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 1rsv_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 IRLIARDAAL 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 0.000 177.516 177.584 -0.113 0.000 1.274 1 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 1 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 2 Y N 1.726 121.837 120.300 -0.315 0.000 2.346 2 Y HA 0.578 5.131 4.550 0.005 0.000 0.330 2 Y C 0.283 176.057 175.900 -0.210 0.000 1.178 2 Y CA 1.175 59.007 58.100 -0.446 0.000 1.331 2 Y CB 0.962 38.959 38.460 -0.772 0.000 1.253 2 Y HN 0.162 nan 8.280 nan 0.000 0.529 3 T N 3.754 117.578 114.554 -1.217 0.000 2.921 3 T HA 0.200 4.553 4.350 0.005 0.000 0.297 3 T C 0.635 174.832 174.700 -0.838 0.000 1.013 3 T CA -0.028 61.623 62.100 -0.749 0.000 0.990 3 T CB 0.825 69.489 68.868 -0.340 0.000 1.023 3 T HN 0.826 nan 8.240 nan 0.000 0.447 4 T N 1.829 116.203 114.554 -0.300 0.000 3.072 4 T HA 0.173 4.526 4.350 0.005 0.000 0.266 4 T C 0.243 174.980 174.700 0.062 0.000 1.127 4 T CA 0.456 62.538 62.100 -0.031 0.000 1.107 4 T CB -0.284 68.643 68.868 0.098 0.000 0.910 4 T HN 0.471 nan 8.240 nan 0.000 0.513 5 F N 2.699 122.550 119.950 -0.164 0.000 3.358 5 F HA 0.338 4.869 4.527 0.006 0.000 0.396 5 F C -0.229 175.499 175.800 -0.121 0.000 1.225 5 F CA -1.302 56.629 58.000 -0.116 0.000 1.280 5 F CB 0.831 39.788 39.000 -0.071 0.000 2.012 5 F HN 0.137 nan 8.300 nan 0.000 0.685 6 S N 3.215 118.689 115.700 -0.375 0.000 2.515 6 S HA 0.047 4.520 4.470 0.005 0.000 0.285 6 S C 0.843 175.278 174.600 -0.275 0.000 1.265 6 S CA -0.487 57.541 58.200 -0.287 0.000 1.079 6 S CB 1.247 64.284 63.200 -0.272 0.000 0.877 6 S HN 0.716 nan 8.310 nan 0.000 0.493 7 Q N 1.814 121.557 119.800 -0.096 0.000 2.435 7 Q HA 0.009 4.352 4.340 0.005 0.000 0.207 7 Q C 0.140 176.115 176.000 -0.042 0.000 0.956 7 Q CA 0.532 56.323 55.803 -0.019 0.000 0.917 7 Q CB -0.140 28.619 28.738 0.035 0.000 0.997 7 Q HN 0.751 nan 8.270 nan 0.000 0.497 8 T N 2.109 116.618 114.554 -0.075 0.000 2.851 8 T HA 0.102 4.455 4.350 0.005 0.000 0.298 8 T C 0.156 174.814 174.700 -0.071 0.000 0.977 8 T CA -0.147 61.919 62.100 -0.056 0.000 1.126 8 T CB 1.091 69.927 68.868 -0.052 0.000 0.916 8 T HN 0.045 nan 8.240 nan 0.000 0.529 9 K N 4.311 124.685 120.400 -0.044 0.000 2.379 9 K HA 0.114 4.437 4.320 0.005 0.000 0.284 9 K C 0.031 176.603 176.600 -0.048 0.000 1.044 9 K CA -0.515 55.745 56.287 -0.045 0.000 0.974 9 K CB 0.231 32.719 32.500 -0.021 0.000 0.962 9 K HN 0.754 nan 8.250 nan 0.000 0.474 10 N N 2.548 121.211 118.700 -0.062 0.000 2.229 10 N HA 0.079 4.821 4.740 0.005 0.000 0.298 10 N C -1.562 173.921 175.510 -0.046 0.000 1.114 10 N CA -0.811 52.209 53.050 -0.050 0.000 0.776 10 N CB 1.672 40.126 38.487 -0.056 0.000 1.501 10 N HN 0.452 nan 8.380 nan 0.000 0.474 11 D N 0.781 121.161 120.400 -0.033 0.000 2.352 11 D HA 0.084 4.727 4.640 0.005 0.000 0.245 11 D C 0.552 176.830 176.300 -0.037 0.000 1.224 11 D CA 0.129 54.109 54.000 -0.033 0.000 0.879 11 D CB 0.744 41.530 40.800 -0.024 0.000 1.057 11 D HN 0.458 nan 8.370 nan 0.000 0.491 12 Q N 2.607 122.378 119.800 -0.049 0.000 2.369 12 Q HA -0.023 4.320 4.340 0.005 0.000 0.206 12 Q C 1.685 177.656 176.000 -0.049 0.000 0.963 12 Q CA 0.633 56.405 55.803 -0.053 0.000 0.894 12 Q CB 0.392 29.088 28.738 -0.071 0.000 0.965 12 Q HN 0.610 nan 8.270 nan 0.000 0.475 13 L N -0.025 121.167 121.223 -0.052 0.000 2.395 13 L HA -0.079 4.264 4.340 0.005 0.000 0.218 13 L C 1.494 178.325 176.870 -0.066 0.000 1.130 13 L CA 0.922 55.720 54.840 -0.069 0.000 0.826 13 L CB 0.027 42.047 42.059 -0.065 0.000 0.941 13 L HN 0.028 nan 8.230 nan 0.000 0.451 14 K N -0.683 119.696 120.400 -0.035 0.000 2.373 14 K HA 0.140 4.463 4.320 0.005 0.000 0.202 14 K C 0.141 176.749 176.600 0.012 0.000 1.025 14 K CA -0.173 56.106 56.287 -0.014 0.000 1.115 14 K CB 0.569 33.065 32.500 -0.007 0.000 0.858 14 K HN 0.109 nan 8.250 nan 0.000 0.525 15 E N 1.650 121.857 120.200 0.012 0.000 2.314 15 E HA 0.223 4.576 4.350 0.005 0.000 0.262 15 E C -2.389 174.257 176.600 0.077 0.000 1.093 15 E CA -2.079 54.347 56.400 0.043 0.000 0.908 15 E CB 0.665 30.381 29.700 0.028 0.000 1.091 15 E HN -0.029 nan 8.360 nan 0.000 0.425 16 P HA 0.176 nan 4.420 nan 0.000 0.276 16 P C 0.729 178.104 177.300 0.125 0.000 1.252 16 P CA -0.191 63.011 63.100 0.171 0.000 0.802 16 P CB 0.824 32.654 31.700 0.217 0.000 1.035 17 M N -0.136 119.542 119.600 0.130 0.000 2.108 17 M HA -0.111 4.372 4.480 0.005 0.000 0.261 17 M C 0.253 176.296 176.300 -0.429 0.000 1.066 17 M CA 2.273 57.484 55.300 -0.149 0.000 1.107 17 M CB -0.366 32.123 32.600 -0.185 0.000 1.356 17 M HN 0.281 nan 8.290 nan 0.000 0.406 18 F N -2.611 117.384 119.950 0.075 0.000 2.611 18 F HA 0.351 4.880 4.527 0.004 0.000 0.324 18 F C 0.117 175.953 175.800 0.061 0.000 1.061 18 F CA -0.989 56.956 58.000 -0.092 0.000 0.954 18 F CB 1.039 39.842 39.000 -0.327 0.000 1.301 18 F HN 0.011 nan 8.300 nan 0.000 0.482 19 F N -1.093 119.066 119.950 0.348 0.000 2.748 19 F HA -0.200 4.329 4.527 0.004 0.000 0.370 19 F C 1.169 177.149 175.800 0.300 0.000 0.620 19 F CA 0.450 58.618 58.000 0.280 0.000 1.233 19 F CB -1.896 37.158 39.000 0.090 0.000 1.708 19 F HN 0.606 nan 8.300 nan 0.000 0.298 20 G N -0.436 108.559 108.800 0.324 0.000 2.494 20 G HA2 0.360 4.323 3.960 0.005 0.000 0.270 20 G HA3 0.360 4.323 3.960 0.005 0.000 0.270 20 G C -0.156 174.866 174.900 0.202 0.000 1.423 20 G CA 0.037 45.277 45.100 0.233 0.000 1.055 20 G HN 0.393 nan 8.290 nan 0.000 0.536 21 Q N 0.224 120.089 119.800 0.109 0.000 2.332 21 Q HA 0.218 4.561 4.340 0.005 0.000 0.263 21 Q C -2.275 173.732 176.000 0.012 0.000 0.979 21 Q CA -1.221 54.610 55.803 0.046 0.000 0.885 21 Q CB 0.711 29.442 28.738 -0.012 0.000 1.218 21 Q HN 0.071 nan 8.270 nan 0.000 0.405 22 P HA -0.084 nan 4.420 nan 0.000 0.266 22 P C -0.926 176.303 177.300 -0.119 0.000 1.195 22 P CA -0.078 62.986 63.100 -0.059 0.000 0.768 22 P CB 0.490 32.049 31.700 -0.235 0.000 0.838 23 V N 3.553 123.417 119.914 -0.083 0.000 2.673 23 V HA -0.075 4.048 4.120 0.005 0.000 0.303 23 V C 1.453 177.408 176.094 -0.232 0.000 1.046 23 V CA 0.672 62.896 62.300 -0.126 0.000 1.126 23 V CB 0.177 31.955 31.823 -0.074 0.000 0.934 23 V HN 0.708 nan 8.190 nan 0.000 0.487 24 N N 4.217 122.700 118.700 -0.362 0.000 2.531 24 N HA 0.051 4.794 4.740 0.005 0.000 0.223 24 N C 0.198 175.491 175.510 -0.362 0.000 1.023 24 N CA 0.070 52.664 53.050 -0.760 0.000 1.124 24 N CB -0.391 37.304 38.487 -1.319 0.000 1.427 24 N HN 0.360 nan 8.380 nan 0.000 0.558 25 V N 0.947 120.737 119.914 -0.206 0.000 2.614 25 V HA 0.529 4.652 4.120 0.005 0.000 0.291 25 V C 0.164 176.221 176.094 -0.060 0.000 1.049 25 V CA -0.790 61.530 62.300 0.032 0.000 1.038 25 V CB 0.636 32.475 31.823 0.027 0.000 0.980 25 V HN 0.595 nan 8.190 nan 0.000 0.481 26 A N 6.941 129.735 122.820 -0.043 0.000 2.366 26 A HA 0.670 4.993 4.320 0.005 0.000 0.322 26 A C 0.255 177.620 177.584 -0.364 0.000 1.397 26 A CA -0.635 51.281 52.037 -0.203 0.000 0.984 26 A CB -0.035 18.960 19.000 -0.008 0.000 1.149 26 A HN 0.929 nan 8.150 nan 0.000 0.540 27 R N 1.172 121.326 120.500 -0.576 0.000 2.686 27 R HA 0.650 4.993 4.340 0.005 0.000 0.286 27 R C -1.520 174.332 176.300 -0.747 0.000 0.969 27 R CA -0.726 55.100 56.100 -0.457 0.000 0.898 27 R CB 0.899 31.086 30.300 -0.187 0.000 1.183 27 R HN 0.438 nan 8.270 nan 0.000 0.456 28 Y N 0.591 120.906 120.300 0.025 0.000 2.706 28 Y HA 0.125 4.678 4.550 0.006 0.000 0.255 28 Y C 0.605 176.516 175.900 0.018 0.000 1.163 28 Y CA -0.663 57.454 58.100 0.028 0.000 1.174 28 Y CB 0.544 39.024 38.460 0.033 0.000 1.200 28 Y HN 0.753 nan 8.280 nan 0.000 0.544 29 D N 0.163 120.608 120.400 0.075 0.000 2.347 29 D HA -0.053 4.590 4.640 0.005 0.000 0.213 29 D C 0.332 176.651 176.300 0.031 0.000 0.985 29 D CA 0.485 54.517 54.000 0.054 0.000 0.879 29 D CB 0.267 41.084 40.800 0.028 0.000 0.919 29 D HN 0.573 nan 8.370 nan 0.000 0.526 30 Q N -0.620 119.191 119.800 0.018 0.000 2.534 30 Q HA 0.424 4.767 4.340 0.005 0.000 0.290 30 Q C -1.569 174.434 176.000 0.006 0.000 0.991 30 Q CA -1.073 54.733 55.803 0.005 0.000 0.783 30 Q CB 1.640 30.369 28.738 -0.015 0.000 1.470 30 Q HN 0.005 nan 8.270 nan 0.000 0.406 31 Q N 0.324 120.124 119.800 -0.000 0.000 2.426 31 Q HA 0.315 4.658 4.340 0.005 0.000 0.278 31 Q C -0.744 175.226 176.000 -0.050 0.000 1.007 31 Q CA -0.862 54.947 55.803 0.010 0.000 0.850 31 Q CB 2.043 30.825 28.738 0.074 0.000 1.427 31 Q HN 0.840 nan 8.270 nan 0.000 0.391 32 K N 0.670 121.009 120.400 -0.102 0.000 2.031 32 K HA -0.002 4.321 4.320 0.005 0.000 0.205 32 K C -0.438 175.888 176.600 -0.457 0.000 1.049 32 K CA 1.328 57.415 56.287 -0.333 0.000 0.939 32 K CB 0.316 32.536 32.500 -0.466 0.000 0.717 32 K HN 0.527 nan 8.250 nan 0.000 0.438 33 Y N 1.171 121.529 120.300 0.096 0.000 2.363 33 Y HA 0.098 4.650 4.550 0.004 0.000 0.325 33 Y C -0.005 175.886 175.900 -0.016 0.000 0.984 33 Y CA -1.594 56.527 58.100 0.035 0.000 1.248 33 Y CB 1.446 39.953 38.460 0.078 0.000 1.116 33 Y HN 0.179 nan 8.280 nan 0.000 0.470 34 D N 0.822 121.254 120.400 0.053 0.000 2.310 34 D HA -0.185 4.458 4.640 0.005 0.000 0.212 34 D C 1.734 177.959 176.300 -0.124 0.000 0.965 34 D CA 0.903 54.897 54.000 -0.011 0.000 0.879 34 D CB 0.097 40.887 40.800 -0.017 0.000 0.921 34 D HN 0.510 nan 8.370 nan 0.000 0.510 35 I N -0.352 120.054 120.570 -0.274 0.000 2.361 35 I HA -0.165 4.008 4.170 0.005 0.000 0.251 35 I C 1.498 177.281 176.117 -0.557 0.000 1.133 35 I CA 1.016 62.007 61.300 -0.514 0.000 1.413 35 I CB -0.424 37.086 38.000 -0.816 0.000 1.073 35 I HN -0.140 nan 8.210 nan 0.000 0.424 36 F N 0.777 120.634 119.950 -0.155 0.000 2.186 36 F HA -0.118 4.412 4.527 0.004 0.000 0.299 36 F C 2.513 178.224 175.800 -0.149 0.000 1.090 36 F CA 1.463 59.339 58.000 -0.207 0.000 1.307 36 F CB -1.086 37.904 39.000 -0.017 0.000 1.019 36 F HN 0.166 nan 8.300 nan 0.000 0.489 37 E N 1.054 121.307 120.200 0.087 0.000 2.072 37 E HA -0.165 4.188 4.350 0.005 0.000 0.191 37 E C 1.927 178.509 176.600 -0.029 0.000 0.985 37 E CA 1.531 57.979 56.400 0.080 0.000 0.801 37 E CB -0.246 29.508 29.700 0.091 0.000 0.750 37 E HN 0.258 nan 8.360 nan 0.000 0.452 38 K N -0.062 120.272 120.400 -0.110 0.000 2.063 38 K HA -0.095 4.228 4.320 0.005 0.000 0.208 38 K C 2.248 178.714 176.600 -0.224 0.000 1.048 38 K CA 1.476 57.669 56.287 -0.158 0.000 0.928 38 K CB -0.233 32.153 32.500 -0.189 0.000 0.713 38 K HN 0.196 nan 8.250 nan 0.000 0.442 39 L N 0.616 121.616 121.223 -0.373 0.000 2.056 39 L HA -0.175 4.168 4.340 0.005 0.000 0.207 39 L C 2.291 178.999 176.870 -0.270 0.000 1.078 39 L CA 1.044 55.527 54.840 -0.595 0.000 0.749 39 L CB -0.376 40.792 42.059 -1.486 0.000 0.901 39 L HN 0.159 nan 8.230 nan 0.000 0.433 40 I N -0.217 120.342 120.570 -0.018 0.000 2.226 40 I HA -0.280 3.893 4.170 0.005 0.000 0.245 40 I C 2.418 178.603 176.117 0.114 0.000 1.100 40 I CA 1.375 62.843 61.300 0.281 0.000 1.374 40 I CB -0.261 37.877 38.000 0.231 0.000 1.057 40 I HN 0.255 nan 8.210 nan 0.000 0.413 41 E N 0.553 120.752 120.200 -0.002 0.000 2.077 41 E HA -0.276 4.077 4.350 0.005 0.000 0.193 41 E C 2.108 178.648 176.600 -0.100 0.000 0.989 41 E CA 1.201 57.574 56.400 -0.044 0.000 0.800 41 E CB -0.028 29.637 29.700 -0.059 0.000 0.746 41 E HN 0.290 nan 8.360 nan 0.000 0.452 42 K N 0.703 120.995 120.400 -0.181 0.000 2.031 42 K HA -0.197 4.126 4.320 0.005 0.000 0.205 42 K C 2.227 178.520 176.600 -0.510 0.000 1.049 42 K CA 1.175 57.203 56.287 -0.432 0.000 0.939 42 K CB 0.046 32.276 32.500 -0.450 0.000 0.717 42 K HN -0.112 nan 8.250 nan 0.000 0.438 43 Q N 0.831 120.571 119.800 -0.099 0.000 2.030 43 Q HA -0.135 4.208 4.340 0.005 0.000 0.204 43 Q C 1.841 177.977 176.000 0.227 0.000 0.986 43 Q CA 1.846 57.761 55.803 0.187 0.000 0.843 43 Q CB -0.378 28.669 28.738 0.515 0.000 0.904 43 Q HN 0.364 nan 8.270 nan 0.000 0.420 44 L N 0.194 121.523 121.223 0.177 0.000 2.013 44 L HA -0.246 4.097 4.340 0.005 0.000 0.212 44 L C 2.515 179.495 176.870 0.183 0.000 1.073 44 L CA 1.763 56.706 54.840 0.172 0.000 0.753 44 L CB -0.948 41.150 42.059 0.064 0.000 0.890 44 L HN 0.428 nan 8.230 nan 0.000 0.432 45 S N -0.728 115.015 115.700 0.072 0.000 2.447 45 S HA -0.115 4.358 4.470 0.005 0.000 0.233 45 S C 1.531 176.339 174.600 0.347 0.000 1.006 45 S CA 0.701 58.971 58.200 0.116 0.000 0.957 45 S CB -0.365 62.831 63.200 -0.007 0.000 0.773 45 S HN 0.290 nan 8.310 nan 0.000 0.507 46 F N 1.176 121.275 119.950 0.248 0.000 2.765 46 F HA 0.445 4.975 4.527 0.005 0.000 0.302 46 F C 0.549 176.584 175.800 0.393 0.000 1.111 46 F CA -2.606 55.561 58.000 0.278 0.000 1.359 46 F CB -1.339 37.823 39.000 0.271 0.000 1.097 46 F HN 0.196 nan 8.300 nan 0.000 0.577 47 F N 3.741 123.929 119.950 0.397 0.000 2.604 47 F HA 0.048 4.578 4.527 0.005 0.000 0.393 47 F C 0.210 176.211 175.800 0.335 0.000 1.043 47 F CA -0.377 57.799 58.000 0.293 0.000 1.227 47 F CB 0.246 39.363 39.000 0.196 0.000 1.016 47 F HN 0.121 nan 8.300 nan 0.000 0.556 48 W N 5.925 126.861 121.300 -0.608 0.000 3.083 48 W HA 0.579 5.242 4.660 0.005 0.000 0.333 48 W C -1.841 174.284 176.519 -0.657 0.000 1.217 48 W CA -1.360 55.724 57.345 -0.436 0.000 1.170 48 W CB 1.136 30.481 29.460 -0.191 0.000 1.437 48 W HN 0.554 nan 8.180 nan 0.000 0.557 49 R N 2.829 123.230 120.500 -0.165 0.000 2.409 49 R HA 0.428 4.771 4.340 0.005 0.000 0.313 49 R C -2.007 174.280 176.300 -0.023 0.000 0.953 49 R CA -1.538 54.409 56.100 -0.256 0.000 0.849 49 R CB 1.702 31.941 30.300 -0.102 0.000 1.171 49 R HN 0.007 nan 8.270 nan 0.000 0.458 50 P HA -0.184 nan 4.420 nan 0.000 0.213 50 P C 0.263 177.443 177.300 -0.200 0.000 1.170 50 P CA 1.347 64.466 63.100 0.032 0.000 0.902 50 P CB 0.290 31.908 31.700 -0.136 0.000 0.789 51 E N -0.573 119.358 120.200 -0.448 0.000 2.233 51 E HA -0.235 4.118 4.350 0.005 0.000 0.199 51 E C 1.971 178.416 176.600 -0.258 0.000 1.004 51 E CA 1.208 57.195 56.400 -0.687 0.000 0.819 51 E CB -0.550 28.950 29.700 -0.333 0.000 0.738 51 E HN 0.435 nan 8.360 nan 0.000 0.478 52 E N 0.072 120.217 120.200 -0.092 0.000 2.268 52 E HA -0.086 4.267 4.350 0.005 0.000 0.195 52 E C -0.214 176.427 176.600 0.068 0.000 0.995 52 E CA 0.170 56.578 56.400 0.014 0.000 0.836 52 E CB 0.341 30.067 29.700 0.042 0.000 0.763 52 E HN -0.031 nan 8.360 nan 0.000 0.491 53 V N 2.592 122.568 119.914 0.104 0.000 2.529 53 V HA -0.052 4.071 4.120 0.005 0.000 0.292 53 V C 0.127 176.340 176.094 0.198 0.000 1.028 53 V CA -0.015 62.373 62.300 0.147 0.000 1.074 53 V CB 0.936 32.860 31.823 0.168 0.000 0.958 53 V HN 0.175 nan 8.190 nan 0.000 0.481 54 D N 4.236 124.706 120.400 0.117 0.000 2.343 54 D HA 0.229 4.872 4.640 0.005 0.000 0.255 54 D C 0.497 176.836 176.300 0.065 0.000 1.187 54 D CA -0.088 53.970 54.000 0.096 0.000 0.875 54 D CB 1.420 42.256 40.800 0.059 0.000 1.136 54 D HN 0.381 nan 8.370 nan 0.000 0.469 55 V N 1.157 121.090 119.914 0.031 0.000 3.166 55 V HA 0.097 4.220 4.120 0.005 0.000 0.332 55 V C 1.713 177.780 176.094 -0.046 0.000 1.434 55 V CA 0.317 62.592 62.300 -0.042 0.000 1.121 55 V CB -0.437 31.291 31.823 -0.159 0.000 1.062 55 V HN 0.472 nan 8.190 nan 0.000 0.489 56 S N 1.224 116.918 115.700 -0.009 0.000 2.407 56 S HA -0.290 4.183 4.470 0.005 0.000 0.235 56 S C 1.915 176.508 174.600 -0.012 0.000 1.036 56 S CA 2.063 60.260 58.200 -0.006 0.000 1.013 56 S CB -0.535 62.672 63.200 0.013 0.000 0.820 56 S HN 0.698 nan 8.310 nan 0.000 0.476 57 R N 0.750 121.243 120.500 -0.011 0.000 2.280 57 R HA 0.093 4.436 4.340 0.005 0.000 0.195 57 R C 0.990 177.274 176.300 -0.026 0.000 0.935 57 R CA 0.586 56.679 56.100 -0.012 0.000 1.033 57 R CB -0.172 30.125 30.300 -0.004 0.000 0.964 57 R HN 0.295 nan 8.270 nan 0.000 0.489 58 D N 0.518 120.891 120.400 -0.044 0.000 2.190 58 D HA -0.188 4.455 4.640 0.005 0.000 0.200 58 D C 1.791 178.056 176.300 -0.058 0.000 0.992 58 D CA 1.054 55.008 54.000 -0.076 0.000 0.854 58 D CB 0.049 40.784 40.800 -0.109 0.000 0.936 58 D HN 0.151 nan 8.370 nan 0.000 0.462 59 R N 0.086 120.565 120.500 -0.035 0.000 2.066 59 R HA -0.069 4.274 4.340 0.005 0.000 0.232 59 R C 2.240 178.558 176.300 0.029 0.000 1.131 59 R CA 0.803 56.910 56.100 0.011 0.000 0.955 59 R CB -0.217 30.083 30.300 -0.001 0.000 0.851 59 R HN 0.202 nan 8.270 nan 0.000 0.432 60 I N 1.203 121.774 120.570 0.001 0.000 2.076 60 I HA -0.335 3.838 4.170 0.005 0.000 0.237 60 I C 1.734 177.840 176.117 -0.019 0.000 1.059 60 I CA 1.711 63.007 61.300 -0.007 0.000 1.317 60 I CB -0.528 37.466 38.000 -0.009 0.000 1.037 60 I HN 0.237 nan 8.210 nan 0.000 0.398 61 D N 0.262 120.646 120.400 -0.026 0.000 2.127 61 D HA -0.286 4.357 4.640 0.005 0.000 0.190 61 D C 1.930 178.189 176.300 -0.068 0.000 1.000 61 D CA 1.644 55.617 54.000 -0.046 0.000 0.839 61 D CB -0.840 39.926 40.800 -0.058 0.000 0.955 61 D HN 0.362 nan 8.370 nan 0.000 0.446 62 Y N 1.739 121.912 120.300 -0.212 0.000 2.114 62 Y HA -0.317 4.236 4.550 0.005 0.000 0.282 62 Y C 2.543 178.348 175.900 -0.157 0.000 1.165 62 Y CA 2.578 60.521 58.100 -0.262 0.000 1.148 62 Y CB -0.436 37.839 38.460 -0.310 0.000 0.972 62 Y HN 0.144 nan 8.280 nan 0.000 0.504 63 Q N -0.281 119.445 119.800 -0.123 0.000 2.124 63 Q HA -0.136 4.207 4.340 0.005 0.000 0.202 63 Q C 2.054 177.948 176.000 -0.178 0.000 0.977 63 Q CA 1.570 57.278 55.803 -0.158 0.000 0.850 63 Q CB -0.654 28.058 28.738 -0.042 0.000 0.901 63 Q HN 0.408 nan 8.270 nan 0.000 0.429 64 A N 0.972 123.711 122.820 -0.134 0.000 2.239 64 A HA 0.187 4.510 4.320 0.005 0.000 0.209 64 A C 0.746 178.254 177.584 -0.128 0.000 1.171 64 A CA -0.085 51.890 52.037 -0.104 0.000 0.768 64 A CB -0.393 18.567 19.000 -0.067 0.000 0.790 64 A HN 0.354 nan 8.150 nan 0.000 0.478 65 L N 0.731 121.829 121.223 -0.209 0.000 2.397 65 L HA 0.241 4.584 4.340 0.005 0.000 0.271 65 L C -2.235 174.524 176.870 -0.186 0.000 1.148 65 L CA -2.009 52.708 54.840 -0.205 0.000 0.825 65 L CB 0.184 42.061 42.059 -0.304 0.000 1.117 65 L HN 0.002 nan 8.230 nan 0.000 0.456 66 P HA -0.000 nan 4.420 nan 0.000 0.266 66 P C 0.319 177.526 177.300 -0.155 0.000 1.195 66 P CA -0.020 63.006 63.100 -0.124 0.000 0.768 66 P CB 0.741 32.340 31.700 -0.169 0.000 0.838 67 E N 1.963 122.144 120.200 -0.032 0.000 2.147 67 E HA -0.271 4.082 4.350 0.005 0.000 0.199 67 E C 1.615 178.234 176.600 0.032 0.000 1.005 67 E CA 2.017 58.410 56.400 -0.011 0.000 0.810 67 E CB -0.589 29.123 29.700 0.021 0.000 0.736 67 E HN 0.681 nan 8.360 nan 0.000 0.460 68 H N -1.778 117.306 119.070 0.023 0.000 2.470 68 H HA 0.180 4.739 4.556 0.005 0.000 0.289 68 H C 1.772 177.200 175.328 0.166 0.000 1.033 68 H CA 1.032 57.123 56.048 0.072 0.000 1.331 68 H CB -0.120 29.667 29.762 0.041 0.000 1.414 68 H HN 0.169 nan 8.280 nan 0.000 0.545 69 E N 1.244 121.196 120.200 -0.414 0.000 2.107 69 E HA -0.103 4.250 4.350 0.005 0.000 0.191 69 E C 1.888 178.594 176.600 0.178 0.000 0.982 69 E CA 0.634 57.008 56.400 -0.044 0.000 0.809 69 E CB 0.076 29.727 29.700 -0.082 0.000 0.756 69 E HN 0.504 nan 8.360 nan 0.000 0.459 70 K N 0.230 120.636 120.400 0.011 0.000 2.032 70 K HA -0.207 4.116 4.320 0.005 0.000 0.209 70 K C 2.284 179.031 176.600 0.244 0.000 1.048 70 K CA 1.292 57.599 56.287 0.034 0.000 0.927 70 K CB -0.350 32.028 32.500 -0.204 0.000 0.712 70 K HN 0.308 nan 8.250 nan 0.000 0.441 71 H N 0.978 120.098 119.070 0.084 0.000 2.353 71 H HA -0.073 4.486 4.556 0.005 0.000 0.300 71 H C 2.069 177.434 175.328 0.061 0.000 1.090 71 H CA 1.450 57.528 56.048 0.049 0.000 1.327 71 H CB 0.052 29.791 29.762 -0.038 0.000 1.383 71 H HN 0.128 nan 8.280 nan 0.000 0.508 72 I N 0.018 120.650 120.570 0.103 0.000 2.142 72 I HA -0.286 3.887 4.170 0.005 0.000 0.240 72 I C 2.502 178.702 176.117 0.139 0.000 1.078 72 I CA 1.229 62.571 61.300 0.071 0.000 1.343 72 I CB -0.516 37.660 38.000 0.293 0.000 1.046 72 I HN 0.150 nan 8.210 nan 0.000 0.405 73 F N 1.259 121.275 119.950 0.110 0.000 2.063 73 F HA -0.319 4.211 4.527 0.005 0.000 0.298 73 F C 2.272 178.013 175.800 -0.098 0.000 1.109 73 F CA 1.942 59.858 58.000 -0.141 0.000 1.212 73 F CB -0.312 38.445 39.000 -0.405 0.000 0.973 73 F HN -0.048 nan 8.300 nan 0.000 0.480 74 I N -0.396 120.191 120.570 0.028 0.000 2.286 74 I HA -0.236 3.937 4.170 0.005 0.000 0.245 74 I C 2.438 178.477 176.117 -0.130 0.000 1.104 74 I CA 1.500 62.750 61.300 -0.084 0.000 1.397 74 I CB -0.641 37.420 38.000 0.102 0.000 1.072 74 I HN 0.095 nan 8.210 nan 0.000 0.417 75 S N 0.590 116.230 115.700 -0.100 0.000 2.359 75 S HA -0.251 4.222 4.470 0.005 0.000 0.224 75 S C 1.853 176.557 174.600 0.174 0.000 1.035 75 S CA 1.832 60.075 58.200 0.073 0.000 1.018 75 S CB -0.720 62.417 63.200 -0.104 0.000 0.876 75 S HN 0.571 nan 8.310 nan 0.000 0.448 76 N N 1.406 120.136 118.700 0.051 0.000 2.043 76 N HA -0.101 4.642 4.740 0.005 0.000 0.193 76 N C 1.696 177.078 175.510 -0.215 0.000 1.037 76 N CA 1.078 54.109 53.050 -0.030 0.000 0.851 76 N CB -0.589 37.859 38.487 -0.066 0.000 1.027 76 N HN 0.216 nan 8.380 nan 0.000 0.422 77 L N 1.323 122.293 121.223 -0.422 0.000 2.042 77 L HA -0.094 4.249 4.340 0.005 0.000 0.210 77 L C 1.789 178.405 176.870 -0.423 0.000 1.076 77 L CA 1.809 56.340 54.840 -0.516 0.000 0.749 77 L CB -0.939 40.750 42.059 -0.617 0.000 0.893 77 L HN 0.192 nan 8.230 nan 0.000 0.432 78 K N -1.929 118.314 120.400 -0.261 0.000 2.147 78 K HA -0.241 4.082 4.320 0.005 0.000 0.205 78 K C 2.112 178.619 176.600 -0.155 0.000 1.049 78 K CA 1.670 57.849 56.287 -0.179 0.000 0.936 78 K CB -0.391 32.071 32.500 -0.064 0.000 0.722 78 K HN 0.345 nan 8.250 nan 0.000 0.446 79 Y N 2.306 122.415 120.300 -0.319 0.000 2.200 79 Y HA -0.198 4.355 4.550 0.005 0.000 0.290 79 Y C 2.086 177.761 175.900 -0.374 0.000 1.137 79 Y CA 1.436 59.294 58.100 -0.405 0.000 1.163 79 Y CB -0.208 37.875 38.460 -0.629 0.000 0.988 79 Y HN 0.083 nan 8.280 nan 0.000 0.518 80 Q N -0.926 118.619 119.800 -0.426 0.000 2.061 80 Q HA -0.199 4.144 4.340 0.005 0.000 0.204 80 Q C 2.119 177.854 176.000 -0.442 0.000 0.984 80 Q CA 2.395 57.941 55.803 -0.428 0.000 0.846 80 Q CB -0.489 27.927 28.738 -0.538 0.000 0.902 80 Q HN 0.401 nan 8.270 nan 0.000 0.421 81 T N 1.767 115.950 114.554 -0.619 0.000 2.665 81 T HA -0.180 4.173 4.350 0.005 0.000 0.268 81 T C 1.794 176.446 174.700 -0.081 0.000 1.035 81 T CA 1.349 63.285 62.100 -0.273 0.000 1.151 81 T CB -0.351 68.415 68.868 -0.171 0.000 0.862 81 T HN 0.172 nan 8.240 nan 0.000 0.438 82 L N 0.835 121.961 121.223 -0.162 0.000 2.042 82 L HA 0.000 4.343 4.340 0.005 0.000 0.210 82 L C 2.154 178.931 176.870 -0.156 0.000 1.076 82 L CA 1.625 56.389 54.840 -0.126 0.000 0.749 82 L CB -0.597 41.379 42.059 -0.139 0.000 0.893 82 L HN 0.260 nan 8.230 nan 0.000 0.432 83 L N -0.837 120.200 121.223 -0.310 0.000 2.093 83 L HA -0.165 4.178 4.340 0.005 0.000 0.208 83 L C 2.106 179.015 176.870 0.065 0.000 1.085 83 L CA 1.162 55.835 54.840 -0.279 0.000 0.755 83 L CB -0.791 40.806 42.059 -0.770 0.000 0.904 83 L HN 0.308 nan 8.230 nan 0.000 0.435 84 D N -0.628 119.915 120.400 0.240 0.000 2.234 84 D HA -0.087 4.556 4.640 0.005 0.000 0.205 84 D C 2.348 178.742 176.300 0.155 0.000 0.962 84 D CA 0.815 55.020 54.000 0.342 0.000 0.855 84 D CB 0.270 41.393 40.800 0.539 0.000 0.951 84 D HN 0.136 nan 8.370 nan 0.000 0.500 85 S N 0.451 116.209 115.700 0.095 0.000 2.382 85 S HA -0.055 4.418 4.470 0.005 0.000 0.228 85 S C 2.138 176.727 174.600 -0.019 0.000 1.027 85 S CA 0.501 58.720 58.200 0.032 0.000 0.991 85 S CB 0.070 63.283 63.200 0.022 0.000 0.823 85 S HN 0.284 nan 8.310 nan 0.000 0.469 86 I N 1.097 121.657 120.570 -0.017 0.000 2.406 86 I HA -0.099 4.074 4.170 0.005 0.000 0.249 86 I C 2.302 178.360 176.117 -0.098 0.000 1.122 86 I CA 0.846 62.116 61.300 -0.050 0.000 1.431 86 I CB -0.232 37.770 38.000 0.003 0.000 1.087 86 I HN 0.211 nan 8.210 nan 0.000 0.424 87 Q N 0.625 120.411 119.800 -0.024 0.000 2.435 87 Q HA -0.009 4.334 4.340 0.005 0.000 0.207 87 Q C 2.156 178.036 176.000 -0.201 0.000 0.956 87 Q CA 1.083 56.842 55.803 -0.072 0.000 0.917 87 Q CB -0.222 28.601 28.738 0.142 0.000 0.997 87 Q HN 0.566 nan 8.270 nan 0.000 0.497 88 G N 1.826 110.541 108.800 -0.143 0.000 2.394 88 G HA2 -0.251 3.712 3.960 0.005 0.000 0.214 88 G HA3 -0.251 3.712 3.960 0.005 0.000 0.214 88 G C 1.570 176.335 174.900 -0.224 0.000 1.176 88 G CA 0.747 45.741 45.100 -0.177 0.000 0.786 88 G HN 0.412 nan 8.290 nan 0.000 0.533 89 R N -0.209 120.159 120.500 -0.220 0.000 2.128 89 R HA 0.237 4.580 4.340 0.005 0.000 0.211 89 R C 2.397 178.490 176.300 -0.345 0.000 1.067 89 R CA 1.177 57.133 56.100 -0.240 0.000 1.010 89 R CB -0.606 29.581 30.300 -0.189 0.000 0.922 89 R HN 0.157 nan 8.270 nan 0.000 0.457 90 S N 2.274 117.694 115.700 -0.466 0.000 2.368 90 S HA -0.078 4.395 4.470 0.005 0.000 0.226 90 S C -0.921 173.263 174.600 -0.694 0.000 1.044 90 S CA 1.718 59.446 58.200 -0.786 0.000 1.062 90 S CB -1.034 61.268 63.200 -1.497 0.000 0.931 90 S HN 0.296 nan 8.310 nan 0.000 0.440 91 P HA -0.051 nan 4.420 nan 0.000 0.216 91 P C 1.050 178.140 177.300 -0.350 0.000 1.150 91 P CA 1.055 63.831 63.100 -0.540 0.000 0.837 91 P CB -0.123 30.989 31.700 -0.981 0.000 0.786 92 N N -1.031 117.468 118.700 -0.334 0.000 2.135 92 N HA -0.072 4.671 4.740 0.005 0.000 0.186 92 N C 1.709 177.110 175.510 -0.182 0.000 1.027 92 N CA 0.944 53.863 53.050 -0.217 0.000 0.849 92 N CB -1.004 37.369 38.487 -0.191 0.000 1.002 92 N HN -0.028 nan 8.380 nan 0.000 0.425 93 V N 0.977 120.762 119.914 -0.216 0.000 2.548 93 V HA -0.030 4.093 4.120 0.005 0.000 0.249 93 V C 2.158 178.171 176.094 -0.135 0.000 1.055 93 V CA 1.614 63.811 62.300 -0.172 0.000 1.065 93 V CB -0.594 31.120 31.823 -0.181 0.000 0.681 93 V HN 0.274 nan 8.190 nan 0.000 0.462 94 A N -0.512 122.215 122.820 -0.155 0.000 1.943 94 A HA 0.129 4.452 4.320 0.005 0.000 0.213 94 A C 2.082 179.670 177.584 0.006 0.000 1.181 94 A CA 0.917 52.929 52.037 -0.041 0.000 0.653 94 A CB -0.142 18.890 19.000 0.054 0.000 0.833 94 A HN 0.460 nan 8.150 nan 0.000 0.451 95 L N -0.871 120.349 121.223 -0.005 0.000 2.221 95 L HA 0.089 4.432 4.340 0.005 0.000 0.202 95 L C 2.365 179.283 176.870 0.079 0.000 1.074 95 L CA 0.256 55.141 54.840 0.076 0.000 0.795 95 L CB -0.713 41.427 42.059 0.135 0.000 0.960 95 L HN 0.255 nan 8.230 nan 0.000 0.458 96 L N 0.754 121.983 121.223 0.008 0.000 2.034 96 L HA -0.219 4.124 4.340 0.005 0.000 0.217 96 L C -0.237 176.668 176.870 0.058 0.000 1.077 96 L CA 1.941 56.791 54.840 0.016 0.000 0.769 96 L CB -1.707 40.331 42.059 -0.033 0.000 0.890 96 L HN 0.273 nan 8.230 nan 0.000 0.435 97 P HA -0.082 nan 4.420 nan 0.000 0.234 97 P C 1.225 178.707 177.300 0.305 0.000 1.167 97 P CA 1.142 64.255 63.100 0.021 0.000 0.763 97 P CB 0.126 31.779 31.700 -0.078 0.000 0.835 98 L N -2.470 118.870 121.223 0.195 0.000 2.858 98 L HA 0.262 4.605 4.340 0.005 0.000 0.251 98 L C 0.727 177.665 176.870 0.113 0.000 1.149 98 L CA -0.286 54.625 54.840 0.119 0.000 0.955 98 L CB 0.203 42.136 42.059 -0.211 0.000 1.289 98 L HN -0.152 nan 8.230 nan 0.000 0.542 99 I N 0.122 120.752 120.570 0.101 0.000 2.519 99 I HA 0.022 4.195 4.170 0.005 0.000 0.287 99 I C 0.994 177.093 176.117 -0.029 0.000 1.047 99 I CA 0.350 61.600 61.300 -0.084 0.000 1.381 99 I CB 1.437 39.356 38.000 -0.134 0.000 1.417 99 I HN 0.077 nan 8.210 nan 0.000 0.540 100 S N 5.352 121.001 115.700 -0.086 0.000 2.780 100 S HA 0.392 4.865 4.470 0.005 0.000 0.248 100 S C -0.006 174.568 174.600 -0.042 0.000 1.036 100 S CA -0.501 57.687 58.200 -0.021 0.000 1.061 100 S CB -0.403 62.828 63.200 0.051 0.000 1.037 100 S HN 0.551 nan 8.310 nan 0.000 0.584 101 I N -2.129 118.397 120.570 -0.074 0.000 2.533 101 I HA 0.544 4.717 4.170 0.005 0.000 0.290 101 I C -2.440 173.651 176.117 -0.045 0.000 1.056 101 I CA -2.803 58.469 61.300 -0.047 0.000 1.057 101 I CB 2.274 40.271 38.000 -0.005 0.000 1.240 101 I HN -0.290 nan 8.210 nan 0.000 0.423 102 P HA -0.238 nan 4.420 nan 0.000 0.215 102 P C 1.173 178.504 177.300 0.052 0.000 1.153 102 P CA 1.713 64.781 63.100 -0.054 0.000 0.853 102 P CB 0.021 31.606 31.700 -0.191 0.000 0.788 103 E N 0.280 120.538 120.200 0.097 0.000 2.153 103 E HA -0.177 4.176 4.350 0.005 0.000 0.194 103 E C 2.080 178.819 176.600 0.231 0.000 0.988 103 E CA 1.008 57.554 56.400 0.244 0.000 0.811 103 E CB -1.313 28.552 29.700 0.277 0.000 0.746 103 E HN 0.203 nan 8.360 nan 0.000 0.466 104 L N 1.589 122.837 121.223 0.042 0.000 2.131 104 L HA -0.019 4.324 4.340 0.005 0.000 0.206 104 L C 2.498 179.367 176.870 -0.002 0.000 1.087 104 L CA 1.905 56.644 54.840 -0.170 0.000 0.767 104 L CB -0.487 41.272 42.059 -0.500 0.000 0.917 104 L HN 0.164 nan 8.230 nan 0.000 0.441 105 E N -1.013 119.195 120.200 0.013 0.000 2.038 105 E HA -0.236 4.117 4.350 0.005 0.000 0.195 105 E C 1.788 178.457 176.600 0.114 0.000 1.000 105 E CA 2.018 58.445 56.400 0.045 0.000 0.803 105 E CB -0.101 29.622 29.700 0.039 0.000 0.750 105 E HN 0.531 nan 8.360 nan 0.000 0.448 106 T N 0.924 115.599 114.554 0.203 0.000 2.821 106 T HA -0.174 4.179 4.350 0.005 0.000 0.267 106 T C 1.218 176.072 174.700 0.258 0.000 1.046 106 T CA 1.133 63.378 62.100 0.241 0.000 1.139 106 T CB -0.504 68.594 68.868 0.384 0.000 0.871 106 T HN 0.457 nan 8.240 nan 0.000 0.454 107 W N 1.745 123.131 121.300 0.143 0.000 2.335 107 W HA -0.206 4.457 4.660 0.005 0.000 0.311 107 W C 1.788 178.460 176.519 0.254 0.000 1.213 107 W CA 0.647 58.103 57.345 0.186 0.000 1.274 107 W CB -0.439 29.133 29.460 0.186 0.000 1.148 107 W HN 0.027 nan 8.180 nan 0.000 0.498 108 V N 1.727 121.631 119.914 -0.017 0.000 2.332 108 V HA -0.325 3.798 4.120 0.005 0.000 0.248 108 V C 2.196 178.181 176.094 -0.182 0.000 1.055 108 V CA 2.462 64.704 62.300 -0.096 0.000 1.038 108 V CB -0.894 30.935 31.823 0.009 0.000 0.651 108 V HN 0.221 nan 8.190 nan 0.000 0.450 109 E N -0.545 119.604 120.200 -0.085 0.000 2.208 109 E HA -0.147 4.206 4.350 0.005 0.000 0.193 109 E C 2.212 178.786 176.600 -0.043 0.000 0.988 109 E CA 1.570 57.928 56.400 -0.070 0.000 0.828 109 E CB -0.219 29.469 29.700 -0.019 0.000 0.763 109 E HN 0.580 nan 8.360 nan 0.000 0.478 110 T N 0.554 115.082 114.554 -0.045 0.000 2.896 110 T HA -0.119 4.234 4.350 0.005 0.000 0.263 110 T C 1.189 175.889 174.700 0.001 0.000 1.050 110 T CA 0.720 62.848 62.100 0.047 0.000 1.140 110 T CB -0.195 68.749 68.868 0.127 0.000 0.877 110 T HN 0.348 nan 8.240 nan 0.000 0.457 111 W N 2.831 123.754 121.300 -0.629 0.000 2.354 111 W HA 0.032 4.695 4.660 0.004 0.000 0.315 111 W C 2.507 178.746 176.519 -0.467 0.000 1.206 111 W CA 0.852 57.723 57.345 -0.789 0.000 1.290 111 W CB -1.196 27.514 29.460 -1.250 0.000 1.152 111 W HN 0.236 nan 8.180 nan 0.000 0.489 112 A N 0.236 122.821 122.820 -0.391 0.000 1.883 112 A HA -0.222 4.101 4.320 0.005 0.000 0.217 112 A C 2.121 179.585 177.584 -0.200 0.000 1.186 112 A CA 1.844 53.630 52.037 -0.419 0.000 0.624 112 A CB -1.682 17.091 19.000 -0.379 0.000 0.822 112 A HN 0.453 nan 8.150 nan 0.000 0.444 113 F N 2.218 122.045 119.950 -0.204 0.000 2.095 113 F HA -0.235 4.295 4.527 0.005 0.000 0.298 113 F C 2.708 178.408 175.800 -0.166 0.000 1.104 113 F CA 2.081 59.992 58.000 -0.148 0.000 1.232 113 F CB -0.630 38.318 39.000 -0.087 0.000 0.987 113 F HN 0.323 nan 8.300 nan 0.000 0.475 114 S N -0.124 115.406 115.700 -0.284 0.000 2.402 114 S HA -0.230 4.243 4.470 0.005 0.000 0.233 114 S C 1.821 175.985 174.600 -0.727 0.000 1.030 114 S CA 1.454 59.397 58.200 -0.428 0.000 1.003 114 S CB -0.728 62.511 63.200 0.066 0.000 0.813 114 S HN 0.581 nan 8.310 nan 0.000 0.477 115 E N 1.493 121.395 120.200 -0.495 0.000 2.107 115 E HA -0.079 4.274 4.350 0.005 0.000 0.191 115 E C 2.550 178.950 176.600 -0.333 0.000 0.982 115 E CA 1.635 57.791 56.400 -0.408 0.000 0.809 115 E CB -1.067 28.549 29.700 -0.141 0.000 0.756 115 E HN 0.950 nan 8.360 nan 0.000 0.459 116 T N 0.083 114.409 114.554 -0.379 0.000 2.833 116 T HA -0.098 4.255 4.350 0.005 0.000 0.269 116 T C 1.978 176.446 174.700 -0.387 0.000 1.054 116 T CA 0.648 62.566 62.100 -0.303 0.000 1.135 116 T CB -0.143 68.571 68.868 -0.258 0.000 0.869 116 T HN -0.029 nan 8.240 nan 0.000 0.466 117 I N 1.855 122.043 120.570 -0.637 0.000 2.252 117 I HA -0.119 4.054 4.170 0.005 0.000 0.245 117 I C 2.490 178.307 176.117 -0.501 0.000 1.102 117 I CA 1.505 62.377 61.300 -0.714 0.000 1.385 117 I CB -1.389 35.976 38.000 -1.058 0.000 1.064 117 I HN 0.471 nan 8.210 nan 0.000 0.414 118 H N 0.272 119.117 119.070 -0.375 0.000 2.319 118 H HA -0.123 4.436 4.556 0.005 0.000 0.299 118 H C 2.508 177.616 175.328 -0.367 0.000 1.092 118 H CA 1.443 57.314 56.048 -0.296 0.000 1.302 118 H CB 0.070 29.793 29.762 -0.065 0.000 1.373 118 H HN 0.248 nan 8.280 nan 0.000 0.497 119 S N 0.571 116.277 115.700 0.009 0.000 2.368 119 S HA -0.128 4.345 4.470 0.005 0.000 0.225 119 S C 2.020 176.643 174.600 0.038 0.000 1.030 119 S CA 0.981 59.263 58.200 0.136 0.000 0.999 119 S CB -0.106 63.157 63.200 0.105 0.000 0.844 119 S HN 0.397 nan 8.310 nan 0.000 0.459 120 R N 1.468 121.909 120.500 -0.098 0.000 2.096 120 R HA -0.075 4.268 4.340 0.005 0.000 0.235 120 R C 2.783 179.056 176.300 -0.044 0.000 1.127 120 R CA 1.557 57.606 56.100 -0.084 0.000 0.968 120 R CB -0.646 29.546 30.300 -0.180 0.000 0.861 120 R HN 0.583 nan 8.270 nan 0.000 0.440 121 S N 0.652 116.265 115.700 -0.144 0.000 2.368 121 S HA -0.133 4.340 4.470 0.005 0.000 0.225 121 S C 1.934 176.553 174.600 0.031 0.000 1.030 121 S CA 0.941 59.113 58.200 -0.046 0.000 0.999 121 S CB -0.631 62.548 63.200 -0.035 0.000 0.844 121 S HN 0.294 nan 8.310 nan 0.000 0.459 122 F N 2.018 122.067 119.950 0.165 0.000 2.171 122 F HA -0.073 4.457 4.527 0.005 0.000 0.300 122 F C 3.094 178.994 175.800 0.168 0.000 1.090 122 F CA 1.194 59.274 58.000 0.133 0.000 1.293 122 F CB -0.963 38.111 39.000 0.123 0.000 1.013 122 F HN 0.212 nan 8.300 nan 0.000 0.486 123 T N -1.673 113.123 114.554 0.403 0.000 2.708 123 T HA -0.269 4.084 4.350 0.005 0.000 0.266 123 T C 1.698 176.576 174.700 0.296 0.000 1.037 123 T CA 1.790 64.141 62.100 0.418 0.000 1.146 123 T CB -0.468 68.566 68.868 0.277 0.000 0.865 123 T HN 0.296 nan 8.240 nan 0.000 0.435 124 H N 0.964 120.110 119.070 0.128 0.000 2.319 124 H HA -0.003 4.556 4.556 0.005 0.000 0.299 124 H C 1.995 177.372 175.328 0.082 0.000 1.092 124 H CA 1.582 57.681 56.048 0.084 0.000 1.302 124 H CB -0.604 29.193 29.762 0.058 0.000 1.373 124 H HN 0.361 nan 8.280 nan 0.000 0.497 125 I N -0.309 120.294 120.570 0.055 0.000 2.142 125 I HA -0.250 3.923 4.170 0.005 0.000 0.240 125 I C 2.391 178.477 176.117 -0.052 0.000 1.078 125 I CA 1.313 62.588 61.300 -0.042 0.000 1.343 125 I CB -0.277 37.781 38.000 0.096 0.000 1.046 125 I HN 0.239 nan 8.210 nan 0.000 0.405 126 I N 1.009 121.585 120.570 0.009 0.000 2.069 126 I HA -0.361 3.812 4.170 0.005 0.000 0.237 126 I C 2.781 178.866 176.117 -0.052 0.000 1.053 126 I CA 1.953 63.207 61.300 -0.077 0.000 1.311 126 I CB -0.728 37.170 38.000 -0.170 0.000 1.030 126 I HN 0.294 nan 8.210 nan 0.000 0.398 127 R N 1.305 121.831 120.500 0.042 0.000 2.226 127 R HA -0.200 4.143 4.340 0.005 0.000 0.246 127 R C 1.272 177.568 176.300 -0.007 0.000 1.161 127 R CA 1.980 58.112 56.100 0.053 0.000 0.997 127 R CB -0.708 29.661 30.300 0.114 0.000 0.870 127 R HN 0.455 nan 8.270 nan 0.000 0.465 128 N N 0.629 119.289 118.700 -0.068 0.000 2.236 128 N HA 0.086 4.829 4.740 0.005 0.000 0.196 128 N C 1.372 176.825 175.510 -0.095 0.000 1.114 128 N CA 0.804 53.800 53.050 -0.090 0.000 0.859 128 N CB 0.715 39.099 38.487 -0.171 0.000 0.982 128 N HN 0.583 nan 8.380 nan 0.000 0.493 129 I N -3.882 116.614 120.570 -0.123 0.000 4.403 129 I HA 0.303 4.476 4.170 0.005 0.000 0.331 129 I C -0.080 175.981 176.117 -0.094 0.000 1.327 129 I CA -0.049 61.155 61.300 -0.161 0.000 1.175 129 I CB 0.589 38.361 38.000 -0.380 0.000 1.165 129 I HN -0.360 nan 8.210 nan 0.000 0.413 130 V N 1.515 121.388 119.914 -0.068 0.000 3.046 130 V HA 0.381 4.504 4.120 0.005 0.000 0.316 130 V C 0.618 176.720 176.094 0.014 0.000 1.104 130 V CA -0.615 61.683 62.300 -0.003 0.000 1.006 130 V CB 1.881 33.683 31.823 -0.035 0.000 1.058 130 V HN 0.143 nan 8.190 nan 0.000 0.440 131 N N 1.068 119.787 118.700 0.033 0.000 2.416 131 N HA 0.013 4.756 4.740 0.005 0.000 0.177 131 N C -0.201 175.331 175.510 0.036 0.000 1.036 131 N CA 0.793 53.863 53.050 0.033 0.000 0.901 131 N CB 0.343 38.850 38.487 0.034 0.000 0.976 131 N HN 0.772 nan 8.380 nan 0.000 0.444 132 D N -0.727 119.694 120.400 0.037 0.000 2.336 132 D HA 0.265 4.908 4.640 0.005 0.000 0.248 132 D C -2.162 174.169 176.300 0.050 0.000 1.326 132 D CA -1.709 52.321 54.000 0.051 0.000 0.973 132 D CB 1.511 42.341 40.800 0.051 0.000 1.255 132 D HN -0.165 nan 8.370 nan 0.000 0.558 133 P HA -0.104 nan 4.420 nan 0.000 0.220 133 P C 1.309 178.693 177.300 0.140 0.000 1.144 133 P CA 0.612 63.749 63.100 0.062 0.000 0.800 133 P CB 0.379 32.267 31.700 0.312 0.000 0.772 134 S N -1.155 114.667 115.700 0.203 0.000 2.419 134 S HA -0.104 4.369 4.470 0.005 0.000 0.235 134 S C 1.833 176.511 174.600 0.130 0.000 1.019 134 S CA 0.805 59.132 58.200 0.212 0.000 0.982 134 S CB -0.824 62.458 63.200 0.136 0.000 0.789 134 S HN -0.027 nan 8.310 nan 0.000 0.490 135 V N 0.832 120.784 119.914 0.063 0.000 2.323 135 V HA -0.110 4.013 4.120 0.005 0.000 0.244 135 V C 2.221 178.315 176.094 0.001 0.000 1.041 135 V CA 1.416 63.739 62.300 0.037 0.000 1.025 135 V CB -0.501 31.341 31.823 0.032 0.000 0.656 135 V HN 0.329 nan 8.190 nan 0.000 0.451 136 V N -0.231 119.627 119.914 -0.093 0.000 2.214 136 V HA -0.272 3.851 4.120 0.005 0.000 0.245 136 V C 2.202 178.203 176.094 -0.154 0.000 1.047 136 V CA 2.492 64.671 62.300 -0.203 0.000 0.998 136 V CB -0.943 30.620 31.823 -0.434 0.000 0.633 136 V HN 0.442 nan 8.190 nan 0.000 0.446 137 F N 0.702 120.662 119.950 0.017 0.000 2.120 137 F HA -0.201 4.329 4.527 0.005 0.000 0.300 137 F C 2.329 178.137 175.800 0.013 0.000 1.095 137 F CA 1.834 59.841 58.000 0.012 0.000 1.249 137 F CB -0.999 38.010 39.000 0.015 0.000 0.995 137 F HN 0.190 nan 8.300 nan 0.000 0.480 138 D N -0.064 120.459 120.400 0.205 0.000 2.117 138 D HA -0.185 4.458 4.640 0.005 0.000 0.197 138 D C 1.922 178.275 176.300 0.088 0.000 0.987 138 D CA 1.462 55.536 54.000 0.123 0.000 0.829 138 D CB -0.606 40.250 40.800 0.094 0.000 0.961 138 D HN 0.217 nan 8.370 nan 0.000 0.460 139 D N -0.091 120.351 120.400 0.070 0.000 2.221 139 D HA -0.102 4.541 4.640 0.005 0.000 0.204 139 D C 2.096 178.428 176.300 0.053 0.000 0.982 139 D CA 0.466 54.500 54.000 0.057 0.000 0.857 139 D CB -0.078 40.755 40.800 0.055 0.000 0.934 139 D HN 0.187 nan 8.370 nan 0.000 0.475 140 I N -0.225 120.379 120.570 0.057 0.000 2.208 140 I HA -0.254 3.919 4.170 0.005 0.000 0.245 140 I C 2.222 178.365 176.117 0.043 0.000 1.097 140 I CA 0.732 62.062 61.300 0.049 0.000 1.363 140 I CB -0.495 37.549 38.000 0.073 0.000 1.051 140 I HN 0.023 nan 8.210 nan 0.000 0.413 141 V N 0.911 120.856 119.914 0.053 0.000 2.307 141 V HA -0.232 3.891 4.120 0.005 0.000 0.245 141 V C 2.586 178.695 176.094 0.026 0.000 1.045 141 V CA 2.499 64.821 62.300 0.036 0.000 1.024 141 V CB -1.309 30.537 31.823 0.038 0.000 0.651 141 V HN 0.604 nan 8.190 nan 0.000 0.449 142 T N -2.648 111.923 114.554 0.030 0.000 3.054 142 T HA 0.008 4.361 4.350 0.005 0.000 0.259 142 T C 1.085 175.793 174.700 0.013 0.000 1.092 142 T CA 0.115 62.228 62.100 0.022 0.000 1.121 142 T CB -0.511 68.373 68.868 0.027 0.000 0.912 142 T HN 0.347 nan 8.240 nan 0.000 0.489 143 N N 2.932 121.640 118.700 0.013 0.000 2.411 143 N HA -0.068 4.675 4.740 0.005 0.000 0.282 143 N C 1.087 176.568 175.510 -0.048 0.000 1.322 143 N CA 0.267 53.309 53.050 -0.014 0.000 0.943 143 N CB 0.674 39.159 38.487 -0.004 0.000 1.266 143 N HN 0.716 nan 8.380 nan 0.000 0.486 144 E N 2.786 122.953 120.200 -0.055 0.000 2.118 144 E HA -0.278 4.075 4.350 0.005 0.000 0.195 144 E C 0.930 177.478 176.600 -0.088 0.000 0.992 144 E CA 1.177 57.544 56.400 -0.055 0.000 0.804 144 E CB 0.181 29.860 29.700 -0.036 0.000 0.741 144 E HN 0.479 nan 8.360 nan 0.000 0.458 145 Q N 0.640 120.316 119.800 -0.207 0.000 2.046 145 Q HA -0.072 4.271 4.340 0.005 0.000 0.200 145 Q C 2.199 178.180 176.000 -0.032 0.000 0.975 145 Q CA 1.371 57.018 55.803 -0.261 0.000 0.836 145 Q CB -0.285 27.872 28.738 -0.969 0.000 0.896 145 Q HN 0.459 nan 8.270 nan 0.000 0.428 146 I N 0.622 121.181 120.570 -0.018 0.000 2.142 146 I HA -0.359 3.814 4.170 0.005 0.000 0.240 146 I C 2.255 178.359 176.117 -0.021 0.000 1.078 146 I CA 1.496 62.800 61.300 0.007 0.000 1.343 146 I CB -0.229 37.786 38.000 0.024 0.000 1.046 146 I HN 0.301 nan 8.210 nan 0.000 0.405 147 Q N 0.640 120.433 119.800 -0.011 0.000 2.170 147 Q HA -0.271 4.072 4.340 0.005 0.000 0.203 147 Q C 2.056 178.054 176.000 -0.004 0.000 0.976 147 Q CA 1.579 57.381 55.803 -0.001 0.000 0.858 147 Q CB -0.415 28.321 28.738 -0.004 0.000 0.907 147 Q HN 0.421 nan 8.270 nan 0.000 0.433 148 K N 1.536 121.930 120.400 -0.010 0.000 2.026 148 K HA -0.176 4.147 4.320 0.005 0.000 0.208 148 K C 2.263 178.860 176.600 -0.004 0.000 1.048 148 K CA 1.274 57.560 56.287 -0.002 0.000 0.929 148 K CB -0.031 32.470 32.500 0.002 0.000 0.713 148 K HN 0.105 nan 8.250 nan 0.000 0.439 149 R N -0.218 120.264 120.500 -0.030 0.000 2.092 149 R HA -0.049 4.294 4.340 0.005 0.000 0.231 149 R C 1.779 178.054 176.300 -0.042 0.000 1.119 149 R CA 1.340 57.377 56.100 -0.106 0.000 0.970 149 R CB -0.197 29.855 30.300 -0.413 0.000 0.864 149 R HN 0.303 nan 8.270 nan 0.000 0.440 150 A N 0.584 123.423 122.820 0.032 0.000 2.208 150 A HA 0.025 4.348 4.320 0.005 0.000 0.209 150 A C 0.339 177.941 177.584 0.030 0.000 1.161 150 A CA -0.199 51.885 52.037 0.079 0.000 0.782 150 A CB -0.165 18.883 19.000 0.081 0.000 0.816 150 A HN 0.392 nan 8.150 nan 0.000 0.477 151 E N -0.364 119.844 120.200 0.014 0.000 2.765 151 E HA 0.125 4.478 4.350 0.005 0.000 0.256 151 E C 1.268 177.868 176.600 -0.001 0.000 0.935 151 E CA 1.056 57.456 56.400 0.001 0.000 0.954 151 E CB -0.020 29.677 29.700 -0.005 0.000 0.908 151 E HN 0.723 nan 8.360 nan 0.000 0.500 152 G N 3.691 112.475 108.800 -0.025 0.000 2.175 152 G HA2 -0.276 3.687 3.960 0.005 0.000 0.244 152 G HA3 -0.276 3.687 3.960 0.005 0.000 0.244 152 G C 0.823 175.745 174.900 0.038 0.000 0.982 152 G CA 0.339 45.397 45.100 -0.070 0.000 0.641 152 G HN 0.566 nan 8.290 nan 0.000 0.527 153 I N 1.725 122.338 120.570 0.071 0.000 2.188 153 I HA -0.119 4.054 4.170 0.005 0.000 0.237 153 I C 3.059 179.265 176.117 0.149 0.000 1.073 153 I CA 2.003 63.363 61.300 0.101 0.000 1.359 153 I CB -1.045 36.986 38.000 0.052 0.000 1.083 153 I HN 0.399 nan 8.210 nan 0.000 0.412 154 S N 0.962 116.740 115.700 0.129 0.000 2.400 154 S HA -0.151 4.322 4.470 0.005 0.000 0.232 154 S C 2.050 176.725 174.600 0.125 0.000 1.025 154 S CA 1.589 59.882 58.200 0.154 0.000 0.993 154 S CB -0.702 62.542 63.200 0.074 0.000 0.808 154 S HN 0.382 nan 8.310 nan 0.000 0.478 155 S N 1.024 116.747 115.700 0.038 0.000 2.368 155 S HA -0.016 4.457 4.470 0.005 0.000 0.224 155 S C 1.580 176.161 174.600 -0.032 0.000 1.029 155 S CA 1.236 59.415 58.200 -0.035 0.000 0.988 155 S CB -0.669 62.449 63.200 -0.137 0.000 0.838 155 S HN 0.607 nan 8.310 nan 0.000 0.462 156 Y N 0.560 120.839 120.300 -0.035 0.000 2.089 156 Y HA -0.158 4.395 4.550 0.005 0.000 0.282 156 Y C 2.427 178.327 175.900 -0.000 0.000 1.139 156 Y CA 1.333 59.388 58.100 -0.075 0.000 1.123 156 Y CB -0.888 37.442 38.460 -0.216 0.000 0.980 156 Y HN 0.151 nan 8.280 nan 0.000 0.493 157 Y N 0.681 121.075 120.300 0.156 0.000 2.081 157 Y HA -0.300 4.252 4.550 0.005 0.000 0.280 157 Y C 2.283 178.204 175.900 0.034 0.000 1.163 157 Y CA 1.592 59.728 58.100 0.059 0.000 1.135 157 Y CB -1.018 37.453 38.460 0.018 0.000 0.970 157 Y HN 0.190 nan 8.280 nan 0.000 0.498 158 D N -0.251 120.264 120.400 0.192 0.000 2.149 158 D HA -0.164 4.479 4.640 0.005 0.000 0.198 158 D C 2.000 178.352 176.300 0.085 0.000 0.990 158 D CA 1.560 55.618 54.000 0.097 0.000 0.839 158 D CB -0.362 40.472 40.800 0.057 0.000 0.948 158 D HN 0.499 nan 8.370 nan 0.000 0.460 159 E N -0.091 120.159 120.200 0.084 0.000 2.028 159 E HA -0.123 4.230 4.350 0.005 0.000 0.191 159 E C 2.052 178.711 176.600 0.098 0.000 0.988 159 E CA 0.239 56.683 56.400 0.072 0.000 0.799 159 E CB -0.127 29.593 29.700 0.034 0.000 0.755 159 E HN 0.079 nan 8.360 nan 0.000 0.447 160 L N 1.394 122.686 121.223 0.116 0.000 2.013 160 L HA -0.213 4.130 4.340 0.005 0.000 0.212 160 L C 2.021 178.959 176.870 0.112 0.000 1.073 160 L CA 1.657 56.566 54.840 0.115 0.000 0.753 160 L CB -0.380 41.758 42.059 0.131 0.000 0.890 160 L HN 0.163 nan 8.230 nan 0.000 0.432 161 I N -0.527 120.106 120.570 0.105 0.000 2.163 161 I HA -0.323 3.850 4.170 0.005 0.000 0.243 161 I C 2.590 178.753 176.117 0.076 0.000 1.085 161 I CA 1.896 63.242 61.300 0.075 0.000 1.347 161 I CB -0.449 37.576 38.000 0.041 0.000 1.044 161 I HN 0.476 nan 8.210 nan 0.000 0.408 162 E N 1.180 121.429 120.200 0.081 0.000 2.051 162 E HA -0.242 4.111 4.350 0.005 0.000 0.192 162 E C 2.389 179.097 176.600 0.180 0.000 0.991 162 E CA 1.375 57.828 56.400 0.089 0.000 0.799 162 E CB -0.041 29.728 29.700 0.115 0.000 0.748 162 E HN 0.413 nan 8.360 nan 0.000 0.449 163 M N 0.168 119.893 119.600 0.208 0.000 2.213 163 M HA -0.118 4.365 4.480 0.005 0.000 0.263 163 M C 2.336 178.790 176.300 0.257 0.000 1.062 163 M CA 1.586 57.042 55.300 0.260 0.000 1.105 163 M CB -0.368 32.317 32.600 0.143 0.000 1.385 163 M HN 0.074 nan 8.290 nan 0.000 0.417 164 T N 0.543 115.212 114.554 0.191 0.000 2.720 164 T HA -0.112 4.241 4.350 0.005 0.000 0.268 164 T C 2.081 176.921 174.700 0.234 0.000 1.037 164 T CA 1.802 64.030 62.100 0.214 0.000 1.144 164 T CB -0.220 68.755 68.868 0.177 0.000 0.864 164 T HN 0.368 nan 8.240 nan 0.000 0.444 165 S N 0.466 116.257 115.700 0.151 0.000 2.351 165 S HA -0.113 4.360 4.470 0.005 0.000 0.220 165 S C 1.806 176.442 174.600 0.060 0.000 1.035 165 S CA 1.230 59.471 58.200 0.069 0.000 1.031 165 S CB -0.629 62.512 63.200 -0.098 0.000 0.928 165 S HN 0.493 nan 8.310 nan 0.000 0.433 166 Y N 0.165 120.537 120.300 0.121 0.000 2.139 166 Y HA -0.238 4.315 4.550 0.005 0.000 0.282 166 Y C 2.216 178.197 175.900 0.135 0.000 1.179 166 Y CA 1.432 59.586 58.100 0.091 0.000 1.161 166 Y CB -0.721 37.788 38.460 0.082 0.000 0.970 166 Y HN 0.407 nan 8.280 nan 0.000 0.511 167 W N 0.436 121.822 121.300 0.142 0.000 2.335 167 W HA -0.221 4.441 4.660 0.003 0.000 0.311 167 W C 2.392 178.943 176.519 0.053 0.000 1.213 167 W CA 2.376 59.753 57.345 0.054 0.000 1.274 167 W CB -1.047 28.391 29.460 -0.037 0.000 1.148 167 W HN 0.238 nan 8.180 nan 0.000 0.498 168 H N -0.873 118.232 119.070 0.059 0.000 2.387 168 H HA -0.135 4.424 4.556 0.005 0.000 0.299 168 H C 2.267 177.517 175.328 -0.130 0.000 1.090 168 H CA 2.021 57.971 56.048 -0.163 0.000 1.332 168 H CB -0.256 29.513 29.762 0.013 0.000 1.386 168 H HN 0.139 nan 8.280 nan 0.000 0.516 169 L N -0.182 121.077 121.223 0.059 0.000 2.049 169 L HA -0.096 4.247 4.340 0.005 0.000 0.203 169 L C 1.924 178.768 176.870 -0.043 0.000 1.074 169 L CA 0.928 55.768 54.840 -0.000 0.000 0.749 169 L CB -0.158 41.890 42.059 -0.018 0.000 0.907 169 L HN 0.256 nan 8.230 nan 0.000 0.439 170 L N -0.989 120.195 121.223 -0.064 0.000 2.354 170 L HA 0.306 4.649 4.340 0.005 0.000 0.212 170 L C 1.090 177.902 176.870 -0.095 0.000 1.091 170 L CA 0.339 55.052 54.840 -0.211 0.000 0.828 170 L CB -0.687 41.045 42.059 -0.545 0.000 0.973 170 L HN 0.399 nan 8.230 nan 0.000 0.461 171 G N 0.981 109.762 108.800 -0.031 0.000 2.829 171 G HA2 -0.208 3.755 3.960 0.005 0.000 0.628 171 G HA3 -0.208 3.755 3.960 0.005 0.000 0.628 171 G C -0.441 174.649 174.900 0.317 0.000 1.412 171 G CA -0.734 44.384 45.100 0.029 0.000 0.864 171 G HN 0.181 nan 8.290 nan 0.000 0.544 172 E N 0.255 120.660 120.200 0.342 0.000 2.415 172 E HA 0.459 4.812 4.350 0.005 0.000 0.262 172 E C 0.872 177.607 176.600 0.225 0.000 1.038 172 E CA 1.414 58.007 56.400 0.320 0.000 0.921 172 E CB 0.820 30.663 29.700 0.238 0.000 0.950 172 E HN 1.884 nan 8.360 nan 0.000 0.438 173 G N 1.021 109.888 108.800 0.112 0.000 2.359 173 G HA2 -0.046 3.917 3.960 0.005 0.000 0.303 173 G HA3 -0.046 3.917 3.960 0.005 0.000 0.303 173 G C -0.743 173.984 174.900 -0.289 0.000 1.293 173 G CA -0.376 44.630 45.100 -0.157 0.000 0.964 173 G HN 0.526 nan 8.290 nan 0.000 0.531 174 T N -1.453 112.869 114.554 -0.388 0.000 2.771 174 T HA 0.774 5.127 4.350 0.005 0.000 0.281 174 T C -0.166 174.315 174.700 -0.365 0.000 0.982 174 T CA -0.236 61.717 62.100 -0.246 0.000 0.978 174 T CB 1.104 69.905 68.868 -0.111 0.000 0.930 174 T HN 0.788 nan 8.240 nan 0.000 0.447 175 H N 1.139 120.208 119.070 -0.002 0.000 2.812 175 H HA 0.676 5.235 4.556 0.005 0.000 0.355 175 H C -0.229 175.099 175.328 0.001 0.000 1.207 175 H CA -0.906 55.148 56.048 0.009 0.000 1.217 175 H CB 1.975 31.752 29.762 0.025 0.000 1.874 175 H HN 0.626 nan 8.280 nan 0.000 0.581 176 T N 1.713 116.362 114.554 0.158 0.000 2.864 176 T HA 0.402 4.755 4.350 0.005 0.000 0.310 176 T C -0.942 173.810 174.700 0.086 0.000 1.040 176 T CA -0.645 61.507 62.100 0.087 0.000 0.977 176 T CB 0.335 69.238 68.868 0.058 0.000 0.976 176 T HN 0.197 nan 8.240 nan 0.000 0.459 177 V N 4.484 124.442 119.914 0.073 0.000 2.409 177 V HA 0.373 4.496 4.120 0.005 0.000 0.291 177 V C 0.279 176.407 176.094 0.057 0.000 1.020 177 V CA -1.042 61.302 62.300 0.074 0.000 0.848 177 V CB 1.096 32.979 31.823 0.100 0.000 0.990 177 V HN 0.948 nan 8.190 nan 0.000 0.430 178 N N 4.050 122.780 118.700 0.049 0.000 2.727 178 N HA -0.207 4.536 4.740 0.005 0.000 0.249 178 N C 1.182 176.711 175.510 0.032 0.000 1.048 178 N CA 1.481 54.554 53.050 0.039 0.000 0.714 178 N CB -1.000 37.512 38.487 0.040 0.000 0.959 178 N HN 1.532 nan 8.380 nan 0.000 0.544 179 G N -1.363 107.456 108.800 0.031 0.000 2.168 179 G HA2 -0.349 3.614 3.960 0.005 0.000 0.257 179 G HA3 -0.349 3.614 3.960 0.005 0.000 0.257 179 G C -0.098 174.815 174.900 0.021 0.000 0.997 179 G CA 1.002 46.116 45.100 0.024 0.000 0.708 179 G HN 0.540 nan 8.290 nan 0.000 0.520 180 K N 0.122 120.537 120.400 0.024 0.000 2.375 180 K HA 0.530 4.853 4.320 0.005 0.000 0.249 180 K C -0.359 176.250 176.600 0.015 0.000 0.942 180 K CA -0.693 55.604 56.287 0.016 0.000 0.806 180 K CB 1.767 34.274 32.500 0.012 0.000 1.227 180 K HN 0.080 nan 8.250 nan 0.000 0.430 181 T N 1.264 115.821 114.554 0.005 0.000 2.794 181 T HA 0.247 4.600 4.350 0.005 0.000 0.296 181 T C 0.002 174.694 174.700 -0.014 0.000 0.949 181 T CA -0.496 61.606 62.100 0.004 0.000 1.101 181 T CB 0.674 69.539 68.868 -0.004 0.000 0.905 181 T HN 0.177 nan 8.240 nan 0.000 0.516 182 V N 4.019 123.932 119.914 -0.002 0.000 2.487 182 V HA 0.404 4.527 4.120 0.005 0.000 0.298 182 V C 0.257 176.354 176.094 0.006 0.000 1.028 182 V CA -0.804 61.458 62.300 -0.064 0.000 0.860 182 V CB 2.024 33.748 31.823 -0.166 0.000 0.991 182 V HN 0.982 nan 8.190 nan 0.000 0.427 183 T N 4.388 118.922 114.554 -0.033 0.000 2.829 183 T HA 0.593 4.946 4.350 0.005 0.000 0.282 183 T C -0.350 174.368 174.700 0.031 0.000 0.990 183 T CA -0.404 61.704 62.100 0.013 0.000 1.028 183 T CB 1.608 70.465 68.868 -0.018 0.000 0.951 183 T HN 0.352 nan 8.240 nan 0.000 0.460 184 V N 2.913 122.900 119.914 0.123 0.000 2.357 184 V HA 0.491 4.614 4.120 0.005 0.000 0.281 184 V C -0.009 176.159 176.094 0.123 0.000 1.015 184 V CA -0.736 61.660 62.300 0.159 0.000 0.827 184 V CB 1.358 33.365 31.823 0.307 0.000 1.018 184 V HN 0.916 nan 8.190 nan 0.000 0.432 185 S N 3.809 119.528 115.700 0.032 0.000 2.437 185 S HA 0.481 4.954 4.470 0.005 0.000 0.305 185 S C 0.569 175.098 174.600 -0.117 0.000 1.109 185 S CA -0.568 57.618 58.200 -0.024 0.000 1.099 185 S CB 1.522 64.692 63.200 -0.049 0.000 1.004 185 S HN 0.643 nan 8.310 nan 0.000 0.475 186 L N 6.012 127.144 121.223 -0.150 0.000 2.156 186 L HA 0.262 4.605 4.340 0.005 0.000 0.208 186 L C 2.364 178.975 176.870 -0.432 0.000 1.095 186 L CA 1.652 56.261 54.840 -0.385 0.000 0.770 186 L CB -0.642 41.248 42.059 -0.283 0.000 0.914 186 L HN 0.842 nan 8.230 nan 0.000 0.439 187 R N -0.683 119.663 120.500 -0.257 0.000 2.081 187 R HA -0.194 4.149 4.340 0.005 0.000 0.235 187 R C 2.131 178.307 176.300 -0.206 0.000 1.131 187 R CA 1.499 57.468 56.100 -0.219 0.000 0.960 187 R CB -0.115 30.107 30.300 -0.131 0.000 0.856 187 R HN 0.264 nan 8.270 nan 0.000 0.436 188 E N 0.431 120.532 120.200 -0.166 0.000 2.106 188 E HA -0.154 4.199 4.350 0.005 0.000 0.192 188 E C 1.691 178.204 176.600 -0.144 0.000 0.984 188 E CA 0.719 57.047 56.400 -0.120 0.000 0.806 188 E CB -0.225 29.426 29.700 -0.081 0.000 0.750 188 E HN 0.247 nan 8.360 nan 0.000 0.458 189 L N 0.923 121.997 121.223 -0.247 0.000 2.093 189 L HA -0.087 4.256 4.340 0.005 0.000 0.208 189 L C 1.745 178.457 176.870 -0.264 0.000 1.085 189 L CA 1.782 56.461 54.840 -0.269 0.000 0.755 189 L CB -0.255 41.504 42.059 -0.501 0.000 0.904 189 L HN -0.044 nan 8.230 nan 0.000 0.435 190 K N -0.540 119.578 120.400 -0.471 0.000 2.097 190 K HA -0.169 4.154 4.320 0.005 0.000 0.206 190 K C 2.054 178.611 176.600 -0.072 0.000 1.049 190 K CA 1.449 57.525 56.287 -0.351 0.000 0.933 190 K CB -0.083 32.170 32.500 -0.411 0.000 0.717 190 K HN 0.357 nan 8.250 nan 0.000 0.442 191 K N 0.688 121.043 120.400 -0.075 0.000 2.062 191 K HA -0.123 4.200 4.320 0.005 0.000 0.205 191 K C 2.091 178.734 176.600 0.071 0.000 1.051 191 K CA 0.923 57.221 56.287 0.018 0.000 0.941 191 K CB -0.016 32.480 32.500 -0.007 0.000 0.719 191 K HN -0.121 nan 8.250 nan 0.000 0.440 192 K N 1.722 122.143 120.400 0.035 0.000 2.032 192 K HA -0.143 4.180 4.320 0.005 0.000 0.209 192 K C 1.972 178.605 176.600 0.054 0.000 1.048 192 K CA 1.016 57.342 56.287 0.064 0.000 0.927 192 K CB -0.553 31.978 32.500 0.051 0.000 0.712 192 K HN 0.033 nan 8.250 nan 0.000 0.441 193 L N -0.191 121.066 121.223 0.056 0.000 1.989 193 L HA -0.189 4.154 4.340 0.005 0.000 0.211 193 L C 2.171 179.008 176.870 -0.056 0.000 1.071 193 L CA 1.913 56.748 54.840 -0.008 0.000 0.749 193 L CB -0.851 41.223 42.059 0.025 0.000 0.890 193 L HN 0.371 nan 8.230 nan 0.000 0.431 194 Y N -0.296 119.950 120.300 -0.089 0.000 2.128 194 Y HA -0.274 4.280 4.550 0.006 0.000 0.284 194 Y C 2.204 178.052 175.900 -0.087 0.000 1.154 194 Y CA 2.165 60.220 58.100 -0.075 0.000 1.149 194 Y CB -0.217 38.224 38.460 -0.031 0.000 0.976 194 Y HN 0.198 nan 8.280 nan 0.000 0.505 195 L N -1.216 119.983 121.223 -0.038 0.000 2.217 195 L HA -0.215 4.128 4.340 0.005 0.000 0.211 195 L C 2.778 179.396 176.870 -0.420 0.000 1.107 195 L CA 0.985 55.722 54.840 -0.172 0.000 0.783 195 L CB -0.761 41.315 42.059 0.028 0.000 0.919 195 L HN 0.463 nan 8.230 nan 0.000 0.442 196 C N 0.312 119.420 119.300 -0.320 0.000 2.429 196 C HA -0.138 4.325 4.460 0.005 0.000 0.277 196 C C 2.744 177.473 174.990 -0.436 0.000 1.262 196 C CA 0.561 59.316 59.018 -0.438 0.000 1.733 196 C CB -0.680 26.940 27.740 -0.200 0.000 2.010 196 C HN 0.413 nan 8.230 nan 0.000 0.483 197 L N 0.033 121.074 121.223 -0.303 0.000 2.046 197 L HA -0.151 4.192 4.340 0.005 0.000 0.208 197 L C 2.667 179.380 176.870 -0.261 0.000 1.077 197 L CA 1.768 56.488 54.840 -0.201 0.000 0.747 197 L CB -0.674 41.285 42.059 -0.167 0.000 0.896 197 L HN 0.336 nan 8.230 nan 0.000 0.432 198 M N -0.136 119.218 119.600 -0.409 0.000 2.149 198 M HA -0.189 4.294 4.480 0.005 0.000 0.261 198 M C 2.374 178.397 176.300 -0.462 0.000 1.064 198 M CA 1.855 56.920 55.300 -0.392 0.000 1.102 198 M CB -0.345 32.007 32.600 -0.414 0.000 1.369 198 M HN 0.088 nan 8.290 nan 0.000 0.408 199 S N -0.974 114.380 115.700 -0.577 0.000 2.383 199 S HA -0.074 4.399 4.470 0.005 0.000 0.227 199 S C 1.948 176.305 174.600 -0.404 0.000 1.026 199 S CA 1.324 59.145 58.200 -0.632 0.000 0.981 199 S CB -0.602 61.968 63.200 -1.051 0.000 0.818 199 S HN 0.391 nan 8.310 nan 0.000 0.472 200 V N 3.242 122.976 119.914 -0.300 0.000 2.427 200 V HA -0.143 3.980 4.120 0.005 0.000 0.248 200 V C 2.458 178.578 176.094 0.044 0.000 1.051 200 V CA 1.464 63.728 62.300 -0.060 0.000 1.048 200 V CB -0.761 31.126 31.823 0.107 0.000 0.666 200 V HN 0.584 nan 8.190 nan 0.000 0.456 201 N N 0.718 119.405 118.700 -0.023 0.000 2.166 201 N HA -0.185 4.558 4.740 0.005 0.000 0.186 201 N C 1.819 177.340 175.510 0.018 0.000 1.019 201 N CA 1.710 54.787 53.050 0.044 0.000 0.856 201 N CB 0.052 38.559 38.487 0.034 0.000 0.993 201 N HN 0.470 nan 8.380 nan 0.000 0.426 202 A N 1.579 124.275 122.820 -0.205 0.000 1.929 202 A HA -0.035 4.288 4.320 0.005 0.000 0.216 202 A C 2.349 179.905 177.584 -0.047 0.000 1.176 202 A CA 0.517 52.418 52.037 -0.227 0.000 0.628 202 A CB -0.599 18.020 19.000 -0.634 0.000 0.816 202 A HN 0.405 nan 8.150 nan 0.000 0.444 203 L N -0.601 120.592 121.223 -0.050 0.000 1.976 203 L HA -0.167 4.176 4.340 0.005 0.000 0.209 203 L C 2.524 179.480 176.870 0.143 0.000 1.071 203 L CA 1.835 56.666 54.840 -0.015 0.000 0.746 203 L CB -0.361 41.688 42.059 -0.017 0.000 0.890 203 L HN 0.331 nan 8.230 nan 0.000 0.432 204 E N 0.128 120.513 120.200 0.308 0.000 2.077 204 E HA -0.200 4.153 4.350 0.005 0.000 0.193 204 E C 2.046 178.945 176.600 0.498 0.000 0.989 204 E CA 1.385 58.095 56.400 0.516 0.000 0.800 204 E CB -0.205 29.778 29.700 0.472 0.000 0.746 204 E HN 0.657 nan 8.360 nan 0.000 0.452 205 A N -0.204 122.821 122.820 0.342 0.000 2.072 205 A HA 0.078 4.401 4.320 0.005 0.000 0.216 205 A C 2.003 179.729 177.584 0.238 0.000 1.156 205 A CA 0.633 52.837 52.037 0.278 0.000 0.701 205 A CB 0.082 19.186 19.000 0.172 0.000 0.816 205 A HN 0.153 nan 8.150 nan 0.000 0.458 206 I N -2.739 117.968 120.570 0.229 0.000 3.878 206 I HA 0.049 4.222 4.170 0.005 0.000 0.273 206 I C 2.259 178.464 176.117 0.145 0.000 1.165 206 I CA -0.104 61.297 61.300 0.167 0.000 1.360 206 I CB -0.119 37.956 38.000 0.125 0.000 1.539 206 I HN 0.036 nan 8.210 nan 0.000 0.447 207 R N 0.760 121.299 120.500 0.066 0.000 2.083 207 R HA -0.138 4.205 4.340 0.005 0.000 0.237 207 R C 2.244 178.490 176.300 -0.091 0.000 1.137 207 R CA 1.702 57.792 56.100 -0.017 0.000 0.951 207 R CB -0.539 29.691 30.300 -0.117 0.000 0.851 207 R HN 0.172 nan 8.270 nan 0.000 0.434 208 F N 0.069 119.928 119.950 -0.150 0.000 2.171 208 F HA -0.151 4.379 4.527 0.005 0.000 0.300 208 F C 2.086 177.256 175.800 -1.050 0.000 1.090 208 F CA 0.975 58.637 58.000 -0.564 0.000 1.293 208 F CB -0.673 38.004 39.000 -0.538 0.000 1.013 208 F HN -0.040 nan 8.300 nan 0.000 0.486 209 Y N -0.859 119.235 120.300 -0.343 0.000 2.224 209 Y HA -0.196 4.357 4.550 0.005 0.000 0.289 209 Y C 2.487 178.487 175.900 0.167 0.000 1.146 209 Y CA 1.279 59.316 58.100 -0.106 0.000 1.182 209 Y CB -1.022 37.562 38.460 0.206 0.000 0.983 209 Y HN -0.195 nan 8.280 nan 0.000 0.524 210 V N -0.465 119.634 119.914 0.309 0.000 2.358 210 V HA -0.295 3.828 4.120 0.005 0.000 0.246 210 V C 2.465 178.669 176.094 0.183 0.000 1.047 210 V CA 2.003 64.511 62.300 0.346 0.000 1.035 210 V CB -1.046 30.922 31.823 0.241 0.000 0.658 210 V HN 0.574 nan 8.190 nan 0.000 0.452 211 S N 0.287 116.011 115.700 0.039 0.000 2.382 211 S HA -0.204 4.269 4.470 0.005 0.000 0.228 211 S C 1.958 176.622 174.600 0.107 0.000 1.027 211 S CA 1.525 59.746 58.200 0.036 0.000 0.991 211 S CB -0.623 62.576 63.200 -0.002 0.000 0.823 211 S HN 0.420 nan 8.310 nan 0.000 0.469 212 F N 2.658 122.627 119.950 0.032 0.000 2.171 212 F HA 0.203 4.733 4.527 0.005 0.000 0.300 212 F C 2.938 178.711 175.800 -0.045 0.000 1.090 212 F CA -0.107 57.809 58.000 -0.140 0.000 1.293 212 F CB -1.569 37.400 39.000 -0.052 0.000 1.013 212 F HN 0.363 nan 8.300 nan 0.000 0.486 213 A N -0.652 122.337 122.820 0.282 0.000 1.902 213 A HA -0.197 4.126 4.320 0.005 0.000 0.217 213 A C 2.444 180.206 177.584 0.297 0.000 1.181 213 A CA 1.805 53.974 52.037 0.220 0.000 0.623 213 A CB -1.477 17.456 19.000 -0.112 0.000 0.818 213 A HN 0.448 nan 8.150 nan 0.000 0.443 214 C N -0.865 118.580 119.300 0.241 0.000 2.413 214 C HA -0.080 4.383 4.460 0.005 0.000 0.276 214 C C 3.306 178.490 174.990 0.323 0.000 1.236 214 C CA 1.411 60.596 59.018 0.278 0.000 1.735 214 C CB -1.266 26.623 27.740 0.248 0.000 2.031 214 C HN 0.626 nan 8.230 nan 0.000 0.474 215 S N 0.512 116.302 115.700 0.150 0.000 2.356 215 S HA -0.121 4.352 4.470 0.005 0.000 0.223 215 S C 1.375 176.021 174.600 0.077 0.000 1.032 215 S CA 1.529 59.760 58.200 0.051 0.000 1.005 215 S CB -0.434 62.567 63.200 -0.331 0.000 0.867 215 S HN 0.544 nan 8.310 nan 0.000 0.449 216 F N 1.858 121.841 119.950 0.056 0.000 2.451 216 F HA 0.111 4.641 4.527 0.005 0.000 0.299 216 F C 2.325 177.985 175.800 -0.233 0.000 1.101 216 F CA -0.088 57.752 58.000 -0.266 0.000 1.436 216 F CB -1.085 37.693 39.000 -0.370 0.000 1.074 216 F HN 0.163 nan 8.300 nan 0.000 0.553 217 A N -0.207 122.695 122.820 0.137 0.000 1.933 217 A HA -0.173 4.150 4.320 0.005 0.000 0.218 217 A C 2.055 179.477 177.584 -0.270 0.000 1.175 217 A CA 1.419 53.339 52.037 -0.195 0.000 0.628 217 A CB -1.237 17.672 19.000 -0.151 0.000 0.814 217 A HN 0.304 nan 8.150 nan 0.000 0.444 218 F N 0.169 120.091 119.950 -0.046 0.000 2.146 218 F HA -0.070 4.460 4.527 0.005 0.000 0.298 218 F C 2.811 178.554 175.800 -0.095 0.000 1.096 218 F CA 1.017 58.991 58.000 -0.044 0.000 1.275 218 F CB -0.529 38.490 39.000 0.032 0.000 1.008 218 F HN 0.252 nan 8.300 nan 0.000 0.480 219 A N -0.108 122.728 122.820 0.027 0.000 1.940 219 A HA -0.201 4.122 4.320 0.005 0.000 0.219 219 A C 2.160 179.751 177.584 0.012 0.000 1.176 219 A CA 1.706 53.680 52.037 -0.105 0.000 0.631 219 A CB -0.620 17.976 19.000 -0.673 0.000 0.814 219 A HN 0.313 nan 8.150 nan 0.000 0.446 220 E N -0.311 119.844 120.200 -0.074 0.000 2.204 220 E HA -0.148 4.205 4.350 0.005 0.000 0.195 220 E C 1.696 178.275 176.600 -0.036 0.000 0.990 220 E CA 0.865 57.267 56.400 0.003 0.000 0.821 220 E CB -0.147 29.360 29.700 -0.321 0.000 0.750 220 E HN 0.603 nan 8.360 nan 0.000 0.477 221 R N 0.467 120.932 120.500 -0.058 0.000 2.334 221 R HA 0.035 4.378 4.340 0.005 0.000 0.220 221 R C 0.160 176.468 176.300 0.013 0.000 0.917 221 R CA 0.147 56.221 56.100 -0.043 0.000 1.073 221 R CB 0.127 30.384 30.300 -0.072 0.000 1.056 221 R HN 0.144 nan 8.270 nan 0.000 0.506 222 E N -0.641 119.591 120.200 0.053 0.000 3.496 222 E HA -0.243 4.110 4.350 0.005 0.000 0.300 222 E C -0.496 176.139 176.600 0.057 0.000 0.877 222 E CA 0.495 56.936 56.400 0.069 0.000 1.050 222 E CB -1.837 27.890 29.700 0.044 0.000 1.532 222 E HN 0.338 nan 8.360 nan 0.000 0.447 223 L N 0.461 121.722 121.223 0.064 0.000 2.352 223 L HA 0.400 4.743 4.340 0.005 0.000 0.269 223 L C 0.869 177.760 176.870 0.036 0.000 1.034 223 L CA -1.207 53.663 54.840 0.050 0.000 0.806 223 L CB 0.627 42.740 42.059 0.089 0.000 1.244 223 L HN 0.035 nan 8.230 nan 0.000 0.447 224 M N 1.044 120.618 119.600 -0.043 0.000 2.516 224 M HA -0.181 4.302 4.480 0.005 0.000 0.183 224 M C 0.847 177.147 176.300 0.001 0.000 0.928 224 M CA 0.566 55.812 55.300 -0.091 0.000 0.573 224 M CB -1.608 30.857 32.600 -0.224 0.000 1.126 224 M HN 0.681 nan 8.290 nan 0.000 0.859 225 E N -0.255 119.959 120.200 0.024 0.000 2.216 225 E HA 0.000 4.353 4.350 0.005 0.000 0.192 225 E C 1.921 178.557 176.600 0.061 0.000 0.988 225 E CA 1.342 57.783 56.400 0.068 0.000 0.834 225 E CB 0.198 29.943 29.700 0.074 0.000 0.772 225 E HN 0.823 nan 8.360 nan 0.000 0.479 226 G N 1.882 110.698 108.800 0.027 0.000 2.414 226 G HA2 -0.328 3.635 3.960 0.005 0.000 0.215 226 G HA3 -0.328 3.635 3.960 0.005 0.000 0.215 226 G C 1.509 176.430 174.900 0.036 0.000 1.188 226 G CA 0.952 46.068 45.100 0.027 0.000 0.783 226 G HN 0.276 nan 8.290 nan 0.000 0.537 227 N N 1.101 119.825 118.700 0.038 0.000 2.036 227 N HA -0.104 4.639 4.740 0.005 0.000 0.195 227 N C 2.398 177.931 175.510 0.037 0.000 1.037 227 N CA 2.189 55.281 53.050 0.070 0.000 0.855 227 N CB -0.401 38.185 38.487 0.165 0.000 1.033 227 N HN 0.256 nan 8.380 nan 0.000 0.423 228 A N 0.428 123.290 122.820 0.070 0.000 1.892 228 A HA -0.230 4.093 4.320 0.005 0.000 0.218 228 A C 2.123 179.818 177.584 0.185 0.000 1.188 228 A CA 1.810 53.939 52.037 0.154 0.000 0.631 228 A CB -0.678 18.436 19.000 0.190 0.000 0.822 228 A HN 0.435 nan 8.150 nan 0.000 0.447 229 K N -0.718 119.740 120.400 0.096 0.000 2.032 229 K HA -0.102 4.221 4.320 0.005 0.000 0.209 229 K C 1.852 178.367 176.600 -0.142 0.000 1.048 229 K CA 1.677 57.971 56.287 0.012 0.000 0.927 229 K CB -0.373 32.125 32.500 -0.002 0.000 0.712 229 K HN 0.560 nan 8.250 nan 0.000 0.441 230 I N 1.028 121.508 120.570 -0.151 0.000 2.252 230 I HA -0.267 3.906 4.170 0.005 0.000 0.245 230 I C 2.043 177.932 176.117 -0.379 0.000 1.102 230 I CA 0.781 61.894 61.300 -0.311 0.000 1.385 230 I CB -0.187 37.748 38.000 -0.109 0.000 1.064 230 I HN 0.133 nan 8.210 nan 0.000 0.414 231 I N 0.803 121.229 120.570 -0.240 0.000 2.286 231 I HA -0.243 3.930 4.170 0.005 0.000 0.248 231 I C 2.585 178.498 176.117 -0.339 0.000 1.115 231 I CA 1.575 62.644 61.300 -0.386 0.000 1.392 231 I CB -1.263 36.361 38.000 -0.627 0.000 1.065 231 I HN 0.297 nan 8.210 nan 0.000 0.418 232 R N 0.477 120.955 120.500 -0.036 0.000 2.075 232 R HA -0.090 4.253 4.340 0.005 0.000 0.232 232 R C 2.385 178.478 176.300 -0.346 0.000 1.126 232 R CA 0.991 57.069 56.100 -0.036 0.000 0.963 232 R CB -0.412 29.911 30.300 0.039 0.000 0.858 232 R HN 0.311 nan 8.270 nan 0.000 0.435 233 L N 0.681 121.569 121.223 -0.558 0.000 2.046 233 L HA -0.187 4.156 4.340 0.005 0.000 0.208 233 L C 2.503 178.999 176.870 -0.624 0.000 1.077 233 L CA 1.265 55.600 54.840 -0.842 0.000 0.747 233 L CB -0.421 40.584 42.059 -1.757 0.000 0.896 233 L HN 0.184 nan 8.230 nan 0.000 0.432 234 I N -0.091 120.106 120.570 -0.621 0.000 2.142 234 I HA -0.306 3.867 4.170 0.005 0.000 0.240 234 I C 2.852 178.632 176.117 -0.560 0.000 1.078 234 I CA 1.319 62.261 61.300 -0.597 0.000 1.343 234 I CB -0.651 36.923 38.000 -0.711 0.000 1.046 234 I HN 0.230 nan 8.210 nan 0.000 0.405 235 A N 0.820 123.187 122.820 -0.754 0.000 1.948 235 A HA -0.286 4.037 4.320 0.005 0.000 0.220 235 A C 2.425 179.885 177.584 -0.207 0.000 1.177 235 A CA 2.039 53.693 52.037 -0.639 0.000 0.636 235 A CB -0.786 17.837 19.000 -0.627 0.000 0.815 235 A HN 0.380 nan 8.150 nan 0.000 0.449 236 R N -0.619 119.742 120.500 -0.231 0.000 2.120 236 R HA -0.165 4.178 4.340 0.005 0.000 0.234 236 R C 1.214 177.517 176.300 0.005 0.000 1.123 236 R CA 1.796 57.799 56.100 -0.160 0.000 0.975 236 R CB -0.219 29.850 30.300 -0.386 0.000 0.866 236 R HN 0.498 nan 8.270 nan 0.000 0.446 237 D N -0.009 120.395 120.400 0.005 0.000 2.120 237 D HA -0.036 4.607 4.640 0.005 0.000 0.202 237 D C 1.768 177.869 176.300 -0.331 0.000 0.972 237 D CA 1.373 55.399 54.000 0.044 0.000 0.837 237 D CB -0.367 40.614 40.800 0.302 0.000 0.989 237 D HN 0.309 nan 8.370 nan 0.000 0.469 238 A N 1.346 124.020 122.820 -0.242 0.000 1.917 238 A HA -0.176 4.147 4.320 0.005 0.000 0.219 238 A C 2.310 179.991 177.584 0.163 0.000 1.182 238 A CA 2.517 54.512 52.037 -0.070 0.000 0.633 238 A CB -0.817 18.252 19.000 0.114 0.000 0.819 238 A HN 0.243 nan 8.150 nan 0.000 0.448 239 A N -0.434 122.518 122.820 0.220 0.000 1.940 239 A HA -0.056 4.267 4.320 0.005 0.000 0.219 239 A C 2.145 179.855 177.584 0.211 0.000 1.176 239 A CA 1.566 53.767 52.037 0.275 0.000 0.631 239 A CB -0.542 18.609 19.000 0.252 0.000 0.814 239 A HN 0.511 nan 8.150 nan 0.000 0.446 240 L N -1.744 119.600 121.223 0.201 0.000 2.109 240 L HA -0.135 4.208 4.340 0.005 0.000 0.207 240 L C 2.478 179.540 176.870 0.319 0.000 1.086 240 L CA 1.272 56.252 54.840 0.234 0.000 0.760 240 L CB -0.848 41.420 42.059 0.347 0.000 0.910 240 L HN 0.547 nan 8.230 nan 0.000 0.437 241 H N 0.408 119.593 119.070 0.191 0.000 2.321 241 H HA -0.182 4.377 4.556 0.005 0.000 0.300 241 H C 2.291 177.602 175.328 -0.029 0.000 1.087 241 H CA 1.480 57.493 56.048 -0.057 0.000 1.319 241 H CB -0.097 29.635 29.762 -0.050 0.000 1.379 241 H HN 0.288 nan 8.280 nan 0.000 0.501 242 L N -0.469 120.904 121.223 0.249 0.000 2.201 242 L HA -0.018 4.325 4.340 0.005 0.000 0.212 242 L C 2.066 179.028 176.870 0.154 0.000 1.105 242 L CA 1.500 56.460 54.840 0.201 0.000 0.775 242 L CB -0.821 41.377 42.059 0.232 0.000 0.913 242 L HN -0.009 nan 8.230 nan 0.000 0.440 243 T N 0.550 115.192 114.554 0.147 0.000 2.746 243 T HA -0.049 4.304 4.350 0.005 0.000 0.267 243 T C 1.896 176.673 174.700 0.127 0.000 1.039 243 T CA 1.461 63.639 62.100 0.130 0.000 1.142 243 T CB -0.907 67.992 68.868 0.051 0.000 0.866 243 T HN 0.629 nan 8.240 nan 0.000 0.444 244 G N 1.799 110.648 108.800 0.082 0.000 2.421 244 G HA2 -0.255 3.708 3.960 0.005 0.000 0.216 244 G HA3 -0.255 3.708 3.960 0.005 0.000 0.216 244 G C 1.864 176.912 174.900 0.246 0.000 1.171 244 G CA 1.723 46.910 45.100 0.145 0.000 0.775 244 G HN 0.608 nan 8.290 nan 0.000 0.543 245 T N -1.069 113.576 114.554 0.152 0.000 2.821 245 T HA -0.074 4.279 4.350 0.005 0.000 0.267 245 T C 2.247 177.039 174.700 0.153 0.000 1.046 245 T CA 1.502 63.707 62.100 0.175 0.000 1.139 245 T CB -0.325 68.631 68.868 0.147 0.000 0.871 245 T HN 0.396 nan 8.240 nan 0.000 0.454 246 Q N 0.090 119.968 119.800 0.129 0.000 2.084 246 Q HA -0.137 4.206 4.340 0.005 0.000 0.202 246 Q C 2.468 178.470 176.000 0.003 0.000 0.978 246 Q CA 1.532 57.370 55.803 0.057 0.000 0.844 246 Q CB -0.281 28.476 28.738 0.031 0.000 0.898 246 Q HN 0.706 nan 8.270 nan 0.000 0.426 247 H N -0.179 118.902 119.070 0.020 0.000 2.357 247 H HA -0.065 4.494 4.556 0.005 0.000 0.301 247 H C 2.131 177.492 175.328 0.055 0.000 1.082 247 H CA 1.295 57.320 56.048 -0.038 0.000 1.342 247 H CB 0.027 29.656 29.762 -0.221 0.000 1.389 247 H HN 0.279 nan 8.280 nan 0.000 0.511 248 M N 0.225 120.018 119.600 0.322 0.000 2.065 248 M HA -0.185 4.298 4.480 0.005 0.000 0.259 248 M C 2.530 178.965 176.300 0.225 0.000 1.069 248 M CA 1.478 56.997 55.300 0.364 0.000 1.110 248 M CB -0.247 32.603 32.600 0.417 0.000 1.328 248 M HN 0.130 nan 8.290 nan 0.000 0.405 249 L N -0.330 120.990 121.223 0.161 0.000 2.012 249 L HA -0.259 4.084 4.340 0.005 0.000 0.210 249 L C 1.973 178.926 176.870 0.139 0.000 1.073 249 L CA 1.604 56.525 54.840 0.135 0.000 0.748 249 L CB -0.850 41.233 42.059 0.040 0.000 0.891 249 L HN 0.433 nan 8.230 nan 0.000 0.431 250 N N -0.281 118.447 118.700 0.045 0.000 2.142 250 N HA -0.143 4.600 4.740 0.005 0.000 0.186 250 N C 1.969 177.484 175.510 0.008 0.000 1.023 250 N CA 0.722 53.770 53.050 -0.003 0.000 0.852 250 N CB -0.051 38.364 38.487 -0.120 0.000 0.998 250 N HN 0.229 nan 8.380 nan 0.000 0.424 251 L N 0.962 122.180 121.223 -0.007 0.000 2.046 251 L HA -0.153 4.190 4.340 0.005 0.000 0.208 251 L C 2.173 179.076 176.870 0.055 0.000 1.077 251 L CA 0.851 55.672 54.840 -0.031 0.000 0.747 251 L CB -0.344 41.595 42.059 -0.200 0.000 0.896 251 L HN 0.238 nan 8.230 nan 0.000 0.432 252 L N -0.616 120.684 121.223 0.130 0.000 2.017 252 L HA -0.245 4.098 4.340 0.005 0.000 0.208 252 L C 2.794 179.739 176.870 0.124 0.000 1.073 252 L CA 1.264 56.212 54.840 0.180 0.000 0.745 252 L CB -0.446 41.794 42.059 0.301 0.000 0.894 252 L HN 0.238 nan 8.230 nan 0.000 0.432 253 R N 0.455 121.031 120.500 0.127 0.000 2.096 253 R HA -0.175 4.168 4.340 0.005 0.000 0.235 253 R C 2.541 178.869 176.300 0.046 0.000 1.127 253 R CA 1.541 57.684 56.100 0.072 0.000 0.968 253 R CB -0.311 30.042 30.300 0.088 0.000 0.861 253 R HN 0.432 nan 8.270 nan 0.000 0.440 254 S N -1.044 114.687 115.700 0.051 0.000 2.440 254 S HA -0.051 4.422 4.470 0.005 0.000 0.238 254 S C 1.631 176.262 174.600 0.050 0.000 1.010 254 S CA 1.247 59.473 58.200 0.044 0.000 0.972 254 S CB -0.456 62.773 63.200 0.049 0.000 0.774 254 S HN 0.690 nan 8.310 nan 0.000 0.501 255 G N 0.448 109.283 108.800 0.059 0.000 2.205 255 G HA2 -0.263 3.700 3.960 0.005 0.000 0.261 255 G HA3 -0.263 3.700 3.960 0.005 0.000 0.261 255 G C 1.037 175.987 174.900 0.084 0.000 0.980 255 G CA 0.478 45.614 45.100 0.059 0.000 0.632 255 G HN 1.436 nan 8.290 nan 0.000 0.533 256 A N -0.444 122.440 122.820 0.106 0.000 2.067 256 A HA 0.341 4.663 4.320 0.005 0.000 0.219 256 A C 1.473 179.179 177.584 0.203 0.000 1.158 256 A CA 2.325 54.450 52.037 0.146 0.000 0.661 256 A CB -0.192 18.913 19.000 0.176 0.000 0.801 256 A HN 0.610 nan 8.150 nan 0.000 0.452 257 D N -0.874 119.650 120.400 0.206 0.000 2.733 257 D HA 0.193 4.835 4.640 0.005 0.000 0.239 257 D C -0.222 176.182 176.300 0.173 0.000 1.225 257 D CA -0.285 53.861 54.000 0.242 0.000 1.168 257 D CB 0.214 41.177 40.800 0.272 0.000 1.110 257 D HN 0.031 nan 8.370 nan 0.000 0.440 258 D N -0.200 120.307 120.400 0.180 0.000 2.363 258 D HA 0.067 4.710 4.640 0.005 0.000 0.263 258 D C -1.738 174.618 176.300 0.094 0.000 1.258 258 D CA -1.446 52.639 54.000 0.141 0.000 0.907 258 D CB 1.295 42.200 40.800 0.174 0.000 1.107 258 D HN -0.025 nan 8.370 nan 0.000 0.495 259 P HA -0.187 nan 4.420 nan 0.000 0.216 259 P C 1.155 178.464 177.300 0.014 0.000 1.150 259 P CA 1.048 64.171 63.100 0.039 0.000 0.843 259 P CB 0.204 31.924 31.700 0.033 0.000 0.787 260 E N -1.074 119.133 120.200 0.011 0.000 2.160 260 E HA -0.175 4.178 4.350 0.005 0.000 0.195 260 E C 1.927 178.500 176.600 -0.044 0.000 0.991 260 E CA 1.133 57.519 56.400 -0.023 0.000 0.810 260 E CB -0.342 29.337 29.700 -0.036 0.000 0.742 260 E HN 0.008 nan 8.360 nan 0.000 0.466 261 M N -0.012 119.584 119.600 -0.007 0.000 2.159 261 M HA -0.101 4.382 4.480 0.005 0.000 0.263 261 M C 2.345 178.582 176.300 -0.106 0.000 1.063 261 M CA 1.343 56.625 55.300 -0.031 0.000 1.110 261 M CB -0.799 31.856 32.600 0.092 0.000 1.374 261 M HN 0.234 nan 8.290 nan 0.000 0.411 262 A N 0.092 122.884 122.820 -0.047 0.000 1.930 262 A HA -0.150 4.173 4.320 0.005 0.000 0.217 262 A C 2.001 179.527 177.584 -0.096 0.000 1.175 262 A CA 1.440 53.442 52.037 -0.057 0.000 0.627 262 A CB -0.555 18.441 19.000 -0.007 0.000 0.815 262 A HN 0.578 nan 8.150 nan 0.000 0.443 263 E N -0.291 119.858 120.200 -0.085 0.000 2.072 263 E HA -0.132 4.221 4.350 0.005 0.000 0.191 263 E C 1.827 178.347 176.600 -0.133 0.000 0.985 263 E CA 1.107 57.455 56.400 -0.086 0.000 0.801 263 E CB -0.288 29.372 29.700 -0.066 0.000 0.750 263 E HN 0.673 nan 8.360 nan 0.000 0.452 264 I N 1.386 121.845 120.570 -0.186 0.000 2.179 264 I HA -0.291 3.882 4.170 0.005 0.000 0.242 264 I C 2.557 178.436 176.117 -0.396 0.000 1.088 264 I CA 1.050 62.195 61.300 -0.258 0.000 1.357 264 I CB -0.245 37.588 38.000 -0.278 0.000 1.051 264 I HN 0.084 nan 8.210 nan 0.000 0.409 265 A N 0.240 122.712 122.820 -0.580 0.000 1.908 265 A HA -0.295 4.028 4.320 0.005 0.000 0.218 265 A C 2.181 179.653 177.584 -0.186 0.000 1.181 265 A CA 2.256 53.917 52.037 -0.627 0.000 0.627 265 A CB -0.603 18.135 19.000 -0.436 0.000 0.818 265 A HN 0.470 nan 8.150 nan 0.000 0.445 266 E N 0.048 120.169 120.200 -0.130 0.000 2.015 266 E HA -0.200 4.153 4.350 0.005 0.000 0.191 266 E C 1.945 178.514 176.600 -0.052 0.000 0.991 266 E CA 1.781 58.146 56.400 -0.060 0.000 0.802 266 E CB -0.426 29.242 29.700 -0.052 0.000 0.759 266 E HN 0.641 nan 8.360 nan 0.000 0.447 267 E N -1.029 119.127 120.200 -0.072 0.000 2.130 267 E HA -0.199 4.154 4.350 0.005 0.000 0.196 267 E C 1.327 177.909 176.600 -0.031 0.000 0.998 267 E CA 1.452 57.821 56.400 -0.052 0.000 0.806 267 E CB -0.124 29.536 29.700 -0.067 0.000 0.738 267 E HN 0.376 nan 8.360 nan 0.000 0.459 268 C N 0.866 120.146 119.300 -0.033 0.000 2.697 268 C HA 0.159 4.622 4.460 0.005 0.000 0.267 268 C C 1.997 177.045 174.990 0.097 0.000 1.278 268 C CA -0.699 58.342 59.018 0.037 0.000 1.708 268 C CB -0.531 27.250 27.740 0.069 0.000 1.860 268 C HN 0.314 nan 8.230 nan 0.000 0.589 269 K N 1.538 121.986 120.400 0.079 0.000 2.189 269 K HA -0.255 4.067 4.320 0.005 0.000 0.207 269 K C 2.010 178.683 176.600 0.122 0.000 1.046 269 K CA 1.816 58.168 56.287 0.109 0.000 0.928 269 K CB -0.093 32.441 32.500 0.056 0.000 0.720 269 K HN 0.502 nan 8.250 nan 0.000 0.458 270 Q N 0.683 120.528 119.800 0.075 0.000 2.123 270 Q HA -0.093 4.250 4.340 0.005 0.000 0.199 270 Q C 1.685 177.772 176.000 0.144 0.000 0.966 270 Q CA 1.426 57.272 55.803 0.072 0.000 0.845 270 Q CB 0.066 28.810 28.738 0.010 0.000 0.907 270 Q HN 0.216 nan 8.270 nan 0.000 0.439 271 E N -0.348 119.929 120.200 0.127 0.000 2.051 271 E HA -0.168 4.185 4.350 0.005 0.000 0.192 271 E C 2.196 178.897 176.600 0.169 0.000 0.991 271 E CA 1.215 57.698 56.400 0.138 0.000 0.799 271 E CB -0.813 28.962 29.700 0.125 0.000 0.748 271 E HN 0.407 nan 8.360 nan 0.000 0.449 272 C N 0.665 120.085 119.300 0.199 0.000 2.388 272 C HA -0.198 4.265 4.460 0.005 0.000 0.277 272 C C 2.564 177.742 174.990 0.313 0.000 1.210 272 C CA 0.918 60.072 59.018 0.227 0.000 1.743 272 C CB -1.352 26.549 27.740 0.268 0.000 2.047 272 C HN 0.453 nan 8.230 nan 0.000 0.458 273 Y N 2.180 122.574 120.300 0.158 0.000 2.081 273 Y HA -0.242 4.311 4.550 0.005 0.000 0.280 273 Y C 2.214 178.190 175.900 0.127 0.000 1.163 273 Y CA 2.279 60.454 58.100 0.124 0.000 1.135 273 Y CB -0.478 38.003 38.460 0.035 0.000 0.970 273 Y HN 0.360 nan 8.280 nan 0.000 0.498 274 D N 0.072 120.665 120.400 0.322 0.000 2.182 274 D HA -0.171 4.472 4.640 0.005 0.000 0.201 274 D C 2.109 178.483 176.300 0.123 0.000 0.986 274 D CA 1.695 55.817 54.000 0.204 0.000 0.847 274 D CB -0.583 40.315 40.800 0.164 0.000 0.942 274 D HN 0.528 nan 8.370 nan 0.000 0.467 275 L N -1.869 119.421 121.223 0.111 0.000 2.109 275 L HA 0.034 4.377 4.340 0.005 0.000 0.207 275 L C 2.058 178.916 176.870 -0.021 0.000 1.086 275 L CA 1.412 56.273 54.840 0.034 0.000 0.760 275 L CB -1.176 40.883 42.059 -0.000 0.000 0.910 275 L HN -0.194 nan 8.230 nan 0.000 0.437 276 F N 0.091 120.006 119.950 -0.058 0.000 2.146 276 F HA -0.091 4.438 4.527 0.004 0.000 0.298 276 F C 2.442 178.197 175.800 -0.074 0.000 1.096 276 F CA 1.659 59.610 58.000 -0.081 0.000 1.275 276 F CB -0.534 38.377 39.000 -0.149 0.000 1.008 276 F HN -0.098 nan 8.300 nan 0.000 0.480 277 V N -0.221 119.733 119.914 0.067 0.000 2.343 277 V HA -0.307 3.816 4.120 0.005 0.000 0.247 277 V C 2.404 178.548 176.094 0.084 0.000 1.051 277 V CA 2.137 64.436 62.300 -0.001 0.000 1.036 277 V CB -0.588 31.177 31.823 -0.096 0.000 0.654 277 V HN 0.388 nan 8.190 nan 0.000 0.451 278 Q N -0.399 119.445 119.800 0.073 0.000 2.172 278 Q HA -0.143 4.200 4.340 0.005 0.000 0.200 278 Q C 2.221 178.261 176.000 0.067 0.000 0.964 278 Q CA 1.679 57.525 55.803 0.071 0.000 0.855 278 Q CB -0.083 28.691 28.738 0.061 0.000 0.918 278 Q HN 0.633 nan 8.270 nan 0.000 0.444 279 A N 0.818 123.670 122.820 0.054 0.000 1.897 279 A HA -0.024 4.299 4.320 0.005 0.000 0.215 279 A C 2.316 179.944 177.584 0.074 0.000 1.181 279 A CA 1.495 53.554 52.037 0.036 0.000 0.620 279 A CB -0.828 18.157 19.000 -0.025 0.000 0.821 279 A HN 0.491 nan 8.150 nan 0.000 0.443 280 A N -0.595 122.305 122.820 0.133 0.000 1.892 280 A HA -0.284 4.039 4.320 0.005 0.000 0.218 280 A C 2.171 179.831 177.584 0.127 0.000 1.188 280 A CA 2.347 54.479 52.037 0.158 0.000 0.631 280 A CB -0.661 18.534 19.000 0.324 0.000 0.822 280 A HN 0.555 nan 8.150 nan 0.000 0.447 281 Q N -0.317 119.569 119.800 0.144 0.000 2.170 281 Q HA -0.206 4.137 4.340 0.005 0.000 0.203 281 Q C 2.093 178.147 176.000 0.090 0.000 0.976 281 Q CA 2.220 58.094 55.803 0.119 0.000 0.858 281 Q CB -0.385 28.422 28.738 0.115 0.000 0.907 281 Q HN 0.785 nan 8.270 nan 0.000 0.433 282 Q N -0.506 119.336 119.800 0.070 0.000 2.079 282 Q HA -0.152 4.191 4.340 0.005 0.000 0.200 282 Q C 1.939 177.969 176.000 0.050 0.000 0.974 282 Q CA 1.276 57.108 55.803 0.050 0.000 0.840 282 Q CB -0.019 28.731 28.738 0.019 0.000 0.898 282 Q HN 0.368 nan 8.270 nan 0.000 0.430 283 E N 1.002 121.224 120.200 0.036 0.000 2.110 283 E HA -0.157 4.196 4.350 0.005 0.000 0.193 283 E C 1.733 178.411 176.600 0.129 0.000 0.988 283 E CA 1.090 57.510 56.400 0.033 0.000 0.804 283 E CB 0.016 29.737 29.700 0.036 0.000 0.745 283 E HN 0.321 nan 8.360 nan 0.000 0.458 284 K N 0.503 120.971 120.400 0.114 0.000 2.031 284 K HA -0.104 4.219 4.320 0.005 0.000 0.205 284 K C 1.751 178.440 176.600 0.148 0.000 1.049 284 K CA 1.179 57.541 56.287 0.125 0.000 0.939 284 K CB -0.037 32.516 32.500 0.088 0.000 0.717 284 K HN -0.009 nan 8.250 nan 0.000 0.438 285 D N 0.428 120.906 120.400 0.131 0.000 2.182 285 D HA -0.228 4.415 4.640 0.005 0.000 0.201 285 D C 1.372 177.768 176.300 0.159 0.000 0.986 285 D CA 0.634 54.708 54.000 0.124 0.000 0.847 285 D CB -0.320 40.537 40.800 0.096 0.000 0.942 285 D HN 0.401 nan 8.370 nan 0.000 0.467 286 W N 2.016 123.300 121.300 -0.027 0.000 2.350 286 W HA -0.227 4.436 4.660 0.005 0.000 0.289 286 W C 1.908 178.427 176.519 0.001 0.000 1.215 286 W CA 1.560 58.871 57.345 -0.057 0.000 1.236 286 W CB -0.109 29.245 29.460 -0.176 0.000 1.130 286 W HN -0.011 nan 8.180 nan 0.000 0.541 287 A N 1.256 124.123 122.820 0.080 0.000 1.948 287 A HA -0.296 4.027 4.320 0.005 0.000 0.220 287 A C 1.701 179.289 177.584 0.007 0.000 1.177 287 A CA 2.236 54.314 52.037 0.067 0.000 0.636 287 A CB -1.118 18.090 19.000 0.346 0.000 0.815 287 A HN 0.363 nan 8.150 nan 0.000 0.449 288 D N -1.883 118.529 120.400 0.021 0.000 2.144 288 D HA -0.177 4.466 4.640 0.005 0.000 0.199 288 D C 1.697 177.957 176.300 -0.066 0.000 0.984 288 D CA 1.784 55.797 54.000 0.021 0.000 0.834 288 D CB -0.317 40.508 40.800 0.042 0.000 0.955 288 D HN 0.691 nan 8.370 nan 0.000 0.465 289 Y N 1.256 121.345 120.300 -0.351 0.000 2.206 289 Y HA -0.092 4.461 4.550 0.005 0.000 0.292 289 Y C 2.199 177.779 175.900 -0.533 0.000 1.123 289 Y CA 0.535 58.373 58.100 -0.438 0.000 1.142 289 Y CB -0.398 37.676 38.460 -0.642 0.000 1.006 289 Y HN -0.167 nan 8.280 nan 0.000 0.518 290 L N -0.152 120.504 121.223 -0.945 0.000 2.013 290 L HA -0.237 4.106 4.340 0.005 0.000 0.212 290 L C 1.293 177.700 176.870 -0.772 0.000 1.073 290 L CA 2.021 56.219 54.840 -1.069 0.000 0.753 290 L CB -1.060 40.187 42.059 -1.354 0.000 0.890 290 L HN 0.246 nan 8.230 nan 0.000 0.432 291 F N -1.344 118.523 119.950 -0.139 0.000 2.645 291 F HA 0.235 4.765 4.527 0.005 0.000 0.300 291 F C 2.053 177.799 175.800 -0.090 0.000 1.115 291 F CA -0.317 57.650 58.000 -0.055 0.000 1.355 291 F CB -0.676 38.308 39.000 -0.027 0.000 1.026 291 F HN -0.053 nan 8.300 nan 0.000 0.536 292 R N 1.190 121.642 120.500 -0.079 0.000 2.133 292 R HA -0.204 4.139 4.340 0.005 0.000 0.245 292 R C 0.676 176.895 176.300 -0.135 0.000 1.137 292 R CA 2.062 58.068 56.100 -0.158 0.000 0.947 292 R CB -0.527 29.550 30.300 -0.372 0.000 0.865 292 R HN 0.228 nan 8.270 nan 0.000 0.437 293 D N -0.810 119.498 120.400 -0.154 0.000 2.325 293 D HA 0.234 4.877 4.640 0.005 0.000 0.225 293 D C 0.473 176.721 176.300 -0.086 0.000 1.096 293 D CA 0.816 54.747 54.000 -0.115 0.000 0.844 293 D CB 0.466 41.190 40.800 -0.127 0.000 0.925 293 D HN 0.465 nan 8.370 nan 0.000 0.513 294 G N 0.195 108.988 108.800 -0.013 0.000 2.428 294 G HA2 0.118 4.081 3.960 0.005 0.000 0.681 294 G HA3 0.118 4.081 3.960 0.005 0.000 0.681 294 G C -0.256 174.749 174.900 0.175 0.000 1.340 294 G CA -0.327 44.734 45.100 -0.065 0.000 0.915 294 G HN 0.193 nan 8.290 nan 0.000 0.645 295 S N -0.352 115.399 115.700 0.086 0.000 2.748 295 S HA 0.923 5.396 4.470 0.005 0.000 0.299 295 S C 0.331 175.021 174.600 0.152 0.000 1.119 295 S CA -0.478 57.798 58.200 0.126 0.000 0.997 295 S CB 1.632 64.684 63.200 -0.247 0.000 1.223 295 S HN 0.938 nan 8.310 nan 0.000 0.541 296 M N 0.670 120.310 119.600 0.067 0.000 2.690 296 M HA 0.483 4.966 4.480 0.005 0.000 0.302 296 M C -0.749 175.527 176.300 -0.041 0.000 1.234 296 M CA -1.010 54.312 55.300 0.036 0.000 0.853 296 M CB 1.492 34.072 32.600 -0.035 0.000 1.748 296 M HN 0.464 nan 8.290 nan 0.000 0.469 297 I N 2.058 122.598 120.570 -0.050 0.000 2.683 297 I HA 0.022 4.195 4.170 0.005 0.000 0.286 297 I C 1.382 177.448 176.117 -0.084 0.000 1.175 297 I CA 1.447 62.709 61.300 -0.065 0.000 1.429 297 I CB -0.163 37.799 38.000 -0.063 0.000 1.371 297 I HN 1.070 nan 8.210 nan 0.000 0.569 298 G N 5.488 114.252 108.800 -0.060 0.000 2.189 298 G HA2 -0.285 3.678 3.960 0.005 0.000 0.267 298 G HA3 -0.285 3.678 3.960 0.005 0.000 0.267 298 G C -0.012 174.899 174.900 0.018 0.000 0.975 298 G CA 0.445 45.532 45.100 -0.022 0.000 0.644 298 G HN 0.565 nan 8.290 nan 0.000 0.537 299 L N 1.193 122.397 121.223 -0.031 0.000 2.457 299 L HA 0.731 5.074 4.340 0.005 0.000 0.266 299 L C -0.661 176.082 176.870 -0.211 0.000 0.979 299 L CA -0.335 54.514 54.840 0.015 0.000 0.857 299 L CB 1.297 43.422 42.059 0.109 0.000 1.213 299 L HN 0.506 nan 8.230 nan 0.000 0.418 300 N N 1.891 120.370 118.700 -0.369 0.000 2.972 300 N HA 0.343 5.086 4.740 0.005 0.000 0.262 300 N C 0.216 175.318 175.510 -0.681 0.000 1.478 300 N CA -0.587 51.903 53.050 -0.935 0.000 0.841 300 N CB 0.794 38.979 38.487 -0.503 0.000 1.512 300 N HN 0.314 nan 8.380 nan 0.000 0.548 301 K N -0.430 119.584 120.400 -0.643 0.000 2.074 301 K HA -0.211 4.112 4.320 0.005 0.000 0.209 301 K C 0.429 177.032 176.600 0.006 0.000 1.048 301 K CA 2.162 58.416 56.287 -0.055 0.000 0.926 301 K CB -0.413 32.100 32.500 0.021 0.000 0.713 301 K HN 0.539 nan 8.250 nan 0.000 0.444 302 D N 0.176 120.540 120.400 -0.059 0.000 2.097 302 D HA -0.121 4.522 4.640 0.005 0.000 0.195 302 D C 1.819 178.130 176.300 0.019 0.000 0.989 302 D CA 1.455 55.447 54.000 -0.013 0.000 0.827 302 D CB -0.018 40.763 40.800 -0.033 0.000 0.966 302 D HN 0.228 nan 8.370 nan 0.000 0.456 303 I N 0.447 121.024 120.570 0.011 0.000 2.163 303 I HA -0.220 3.953 4.170 0.005 0.000 0.243 303 I C 2.391 178.588 176.117 0.134 0.000 1.085 303 I CA 0.561 61.898 61.300 0.062 0.000 1.347 303 I CB -0.139 37.896 38.000 0.059 0.000 1.044 303 I HN 0.135 nan 8.210 nan 0.000 0.408 304 L N 0.486 121.810 121.223 0.169 0.000 1.971 304 L HA -0.328 4.015 4.340 0.005 0.000 0.215 304 L C 2.688 179.681 176.870 0.204 0.000 1.072 304 L CA 2.338 57.335 54.840 0.260 0.000 0.758 304 L CB -0.725 41.551 42.059 0.362 0.000 0.889 304 L HN 0.434 nan 8.230 nan 0.000 0.433 305 C N -0.409 118.969 119.300 0.130 0.000 2.413 305 C HA -0.207 4.256 4.460 0.005 0.000 0.276 305 C C 2.694 177.679 174.990 -0.007 0.000 1.248 305 C CA 0.771 59.818 59.018 0.048 0.000 1.742 305 C CB -1.078 26.680 27.740 0.031 0.000 2.017 305 C HN 0.577 nan 8.230 nan 0.000 0.481 306 Q N -1.025 118.793 119.800 0.030 0.000 2.124 306 Q HA -0.216 4.127 4.340 0.005 0.000 0.202 306 Q C 2.049 178.088 176.000 0.065 0.000 0.977 306 Q CA 1.769 57.582 55.803 0.017 0.000 0.850 306 Q CB -0.315 28.446 28.738 0.039 0.000 0.901 306 Q HN 0.840 nan 8.270 nan 0.000 0.429 307 Y N 0.331 120.641 120.300 0.015 0.000 2.200 307 Y HA -0.214 4.339 4.550 0.005 0.000 0.290 307 Y C 1.964 177.920 175.900 0.093 0.000 1.137 307 Y CA 0.976 59.117 58.100 0.070 0.000 1.163 307 Y CB -0.309 38.193 38.460 0.069 0.000 0.988 307 Y HN -0.143 nan 8.280 nan 0.000 0.518 308 V N 0.934 120.793 119.914 -0.093 0.000 2.282 308 V HA -0.345 3.778 4.120 0.005 0.000 0.249 308 V C 2.229 178.119 176.094 -0.340 0.000 1.057 308 V CA 2.462 64.643 62.300 -0.199 0.000 1.032 308 V CB -0.663 31.104 31.823 -0.094 0.000 0.645 308 V HN 0.452 nan 8.190 nan 0.000 0.447 309 E N -0.901 119.015 120.200 -0.473 0.000 2.072 309 E HA -0.249 4.104 4.350 0.005 0.000 0.191 309 E C 2.147 178.591 176.600 -0.259 0.000 0.985 309 E CA 1.600 57.552 56.400 -0.746 0.000 0.801 309 E CB -0.344 28.884 29.700 -0.787 0.000 0.750 309 E HN 0.745 nan 8.360 nan 0.000 0.452 310 Y N 1.679 121.810 120.300 -0.282 0.000 2.081 310 Y HA -0.264 4.289 4.550 0.005 0.000 0.280 310 Y C 2.219 177.979 175.900 -0.233 0.000 1.163 310 Y CA 1.360 59.343 58.100 -0.195 0.000 1.135 310 Y CB -0.293 38.066 38.460 -0.167 0.000 0.970 310 Y HN -0.035 nan 8.280 nan 0.000 0.498 311 I N 0.039 120.291 120.570 -0.529 0.000 2.286 311 I HA -0.215 3.958 4.170 0.005 0.000 0.245 311 I C 2.265 178.180 176.117 -0.336 0.000 1.104 311 I CA 1.853 62.817 61.300 -0.560 0.000 1.397 311 I CB -1.210 36.446 38.000 -0.574 0.000 1.072 311 I HN 0.317 nan 8.210 nan 0.000 0.417 312 T N 1.190 115.624 114.554 -0.201 0.000 2.720 312 T HA -0.172 4.181 4.350 0.005 0.000 0.268 312 T C 1.763 176.376 174.700 -0.146 0.000 1.037 312 T CA 1.657 63.721 62.100 -0.061 0.000 1.144 312 T CB -0.308 68.650 68.868 0.149 0.000 0.864 312 T HN 0.286 nan 8.240 nan 0.000 0.444 313 N N 0.975 119.613 118.700 -0.103 0.000 2.104 313 N HA 0.004 4.747 4.740 0.005 0.000 0.190 313 N C 1.830 177.203 175.510 -0.230 0.000 1.024 313 N CA 0.926 53.894 53.050 -0.136 0.000 0.853 313 N CB -0.515 37.931 38.487 -0.069 0.000 1.008 313 N HN 0.384 nan 8.380 nan 0.000 0.424 314 I N 1.172 121.556 120.570 -0.309 0.000 2.163 314 I HA -0.285 3.888 4.170 0.005 0.000 0.243 314 I C 2.313 178.292 176.117 -0.230 0.000 1.085 314 I CA 1.094 62.221 61.300 -0.288 0.000 1.347 314 I CB -0.095 37.676 38.000 -0.380 0.000 1.044 314 I HN 0.129 nan 8.210 nan 0.000 0.408 315 R N 0.567 120.928 120.500 -0.231 0.000 2.082 315 R HA -0.170 4.173 4.340 0.005 0.000 0.234 315 R C 2.243 178.367 176.300 -0.293 0.000 1.136 315 R CA 1.640 57.630 56.100 -0.183 0.000 0.935 315 R CB -0.878 29.381 30.300 -0.069 0.000 0.842 315 R HN 0.404 nan 8.270 nan 0.000 0.430 316 M N 1.022 120.296 119.600 -0.543 0.000 2.106 316 M HA -0.236 4.247 4.480 0.005 0.000 0.259 316 M C 2.554 178.666 176.300 -0.313 0.000 1.068 316 M CA 1.878 56.782 55.300 -0.660 0.000 1.100 316 M CB -0.529 31.635 32.600 -0.726 0.000 1.351 316 M HN 0.208 nan 8.290 nan 0.000 0.404 317 Q N 0.761 120.424 119.800 -0.228 0.000 2.170 317 Q HA -0.125 4.218 4.340 0.005 0.000 0.203 317 Q C 1.993 177.925 176.000 -0.113 0.000 0.976 317 Q CA 1.629 57.347 55.803 -0.141 0.000 0.858 317 Q CB -0.118 28.550 28.738 -0.117 0.000 0.907 317 Q HN 0.512 nan 8.270 nan 0.000 0.433 318 A N 0.359 123.105 122.820 -0.122 0.000 2.024 318 A HA -0.103 4.220 4.320 0.005 0.000 0.220 318 A C 1.766 179.311 177.584 -0.066 0.000 1.164 318 A CA 1.507 53.493 52.037 -0.084 0.000 0.643 318 A CB -0.372 18.585 19.000 -0.072 0.000 0.806 318 A HN 0.515 nan 8.150 nan 0.000 0.451 319 V N -4.728 115.149 119.914 -0.062 0.000 3.121 319 V HA 0.604 4.727 4.120 0.005 0.000 0.344 319 V C 0.973 177.063 176.094 -0.006 0.000 1.390 319 V CA 0.305 62.595 62.300 -0.017 0.000 1.177 319 V CB -0.793 31.055 31.823 0.041 0.000 1.163 319 V HN 1.433 nan 8.190 nan 0.000 0.484 320 G N 0.905 109.685 108.800 -0.033 0.000 2.160 320 G HA2 -0.226 3.737 3.960 0.005 0.000 0.244 320 G HA3 -0.226 3.737 3.960 0.005 0.000 0.244 320 G C -0.233 174.662 174.900 -0.009 0.000 1.022 320 G CA 0.614 45.704 45.100 -0.017 0.000 0.741 320 G HN 0.601 nan 8.290 nan 0.000 0.508 321 L N -0.090 121.108 121.223 -0.041 0.000 2.352 321 L HA 0.520 4.863 4.340 0.005 0.000 0.269 321 L C 0.362 177.230 176.870 -0.004 0.000 1.034 321 L CA -1.216 53.622 54.840 -0.003 0.000 0.806 321 L CB 0.777 42.805 42.059 -0.051 0.000 1.244 321 L HN -0.010 nan 8.230 nan 0.000 0.447 322 D N 1.365 121.819 120.400 0.092 0.000 2.362 322 D HA 0.294 4.937 4.640 0.005 0.000 0.242 322 D C -0.353 175.994 176.300 0.079 0.000 1.132 322 D CA -0.013 54.040 54.000 0.089 0.000 0.907 322 D CB 1.158 42.024 40.800 0.110 0.000 1.195 322 D HN 0.191 nan 8.370 nan 0.000 0.429 323 L N 2.827 124.055 121.223 0.009 0.000 2.276 323 L HA 0.227 4.570 4.340 0.005 0.000 0.286 323 L C -1.350 175.472 176.870 -0.080 0.000 1.061 323 L CA -1.478 53.319 54.840 -0.072 0.000 0.807 323 L CB 0.935 42.965 42.059 -0.048 0.000 1.177 323 L HN 0.194 nan 8.230 nan 0.000 0.429 324 P HA 0.049 nan 4.420 nan 0.000 0.222 324 P C -0.152 176.878 177.300 -0.450 0.000 1.157 324 P CA 0.807 63.641 63.100 -0.444 0.000 0.816 324 P CB 0.262 31.352 31.700 -1.017 0.000 0.813 325 F N -0.631 119.299 119.950 -0.033 0.000 2.408 325 F HA 0.490 5.021 4.527 0.005 0.000 0.325 325 F C 1.091 176.891 175.800 -0.001 0.000 1.082 325 F CA -1.343 56.649 58.000 -0.012 0.000 1.032 325 F CB -0.114 38.873 39.000 -0.022 0.000 1.259 325 F HN -0.340 nan 8.300 nan 0.000 0.503 326 Q N 1.082 121.027 119.800 0.242 0.000 2.330 326 Q HA 0.143 4.486 4.340 0.005 0.000 0.279 326 Q C -0.407 175.669 176.000 0.126 0.000 1.024 326 Q CA 0.271 56.157 55.803 0.139 0.000 0.900 326 Q CB 0.471 29.279 28.738 0.117 0.000 1.221 326 Q HN 0.707 nan 8.270 nan 0.000 0.396 327 T N 5.414 120.022 114.554 0.089 0.000 2.900 327 T HA 0.523 4.876 4.350 0.005 0.000 0.307 327 T C -0.319 174.435 174.700 0.091 0.000 1.065 327 T CA -0.166 61.983 62.100 0.083 0.000 1.105 327 T CB 0.259 69.162 68.868 0.058 0.000 0.979 327 T HN 0.726 nan 8.240 nan 0.000 0.544 328 R N -0.399 120.174 120.500 0.121 0.000 2.728 328 R HA 0.579 4.922 4.340 0.005 0.000 0.274 328 R C -1.072 175.332 176.300 0.172 0.000 1.032 328 R CA -1.097 55.075 56.100 0.119 0.000 0.866 328 R CB 0.730 31.091 30.300 0.100 0.000 1.263 328 R HN 0.616 nan 8.270 nan 0.000 0.475 329 S N 0.274 116.022 115.700 0.081 0.000 2.693 329 S HA 0.235 4.708 4.470 0.005 0.000 0.276 329 S C 0.063 174.539 174.600 -0.206 0.000 1.192 329 S CA -0.939 57.288 58.200 0.045 0.000 0.994 329 S CB 0.796 64.002 63.200 0.009 0.000 1.012 329 S HN 0.627 nan 8.310 nan 0.000 0.550 330 N N 2.594 120.996 118.700 -0.497 0.000 2.374 330 N HA 0.080 4.823 4.740 0.005 0.000 0.269 330 N C -1.318 173.901 175.510 -0.486 0.000 1.310 330 N CA -1.622 50.817 53.050 -1.019 0.000 0.877 330 N CB 0.485 38.592 38.487 -0.634 0.000 1.096 330 N HN 0.415 nan 8.380 nan 0.000 0.484 331 P HA -0.011 nan 4.420 nan 0.000 0.237 331 P C 0.196 177.387 177.300 -0.182 0.000 1.178 331 P CA 0.951 63.950 63.100 -0.168 0.000 0.766 331 P CB -0.051 31.617 31.700 -0.054 0.000 0.876 332 I N -4.520 115.828 120.570 -0.369 0.000 2.908 332 I HA 0.363 4.536 4.170 0.005 0.000 0.319 332 I C -2.051 173.567 176.117 -0.831 0.000 1.471 332 I CA -2.486 58.385 61.300 -0.714 0.000 0.809 332 I CB 1.299 38.653 38.000 -1.075 0.000 2.186 332 I HN -0.340 nan 8.210 nan 0.000 0.607 333 P HA -0.206 nan 4.420 nan 0.000 0.218 333 P C 1.492 178.711 177.300 -0.135 0.000 1.146 333 P CA 1.723 64.696 63.100 -0.212 0.000 0.820 333 P CB -0.296 31.359 31.700 -0.075 0.000 0.778 334 W N -0.530 120.793 121.300 0.039 0.000 2.525 334 W HA 0.028 4.691 4.660 0.005 0.000 0.259 334 W C 1.638 178.259 176.519 0.170 0.000 1.253 334 W CA -0.131 57.262 57.345 0.081 0.000 1.262 334 W CB -1.588 27.933 29.460 0.101 0.000 1.122 334 W HN -0.060 nan 8.180 nan 0.000 0.607 335 I N 2.226 122.645 120.570 -0.252 0.000 2.614 335 I HA -0.282 3.891 4.170 0.005 0.000 0.258 335 I C 1.844 178.072 176.117 0.184 0.000 1.189 335 I CA 1.138 62.452 61.300 0.024 0.000 1.462 335 I CB -0.241 37.532 38.000 -0.378 0.000 1.092 335 I HN -0.144 nan 8.210 nan 0.000 0.442 336 N N 0.820 119.559 118.700 0.065 0.000 2.137 336 N HA -0.196 4.547 4.740 0.005 0.000 0.190 336 N C 1.660 177.160 175.510 -0.017 0.000 1.017 336 N CA 2.071 55.151 53.050 0.049 0.000 0.859 336 N CB -0.824 37.677 38.487 0.024 0.000 1.002 336 N HN 0.357 nan 8.380 nan 0.000 0.428 337 T N -0.261 114.234 114.554 -0.098 0.000 2.699 337 T HA -0.166 4.187 4.350 0.005 0.000 0.268 337 T C 1.492 175.861 174.700 -0.551 0.000 1.036 337 T CA 1.444 63.315 62.100 -0.381 0.000 1.147 337 T CB -0.385 68.072 68.868 -0.684 0.000 0.862 337 T HN 0.461 nan 8.240 nan 0.000 0.446 338 W N 0.022 121.137 121.300 -0.309 0.000 2.576 338 W HA 0.351 5.013 4.660 0.005 0.000 0.270 338 W C 1.830 178.107 176.519 -0.403 0.000 1.255 338 W CA -0.489 56.492 57.345 -0.608 0.000 1.314 338 W CB -0.462 28.046 29.460 -1.586 0.000 1.101 338 W HN 0.102 nan 8.180 nan 0.000 0.595 339 L N -0.132 121.103 121.223 0.020 0.000 2.162 339 L HA 0.053 4.396 4.340 0.005 0.000 0.205 339 L C 1.250 178.159 176.870 0.066 0.000 1.086 339 L CA 0.475 55.388 54.840 0.121 0.000 0.778 339 L CB -1.096 41.127 42.059 0.275 0.000 0.928 339 L HN -0.182 nan 8.230 nan 0.000 0.446 340 V N 0.000 119.922 119.914 0.013 0.000 2.409 340 V HA 0.000 4.123 4.120 0.005 0.000 0.244 340 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 340 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 340 V HN 0.000 nan 8.190 nan 0.000 0.556