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 3ixk_1_A DATA FIRST_RESID 46 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA XXXXXXXXXX XSVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEXXXXSQD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYN 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 46 S HA 0.000 nan 4.470 nan 0.000 0.327 46 S C 0.000 174.687 174.600 0.144 0.000 1.055 46 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 46 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 47 F N 2.451 122.434 119.950 0.055 0.000 2.186 47 F HA -0.026 4.532 4.527 0.053 0.000 0.299 47 F C 2.633 178.467 175.800 0.056 0.000 1.090 47 F CA 1.653 59.689 58.000 0.060 0.000 1.307 47 F CB -1.293 37.742 39.000 0.057 0.000 1.019 47 F HN 0.576 nan 8.300 nan 0.000 0.489 48 V N -1.580 118.465 119.914 0.219 0.000 2.626 48 V HA -0.171 3.981 4.120 0.053 0.000 0.252 48 V C 1.642 177.809 176.094 0.122 0.000 1.067 48 V CA 1.534 63.917 62.300 0.139 0.000 1.081 48 V CB -1.157 30.719 31.823 0.088 0.000 0.686 48 V HN 0.270 nan 8.190 nan 0.000 0.468 49 E N 0.186 120.469 120.200 0.139 0.000 2.409 49 E HA 0.013 4.395 4.350 0.053 0.000 0.198 49 E C 1.897 178.596 176.600 0.166 0.000 1.024 49 E CA 1.138 57.625 56.400 0.146 0.000 0.861 49 E CB -0.179 29.609 29.700 0.146 0.000 0.788 49 E HN 0.623 nan 8.360 nan 0.000 0.521 50 M N 0.019 119.714 119.600 0.159 0.000 2.367 50 M HA 0.088 4.600 4.480 0.053 0.000 0.256 50 M C 0.156 176.509 176.300 0.089 0.000 1.091 50 M CA -0.061 55.322 55.300 0.139 0.000 1.049 50 M CB 1.141 33.828 32.600 0.145 0.000 1.406 50 M HN -0.174 nan 8.290 nan 0.000 0.498 51 V N 2.651 122.613 119.914 0.080 0.000 2.673 51 V HA -0.067 4.085 4.120 0.053 0.000 0.303 51 V C 0.361 176.464 176.094 0.016 0.000 1.046 51 V CA 0.517 62.846 62.300 0.049 0.000 1.126 51 V CB 0.324 32.175 31.823 0.047 0.000 0.934 51 V HN 0.526 nan 8.190 nan 0.000 0.487 52 D N 2.707 123.111 120.400 0.008 0.000 2.945 52 D HA -0.170 4.502 4.640 0.053 0.000 0.225 52 D C 0.865 177.134 176.300 -0.052 0.000 1.158 52 D CA 1.246 55.233 54.000 -0.021 0.000 0.805 52 D CB -0.984 39.795 40.800 -0.035 0.000 1.098 52 D HN 0.947 nan 8.370 nan 0.000 0.426 53 N N 0.110 118.796 118.700 -0.023 0.000 2.383 53 N HA 0.012 4.784 4.740 0.053 0.000 0.192 53 N C 0.444 175.938 175.510 -0.028 0.000 1.141 53 N CA 0.146 53.184 53.050 -0.019 0.000 0.851 53 N CB 0.083 38.611 38.487 0.069 0.000 0.976 53 N HN 0.330 nan 8.380 nan 0.000 0.465 54 L N -0.227 120.968 121.223 -0.046 0.000 2.334 54 L HA 0.571 4.943 4.340 0.053 0.000 0.272 54 L C 0.411 177.165 176.870 -0.194 0.000 1.020 54 L CA -0.901 53.882 54.840 -0.096 0.000 0.812 54 L CB 1.497 43.566 42.059 0.016 0.000 1.264 54 L HN -0.051 nan 8.230 nan 0.000 0.439 55 R N 0.014 120.216 120.500 -0.497 0.000 2.885 55 R HA 0.897 5.269 4.340 0.053 0.000 0.260 55 R C -0.939 174.905 176.300 -0.760 0.000 1.107 55 R CA -0.859 54.900 56.100 -0.569 0.000 0.978 55 R CB 2.267 32.237 30.300 -0.550 0.000 1.227 55 R HN 0.820 nan 8.270 nan 0.000 0.473 56 G N 0.769 109.324 108.800 -0.409 0.000 2.384 56 G HA2 0.237 4.229 3.960 0.053 0.000 0.300 56 G HA3 0.237 4.229 3.960 0.053 0.000 0.300 56 G C -1.892 172.973 174.900 -0.059 0.000 1.582 56 G CA -0.990 44.015 45.100 -0.158 0.000 0.875 56 G HN 0.212 nan 8.290 nan 0.000 0.628 57 K N 0.529 120.958 120.400 0.049 0.000 2.174 57 K HA 0.622 4.973 4.320 0.053 0.000 0.275 57 K C 0.820 177.390 176.600 -0.050 0.000 1.015 57 K CA -0.267 56.019 56.287 -0.002 0.000 0.933 57 K CB 1.558 34.067 32.500 0.016 0.000 1.025 57 K HN 0.564 nan 8.250 nan 0.000 0.463 58 S N 1.677 117.349 115.700 -0.048 0.000 2.546 58 S HA 0.263 4.765 4.470 0.053 0.000 0.290 58 S C 1.152 175.742 174.600 -0.018 0.000 1.290 58 S CA 0.986 59.160 58.200 -0.044 0.000 1.069 58 S CB -0.396 62.797 63.200 -0.012 0.000 0.846 58 S HN 0.849 nan 8.310 nan 0.000 0.495 59 G N 3.977 112.773 108.800 -0.006 0.000 2.184 59 G HA2 -0.251 3.741 3.960 0.053 0.000 0.264 59 G HA3 -0.251 3.741 3.960 0.053 0.000 0.264 59 G C 0.446 175.368 174.900 0.037 0.000 0.975 59 G CA 0.738 45.853 45.100 0.025 0.000 0.642 59 G HN 0.744 nan 8.290 nan 0.000 0.536 60 Q N -0.475 119.344 119.800 0.031 0.000 2.189 60 Q HA 0.475 4.847 4.340 0.053 0.000 0.223 60 Q C 0.992 177.149 176.000 0.261 0.000 0.828 60 Q CA 0.318 56.195 55.803 0.124 0.000 0.967 60 Q CB 1.607 30.397 28.738 0.086 0.000 1.139 60 Q HN 1.641 nan 8.270 nan 0.000 0.497 61 G N 0.627 109.473 108.800 0.078 0.000 2.515 61 G HA2 -0.164 3.828 3.960 0.053 0.000 0.686 61 G HA3 -0.164 3.828 3.960 0.053 0.000 0.686 61 G C -1.595 173.233 174.900 -0.119 0.000 1.274 61 G CA -1.059 44.071 45.100 0.049 0.000 0.874 61 G HN 0.096 nan 8.290 nan 0.000 0.631 62 Y N 0.364 120.642 120.300 -0.036 0.000 2.331 62 Y HA 0.663 5.244 4.550 0.052 0.000 0.338 62 Y C 0.620 176.464 175.900 -0.093 0.000 0.992 62 Y CA -0.343 57.701 58.100 -0.094 0.000 1.121 62 Y CB 1.627 40.026 38.460 -0.102 0.000 1.184 62 Y HN 0.756 nan 8.280 nan 0.000 0.469 63 Y N 0.577 120.893 120.300 0.027 0.000 2.499 63 Y HA 0.799 5.382 4.550 0.054 0.000 0.347 63 Y C -1.472 174.442 175.900 0.024 0.000 0.987 63 Y CA -1.688 56.400 58.100 -0.019 0.000 1.044 63 Y CB 0.913 39.393 38.460 0.034 0.000 1.245 63 Y HN 0.400 nan 8.280 nan 0.000 0.461 64 V N 2.648 122.652 119.914 0.150 0.000 2.630 64 V HA 0.341 4.493 4.120 0.053 0.000 0.305 64 V C -0.381 175.824 176.094 0.185 0.000 1.046 64 V CA -0.796 61.567 62.300 0.106 0.000 0.934 64 V CB 1.631 33.459 31.823 0.010 0.000 1.003 64 V HN 0.991 nan 8.190 nan 0.000 0.451 65 E N 5.483 125.793 120.200 0.183 0.000 2.360 65 E HA 0.441 4.823 4.350 0.053 0.000 0.269 65 E C -0.772 175.873 176.600 0.075 0.000 1.022 65 E CA -0.116 56.381 56.400 0.161 0.000 0.887 65 E CB 0.719 30.538 29.700 0.198 0.000 0.990 65 E HN 0.685 nan 8.360 nan 0.000 0.426 66 M N 1.966 121.597 119.600 0.053 0.000 2.664 66 M HA 0.347 4.859 4.480 0.053 0.000 0.279 66 M C -0.747 175.567 176.300 0.023 0.000 1.275 66 M CA -1.008 54.299 55.300 0.012 0.000 0.829 66 M CB 2.437 35.014 32.600 -0.037 0.000 1.727 66 M HN 0.523 nan 8.290 nan 0.000 0.459 67 T N -0.447 114.117 114.554 0.017 0.000 2.861 67 T HA 0.789 5.171 4.350 0.053 0.000 0.287 67 T C -0.746 173.971 174.700 0.028 0.000 1.003 67 T CA -0.818 61.295 62.100 0.022 0.000 0.977 67 T CB 1.529 70.409 68.868 0.021 0.000 0.996 67 T HN 0.745 nan 8.240 nan 0.000 0.448 68 V N -0.270 119.643 119.914 -0.002 0.000 2.604 68 V HA 0.996 5.148 4.120 0.053 0.000 0.305 68 V C 0.481 176.613 176.094 0.064 0.000 1.043 68 V CA 0.306 62.589 62.300 -0.030 0.000 0.888 68 V CB 0.450 32.085 31.823 -0.314 0.000 0.995 68 V HN 1.994 nan 8.190 nan 0.000 0.429 69 G N 3.293 112.165 108.800 0.120 0.000 2.592 69 G HA2 0.179 4.171 3.960 0.053 0.000 0.684 69 G HA3 0.179 4.171 3.960 0.053 0.000 0.684 69 G C -0.491 174.479 174.900 0.117 0.000 1.291 69 G CA -0.355 44.852 45.100 0.179 0.000 0.891 69 G HN 1.671 nan 8.290 nan 0.000 0.544 70 S N 2.307 118.074 115.700 0.113 0.000 2.779 70 S HA 0.711 5.213 4.470 0.053 0.000 0.293 70 S C -2.508 172.130 174.600 0.064 0.000 1.150 70 S CA -0.621 57.625 58.200 0.076 0.000 1.057 70 S CB 2.728 65.969 63.200 0.068 0.000 1.021 70 S HN 0.757 nan 8.310 nan 0.000 0.485 71 P HA 0.381 nan 4.420 nan 0.000 0.279 71 P C -2.890 174.441 177.300 0.051 0.000 1.252 71 P CA -2.061 61.064 63.100 0.042 0.000 0.811 71 P CB -0.548 31.168 31.700 0.026 0.000 1.035 72 P HA 0.030 nan 4.420 nan 0.000 0.261 72 P C -0.584 176.740 177.300 0.040 0.000 1.183 72 P CA 0.646 63.773 63.100 0.044 0.000 0.761 72 P CB 0.290 32.008 31.700 0.029 0.000 0.785 73 Q N 1.408 121.238 119.800 0.051 0.000 2.271 73 Q HA 0.360 4.732 4.340 0.053 0.000 0.258 73 Q C -0.104 175.910 176.000 0.024 0.000 0.936 73 Q CA -0.484 55.342 55.803 0.040 0.000 0.909 73 Q CB 1.310 30.093 28.738 0.076 0.000 1.253 73 Q HN 0.341 nan 8.270 nan 0.000 0.440 74 T N 3.518 118.081 114.554 0.015 0.000 2.771 74 T HA 0.556 4.937 4.350 0.053 0.000 0.291 74 T C -0.408 174.303 174.700 0.018 0.000 0.954 74 T CA -0.320 61.792 62.100 0.020 0.000 1.045 74 T CB 0.246 69.128 68.868 0.023 0.000 0.917 74 T HN 0.319 nan 8.240 nan 0.000 0.484 75 L N 3.257 124.498 121.223 0.030 0.000 2.424 75 L HA 0.471 4.843 4.340 0.053 0.000 0.258 75 L C -0.184 176.725 176.870 0.064 0.000 0.995 75 L CA -1.034 53.826 54.840 0.034 0.000 0.821 75 L CB 2.404 44.478 42.059 0.026 0.000 1.383 75 L HN 0.553 nan 8.230 nan 0.000 0.410 76 N N 2.309 121.040 118.700 0.051 0.000 2.434 76 N HA 0.494 5.266 4.740 0.053 0.000 0.272 76 N C -1.167 174.424 175.510 0.135 0.000 1.040 76 N CA -0.583 52.514 53.050 0.078 0.000 0.956 76 N CB 1.290 39.662 38.487 -0.191 0.000 1.108 76 N HN 0.241 nan 8.380 nan 0.000 0.481 77 I N 3.280 123.951 120.570 0.169 0.000 2.382 77 I HA 0.190 4.392 4.170 0.053 0.000 0.286 77 I C -0.060 176.061 176.117 0.007 0.000 1.002 77 I CA -0.854 60.513 61.300 0.112 0.000 1.135 77 I CB 1.040 39.099 38.000 0.098 0.000 1.288 77 I HN 0.445 nan 8.210 nan 0.000 0.448 78 L N 7.536 128.604 121.223 -0.257 0.000 2.601 78 L HA 0.021 4.393 4.340 0.053 0.000 0.277 78 L C -0.010 176.696 176.870 -0.273 0.000 1.219 78 L CA 0.634 55.161 54.840 -0.521 0.000 0.915 78 L CB 0.487 41.824 42.059 -1.204 0.000 1.160 78 L HN 0.346 nan 8.230 nan 0.000 0.494 79 V N 5.295 125.097 119.914 -0.186 0.000 2.427 79 V HA 0.199 4.350 4.120 0.053 0.000 0.268 79 V C -0.244 175.746 176.094 -0.174 0.000 1.046 79 V CA -0.201 61.994 62.300 -0.174 0.000 0.970 79 V CB 1.065 32.802 31.823 -0.144 0.000 1.001 79 V HN 0.814 nan 8.190 nan 0.000 0.476 80 D N 3.045 123.346 120.400 -0.165 0.000 2.389 80 D HA 0.234 4.906 4.640 0.053 0.000 0.256 80 D C 1.025 177.293 176.300 -0.054 0.000 1.239 80 D CA -0.145 53.793 54.000 -0.102 0.000 0.925 80 D CB 1.604 42.353 40.800 -0.085 0.000 1.145 80 D HN 0.567 nan 8.370 nan 0.000 0.542 81 T N -0.222 114.308 114.554 -0.040 0.000 3.148 81 T HA 0.139 4.521 4.350 0.053 0.000 0.253 81 T C 1.567 176.405 174.700 0.230 0.000 1.134 81 T CA 0.284 62.423 62.100 0.064 0.000 1.051 81 T CB 0.220 69.045 68.868 -0.072 0.000 0.959 81 T HN 0.295 nan 8.240 nan 0.000 0.525 82 G N 0.897 109.801 108.800 0.173 0.000 3.233 82 G HA2 0.436 4.428 3.960 0.053 0.000 0.227 82 G HA3 0.436 4.428 3.960 0.053 0.000 0.227 82 G C 0.314 175.351 174.900 0.229 0.000 1.175 82 G CA 0.134 45.382 45.100 0.247 0.000 0.781 82 G HN 0.800 nan 8.290 nan 0.000 0.542 83 S N -2.099 113.687 115.700 0.144 0.000 2.752 83 S HA 0.639 5.141 4.470 0.053 0.000 0.284 83 S C -0.083 174.554 174.600 0.061 0.000 1.189 83 S CA -0.057 58.211 58.200 0.113 0.000 0.835 83 S CB 1.577 64.952 63.200 0.292 0.000 1.192 83 S HN -0.030 nan 8.310 nan 0.000 0.506 84 S N 0.132 115.872 115.700 0.067 0.000 2.960 84 S HA 0.399 4.901 4.470 0.053 0.000 0.256 84 S C -0.696 173.983 174.600 0.131 0.000 1.017 84 S CA -0.438 57.800 58.200 0.062 0.000 1.144 84 S CB -0.321 62.888 63.200 0.015 0.000 1.109 84 S HN 0.672 nan 8.310 nan 0.000 0.638 85 N N 1.330 120.145 118.700 0.191 0.000 2.372 85 N HA 0.491 5.263 4.740 0.053 0.000 0.291 85 N C -1.381 174.328 175.510 0.333 0.000 1.024 85 N CA -0.458 52.748 53.050 0.260 0.000 0.873 85 N CB 0.949 39.616 38.487 0.300 0.000 1.206 85 N HN 0.132 nan 8.380 nan 0.000 0.486 86 F N 2.825 122.849 119.950 0.124 0.000 2.411 86 F HA 0.710 5.269 4.527 0.053 0.000 0.355 86 F C -0.535 175.274 175.800 0.015 0.000 1.117 86 F CA -1.406 56.621 58.000 0.045 0.000 1.139 86 F CB -0.028 38.992 39.000 0.033 0.000 1.120 86 F HN 0.488 nan 8.300 nan 0.000 0.493 87 A N 6.249 128.914 122.820 -0.259 0.000 2.488 87 A HA 0.729 5.081 4.320 0.053 0.000 0.298 87 A C -1.600 175.706 177.584 -0.463 0.000 1.044 87 A CA -0.314 51.423 52.037 -0.501 0.000 0.693 87 A CB 1.264 19.831 19.000 -0.722 0.000 1.272 87 A HN 1.219 nan 8.150 nan 0.000 0.402 88 V N -0.222 119.432 119.914 -0.433 0.000 2.823 88 V HA 0.927 5.079 4.120 0.053 0.000 0.312 88 V C 0.549 176.624 176.094 -0.031 0.000 1.072 88 V CA -0.357 61.837 62.300 -0.177 0.000 0.937 88 V CB 1.287 32.974 31.823 -0.227 0.000 1.013 88 V HN 1.819 nan 8.190 nan 0.000 0.430 89 G N 1.653 110.524 108.800 0.117 0.000 2.150 89 G HA2 0.423 4.415 3.960 0.053 0.000 0.250 89 G HA3 0.423 4.415 3.960 0.053 0.000 0.250 89 G C 0.643 175.626 174.900 0.138 0.000 1.179 89 G CA 0.308 45.462 45.100 0.090 0.000 0.934 89 G HN 1.864 nan 8.290 nan 0.000 0.453 90 A N 1.930 124.802 122.820 0.087 0.000 2.508 90 A HA 0.774 5.125 4.320 0.053 0.000 0.257 90 A C 0.941 178.479 177.584 -0.077 0.000 1.226 90 A CA 0.809 52.908 52.037 0.103 0.000 0.947 90 A CB 0.302 19.323 19.000 0.035 0.000 1.079 90 A HN 1.871 nan 8.150 nan 0.000 0.531 91 A N 0.175 122.789 122.820 -0.344 0.000 2.547 91 A HA 0.685 5.037 4.320 0.053 0.000 0.297 91 A C -3.256 173.872 177.584 -0.760 0.000 1.056 91 A CA -1.376 50.309 52.037 -0.587 0.000 0.688 91 A CB 0.590 19.452 19.000 -0.230 0.000 1.282 91 A HN 0.009 nan 8.150 nan 0.000 0.400 92 P HA 0.156 nan 4.420 nan 0.000 0.263 92 P C -0.750 176.403 177.300 -0.244 0.000 1.175 92 P CA 0.816 63.607 63.100 -0.514 0.000 0.761 92 P CB 0.124 31.640 31.700 -0.305 0.000 0.794 93 H N 4.416 123.320 119.070 -0.278 0.000 2.974 93 H HA 0.199 4.787 4.556 0.053 0.000 0.366 93 H C -2.018 173.167 175.328 -0.239 0.000 1.155 93 H CA -1.923 53.983 56.048 -0.237 0.000 1.186 93 H CB 2.295 31.906 29.762 -0.252 0.000 1.799 93 H HN 0.176 nan 8.280 nan 0.000 0.541 94 P HA -0.111 nan 4.420 nan 0.000 0.218 94 P C 1.007 178.324 177.300 0.028 0.000 1.148 94 P CA 0.925 63.897 63.100 -0.213 0.000 0.822 94 P CB 0.103 31.563 31.700 -0.401 0.000 0.784 95 F N -0.610 119.431 119.950 0.152 0.000 2.804 95 F HA 0.237 4.797 4.527 0.054 0.000 0.303 95 F C 1.348 176.916 175.800 -0.388 0.000 1.154 95 F CA -0.451 57.490 58.000 -0.100 0.000 1.401 95 F CB -0.732 38.252 39.000 -0.027 0.000 1.106 95 F HN -0.137 nan 8.300 nan 0.000 0.568 96 L N -0.680 120.390 121.223 -0.256 0.000 2.362 96 L HA 0.338 4.710 4.340 0.053 0.000 0.271 96 L C 0.938 177.572 176.870 -0.394 0.000 1.002 96 L CA -0.566 54.042 54.840 -0.387 0.000 0.818 96 L CB 2.038 43.880 42.059 -0.361 0.000 1.298 96 L HN 0.007 nan 8.230 nan 0.000 0.420 97 H N 2.082 121.115 119.070 -0.062 0.000 2.885 97 H HA 0.219 4.807 4.556 0.053 0.000 0.260 97 H C -0.032 175.279 175.328 -0.027 0.000 0.985 97 H CA 0.108 56.137 56.048 -0.032 0.000 1.210 97 H CB 1.063 30.792 29.762 -0.055 0.000 1.466 97 H HN 0.539 nan 8.280 nan 0.000 0.493 98 R N -0.211 120.317 120.500 0.047 0.000 2.781 98 R HA 0.417 4.789 4.340 0.053 0.000 0.268 98 R C -1.675 174.640 176.300 0.025 0.000 1.047 98 R CA -0.922 55.153 56.100 -0.043 0.000 0.925 98 R CB 1.933 32.182 30.300 -0.085 0.000 1.246 98 R HN 0.001 nan 8.270 nan 0.000 0.456 99 Y N -2.805 117.472 120.300 -0.038 0.000 2.677 99 Y HA 0.484 5.065 4.550 0.053 0.000 0.334 99 Y C -1.830 174.101 175.900 0.052 0.000 1.196 99 Y CA -1.614 56.468 58.100 -0.029 0.000 1.059 99 Y CB 0.490 38.907 38.460 -0.071 0.000 1.315 99 Y HN 0.595 nan 8.280 nan 0.000 0.455 100 Y N 2.593 122.943 120.300 0.083 0.000 2.319 100 Y HA 0.474 5.056 4.550 0.053 0.000 0.328 100 Y C -0.717 175.206 175.900 0.038 0.000 1.133 100 Y CA -0.954 57.142 58.100 -0.006 0.000 1.265 100 Y CB 1.189 39.632 38.460 -0.028 0.000 1.218 100 Y HN 0.706 nan 8.280 nan 0.000 0.508 101 Q N 6.709 126.376 119.800 -0.222 0.000 2.401 101 Q HA 0.341 4.713 4.340 0.053 0.000 0.260 101 Q C 0.682 176.347 176.000 -0.559 0.000 1.034 101 Q CA -0.518 55.102 55.803 -0.306 0.000 0.737 101 Q CB 1.519 30.154 28.738 -0.173 0.000 1.227 101 Q HN 0.787 nan 8.270 nan 0.000 0.488 102 R N 1.087 121.114 120.500 -0.787 0.000 2.148 102 R HA -0.158 4.214 4.340 0.053 0.000 0.227 102 R C 2.069 178.040 176.300 -0.549 0.000 1.103 102 R CA 1.226 56.712 56.100 -1.023 0.000 0.983 102 R CB 0.264 29.751 30.300 -1.354 0.000 0.874 102 R HN 0.590 nan 8.270 nan 0.000 0.451 103 Q N 0.911 120.504 119.800 -0.344 0.000 2.311 103 Q HA -0.074 4.298 4.340 0.053 0.000 0.203 103 Q C 1.573 177.512 176.000 -0.103 0.000 0.954 103 Q CA 1.244 56.945 55.803 -0.169 0.000 0.885 103 Q CB -0.120 28.545 28.738 -0.122 0.000 0.963 103 Q HN 0.392 nan 8.270 nan 0.000 0.471 104 L N 1.558 122.712 121.223 -0.115 0.000 2.610 104 L HA 0.139 4.511 4.340 0.053 0.000 0.232 104 L C 1.074 177.937 176.870 -0.013 0.000 1.149 104 L CA 0.180 54.986 54.840 -0.056 0.000 0.872 104 L CB -0.034 41.991 42.059 -0.057 0.000 0.992 104 L HN 0.045 nan 8.230 nan 0.000 0.447 105 S N -0.614 115.085 115.700 -0.003 0.000 2.437 105 S HA 0.208 4.710 4.470 0.053 0.000 0.305 105 S C 1.032 175.697 174.600 0.108 0.000 1.109 105 S CA -0.509 57.741 58.200 0.083 0.000 1.099 105 S CB 1.495 64.801 63.200 0.177 0.000 1.004 105 S HN 0.246 nan 8.310 nan 0.000 0.475 106 S N 2.835 118.590 115.700 0.092 0.000 2.650 106 S HA 0.031 4.533 4.470 0.053 0.000 0.219 106 S C 1.037 175.696 174.600 0.098 0.000 0.960 106 S CA 0.634 58.883 58.200 0.082 0.000 0.925 106 S CB -0.539 62.695 63.200 0.056 0.000 0.775 106 S HN 0.881 nan 8.310 nan 0.000 0.525 107 T N -3.700 110.936 114.554 0.136 0.000 3.016 107 T HA 0.238 4.619 4.350 0.053 0.000 0.271 107 T C 0.171 174.958 174.700 0.145 0.000 0.968 107 T CA -0.531 61.639 62.100 0.116 0.000 0.891 107 T CB -0.697 68.231 68.868 0.100 0.000 1.149 107 T HN 0.315 nan 8.240 nan 0.000 0.524 108 Y N 3.741 124.095 120.300 0.090 0.000 2.969 108 Y HA 0.168 4.750 4.550 0.053 0.000 0.339 108 Y C 0.204 176.145 175.900 0.067 0.000 1.272 108 Y CA -0.268 57.892 58.100 0.099 0.000 1.577 108 Y CB 0.247 38.745 38.460 0.065 0.000 1.234 108 Y HN 0.112 nan 8.280 nan 0.000 0.590 109 R N 5.214 125.233 120.500 -0.801 0.000 2.435 109 R HA 0.132 4.503 4.340 0.053 0.000 0.308 109 R C -1.030 174.726 176.300 -0.906 0.000 0.975 109 R CA -1.075 54.637 56.100 -0.647 0.000 0.867 109 R CB 0.947 31.087 30.300 -0.266 0.000 1.171 109 R HN 0.690 nan 8.270 nan 0.000 0.470 110 D N 2.503 122.477 120.400 -0.710 0.000 2.506 110 D HA -0.067 4.605 4.640 0.053 0.000 0.234 110 D C 0.557 176.787 176.300 -0.117 0.000 1.143 110 D CA 0.569 54.435 54.000 -0.223 0.000 0.871 110 D CB 1.028 41.853 40.800 0.041 0.000 1.190 110 D HN 0.495 nan 8.370 nan 0.000 0.459 111 L N 3.176 124.385 121.223 -0.023 0.000 2.766 111 L HA 0.177 4.549 4.340 0.053 0.000 0.242 111 L C 0.665 177.551 176.870 0.027 0.000 1.136 111 L CA -0.177 54.663 54.840 -0.001 0.000 0.933 111 L CB 0.107 42.176 42.059 0.018 0.000 1.241 111 L HN 0.476 nan 8.230 nan 0.000 0.522 112 R N 0.619 121.146 120.500 0.044 0.000 3.333 112 R HA -0.226 4.146 4.340 0.053 0.000 0.256 112 R C -0.114 176.213 176.300 0.045 0.000 1.010 112 R CA 0.559 56.687 56.100 0.046 0.000 0.680 112 R CB -2.116 28.204 30.300 0.032 0.000 1.102 112 R HN 0.253 nan 8.270 nan 0.000 0.440 113 K N -0.020 120.415 120.400 0.058 0.000 2.523 113 K HA 0.558 4.910 4.320 0.053 0.000 0.257 113 K C -0.295 176.351 176.600 0.076 0.000 0.932 113 K CA -0.100 56.221 56.287 0.058 0.000 0.812 113 K CB 2.127 34.659 32.500 0.052 0.000 1.326 113 K HN 0.193 nan 8.250 nan 0.000 0.433 114 G N 1.026 109.871 108.800 0.073 0.000 2.491 114 G HA2 0.712 4.704 3.960 0.053 0.000 0.327 114 G HA3 0.712 4.704 3.960 0.053 0.000 0.327 114 G C -1.408 173.554 174.900 0.104 0.000 1.189 114 G CA -0.568 44.588 45.100 0.092 0.000 0.956 114 G HN 0.503 nan 8.290 nan 0.000 0.491 115 V N -0.501 119.495 119.914 0.137 0.000 3.204 115 V HA 0.762 4.914 4.120 0.053 0.000 0.298 115 V C -2.234 173.939 176.094 0.132 0.000 1.328 115 V CA -0.885 61.492 62.300 0.128 0.000 1.035 115 V CB 2.067 33.978 31.823 0.147 0.000 1.095 115 V HN 1.042 nan 8.190 nan 0.000 0.442 116 Y N 3.905 124.097 120.300 -0.180 0.000 2.479 116 Y HA 0.801 5.383 4.550 0.053 0.000 0.338 116 Y C -1.754 173.776 175.900 -0.617 0.000 1.055 116 Y CA -0.570 57.310 58.100 -0.367 0.000 1.023 116 Y CB 2.277 40.606 38.460 -0.219 0.000 1.287 116 Y HN 0.508 nan 8.280 nan 0.000 0.447 117 V N 7.841 126.554 119.914 -2.001 0.000 2.567 117 V HA 0.482 4.634 4.120 0.053 0.000 0.298 117 V C -2.616 172.361 176.094 -1.863 0.000 1.047 117 V CA -1.534 59.708 62.300 -1.765 0.000 0.880 117 V CB 2.055 32.897 31.823 -1.636 0.000 1.009 117 V HN 0.654 nan 8.190 nan 0.000 0.429 118 P HA 0.569 nan 4.420 nan 0.000 0.292 118 P C -1.729 175.117 177.300 -0.756 0.000 1.283 118 P CA -0.446 62.169 63.100 -0.809 0.000 0.835 118 P CB 1.378 32.864 31.700 -0.356 0.000 1.017 119 Y N -0.772 119.445 120.300 -0.140 0.000 2.659 119 Y HA 0.288 4.870 4.550 0.054 0.000 0.333 119 Y C 2.269 178.171 175.900 0.003 0.000 1.064 119 Y CA -0.465 57.616 58.100 -0.031 0.000 1.141 119 Y CB 0.265 38.757 38.460 0.053 0.000 1.316 119 Y HN 0.192 nan 8.280 nan 0.000 0.509 120 T N -0.493 114.173 114.554 0.187 0.000 2.714 120 T HA -0.301 4.081 4.350 0.053 0.000 0.268 120 T C 1.329 176.098 174.700 0.115 0.000 1.036 120 T CA 2.309 64.471 62.100 0.103 0.000 1.148 120 T CB -0.149 68.762 68.868 0.071 0.000 0.856 120 T HN 0.618 nan 8.240 nan 0.000 0.462 121 Q N -0.147 119.755 119.800 0.170 0.000 2.189 121 Q HA 0.418 4.790 4.340 0.053 0.000 0.223 121 Q C 0.297 176.405 176.000 0.178 0.000 0.828 121 Q CA -0.063 55.825 55.803 0.142 0.000 0.967 121 Q CB 0.928 29.734 28.738 0.112 0.000 1.139 121 Q HN 0.506 nan 8.270 nan 0.000 0.497 122 G N 0.318 109.258 108.800 0.233 0.000 2.316 122 G HA2 0.334 4.326 3.960 0.053 0.000 0.296 122 G HA3 0.334 4.326 3.960 0.053 0.000 0.296 122 G C -2.038 173.026 174.900 0.272 0.000 1.399 122 G CA -0.555 44.709 45.100 0.274 0.000 0.833 122 G HN 0.117 nan 8.290 nan 0.000 0.565 123 K N -1.335 119.178 120.400 0.189 0.000 2.578 123 K HA 0.750 5.102 4.320 0.053 0.000 0.287 123 K C -1.402 175.140 176.600 -0.096 0.000 1.010 123 K CA -1.140 55.085 56.287 -0.103 0.000 0.889 123 K CB 2.189 34.634 32.500 -0.092 0.000 1.514 123 K HN 1.288 nan 8.250 nan 0.000 0.424 124 W N 0.423 121.556 121.300 -0.279 0.000 3.137 124 W HA 0.478 5.169 4.660 0.053 0.000 0.324 124 W C -1.435 175.020 176.519 -0.107 0.000 1.253 124 W CA -0.708 56.506 57.345 -0.218 0.000 1.183 124 W CB 0.891 30.075 29.460 -0.461 0.000 1.424 124 W HN 0.899 nan 8.180 nan 0.000 0.566 125 E N 1.350 121.789 120.200 0.399 0.000 2.393 125 E HA 0.909 5.291 4.350 0.053 0.000 0.265 125 E C -0.344 176.549 176.600 0.488 0.000 0.941 125 E CA -1.026 55.601 56.400 0.379 0.000 0.801 125 E CB 2.754 32.621 29.700 0.279 0.000 1.313 125 E HN 0.794 nan 8.360 nan 0.000 0.435 126 G N 0.063 109.088 108.800 0.374 0.000 2.340 126 G HA2 0.300 4.291 3.960 0.053 0.000 0.299 126 G HA3 0.300 4.291 3.960 0.053 0.000 0.299 126 G C -1.730 173.293 174.900 0.204 0.000 1.291 126 G CA -0.876 44.384 45.100 0.268 0.000 0.841 126 G HN 0.480 nan 8.290 nan 0.000 0.500 127 E N 0.073 120.367 120.200 0.157 0.000 2.176 127 E HA 0.526 4.908 4.350 0.053 0.000 0.267 127 E C -0.391 176.307 176.600 0.164 0.000 0.893 127 E CA -0.561 55.926 56.400 0.145 0.000 0.761 127 E CB 2.524 32.297 29.700 0.122 0.000 1.133 127 E HN 0.330 nan 8.360 nan 0.000 0.409 128 L N 1.838 123.152 121.223 0.152 0.000 2.466 128 L HA 0.659 5.031 4.340 0.053 0.000 0.257 128 L C 0.728 177.689 176.870 0.152 0.000 1.189 128 L CA 0.087 55.015 54.840 0.147 0.000 0.813 128 L CB 0.830 42.959 42.059 0.117 0.000 1.118 128 L HN 0.746 nan 8.230 nan 0.000 0.471 129 G N -0.616 108.265 108.800 0.136 0.000 2.368 129 G HA2 0.454 4.446 3.960 0.053 0.000 0.293 129 G HA3 0.454 4.446 3.960 0.053 0.000 0.293 129 G C -1.262 173.680 174.900 0.071 0.000 1.467 129 G CA -0.209 44.925 45.100 0.057 0.000 0.804 129 G HN 0.617 nan 8.290 nan 0.000 0.535 130 T N -1.551 112.989 114.554 -0.022 0.000 2.932 130 T HA 0.804 5.186 4.350 0.053 0.000 0.289 130 T C -1.097 173.651 174.700 0.080 0.000 1.039 130 T CA -0.607 61.522 62.100 0.048 0.000 1.024 130 T CB 2.791 71.668 68.868 0.015 0.000 1.090 130 T HN 0.680 nan 8.240 nan 0.000 0.496 131 D N -0.008 120.483 120.400 0.151 0.000 2.639 131 D HA 0.345 5.017 4.640 0.053 0.000 0.271 131 D C -0.857 175.531 176.300 0.146 0.000 1.254 131 D CA -0.706 53.405 54.000 0.184 0.000 0.810 131 D CB 1.811 42.806 40.800 0.326 0.000 1.351 131 D HN 0.650 nan 8.370 nan 0.000 0.427 132 L N 0.825 122.126 121.223 0.130 0.000 2.397 132 L HA 0.520 4.892 4.340 0.053 0.000 0.271 132 L C -0.220 176.720 176.870 0.118 0.000 1.148 132 L CA -0.485 54.418 54.840 0.104 0.000 0.825 132 L CB 1.066 43.173 42.059 0.080 0.000 1.117 132 L HN 0.118 nan 8.230 nan 0.000 0.456 133 V N 1.506 121.495 119.914 0.126 0.000 2.808 133 V HA 0.583 4.735 4.120 0.053 0.000 0.308 133 V C -0.413 175.752 176.094 0.118 0.000 1.099 133 V CA -0.525 61.862 62.300 0.146 0.000 0.920 133 V CB 2.132 34.116 31.823 0.267 0.000 1.014 133 V HN 0.943 nan 8.190 nan 0.000 0.425 134 S N 3.617 119.363 115.700 0.075 0.000 2.651 134 S HA 0.820 5.322 4.470 0.053 0.000 0.279 134 S C -1.187 173.428 174.600 0.024 0.000 1.148 134 S CA -0.874 57.361 58.200 0.059 0.000 0.837 134 S CB 2.123 65.342 63.200 0.032 0.000 1.138 134 S HN 0.535 nan 8.310 nan 0.000 0.478 135 I N 1.849 122.431 120.570 0.021 0.000 2.390 135 I HA 0.338 4.540 4.170 0.053 0.000 0.283 135 I C -2.038 174.061 176.117 -0.030 0.000 1.016 135 I CA -2.419 58.880 61.300 -0.001 0.000 1.151 135 I CB 1.850 39.862 38.000 0.021 0.000 1.293 135 I HN 0.453 nan 8.210 nan 0.000 0.458 136 P HA -0.182 nan 4.420 nan 0.000 0.212 136 P C 0.685 177.782 177.300 -0.338 0.000 1.178 136 P CA 1.492 64.445 63.100 -0.244 0.000 0.915 136 P CB 0.062 31.553 31.700 -0.348 0.000 0.788 137 H N -0.542 118.552 119.070 0.040 0.000 2.989 137 H HA 0.413 5.001 4.556 0.054 0.000 0.284 137 H C 1.096 176.457 175.328 0.054 0.000 1.440 137 H CA 0.421 56.497 56.048 0.045 0.000 1.209 137 H CB -0.825 28.961 29.762 0.041 0.000 1.453 137 H HN 0.163 nan 8.280 nan 0.000 0.550 138 G N 0.577 109.433 108.800 0.093 0.000 3.085 138 G HA2 0.357 4.349 3.960 0.053 0.000 0.264 138 G HA3 0.357 4.349 3.960 0.053 0.000 0.264 138 G C -2.749 172.207 174.900 0.094 0.000 1.206 138 G CA -1.195 43.966 45.100 0.102 0.000 0.809 138 G HN -0.030 nan 8.290 nan 0.000 0.592 139 P HA 0.191 nan 4.420 nan 0.000 0.272 139 P C -0.628 176.699 177.300 0.046 0.000 1.223 139 P CA -0.379 62.770 63.100 0.081 0.000 0.784 139 P CB 0.635 32.378 31.700 0.071 0.000 0.923 140 N N 1.932 120.654 118.700 0.037 0.000 3.124 140 N HA 0.248 5.020 4.740 0.053 0.000 0.284 140 N C -0.886 174.632 175.510 0.013 0.000 1.209 140 N CA -0.261 52.801 53.050 0.020 0.000 1.149 140 N CB -0.842 37.657 38.487 0.018 0.000 1.434 140 N HN 0.191 nan 8.380 nan 0.000 0.529 141 V N -1.584 118.335 119.914 0.008 0.000 3.206 141 V HA 0.727 4.878 4.120 0.053 0.000 0.305 141 V C -0.300 175.795 176.094 0.002 0.000 1.257 141 V CA -0.839 61.460 62.300 -0.002 0.000 1.057 141 V CB 1.721 33.530 31.823 -0.023 0.000 1.075 141 V HN 0.135 nan 8.190 nan 0.000 0.443 142 T N 1.824 116.375 114.554 -0.005 0.000 2.848 142 T HA 0.789 5.170 4.350 0.053 0.000 0.285 142 T C -0.491 174.200 174.700 -0.015 0.000 0.995 142 T CA -0.309 61.796 62.100 0.008 0.000 0.970 142 T CB 1.440 70.317 68.868 0.015 0.000 0.976 142 T HN 1.594 nan 8.240 nan 0.000 0.441 143 V N 1.060 120.971 119.914 -0.006 0.000 3.040 143 V HA 0.758 4.910 4.120 0.053 0.000 0.312 143 V C -0.460 175.642 176.094 0.014 0.000 1.115 143 V CA -1.566 60.708 62.300 -0.043 0.000 0.998 143 V CB 1.996 33.724 31.823 -0.159 0.000 1.042 143 V HN 0.860 nan 8.190 nan 0.000 0.433 144 R N 2.052 122.552 120.500 -0.001 0.000 2.229 144 R HA 0.816 5.188 4.340 0.053 0.000 0.328 144 R C -0.338 175.987 176.300 0.042 0.000 1.009 144 R CA 0.318 56.441 56.100 0.038 0.000 0.864 144 R CB 1.007 31.319 30.300 0.020 0.000 1.085 144 R HN 1.291 nan 8.270 nan 0.000 0.453 145 A N 3.897 126.791 122.820 0.123 0.000 2.479 145 A HA 0.436 4.788 4.320 0.053 0.000 0.296 145 A C -1.066 176.646 177.584 0.213 0.000 1.121 145 A CA -1.101 51.041 52.037 0.176 0.000 0.743 145 A CB 1.307 20.509 19.000 0.336 0.000 1.323 145 A HN 0.801 nan 8.150 nan 0.000 0.415 146 N N 0.325 119.152 118.700 0.213 0.000 2.483 146 N HA 0.323 5.095 4.740 0.053 0.000 0.264 146 N C -0.996 174.659 175.510 0.241 0.000 1.197 146 N CA 0.743 53.910 53.050 0.195 0.000 0.927 146 N CB 0.526 39.115 38.487 0.171 0.000 1.065 146 N HN 0.493 nan 8.380 nan 0.000 0.461 147 I N 1.047 121.704 120.570 0.145 0.000 2.466 147 I HA 0.309 4.511 4.170 0.053 0.000 0.289 147 I C -0.097 176.035 176.117 0.026 0.000 1.026 147 I CA -0.927 60.367 61.300 -0.009 0.000 1.078 147 I CB 1.888 39.811 38.000 -0.129 0.000 1.249 147 I HN 0.383 nan 8.210 nan 0.000 0.429 148 A N 5.120 127.908 122.820 -0.053 0.000 2.302 148 A HA 0.729 5.081 4.320 0.053 0.000 0.295 148 A C 0.325 177.844 177.584 -0.108 0.000 1.235 148 A CA -0.415 51.618 52.037 -0.007 0.000 0.876 148 A CB 0.271 19.318 19.000 0.079 0.000 1.133 148 A HN 0.799 nan 8.150 nan 0.000 0.533 149 A N 4.325 127.168 122.820 0.039 0.000 2.437 149 A HA 0.497 4.849 4.320 0.053 0.000 0.303 149 A C 0.211 177.792 177.584 -0.006 0.000 1.324 149 A CA -0.282 51.788 52.037 0.056 0.000 0.983 149 A CB -0.515 18.548 19.000 0.105 0.000 1.142 149 A HN 0.765 nan 8.150 nan 0.000 0.541 150 I N 3.426 123.941 120.570 -0.091 0.000 2.517 150 I HA 0.042 4.244 4.170 0.053 0.000 0.285 150 I C 1.574 177.729 176.117 0.063 0.000 1.106 150 I CA 0.425 61.684 61.300 -0.069 0.000 1.402 150 I CB 1.019 38.929 38.000 -0.149 0.000 1.399 150 I HN 0.837 nan 8.210 nan 0.000 0.535 151 T N 1.472 116.093 114.554 0.113 0.000 2.969 151 T HA 0.207 4.589 4.350 0.053 0.000 0.250 151 T C 0.299 175.074 174.700 0.125 0.000 1.021 151 T CA -0.215 61.937 62.100 0.087 0.000 1.003 151 T CB 0.219 69.125 68.868 0.063 0.000 1.040 151 T HN 0.715 nan 8.240 nan 0.000 0.492 152 E N 0.794 121.106 120.200 0.187 0.000 2.412 152 E HA 0.645 5.027 4.350 0.053 0.000 0.279 152 E C -1.398 175.361 176.600 0.266 0.000 0.984 152 E CA -1.190 55.333 56.400 0.205 0.000 0.788 152 E CB 1.899 31.682 29.700 0.139 0.000 1.277 152 E HN 0.243 nan 8.360 nan 0.000 0.455 153 S N 0.411 116.276 115.700 0.275 0.000 2.587 153 S HA 0.580 5.082 4.470 0.053 0.000 0.269 153 S C -1.819 172.936 174.600 0.258 0.000 1.154 153 S CA -0.990 57.374 58.200 0.274 0.000 0.824 153 S CB 1.890 65.245 63.200 0.258 0.000 1.118 153 S HN 0.614 nan 8.310 nan 0.000 0.462 154 D N 0.307 120.850 120.400 0.238 0.000 2.602 154 D HA 0.406 5.078 4.640 0.053 0.000 0.245 154 D C -0.800 175.641 176.300 0.235 0.000 1.325 154 D CA -0.407 53.718 54.000 0.207 0.000 0.952 154 D CB 0.883 41.778 40.800 0.158 0.000 1.317 154 D HN 0.723 nan 8.370 nan 0.000 0.577 155 K N 2.183 122.725 120.400 0.236 0.000 2.975 155 K HA -0.262 4.090 4.320 0.053 0.000 0.257 155 K C 0.176 176.933 176.600 0.262 0.000 1.005 155 K CA 0.744 57.170 56.287 0.232 0.000 0.738 155 K CB -1.280 31.329 32.500 0.181 0.000 1.236 155 K HN 0.474 nan 8.250 nan 0.000 0.483 156 F N 0.263 120.254 119.950 0.067 0.000 2.390 156 F HA 0.247 4.806 4.527 0.054 0.000 0.281 156 F C 0.583 176.329 175.800 -0.090 0.000 1.016 156 F CA -0.147 57.839 58.000 -0.024 0.000 1.286 156 F CB 0.334 39.270 39.000 -0.106 0.000 1.134 156 F HN -0.096 nan 8.300 nan 0.000 0.597 157 F N 2.636 122.532 119.950 -0.091 0.000 2.563 157 F HA 0.227 4.786 4.527 0.053 0.000 0.363 157 F C 0.263 175.919 175.800 -0.240 0.000 1.123 157 F CA -0.210 57.544 58.000 -0.411 0.000 1.307 157 F CB -0.114 38.632 39.000 -0.423 0.000 1.115 157 F HN -0.204 nan 8.300 nan 0.000 0.592 158 I N 2.615 122.967 120.570 -0.363 0.000 2.404 158 I HA 0.164 4.366 4.170 0.053 0.000 0.293 158 I C -0.012 175.784 176.117 -0.534 0.000 0.992 158 I CA -1.098 59.991 61.300 -0.351 0.000 1.149 158 I CB 1.406 39.222 38.000 -0.307 0.000 1.315 158 I HN 0.460 nan 8.210 nan 0.000 0.446 159 N N 4.214 122.408 118.700 -0.843 0.000 2.411 159 N HA 0.040 4.812 4.740 0.053 0.000 0.265 159 N C 1.035 176.240 175.510 -0.508 0.000 1.266 159 N CA 1.523 53.915 53.050 -1.096 0.000 0.889 159 N CB 0.568 38.300 38.487 -1.260 0.000 1.069 159 N HN 0.879 nan 8.380 nan 0.000 0.476 160 G N 2.005 110.597 108.800 -0.346 0.000 2.166 160 G HA2 -0.352 3.640 3.960 0.053 0.000 0.260 160 G HA3 -0.352 3.640 3.960 0.053 0.000 0.260 160 G C 1.100 175.885 174.900 -0.192 0.000 0.986 160 G CA 1.177 46.169 45.100 -0.178 0.000 0.683 160 G HN 0.879 nan 8.290 nan 0.000 0.527 161 S N -0.241 115.266 115.700 -0.322 0.000 2.406 161 S HA -0.038 4.464 4.470 0.053 0.000 0.228 161 S C 1.486 175.921 174.600 -0.275 0.000 1.020 161 S CA 1.432 59.442 58.200 -0.317 0.000 0.965 161 S CB -0.206 62.615 63.200 -0.631 0.000 0.798 161 S HN 1.662 nan 8.310 nan 0.000 0.488 162 N N -0.043 118.446 118.700 -0.353 0.000 2.979 162 N HA -0.110 4.661 4.740 0.053 0.000 0.234 162 N C -0.466 174.749 175.510 -0.491 0.000 0.938 162 N CA 1.384 54.247 53.050 -0.310 0.000 0.961 162 N CB -1.865 36.513 38.487 -0.182 0.000 1.089 162 N HN 0.867 nan 8.380 nan 0.000 0.576 163 W N -0.095 120.952 121.300 -0.422 0.000 2.627 163 W HA 0.702 5.394 4.660 0.053 0.000 0.339 163 W C 0.115 176.544 176.519 -0.150 0.000 1.058 163 W CA -0.607 56.522 57.345 -0.360 0.000 1.223 163 W CB 0.526 29.817 29.460 -0.283 0.000 1.389 163 W HN -0.045 nan 8.180 nan 0.000 0.541 164 E N 1.570 121.896 120.200 0.210 0.000 2.526 164 E HA 0.358 4.740 4.350 0.053 0.000 0.208 164 E C 0.612 177.429 176.600 0.361 0.000 0.997 164 E CA 0.038 56.502 56.400 0.107 0.000 0.961 164 E CB 1.306 31.001 29.700 -0.008 0.000 1.030 164 E HN 0.644 nan 8.360 nan 0.000 0.483 165 G N 0.065 109.179 108.800 0.523 0.000 2.600 165 G HA2 0.601 4.593 3.960 0.053 0.000 0.293 165 G HA3 0.601 4.593 3.960 0.053 0.000 0.293 165 G C -1.802 173.235 174.900 0.229 0.000 1.408 165 G CA -0.694 44.618 45.100 0.353 0.000 0.782 165 G HN 0.062 nan 8.290 nan 0.000 0.482 166 I N -0.271 120.389 120.570 0.150 0.000 2.619 166 I HA 0.636 4.838 4.170 0.053 0.000 0.292 166 I C -1.689 174.539 176.117 0.184 0.000 1.100 166 I CA -1.168 60.177 61.300 0.076 0.000 1.043 166 I CB 2.142 40.238 38.000 0.160 0.000 1.239 166 I HN 0.474 nan 8.210 nan 0.000 0.420 167 L N 7.796 129.053 121.223 0.056 0.000 2.318 167 L HA 0.667 5.039 4.340 0.053 0.000 0.277 167 L C -0.116 176.741 176.870 -0.021 0.000 1.008 167 L CA -0.038 54.807 54.840 0.009 0.000 0.846 167 L CB 1.162 43.075 42.059 -0.243 0.000 1.220 167 L HN 0.608 nan 8.230 nan 0.000 0.423 168 G N 5.095 113.945 108.800 0.083 0.000 2.351 168 G HA2 0.410 4.402 3.960 0.053 0.000 0.287 168 G HA3 0.410 4.402 3.960 0.053 0.000 0.287 168 G C 0.334 175.242 174.900 0.013 0.000 1.159 168 G CA -0.384 44.757 45.100 0.068 0.000 0.929 168 G HN 0.735 nan 8.290 nan 0.000 0.435 169 L N 2.005 123.195 121.223 -0.054 0.000 2.640 169 L HA 0.282 4.654 4.340 0.053 0.000 0.230 169 L C 1.825 178.682 176.870 -0.021 0.000 1.123 169 L CA -0.139 54.632 54.840 -0.116 0.000 0.900 169 L CB 0.033 41.826 42.059 -0.443 0.000 1.146 169 L HN 0.588 nan 8.230 nan 0.000 0.484 170 A N -0.883 121.914 122.820 -0.039 0.000 2.275 170 A HA 0.413 4.765 4.320 0.053 0.000 0.282 170 A C -0.643 176.769 177.584 -0.286 0.000 1.275 170 A CA -0.108 51.745 52.037 -0.306 0.000 0.842 170 A CB 0.081 18.936 19.000 -0.241 0.000 1.280 170 A HN 0.074 nan 8.150 nan 0.000 0.508 171 Y N -1.781 118.398 120.300 -0.202 0.000 2.334 171 Y HA 0.415 4.996 4.550 0.053 0.000 0.325 171 Y C 1.762 177.642 175.900 -0.033 0.000 1.308 171 Y CA 0.378 58.432 58.100 -0.078 0.000 1.389 171 Y CB 0.835 39.255 38.460 -0.067 0.000 1.328 171 Y HN 0.693 nan 8.280 nan 0.000 0.532 172 A N 0.361 123.305 122.820 0.206 0.000 1.958 172 A HA -0.281 4.070 4.320 0.053 0.000 0.221 172 A C 1.936 179.571 177.584 0.086 0.000 1.178 172 A CA 2.199 54.309 52.037 0.121 0.000 0.642 172 A CB -0.827 18.240 19.000 0.112 0.000 0.816 172 A HN 0.924 nan 8.150 nan 0.000 0.453 173 E N -0.011 120.250 120.200 0.102 0.000 2.333 173 E HA -0.121 4.261 4.350 0.053 0.000 0.198 173 E C 1.418 178.056 176.600 0.063 0.000 1.007 173 E CA 1.246 57.692 56.400 0.078 0.000 0.845 173 E CB -0.239 29.515 29.700 0.090 0.000 0.766 173 E HN 0.854 nan 8.360 nan 0.000 0.507 174 I N -3.178 117.396 120.570 0.008 0.000 4.081 174 I HA 0.426 4.627 4.170 0.053 0.000 0.333 174 I C 0.523 176.598 176.117 -0.070 0.000 1.413 174 I CA -0.660 60.592 61.300 -0.081 0.000 1.110 174 I CB 0.455 38.249 38.000 -0.343 0.000 1.082 174 I HN -0.112 nan 8.210 nan 0.000 0.402 175 A N 2.252 125.064 122.820 -0.014 0.000 2.498 175 A HA 0.458 4.809 4.320 0.053 0.000 0.239 175 A C 0.111 177.687 177.584 -0.012 0.000 1.068 175 A CA -0.052 51.987 52.037 0.004 0.000 0.766 175 A CB 0.254 19.280 19.000 0.043 0.000 1.003 175 A HN 0.354 nan 8.150 nan 0.000 0.497 176 R N 2.154 122.637 120.500 -0.029 0.000 2.428 176 R HA 0.397 4.769 4.340 0.053 0.000 0.294 176 R C -2.264 174.044 176.300 0.012 0.000 1.000 176 R CA -2.476 53.600 56.100 -0.041 0.000 0.960 176 R CB 0.455 30.671 30.300 -0.139 0.000 1.076 176 R HN 0.441 nan 8.270 nan 0.000 0.475 177 P HA 0.008 nan 4.420 nan 0.000 0.230 177 P C -0.689 176.618 177.300 0.012 0.000 1.168 177 P CA 0.779 63.887 63.100 0.012 0.000 0.793 177 P CB 0.442 32.158 31.700 0.028 0.000 0.851 178 D N -2.578 117.834 120.400 0.020 0.000 2.759 178 D HA 0.095 4.766 4.640 0.053 0.000 0.321 178 D C -0.424 175.893 176.300 0.027 0.000 1.267 178 D CA -0.682 53.330 54.000 0.020 0.000 0.933 178 D CB -0.505 40.307 40.800 0.020 0.000 1.431 178 D HN -0.253 nan 8.370 nan 0.000 0.504 179 D N -1.229 119.188 120.400 0.028 0.000 2.379 179 D HA -0.045 4.627 4.640 0.053 0.000 0.243 179 D C 0.995 177.319 176.300 0.040 0.000 1.088 179 D CA 0.668 54.690 54.000 0.037 0.000 0.925 179 D CB -0.234 40.587 40.800 0.035 0.000 0.888 179 D HN 0.269 nan 8.370 nan 0.000 0.529 180 S N -0.850 114.872 115.700 0.037 0.000 2.503 180 S HA 0.063 4.565 4.470 0.053 0.000 0.215 180 S C 0.729 175.356 174.600 0.045 0.000 1.003 180 S CA -0.665 57.557 58.200 0.036 0.000 0.910 180 S CB -0.302 62.915 63.200 0.029 0.000 0.790 180 S HN 0.197 nan 8.310 nan 0.000 0.514 181 L N 3.643 124.897 121.223 0.053 0.000 2.515 181 L HA 0.310 4.682 4.340 0.053 0.000 0.281 181 L C 0.344 177.260 176.870 0.077 0.000 1.131 181 L CA 0.049 54.930 54.840 0.068 0.000 0.905 181 L CB -0.302 41.805 42.059 0.079 0.000 1.246 181 L HN 0.305 nan 8.230 nan 0.000 0.463 182 E N 6.826 127.068 120.200 0.071 0.000 2.498 182 E HA 0.038 4.420 4.350 0.053 0.000 0.252 182 E C -2.097 174.563 176.600 0.098 0.000 1.025 182 E CA -1.357 55.085 56.400 0.070 0.000 0.938 182 E CB 0.498 30.224 29.700 0.044 0.000 0.947 182 E HN 0.431 nan 8.360 nan 0.000 0.478 183 P HA -0.059 nan 4.420 nan 0.000 0.272 183 P C 0.153 177.539 177.300 0.144 0.000 1.223 183 P CA -0.172 63.015 63.100 0.144 0.000 0.784 183 P CB 0.405 32.176 31.700 0.119 0.000 0.923 184 F N 2.125 122.096 119.950 0.035 0.000 2.045 184 F HA -0.293 4.266 4.527 0.053 0.000 0.297 184 F C 2.040 177.804 175.800 -0.061 0.000 1.114 184 F CA 1.737 59.702 58.000 -0.059 0.000 1.207 184 F CB -0.994 37.869 39.000 -0.229 0.000 0.964 184 F HN 0.230 nan 8.300 nan 0.000 0.486 185 F N 1.244 121.133 119.950 -0.102 0.000 2.126 185 F HA -0.211 4.348 4.527 0.053 0.000 0.299 185 F C 2.099 177.795 175.800 -0.174 0.000 1.096 185 F CA 2.259 60.151 58.000 -0.179 0.000 1.255 185 F CB -0.705 38.266 39.000 -0.049 0.000 0.997 185 F HN 0.054 nan 8.300 nan 0.000 0.479 186 D N -1.002 119.432 120.400 0.056 0.000 2.123 186 D HA -0.179 4.493 4.640 0.053 0.000 0.196 186 D C 2.367 178.585 176.300 -0.137 0.000 0.992 186 D CA 1.677 55.682 54.000 0.009 0.000 0.833 186 D CB -0.277 40.559 40.800 0.060 0.000 0.954 186 D HN 0.155 nan 8.370 nan 0.000 0.455 187 S N 0.078 115.649 115.700 -0.215 0.000 2.383 187 S HA -0.093 4.409 4.470 0.053 0.000 0.227 187 S C 1.753 176.129 174.600 -0.373 0.000 1.026 187 S CA 0.256 58.307 58.200 -0.248 0.000 0.981 187 S CB -0.232 62.819 63.200 -0.249 0.000 0.818 187 S HN 0.196 nan 8.310 nan 0.000 0.472 188 L N 1.829 122.677 121.223 -0.624 0.000 2.042 188 L HA -0.044 4.328 4.340 0.053 0.000 0.210 188 L C 2.083 178.674 176.870 -0.465 0.000 1.076 188 L CA 1.727 56.156 54.840 -0.684 0.000 0.749 188 L CB -0.680 40.765 42.059 -1.024 0.000 0.893 188 L HN 0.138 nan 8.230 nan 0.000 0.432 189 V N -0.584 119.081 119.914 -0.416 0.000 2.407 189 V HA -0.190 3.962 4.120 0.053 0.000 0.245 189 V C 2.606 178.601 176.094 -0.164 0.000 1.041 189 V CA 1.800 63.951 62.300 -0.248 0.000 1.040 189 V CB -0.472 31.273 31.823 -0.129 0.000 0.671 189 V HN 0.476 nan 8.190 nan 0.000 0.455 190 K N -0.277 120.033 120.400 -0.150 0.000 2.097 190 K HA -0.145 4.207 4.320 0.053 0.000 0.205 190 K C 2.093 178.606 176.600 -0.145 0.000 1.050 190 K CA 1.332 57.551 56.287 -0.112 0.000 0.938 190 K CB 0.015 32.468 32.500 -0.078 0.000 0.718 190 K HN 0.478 nan 8.250 nan 0.000 0.442 191 Q N -0.315 119.380 119.800 -0.175 0.000 2.408 191 Q HA 0.012 4.384 4.340 0.053 0.000 0.205 191 Q C 0.338 176.217 176.000 -0.202 0.000 0.919 191 Q CA 0.722 56.423 55.803 -0.169 0.000 0.932 191 Q CB 1.016 29.663 28.738 -0.152 0.000 1.058 191 Q HN 0.364 nan 8.270 nan 0.000 0.517 192 T N -4.332 110.082 114.554 -0.232 0.000 2.693 192 T HA 0.274 4.656 4.350 0.053 0.000 0.278 192 T C -0.054 174.473 174.700 -0.290 0.000 0.994 192 T CA -0.712 61.243 62.100 -0.242 0.000 1.033 192 T CB 0.916 69.696 68.868 -0.147 0.000 1.342 192 T HN 0.063 nan 8.240 nan 0.000 0.538 193 H N -1.212 117.833 119.070 -0.042 0.000 2.542 193 H HA 0.493 5.080 4.556 0.053 0.000 0.283 193 H C 0.060 175.384 175.328 -0.007 0.000 1.059 193 H CA -0.352 55.684 56.048 -0.019 0.000 1.162 193 H CB 0.420 30.176 29.762 -0.009 0.000 1.539 193 H HN 0.239 nan 8.280 nan 0.000 0.543 194 V N 3.926 123.871 119.914 0.052 0.000 2.458 194 V HA 0.008 4.160 4.120 0.053 0.000 0.287 194 V C -1.811 174.325 176.094 0.069 0.000 1.009 194 V CA -1.280 61.049 62.300 0.049 0.000 1.091 194 V CB 0.335 32.134 31.823 -0.040 0.000 0.960 194 V HN 0.216 nan 8.190 nan 0.000 0.476 195 P HA 0.057 nan 4.420 nan 0.000 0.269 195 P C -0.079 177.344 177.300 0.206 0.000 1.215 195 P CA -0.365 62.825 63.100 0.150 0.000 0.780 195 P CB 0.335 32.132 31.700 0.162 0.000 0.898 196 N N 2.351 121.179 118.700 0.213 0.000 2.971 196 N HA 0.190 4.962 4.740 0.053 0.000 0.294 196 N C -0.979 174.725 175.510 0.324 0.000 1.210 196 N CA 0.358 53.607 53.050 0.331 0.000 1.157 196 N CB -1.239 37.398 38.487 0.249 0.000 1.450 196 N HN 0.354 nan 8.380 nan 0.000 0.527 197 L N 2.342 123.800 121.223 0.392 0.000 2.643 197 L HA 0.525 4.897 4.340 0.053 0.000 0.256 197 L C -1.776 175.250 176.870 0.260 0.000 0.931 197 L CA -0.912 54.033 54.840 0.175 0.000 0.895 197 L CB 1.024 43.153 42.059 0.116 0.000 1.430 197 L HN 0.195 nan 8.230 nan 0.000 0.419 198 F N 1.424 121.341 119.950 -0.054 0.000 2.626 198 F HA 0.910 5.469 4.527 0.053 0.000 0.311 198 F C -1.055 174.682 175.800 -0.105 0.000 1.088 198 F CA -0.606 57.345 58.000 -0.082 0.000 0.949 198 F CB 1.879 40.769 39.000 -0.184 0.000 1.322 198 F HN 0.386 nan 8.300 nan 0.000 0.461 199 S N 1.994 117.705 115.700 0.019 0.000 2.548 199 S HA 0.825 5.327 4.470 0.053 0.000 0.286 199 S C -1.412 173.130 174.600 -0.097 0.000 1.098 199 S CA -0.850 57.223 58.200 -0.211 0.000 0.930 199 S CB 1.892 64.754 63.200 -0.564 0.000 1.070 199 S HN 0.820 nan 8.310 nan 0.000 0.480 200 L N 2.074 123.201 121.223 -0.160 0.000 2.325 200 L HA 0.530 4.901 4.340 0.053 0.000 0.281 200 L C -0.176 176.609 176.870 -0.142 0.000 1.004 200 L CA -0.369 54.416 54.840 -0.091 0.000 0.823 200 L CB 1.810 43.857 42.059 -0.019 0.000 1.236 200 L HN 0.751 nan 8.230 nan 0.000 0.415 201 Q N 5.140 124.932 119.800 -0.014 0.000 2.431 201 Q HA 0.461 4.833 4.340 0.053 0.000 0.249 201 Q C -1.496 174.476 176.000 -0.048 0.000 1.025 201 Q CA -0.562 55.285 55.803 0.075 0.000 0.835 201 Q CB 1.038 29.918 28.738 0.236 0.000 1.207 201 Q HN 0.626 nan 8.270 nan 0.000 0.490 202 L N 3.684 124.818 121.223 -0.149 0.000 2.264 202 L HA 0.462 4.833 4.340 0.053 0.000 0.289 202 L C -0.571 176.236 176.870 -0.106 0.000 1.044 202 L CA -0.842 53.790 54.840 -0.346 0.000 0.807 202 L CB 1.139 42.761 42.059 -0.728 0.000 1.192 202 L HN 0.647 nan 8.230 nan 0.000 0.425 203 c N 2.953 121.592 118.600 0.065 0.000 2.295 203 c HA 0.615 5.217 4.570 0.053 0.000 0.331 203 c C 1.333 175.545 174.090 0.203 0.000 1.280 203 c CA -0.511 55.885 56.329 0.112 0.000 1.746 203 c CB 0.563 43.127 42.510 0.090 0.000 2.328 203 c HN 1.048 nan 8.230 nan 0.000 0.521 204 G N 2.084 110.967 108.800 0.137 0.000 2.756 204 G HA2 0.601 4.593 3.960 0.053 0.000 0.203 204 G HA3 0.601 4.593 3.960 0.053 0.000 0.203 204 G C 0.430 175.374 174.900 0.072 0.000 2.015 204 G CA 0.801 45.983 45.100 0.137 0.000 0.835 204 G HN 1.776 nan 8.290 nan 0.000 0.648 218 V N 2.381 122.246 119.914 -0.082 0.000 2.567 218 V HA 0.778 4.930 4.120 0.053 0.000 0.289 218 V C 0.524 176.562 176.094 -0.093 0.000 1.049 218 V CA 0.735 62.967 62.300 -0.113 0.000 0.969 218 V CB 0.979 32.617 31.823 -0.309 0.000 0.995 218 V HN 0.675 nan 8.190 nan 0.000 0.471 219 G N 2.441 111.275 108.800 0.056 0.000 2.798 219 G HA2 0.890 4.881 3.960 0.053 0.000 0.286 219 G HA3 0.890 4.881 3.960 0.053 0.000 0.286 219 G C -0.433 174.576 174.900 0.183 0.000 1.389 219 G CA -0.186 44.955 45.100 0.069 0.000 0.894 219 G HN 1.298 nan 8.290 nan 0.000 0.488 220 G N -1.521 107.334 108.800 0.092 0.000 2.323 220 G HA2 0.551 4.542 3.960 0.053 0.000 0.291 220 G HA3 0.551 4.542 3.960 0.053 0.000 0.291 220 G C -1.298 173.621 174.900 0.032 0.000 1.278 220 G CA 0.094 45.234 45.100 0.067 0.000 0.860 220 G HN 1.275 nan 8.290 nan 0.000 0.504 221 S N -0.372 115.345 115.700 0.028 0.000 2.536 221 S HA 0.685 5.187 4.470 0.053 0.000 0.287 221 S C -0.529 174.083 174.600 0.021 0.000 1.101 221 S CA -0.505 57.716 58.200 0.034 0.000 0.950 221 S CB 1.799 65.038 63.200 0.064 0.000 1.056 221 S HN 0.742 nan 8.310 nan 0.000 0.481 222 M N 4.297 123.906 119.600 0.016 0.000 2.044 222 M HA 0.438 4.950 4.480 0.053 0.000 0.333 222 M C -1.561 174.760 176.300 0.035 0.000 1.004 222 M CA -0.730 54.578 55.300 0.012 0.000 0.954 222 M CB 0.175 32.758 32.600 -0.029 0.000 1.468 222 M HN 0.480 nan 8.290 nan 0.000 0.414 223 I N 6.655 127.237 120.570 0.021 0.000 2.322 223 I HA 0.232 4.433 4.170 0.053 0.000 0.292 223 I C -0.080 176.057 176.117 0.033 0.000 1.060 223 I CA -0.200 61.072 61.300 -0.046 0.000 1.309 223 I CB -0.051 37.817 38.000 -0.220 0.000 1.415 223 I HN 0.681 nan 8.210 nan 0.000 0.492 224 I N 5.505 126.141 120.570 0.110 0.000 2.312 224 I HA 0.378 4.580 4.170 0.053 0.000 0.291 224 I C 1.147 177.414 176.117 0.249 0.000 1.031 224 I CA 0.104 61.547 61.300 0.239 0.000 1.293 224 I CB 1.080 39.213 38.000 0.221 0.000 1.403 224 I HN 0.873 nan 8.210 nan 0.000 0.484 225 G N 3.868 112.847 108.800 0.299 0.000 2.157 225 G HA2 -0.057 3.935 3.960 0.053 0.000 0.239 225 G HA3 -0.057 3.935 3.960 0.053 0.000 0.239 225 G C 0.185 175.254 174.900 0.282 0.000 0.982 225 G CA -0.240 45.035 45.100 0.291 0.000 0.650 225 G HN 1.162 nan 8.290 nan 0.000 0.527 226 G N -1.229 107.616 108.800 0.075 0.000 2.428 226 G HA2 0.585 4.577 3.960 0.053 0.000 0.305 226 G HA3 0.585 4.577 3.960 0.053 0.000 0.305 226 G C -1.523 173.213 174.900 -0.272 0.000 1.260 226 G CA -0.332 44.775 45.100 0.011 0.000 0.853 226 G HN 0.770 nan 8.290 nan 0.000 0.480 227 I N 1.053 121.498 120.570 -0.209 0.000 2.465 227 I HA 0.334 4.536 4.170 0.053 0.000 0.291 227 I C -1.311 174.610 176.117 -0.326 0.000 1.014 227 I CA -0.656 60.532 61.300 -0.186 0.000 1.093 227 I CB 2.205 40.151 38.000 -0.090 0.000 1.267 227 I HN 0.348 nan 8.210 nan 0.000 0.431 228 D N 5.499 125.751 120.400 -0.247 0.000 2.412 228 D HA 0.169 4.841 4.640 0.053 0.000 0.224 228 D C 0.960 177.121 176.300 -0.232 0.000 1.093 228 D CA -0.206 53.704 54.000 -0.150 0.000 0.850 228 D CB 0.746 41.496 40.800 -0.084 0.000 1.046 228 D HN 0.487 nan 8.370 nan 0.000 0.507 229 H N 1.630 120.717 119.070 0.028 0.000 2.545 229 H HA -0.079 4.509 4.556 0.052 0.000 0.282 229 H C 1.625 176.736 175.328 -0.361 0.000 1.020 229 H CA 0.875 56.813 56.048 -0.183 0.000 1.243 229 H CB 0.232 29.913 29.762 -0.134 0.000 1.377 229 H HN 0.357 nan 8.280 nan 0.000 0.581 230 S N 0.308 115.934 115.700 -0.123 0.000 2.631 230 S HA 0.083 4.585 4.470 0.053 0.000 0.217 230 S C 1.551 176.041 174.600 -0.184 0.000 0.958 230 S CA -0.151 57.967 58.200 -0.137 0.000 0.920 230 S CB -0.336 62.834 63.200 -0.050 0.000 0.776 230 S HN 0.276 nan 8.310 nan 0.000 0.517 231 L N 0.343 121.401 121.223 -0.275 0.000 2.693 231 L HA 0.397 4.769 4.340 0.053 0.000 0.235 231 L C 0.200 176.914 176.870 -0.259 0.000 1.127 231 L CA -0.360 54.315 54.840 -0.276 0.000 0.914 231 L CB -0.018 41.827 42.059 -0.358 0.000 1.193 231 L HN 0.587 nan 8.230 nan 0.000 0.502 232 Y N -2.188 117.879 120.300 -0.387 0.000 2.677 232 Y HA 0.739 5.320 4.550 0.052 0.000 0.334 232 Y C -0.263 175.555 175.900 -0.136 0.000 1.154 232 Y CA -1.277 56.675 58.100 -0.246 0.000 1.070 232 Y CB 0.974 39.280 38.460 -0.257 0.000 1.294 232 Y HN -0.103 nan 8.280 nan 0.000 0.475 233 T N -1.567 113.031 114.554 0.074 0.000 2.907 233 T HA 0.762 5.144 4.350 0.053 0.000 0.290 233 T C 0.431 175.225 174.700 0.157 0.000 1.066 233 T CA -0.346 61.742 62.100 -0.019 0.000 1.012 233 T CB 1.046 69.873 68.868 -0.068 0.000 1.184 233 T HN 2.192 nan 8.240 nan 0.000 0.522 234 G N 1.492 110.340 108.800 0.080 0.000 2.601 234 G HA2 -0.014 3.978 3.960 0.053 0.000 0.261 234 G HA3 -0.014 3.978 3.960 0.053 0.000 0.261 234 G C -0.008 175.017 174.900 0.208 0.000 1.289 234 G CA -0.083 45.094 45.100 0.129 0.000 0.920 234 G HN 1.998 nan 8.290 nan 0.000 0.571 235 S N -1.034 114.761 115.700 0.158 0.000 2.681 235 S HA 0.747 5.249 4.470 0.053 0.000 0.299 235 S C 0.082 174.631 174.600 -0.086 0.000 1.113 235 S CA -0.861 57.368 58.200 0.049 0.000 1.013 235 S CB 2.003 65.113 63.200 -0.149 0.000 1.076 235 S HN 0.881 nan 8.310 nan 0.000 0.534 236 L N 1.575 122.638 121.223 -0.267 0.000 2.361 236 L HA 0.298 4.670 4.340 0.053 0.000 0.278 236 L C -0.992 175.424 176.870 -0.756 0.000 1.113 236 L CA -0.293 54.237 54.840 -0.516 0.000 0.849 236 L CB 0.159 41.861 42.059 -0.594 0.000 1.155 236 L HN 0.704 nan 8.230 nan 0.000 0.452 237 W N 3.303 124.197 121.300 -0.677 0.000 2.433 237 W HA 0.409 5.099 4.660 0.050 0.000 0.315 237 W C -0.505 175.434 176.519 -0.968 0.000 1.087 237 W CA -0.192 56.602 57.345 -0.919 0.000 1.205 237 W CB 0.746 29.291 29.460 -1.526 0.000 1.288 237 W HN 0.224 nan 8.180 nan 0.000 0.504 238 Y N 1.467 121.636 120.300 -0.219 0.000 2.387 238 Y HA 0.532 5.115 4.550 0.055 0.000 0.336 238 Y C 0.539 176.615 175.900 0.293 0.000 1.067 238 Y CA -0.736 57.367 58.100 0.005 0.000 1.114 238 Y CB 2.146 40.587 38.460 -0.033 0.000 1.208 238 Y HN 0.165 nan 8.280 nan 0.000 0.458 239 T N 4.670 119.536 114.554 0.521 0.000 2.861 239 T HA 0.490 4.872 4.350 0.053 0.000 0.287 239 T C -2.909 171.963 174.700 0.286 0.000 1.003 239 T CA -2.556 59.816 62.100 0.453 0.000 0.977 239 T CB 1.131 70.256 68.868 0.429 0.000 0.996 239 T HN 0.226 nan 8.240 nan 0.000 0.448 240 P HA 0.260 nan 4.420 nan 0.000 0.268 240 P C -0.458 176.944 177.300 0.171 0.000 1.205 240 P CA -0.177 63.021 63.100 0.162 0.000 0.771 240 P CB 0.251 32.029 31.700 0.131 0.000 0.858 241 I N 3.608 124.280 120.570 0.170 0.000 2.436 241 I HA 0.088 4.290 4.170 0.053 0.000 0.289 241 I C 1.982 178.197 176.117 0.163 0.000 1.083 241 I CA 0.113 61.539 61.300 0.209 0.000 1.372 241 I CB 0.443 38.599 38.000 0.260 0.000 1.408 241 I HN 0.426 nan 8.210 nan 0.000 0.516 242 R N 5.976 126.585 120.500 0.182 0.000 2.148 242 R HA 0.072 4.444 4.340 0.053 0.000 0.223 242 R C 0.626 176.995 176.300 0.115 0.000 1.088 242 R CA 0.969 57.156 56.100 0.145 0.000 0.985 242 R CB 0.310 30.711 30.300 0.168 0.000 0.880 242 R HN 0.640 nan 8.270 nan 0.000 0.451 243 R N 0.098 120.694 120.500 0.160 0.000 2.579 243 R HA 0.072 4.444 4.340 0.053 0.000 0.260 243 R C -1.705 174.655 176.300 0.101 0.000 1.103 243 R CA -0.456 55.686 56.100 0.071 0.000 0.942 243 R CB 1.357 31.654 30.300 -0.004 0.000 1.251 243 R HN 0.031 nan 8.270 nan 0.000 0.450 244 E N 4.981 125.078 120.200 -0.172 0.000 1.856 244 E HA 0.096 4.477 4.350 0.053 0.000 0.263 244 E C -0.129 176.349 176.600 -0.204 0.000 1.137 244 E CA -0.068 55.959 56.400 -0.622 0.000 1.007 244 E CB 0.252 29.208 29.700 -1.241 0.000 1.117 244 E HN 0.468 nan 8.360 nan 0.000 0.438 245 W N 1.753 122.943 121.300 -0.184 0.000 4.494 245 W HA 0.206 4.898 4.660 0.053 0.000 0.168 245 W C -0.172 176.279 176.519 -0.113 0.000 3.366 245 W CA -0.314 56.970 57.345 -0.101 0.000 1.386 245 W CB -0.765 28.643 29.460 -0.087 0.000 2.045 245 W HN 0.063 nan 8.180 nan 0.000 0.415 246 Y N 0.830 120.905 120.300 -0.375 0.000 2.223 246 Y HA 0.136 4.718 4.550 0.053 0.000 0.352 246 Y C 0.164 175.984 175.900 -0.133 0.000 1.293 246 Y CA 0.138 58.043 58.100 -0.325 0.000 1.601 246 Y CB -0.262 37.888 38.460 -0.516 0.000 1.407 246 Y HN -0.129 nan 8.280 nan 0.000 0.639 247 Y N 0.754 121.257 120.300 0.338 0.000 2.570 247 Y HA 0.108 4.691 4.550 0.054 0.000 0.336 247 Y C 0.444 176.489 175.900 0.242 0.000 1.284 247 Y CA -0.387 57.914 58.100 0.335 0.000 1.761 247 Y CB -0.614 38.077 38.460 0.385 0.000 1.724 247 Y HN 0.375 nan 8.280 nan 0.000 0.455 248 E N 2.451 122.855 120.200 0.340 0.000 2.259 248 E HA 0.491 4.873 4.350 0.053 0.000 0.281 248 E C -0.772 175.982 176.600 0.256 0.000 1.027 248 E CA -0.516 56.047 56.400 0.272 0.000 0.838 248 E CB 0.962 30.902 29.700 0.401 0.000 1.066 248 E HN 0.396 nan 8.360 nan 0.000 0.401 249 V N 1.421 121.453 119.914 0.197 0.000 3.158 249 V HA 0.636 4.788 4.120 0.053 0.000 0.311 249 V C -0.547 175.623 176.094 0.127 0.000 1.181 249 V CA -0.993 61.405 62.300 0.164 0.000 1.054 249 V CB 1.726 33.641 31.823 0.154 0.000 1.085 249 V HN 0.597 nan 8.190 nan 0.000 0.446 250 I N 1.863 122.492 120.570 0.099 0.000 2.410 250 I HA 0.484 4.686 4.170 0.053 0.000 0.286 250 I C -0.670 175.467 176.117 0.032 0.000 1.009 250 I CA -0.388 60.963 61.300 0.085 0.000 1.111 250 I CB 1.761 39.818 38.000 0.095 0.000 1.262 250 I HN 0.498 nan 8.210 nan 0.000 0.443 251 I N 6.906 127.500 120.570 0.040 0.000 2.325 251 I HA 0.109 4.311 4.170 0.053 0.000 0.291 251 I C 1.148 177.305 176.117 0.066 0.000 1.019 251 I CA -0.232 61.059 61.300 -0.015 0.000 1.302 251 I CB 1.529 39.514 38.000 -0.024 0.000 1.401 251 I HN 0.498 nan 8.210 nan 0.000 0.485 252 V N 2.904 122.821 119.914 0.005 0.000 3.621 252 V HA 0.372 4.524 4.120 0.053 0.000 0.263 252 V C 0.617 176.726 176.094 0.024 0.000 1.272 252 V CA 0.123 62.453 62.300 0.051 0.000 1.080 252 V CB -0.093 31.733 31.823 0.005 0.000 0.816 252 V HN 0.845 nan 8.190 nan 0.000 0.451 253 R N -0.344 120.081 120.500 -0.126 0.000 2.629 253 R HA 0.683 5.055 4.340 0.053 0.000 0.266 253 R C -2.404 173.637 176.300 -0.431 0.000 1.051 253 R CA -0.406 55.522 56.100 -0.286 0.000 0.895 253 R CB 2.734 32.689 30.300 -0.575 0.000 1.246 253 R HN 0.071 nan 8.270 nan 0.000 0.459 254 V N 2.730 122.325 119.914 -0.532 0.000 2.588 254 V HA 0.467 4.619 4.120 0.053 0.000 0.304 254 V C -0.723 175.247 176.094 -0.206 0.000 1.042 254 V CA -0.734 61.319 62.300 -0.412 0.000 0.877 254 V CB 1.878 33.319 31.823 -0.637 0.000 0.996 254 V HN 0.775 nan 8.190 nan 0.000 0.425 255 E N 4.028 124.171 120.200 -0.096 0.000 2.256 255 E HA 0.649 5.031 4.350 0.053 0.000 0.267 255 E C -1.384 175.195 176.600 -0.035 0.000 0.892 255 E CA -0.809 55.561 56.400 -0.051 0.000 0.775 255 E CB 3.191 32.893 29.700 0.004 0.000 1.207 255 E HN 0.516 nan 8.360 nan 0.000 0.420 256 I N 2.810 123.367 120.570 -0.022 0.000 2.382 256 I HA 0.167 4.369 4.170 0.053 0.000 0.285 256 I C -0.323 175.810 176.117 0.027 0.000 1.007 256 I CA -0.478 60.821 61.300 -0.000 0.000 1.142 256 I CB 0.872 38.865 38.000 -0.012 0.000 1.289 256 I HN 0.471 nan 8.210 nan 0.000 0.453 257 N N 5.389 124.120 118.700 0.050 0.000 2.714 257 N HA -0.208 4.563 4.740 0.053 0.000 0.252 257 N C 0.955 176.493 175.510 0.047 0.000 1.014 257 N CA 1.371 54.457 53.050 0.061 0.000 0.735 257 N CB -0.750 37.780 38.487 0.072 0.000 0.924 257 N HN 1.131 nan 8.380 nan 0.000 0.540 258 G N -1.628 107.196 108.800 0.040 0.000 2.205 258 G HA2 -0.333 3.659 3.960 0.053 0.000 0.261 258 G HA3 -0.333 3.659 3.960 0.053 0.000 0.261 258 G C -0.170 174.742 174.900 0.020 0.000 0.980 258 G CA 0.520 45.643 45.100 0.040 0.000 0.632 258 G HN 0.490 nan 8.290 nan 0.000 0.533 259 Q N 1.019 120.825 119.800 0.008 0.000 2.278 259 Q HA 0.319 4.691 4.340 0.053 0.000 0.257 259 Q C -0.624 175.359 176.000 -0.028 0.000 0.928 259 Q CA -0.617 55.182 55.803 -0.007 0.000 0.932 259 Q CB 1.659 30.395 28.738 -0.004 0.000 1.221 259 Q HN 0.362 nan 8.270 nan 0.000 0.434 260 D N 2.273 122.647 120.400 -0.043 0.000 2.458 260 D HA -0.052 4.620 4.640 0.053 0.000 0.243 260 D C 0.704 176.984 176.300 -0.033 0.000 1.146 260 D CA -0.097 53.863 54.000 -0.066 0.000 0.877 260 D CB 1.026 41.781 40.800 -0.076 0.000 1.176 260 D HN 0.347 nan 8.370 nan 0.000 0.461 261 L N 3.791 125.002 121.223 -0.021 0.000 2.465 261 L HA -0.033 4.339 4.340 0.053 0.000 0.224 261 L C 1.290 178.188 176.870 0.046 0.000 1.145 261 L CA 0.972 55.824 54.840 0.021 0.000 0.834 261 L CB -0.550 41.539 42.059 0.050 0.000 0.944 261 L HN 0.592 nan 8.230 nan 0.000 0.451 262 K N -0.933 119.491 120.400 0.041 0.000 3.016 262 K HA -0.253 4.099 4.320 0.053 0.000 0.262 262 K C 0.243 176.847 176.600 0.006 0.000 1.043 262 K CA 0.647 56.944 56.287 0.017 0.000 0.761 262 K CB -1.788 30.707 32.500 -0.009 0.000 1.230 262 K HN 0.378 nan 8.250 nan 0.000 0.485 263 M N 0.369 119.988 119.600 0.032 0.000 2.267 263 M HA 0.108 4.620 4.480 0.053 0.000 0.303 263 M C 0.476 176.652 176.300 -0.206 0.000 1.164 263 M CA -0.616 54.620 55.300 -0.108 0.000 1.060 263 M CB 0.522 33.015 32.600 -0.179 0.000 1.455 263 M HN 0.003 nan 8.290 nan 0.000 0.483 264 D N 0.362 120.614 120.400 -0.247 0.000 2.383 264 D HA 0.060 4.731 4.640 0.053 0.000 0.252 264 D C 0.943 177.001 176.300 -0.404 0.000 1.166 264 D CA -0.500 53.363 54.000 -0.229 0.000 0.879 264 D CB 0.968 41.673 40.800 -0.157 0.000 1.164 264 D HN 0.720 nan 8.370 nan 0.000 0.462 265 c N 3.535 121.967 118.600 -0.280 0.000 2.437 265 c HA 0.064 4.665 4.570 0.053 0.000 0.283 265 c C 2.055 176.029 174.090 -0.193 0.000 1.424 265 c CA -0.137 56.017 56.329 -0.292 0.000 1.782 265 c CB -0.799 41.747 42.510 0.060 0.000 1.833 265 c HN 0.662 nan 8.230 nan 0.000 0.532 266 K N 1.030 121.360 120.400 -0.117 0.000 2.160 266 K HA -0.151 4.201 4.320 0.053 0.000 0.206 266 K C 2.091 178.662 176.600 -0.048 0.000 1.047 266 K CA 1.855 58.138 56.287 -0.007 0.000 0.930 266 K CB -0.164 32.364 32.500 0.045 0.000 0.720 266 K HN 0.598 nan 8.250 nan 0.000 0.450 267 E N -0.113 119.938 120.200 -0.249 0.000 2.268 267 E HA -0.159 4.223 4.350 0.053 0.000 0.195 267 E C 1.699 178.243 176.600 -0.093 0.000 0.995 267 E CA 1.079 57.337 56.400 -0.236 0.000 0.836 267 E CB -0.098 29.396 29.700 -0.344 0.000 0.763 267 E HN 0.454 nan 8.360 nan 0.000 0.491 268 Y N 0.855 121.177 120.300 0.037 0.000 2.457 268 Y HA 0.021 4.604 4.550 0.055 0.000 0.292 268 Y C 1.214 177.142 175.900 0.048 0.000 1.125 268 Y CA 0.483 58.600 58.100 0.028 0.000 1.254 268 Y CB -0.034 38.425 38.460 -0.001 0.000 1.012 268 Y HN 0.027 nan 8.280 nan 0.000 0.555 269 N N -0.952 117.861 118.700 0.188 0.000 2.541 269 N HA 0.000 4.772 4.740 0.053 0.000 0.297 269 N C -1.213 174.381 175.510 0.140 0.000 1.503 269 N CA -0.111 53.033 53.050 0.158 0.000 0.919 269 N CB 0.232 38.823 38.487 0.174 0.000 1.305 269 N HN 0.166 nan 8.380 nan 0.000 0.501 270 Y N 2.855 123.105 120.300 -0.082 0.000 2.385 270 Y HA 0.161 4.742 4.550 0.053 0.000 0.341 270 Y C 0.572 176.334 175.900 -0.231 0.000 0.965 270 Y CA -1.086 56.840 58.100 -0.291 0.000 1.180 270 Y CB 0.561 38.850 38.460 -0.285 0.000 1.139 270 Y HN 0.060 nan 8.280 nan 0.000 0.502 271 D N 4.824 124.815 120.400 -0.680 0.000 2.388 271 D HA 0.114 4.786 4.640 0.053 0.000 0.221 271 D C -0.616 175.659 176.300 -0.041 0.000 1.133 271 D CA -0.076 53.580 54.000 -0.575 0.000 0.831 271 D CB 0.126 40.598 40.800 -0.546 0.000 0.962 271 D HN 0.641 nan 8.370 nan 0.000 0.502 272 K N -1.980 118.402 120.400 -0.029 0.000 2.703 272 K HA 0.406 4.758 4.320 0.053 0.000 0.285 272 K C -1.803 174.794 176.600 -0.005 0.000 1.014 272 K CA -0.762 55.566 56.287 0.068 0.000 0.858 272 K CB 0.794 33.349 32.500 0.093 0.000 1.467 272 K HN -0.180 nan 8.250 nan 0.000 0.383 273 S N 1.413 117.135 115.700 0.036 0.000 2.519 273 S HA 0.623 5.125 4.470 0.053 0.000 0.309 273 S C -0.412 174.196 174.600 0.013 0.000 1.100 273 S CA -0.849 57.361 58.200 0.017 0.000 1.059 273 S CB 0.441 63.677 63.200 0.060 0.000 1.008 273 S HN 0.548 nan 8.310 nan 0.000 0.478 274 I N 0.035 120.584 120.570 -0.034 0.000 2.846 274 I HA 0.820 5.022 4.170 0.053 0.000 0.307 274 I C -1.045 175.131 176.117 0.098 0.000 1.053 274 I CA -1.144 60.163 61.300 0.012 0.000 1.050 274 I CB 1.702 39.603 38.000 -0.165 0.000 1.239 274 I HN 0.249 nan 8.210 nan 0.000 0.439 275 V N 3.085 123.126 119.914 0.212 0.000 2.394 275 V HA 0.444 4.595 4.120 0.053 0.000 0.282 275 V C -0.914 175.332 176.094 0.254 0.000 1.031 275 V CA 0.018 62.457 62.300 0.233 0.000 0.881 275 V CB 1.074 33.048 31.823 0.252 0.000 0.982 275 V HN 0.803 nan 8.190 nan 0.000 0.451 276 D N 2.699 123.203 120.400 0.174 0.000 2.386 276 D HA 0.203 4.875 4.640 0.053 0.000 0.247 276 D C 0.969 177.320 176.300 0.085 0.000 1.336 276 D CA -0.084 53.998 54.000 0.135 0.000 0.976 276 D CB 1.878 42.737 40.800 0.098 0.000 1.257 276 D HN 0.465 nan 8.370 nan 0.000 0.570 277 S N 1.321 117.050 115.700 0.049 0.000 2.507 277 S HA 0.005 4.507 4.470 0.053 0.000 0.235 277 S C 1.776 176.380 174.600 0.006 0.000 0.988 277 S CA 0.681 58.881 58.200 -0.001 0.000 0.944 277 S CB 0.060 63.217 63.200 -0.072 0.000 0.762 277 S HN 0.416 nan 8.310 nan 0.000 0.526 278 G N 0.113 108.913 108.800 0.000 0.000 2.880 278 G HA2 0.264 4.256 3.960 0.053 0.000 0.209 278 G HA3 0.264 4.256 3.960 0.053 0.000 0.209 278 G C 0.176 175.075 174.900 -0.003 0.000 1.157 278 G CA 0.056 45.137 45.100 -0.032 0.000 0.779 278 G HN 0.477 nan 8.290 nan 0.000 0.539 279 T N 0.066 114.638 114.554 0.031 0.000 2.807 279 T HA 0.374 4.756 4.350 0.053 0.000 0.279 279 T C 1.306 176.037 174.700 0.052 0.000 0.993 279 T CA -0.377 61.744 62.100 0.035 0.000 0.970 279 T CB 1.925 70.811 68.868 0.031 0.000 0.950 279 T HN -0.036 nan 8.240 nan 0.000 0.441 280 T N 3.245 117.831 114.554 0.052 0.000 2.777 280 T HA -0.029 4.353 4.350 0.053 0.000 0.266 280 T C 1.095 175.828 174.700 0.055 0.000 1.040 280 T CA 1.094 63.234 62.100 0.067 0.000 1.141 280 T CB -0.055 68.848 68.868 0.058 0.000 0.868 280 T HN 0.397 nan 8.240 nan 0.000 0.444 281 N N 0.656 119.371 118.700 0.025 0.000 2.448 281 N HA 0.466 5.237 4.740 0.053 0.000 0.274 281 N C -0.898 174.615 175.510 0.005 0.000 1.239 281 N CA -0.829 52.221 53.050 0.000 0.000 0.982 281 N CB 0.388 38.851 38.487 -0.039 0.000 1.199 281 N HN 0.074 nan 8.380 nan 0.000 0.576 282 L N 0.691 121.905 121.223 -0.015 0.000 2.265 282 L HA 0.416 4.788 4.340 0.053 0.000 0.289 282 L C -0.491 176.365 176.870 -0.024 0.000 1.033 282 L CA -0.140 54.694 54.840 -0.010 0.000 0.814 282 L CB 0.083 42.131 42.059 -0.018 0.000 1.203 282 L HN 0.350 nan 8.230 nan 0.000 0.423 283 R N 5.951 126.440 120.500 -0.018 0.000 2.445 283 R HA 0.736 5.108 4.340 0.053 0.000 0.308 283 R C -1.291 175.009 176.300 0.000 0.000 0.961 283 R CA -0.761 55.319 56.100 -0.032 0.000 0.862 283 R CB 1.621 31.890 30.300 -0.052 0.000 1.144 283 R HN 0.621 nan 8.270 nan 0.000 0.447 284 L N 3.345 124.590 121.223 0.036 0.000 2.370 284 L HA 0.522 4.894 4.340 0.053 0.000 0.266 284 L C -2.367 174.558 176.870 0.092 0.000 1.002 284 L CA -2.761 52.136 54.840 0.096 0.000 0.818 284 L CB 2.444 44.618 42.059 0.191 0.000 1.325 284 L HN 0.292 nan 8.230 nan 0.000 0.418 285 P HA -0.007 nan 4.420 nan 0.000 0.265 285 P C 0.341 177.738 177.300 0.161 0.000 1.193 285 P CA -0.096 63.078 63.100 0.124 0.000 0.765 285 P CB 0.672 32.484 31.700 0.186 0.000 0.823 286 K N 4.110 124.590 120.400 0.132 0.000 2.091 286 K HA -0.338 4.013 4.320 0.053 0.000 0.225 286 K C 1.484 178.190 176.600 0.177 0.000 1.028 286 K CA 2.373 58.755 56.287 0.159 0.000 0.965 286 K CB -0.257 32.305 32.500 0.103 0.000 0.786 286 K HN 0.301 nan 8.250 nan 0.000 0.459 287 K N -0.203 120.258 120.400 0.102 0.000 2.057 287 K HA -0.112 4.240 4.320 0.053 0.000 0.207 287 K C 2.083 178.730 176.600 0.078 0.000 1.049 287 K CA 1.656 57.975 56.287 0.053 0.000 0.931 287 K CB 0.018 32.503 32.500 -0.025 0.000 0.714 287 K HN 0.102 nan 8.250 nan 0.000 0.440 288 V N 0.685 120.672 119.914 0.122 0.000 2.488 288 V HA -0.185 3.967 4.120 0.053 0.000 0.246 288 V C 1.873 178.054 176.094 0.144 0.000 1.046 288 V CA 1.266 63.658 62.300 0.153 0.000 1.053 288 V CB -0.479 31.481 31.823 0.228 0.000 0.679 288 V HN 0.227 nan 8.190 nan 0.000 0.458 289 F N 1.560 121.539 119.950 0.047 0.000 2.161 289 F HA -0.185 4.374 4.527 0.053 0.000 0.300 289 F C 2.277 178.104 175.800 0.045 0.000 1.089 289 F CA 2.084 60.111 58.000 0.044 0.000 1.282 289 F CB -0.109 38.918 39.000 0.045 0.000 1.010 289 F HN 0.212 nan 8.300 nan 0.000 0.485 290 E N 0.011 120.195 120.200 -0.026 0.000 2.072 290 E HA -0.105 4.277 4.350 0.053 0.000 0.190 290 E C 2.360 178.867 176.600 -0.155 0.000 0.982 290 E CA 0.853 57.174 56.400 -0.131 0.000 0.803 290 E CB -0.384 29.328 29.700 0.020 0.000 0.755 290 E HN 0.469 nan 8.360 nan 0.000 0.453 291 A N 1.274 124.048 122.820 -0.078 0.000 1.969 291 A HA -0.065 4.287 4.320 0.053 0.000 0.218 291 A C 2.297 179.813 177.584 -0.113 0.000 1.169 291 A CA 1.527 53.520 52.037 -0.074 0.000 0.635 291 A CB -0.410 18.579 19.000 -0.017 0.000 0.810 291 A HN 0.282 nan 8.150 nan 0.000 0.445 292 A N -0.723 122.012 122.820 -0.142 0.000 1.930 292 A HA 0.116 4.468 4.320 0.053 0.000 0.215 292 A C 2.173 179.637 177.584 -0.200 0.000 1.176 292 A CA 1.486 53.438 52.037 -0.141 0.000 0.632 292 A CB -0.675 18.254 19.000 -0.118 0.000 0.819 292 A HN 0.319 nan 8.150 nan 0.000 0.445 293 V N 0.353 120.056 119.914 -0.351 0.000 2.358 293 V HA -0.232 3.920 4.120 0.053 0.000 0.246 293 V C 2.488 178.321 176.094 -0.436 0.000 1.047 293 V CA 2.205 64.260 62.300 -0.409 0.000 1.035 293 V CB -0.622 30.843 31.823 -0.598 0.000 0.658 293 V HN 0.653 nan 8.190 nan 0.000 0.452 294 K N 0.097 120.294 120.400 -0.337 0.000 2.113 294 K HA -0.218 4.134 4.320 0.053 0.000 0.208 294 K C 2.271 178.739 176.600 -0.220 0.000 1.047 294 K CA 2.028 58.152 56.287 -0.271 0.000 0.928 294 K CB -0.149 32.242 32.500 -0.182 0.000 0.716 294 K HN 0.472 nan 8.250 nan 0.000 0.446 295 S N 0.683 116.283 115.700 -0.166 0.000 2.377 295 S HA -0.008 4.494 4.470 0.053 0.000 0.223 295 S C 1.861 176.408 174.600 -0.087 0.000 1.030 295 S CA 1.011 59.149 58.200 -0.103 0.000 0.970 295 S CB -0.107 63.057 63.200 -0.061 0.000 0.830 295 S HN 0.282 nan 8.310 nan 0.000 0.473 296 I N 1.254 121.768 120.570 -0.093 0.000 2.439 296 I HA -0.130 4.072 4.170 0.053 0.000 0.251 296 I C 2.417 178.480 176.117 -0.090 0.000 1.139 296 I CA 0.947 62.268 61.300 0.036 0.000 1.438 296 I CB -0.261 37.857 38.000 0.198 0.000 1.085 296 I HN 0.184 nan 8.210 nan 0.000 0.427 297 K N 1.578 121.715 120.400 -0.438 0.000 1.991 297 K HA -0.187 4.165 4.320 0.053 0.000 0.212 297 K C 2.231 178.709 176.600 -0.204 0.000 1.049 297 K CA 1.863 57.783 56.287 -0.612 0.000 0.932 297 K CB -0.251 31.749 32.500 -0.833 0.000 0.717 297 K HN 0.288 nan 8.250 nan 0.000 0.441 298 A N 0.364 123.090 122.820 -0.157 0.000 2.019 298 A HA -0.078 4.274 4.320 0.053 0.000 0.219 298 A C 2.197 179.764 177.584 -0.029 0.000 1.164 298 A CA 1.834 53.827 52.037 -0.073 0.000 0.644 298 A CB -0.695 18.262 19.000 -0.072 0.000 0.805 298 A HN 0.458 nan 8.150 nan 0.000 0.449 299 A N -0.069 122.740 122.820 -0.020 0.000 2.014 299 A HA 0.064 4.416 4.320 0.053 0.000 0.218 299 A C 2.052 179.615 177.584 -0.035 0.000 1.163 299 A CA 1.725 53.760 52.037 -0.004 0.000 0.652 299 A CB -0.451 18.569 19.000 0.032 0.000 0.808 299 A HN 0.995 nan 8.150 nan 0.000 0.449 300 S N -0.446 115.238 115.700 -0.028 0.000 2.601 300 S HA 0.109 4.611 4.470 0.053 0.000 0.244 300 S C 1.328 176.037 174.600 0.181 0.000 1.001 300 S CA 0.563 58.733 58.200 -0.050 0.000 0.984 300 S CB -0.332 62.683 63.200 -0.308 0.000 0.842 300 S HN 0.691 nan 8.310 nan 0.000 0.474 301 S N 1.316 117.091 115.700 0.124 0.000 2.419 301 S HA -0.183 4.319 4.470 0.053 0.000 0.235 301 S C 1.726 176.387 174.600 0.101 0.000 1.019 301 S CA 1.643 59.928 58.200 0.142 0.000 0.982 301 S CB -1.581 61.658 63.200 0.065 0.000 0.789 301 S HN 0.478 nan 8.310 nan 0.000 0.490 302 T N 1.985 116.571 114.554 0.053 0.000 2.795 302 T HA -0.135 4.247 4.350 0.053 0.000 0.266 302 T C 0.734 175.443 174.700 0.016 0.000 1.056 302 T CA 1.615 63.728 62.100 0.021 0.000 1.141 302 T CB -0.287 68.576 68.868 -0.009 0.000 0.840 302 T HN 0.667 nan 8.240 nan 0.000 0.493 303 E N 0.116 120.340 120.200 0.040 0.000 2.355 303 E HA 0.414 4.796 4.350 0.053 0.000 0.261 303 E C -0.786 175.644 176.600 -0.283 0.000 0.943 303 E CA -0.793 55.538 56.400 -0.116 0.000 0.806 303 E CB 1.477 31.090 29.700 -0.145 0.000 1.286 303 E HN 0.228 nan 8.360 nan 0.000 0.424 304 K N 1.233 121.305 120.400 -0.547 0.000 2.293 304 K HA 0.513 4.865 4.320 0.053 0.000 0.267 304 K C -1.101 175.067 176.600 -0.720 0.000 1.010 304 K CA -0.293 55.742 56.287 -0.420 0.000 0.875 304 K CB 0.652 32.998 32.500 -0.258 0.000 1.106 304 K HN 0.231 nan 8.250 nan 0.000 0.450 305 F N 2.677 122.627 119.950 -0.000 0.000 2.557 305 F HA 0.301 4.859 4.527 0.051 0.000 0.316 305 F C -2.105 173.722 175.800 0.045 0.000 1.141 305 F CA -2.460 55.485 58.000 -0.093 0.000 0.922 305 F CB 1.450 40.436 39.000 -0.024 0.000 1.194 305 F HN 0.391 nan 8.300 nan 0.000 0.443 306 P HA 0.132 nan 4.420 nan 0.000 0.271 306 P C 0.050 177.533 177.300 0.305 0.000 1.220 306 P CA -0.181 63.031 63.100 0.186 0.000 0.768 306 P CB 0.991 32.755 31.700 0.106 0.000 0.848 307 D N 1.063 121.670 120.400 0.345 0.000 2.363 307 D HA -0.041 4.631 4.640 0.053 0.000 0.226 307 D C 1.718 178.240 176.300 0.371 0.000 1.020 307 D CA 0.322 54.622 54.000 0.501 0.000 0.892 307 D CB -0.500 40.557 40.800 0.428 0.000 0.900 307 D HN 0.417 nan 8.370 nan 0.000 0.531 308 G N -0.374 108.577 108.800 0.252 0.000 2.598 308 G HA2 -0.190 3.802 3.960 0.053 0.000 0.215 308 G HA3 -0.190 3.802 3.960 0.053 0.000 0.215 308 G C 1.045 176.052 174.900 0.178 0.000 1.131 308 G CA 0.330 45.546 45.100 0.193 0.000 0.785 308 G HN 0.378 nan 8.290 nan 0.000 0.539 309 F N 0.530 120.483 119.950 0.004 0.000 2.084 309 F HA -0.004 4.554 4.527 0.052 0.000 0.296 309 F C 2.160 177.864 175.800 -0.161 0.000 1.111 309 F CA 1.047 58.958 58.000 -0.147 0.000 1.224 309 F CB -0.367 38.439 39.000 -0.324 0.000 0.991 309 F HN 0.203 nan 8.300 nan 0.000 0.471 310 W N 0.798 122.004 121.300 -0.156 0.000 2.389 310 W HA -0.116 4.575 4.660 0.052 0.000 0.267 310 W C 1.680 178.311 176.519 0.188 0.000 1.219 310 W CA 0.667 57.862 57.345 -0.250 0.000 1.189 310 W CB -0.586 28.782 29.460 -0.153 0.000 1.129 310 W HN 0.069 nan 8.180 nan 0.000 0.581 311 L N -0.085 121.306 121.223 0.280 0.000 2.640 311 L HA 0.347 4.719 4.340 0.053 0.000 0.230 311 L C 1.823 178.781 176.870 0.146 0.000 1.123 311 L CA 0.561 55.552 54.840 0.252 0.000 0.900 311 L CB -0.479 41.699 42.059 0.197 0.000 1.146 311 L HN 0.203 nan 8.230 nan 0.000 0.484 312 G N 0.256 109.114 108.800 0.096 0.000 2.157 312 G HA2 -0.285 3.707 3.960 0.053 0.000 0.248 312 G HA3 -0.285 3.707 3.960 0.053 0.000 0.248 312 G C 0.706 175.642 174.900 0.060 0.000 0.979 312 G CA 0.476 45.607 45.100 0.052 0.000 0.650 312 G HN 0.454 nan 8.290 nan 0.000 0.529 313 E N -0.298 119.949 120.200 0.078 0.000 2.318 313 E HA 0.133 4.515 4.350 0.053 0.000 0.193 313 E C 1.231 177.885 176.600 0.089 0.000 0.998 313 E CA 0.984 57.433 56.400 0.081 0.000 0.859 313 E CB 0.128 29.880 29.700 0.087 0.000 0.812 313 E HN 0.806 nan 8.360 nan 0.000 0.492 314 Q N -0.401 119.471 119.800 0.121 0.000 2.615 314 Q HA 0.511 4.883 4.340 0.053 0.000 0.298 314 Q C -0.815 175.299 176.000 0.190 0.000 1.023 314 Q CA -0.709 55.167 55.803 0.122 0.000 0.768 314 Q CB 1.708 30.508 28.738 0.102 0.000 1.500 314 Q HN -0.067 nan 8.270 nan 0.000 0.441 315 L N 0.487 121.782 121.223 0.121 0.000 2.416 315 L HA 0.805 5.177 4.340 0.053 0.000 0.263 315 L C -0.257 176.605 176.870 -0.014 0.000 1.065 315 L CA -1.289 53.627 54.840 0.125 0.000 0.798 315 L CB 1.311 43.392 42.059 0.037 0.000 1.267 315 L HN 0.518 nan 8.230 nan 0.000 0.467 316 V N -2.544 117.294 119.914 -0.127 0.000 2.735 316 V HA 0.702 4.854 4.120 0.053 0.000 0.310 316 V C -0.598 175.223 176.094 -0.455 0.000 1.061 316 V CA -0.742 61.283 62.300 -0.458 0.000 0.913 316 V CB 1.329 32.713 31.823 -0.732 0.000 1.005 316 V HN 0.853 nan 8.190 nan 0.000 0.428 317 c N 2.766 120.967 118.600 -0.665 0.000 3.044 317 c HA 0.846 5.448 4.570 0.053 0.000 0.315 317 c C -1.049 172.644 174.090 -0.662 0.000 1.320 317 c CA -0.414 55.643 56.329 -0.454 0.000 1.582 317 c CB 1.999 44.359 42.510 -0.251 0.000 2.039 317 c HN 0.995 nan 8.230 nan 0.000 0.466 318 W N 0.838 122.122 121.300 -0.028 0.000 3.256 318 W HA 0.350 5.046 4.660 0.060 0.000 0.324 318 W C -0.505 176.002 176.519 -0.020 0.000 1.196 318 W CA -0.411 56.918 57.345 -0.027 0.000 1.206 318 W CB 1.244 30.695 29.460 -0.015 0.000 1.385 318 W HN 0.763 nan 8.180 nan 0.000 0.522 319 Q N 2.204 122.126 119.800 0.204 0.000 2.320 319 Q HA 0.235 4.607 4.340 0.053 0.000 0.311 319 Q C 0.498 176.581 176.000 0.138 0.000 1.083 319 Q CA 0.339 56.215 55.803 0.122 0.000 1.001 319 Q CB 0.693 29.486 28.738 0.093 0.000 1.074 319 Q HN 0.442 nan 8.270 nan 0.000 0.379 320 A N 3.812 126.693 122.820 0.102 0.000 2.598 320 A HA 0.266 4.617 4.320 0.053 0.000 0.239 320 A C 1.298 178.946 177.584 0.108 0.000 1.032 320 A CA 0.887 52.987 52.037 0.104 0.000 0.760 320 A CB -0.567 18.474 19.000 0.068 0.000 0.946 320 A HN 1.463 nan 8.150 nan 0.000 0.512 321 G N 1.273 110.153 108.800 0.132 0.000 2.175 321 G HA2 -0.226 3.766 3.960 0.053 0.000 0.244 321 G HA3 -0.226 3.766 3.960 0.053 0.000 0.244 321 G C 0.784 175.738 174.900 0.091 0.000 0.982 321 G CA 1.152 46.323 45.100 0.118 0.000 0.641 321 G HN 2.184 nan 8.290 nan 0.000 0.527 322 T N -1.529 113.065 114.554 0.067 0.000 3.044 322 T HA 0.396 4.778 4.350 0.053 0.000 0.260 322 T C 0.873 175.442 174.700 -0.218 0.000 1.019 322 T CA 0.926 63.017 62.100 -0.015 0.000 0.921 322 T CB 0.341 69.229 68.868 0.033 0.000 1.053 322 T HN 0.455 nan 8.240 nan 0.000 0.533 323 T N 5.727 120.113 114.554 -0.281 0.000 2.849 323 T HA 0.158 4.540 4.350 0.053 0.000 0.289 323 T C -2.373 171.740 174.700 -0.977 0.000 1.010 323 T CA -0.420 61.146 62.100 -0.890 0.000 1.161 323 T CB 0.420 68.715 68.868 -0.954 0.000 0.989 323 T HN 0.231 nan 8.240 nan 0.000 0.523 324 P HA 0.196 nan 4.420 nan 0.000 0.225 324 P C 0.069 177.174 177.300 -0.324 0.000 1.830 324 P CA -0.489 62.280 63.100 -0.553 0.000 1.051 324 P CB -0.206 31.200 31.700 -0.489 0.000 1.929 325 W N 2.095 123.345 121.300 -0.083 0.000 2.338 325 W HA -0.234 4.461 4.660 0.059 0.000 0.304 325 W C 2.273 178.867 176.519 0.126 0.000 1.212 325 W CA 1.140 58.506 57.345 0.034 0.000 1.264 325 W CB -0.971 28.474 29.460 -0.026 0.000 1.142 325 W HN 0.275 nan 8.180 nan 0.000 0.512 326 N N 2.186 121.096 118.700 0.351 0.000 2.334 326 N HA -0.210 4.562 4.740 0.053 0.000 0.187 326 N C 1.232 176.847 175.510 0.176 0.000 1.016 326 N CA 2.058 55.309 53.050 0.335 0.000 0.879 326 N CB -1.147 37.479 38.487 0.230 0.000 0.965 326 N HN 0.469 nan 8.380 nan 0.000 0.438 327 I N -4.901 115.673 120.570 0.006 0.000 3.883 327 I HA 0.330 4.532 4.170 0.053 0.000 0.326 327 I C -0.510 175.445 176.117 -0.269 0.000 1.283 327 I CA -0.555 60.655 61.300 -0.150 0.000 1.161 327 I CB -0.278 37.554 38.000 -0.280 0.000 1.012 327 I HN -0.286 nan 8.210 nan 0.000 0.421 328 F N 4.573 124.638 119.950 0.192 0.000 2.411 328 F HA 0.532 5.089 4.527 0.050 0.000 0.355 328 F C -2.054 173.911 175.800 0.276 0.000 1.117 328 F CA -2.902 55.257 58.000 0.265 0.000 1.139 328 F CB 0.358 39.507 39.000 0.249 0.000 1.120 328 F HN -0.100 nan 8.300 nan 0.000 0.493 329 P HA 0.126 nan 4.420 nan 0.000 0.272 329 P C -0.577 176.930 177.300 0.345 0.000 1.223 329 P CA -0.299 62.981 63.100 0.300 0.000 0.784 329 P CB 0.986 32.814 31.700 0.214 0.000 0.923 330 V N 0.492 120.530 119.914 0.207 0.000 2.686 330 V HA 0.368 4.520 4.120 0.053 0.000 0.295 330 V C 0.169 176.334 176.094 0.119 0.000 1.055 330 V CA -0.259 62.142 62.300 0.168 0.000 1.050 330 V CB -0.016 31.849 31.823 0.070 0.000 0.984 330 V HN 0.264 nan 8.190 nan 0.000 0.482 331 I N 3.302 123.929 120.570 0.096 0.000 2.404 331 I HA 0.449 4.651 4.170 0.053 0.000 0.293 331 I C 0.012 176.112 176.117 -0.029 0.000 0.992 331 I CA -0.263 61.039 61.300 0.004 0.000 1.149 331 I CB 1.853 39.819 38.000 -0.056 0.000 1.315 331 I HN 0.674 nan 8.210 nan 0.000 0.446 332 S N 6.895 122.555 115.700 -0.067 0.000 2.456 332 S HA 0.567 5.069 4.470 0.053 0.000 0.316 332 S C -0.308 174.191 174.600 -0.167 0.000 1.089 332 S CA -0.602 57.511 58.200 -0.144 0.000 1.101 332 S CB 1.069 64.194 63.200 -0.125 0.000 0.995 332 S HN 0.347 nan 8.310 nan 0.000 0.468 333 L N 4.027 125.085 121.223 -0.275 0.000 2.264 333 L HA 0.460 4.832 4.340 0.053 0.000 0.289 333 L C -1.132 175.459 176.870 -0.464 0.000 1.044 333 L CA -0.697 53.956 54.840 -0.311 0.000 0.807 333 L CB 0.376 42.238 42.059 -0.329 0.000 1.192 333 L HN 0.589 nan 8.230 nan 0.000 0.425 334 Y N 4.013 124.013 120.300 -0.500 0.000 2.341 334 Y HA 0.489 5.071 4.550 0.055 0.000 0.340 334 Y C 0.139 175.707 175.900 -0.554 0.000 0.997 334 Y CA -0.385 57.371 58.100 -0.573 0.000 1.149 334 Y CB 1.193 39.363 38.460 -0.482 0.000 1.171 334 Y HN 0.375 nan 8.280 nan 0.000 0.494 335 L N 3.973 124.763 121.223 -0.722 0.000 2.334 335 L HA 0.492 4.864 4.340 0.053 0.000 0.272 335 L C 0.130 176.754 176.870 -0.409 0.000 1.020 335 L CA -1.073 53.396 54.840 -0.619 0.000 0.812 335 L CB 1.620 43.160 42.059 -0.866 0.000 1.264 335 L HN 0.594 nan 8.230 nan 0.000 0.439 336 M N 1.314 120.842 119.600 -0.120 0.000 2.252 336 M HA 0.147 4.659 4.480 0.053 0.000 0.348 336 M C 0.614 177.015 176.300 0.168 0.000 1.334 336 M CA 0.372 55.694 55.300 0.037 0.000 1.071 336 M CB 0.724 33.370 32.600 0.077 0.000 1.763 336 M HN 0.771 nan 8.290 nan 0.000 0.452 337 G N 3.200 112.148 108.800 0.246 0.000 2.630 337 G HA2 0.223 4.215 3.960 0.053 0.000 0.223 337 G HA3 0.223 4.215 3.960 0.053 0.000 0.223 337 G C 0.017 175.094 174.900 0.296 0.000 1.434 337 G CA -0.243 45.104 45.100 0.412 0.000 1.057 337 G HN 0.859 nan 8.290 nan 0.000 0.570 338 E N -1.651 118.712 120.200 0.271 0.000 2.511 338 E HA 0.191 4.573 4.350 0.053 0.000 0.209 338 E C 0.423 177.104 176.600 0.135 0.000 0.986 338 E CA -0.093 56.416 56.400 0.181 0.000 0.974 338 E CB 1.178 30.969 29.700 0.152 0.000 1.030 338 E HN 0.297 nan 8.360 nan 0.000 0.490 339 V N -1.769 118.235 119.914 0.149 0.000 3.046 339 V HA 0.459 4.611 4.120 0.053 0.000 0.316 339 V C 0.163 176.322 176.094 0.110 0.000 1.104 339 V CA -0.956 61.411 62.300 0.112 0.000 1.006 339 V CB 1.659 33.544 31.823 0.103 0.000 1.058 339 V HN -0.176 nan 8.190 nan 0.000 0.440 340 T N 3.188 117.792 114.554 0.083 0.000 2.905 340 T HA 0.122 4.504 4.350 0.053 0.000 0.299 340 T C 0.771 175.521 174.700 0.083 0.000 1.024 340 T CA 1.710 63.854 62.100 0.073 0.000 1.151 340 T CB -0.901 68.001 68.868 0.055 0.000 0.987 340 T HN 1.107 nan 8.240 nan 0.000 0.535 341 N N 0.751 119.499 118.700 0.080 0.000 2.714 341 N HA -0.177 4.595 4.740 0.053 0.000 0.250 341 N C -0.229 175.346 175.510 0.109 0.000 1.117 341 N CA 0.322 53.421 53.050 0.081 0.000 0.719 341 N CB -0.347 38.179 38.487 0.065 0.000 1.081 341 N HN 0.571 nan 8.380 nan 0.000 0.557 342 Q N 1.182 121.064 119.800 0.136 0.000 2.356 342 Q HA 0.586 4.958 4.340 0.053 0.000 0.270 342 Q C -0.900 175.229 176.000 0.216 0.000 1.058 342 Q CA -0.244 55.670 55.803 0.185 0.000 0.802 342 Q CB 2.090 30.951 28.738 0.205 0.000 1.303 342 Q HN 0.260 nan 8.270 nan 0.000 0.444 343 S N 2.483 118.332 115.700 0.247 0.000 2.851 343 S HA 0.918 5.419 4.470 0.053 0.000 0.313 343 S C -0.769 174.010 174.600 0.298 0.000 1.163 343 S CA -0.603 57.724 58.200 0.212 0.000 0.850 343 S CB 1.426 64.678 63.200 0.087 0.000 1.245 343 S HN 0.650 nan 8.310 nan 0.000 0.558 344 F N -1.401 118.520 119.950 -0.049 0.000 2.713 344 F HA 0.822 5.379 4.527 0.051 0.000 0.311 344 F C -0.978 174.487 175.800 -0.558 0.000 1.141 344 F CA -1.221 56.606 58.000 -0.289 0.000 0.939 344 F CB 1.191 39.841 39.000 -0.584 0.000 1.325 344 F HN 0.969 nan 8.300 nan 0.000 0.453 345 R N 2.483 122.606 120.500 -0.629 0.000 2.832 345 R HA 0.901 5.273 4.340 0.053 0.000 0.271 345 R C -1.370 174.626 176.300 -0.506 0.000 0.996 345 R CA -0.926 54.620 56.100 -0.923 0.000 0.977 345 R CB 2.592 31.965 30.300 -1.544 0.000 1.168 345 R HN 1.010 nan 8.270 nan 0.000 0.482 346 I N -1.151 119.073 120.570 -0.576 0.000 2.545 346 I HA 0.514 4.716 4.170 0.053 0.000 0.292 346 I C -1.189 174.775 176.117 -0.253 0.000 1.040 346 I CA -0.772 60.247 61.300 -0.468 0.000 1.068 346 I CB 2.712 40.150 38.000 -0.936 0.000 1.251 346 I HN 0.511 nan 8.210 nan 0.000 0.424 347 T N 7.230 121.791 114.554 0.011 0.000 2.812 347 T HA 0.593 4.975 4.350 0.053 0.000 0.282 347 T C -0.186 174.627 174.700 0.188 0.000 0.990 347 T CA -0.428 61.693 62.100 0.036 0.000 0.960 347 T CB 1.387 70.251 68.868 -0.007 0.000 0.948 347 T HN 0.642 nan 8.240 nan 0.000 0.438 348 I N 1.305 121.963 120.570 0.148 0.000 2.498 348 I HA 0.652 4.853 4.170 0.053 0.000 0.301 348 I C -0.543 175.648 176.117 0.124 0.000 0.984 348 I CA -1.113 60.275 61.300 0.147 0.000 1.204 348 I CB 0.950 39.066 38.000 0.194 0.000 1.362 348 I HN 0.410 nan 8.210 nan 0.000 0.471 349 L N 5.472 126.710 121.223 0.024 0.000 2.421 349 L HA 0.400 4.772 4.340 0.053 0.000 0.263 349 L C -1.238 175.581 176.870 -0.085 0.000 1.122 349 L CA -1.647 53.165 54.840 -0.048 0.000 0.804 349 L CB 0.891 42.822 42.059 -0.213 0.000 1.150 349 L HN 0.506 nan 8.230 nan 0.000 0.457 350 P HA -0.152 nan 4.420 nan 0.000 0.220 350 P C 0.884 177.843 177.300 -0.568 0.000 1.148 350 P CA 1.045 63.722 63.100 -0.705 0.000 0.803 350 P CB 0.277 31.924 31.700 -0.088 0.000 0.782 351 Q N -0.072 119.394 119.800 -0.556 0.000 2.368 351 Q HA -0.152 4.219 4.340 0.053 0.000 0.210 351 Q C 2.242 178.073 176.000 -0.282 0.000 0.982 351 Q CA 1.460 56.885 55.803 -0.631 0.000 0.884 351 Q CB -0.652 27.605 28.738 -0.802 0.000 0.933 351 Q HN 0.478 nan 8.270 nan 0.000 0.460 352 Q N -1.543 118.127 119.800 -0.217 0.000 2.302 352 Q HA -0.048 4.324 4.340 0.053 0.000 0.202 352 Q C 0.902 176.935 176.000 0.054 0.000 0.936 352 Q CA 0.887 56.660 55.803 -0.049 0.000 0.886 352 Q CB 0.254 28.994 28.738 0.003 0.000 0.986 352 Q HN 0.701 nan 8.270 nan 0.000 0.487 353 Y N -2.131 118.191 120.300 0.036 0.000 2.458 353 Y HA 0.402 4.985 4.550 0.054 0.000 0.256 353 Y C 0.218 176.151 175.900 0.055 0.000 1.159 353 Y CA -0.380 57.732 58.100 0.019 0.000 1.261 353 Y CB 0.311 38.769 38.460 -0.003 0.000 1.119 353 Y HN -0.181 nan 8.280 nan 0.000 0.524 354 L N 3.684 124.867 121.223 -0.066 0.000 2.297 354 L HA 0.455 4.827 4.340 0.053 0.000 0.277 354 L C -0.415 176.606 176.870 0.251 0.000 1.040 354 L CA -0.377 54.513 54.840 0.083 0.000 0.867 354 L CB 0.825 42.794 42.059 -0.150 0.000 1.244 354 L HN 0.161 nan 8.230 nan 0.000 0.433 355 R N 4.317 124.986 120.500 0.281 0.000 2.254 355 R HA 0.321 4.693 4.340 0.053 0.000 0.318 355 R C -2.309 174.197 176.300 0.343 0.000 1.031 355 R CA -1.777 54.489 56.100 0.277 0.000 0.905 355 R CB 0.834 31.234 30.300 0.166 0.000 1.050 355 R HN 0.265 nan 8.270 nan 0.000 0.456 356 P HA -0.008 nan 4.420 nan 0.000 0.267 356 P C -0.553 176.761 177.300 0.024 0.000 1.205 356 P CA 0.040 63.202 63.100 0.102 0.000 0.765 356 P CB 0.831 32.606 31.700 0.126 0.000 0.828 357 V N 3.669 123.548 119.914 -0.058 0.000 2.417 357 V HA 0.217 4.369 4.120 0.053 0.000 0.291 357 V C 0.758 176.816 176.094 -0.061 0.000 1.024 357 V CA -0.535 61.748 62.300 -0.028 0.000 0.861 357 V CB 1.260 33.083 31.823 0.001 0.000 0.985 357 V HN 0.517 nan 8.190 nan 0.000 0.436 364 Q N 1.830 121.625 119.800 -0.008 0.000 2.404 364 Q HA 0.402 4.774 4.340 0.053 0.000 0.368 364 Q C -1.262 174.743 176.000 0.009 0.000 0.939 364 Q CA -0.138 55.666 55.803 0.003 0.000 1.099 364 Q CB 0.563 29.306 28.738 0.010 0.000 1.284 364 Q HN 0.432 nan 8.270 nan 0.000 0.421 365 D N -0.226 120.171 120.400 -0.006 0.000 2.272 365 D HA 0.292 4.964 4.640 0.053 0.000 0.247 365 D C -0.765 175.525 176.300 -0.017 0.000 0.990 365 D CA -0.449 53.550 54.000 -0.001 0.000 0.931 365 D CB 1.302 42.079 40.800 -0.038 0.000 1.195 365 D HN -0.040 nan 8.370 nan 0.000 0.477 366 D N 0.440 120.849 120.400 0.015 0.000 2.303 366 D HA 0.338 5.010 4.640 0.053 0.000 0.236 366 D C -0.567 175.582 176.300 -0.252 0.000 1.068 366 D CA -0.131 53.805 54.000 -0.105 0.000 0.830 366 D CB 0.927 41.783 40.800 0.092 0.000 1.109 366 D HN 0.166 nan 8.370 nan 0.000 0.496 367 c N 2.569 120.881 118.600 -0.480 0.000 2.561 367 c HA 0.633 5.235 4.570 0.053 0.000 0.319 367 c C -0.833 172.943 174.090 -0.523 0.000 1.198 367 c CA -0.731 55.389 56.329 -0.349 0.000 1.665 367 c CB 0.260 42.665 42.510 -0.175 0.000 2.258 367 c HN 0.529 nan 8.230 nan 0.000 0.493 368 Y N 0.559 120.924 120.300 0.108 0.000 2.504 368 Y HA 0.508 5.090 4.550 0.053 0.000 0.344 368 Y C -0.073 175.957 175.900 0.217 0.000 1.023 368 Y CA -0.700 57.500 58.100 0.167 0.000 1.020 368 Y CB 1.365 39.943 38.460 0.196 0.000 1.282 368 Y HN 0.559 nan 8.280 nan 0.000 0.454 369 K N 2.588 123.190 120.400 0.337 0.000 2.138 369 K HA 0.427 4.779 4.320 0.053 0.000 0.263 369 K C -1.229 175.519 176.600 0.246 0.000 0.965 369 K CA -0.675 55.776 56.287 0.274 0.000 0.868 369 K CB 0.878 33.470 32.500 0.153 0.000 1.083 369 K HN 0.603 nan 8.250 nan 0.000 0.443 370 F N 3.228 123.085 119.950 -0.155 0.000 2.502 370 F HA 0.262 4.820 4.527 0.051 0.000 0.371 370 F C 0.092 175.851 175.800 -0.069 0.000 1.083 370 F CA -0.214 57.609 58.000 -0.295 0.000 1.174 370 F CB 0.752 39.156 39.000 -0.994 0.000 1.096 370 F HN 0.617 nan 8.300 nan 0.000 0.545 371 A N 7.836 130.455 122.820 -0.335 0.000 2.701 371 A HA 0.453 4.804 4.320 0.053 0.000 0.297 371 A C -0.196 177.201 177.584 -0.312 0.000 1.197 371 A CA -0.291 51.620 52.037 -0.211 0.000 0.963 371 A CB -0.819 18.172 19.000 -0.014 0.000 1.175 371 A HN 0.609 nan 8.150 nan 0.000 0.531 372 I N 1.349 121.497 120.570 -0.704 0.000 2.433 372 I HA 0.487 4.689 4.170 0.053 0.000 0.292 372 I C -0.137 175.884 176.117 -0.159 0.000 1.001 372 I CA -0.377 60.671 61.300 -0.419 0.000 1.119 372 I CB 2.265 39.983 38.000 -0.469 0.000 1.289 372 I HN 0.305 nan 8.210 nan 0.000 0.438 373 S N 4.054 119.724 115.700 -0.050 0.000 2.596 373 S HA 0.443 4.945 4.470 0.053 0.000 0.270 373 S C -0.974 173.310 174.600 -0.528 0.000 1.155 373 S CA -0.974 57.060 58.200 -0.277 0.000 0.827 373 S CB 1.939 65.023 63.200 -0.194 0.000 1.130 373 S HN 0.644 nan 8.310 nan 0.000 0.467 374 Q N 0.422 119.682 119.800 -0.901 0.000 2.312 374 Q HA 0.616 4.988 4.340 0.053 0.000 0.236 374 Q C -0.545 175.278 176.000 -0.296 0.000 0.965 374 Q CA -0.238 55.137 55.803 -0.713 0.000 0.894 374 Q CB 1.059 29.357 28.738 -0.734 0.000 1.225 374 Q HN 0.891 nan 8.270 nan 0.000 0.478 375 S N 0.030 115.630 115.700 -0.167 0.000 2.550 375 S HA 0.355 4.856 4.470 0.053 0.000 0.270 375 S C -0.740 173.816 174.600 -0.072 0.000 1.145 375 S CA -0.197 57.939 58.200 -0.106 0.000 0.852 375 S CB 1.480 64.626 63.200 -0.090 0.000 1.119 375 S HN 0.651 nan 8.310 nan 0.000 0.465 376 S N 0.757 116.414 115.700 -0.071 0.000 2.601 376 S HA 0.230 4.732 4.470 0.053 0.000 0.244 376 S C 0.685 175.208 174.600 -0.128 0.000 1.001 376 S CA 0.305 58.463 58.200 -0.071 0.000 0.984 376 S CB -0.286 62.887 63.200 -0.045 0.000 0.842 376 S HN 1.141 nan 8.310 nan 0.000 0.474 377 T N -2.495 111.975 114.554 -0.139 0.000 3.275 377 T HA 0.618 5.000 4.350 0.053 0.000 0.298 377 T C 0.872 175.449 174.700 -0.205 0.000 0.988 377 T CA 0.116 62.113 62.100 -0.172 0.000 0.936 377 T CB 0.123 68.906 68.868 -0.141 0.000 1.159 377 T HN 1.261 nan 8.240 nan 0.000 0.519 378 G N 1.204 109.894 108.800 -0.185 0.000 2.610 378 G HA2 -0.038 3.954 3.960 0.053 0.000 0.304 378 G HA3 -0.038 3.954 3.960 0.053 0.000 0.304 378 G C -0.472 174.379 174.900 -0.082 0.000 1.309 378 G CA -0.588 44.425 45.100 -0.144 0.000 0.906 378 G HN 0.508 nan 8.290 nan 0.000 0.521 379 T N 0.203 114.733 114.554 -0.040 0.000 2.884 379 T HA 0.495 4.877 4.350 0.053 0.000 0.298 379 T C 0.295 174.969 174.700 -0.044 0.000 0.998 379 T CA 0.104 62.194 62.100 -0.016 0.000 1.124 379 T CB 1.375 70.256 68.868 0.023 0.000 0.931 379 T HN 1.076 nan 8.240 nan 0.000 0.531 380 V N 5.110 125.004 119.914 -0.033 0.000 2.407 380 V HA 0.329 4.481 4.120 0.053 0.000 0.291 380 V C -0.039 176.061 176.094 0.010 0.000 1.018 380 V CA -0.680 61.605 62.300 -0.026 0.000 0.842 380 V CB 1.397 33.198 31.823 -0.037 0.000 0.996 380 V HN 0.898 nan 8.190 nan 0.000 0.426 381 M N 4.721 124.345 119.600 0.039 0.000 2.435 381 M HA 0.403 4.915 4.480 0.053 0.000 0.344 381 M C 0.921 177.275 176.300 0.089 0.000 1.329 381 M CA 0.149 55.489 55.300 0.066 0.000 1.320 381 M CB 0.596 33.253 32.600 0.095 0.000 1.309 381 M HN 0.805 nan 8.290 nan 0.000 0.451 382 G N 0.795 109.637 108.800 0.070 0.000 2.509 382 G HA2 0.501 4.493 3.960 0.053 0.000 0.269 382 G HA3 0.501 4.493 3.960 0.053 0.000 0.269 382 G C 0.873 175.826 174.900 0.088 0.000 1.416 382 G CA -0.045 45.099 45.100 0.072 0.000 1.052 382 G HN 0.697 nan 8.290 nan 0.000 0.542 383 A N -1.441 121.431 122.820 0.085 0.000 2.076 383 A HA 0.005 4.357 4.320 0.053 0.000 0.220 383 A C 2.490 180.133 177.584 0.099 0.000 1.160 383 A CA 1.825 53.914 52.037 0.088 0.000 0.653 383 A CB -0.604 18.486 19.000 0.151 0.000 0.801 383 A HN 0.448 nan 8.150 nan 0.000 0.455 384 V N 0.456 120.430 119.914 0.100 0.000 2.287 384 V HA -0.279 3.873 4.120 0.053 0.000 0.248 384 V C 2.436 178.606 176.094 0.127 0.000 1.053 384 V CA 2.006 64.369 62.300 0.105 0.000 1.027 384 V CB -0.543 31.340 31.823 0.099 0.000 0.646 384 V HN 0.558 nan 8.190 nan 0.000 0.447 385 I N -0.824 119.836 120.570 0.150 0.000 2.252 385 I HA -0.224 3.977 4.170 0.053 0.000 0.245 385 I C 2.348 178.679 176.117 0.356 0.000 1.102 385 I CA 1.958 63.399 61.300 0.236 0.000 1.385 385 I CB -0.904 37.206 38.000 0.183 0.000 1.064 385 I HN 0.326 nan 8.210 nan 0.000 0.414 386 M N -0.260 119.488 119.600 0.246 0.000 2.388 386 M HA -0.100 4.412 4.480 0.053 0.000 0.265 386 M C 1.977 178.347 176.300 0.115 0.000 1.088 386 M CA 1.022 56.468 55.300 0.243 0.000 1.134 386 M CB -0.251 32.414 32.600 0.108 0.000 1.384 386 M HN 0.158 nan 8.290 nan 0.000 0.447 387 E N 0.347 120.563 120.200 0.027 0.000 2.153 387 E HA -0.124 4.257 4.350 0.053 0.000 0.194 387 E C 2.038 178.554 176.600 -0.140 0.000 0.988 387 E CA 1.017 57.393 56.400 -0.040 0.000 0.811 387 E CB -0.244 29.459 29.700 0.006 0.000 0.746 387 E HN 0.608 nan 8.360 nan 0.000 0.466 388 G N 0.167 108.762 108.800 -0.341 0.000 2.498 388 G HA2 -0.149 3.843 3.960 0.053 0.000 0.219 388 G HA3 -0.149 3.843 3.960 0.053 0.000 0.219 388 G C 0.160 174.557 174.900 -0.839 0.000 1.119 388 G CA 0.569 45.166 45.100 -0.839 0.000 0.766 388 G HN 0.016 nan 8.290 nan 0.000 0.552 389 F N -2.784 117.230 119.950 0.107 0.000 2.588 389 F HA 0.492 5.051 4.527 0.054 0.000 0.314 389 F C -0.784 175.074 175.800 0.096 0.000 1.069 389 F CA -2.247 55.831 58.000 0.131 0.000 0.931 389 F CB 1.340 40.479 39.000 0.232 0.000 1.260 389 F HN -0.074 nan 8.300 nan 0.000 0.465 390 Y N 2.249 122.631 120.300 0.137 0.000 2.383 390 Y HA 0.637 5.219 4.550 0.054 0.000 0.344 390 Y C -0.985 174.786 175.900 -0.215 0.000 0.986 390 Y CA -1.006 57.066 58.100 -0.046 0.000 1.175 390 Y CB 0.729 39.149 38.460 -0.066 0.000 1.152 390 Y HN 0.310 nan 8.280 nan 0.000 0.511 391 V N 7.667 127.201 119.914 -0.633 0.000 2.384 391 V HA 0.356 4.507 4.120 0.053 0.000 0.287 391 V C -0.626 174.897 176.094 -0.951 0.000 1.020 391 V CA -0.931 60.857 62.300 -0.854 0.000 0.850 391 V CB 1.269 32.644 31.823 -0.745 0.000 0.987 391 V HN 0.557 nan 8.190 nan 0.000 0.436 392 V N 5.628 124.946 119.914 -0.992 0.000 2.370 392 V HA 0.427 4.578 4.120 0.053 0.000 0.279 392 V C -0.433 175.127 176.094 -0.889 0.000 1.029 392 V CA -0.361 61.487 62.300 -0.753 0.000 0.870 392 V CB 1.284 32.830 31.823 -0.462 0.000 0.984 392 V HN 0.708 nan 8.190 nan 0.000 0.451 393 F N 2.633 122.080 119.950 -0.838 0.000 2.467 393 F HA 0.291 4.849 4.527 0.053 0.000 0.349 393 F C 0.790 176.236 175.800 -0.589 0.000 1.182 393 F CA -0.784 56.649 58.000 -0.945 0.000 1.279 393 F CB 0.265 38.124 39.000 -1.901 0.000 1.626 393 F HN 0.441 nan 8.300 nan 0.000 0.596 394 D N 2.208 122.478 120.400 -0.217 0.000 2.498 394 D HA 0.069 4.741 4.640 0.053 0.000 0.229 394 D C 1.442 177.754 176.300 0.020 0.000 1.188 394 D CA 0.157 54.109 54.000 -0.081 0.000 1.028 394 D CB 0.274 41.029 40.800 -0.076 0.000 1.087 394 D HN 0.411 nan 8.370 nan 0.000 0.510 395 R N 1.765 122.312 120.500 0.078 0.000 2.120 395 R HA -0.105 4.267 4.340 0.053 0.000 0.234 395 R C 2.110 178.520 176.300 0.185 0.000 1.123 395 R CA 1.394 57.631 56.100 0.228 0.000 0.975 395 R CB -0.074 30.392 30.300 0.277 0.000 0.866 395 R HN 0.362 nan 8.270 nan 0.000 0.446 396 A N 1.058 123.954 122.820 0.128 0.000 1.933 396 A HA -0.132 4.220 4.320 0.053 0.000 0.218 396 A C 1.808 179.428 177.584 0.060 0.000 1.175 396 A CA 1.270 53.368 52.037 0.100 0.000 0.628 396 A CB -0.145 18.904 19.000 0.082 0.000 0.814 396 A HN 0.193 nan 8.150 nan 0.000 0.444 397 R N -1.438 119.075 120.500 0.022 0.000 2.507 397 R HA 0.211 4.583 4.340 0.053 0.000 0.298 397 R C -0.430 175.868 176.300 -0.003 0.000 0.999 397 R CA -0.108 55.978 56.100 -0.022 0.000 1.082 397 R CB 0.138 30.375 30.300 -0.106 0.000 1.246 397 R HN 0.410 nan 8.270 nan 0.000 0.553 398 K N 1.503 121.938 120.400 0.058 0.000 3.156 398 K HA -0.247 4.105 4.320 0.053 0.000 0.266 398 K C -0.755 175.897 176.600 0.087 0.000 0.966 398 K CA 1.033 57.377 56.287 0.094 0.000 0.719 398 K CB -1.031 31.508 32.500 0.064 0.000 1.333 398 K HN 0.429 nan 8.250 nan 0.000 0.468 399 R N -0.750 119.789 120.500 0.064 0.000 2.739 399 R HA 0.691 5.063 4.340 0.053 0.000 0.271 399 R C -0.858 175.479 176.300 0.062 0.000 1.010 399 R CA -1.148 55.001 56.100 0.082 0.000 0.897 399 R CB 1.377 31.686 30.300 0.016 0.000 1.236 399 R HN 0.033 nan 8.270 nan 0.000 0.466 400 I N 0.983 121.602 120.570 0.081 0.000 2.436 400 I HA 0.466 4.668 4.170 0.053 0.000 0.289 400 I C -0.030 176.017 176.117 -0.116 0.000 1.010 400 I CA -0.906 60.271 61.300 -0.206 0.000 1.098 400 I CB 2.290 40.075 38.000 -0.358 0.000 1.266 400 I HN 0.877 nan 8.210 nan 0.000 0.434 401 G N 5.256 113.777 108.800 -0.465 0.000 2.400 401 G HA2 0.745 4.737 3.960 0.053 0.000 0.333 401 G HA3 0.745 4.737 3.960 0.053 0.000 0.333 401 G C -1.380 173.050 174.900 -0.783 0.000 1.143 401 G CA -0.271 44.332 45.100 -0.829 0.000 0.914 401 G HN 0.338 nan 8.290 nan 0.000 0.480 402 F N 0.415 120.055 119.950 -0.517 0.000 2.540 402 F HA 0.733 5.291 4.527 0.052 0.000 0.317 402 F C 0.411 176.053 175.800 -0.264 0.000 1.104 402 F CA -0.523 57.271 58.000 -0.343 0.000 0.913 402 F CB 2.810 41.631 39.000 -0.299 0.000 1.170 402 F HN 0.711 nan 8.300 nan 0.000 0.450 403 A N 1.519 124.383 122.820 0.073 0.000 2.539 403 A HA 0.682 5.034 4.320 0.053 0.000 0.296 403 A C -1.175 176.636 177.584 0.379 0.000 1.073 403 A CA -0.904 51.219 52.037 0.142 0.000 0.700 403 A CB 1.540 20.473 19.000 -0.110 0.000 1.296 403 A HN 0.857 nan 8.150 nan 0.000 0.405 404 V N 2.399 122.528 119.914 0.359 0.000 2.617 404 V HA 0.430 4.582 4.120 0.053 0.000 0.304 404 V C 0.626 176.812 176.094 0.154 0.000 1.040 404 V CA 0.722 63.182 62.300 0.268 0.000 1.149 404 V CB 0.140 32.030 31.823 0.111 0.000 0.914 404 V HN 1.445 nan 8.190 nan 0.000 0.487 405 S N 5.378 121.137 115.700 0.098 0.000 2.645 405 S HA 0.659 5.161 4.470 0.053 0.000 0.266 405 S C 1.305 175.876 174.600 -0.048 0.000 1.258 405 S CA -0.229 58.018 58.200 0.078 0.000 0.990 405 S CB 1.425 64.695 63.200 0.118 0.000 0.967 405 S HN 1.631 nan 8.310 nan 0.000 0.556 406 A N 0.208 123.010 122.820 -0.030 0.000 1.883 406 A HA -0.096 4.256 4.320 0.053 0.000 0.217 406 A C 1.909 179.523 177.584 0.050 0.000 1.186 406 A CA 1.423 53.437 52.037 -0.038 0.000 0.624 406 A CB -1.664 17.312 19.000 -0.041 0.000 0.822 406 A HN 1.476 nan 8.150 nan 0.000 0.444 407 c N 0.990 119.630 118.600 0.067 0.000 3.093 407 c HA 0.484 5.086 4.570 0.053 0.000 0.515 407 c C 0.811 174.992 174.090 0.152 0.000 1.253 407 c CA -0.694 55.695 56.329 0.099 0.000 1.476 407 c CB -3.178 39.369 42.510 0.061 0.000 1.873 407 c HN 0.626 nan 8.230 nan 0.000 0.632 408 H N -0.664 118.411 119.070 0.009 0.000 2.690 408 H HA 0.592 5.177 4.556 0.047 0.000 0.365 408 H C -0.083 175.252 175.328 0.011 0.000 1.142 408 H CA -1.012 55.013 56.048 -0.039 0.000 1.417 408 H CB 0.703 30.412 29.762 -0.088 0.000 1.446 408 H HN 0.280 nan 8.280 nan 0.000 0.599 409 V N 0.980 120.835 119.914 -0.098 0.000 2.834 409 V HA 0.084 4.236 4.120 0.053 0.000 0.301 409 V C -0.084 175.834 176.094 -0.293 0.000 1.066 409 V CA -0.649 61.557 62.300 -0.156 0.000 1.052 409 V CB 0.679 32.398 31.823 -0.173 0.000 1.021 409 V HN 0.769 nan 8.190 nan 0.000 0.480 410 H N 1.099 119.951 119.070 -0.363 0.000 2.595 410 H HA 0.518 5.093 4.556 0.030 0.000 0.313 410 H C -0.592 174.521 175.328 -0.357 0.000 1.023 410 H CA -0.222 55.609 56.048 -0.362 0.000 1.218 410 H CB 1.101 30.706 29.762 -0.262 0.000 1.403 410 H HN 0.917 nan 8.280 nan 0.000 0.477 411 D N 0.907 121.077 120.400 -0.384 0.000 2.277 411 D HA 0.076 4.747 4.640 0.053 0.000 0.250 411 D C 1.115 177.297 176.300 -0.198 0.000 1.032 411 D CA -0.456 53.340 54.000 -0.340 0.000 0.947 411 D CB 1.258 41.789 40.800 -0.448 0.000 1.159 411 D HN 0.740 nan 8.370 nan 0.000 0.460 412 E N 0.838 121.012 120.200 -0.043 0.000 2.158 412 E HA -0.091 4.291 4.350 0.053 0.000 0.191 412 E C 0.955 177.642 176.600 0.145 0.000 0.982 412 E CA 1.003 57.457 56.400 0.091 0.000 0.823 412 E CB -0.241 29.566 29.700 0.178 0.000 0.766 412 E HN 0.584 nan 8.360 nan 0.000 0.468 413 F N -1.022 118.904 119.950 -0.041 0.000 2.856 413 F HA 0.531 5.074 4.527 0.027 0.000 0.338 413 F C 0.152 175.933 175.800 -0.032 0.000 1.100 413 F CA -0.936 57.049 58.000 -0.025 0.000 1.150 413 F CB 0.632 39.631 39.000 -0.003 0.000 1.101 413 F HN -0.281 nan 8.300 nan 0.000 0.548 414 R N 0.548 120.702 120.500 -0.576 0.000 2.750 414 R HA 0.714 5.086 4.340 0.053 0.000 0.281 414 R C -1.169 174.931 176.300 -0.333 0.000 0.972 414 R CA -0.719 55.069 56.100 -0.521 0.000 0.912 414 R CB 2.280 32.120 30.300 -0.767 0.000 1.187 414 R HN 0.063 nan 8.270 nan 0.000 0.464 415 T N 0.737 115.166 114.554 -0.208 0.000 2.893 415 T HA 0.479 4.861 4.350 0.053 0.000 0.293 415 T C -0.540 174.114 174.700 -0.076 0.000 1.027 415 T CA -0.746 61.263 62.100 -0.152 0.000 0.988 415 T CB 1.901 70.733 68.868 -0.059 0.000 1.043 415 T HN 0.681 nan 8.240 nan 0.000 0.461 416 A N 1.919 124.704 122.820 -0.059 0.000 2.425 416 A HA 0.760 5.111 4.320 0.053 0.000 0.249 416 A C 0.276 177.933 177.584 0.121 0.000 1.084 416 A CA -0.323 51.715 52.037 0.002 0.000 0.781 416 A CB -0.139 18.783 19.000 -0.130 0.000 1.019 416 A HN 1.262 nan 8.150 nan 0.000 0.490 417 A N 1.307 124.257 122.820 0.217 0.000 2.594 417 A HA 0.649 5.001 4.320 0.053 0.000 0.295 417 A C -1.236 176.461 177.584 0.188 0.000 1.071 417 A CA -0.417 51.731 52.037 0.185 0.000 0.685 417 A CB 1.482 20.530 19.000 0.080 0.000 1.285 417 A HN 1.325 nan 8.150 nan 0.000 0.405 418 V N 1.813 121.805 119.914 0.131 0.000 2.443 418 V HA 0.557 4.708 4.120 0.053 0.000 0.293 418 V C -0.492 175.556 176.094 -0.076 0.000 1.021 418 V CA -0.275 62.029 62.300 0.007 0.000 0.848 418 V CB 1.214 33.096 31.823 0.099 0.000 0.998 418 V HN 0.933 nan 8.190 nan 0.000 0.424 419 E N 2.524 122.578 120.200 -0.244 0.000 2.314 419 E HA 0.820 5.202 4.350 0.053 0.000 0.272 419 E C -0.086 176.205 176.600 -0.515 0.000 0.884 419 E CA -0.636 55.615 56.400 -0.249 0.000 0.753 419 E CB 2.961 32.655 29.700 -0.010 0.000 1.213 419 E HN 0.858 nan 8.360 nan 0.000 0.432 420 G N 1.668 110.043 108.800 -0.709 0.000 2.489 420 G HA2 0.498 4.490 3.960 0.053 0.000 0.305 420 G HA3 0.498 4.490 3.960 0.053 0.000 0.305 420 G C -2.911 171.781 174.900 -0.346 0.000 1.311 420 G CA -0.758 43.860 45.100 -0.804 0.000 0.813 420 G HN 0.350 nan 8.290 nan 0.000 0.480 421 P HA 0.757 nan 4.420 nan 0.000 0.278 421 P C -1.433 175.703 177.300 -0.274 0.000 1.266 421 P CA -0.504 62.535 63.100 -0.101 0.000 0.807 421 P CB 0.988 32.793 31.700 0.175 0.000 1.094 422 F N -1.426 118.533 119.950 0.017 0.000 2.588 422 F HA 0.364 4.921 4.527 0.050 0.000 0.314 422 F C -0.081 175.760 175.800 0.068 0.000 1.069 422 F CA -0.854 57.179 58.000 0.056 0.000 0.931 422 F CB 1.783 40.856 39.000 0.121 0.000 1.260 422 F HN -0.028 nan 8.300 nan 0.000 0.465 423 V N 0.374 120.419 119.914 0.217 0.000 2.567 423 V HA 0.681 4.832 4.120 0.053 0.000 0.289 423 V C -0.455 175.721 176.094 0.136 0.000 1.049 423 V CA -0.492 61.895 62.300 0.144 0.000 0.969 423 V CB 1.132 33.010 31.823 0.091 0.000 0.995 423 V HN 0.799 nan 8.190 nan 0.000 0.471 424 T N 5.117 119.728 114.554 0.095 0.000 3.187 424 T HA 0.415 4.797 4.350 0.053 0.000 0.328 424 T C -0.375 174.350 174.700 0.042 0.000 0.951 424 T CA -0.472 61.657 62.100 0.049 0.000 1.049 424 T CB 0.549 69.439 68.868 0.036 0.000 1.015 424 T HN 0.501 nan 8.240 nan 0.000 0.461 425 L N 2.812 124.053 121.223 0.029 0.000 2.483 425 L HA 0.179 4.551 4.340 0.053 0.000 0.276 425 L C 0.527 177.410 176.870 0.022 0.000 1.213 425 L CA 0.194 55.049 54.840 0.026 0.000 0.843 425 L CB 0.100 42.169 42.059 0.017 0.000 1.107 425 L HN 0.734 nan 8.230 nan 0.000 0.487 426 D N 1.202 121.617 120.400 0.024 0.000 2.981 426 D HA -0.219 4.453 4.640 0.053 0.000 0.223 426 D C 1.185 177.500 176.300 0.025 0.000 1.151 426 D CA 0.787 54.799 54.000 0.020 0.000 0.827 426 D CB -0.762 40.044 40.800 0.010 0.000 1.101 426 D HN 0.639 nan 8.370 nan 0.000 0.426 427 M N -0.374 119.247 119.600 0.034 0.000 2.260 427 M HA -0.217 4.295 4.480 0.053 0.000 0.261 427 M C 2.010 178.337 176.300 0.045 0.000 1.066 427 M CA 1.608 56.933 55.300 0.042 0.000 1.082 427 M CB -0.087 32.545 32.600 0.053 0.000 1.388 427 M HN -0.045 nan 8.290 nan 0.000 0.419 428 E N 0.582 120.806 120.200 0.039 0.000 2.152 428 E HA -0.144 4.238 4.350 0.053 0.000 0.192 428 E C 1.248 177.868 176.600 0.032 0.000 0.983 428 E CA 0.952 57.375 56.400 0.037 0.000 0.818 428 E CB -0.062 29.655 29.700 0.028 0.000 0.758 428 E HN 0.352 nan 8.360 nan 0.000 0.467 429 D N -0.872 119.544 120.400 0.025 0.000 2.354 429 D HA -0.152 4.520 4.640 0.053 0.000 0.216 429 D C 1.235 177.556 176.300 0.034 0.000 0.970 429 D CA 0.641 54.653 54.000 0.020 0.000 0.905 429 D CB -0.202 40.604 40.800 0.009 0.000 0.903 429 D HN 0.300 nan 8.370 nan 0.000 0.508 430 c N 0.325 118.955 118.600 0.050 0.000 2.533 430 c HA 0.231 4.833 4.570 0.053 0.000 0.272 430 c C 1.659 175.811 174.090 0.104 0.000 1.371 430 c CA -0.273 56.098 56.329 0.069 0.000 1.758 430 c CB -0.747 41.812 42.510 0.081 0.000 1.972 430 c HN 0.240 nan 8.230 nan 0.000 0.522 431 G N -0.491 108.369 108.800 0.101 0.000 2.398 431 G HA2 0.291 4.283 3.960 0.053 0.000 0.246 431 G HA3 0.291 4.283 3.960 0.053 0.000 0.246 431 G C -0.827 174.174 174.900 0.168 0.000 1.289 431 G CA 0.127 45.307 45.100 0.134 0.000 0.869 431 G HN 0.475 nan 8.290 nan 0.000 0.543 432 Y N 3.428 123.783 120.300 0.092 0.000 2.365 432 Y HA 0.246 4.828 4.550 0.053 0.000 0.340 432 Y C 0.541 176.490 175.900 0.081 0.000 1.016 432 Y CA -0.624 57.538 58.100 0.102 0.000 1.196 432 Y CB 0.409 38.964 38.460 0.159 0.000 1.167 432 Y HN 0.491 nan 8.280 nan 0.000 0.509 433 N N 0.000 118.437 118.700 -0.438 0.000 1.763 433 N HA 0.000 4.772 4.740 0.053 0.000 0.220 433 N CA 0.000 52.795 53.050 -0.425 0.000 0.885 433 N CB 0.000 38.348 38.487 -0.232 0.000 1.341 433 N HN 0.000 nan 8.380 nan 0.000 0.667