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 3igb_1_A DATA FIRST_RESID 60 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYXXXKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA GXXXXXXEVL ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVXXXXXXXX DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL XXEDcGYN 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.570 174.600 -0.049 0.000 1.055 60 S CA 0.000 58.083 58.200 -0.195 0.000 1.107 60 S CB 0.000 63.146 63.200 -0.091 0.000 0.593 61 F N 2.200 122.190 119.950 0.067 0.000 2.365 61 F HA -0.038 4.482 4.527 -0.012 0.000 0.300 61 F C 2.719 178.558 175.800 0.064 0.000 1.090 61 F CA 1.466 59.513 58.000 0.077 0.000 1.408 61 F CB -0.957 38.097 39.000 0.091 0.000 1.060 61 F HN 0.635 nan 8.300 nan 0.000 0.534 62 V N -1.083 118.947 119.914 0.192 0.000 2.453 62 V HA -0.262 3.852 4.120 -0.010 0.000 0.252 62 V C 1.619 177.784 176.094 0.118 0.000 1.068 62 V CA 2.051 64.426 62.300 0.125 0.000 1.070 62 V CB -1.037 30.831 31.823 0.074 0.000 0.664 62 V HN 0.399 nan 8.190 nan 0.000 0.461 63 E N 0.085 120.362 120.200 0.129 0.000 2.481 63 E HA 0.095 4.439 4.350 -0.010 0.000 0.195 63 E C 1.900 178.602 176.600 0.170 0.000 1.047 63 E CA 0.845 57.328 56.400 0.138 0.000 0.867 63 E CB -0.099 29.674 29.700 0.122 0.000 0.858 63 E HN 0.634 nan 8.360 nan 0.000 0.513 64 M N 0.646 120.352 119.600 0.176 0.000 2.465 64 M HA 0.078 4.552 4.480 -0.010 0.000 0.249 64 M C 0.508 176.873 176.300 0.108 0.000 1.130 64 M CA 0.048 55.446 55.300 0.163 0.000 1.067 64 M CB 0.742 33.457 32.600 0.191 0.000 1.394 64 M HN -0.177 nan 8.290 nan 0.000 0.483 65 V N 2.337 122.307 119.914 0.093 0.000 2.673 65 V HA -0.106 4.008 4.120 -0.010 0.000 0.303 65 V C 0.769 176.873 176.094 0.018 0.000 1.046 65 V CA 0.755 63.086 62.300 0.051 0.000 1.126 65 V CB 0.425 32.274 31.823 0.043 0.000 0.934 65 V HN 0.547 nan 8.190 nan 0.000 0.487 66 D N 2.865 123.267 120.400 0.004 0.000 2.983 66 D HA -0.205 4.429 4.640 -0.010 0.000 0.225 66 D C 1.161 177.431 176.300 -0.050 0.000 1.174 66 D CA 1.179 55.167 54.000 -0.020 0.000 0.831 66 D CB -0.742 40.041 40.800 -0.028 0.000 1.104 66 D HN 0.910 nan 8.370 nan 0.000 0.421 67 N N 0.110 118.795 118.700 -0.025 0.000 2.521 67 N HA -0.064 4.670 4.740 -0.010 0.000 0.188 67 N C 0.435 175.932 175.510 -0.023 0.000 1.146 67 N CA 0.426 53.459 53.050 -0.028 0.000 0.893 67 N CB -0.130 38.397 38.487 0.067 0.000 0.975 67 N HN 0.413 nan 8.380 nan 0.000 0.451 68 L N 0.074 121.276 121.223 -0.033 0.000 2.325 68 L HA 0.562 4.897 4.340 -0.010 0.000 0.278 68 L C 0.381 177.179 176.870 -0.120 0.000 1.023 68 L CA -0.843 53.964 54.840 -0.055 0.000 0.811 68 L CB 1.537 43.602 42.059 0.010 0.000 1.249 68 L HN -0.046 nan 8.230 nan 0.000 0.431 69 R N 0.855 121.124 120.500 -0.386 0.000 2.817 69 R HA 0.877 5.211 4.340 -0.010 0.000 0.268 69 R C -0.662 175.122 176.300 -0.860 0.000 1.027 69 R CA -0.813 54.981 56.100 -0.509 0.000 0.928 69 R CB 2.283 32.307 30.300 -0.459 0.000 1.228 69 R HN 0.847 nan 8.270 nan 0.000 0.469 70 G N 0.621 109.138 108.800 -0.472 0.000 2.328 70 G HA2 0.254 4.209 3.960 -0.010 0.000 0.295 70 G HA3 0.254 4.209 3.960 -0.010 0.000 0.295 70 G C -1.721 173.120 174.900 -0.098 0.000 1.413 70 G CA -0.673 44.290 45.100 -0.227 0.000 0.817 70 G HN 0.118 nan 8.290 nan 0.000 0.546 71 K N 0.691 121.088 120.400 -0.005 0.000 2.182 71 K HA 0.588 4.902 4.320 -0.010 0.000 0.262 71 K C 0.418 176.971 176.600 -0.079 0.000 0.957 71 K CA -0.578 55.693 56.287 -0.027 0.000 0.842 71 K CB 1.707 34.216 32.500 0.016 0.000 1.099 71 K HN 0.609 nan 8.250 nan 0.000 0.438 72 S N 0.970 116.626 115.700 -0.074 0.000 2.673 72 S HA 0.129 4.593 4.470 -0.010 0.000 0.308 72 S C 1.214 175.797 174.600 -0.027 0.000 1.246 72 S CA 1.571 59.734 58.200 -0.062 0.000 1.077 72 S CB -0.516 62.676 63.200 -0.013 0.000 0.814 72 S HN 0.836 nan 8.310 nan 0.000 0.503 73 G N 4.152 112.938 108.800 -0.023 0.000 2.199 73 G HA2 -0.249 3.705 3.960 -0.010 0.000 0.254 73 G HA3 -0.249 3.705 3.960 -0.010 0.000 0.254 73 G C 0.466 175.387 174.900 0.035 0.000 0.982 73 G CA 0.589 45.699 45.100 0.017 0.000 0.632 73 G HN 0.720 nan 8.290 nan 0.000 0.529 74 Q N 0.050 119.870 119.800 0.034 0.000 2.179 74 Q HA 0.475 4.810 4.340 -0.010 0.000 0.213 74 Q C 1.059 177.205 176.000 0.244 0.000 0.833 74 Q CA 0.327 56.207 55.803 0.130 0.000 0.990 74 Q CB 1.196 29.991 28.738 0.096 0.000 1.132 74 Q HN 1.671 nan 8.270 nan 0.000 0.493 75 G N 0.645 109.488 108.800 0.071 0.000 2.730 75 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.686 75 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.686 75 G C -1.245 173.625 174.900 -0.051 0.000 1.343 75 G CA -0.970 44.157 45.100 0.045 0.000 0.826 75 G HN 0.167 nan 8.290 nan 0.000 0.582 76 Y N 0.139 120.424 120.300 -0.025 0.000 2.323 76 Y HA 0.634 5.169 4.550 -0.025 0.000 0.331 76 Y C 0.804 176.655 175.900 -0.083 0.000 1.092 76 Y CA -0.098 57.950 58.100 -0.087 0.000 1.150 76 Y CB 1.475 39.874 38.460 -0.101 0.000 1.200 76 Y HN 0.747 nan 8.280 nan 0.000 0.472 77 Y N 0.341 120.696 120.300 0.091 0.000 2.524 77 Y HA 0.795 5.353 4.550 0.012 0.000 0.344 77 Y C -1.349 174.582 175.900 0.053 0.000 1.012 77 Y CA -1.677 56.437 58.100 0.024 0.000 1.068 77 Y CB 0.949 39.464 38.460 0.091 0.000 1.249 77 Y HN 0.417 nan 8.280 nan 0.000 0.468 78 V N 2.324 122.353 119.914 0.191 0.000 2.667 78 V HA 0.367 4.481 4.120 -0.010 0.000 0.308 78 V C -0.525 175.693 176.094 0.206 0.000 1.048 78 V CA -0.800 61.581 62.300 0.135 0.000 0.928 78 V CB 1.680 33.524 31.823 0.035 0.000 1.004 78 V HN 0.996 nan 8.190 nan 0.000 0.444 79 E N 5.277 125.602 120.200 0.208 0.000 2.338 79 E HA 0.459 4.803 4.350 -0.010 0.000 0.272 79 E C -0.808 175.858 176.600 0.109 0.000 1.029 79 E CA -0.241 56.273 56.400 0.191 0.000 0.872 79 E CB 0.875 30.712 29.700 0.229 0.000 1.015 79 E HN 0.697 nan 8.360 nan 0.000 0.417 80 M N 1.908 121.553 119.600 0.075 0.000 2.658 80 M HA 0.334 4.809 4.480 -0.010 0.000 0.295 80 M C -0.611 175.711 176.300 0.036 0.000 1.248 80 M CA -0.947 54.367 55.300 0.024 0.000 0.843 80 M CB 2.468 35.051 32.600 -0.029 0.000 1.749 80 M HN 0.536 nan 8.290 nan 0.000 0.464 81 T N -0.795 113.772 114.554 0.021 0.000 2.887 81 T HA 0.833 5.177 4.350 -0.010 0.000 0.288 81 T C -0.919 173.799 174.700 0.029 0.000 1.021 81 T CA -0.748 61.369 62.100 0.029 0.000 1.000 81 T CB 1.552 70.436 68.868 0.026 0.000 1.034 81 T HN 0.422 nan 8.240 nan 0.000 0.467 82 V N 1.910 121.832 119.914 0.015 0.000 2.656 82 V HA 0.866 4.980 4.120 -0.010 0.000 0.307 82 V C 0.892 177.023 176.094 0.061 0.000 1.051 82 V CA 0.365 62.648 62.300 -0.028 0.000 0.893 82 V CB 0.949 32.589 31.823 -0.304 0.000 0.999 82 V HN 1.661 nan 8.190 nan 0.000 0.426 83 G N 4.109 112.980 108.800 0.118 0.000 2.796 83 G HA2 -0.045 3.910 3.960 -0.010 0.000 0.571 83 G HA3 -0.045 3.910 3.960 -0.010 0.000 0.571 83 G C -0.414 174.566 174.900 0.132 0.000 1.370 83 G CA -0.241 44.979 45.100 0.200 0.000 0.856 83 G HN 1.098 nan 8.290 nan 0.000 0.538 84 S N 1.929 117.705 115.700 0.127 0.000 2.647 84 S HA 0.699 5.163 4.470 -0.010 0.000 0.300 84 S C -2.494 172.151 174.600 0.073 0.000 1.129 84 S CA -0.756 57.494 58.200 0.085 0.000 1.029 84 S CB 2.540 65.784 63.200 0.074 0.000 1.007 84 S HN 0.716 nan 8.310 nan 0.000 0.484 85 P HA 0.257 nan 4.420 nan 0.000 0.271 85 P C -2.758 174.576 177.300 0.057 0.000 1.233 85 P CA -1.362 61.766 63.100 0.046 0.000 0.789 85 P CB -0.724 30.994 31.700 0.031 0.000 0.951 86 P HA 0.085 nan 4.420 nan 0.000 0.267 86 P C -0.694 176.636 177.300 0.049 0.000 1.209 86 P CA 0.465 63.594 63.100 0.048 0.000 0.763 86 P CB 0.137 31.856 31.700 0.032 0.000 0.816 87 Q N 1.629 121.468 119.800 0.065 0.000 2.303 87 Q HA 0.287 4.621 4.340 -0.010 0.000 0.257 87 Q C -0.177 175.851 176.000 0.047 0.000 0.941 87 Q CA -0.375 55.465 55.803 0.061 0.000 0.931 87 Q CB 0.850 29.657 28.738 0.114 0.000 1.215 87 Q HN 0.359 nan 8.270 nan 0.000 0.437 88 T N 4.047 118.623 114.554 0.036 0.000 2.794 88 T HA 0.452 4.796 4.350 -0.010 0.000 0.296 88 T C -0.175 174.550 174.700 0.041 0.000 0.949 88 T CA -0.127 61.998 62.100 0.041 0.000 1.101 88 T CB 0.206 69.099 68.868 0.042 0.000 0.905 88 T HN 0.328 nan 8.240 nan 0.000 0.516 89 L N 3.229 124.483 121.223 0.052 0.000 2.393 89 L HA 0.521 4.855 4.340 -0.010 0.000 0.260 89 L C -0.336 176.577 176.870 0.071 0.000 1.002 89 L CA -1.300 53.571 54.840 0.052 0.000 0.818 89 L CB 1.996 44.088 42.059 0.055 0.000 1.369 89 L HN 0.412 nan 8.230 nan 0.000 0.412 90 N N 2.570 121.296 118.700 0.044 0.000 2.426 90 N HA 0.540 5.274 4.740 -0.010 0.000 0.275 90 N C -1.082 174.505 175.510 0.127 0.000 1.019 90 N CA -0.291 52.788 53.050 0.049 0.000 0.941 90 N CB 1.821 40.131 38.487 -0.295 0.000 1.123 90 N HN 0.319 nan 8.380 nan 0.000 0.486 91 I N 2.615 123.288 120.570 0.173 0.000 2.447 91 I HA 0.217 4.381 4.170 -0.010 0.000 0.287 91 I C -0.018 176.091 176.117 -0.015 0.000 1.023 91 I CA -0.876 60.483 61.300 0.098 0.000 1.083 91 I CB 1.610 39.666 38.000 0.094 0.000 1.245 91 I HN 0.269 nan 8.210 nan 0.000 0.434 92 L N 7.505 128.544 121.223 -0.307 0.000 2.499 92 L HA 0.119 4.453 4.340 -0.010 0.000 0.273 92 L C -0.145 176.550 176.870 -0.291 0.000 1.195 92 L CA 0.451 54.981 54.840 -0.516 0.000 0.882 92 L CB 0.692 42.046 42.059 -1.175 0.000 1.133 92 L HN 0.342 nan 8.230 nan 0.000 0.483 93 V N 5.248 125.044 119.914 -0.196 0.000 2.389 93 V HA 0.230 4.344 4.120 -0.010 0.000 0.264 93 V C -0.320 175.660 176.094 -0.190 0.000 1.049 93 V CA -0.239 61.946 62.300 -0.191 0.000 0.932 93 V CB 0.854 32.583 31.823 -0.156 0.000 1.011 93 V HN 0.759 nan 8.190 nan 0.000 0.475 94 D N 3.272 123.553 120.400 -0.198 0.000 2.440 94 D HA 0.231 4.865 4.640 -0.010 0.000 0.252 94 D C 1.016 177.252 176.300 -0.105 0.000 1.180 94 D CA -0.269 53.646 54.000 -0.143 0.000 0.894 94 D CB 1.768 42.481 40.800 -0.145 0.000 1.111 94 D HN 0.577 nan 8.370 nan 0.000 0.544 95 T N -0.170 114.338 114.554 -0.078 0.000 3.194 95 T HA 0.194 4.538 4.350 -0.010 0.000 0.251 95 T C 1.377 176.191 174.700 0.190 0.000 1.132 95 T CA 0.199 62.314 62.100 0.025 0.000 1.028 95 T CB 0.251 69.037 68.868 -0.138 0.000 0.976 95 T HN 0.285 nan 8.240 nan 0.000 0.535 96 G N 0.742 109.608 108.800 0.110 0.000 3.277 96 G HA2 0.454 4.408 3.960 -0.010 0.000 0.243 96 G HA3 0.454 4.408 3.960 -0.010 0.000 0.243 96 G C 0.253 175.225 174.900 0.119 0.000 1.107 96 G CA 0.110 45.313 45.100 0.172 0.000 0.771 96 G HN 0.747 nan 8.290 nan 0.000 0.544 97 S N -1.843 113.874 115.700 0.029 0.000 2.671 97 S HA 0.661 5.125 4.470 -0.010 0.000 0.277 97 S C -0.065 174.522 174.600 -0.022 0.000 1.165 97 S CA -0.282 57.914 58.200 -0.008 0.000 0.822 97 S CB 1.832 65.048 63.200 0.026 0.000 1.150 97 S HN -0.074 nan 8.310 nan 0.000 0.479 98 S N 0.126 115.827 115.700 0.002 0.000 2.847 98 S HA 0.378 4.842 4.470 -0.010 0.000 0.254 98 S C -0.556 174.099 174.600 0.092 0.000 1.039 98 S CA -0.429 57.783 58.200 0.020 0.000 1.113 98 S CB -0.332 62.865 63.200 -0.006 0.000 1.092 98 S HN 0.691 nan 8.310 nan 0.000 0.620 99 N N 1.232 120.007 118.700 0.126 0.000 2.399 99 N HA 0.435 5.169 4.740 -0.010 0.000 0.295 99 N C -1.295 174.321 175.510 0.177 0.000 1.048 99 N CA -0.475 52.682 53.050 0.179 0.000 0.886 99 N CB 0.750 39.395 38.487 0.264 0.000 1.185 99 N HN 0.098 nan 8.380 nan 0.000 0.487 100 F N 2.856 122.818 119.950 0.020 0.000 2.434 100 F HA 0.558 5.077 4.527 -0.013 0.000 0.358 100 F C -0.341 175.403 175.800 -0.094 0.000 1.136 100 F CA -1.363 56.606 58.000 -0.052 0.000 1.157 100 F CB -0.507 38.487 39.000 -0.010 0.000 1.167 100 F HN 0.446 nan 8.300 nan 0.000 0.539 101 A N 5.989 128.563 122.820 -0.410 0.000 2.359 101 A HA 0.788 5.102 4.320 -0.010 0.000 0.303 101 A C -1.708 175.561 177.584 -0.526 0.000 1.066 101 A CA -0.605 51.059 52.037 -0.623 0.000 0.730 101 A CB 1.366 19.754 19.000 -1.019 0.000 1.211 101 A HN 0.478 nan 8.150 nan 0.000 0.439 102 V N 1.516 121.171 119.914 -0.432 0.000 2.638 102 V HA 0.624 4.739 4.120 -0.010 0.000 0.306 102 V C 0.925 177.049 176.094 0.049 0.000 1.052 102 V CA -0.378 61.815 62.300 -0.180 0.000 0.885 102 V CB 1.842 33.468 31.823 -0.328 0.000 0.999 102 V HN 1.330 nan 8.190 nan 0.000 0.424 103 G N 2.697 111.633 108.800 0.226 0.000 2.178 103 G HA2 0.377 4.332 3.960 -0.010 0.000 0.244 103 G HA3 0.377 4.332 3.960 -0.010 0.000 0.244 103 G C 0.482 175.481 174.900 0.166 0.000 1.213 103 G CA 0.604 45.813 45.100 0.182 0.000 0.912 103 G HN 1.398 nan 8.290 nan 0.000 0.474 104 A N 1.560 124.443 122.820 0.105 0.000 2.605 104 A HA 0.790 5.104 4.320 -0.010 0.000 0.292 104 A C 0.607 178.155 177.584 -0.061 0.000 1.055 104 A CA 0.756 52.871 52.037 0.131 0.000 0.969 104 A CB 0.134 19.182 19.000 0.081 0.000 1.236 104 A HN 2.018 nan 8.150 nan 0.000 0.534 105 A N -0.078 122.488 122.820 -0.423 0.000 2.612 105 A HA 0.758 5.072 4.320 -0.010 0.000 0.293 105 A C -3.350 173.590 177.584 -1.074 0.000 1.075 105 A CA -1.334 50.247 52.037 -0.760 0.000 0.680 105 A CB 0.525 19.354 19.000 -0.286 0.000 1.279 105 A HN 0.009 nan 8.150 nan 0.000 0.411 106 P HA 0.251 nan 4.420 nan 0.000 0.266 106 P C -0.755 176.400 177.300 -0.242 0.000 1.193 106 P CA 0.641 63.412 63.100 -0.547 0.000 0.770 106 P CB 0.206 31.768 31.700 -0.230 0.000 0.836 107 H N 2.462 121.378 119.070 -0.256 0.000 3.046 107 H HA 0.214 4.764 4.556 -0.010 0.000 0.363 107 H C -2.308 172.911 175.328 -0.182 0.000 1.203 107 H CA -1.808 54.105 56.048 -0.224 0.000 1.169 107 H CB 2.006 31.600 29.762 -0.280 0.000 1.851 107 H HN 0.111 nan 8.280 nan 0.000 0.546 108 P HA -0.071 nan 4.420 nan 0.000 0.219 108 P C 0.885 178.258 177.300 0.121 0.000 1.146 108 P CA 1.033 63.991 63.100 -0.237 0.000 0.808 108 P CB 0.075 31.495 31.700 -0.467 0.000 0.779 109 F N -1.687 118.378 119.950 0.191 0.000 2.776 109 F HA 0.202 4.725 4.527 -0.006 0.000 0.300 109 F C 1.096 176.709 175.800 -0.312 0.000 1.116 109 F CA -0.625 57.353 58.000 -0.037 0.000 1.375 109 F CB -0.773 38.243 39.000 0.026 0.000 1.109 109 F HN -0.163 nan 8.300 nan 0.000 0.585 110 L N -0.154 121.029 121.223 -0.068 0.000 2.282 110 L HA 0.272 4.606 4.340 -0.010 0.000 0.288 110 L C 0.906 177.749 176.870 -0.046 0.000 1.033 110 L CA -0.217 54.494 54.840 -0.216 0.000 0.807 110 L CB 1.305 43.209 42.059 -0.258 0.000 1.209 110 L HN 0.150 nan 8.230 nan 0.000 0.423 111 H N 1.948 121.010 119.070 -0.013 0.000 2.595 111 H HA 0.267 4.814 4.556 -0.013 0.000 0.265 111 H C 0.077 175.410 175.328 0.008 0.000 0.953 111 H CA -0.083 55.968 56.048 0.005 0.000 1.197 111 H CB 0.721 30.469 29.762 -0.022 0.000 1.438 111 H HN 0.457 nan 8.280 nan 0.000 0.531 112 R N 0.342 120.907 120.500 0.108 0.000 2.808 112 R HA 0.357 4.691 4.340 -0.010 0.000 0.272 112 R C -1.758 174.601 176.300 0.099 0.000 0.995 112 R CA -0.983 55.131 56.100 0.024 0.000 0.917 112 R CB 2.413 32.711 30.300 -0.002 0.000 1.217 112 R HN 0.087 nan 8.270 nan 0.000 0.471 113 Y N -1.709 118.582 120.300 -0.016 0.000 2.624 113 Y HA 0.355 4.898 4.550 -0.011 0.000 0.334 113 Y C -1.390 174.549 175.900 0.066 0.000 1.155 113 Y CA -1.571 56.525 58.100 -0.006 0.000 1.046 113 Y CB 0.485 38.915 38.460 -0.049 0.000 1.316 113 Y HN 0.516 nan 8.280 nan 0.000 0.457 114 Y N 3.139 123.505 120.300 0.110 0.000 2.569 114 Y HA 0.264 4.809 4.550 -0.009 0.000 0.332 114 Y C -0.528 175.401 175.900 0.048 0.000 1.120 114 Y CA -0.447 57.669 58.100 0.026 0.000 1.416 114 Y CB 0.661 39.123 38.460 0.004 0.000 1.210 114 Y HN 0.693 nan 8.280 nan 0.000 0.528 115 Q N 7.389 127.071 119.800 -0.197 0.000 2.425 115 Q HA 0.287 4.621 4.340 -0.010 0.000 0.254 115 Q C 0.908 176.576 176.000 -0.553 0.000 1.032 115 Q CA -0.530 55.078 55.803 -0.324 0.000 0.798 115 Q CB 1.240 29.854 28.738 -0.207 0.000 1.210 115 Q HN 0.800 nan 8.270 nan 0.000 0.491 116 R N 1.275 121.253 120.500 -0.870 0.000 2.091 116 R HA -0.208 4.126 4.340 -0.010 0.000 0.238 116 R C 2.163 178.181 176.300 -0.470 0.000 1.136 116 R CA 1.688 57.208 56.100 -0.967 0.000 0.959 116 R CB 0.050 29.584 30.300 -1.277 0.000 0.856 116 R HN 0.611 nan 8.270 nan 0.000 0.437 117 Q N 0.684 120.297 119.800 -0.312 0.000 2.364 117 Q HA -0.136 4.198 4.340 -0.010 0.000 0.207 117 Q C 1.359 177.310 176.000 -0.083 0.000 0.970 117 Q CA 1.370 57.086 55.803 -0.146 0.000 0.888 117 Q CB -0.017 28.659 28.738 -0.104 0.000 0.951 117 Q HN 0.276 nan 8.270 nan 0.000 0.469 118 L N 1.004 122.168 121.223 -0.098 0.000 2.591 118 L HA 0.196 4.530 4.340 -0.010 0.000 0.228 118 L C 0.758 177.631 176.870 0.005 0.000 1.133 118 L CA 0.424 55.239 54.840 -0.042 0.000 0.880 118 L CB 0.130 42.158 42.059 -0.051 0.000 1.033 118 L HN 0.053 nan 8.230 nan 0.000 0.450 119 S N -1.343 114.369 115.700 0.020 0.000 2.438 119 S HA 0.212 4.676 4.470 -0.010 0.000 0.316 119 S C 1.325 176.002 174.600 0.127 0.000 1.084 119 S CA -0.095 58.170 58.200 0.107 0.000 1.107 119 S CB 0.841 64.167 63.200 0.210 0.000 0.981 119 S HN 0.350 nan 8.310 nan 0.000 0.466 120 S N 3.015 118.777 115.700 0.103 0.000 2.515 120 S HA -0.073 4.391 4.470 -0.010 0.000 0.231 120 S C 1.337 176.002 174.600 0.109 0.000 0.987 120 S CA 1.052 59.307 58.200 0.091 0.000 0.936 120 S CB -0.592 62.646 63.200 0.063 0.000 0.766 120 S HN 0.839 nan 8.310 nan 0.000 0.528 121 T N -2.745 111.892 114.554 0.139 0.000 3.054 121 T HA 0.252 4.597 4.350 -0.010 0.000 0.255 121 T C 0.191 174.989 174.700 0.163 0.000 1.035 121 T CA -0.623 61.551 62.100 0.124 0.000 0.941 121 T CB -0.634 68.297 68.868 0.106 0.000 1.026 121 T HN 0.392 nan 8.240 nan 0.000 0.533 122 Y N 3.295 123.657 120.300 0.102 0.000 2.610 122 Y HA 0.375 4.919 4.550 -0.010 0.000 0.332 122 Y C 0.143 176.093 175.900 0.083 0.000 1.201 122 Y CA -0.710 57.463 58.100 0.121 0.000 1.465 122 Y CB 0.396 38.923 38.460 0.113 0.000 1.283 122 Y HN 0.061 nan 8.280 nan 0.000 0.563 123 R N 4.850 124.901 120.500 -0.749 0.000 2.483 123 R HA 0.154 4.488 4.340 -0.010 0.000 0.303 123 R C -1.422 174.389 176.300 -0.816 0.000 0.987 123 R CA -1.042 54.704 56.100 -0.590 0.000 0.881 123 R CB 1.110 31.265 30.300 -0.242 0.000 1.177 123 R HN 0.654 nan 8.270 nan 0.000 0.451 124 D N 2.748 122.799 120.400 -0.583 0.000 2.424 124 D HA 0.009 4.644 4.640 -0.010 0.000 0.244 124 D C 0.662 176.897 176.300 -0.109 0.000 1.134 124 D CA 0.215 54.077 54.000 -0.230 0.000 0.881 124 D CB 1.136 41.954 40.800 0.029 0.000 1.191 124 D HN 0.494 nan 8.370 nan 0.000 0.445 125 L N 3.055 124.258 121.223 -0.034 0.000 2.607 125 L HA 0.165 4.499 4.340 -0.010 0.000 0.228 125 L C 0.474 177.357 176.870 0.022 0.000 1.123 125 L CA -0.192 54.647 54.840 -0.003 0.000 0.890 125 L CB -0.005 42.067 42.059 0.021 0.000 1.103 125 L HN 0.400 nan 8.230 nan 0.000 0.468 126 R N 1.428 121.951 120.500 0.038 0.000 3.022 126 R HA -0.202 4.132 4.340 -0.010 0.000 0.248 126 R C -0.306 176.018 176.300 0.041 0.000 0.874 126 R CA 0.720 56.846 56.100 0.043 0.000 0.626 126 R CB -1.303 29.014 30.300 0.029 0.000 1.255 126 R HN 0.263 nan 8.270 nan 0.000 0.496 127 K N 0.074 120.506 120.400 0.053 0.000 2.584 127 K HA 0.410 4.724 4.320 -0.010 0.000 0.260 127 K C -0.401 176.234 176.600 0.059 0.000 0.949 127 K CA -0.046 56.269 56.287 0.046 0.000 0.888 127 K CB 1.354 33.880 32.500 0.043 0.000 1.330 127 K HN 0.250 nan 8.250 nan 0.000 0.432 128 G N 1.208 110.034 108.800 0.042 0.000 2.488 128 G HA2 0.654 4.608 3.960 -0.010 0.000 0.318 128 G HA3 0.654 4.608 3.960 -0.010 0.000 0.318 128 G C -0.723 174.189 174.900 0.020 0.000 1.188 128 G CA -0.624 44.501 45.100 0.042 0.000 0.944 128 G HN 0.488 nan 8.290 nan 0.000 0.495 129 V N -3.569 116.345 119.914 0.000 0.000 2.623 129 V HA 0.776 4.890 4.120 -0.010 0.000 0.304 129 V C -0.633 175.327 176.094 -0.223 0.000 1.054 129 V CA -1.301 60.941 62.300 -0.096 0.000 0.882 129 V CB 0.443 32.222 31.823 -0.074 0.000 1.002 129 V HN 1.239 nan 8.190 nan 0.000 0.424 130 Y N 1.757 121.906 120.300 -0.251 0.000 2.328 130 Y HA 0.813 5.357 4.550 -0.010 0.000 0.336 130 Y C -0.451 175.219 175.900 -0.384 0.000 0.960 130 Y CA -1.235 56.691 58.100 -0.289 0.000 1.134 130 Y CB 2.067 40.432 38.460 -0.158 0.000 1.166 130 Y HN 0.824 nan 8.280 nan 0.000 0.464 131 V N 6.937 126.510 119.914 -0.568 0.000 2.320 131 V HA 0.276 4.390 4.120 -0.010 0.000 0.268 131 V C -2.857 173.090 176.094 -0.245 0.000 1.021 131 V CA -2.292 59.691 62.300 -0.529 0.000 0.813 131 V CB 0.985 32.177 31.823 -1.051 0.000 1.054 131 V HN 0.832 nan 8.190 nan 0.000 0.444 132 P HA 0.557 nan 4.420 nan 0.000 0.276 132 P C -1.147 176.216 177.300 0.106 0.000 1.244 132 P CA -0.102 62.971 63.100 -0.046 0.000 0.801 132 P CB 0.738 32.397 31.700 -0.068 0.000 1.006 138 W N 1.173 122.430 121.300 -0.071 0.000 3.127 138 W HA 0.613 5.270 4.660 -0.006 0.000 0.330 138 W C -1.619 174.798 176.519 -0.170 0.000 1.187 138 W CA -0.563 56.609 57.345 -0.288 0.000 1.198 138 W CB 1.384 30.341 29.460 -0.838 0.000 1.408 138 W HN 0.947 nan 8.180 nan 0.000 0.529 139 E N 2.176 122.442 120.200 0.110 0.000 2.343 139 E HA 0.876 5.220 4.350 -0.010 0.000 0.270 139 E C -0.603 176.160 176.600 0.272 0.000 0.895 139 E CA -0.929 55.474 56.400 0.003 0.000 0.767 139 E CB 2.646 32.316 29.700 -0.050 0.000 1.248 139 E HN 0.788 nan 8.360 nan 0.000 0.440 140 G N 0.847 109.791 108.800 0.239 0.000 2.554 140 G HA2 0.351 4.305 3.960 -0.010 0.000 0.306 140 G HA3 0.351 4.305 3.960 -0.010 0.000 0.306 140 G C -1.580 173.433 174.900 0.189 0.000 1.320 140 G CA -0.851 44.407 45.100 0.263 0.000 0.800 140 G HN 0.514 nan 8.290 nan 0.000 0.481 141 E N 0.011 120.316 120.200 0.175 0.000 2.183 141 E HA 0.477 4.822 4.350 -0.010 0.000 0.271 141 E C -0.535 176.181 176.600 0.193 0.000 0.919 141 E CA -0.634 55.859 56.400 0.155 0.000 0.781 141 E CB 2.658 32.437 29.700 0.131 0.000 1.140 141 E HN 0.263 nan 8.360 nan 0.000 0.402 142 L N 1.983 123.308 121.223 0.170 0.000 2.371 142 L HA 0.585 4.920 4.340 -0.010 0.000 0.272 142 L C 0.640 177.615 176.870 0.176 0.000 1.124 142 L CA -0.023 54.919 54.840 0.170 0.000 0.816 142 L CB 0.946 43.081 42.059 0.126 0.000 1.129 142 L HN 0.717 nan 8.230 nan 0.000 0.448 143 G N 0.533 109.444 108.800 0.184 0.000 2.606 143 G HA2 0.563 4.517 3.960 -0.010 0.000 0.300 143 G HA3 0.563 4.517 3.960 -0.010 0.000 0.300 143 G C -1.194 173.758 174.900 0.085 0.000 1.360 143 G CA -0.198 44.945 45.100 0.072 0.000 0.783 143 G HN 0.549 nan 8.290 nan 0.000 0.484 144 T N -1.940 112.597 114.554 -0.029 0.000 2.924 144 T HA 0.779 5.123 4.350 -0.010 0.000 0.291 144 T C -1.315 173.443 174.700 0.095 0.000 1.045 144 T CA -0.603 61.533 62.100 0.060 0.000 1.015 144 T CB 2.808 71.689 68.868 0.021 0.000 1.103 144 T HN 0.610 nan 8.240 nan 0.000 0.496 145 D N -0.192 120.307 120.400 0.165 0.000 2.692 145 D HA 0.334 4.968 4.640 -0.010 0.000 0.290 145 D C -0.943 175.443 176.300 0.143 0.000 1.281 145 D CA -0.670 53.446 54.000 0.194 0.000 0.804 145 D CB 1.761 42.760 40.800 0.331 0.000 1.331 145 D HN 0.684 nan 8.370 nan 0.000 0.432 146 L N 0.898 122.196 121.223 0.125 0.000 2.367 146 L HA 0.497 4.831 4.340 -0.010 0.000 0.275 146 L C -0.155 176.773 176.870 0.097 0.000 1.129 146 L CA -0.527 54.367 54.840 0.090 0.000 0.839 146 L CB 1.013 43.115 42.059 0.071 0.000 1.133 146 L HN 0.059 nan 8.230 nan 0.000 0.453 147 V N 2.260 122.232 119.914 0.096 0.000 2.638 147 V HA 0.519 4.633 4.120 -0.010 0.000 0.306 147 V C -0.292 175.850 176.094 0.081 0.000 1.052 147 V CA -0.378 61.983 62.300 0.101 0.000 0.885 147 V CB 2.116 34.035 31.823 0.160 0.000 0.999 147 V HN 0.856 nan 8.190 nan 0.000 0.424 148 S N 4.078 119.803 115.700 0.041 0.000 2.632 148 S HA 0.746 5.210 4.470 -0.010 0.000 0.289 148 S C -0.809 173.792 174.600 0.001 0.000 1.115 148 S CA -0.603 57.615 58.200 0.030 0.000 0.889 148 S CB 2.011 65.220 63.200 0.015 0.000 1.116 148 S HN 0.558 nan 8.310 nan 0.000 0.486 149 I N 2.548 123.122 120.570 0.008 0.000 2.495 149 I HA 0.275 4.439 4.170 -0.010 0.000 0.277 149 I C -2.113 173.999 176.117 -0.009 0.000 1.045 149 I CA -2.196 59.105 61.300 0.000 0.000 1.135 149 I CB 1.756 39.765 38.000 0.014 0.000 1.241 149 I HN 0.375 nan 8.210 nan 0.000 0.469 150 P HA -0.183 nan 4.420 nan 0.000 0.215 150 P C 0.653 177.775 177.300 -0.297 0.000 1.157 150 P CA 1.568 64.553 63.100 -0.191 0.000 0.874 150 P CB 0.048 31.596 31.700 -0.255 0.000 0.790 151 H N -1.023 118.074 119.070 0.045 0.000 2.638 151 H HA 0.479 5.044 4.556 0.014 0.000 0.293 151 H C 1.048 176.412 175.328 0.061 0.000 1.316 151 H CA 0.143 56.222 56.048 0.052 0.000 1.099 151 H CB -0.264 29.529 29.762 0.051 0.000 1.515 151 H HN 0.147 nan 8.280 nan 0.000 0.505 152 G N 1.054 109.918 108.800 0.108 0.000 3.195 152 G HA2 0.289 4.243 3.960 -0.010 0.000 0.217 152 G HA3 0.289 4.243 3.960 -0.010 0.000 0.217 152 G C -2.610 172.350 174.900 0.099 0.000 1.166 152 G CA -1.079 44.089 45.100 0.113 0.000 0.812 152 G HN -0.041 nan 8.290 nan 0.000 0.617 153 P HA 0.144 nan 4.420 nan 0.000 0.271 153 P C -0.771 176.553 177.300 0.041 0.000 1.218 153 P CA -0.226 62.922 63.100 0.080 0.000 0.780 153 P CB 0.965 32.707 31.700 0.070 0.000 0.901 154 N N 2.232 120.950 118.700 0.030 0.000 3.178 154 N HA 0.204 4.938 4.740 -0.010 0.000 0.300 154 N C -0.468 175.046 175.510 0.007 0.000 1.242 154 N CA -0.249 52.808 53.050 0.012 0.000 1.192 154 N CB -0.907 37.584 38.487 0.007 0.000 1.463 154 N HN 0.210 nan 8.380 nan 0.000 0.539 155 V N -1.905 118.010 119.914 0.003 0.000 3.160 155 V HA 0.742 4.856 4.120 -0.010 0.000 0.310 155 V C -0.131 175.957 176.094 -0.010 0.000 1.181 155 V CA -0.816 61.478 62.300 -0.009 0.000 1.047 155 V CB 1.763 33.569 31.823 -0.027 0.000 1.068 155 V HN 0.112 nan 8.190 nan 0.000 0.441 156 T N 1.065 115.610 114.554 -0.017 0.000 2.876 156 T HA 0.770 5.115 4.350 -0.010 0.000 0.289 156 T C -0.961 173.719 174.700 -0.033 0.000 1.014 156 T CA -0.434 61.660 62.100 -0.008 0.000 0.986 156 T CB 1.757 70.628 68.868 0.006 0.000 1.021 156 T HN 0.806 nan 8.240 nan 0.000 0.458 157 V N 2.435 122.330 119.914 -0.031 0.000 2.789 157 V HA 0.548 4.662 4.120 -0.010 0.000 0.311 157 V C -0.167 175.909 176.094 -0.030 0.000 1.073 157 V CA -1.109 61.140 62.300 -0.086 0.000 0.921 157 V CB 2.211 33.896 31.823 -0.230 0.000 1.009 157 V HN 0.758 nan 8.190 nan 0.000 0.426 158 R N 3.028 123.504 120.500 -0.039 0.000 2.196 158 R HA 0.704 5.038 4.340 -0.010 0.000 0.340 158 R C -0.350 175.952 176.300 0.004 0.000 1.043 158 R CA 0.046 56.149 56.100 0.005 0.000 0.883 158 R CB 0.654 30.954 30.300 -0.001 0.000 1.078 158 R HN 0.884 nan 8.270 nan 0.000 0.462 159 A N 4.154 127.021 122.820 0.079 0.000 2.384 159 A HA 0.425 4.739 4.320 -0.010 0.000 0.312 159 A C -0.857 176.843 177.584 0.193 0.000 1.113 159 A CA -1.069 51.041 52.037 0.122 0.000 0.779 159 A CB 1.091 20.238 19.000 0.246 0.000 1.307 159 A HN 0.774 nan 8.150 nan 0.000 0.436 160 N N 0.514 119.329 118.700 0.191 0.000 2.458 160 N HA 0.260 4.994 4.740 -0.010 0.000 0.258 160 N C -0.837 174.861 175.510 0.314 0.000 1.219 160 N CA 0.788 53.964 53.050 0.208 0.000 0.902 160 N CB 0.358 38.948 38.487 0.171 0.000 1.076 160 N HN 0.507 nan 8.380 nan 0.000 0.455 161 I N 0.949 121.661 120.570 0.236 0.000 2.499 161 I HA 0.315 4.479 4.170 -0.010 0.000 0.288 161 I C -0.269 175.912 176.117 0.107 0.000 1.048 161 I CA -1.014 60.361 61.300 0.126 0.000 1.062 161 I CB 1.895 39.949 38.000 0.090 0.000 1.238 161 I HN 0.364 nan 8.210 nan 0.000 0.426 162 A N 5.205 128.023 122.820 -0.003 0.000 2.279 162 A HA 0.750 5.064 4.320 -0.010 0.000 0.306 162 A C 0.229 177.796 177.584 -0.028 0.000 1.300 162 A CA -0.424 51.652 52.037 0.064 0.000 0.925 162 A CB 0.460 19.526 19.000 0.110 0.000 1.152 162 A HN 0.795 nan 8.150 nan 0.000 0.544 163 A N 4.064 126.954 122.820 0.117 0.000 2.343 163 A HA 0.537 4.851 4.320 -0.010 0.000 0.305 163 A C 0.096 177.738 177.584 0.096 0.000 1.308 163 A CA -0.368 51.741 52.037 0.120 0.000 0.949 163 A CB -0.522 18.565 19.000 0.145 0.000 1.148 163 A HN 0.772 nan 8.150 nan 0.000 0.545 164 I N 3.598 124.190 120.570 0.037 0.000 2.494 164 I HA 0.023 4.187 4.170 -0.010 0.000 0.289 164 I C 1.571 177.757 176.117 0.116 0.000 1.106 164 I CA 0.267 61.623 61.300 0.094 0.000 1.369 164 I CB 0.608 38.621 38.000 0.021 0.000 1.410 164 I HN 0.814 nan 8.210 nan 0.000 0.523 165 T N 0.895 115.519 114.554 0.115 0.000 3.040 165 T HA 0.129 4.473 4.350 -0.010 0.000 0.252 165 T C 0.468 175.213 174.700 0.074 0.000 1.064 165 T CA 0.067 62.203 62.100 0.059 0.000 1.110 165 T CB 0.261 69.153 68.868 0.040 0.000 0.921 165 T HN 0.516 nan 8.240 nan 0.000 0.480 166 E N 1.061 121.330 120.200 0.116 0.000 2.390 166 E HA 0.600 4.944 4.350 -0.010 0.000 0.277 166 E C -1.514 175.176 176.600 0.149 0.000 0.939 166 E CA -0.603 55.871 56.400 0.122 0.000 0.769 166 E CB 2.133 31.874 29.700 0.068 0.000 1.251 166 E HN 0.299 nan 8.360 nan 0.000 0.450 167 S N 2.134 117.938 115.700 0.173 0.000 2.552 167 S HA 0.608 5.072 4.470 -0.010 0.000 0.272 167 S C -1.776 172.934 174.600 0.184 0.000 1.150 167 S CA -1.074 57.219 58.200 0.155 0.000 0.849 167 S CB 1.464 64.718 63.200 0.091 0.000 1.113 167 S HN 0.393 nan 8.310 nan 0.000 0.458 168 D N 0.562 121.058 120.400 0.160 0.000 2.593 168 D HA 0.436 5.070 4.640 -0.010 0.000 0.251 168 D C -0.568 175.839 176.300 0.179 0.000 1.140 168 D CA -0.346 53.737 54.000 0.140 0.000 0.855 168 D CB 1.130 41.961 40.800 0.053 0.000 1.267 168 D HN 0.726 nan 8.370 nan 0.000 0.532 169 K N 2.171 122.697 120.400 0.210 0.000 3.016 169 K HA -0.256 4.058 4.320 -0.010 0.000 0.262 169 K C 0.252 177.026 176.600 0.291 0.000 1.043 169 K CA 0.502 56.928 56.287 0.231 0.000 0.761 169 K CB -1.118 31.473 32.500 0.152 0.000 1.230 169 K HN 0.462 nan 8.250 nan 0.000 0.485 170 F N -0.006 120.000 119.950 0.093 0.000 2.298 170 F HA 0.243 4.767 4.527 -0.006 0.000 0.282 170 F C 0.657 176.408 175.800 -0.083 0.000 1.045 170 F CA 0.116 58.116 58.000 -0.000 0.000 1.280 170 F CB 0.308 39.185 39.000 -0.205 0.000 1.114 170 F HN -0.059 nan 8.300 nan 0.000 0.546 171 F N 1.974 121.943 119.950 0.032 0.000 2.450 171 F HA 0.288 4.807 4.527 -0.012 0.000 0.339 171 F C 0.103 175.843 175.800 -0.099 0.000 1.146 171 F CA -0.308 57.538 58.000 -0.256 0.000 1.267 171 F CB 0.265 39.077 39.000 -0.315 0.000 1.178 171 F HN -0.270 nan 8.300 nan 0.000 0.585 172 I N 2.063 122.468 120.570 -0.275 0.000 2.404 172 I HA 0.160 4.324 4.170 -0.010 0.000 0.293 172 I C -0.203 175.572 176.117 -0.570 0.000 0.992 172 I CA -0.995 60.119 61.300 -0.310 0.000 1.149 172 I CB 1.369 39.213 38.000 -0.260 0.000 1.315 172 I HN 0.496 nan 8.210 nan 0.000 0.446 173 N N 4.384 122.488 118.700 -0.994 0.000 2.440 173 N HA 0.105 4.839 4.740 -0.010 0.000 0.265 173 N C 0.957 176.144 175.510 -0.539 0.000 1.239 173 N CA 1.565 53.936 53.050 -1.132 0.000 0.909 173 N CB 0.607 38.286 38.487 -1.345 0.000 1.066 173 N HN 0.882 nan 8.380 nan 0.000 0.474 174 G N 1.853 110.405 108.800 -0.413 0.000 2.179 174 G HA2 -0.337 3.617 3.960 -0.010 0.000 0.260 174 G HA3 -0.337 3.617 3.960 -0.010 0.000 0.260 174 G C 1.030 175.793 174.900 -0.228 0.000 0.977 174 G CA 0.935 45.885 45.100 -0.250 0.000 0.641 174 G HN 0.884 nan 8.290 nan 0.000 0.533 175 S N 0.053 115.545 115.700 -0.347 0.000 2.453 175 S HA 0.001 4.465 4.470 -0.010 0.000 0.231 175 S C 1.367 175.823 174.600 -0.240 0.000 1.005 175 S CA 1.353 59.379 58.200 -0.290 0.000 0.949 175 S CB -0.214 62.636 63.200 -0.582 0.000 0.774 175 S HN 1.664 nan 8.310 nan 0.000 0.510 176 N N 0.562 119.043 118.700 -0.366 0.000 2.850 176 N HA -0.118 4.616 4.740 -0.010 0.000 0.249 176 N C -0.420 174.743 175.510 -0.578 0.000 1.060 176 N CA 1.416 54.250 53.050 -0.361 0.000 0.825 176 N CB -1.847 36.534 38.487 -0.176 0.000 1.132 176 N HN 0.884 nan 8.380 nan 0.000 0.564 177 W N -0.925 120.107 121.300 -0.447 0.000 2.706 177 W HA 0.701 5.347 4.660 -0.023 0.000 0.346 177 W C 0.174 176.592 176.519 -0.168 0.000 1.071 177 W CA -0.676 56.439 57.345 -0.385 0.000 1.206 177 W CB 0.577 29.886 29.460 -0.252 0.000 1.413 177 W HN -0.073 nan 8.180 nan 0.000 0.542 178 E N 1.092 121.434 120.200 0.236 0.000 2.562 178 E HA 0.365 4.709 4.350 -0.010 0.000 0.214 178 E C 0.521 177.339 176.600 0.364 0.000 0.979 178 E CA 0.054 56.541 56.400 0.145 0.000 1.002 178 E CB 1.373 31.083 29.700 0.017 0.000 1.048 178 E HN 0.658 nan 8.360 nan 0.000 0.488 179 G N -0.169 108.936 108.800 0.508 0.000 2.550 179 G HA2 0.573 4.527 3.960 -0.010 0.000 0.293 179 G HA3 0.573 4.527 3.960 -0.010 0.000 0.293 179 G C -1.624 173.341 174.900 0.108 0.000 1.402 179 G CA -0.777 44.511 45.100 0.314 0.000 0.784 179 G HN 0.003 nan 8.290 nan 0.000 0.482 180 I N 0.112 120.669 120.570 -0.021 0.000 2.582 180 I HA 0.398 4.562 4.170 -0.010 0.000 0.292 180 I C -1.205 174.919 176.117 0.012 0.000 1.066 180 I CA -0.827 60.394 61.300 -0.132 0.000 1.053 180 I CB 2.348 40.265 38.000 -0.138 0.000 1.241 180 I HN 0.359 nan 8.210 nan 0.000 0.421 181 L N 6.033 127.227 121.223 -0.050 0.000 2.313 181 L HA 0.564 4.898 4.340 -0.010 0.000 0.273 181 L C 0.268 177.087 176.870 -0.086 0.000 1.028 181 L CA -0.030 54.785 54.840 -0.042 0.000 0.871 181 L CB 0.868 42.783 42.059 -0.239 0.000 1.242 181 L HN 0.619 nan 8.230 nan 0.000 0.434 182 G N 5.030 113.830 108.800 -0.000 0.000 2.367 182 G HA2 0.325 4.279 3.960 -0.010 0.000 0.280 182 G HA3 0.325 4.279 3.960 -0.010 0.000 0.280 182 G C 0.490 175.375 174.900 -0.025 0.000 1.175 182 G CA -0.339 44.756 45.100 -0.009 0.000 1.001 182 G HN 0.741 nan 8.290 nan 0.000 0.437 183 L N 1.967 123.138 121.223 -0.087 0.000 2.607 183 L HA 0.248 4.582 4.340 -0.010 0.000 0.228 183 L C 1.966 178.810 176.870 -0.044 0.000 1.123 183 L CA -0.090 54.667 54.840 -0.139 0.000 0.890 183 L CB -0.042 41.757 42.059 -0.433 0.000 1.103 183 L HN 0.591 nan 8.230 nan 0.000 0.468 184 A N -0.809 121.967 122.820 -0.074 0.000 2.296 184 A HA 0.366 4.680 4.320 -0.010 0.000 0.276 184 A C -0.642 176.717 177.584 -0.374 0.000 1.356 184 A CA -0.064 51.764 52.037 -0.348 0.000 0.825 184 A CB -0.010 18.837 19.000 -0.255 0.000 1.308 184 A HN 0.083 nan 8.150 nan 0.000 0.515 185 Y N -2.055 118.123 120.300 -0.204 0.000 2.374 185 Y HA 0.443 4.989 4.550 -0.008 0.000 0.322 185 Y C 1.613 177.493 175.900 -0.033 0.000 1.275 185 Y CA 0.168 58.217 58.100 -0.086 0.000 1.307 185 Y CB 1.127 39.539 38.460 -0.079 0.000 1.282 185 Y HN 0.650 nan 8.280 nan 0.000 0.509 186 A N 0.542 123.477 122.820 0.191 0.000 1.978 186 A HA -0.241 4.073 4.320 -0.010 0.000 0.220 186 A C 2.002 179.642 177.584 0.092 0.000 1.170 186 A CA 1.943 54.049 52.037 0.115 0.000 0.636 186 A CB -0.801 18.262 19.000 0.105 0.000 0.810 186 A HN 0.974 nan 8.150 nan 0.000 0.448 187 E N 0.211 120.478 120.200 0.112 0.000 2.114 187 E HA -0.225 4.119 4.350 -0.010 0.000 0.199 187 E C 1.573 178.223 176.600 0.083 0.000 1.008 187 E CA 1.811 58.268 56.400 0.095 0.000 0.810 187 E CB -0.287 29.491 29.700 0.131 0.000 0.739 187 E HN 0.843 nan 8.360 nan 0.000 0.456 188 I N -2.459 118.136 120.570 0.041 0.000 3.928 188 I HA 0.393 4.557 4.170 -0.010 0.000 0.335 188 I C 0.558 176.669 176.117 -0.010 0.000 1.325 188 I CA -0.512 60.771 61.300 -0.029 0.000 1.107 188 I CB 0.356 38.192 38.000 -0.274 0.000 1.014 188 I HN -0.071 nan 8.210 nan 0.000 0.400 189 A N 2.118 124.956 122.820 0.029 0.000 2.445 189 A HA 0.516 4.830 4.320 -0.010 0.000 0.242 189 A C 0.134 177.752 177.584 0.056 0.000 1.075 189 A CA -0.214 51.857 52.037 0.057 0.000 0.777 189 A CB 0.328 19.373 19.000 0.076 0.000 1.013 189 A HN 0.348 nan 8.150 nan 0.000 0.493 190 R N 1.808 122.352 120.500 0.074 0.000 2.474 190 R HA 0.386 4.720 4.340 -0.010 0.000 0.295 190 R C -2.308 174.027 176.300 0.058 0.000 0.980 190 R CA -2.328 53.794 56.100 0.037 0.000 0.934 190 R CB 0.621 30.910 30.300 -0.019 0.000 1.101 190 R HN 0.434 nan 8.270 nan 0.000 0.469 191 P HA -0.041 nan 4.420 nan 0.000 0.227 191 P C -0.520 176.787 177.300 0.011 0.000 1.161 191 P CA 0.971 64.069 63.100 -0.003 0.000 0.788 191 P CB 0.409 32.107 31.700 -0.003 0.000 0.822 192 D N -2.516 117.901 120.400 0.028 0.000 2.921 192 D HA 0.083 4.718 4.640 -0.010 0.000 0.329 192 D C -0.240 176.084 176.300 0.040 0.000 1.293 192 D CA -0.575 53.443 54.000 0.030 0.000 0.964 192 D CB -0.538 40.275 40.800 0.022 0.000 1.435 192 D HN -0.245 nan 8.370 nan 0.000 0.548 193 D N -1.040 119.383 120.400 0.038 0.000 2.340 193 D HA -0.023 4.611 4.640 -0.010 0.000 0.220 193 D C 1.292 177.619 176.300 0.044 0.000 1.039 193 D CA 0.751 54.778 54.000 0.045 0.000 0.866 193 D CB -0.307 40.516 40.800 0.040 0.000 0.913 193 D HN 0.271 nan 8.370 nan 0.000 0.523 194 S N -0.283 115.440 115.700 0.039 0.000 2.461 194 S HA -0.036 4.428 4.470 -0.010 0.000 0.228 194 S C 0.950 175.577 174.600 0.045 0.000 1.005 194 S CA -0.434 57.787 58.200 0.036 0.000 0.942 194 S CB -0.552 62.665 63.200 0.028 0.000 0.776 194 S HN 0.225 nan 8.310 nan 0.000 0.514 195 L N 3.379 124.636 121.223 0.056 0.000 2.454 195 L HA 0.330 4.665 4.340 -0.010 0.000 0.284 195 L C 0.246 177.163 176.870 0.079 0.000 1.139 195 L CA -0.058 54.825 54.840 0.071 0.000 0.911 195 L CB -0.229 41.883 42.059 0.089 0.000 1.262 195 L HN 0.284 nan 8.230 nan 0.000 0.453 196 E N 6.407 126.647 120.200 0.067 0.000 2.480 196 E HA 0.073 4.417 4.350 -0.010 0.000 0.258 196 E C -2.147 174.505 176.600 0.085 0.000 0.984 196 E CA -1.411 55.028 56.400 0.064 0.000 0.930 196 E CB 0.597 30.318 29.700 0.036 0.000 0.936 196 E HN 0.432 nan 8.360 nan 0.000 0.466 197 P HA -0.026 nan 4.420 nan 0.000 0.272 197 P C -0.041 177.330 177.300 0.118 0.000 1.230 197 P CA -0.127 63.047 63.100 0.124 0.000 0.788 197 P CB 0.395 32.157 31.700 0.102 0.000 0.949 198 F N 1.673 121.630 119.950 0.011 0.000 2.065 198 F HA -0.264 4.259 4.527 -0.007 0.000 0.298 198 F C 2.007 177.765 175.800 -0.070 0.000 1.112 198 F CA 1.604 59.556 58.000 -0.081 0.000 1.212 198 F CB -0.634 38.230 39.000 -0.226 0.000 0.975 198 F HN 0.200 nan 8.300 nan 0.000 0.476 199 F N 1.312 121.214 119.950 -0.080 0.000 2.171 199 F HA -0.180 4.339 4.527 -0.012 0.000 0.300 199 F C 1.989 177.691 175.800 -0.164 0.000 1.090 199 F CA 2.158 60.062 58.000 -0.160 0.000 1.293 199 F CB -0.624 38.343 39.000 -0.054 0.000 1.013 199 F HN 0.038 nan 8.300 nan 0.000 0.486 200 D N -0.904 119.538 120.400 0.070 0.000 2.104 200 D HA -0.194 4.440 4.640 -0.010 0.000 0.194 200 D C 2.358 178.584 176.300 -0.124 0.000 0.994 200 D CA 1.828 55.840 54.000 0.020 0.000 0.830 200 D CB -0.272 40.566 40.800 0.063 0.000 0.959 200 D HN 0.147 nan 8.370 nan 0.000 0.452 201 S N 0.178 115.758 115.700 -0.200 0.000 2.368 201 S HA -0.143 4.321 4.470 -0.010 0.000 0.225 201 S C 1.814 176.189 174.600 -0.374 0.000 1.030 201 S CA 0.465 58.512 58.200 -0.254 0.000 0.999 201 S CB -0.320 62.725 63.200 -0.258 0.000 0.844 201 S HN 0.189 nan 8.310 nan 0.000 0.459 202 L N 1.910 122.765 121.223 -0.613 0.000 2.017 202 L HA -0.056 4.278 4.340 -0.010 0.000 0.208 202 L C 2.221 178.818 176.870 -0.455 0.000 1.073 202 L CA 1.614 56.058 54.840 -0.661 0.000 0.745 202 L CB -0.712 40.754 42.059 -0.988 0.000 0.894 202 L HN 0.122 nan 8.230 nan 0.000 0.432 203 V N -0.135 119.527 119.914 -0.420 0.000 2.295 203 V HA -0.317 3.798 4.120 -0.010 0.000 0.246 203 V C 2.614 178.606 176.094 -0.171 0.000 1.049 203 V CA 2.231 64.390 62.300 -0.235 0.000 1.024 203 V CB -0.659 31.112 31.823 -0.086 0.000 0.648 203 V HN 0.471 nan 8.190 nan 0.000 0.447 204 K N -0.444 119.864 120.400 -0.154 0.000 2.097 204 K HA -0.177 4.138 4.320 -0.010 0.000 0.206 204 K C 2.124 178.629 176.600 -0.157 0.000 1.049 204 K CA 1.446 57.658 56.287 -0.124 0.000 0.933 204 K CB -0.151 32.295 32.500 -0.091 0.000 0.717 204 K HN 0.548 nan 8.250 nan 0.000 0.442 205 Q N 0.059 119.749 119.800 -0.185 0.000 2.424 205 Q HA -0.008 4.326 4.340 -0.010 0.000 0.204 205 Q C 0.663 176.545 176.000 -0.197 0.000 0.933 205 Q CA 0.691 56.390 55.803 -0.174 0.000 0.929 205 Q CB 0.717 29.358 28.738 -0.162 0.000 1.037 205 Q HN 0.329 nan 8.270 nan 0.000 0.511 206 T N -4.142 110.276 114.554 -0.226 0.000 2.773 206 T HA 0.282 4.627 4.350 -0.010 0.000 0.278 206 T C -0.038 174.501 174.700 -0.269 0.000 1.011 206 T CA -0.767 61.206 62.100 -0.212 0.000 1.014 206 T CB 0.945 69.730 68.868 -0.138 0.000 1.293 206 T HN 0.030 nan 8.240 nan 0.000 0.554 207 H N -0.956 118.087 119.070 -0.045 0.000 2.524 207 H HA 0.448 4.998 4.556 -0.010 0.000 0.280 207 H C 0.250 175.573 175.328 -0.009 0.000 1.018 207 H CA -0.193 55.842 56.048 -0.022 0.000 1.165 207 H CB -0.039 29.717 29.762 -0.010 0.000 1.411 207 H HN 0.255 nan 8.280 nan 0.000 0.569 208 V N 3.458 123.391 119.914 0.031 0.000 2.493 208 V HA 0.011 4.125 4.120 -0.010 0.000 0.292 208 V C -1.801 174.328 176.094 0.058 0.000 1.016 208 V CA -1.390 60.929 62.300 0.032 0.000 1.097 208 V CB 0.437 32.218 31.823 -0.069 0.000 0.947 208 V HN 0.206 nan 8.190 nan 0.000 0.479 209 P HA 0.009 nan 4.420 nan 0.000 0.267 209 P C -0.028 177.405 177.300 0.221 0.000 1.200 209 P CA -0.118 63.077 63.100 0.157 0.000 0.772 209 P CB 0.286 32.092 31.700 0.177 0.000 0.855 210 N N 3.108 121.941 118.700 0.221 0.000 2.971 210 N HA 0.214 4.949 4.740 -0.010 0.000 0.294 210 N C -0.931 174.772 175.510 0.322 0.000 1.210 210 N CA 0.352 53.605 53.050 0.338 0.000 1.157 210 N CB -1.169 37.464 38.487 0.242 0.000 1.450 210 N HN 0.341 nan 8.380 nan 0.000 0.527 211 L N 2.077 123.547 121.223 0.412 0.000 2.731 211 L HA 0.538 4.872 4.340 -0.010 0.000 0.256 211 L C -1.816 175.218 176.870 0.273 0.000 0.947 211 L CA -0.881 54.061 54.840 0.171 0.000 0.914 211 L CB 0.926 43.038 42.059 0.088 0.000 1.470 211 L HN 0.190 nan 8.230 nan 0.000 0.421 212 F N 1.147 121.039 119.950 -0.098 0.000 2.662 212 F HA 0.923 5.443 4.527 -0.012 0.000 0.312 212 F C -1.143 174.573 175.800 -0.139 0.000 1.113 212 F CA -0.416 57.524 58.000 -0.100 0.000 0.951 212 F CB 1.757 40.652 39.000 -0.175 0.000 1.344 212 F HN 0.451 nan 8.300 nan 0.000 0.462 213 S N 1.295 116.990 115.700 -0.009 0.000 2.549 213 S HA 0.831 5.295 4.470 -0.010 0.000 0.280 213 S C -1.637 172.945 174.600 -0.030 0.000 1.109 213 S CA -0.846 57.221 58.200 -0.222 0.000 0.905 213 S CB 1.837 64.734 63.200 -0.505 0.000 1.081 213 S HN 0.865 nan 8.310 nan 0.000 0.477 214 L N 2.006 123.174 121.223 -0.092 0.000 2.349 214 L HA 0.547 4.881 4.340 -0.010 0.000 0.278 214 L C -0.281 176.613 176.870 0.040 0.000 0.996 214 L CA -0.413 54.428 54.840 0.002 0.000 0.825 214 L CB 1.933 43.992 42.059 -0.002 0.000 1.243 214 L HN 0.783 nan 8.230 nan 0.000 0.412 215 Q N 4.973 124.855 119.800 0.136 0.000 2.431 215 Q HA 0.478 4.812 4.340 -0.010 0.000 0.249 215 Q C -1.490 174.477 176.000 -0.054 0.000 1.025 215 Q CA -0.560 55.331 55.803 0.148 0.000 0.835 215 Q CB 1.024 29.873 28.738 0.185 0.000 1.207 215 Q HN 0.618 nan 8.270 nan 0.000 0.490 216 L N 3.559 124.697 121.223 -0.142 0.000 2.275 216 L HA 0.330 4.664 4.340 -0.010 0.000 0.288 216 L C 0.404 177.223 176.870 -0.084 0.000 1.046 216 L CA -0.738 53.883 54.840 -0.365 0.000 0.805 216 L CB 1.155 42.841 42.059 -0.621 0.000 1.193 216 L HN 0.799 nan 8.230 nan 0.000 0.426 217 c N 1.715 120.330 118.600 0.025 0.000 2.865 217 c HA 0.367 4.931 4.570 -0.010 0.000 0.280 217 c C 1.537 175.698 174.090 0.119 0.000 1.255 217 c CA 0.323 56.697 56.329 0.074 0.000 1.705 217 c CB -0.635 41.909 42.510 0.057 0.000 2.080 217 c HN 1.183 nan 8.230 nan 0.000 0.591 218 G N 1.221 110.170 108.800 0.248 0.000 2.539 218 G HA2 -0.004 3.950 3.960 -0.010 0.000 0.256 218 G HA3 -0.004 3.950 3.960 -0.010 0.000 0.256 218 G C 0.635 175.584 174.900 0.082 0.000 1.233 218 G CA 0.249 45.452 45.100 0.172 0.000 0.936 218 G HN 0.788 nan 8.290 nan 0.000 0.571 219 A N -1.231 121.617 122.820 0.047 0.000 2.051 219 A HA 0.802 5.116 4.320 -0.010 0.000 0.218 219 A C 2.417 180.010 177.584 0.014 0.000 1.575 219 A CA 2.106 54.160 52.037 0.029 0.000 0.700 219 A CB -0.484 18.538 19.000 0.036 0.000 1.245 219 A HN 3.071 nan 8.150 nan 0.000 0.536 228 V N 1.811 121.719 119.914 -0.010 0.000 2.547 228 V HA 0.656 4.770 4.120 -0.010 0.000 0.299 228 V C -0.017 176.071 176.094 -0.010 0.000 1.040 228 V CA -0.721 61.573 62.300 -0.010 0.000 0.913 228 V CB 1.527 33.347 31.823 -0.006 0.000 0.992 228 V HN 0.574 nan 8.190 nan 0.000 0.449 229 L N 4.858 126.073 121.223 -0.013 0.000 2.578 229 L HA 0.207 4.541 4.340 -0.010 0.000 0.279 229 L C 0.849 177.714 176.870 -0.008 0.000 1.227 229 L CA 0.758 55.591 54.840 -0.012 0.000 0.900 229 L CB 0.250 42.299 42.059 -0.017 0.000 1.144 229 L HN 0.833 nan 8.230 nan 0.000 0.496 230 A N 4.149 126.966 122.820 -0.005 0.000 2.540 230 A HA 0.303 4.617 4.320 -0.010 0.000 0.239 230 A C 0.532 178.108 177.584 -0.013 0.000 1.061 230 A CA -0.072 51.964 52.037 -0.002 0.000 0.758 230 A CB -0.192 18.813 19.000 0.009 0.000 0.991 230 A HN 0.788 nan 8.150 nan 0.000 0.502 231 S N 0.301 115.994 115.700 -0.011 0.000 2.545 231 S HA 0.466 4.930 4.470 -0.010 0.000 0.275 231 S C 0.209 174.789 174.600 -0.035 0.000 1.299 231 S CA -0.268 57.919 58.200 -0.022 0.000 1.048 231 S CB 0.908 64.104 63.200 -0.006 0.000 0.938 231 S HN 1.197 nan 8.310 nan 0.000 0.496 232 V N 0.590 120.455 119.914 -0.082 0.000 2.815 232 V HA 1.044 5.158 4.120 -0.010 0.000 0.314 232 V C 0.342 176.432 176.094 -0.006 0.000 1.064 232 V CA -0.734 61.531 62.300 -0.059 0.000 0.952 232 V CB 1.387 33.089 31.823 -0.201 0.000 1.020 232 V HN 0.852 nan 8.190 nan 0.000 0.439 233 G N 0.161 109.027 108.800 0.110 0.000 2.630 233 G HA2 0.943 4.897 3.960 -0.010 0.000 0.296 233 G HA3 0.943 4.897 3.960 -0.010 0.000 0.296 233 G C -0.356 174.660 174.900 0.194 0.000 1.285 233 G CA -0.417 44.748 45.100 0.108 0.000 0.958 233 G HN 1.613 nan 8.290 nan 0.000 0.479 234 G N -1.327 107.527 108.800 0.090 0.000 2.428 234 G HA2 0.563 4.517 3.960 -0.010 0.000 0.304 234 G HA3 0.563 4.517 3.960 -0.010 0.000 0.304 234 G C -1.349 173.544 174.900 -0.011 0.000 1.303 234 G CA -0.208 44.895 45.100 0.004 0.000 0.825 234 G HN 1.120 nan 8.290 nan 0.000 0.484 235 S N -0.273 115.416 115.700 -0.018 0.000 2.538 235 S HA 0.640 5.104 4.470 -0.010 0.000 0.288 235 S C -0.532 174.084 174.600 0.026 0.000 1.108 235 S CA -0.502 57.708 58.200 0.016 0.000 0.971 235 S CB 1.726 64.949 63.200 0.039 0.000 1.041 235 S HN 0.755 nan 8.310 nan 0.000 0.483 236 M N 4.598 124.217 119.600 0.031 0.000 2.072 236 M HA 0.461 4.935 4.480 -0.010 0.000 0.331 236 M C -1.644 174.705 176.300 0.081 0.000 1.004 236 M CA -0.714 54.613 55.300 0.044 0.000 0.952 236 M CB 0.159 32.756 32.600 -0.006 0.000 1.511 236 M HN 0.452 nan 8.290 nan 0.000 0.422 237 I N 7.028 127.652 120.570 0.091 0.000 2.301 237 I HA 0.288 4.452 4.170 -0.010 0.000 0.292 237 I C -0.179 175.985 176.117 0.078 0.000 1.046 237 I CA -0.375 60.941 61.300 0.028 0.000 1.282 237 I CB 0.102 38.031 38.000 -0.119 0.000 1.409 237 I HN 0.714 nan 8.210 nan 0.000 0.484 238 I N 5.052 125.716 120.570 0.157 0.000 2.331 238 I HA 0.423 4.587 4.170 -0.010 0.000 0.292 238 I C 1.136 177.422 176.117 0.282 0.000 0.998 238 I CA 0.007 61.475 61.300 0.281 0.000 1.267 238 I CB 1.380 39.536 38.000 0.261 0.000 1.386 238 I HN 0.849 nan 8.210 nan 0.000 0.476 239 G N 3.832 112.833 108.800 0.336 0.000 2.132 239 G HA2 -0.022 3.932 3.960 -0.010 0.000 0.234 239 G HA3 -0.022 3.932 3.960 -0.010 0.000 0.234 239 G C 0.207 175.270 174.900 0.271 0.000 0.989 239 G CA -0.164 45.120 45.100 0.307 0.000 0.676 239 G HN 1.260 nan 8.290 nan 0.000 0.522 240 G N -1.334 107.492 108.800 0.044 0.000 2.325 240 G HA2 0.546 4.500 3.960 -0.010 0.000 0.295 240 G HA3 0.546 4.500 3.960 -0.010 0.000 0.295 240 G C -1.459 173.230 174.900 -0.352 0.000 1.274 240 G CA -0.354 44.701 45.100 -0.076 0.000 0.857 240 G HN 0.811 nan 8.290 nan 0.000 0.499 241 I N 0.999 121.425 120.570 -0.239 0.000 2.436 241 I HA 0.341 4.505 4.170 -0.010 0.000 0.289 241 I C -1.320 174.759 176.117 -0.062 0.000 1.010 241 I CA -0.652 60.590 61.300 -0.098 0.000 1.098 241 I CB 2.173 40.154 38.000 -0.031 0.000 1.266 241 I HN 0.378 nan 8.210 nan 0.000 0.434 242 D N 5.501 125.888 120.400 -0.023 0.000 2.454 242 D HA 0.179 4.813 4.640 -0.010 0.000 0.225 242 D C 1.061 177.351 176.300 -0.018 0.000 1.081 242 D CA -0.174 53.856 54.000 0.051 0.000 0.864 242 D CB 0.680 41.475 40.800 -0.008 0.000 1.040 242 D HN 0.481 nan 8.370 nan 0.000 0.517 243 H N 1.630 120.745 119.070 0.075 0.000 2.489 243 H HA -0.112 4.438 4.556 -0.009 0.000 0.293 243 H C 1.781 176.917 175.328 -0.320 0.000 1.066 243 H CA 1.338 57.307 56.048 -0.131 0.000 1.305 243 H CB 0.351 30.053 29.762 -0.100 0.000 1.386 243 H HN 0.413 nan 8.280 nan 0.000 0.551 244 S N 0.599 116.255 115.700 -0.074 0.000 2.515 244 S HA -0.015 4.449 4.470 -0.010 0.000 0.231 244 S C 1.938 176.430 174.600 -0.179 0.000 0.987 244 S CA 0.262 58.394 58.200 -0.114 0.000 0.936 244 S CB -0.430 62.745 63.200 -0.042 0.000 0.766 244 S HN 0.310 nan 8.310 nan 0.000 0.528 245 L N 0.101 121.153 121.223 -0.284 0.000 2.509 245 L HA 0.282 4.617 4.340 -0.010 0.000 0.222 245 L C 0.486 177.210 176.870 -0.244 0.000 1.123 245 L CA 0.013 54.630 54.840 -0.371 0.000 0.856 245 L CB -0.267 41.316 42.059 -0.793 0.000 0.985 245 L HN 0.601 nan 8.230 nan 0.000 0.456 246 Y N -2.098 118.028 120.300 -0.291 0.000 2.615 246 Y HA 0.640 5.182 4.550 -0.013 0.000 0.341 246 Y C -0.338 175.545 175.900 -0.028 0.000 1.089 246 Y CA -1.586 56.450 58.100 -0.106 0.000 1.049 246 Y CB 0.946 39.397 38.460 -0.015 0.000 1.296 246 Y HN -0.098 nan 8.280 nan 0.000 0.470 247 T N -0.568 114.032 114.554 0.077 0.000 2.912 247 T HA 0.801 5.145 4.350 -0.010 0.000 0.288 247 T C 0.389 175.177 174.700 0.146 0.000 1.030 247 T CA -0.152 61.951 62.100 0.004 0.000 1.020 247 T CB 1.076 69.951 68.868 0.011 0.000 1.056 247 T HN 2.294 nan 8.240 nan 0.000 0.480 248 G N 1.633 110.491 108.800 0.096 0.000 2.553 248 G HA2 -0.065 3.889 3.960 -0.010 0.000 0.242 248 G HA3 -0.065 3.889 3.960 -0.010 0.000 0.242 248 G C -0.221 174.813 174.900 0.225 0.000 1.277 248 G CA -0.268 44.918 45.100 0.144 0.000 0.910 248 G HN 1.220 nan 8.290 nan 0.000 0.576 249 S N -0.437 115.382 115.700 0.199 0.000 2.578 249 S HA 0.655 5.119 4.470 -0.010 0.000 0.283 249 S C 0.413 175.026 174.600 0.021 0.000 1.195 249 S CA -0.545 57.717 58.200 0.104 0.000 1.050 249 S CB 1.423 64.614 63.200 -0.015 0.000 1.012 249 S HN 0.630 nan 8.310 nan 0.000 0.511 250 L N 2.396 123.505 121.223 -0.191 0.000 2.290 250 L HA 0.342 4.677 4.340 -0.010 0.000 0.284 250 L C -1.095 175.352 176.870 -0.705 0.000 1.078 250 L CA -0.199 54.353 54.840 -0.479 0.000 0.815 250 L CB 0.510 42.202 42.059 -0.612 0.000 1.162 250 L HN 0.658 nan 8.230 nan 0.000 0.435 251 W N 2.965 123.791 121.300 -0.790 0.000 2.573 251 W HA 0.439 5.092 4.660 -0.012 0.000 0.326 251 W C -0.753 175.082 176.519 -1.140 0.000 1.049 251 W CA -0.213 56.502 57.345 -1.050 0.000 1.220 251 W CB 1.232 29.712 29.460 -1.634 0.000 1.373 251 W HN 0.218 nan 8.180 nan 0.000 0.507 252 Y N 1.571 121.695 120.300 -0.294 0.000 2.377 252 Y HA 0.506 5.050 4.550 -0.009 0.000 0.339 252 Y C 0.492 176.607 175.900 0.359 0.000 1.011 252 Y CA -0.787 57.313 58.100 -0.000 0.000 1.093 252 Y CB 2.222 40.643 38.460 -0.066 0.000 1.201 252 Y HN 0.126 nan 8.280 nan 0.000 0.455 253 T N 5.653 120.544 114.554 0.561 0.000 2.829 253 T HA 0.457 4.801 4.350 -0.010 0.000 0.280 253 T C -2.856 172.010 174.700 0.276 0.000 0.999 253 T CA -2.561 59.811 62.100 0.453 0.000 0.983 253 T CB 0.960 70.048 68.868 0.366 0.000 0.968 253 T HN 0.274 nan 8.240 nan 0.000 0.446 254 P HA 0.263 nan 4.420 nan 0.000 0.271 254 P C -0.338 177.055 177.300 0.154 0.000 1.216 254 P CA -0.236 62.956 63.100 0.153 0.000 0.776 254 P CB 0.495 32.269 31.700 0.122 0.000 0.881 255 I N 3.711 124.373 120.570 0.152 0.000 2.494 255 I HA 0.080 4.244 4.170 -0.010 0.000 0.289 255 I C 2.179 178.381 176.117 0.143 0.000 1.106 255 I CA 0.046 61.456 61.300 0.185 0.000 1.369 255 I CB 0.312 38.451 38.000 0.233 0.000 1.410 255 I HN 0.426 nan 8.210 nan 0.000 0.523 256 R N 5.782 126.379 120.500 0.162 0.000 2.081 256 R HA 0.003 4.337 4.340 -0.010 0.000 0.235 256 R C 0.787 177.148 176.300 0.102 0.000 1.131 256 R CA 1.303 57.482 56.100 0.131 0.000 0.960 256 R CB 0.272 30.667 30.300 0.159 0.000 0.856 256 R HN 0.621 nan 8.270 nan 0.000 0.436 257 R N -0.406 120.189 120.500 0.158 0.000 2.643 257 R HA 0.130 4.464 4.340 -0.010 0.000 0.269 257 R C -1.579 174.797 176.300 0.127 0.000 1.037 257 R CA -0.550 55.592 56.100 0.070 0.000 0.894 257 R CB 1.654 31.922 30.300 -0.053 0.000 1.238 257 R HN 0.074 nan 8.270 nan 0.000 0.459 258 E N 4.279 124.391 120.200 -0.145 0.000 1.932 258 E HA 0.107 4.451 4.350 -0.010 0.000 0.259 258 E C -0.330 176.175 176.600 -0.157 0.000 1.099 258 E CA -0.102 55.948 56.400 -0.583 0.000 0.970 258 E CB 0.321 29.398 29.700 -1.037 0.000 1.143 258 E HN 0.460 nan 8.360 nan 0.000 0.441 259 W N 1.383 122.591 121.300 -0.153 0.000 4.502 259 W HA 0.188 4.844 4.660 -0.007 0.000 0.167 259 W C -0.157 176.321 176.519 -0.068 0.000 3.423 259 W CA -0.334 56.977 57.345 -0.057 0.000 1.274 259 W CB -0.717 28.705 29.460 -0.064 0.000 2.073 259 W HN 0.027 nan 8.180 nan 0.000 0.398 260 Y N 0.897 120.899 120.300 -0.498 0.000 2.258 260 Y HA 0.177 4.721 4.550 -0.011 0.000 0.345 260 Y C 0.053 175.853 175.900 -0.167 0.000 1.303 260 Y CA 0.050 57.894 58.100 -0.427 0.000 1.537 260 Y CB -0.095 37.956 38.460 -0.682 0.000 1.383 260 Y HN -0.130 nan 8.280 nan 0.000 0.606 261 Y N 0.916 121.390 120.300 0.289 0.000 2.594 261 Y HA 0.103 4.648 4.550 -0.008 0.000 0.344 261 Y C 0.416 176.446 175.900 0.216 0.000 1.185 261 Y CA -0.283 58.009 58.100 0.320 0.000 1.565 261 Y CB -0.261 38.420 38.460 0.369 0.000 1.415 261 Y HN 0.424 nan 8.280 nan 0.000 0.488 262 E N 3.201 123.591 120.200 0.316 0.000 2.259 262 E HA 0.492 4.837 4.350 -0.010 0.000 0.281 262 E C -0.846 175.894 176.600 0.234 0.000 1.027 262 E CA -0.619 55.935 56.400 0.257 0.000 0.838 262 E CB 0.910 30.851 29.700 0.401 0.000 1.066 262 E HN 0.434 nan 8.360 nan 0.000 0.401 263 V N 1.505 121.523 119.914 0.174 0.000 3.158 263 V HA 0.596 4.710 4.120 -0.010 0.000 0.311 263 V C -0.726 175.431 176.094 0.105 0.000 1.181 263 V CA -1.075 61.309 62.300 0.139 0.000 1.054 263 V CB 1.806 33.701 31.823 0.120 0.000 1.085 263 V HN 0.523 nan 8.190 nan 0.000 0.446 264 I N 1.985 122.601 120.570 0.076 0.000 2.406 264 I HA 0.520 4.684 4.170 -0.010 0.000 0.290 264 I C -0.294 175.827 176.117 0.007 0.000 0.999 264 I CA -0.684 60.653 61.300 0.061 0.000 1.124 264 I CB 1.395 39.436 38.000 0.069 0.000 1.289 264 I HN 0.589 nan 8.210 nan 0.000 0.441 265 I N 6.472 127.053 120.570 0.020 0.000 2.353 265 I HA 0.199 4.363 4.170 -0.010 0.000 0.293 265 I C 1.112 177.270 176.117 0.067 0.000 0.992 265 I CA -0.268 61.013 61.300 -0.032 0.000 1.268 265 I CB 1.733 39.699 38.000 -0.056 0.000 1.387 265 I HN 0.486 nan 8.210 nan 0.000 0.478 266 V N 2.553 122.473 119.914 0.010 0.000 3.604 266 V HA 0.445 4.559 4.120 -0.010 0.000 0.277 266 V C 0.475 176.606 176.094 0.062 0.000 1.399 266 V CA -0.004 62.340 62.300 0.074 0.000 1.034 266 V CB 0.039 31.872 31.823 0.017 0.000 0.824 266 V HN 0.856 nan 8.190 nan 0.000 0.439 267 R N -0.078 120.353 120.500 -0.115 0.000 2.664 267 R HA 0.615 4.949 4.340 -0.010 0.000 0.260 267 R C -2.450 173.611 176.300 -0.398 0.000 1.062 267 R CA 0.056 55.999 56.100 -0.262 0.000 0.902 267 R CB 2.615 32.615 30.300 -0.499 0.000 1.258 267 R HN 0.345 nan 8.270 nan 0.000 0.465 268 V N 2.314 121.929 119.914 -0.499 0.000 2.808 268 V HA 0.670 4.784 4.120 -0.010 0.000 0.308 268 V C -1.481 174.527 176.094 -0.143 0.000 1.099 268 V CA -0.318 61.793 62.300 -0.315 0.000 0.920 268 V CB 2.042 33.574 31.823 -0.485 0.000 1.014 268 V HN 0.920 nan 8.190 nan 0.000 0.425 269 E N 6.813 126.987 120.200 -0.044 0.000 2.288 269 E HA 0.645 4.989 4.350 -0.010 0.000 0.268 269 E C -1.420 175.173 176.600 -0.013 0.000 0.885 269 E CA -1.123 55.264 56.400 -0.022 0.000 0.767 269 E CB 2.707 32.410 29.700 0.004 0.000 1.220 269 E HN 0.559 nan 8.360 nan 0.000 0.427 270 I N 2.154 122.722 120.570 -0.003 0.000 2.362 270 I HA 0.207 4.372 4.170 -0.010 0.000 0.289 270 I C -0.096 176.043 176.117 0.038 0.000 0.994 270 I CA -1.065 60.247 61.300 0.020 0.000 1.158 270 I CB 0.444 38.451 38.000 0.012 0.000 1.315 270 I HN 0.644 nan 8.210 nan 0.000 0.451 271 N N 5.129 123.867 118.700 0.064 0.000 2.699 271 N HA -0.211 4.523 4.740 -0.010 0.000 0.256 271 N C 1.240 176.775 175.510 0.042 0.000 0.993 271 N CA 1.337 54.426 53.050 0.065 0.000 0.759 271 N CB -0.765 37.767 38.487 0.075 0.000 0.906 271 N HN 1.130 nan 8.380 nan 0.000 0.541 272 G N -1.280 107.539 108.800 0.032 0.000 2.245 272 G HA2 -0.391 3.563 3.960 -0.010 0.000 0.264 272 G HA3 -0.391 3.563 3.960 -0.010 0.000 0.264 272 G C 0.031 174.935 174.900 0.007 0.000 0.985 272 G CA 0.862 45.975 45.100 0.022 0.000 0.625 272 G HN 0.747 nan 8.290 nan 0.000 0.536 273 Q N 1.474 121.278 119.800 0.006 0.000 2.314 273 Q HA 0.511 4.845 4.340 -0.010 0.000 0.257 273 Q C -0.139 175.850 176.000 -0.019 0.000 0.975 273 Q CA -0.465 55.335 55.803 -0.006 0.000 0.933 273 Q CB 0.931 29.668 28.738 -0.001 0.000 1.195 273 Q HN 0.265 nan 8.270 nan 0.000 0.426 274 D N 3.669 124.048 120.400 -0.034 0.000 2.425 274 D HA -0.043 4.591 4.640 -0.010 0.000 0.247 274 D C 0.493 176.784 176.300 -0.015 0.000 1.147 274 D CA 0.278 54.250 54.000 -0.047 0.000 0.879 274 D CB 0.839 41.597 40.800 -0.070 0.000 1.179 274 D HN 0.811 nan 8.370 nan 0.000 0.456 275 L N 3.165 124.396 121.223 0.013 0.000 2.465 275 L HA -0.060 4.274 4.340 -0.010 0.000 0.224 275 L C 1.205 178.107 176.870 0.053 0.000 1.145 275 L CA 0.371 55.241 54.840 0.051 0.000 0.834 275 L CB -0.400 41.729 42.059 0.117 0.000 0.944 275 L HN 0.595 nan 8.230 nan 0.000 0.451 276 K N 0.002 120.429 120.400 0.045 0.000 3.035 276 K HA -0.205 4.109 4.320 -0.010 0.000 0.262 276 K C -0.132 176.461 176.600 -0.012 0.000 1.024 276 K CA 0.647 56.939 56.287 0.009 0.000 0.748 276 K CB -1.552 30.939 32.500 -0.015 0.000 1.247 276 K HN 0.344 nan 8.250 nan 0.000 0.482 277 M N 0.560 120.158 119.600 -0.005 0.000 2.409 277 M HA 0.145 4.619 4.480 -0.010 0.000 0.329 277 M C 0.476 176.620 176.300 -0.260 0.000 1.180 277 M CA -0.766 54.435 55.300 -0.166 0.000 1.053 277 M CB 0.827 33.259 32.600 -0.279 0.000 1.586 277 M HN 0.006 nan 8.290 nan 0.000 0.461 278 D N 1.406 121.658 120.400 -0.247 0.000 2.487 278 D HA -0.034 4.600 4.640 -0.010 0.000 0.243 278 D C 1.056 177.131 176.300 -0.375 0.000 1.154 278 D CA -0.131 53.733 54.000 -0.227 0.000 0.876 278 D CB 0.949 41.643 40.800 -0.176 0.000 1.161 278 D HN 0.850 nan 8.370 nan 0.000 0.478 279 c N 3.885 122.330 118.600 -0.258 0.000 2.422 279 c HA -0.021 4.543 4.570 -0.010 0.000 0.286 279 c C 2.063 176.045 174.090 -0.180 0.000 1.412 279 c CA -0.070 56.119 56.329 -0.233 0.000 1.786 279 c CB -0.674 41.860 42.510 0.041 0.000 1.835 279 c HN 0.618 nan 8.230 nan 0.000 0.533 280 K N 1.005 121.317 120.400 -0.147 0.000 2.152 280 K HA -0.121 4.193 4.320 -0.010 0.000 0.206 280 K C 2.077 178.627 176.600 -0.084 0.000 1.048 280 K CA 1.551 57.794 56.287 -0.073 0.000 0.933 280 K CB -0.188 32.272 32.500 -0.067 0.000 0.721 280 K HN 0.600 nan 8.250 nan 0.000 0.447 281 E N 0.103 120.155 120.200 -0.246 0.000 2.204 281 E HA -0.159 4.185 4.350 -0.010 0.000 0.194 281 E C 1.761 178.339 176.600 -0.037 0.000 0.989 281 E CA 1.105 57.384 56.400 -0.203 0.000 0.824 281 E CB -0.140 29.365 29.700 -0.324 0.000 0.756 281 E HN 0.426 nan 8.360 nan 0.000 0.477 282 Y N 0.949 121.276 120.300 0.045 0.000 2.439 282 Y HA -0.016 4.529 4.550 -0.009 0.000 0.292 282 Y C 1.249 177.184 175.900 0.058 0.000 1.130 282 Y CA 0.575 58.697 58.100 0.038 0.000 1.254 282 Y CB -0.064 38.397 38.460 0.001 0.000 1.000 282 Y HN 0.032 nan 8.280 nan 0.000 0.554 283 N N -1.060 117.760 118.700 0.200 0.000 2.480 283 N HA 0.005 4.739 4.740 -0.010 0.000 0.281 283 N C -1.200 174.417 175.510 0.178 0.000 1.381 283 N CA -0.112 53.033 53.050 0.159 0.000 0.903 283 N CB 0.213 38.782 38.487 0.136 0.000 1.274 283 N HN 0.206 nan 8.380 nan 0.000 0.505 284 Y N 2.576 122.901 120.300 0.042 0.000 2.417 284 Y HA 0.213 4.757 4.550 -0.010 0.000 0.336 284 Y C 0.552 176.472 175.900 0.032 0.000 0.961 284 Y CA -1.059 57.059 58.100 0.031 0.000 1.215 284 Y CB 0.647 39.112 38.460 0.009 0.000 1.120 284 Y HN 0.008 nan 8.280 nan 0.000 0.499 285 D N 4.360 124.577 120.400 -0.306 0.000 2.340 285 D HA 0.097 4.732 4.640 -0.010 0.000 0.217 285 D C -0.471 175.859 176.300 0.051 0.000 1.081 285 D CA 0.052 53.996 54.000 -0.094 0.000 0.842 285 D CB 0.262 40.980 40.800 -0.136 0.000 0.934 285 D HN 0.666 nan 8.370 nan 0.000 0.511 286 K N -1.925 118.493 120.400 0.030 0.000 2.642 286 K HA 0.519 4.833 4.320 -0.010 0.000 0.290 286 K C -1.702 174.910 176.600 0.020 0.000 1.006 286 K CA -0.840 55.489 56.287 0.070 0.000 0.869 286 K CB 1.143 33.695 32.500 0.085 0.000 1.499 286 K HN -0.181 nan 8.250 nan 0.000 0.403 287 S N 0.924 116.649 115.700 0.041 0.000 2.532 287 S HA 0.699 5.163 4.470 -0.010 0.000 0.299 287 S C -0.711 173.900 174.600 0.018 0.000 1.105 287 S CA -0.843 57.370 58.200 0.021 0.000 1.018 287 S CB 0.706 63.935 63.200 0.050 0.000 1.021 287 S HN 0.594 nan 8.310 nan 0.000 0.483 288 I N -0.787 119.777 120.570 -0.009 0.000 2.969 288 I HA 0.794 4.958 4.170 -0.010 0.000 0.307 288 I C -1.396 174.780 176.117 0.098 0.000 1.149 288 I CA -1.261 60.060 61.300 0.035 0.000 1.008 288 I CB 1.909 39.854 38.000 -0.092 0.000 1.232 288 I HN 0.275 nan 8.210 nan 0.000 0.435 289 V N 2.722 122.756 119.914 0.200 0.000 2.350 289 V HA 0.445 4.559 4.120 -0.010 0.000 0.276 289 V C -0.956 175.298 176.094 0.266 0.000 1.028 289 V CA 0.067 62.505 62.300 0.230 0.000 0.860 289 V CB 0.929 32.891 31.823 0.230 0.000 0.990 289 V HN 0.766 nan 8.190 nan 0.000 0.453 290 D N 2.866 123.376 120.400 0.184 0.000 2.476 290 D HA 0.234 4.868 4.640 -0.010 0.000 0.251 290 D C 0.985 177.347 176.300 0.103 0.000 1.291 290 D CA -0.031 54.054 54.000 0.142 0.000 0.939 290 D CB 2.026 42.882 40.800 0.093 0.000 1.221 290 D HN 0.456 nan 8.370 nan 0.000 0.567 291 S N 1.444 117.188 115.700 0.073 0.000 2.481 291 S HA 0.019 4.483 4.470 -0.010 0.000 0.231 291 S C 1.837 176.463 174.600 0.043 0.000 0.996 291 S CA 0.682 58.910 58.200 0.047 0.000 0.942 291 S CB 0.042 63.224 63.200 -0.029 0.000 0.768 291 S HN 0.408 nan 8.310 nan 0.000 0.520 292 G N 0.523 109.330 108.800 0.012 0.000 2.920 292 G HA2 0.254 4.209 3.960 -0.010 0.000 0.208 292 G HA3 0.254 4.209 3.960 -0.010 0.000 0.208 292 G C 0.157 175.065 174.900 0.014 0.000 1.159 292 G CA 0.100 45.188 45.100 -0.019 0.000 0.784 292 G HN 0.486 nan 8.290 nan 0.000 0.535 293 T N -0.070 114.509 114.554 0.043 0.000 2.823 293 T HA 0.385 4.730 4.350 -0.010 0.000 0.279 293 T C 1.231 175.971 174.700 0.067 0.000 0.998 293 T CA -0.367 61.760 62.100 0.046 0.000 0.994 293 T CB 2.015 70.904 68.868 0.034 0.000 0.960 293 T HN -0.050 nan 8.240 nan 0.000 0.448 294 T N 2.897 117.488 114.554 0.062 0.000 2.770 294 T HA 0.017 4.361 4.350 -0.010 0.000 0.258 294 T C 1.090 175.826 174.700 0.060 0.000 1.039 294 T CA 0.789 62.933 62.100 0.072 0.000 1.143 294 T CB -0.073 68.830 68.868 0.058 0.000 0.866 294 T HN 0.386 nan 8.240 nan 0.000 0.428 295 N N 1.343 120.061 118.700 0.031 0.000 2.445 295 N HA 0.316 5.051 4.740 -0.010 0.000 0.264 295 N C -0.691 174.824 175.510 0.007 0.000 1.227 295 N CA -0.659 52.393 53.050 0.003 0.000 0.963 295 N CB 0.313 38.782 38.487 -0.030 0.000 1.188 295 N HN 0.095 nan 8.380 nan 0.000 0.491 296 L N 1.485 122.700 121.223 -0.013 0.000 2.369 296 L HA 0.242 4.576 4.340 -0.010 0.000 0.279 296 L C -0.186 176.672 176.870 -0.021 0.000 1.108 296 L CA 0.209 55.043 54.840 -0.010 0.000 0.852 296 L CB -0.189 41.856 42.059 -0.023 0.000 1.169 296 L HN 0.352 nan 8.230 nan 0.000 0.452 297 R N 6.107 126.601 120.500 -0.010 0.000 2.445 297 R HA 0.693 5.027 4.340 -0.010 0.000 0.308 297 R C -1.237 175.071 176.300 0.013 0.000 0.961 297 R CA -0.766 55.322 56.100 -0.020 0.000 0.862 297 R CB 1.432 31.708 30.300 -0.041 0.000 1.144 297 R HN 0.611 nan 8.270 nan 0.000 0.447 298 L N 3.598 124.850 121.223 0.050 0.000 2.354 298 L HA 0.526 4.860 4.340 -0.010 0.000 0.269 298 L C -2.341 174.598 176.870 0.115 0.000 1.005 298 L CA -2.746 52.162 54.840 0.114 0.000 0.819 298 L CB 2.295 44.478 42.059 0.206 0.000 1.311 298 L HN 0.281 nan 8.230 nan 0.000 0.423 299 P HA 0.006 nan 4.420 nan 0.000 0.267 299 P C 0.272 177.688 177.300 0.193 0.000 1.200 299 P CA -0.140 63.053 63.100 0.156 0.000 0.772 299 P CB 0.708 32.551 31.700 0.238 0.000 0.855 300 K N 2.400 122.903 120.400 0.172 0.000 2.049 300 K HA -0.314 4.000 4.320 -0.010 0.000 0.219 300 K C 1.801 178.526 176.600 0.208 0.000 1.056 300 K CA 2.300 58.699 56.287 0.186 0.000 0.946 300 K CB -0.259 32.329 32.500 0.146 0.000 0.723 300 K HN 0.176 nan 8.250 nan 0.000 0.453 301 K N 0.145 120.637 120.400 0.153 0.000 2.147 301 K HA -0.092 4.222 4.320 -0.010 0.000 0.205 301 K C 1.750 178.413 176.600 0.105 0.000 1.049 301 K CA 1.212 57.556 56.287 0.094 0.000 0.936 301 K CB 0.046 32.561 32.500 0.025 0.000 0.722 301 K HN 0.062 nan 8.250 nan 0.000 0.446 302 V N 0.311 120.318 119.914 0.155 0.000 2.407 302 V HA -0.127 3.988 4.120 -0.010 0.000 0.245 302 V C 1.898 178.090 176.094 0.163 0.000 1.041 302 V CA 1.599 64.004 62.300 0.176 0.000 1.040 302 V CB -0.595 31.375 31.823 0.246 0.000 0.671 302 V HN 0.308 nan 8.190 nan 0.000 0.455 303 F N 1.504 121.495 119.950 0.068 0.000 2.065 303 F HA -0.272 4.249 4.527 -0.011 0.000 0.298 303 F C 2.424 178.257 175.800 0.055 0.000 1.112 303 F CA 2.399 60.435 58.000 0.061 0.000 1.212 303 F CB -0.096 38.943 39.000 0.066 0.000 0.975 303 F HN 0.182 nan 8.300 nan 0.000 0.476 304 E N 0.232 120.444 120.200 0.021 0.000 2.051 304 E HA -0.222 4.122 4.350 -0.010 0.000 0.192 304 E C 2.337 178.845 176.600 -0.154 0.000 0.991 304 E CA 1.143 57.480 56.400 -0.106 0.000 0.799 304 E CB -0.453 29.269 29.700 0.036 0.000 0.748 304 E HN 0.538 nan 8.360 nan 0.000 0.449 305 A N 1.209 123.988 122.820 -0.068 0.000 1.933 305 A HA -0.092 4.222 4.320 -0.010 0.000 0.218 305 A C 2.336 179.861 177.584 -0.098 0.000 1.175 305 A CA 1.617 53.618 52.037 -0.061 0.000 0.628 305 A CB -0.579 18.420 19.000 -0.003 0.000 0.814 305 A HN 0.298 nan 8.150 nan 0.000 0.444 306 A N -0.590 122.161 122.820 -0.116 0.000 1.873 306 A HA 0.024 4.339 4.320 -0.010 0.000 0.215 306 A C 2.219 179.685 177.584 -0.197 0.000 1.186 306 A CA 1.690 53.651 52.037 -0.127 0.000 0.616 306 A CB -0.948 17.994 19.000 -0.095 0.000 0.823 306 A HN 0.364 nan 8.150 nan 0.000 0.442 307 V N 0.458 120.153 119.914 -0.364 0.000 2.343 307 V HA -0.282 3.832 4.120 -0.010 0.000 0.247 307 V C 2.546 178.384 176.094 -0.427 0.000 1.051 307 V CA 2.381 64.417 62.300 -0.440 0.000 1.036 307 V CB -0.659 30.772 31.823 -0.654 0.000 0.654 307 V HN 0.666 nan 8.190 nan 0.000 0.451 308 K N -0.051 120.158 120.400 -0.318 0.000 2.020 308 K HA -0.256 4.058 4.320 -0.010 0.000 0.212 308 K C 2.494 178.975 176.600 -0.198 0.000 1.050 308 K CA 2.083 58.221 56.287 -0.248 0.000 0.929 308 K CB -0.384 32.020 32.500 -0.160 0.000 0.714 308 K HN 0.426 nan 8.250 nan 0.000 0.443 309 S N 0.336 115.951 115.700 -0.142 0.000 2.383 309 S HA -0.076 4.388 4.470 -0.010 0.000 0.227 309 S C 1.919 176.485 174.600 -0.056 0.000 1.026 309 S CA 1.027 59.180 58.200 -0.079 0.000 0.981 309 S CB -0.212 62.960 63.200 -0.047 0.000 0.818 309 S HN 0.349 nan 8.310 nan 0.000 0.472 310 I N 0.841 121.364 120.570 -0.078 0.000 2.353 310 I HA -0.114 4.050 4.170 -0.010 0.000 0.248 310 I C 2.578 178.679 176.117 -0.027 0.000 1.119 310 I CA 0.988 62.311 61.300 0.038 0.000 1.417 310 I CB -0.235 37.849 38.000 0.139 0.000 1.078 310 I HN 0.234 nan 8.210 nan 0.000 0.421 311 K N 1.041 121.233 120.400 -0.347 0.000 2.026 311 K HA -0.166 4.148 4.320 -0.010 0.000 0.208 311 K C 2.323 178.875 176.600 -0.081 0.000 1.048 311 K CA 1.604 57.671 56.287 -0.366 0.000 0.929 311 K CB -0.301 31.860 32.500 -0.566 0.000 0.713 311 K HN 0.297 nan 8.250 nan 0.000 0.439 312 A N 1.542 124.309 122.820 -0.088 0.000 1.883 312 A HA -0.195 4.119 4.320 -0.010 0.000 0.217 312 A C 2.382 179.967 177.584 0.003 0.000 1.186 312 A CA 2.141 54.156 52.037 -0.037 0.000 0.624 312 A CB -0.858 18.117 19.000 -0.043 0.000 0.822 312 A HN 0.375 nan 8.150 nan 0.000 0.444 313 A N -0.098 122.738 122.820 0.027 0.000 1.933 313 A HA -0.037 4.277 4.320 -0.010 0.000 0.218 313 A C 2.172 179.775 177.584 0.031 0.000 1.175 313 A CA 2.104 54.169 52.037 0.048 0.000 0.628 313 A CB -0.714 18.344 19.000 0.095 0.000 0.814 313 A HN 1.144 nan 8.150 nan 0.000 0.444 314 S N -0.190 115.542 115.700 0.053 0.000 2.583 314 S HA 0.145 4.609 4.470 -0.010 0.000 0.239 314 S C 1.449 176.084 174.600 0.059 0.000 0.966 314 S CA 0.630 58.821 58.200 -0.015 0.000 0.973 314 S CB -0.418 62.715 63.200 -0.111 0.000 0.794 314 S HN 0.787 nan 8.310 nan 0.000 0.463 315 S N 2.319 118.041 115.700 0.036 0.000 2.368 315 S HA -0.194 4.270 4.470 -0.010 0.000 0.226 315 S C 1.549 176.141 174.600 -0.014 0.000 1.044 315 S CA 1.713 59.926 58.200 0.022 0.000 1.062 315 S CB -2.158 61.042 63.200 -0.001 0.000 0.931 315 S HN 0.893 nan 8.310 nan 0.000 0.440 316 T N 0.669 115.203 114.554 -0.033 0.000 4.052 316 T HA 0.353 4.697 4.350 -0.010 0.000 0.215 316 T C -0.193 174.458 174.700 -0.082 0.000 0.914 316 T CA 0.409 62.477 62.100 -0.052 0.000 1.461 316 T CB -1.312 67.528 68.868 -0.047 0.000 1.233 316 T HN 0.711 nan 8.240 nan 0.000 0.829 317 E N -0.253 119.870 120.200 -0.128 0.000 5.283 317 E HA 0.314 4.658 4.350 -0.010 0.000 0.356 317 E C -0.697 175.648 176.600 -0.425 0.000 1.060 317 E CA 0.067 56.295 56.400 -0.286 0.000 0.937 317 E CB -0.731 28.810 29.700 -0.265 0.000 1.033 317 E HN 0.792 nan 8.360 nan 0.000 0.636 318 K N 3.268 123.396 120.400 -0.454 0.000 2.185 318 K HA 0.786 5.101 4.320 -0.010 0.000 0.269 318 K C -1.036 175.253 176.600 -0.518 0.000 0.987 318 K CA -0.134 55.973 56.287 -0.300 0.000 0.865 318 K CB 0.666 33.099 32.500 -0.112 0.000 1.090 318 K HN 0.229 nan 8.250 nan 0.000 0.450 319 F N 1.611 121.627 119.950 0.111 0.000 2.538 319 F HA 0.522 5.044 4.527 -0.008 0.000 0.325 319 F C -1.911 173.952 175.800 0.105 0.000 1.066 319 F CA -2.493 55.476 58.000 -0.053 0.000 0.946 319 F CB 2.062 40.829 39.000 -0.388 0.000 1.199 319 F HN 0.354 nan 8.300 nan 0.000 0.473 320 P HA 0.070 nan 4.420 nan 0.000 0.268 320 P C 0.263 177.759 177.300 0.326 0.000 1.205 320 P CA -0.161 63.065 63.100 0.209 0.000 0.771 320 P CB 0.598 32.373 31.700 0.125 0.000 0.858 321 D N 1.595 122.199 120.400 0.341 0.000 2.309 321 D HA -0.118 4.516 4.640 -0.010 0.000 0.212 321 D C 1.734 178.224 176.300 0.315 0.000 0.968 321 D CA 1.188 55.446 54.000 0.430 0.000 0.882 321 D CB -0.924 40.051 40.800 0.291 0.000 0.918 321 D HN 0.527 nan 8.370 nan 0.000 0.503 322 G N 0.197 109.131 108.800 0.223 0.000 2.448 322 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.219 322 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.219 322 G C 1.264 176.263 174.900 0.166 0.000 1.127 322 G CA 0.488 45.690 45.100 0.171 0.000 0.766 322 G HN 0.351 nan 8.290 nan 0.000 0.552 323 F N 0.127 120.060 119.950 -0.030 0.000 2.149 323 F HA 0.104 4.624 4.527 -0.012 0.000 0.294 323 F C 2.198 177.876 175.800 -0.204 0.000 1.095 323 F CA 0.734 58.621 58.000 -0.189 0.000 1.276 323 F CB -0.304 38.447 39.000 -0.416 0.000 1.023 323 F HN 0.185 nan 8.300 nan 0.000 0.480 324 W N 0.765 121.921 121.300 -0.240 0.000 2.421 324 W HA -0.045 4.610 4.660 -0.008 0.000 0.270 324 W C 1.801 178.351 176.519 0.051 0.000 1.233 324 W CA 0.546 57.636 57.345 -0.426 0.000 1.226 324 W CB -0.481 28.861 29.460 -0.197 0.000 1.121 324 W HN 0.014 nan 8.180 nan 0.000 0.579 325 L N 0.319 121.715 121.223 0.289 0.000 2.599 325 L HA 0.246 4.580 4.340 -0.010 0.000 0.230 325 L C 1.877 178.865 176.870 0.197 0.000 1.141 325 L CA 0.665 55.674 54.840 0.282 0.000 0.877 325 L CB -0.875 41.308 42.059 0.206 0.000 1.009 325 L HN 0.240 nan 8.230 nan 0.000 0.447 326 G N 0.284 109.175 108.800 0.152 0.000 2.153 326 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.252 326 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.252 326 G C 0.725 175.675 174.900 0.082 0.000 0.994 326 G CA 0.712 45.877 45.100 0.108 0.000 0.698 326 G HN 0.548 nan 8.290 nan 0.000 0.521 327 E N -0.779 119.473 120.200 0.087 0.000 2.127 327 E HA 0.071 4.415 4.350 -0.010 0.000 0.191 327 E C 1.339 177.989 176.600 0.084 0.000 0.964 327 E CA 0.384 56.832 56.400 0.079 0.000 0.832 327 E CB 0.234 29.982 29.700 0.080 0.000 0.790 327 E HN 0.628 nan 8.360 nan 0.000 0.465 328 Q N 0.848 120.712 119.800 0.107 0.000 2.205 328 Q HA 0.520 4.854 4.340 -0.010 0.000 0.249 328 Q C -1.038 175.061 176.000 0.164 0.000 0.948 328 Q CA -0.372 55.499 55.803 0.114 0.000 0.895 328 Q CB 1.582 30.388 28.738 0.114 0.000 1.249 328 Q HN 0.137 nan 8.270 nan 0.000 0.458 329 L N 1.822 123.114 121.223 0.115 0.000 2.331 329 L HA 0.836 5.170 4.340 -0.010 0.000 0.275 329 L C -0.722 176.160 176.870 0.020 0.000 1.022 329 L CA -0.745 54.165 54.840 0.117 0.000 0.812 329 L CB 1.518 43.608 42.059 0.051 0.000 1.257 329 L HN 0.587 nan 8.230 nan 0.000 0.435 330 V N 1.138 121.026 119.914 -0.044 0.000 2.628 330 V HA 0.838 4.952 4.120 -0.010 0.000 0.306 330 V C -0.320 175.596 176.094 -0.296 0.000 1.045 330 V CA -0.656 61.463 62.300 -0.302 0.000 0.905 330 V CB 1.462 32.876 31.823 -0.682 0.000 0.997 330 V HN 1.234 nan 8.190 nan 0.000 0.436 331 c N 5.842 124.155 118.600 -0.477 0.000 2.698 331 c HA 0.712 5.276 4.570 -0.010 0.000 0.309 331 c C -0.286 173.505 174.090 -0.499 0.000 1.186 331 c CA -1.141 54.988 56.329 -0.334 0.000 1.474 331 c CB 0.909 43.297 42.510 -0.203 0.000 2.020 331 c HN 0.971 nan 8.230 nan 0.000 0.474 332 W N 0.132 121.416 121.300 -0.027 0.000 3.583 332 W HA 0.547 5.200 4.660 -0.012 0.000 0.376 332 W C -0.478 176.017 176.519 -0.039 0.000 1.282 332 W CA -0.530 56.801 57.345 -0.024 0.000 0.959 332 W CB 0.539 29.990 29.460 -0.016 0.000 1.968 332 W HN 0.458 nan 8.180 nan 0.000 0.640 333 Q N -0.207 119.739 119.800 0.243 0.000 2.305 333 Q HA 0.409 4.743 4.340 -0.010 0.000 0.271 333 Q C -0.607 175.452 176.000 0.099 0.000 1.046 333 Q CA -0.486 55.387 55.803 0.118 0.000 0.798 333 Q CB 2.429 31.208 28.738 0.067 0.000 1.286 333 Q HN 0.565 nan 8.270 nan 0.000 0.435 334 A N 1.646 124.511 122.820 0.076 0.000 1.978 334 A HA -0.096 4.218 4.320 -0.010 0.000 0.260 334 A C 1.008 178.634 177.584 0.070 0.000 1.340 334 A CA 1.230 53.306 52.037 0.065 0.000 0.740 334 A CB -2.026 17.002 19.000 0.046 0.000 1.189 334 A HN 1.596 nan 8.150 nan 0.000 0.299 335 G N 0.657 109.511 108.800 0.090 0.000 2.198 335 G HA2 -0.137 3.817 3.960 -0.010 0.000 0.260 335 G HA3 -0.137 3.817 3.960 -0.010 0.000 0.260 335 G C 1.121 176.034 174.900 0.022 0.000 1.025 335 G CA 1.521 46.671 45.100 0.084 0.000 0.769 335 G HN 2.517 nan 8.290 nan 0.000 0.507 336 T N -3.121 111.428 114.554 -0.008 0.000 3.060 336 T HA 0.288 4.632 4.350 -0.010 0.000 0.249 336 T C 1.159 175.642 174.700 -0.361 0.000 1.079 336 T CA 0.837 62.889 62.100 -0.080 0.000 1.013 336 T CB 0.262 69.149 68.868 0.032 0.000 0.975 336 T HN 0.417 nan 8.240 nan 0.000 0.518 337 T N 5.752 119.991 114.554 -0.525 0.000 2.800 337 T HA 0.112 4.456 4.350 -0.010 0.000 0.283 337 T C -2.111 171.891 174.700 -1.164 0.000 0.999 337 T CA -0.396 60.945 62.100 -1.264 0.000 1.176 337 T CB 0.493 68.524 68.868 -1.395 0.000 0.973 337 T HN 0.281 nan 8.240 nan 0.000 0.519 338 P HA 0.137 nan 4.420 nan 0.000 0.214 338 P C 0.301 177.414 177.300 -0.313 0.000 1.826 338 P CA -0.439 62.330 63.100 -0.551 0.000 0.977 338 P CB -0.248 31.211 31.700 -0.402 0.000 1.930 339 W N 1.288 122.498 121.300 -0.150 0.000 2.305 339 W HA -0.235 4.419 4.660 -0.011 0.000 0.308 339 W C 1.870 178.427 176.519 0.064 0.000 1.226 339 W CA 0.755 58.086 57.345 -0.023 0.000 1.253 339 W CB -1.278 28.125 29.460 -0.094 0.000 1.146 339 W HN 0.192 nan 8.180 nan 0.000 0.507 340 N N 0.357 119.169 118.700 0.186 0.000 2.364 340 N HA -0.135 4.599 4.740 -0.010 0.000 0.183 340 N C 1.422 176.962 175.510 0.049 0.000 1.022 340 N CA 1.349 54.447 53.050 0.082 0.000 0.883 340 N CB -0.668 37.789 38.487 -0.049 0.000 0.965 340 N HN 0.285 nan 8.380 nan 0.000 0.438 341 I N -0.388 120.176 120.570 -0.010 0.000 2.546 341 I HA -0.091 4.073 4.170 -0.010 0.000 0.255 341 I C 0.006 176.033 176.117 -0.150 0.000 1.163 341 I CA 0.456 61.671 61.300 -0.141 0.000 1.457 341 I CB -0.127 37.700 38.000 -0.288 0.000 1.092 341 I HN -0.114 nan 8.210 nan 0.000 0.434 342 F N 2.686 122.744 119.950 0.179 0.000 2.394 342 F HA 0.345 4.868 4.527 -0.007 0.000 0.340 342 F C -1.877 174.077 175.800 0.257 0.000 1.105 342 F CA -2.776 55.389 58.000 0.275 0.000 1.124 342 F CB 0.169 39.358 39.000 0.314 0.000 1.145 342 F HN -0.205 nan 8.300 nan 0.000 0.505 343 P HA 0.196 nan 4.420 nan 0.000 0.276 343 P C -0.744 176.779 177.300 0.372 0.000 1.252 343 P CA -0.296 62.996 63.100 0.320 0.000 0.802 343 P CB 1.693 33.541 31.700 0.246 0.000 1.035 344 V N -0.298 119.765 119.914 0.248 0.000 2.785 344 V HA 0.490 4.604 4.120 -0.010 0.000 0.300 344 V C 0.024 176.225 176.094 0.178 0.000 1.062 344 V CA -0.569 61.870 62.300 0.231 0.000 1.029 344 V CB 0.423 32.332 31.823 0.142 0.000 1.024 344 V HN 0.299 nan 8.190 nan 0.000 0.477 345 I N 2.934 123.601 120.570 0.161 0.000 2.418 345 I HA 0.404 4.568 4.170 -0.010 0.000 0.287 345 I C -0.057 176.056 176.117 -0.008 0.000 1.008 345 I CA -0.163 61.169 61.300 0.053 0.000 1.104 345 I CB 1.892 39.900 38.000 0.012 0.000 1.264 345 I HN 0.671 nan 8.210 nan 0.000 0.438 346 S N 7.231 122.890 115.700 -0.068 0.000 2.433 346 S HA 0.565 5.029 4.470 -0.010 0.000 0.310 346 S C -0.288 174.176 174.600 -0.227 0.000 1.097 346 S CA -0.572 57.516 58.200 -0.187 0.000 1.103 346 S CB 0.831 63.888 63.200 -0.238 0.000 0.992 346 S HN 0.355 nan 8.310 nan 0.000 0.469 347 L N 4.101 125.128 121.223 -0.327 0.000 2.264 347 L HA 0.447 4.781 4.340 -0.010 0.000 0.289 347 L C -1.076 175.502 176.870 -0.487 0.000 1.044 347 L CA -0.727 53.904 54.840 -0.348 0.000 0.807 347 L CB 0.392 42.239 42.059 -0.353 0.000 1.192 347 L HN 0.592 nan 8.230 nan 0.000 0.425 348 Y N 4.092 124.115 120.300 -0.462 0.000 2.327 348 Y HA 0.449 4.994 4.550 -0.008 0.000 0.336 348 Y C 0.111 175.705 175.900 -0.510 0.000 1.035 348 Y CA -0.340 57.466 58.100 -0.490 0.000 1.165 348 Y CB 0.939 39.171 38.460 -0.381 0.000 1.181 348 Y HN 0.373 nan 8.280 nan 0.000 0.494 349 L N 4.342 125.176 121.223 -0.649 0.000 2.325 349 L HA 0.450 4.784 4.340 -0.010 0.000 0.278 349 L C 0.213 176.861 176.870 -0.370 0.000 1.023 349 L CA -0.981 53.507 54.840 -0.587 0.000 0.811 349 L CB 1.478 42.994 42.059 -0.905 0.000 1.249 349 L HN 0.627 nan 8.230 nan 0.000 0.431 350 M N 1.783 121.312 119.600 -0.120 0.000 2.261 350 M HA 0.111 4.585 4.480 -0.010 0.000 0.350 350 M C 0.549 176.933 176.300 0.140 0.000 1.343 350 M CA 0.422 55.737 55.300 0.025 0.000 1.003 350 M CB 0.490 33.125 32.600 0.060 0.000 1.848 350 M HN 0.731 nan 8.290 nan 0.000 0.456 351 G N 3.511 112.446 108.800 0.225 0.000 2.557 351 G HA2 0.200 4.154 3.960 -0.010 0.000 0.292 351 G HA3 0.200 4.154 3.960 -0.010 0.000 0.292 351 G C 0.049 175.113 174.900 0.273 0.000 1.237 351 G CA -0.471 44.856 45.100 0.379 0.000 0.978 351 G HN 0.909 nan 8.290 nan 0.000 0.498 352 E N -1.592 118.770 120.200 0.270 0.000 2.347 352 E HA -0.007 4.337 4.350 -0.010 0.000 0.196 352 E C 0.254 176.931 176.600 0.127 0.000 1.008 352 E CA 0.316 56.818 56.400 0.170 0.000 0.852 352 E CB 0.243 30.019 29.700 0.127 0.000 0.783 352 E HN 0.081 nan 8.360 nan 0.000 0.505 353 V N 1.813 121.815 119.914 0.147 0.000 2.398 353 V HA 0.025 4.139 4.120 -0.010 0.000 0.286 353 V C 1.063 177.221 176.094 0.107 0.000 1.026 353 V CA -0.415 61.951 62.300 0.111 0.000 0.868 353 V CB 1.409 33.298 31.823 0.110 0.000 0.982 353 V HN 0.191 nan 8.190 nan 0.000 0.443 354 T N 4.471 119.073 114.554 0.080 0.000 1.881 354 T HA -0.339 4.005 4.350 -0.010 0.000 0.144 354 T C 1.077 175.823 174.700 0.076 0.000 1.872 354 T CA 2.694 64.835 62.100 0.069 0.000 0.930 354 T CB -0.554 68.345 68.868 0.052 0.000 0.811 354 T HN 0.957 nan 8.240 nan 0.000 0.402 355 N N 2.268 121.010 118.700 0.070 0.000 2.389 355 N HA 0.219 4.953 4.740 -0.010 0.000 0.237 355 N C -0.200 175.364 175.510 0.090 0.000 1.148 355 N CA -0.095 52.996 53.050 0.068 0.000 0.854 355 N CB -0.032 38.485 38.487 0.051 0.000 1.115 355 N HN 0.678 nan 8.380 nan 0.000 0.492 356 Q N 0.577 120.449 119.800 0.120 0.000 2.333 356 Q HA 0.541 4.875 4.340 -0.010 0.000 0.267 356 Q C -0.906 175.213 176.000 0.199 0.000 1.012 356 Q CA -0.635 55.265 55.803 0.162 0.000 0.824 356 Q CB 1.242 30.092 28.738 0.186 0.000 1.290 356 Q HN 0.375 nan 8.270 nan 0.000 0.449 357 S N 2.600 118.428 115.700 0.214 0.000 2.740 357 S HA 0.887 5.351 4.470 -0.010 0.000 0.300 357 S C -0.963 173.783 174.600 0.242 0.000 1.147 357 S CA -0.739 57.580 58.200 0.199 0.000 0.871 357 S CB 1.119 64.393 63.200 0.125 0.000 1.173 357 S HN 0.659 nan 8.310 nan 0.000 0.510 358 F N -1.316 118.618 119.950 -0.027 0.000 2.662 358 F HA 0.840 5.360 4.527 -0.011 0.000 0.312 358 F C -0.825 174.738 175.800 -0.395 0.000 1.113 358 F CA -1.228 56.606 58.000 -0.277 0.000 0.951 358 F CB 1.379 39.984 39.000 -0.659 0.000 1.344 358 F HN 0.953 nan 8.300 nan 0.000 0.462 359 R N 2.864 123.076 120.500 -0.480 0.000 2.740 359 R HA 0.844 5.179 4.340 -0.010 0.000 0.282 359 R C -1.351 174.635 176.300 -0.523 0.000 0.969 359 R CA -0.908 54.672 56.100 -0.866 0.000 0.918 359 R CB 2.473 31.840 30.300 -1.556 0.000 1.175 359 R HN 1.010 nan 8.270 nan 0.000 0.464 360 I N -0.521 119.691 120.570 -0.598 0.000 2.433 360 I HA 0.480 4.645 4.170 -0.010 0.000 0.292 360 I C -1.143 174.810 176.117 -0.273 0.000 1.001 360 I CA -0.712 60.279 61.300 -0.514 0.000 1.119 360 I CB 2.472 39.871 38.000 -1.001 0.000 1.289 360 I HN 0.517 nan 8.210 nan 0.000 0.438 361 T N 7.827 122.369 114.554 -0.020 0.000 2.786 361 T HA 0.589 4.933 4.350 -0.010 0.000 0.283 361 T C -0.074 174.743 174.700 0.195 0.000 0.992 361 T CA -0.429 61.691 62.100 0.033 0.000 0.954 361 T CB 1.310 70.169 68.868 -0.016 0.000 0.934 361 T HN 0.650 nan 8.240 nan 0.000 0.440 362 I N 1.218 121.892 120.570 0.173 0.000 2.562 362 I HA 0.684 4.848 4.170 -0.010 0.000 0.301 362 I C -0.770 175.439 176.117 0.154 0.000 1.003 362 I CA -1.272 60.128 61.300 0.167 0.000 1.127 362 I CB 1.208 39.333 38.000 0.209 0.000 1.304 362 I HN 0.413 nan 8.210 nan 0.000 0.446 363 L N 4.188 125.443 121.223 0.053 0.000 2.431 363 L HA 0.461 4.795 4.340 -0.010 0.000 0.260 363 L C -1.618 175.111 176.870 -0.235 0.000 1.098 363 L CA -1.685 53.144 54.840 -0.020 0.000 0.800 363 L CB 0.786 42.790 42.059 -0.091 0.000 1.210 363 L HN 0.407 nan 8.230 nan 0.000 0.465 364 P HA -0.136 nan 4.420 nan 0.000 0.220 364 P C 1.019 177.935 177.300 -0.639 0.000 1.148 364 P CA 0.919 63.455 63.100 -0.941 0.000 0.803 364 P CB 0.203 31.756 31.700 -0.245 0.000 0.782 365 Q N -0.619 118.788 119.800 -0.656 0.000 2.297 365 Q HA -0.181 4.153 4.340 -0.010 0.000 0.208 365 Q C 2.087 177.861 176.000 -0.376 0.000 0.981 365 Q CA 1.494 56.812 55.803 -0.808 0.000 0.876 365 Q CB -0.573 27.624 28.738 -0.903 0.000 0.921 365 Q HN 0.457 nan 8.270 nan 0.000 0.446 366 Q N -1.604 118.028 119.800 -0.281 0.000 2.259 366 Q HA -0.037 4.297 4.340 -0.010 0.000 0.201 366 Q C 1.028 177.016 176.000 -0.020 0.000 0.938 366 Q CA 0.859 56.599 55.803 -0.105 0.000 0.872 366 Q CB 0.201 28.918 28.738 -0.036 0.000 0.971 366 Q HN 0.664 nan 8.270 nan 0.000 0.494 367 Y N -1.216 119.068 120.300 -0.027 0.000 2.457 367 Y HA 0.407 4.951 4.550 -0.009 0.000 0.263 367 Y C -0.032 175.840 175.900 -0.046 0.000 1.164 367 Y CA -0.353 57.713 58.100 -0.057 0.000 1.274 367 Y CB 0.035 38.449 38.460 -0.077 0.000 1.097 367 Y HN -0.181 nan 8.280 nan 0.000 0.523 368 L N 4.371 125.550 121.223 -0.073 0.000 2.301 368 L HA 0.477 4.811 4.340 -0.010 0.000 0.278 368 L C -0.319 176.634 176.870 0.138 0.000 1.022 368 L CA -0.964 53.900 54.840 0.040 0.000 0.854 368 L CB 1.112 43.066 42.059 -0.175 0.000 1.226 368 L HN 0.190 nan 8.230 nan 0.000 0.429 369 R N 3.559 124.184 120.500 0.209 0.000 2.368 369 R HA 0.572 4.906 4.340 -0.010 0.000 0.302 369 R C -2.687 173.807 176.300 0.322 0.000 1.002 369 R CA -1.790 54.446 56.100 0.226 0.000 0.929 369 R CB 0.730 31.110 30.300 0.134 0.000 1.073 369 R HN 0.173 nan 8.270 nan 0.000 0.464 370 P HA -0.006 nan 4.420 nan 0.000 0.268 370 P C -0.661 176.681 177.300 0.069 0.000 1.204 370 P CA -0.201 63.018 63.100 0.197 0.000 0.768 370 P CB 1.268 33.066 31.700 0.164 0.000 0.842 381 c N 1.700 120.015 118.600 -0.476 0.000 2.456 381 c HA 0.798 5.363 4.570 -0.010 0.000 0.325 381 c C -0.736 173.003 174.090 -0.584 0.000 1.217 381 c CA -0.671 55.407 56.329 -0.420 0.000 1.687 381 c CB 0.151 42.552 42.510 -0.182 0.000 2.270 381 c HN 0.270 nan 8.230 nan 0.000 0.499 382 Y N -0.143 120.220 120.300 0.106 0.000 2.576 382 Y HA 0.601 5.143 4.550 -0.013 0.000 0.346 382 Y C 0.102 176.105 175.900 0.172 0.000 1.018 382 Y CA -1.105 57.078 58.100 0.139 0.000 1.050 382 Y CB 1.181 39.742 38.460 0.170 0.000 1.280 382 Y HN 0.429 nan 8.280 nan 0.000 0.474 383 K N 1.036 121.627 120.400 0.319 0.000 2.156 383 K HA 0.336 4.650 4.320 -0.010 0.000 0.254 383 K C -1.366 175.375 176.600 0.235 0.000 0.950 383 K CA -0.932 55.507 56.287 0.253 0.000 0.849 383 K CB 1.625 34.214 32.500 0.149 0.000 1.100 383 K HN 0.520 nan 8.250 nan 0.000 0.434 384 F N 2.066 121.930 119.950 -0.143 0.000 2.519 384 F HA 0.078 4.600 4.527 -0.009 0.000 0.375 384 F C 0.562 176.342 175.800 -0.033 0.000 1.084 384 F CA -0.526 57.329 58.000 -0.243 0.000 1.147 384 F CB 0.265 38.836 39.000 -0.716 0.000 1.088 384 F HN 0.626 nan 8.300 nan 0.000 0.555 385 A N 7.837 130.532 122.820 -0.210 0.000 2.640 385 A HA 0.380 4.694 4.320 -0.010 0.000 0.282 385 A C 0.171 177.567 177.584 -0.313 0.000 1.357 385 A CA -0.219 51.718 52.037 -0.166 0.000 0.946 385 A CB -1.068 17.921 19.000 -0.018 0.000 1.065 385 A HN 0.604 nan 8.150 nan 0.000 0.541 386 I N 1.281 121.411 120.570 -0.734 0.000 2.406 386 I HA 0.405 4.570 4.170 -0.010 0.000 0.290 386 I C 0.008 176.054 176.117 -0.118 0.000 0.999 386 I CA -0.340 60.664 61.300 -0.494 0.000 1.124 386 I CB 2.125 39.711 38.000 -0.689 0.000 1.289 386 I HN 0.311 nan 8.210 nan 0.000 0.441 387 S N 4.351 120.029 115.700 -0.036 0.000 2.651 387 S HA 0.468 4.932 4.470 -0.010 0.000 0.279 387 S C -0.949 173.344 174.600 -0.511 0.000 1.148 387 S CA -0.923 57.136 58.200 -0.235 0.000 0.837 387 S CB 2.057 65.164 63.200 -0.155 0.000 1.138 387 S HN 0.641 nan 8.310 nan 0.000 0.478 388 Q N 0.398 119.658 119.800 -0.899 0.000 2.299 388 Q HA 0.601 4.935 4.340 -0.010 0.000 0.246 388 Q C -0.768 175.070 176.000 -0.271 0.000 0.935 388 Q CA -0.292 55.095 55.803 -0.694 0.000 0.887 388 Q CB 1.160 29.459 28.738 -0.732 0.000 1.223 388 Q HN 0.762 nan 8.270 nan 0.000 0.439 389 S N 1.166 116.783 115.700 -0.138 0.000 2.548 389 S HA 0.443 4.907 4.470 -0.010 0.000 0.286 389 S C -0.557 174.011 174.600 -0.054 0.000 1.098 389 S CA -0.610 57.541 58.200 -0.081 0.000 0.930 389 S CB 1.821 64.985 63.200 -0.061 0.000 1.070 389 S HN 0.641 nan 8.310 nan 0.000 0.480 390 S N 1.493 117.157 115.700 -0.061 0.000 2.559 390 S HA 0.127 4.591 4.470 -0.010 0.000 0.226 390 S C 0.766 175.298 174.600 -0.114 0.000 1.000 390 S CA 0.250 58.411 58.200 -0.065 0.000 0.948 390 S CB 0.576 63.752 63.200 -0.039 0.000 0.870 390 S HN 0.896 nan 8.310 nan 0.000 0.497 391 T N -0.701 113.785 114.554 -0.113 0.000 3.339 391 T HA 0.604 4.949 4.350 -0.010 0.000 0.292 391 T C 0.671 175.276 174.700 -0.159 0.000 1.012 391 T CA 0.035 62.052 62.100 -0.139 0.000 0.937 391 T CB 0.366 69.165 68.868 -0.115 0.000 1.164 391 T HN 0.509 nan 8.240 nan 0.000 0.509 392 G N 1.029 109.747 108.800 -0.138 0.000 2.631 392 G HA2 -0.031 3.923 3.960 -0.010 0.000 0.504 392 G HA3 -0.031 3.923 3.960 -0.010 0.000 0.504 392 G C -0.476 174.396 174.900 -0.046 0.000 1.306 392 G CA -0.671 44.374 45.100 -0.091 0.000 0.897 392 G HN 0.455 nan 8.290 nan 0.000 0.520 393 T N 0.275 114.825 114.554 -0.007 0.000 2.851 393 T HA 0.476 4.820 4.350 -0.010 0.000 0.298 393 T C 0.398 175.082 174.700 -0.026 0.000 0.977 393 T CA 0.175 62.279 62.100 0.007 0.000 1.126 393 T CB 1.146 70.036 68.868 0.037 0.000 0.916 393 T HN 1.082 nan 8.240 nan 0.000 0.529 394 V N 5.730 125.631 119.914 -0.021 0.000 2.350 394 V HA 0.322 4.437 4.120 -0.010 0.000 0.285 394 V C 0.056 176.158 176.094 0.013 0.000 1.014 394 V CA -0.714 61.576 62.300 -0.017 0.000 0.831 394 V CB 1.289 33.094 31.823 -0.030 0.000 1.000 394 V HN 0.900 nan 8.190 nan 0.000 0.433 395 M N 4.764 124.386 119.600 0.037 0.000 2.497 395 M HA 0.408 4.883 4.480 -0.010 0.000 0.336 395 M C 0.924 177.282 176.300 0.098 0.000 1.378 395 M CA 0.163 55.501 55.300 0.063 0.000 1.375 395 M CB 0.499 33.141 32.600 0.071 0.000 1.337 395 M HN 0.770 nan 8.290 nan 0.000 0.461 396 G N 0.920 109.770 108.800 0.083 0.000 2.543 396 G HA2 0.553 4.507 3.960 -0.010 0.000 0.267 396 G HA3 0.553 4.507 3.960 -0.010 0.000 0.267 396 G C 0.893 175.866 174.900 0.121 0.000 1.406 396 G CA -0.044 45.112 45.100 0.094 0.000 1.048 396 G HN 0.676 nan 8.290 nan 0.000 0.548 397 A N -1.007 121.891 122.820 0.129 0.000 1.903 397 A HA -0.130 4.184 4.320 -0.010 0.000 0.219 397 A C 2.579 180.252 177.584 0.149 0.000 1.191 397 A CA 3.557 55.692 52.037 0.163 0.000 0.638 397 A CB -1.191 17.956 19.000 0.244 0.000 0.823 397 A HN 1.370 nan 8.150 nan 0.000 0.451 398 V N -2.657 117.331 119.914 0.124 0.000 2.759 398 V HA -0.109 4.005 4.120 -0.010 0.000 0.256 398 V C 2.020 178.188 176.094 0.123 0.000 1.080 398 V CA 1.503 63.868 62.300 0.108 0.000 1.101 398 V CB -0.767 31.108 31.823 0.087 0.000 0.698 398 V HN 0.449 nan 8.190 nan 0.000 0.477 399 I N -0.155 120.506 120.570 0.151 0.000 2.400 399 I HA -0.019 4.146 4.170 -0.010 0.000 0.248 399 I C 2.584 178.907 176.117 0.344 0.000 1.109 399 I CA 1.673 63.106 61.300 0.222 0.000 1.425 399 I CB -0.593 37.507 38.000 0.167 0.000 1.094 399 I HN 0.335 nan 8.210 nan 0.000 0.425 400 M N 0.135 119.898 119.600 0.272 0.000 2.229 400 M HA -0.154 4.320 4.480 -0.010 0.000 0.264 400 M C 1.914 178.327 176.300 0.189 0.000 1.063 400 M CA 1.401 56.878 55.300 0.295 0.000 1.114 400 M CB -0.424 32.281 32.600 0.175 0.000 1.387 400 M HN 0.155 nan 8.290 nan 0.000 0.420 401 E N 0.331 120.589 120.200 0.097 0.000 2.267 401 E HA -0.145 4.199 4.350 -0.010 0.000 0.197 401 E C 2.066 178.617 176.600 -0.082 0.000 0.998 401 E CA 0.962 57.379 56.400 0.027 0.000 0.830 401 E CB -0.279 29.458 29.700 0.063 0.000 0.751 401 E HN 0.644 nan 8.360 nan 0.000 0.491 402 G N 0.103 108.735 108.800 -0.281 0.000 2.471 402 G HA2 -0.089 3.865 3.960 -0.010 0.000 0.219 402 G HA3 -0.089 3.865 3.960 -0.010 0.000 0.219 402 G C 0.302 174.626 174.900 -0.961 0.000 1.125 402 G CA 0.428 45.026 45.100 -0.835 0.000 0.775 402 G HN 0.045 nan 8.290 nan 0.000 0.548 403 F N -3.150 116.860 119.950 0.100 0.000 2.629 403 F HA 0.516 5.038 4.527 -0.007 0.000 0.316 403 F C -0.880 174.992 175.800 0.120 0.000 1.081 403 F CA -1.863 56.202 58.000 0.109 0.000 0.954 403 F CB 1.204 40.307 39.000 0.171 0.000 1.337 403 F HN -0.127 nan 8.300 nan 0.000 0.474 404 Y N 1.880 122.266 120.300 0.143 0.000 2.350 404 Y HA 0.636 5.178 4.550 -0.012 0.000 0.340 404 Y C -0.900 174.878 175.900 -0.203 0.000 1.006 404 Y CA -1.314 56.766 58.100 -0.033 0.000 1.166 404 Y CB 0.796 39.227 38.460 -0.048 0.000 1.168 404 Y HN 0.306 nan 8.280 nan 0.000 0.502 405 V N 7.339 126.890 119.914 -0.606 0.000 2.409 405 V HA 0.392 4.506 4.120 -0.010 0.000 0.291 405 V C -0.738 174.782 176.094 -0.957 0.000 1.020 405 V CA -1.008 60.782 62.300 -0.852 0.000 0.848 405 V CB 1.447 32.875 31.823 -0.658 0.000 0.990 405 V HN 0.539 nan 8.190 nan 0.000 0.430 406 V N 5.479 124.765 119.914 -1.046 0.000 2.370 406 V HA 0.431 4.545 4.120 -0.010 0.000 0.283 406 V C -0.530 175.068 176.094 -0.827 0.000 1.023 406 V CA -0.327 61.495 62.300 -0.797 0.000 0.857 406 V CB 1.267 32.738 31.823 -0.587 0.000 0.985 406 V HN 0.714 nan 8.190 nan 0.000 0.443 407 F N 2.850 122.264 119.950 -0.892 0.000 2.467 407 F HA 0.288 4.808 4.527 -0.011 0.000 0.349 407 F C 0.856 176.292 175.800 -0.606 0.000 1.182 407 F CA -0.761 56.657 58.000 -0.969 0.000 1.279 407 F CB 0.334 38.222 39.000 -1.852 0.000 1.626 407 F HN 0.449 nan 8.300 nan 0.000 0.596 408 D N 2.328 122.594 120.400 -0.224 0.000 2.608 408 D HA 0.062 4.696 4.640 -0.010 0.000 0.224 408 D C 1.492 177.799 176.300 0.012 0.000 1.123 408 D CA 0.146 54.087 54.000 -0.098 0.000 1.030 408 D CB 0.185 40.924 40.800 -0.102 0.000 1.093 408 D HN 0.412 nan 8.370 nan 0.000 0.497 409 R N 1.354 121.901 120.500 0.078 0.000 2.105 409 R HA -0.128 4.206 4.340 -0.010 0.000 0.239 409 R C 2.099 178.508 176.300 0.180 0.000 1.135 409 R CA 1.483 57.725 56.100 0.237 0.000 0.967 409 R CB -0.064 30.405 30.300 0.282 0.000 0.861 409 R HN 0.351 nan 8.270 nan 0.000 0.442 410 A N 1.000 123.892 122.820 0.120 0.000 1.972 410 A HA -0.127 4.187 4.320 -0.010 0.000 0.219 410 A C 1.655 179.265 177.584 0.044 0.000 1.169 410 A CA 1.192 53.282 52.037 0.089 0.000 0.635 410 A CB -0.113 18.931 19.000 0.074 0.000 0.810 410 A HN 0.220 nan 8.150 nan 0.000 0.446 411 R N -1.110 119.394 120.500 0.008 0.000 2.546 411 R HA 0.194 4.528 4.340 -0.010 0.000 0.320 411 R C -0.540 175.754 176.300 -0.010 0.000 1.021 411 R CA -0.190 55.891 56.100 -0.032 0.000 1.088 411 R CB 0.189 30.419 30.300 -0.117 0.000 1.278 411 R HN 0.377 nan 8.270 nan 0.000 0.557 412 K N 1.842 122.272 120.400 0.049 0.000 3.278 412 K HA -0.253 4.061 4.320 -0.010 0.000 0.270 412 K C -0.521 176.126 176.600 0.078 0.000 0.955 412 K CA 1.037 57.373 56.287 0.082 0.000 0.723 412 K CB -1.226 31.302 32.500 0.046 0.000 1.382 412 K HN 0.495 nan 8.250 nan 0.000 0.461 413 R N -0.779 119.761 120.500 0.066 0.000 2.734 413 R HA 0.695 5.029 4.340 -0.010 0.000 0.271 413 R C -1.136 175.193 176.300 0.049 0.000 1.021 413 R CA -1.137 55.012 56.100 0.080 0.000 0.893 413 R CB 1.357 31.677 30.300 0.034 0.000 1.244 413 R HN 0.070 nan 8.270 nan 0.000 0.464 414 I N 1.084 121.691 120.570 0.062 0.000 2.468 414 I HA 0.405 4.569 4.170 -0.010 0.000 0.285 414 I C -0.037 175.959 176.117 -0.201 0.000 1.039 414 I CA -0.859 60.300 61.300 -0.234 0.000 1.074 414 I CB 2.278 40.029 38.000 -0.414 0.000 1.228 414 I HN 0.878 nan 8.210 nan 0.000 0.436 415 G N 5.211 113.695 108.800 -0.526 0.000 2.389 415 G HA2 0.694 4.648 3.960 -0.010 0.000 0.317 415 G HA3 0.694 4.648 3.960 -0.010 0.000 0.317 415 G C -1.276 173.057 174.900 -0.945 0.000 1.137 415 G CA -0.210 44.279 45.100 -1.018 0.000 0.870 415 G HN 0.350 nan 8.290 nan 0.000 0.496 416 F N 0.465 120.062 119.950 -0.588 0.000 2.529 416 F HA 0.680 5.201 4.527 -0.011 0.000 0.320 416 F C 0.426 176.021 175.800 -0.341 0.000 1.118 416 F CA -0.462 57.297 58.000 -0.401 0.000 0.915 416 F CB 2.696 41.525 39.000 -0.286 0.000 1.161 416 F HN 0.697 nan 8.300 nan 0.000 0.445 417 A N 1.932 124.720 122.820 -0.053 0.000 2.498 417 A HA 0.760 5.074 4.320 -0.010 0.000 0.298 417 A C -1.231 176.544 177.584 0.317 0.000 1.075 417 A CA -0.854 51.229 52.037 0.076 0.000 0.714 417 A CB 1.186 20.108 19.000 -0.129 0.000 1.299 417 A HN 0.458 nan 8.150 nan 0.000 0.407 418 V N 1.732 121.830 119.914 0.305 0.000 2.557 418 V HA 0.172 4.286 4.120 -0.010 0.000 0.301 418 V C 1.210 177.419 176.094 0.191 0.000 1.026 418 V CA 0.548 62.972 62.300 0.206 0.000 1.137 418 V CB 0.945 32.787 31.823 0.031 0.000 0.917 418 V HN 0.919 nan 8.190 nan 0.000 0.484 419 S N 3.929 119.698 115.700 0.115 0.000 2.580 419 S HA 0.436 4.900 4.470 -0.010 0.000 0.274 419 S C 1.300 175.983 174.600 0.138 0.000 1.329 419 S CA -0.119 58.170 58.200 0.149 0.000 1.036 419 S CB 1.392 64.663 63.200 0.118 0.000 0.919 419 S HN 0.983 nan 8.310 nan 0.000 0.515 420 A N 2.489 125.358 122.820 0.082 0.000 2.121 420 A HA -0.037 4.277 4.320 -0.010 0.000 0.218 420 A C 1.948 179.580 177.584 0.080 0.000 1.154 420 A CA 1.365 53.439 52.037 0.061 0.000 0.679 420 A CB -1.099 17.895 19.000 -0.010 0.000 0.795 420 A HN 1.202 nan 8.150 nan 0.000 0.458 421 c N -1.393 117.255 118.600 0.081 0.000 3.104 421 c HA 0.453 5.017 4.570 -0.010 0.000 0.284 421 c C 0.959 175.072 174.090 0.038 0.000 1.326 421 c CA -0.200 56.155 56.329 0.043 0.000 1.725 421 c CB -2.266 40.258 42.510 0.022 0.000 2.156 421 c HN 0.702 nan 8.230 nan 0.000 0.638 422 H N 0.633 119.695 119.070 -0.013 0.000 2.871 422 H HA 0.510 5.060 4.556 -0.010 0.000 0.355 422 H C -0.452 174.880 175.328 0.006 0.000 1.092 422 H CA -0.229 55.788 56.048 -0.051 0.000 1.420 422 H CB 0.525 30.208 29.762 -0.131 0.000 1.400 422 H HN 0.144 nan 8.280 nan 0.000 0.604 423 V N 4.901 124.645 119.914 -0.284 0.000 2.498 423 V HA 0.287 4.401 4.120 -0.010 0.000 0.279 423 V C -0.221 175.633 176.094 -0.400 0.000 1.048 423 V CA -0.067 62.001 62.300 -0.387 0.000 0.967 423 V CB -0.107 31.542 31.823 -0.290 0.000 0.988 423 V HN 1.136 nan 8.190 nan 0.000 0.473 424 H N 0.966 119.749 119.070 -0.479 0.000 3.094 424 H HA 0.634 5.184 4.556 -0.010 0.000 0.346 424 H C -0.978 174.203 175.328 -0.245 0.000 1.238 424 H CA -1.114 54.731 56.048 -0.339 0.000 1.209 424 H CB 1.038 30.646 29.762 -0.257 0.000 1.911 424 H HN 0.580 nan 8.280 nan 0.000 0.540 425 D N 0.375 120.719 120.400 -0.092 0.000 2.496 425 D HA 0.132 4.766 4.640 -0.010 0.000 0.283 425 D C 0.352 176.726 176.300 0.123 0.000 1.214 425 D CA -0.681 53.296 54.000 -0.038 0.000 1.089 425 D CB 0.535 41.341 40.800 0.008 0.000 1.141 425 D HN 0.626 nan 8.370 nan 0.000 0.580 426 E N -1.371 118.917 120.200 0.146 0.000 2.394 426 E HA 0.171 4.515 4.350 -0.010 0.000 0.191 426 E C -0.179 176.426 176.600 0.008 0.000 1.044 426 E CA -0.134 56.320 56.400 0.090 0.000 0.939 426 E CB -0.058 29.670 29.700 0.047 0.000 1.089 426 E HN 0.415 nan 8.360 nan 0.000 0.456 427 F N -0.526 119.459 119.950 0.058 0.000 2.815 427 F HA 0.234 4.754 4.527 -0.011 0.000 0.328 427 F C 0.553 176.384 175.800 0.052 0.000 0.982 427 F CA 0.034 58.065 58.000 0.051 0.000 1.154 427 F CB 0.818 39.849 39.000 0.051 0.000 0.980 427 F HN -0.215 nan 8.300 nan 0.000 0.603 428 R N -0.865 119.766 120.500 0.218 0.000 2.836 428 R HA 0.726 5.061 4.340 -0.010 0.000 0.269 428 R C -1.004 175.368 176.300 0.120 0.000 1.010 428 R CA -0.771 55.415 56.100 0.144 0.000 0.930 428 R CB 1.805 32.188 30.300 0.139 0.000 1.218 428 R HN -0.039 nan 8.270 nan 0.000 0.473 429 T N -2.337 112.267 114.554 0.083 0.000 2.923 429 T HA 0.684 5.028 4.350 -0.010 0.000 0.311 429 T C -0.379 174.345 174.700 0.040 0.000 1.183 429 T CA -0.993 61.171 62.100 0.107 0.000 1.020 429 T CB 1.692 70.528 68.868 -0.053 0.000 1.165 429 T HN 0.721 nan 8.240 nan 0.000 0.482 430 A N 1.347 124.163 122.820 -0.007 0.000 2.520 430 A HA 0.649 4.963 4.320 -0.010 0.000 0.235 430 A C 0.652 178.146 177.584 -0.149 0.000 1.065 430 A CA 0.122 52.058 52.037 -0.168 0.000 0.764 430 A CB -0.676 18.023 19.000 -0.501 0.000 1.002 430 A HN 1.862 nan 8.150 nan 0.000 0.502 431 A N 1.255 124.125 122.820 0.084 0.000 2.539 431 A HA 0.682 4.996 4.320 -0.010 0.000 0.296 431 A C -1.090 176.584 177.584 0.150 0.000 1.073 431 A CA -0.455 51.631 52.037 0.082 0.000 0.700 431 A CB 1.639 20.651 19.000 0.020 0.000 1.296 431 A HN 1.375 nan 8.150 nan 0.000 0.405 432 V N 1.627 121.590 119.914 0.082 0.000 2.482 432 V HA 0.546 4.660 4.120 -0.010 0.000 0.295 432 V C -0.660 175.401 176.094 -0.055 0.000 1.026 432 V CA -0.287 62.008 62.300 -0.008 0.000 0.856 432 V CB 1.214 33.072 31.823 0.058 0.000 1.001 432 V HN 0.952 nan 8.190 nan 0.000 0.424 433 E N 2.604 122.695 120.200 -0.181 0.000 2.308 433 E HA 0.812 5.156 4.350 -0.010 0.000 0.275 433 E C -0.136 176.223 176.600 -0.401 0.000 0.890 433 E CA -0.662 55.625 56.400 -0.189 0.000 0.754 433 E CB 2.858 32.576 29.700 0.030 0.000 1.207 433 E HN 0.877 nan 8.360 nan 0.000 0.426 434 G N 1.871 110.233 108.800 -0.730 0.000 2.559 434 G HA2 0.555 4.509 3.960 -0.010 0.000 0.291 434 G HA3 0.555 4.509 3.960 -0.010 0.000 0.291 434 G C -3.030 171.543 174.900 -0.545 0.000 1.424 434 G CA -0.893 43.587 45.100 -1.033 0.000 0.786 434 G HN 0.306 nan 8.290 nan 0.000 0.485 435 P HA 0.762 nan 4.420 nan 0.000 0.280 435 P C -1.410 175.582 177.300 -0.514 0.000 1.272 435 P CA -0.671 62.250 63.100 -0.298 0.000 0.819 435 P CB 0.917 32.668 31.700 0.086 0.000 1.122 436 F N -1.165 118.782 119.950 -0.006 0.000 2.547 436 F HA 0.315 4.836 4.527 -0.010 0.000 0.316 436 F C -0.128 175.696 175.800 0.040 0.000 1.121 436 F CA -0.953 57.073 58.000 0.042 0.000 0.911 436 F CB 1.754 40.829 39.000 0.125 0.000 1.179 436 F HN -0.089 nan 8.300 nan 0.000 0.443 437 V N 2.201 122.218 119.914 0.172 0.000 2.649 437 V HA 0.349 4.463 4.120 -0.010 0.000 0.292 437 V C 0.531 176.675 176.094 0.083 0.000 1.055 437 V CA 0.429 62.793 62.300 0.107 0.000 1.023 437 V CB 1.229 33.093 31.823 0.068 0.000 0.992 437 V HN 1.056 nan 8.190 nan 0.000 0.480 438 T N 0.652 115.241 114.554 0.058 0.000 3.321 438 T HA 0.662 5.006 4.350 -0.010 0.000 0.251 438 T C 0.558 175.267 174.700 0.015 0.000 0.999 438 T CA 1.088 63.199 62.100 0.018 0.000 1.186 438 T CB 0.060 68.933 68.868 0.008 0.000 1.163 438 T HN 2.084 nan 8.240 nan 0.000 0.399 443 D N -0.474 119.938 120.400 0.020 0.000 2.491 443 D HA 0.224 4.858 4.640 -0.010 0.000 0.228 443 D C 1.102 177.412 176.300 0.016 0.000 1.183 443 D CA 0.371 54.379 54.000 0.015 0.000 0.827 443 D CB -0.808 39.994 40.800 0.004 0.000 0.989 443 D HN 0.350 nan 8.370 nan 0.000 0.494 444 c N -0.065 118.553 118.600 0.029 0.000 2.533 444 c HA 0.387 4.951 4.570 -0.010 0.000 0.272 444 c C 1.648 175.770 174.090 0.053 0.000 1.371 444 c CA 0.080 56.431 56.329 0.036 0.000 1.758 444 c CB -0.728 41.815 42.510 0.055 0.000 1.972 444 c HN 0.518 nan 8.230 nan 0.000 0.522 445 G N -1.067 107.768 108.800 0.058 0.000 2.491 445 G HA2 0.419 4.373 3.960 -0.010 0.000 0.242 445 G HA3 0.419 4.373 3.960 -0.010 0.000 0.242 445 G C 0.292 175.235 174.900 0.071 0.000 1.266 445 G CA 0.648 45.793 45.100 0.074 0.000 0.844 445 G HN 0.527 nan 8.290 nan 0.000 0.571 446 Y N 0.777 121.134 120.300 0.096 0.000 2.732 446 Y HA 0.575 5.119 4.550 -0.010 0.000 0.208 446 Y C 1.776 177.726 175.900 0.083 0.000 0.957 446 Y CA 1.110 59.272 58.100 0.103 0.000 1.169 446 Y CB -0.968 37.587 38.460 0.158 0.000 1.045 446 Y HN 2.055 nan 8.280 nan 0.000 0.467 447 N N 0.000 118.756 118.700 0.094 0.000 1.763 447 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 447 N CA 0.000 53.085 53.050 0.058 0.000 0.885 447 N CB 0.000 38.508 38.487 0.035 0.000 1.341 447 N HN 0.000 nan 8.380 nan 0.000 0.667