033 175.800 -0.097 0.000 1.113 73 F CA 1.711 59.623 58.000 -0.147 0.000 1.218 73 F CB -0.209 38.504 39.000 -0.478 0.000 0.984 73 F HN -0.084 nan 8.300 nan 0.000 0.472 74 I N -0.238 120.421 120.570 0.148 0.000 2.394 74 I HA -0.237 3.934 4.170 0.001 0.000 0.251 74 I C 2.341 178.402 176.117 -0.093 0.000 1.136 74 I CA 1.413 62.725 61.300 0.019 0.000 1.425 74 I CB -0.579 37.512 38.000 0.151 0.000 1.079 74 I HN 0.094 nan 8.210 nan 0.000 0.425 75 S N 0.309 115.936 115.700 -0.121 0.000 2.368 75 S HA -0.170 4.300 4.470 0.001 0.000 0.224 75 S C 1.833 176.531 174.600 0.163 0.000 1.029 75 S CA 1.442 59.638 58.200 -0.006 0.000 0.988 75 S CB -0.571 62.468 63.200 -0.267 0.000 0.838 75 S HN 0.552 nan 8.310 nan 0.000 0.462 76 N N 1.544 120.248 118.700 0.007 0.000 2.084 76 N HA -0.072 4.668 4.740 0.001 0.000 0.190 76 N C 1.654 177.088 175.510 -0.126 0.000 1.030 76 N CA 0.933 54.019 53.050 0.061 0.000 0.849 76 N CB -0.510 37.945 38.487 -0.053 0.000 1.012 76 N HN 0.227 nan 8.380 nan 0.000 0.423 77 L N 1.019 122.026 121.223 -0.360 0.000 2.079 77 L HA -0.083 4.258 4.340 0.001 0.000 0.210 77 L C 1.867 178.512 176.870 -0.375 0.000 1.081 77 L CA 1.723 56.289 54.840 -0.456 0.000 0.752 77 L CB -0.459 41.288 42.059 -0.521 0.000 0.896 77 L HN 0.147 nan 8.230 nan 0.000 0.433 78 K N -1.963 118.317 120.400 -0.200 0.000 2.057 78 K HA -0.221 4.100 4.320 0.001 0.000 0.206 78 K C 2.145 178.676 176.600 -0.114 0.000 1.050 78 K CA 1.631 57.840 56.287 -0.130 0.000 0.935 78 K CB -0.484 32.004 32.500 -0.019 0.000 0.715 78 K HN 0.274 nan 8.250 nan 0.000 0.439 79 Y N 2.610 122.755 120.300 -0.259 0.000 2.181 79 Y HA -0.229 4.322 4.550 0.001 0.000 0.288 79 Y C 2.065 177.698 175.900 -0.444 0.000 1.146 79 Y CA 1.503 59.349 58.100 -0.422 0.000 1.164 79 Y CB -0.243 37.846 38.460 -0.619 0.000 0.982 79 Y HN 0.110 nan 8.280 nan 0.000 0.515 80 Q N -1.209 118.311 119.800 -0.468 0.000 2.084 80 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 80 Q C 2.098 177.782 176.000 -0.527 0.000 0.978 80 Q CA 2.217 57.680 55.803 -0.567 0.000 0.844 80 Q CB -0.340 28.024 28.738 -0.624 0.000 0.898 80 Q HN 0.398 nan 8.270 nan 0.000 0.426 81 T N 1.712 115.902 114.554 -0.607 0.000 2.746 81 T HA -0.141 4.209 4.350 0.001 0.000 0.267 81 T C 1.810 176.496 174.700 -0.024 0.000 1.039 81 T CA 1.131 63.100 62.100 -0.218 0.000 1.142 81 T CB -0.282 68.533 68.868 -0.089 0.000 0.866 81 T HN 0.184 nan 8.240 nan 0.000 0.444 82 L N 1.069 122.229 121.223 -0.105 0.000 2.012 82 L HA -0.012 4.328 4.340 0.001 0.000 0.210 82 L C 2.164 178.981 176.870 -0.088 0.000 1.073 82 L CA 1.689 56.483 54.840 -0.075 0.000 0.748 82 L CB -0.699 41.299 42.059 -0.102 0.000 0.891 82 L HN 0.227 nan 8.230 nan 0.000 0.431 83 L N -0.562 120.531 121.223 -0.215 0.000 2.046 83 L HA -0.193 4.147 4.340 0.001 0.000 0.208 83 L C 2.225 179.197 176.870 0.170 0.000 1.077 83 L CA 1.427 56.185 54.840 -0.137 0.000 0.747 83 L CB -0.896 40.854 42.059 -0.514 0.000 0.896 83 L HN 0.331 nan 8.230 nan 0.000 0.432 84 D N -0.606 119.986 120.400 0.320 0.000 2.269 84 D HA -0.090 4.550 4.640 0.001 0.000 0.208 84 D C 2.354 178.757 176.300 0.171 0.000 0.963 84 D CA 0.814 55.030 54.000 0.359 0.000 0.864 84 D CB 0.230 41.371 40.800 0.568 0.000 0.936 84 D HN 0.171 nan 8.370 nan 0.000 0.505 85 S N 0.516 116.290 115.700 0.123 0.000 2.348 85 S HA -0.073 4.397 4.470 0.001 0.000 0.221 85 S C 2.195 176.788 174.600 -0.012 0.000 1.033 85 S CA 0.517 58.746 58.200 0.049 0.000 1.010 85 S CB -0.033 63.193 63.200 0.043 0.000 0.891 85 S HN 0.269 nan 8.310 nan 0.000 0.442 86 I N 1.517 122.083 120.570 -0.007 0.000 2.226 86 I HA -0.182 3.989 4.170 0.001 0.000 0.245 86 I C 2.579 178.628 176.117 -0.114 0.000 1.100 86 I CA 1.019 62.286 61.300 -0.055 0.000 1.374 86 I CB -0.332 37.674 38.000 0.009 0.000 1.057 86 I HN 0.238 nan 8.210 nan 0.000 0.413 87 Q N 0.605 120.392 119.800 -0.022 0.000 2.291 87 Q HA -0.092 4.248 4.340 0.001 0.000 0.205 87 Q C 2.244 178.110 176.000 -0.222 0.000 0.970 87 Q CA 1.427 57.187 55.803 -0.072 0.000 0.876 87 Q CB -0.517 28.296 28.738 0.124 0.000 0.935 87 Q HN 0.614 nan 8.270 nan 0.000 0.455 88 G N 1.705 110.412 108.800 -0.156 0.000 2.414 88 G HA2 -0.273 3.688 3.960 0.001 0.000 0.215 88 G HA3 -0.273 3.688 3.960 0.001 0.000 0.215 88 G C 1.559 176.315 174.900 -0.240 0.000 1.188 88 G CA 0.956 45.941 45.100 -0.192 0.000 0.783 88 G HN 0.427 nan 8.290 nan 0.000 0.537 89 R N -0.227 120.134 120.500 -0.231 0.000 2.087 89 R HA 0.199 4.539 4.340 0.001 0.000 0.216 89 R C 2.473 178.565 176.300 -0.347 0.000 1.114 89 R CA 1.294 57.246 56.100 -0.246 0.000 1.002 89 R CB -0.777 29.410 30.300 -0.188 0.000 0.903 89 R HN 0.165 nan 8.270 nan 0.000 0.445 90 S N 2.289 117.697 115.700 -0.486 0.000 2.368 90 S HA -0.090 4.380 4.470 0.001 0.000 0.226 90 S C -0.918 173.285 174.600 -0.662 0.000 1.044 90 S CA 1.870 59.593 58.200 -0.796 0.000 1.062 90 S CB -1.096 61.165 63.200 -1.564 0.000 0.931 90 S HN 0.315 nan 8.310 nan 0.000 0.440 91 P HA -0.039 nan 4.420 nan 0.000 0.218 91 P C 1.051 178.169 177.300 -0.304 0.000 1.148 91 P CA 0.961 63.779 63.100 -0.471 0.000 0.822 91 P CB -0.073 31.041 31.700 -0.978 0.000 0.784 92 N N -1.002 117.513 118.700 -0.309 0.000 2.135 92 N HA -0.068 4.672 4.740 0.001 0.000 0.186 92 N C 1.699 177.113 175.510 -0.161 0.000 1.027 92 N CA 1.029 53.957 53.050 -0.202 0.000 0.849 92 N CB -1.032 37.342 38.487 -0.189 0.000 1.002 92 N HN -0.029 nan 8.380 nan 0.000 0.425 93 V N 1.051 120.853 119.914 -0.187 0.000 2.515 93 V HA -0.078 4.042 4.120 0.001 0.000 0.250 93 V C 2.131 178.165 176.094 -0.100 0.000 1.058 93 V CA 1.793 64.006 62.300 -0.144 0.000 1.064 93 V CB -0.673 31.057 31.823 -0.156 0.000 0.675 93 V HN 0.297 nan 8.190 nan 0.000 0.461 94 A N -0.552 122.214 122.820 -0.091 0.000 1.920 94 A HA 0.232 4.553 4.320 0.001 0.000 0.209 94 A C 2.022 179.629 177.584 0.039 0.000 1.229 94 A CA 0.575 52.622 52.037 0.016 0.000 0.671 94 A CB -0.104 18.985 19.000 0.149 0.000 0.886 94 A HN 0.426 nan 8.150 nan 0.000 0.461 95 L N -0.920 120.330 121.223 0.046 0.000 2.249 95 L HA 0.082 4.423 4.340 0.001 0.000 0.207 95 L C 2.340 179.272 176.870 0.103 0.000 1.090 95 L CA 0.214 55.124 54.840 0.117 0.000 0.802 95 L CB -0.532 41.654 42.059 0.212 0.000 0.947 95 L HN 0.315 nan 8.230 nan 0.000 0.453 96 L N 1.663 122.897 121.223 0.018 0.000 1.990 96 L HA -0.128 4.213 4.340 0.001 0.000 0.213 96 L C -0.490 176.375 176.870 -0.008 0.000 1.072 96 L CA 2.292 57.133 54.840 0.001 0.000 0.755 96 L CB -1.420 40.610 42.059 -0.048 0.000 0.889 96 L HN 0.110 nan 8.230 nan 0.000 0.432 97 P HA -0.055 nan 4.420 nan 0.000 0.239 97 P C 1.172 178.524 177.300 0.087 0.000 1.184 97 P CA 1.159 64.099 63.100 -0.267 0.000 0.760 97 P CB 0.051 31.588 31.700 -0.272 0.000 0.884 98 L N -2.490 118.799 121.223 0.110 0.000 2.858 98 L HA 0.254 4.594 4.340 0.001 0.000 0.251 98 L C 0.711 177.643 176.870 0.102 0.000 1.149 98 L CA -0.231 54.656 54.840 0.079 0.000 0.955 98 L CB 0.323 42.282 42.059 -0.166 0.000 1.289 98 L HN -0.144 nan 8.230 nan 0.000 0.542 99 I N 0.195 120.833 120.570 0.113 0.000 2.474 99 I HA 0.039 4.210 4.170 0.001 0.000 0.287 99 I C 0.722 176.839 176.117 0.000 0.000 1.048 99 I CA 0.287 61.567 61.300 -0.033 0.000 1.383 99 I CB 1.388 39.348 38.000 -0.067 0.000 1.412 99 I HN 0.091 nan 8.210 nan 0.000 0.531 100 S N 5.812 121.475 115.700 -0.062 0.000 2.855 100 S HA 0.436 4.906 4.470 0.001 0.000 0.249 100 S C -0.107 174.462 174.600 -0.052 0.000 1.033 100 S CA -0.404 57.788 58.200 -0.013 0.000 1.038 100 S CB 0.108 63.339 63.200 0.051 0.000 0.960 100 S HN 0.334 nan 8.310 nan 0.000 0.548 101 I N 2.431 122.946 120.570 -0.092 0.000 2.499 101 I HA 0.412 4.582 4.170 0.001 0.000 0.288 101 I C -2.205 173.866 176.117 -0.076 0.000 1.048 101 I CA -2.415 58.835 61.300 -0.082 0.000 1.062 101 I CB 2.109 40.062 38.000 -0.078 0.000 1.238 101 I HN -0.136 nan 8.210 nan 0.000 0.426 102 P HA -0.156 nan 4.420 nan 0.000 0.213 102 P C 1.201 178.496 177.300 -0.009 0.000 1.170 102 P CA 1.480 64.521 63.100 -0.099 0.000 0.902 102 P CB 0.405 31.969 31.700 -0.227 0.000 0.789 103 E N -0.850 119.369 120.200 0.033 0.000 2.118 103 E HA -0.179 4.171 4.350 0.001 0.000 0.195 103 E C 1.945 178.646 176.600 0.169 0.000 0.992 103 E CA 0.937 57.458 56.400 0.201 0.000 0.804 103 E CB -0.879 28.967 29.700 0.244 0.000 0.741 103 E HN 0.169 nan 8.360 nan 0.000 0.458 104 L N 1.624 122.827 121.223 -0.033 0.000 2.027 104 L HA -0.127 4.214 4.340 0.001 0.000 0.206 104 L C 2.343 179.199 176.870 -0.022 0.000 1.074 104 L CA 1.890 56.580 54.840 -0.250 0.000 0.745 104 L CB -0.624 41.137 42.059 -0.496 0.000 0.898 104 L HN 0.061 nan 8.230 nan 0.000 0.433 105 E N -1.196 119.000 120.200 -0.005 0.000 2.049 105 E HA -0.262 4.089 4.350 0.001 0.000 0.198 105 E C 1.853 178.512 176.600 0.099 0.000 1.007 105 E CA 2.173 58.598 56.400 0.041 0.000 0.809 105 E CB -0.107 29.616 29.700 0.039 0.000 0.749 105 E HN 0.559 nan 8.360 nan 0.000 0.450 106 T N 0.928 115.587 114.554 0.176 0.000 2.746 106 T HA -0.195 4.155 4.350 0.001 0.000 0.267 106 T C 1.227 176.063 174.700 0.227 0.000 1.039 106 T CA 1.266 63.501 62.100 0.224 0.000 1.142 106 T CB -0.541 68.565 68.868 0.396 0.000 0.866 106 T HN 0.466 nan 8.240 nan 0.000 0.444 107 W N 1.795 123.173 121.300 0.130 0.000 2.333 107 W HA -0.205 4.456 4.660 0.001 0.000 0.316 107 W C 1.835 178.503 176.519 0.248 0.000 1.215 107 W CA 0.750 58.198 57.345 0.172 0.000 1.278 107 W CB -0.583 28.968 29.460 0.152 0.000 1.154 107 W HN 0.032 nan 8.180 nan 0.000 0.486 108 V N 1.808 121.687 119.914 -0.058 0.000 2.324 108 V HA -0.334 3.787 4.120 0.001 0.000 0.250 108 V C 2.263 178.224 176.094 -0.223 0.000 1.060 108 V CA 2.503 64.745 62.300 -0.097 0.000 1.042 108 V CB -0.928 30.919 31.823 0.039 0.000 0.650 108 V HN 0.235 nan 8.190 nan 0.000 0.450 109 E N -0.458 119.670 120.200 -0.121 0.000 2.106 109 E HA -0.153 4.197 4.350 0.001 0.000 0.192 109 E C 2.254 178.804 176.600 -0.082 0.000 0.984 109 E CA 1.636 57.975 56.400 -0.101 0.000 0.806 109 E CB -0.275 29.402 29.700 -0.039 0.000 0.750 109 E HN 0.603 nan 8.360 nan 0.000 0.458 110 T N 0.764 115.264 114.554 -0.090 0.000 2.812 110 T HA -0.152 4.198 4.350 0.001 0.000 0.264 110 T C 1.246 175.892 174.700 -0.090 0.000 1.042 110 T CA 1.029 63.125 62.100 -0.006 0.000 1.140 110 T CB -0.288 68.622 68.868 0.069 0.000 0.870 110 T HN 0.354 nan 8.240 nan 0.000 0.445 111 W N 2.733 123.569 121.300 -0.774 0.000 2.353 111 W HA 0.000 4.661 4.660 0.001 0.000 0.319 111 W C 2.563 178.757 176.519 -0.541 0.000 1.207 111 W CA 0.878 57.648 57.345 -0.958 0.000 1.291 111 W CB -1.201 27.399 29.460 -1.433 0.000 1.159 111 W HN 0.241 nan 8.180 nan 0.000 0.478 112 A N -0.083 122.409 122.820 -0.547 0.000 1.933 112 A HA -0.196 4.124 4.320 0.001 0.000 0.218 112 A C 2.077 179.508 177.584 -0.255 0.000 1.175 112 A CA 1.687 53.414 52.037 -0.517 0.000 0.628 112 A CB -1.544 17.180 19.000 -0.461 0.000 0.814 112 A HN 0.482 nan 8.150 nan 0.000 0.444 113 F N 2.026 121.830 119.950 -0.242 0.000 2.186 113 F HA -0.152 4.376 4.527 0.001 0.000 0.299 113 F C 2.581 178.284 175.800 -0.162 0.000 1.090 113 F CA 1.879 59.781 58.000 -0.164 0.000 1.307 113 F CB -0.461 38.476 39.000 -0.104 0.000 1.019 113 F HN 0.289 nan 8.300 nan 0.000 0.489 114 S N -0.334 115.142 115.700 -0.374 0.000 2.423 114 S HA -0.155 4.315 4.470 0.001 0.000 0.231 114 S C 1.730 175.896 174.600 -0.724 0.000 1.014 114 S CA 1.073 58.973 58.200 -0.501 0.000 0.965 114 S CB -0.627 62.573 63.200 -0.000 0.000 0.785 114 S HN 0.518 nan 8.310 nan 0.000 0.495 115 E N 1.746 121.646 120.200 -0.499 0.000 2.150 115 E HA -0.086 4.264 4.350 0.001 0.000 0.193 115 E C 2.472 178.879 176.600 -0.321 0.000 0.985 115 E CA 1.650 57.808 56.400 -0.403 0.000 0.814 115 E CB -0.902 28.671 29.700 -0.212 0.000 0.752 115 E HN 0.926 nan 8.360 nan 0.000 0.466 116 T N -0.263 114.071 114.554 -0.366 0.000 2.867 116 T HA -0.058 4.293 4.350 0.001 0.000 0.268 116 T C 1.952 176.440 174.700 -0.354 0.000 1.057 116 T CA 0.475 62.406 62.100 -0.282 0.000 1.136 116 T CB -0.109 68.624 68.868 -0.224 0.000 0.874 116 T HN -0.034 nan 8.240 nan 0.000 0.466 117 I N 1.602 121.821 120.570 -0.586 0.000 2.315 117 I HA -0.092 4.078 4.170 0.001 0.000 0.248 117 I C 2.422 178.286 176.117 -0.421 0.000 1.117 117 I CA 1.368 62.286 61.300 -0.638 0.000 1.404 117 I CB -1.322 36.111 38.000 -0.945 0.000 1.071 117 I HN 0.482 nan 8.210 nan 0.000 0.419 118 H N 0.304 119.169 119.070 -0.341 0.000 2.326 118 H HA -0.089 4.468 4.556 0.001 0.000 0.301 118 H C 2.509 177.590 175.328 -0.412 0.000 1.081 118 H CA 1.333 57.200 56.048 -0.302 0.000 1.334 118 H CB 0.145 29.857 29.762 -0.084 0.000 1.385 118 H HN 0.224 nan 8.280 nan 0.000 0.504 119 S N 0.733 116.439 115.700 0.010 0.000 2.370 119 S HA -0.171 4.299 4.470 0.001 0.000 0.226 119 S C 2.023 176.655 174.600 0.054 0.000 1.033 119 S CA 1.165 59.453 58.200 0.148 0.000 1.011 119 S CB -0.187 63.076 63.200 0.104 0.000 0.852 119 S HN 0.380 nan 8.310 nan 0.000 0.457 120 R N 1.329 121.784 120.500 -0.074 0.000 2.081 120 R HA -0.083 4.258 4.340 0.001 0.000 0.235 120 R C 2.813 179.088 176.300 -0.042 0.000 1.131 120 R CA 1.594 57.655 56.100 -0.065 0.000 0.960 120 R CB -0.582 29.629 30.300 -0.149 0.000 0.856 120 R HN 0.590 nan 8.270 nan 0.000 0.436 121 S N 0.249 115.852 115.700 -0.161 0.000 2.419 121 S HA -0.111 4.359 4.470 0.001 0.000 0.233 121 S C 1.717 176.309 174.600 -0.013 0.000 1.016 121 S CA 0.895 59.035 58.200 -0.099 0.000 0.974 121 S CB -0.333 62.822 63.200 -0.076 0.000 0.786 121 S HN 0.148 nan 8.310 nan 0.000 0.492 122 F N 2.421 122.476 119.950 0.175 0.000 2.259 122 F HA 0.117 4.644 4.527 0.001 0.000 0.298 122 F C 2.846 178.756 175.800 0.184 0.000 1.088 122 F CA 0.744 58.838 58.000 0.156 0.000 1.358 122 F CB -1.487 37.601 39.000 0.147 0.000 1.040 122 F HN 0.197 nan 8.300 nan 0.000 0.505 123 T N -1.718 113.067 114.554 0.386 0.000 2.737 123 T HA -0.240 4.110 4.350 0.001 0.000 0.265 123 T C 1.811 176.678 174.700 0.279 0.000 1.038 123 T CA 1.814 64.147 62.100 0.389 0.000 1.144 123 T CB -0.502 68.524 68.868 0.264 0.000 0.866 123 T HN 0.322 nan 8.240 nan 0.000 0.434 124 H N 0.589 119.734 119.070 0.125 0.000 2.422 124 H HA 0.005 4.561 4.556 0.001 0.000 0.298 124 H C 1.892 177.271 175.328 0.086 0.000 1.098 124 H CA 1.481 57.580 56.048 0.085 0.000 1.315 124 H CB -0.346 29.450 29.762 0.056 0.000 1.382 124 H HN 0.357 nan 8.280 nan 0.000 0.523 125 I N -0.557 120.103 120.570 0.151 0.000 2.235 125 I HA -0.172 3.999 4.170 0.001 0.000 0.241 125 I C 2.207 178.321 176.117 -0.006 0.000 1.085 125 I CA 0.903 62.243 61.300 0.067 0.000 1.378 125 I CB -0.165 37.948 38.000 0.189 0.000 1.076 125 I HN 0.234 nan 8.210 nan 0.000 0.415 126 I N 0.697 121.283 120.570 0.027 0.000 2.151 126 I HA -0.353 3.817 4.170 0.001 0.000 0.243 126 I C 2.710 178.781 176.117 -0.076 0.000 1.080 126 I CA 1.650 62.897 61.300 -0.089 0.000 1.339 126 I CB -0.490 37.399 38.000 -0.186 0.000 1.039 126 I HN 0.189 nan 8.210 nan 0.000 0.409 127 R N 0.594 121.100 120.500 0.010 0.000 2.096 127 R HA -0.148 4.192 4.340 0.001 0.000 0.235 127 R C 1.571 177.839 176.300 -0.053 0.000 1.127 127 R CA 1.633 57.740 56.100 0.012 0.000 0.968 127 R CB -0.442 29.887 30.300 0.049 0.000 0.861 127 R HN 0.384 nan 8.270 nan 0.000 0.440 128 N N 0.194 118.830 118.700 -0.107 0.000 2.461 128 N HA 0.029 4.769 4.740 0.001 0.000 0.188 128 N C 1.263 176.703 175.510 -0.117 0.000 1.134 128 N CA 0.584 53.557 53.050 -0.127 0.000 0.878 128 N CB 0.327 38.690 38.487 -0.206 0.000 0.972 128 N HN 0.436 nan 8.380 nan 0.000 0.456 129 I N -4.539 115.944 120.570 -0.144 0.000 4.607 129 I HA 0.264 4.435 4.170 0.001 0.000 0.324 129 I C 0.271 176.291 176.117 -0.162 0.000 1.279 129 I CA -0.380 60.808 61.300 -0.187 0.000 1.286 129 I CB 0.121 37.897 38.000 -0.374 0.000 1.265 129 I HN -0.192 nan 8.210 nan 0.000 0.446 130 V N -0.243 119.570 119.914 -0.167 0.000 2.966 130 V HA 0.575 4.695 4.120 0.001 0.000 0.317 130 V C 0.731 176.810 176.094 -0.026 0.000 1.070 130 V CA -0.393 61.856 62.300 -0.085 0.000 1.008 130 V CB 1.278 33.027 31.823 -0.124 0.000 1.070 130 V HN 0.117 nan 8.190 nan 0.000 0.457 131 N N 0.942 119.647 118.700 0.008 0.000 2.081 131 N HA -0.028 4.712 4.740 0.001 0.000 0.191 131 N C 0.386 175.905 175.510 0.015 0.000 1.053 131 N CA 1.831 54.889 53.050 0.014 0.000 0.846 131 N CB -0.318 38.183 38.487 0.023 0.000 1.032 131 N HN 0.954 nan 8.380 nan 0.000 0.431 132 D N 0.575 120.986 120.400 0.019 0.000 2.473 132 D HA 0.272 4.913 4.640 0.001 0.000 0.226 132 D C -1.952 174.366 176.300 0.030 0.000 1.089 132 D CA -2.285 51.734 54.000 0.032 0.000 0.883 132 D CB 1.339 42.161 40.800 0.037 0.000 1.029 132 D HN -0.057 nan 8.370 nan 0.000 0.517 133 P HA -0.131 nan 4.420 nan 0.000 0.217 133 P C 1.229 178.623 177.300 0.157 0.000 1.148 133 P CA 0.884 64.015 63.100 0.052 0.000 0.828 133 P CB 0.368 32.205 31.700 0.227 0.000 0.783 134 S N -0.635 115.192 115.700 0.212 0.000 2.399 134 S HA -0.136 4.334 4.470 0.001 0.000 0.231 134 S C 1.930 176.620 174.600 0.149 0.000 1.022 134 S CA 1.508 59.849 58.200 0.236 0.000 0.983 134 S CB -1.270 62.016 63.200 0.143 0.000 0.803 134 S HN 0.145 nan 8.310 nan 0.000 0.480 135 V N -0.235 119.722 119.914 0.071 0.000 2.358 135 V HA -0.071 4.050 4.120 0.001 0.000 0.246 135 V C 2.004 178.106 176.094 0.013 0.000 1.047 135 V CA 1.437 63.763 62.300 0.044 0.000 1.035 135 V CB -1.132 30.709 31.823 0.030 0.000 0.658 135 V HN 0.337 nan 8.190 nan 0.000 0.452 136 V N -0.047 119.823 119.914 -0.073 0.000 2.295 136 V HA -0.170 3.951 4.120 0.001 0.000 0.246 136 V C 2.477 178.468 176.094 -0.172 0.000 1.049 136 V CA 2.489 64.678 62.300 -0.185 0.000 1.024 136 V CB -0.990 30.599 31.823 -0.390 0.000 0.648 136 V HN 0.487 nan 8.190 nan 0.000 0.447 137 F N 0.596 120.557 119.950 0.019 0.000 2.186 137 F HA -0.121 4.406 4.527 0.001 0.000 0.299 137 F C 2.317 178.128 175.800 0.018 0.000 1.090 137 F CA 1.439 59.449 58.000 0.018 0.000 1.307 137 F CB -0.721 38.290 39.000 0.019 0.000 1.019 137 F HN 0.205 nan 8.300 nan 0.000 0.489 138 D N -0.131 120.388 120.400 0.197 0.000 2.144 138 D HA -0.179 4.461 4.640 0.001 0.000 0.200 138 D C 1.831 178.183 176.300 0.086 0.000 0.978 138 D CA 1.402 55.474 54.000 0.121 0.000 0.833 138 D CB -0.514 40.342 40.800 0.093 0.000 0.961 138 D HN 0.259 nan 8.370 nan 0.000 0.470 139 D N 0.376 120.818 120.400 0.071 0.000 2.178 139 D HA -0.076 4.564 4.640 0.001 0.000 0.201 139 D C 2.110 178.447 176.300 0.060 0.000 0.980 139 D CA 0.396 54.433 54.000 0.061 0.000 0.842 139 D CB -0.138 40.697 40.800 0.057 0.000 0.948 139 D HN 0.153 nan 8.370 nan 0.000 0.472 140 I N -0.401 120.207 120.570 0.063 0.000 2.315 140 I HA -0.245 3.925 4.170 0.001 0.000 0.251 140 I C 1.895 178.041 176.117 0.050 0.000 1.125 140 I CA 0.629 61.963 61.300 0.057 0.000 1.392 140 I CB 0.018 38.064 38.000 0.076 0.000 1.065 140 I HN 0.041 nan 8.210 nan 0.000 0.424 141 V N -0.204 119.744 119.914 0.057 0.000 2.825 141 V HA -0.104 4.016 4.120 0.001 0.000 0.246 141 V C 2.338 178.452 176.094 0.033 0.000 1.068 141 V CA 1.835 64.160 62.300 0.042 0.000 1.088 141 V CB -0.433 31.417 31.823 0.045 0.000 0.733 141 V HN 0.551 nan 8.190 nan 0.000 0.468 142 T N -2.753 111.825 114.554 0.039 0.000 3.057 142 T HA 0.047 4.397 4.350 0.001 0.000 0.254 142 T C 0.975 175.694 174.700 0.031 0.000 1.094 142 T CA 0.008 62.128 62.100 0.033 0.000 1.088 142 T CB -0.311 68.579 68.868 0.037 0.000 0.934 142 T HN 0.323 nan 8.240 nan 0.000 0.497 143 N N 2.117 120.840 118.700 0.037 0.000 2.452 143 N HA -0.017 4.723 4.740 0.001 0.000 0.266 143 N C 0.746 176.259 175.510 0.005 0.000 1.209 143 N CA 0.056 53.127 53.050 0.035 0.000 0.929 143 N CB 0.955 39.477 38.487 0.059 0.000 1.063 143 N HN 0.229 nan 8.380 nan 0.000 0.472 144 E N 2.644 122.839 120.200 -0.007 0.000 2.208 144 E HA -0.133 4.217 4.350 0.001 0.000 0.193 144 E C 1.248 177.809 176.600 -0.065 0.000 0.988 144 E CA 0.977 57.362 56.400 -0.026 0.000 0.828 144 E CB 0.224 29.915 29.700 -0.015 0.000 0.763 144 E HN 0.660 nan 8.360 nan 0.000 0.478 145 Q N 0.244 119.966 119.800 -0.130 0.000 2.083 145 Q HA 0.011 4.351 4.340 0.001 0.000 0.198 145 Q C 2.474 178.407 176.000 -0.111 0.000 0.969 145 Q CA 0.760 56.424 55.803 -0.231 0.000 0.838 145 Q CB -0.194 28.091 28.738 -0.754 0.000 0.900 145 Q HN 0.377 nan 8.270 nan 0.000 0.436 146 I N 0.789 121.323 120.570 -0.060 0.000 2.233 146 I HA -0.225 3.946 4.170 0.001 0.000 0.243 146 I C 2.228 178.302 176.117 -0.071 0.000 1.093 146 I CA 0.864 62.115 61.300 -0.081 0.000 1.380 146 I CB -0.373 37.632 38.000 0.008 0.000 1.067 146 I HN 0.129 nan 8.210 nan 0.000 0.413 147 Q N 1.017 120.796 119.800 -0.035 0.000 2.291 147 Q HA -0.212 4.128 4.340 0.001 0.000 0.206 147 Q C 2.039 178.022 176.000 -0.028 0.000 0.976 147 Q CA 1.266 57.056 55.803 -0.022 0.000 0.875 147 Q CB -0.298 28.435 28.738 -0.008 0.000 0.927 147 Q HN 0.491 nan 8.270 nan 0.000 0.450 148 K N 0.579 120.953 120.400 -0.044 0.000 2.025 148 K HA -0.111 4.210 4.320 0.001 0.000 0.207 148 K C 1.677 178.254 176.600 -0.039 0.000 1.049 148 K CA 0.912 57.176 56.287 -0.038 0.000 0.933 148 K CB 0.147 32.621 32.500 -0.043 0.000 0.714 148 K HN -0.072 nan 8.250 nan 0.000 0.438 149 R N -0.307 120.150 120.500 -0.071 0.000 2.357 149 R HA 0.009 4.349 4.340 0.001 0.000 0.202 149 R C 1.345 177.650 176.300 0.008 0.000 1.047 149 R CA 0.821 56.892 56.100 -0.049 0.000 1.034 149 R CB 0.082 30.291 30.300 -0.152 0.000 0.875 149 R HN 0.229 nan 8.270 nan 0.000 0.473 150 A N 0.228 123.046 122.820 -0.003 0.000 2.288 150 A HA 0.021 4.342 4.320 0.001 0.000 0.216 150 A C 1.696 179.290 177.584 0.016 0.000 1.199 150 A CA 0.042 52.082 52.037 0.005 0.000 0.891 150 A CB 0.049 19.047 19.000 -0.004 0.000 0.923 150 A HN 0.413 nan 8.150 nan 0.000 0.500 151 E N 0.000 120.204 120.200 0.006 0.000 2.017 151 E HA -0.081 4.269 4.350 0.001 0.000 0.193 151 E C 1.909 178.510 176.600 0.002 0.000 0.997 151 E CA 1.289 57.689 56.400 0.000 0.000 0.804 151 E CB -0.892 28.802 29.700 -0.011 0.000 0.757 151 E HN 0.252 nan 8.360 nan 0.000 0.448 152 G N 1.336 110.144 108.800 0.014 0.000 2.446 152 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 152 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 152 G C 1.667 176.650 174.900 0.138 0.000 1.168 152 G CA 1.331 46.453 45.100 0.037 0.000 0.771 152 G HN 0.238 nan 8.290 nan 0.000 0.551 153 I N 1.080 121.732 120.570 0.137 0.000 2.179 153 I HA -0.176 3.995 4.170 0.001 0.000 0.242 153 I C 3.065 179.307 176.117 0.208 0.000 1.088 153 I CA 1.369 62.768 61.300 0.165 0.000 1.357 153 I CB -0.280 37.780 38.000 0.101 0.000 1.051 153 I HN 0.078 nan 8.210 nan 0.000 0.409 154 S N 0.270 116.069 115.700 0.165 0.000 2.359 154 S HA -0.187 4.283 4.470 0.001 0.000 0.224 154 S C 2.223 176.902 174.600 0.131 0.000 1.035 154 S CA 1.726 60.030 58.200 0.173 0.000 1.018 154 S CB -0.355 62.895 63.200 0.084 0.000 0.876 154 S HN 0.410 nan 8.310 nan 0.000 0.448 155 S N 0.752 116.468 115.700 0.026 0.000 2.365 155 S HA -0.161 4.309 4.470 0.001 0.000 0.225 155 S C 1.649 176.194 174.600 -0.091 0.000 1.039 155 S CA 1.535 59.687 58.200 -0.079 0.000 1.033 155 S CB -0.593 62.478 63.200 -0.214 0.000 0.887 155 S HN 0.519 nan 8.310 nan 0.000 0.447 156 Y N 0.174 120.460 120.300 -0.024 0.000 2.128 156 Y HA -0.158 4.392 4.550 0.001 0.000 0.284 156 Y C 2.328 178.199 175.900 -0.048 0.000 1.154 156 Y CA 1.195 59.244 58.100 -0.084 0.000 1.149 156 Y CB -0.757 37.582 38.460 -0.203 0.000 0.976 156 Y HN 0.226 nan 8.280 nan 0.000 0.505 157 Y N 0.169 120.555 120.300 0.144 0.000 2.133 157 Y HA -0.216 4.334 4.550 0.001 0.000 0.287 157 Y C 2.260 178.183 175.900 0.039 0.000 1.134 157 Y CA 1.381 59.520 58.100 0.066 0.000 1.133 157 Y CB -0.862 37.617 38.460 0.031 0.000 0.987 157 Y HN 0.085 nan 8.280 nan 0.000 0.502 158 D N 0.104 120.626 120.400 0.204 0.000 2.106 158 D HA -0.193 4.447 4.640 0.001 0.000 0.191 158 D C 1.941 178.295 176.300 0.090 0.000 0.997 158 D CA 1.807 55.871 54.000 0.107 0.000 0.834 158 D CB -0.389 40.451 40.800 0.067 0.000 0.956 158 D HN 0.462 nan 8.370 nan 0.000 0.448 159 E N -0.378 119.864 120.200 0.070 0.000 2.153 159 E HA -0.135 4.216 4.350 0.001 0.000 0.194 159 E C 2.016 178.668 176.600 0.086 0.000 0.988 159 E CA 0.187 56.623 56.400 0.059 0.000 0.811 159 E CB -0.031 29.675 29.700 0.011 0.000 0.746 159 E HN 0.132 nan 8.360 nan 0.000 0.466 160 L N 0.950 122.235 121.223 0.104 0.000 2.027 160 L HA -0.114 4.226 4.340 0.001 0.000 0.206 160 L C 2.003 178.938 176.870 0.108 0.000 1.074 160 L CA 1.481 56.384 54.840 0.105 0.000 0.745 160 L CB -0.278 41.850 42.059 0.115 0.000 0.898 160 L HN 0.070 nan 8.230 nan 0.000 0.433 161 I N -0.172 120.465 120.570 0.112 0.000 2.127 161 I HA -0.327 3.844 4.170 0.001 0.000 0.241 161 I C 2.594 178.769 176.117 0.097 0.000 1.075 161 I CA 1.903 63.257 61.300 0.089 0.000 1.334 161 I CB -0.425 37.613 38.000 0.064 0.000 1.040 161 I HN 0.470 nan 8.210 nan 0.000 0.405 162 E N 0.923 121.188 120.200 0.108 0.000 2.051 162 E HA -0.296 4.055 4.350 0.001 0.000 0.192 162 E C 2.354 179.105 176.600 0.251 0.000 0.991 162 E CA 1.512 57.997 56.400 0.142 0.000 0.799 162 E CB -0.105 29.693 29.700 0.164 0.000 0.748 162 E HN 0.400 nan 8.360 nan 0.000 0.449 163 M N 0.124 119.861 119.600 0.230 0.000 2.132 163 M HA -0.131 4.349 4.480 0.001 0.000 0.263 163 M C 2.104 178.553 176.300 0.248 0.000 1.065 163 M CA 1.675 57.129 55.300 0.256 0.000 1.122 163 M CB -0.012 32.662 32.600 0.123 0.000 1.365 163 M HN 0.100 nan 8.290 nan 0.000 0.411 164 T N -0.221 114.436 114.554 0.171 0.000 2.803 164 T HA -0.156 4.195 4.350 0.001 0.000 0.269 164 T C 1.858 176.665 174.700 0.178 0.000 1.052 164 T CA 1.739 63.932 62.100 0.156 0.000 1.136 164 T CB -0.276 68.662 68.868 0.117 0.000 0.864 164 T HN 0.474 nan 8.240 nan 0.000 0.467 165 S N -0.279 115.525 115.700 0.174 0.000 2.343 165 S HA -0.108 4.362 4.470 0.001 0.000 0.219 165 S C 1.804 176.476 174.600 0.120 0.000 1.033 165 S CA 1.075 59.348 58.200 0.122 0.000 1.014 165 S CB -0.542 62.649 63.200 -0.016 0.000 0.915 165 S HN 0.547 nan 8.310 nan 0.000 0.435 166 Y N -0.037 120.356 120.300 0.155 0.000 2.151 166 Y HA -0.184 4.366 4.550 0.001 0.000 0.284 166 Y C 2.149 178.175 175.900 0.209 0.000 1.166 166 Y CA 1.866 60.058 58.100 0.153 0.000 1.163 166 Y CB -0.743 37.804 38.460 0.146 0.000 0.974 166 Y HN 0.541 nan 8.280 nan 0.000 0.511 167 W N 0.302 121.707 121.300 0.175 0.000 2.363 167 W HA -0.198 4.463 4.660 0.001 0.000 0.296 167 W C 2.170 178.746 176.519 0.095 0.000 1.212 167 W CA 2.262 59.663 57.345 0.094 0.000 1.260 167 W CB -0.780 28.689 29.460 0.016 0.000 1.131 167 W HN 0.220 nan 8.180 nan 0.000 0.530 168 H N -1.027 118.128 119.070 0.142 0.000 2.395 168 H HA -0.043 4.513 4.556 0.001 0.000 0.299 168 H C 2.187 177.466 175.328 -0.082 0.000 1.070 168 H CA 1.587 57.583 56.048 -0.087 0.000 1.356 168 H CB -0.156 29.634 29.762 0.047 0.000 1.401 168 H HN 0.093 nan 8.280 nan 0.000 0.524 169 L N 0.130 121.419 121.223 0.110 0.000 2.446 169 L HA 0.021 4.362 4.340 0.001 0.000 0.219 169 L C 1.025 177.880 176.870 -0.026 0.000 1.116 169 L CA 0.614 55.468 54.840 0.024 0.000 0.844 169 L CB 0.330 42.386 42.059 -0.004 0.000 0.970 169 L HN 0.325 nan 8.230 nan 0.000 0.457 170 L N -1.631 119.577 121.223 -0.025 0.000 3.174 170 L HA 0.382 4.722 4.340 0.001 0.000 0.283 170 L C 0.921 177.674 176.870 -0.194 0.000 1.187 170 L CA 0.044 54.760 54.840 -0.206 0.000 1.018 170 L CB 0.460 42.333 42.059 -0.309 0.000 1.433 170 L HN 0.231 nan 8.230 nan 0.000 0.593 171 G N 2.186 110.962 108.800 -0.039 0.000 2.888 171 G HA2 -0.232 3.728 3.960 0.001 0.000 0.441 171 G HA3 -0.232 3.728 3.960 0.001 0.000 0.441 171 G C -0.171 174.934 174.900 0.341 0.000 1.461 171 G CA -0.073 45.043 45.100 0.026 0.000 0.897 171 G HN 0.459 nan 8.290 nan 0.000 0.547 172 E N 0.154 120.581 120.200 0.378 0.000 2.345 172 E HA 0.652 5.002 4.350 0.001 0.000 0.259 172 E C 0.752 177.498 176.600 0.243 0.000 1.117 172 E CA -0.269 56.351 56.400 0.368 0.000 0.913 172 E CB 1.459 31.335 29.700 0.293 0.000 1.057 172 E HN 2.493 nan 8.360 nan 0.000 0.432 173 G N 0.030 108.858 108.800 0.047 0.000 2.373 173 G HA2 -0.077 3.883 3.960 0.001 0.000 0.634 173 G HA3 -0.077 3.883 3.960 0.001 0.000 0.634 173 G C -0.832 173.759 174.900 -0.515 0.000 1.267 173 G CA -0.349 44.656 45.100 -0.158 0.000 1.008 173 G HN 0.683 nan 8.290 nan 0.000 0.497 174 T N 0.466 114.726 114.554 -0.489 0.000 2.837 174 T HA 0.704 5.054 4.350 0.001 0.000 0.285 174 T C -0.102 174.228 174.700 -0.616 0.000 0.984 174 T CA -0.173 61.650 62.100 -0.462 0.000 1.049 174 T CB 0.293 69.046 68.868 -0.191 0.000 0.947 174 T HN 0.667 nan 8.240 nan 0.000 0.472 175 H N 1.256 120.341 119.070 0.024 0.000 2.959 175 H HA 0.574 5.130 4.556 0.001 0.000 0.296 175 H C -0.679 174.666 175.328 0.028 0.000 1.421 175 H CA -0.733 55.336 56.048 0.035 0.000 1.206 175 H CB 1.530 31.327 29.762 0.058 0.000 1.891 175 H HN 0.580 nan 8.280 nan 0.000 0.573 176 T N 0.185 114.849 114.554 0.183 0.000 2.928 176 T HA 0.421 4.771 4.350 0.001 0.000 0.296 176 T C -1.444 173.321 174.700 0.109 0.000 1.000 176 T CA -0.665 61.499 62.100 0.107 0.000 0.989 176 T CB 0.725 69.635 68.868 0.070 0.000 1.005 176 T HN 0.354 nan 8.240 nan 0.000 0.442 177 V N 6.749 126.723 119.914 0.101 0.000 2.349 177 V HA 0.493 4.614 4.120 0.001 0.000 0.284 177 V C -0.436 175.704 176.094 0.077 0.000 1.014 177 V CA -0.435 61.929 62.300 0.106 0.000 0.826 177 V CB 0.396 32.319 31.823 0.166 0.000 1.009 177 V HN 1.094 nan 8.190 nan 0.000 0.431 178 N N 4.918 123.655 118.700 0.061 0.000 2.756 178 N HA -0.176 4.564 4.740 0.001 0.000 0.248 178 N C 1.133 176.667 175.510 0.040 0.000 1.062 178 N CA 1.707 54.785 53.050 0.046 0.000 0.696 178 N CB -1.364 37.151 38.487 0.046 0.000 0.946 178 N HN 1.694 nan 8.380 nan 0.000 0.548 179 G N -1.021 107.803 108.800 0.040 0.000 2.435 179 G HA2 -0.422 3.538 3.960 0.001 0.000 0.245 179 G HA3 -0.422 3.538 3.960 0.001 0.000 0.245 179 G C 0.103 175.021 174.900 0.030 0.000 1.073 179 G CA 1.004 46.124 45.100 0.032 0.000 0.638 179 G HN 0.575 nan 8.290 nan 0.000 0.521 180 K N 1.899 122.318 120.400 0.032 0.000 2.412 180 K HA 0.416 4.736 4.320 0.001 0.000 0.284 180 K C -0.019 176.596 176.600 0.025 0.000 1.046 180 K CA 0.288 56.589 56.287 0.024 0.000 0.999 180 K CB 0.656 33.171 32.500 0.024 0.000 0.941 180 K HN 0.130 nan 8.250 nan 0.000 0.474 181 T N 2.806 117.367 114.554 0.011 0.000 2.761 181 T HA 0.199 4.550 4.350 0.001 0.000 0.296 181 T C -0.148 174.542 174.700 -0.016 0.000 0.934 181 T CA -0.695 61.408 62.100 0.005 0.000 1.091 181 T CB 0.302 69.165 68.868 -0.008 0.000 0.896 181 T HN 0.431 nan 8.240 nan 0.000 0.515 182 V N 2.067 121.974 119.914 -0.011 0.000 2.448 182 V HA 0.797 4.918 4.120 0.001 0.000 0.295 182 V C 0.105 176.164 176.094 -0.059 0.000 1.025 182 V CA -1.029 61.235 62.300 -0.061 0.000 0.859 182 V CB 1.372 33.122 31.823 -0.122 0.000 0.988 182 V HN 0.853 nan 8.190 nan 0.000 0.431 183 T N 1.890 116.391 114.554 -0.088 0.000 2.875 183 T HA 0.744 5.094 4.350 0.001 0.000 0.284 183 T C -0.305 174.366 174.700 -0.049 0.000 0.995 183 T CA -0.696 61.347 62.100 -0.095 0.000 1.060 183 T CB 1.638 70.454 68.868 -0.087 0.000 0.967 183 T HN 0.794 nan 8.240 nan 0.000 0.476 184 V N 2.523 122.443 119.914 0.011 0.000 2.349 184 V HA 0.516 4.637 4.120 0.001 0.000 0.284 184 V C 0.127 176.264 176.094 0.072 0.000 1.014 184 V CA -0.755 61.605 62.300 0.100 0.000 0.826 184 V CB 1.206 33.211 31.823 0.303 0.000 1.009 184 V HN 1.072 nan 8.190 nan 0.000 0.431 185 S N 4.049 119.747 115.700 -0.004 0.000 2.442 185 S HA 0.420 4.890 4.470 0.001 0.000 0.297 185 S C 0.687 175.210 174.600 -0.128 0.000 1.131 185 S CA -0.590 57.584 58.200 -0.044 0.000 1.092 185 S CB 1.374 64.535 63.200 -0.064 0.000 0.998 185 S HN 0.641 nan 8.310 nan 0.000 0.478 186 L N 5.955 127.086 121.223 -0.155 0.000 2.141 186 L HA 0.165 4.505 4.340 0.001 0.000 0.209 186 L C 2.398 179.026 176.870 -0.403 0.000 1.094 186 L CA 1.731 56.343 54.840 -0.381 0.000 0.763 186 L CB -0.626 41.266 42.059 -0.278 0.000 0.908 186 L HN 0.843 nan 8.230 nan 0.000 0.437 187 R N -0.802 119.553 120.500 -0.241 0.000 2.081 187 R HA -0.161 4.179 4.340 0.001 0.000 0.235 187 R C 2.217 178.407 176.300 -0.184 0.000 1.131 187 R CA 1.313 57.290 56.100 -0.204 0.000 0.960 187 R CB -0.161 30.062 30.300 -0.127 0.000 0.856 187 R HN 0.347 nan 8.270 nan 0.000 0.436 188 E N 0.686 120.795 120.200 -0.152 0.000 2.150 188 E HA -0.165 4.185 4.350 0.001 0.000 0.193 188 E C 1.915 178.439 176.600 -0.127 0.000 0.985 188 E CA 0.674 57.009 56.400 -0.109 0.000 0.814 188 E CB -0.051 29.601 29.700 -0.080 0.000 0.752 188 E HN 0.395 nan 8.360 nan 0.000 0.466 189 L N 0.623 121.714 121.223 -0.220 0.000 2.056 189 L HA -0.170 4.171 4.340 0.001 0.000 0.207 189 L C 2.305 179.055 176.870 -0.199 0.000 1.078 189 L CA 1.246 55.947 54.840 -0.232 0.000 0.749 189 L CB -0.127 41.661 42.059 -0.452 0.000 0.901 189 L HN 0.061 nan 8.230 nan 0.000 0.433 190 K N -0.284 119.885 120.400 -0.384 0.000 2.209 190 K HA -0.252 4.068 4.320 0.001 0.000 0.204 190 K C 2.038 178.618 176.600 -0.033 0.000 1.048 190 K CA 1.247 57.374 56.287 -0.267 0.000 0.940 190 K CB -0.033 32.245 32.500 -0.369 0.000 0.729 190 K HN 0.258 nan 8.250 nan 0.000 0.451 191 K N 1.261 121.635 120.400 -0.044 0.000 2.031 191 K HA -0.086 4.235 4.320 0.001 0.000 0.205 191 K C 1.924 178.581 176.600 0.094 0.000 1.049 191 K CA 0.975 57.284 56.287 0.036 0.000 0.939 191 K CB 0.232 32.731 32.500 -0.001 0.000 0.717 191 K HN -0.114 nan 8.250 nan 0.000 0.438 192 K N 0.947 121.380 120.400 0.055 0.000 2.063 192 K HA -0.190 4.130 4.320 0.001 0.000 0.208 192 K C 2.179 178.825 176.600 0.077 0.000 1.048 192 K CA 1.103 57.438 56.287 0.080 0.000 0.928 192 K CB -0.459 32.075 32.500 0.056 0.000 0.713 192 K HN 0.186 nan 8.250 nan 0.000 0.442 193 L N 0.206 121.467 121.223 0.064 0.000 2.017 193 L HA -0.204 4.136 4.340 0.001 0.000 0.208 193 L C 2.414 179.266 176.870 -0.030 0.000 1.073 193 L CA 1.600 56.437 54.840 -0.005 0.000 0.745 193 L CB -0.743 41.311 42.059 -0.008 0.000 0.894 193 L HN 0.109 nan 8.230 nan 0.000 0.432 194 Y N -0.640 119.628 120.300 -0.053 0.000 2.128 194 Y HA -0.280 4.270 4.550 0.001 0.000 0.284 194 Y C 2.265 178.139 175.900 -0.044 0.000 1.154 194 Y CA 1.901 59.977 58.100 -0.039 0.000 1.149 194 Y CB -0.189 38.264 38.460 -0.011 0.000 0.976 194 Y HN 0.164 nan 8.280 nan 0.000 0.505 195 L N -0.736 120.507 121.223 0.033 0.000 2.046 195 L HA -0.257 4.083 4.340 0.001 0.000 0.208 195 L C 2.891 179.569 176.870 -0.319 0.000 1.077 195 L CA 1.723 56.524 54.840 -0.066 0.000 0.747 195 L CB -1.975 40.177 42.059 0.154 0.000 0.896 195 L HN 0.520 nan 8.230 nan 0.000 0.432 196 C N -0.504 118.679 119.300 -0.194 0.000 2.413 196 C HA -0.177 4.284 4.460 0.001 0.000 0.276 196 C C 2.856 177.633 174.990 -0.355 0.000 1.236 196 C CA 0.385 59.222 59.018 -0.300 0.000 1.735 196 C CB -0.834 26.810 27.740 -0.160 0.000 2.031 196 C HN 0.423 nan 8.230 nan 0.000 0.474 197 L N 0.531 121.598 121.223 -0.260 0.000 2.079 197 L HA -0.117 4.223 4.340 0.001 0.000 0.210 197 L C 2.584 179.328 176.870 -0.210 0.000 1.081 197 L CA 1.882 56.611 54.840 -0.184 0.000 0.752 197 L CB -0.861 41.087 42.059 -0.184 0.000 0.896 197 L HN 0.340 nan 8.230 nan 0.000 0.433 198 M N -1.882 117.527 119.600 -0.319 0.000 2.132 198 M HA -0.145 4.335 4.480 0.001 0.000 0.263 198 M C 2.538 178.670 176.300 -0.280 0.000 1.065 198 M CA 1.427 56.602 55.300 -0.208 0.000 1.122 198 M CB -1.111 31.377 32.600 -0.187 0.000 1.365 198 M HN 0.307 nan 8.290 nan 0.000 0.411 199 S N 0.259 115.659 115.700 -0.500 0.000 2.368 199 S HA -0.093 4.377 4.470 0.001 0.000 0.225 199 S C 1.972 176.369 174.600 -0.338 0.000 1.030 199 S CA 1.256 59.103 58.200 -0.588 0.000 0.999 199 S CB -0.138 62.449 63.200 -1.022 0.000 0.844 199 S HN 0.251 nan 8.310 nan 0.000 0.459 200 V N 3.093 122.858 119.914 -0.248 0.000 2.343 200 V HA -0.162 3.958 4.120 0.001 0.000 0.247 200 V C 2.586 178.714 176.094 0.057 0.000 1.051 200 V CA 2.067 64.351 62.300 -0.027 0.000 1.036 200 V CB -0.928 30.963 31.823 0.112 0.000 0.654 200 V HN 0.641 nan 8.190 nan 0.000 0.451 201 N N 0.528 119.240 118.700 0.020 0.000 2.120 201 N HA -0.190 4.550 4.740 0.001 0.000 0.188 201 N C 1.877 177.399 175.510 0.020 0.000 1.024 201 N CA 1.719 54.822 53.050 0.090 0.000 0.852 201 N CB -0.010 38.564 38.487 0.145 0.000 1.003 201 N HN 0.458 nan 8.380 nan 0.000 0.424 202 A N 1.447 124.109 122.820 -0.262 0.000 1.902 202 A HA -0.124 4.196 4.320 0.001 0.000 0.217 202 A C 2.199 179.664 177.584 -0.198 0.000 1.181 202 A CA 1.034 52.744 52.037 -0.545 0.000 0.623 202 A CB -0.748 17.675 19.000 -0.962 0.000 0.818 202 A HN 0.393 nan 8.150 nan 0.000 0.443 203 L N 0.263 121.424 121.223 -0.103 0.000 1.970 203 L HA -0.174 4.166 4.340 0.001 0.000 0.212 203 L C 2.131 179.100 176.870 0.164 0.000 1.071 203 L CA 2.677 57.519 54.840 0.003 0.000 0.751 203 L CB -0.935 41.157 42.059 0.054 0.000 0.889 203 L HN 0.530 nan 8.230 nan 0.000 0.432 204 E N -0.421 119.946 120.200 0.279 0.000 2.107 204 E HA -0.105 4.245 4.350 0.001 0.000 0.191 204 E C 2.078 178.924 176.600 0.410 0.000 0.982 204 E CA 0.991 57.644 56.400 0.423 0.000 0.809 204 E CB -0.263 29.702 29.700 0.441 0.000 0.756 204 E HN 0.664 nan 8.360 nan 0.000 0.459 205 A N 0.546 123.524 122.820 0.263 0.000 1.970 205 A HA -0.020 4.301 4.320 0.001 0.000 0.216 205 A C 1.970 179.643 177.584 0.147 0.000 1.170 205 A CA 0.869 53.015 52.037 0.183 0.000 0.645 205 A CB -0.038 19.042 19.000 0.133 0.000 0.816 205 A HN 0.095 nan 8.150 nan 0.000 0.447 206 I N -2.484 118.164 120.570 0.130 0.000 3.523 206 I HA 0.038 4.208 4.170 0.001 0.000 0.244 206 I C 2.425 178.597 176.117 0.092 0.000 1.110 206 I CA -0.024 61.327 61.300 0.086 0.000 1.517 206 I CB -0.326 37.682 38.000 0.012 0.000 1.505 206 I HN 0.072 nan 8.210 nan 0.000 0.460 207 R N 0.619 121.126 120.500 0.012 0.000 2.113 207 R HA -0.211 4.129 4.340 0.001 0.000 0.244 207 R C 2.280 178.467 176.300 -0.189 0.000 1.142 207 R CA 1.970 58.030 56.100 -0.068 0.000 0.953 207 R CB -0.524 29.677 30.300 -0.165 0.000 0.860 207 R HN 0.170 nan 8.270 nan 0.000 0.438 208 F N -0.483 119.360 119.950 -0.178 0.000 2.146 208 F HA -0.158 4.370 4.527 0.001 0.000 0.298 208 F C 2.010 177.212 175.800 -0.997 0.000 1.096 208 F CA 1.197 58.878 58.000 -0.532 0.000 1.275 208 F CB -0.466 38.254 39.000 -0.467 0.000 1.008 208 F HN -0.021 nan 8.300 nan 0.000 0.480 209 Y N -0.856 119.235 120.300 -0.348 0.000 2.274 209 Y HA -0.194 4.356 4.550 0.001 0.000 0.290 209 Y C 2.437 178.427 175.900 0.150 0.000 1.145 209 Y CA 1.153 59.175 58.100 -0.130 0.000 1.203 209 Y CB -1.004 37.549 38.460 0.154 0.000 0.984 209 Y HN -0.184 nan 8.280 nan 0.000 0.533 210 V N -0.437 119.614 119.914 0.228 0.000 2.343 210 V HA -0.300 3.820 4.120 0.001 0.000 0.247 210 V C 2.418 178.646 176.094 0.223 0.000 1.051 210 V CA 2.060 64.548 62.300 0.313 0.000 1.036 210 V CB -1.044 30.922 31.823 0.238 0.000 0.654 210 V HN 0.576 nan 8.190 nan 0.000 0.451 211 S N 0.120 115.852 115.700 0.053 0.000 2.383 211 S HA -0.171 4.299 4.470 0.001 0.000 0.227 211 S C 1.940 176.626 174.600 0.144 0.000 1.026 211 S CA 1.292 59.533 58.200 0.069 0.000 0.981 211 S CB -0.656 62.509 63.200 -0.057 0.000 0.818 211 S HN 0.412 nan 8.310 nan 0.000 0.472 212 F N 2.819 122.800 119.950 0.052 0.000 2.202 212 F HA 0.169 4.696 4.527 0.001 0.000 0.301 212 F C 2.873 178.655 175.800 -0.029 0.000 1.082 212 F CA -0.199 57.724 58.000 -0.128 0.000 1.313 212 F CB -1.573 37.446 39.000 0.032 0.000 1.024 212 F HN 0.359 nan 8.300 nan 0.000 0.495 213 A N -0.337 122.669 122.820 0.310 0.000 1.877 213 A HA -0.201 4.119 4.320 0.001 0.000 0.216 213 A C 2.422 180.183 177.584 0.294 0.000 1.186 213 A CA 1.889 54.074 52.037 0.247 0.000 0.620 213 A CB -1.438 17.602 19.000 0.066 0.000 0.822 213 A HN 0.447 nan 8.150 nan 0.000 0.443 214 C N -0.576 118.857 119.300 0.222 0.000 2.432 214 C HA -0.074 4.387 4.460 0.001 0.000 0.277 214 C C 3.227 178.357 174.990 0.232 0.000 1.249 214 C CA 1.198 60.340 59.018 0.208 0.000 1.725 214 C CB -1.438 26.411 27.740 0.181 0.000 2.028 214 C HN 0.610 nan 8.230 nan 0.000 0.477 215 S N 1.140 116.893 115.700 0.088 0.000 2.359 215 S HA -0.140 4.331 4.470 0.001 0.000 0.224 215 S C 1.423 175.977 174.600 -0.076 0.000 1.035 215 S CA 1.667 59.855 58.200 -0.020 0.000 1.018 215 S CB -0.502 62.490 63.200 -0.346 0.000 0.876 215 S HN 0.532 nan 8.310 nan 0.000 0.448 216 F N 1.846 121.804 119.950 0.014 0.000 2.365 216 F HA 0.144 4.672 4.527 0.001 0.000 0.300 216 F C 2.427 178.048 175.800 -0.299 0.000 1.090 216 F CA -0.117 57.694 58.000 -0.314 0.000 1.408 216 F CB -1.174 37.675 39.000 -0.252 0.000 1.060 216 F HN 0.165 nan 8.300 nan 0.000 0.534 217 A N -0.067 122.770 122.820 0.028 0.000 1.902 217 A HA -0.176 4.144 4.320 0.001 0.000 0.217 217 A C 2.066 179.432 177.584 -0.363 0.000 1.181 217 A CA 1.483 53.318 52.037 -0.337 0.000 0.623 217 A CB -1.265 17.606 19.000 -0.214 0.000 0.818 217 A HN 0.278 nan 8.150 nan 0.000 0.443 218 F N 0.186 120.083 119.950 -0.088 0.000 2.102 218 F HA -0.088 4.439 4.527 0.001 0.000 0.298 218 F C 2.828 178.552 175.800 -0.126 0.000 1.105 218 F CA 1.092 59.053 58.000 -0.064 0.000 1.239 218 F CB -0.656 38.372 39.000 0.047 0.000 0.991 218 F HN 0.249 nan 8.300 nan 0.000 0.474 219 A N -0.304 122.495 122.820 -0.036 0.000 1.978 219 A HA -0.183 4.138 4.320 0.001 0.000 0.220 219 A C 2.166 179.698 177.584 -0.087 0.000 1.170 219 A CA 1.629 53.547 52.037 -0.197 0.000 0.636 219 A CB -0.558 17.981 19.000 -0.769 0.000 0.810 219 A HN 0.298 nan 8.150 nan 0.000 0.448 220 E N -0.118 119.982 120.200 -0.167 0.000 2.204 220 E HA -0.126 4.225 4.350 0.001 0.000 0.194 220 E C 1.769 178.323 176.600 -0.076 0.000 0.989 220 E CA 0.793 57.142 56.400 -0.087 0.000 0.824 220 E CB -0.185 29.259 29.700 -0.427 0.000 0.756 220 E HN 0.637 nan 8.360 nan 0.000 0.477 221 R N 0.666 121.109 120.500 -0.094 0.000 2.320 221 R HA 0.047 4.388 4.340 0.001 0.000 0.211 221 R C -0.105 176.199 176.300 0.006 0.000 0.931 221 R CA 0.060 56.127 56.100 -0.055 0.000 1.071 221 R CB 0.115 30.376 30.300 -0.065 0.000 1.025 221 R HN 0.121 nan 8.270 nan 0.000 0.495 222 E N 0.380 120.604 120.200 0.041 0.000 2.416 222 E HA -0.213 4.137 4.350 0.001 0.000 0.249 222 E C -0.868 175.762 176.600 0.051 0.000 1.124 222 E CA 0.417 56.857 56.400 0.066 0.000 0.732 222 E CB -1.740 27.993 29.700 0.055 0.000 1.286 222 E HN 0.339 nan 8.360 nan 0.000 0.394 223 L N 0.030 121.289 121.223 0.059 0.000 2.370 223 L HA 0.467 4.808 4.340 0.001 0.000 0.266 223 L C 0.746 177.632 176.870 0.027 0.000 1.002 223 L CA -1.357 53.509 54.840 0.042 0.000 0.818 223 L CB 1.260 43.373 42.059 0.091 0.000 1.325 223 L HN 0.048 nan 8.230 nan 0.000 0.418 224 M N 0.549 120.117 119.600 -0.055 0.000 2.249 224 M HA -0.184 4.297 4.480 0.001 0.000 0.198 224 M C 0.950 177.263 176.300 0.021 0.000 0.394 224 M CA 0.604 55.855 55.300 -0.083 0.000 0.427 224 M CB -1.971 30.517 32.600 -0.186 0.000 1.307 224 M HN 0.725 nan 8.290 nan 0.000 0.924 225 E N -0.120 120.104 120.200 0.040 0.000 2.153 225 E HA -0.074 4.276 4.350 0.001 0.000 0.194 225 E C 2.000 178.657 176.600 0.095 0.000 0.988 225 E CA 1.616 58.069 56.400 0.089 0.000 0.811 225 E CB 0.068 29.826 29.700 0.095 0.000 0.746 225 E HN 0.815 nan 8.360 nan 0.000 0.466 226 G N 2.012 110.853 108.800 0.068 0.000 2.394 226 G HA2 -0.280 3.680 3.960 0.001 0.000 0.215 226 G HA3 -0.280 3.680 3.960 0.001 0.000 0.215 226 G C 1.466 176.422 174.900 0.093 0.000 1.165 226 G CA 0.612 45.760 45.100 0.080 0.000 0.784 226 G HN 0.235 nan 8.290 nan 0.000 0.535 227 N N 1.509 120.268 118.700 0.098 0.000 2.120 227 N HA -0.122 4.618 4.740 0.001 0.000 0.188 227 N C 2.518 178.073 175.510 0.076 0.000 1.024 227 N CA 1.494 54.620 53.050 0.127 0.000 0.852 227 N CB -0.264 38.361 38.487 0.229 0.000 1.003 227 N HN 0.212 nan 8.380 nan 0.000 0.424 228 A N 1.534 124.405 122.820 0.084 0.000 1.873 228 A HA -0.221 4.099 4.320 0.001 0.000 0.218 228 A C 2.242 179.952 177.584 0.209 0.000 1.193 228 A CA 1.981 54.090 52.037 0.119 0.000 0.629 228 A CB -0.827 18.234 19.000 0.102 0.000 0.826 228 A HN 0.497 nan 8.150 nan 0.000 0.447 229 K N -0.533 119.957 120.400 0.150 0.000 2.103 229 K HA -0.094 4.226 4.320 0.001 0.000 0.207 229 K C 1.780 178.318 176.600 -0.104 0.000 1.048 229 K CA 1.611 57.937 56.287 0.064 0.000 0.930 229 K CB -0.305 32.222 32.500 0.045 0.000 0.716 229 K HN 0.548 nan 8.250 nan 0.000 0.444 230 I N 0.820 121.329 120.570 -0.102 0.000 2.286 230 I HA -0.244 3.926 4.170 0.001 0.000 0.245 230 I C 1.865 177.761 176.117 -0.368 0.000 1.104 230 I CA 0.545 61.687 61.300 -0.264 0.000 1.397 230 I CB -0.152 37.819 38.000 -0.048 0.000 1.072 230 I HN 0.164 nan 8.210 nan 0.000 0.417 231 I N 0.770 121.215 120.570 -0.208 0.000 2.286 231 I HA -0.241 3.929 4.170 0.001 0.000 0.248 231 I C 2.579 178.522 176.117 -0.289 0.000 1.115 231 I CA 1.504 62.609 61.300 -0.325 0.000 1.392 231 I CB -1.366 36.341 38.000 -0.489 0.000 1.065 231 I HN 0.271 nan 8.210 nan 0.000 0.418 232 R N 0.599 121.103 120.500 0.007 0.000 2.073 232 R HA -0.131 4.210 4.340 0.001 0.000 0.234 232 R C 2.414 178.494 176.300 -0.368 0.000 1.134 232 R CA 1.195 57.278 56.100 -0.028 0.000 0.952 232 R CB -0.469 29.829 30.300 -0.002 0.000 0.850 232 R HN 0.309 nan 8.270 nan 0.000 0.433 233 L N 0.468 121.329 121.223 -0.603 0.000 2.083 233 L HA -0.188 4.153 4.340 0.001 0.000 0.209 233 L C 2.414 178.811 176.870 -0.789 0.000 1.083 233 L CA 1.213 55.470 54.840 -0.972 0.000 0.752 233 L CB -0.370 40.562 42.059 -1.878 0.000 0.899 233 L HN 0.207 nan 8.230 nan 0.000 0.433 234 I N -0.313 119.821 120.570 -0.726 0.000 2.202 234 I HA -0.258 3.912 4.170 0.001 0.000 0.242 234 I C 2.823 178.630 176.117 -0.517 0.000 1.091 234 I CA 1.059 61.976 61.300 -0.638 0.000 1.368 234 I CB -0.492 37.070 38.000 -0.730 0.000 1.058 234 I HN 0.201 nan 8.210 nan 0.000 0.410 235 A N 0.792 123.191 122.820 -0.702 0.000 1.908 235 A HA -0.262 4.059 4.320 0.001 0.000 0.218 235 A C 2.463 179.934 177.584 -0.188 0.000 1.181 235 A CA 1.624 53.282 52.037 -0.631 0.000 0.627 235 A CB -0.692 17.911 19.000 -0.663 0.000 0.818 235 A HN 0.307 nan 8.150 nan 0.000 0.445 236 R N -0.437 119.917 120.500 -0.244 0.000 2.120 236 R HA -0.160 4.180 4.340 0.001 0.000 0.234 236 R C 1.051 177.327 176.300 -0.040 0.000 1.123 236 R CA 1.833 57.807 56.100 -0.210 0.000 0.975 236 R CB -0.361 29.660 30.300 -0.464 0.000 0.866 236 R HN 0.512 nan 8.270 nan 0.000 0.446 237 D N -0.017 120.379 120.400 -0.007 0.000 2.137 237 D HA -0.118 4.523 4.640 0.001 0.000 0.202 237 D C 1.730 177.894 176.300 -0.227 0.000 0.970 237 D CA 0.838 54.895 54.000 0.094 0.000 0.837 237 D CB -0.115 40.858 40.800 0.287 0.000 0.981 237 D HN 0.174 nan 8.370 nan 0.000 0.475 238 E N 1.140 121.259 120.200 -0.135 0.000 2.085 238 E HA -0.147 4.203 4.350 0.001 0.000 0.194 238 E C 1.925 178.663 176.600 0.230 0.000 0.994 238 E CA 1.259 57.673 56.400 0.022 0.000 0.801 238 E CB -0.269 29.587 29.700 0.260 0.000 0.743 238 E HN 0.186 nan 8.360 nan 0.000 0.453 239 A N 0.153 123.141 122.820 0.279 0.000 1.873 239 A HA -0.230 4.091 4.320 0.001 0.000 0.218 239 A C 2.085 179.798 177.584 0.215 0.000 1.193 239 A CA 1.748 53.956 52.037 0.285 0.000 0.629 239 A CB -0.908 18.241 19.000 0.249 0.000 0.826 239 A HN 0.302 nan 8.150 nan 0.000 0.447 240 L N -0.486 120.874 121.223 0.228 0.000 2.042 240 L HA -0.205 4.136 4.340 0.001 0.000 0.210 240 L C 2.388 179.436 176.870 0.296 0.000 1.076 240 L CA 2.272 57.250 54.840 0.229 0.000 0.749 240 L CB -1.317 40.969 42.059 0.379 0.000 0.893 240 L HN 0.592 nan 8.230 nan 0.000 0.432 241 H N -0.819 118.392 119.070 0.235 0.000 2.319 241 H HA -0.132 4.425 4.556 0.001 0.000 0.299 241 H C 2.053 177.367 175.328 -0.023 0.000 1.092 241 H CA 1.277 57.350 56.048 0.042 0.000 1.302 241 H CB -0.091 29.713 29.762 0.070 0.000 1.373 241 H HN 0.270 nan 8.280 nan 0.000 0.497 242 L N 0.031 121.391 121.223 0.228 0.000 2.141 242 L HA -0.049 4.291 4.340 0.001 0.000 0.209 242 L C 1.778 178.715 176.870 0.112 0.000 1.094 242 L CA 1.483 56.422 54.840 0.165 0.000 0.763 242 L CB -1.403 40.770 42.059 0.190 0.000 0.908 242 L HN 0.134 nan 8.230 nan 0.000 0.437 243 T N 1.347 115.956 114.554 0.091 0.000 2.788 243 T HA -0.060 4.291 4.350 0.001 0.000 0.268 243 T C 1.979 176.693 174.700 0.024 0.000 1.044 243 T CA 1.575 63.714 62.100 0.066 0.000 1.139 243 T CB -0.646 68.200 68.868 -0.037 0.000 0.867 243 T HN 0.648 nan 8.240 nan 0.000 0.454 244 G N 1.753 110.514 108.800 -0.064 0.000 2.459 244 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 244 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 244 G C 1.863 176.847 174.900 0.140 0.000 1.183 244 G CA 1.749 46.820 45.100 -0.048 0.000 0.776 244 G HN 0.609 nan 8.290 nan 0.000 0.552 245 T N -1.267 113.339 114.554 0.086 0.000 2.867 245 T HA -0.054 4.297 4.350 0.001 0.000 0.268 245 T C 2.241 177.022 174.700 0.136 0.000 1.057 245 T CA 1.503 63.682 62.100 0.132 0.000 1.136 245 T CB -0.290 68.640 68.868 0.104 0.000 0.874 245 T HN 0.398 nan 8.240 nan 0.000 0.466 246 Q N 0.239 120.114 119.800 0.125 0.000 2.050 246 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 246 Q C 2.454 178.485 176.000 0.052 0.000 0.980 246 Q CA 1.681 57.528 55.803 0.073 0.000 0.840 246 Q CB -0.291 28.478 28.738 0.052 0.000 0.898 246 Q HN 0.741 nan 8.270 nan 0.000 0.424 247 H N -0.277 118.775 119.070 -0.031 0.000 2.389 247 H HA -0.074 4.483 4.556 0.001 0.000 0.299 247 H C 2.150 177.488 175.328 0.017 0.000 1.081 247 H CA 1.203 57.203 56.048 -0.081 0.000 1.345 247 H CB 0.012 29.629 29.762 -0.241 0.000 1.393 247 H HN 0.281 nan 8.280 nan 0.000 0.520 248 M N 0.345 120.122 119.600 0.295 0.000 2.080 248 M HA -0.177 4.303 4.480 0.001 0.000 0.260 248 M C 2.425 178.869 176.300 0.240 0.000 1.068 248 M CA 1.448 56.959 55.300 0.351 0.000 1.109 248 M CB -0.182 32.673 32.600 0.424 0.000 1.342 248 M HN 0.141 nan 8.290 nan 0.000 0.405 249 L N -0.202 121.113 121.223 0.152 0.000 2.027 249 L HA -0.224 4.117 4.340 0.001 0.000 0.206 249 L C 2.166 179.126 176.870 0.150 0.000 1.074 249 L CA 0.941 55.855 54.840 0.123 0.000 0.745 249 L CB -0.810 41.250 42.059 0.003 0.000 0.898 249 L HN 0.326 nan 8.230 nan 0.000 0.433 250 N N 0.070 118.800 118.700 0.049 0.000 2.166 250 N HA -0.134 4.606 4.740 0.001 0.000 0.186 250 N C 1.924 177.430 175.510 -0.006 0.000 1.019 250 N CA 1.202 54.247 53.050 -0.008 0.000 0.856 250 N CB -0.314 38.103 38.487 -0.117 0.000 0.993 250 N HN 0.277 nan 8.380 nan 0.000 0.426 251 L N 0.352 121.565 121.223 -0.017 0.000 2.056 251 L HA -0.052 4.289 4.340 0.001 0.000 0.207 251 L C 2.216 179.121 176.870 0.058 0.000 1.078 251 L CA 0.661 55.469 54.840 -0.054 0.000 0.749 251 L CB -0.379 41.554 42.059 -0.210 0.000 0.901 251 L HN 0.109 nan 8.230 nan 0.000 0.433 252 L N -0.021 121.294 121.223 0.153 0.000 1.976 252 L HA -0.216 4.124 4.340 0.001 0.000 0.209 252 L C 2.839 179.787 176.870 0.130 0.000 1.071 252 L CA 1.682 56.649 54.840 0.212 0.000 0.746 252 L CB -0.591 41.682 42.059 0.357 0.000 0.890 252 L HN 0.360 nan 8.230 nan 0.000 0.432 253 R N 0.165 120.750 120.500 0.142 0.000 2.237 253 R HA -0.094 4.246 4.340 0.001 0.000 0.219 253 R C 2.033 178.342 176.300 0.015 0.000 1.080 253 R CA 1.368 57.492 56.100 0.040 0.000 0.995 253 R CB -0.531 29.821 30.300 0.087 0.000 0.875 253 R HN 0.380 nan 8.270 nan 0.000 0.462 254 S N -0.669 115.048 115.700 0.028 0.000 2.562 254 S HA 0.168 4.639 4.470 0.001 0.000 0.221 254 S C 1.571 176.186 174.600 0.024 0.000 0.975 254 S CA 0.168 58.377 58.200 0.013 0.000 0.918 254 S CB 0.197 63.398 63.200 0.003 0.000 0.772 254 S HN 0.659 nan 8.310 nan 0.000 0.531 255 G N 1.000 109.823 108.800 0.038 0.000 2.189 255 G HA2 -0.313 3.648 3.960 0.001 0.000 0.267 255 G HA3 -0.313 3.648 3.960 0.001 0.000 0.267 255 G C 1.000 175.944 174.900 0.075 0.000 0.975 255 G CA 0.172 45.301 45.100 0.048 0.000 0.644 255 G HN 1.342 nan 8.290 nan 0.000 0.537 256 A N -0.581 122.289 122.820 0.083 0.000 2.225 256 A HA 0.319 4.639 4.320 0.001 0.000 0.215 256 A C 1.665 179.369 177.584 0.201 0.000 1.164 256 A CA 2.367 54.476 52.037 0.120 0.000 0.710 256 A CB -0.219 18.844 19.000 0.105 0.000 0.780 256 A HN 0.664 nan 8.150 nan 0.000 0.473 257 D N -1.394 119.124 120.400 0.197 0.000 3.136 257 D HA 0.106 4.746 4.640 0.001 0.000 0.254 257 D C -0.239 176.177 176.300 0.193 0.000 1.563 257 D CA 0.371 54.531 54.000 0.265 0.000 1.225 257 D CB 0.390 41.371 40.800 0.301 0.000 1.079 257 D HN 0.153 nan 8.370 nan 0.000 0.314 258 D N -0.874 119.632 120.400 0.177 0.000 2.492 258 D HA 0.327 4.968 4.640 0.001 0.000 0.248 258 D C -2.115 174.241 176.300 0.093 0.000 1.101 258 D CA -2.165 51.921 54.000 0.142 0.000 0.840 258 D CB 2.324 43.233 40.800 0.181 0.000 1.209 258 D HN -0.129 nan 8.370 nan 0.000 0.524 259 P HA -0.122 nan 4.420 nan 0.000 0.215 259 P C 1.027 178.332 177.300 0.008 0.000 1.153 259 P CA 0.813 63.932 63.100 0.033 0.000 0.853 259 P CB 0.292 32.010 31.700 0.029 0.000 0.788 260 E N -1.211 118.993 120.200 0.006 0.000 2.160 260 E HA -0.193 4.157 4.350 0.001 0.000 0.195 260 E C 1.810 178.380 176.600 -0.049 0.000 0.991 260 E CA 1.100 57.484 56.400 -0.028 0.000 0.810 260 E CB -0.238 29.438 29.700 -0.039 0.000 0.742 260 E HN 0.127 nan 8.360 nan 0.000 0.466 261 M N -0.125 119.464 119.600 -0.019 0.000 2.077 261 M HA -0.101 4.379 4.480 0.001 0.000 0.261 261 M C 2.469 178.701 176.300 -0.114 0.000 1.070 261 M CA 1.261 56.535 55.300 -0.043 0.000 1.125 261 M CB -1.236 31.404 32.600 0.066 0.000 1.339 261 M HN 0.077 nan 8.290 nan 0.000 0.409 262 A N -0.252 122.533 122.820 -0.057 0.000 1.948 262 A HA -0.246 4.075 4.320 0.001 0.000 0.220 262 A C 2.140 179.660 177.584 -0.106 0.000 1.177 262 A CA 2.241 54.235 52.037 -0.072 0.000 0.636 262 A CB -0.848 18.138 19.000 -0.024 0.000 0.815 262 A HN 0.630 nan 8.150 nan 0.000 0.449 263 E N -0.419 119.727 120.200 -0.090 0.000 2.028 263 E HA -0.120 4.230 4.350 0.001 0.000 0.190 263 E C 1.849 178.372 176.600 -0.128 0.000 0.984 263 E CA 1.110 57.457 56.400 -0.088 0.000 0.800 263 E CB -0.200 29.461 29.700 -0.065 0.000 0.758 263 E HN 0.663 nan 8.360 nan 0.000 0.448 264 I N 1.048 121.523 120.570 -0.158 0.000 2.454 264 I HA -0.250 3.921 4.170 0.001 0.000 0.254 264 I C 2.438 178.356 176.117 -0.332 0.000 1.156 264 I CA 0.769 61.950 61.300 -0.198 0.000 1.433 264 I CB -0.260 37.628 38.000 -0.186 0.000 1.082 264 I HN 0.182 nan 8.210 nan 0.000 0.432 265 A N 0.649 123.198 122.820 -0.452 0.000 1.855 265 A HA -0.170 4.151 4.320 0.001 0.000 0.215 265 A C 2.240 179.660 177.584 -0.273 0.000 1.191 265 A CA 1.427 53.077 52.037 -0.646 0.000 0.613 265 A CB -0.347 18.352 19.000 -0.502 0.000 0.829 265 A HN 0.295 nan 8.150 nan 0.000 0.442 266 E N -0.266 119.834 120.200 -0.167 0.000 2.152 266 E HA -0.150 4.201 4.350 0.001 0.000 0.192 266 E C 1.781 178.337 176.600 -0.073 0.000 0.983 266 E CA 1.160 57.506 56.400 -0.090 0.000 0.818 266 E CB -0.360 29.297 29.700 -0.070 0.000 0.758 266 E HN 0.763 nan 8.360 nan 0.000 0.467 267 E N -0.199 119.948 120.200 -0.090 0.000 2.209 267 E HA -0.143 4.207 4.350 0.001 0.000 0.196 267 E C 1.063 177.641 176.600 -0.037 0.000 0.993 267 E CA 1.337 57.700 56.400 -0.062 0.000 0.819 267 E CB 0.086 29.743 29.700 -0.071 0.000 0.745 267 E HN 0.359 nan 8.360 nan 0.000 0.477 268 C N -1.304 117.975 119.300 -0.035 0.000 2.778 268 C HA 0.514 4.974 4.460 0.001 0.000 0.252 268 C C 1.367 176.402 174.990 0.075 0.000 1.693 268 C CA -1.221 57.814 59.018 0.029 0.000 1.724 268 C CB -0.411 27.368 27.740 0.064 0.000 3.153 268 C HN 0.107 nan 8.230 nan 0.000 0.493 269 K N 1.028 121.454 120.400 0.043 0.000 2.148 269 K HA -0.146 4.175 4.320 0.001 0.000 0.204 269 K C 2.326 178.981 176.600 0.092 0.000 1.050 269 K CA 1.650 57.978 56.287 0.069 0.000 0.942 269 K CB -0.009 32.502 32.500 0.019 0.000 0.724 269 K HN 0.549 nan 8.250 nan 0.000 0.446 270 Q N 1.084 120.921 119.800 0.061 0.000 2.079 270 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 270 Q C 1.447 177.534 176.000 0.145 0.000 0.974 270 Q CA 1.907 57.753 55.803 0.072 0.000 0.840 270 Q CB -0.004 28.748 28.738 0.023 0.000 0.898 270 Q HN 0.344 nan 8.270 nan 0.000 0.430 271 E N -0.987 119.289 120.200 0.126 0.000 2.077 271 E HA -0.169 4.181 4.350 0.001 0.000 0.193 271 E C 2.129 178.834 176.600 0.176 0.000 0.989 271 E CA 1.536 58.023 56.400 0.144 0.000 0.800 271 E CB -0.278 29.502 29.700 0.133 0.000 0.746 271 E HN 0.410 nan 8.360 nan 0.000 0.452 272 C N 0.021 119.435 119.300 0.190 0.000 2.413 272 C HA -0.166 4.294 4.460 0.001 0.000 0.276 272 C C 2.470 177.603 174.990 0.238 0.000 1.248 272 C CA 0.806 59.948 59.018 0.207 0.000 1.742 272 C CB -0.924 26.944 27.740 0.214 0.000 2.017 272 C HN 0.506 nan 8.230 nan 0.000 0.481 273 Y N 2.244 122.595 120.300 0.084 0.000 2.163 273 Y HA -0.148 4.403 4.550 0.001 0.000 0.288 273 Y C 2.146 178.103 175.900 0.095 0.000 1.136 273 Y CA 2.007 60.140 58.100 0.055 0.000 1.147 273 Y CB -0.489 37.969 38.460 -0.003 0.000 0.987 273 Y HN 0.292 nan 8.280 nan 0.000 0.509 274 D N 0.557 121.111 120.400 0.256 0.000 2.144 274 D HA -0.225 4.416 4.640 0.001 0.000 0.199 274 D C 2.302 178.648 176.300 0.077 0.000 0.984 274 D CA 1.464 55.556 54.000 0.154 0.000 0.834 274 D CB -0.587 40.315 40.800 0.170 0.000 0.955 274 D HN 0.494 nan 8.370 nan 0.000 0.465 275 L N -0.548 120.740 121.223 0.109 0.000 1.994 275 L HA -0.201 4.139 4.340 0.001 0.000 0.208 275 L C 2.275 179.146 176.870 0.001 0.000 1.071 275 L CA 1.290 56.172 54.840 0.070 0.000 0.745 275 L CB -0.256 41.841 42.059 0.063 0.000 0.892 275 L HN -0.113 nan 8.230 nan 0.000 0.431 276 F N -0.715 119.171 119.950 -0.105 0.000 2.134 276 F HA -0.204 4.323 4.527 0.001 0.000 0.299 276 F C 2.304 178.027 175.800 -0.127 0.000 1.097 276 F CA 1.706 59.631 58.000 -0.125 0.000 1.264 276 F CB -0.360 38.540 39.000 -0.167 0.000 1.001 276 F HN -0.134 nan 8.300 nan 0.000 0.479 277 V N -0.475 119.411 119.914 -0.046 0.000 2.427 277 V HA -0.309 3.811 4.120 0.001 0.000 0.248 277 V C 2.291 178.403 176.094 0.031 0.000 1.051 277 V CA 2.002 64.254 62.300 -0.079 0.000 1.048 277 V CB -0.649 31.022 31.823 -0.253 0.000 0.666 277 V HN 0.361 nan 8.190 nan 0.000 0.456 278 Q N -0.243 119.567 119.800 0.017 0.000 2.084 278 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 278 Q C 2.323 178.338 176.000 0.025 0.000 0.978 278 Q CA 1.896 57.721 55.803 0.036 0.000 0.844 278 Q CB -0.263 28.498 28.738 0.039 0.000 0.898 278 Q HN 0.642 nan 8.270 nan 0.000 0.426 279 A N 0.827 123.634 122.820 -0.021 0.000 1.883 279 A HA -0.192 4.129 4.320 0.001 0.000 0.217 279 A C 2.288 179.875 177.584 0.005 0.000 1.186 279 A CA 1.878 53.883 52.037 -0.054 0.000 0.624 279 A CB -1.093 17.791 19.000 -0.194 0.000 0.822 279 A HN 0.553 nan 8.150 nan 0.000 0.444 280 A N -0.755 122.098 122.820 0.054 0.000 1.908 280 A HA -0.259 4.061 4.320 0.001 0.000 0.218 280 A C 2.132 179.779 177.584 0.105 0.000 1.181 280 A CA 1.801 53.904 52.037 0.110 0.000 0.627 280 A CB -0.667 18.491 19.000 0.263 0.000 0.818 280 A HN 0.678 nan 8.150 nan 0.000 0.445 281 Q N -0.757 119.117 119.800 0.123 0.000 2.124 281 Q HA -0.242 4.098 4.340 0.001 0.000 0.202 281 Q C 2.304 178.356 176.000 0.086 0.000 0.977 281 Q CA 1.732 57.600 55.803 0.109 0.000 0.850 281 Q CB -0.230 28.570 28.738 0.105 0.000 0.901 281 Q HN 0.800 nan 8.270 nan 0.000 0.429 282 Q N 0.162 120.003 119.800 0.068 0.000 2.119 282 Q HA -0.144 4.196 4.340 0.001 0.000 0.201 282 Q C 1.796 177.852 176.000 0.094 0.000 0.972 282 Q CA 0.740 56.580 55.803 0.062 0.000 0.847 282 Q CB 0.104 28.857 28.738 0.026 0.000 0.903 282 Q HN 0.274 nan 8.270 nan 0.000 0.433 283 E N 0.968 121.222 120.200 0.090 0.000 2.268 283 E HA -0.106 4.245 4.350 0.001 0.000 0.195 283 E C 1.541 178.251 176.600 0.183 0.000 0.995 283 E CA 0.878 57.363 56.400 0.142 0.000 0.836 283 E CB 0.091 29.856 29.700 0.108 0.000 0.763 283 E HN 0.337 nan 8.360 nan 0.000 0.491 284 K N 0.474 120.950 120.400 0.127 0.000 2.076 284 K HA -0.064 4.256 4.320 0.001 0.000 0.204 284 K C 1.610 178.284 176.600 0.125 0.000 1.051 284 K CA 0.926 57.280 56.287 0.112 0.000 0.949 284 K CB 0.125 32.668 32.500 0.072 0.000 0.726 284 K HN -0.008 nan 8.250 nan 0.000 0.443 285 D N 0.414 120.890 120.400 0.125 0.000 2.144 285 D HA -0.207 4.433 4.640 0.001 0.000 0.200 285 D C 1.486 177.878 176.300 0.153 0.000 0.978 285 D CA 0.688 54.760 54.000 0.119 0.000 0.833 285 D CB -0.216 40.644 40.800 0.100 0.000 0.961 285 D HN 0.354 nan 8.370 nan 0.000 0.470 286 W N 2.013 123.299 121.300 -0.023 0.000 2.335 286 W HA -0.216 4.445 4.660 0.001 0.000 0.311 286 W C 2.136 178.678 176.519 0.038 0.000 1.213 286 W CA 1.772 59.080 57.345 -0.062 0.000 1.274 286 W CB -0.135 29.186 29.460 -0.231 0.000 1.148 286 W HN -0.031 nan 8.180 nan 0.000 0.498 287 A N 0.318 123.171 122.820 0.056 0.000 1.978 287 A HA -0.290 4.030 4.320 0.001 0.000 0.220 287 A C 1.569 179.222 177.584 0.115 0.000 1.170 287 A CA 2.360 54.442 52.037 0.075 0.000 0.636 287 A CB -1.167 17.978 19.000 0.242 0.000 0.810 287 A HN 0.426 nan 8.150 nan 0.000 0.448 288 D N -2.270 118.181 120.400 0.086 0.000 2.117 288 D HA -0.166 4.474 4.640 0.001 0.000 0.198 288 D C 1.709 178.031 176.300 0.037 0.000 0.982 288 D CA 1.457 55.514 54.000 0.094 0.000 0.828 288 D CB -0.191 40.661 40.800 0.086 0.000 0.967 288 D HN 0.532 nan 8.370 nan 0.000 0.464 289 Y N 0.380 120.567 120.300 -0.190 0.000 2.145 289 Y HA -0.145 4.405 4.550 0.001 0.000 0.286 289 Y C 1.811 177.530 175.900 -0.301 0.000 1.145 289 Y CA 1.022 58.967 58.100 -0.259 0.000 1.148 289 Y CB -0.457 37.760 38.460 -0.406 0.000 0.981 289 Y HN -0.023 nan 8.280 nan 0.000 0.507 290 L N -0.580 120.224 121.223 -0.697 0.000 2.043 290 L HA -0.235 4.105 4.340 0.001 0.000 0.212 290 L C 1.409 177.884 176.870 -0.659 0.000 1.075 290 L CA 1.845 56.140 54.840 -0.908 0.000 0.752 290 L CB -1.264 40.104 42.059 -1.151 0.000 0.891 290 L HN 0.255 nan 8.230 nan 0.000 0.432 291 F N -1.009 118.856 119.950 -0.143 0.000 2.684 291 F HA 0.167 4.694 4.527 0.001 0.000 0.298 291 F C 1.609 177.358 175.800 -0.085 0.000 1.120 291 F CA -0.449 57.512 58.000 -0.066 0.000 1.332 291 F CB -0.451 38.519 39.000 -0.051 0.000 0.986 291 F HN 0.050 nan 8.300 nan 0.000 0.524 292 R N -0.961 119.524 120.500 -0.024 0.000 2.328 292 R HA 0.001 4.342 4.340 0.001 0.000 0.207 292 R C 0.101 176.351 176.300 -0.083 0.000 1.056 292 R CA 1.145 57.209 56.100 -0.059 0.000 1.016 292 R CB -0.701 29.534 30.300 -0.109 0.000 0.872 292 R HN 0.071 nan 8.270 nan 0.000 0.471 293 D N -0.394 119.960 120.400 -0.077 0.000 2.503 293 D HA 0.284 4.925 4.640 0.001 0.000 0.218 293 D C 0.125 176.354 176.300 -0.118 0.000 1.183 293 D CA 0.767 54.712 54.000 -0.091 0.000 0.827 293 D CB 1.257 41.992 40.800 -0.108 0.000 1.034 293 D HN 0.368 nan 8.370 nan 0.000 0.510 294 G N 0.382 109.157 108.800 -0.041 0.000 2.339 294 G HA2 0.234 4.194 3.960 0.001 0.000 0.381 294 G HA3 0.234 4.194 3.960 0.001 0.000 0.381 294 G C -0.650 174.379 174.900 0.215 0.000 1.400 294 G CA -0.237 44.789 45.100 -0.124 0.000 1.002 294 G HN 0.104 nan 8.290 nan 0.000 0.633 295 S N -1.194 114.599 115.700 0.155 0.000 2.874 295 S HA 0.920 5.390 4.470 0.001 0.000 0.318 295 S C 0.005 174.744 174.600 0.232 0.000 1.109 295 S CA -0.070 58.304 58.200 0.291 0.000 0.878 295 S CB 1.785 64.898 63.200 -0.145 0.000 1.307 295 S HN 1.783 nan 8.310 nan 0.000 0.592 296 M N -0.674 119.003 119.600 0.127 0.000 2.704 296 M HA 0.618 5.098 4.480 0.001 0.000 0.284 296 M C -1.174 175.093 176.300 -0.056 0.000 1.275 296 M CA -1.004 54.319 55.300 0.038 0.000 0.811 296 M CB 0.796 33.364 32.600 -0.053 0.000 1.741 296 M HN 0.515 nan 8.290 nan 0.000 0.458 297 I N 1.980 122.499 120.570 -0.085 0.000 2.741 297 I HA 0.141 4.311 4.170 0.001 0.000 0.288 297 I C 1.239 177.255 176.117 -0.170 0.000 1.192 297 I CA 1.840 63.073 61.300 -0.112 0.000 1.426 297 I CB 0.090 38.021 38.000 -0.115 0.000 1.367 297 I HN 1.130 nan 8.210 nan 0.000 0.563 298 G N 5.009 113.725 108.800 -0.139 0.000 2.217 298 G HA2 -0.252 3.708 3.960 0.001 0.000 0.246 298 G HA3 -0.252 3.708 3.960 0.001 0.000 0.246 298 G C -0.453 174.445 174.900 -0.003 0.000 0.990 298 G CA -0.040 44.972 45.100 -0.147 0.000 0.627 298 G HN 0.505 nan 8.290 nan 0.000 0.522 299 L N 0.913 122.113 121.223 -0.038 0.000 2.565 299 L HA 0.681 5.021 4.340 0.001 0.000 0.261 299 L C -0.963 175.741 176.870 -0.276 0.000 0.932 299 L CA -0.186 54.649 54.840 -0.009 0.000 0.878 299 L CB 1.927 44.078 42.059 0.154 0.000 1.333 299 L HN 0.622 nan 8.230 nan 0.000 0.409 300 N N 2.003 120.366 118.700 -0.562 0.000 3.204 300 N HA 0.381 5.121 4.740 0.001 0.000 0.285 300 N C 0.121 174.971 175.510 -1.099 0.000 1.536 300 N CA -0.632 51.728 53.050 -1.151 0.000 0.832 300 N CB 0.714 38.880 38.487 -0.534 0.000 1.645 300 N HN 0.447 nan 8.380 nan 0.000 0.586 301 K N -0.384 119.493 120.400 -0.872 0.000 2.044 301 K HA -0.266 4.054 4.320 0.001 0.000 0.210 301 K C 0.810 177.339 176.600 -0.118 0.000 1.049 301 K CA 2.332 58.471 56.287 -0.248 0.000 0.927 301 K CB -0.491 31.976 32.500 -0.056 0.000 0.713 301 K HN 0.667 nan 8.250 nan 0.000 0.443 302 D N 0.505 120.823 120.400 -0.136 0.000 2.108 302 D HA -0.198 4.443 4.640 0.001 0.000 0.190 302 D C 1.960 178.236 176.300 -0.041 0.000 0.995 302 D CA 2.122 56.080 54.000 -0.070 0.000 0.834 302 D CB -0.189 40.566 40.800 -0.074 0.000 0.967 302 D HN 0.322 nan 8.370 nan 0.000 0.446 303 I N -0.280 120.255 120.570 -0.057 0.000 2.194 303 I HA -0.238 3.932 4.170 0.001 0.000 0.246 303 I C 2.424 178.577 176.117 0.060 0.000 1.093 303 I CA 0.601 61.900 61.300 -0.002 0.000 1.355 303 I CB -0.335 37.664 38.000 -0.002 0.000 1.046 303 I HN 0.195 nan 8.210 nan 0.000 0.413 304 L N 0.363 121.625 121.223 0.066 0.000 2.056 304 L HA -0.198 4.143 4.340 0.001 0.000 0.207 304 L C 2.512 179.490 176.870 0.179 0.000 1.078 304 L CA 1.812 56.764 54.840 0.187 0.000 0.749 304 L CB -0.589 41.640 42.059 0.283 0.000 0.901 304 L HN 0.291 nan 8.230 nan 0.000 0.433 305 C N -0.828 118.528 119.300 0.093 0.000 2.422 305 C HA -0.148 4.312 4.460 0.001 0.000 0.279 305 C C 2.704 177.683 174.990 -0.019 0.000 1.305 305 C CA 0.689 59.727 59.018 0.032 0.000 1.757 305 C CB -0.806 26.938 27.740 0.006 0.000 1.962 305 C HN 0.602 nan 8.230 nan 0.000 0.499 306 Q N -0.967 118.846 119.800 0.022 0.000 2.050 306 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 306 Q C 2.079 178.127 176.000 0.080 0.000 0.980 306 Q CA 1.781 57.596 55.803 0.020 0.000 0.840 306 Q CB -0.374 28.388 28.738 0.040 0.000 0.898 306 Q HN 0.796 nan 8.270 nan 0.000 0.424 307 Y N 0.996 121.302 120.300 0.010 0.000 2.165 307 Y HA -0.251 4.300 4.550 0.001 0.000 0.286 307 Y C 2.054 178.013 175.900 0.097 0.000 1.155 307 Y CA 1.070 59.209 58.100 0.065 0.000 1.164 307 Y CB -0.295 38.195 38.460 0.050 0.000 0.978 307 Y HN -0.140 nan 8.280 nan 0.000 0.513 308 V N 0.484 120.393 119.914 -0.007 0.000 2.287 308 V HA -0.330 3.791 4.120 0.001 0.000 0.248 308 V C 2.218 178.182 176.094 -0.216 0.000 1.053 308 V CA 2.383 64.621 62.300 -0.104 0.000 1.027 308 V CB -0.656 31.141 31.823 -0.044 0.000 0.646 308 V HN 0.416 nan 8.190 nan 0.000 0.447 309 E N -1.001 118.990 120.200 -0.348 0.000 2.077 309 E HA -0.251 4.099 4.350 0.001 0.000 0.193 309 E C 2.126 178.653 176.600 -0.121 0.000 0.989 309 E CA 1.679 57.736 56.400 -0.572 0.000 0.800 309 E CB -0.283 28.983 29.700 -0.724 0.000 0.746 309 E HN 0.741 nan 8.360 nan 0.000 0.452 310 Y N 1.192 121.387 120.300 -0.175 0.000 2.097 310 Y HA -0.258 4.293 4.550 0.001 0.000 0.282 310 Y C 2.217 178.030 175.900 -0.146 0.000 1.152 310 Y CA 1.445 59.478 58.100 -0.112 0.000 1.136 310 Y CB -0.251 38.157 38.460 -0.087 0.000 0.975 310 Y HN -0.037 nan 8.280 nan 0.000 0.498 311 I N -0.218 120.187 120.570 -0.275 0.000 2.315 311 I HA -0.260 3.911 4.170 0.001 0.000 0.248 311 I C 2.264 178.271 176.117 -0.184 0.000 1.117 311 I CA 1.978 63.080 61.300 -0.330 0.000 1.404 311 I CB -0.685 37.043 38.000 -0.452 0.000 1.071 311 I HN 0.289 nan 8.210 nan 0.000 0.419 312 T N 0.687 115.201 114.554 -0.067 0.000 2.708 312 T HA -0.163 4.187 4.350 0.001 0.000 0.266 312 T C 1.784 176.518 174.700 0.058 0.000 1.037 312 T CA 1.643 63.803 62.100 0.099 0.000 1.146 312 T CB -0.393 68.641 68.868 0.278 0.000 0.865 312 T HN 0.295 nan 8.240 nan 0.000 0.435 313 N N 1.161 119.884 118.700 0.038 0.000 2.043 313 N HA -0.007 4.733 4.740 0.001 0.000 0.193 313 N C 1.866 177.304 175.510 -0.120 0.000 1.037 313 N CA 1.038 54.074 53.050 -0.024 0.000 0.851 313 N CB -0.579 37.898 38.487 -0.018 0.000 1.027 313 N HN 0.378 nan 8.380 nan 0.000 0.422 314 I N 0.854 121.303 120.570 -0.202 0.000 2.163 314 I HA -0.271 3.899 4.170 0.001 0.000 0.243 314 I C 2.155 178.180 176.117 -0.152 0.000 1.085 314 I CA 1.068 62.243 61.300 -0.208 0.000 1.347 314 I CB -0.093 37.730 38.000 -0.295 0.000 1.044 314 I HN 0.094 nan 8.210 nan 0.000 0.408 315 R N 0.359 120.788 120.500 -0.118 0.000 2.075 315 R HA -0.055 4.286 4.340 0.001 0.000 0.232 315 R C 2.162 178.338 176.300 -0.206 0.000 1.126 315 R CA 1.383 57.441 56.100 -0.071 0.000 0.963 315 R CB -0.795 29.570 30.300 0.109 0.000 0.858 315 R HN 0.415 nan 8.270 nan 0.000 0.435 316 M N 0.941 120.358 119.600 -0.304 0.000 2.086 316 M HA -0.221 4.259 4.480 0.001 0.000 0.261 316 M C 2.423 178.544 176.300 -0.299 0.000 1.067 316 M CA 2.041 57.036 55.300 -0.510 0.000 1.116 316 M CB -0.422 31.936 32.600 -0.403 0.000 1.348 316 M HN 0.057 nan 8.290 nan 0.000 0.407 317 Q N 1.040 120.727 119.800 -0.189 0.000 2.124 317 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 317 Q C 1.791 177.713 176.000 -0.130 0.000 0.977 317 Q CA 2.287 58.010 55.803 -0.134 0.000 0.850 317 Q CB -0.488 28.187 28.738 -0.105 0.000 0.901 317 Q HN 0.435 nan 8.270 nan 0.000 0.429 318 A N 0.398 123.136 122.820 -0.136 0.000 2.070 318 A HA -0.050 4.270 4.320 0.001 0.000 0.220 318 A C 1.840 179.355 177.584 -0.115 0.000 1.159 318 A CA 1.521 53.490 52.037 -0.113 0.000 0.656 318 A CB -0.526 18.418 19.000 -0.094 0.000 0.800 318 A HN 0.692 nan 8.150 nan 0.000 0.453 319 V N -4.463 115.362 119.914 -0.148 0.000 3.271 319 V HA 0.583 4.704 4.120 0.001 0.000 0.327 319 V C 1.014 177.049 176.094 -0.100 0.000 1.389 319 V CA 0.229 62.458 62.300 -0.119 0.000 1.156 319 V CB -0.867 30.876 31.823 -0.133 0.000 1.103 319 V HN 1.388 nan 8.190 nan 0.000 0.453 320 G N 1.076 109.813 108.800 -0.104 0.000 2.246 320 G HA2 -0.227 3.733 3.960 0.001 0.000 0.273 320 G HA3 -0.227 3.733 3.960 0.001 0.000 0.273 320 G C -0.258 174.602 174.900 -0.068 0.000 1.055 320 G CA 0.812 45.867 45.100 -0.074 0.000 0.851 320 G HN 0.617 nan 8.290 nan 0.000 0.500 321 L N -0.836 120.324 121.223 -0.106 0.000 2.331 321 L HA 0.588 4.928 4.340 0.001 0.000 0.268 321 L C 0.127 176.991 176.870 -0.010 0.000 1.015 321 L CA -1.368 53.444 54.840 -0.045 0.000 0.807 321 L CB 0.834 42.831 42.059 -0.104 0.000 1.293 321 L HN -0.075 nan 8.230 nan 0.000 0.451 322 D N 0.977 121.439 120.400 0.103 0.000 2.341 322 D HA 0.312 4.952 4.640 0.001 0.000 0.245 322 D C -0.449 175.931 176.300 0.134 0.000 1.106 322 D CA -0.230 53.821 54.000 0.086 0.000 0.905 322 D CB 1.110 41.908 40.800 -0.003 0.000 1.202 322 D HN 0.005 nan 8.370 nan 0.000 0.426 323 L N 4.189 125.432 121.223 0.032 0.000 2.361 323 L HA 0.193 4.533 4.340 0.001 0.000 0.278 323 L C -1.074 175.769 176.870 -0.044 0.000 1.113 323 L CA -0.856 53.974 54.840 -0.015 0.000 0.849 323 L CB 0.387 42.437 42.059 -0.016 0.000 1.155 323 L HN 0.327 nan 8.230 nan 0.000 0.452 324 P HA 0.132 nan 4.420 nan 0.000 0.257 324 P C -0.314 176.618 177.300 -0.614 0.000 1.241 324 P CA 0.375 63.202 63.100 -0.456 0.000 0.816 324 P CB 0.468 31.692 31.700 -0.794 0.000 1.150 325 F N 0.397 120.367 119.950 0.032 0.000 2.611 325 F HA 0.386 4.914 4.527 0.001 0.000 0.324 325 F C 0.913 176.732 175.800 0.031 0.000 1.061 325 F CA -1.297 56.722 58.000 0.033 0.000 0.954 325 F CB 0.507 39.525 39.000 0.029 0.000 1.301 325 F HN -0.283 nan 8.300 nan 0.000 0.482 326 Q N -0.461 119.493 119.800 0.258 0.000 2.540 326 Q HA 0.287 4.627 4.340 0.001 0.000 0.256 326 Q C -0.542 175.546 176.000 0.145 0.000 1.084 326 Q CA -0.143 55.752 55.803 0.153 0.000 0.956 326 Q CB -0.044 28.767 28.738 0.123 0.000 1.303 326 Q HN 0.581 nan 8.270 nan 0.000 0.509 327 T N 1.584 116.202 114.554 0.106 0.000 2.909 327 T HA 0.585 4.935 4.350 0.001 0.000 0.289 327 T C -0.556 174.214 174.700 0.117 0.000 1.005 327 T CA -0.546 61.615 62.100 0.101 0.000 1.084 327 T CB 0.394 69.304 68.868 0.070 0.000 0.975 327 T HN 0.756 nan 8.240 nan 0.000 0.509 328 R N -0.188 120.407 120.500 0.159 0.000 2.753 328 R HA 0.521 4.861 4.340 0.001 0.000 0.272 328 R C -0.952 175.477 176.300 0.215 0.000 1.034 328 R CA -1.046 55.148 56.100 0.157 0.000 0.869 328 R CB 0.414 30.798 30.300 0.140 0.000 1.264 328 R HN 0.604 nan 8.270 nan 0.000 0.481 329 S N 0.694 116.452 115.700 0.097 0.000 2.632 329 S HA 0.179 4.649 4.470 0.001 0.000 0.267 329 S C 0.164 174.621 174.600 -0.239 0.000 1.276 329 S CA -0.864 57.358 58.200 0.038 0.000 0.998 329 S CB 0.708 63.911 63.200 0.004 0.000 0.953 329 S HN 0.648 nan 8.310 nan 0.000 0.547 330 N N 2.131 120.515 118.700 -0.527 0.000 2.315 330 N HA 0.063 4.804 4.740 0.001 0.000 0.270 330 N C -1.699 173.533 175.510 -0.464 0.000 1.329 330 N CA -1.500 50.970 53.050 -0.966 0.000 0.860 330 N CB 0.518 38.676 38.487 -0.549 0.000 1.095 330 N HN 0.366 nan 8.380 nan 0.000 0.487 331 P HA 0.007 nan 4.420 nan 0.000 0.225 331 P C 0.257 177.438 177.300 -0.198 0.000 1.156 331 P CA 1.030 64.029 63.100 -0.167 0.000 0.787 331 P CB 0.050 31.718 31.700 -0.053 0.000 0.802 332 I N -4.941 115.397 120.570 -0.387 0.000 2.925 332 I HA 0.393 4.564 4.170 0.001 0.000 0.296 332 I C -2.030 173.566 176.117 -0.869 0.000 1.413 332 I CA -2.592 58.240 61.300 -0.780 0.000 0.932 332 I CB 1.563 38.865 38.000 -1.164 0.000 1.873 332 I HN -0.263 nan 8.210 nan 0.000 0.619 333 P HA -0.172 nan 4.420 nan 0.000 0.221 333 P C 1.504 178.710 177.300 -0.156 0.000 1.145 333 P CA 1.493 64.449 63.100 -0.241 0.000 0.795 333 P CB -0.195 31.446 31.700 -0.099 0.000 0.775 334 W N -0.094 121.223 121.300 0.029 0.000 2.421 334 W HA -0.049 4.611 4.660 0.001 0.000 0.270 334 W C 1.691 178.302 176.519 0.153 0.000 1.233 334 W CA -0.115 57.275 57.345 0.075 0.000 1.226 334 W CB -1.765 27.755 29.460 0.100 0.000 1.121 334 W HN -0.099 nan 8.180 nan 0.000 0.579 335 I N 2.285 122.783 120.570 -0.119 0.000 2.850 335 I HA -0.275 3.896 4.170 0.001 0.000 0.266 335 I C 1.768 177.946 176.117 0.101 0.000 1.257 335 I CA 1.062 62.395 61.300 0.055 0.000 1.465 335 I CB -0.277 37.519 38.000 -0.340 0.000 1.091 335 I HN -0.081 nan 8.210 nan 0.000 0.467 336 N N 0.210 118.928 118.700 0.030 0.000 2.331 336 N HA -0.105 4.636 4.740 0.001 0.000 0.180 336 N C 1.634 177.084 175.510 -0.101 0.000 1.019 336 N CA 1.419 54.465 53.050 -0.006 0.000 0.881 336 N CB -0.262 38.221 38.487 -0.006 0.000 0.972 336 N HN 0.319 nan 8.380 nan 0.000 0.435 337 T N -0.164 114.292 114.554 -0.163 0.000 2.759 337 T HA -0.133 4.218 4.350 0.001 0.000 0.269 337 T C 1.383 175.624 174.700 -0.765 0.000 1.042 337 T CA 1.191 63.009 62.100 -0.469 0.000 1.140 337 T CB -0.201 68.290 68.868 -0.627 0.000 0.864 337 T HN 0.430 nan 8.240 nan 0.000 0.455 338 W N 0.206 121.300 121.300 -0.344 0.000 2.630 338 W HA 0.383 5.043 4.660 0.001 0.000 0.271 338 W C 0.158 176.337 176.519 -0.566 0.000 1.244 338 W CA -0.813 56.115 57.345 -0.696 0.000 1.353 338 W CB -0.427 28.028 29.460 -1.674 0.000 1.080 338 W HN 0.030 nan 8.180 nan 0.000 0.594 339 L N 0.893 122.019 121.223 -0.163 0.000 2.453 339 L HA 0.124 4.464 4.340 0.001 0.000 0.272 339 L C 0.989 177.823 176.870 -0.059 0.000 1.182 339 L CA -0.481 54.343 54.840 -0.026 0.000 0.858 339 L CB -0.468 41.675 42.059 0.140 0.000 1.120 339 L HN -0.127 nan 8.230 nan 0.000 0.474 340 V N 0.000 119.883 119.914 -0.052 0.000 2.409 340 V HA 0.000 4.120 4.120 0.001 0.000 0.244 340 V CA 0.000 62.248 62.300 -0.086 0.000 1.235 340 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 340 V HN 0.000 nan 8.190 nan 0.000 0.556