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 2g20_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE NSQSLGGQIV LGGSDPQHYE GNFHYINLIK TGVWQIQMKG DATA SEQUENCE VSVGSSTLLc EDGcLALVDT GASYISGSTS SIEKLMEALG AKKRLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ ESYSSKKLcT LAIHAMDIPP DATA SEQUENCE PTGPTWALGA TFIRKFYTEF DRRNNRIGFA LAR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.616 174.600 0.027 0.000 1.055 3 S CA 0.000 58.223 58.200 0.038 0.000 1.107 3 S CB 0.000 63.217 63.200 0.028 0.000 0.593 4 S N 0.361 116.068 115.700 0.011 0.000 2.566 4 S HA 0.913 5.383 4.470 0.000 0.000 0.298 4 S C -1.116 173.456 174.600 -0.047 0.000 1.083 4 S CA -0.752 57.441 58.200 -0.011 0.000 0.978 4 S CB 1.624 64.841 63.200 0.029 0.000 1.073 4 S HN 0.599 nan 8.310 nan 0.000 0.491 5 V N 2.898 122.744 119.914 -0.112 0.000 2.531 5 V HA 0.424 4.544 4.120 0.000 0.000 0.301 5 V C -0.661 175.382 176.094 -0.085 0.000 1.034 5 V CA -0.877 61.347 62.300 -0.126 0.000 0.865 5 V CB 1.594 33.237 31.823 -0.300 0.000 0.995 5 V HN 0.848 nan 8.190 nan 0.000 0.424 6 I N 5.667 126.228 120.570 -0.015 0.000 2.416 6 I HA 0.327 4.497 4.170 0.000 0.000 0.288 6 I C 0.097 176.222 176.117 0.012 0.000 1.051 6 I CA 0.134 61.444 61.300 0.017 0.000 1.375 6 I CB 0.906 38.928 38.000 0.036 0.000 1.407 6 I HN 0.407 nan 8.210 nan 0.000 0.516 7 L N 5.557 126.793 121.223 0.021 0.000 2.344 7 L HA 0.493 4.833 4.340 0.000 0.000 0.272 7 L C 0.410 177.236 176.870 -0.073 0.000 1.035 7 L CA -0.531 54.313 54.840 0.007 0.000 0.807 7 L CB 1.727 43.845 42.059 0.098 0.000 1.237 7 L HN 0.507 nan 8.230 nan 0.000 0.442 8 T N 1.094 115.474 114.554 -0.290 0.000 2.859 8 T HA 0.218 4.568 4.350 0.000 0.000 0.281 8 T C -0.424 173.977 174.700 -0.498 0.000 1.005 8 T CA -0.499 61.349 62.100 -0.420 0.000 1.025 8 T CB 1.038 69.492 68.868 -0.689 0.000 0.977 8 T HN 0.553 nan 8.240 nan 0.000 0.458 9 N N 2.002 120.498 118.700 -0.339 0.000 2.476 9 N HA 0.279 5.019 4.740 0.000 0.000 0.257 9 N C -1.585 173.787 175.510 -0.229 0.000 0.970 9 N CA -0.505 52.252 53.050 -0.489 0.000 0.938 9 N CB 0.637 38.899 38.487 -0.375 0.000 1.144 9 N HN 0.555 nan 8.380 nan 0.000 0.500 10 Y N 6.129 126.257 120.300 -0.287 0.000 2.417 10 Y HA 0.252 4.802 4.550 0.000 0.000 0.336 10 Y C 0.438 176.297 175.900 -0.069 0.000 0.961 10 Y CA -0.451 57.612 58.100 -0.062 0.000 1.215 10 Y CB 0.351 38.899 38.460 0.147 0.000 1.120 10 Y HN 0.641 nan 8.280 nan 0.000 0.499 11 M N 4.735 124.063 119.600 -0.454 0.000 2.436 11 M HA -0.382 4.098 4.480 0.000 0.000 0.197 11 M C -0.020 176.238 176.300 -0.071 0.000 0.442 11 M CA 1.440 56.541 55.300 -0.332 0.000 0.473 11 M CB -1.347 30.920 32.600 -0.556 0.000 1.685 11 M HN 0.763 nan 8.290 nan 0.000 0.835 12 D N -1.735 118.603 120.400 -0.103 0.000 3.059 12 D HA -0.173 4.468 4.640 0.000 0.000 0.213 12 D C 1.105 177.507 176.300 0.170 0.000 1.144 12 D CA 2.096 56.119 54.000 0.039 0.000 0.975 12 D CB -1.009 39.916 40.800 0.208 0.000 1.125 12 D HN 0.853 nan 8.370 nan 0.000 0.412 13 T N -4.254 110.345 114.554 0.075 0.000 2.975 13 T HA 0.239 4.589 4.350 0.000 0.000 0.257 13 T C 0.595 175.387 174.700 0.153 0.000 1.003 13 T CA -0.155 62.055 62.100 0.184 0.000 0.932 13 T CB 0.679 69.642 68.868 0.158 0.000 1.087 13 T HN 0.102 nan 8.240 nan 0.000 0.512 14 Q N 0.560 120.394 119.800 0.056 0.000 2.294 14 Q HA 0.427 4.767 4.340 0.000 0.000 0.264 14 Q C -2.003 173.965 176.000 -0.053 0.000 0.992 14 Q CA -0.604 55.311 55.803 0.186 0.000 0.747 14 Q CB 1.864 30.915 28.738 0.521 0.000 1.262 14 Q HN 0.430 nan 8.270 nan 0.000 0.452 15 Y N 2.610 122.903 120.300 -0.012 0.000 2.342 15 Y HA 0.409 4.959 4.550 0.000 0.000 0.338 15 Y C -0.602 175.329 175.900 0.052 0.000 0.965 15 Y CA -0.796 57.205 58.100 -0.164 0.000 1.159 15 Y CB 0.754 38.852 38.460 -0.604 0.000 1.157 15 Y HN 0.466 nan 8.280 nan 0.000 0.486 16 Y N 0.263 120.633 120.300 0.116 0.000 2.581 16 Y HA 1.000 5.551 4.550 0.000 0.000 0.345 16 Y C -0.197 175.816 175.900 0.189 0.000 1.036 16 Y CA -1.846 56.329 58.100 0.125 0.000 1.042 16 Y CB 1.333 39.833 38.460 0.067 0.000 1.289 16 Y HN 0.604 nan 8.280 nan 0.000 0.471 17 G N 0.210 109.270 108.800 0.433 0.000 3.042 17 G HA2 0.627 4.587 3.960 0.000 0.000 0.278 17 G HA3 0.627 4.587 3.960 0.000 0.000 0.278 17 G C -1.617 173.485 174.900 0.336 0.000 1.371 17 G CA -1.190 44.117 45.100 0.346 0.000 1.009 17 G HN 0.636 nan 8.290 nan 0.000 0.523 18 E N -0.692 119.656 120.200 0.248 0.000 2.227 18 E HA 0.561 4.911 4.350 0.000 0.000 0.268 18 E C -0.792 175.909 176.600 0.168 0.000 0.907 18 E CA -0.564 55.950 56.400 0.189 0.000 0.786 18 E CB 2.716 32.499 29.700 0.139 0.000 1.191 18 E HN 0.573 nan 8.360 nan 0.000 0.411 19 I N -2.378 118.271 120.570 0.132 0.000 2.802 19 I HA 0.704 4.874 4.170 0.000 0.000 0.298 19 I C -0.351 175.832 176.117 0.109 0.000 1.176 19 I CA -0.978 60.382 61.300 0.099 0.000 1.025 19 I CB 2.269 40.289 38.000 0.033 0.000 1.243 19 I HN 0.495 nan 8.210 nan 0.000 0.424 20 G N 5.566 114.413 108.800 0.079 0.000 2.388 20 G HA2 0.758 4.718 3.960 0.000 0.000 0.330 20 G HA3 0.758 4.718 3.960 0.000 0.000 0.330 20 G C -0.944 174.006 174.900 0.083 0.000 1.142 20 G CA -0.759 44.397 45.100 0.093 0.000 0.908 20 G HN 0.629 nan 8.290 nan 0.000 0.473 21 I N 1.132 121.797 120.570 0.158 0.000 2.582 21 I HA 0.655 4.825 4.170 0.000 0.000 0.292 21 I C 0.616 176.904 176.117 0.284 0.000 1.066 21 I CA -0.375 60.981 61.300 0.094 0.000 1.053 21 I CB 1.973 39.890 38.000 -0.137 0.000 1.241 21 I HN 1.025 nan 8.210 nan 0.000 0.421 22 G N 3.920 112.875 108.800 0.258 0.000 2.796 22 G HA2 -0.130 3.830 3.960 0.000 0.000 0.571 22 G HA3 -0.130 3.830 3.960 0.000 0.000 0.571 22 G C -0.638 174.383 174.900 0.202 0.000 1.370 22 G CA -0.804 44.496 45.100 0.333 0.000 0.856 22 G HN 0.616 nan 8.290 nan 0.000 0.538 23 T N 3.452 118.113 114.554 0.178 0.000 2.906 23 T HA 0.654 5.004 4.350 0.000 0.000 0.302 23 T C -2.143 172.612 174.700 0.091 0.000 1.002 23 T CA -0.432 61.738 62.100 0.116 0.000 0.988 23 T CB 2.497 71.429 68.868 0.106 0.000 0.972 23 T HN 0.692 nan 8.240 nan 0.000 0.447 24 P HA 0.311 nan 4.420 nan 0.000 0.274 24 P C -2.888 174.457 177.300 0.075 0.000 1.246 24 P CA -1.831 61.304 63.100 0.057 0.000 0.795 24 P CB -0.399 31.320 31.700 0.033 0.000 1.006 25 P HA 0.093 nan 4.420 nan 0.000 0.263 25 P C -0.429 176.908 177.300 0.062 0.000 1.195 25 P CA 0.672 63.821 63.100 0.081 0.000 0.762 25 P CB 0.090 31.824 31.700 0.057 0.000 0.799 26 Q N 1.665 121.535 119.800 0.117 0.000 2.290 26 Q HA 0.305 4.645 4.340 0.000 0.000 0.259 26 Q C -0.128 175.829 176.000 -0.072 0.000 0.941 26 Q CA -0.416 55.404 55.803 0.027 0.000 0.912 26 Q CB 1.178 30.037 28.738 0.202 0.000 1.244 26 Q HN 0.340 nan 8.270 nan 0.000 0.441 27 T N 2.939 117.328 114.554 -0.276 0.000 2.856 27 T HA 0.498 4.848 4.350 0.000 0.000 0.292 27 T C -0.826 173.514 174.700 -0.599 0.000 0.980 27 T CA 0.155 62.100 62.100 -0.258 0.000 1.091 27 T CB 0.180 68.958 68.868 -0.151 0.000 0.936 27 T HN 0.250 nan 8.240 nan 0.000 0.503 28 F N 1.339 121.287 119.950 -0.002 0.000 2.601 28 F HA 0.450 4.977 4.527 0.000 0.000 0.309 28 F C 0.138 175.931 175.800 -0.012 0.000 1.089 28 F CA -1.202 56.783 58.000 -0.025 0.000 0.940 28 F CB 1.914 40.861 39.000 -0.089 0.000 1.273 28 F HN 0.224 nan 8.300 nan 0.000 0.450 29 K N 2.683 123.193 120.400 0.184 0.000 2.213 29 K HA 0.748 5.068 4.320 0.000 0.000 0.270 29 K C -1.127 175.514 176.600 0.069 0.000 1.002 29 K CA -0.784 55.596 56.287 0.154 0.000 0.868 29 K CB 2.015 34.556 32.500 0.069 0.000 1.093 29 K HN 0.459 nan 8.250 nan 0.000 0.454 30 V N -0.749 119.170 119.914 0.007 0.000 3.078 30 V HA 0.548 4.668 4.120 0.000 0.000 0.311 30 V C -0.445 175.474 176.094 -0.291 0.000 1.138 30 V CA -1.101 61.046 62.300 -0.255 0.000 1.007 30 V CB 1.845 33.378 31.823 -0.484 0.000 1.045 30 V HN 0.367 nan 8.190 nan 0.000 0.432 31 V N 2.287 121.891 119.914 -0.516 0.000 2.509 31 V HA 0.471 4.591 4.120 0.000 0.000 0.284 31 V C -0.534 175.347 176.094 -0.355 0.000 1.047 31 V CA -0.080 61.995 62.300 -0.376 0.000 0.952 31 V CB 1.246 32.699 31.823 -0.618 0.000 0.988 31 V HN 0.725 nan 8.190 nan 0.000 0.469 32 F N 2.841 122.799 119.950 0.015 0.000 2.350 32 F HA 0.348 4.875 4.527 0.000 0.000 0.365 32 F C 0.324 176.154 175.800 0.049 0.000 1.122 32 F CA -0.619 57.420 58.000 0.065 0.000 1.139 32 F CB 0.846 39.967 39.000 0.201 0.000 1.220 32 F HN 0.435 nan 8.300 nan 0.000 0.499 33 D N 2.073 122.482 120.400 0.015 0.000 2.412 33 D HA 0.123 4.763 4.640 0.000 0.000 0.224 33 D C 1.076 177.345 176.300 -0.052 0.000 1.093 33 D CA -0.282 53.697 54.000 -0.034 0.000 0.850 33 D CB 1.080 41.854 40.800 -0.045 0.000 1.046 33 D HN 0.557 nan 8.370 nan 0.000 0.507 34 T N 0.033 114.473 114.554 -0.191 0.000 3.113 34 T HA 0.064 4.414 4.350 0.000 0.000 0.263 34 T C 1.722 176.486 174.700 0.107 0.000 1.143 34 T CA 0.365 62.340 62.100 -0.208 0.000 1.090 34 T CB 0.103 68.518 68.868 -0.755 0.000 0.922 34 T HN 0.329 nan 8.240 nan 0.000 0.521 35 G N 1.102 109.953 108.800 0.085 0.000 2.777 35 G HA2 0.327 4.287 3.960 0.000 0.000 0.211 35 G HA3 0.327 4.287 3.960 0.000 0.000 0.211 35 G C 0.579 175.598 174.900 0.199 0.000 1.149 35 G CA 0.294 45.490 45.100 0.159 0.000 0.785 35 G HN 0.751 nan 8.290 nan 0.000 0.536 36 S N -2.018 113.802 115.700 0.200 0.000 2.732 36 S HA 0.663 5.133 4.470 0.000 0.000 0.293 36 S C 0.042 174.751 174.600 0.182 0.000 1.159 36 S CA -0.235 58.102 58.200 0.228 0.000 0.847 36 S CB 1.914 65.347 63.200 0.388 0.000 1.169 36 S HN -0.094 nan 8.310 nan 0.000 0.501 37 S N 0.053 115.850 115.700 0.162 0.000 2.787 37 S HA 0.376 4.846 4.470 0.000 0.000 0.255 37 S C -0.304 174.361 174.600 0.108 0.000 1.051 37 S CA -0.408 57.867 58.200 0.126 0.000 1.124 37 S CB -0.288 62.984 63.200 0.120 0.000 1.104 37 S HN 0.666 nan 8.310 nan 0.000 0.623 38 N N 0.672 119.455 118.700 0.138 0.000 2.485 38 N HA 0.617 5.357 4.740 0.000 0.000 0.280 38 N C -0.999 174.591 175.510 0.134 0.000 1.205 38 N CA -0.452 52.678 53.050 0.134 0.000 0.959 38 N CB 1.058 39.638 38.487 0.154 0.000 1.206 38 N HN -0.115 nan 8.380 nan 0.000 0.545 39 V N 1.411 121.395 119.914 0.117 0.000 2.604 39 V HA 0.640 4.760 4.120 0.000 0.000 0.305 39 V C -0.990 175.200 176.094 0.160 0.000 1.043 39 V CA -0.629 61.690 62.300 0.032 0.000 0.888 39 V CB 1.006 32.819 31.823 -0.017 0.000 0.995 39 V HN 0.701 nan 8.190 nan 0.000 0.429 40 W N 4.854 126.093 121.300 -0.101 0.000 3.248 40 W HA 0.837 5.497 4.660 0.000 0.000 0.311 40 W C -1.899 174.476 176.519 -0.241 0.000 1.258 40 W CA -1.056 56.217 57.345 -0.119 0.000 1.191 40 W CB 1.192 30.591 29.460 -0.101 0.000 1.389 40 W HN 0.621 nan 8.180 nan 0.000 0.561 41 V N -1.863 118.083 119.914 0.053 0.000 3.159 41 V HA 0.711 4.831 4.120 0.000 0.000 0.308 41 V C -2.998 173.163 176.094 0.112 0.000 1.190 41 V CA -2.919 59.228 62.300 -0.255 0.000 1.037 41 V CB 1.769 32.995 31.823 -0.995 0.000 1.060 41 V HN 0.320 nan 8.190 nan 0.000 0.437 42 P HA 0.310 nan 4.420 nan 0.000 0.271 42 P C -0.565 176.841 177.300 0.177 0.000 1.218 42 P CA 0.373 63.572 63.100 0.165 0.000 0.780 42 P CB 0.855 32.667 31.700 0.186 0.000 0.901 43 S N 0.868 116.650 115.700 0.137 0.000 2.565 43 S HA 0.261 4.731 4.470 0.000 0.000 0.290 43 S C 1.315 176.028 174.600 0.187 0.000 1.150 43 S CA -0.187 58.127 58.200 0.189 0.000 1.058 43 S CB 0.419 63.694 63.200 0.125 0.000 1.032 43 S HN 0.421 nan 8.310 nan 0.000 0.510 44 S N 3.249 119.061 115.700 0.186 0.000 2.507 44 S HA 0.041 4.511 4.470 0.000 0.000 0.235 44 S C 0.979 175.652 174.600 0.122 0.000 0.988 44 S CA 0.511 58.785 58.200 0.122 0.000 0.944 44 S CB -0.362 62.870 63.200 0.054 0.000 0.762 44 S HN 0.765 nan 8.310 nan 0.000 0.526 45 K N 0.377 120.879 120.400 0.169 0.000 2.417 45 K HA 0.205 4.525 4.320 0.000 0.000 0.196 45 K C 0.269 176.969 176.600 0.168 0.000 1.023 45 K CA -0.193 56.196 56.287 0.170 0.000 1.122 45 K CB -0.033 32.614 32.500 0.244 0.000 0.850 45 K HN 0.456 nan 8.250 nan 0.000 0.521 46 c N 2.300 120.993 118.600 0.155 0.000 2.566 46 c HA 0.172 4.742 4.570 0.000 0.000 0.393 46 c C 1.076 175.280 174.090 0.190 0.000 1.309 46 c CA -0.544 55.876 56.329 0.152 0.000 1.801 46 c CB -0.436 42.139 42.510 0.107 0.000 2.493 46 c HN 0.433 nan 8.230 nan 0.000 0.575 47 S N 5.067 120.916 115.700 0.249 0.000 2.563 47 S HA 0.065 4.535 4.470 0.000 0.000 0.294 47 S C 1.376 176.100 174.600 0.207 0.000 1.279 47 S CA -0.031 58.292 58.200 0.204 0.000 1.069 47 S CB 0.389 63.696 63.200 0.178 0.000 0.828 47 S HN 0.861 nan 8.310 nan 0.000 0.497 48 R N 3.574 124.146 120.500 0.119 0.000 2.339 48 R HA 0.055 4.395 4.340 0.000 0.000 0.199 48 R C 1.447 177.792 176.300 0.075 0.000 1.018 48 R CA 0.170 56.335 56.100 0.108 0.000 1.036 48 R CB -0.808 29.534 30.300 0.071 0.000 0.899 48 R HN 0.556 nan 8.270 nan 0.000 0.473 49 L N -0.268 120.956 121.223 0.003 0.000 2.275 49 L HA -0.074 4.266 4.340 0.000 0.000 0.215 49 L C 0.195 176.998 176.870 -0.113 0.000 1.119 49 L CA 0.956 55.739 54.840 -0.094 0.000 0.790 49 L CB -0.873 41.063 42.059 -0.204 0.000 0.919 49 L HN 0.052 nan 8.230 nan 0.000 0.443 50 Y N 0.215 120.549 120.300 0.058 0.000 2.585 50 Y HA 0.079 4.629 4.550 0.000 0.000 0.354 50 Y C 1.969 177.926 175.900 0.096 0.000 1.024 50 Y CA -0.162 57.978 58.100 0.067 0.000 1.321 50 Y CB 0.116 38.613 38.460 0.062 0.000 1.151 50 Y HN -0.009 nan 8.280 nan 0.000 0.525 51 T N 1.137 115.819 114.554 0.214 0.000 2.803 51 T HA -0.263 4.087 4.350 0.000 0.000 0.269 51 T C 2.144 177.004 174.700 0.266 0.000 1.052 51 T CA 1.455 63.679 62.100 0.207 0.000 1.136 51 T CB -0.061 68.878 68.868 0.118 0.000 0.864 51 T HN 0.764 nan 8.240 nan 0.000 0.467 52 A N 0.374 123.348 122.820 0.255 0.000 2.019 52 A HA -0.110 4.210 4.320 0.000 0.000 0.219 52 A C 2.571 180.391 177.584 0.392 0.000 1.164 52 A CA 1.219 53.448 52.037 0.320 0.000 0.644 52 A CB -1.172 17.997 19.000 0.282 0.000 0.805 52 A HN 0.636 nan 8.150 nan 0.000 0.449 53 c N -1.733 117.038 118.600 0.286 0.000 2.468 53 c HA 0.062 4.632 4.570 0.000 0.000 0.277 53 c C 2.595 176.816 174.090 0.219 0.000 1.400 53 c CA 0.686 57.158 56.329 0.238 0.000 1.770 53 c CB -0.907 41.720 42.510 0.195 0.000 1.905 53 c HN 0.458 nan 8.230 nan 0.000 0.519 54 V N -1.015 119.037 119.914 0.229 0.000 2.719 54 V HA -0.127 3.993 4.120 0.000 0.000 0.252 54 V C 1.507 177.634 176.094 0.055 0.000 1.065 54 V CA 1.636 64.022 62.300 0.142 0.000 1.086 54 V CB -0.580 31.344 31.823 0.169 0.000 0.700 54 V HN 0.559 nan 8.190 nan 0.000 0.467 55 Y N -1.159 119.137 120.300 -0.006 0.000 2.468 55 Y HA 0.301 4.851 4.550 0.000 0.000 0.268 55 Y C 0.765 176.412 175.900 -0.421 0.000 1.177 55 Y CA -0.410 57.579 58.100 -0.185 0.000 1.265 55 Y CB -0.057 38.261 38.460 -0.237 0.000 1.103 55 Y HN 0.403 nan 8.280 nan 0.000 0.522 56 H N -1.914 117.218 119.070 0.104 0.000 2.894 56 H HA 0.385 4.941 4.556 0.000 0.000 0.368 56 H C -0.535 174.831 175.328 0.064 0.000 1.181 56 H CA -1.520 54.566 56.048 0.063 0.000 1.146 56 H CB 1.063 30.869 29.762 0.072 0.000 1.839 56 H HN -0.312 nan 8.280 nan 0.000 0.557 57 K N 1.318 121.834 120.400 0.194 0.000 2.436 57 K HA 0.206 4.526 4.320 0.000 0.000 0.275 57 K C -1.315 175.482 176.600 0.328 0.000 0.999 57 K CA 0.158 56.507 56.287 0.103 0.000 0.980 57 K CB 0.078 32.498 32.500 -0.133 0.000 0.919 57 K HN 0.463 nan 8.250 nan 0.000 0.484 58 L N 4.961 126.342 121.223 0.263 0.000 2.362 58 L HA 0.449 4.789 4.340 0.000 0.000 0.275 58 L C -0.408 176.738 176.870 0.459 0.000 0.998 58 L CA -1.183 53.874 54.840 0.362 0.000 0.820 58 L CB 1.277 43.453 42.059 0.195 0.000 1.270 58 L HN 0.586 nan 8.230 nan 0.000 0.415 59 F N 2.894 123.118 119.950 0.457 0.000 2.438 59 F HA 0.221 4.748 4.527 0.000 0.000 0.356 59 F C 0.177 176.103 175.800 0.209 0.000 1.099 59 F CA 0.010 58.270 58.000 0.433 0.000 1.185 59 F CB 0.660 39.828 39.000 0.280 0.000 1.115 59 F HN 0.408 nan 8.300 nan 0.000 0.526 60 D N 5.250 125.239 120.400 -0.685 0.000 2.441 60 D HA 0.320 4.960 4.640 0.000 0.000 0.231 60 D C 0.621 176.371 176.300 -0.916 0.000 1.073 60 D CA 0.007 53.677 54.000 -0.550 0.000 0.850 60 D CB 1.844 42.478 40.800 -0.278 0.000 1.062 60 D HN 0.740 nan 8.370 nan 0.000 0.524 61 A N 2.609 125.008 122.820 -0.703 0.000 1.972 61 A HA -0.154 4.167 4.320 0.000 0.000 0.219 61 A C 1.953 179.285 177.584 -0.420 0.000 1.169 61 A CA 1.706 53.359 52.037 -0.639 0.000 0.635 61 A CB -0.312 18.134 19.000 -0.923 0.000 0.810 61 A HN 0.563 nan 8.150 nan 0.000 0.446 62 S N -0.674 114.856 115.700 -0.282 0.000 2.547 62 S HA -0.065 4.405 4.470 0.000 0.000 0.235 62 S C 0.625 175.164 174.600 -0.103 0.000 0.980 62 S CA 1.126 59.243 58.200 -0.139 0.000 0.941 62 S CB -0.167 62.977 63.200 -0.093 0.000 0.763 62 S HN 0.493 nan 8.310 nan 0.000 0.532 63 D N 0.916 121.223 120.400 -0.155 0.000 2.398 63 D HA 0.221 4.862 4.640 0.000 0.000 0.210 63 D C -0.023 176.248 176.300 -0.047 0.000 1.094 63 D CA 0.159 54.100 54.000 -0.098 0.000 0.839 63 D CB 0.781 41.507 40.800 -0.124 0.000 0.963 63 D HN 0.392 nan 8.370 nan 0.000 0.506 64 S N 0.211 115.897 115.700 -0.024 0.000 2.433 64 S HA 0.243 4.713 4.470 0.000 0.000 0.310 64 S C 1.187 175.890 174.600 0.172 0.000 1.097 64 S CA -0.527 57.742 58.200 0.115 0.000 1.103 64 S CB 1.087 64.448 63.200 0.267 0.000 0.992 64 S HN 0.040 nan 8.310 nan 0.000 0.469 65 S N 3.091 118.878 115.700 0.145 0.000 2.558 65 S HA 0.001 4.472 4.470 0.000 0.000 0.217 65 S C 1.237 175.934 174.600 0.162 0.000 0.975 65 S CA 0.523 58.805 58.200 0.138 0.000 0.912 65 S CB -0.241 63.014 63.200 0.092 0.000 0.776 65 S HN 0.744 nan 8.310 nan 0.000 0.526 66 S N -0.437 115.383 115.700 0.201 0.000 2.524 66 S HA 0.231 4.701 4.470 0.000 0.000 0.215 66 S C 0.291 175.040 174.600 0.248 0.000 0.986 66 S CA -0.773 57.539 58.200 0.187 0.000 0.911 66 S CB -0.863 62.436 63.200 0.165 0.000 0.805 66 S HN 0.627 nan 8.310 nan 0.000 0.501 67 Y N 3.333 123.754 120.300 0.201 0.000 2.805 67 Y HA 0.220 4.771 4.550 0.000 0.000 0.337 67 Y C -0.115 175.890 175.900 0.174 0.000 1.252 67 Y CA 0.317 58.563 58.100 0.244 0.000 1.515 67 Y CB 0.420 39.058 38.460 0.297 0.000 1.305 67 Y HN -0.083 nan 8.280 nan 0.000 0.600 68 K N 6.192 126.259 120.400 -0.554 0.000 2.578 68 K HA 0.106 4.426 4.320 0.000 0.000 0.250 68 K C -0.943 175.181 176.600 -0.794 0.000 0.955 68 K CA -0.703 55.269 56.287 -0.524 0.000 0.825 68 K CB 0.989 33.375 32.500 -0.190 0.000 1.151 68 K HN 0.832 nan 8.250 nan 0.000 0.432 69 H N 2.952 121.543 119.070 -0.798 0.000 2.690 69 H HA 0.162 4.718 4.556 0.000 0.000 0.365 69 H C -0.403 174.831 175.328 -0.156 0.000 1.142 69 H CA 1.043 56.852 56.048 -0.398 0.000 1.417 69 H CB 1.208 30.899 29.762 -0.118 0.000 1.446 69 H HN 0.727 nan 8.280 nan 0.000 0.599 70 N N 1.358 119.532 118.700 -0.877 0.000 2.801 70 N HA -0.015 4.725 4.740 0.000 0.000 0.280 70 N C 0.987 176.069 175.510 -0.715 0.000 0.835 70 N CA 0.892 53.596 53.050 -0.576 0.000 1.145 70 N CB 0.084 38.414 38.487 -0.260 0.000 1.516 70 N HN 0.829 nan 8.380 nan 0.000 1.122 71 G N 0.882 109.419 108.800 -0.440 0.000 2.179 71 G HA2 -0.216 3.745 3.960 0.000 0.000 0.260 71 G HA3 -0.216 3.745 3.960 0.000 0.000 0.260 71 G C -0.096 174.786 174.900 -0.030 0.000 0.977 71 G CA 0.831 45.809 45.100 -0.204 0.000 0.641 71 G HN 0.474 nan 8.290 nan 0.000 0.533 72 T N 2.211 116.749 114.554 -0.028 0.000 2.853 72 T HA 0.379 4.729 4.350 0.000 0.000 0.298 72 T C 0.597 175.320 174.700 0.039 0.000 0.978 72 T CA 0.159 62.255 62.100 -0.006 0.000 1.152 72 T CB 0.715 69.566 68.868 -0.030 0.000 0.914 72 T HN 0.428 nan 8.240 nan 0.000 0.539 73 E N 2.999 123.220 120.200 0.036 0.000 2.392 73 E HA 0.427 4.777 4.350 0.000 0.000 0.264 73 E C -0.018 176.577 176.600 -0.009 0.000 1.024 73 E CA -0.288 56.136 56.400 0.042 0.000 0.903 73 E CB 0.688 30.404 29.700 0.026 0.000 0.963 73 E HN 0.524 nan 8.360 nan 0.000 0.432 74 L N -1.235 119.966 121.223 -0.036 0.000 2.465 74 L HA 0.681 5.021 4.340 0.000 0.000 0.257 74 L C -0.975 175.826 176.870 -0.115 0.000 0.988 74 L CA -0.834 53.961 54.840 -0.075 0.000 0.827 74 L CB 2.537 44.545 42.059 -0.084 0.000 1.397 74 L HN 0.245 nan 8.230 nan 0.000 0.410 75 T N 3.127 117.602 114.554 -0.131 0.000 2.848 75 T HA 0.674 5.024 4.350 0.000 0.000 0.285 75 T C -1.049 173.519 174.700 -0.219 0.000 0.995 75 T CA -0.392 61.604 62.100 -0.173 0.000 0.970 75 T CB 1.708 70.497 68.868 -0.131 0.000 0.976 75 T HN 0.349 nan 8.240 nan 0.000 0.441 76 L N 3.545 124.579 121.223 -0.314 0.000 2.298 76 L HA 0.505 4.845 4.340 0.000 0.000 0.284 76 L C 0.332 176.874 176.870 -0.545 0.000 1.013 76 L CA -0.367 54.199 54.840 -0.457 0.000 0.824 76 L CB 1.047 42.800 42.059 -0.509 0.000 1.221 76 L HN 0.456 nan 8.230 nan 0.000 0.418 77 R N 3.836 124.043 120.500 -0.489 0.000 2.255 77 R HA 0.524 4.865 4.340 0.000 0.000 0.326 77 R C -1.185 174.885 176.300 -0.384 0.000 0.986 77 R CA -0.454 55.447 56.100 -0.333 0.000 0.847 77 R CB 1.201 31.398 30.300 -0.172 0.000 1.111 77 R HN 0.408 nan 8.270 nan 0.000 0.452 78 Y N -0.455 119.862 120.300 0.029 0.000 2.621 78 Y HA 0.110 4.660 4.550 0.000 0.000 0.334 78 Y C 1.691 177.597 175.900 0.010 0.000 1.074 78 Y CA -0.577 57.552 58.100 0.048 0.000 1.149 78 Y CB 1.715 40.241 38.460 0.110 0.000 1.302 78 Y HN 0.557 nan 8.280 nan 0.000 0.501 79 S N -0.178 115.632 115.700 0.183 0.000 2.383 79 S HA -0.185 4.285 4.470 0.000 0.000 0.229 79 S C 1.455 176.055 174.600 0.001 0.000 1.030 79 S CA 2.220 60.455 58.200 0.058 0.000 1.002 79 S CB -0.682 62.543 63.200 0.041 0.000 0.829 79 S HN 0.886 nan 8.310 nan 0.000 0.467 80 T N -2.272 112.292 114.554 0.016 0.000 3.069 80 T HA 0.615 4.966 4.350 0.000 0.000 0.252 80 T C 0.582 175.228 174.700 -0.090 0.000 1.053 80 T CA 0.169 62.226 62.100 -0.072 0.000 0.964 80 T CB 0.518 69.330 68.868 -0.093 0.000 1.005 80 T HN 0.669 nan 8.240 nan 0.000 0.532 81 G N -0.157 108.652 108.800 0.016 0.000 2.368 81 G HA2 0.491 4.451 3.960 0.000 0.000 0.293 81 G HA3 0.491 4.451 3.960 0.000 0.000 0.293 81 G C -1.542 173.473 174.900 0.192 0.000 1.467 81 G CA -0.724 44.393 45.100 0.028 0.000 0.804 81 G HN 0.155 nan 8.290 nan 0.000 0.535 82 T N -0.351 114.302 114.554 0.165 0.000 2.893 82 T HA 0.778 5.128 4.350 0.000 0.000 0.291 82 T C -0.264 174.456 174.700 0.033 0.000 1.028 82 T CA -0.407 61.740 62.100 0.078 0.000 0.995 82 T CB 1.735 70.588 68.868 -0.024 0.000 1.051 82 T HN 1.599 nan 8.240 nan 0.000 0.470 83 V N -0.820 118.986 119.914 -0.179 0.000 2.925 83 V HA 0.951 5.071 4.120 0.000 0.000 0.311 83 V C -0.457 175.396 176.094 -0.403 0.000 1.104 83 V CA -0.731 61.313 62.300 -0.426 0.000 0.954 83 V CB 1.934 33.182 31.823 -0.959 0.000 1.022 83 V HN 0.819 nan 8.190 nan 0.000 0.427 84 S N 1.048 116.528 115.700 -0.366 0.000 2.570 84 S HA 1.027 5.497 4.470 0.000 0.000 0.286 84 S C 0.075 174.530 174.600 -0.241 0.000 1.099 84 S CA 0.417 58.463 58.200 -0.257 0.000 0.913 84 S CB 1.743 64.847 63.200 -0.160 0.000 1.085 84 S HN 1.969 nan 8.310 nan 0.000 0.480 85 G N 1.611 110.317 108.800 -0.158 0.000 2.485 85 G HA2 0.484 4.444 3.960 0.000 0.000 0.182 85 G HA3 0.484 4.444 3.960 0.000 0.000 0.182 85 G C -1.827 173.084 174.900 0.019 0.000 1.172 85 G CA -0.075 44.968 45.100 -0.094 0.000 0.996 85 G HN 1.117 nan 8.290 nan 0.000 0.496 86 F N -0.928 118.966 119.950 -0.093 0.000 2.643 86 F HA 0.857 5.384 4.527 0.000 0.000 0.314 86 F C -0.880 174.832 175.800 -0.147 0.000 1.096 86 F CA -1.578 56.360 58.000 -0.103 0.000 0.953 86 F CB 1.022 39.975 39.000 -0.078 0.000 1.345 86 F HN 0.456 nan 8.300 nan 0.000 0.468 87 L N 1.912 123.115 121.223 -0.034 0.000 2.375 87 L HA 0.689 5.029 4.340 0.000 0.000 0.271 87 L C -0.094 176.668 176.870 -0.181 0.000 1.107 87 L CA -0.323 54.395 54.840 -0.202 0.000 0.806 87 L CB 1.504 43.478 42.059 -0.142 0.000 1.146 87 L HN 0.809 nan 8.230 nan 0.000 0.447 88 S N 0.778 116.191 115.700 -0.479 0.000 2.607 88 S HA 0.452 4.922 4.470 0.000 0.000 0.273 88 S C -1.336 172.927 174.600 -0.561 0.000 1.148 88 S CA -0.708 57.253 58.200 -0.398 0.000 0.833 88 S CB 2.502 65.524 63.200 -0.297 0.000 1.130 88 S HN 0.571 nan 8.310 nan 0.000 0.470 89 Q N 0.927 120.573 119.800 -0.256 0.000 2.375 89 Q HA 0.630 4.970 4.340 0.000 0.000 0.271 89 Q C -2.122 173.977 176.000 0.166 0.000 1.074 89 Q CA -0.479 55.288 55.803 -0.060 0.000 0.808 89 Q CB 1.765 30.462 28.738 -0.067 0.000 1.327 89 Q HN 0.679 nan 8.270 nan 0.000 0.441 90 D N 1.621 122.206 120.400 0.307 0.000 2.742 90 D HA 0.222 4.863 4.640 0.000 0.000 0.262 90 D C -0.968 175.438 176.300 0.177 0.000 1.240 90 D CA -0.521 53.657 54.000 0.296 0.000 0.752 90 D CB 1.269 42.336 40.800 0.445 0.000 1.290 90 D HN 0.683 nan 8.370 nan 0.000 0.420 91 I N -0.393 120.257 120.570 0.132 0.000 2.634 91 I HA 0.473 4.643 4.170 0.000 0.000 0.284 91 I C -0.298 175.837 176.117 0.029 0.000 1.124 91 I CA -0.130 61.215 61.300 0.074 0.000 1.417 91 I CB 0.518 38.562 38.000 0.074 0.000 1.396 91 I HN 0.200 nan 8.210 nan 0.000 0.571 92 I N 4.845 125.414 120.570 -0.002 0.000 2.545 92 I HA 0.342 4.512 4.170 0.000 0.000 0.292 92 I C -0.279 175.837 176.117 -0.002 0.000 1.040 92 I CA -0.502 60.774 61.300 -0.040 0.000 1.068 92 I CB 2.387 40.325 38.000 -0.104 0.000 1.251 92 I HN 0.638 nan 8.210 nan 0.000 0.424 93 T N 5.153 119.714 114.554 0.013 0.000 2.794 93 T HA 0.561 4.911 4.350 0.000 0.000 0.280 93 T C -0.427 174.298 174.700 0.042 0.000 0.987 93 T CA -0.473 61.645 62.100 0.029 0.000 0.993 93 T CB 1.683 70.573 68.868 0.037 0.000 0.939 93 T HN 0.266 nan 8.240 nan 0.000 0.449 94 V N 1.950 121.893 119.914 0.047 0.000 2.445 94 V HA 0.605 4.725 4.120 0.000 0.000 0.283 94 V C 0.807 176.926 176.094 0.042 0.000 1.014 94 V CA -0.856 61.486 62.300 0.070 0.000 0.852 94 V CB 0.972 32.850 31.823 0.093 0.000 1.021 94 V HN 1.198 nan 8.190 nan 0.000 0.435 95 G N 3.079 111.901 108.800 0.036 0.000 2.338 95 G HA2 0.109 4.069 3.960 0.000 0.000 0.296 95 G HA3 0.109 4.069 3.960 0.000 0.000 0.296 95 G C 1.251 176.164 174.900 0.022 0.000 1.040 95 G CA 0.905 46.016 45.100 0.019 0.000 1.004 95 G HN 2.406 nan 8.290 nan 0.000 0.509 96 G N -1.547 107.269 108.800 0.026 0.000 2.205 96 G HA2 -0.288 3.672 3.960 0.000 0.000 0.261 96 G HA3 -0.288 3.672 3.960 0.000 0.000 0.261 96 G C 0.471 175.384 174.900 0.021 0.000 0.980 96 G CA 0.506 45.620 45.100 0.023 0.000 0.632 96 G HN 1.331 nan 8.290 nan 0.000 0.533 97 I N 1.919 122.501 120.570 0.020 0.000 2.331 97 I HA 0.383 4.553 4.170 0.000 0.000 0.292 97 I C 0.180 176.307 176.117 0.016 0.000 0.998 97 I CA -0.370 60.939 61.300 0.014 0.000 1.267 97 I CB 1.690 39.695 38.000 0.008 0.000 1.386 97 I HN -0.017 nan 8.210 nan 0.000 0.476 98 T N 6.046 120.608 114.554 0.014 0.000 2.795 98 T HA 0.590 4.940 4.350 0.000 0.000 0.282 98 T C -0.339 174.368 174.700 0.011 0.000 0.980 98 T CA -0.409 61.701 62.100 0.017 0.000 1.012 98 T CB 1.587 70.468 68.868 0.022 0.000 0.936 98 T HN 0.243 nan 8.240 nan 0.000 0.457 99 V N 2.646 122.567 119.914 0.012 0.000 2.808 99 V HA 0.377 4.497 4.120 0.000 0.000 0.308 99 V C 0.111 176.217 176.094 0.020 0.000 1.099 99 V CA -1.055 61.250 62.300 0.008 0.000 0.920 99 V CB 2.396 34.218 31.823 -0.001 0.000 1.014 99 V HN 0.894 nan 8.190 nan 0.000 0.425 100 T N 4.149 118.718 114.554 0.025 0.000 2.779 100 T HA 0.431 4.782 4.350 0.000 0.000 0.296 100 T C -0.315 174.413 174.700 0.046 0.000 0.938 100 T CA 0.215 62.340 62.100 0.042 0.000 1.119 100 T CB 0.707 69.596 68.868 0.035 0.000 0.891 100 T HN 0.682 nan 8.240 nan 0.000 0.526 101 Q N 3.034 122.881 119.800 0.078 0.000 2.372 101 Q HA 0.489 4.829 4.340 0.000 0.000 0.273 101 Q C -1.102 175.003 176.000 0.174 0.000 1.078 101 Q CA -0.725 55.137 55.803 0.097 0.000 0.806 101 Q CB 1.323 30.102 28.738 0.068 0.000 1.332 101 Q HN 0.426 nan 8.270 nan 0.000 0.435 102 M N 4.824 124.485 119.600 0.100 0.000 2.120 102 M HA 0.401 4.881 4.480 0.000 0.000 0.354 102 M C -1.178 175.174 176.300 0.087 0.000 1.287 102 M CA -0.153 55.163 55.300 0.028 0.000 1.103 102 M CB -0.228 32.359 32.600 -0.022 0.000 1.623 102 M HN 0.699 nan 8.290 nan 0.000 0.471 103 F N 0.652 120.538 119.950 -0.106 0.000 2.650 103 F HA 0.901 5.428 4.527 0.000 0.000 0.320 103 F C -0.028 175.680 175.800 -0.152 0.000 1.091 103 F CA -1.501 56.422 58.000 -0.129 0.000 0.962 103 F CB 0.840 39.721 39.000 -0.198 0.000 1.363 103 F HN 0.495 nan 8.300 nan 0.000 0.482 104 G N 0.458 109.252 108.800 -0.011 0.000 2.332 104 G HA2 0.486 4.447 3.960 0.000 0.000 0.310 104 G HA3 0.486 4.447 3.960 0.000 0.000 0.310 104 G C -1.392 173.404 174.900 -0.174 0.000 1.123 104 G CA -0.623 44.369 45.100 -0.179 0.000 0.873 104 G HN 0.684 nan 8.290 nan 0.000 0.460 105 E N 1.361 121.222 120.200 -0.565 0.000 2.115 105 E HA 0.273 4.623 4.350 0.000 0.000 0.282 105 E C -0.505 175.809 176.600 -0.477 0.000 0.987 105 E CA -0.440 55.652 56.400 -0.513 0.000 0.797 105 E CB 2.187 31.337 29.700 -0.916 0.000 1.086 105 E HN 0.176 nan 8.360 nan 0.000 0.397 106 V N 3.325 123.117 119.914 -0.204 0.000 2.461 106 V HA 0.058 4.178 4.120 0.000 0.000 0.275 106 V C 1.188 177.192 176.094 -0.151 0.000 1.047 106 V CA 0.200 62.354 62.300 -0.244 0.000 0.955 106 V CB 1.281 32.896 31.823 -0.345 0.000 0.988 106 V HN 0.860 nan 8.190 nan 0.000 0.471 107 T N 0.557 115.028 114.554 -0.138 0.000 3.044 107 T HA 0.339 4.690 4.350 0.000 0.000 0.260 107 T C 0.250 174.817 174.700 -0.223 0.000 1.019 107 T CA -0.171 61.902 62.100 -0.045 0.000 0.921 107 T CB 0.138 69.073 68.868 0.111 0.000 1.053 107 T HN 0.619 nan 8.240 nan 0.000 0.533 108 E N 1.058 121.000 120.200 -0.431 0.000 2.283 108 E HA 0.503 4.853 4.350 0.000 0.000 0.258 108 E C -1.599 174.556 176.600 -0.741 0.000 0.893 108 E CA -0.197 55.696 56.400 -0.844 0.000 0.798 108 E CB 2.089 31.542 29.700 -0.412 0.000 1.242 108 E HN 0.242 nan 8.360 nan 0.000 0.414 109 M N 4.985 124.055 119.600 -0.883 0.000 2.031 109 M HA 0.329 4.810 4.480 0.000 0.000 0.273 109 M C -2.668 173.595 176.300 -0.061 0.000 0.904 109 M CA -2.086 52.964 55.300 -0.418 0.000 0.963 109 M CB 1.512 33.882 32.600 -0.385 0.000 1.707 109 M HN 0.146 nan 8.290 nan 0.000 0.427 110 P HA 0.052 nan 4.420 nan 0.000 0.264 110 P C 0.285 177.736 177.300 0.251 0.000 1.193 110 P CA 0.320 63.562 63.100 0.236 0.000 0.763 110 P CB 0.842 32.645 31.700 0.171 0.000 0.810 111 A N 4.637 127.571 122.820 0.190 0.000 1.915 111 A HA -0.172 4.148 4.320 0.000 0.000 0.220 111 A C 1.000 178.614 177.584 0.050 0.000 1.198 111 A CA 1.584 53.691 52.037 0.118 0.000 0.647 111 A CB -0.918 18.126 19.000 0.074 0.000 0.825 111 A HN 0.521 nan 8.150 nan 0.000 0.456 112 L N -0.275 120.957 121.223 0.014 0.000 2.296 112 L HA 0.383 4.723 4.340 0.000 0.000 0.286 112 L C -1.537 175.251 176.870 -0.137 0.000 1.023 112 L CA -1.285 53.518 54.840 -0.062 0.000 0.812 112 L CB 1.700 43.734 42.059 -0.041 0.000 1.223 112 L HN 0.113 nan 8.230 nan 0.000 0.421 113 P HA 0.064 nan 4.420 nan 0.000 0.261 113 P C 1.293 178.374 177.300 -0.366 0.000 1.268 113 P CA 0.360 63.251 63.100 -0.348 0.000 0.833 113 P CB 0.231 31.690 31.700 -0.403 0.000 1.231 114 F N -0.319 119.617 119.950 -0.024 0.000 2.333 114 F HA -0.056 4.471 4.527 0.000 0.000 0.300 114 F C 2.309 178.100 175.800 -0.016 0.000 1.083 114 F CA 0.636 58.597 58.000 -0.065 0.000 1.395 114 F CB -0.653 38.309 39.000 -0.062 0.000 1.056 114 F HN -0.168 nan 8.300 nan 0.000 0.529 115 M N -0.291 119.367 119.600 0.097 0.000 2.630 115 M HA -0.026 4.454 4.480 0.000 0.000 0.254 115 M C 1.474 177.741 176.300 -0.056 0.000 1.092 115 M CA 1.207 56.509 55.300 0.004 0.000 1.087 115 M CB -0.834 31.709 32.600 -0.094 0.000 1.453 115 M HN 0.237 nan 8.290 nan 0.000 0.509 116 L N -0.958 120.231 121.223 -0.056 0.000 2.640 116 L HA 0.277 4.617 4.340 0.000 0.000 0.230 116 L C 0.854 177.663 176.870 -0.101 0.000 1.123 116 L CA -0.466 54.337 54.840 -0.061 0.000 0.900 116 L CB -0.199 41.834 42.059 -0.044 0.000 1.146 116 L HN 0.009 nan 8.230 nan 0.000 0.484 117 A N 0.260 122.967 122.820 -0.189 0.000 2.309 117 A HA 0.233 4.553 4.320 0.000 0.000 0.290 117 A C 0.967 178.292 177.584 -0.431 0.000 1.206 117 A CA -0.321 51.377 52.037 -0.565 0.000 0.850 117 A CB 0.377 18.744 19.000 -1.055 0.000 1.118 117 A HN 0.095 nan 8.150 nan 0.000 0.523 118 E N 1.557 121.478 120.200 -0.466 0.000 2.427 118 E HA 0.030 4.381 4.350 0.000 0.000 0.196 118 E C -0.016 176.272 176.600 -0.520 0.000 1.028 118 E CA 0.459 56.588 56.400 -0.451 0.000 0.864 118 E CB -0.140 29.230 29.700 -0.550 0.000 0.813 118 E HN 0.745 nan 8.360 nan 0.000 0.514 119 F N -1.189 118.502 119.950 -0.432 0.000 2.461 119 F HA 0.460 4.987 4.527 0.000 0.000 0.332 119 F C 1.037 176.750 175.800 -0.145 0.000 1.073 119 F CA -1.026 56.684 58.000 -0.484 0.000 1.017 119 F CB 0.593 39.294 39.000 -0.499 0.000 1.301 119 F HN -0.378 nan 8.300 nan 0.000 0.492 120 D N -0.326 120.119 120.400 0.075 0.000 2.566 120 D HA 0.257 4.897 4.640 0.000 0.000 0.253 120 D C 0.853 176.992 176.300 -0.268 0.000 0.992 120 D CA 0.985 54.966 54.000 -0.032 0.000 0.940 120 D CB 0.312 41.232 40.800 0.201 0.000 1.095 120 D HN 0.723 nan 8.370 nan 0.000 0.480 121 G N -0.097 108.481 108.800 -0.369 0.000 3.183 121 G HA2 0.554 4.514 3.960 0.000 0.000 0.247 121 G HA3 0.554 4.514 3.960 0.000 0.000 0.247 121 G C -1.352 172.930 174.900 -1.030 0.000 1.211 121 G CA -0.245 44.187 45.100 -1.114 0.000 0.835 121 G HN -0.003 nan 8.290 nan 0.000 0.604 122 V N -0.752 118.350 119.914 -1.353 0.000 2.925 122 V HA 0.624 4.744 4.120 0.000 0.000 0.311 122 V C -0.898 174.812 176.094 -0.641 0.000 1.104 122 V CA -0.630 61.146 62.300 -0.874 0.000 0.954 122 V CB 2.104 33.521 31.823 -0.677 0.000 1.022 122 V HN 0.522 nan 8.190 nan 0.000 0.427 123 V N 2.444 122.024 119.914 -0.556 0.000 2.380 123 V HA 0.590 4.711 4.120 0.000 0.000 0.286 123 V C 0.656 176.609 176.094 -0.236 0.000 1.015 123 V CA -0.361 61.675 62.300 -0.439 0.000 0.834 123 V CB 1.595 32.974 31.823 -0.740 0.000 1.009 123 V HN 1.032 nan 8.190 nan 0.000 0.428 124 G N 4.862 113.614 108.800 -0.080 0.000 2.378 124 G HA2 0.396 4.356 3.960 0.000 0.000 0.255 124 G HA3 0.396 4.356 3.960 0.000 0.000 0.255 124 G C 0.481 175.382 174.900 0.002 0.000 1.270 124 G CA -0.347 44.760 45.100 0.011 0.000 0.876 124 G HN 0.518 nan 8.290 nan 0.000 0.521 125 M N 2.485 122.081 119.600 -0.007 0.000 2.404 125 M HA 0.202 4.682 4.480 0.000 0.000 0.271 125 M C 1.291 177.684 176.300 0.155 0.000 1.128 125 M CA -0.792 54.453 55.300 -0.092 0.000 0.982 125 M CB 0.227 32.625 32.600 -0.337 0.000 1.445 125 M HN 0.526 nan 8.290 nan 0.000 0.495 126 G N -0.061 108.855 108.800 0.194 0.000 2.588 126 G HA2 0.454 4.414 3.960 0.000 0.000 0.281 126 G HA3 0.454 4.414 3.960 0.000 0.000 0.281 126 G C -0.629 174.305 174.900 0.057 0.000 1.236 126 G CA -0.501 44.752 45.100 0.255 0.000 0.969 126 G HN 0.128 nan 8.290 nan 0.000 0.504 127 F N -0.831 119.127 119.950 0.013 0.000 2.406 127 F HA 0.250 4.778 4.527 0.000 0.000 0.327 127 F C 1.744 177.553 175.800 0.016 0.000 1.153 127 F CA -0.503 57.486 58.000 -0.019 0.000 1.218 127 F CB 1.094 40.003 39.000 -0.151 0.000 1.215 127 F HN 0.304 nan 8.300 nan 0.000 0.570 128 I N 0.743 121.433 120.570 0.200 0.000 2.454 128 I HA -0.254 3.917 4.170 0.000 0.000 0.254 128 I C 1.688 177.863 176.117 0.097 0.000 1.156 128 I CA 1.292 62.665 61.300 0.121 0.000 1.433 128 I CB -0.075 37.981 38.000 0.094 0.000 1.082 128 I HN 0.674 nan 8.210 nan 0.000 0.432 129 E N 0.594 120.857 120.200 0.105 0.000 2.130 129 E HA -0.261 4.089 4.350 0.000 0.000 0.196 129 E C 1.806 178.430 176.600 0.040 0.000 0.998 129 E CA 1.184 57.610 56.400 0.043 0.000 0.806 129 E CB -0.098 29.596 29.700 -0.010 0.000 0.738 129 E HN 0.503 nan 8.360 nan 0.000 0.459 130 Q N -0.536 119.308 119.800 0.074 0.000 2.360 130 Q HA 0.268 4.608 4.340 0.000 0.000 0.202 130 Q C -0.151 175.884 176.000 0.058 0.000 0.915 130 Q CA 0.249 56.090 55.803 0.064 0.000 0.943 130 Q CB 0.399 29.195 28.738 0.097 0.000 1.064 130 Q HN 0.167 nan 8.270 nan 0.000 0.511 131 A N 1.435 124.290 122.820 0.059 0.000 2.409 131 A HA 0.325 4.645 4.320 0.000 0.000 0.262 131 A C 0.110 177.704 177.584 0.017 0.000 1.113 131 A CA -0.346 51.718 52.037 0.046 0.000 0.790 131 A CB 0.222 19.253 19.000 0.052 0.000 1.046 131 A HN 0.106 nan 8.150 nan 0.000 0.496 132 I N 1.857 122.427 120.570 0.001 0.000 2.474 132 I HA 0.362 4.532 4.170 0.000 0.000 0.287 132 I C 1.488 177.593 176.117 -0.020 0.000 1.048 132 I CA 1.310 62.595 61.300 -0.024 0.000 1.383 132 I CB 0.209 38.176 38.000 -0.055 0.000 1.412 132 I HN 1.115 nan 8.210 nan 0.000 0.531 133 G N 5.853 114.639 108.800 -0.024 0.000 2.155 133 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 133 G HA3 -0.361 3.599 3.960 0.000 0.000 0.257 133 G C 0.804 175.695 174.900 -0.014 0.000 0.983 133 G CA 0.359 45.445 45.100 -0.023 0.000 0.676 133 G HN 0.756 nan 8.290 nan 0.000 0.528 134 R N -2.581 117.916 120.500 -0.005 0.000 3.610 134 R HA -0.185 4.156 4.340 0.000 0.000 0.274 134 R C 0.564 176.868 176.300 0.007 0.000 1.123 134 R CA 0.821 56.923 56.100 0.004 0.000 0.747 134 R CB -2.402 27.898 30.300 -0.000 0.000 1.149 134 R HN 0.630 nan 8.270 nan 0.000 0.471 135 V N 0.979 120.897 119.914 0.008 0.000 2.686 135 V HA 0.075 4.195 4.120 0.000 0.000 0.295 135 V C 1.293 177.403 176.094 0.026 0.000 1.055 135 V CA 0.001 62.307 62.300 0.009 0.000 1.050 135 V CB 1.682 33.509 31.823 0.006 0.000 0.984 135 V HN 0.156 nan 8.190 nan 0.000 0.482 136 T N 7.497 122.067 114.554 0.026 0.000 2.888 136 T HA 0.202 4.552 4.350 0.000 0.000 0.301 136 T C -2.264 172.464 174.700 0.047 0.000 1.001 136 T CA -0.436 61.685 62.100 0.037 0.000 1.147 136 T CB 0.752 69.637 68.868 0.028 0.000 0.931 136 T HN 0.516 nan 8.240 nan 0.000 0.541 137 P HA 0.218 nan 4.420 nan 0.000 0.272 137 P C 1.083 178.426 177.300 0.071 0.000 1.223 137 P CA -0.422 62.722 63.100 0.073 0.000 0.784 137 P CB 0.585 32.340 31.700 0.092 0.000 0.923 138 I N 1.619 122.229 120.570 0.067 0.000 2.361 138 I HA -0.249 3.921 4.170 0.000 0.000 0.251 138 I C 1.724 177.890 176.117 0.080 0.000 1.133 138 I CA 1.377 62.711 61.300 0.057 0.000 1.413 138 I CB -0.131 37.894 38.000 0.042 0.000 1.073 138 I HN 0.293 nan 8.210 nan 0.000 0.424 139 F N 1.667 121.595 119.950 -0.036 0.000 2.186 139 F HA -0.258 4.270 4.527 0.000 0.000 0.299 139 F C 1.903 177.713 175.800 0.017 0.000 1.090 139 F CA 1.865 59.848 58.000 -0.029 0.000 1.307 139 F CB -0.122 38.843 39.000 -0.059 0.000 1.019 139 F HN 0.147 nan 8.300 nan 0.000 0.489 140 D N -0.073 120.371 120.400 0.075 0.000 2.123 140 D HA -0.213 4.427 4.640 0.000 0.000 0.196 140 D C 1.755 178.016 176.300 -0.066 0.000 0.992 140 D CA 1.666 55.670 54.000 0.008 0.000 0.833 140 D CB -0.645 40.190 40.800 0.059 0.000 0.954 140 D HN 0.404 nan 8.370 nan 0.000 0.455 141 N N -0.126 118.548 118.700 -0.044 0.000 2.166 141 N HA -0.068 4.672 4.740 0.000 0.000 0.186 141 N C 1.735 177.190 175.510 -0.092 0.000 1.019 141 N CA 0.436 53.458 53.050 -0.047 0.000 0.856 141 N CB 0.043 38.521 38.487 -0.016 0.000 0.993 141 N HN 0.156 nan 8.380 nan 0.000 0.426 142 I N 0.754 121.227 120.570 -0.162 0.000 2.353 142 I HA -0.189 3.982 4.170 0.000 0.000 0.248 142 I C 1.964 177.936 176.117 -0.243 0.000 1.119 142 I CA 0.862 62.042 61.300 -0.199 0.000 1.417 142 I CB -0.101 37.746 38.000 -0.255 0.000 1.078 142 I HN 0.150 nan 8.210 nan 0.000 0.421 143 I N 0.146 120.513 120.570 -0.337 0.000 2.315 143 I HA -0.250 3.920 4.170 0.000 0.000 0.248 143 I C 2.510 178.557 176.117 -0.116 0.000 1.117 143 I CA 1.067 62.216 61.300 -0.251 0.000 1.404 143 I CB -0.126 37.727 38.000 -0.244 0.000 1.071 143 I HN 0.120 nan 8.210 nan 0.000 0.419 144 S N 0.202 115.849 115.700 -0.090 0.000 2.419 144 S HA -0.220 4.250 4.470 0.000 0.000 0.235 144 S C 1.787 176.363 174.600 -0.040 0.000 1.019 144 S CA 1.102 59.274 58.200 -0.046 0.000 0.982 144 S CB -0.224 62.957 63.200 -0.032 0.000 0.789 144 S HN 0.512 nan 8.310 nan 0.000 0.490 145 Q N 0.204 119.973 119.800 -0.053 0.000 2.436 145 Q HA 0.095 4.435 4.340 0.000 0.000 0.209 145 Q C 1.183 177.165 176.000 -0.031 0.000 0.965 145 Q CA 0.342 56.122 55.803 -0.037 0.000 0.910 145 Q CB -0.230 28.484 28.738 -0.041 0.000 0.980 145 Q HN 0.576 nan 8.270 nan 0.000 0.491 146 G N 1.532 110.309 108.800 -0.038 0.000 2.386 146 G HA2 -0.240 3.720 3.960 0.000 0.000 0.295 146 G HA3 -0.240 3.720 3.960 0.000 0.000 0.295 146 G C 0.549 175.440 174.900 -0.016 0.000 0.979 146 G CA 0.567 45.652 45.100 -0.024 0.000 1.193 146 G HN 0.433 nan 8.290 nan 0.000 0.508 147 V N -2.648 117.252 119.914 -0.023 0.000 3.350 147 V HA 0.475 4.595 4.120 0.000 0.000 0.246 147 V C 1.392 177.485 176.094 -0.000 0.000 1.363 147 V CA 0.232 62.526 62.300 -0.010 0.000 1.162 147 V CB -0.155 31.660 31.823 -0.012 0.000 0.947 147 V HN 0.348 nan 8.190 nan 0.000 0.454 148 L N 2.561 123.778 121.223 -0.010 0.000 2.499 148 L HA 0.165 4.505 4.340 0.000 0.000 0.273 148 L C 1.854 178.748 176.870 0.040 0.000 1.195 148 L CA 0.520 55.372 54.840 0.020 0.000 0.882 148 L CB 0.664 42.730 42.059 0.011 0.000 1.133 148 L HN 0.365 nan 8.230 nan 0.000 0.483 149 K N 2.707 123.141 120.400 0.056 0.000 2.074 149 K HA -0.124 4.196 4.320 0.000 0.000 0.209 149 K C 0.106 176.746 176.600 0.067 0.000 1.048 149 K CA 1.386 57.707 56.287 0.056 0.000 0.926 149 K CB 0.296 32.833 32.500 0.061 0.000 0.713 149 K HN 0.663 nan 8.250 nan 0.000 0.444 150 E N -0.436 119.821 120.200 0.095 0.000 2.392 150 E HA 0.084 4.434 4.350 0.000 0.000 0.269 150 E C -1.340 175.357 176.600 0.161 0.000 0.924 150 E CA -0.701 55.763 56.400 0.107 0.000 0.784 150 E CB 1.649 31.410 29.700 0.103 0.000 1.292 150 E HN -0.005 nan 8.360 nan 0.000 0.447 151 D N 2.064 122.564 120.400 0.166 0.000 3.057 151 D HA 0.159 4.799 4.640 0.000 0.000 0.246 151 D C -1.145 175.355 176.300 0.333 0.000 1.238 151 D CA -0.004 54.151 54.000 0.258 0.000 0.949 151 D CB -0.197 40.715 40.800 0.188 0.000 1.086 151 D HN 0.281 nan 8.370 nan 0.000 0.487 152 V N -1.260 118.865 119.914 0.352 0.000 3.216 152 V HA 0.818 4.938 4.120 0.000 0.000 0.302 152 V C -1.257 174.971 176.094 0.223 0.000 1.286 152 V CA -1.227 61.174 62.300 0.168 0.000 1.048 152 V CB 1.922 33.759 31.823 0.022 0.000 1.081 152 V HN 0.029 nan 8.190 nan 0.000 0.442 153 F N -0.217 119.690 119.950 -0.071 0.000 2.581 153 F HA 0.936 5.463 4.527 0.000 0.000 0.311 153 F C -0.448 175.355 175.800 0.005 0.000 1.113 153 F CA -0.686 57.257 58.000 -0.095 0.000 0.935 153 F CB 1.607 40.390 39.000 -0.360 0.000 1.232 153 F HN 0.531 nan 8.300 nan 0.000 0.445 154 S N 2.227 118.033 115.700 0.177 0.000 2.578 154 S HA 0.738 5.208 4.470 0.000 0.000 0.301 154 S C -1.447 173.145 174.600 -0.013 0.000 1.091 154 S CA -0.515 57.733 58.200 0.079 0.000 1.032 154 S CB 1.394 64.701 63.200 0.178 0.000 1.064 154 S HN 0.500 nan 8.310 nan 0.000 0.508 155 F N 1.864 121.601 119.950 -0.354 0.000 2.520 155 F HA 0.489 5.017 4.527 0.000 0.000 0.322 155 F C -0.695 174.757 175.800 -0.580 0.000 1.103 155 F CA -0.766 57.002 58.000 -0.385 0.000 0.926 155 F CB 1.468 40.240 39.000 -0.379 0.000 1.154 155 F HN 0.586 nan 8.300 nan 0.000 0.453 156 Y N 4.458 124.570 120.300 -0.313 0.000 2.329 156 Y HA 0.455 5.005 4.550 0.000 0.000 0.328 156 Y C -1.944 173.974 175.900 0.030 0.000 0.992 156 Y CA -1.414 56.594 58.100 -0.154 0.000 1.151 156 Y CB 0.819 39.292 38.460 0.021 0.000 1.150 156 Y HN 0.565 nan 8.280 nan 0.000 0.450 157 Y N 6.405 126.200 120.300 -0.842 0.000 2.402 157 Y HA 0.257 4.807 4.550 0.000 0.000 0.332 157 Y C 0.318 175.735 175.900 -0.805 0.000 0.960 157 Y CA -1.048 56.532 58.100 -0.868 0.000 1.228 157 Y CB 1.215 39.130 38.460 -0.908 0.000 1.120 157 Y HN 0.670 nan 8.280 nan 0.000 0.491 158 N N 2.897 121.302 118.700 -0.491 0.000 2.467 158 N HA 0.207 4.947 4.740 0.000 0.000 0.262 158 N C -0.442 175.088 175.510 0.032 0.000 1.234 158 N CA -0.624 52.298 53.050 -0.212 0.000 0.952 158 N CB 0.811 39.293 38.487 -0.009 0.000 1.158 158 N HN 0.610 nan 8.380 nan 0.000 0.463 159 R N 0.894 121.414 120.500 0.034 0.000 2.641 159 R HA 0.015 4.355 4.340 0.000 0.000 0.269 159 R C -0.546 175.779 176.300 0.040 0.000 1.074 159 R CA -0.414 55.710 56.100 0.040 0.000 1.133 159 R CB 0.337 30.645 30.300 0.013 0.000 1.029 159 R HN 0.551 nan 8.270 nan 0.000 0.488 160 D N 1.012 121.424 120.400 0.020 0.000 2.425 160 D HA 0.008 4.648 4.640 0.000 0.000 0.247 160 D C -0.325 175.978 176.300 0.005 0.000 1.147 160 D CA 0.168 54.164 54.000 -0.007 0.000 0.879 160 D CB 0.813 41.593 40.800 -0.033 0.000 1.179 160 D HN 0.474 nan 8.370 nan 0.000 0.456 161 S N 2.241 117.947 115.700 0.010 0.000 2.745 161 S HA 0.347 4.817 4.470 0.000 0.000 0.292 161 S C 0.770 175.377 174.600 0.012 0.000 1.133 161 S CA -0.632 57.578 58.200 0.018 0.000 0.998 161 S CB 1.707 64.925 63.200 0.030 0.000 1.087 161 S HN 0.567 nan 8.310 nan 0.000 0.551 162 E N -0.040 120.169 120.200 0.016 0.000 2.460 162 E HA 0.122 4.472 4.350 0.000 0.000 0.200 162 E C -0.147 176.466 176.600 0.021 0.000 1.011 162 E CA -0.192 56.218 56.400 0.016 0.000 0.912 162 E CB 0.030 29.739 29.700 0.014 0.000 0.953 162 E HN 0.829 nan 8.360 nan 0.000 0.494 163 N N -0.233 118.481 118.700 0.024 0.000 2.564 163 N HA 0.191 4.931 4.740 0.000 0.000 0.248 163 N C -0.884 174.643 175.510 0.029 0.000 0.986 163 N CA -0.489 52.576 53.050 0.026 0.000 0.921 163 N CB 1.835 40.337 38.487 0.025 0.000 1.136 163 N HN -0.222 nan 8.380 nan 0.000 0.509 164 S N 1.984 117.702 115.700 0.030 0.000 3.911 164 S HA -0.072 4.398 4.470 0.000 0.000 0.188 164 S C 0.796 175.416 174.600 0.032 0.000 1.147 164 S CA -0.008 58.211 58.200 0.032 0.000 0.961 164 S CB -0.625 62.595 63.200 0.034 0.000 1.582 164 S HN 0.822 nan 8.310 nan 0.000 0.458 165 Q N -0.614 119.208 119.800 0.035 0.000 1.988 165 Q HA 0.154 4.494 4.340 0.000 0.000 0.202 165 Q C -0.168 175.860 176.000 0.048 0.000 0.760 165 Q CA -0.364 55.462 55.803 0.037 0.000 0.940 165 Q CB 0.343 29.101 28.738 0.032 0.000 1.214 165 Q HN 0.443 nan 8.270 nan 0.000 0.432 166 S N 1.739 117.470 115.700 0.053 0.000 2.478 166 S HA 0.600 5.071 4.470 0.000 0.000 0.312 166 S C 0.155 174.803 174.600 0.080 0.000 1.094 166 S CA -1.036 57.208 58.200 0.073 0.000 1.081 166 S CB 1.245 64.488 63.200 0.073 0.000 1.007 166 S HN 0.456 nan 8.310 nan 0.000 0.475 167 L N 1.883 123.171 121.223 0.107 0.000 2.525 167 L HA 0.482 4.822 4.340 0.000 0.000 0.278 167 L C 1.189 178.127 176.870 0.113 0.000 1.218 167 L CA -0.243 54.663 54.840 0.110 0.000 0.878 167 L CB -0.201 41.947 42.059 0.148 0.000 1.127 167 L HN 0.804 nan 8.230 nan 0.000 0.492 168 G N 2.512 111.351 108.800 0.065 0.000 2.422 168 G HA2 0.371 4.332 3.960 0.000 0.000 0.218 168 G HA3 0.371 4.332 3.960 0.000 0.000 0.218 168 G C 0.585 175.564 174.900 0.133 0.000 1.140 168 G CA 0.506 45.637 45.100 0.052 0.000 0.775 168 G HN 1.208 nan 8.290 nan 0.000 0.545 169 G N -2.005 106.878 108.800 0.139 0.000 2.441 169 G HA2 0.509 4.469 3.960 0.000 0.000 0.294 169 G HA3 0.509 4.469 3.960 0.000 0.000 0.294 169 G C -2.049 172.966 174.900 0.191 0.000 1.393 169 G CA -0.388 44.802 45.100 0.150 0.000 0.796 169 G HN 0.354 nan 8.290 nan 0.000 0.494 170 Q N -0.380 119.549 119.800 0.214 0.000 2.295 170 Q HA 0.564 4.905 4.340 0.000 0.000 0.268 170 Q C -1.742 174.216 176.000 -0.070 0.000 1.010 170 Q CA -0.697 55.172 55.803 0.109 0.000 0.856 170 Q CB 2.250 31.119 28.738 0.220 0.000 1.349 170 Q HN 0.561 nan 8.270 nan 0.000 0.412 171 I N 3.158 123.569 120.570 -0.266 0.000 2.404 171 I HA 0.416 4.586 4.170 0.000 0.000 0.293 171 I C -0.549 175.435 176.117 -0.222 0.000 0.992 171 I CA -1.027 59.972 61.300 -0.500 0.000 1.149 171 I CB 1.999 39.436 38.000 -0.938 0.000 1.315 171 I HN 0.332 nan 8.210 nan 0.000 0.446 172 V N 7.129 126.994 119.914 -0.082 0.000 2.370 172 V HA 0.302 4.422 4.120 0.000 0.000 0.283 172 V C -0.218 175.929 176.094 0.089 0.000 1.023 172 V CA -0.643 61.686 62.300 0.049 0.000 0.857 172 V CB 1.604 33.529 31.823 0.168 0.000 0.985 172 V HN 0.348 nan 8.190 nan 0.000 0.443 173 L N 4.623 125.904 121.223 0.097 0.000 2.260 173 L HA 0.699 5.040 4.340 0.000 0.000 0.289 173 L C 1.013 178.029 176.870 0.243 0.000 1.057 173 L CA 0.925 55.900 54.840 0.224 0.000 0.811 173 L CB 0.493 42.653 42.059 0.170 0.000 1.184 173 L HN 0.955 nan 8.230 nan 0.000 0.429 174 G N 2.072 111.076 108.800 0.340 0.000 2.130 174 G HA2 0.164 4.124 3.960 0.000 0.000 0.216 174 G HA3 0.164 4.124 3.960 0.000 0.000 0.216 174 G C 0.347 175.359 174.900 0.187 0.000 0.999 174 G CA 0.135 45.386 45.100 0.251 0.000 0.686 174 G HN 1.309 nan 8.290 nan 0.000 0.515 175 G N -1.905 107.009 108.800 0.190 0.000 2.441 175 G HA2 0.663 4.623 3.960 0.000 0.000 0.222 175 G HA3 0.663 4.623 3.960 0.000 0.000 0.222 175 G C -0.683 174.341 174.900 0.208 0.000 1.254 175 G CA 0.635 45.836 45.100 0.167 0.000 0.959 175 G HN 1.427 nan 8.290 nan 0.000 0.474 176 S N -0.457 115.400 115.700 0.260 0.000 2.588 176 S HA 0.628 5.098 4.470 0.000 0.000 0.275 176 S C -1.994 172.818 174.600 0.353 0.000 1.130 176 S CA -0.559 57.883 58.200 0.403 0.000 0.855 176 S CB 2.188 65.679 63.200 0.485 0.000 1.116 176 S HN 0.740 nan 8.310 nan 0.000 0.472 177 D N 1.377 122.004 120.400 0.378 0.000 2.427 177 D HA 0.431 5.071 4.640 0.000 0.000 0.226 177 D C -1.902 174.378 176.300 -0.034 0.000 1.076 177 D CA -2.278 51.815 54.000 0.155 0.000 0.849 177 D CB 1.465 42.356 40.800 0.151 0.000 1.052 177 D HN -0.004 nan 8.370 nan 0.000 0.515 178 P HA -0.180 nan 4.420 nan 0.000 0.217 178 P C 1.178 178.055 177.300 -0.705 0.000 1.148 178 P CA 1.031 63.714 63.100 -0.694 0.000 0.828 178 P CB 0.331 31.805 31.700 -0.376 0.000 0.783 179 Q N -1.378 118.132 119.800 -0.483 0.000 2.297 179 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 179 Q C 0.909 176.538 176.000 -0.619 0.000 0.981 179 Q CA 1.443 56.928 55.803 -0.529 0.000 0.876 179 Q CB -0.447 27.956 28.738 -0.558 0.000 0.921 179 Q HN 0.463 nan 8.270 nan 0.000 0.446 180 H N -1.825 117.022 119.070 -0.371 0.000 2.528 180 H HA 0.197 4.753 4.556 0.000 0.000 0.282 180 H C -1.250 173.957 175.328 -0.202 0.000 1.097 180 H CA -0.369 55.461 56.048 -0.363 0.000 1.121 180 H CB 0.478 29.933 29.762 -0.511 0.000 1.590 180 H HN 0.194 nan 8.280 nan 0.000 0.553 181 Y N -1.078 119.025 120.300 -0.328 0.000 2.581 181 Y HA 0.465 5.015 4.550 0.000 0.000 0.337 181 Y C -1.523 174.219 175.900 -0.264 0.000 1.108 181 Y CA -1.499 56.416 58.100 -0.307 0.000 1.033 181 Y CB 1.234 39.331 38.460 -0.605 0.000 1.318 181 Y HN 0.061 nan 8.280 nan 0.000 0.459 182 E N 1.534 121.703 120.200 -0.052 0.000 2.392 182 E HA 0.760 5.110 4.350 0.000 0.000 0.269 182 E C 0.028 176.628 176.600 0.001 0.000 0.924 182 E CA -1.129 55.208 56.400 -0.106 0.000 0.784 182 E CB 2.396 32.046 29.700 -0.083 0.000 1.292 182 E HN 1.505 nan 8.360 nan 0.000 0.447 183 G N 1.086 109.875 108.800 -0.019 0.000 2.693 183 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 183 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 183 G C -0.934 173.984 174.900 0.030 0.000 1.354 183 G CA -0.186 44.931 45.100 0.029 0.000 0.873 183 G HN 0.721 nan 8.290 nan 0.000 0.562 184 N N -1.078 117.655 118.700 0.056 0.000 2.472 184 N HA 0.611 5.351 4.740 0.000 0.000 0.289 184 N C -0.134 175.343 175.510 -0.056 0.000 1.156 184 N CA -0.641 52.402 53.050 -0.011 0.000 0.940 184 N CB 0.974 39.431 38.487 -0.050 0.000 1.200 184 N HN 0.358 nan 8.380 nan 0.000 0.511 185 F N 0.459 120.338 119.950 -0.118 0.000 2.406 185 F HA 0.169 4.696 4.527 0.000 0.000 0.327 185 F C 0.248 175.753 175.800 -0.492 0.000 1.153 185 F CA 0.107 57.934 58.000 -0.289 0.000 1.218 185 F CB 0.645 39.341 39.000 -0.506 0.000 1.215 185 F HN 0.402 nan 8.300 nan 0.000 0.570 186 H N 0.994 120.018 119.070 -0.078 0.000 2.924 186 H HA 0.312 4.868 4.556 0.000 0.000 0.333 186 H C -1.305 173.911 175.328 -0.187 0.000 0.979 186 H CA -0.626 55.418 56.048 -0.006 0.000 1.326 186 H CB 0.817 30.686 29.762 0.178 0.000 1.600 186 H HN 0.332 nan 8.280 nan 0.000 0.520 187 Y N 2.163 122.527 120.300 0.108 0.000 2.403 187 Y HA 0.546 5.096 4.550 0.000 0.000 0.323 187 Y C -0.221 175.693 175.900 0.024 0.000 1.226 187 Y CA -1.006 57.086 58.100 -0.013 0.000 1.235 187 Y CB 0.945 39.361 38.460 -0.072 0.000 1.248 187 Y HN 0.383 nan 8.280 nan 0.000 0.489 188 I N 1.517 122.162 120.570 0.125 0.000 2.548 188 I HA 0.243 4.413 4.170 0.000 0.000 0.287 188 I C -1.024 175.125 176.117 0.053 0.000 1.103 188 I CA -0.822 60.528 61.300 0.083 0.000 1.049 188 I CB 1.523 39.558 38.000 0.058 0.000 1.232 188 I HN 0.536 nan 8.210 nan 0.000 0.429 189 N N 5.137 123.863 118.700 0.043 0.000 2.479 189 N HA 0.417 5.157 4.740 0.000 0.000 0.257 189 N C -0.637 174.879 175.510 0.010 0.000 1.232 189 N CA -0.292 52.771 53.050 0.021 0.000 0.920 189 N CB 0.530 39.019 38.487 0.002 0.000 1.105 189 N HN 0.427 nan 8.380 nan 0.000 0.444 190 L N 2.285 123.508 121.223 0.000 0.000 2.456 190 L HA 0.120 4.460 4.340 0.000 0.000 0.272 190 L C 1.316 178.154 176.870 -0.054 0.000 1.189 190 L CA -0.116 54.710 54.840 -0.024 0.000 0.846 190 L CB 0.302 42.310 42.059 -0.085 0.000 1.111 190 L HN 0.561 nan 8.230 nan 0.000 0.475 191 I N 0.723 121.264 120.570 -0.048 0.000 3.062 191 I HA -0.074 4.097 4.170 0.000 0.000 0.217 191 I C 1.212 177.276 176.117 -0.089 0.000 1.045 191 I CA 0.282 61.551 61.300 -0.051 0.000 1.415 191 I CB -0.096 37.887 38.000 -0.029 0.000 1.269 191 I HN 0.572 nan 8.210 nan 0.000 0.414 192 K N 1.210 121.554 120.400 -0.093 0.000 2.402 192 K HA -0.013 4.307 4.320 0.000 0.000 0.265 192 K C -0.664 175.807 176.600 -0.214 0.000 0.978 192 K CA 0.521 56.733 56.287 -0.124 0.000 0.913 192 K CB 0.230 32.669 32.500 -0.102 0.000 0.954 192 K HN 0.204 nan 8.250 nan 0.000 0.511 193 T N 1.735 116.154 114.554 -0.226 0.000 2.771 193 T HA 0.444 4.794 4.350 0.000 0.000 0.291 193 T C 0.382 174.813 174.700 -0.449 0.000 0.954 193 T CA 0.232 62.137 62.100 -0.324 0.000 1.045 193 T CB 0.831 69.569 68.868 -0.217 0.000 0.917 193 T HN 0.730 nan 8.240 nan 0.000 0.484 194 G N 2.133 110.404 108.800 -0.881 0.000 2.182 194 G HA2 -0.129 3.831 3.960 0.000 0.000 0.248 194 G HA3 -0.129 3.831 3.960 0.000 0.000 0.248 194 G C -0.163 174.314 174.900 -0.706 0.000 1.042 194 G CA -0.180 44.273 45.100 -1.079 0.000 0.775 194 G HN 0.857 nan 8.290 nan 0.000 0.501 195 V N -1.267 118.193 119.914 -0.757 0.000 2.697 195 V HA 0.446 4.566 4.120 0.000 0.000 0.300 195 V C 0.043 176.060 176.094 -0.128 0.000 1.115 195 V CA -1.102 61.060 62.300 -0.230 0.000 0.912 195 V CB 1.438 33.198 31.823 -0.105 0.000 1.024 195 V HN 0.371 nan 8.190 nan 0.000 0.431 196 W N 3.593 125.052 121.300 0.264 0.000 1.224 196 W HA 0.374 5.034 4.660 0.000 0.000 0.503 196 W C 0.660 177.256 176.519 0.129 0.000 0.592 196 W CA 0.148 57.646 57.345 0.256 0.000 2.414 196 W CB 0.148 29.782 29.460 0.291 0.000 1.352 196 W HN 0.560 nan 8.180 nan 0.000 0.226 197 Q N 2.526 122.456 119.800 0.216 0.000 2.356 197 Q HA 0.601 4.941 4.340 0.000 0.000 0.270 197 Q C -0.477 175.567 176.000 0.075 0.000 1.058 197 Q CA -0.807 55.072 55.803 0.127 0.000 0.802 197 Q CB 1.849 30.631 28.738 0.074 0.000 1.303 197 Q HN 0.428 nan 8.270 nan 0.000 0.444 198 I N -0.749 119.856 120.570 0.059 0.000 3.002 198 I HA 0.562 4.732 4.170 0.000 0.000 0.310 198 I C -0.866 175.262 176.117 0.018 0.000 1.087 198 I CA -1.279 60.040 61.300 0.031 0.000 1.017 198 I CB 2.040 40.056 38.000 0.026 0.000 1.226 198 I HN 0.487 nan 8.210 nan 0.000 0.443 199 Q N 3.046 122.851 119.800 0.008 0.000 2.304 199 Q HA 0.403 4.744 4.340 0.000 0.000 0.260 199 Q C -0.929 175.062 176.000 -0.015 0.000 0.965 199 Q CA 0.129 55.931 55.803 -0.001 0.000 0.898 199 Q CB 1.164 29.895 28.738 -0.011 0.000 1.196 199 Q HN 0.747 nan 8.270 nan 0.000 0.402 200 M N 4.399 123.985 119.600 -0.023 0.000 2.205 200 M HA 0.319 4.799 4.480 0.000 0.000 0.344 200 M C -0.215 176.041 176.300 -0.073 0.000 1.085 200 M CA -0.068 55.201 55.300 -0.052 0.000 1.001 200 M CB 0.962 33.506 32.600 -0.092 0.000 1.626 200 M HN 0.658 nan 8.290 nan 0.000 0.442 201 K N 2.894 123.222 120.400 -0.120 0.000 2.365 201 K HA 0.301 4.622 4.320 0.000 0.000 0.197 201 K C 0.460 176.999 176.600 -0.101 0.000 1.042 201 K CA 0.380 56.550 56.287 -0.195 0.000 0.987 201 K CB 0.379 32.557 32.500 -0.536 0.000 0.779 201 K HN 0.895 nan 8.250 nan 0.000 0.484 202 G N -0.001 108.776 108.800 -0.039 0.000 2.377 202 G HA2 0.306 4.266 3.960 0.000 0.000 0.297 202 G HA3 0.306 4.266 3.960 0.000 0.000 0.297 202 G C -1.883 172.950 174.900 -0.112 0.000 1.547 202 G CA -0.799 44.283 45.100 -0.030 0.000 0.833 202 G HN -0.129 nan 8.290 nan 0.000 0.583 203 V N 1.229 121.024 119.914 -0.198 0.000 2.482 203 V HA 0.740 4.860 4.120 0.000 0.000 0.295 203 V C 0.133 176.069 176.094 -0.263 0.000 1.026 203 V CA -0.378 61.699 62.300 -0.372 0.000 0.856 203 V CB 1.416 32.888 31.823 -0.585 0.000 1.001 203 V HN 1.357 nan 8.190 nan 0.000 0.424 204 S N 3.943 119.471 115.700 -0.287 0.000 2.532 204 S HA 0.809 5.279 4.470 0.000 0.000 0.301 204 S C -0.861 173.617 174.600 -0.204 0.000 1.083 204 S CA -0.749 57.337 58.200 -0.189 0.000 1.025 204 S CB 2.089 65.206 63.200 -0.138 0.000 1.056 204 S HN 0.404 nan 8.310 nan 0.000 0.494 205 V N 3.255 123.092 119.914 -0.128 0.000 2.276 205 V HA 0.691 4.811 4.120 0.000 0.000 0.268 205 V C 1.141 177.201 176.094 -0.057 0.000 1.032 205 V CA 0.471 62.710 62.300 -0.101 0.000 0.810 205 V CB -0.463 31.316 31.823 -0.073 0.000 1.060 205 V HN 1.559 nan 8.190 nan 0.000 0.446 206 G N 4.593 113.361 108.800 -0.054 0.000 2.527 206 G HA2 -0.235 3.725 3.960 0.000 0.000 0.262 206 G HA3 -0.235 3.725 3.960 0.000 0.000 0.262 206 G C 0.433 175.311 174.900 -0.037 0.000 1.153 206 G CA 0.065 45.147 45.100 -0.031 0.000 0.954 206 G HN 0.726 nan 8.290 nan 0.000 0.552 207 S N 1.478 117.163 115.700 -0.026 0.000 2.945 207 S HA 0.579 5.049 4.470 0.000 0.000 0.227 207 S C 0.127 174.713 174.600 -0.023 0.000 1.353 207 S CA 0.802 58.987 58.200 -0.025 0.000 1.236 207 S CB -0.140 63.050 63.200 -0.017 0.000 1.069 207 S HN 1.880 nan 8.310 nan 0.000 0.509 208 S N -0.732 114.950 115.700 -0.031 0.000 2.392 208 S HA 0.123 4.593 4.470 0.000 0.000 0.246 208 S C -0.378 174.202 174.600 -0.035 0.000 0.999 208 S CA -0.738 57.447 58.200 -0.025 0.000 1.059 208 S CB 0.288 63.479 63.200 -0.015 0.000 1.194 208 S HN 0.034 nan 8.310 nan 0.000 0.421 209 T N 4.385 118.920 114.554 -0.032 0.000 4.492 209 T HA 0.121 4.471 4.350 0.000 0.000 0.222 209 T C 1.396 176.086 174.700 -0.017 0.000 0.836 209 T CA -0.043 62.036 62.100 -0.036 0.000 0.900 209 T CB -1.172 67.683 68.868 -0.021 0.000 1.399 209 T HN 0.681 nan 8.240 nan 0.000 0.877 210 L N -0.978 120.236 121.223 -0.014 0.000 2.549 210 L HA 0.322 4.662 4.340 0.000 0.000 0.229 210 L C 0.383 177.272 176.870 0.031 0.000 1.158 210 L CA 0.912 55.756 54.840 0.008 0.000 0.842 210 L CB -1.040 41.024 42.059 0.008 0.000 0.952 210 L HN 0.284 nan 8.230 nan 0.000 0.452 211 L N -1.413 119.825 121.223 0.025 0.000 2.333 211 L HA 0.359 4.699 4.340 0.000 0.000 0.263 211 L C 0.563 177.471 176.870 0.063 0.000 1.014 211 L CA -1.140 53.753 54.840 0.087 0.000 0.820 211 L CB 1.877 44.024 42.059 0.148 0.000 1.352 211 L HN 0.050 nan 8.230 nan 0.000 0.421 212 c N 1.611 120.304 118.600 0.154 0.000 3.886 212 c HA -0.163 4.407 4.570 0.000 0.000 0.295 212 c C 0.758 174.876 174.090 0.046 0.000 1.411 212 c CA -0.066 56.336 56.329 0.122 0.000 2.059 212 c CB -2.326 40.197 42.510 0.022 0.000 1.329 212 c HN 0.877 nan 8.230 nan 0.000 0.670 213 E N 0.814 121.044 120.200 0.049 0.000 2.371 213 E HA 0.453 4.803 4.350 0.000 0.000 0.257 213 E C 0.981 177.599 176.600 0.031 0.000 1.134 213 E CA 0.395 56.812 56.400 0.029 0.000 0.919 213 E CB 0.183 29.900 29.700 0.028 0.000 1.025 213 E HN 0.472 nan 8.360 nan 0.000 0.438 214 D N -0.543 119.868 120.400 0.018 0.000 2.978 214 D HA -0.165 4.475 4.640 0.000 0.000 0.205 214 D C 0.339 176.647 176.300 0.013 0.000 1.093 214 D CA 1.887 55.897 54.000 0.015 0.000 1.006 214 D CB -1.476 39.338 40.800 0.024 0.000 1.116 214 D HN 0.869 nan 8.370 nan 0.000 0.419 215 G N -0.924 107.882 108.800 0.011 0.000 2.692 215 G HA2 0.222 4.182 3.960 0.000 0.000 0.686 215 G HA3 0.222 4.182 3.960 0.000 0.000 0.686 215 G C 0.188 175.115 174.900 0.045 0.000 1.243 215 G CA -0.007 45.096 45.100 0.006 0.000 0.782 215 G HN 1.347 nan 8.290 nan 0.000 0.625 216 c N -0.326 118.304 118.600 0.050 0.000 3.293 216 c HA 0.890 5.460 4.570 0.000 0.000 0.362 216 c C -0.640 173.511 174.090 0.101 0.000 1.539 216 c CA -1.296 55.104 56.329 0.119 0.000 1.201 216 c CB 0.866 43.520 42.510 0.241 0.000 1.770 216 c HN 1.242 nan 8.230 nan 0.000 0.440 217 L N 1.463 122.783 121.223 0.162 0.000 2.334 217 L HA 0.842 5.182 4.340 0.000 0.000 0.270 217 L C 0.398 177.367 176.870 0.166 0.000 1.018 217 L CA -0.253 54.661 54.840 0.123 0.000 0.811 217 L CB 1.520 43.639 42.059 0.100 0.000 1.271 217 L HN 1.203 nan 8.230 nan 0.000 0.443 218 A N 2.297 125.174 122.820 0.095 0.000 2.385 218 A HA 0.650 4.970 4.320 0.000 0.000 0.290 218 A C -1.463 176.159 177.584 0.064 0.000 1.094 218 A CA -0.439 51.643 52.037 0.076 0.000 0.729 218 A CB 0.936 19.909 19.000 -0.044 0.000 1.194 218 A HN 0.525 nan 8.150 nan 0.000 0.442 219 L N 3.571 124.850 121.223 0.092 0.000 2.290 219 L HA 0.527 4.867 4.340 0.000 0.000 0.284 219 L C -0.403 176.517 176.870 0.083 0.000 1.078 219 L CA 0.030 54.938 54.840 0.113 0.000 0.815 219 L CB 1.448 43.580 42.059 0.122 0.000 1.162 219 L HN 0.423 nan 8.230 nan 0.000 0.435 220 V N 4.841 124.835 119.914 0.133 0.000 2.322 220 V HA 0.224 4.344 4.120 0.000 0.000 0.258 220 V C -0.311 175.858 176.094 0.125 0.000 1.074 220 V CA -0.459 61.906 62.300 0.108 0.000 0.909 220 V CB 0.586 32.496 31.823 0.146 0.000 1.090 220 V HN 0.665 nan 8.190 nan 0.000 0.486 221 D N 3.582 124.017 120.400 0.057 0.000 2.454 221 D HA 0.195 4.836 4.640 0.000 0.000 0.225 221 D C 1.472 177.754 176.300 -0.030 0.000 1.081 221 D CA -0.105 53.910 54.000 0.024 0.000 0.864 221 D CB 1.736 42.580 40.800 0.074 0.000 1.040 221 D HN 0.614 nan 8.370 nan 0.000 0.517 222 T N -0.202 114.227 114.554 -0.208 0.000 3.007 222 T HA -0.016 4.334 4.350 0.000 0.000 0.270 222 T C 1.587 176.315 174.700 0.046 0.000 1.107 222 T CA 0.602 62.545 62.100 -0.262 0.000 1.118 222 T CB 0.051 68.340 68.868 -0.964 0.000 0.889 222 T HN 0.300 nan 8.240 nan 0.000 0.506 223 G N 0.483 109.290 108.800 0.012 0.000 3.314 223 G HA2 0.567 4.527 3.960 0.000 0.000 0.238 223 G HA3 0.567 4.527 3.960 0.000 0.000 0.238 223 G C 0.222 175.163 174.900 0.069 0.000 1.184 223 G CA -0.052 45.068 45.100 0.034 0.000 0.806 223 G HN 0.808 nan 8.290 nan 0.000 0.536 224 A N -0.306 122.588 122.820 0.123 0.000 2.318 224 A HA 0.697 5.017 4.320 0.000 0.000 0.324 224 A C 1.111 178.824 177.584 0.215 0.000 1.170 224 A CA -0.248 51.881 52.037 0.155 0.000 0.810 224 A CB 1.440 20.538 19.000 0.163 0.000 1.198 224 A HN 0.081 nan 8.150 nan 0.000 0.484 225 S N 0.846 116.657 115.700 0.184 0.000 2.357 225 S HA 0.055 4.526 4.470 0.000 0.000 0.221 225 S C 0.440 175.315 174.600 0.459 0.000 1.031 225 S CA 1.027 59.367 58.200 0.233 0.000 0.982 225 S CB -0.250 62.943 63.200 -0.012 0.000 0.853 225 S HN 0.711 nan 8.310 nan 0.000 0.458 226 Y N -0.197 120.216 120.300 0.189 0.000 2.631 226 Y HA 0.524 5.074 4.550 0.000 0.000 0.328 226 Y C 0.160 176.178 175.900 0.197 0.000 1.118 226 Y CA -1.521 56.663 58.100 0.140 0.000 1.206 226 Y CB 0.831 39.221 38.460 -0.116 0.000 1.337 226 Y HN -0.015 nan 8.280 nan 0.000 0.515 227 I N 1.558 122.352 120.570 0.372 0.000 2.472 227 I HA 0.140 4.310 4.170 0.000 0.000 0.290 227 I C -0.274 176.065 176.117 0.370 0.000 1.016 227 I CA 0.163 61.638 61.300 0.291 0.000 1.348 227 I CB 1.180 39.327 38.000 0.245 0.000 1.417 227 I HN 0.542 nan 8.210 nan 0.000 0.521 228 S N 3.978 119.871 115.700 0.323 0.000 2.569 228 S HA 0.910 5.380 4.470 0.000 0.000 0.280 228 S C -0.556 174.091 174.600 0.078 0.000 1.111 228 S CA -0.682 57.667 58.200 0.248 0.000 0.887 228 S CB 2.161 65.481 63.200 0.200 0.000 1.095 228 S HN 0.818 nan 8.310 nan 0.000 0.476 229 G N 0.605 109.260 108.800 -0.242 0.000 2.798 229 G HA2 0.656 4.616 3.960 0.000 0.000 0.286 229 G HA3 0.656 4.616 3.960 0.000 0.000 0.286 229 G C -0.434 174.150 174.900 -0.526 0.000 1.389 229 G CA -0.471 44.092 45.100 -0.895 0.000 0.894 229 G HN 1.361 nan 8.290 nan 0.000 0.488 230 S N -0.895 114.468 115.700 -0.561 0.000 2.584 230 S HA 0.225 4.695 4.470 0.000 0.000 0.270 230 S C 1.504 175.987 174.600 -0.195 0.000 1.346 230 S CA 0.688 58.723 58.200 -0.274 0.000 1.018 230 S CB 1.048 64.121 63.200 -0.212 0.000 0.899 230 S HN 0.573 nan 8.310 nan 0.000 0.542 231 T N 2.954 117.454 114.554 -0.090 0.000 2.653 231 T HA -0.180 4.170 4.350 0.000 0.000 0.268 231 T C 2.100 176.779 174.700 -0.035 0.000 1.035 231 T CA 2.247 64.333 62.100 -0.024 0.000 1.154 231 T CB -0.938 67.938 68.868 0.013 0.000 0.862 231 T HN 0.745 nan 8.240 nan 0.000 0.441 232 S N 1.571 117.242 115.700 -0.049 0.000 2.359 232 S HA -0.152 4.318 4.470 0.000 0.000 0.223 232 S C 2.516 177.085 174.600 -0.051 0.000 1.039 232 S CA 1.548 59.728 58.200 -0.033 0.000 1.042 232 S CB -0.617 62.568 63.200 -0.025 0.000 0.915 232 S HN 0.510 nan 8.310 nan 0.000 0.439 233 S N 1.591 117.217 115.700 -0.124 0.000 2.359 233 S HA -0.043 4.428 4.470 0.000 0.000 0.224 233 S C 1.851 176.380 174.600 -0.118 0.000 1.035 233 S CA 1.051 59.171 58.200 -0.132 0.000 1.018 233 S CB -0.455 62.478 63.200 -0.445 0.000 0.876 233 S HN 0.292 nan 8.310 nan 0.000 0.448 234 I N 2.151 122.609 120.570 -0.186 0.000 2.179 234 I HA -0.143 4.027 4.170 0.000 0.000 0.242 234 I C 2.379 178.403 176.117 -0.155 0.000 1.088 234 I CA 1.296 62.500 61.300 -0.161 0.000 1.357 234 I CB -1.584 36.342 38.000 -0.122 0.000 1.051 234 I HN 0.391 nan 8.210 nan 0.000 0.409 235 E N 0.525 120.691 120.200 -0.055 0.000 2.118 235 E HA -0.272 4.078 4.350 0.000 0.000 0.195 235 E C 2.189 178.780 176.600 -0.013 0.000 0.992 235 E CA 1.313 57.715 56.400 0.003 0.000 0.804 235 E CB -0.118 29.617 29.700 0.058 0.000 0.741 235 E HN 0.438 nan 8.360 nan 0.000 0.458 236 K N 0.946 121.341 120.400 -0.009 0.000 2.031 236 K HA -0.073 4.248 4.320 0.000 0.000 0.205 236 K C 2.242 178.843 176.600 0.001 0.000 1.049 236 K CA 0.501 56.795 56.287 0.011 0.000 0.939 236 K CB -0.028 32.492 32.500 0.033 0.000 0.717 236 K HN 0.092 nan 8.250 nan 0.000 0.438 237 L N 0.659 121.878 121.223 -0.006 0.000 1.994 237 L HA -0.217 4.124 4.340 0.000 0.000 0.208 237 L C 2.355 179.188 176.870 -0.062 0.000 1.071 237 L CA 1.213 56.047 54.840 -0.010 0.000 0.745 237 L CB -0.193 41.883 42.059 0.030 0.000 0.892 237 L HN 0.342 nan 8.230 nan 0.000 0.431 238 M N -0.028 119.478 119.600 -0.158 0.000 2.108 238 M HA -0.251 4.229 4.480 0.000 0.000 0.261 238 M C 2.113 178.394 176.300 -0.032 0.000 1.066 238 M CA 2.172 57.357 55.300 -0.192 0.000 1.107 238 M CB -1.262 30.995 32.600 -0.571 0.000 1.356 238 M HN 0.445 nan 8.290 nan 0.000 0.406 239 E N 0.196 120.394 120.200 -0.002 0.000 2.204 239 E HA -0.054 4.297 4.350 0.000 0.000 0.194 239 E C 1.763 178.381 176.600 0.030 0.000 0.989 239 E CA 1.276 57.697 56.400 0.036 0.000 0.824 239 E CB -0.322 29.402 29.700 0.041 0.000 0.756 239 E HN 0.403 nan 8.360 nan 0.000 0.477 240 A N 0.870 123.700 122.820 0.016 0.000 2.167 240 A HA 0.101 4.421 4.320 0.000 0.000 0.214 240 A C 1.969 179.570 177.584 0.027 0.000 1.151 240 A CA 0.523 52.571 52.037 0.018 0.000 0.735 240 A CB -0.219 18.785 19.000 0.008 0.000 0.802 240 A HN 0.326 nan 8.150 nan 0.000 0.467 241 L N -1.983 119.260 121.223 0.034 0.000 2.638 241 L HA 0.268 4.608 4.340 0.000 0.000 0.232 241 L C 1.458 178.370 176.870 0.071 0.000 1.099 241 L CA 0.485 55.362 54.840 0.061 0.000 0.883 241 L CB 0.119 42.223 42.059 0.076 0.000 1.136 241 L HN 0.492 nan 8.230 nan 0.000 0.492 242 G N 1.322 110.161 108.800 0.065 0.000 2.198 242 G HA2 -0.224 3.737 3.960 0.000 0.000 0.257 242 G HA3 -0.224 3.737 3.960 0.000 0.000 0.257 242 G C 0.222 175.181 174.900 0.099 0.000 1.042 242 G CA 0.201 45.345 45.100 0.073 0.000 0.791 242 G HN 0.464 nan 8.290 nan 0.000 0.502 243 A N -0.574 122.324 122.820 0.129 0.000 2.293 243 A HA 0.833 5.153 4.320 0.000 0.000 0.302 243 A C 0.333 178.079 177.584 0.270 0.000 1.119 243 A CA -0.213 51.947 52.037 0.204 0.000 0.823 243 A CB 0.878 20.023 19.000 0.241 0.000 1.097 243 A HN 0.420 nan 8.150 nan 0.000 0.491 244 K N 1.065 121.605 120.400 0.232 0.000 2.270 244 K HA 0.338 4.658 4.320 0.000 0.000 0.255 244 K C -0.554 176.027 176.600 -0.031 0.000 0.936 244 K CA -0.600 55.761 56.287 0.124 0.000 0.809 244 K CB 2.160 34.691 32.500 0.052 0.000 1.131 244 K HN 0.666 nan 8.250 nan 0.000 0.427 245 K N 3.962 124.204 120.400 -0.263 0.000 2.312 245 K HA 0.154 4.475 4.320 0.000 0.000 0.287 245 K C -0.126 176.268 176.600 -0.342 0.000 1.062 245 K CA -0.033 55.852 56.287 -0.671 0.000 0.934 245 K CB 0.626 32.668 32.500 -0.763 0.000 1.027 245 K HN 0.551 nan 8.250 nan 0.000 0.478 246 R N 3.086 123.410 120.500 -0.293 0.000 1.511 246 R HA 0.194 4.535 4.340 0.000 0.000 0.111 246 R C 1.793 177.925 176.300 -0.281 0.000 1.705 246 R CA -0.300 55.678 56.100 -0.203 0.000 1.912 246 R CB -0.521 29.707 30.300 -0.120 0.000 1.115 246 R HN 0.553 nan 8.270 nan 0.000 0.582 247 L N -0.105 120.958 121.223 -0.267 0.000 1.868 247 L HA -0.049 4.291 4.340 0.000 0.000 0.222 247 L C 1.390 177.835 176.870 -0.710 0.000 1.108 247 L CA 1.427 55.967 54.840 -0.500 0.000 0.822 247 L CB -0.186 41.703 42.059 -0.282 0.000 0.891 247 L HN 0.307 nan 8.230 nan 0.000 0.441 248 F N -0.944 118.998 119.950 -0.013 0.000 2.698 248 F HA 0.164 4.691 4.527 0.000 0.000 0.304 248 F C -0.242 175.619 175.800 0.101 0.000 1.108 248 F CA -0.875 57.131 58.000 0.010 0.000 1.263 248 F CB 0.166 39.171 39.000 0.009 0.000 1.013 248 F HN 0.234 nan 8.300 nan 0.000 0.532 249 D N -2.262 118.236 120.400 0.165 0.000 2.610 249 D HA 0.308 4.949 4.640 0.000 0.000 0.271 249 D C -1.212 175.124 176.300 0.058 0.000 1.174 249 D CA -0.787 53.396 54.000 0.305 0.000 0.949 249 D CB 0.914 41.975 40.800 0.436 0.000 1.430 249 D HN -0.177 nan 8.370 nan 0.000 0.467 250 Y N -1.139 119.266 120.300 0.174 0.000 2.534 250 Y HA 0.618 5.168 4.550 0.000 0.000 0.329 250 Y C 0.435 176.395 175.900 0.099 0.000 1.154 250 Y CA -0.880 57.291 58.100 0.118 0.000 1.192 250 Y CB 2.038 40.569 38.460 0.119 0.000 1.275 250 Y HN 0.474 nan 8.280 nan 0.000 0.491 251 V N -1.002 119.045 119.914 0.223 0.000 3.114 251 V HA 0.923 5.043 4.120 0.000 0.000 0.308 251 V C -1.522 174.655 176.094 0.139 0.000 1.168 251 V CA -0.926 61.462 62.300 0.147 0.000 1.015 251 V CB 1.580 33.449 31.823 0.077 0.000 1.050 251 V HN 0.518 nan 8.190 nan 0.000 0.433 252 V N 1.091 121.068 119.914 0.105 0.000 3.040 252 V HA 0.529 4.649 4.120 0.000 0.000 0.312 252 V C -0.170 175.958 176.094 0.058 0.000 1.115 252 V CA -1.085 61.267 62.300 0.086 0.000 0.998 252 V CB 2.383 34.258 31.823 0.086 0.000 1.042 252 V HN 0.997 nan 8.190 nan 0.000 0.433 253 K N 0.804 121.233 120.400 0.050 0.000 2.379 253 K HA 0.154 4.474 4.320 0.000 0.000 0.284 253 K C 0.874 177.495 176.600 0.035 0.000 1.044 253 K CA -0.267 56.043 56.287 0.038 0.000 0.974 253 K CB 0.400 32.923 32.500 0.038 0.000 0.962 253 K HN 0.754 nan 8.250 nan 0.000 0.474 254 c N 2.505 121.119 118.600 0.024 0.000 2.385 254 c HA -0.203 4.367 4.570 0.000 0.000 0.275 254 c C 2.280 176.398 174.090 0.048 0.000 1.207 254 c CA 1.393 57.727 56.329 0.009 0.000 1.760 254 c CB -1.071 41.424 42.510 -0.025 0.000 2.051 254 c HN 0.974 nan 8.230 nan 0.000 0.467 255 N N 1.316 120.061 118.700 0.074 0.000 2.430 255 N HA -0.180 4.560 4.740 0.000 0.000 0.186 255 N C 1.103 176.662 175.510 0.081 0.000 1.032 255 N CA 1.436 54.550 53.050 0.107 0.000 0.893 255 N CB -0.628 37.906 38.487 0.079 0.000 0.957 255 N HN 0.680 nan 8.380 nan 0.000 0.442 256 E N -0.154 120.080 120.200 0.058 0.000 2.340 256 E HA 0.099 4.449 4.350 0.000 0.000 0.194 256 E C 1.998 178.620 176.600 0.037 0.000 0.996 256 E CA 0.296 56.724 56.400 0.047 0.000 0.869 256 E CB -0.060 29.667 29.700 0.045 0.000 0.835 256 E HN 0.499 nan 8.360 nan 0.000 0.493 257 G N 2.676 111.492 108.800 0.027 0.000 2.529 257 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 257 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 257 G C -0.818 174.062 174.900 -0.034 0.000 1.177 257 G CA 0.717 45.806 45.100 -0.017 0.000 0.773 257 G HN 0.238 nan 8.290 nan 0.000 0.573 258 P HA -0.052 nan 4.420 nan 0.000 0.218 258 P C 2.037 179.337 177.300 -0.000 0.000 1.148 258 P CA 2.018 65.127 63.100 0.015 0.000 0.822 258 P CB -0.197 31.548 31.700 0.076 0.000 0.784 259 T N -4.243 110.319 114.554 0.013 0.000 3.129 259 T HA 0.137 4.487 4.350 0.000 0.000 0.251 259 T C 0.659 175.373 174.700 0.023 0.000 1.117 259 T CA -0.091 62.018 62.100 0.015 0.000 1.034 259 T CB -0.880 68.000 68.868 0.019 0.000 0.968 259 T HN -0.087 nan 8.240 nan 0.000 0.526 260 L N 2.836 124.072 121.223 0.022 0.000 2.467 260 L HA 0.327 4.667 4.340 0.000 0.000 0.270 260 L C -1.562 175.358 176.870 0.083 0.000 1.205 260 L CA -1.937 52.942 54.840 0.066 0.000 0.828 260 L CB 0.178 42.288 42.059 0.086 0.000 1.101 260 L HN 0.149 nan 8.230 nan 0.000 0.479 261 P HA 0.136 nan 4.420 nan 0.000 0.276 261 P C -1.229 176.157 177.300 0.144 0.000 1.261 261 P CA -0.625 62.529 63.100 0.090 0.000 0.800 261 P CB 0.726 32.457 31.700 0.052 0.000 1.066 262 D N 0.094 120.544 120.400 0.084 0.000 2.341 262 D HA 0.338 4.978 4.640 0.000 0.000 0.245 262 D C 0.160 176.462 176.300 0.002 0.000 1.106 262 D CA 0.309 54.361 54.000 0.087 0.000 0.905 262 D CB 0.376 41.196 40.800 0.034 0.000 1.202 262 D HN 0.228 nan 8.370 nan 0.000 0.426 263 I N 1.072 121.617 120.570 -0.041 0.000 2.436 263 I HA 0.217 4.387 4.170 0.000 0.000 0.289 263 I C -0.201 175.722 176.117 -0.323 0.000 1.010 263 I CA -0.480 60.667 61.300 -0.256 0.000 1.098 263 I CB 1.572 39.344 38.000 -0.380 0.000 1.266 263 I HN 0.057 nan 8.210 nan 0.000 0.434 264 S N 5.336 120.754 115.700 -0.469 0.000 2.532 264 S HA 0.697 5.167 4.470 0.000 0.000 0.301 264 S C -0.892 173.311 174.600 -0.663 0.000 1.083 264 S CA -0.511 57.463 58.200 -0.377 0.000 1.025 264 S CB 1.450 64.538 63.200 -0.186 0.000 1.056 264 S HN 0.293 nan 8.310 nan 0.000 0.494 265 F N 1.259 121.226 119.950 0.028 0.000 2.445 265 F HA 0.305 4.832 4.527 0.000 0.000 0.348 265 F C 0.347 176.201 175.800 0.090 0.000 1.125 265 F CA -0.673 57.315 58.000 -0.019 0.000 0.983 265 F CB 0.891 39.867 39.000 -0.040 0.000 1.198 265 F HN 0.664 nan 8.300 nan 0.000 0.436 266 H N 5.118 124.220 119.070 0.054 0.000 3.004 266 H HA 0.482 5.038 4.556 0.000 0.000 0.267 266 H C -0.989 174.386 175.328 0.080 0.000 1.165 266 H CA -0.336 55.746 56.048 0.057 0.000 1.450 266 H CB 0.420 30.177 29.762 -0.009 0.000 1.488 266 H HN 0.542 nan 8.280 nan 0.000 0.478 267 L N 4.428 125.876 121.223 0.375 0.000 2.343 267 L HA 0.296 4.636 4.340 0.000 0.000 0.278 267 L C 0.975 178.000 176.870 0.258 0.000 0.996 267 L CA -0.579 54.393 54.840 0.219 0.000 0.831 267 L CB 1.840 43.971 42.059 0.120 0.000 1.232 267 L HN 0.941 nan 8.230 nan 0.000 0.413 268 G N 2.134 111.010 108.800 0.127 0.000 2.356 268 G HA2 -0.101 3.859 3.960 0.000 0.000 0.296 268 G HA3 -0.101 3.859 3.960 0.000 0.000 0.296 268 G C 0.760 175.764 174.900 0.173 0.000 1.022 268 G CA 0.540 45.716 45.100 0.126 0.000 0.961 268 G HN 1.439 nan 8.290 nan 0.000 0.510 269 G N -1.154 107.767 108.800 0.202 0.000 2.462 269 G HA2 0.234 4.194 3.960 0.000 0.000 0.283 269 G HA3 0.234 4.194 3.960 0.000 0.000 0.283 269 G C -0.117 174.909 174.900 0.211 0.000 1.043 269 G CA 0.802 46.087 45.100 0.309 0.000 1.300 269 G HN 1.989 nan 8.290 nan 0.000 0.518 270 K N 0.268 120.785 120.400 0.195 0.000 2.474 270 K HA 0.242 4.562 4.320 0.000 0.000 0.313 270 K C -0.470 176.029 176.600 -0.169 0.000 1.204 270 K CA -0.491 55.741 56.287 -0.092 0.000 1.122 270 K CB 0.483 32.892 32.500 -0.153 0.000 1.407 270 K HN 0.152 nan 8.250 nan 0.000 0.450 271 E N 3.543 123.559 120.200 -0.307 0.000 2.265 271 E HA 0.080 4.430 4.350 0.000 0.000 0.272 271 E C -0.617 175.791 176.600 -0.320 0.000 1.067 271 E CA 0.058 56.313 56.400 -0.242 0.000 0.900 271 E CB 0.174 29.729 29.700 -0.243 0.000 1.017 271 E HN 0.371 nan 8.360 nan 0.000 0.431 272 Y N 1.483 121.726 120.300 -0.095 0.000 2.454 272 Y HA 0.137 4.687 4.550 0.000 0.000 0.345 272 Y C 0.570 176.555 175.900 0.141 0.000 0.970 272 Y CA -0.344 57.641 58.100 -0.192 0.000 1.204 272 Y CB 0.976 39.161 38.460 -0.459 0.000 1.122 272 Y HN 0.093 nan 8.280 nan 0.000 0.514 273 T N 5.362 120.072 114.554 0.259 0.000 2.799 273 T HA 0.491 4.841 4.350 0.000 0.000 0.286 273 T C -0.176 174.673 174.700 0.249 0.000 0.973 273 T CA -0.646 61.578 62.100 0.206 0.000 1.035 273 T CB 0.553 69.465 68.868 0.073 0.000 0.932 273 T HN 0.368 nan 8.240 nan 0.000 0.469 274 L N 3.050 124.418 121.223 0.242 0.000 2.287 274 L HA 0.384 4.724 4.340 0.000 0.000 0.287 274 L C 0.844 177.860 176.870 0.243 0.000 1.022 274 L CA -0.703 54.283 54.840 0.245 0.000 0.814 274 L CB 1.467 43.746 42.059 0.366 0.000 1.217 274 L HN 0.611 nan 8.230 nan 0.000 0.420 275 T N 0.433 115.078 114.554 0.151 0.000 2.849 275 T HA 0.034 4.385 4.350 0.000 0.000 0.284 275 T C 1.349 176.069 174.700 0.033 0.000 1.004 275 T CA -0.020 62.135 62.100 0.092 0.000 1.021 275 T CB 1.452 70.320 68.868 0.000 0.000 1.013 275 T HN 0.843 nan 8.240 nan 0.000 0.527 276 S N 1.488 117.112 115.700 -0.126 0.000 2.383 276 S HA -0.149 4.322 4.470 0.000 0.000 0.229 276 S C 2.338 176.609 174.600 -0.548 0.000 1.030 276 S CA 0.977 58.803 58.200 -0.623 0.000 1.002 276 S CB -0.740 62.255 63.200 -0.342 0.000 0.829 276 S HN 0.766 nan 8.310 nan 0.000 0.467 277 A N 2.066 124.730 122.820 -0.260 0.000 2.076 277 A HA -0.120 4.201 4.320 0.000 0.000 0.220 277 A C 1.843 179.298 177.584 -0.214 0.000 1.160 277 A CA 1.633 53.549 52.037 -0.202 0.000 0.653 277 A CB -0.635 18.299 19.000 -0.111 0.000 0.801 277 A HN 0.553 nan 8.150 nan 0.000 0.455 278 D N -1.725 118.571 120.400 -0.174 0.000 2.249 278 D HA -0.035 4.605 4.640 0.000 0.000 0.205 278 D C 1.183 177.441 176.300 -0.070 0.000 0.962 278 D CA 1.480 55.422 54.000 -0.097 0.000 0.860 278 D CB -0.125 40.676 40.800 0.001 0.000 0.955 278 D HN 0.855 nan 8.370 nan 0.000 0.505 279 Y N -1.118 119.106 120.300 -0.128 0.000 2.527 279 Y HA 0.438 4.989 4.550 0.000 0.000 0.247 279 Y C -0.032 175.739 175.900 -0.215 0.000 1.138 279 Y CA -0.749 57.258 58.100 -0.155 0.000 1.228 279 Y CB 0.174 38.616 38.460 -0.031 0.000 1.252 279 Y HN -0.231 nan 8.280 nan 0.000 0.531 280 V N 1.395 121.040 119.914 -0.447 0.000 2.555 280 V HA 0.486 4.607 4.120 0.000 0.000 0.302 280 V C -1.280 174.637 176.094 -0.295 0.000 1.038 280 V CA -1.156 60.973 62.300 -0.285 0.000 0.887 280 V CB 1.104 32.755 31.823 -0.285 0.000 0.991 280 V HN 0.141 nan 8.190 nan 0.000 0.434 281 F N 4.928 124.811 119.950 -0.113 0.000 2.566 281 F HA 0.383 4.910 4.527 0.000 0.000 0.349 281 F C 0.819 176.546 175.800 -0.120 0.000 1.245 281 F CA -0.002 57.940 58.000 -0.098 0.000 1.169 281 F CB 0.629 39.588 39.000 -0.067 0.000 1.470 281 F HN 0.560 nan 8.300 nan 0.000 0.634 282 Q N 2.944 122.707 119.800 -0.061 0.000 2.641 282 Q HA 0.074 4.414 4.340 0.000 0.000 0.225 282 Q C 0.366 176.251 176.000 -0.192 0.000 1.309 282 Q CA 0.438 56.146 55.803 -0.158 0.000 0.935 282 Q CB -0.079 28.538 28.738 -0.200 0.000 1.557 282 Q HN 0.604 nan 8.270 nan 0.000 0.563 283 E N 0.494 120.609 120.200 -0.141 0.000 2.465 283 E HA 0.207 4.557 4.350 0.000 0.000 0.195 283 E C -0.422 176.068 176.600 -0.183 0.000 1.028 283 E CA -0.162 56.162 56.400 -0.127 0.000 0.899 283 E CB 0.718 30.392 29.700 -0.044 0.000 1.032 283 E HN 0.396 nan 8.360 nan 0.000 0.468 284 S N -1.266 114.243 115.700 -0.319 0.000 2.656 284 S HA 0.281 4.751 4.470 0.000 0.000 0.265 284 S C -1.671 172.664 174.600 -0.442 0.000 1.110 284 S CA -0.575 57.455 58.200 -0.284 0.000 0.821 284 S CB 0.349 63.489 63.200 -0.100 0.000 1.099 284 S HN 0.149 nan 8.310 nan 0.000 0.471 285 Y N 0.701 121.003 120.300 0.003 0.000 2.563 285 Y HA 0.446 4.996 4.550 0.000 0.000 0.250 285 Y C 1.060 176.961 175.900 0.002 0.000 1.126 285 Y CA -0.052 58.047 58.100 -0.000 0.000 1.231 285 Y CB 0.713 39.171 38.460 -0.004 0.000 1.288 285 Y HN 0.506 nan 8.280 nan 0.000 0.537 286 S N 0.480 116.246 115.700 0.110 0.000 2.576 286 S HA 0.097 4.567 4.470 0.000 0.000 0.276 286 S C 1.457 176.089 174.600 0.053 0.000 1.339 286 S CA 0.366 58.610 58.200 0.072 0.000 1.039 286 S CB 0.740 63.967 63.200 0.045 0.000 0.902 286 S HN 0.418 nan 8.310 nan 0.000 0.516 287 S N 3.343 119.070 115.700 0.046 0.000 2.528 287 S HA 0.163 4.633 4.470 0.000 0.000 0.219 287 S C 0.963 175.580 174.600 0.027 0.000 0.985 287 S CA 0.056 58.278 58.200 0.036 0.000 0.914 287 S CB -0.193 63.027 63.200 0.032 0.000 0.776 287 S HN 0.766 nan 8.310 nan 0.000 0.526 288 K N 0.742 121.156 120.400 0.025 0.000 2.437 288 K HA 0.289 4.609 4.320 0.000 0.000 0.198 288 K C -0.090 176.519 176.600 0.014 0.000 1.024 288 K CA 0.196 56.493 56.287 0.018 0.000 1.148 288 K CB 0.237 32.747 32.500 0.016 0.000 0.860 288 K HN 0.315 nan 8.250 nan 0.000 0.515 289 K N 0.786 121.194 120.400 0.014 0.000 2.482 289 K HA 0.442 4.762 4.320 0.000 0.000 0.257 289 K C -0.985 175.620 176.600 0.009 0.000 0.969 289 K CA -0.712 55.579 56.287 0.007 0.000 0.842 289 K CB 2.164 34.663 32.500 -0.000 0.000 1.359 289 K HN -0.114 nan 8.250 nan 0.000 0.441 290 L N 1.181 122.407 121.223 0.006 0.000 2.322 290 L HA 0.490 4.830 4.340 0.000 0.000 0.279 290 L C -0.713 176.164 176.870 0.013 0.000 1.036 290 L CA -0.940 53.908 54.840 0.014 0.000 0.807 290 L CB 1.612 43.679 42.059 0.014 0.000 1.226 290 L HN 0.570 nan 8.230 nan 0.000 0.433 291 c N 1.252 119.869 118.600 0.028 0.000 2.340 291 c HA 0.431 5.001 4.570 0.000 0.000 0.323 291 c C 0.600 174.738 174.090 0.080 0.000 1.260 291 c CA -0.546 55.806 56.329 0.038 0.000 1.464 291 c CB 1.451 43.970 42.510 0.015 0.000 2.156 291 c HN 0.763 nan 8.230 nan 0.000 0.476 292 T N 4.672 119.285 114.554 0.098 0.000 2.898 292 T HA 0.365 4.715 4.350 0.000 0.000 0.301 292 T C -0.121 174.722 174.700 0.238 0.000 1.049 292 T CA 0.004 62.187 62.100 0.137 0.000 1.095 292 T CB 0.335 69.227 68.868 0.040 0.000 0.976 292 T HN 0.415 nan 8.240 nan 0.000 0.539 293 L N 1.578 122.919 121.223 0.195 0.000 2.317 293 L HA 0.557 4.897 4.340 0.000 0.000 0.281 293 L C 0.780 177.604 176.870 -0.078 0.000 1.024 293 L CA -1.190 53.746 54.840 0.160 0.000 0.810 293 L CB 1.308 43.496 42.059 0.215 0.000 1.240 293 L HN 0.727 nan 8.230 nan 0.000 0.427 294 A N 5.618 128.302 122.820 -0.228 0.000 3.033 294 A HA 0.533 4.853 4.320 0.000 0.000 0.250 294 A C 0.030 177.306 177.584 -0.514 0.000 1.633 294 A CA 0.179 51.670 52.037 -0.911 0.000 1.290 294 A CB -1.011 17.701 19.000 -0.482 0.000 1.048 294 A HN 0.585 nan 8.150 nan 0.000 0.648 295 I N 0.542 120.971 120.570 -0.235 0.000 2.649 295 I HA 0.359 4.529 4.170 0.000 0.000 0.289 295 I C -0.525 175.785 176.117 0.322 0.000 1.222 295 I CA -0.589 60.791 61.300 0.134 0.000 1.046 295 I CB 2.067 40.139 38.000 0.119 0.000 1.272 295 I HN 0.693 nan 8.210 nan 0.000 0.425 296 H N 3.407 122.691 119.070 0.357 0.000 2.990 296 H HA 0.834 5.390 4.556 0.000 0.000 0.336 296 H C -0.970 174.484 175.328 0.209 0.000 1.306 296 H CA -1.380 54.876 56.048 0.346 0.000 1.118 296 H CB 1.606 31.628 29.762 0.433 0.000 1.856 296 H HN 0.635 nan 8.280 nan 0.000 0.538 297 A N 1.467 124.443 122.820 0.259 0.000 2.425 297 A HA 0.446 4.766 4.320 0.000 0.000 0.249 297 A C -0.286 177.264 177.584 -0.057 0.000 1.084 297 A CA -0.121 51.956 52.037 0.068 0.000 0.781 297 A CB 0.081 19.142 19.000 0.101 0.000 1.019 297 A HN 0.579 nan 8.150 nan 0.000 0.490 298 M N 2.487 122.044 119.600 -0.072 0.000 2.213 298 M HA 0.233 4.713 4.480 0.000 0.000 0.243 298 M C -1.887 174.372 176.300 -0.068 0.000 0.979 298 M CA -0.415 54.833 55.300 -0.086 0.000 1.037 298 M CB 1.688 34.248 32.600 -0.066 0.000 2.200 298 M HN 0.620 nan 8.290 nan 0.000 0.465 299 D N 5.320 125.685 120.400 -0.059 0.000 2.422 299 D HA 0.330 4.971 4.640 0.000 0.000 0.227 299 D C -0.188 176.093 176.300 -0.032 0.000 1.190 299 D CA 0.212 54.183 54.000 -0.048 0.000 0.905 299 D CB 0.611 41.388 40.800 -0.039 0.000 1.034 299 D HN 0.548 nan 8.370 nan 0.000 0.507 300 I N 4.692 125.248 120.570 -0.023 0.000 2.352 300 I HA 0.153 4.323 4.170 0.000 0.000 0.290 300 I C -1.742 174.372 176.117 -0.005 0.000 1.036 300 I CA -1.738 59.559 61.300 -0.004 0.000 1.336 300 I CB 0.960 38.968 38.000 0.014 0.000 1.407 300 I HN 0.014 nan 8.210 nan 0.000 0.497 301 P HA 0.246 nan 4.420 nan 0.000 0.272 301 P C -2.657 174.641 177.300 -0.002 0.000 1.230 301 P CA -1.372 61.723 63.100 -0.007 0.000 0.788 301 P CB -0.005 31.688 31.700 -0.011 0.000 0.949 302 P HA 0.138 nan 4.420 nan 0.000 0.272 302 P C -1.329 175.967 177.300 -0.006 0.000 1.240 302 P CA -0.940 62.158 63.100 -0.003 0.000 0.791 302 P CB -0.733 30.964 31.700 -0.005 0.000 0.978 303 P HA -0.004 nan 4.420 nan 0.000 0.245 303 P C 0.678 177.976 177.300 -0.003 0.000 1.212 303 P CA 0.870 63.965 63.100 -0.008 0.000 0.774 303 P CB 0.005 31.696 31.700 -0.015 0.000 0.999 304 T N -0.904 113.652 114.554 0.004 0.000 2.894 304 T HA 0.112 4.462 4.350 0.000 0.000 0.258 304 T C 1.218 175.932 174.700 0.024 0.000 1.043 304 T CA 1.264 63.373 62.100 0.015 0.000 1.141 304 T CB -0.330 68.554 68.868 0.027 0.000 0.873 304 T HN 0.211 nan 8.240 nan 0.000 0.449 305 G N 1.419 110.230 108.800 0.018 0.000 2.521 305 G HA2 0.567 4.527 3.960 0.000 0.000 0.323 305 G HA3 0.567 4.527 3.960 0.000 0.000 0.323 305 G C -2.901 172.005 174.900 0.011 0.000 1.211 305 G CA -1.529 43.582 45.100 0.018 0.000 0.979 305 G HN 0.048 nan 8.290 nan 0.000 0.490 306 P HA 0.357 nan 4.420 nan 0.000 0.269 306 P C -0.218 177.099 177.300 0.028 0.000 1.209 306 P CA 0.233 63.334 63.100 0.001 0.000 0.776 306 P CB 1.347 33.042 31.700 -0.009 0.000 0.876 307 T N 1.063 115.629 114.554 0.020 0.000 2.907 307 T HA 0.382 4.733 4.350 0.000 0.000 0.344 307 T C -1.697 173.059 174.700 0.095 0.000 1.675 307 T CA -0.618 61.542 62.100 0.099 0.000 1.076 307 T CB 0.028 68.957 68.868 0.103 0.000 1.483 307 T HN 0.103 nan 8.240 nan 0.000 0.487 308 W N 1.922 123.241 121.300 0.031 0.000 2.141 308 W HA 0.702 5.362 4.660 0.000 0.000 0.354 308 W C 0.381 176.906 176.519 0.010 0.000 1.297 308 W CA -0.008 57.359 57.345 0.036 0.000 1.380 308 W CB 0.765 30.252 29.460 0.045 0.000 1.168 308 W HN 0.890 nan 8.180 nan 0.000 0.639 309 A N 1.897 124.874 122.820 0.262 0.000 2.402 309 A HA 0.626 4.946 4.320 0.000 0.000 0.291 309 A C -1.577 176.050 177.584 0.072 0.000 1.051 309 A CA -0.786 51.332 52.037 0.135 0.000 0.716 309 A CB 0.497 19.573 19.000 0.127 0.000 1.223 309 A HN 0.585 nan 8.150 nan 0.000 0.425 310 L N 3.680 124.859 121.223 -0.075 0.000 2.268 310 L HA 0.529 4.870 4.340 0.000 0.000 0.289 310 L C 1.021 177.876 176.870 -0.025 0.000 1.064 310 L CA -0.186 54.522 54.840 -0.220 0.000 0.824 310 L CB 0.934 42.573 42.059 -0.700 0.000 1.202 310 L HN 0.875 nan 8.230 nan 0.000 0.433 311 G N 1.221 110.082 108.800 0.102 0.000 2.890 311 G HA2 0.461 4.421 3.960 0.000 0.000 0.189 311 G HA3 0.461 4.421 3.960 0.000 0.000 0.189 311 G C 0.960 176.004 174.900 0.240 0.000 1.342 311 G CA 0.191 45.397 45.100 0.177 0.000 1.026 311 G HN 0.581 nan 8.290 nan 0.000 0.579 312 A N -1.066 121.943 122.820 0.315 0.000 1.997 312 A HA -0.082 4.238 4.320 0.000 0.000 0.221 312 A C 2.382 180.125 177.584 0.266 0.000 1.172 312 A CA 2.822 55.074 52.037 0.359 0.000 0.645 312 A CB -1.188 18.053 19.000 0.402 0.000 0.813 312 A HN 0.540 nan 8.150 nan 0.000 0.454 313 T N -1.371 113.338 114.554 0.257 0.000 2.746 313 T HA -0.127 4.223 4.350 0.000 0.000 0.267 313 T C 1.594 176.386 174.700 0.154 0.000 1.039 313 T CA 1.585 63.790 62.100 0.174 0.000 1.142 313 T CB -0.325 68.649 68.868 0.176 0.000 0.866 313 T HN 0.525 nan 8.240 nan 0.000 0.444 314 F N 1.184 121.150 119.950 0.026 0.000 2.147 314 F HA 0.182 4.709 4.527 0.000 0.000 0.291 314 F C 1.997 177.804 175.800 0.012 0.000 1.093 314 F CA 0.706 58.698 58.000 -0.012 0.000 1.263 314 F CB -0.224 38.672 39.000 -0.173 0.000 1.036 314 F HN -0.009 nan 8.300 nan 0.000 0.481 315 I N 0.268 121.000 120.570 0.269 0.000 2.315 315 I HA -0.322 3.848 4.170 0.000 0.000 0.251 315 I C 2.502 178.606 176.117 -0.021 0.000 1.125 315 I CA 1.271 62.641 61.300 0.116 0.000 1.392 315 I CB -0.581 37.385 38.000 -0.058 0.000 1.065 315 I HN 0.142 nan 8.210 nan 0.000 0.424 316 R N 1.139 121.633 120.500 -0.011 0.000 2.152 316 R HA -0.210 4.130 4.340 0.000 0.000 0.232 316 R C 2.250 178.461 176.300 -0.149 0.000 1.117 316 R CA 1.532 57.597 56.100 -0.059 0.000 0.981 316 R CB -0.012 30.283 30.300 -0.010 0.000 0.870 316 R HN 0.292 nan 8.270 nan 0.000 0.451 317 K N -1.045 119.162 120.400 -0.322 0.000 2.276 317 K HA 0.051 4.371 4.320 0.000 0.000 0.198 317 K C -0.547 175.596 176.600 -0.761 0.000 1.052 317 K CA 0.338 56.252 56.287 -0.622 0.000 0.984 317 K CB 0.429 32.343 32.500 -0.978 0.000 0.836 317 K HN -0.050 nan 8.250 nan 0.000 0.490 318 F N 0.996 120.858 119.950 -0.148 0.000 2.403 318 F HA 0.231 4.758 4.527 0.000 0.000 0.355 318 F C -0.461 175.465 175.800 0.210 0.000 1.119 318 F CA -1.402 56.600 58.000 0.004 0.000 1.007 318 F CB 0.757 39.621 39.000 -0.227 0.000 1.194 318 F HN -0.096 nan 8.300 nan 0.000 0.443 319 Y N 2.880 123.381 120.300 0.336 0.000 2.717 319 Y HA 0.167 4.717 4.550 0.000 0.000 0.330 319 Y C 0.195 176.306 175.900 0.351 0.000 1.217 319 Y CA 0.413 58.707 58.100 0.323 0.000 1.506 319 Y CB 0.420 39.069 38.460 0.315 0.000 1.268 319 Y HN 0.551 nan 8.280 nan 0.000 0.561 320 T N 7.293 121.806 114.554 -0.069 0.000 2.807 320 T HA 0.233 4.583 4.350 0.000 0.000 0.279 320 T C -1.047 173.364 174.700 -0.482 0.000 0.993 320 T CA -0.861 61.104 62.100 -0.225 0.000 0.970 320 T CB 1.074 69.771 68.868 -0.285 0.000 0.950 320 T HN 0.651 nan 8.240 nan 0.000 0.441 321 E N 2.684 122.470 120.200 -0.691 0.000 2.176 321 E HA 0.423 4.773 4.350 0.000 0.000 0.267 321 E C -1.365 174.641 176.600 -0.990 0.000 0.893 321 E CA -0.734 55.259 56.400 -0.679 0.000 0.761 321 E CB 0.790 30.010 29.700 -0.800 0.000 1.133 321 E HN 0.431 nan 8.360 nan 0.000 0.409 322 F N 3.161 122.595 119.950 -0.859 0.000 2.334 322 F HA 0.196 4.723 4.527 0.000 0.000 0.367 322 F C 0.308 175.699 175.800 -0.682 0.000 1.115 322 F CA -0.785 56.504 58.000 -1.186 0.000 1.116 322 F CB 1.018 38.567 39.000 -2.419 0.000 1.230 322 F HN 0.325 nan 8.300 nan 0.000 0.484 323 D N 3.600 123.943 120.400 -0.095 0.000 2.380 323 D HA 0.176 4.816 4.640 0.000 0.000 0.230 323 D C 1.216 177.697 176.300 0.302 0.000 1.154 323 D CA -0.072 53.968 54.000 0.068 0.000 0.859 323 D CB 0.770 41.569 40.800 -0.002 0.000 1.045 323 D HN 0.327 nan 8.370 nan 0.000 0.495 324 R N 3.147 123.833 120.500 0.309 0.000 2.057 324 R HA -0.047 4.293 4.340 0.000 0.000 0.229 324 R C 2.003 178.438 176.300 0.225 0.000 1.136 324 R CA 0.726 57.032 56.100 0.343 0.000 0.952 324 R CB -0.394 30.133 30.300 0.378 0.000 0.848 324 R HN 0.508 nan 8.270 nan 0.000 0.430 325 R N 0.937 121.534 120.500 0.161 0.000 2.083 325 R HA -0.112 4.228 4.340 0.000 0.000 0.237 325 R C 0.993 177.329 176.300 0.059 0.000 1.137 325 R CA 2.145 58.304 56.100 0.098 0.000 0.951 325 R CB -0.160 30.180 30.300 0.067 0.000 0.851 325 R HN 0.247 nan 8.270 nan 0.000 0.434 326 N N 0.868 119.589 118.700 0.035 0.000 2.383 326 N HA 0.030 4.770 4.740 0.000 0.000 0.192 326 N C -0.737 174.782 175.510 0.014 0.000 1.141 326 N CA 0.090 53.135 53.050 -0.008 0.000 0.851 326 N CB 0.260 38.697 38.487 -0.082 0.000 0.976 326 N HN 0.201 nan 8.380 nan 0.000 0.465 327 N N 1.477 120.220 118.700 0.071 0.000 2.686 327 N HA -0.209 4.531 4.740 0.000 0.000 0.261 327 N C -0.751 174.802 175.510 0.072 0.000 1.001 327 N CA 0.963 54.050 53.050 0.061 0.000 0.764 327 N CB -0.814 37.650 38.487 -0.040 0.000 0.898 327 N HN 0.620 nan 8.380 nan 0.000 0.544 328 R N -1.226 119.365 120.500 0.152 0.000 2.781 328 R HA 0.772 5.112 4.340 0.000 0.000 0.269 328 R C -1.026 175.345 176.300 0.118 0.000 1.025 328 R CA -0.923 55.246 56.100 0.116 0.000 0.914 328 R CB 1.326 31.654 30.300 0.046 0.000 1.236 328 R HN 0.025 nan 8.270 nan 0.000 0.465 329 I N 0.296 120.841 120.570 -0.041 0.000 2.569 329 I HA 0.583 4.753 4.170 0.000 0.000 0.296 329 I C -0.220 175.574 176.117 -0.538 0.000 1.028 329 I CA -1.077 59.971 61.300 -0.419 0.000 1.082 329 I CB 2.486 40.135 38.000 -0.585 0.000 1.264 329 I HN 0.880 nan 8.210 nan 0.000 0.429 330 G N 4.559 112.840 108.800 -0.866 0.000 2.542 330 G HA2 0.757 4.717 3.960 0.000 0.000 0.311 330 G HA3 0.757 4.717 3.960 0.000 0.000 0.311 330 G C -1.471 172.953 174.900 -0.795 0.000 1.298 330 G CA -0.337 44.149 45.100 -1.023 0.000 0.973 330 G HN 0.378 nan 8.290 nan 0.000 0.487 331 F N 0.331 120.262 119.950 -0.031 0.000 2.561 331 F HA 0.787 5.314 4.527 0.000 0.000 0.321 331 F C 0.431 176.472 175.800 0.401 0.000 1.065 331 F CA -0.673 57.446 58.000 0.199 0.000 0.934 331 F CB 2.954 41.974 39.000 0.034 0.000 1.215 331 F HN 0.726 nan 8.300 nan 0.000 0.471 332 A N 2.081 125.263 122.820 0.604 0.000 2.577 332 A HA 0.460 4.781 4.320 0.000 0.000 0.297 332 A C -1.522 176.309 177.584 0.411 0.000 1.060 332 A CA -0.726 51.498 52.037 0.312 0.000 0.697 332 A CB 1.234 20.022 19.000 -0.353 0.000 1.281 332 A HN 0.793 nan 8.150 nan 0.000 0.402 333 L N 2.036 123.457 121.223 0.330 0.000 2.628 333 L HA 0.223 4.563 4.340 0.000 0.000 0.274 333 L C 1.005 177.991 176.870 0.193 0.000 1.209 333 L CA 0.153 55.135 54.840 0.236 0.000 0.930 333 L CB 0.512 42.651 42.059 0.133 0.000 1.183 333 L HN 0.969 nan 8.230 nan 0.000 0.492 334 A N 7.165 130.084 122.820 0.165 0.000 2.371 334 A HA 0.555 4.876 4.320 0.000 0.000 0.257 334 A C 0.080 177.764 177.584 0.168 0.000 1.089 334 A CA -0.372 51.821 52.037 0.259 0.000 0.794 334 A CB 0.554 19.731 19.000 0.295 0.000 1.029 334 A HN 0.914 nan 8.150 nan 0.000 0.488 335 R N 0.000 120.617 120.500 0.195 0.000 2.786 335 R HA 0.000 4.340 4.340 0.000 0.000 0.208 335 R CA 0.000 56.168 56.100 0.113 0.000 0.921 335 R CB 0.000 30.306 30.300 0.009 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535