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 2zdz_1_A DATA FIRST_RESID 60 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA GFXXXXXXVL ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PXXXXXXXXX XcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL XMEDcGY 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 0.000 174.600 174.600 -0.001 0.000 1.055 60 S CA 0.000 58.108 58.200 -0.153 0.000 1.107 60 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 61 F N 1.665 121.660 119.950 0.075 0.000 2.365 61 F HA -0.016 4.487 4.527 -0.039 0.000 0.300 61 F C 2.693 178.537 175.800 0.074 0.000 1.090 61 F CA 0.732 58.785 58.000 0.088 0.000 1.408 61 F CB -1.092 37.971 39.000 0.106 0.000 1.060 61 F HN 0.660 nan 8.300 nan 0.000 0.534 62 V N -1.703 118.335 119.914 0.207 0.000 2.490 62 V HA -0.193 3.904 4.120 -0.037 0.000 0.250 62 V C 1.957 178.123 176.094 0.121 0.000 1.061 62 V CA 1.729 64.109 62.300 0.134 0.000 1.064 62 V CB -0.768 31.104 31.823 0.081 0.000 0.670 62 V HN 0.210 nan 8.190 nan 0.000 0.461 63 E N 0.258 120.536 120.200 0.131 0.000 2.268 63 E HA -0.034 4.293 4.350 -0.037 0.000 0.195 63 E C 1.996 178.699 176.600 0.171 0.000 0.995 63 E CA 1.351 57.836 56.400 0.142 0.000 0.836 63 E CB -0.220 29.557 29.700 0.128 0.000 0.763 63 E HN 0.651 nan 8.360 nan 0.000 0.491 64 M N 0.337 120.043 119.600 0.178 0.000 2.465 64 M HA 0.046 4.504 4.480 -0.037 0.000 0.249 64 M C 0.412 176.780 176.300 0.113 0.000 1.130 64 M CA -0.020 55.380 55.300 0.167 0.000 1.067 64 M CB 0.825 33.544 32.600 0.197 0.000 1.394 64 M HN -0.250 nan 8.290 nan 0.000 0.483 65 V N 2.236 122.208 119.914 0.097 0.000 2.585 65 V HA -0.081 4.016 4.120 -0.037 0.000 0.296 65 V C 0.562 176.668 176.094 0.020 0.000 1.035 65 V CA 0.694 63.026 62.300 0.054 0.000 1.084 65 V CB 0.513 32.363 31.823 0.046 0.000 0.953 65 V HN 0.554 nan 8.190 nan 0.000 0.483 66 D N 3.162 123.565 120.400 0.006 0.000 2.981 66 D HA -0.186 4.432 4.640 -0.037 0.000 0.223 66 D C 1.025 177.299 176.300 -0.043 0.000 1.151 66 D CA 1.107 55.096 54.000 -0.019 0.000 0.827 66 D CB -0.827 39.955 40.800 -0.029 0.000 1.101 66 D HN 0.880 nan 8.370 nan 0.000 0.426 67 N N -0.221 118.469 118.700 -0.016 0.000 2.461 67 N HA 0.032 4.749 4.740 -0.037 0.000 0.188 67 N C -0.032 175.473 175.510 -0.009 0.000 1.134 67 N CA 0.157 53.197 53.050 -0.017 0.000 0.878 67 N CB 0.080 38.607 38.487 0.067 0.000 0.972 67 N HN 0.233 nan 8.380 nan 0.000 0.456 68 L N 0.774 121.984 121.223 -0.023 0.000 2.334 68 L HA 0.559 4.876 4.340 -0.037 0.000 0.276 68 L C 0.116 176.910 176.870 -0.128 0.000 1.014 68 L CA -0.432 54.381 54.840 -0.045 0.000 0.815 68 L CB 1.623 43.702 42.059 0.034 0.000 1.268 68 L HN 0.025 nan 8.230 nan 0.000 0.428 69 R N 0.831 121.094 120.500 -0.395 0.000 2.855 69 R HA 0.926 5.244 4.340 -0.037 0.000 0.266 69 R C -0.569 175.155 176.300 -0.960 0.000 1.034 69 R CA -0.771 54.991 56.100 -0.564 0.000 0.944 69 R CB 2.136 32.148 30.300 -0.479 0.000 1.219 69 R HN 0.781 nan 8.270 nan 0.000 0.474 70 G N 0.506 108.948 108.800 -0.596 0.000 2.322 70 G HA2 0.255 4.193 3.960 -0.037 0.000 0.295 70 G HA3 0.255 4.193 3.960 -0.037 0.000 0.295 70 G C -1.686 173.101 174.900 -0.189 0.000 1.369 70 G CA -0.678 44.206 45.100 -0.361 0.000 0.821 70 G HN 0.147 nan 8.290 nan 0.000 0.536 71 K N 0.552 120.901 120.400 -0.086 0.000 2.164 71 K HA 0.575 4.872 4.320 -0.037 0.000 0.258 71 K C 0.194 176.715 176.600 -0.132 0.000 0.951 71 K CA -0.581 55.651 56.287 -0.090 0.000 0.844 71 K CB 1.868 34.346 32.500 -0.036 0.000 1.099 71 K HN 0.541 nan 8.250 nan 0.000 0.435 72 S N 0.724 116.347 115.700 -0.128 0.000 2.596 72 S HA 0.140 4.587 4.470 -0.037 0.000 0.298 72 S C 1.155 175.720 174.600 -0.059 0.000 1.255 72 S CA 1.432 59.568 58.200 -0.107 0.000 1.083 72 S CB -0.515 62.641 63.200 -0.072 0.000 0.837 72 S HN 0.838 nan 8.310 nan 0.000 0.499 73 G N 4.106 112.880 108.800 -0.043 0.000 2.162 73 G HA2 -0.244 3.694 3.960 -0.037 0.000 0.260 73 G HA3 -0.244 3.694 3.960 -0.037 0.000 0.260 73 G C 0.448 175.357 174.900 0.015 0.000 0.976 73 G CA 0.724 45.821 45.100 -0.004 0.000 0.655 73 G HN 0.732 nan 8.290 nan 0.000 0.533 74 Q N -0.733 119.078 119.800 0.018 0.000 2.185 74 Q HA 0.459 4.777 4.340 -0.037 0.000 0.234 74 Q C 0.926 177.090 176.000 0.273 0.000 0.819 74 Q CA 0.361 56.230 55.803 0.110 0.000 0.961 74 Q CB 1.714 30.488 28.738 0.059 0.000 1.140 74 Q HN 1.637 nan 8.270 nan 0.000 0.492 75 G N 0.848 109.715 108.800 0.112 0.000 2.885 75 G HA2 -0.165 3.773 3.960 -0.037 0.000 0.685 75 G HA3 -0.165 3.773 3.960 -0.037 0.000 0.685 75 G C -1.378 173.527 174.900 0.009 0.000 1.216 75 G CA -1.027 44.120 45.100 0.077 0.000 0.790 75 G HN 0.086 nan 8.290 nan 0.000 0.631 76 Y N 0.919 121.179 120.300 -0.065 0.000 2.335 76 Y HA 0.575 5.099 4.550 -0.044 0.000 0.331 76 Y C 1.010 176.843 175.900 -0.111 0.000 1.094 76 Y CA 0.283 58.303 58.100 -0.133 0.000 1.253 76 Y CB 0.931 39.313 38.460 -0.131 0.000 1.203 76 Y HN 0.707 nan 8.280 nan 0.000 0.508 77 Y N 0.343 120.687 120.300 0.073 0.000 2.536 77 Y HA 0.809 5.349 4.550 -0.016 0.000 0.347 77 Y C -1.534 174.390 175.900 0.040 0.000 1.000 77 Y CA -1.640 56.471 58.100 0.017 0.000 1.051 77 Y CB 1.034 39.537 38.460 0.072 0.000 1.259 77 Y HN 0.372 nan 8.280 nan 0.000 0.468 78 V N 2.053 122.101 119.914 0.224 0.000 2.715 78 V HA 0.340 4.437 4.120 -0.037 0.000 0.310 78 V C -0.620 175.597 176.094 0.205 0.000 1.054 78 V CA -0.858 61.538 62.300 0.160 0.000 0.928 78 V CB 1.766 33.620 31.823 0.051 0.000 1.007 78 V HN 0.979 nan 8.190 nan 0.000 0.437 79 E N 5.167 125.489 120.200 0.203 0.000 2.316 79 E HA 0.418 4.746 4.350 -0.037 0.000 0.275 79 E C -0.802 175.860 176.600 0.103 0.000 1.029 79 E CA -0.092 56.411 56.400 0.173 0.000 0.871 79 E CB 0.749 30.575 29.700 0.211 0.000 1.022 79 E HN 0.636 nan 8.360 nan 0.000 0.418 80 M N 2.001 121.644 119.600 0.072 0.000 2.658 80 M HA 0.323 4.780 4.480 -0.037 0.000 0.295 80 M C -0.615 175.709 176.300 0.041 0.000 1.248 80 M CA -0.938 54.380 55.300 0.030 0.000 0.843 80 M CB 2.471 35.070 32.600 -0.002 0.000 1.749 80 M HN 0.503 nan 8.290 nan 0.000 0.464 81 T N -0.705 113.866 114.554 0.028 0.000 2.863 81 T HA 0.811 5.139 4.350 -0.037 0.000 0.285 81 T C -0.890 173.834 174.700 0.040 0.000 1.009 81 T CA -0.757 61.365 62.100 0.036 0.000 0.989 81 T CB 1.473 70.360 68.868 0.031 0.000 1.004 81 T HN 0.414 nan 8.240 nan 0.000 0.455 82 V N 2.279 122.213 119.914 0.034 0.000 2.588 82 V HA 0.864 4.961 4.120 -0.037 0.000 0.304 82 V C 0.868 177.019 176.094 0.096 0.000 1.042 82 V CA 0.372 62.674 62.300 0.004 0.000 0.877 82 V CB 0.733 32.409 31.823 -0.245 0.000 0.996 82 V HN 1.649 nan 8.190 nan 0.000 0.425 83 G N 4.315 113.201 108.800 0.142 0.000 2.685 83 G HA2 -0.013 3.924 3.960 -0.037 0.000 0.387 83 G HA3 -0.013 3.924 3.960 -0.037 0.000 0.387 83 G C -0.463 174.520 174.900 0.137 0.000 1.324 83 G CA -0.294 44.931 45.100 0.207 0.000 0.878 83 G HN 1.010 nan 8.290 nan 0.000 0.527 84 S N 2.013 117.791 115.700 0.131 0.000 2.707 84 S HA 0.690 5.138 4.470 -0.037 0.000 0.303 84 S C -2.496 172.149 174.600 0.075 0.000 1.132 84 S CA -0.689 57.564 58.200 0.088 0.000 1.046 84 S CB 2.440 65.686 63.200 0.078 0.000 1.004 84 S HN 0.695 nan 8.310 nan 0.000 0.483 85 P HA 0.287 nan 4.420 nan 0.000 0.272 85 P C -2.758 174.578 177.300 0.060 0.000 1.240 85 P CA -1.421 61.708 63.100 0.049 0.000 0.791 85 P CB -0.613 31.107 31.700 0.034 0.000 0.978 86 P HA 0.104 nan 4.420 nan 0.000 0.267 86 P C -0.738 176.594 177.300 0.054 0.000 1.209 86 P CA 0.386 63.519 63.100 0.054 0.000 0.763 86 P CB 0.172 31.894 31.700 0.036 0.000 0.816 87 Q N 1.667 121.510 119.800 0.073 0.000 2.368 87 Q HA 0.249 4.567 4.340 -0.037 0.000 0.256 87 Q C -0.204 175.828 176.000 0.053 0.000 0.980 87 Q CA -0.339 55.505 55.803 0.069 0.000 0.887 87 Q CB 0.669 29.482 28.738 0.126 0.000 1.221 87 Q HN 0.367 nan 8.270 nan 0.000 0.458 88 T N 4.135 118.712 114.554 0.038 0.000 2.834 88 T HA 0.359 4.687 4.350 -0.037 0.000 0.298 88 T C -0.122 174.599 174.700 0.035 0.000 0.966 88 T CA 0.095 62.218 62.100 0.038 0.000 1.141 88 T CB 0.143 69.034 68.868 0.037 0.000 0.905 88 T HN 0.338 nan 8.240 nan 0.000 0.535 89 L N 3.360 124.609 121.223 0.042 0.000 2.424 89 L HA 0.501 4.818 4.340 -0.037 0.000 0.258 89 L C -0.312 176.584 176.870 0.043 0.000 0.995 89 L CA -1.287 53.574 54.840 0.035 0.000 0.821 89 L CB 2.016 44.100 42.059 0.041 0.000 1.383 89 L HN 0.404 nan 8.230 nan 0.000 0.410 90 N N 2.559 121.260 118.700 0.002 0.000 2.426 90 N HA 0.514 5.232 4.740 -0.037 0.000 0.275 90 N C -1.065 174.487 175.510 0.070 0.000 1.019 90 N CA -0.300 52.740 53.050 -0.016 0.000 0.941 90 N CB 1.712 39.975 38.487 -0.374 0.000 1.123 90 N HN 0.306 nan 8.380 nan 0.000 0.486 91 I N 2.695 123.345 120.570 0.133 0.000 2.418 91 I HA 0.214 4.362 4.170 -0.037 0.000 0.287 91 I C 0.050 176.173 176.117 0.010 0.000 1.008 91 I CA -0.941 60.411 61.300 0.086 0.000 1.104 91 I CB 1.397 39.458 38.000 0.102 0.000 1.264 91 I HN 0.277 nan 8.210 nan 0.000 0.438 92 L N 7.850 128.935 121.223 -0.230 0.000 2.513 92 L HA 0.106 4.424 4.340 -0.037 0.000 0.272 92 L C -0.173 176.530 176.870 -0.277 0.000 1.187 92 L CA 0.494 55.060 54.840 -0.456 0.000 0.895 92 L CB 0.611 41.987 42.059 -1.138 0.000 1.147 92 L HN 0.340 nan 8.230 nan 0.000 0.483 93 V N 5.330 125.128 119.914 -0.194 0.000 2.389 93 V HA 0.244 4.342 4.120 -0.037 0.000 0.264 93 V C -0.293 175.682 176.094 -0.199 0.000 1.049 93 V CA -0.311 61.875 62.300 -0.190 0.000 0.932 93 V CB 0.805 32.531 31.823 -0.161 0.000 1.011 93 V HN 0.771 nan 8.190 nan 0.000 0.475 94 D N 3.351 123.629 120.400 -0.203 0.000 2.440 94 D HA 0.226 4.844 4.640 -0.037 0.000 0.252 94 D C 1.101 177.329 176.300 -0.120 0.000 1.180 94 D CA -0.248 53.658 54.000 -0.156 0.000 0.894 94 D CB 1.830 42.534 40.800 -0.159 0.000 1.111 94 D HN 0.576 nan 8.370 nan 0.000 0.544 95 T N -0.126 114.368 114.554 -0.099 0.000 3.148 95 T HA 0.156 4.484 4.350 -0.037 0.000 0.253 95 T C 1.390 176.188 174.700 0.162 0.000 1.134 95 T CA 0.254 62.352 62.100 -0.003 0.000 1.051 95 T CB 0.187 68.949 68.868 -0.177 0.000 0.959 95 T HN 0.293 nan 8.240 nan 0.000 0.525 96 G N 0.792 109.648 108.800 0.094 0.000 3.393 96 G HA2 0.469 4.407 3.960 -0.037 0.000 0.255 96 G HA3 0.469 4.407 3.960 -0.037 0.000 0.255 96 G C 0.177 175.144 174.900 0.110 0.000 1.097 96 G CA 0.066 45.268 45.100 0.170 0.000 0.780 96 G HN 0.764 nan 8.290 nan 0.000 0.540 97 S N -1.965 113.740 115.700 0.008 0.000 2.656 97 S HA 0.654 5.101 4.470 -0.037 0.000 0.273 97 S C -0.098 174.479 174.600 -0.039 0.000 1.168 97 S CA -0.286 57.899 58.200 -0.025 0.000 0.817 97 S CB 1.783 64.997 63.200 0.023 0.000 1.146 97 S HN -0.047 nan 8.310 nan 0.000 0.475 98 S N 0.206 115.903 115.700 -0.006 0.000 2.900 98 S HA 0.381 4.829 4.470 -0.037 0.000 0.253 98 S C -0.605 174.050 174.600 0.091 0.000 1.029 98 S CA -0.438 57.772 58.200 0.017 0.000 1.096 98 S CB -0.306 62.889 63.200 -0.010 0.000 1.067 98 S HN 0.688 nan 8.310 nan 0.000 0.610 99 N N 1.229 120.001 118.700 0.120 0.000 2.399 99 N HA 0.462 5.180 4.740 -0.037 0.000 0.295 99 N C -1.309 174.298 175.510 0.161 0.000 1.048 99 N CA -0.451 52.701 53.050 0.170 0.000 0.886 99 N CB 0.758 39.390 38.487 0.242 0.000 1.185 99 N HN 0.127 nan 8.380 nan 0.000 0.487 100 F N 2.613 122.579 119.950 0.028 0.000 2.404 100 F HA 0.608 5.111 4.527 -0.041 0.000 0.359 100 F C -0.407 175.365 175.800 -0.048 0.000 1.134 100 F CA -1.188 56.791 58.000 -0.035 0.000 1.160 100 F CB -0.303 38.698 39.000 0.001 0.000 1.186 100 F HN 0.460 nan 8.300 nan 0.000 0.526 101 A N 6.309 128.857 122.820 -0.454 0.000 2.374 101 A HA 0.754 5.052 4.320 -0.037 0.000 0.305 101 A C -1.406 175.883 177.584 -0.493 0.000 1.053 101 A CA -0.400 51.324 52.037 -0.523 0.000 0.726 101 A CB 1.258 19.752 19.000 -0.843 0.000 1.229 101 A HN 1.054 nan 8.150 nan 0.000 0.431 102 V N 0.233 119.933 119.914 -0.356 0.000 2.789 102 V HA 0.909 5.007 4.120 -0.037 0.000 0.311 102 V C 0.406 176.563 176.094 0.104 0.000 1.073 102 V CA -0.235 61.984 62.300 -0.135 0.000 0.921 102 V CB 1.221 32.883 31.823 -0.269 0.000 1.009 102 V HN 1.602 nan 8.190 nan 0.000 0.426 103 G N 2.291 111.260 108.800 0.281 0.000 2.225 103 G HA2 0.490 4.427 3.960 -0.037 0.000 0.245 103 G HA3 0.490 4.427 3.960 -0.037 0.000 0.245 103 G C 0.540 175.561 174.900 0.201 0.000 1.249 103 G CA 0.249 45.495 45.100 0.244 0.000 0.919 103 G HN 2.039 nan 8.290 nan 0.000 0.486 104 A N 1.482 124.379 122.820 0.128 0.000 2.592 104 A HA 0.784 5.081 4.320 -0.037 0.000 0.290 104 A C 0.615 178.129 177.584 -0.116 0.000 0.998 104 A CA 0.756 52.867 52.037 0.124 0.000 0.983 104 A CB 0.141 19.206 19.000 0.108 0.000 1.240 104 A HN 1.949 nan 8.150 nan 0.000 0.535 105 A N -0.003 122.570 122.820 -0.413 0.000 2.594 105 A HA 0.767 5.065 4.320 -0.037 0.000 0.295 105 A C -3.326 173.725 177.584 -0.888 0.000 1.071 105 A CA -1.401 50.230 52.037 -0.677 0.000 0.685 105 A CB 0.573 19.418 19.000 -0.259 0.000 1.285 105 A HN 0.012 nan 8.150 nan 0.000 0.405 106 P HA 0.248 nan 4.420 nan 0.000 0.265 106 P C -0.784 176.413 177.300 -0.172 0.000 1.187 106 P CA 0.658 63.501 63.100 -0.430 0.000 0.766 106 P CB 0.192 31.763 31.700 -0.215 0.000 0.820 107 H N 3.435 122.378 119.070 -0.212 0.000 3.038 107 H HA 0.162 4.696 4.556 -0.038 0.000 0.362 107 H C -2.099 173.132 175.328 -0.163 0.000 1.167 107 H CA -1.758 54.176 56.048 -0.189 0.000 1.197 107 H CB 2.270 31.900 29.762 -0.220 0.000 1.840 107 H HN 0.178 nan 8.280 nan 0.000 0.540 108 P HA -0.126 nan 4.420 nan 0.000 0.217 108 P C 1.001 178.356 177.300 0.092 0.000 1.148 108 P CA 1.119 64.050 63.100 -0.281 0.000 0.828 108 P CB 0.049 31.439 31.700 -0.518 0.000 0.783 109 F N -1.042 119.039 119.950 0.218 0.000 2.789 109 F HA 0.210 4.717 4.527 -0.034 0.000 0.300 109 F C 1.416 177.224 175.800 0.014 0.000 1.132 109 F CA -0.657 57.427 58.000 0.140 0.000 1.404 109 F CB -0.861 38.224 39.000 0.142 0.000 1.114 109 F HN -0.181 nan 8.300 nan 0.000 0.584 110 L N 0.088 121.418 121.223 0.178 0.000 2.275 110 L HA 0.260 4.578 4.340 -0.037 0.000 0.288 110 L C 1.211 178.223 176.870 0.237 0.000 1.046 110 L CA -0.189 54.671 54.840 0.033 0.000 0.805 110 L CB 1.184 43.157 42.059 -0.143 0.000 1.193 110 L HN 0.189 nan 8.230 nan 0.000 0.426 111 H N 2.614 121.671 119.070 -0.022 0.000 2.582 111 H HA 0.247 4.783 4.556 -0.034 0.000 0.269 111 H C 0.065 175.385 175.328 -0.013 0.000 0.962 111 H CA -0.016 56.027 56.048 -0.009 0.000 1.230 111 H CB 0.800 30.543 29.762 -0.031 0.000 1.445 111 H HN 0.494 nan 8.280 nan 0.000 0.528 112 R N 0.333 120.898 120.500 0.109 0.000 2.740 112 R HA 0.335 4.652 4.340 -0.037 0.000 0.273 112 R C -1.737 174.612 176.300 0.082 0.000 0.998 112 R CA -0.875 55.230 56.100 0.010 0.000 0.900 112 R CB 2.416 32.709 30.300 -0.012 0.000 1.223 112 R HN 0.058 nan 8.270 nan 0.000 0.466 113 Y N -1.489 118.808 120.300 -0.005 0.000 2.638 113 Y HA 0.409 4.936 4.550 -0.038 0.000 0.335 113 Y C -1.423 174.525 175.900 0.080 0.000 1.155 113 Y CA -1.598 56.507 58.100 0.009 0.000 1.046 113 Y CB 0.602 39.044 38.460 -0.030 0.000 1.303 113 Y HN 0.523 nan 8.280 nan 0.000 0.460 114 Y N 2.988 123.382 120.300 0.156 0.000 2.496 114 Y HA 0.321 4.849 4.550 -0.037 0.000 0.334 114 Y C -0.568 175.393 175.900 0.102 0.000 1.080 114 Y CA -0.655 57.484 58.100 0.065 0.000 1.355 114 Y CB 0.793 39.276 38.460 0.039 0.000 1.193 114 Y HN 0.685 nan 8.280 nan 0.000 0.523 115 Q N 7.453 127.126 119.800 -0.213 0.000 2.462 115 Q HA 0.279 4.597 4.340 -0.037 0.000 0.247 115 Q C 0.829 176.506 176.000 -0.538 0.000 1.044 115 Q CA -0.506 55.119 55.803 -0.297 0.000 0.803 115 Q CB 1.201 29.837 28.738 -0.169 0.000 1.190 115 Q HN 0.824 nan 8.270 nan 0.000 0.507 116 R N 0.925 120.929 120.500 -0.826 0.000 2.105 116 R HA -0.223 4.094 4.340 -0.037 0.000 0.239 116 R C 1.455 177.496 176.300 -0.431 0.000 1.135 116 R CA 1.655 57.208 56.100 -0.911 0.000 0.967 116 R CB 0.098 29.647 30.300 -1.252 0.000 0.861 116 R HN 0.524 nan 8.270 nan 0.000 0.442 117 Q N 0.261 119.894 119.800 -0.279 0.000 2.364 117 Q HA -0.102 4.216 4.340 -0.037 0.000 0.209 117 Q C 1.237 177.194 176.000 -0.072 0.000 0.977 117 Q CA 1.021 56.749 55.803 -0.124 0.000 0.885 117 Q CB -0.097 28.590 28.738 -0.086 0.000 0.941 117 Q HN 0.224 nan 8.270 nan 0.000 0.464 118 L N -0.569 120.600 121.223 -0.090 0.000 2.592 118 L HA 0.171 4.489 4.340 -0.037 0.000 0.227 118 L C 0.385 177.261 176.870 0.010 0.000 1.127 118 L CA 0.268 55.086 54.840 -0.037 0.000 0.884 118 L CB 0.353 42.385 42.059 -0.046 0.000 1.065 118 L HN -0.024 nan 8.230 nan 0.000 0.457 119 S N -1.326 114.389 115.700 0.026 0.000 2.433 119 S HA 0.232 4.679 4.470 -0.037 0.000 0.310 119 S C 1.299 175.974 174.600 0.126 0.000 1.097 119 S CA -0.128 58.138 58.200 0.110 0.000 1.103 119 S CB 0.990 64.314 63.200 0.207 0.000 0.992 119 S HN 0.317 nan 8.310 nan 0.000 0.469 120 S N 2.869 118.633 115.700 0.106 0.000 2.489 120 S HA -0.059 4.389 4.470 -0.037 0.000 0.228 120 S C 1.281 175.946 174.600 0.108 0.000 0.995 120 S CA 0.984 59.239 58.200 0.092 0.000 0.934 120 S CB -0.567 62.672 63.200 0.065 0.000 0.771 120 S HN 0.847 nan 8.310 nan 0.000 0.522 121 T N -2.467 112.170 114.554 0.139 0.000 3.092 121 T HA 0.271 4.598 4.350 -0.037 0.000 0.258 121 T C 0.039 174.840 174.700 0.169 0.000 1.031 121 T CA -0.656 61.520 62.100 0.126 0.000 0.925 121 T CB -0.642 68.290 68.868 0.106 0.000 1.036 121 T HN 0.382 nan 8.240 nan 0.000 0.544 122 Y N 3.144 123.505 120.300 0.102 0.000 2.442 122 Y HA 0.447 4.974 4.550 -0.038 0.000 0.330 122 Y C 0.152 176.104 175.900 0.087 0.000 1.129 122 Y CA -0.930 57.243 58.100 0.122 0.000 1.365 122 Y CB 0.443 38.973 38.460 0.116 0.000 1.233 122 Y HN 0.061 nan 8.280 nan 0.000 0.529 123 R N 4.644 124.743 120.500 -0.669 0.000 2.513 123 R HA 0.191 4.508 4.340 -0.037 0.000 0.301 123 R C -1.449 174.340 176.300 -0.851 0.000 0.968 123 R CA -1.064 54.704 56.100 -0.553 0.000 0.872 123 R CB 1.260 31.421 30.300 -0.231 0.000 1.177 123 R HN 0.640 nan 8.270 nan 0.000 0.444 124 D N 2.640 122.715 120.400 -0.542 0.000 2.304 124 D HA 0.094 4.712 4.640 -0.037 0.000 0.250 124 D C 0.585 176.823 176.300 -0.103 0.000 1.107 124 D CA -0.143 53.711 54.000 -0.244 0.000 0.885 124 D CB 1.275 42.094 40.800 0.032 0.000 1.192 124 D HN 0.462 nan 8.370 nan 0.000 0.436 125 L N 2.780 123.987 121.223 -0.027 0.000 2.607 125 L HA 0.182 4.500 4.340 -0.037 0.000 0.228 125 L C 0.413 177.299 176.870 0.027 0.000 1.123 125 L CA -0.197 54.645 54.840 0.004 0.000 0.890 125 L CB -0.064 42.012 42.059 0.028 0.000 1.103 125 L HN 0.398 nan 8.230 nan 0.000 0.468 126 R N 1.050 121.575 120.500 0.042 0.000 3.127 126 R HA -0.198 4.119 4.340 -0.037 0.000 0.247 126 R C -0.305 176.022 176.300 0.045 0.000 0.896 126 R CA 0.675 56.802 56.100 0.046 0.000 0.624 126 R CB -1.577 28.742 30.300 0.031 0.000 1.154 126 R HN 0.236 nan 8.270 nan 0.000 0.474 127 K N -0.126 120.310 120.400 0.059 0.000 2.561 127 K HA 0.511 4.809 4.320 -0.037 0.000 0.254 127 K C -0.302 176.339 176.600 0.069 0.000 0.942 127 K CA -0.174 56.146 56.287 0.055 0.000 0.818 127 K CB 1.689 34.221 32.500 0.054 0.000 1.306 127 K HN 0.243 nan 8.250 nan 0.000 0.435 128 G N 1.235 110.069 108.800 0.056 0.000 2.437 128 G HA2 0.595 4.533 3.960 -0.037 0.000 0.319 128 G HA3 0.595 4.533 3.960 -0.037 0.000 0.319 128 G C -1.361 173.574 174.900 0.058 0.000 1.158 128 G CA -0.526 44.610 45.100 0.060 0.000 0.899 128 G HN 0.345 nan 8.290 nan 0.000 0.502 129 V N 0.989 120.938 119.914 0.060 0.000 2.760 129 V HA 0.700 4.797 4.120 -0.037 0.000 0.309 129 V C -1.950 174.120 176.094 -0.040 0.000 1.077 129 V CA -0.924 61.379 62.300 0.005 0.000 0.910 129 V CB 1.755 33.587 31.823 0.016 0.000 1.008 129 V HN 0.757 nan 8.190 nan 0.000 0.424 130 Y N 5.500 125.648 120.300 -0.254 0.000 2.338 130 Y HA 0.733 5.261 4.550 -0.037 0.000 0.333 130 Y C -1.012 174.638 175.900 -0.416 0.000 0.968 130 Y CA -0.993 56.923 58.100 -0.306 0.000 1.123 130 Y CB 2.184 40.541 38.460 -0.172 0.000 1.165 130 Y HN 0.378 nan 8.280 nan 0.000 0.452 131 V N 9.225 128.515 119.914 -1.040 0.000 2.320 131 V HA 0.368 4.465 4.120 -0.037 0.000 0.268 131 V C -2.456 173.169 176.094 -0.782 0.000 1.021 131 V CA -1.522 60.195 62.300 -0.972 0.000 0.813 131 V CB 0.852 31.878 31.823 -1.329 0.000 1.054 131 V HN 0.634 nan 8.190 nan 0.000 0.444 132 P HA 0.524 nan 4.420 nan 0.000 0.281 132 P C -1.450 175.752 177.300 -0.163 0.000 1.249 132 P CA -0.166 62.611 63.100 -0.539 0.000 0.810 132 P CB 1.309 32.710 31.700 -0.498 0.000 1.008 133 Y N -3.229 117.005 120.300 -0.109 0.000 2.670 133 Y HA 0.467 4.996 4.550 -0.036 0.000 0.334 133 Y C -0.280 175.621 175.900 0.002 0.000 1.185 133 Y CA -1.341 56.739 58.100 -0.034 0.000 1.053 133 Y CB -0.238 38.230 38.460 0.013 0.000 1.298 133 Y HN 0.058 nan 8.280 nan 0.000 0.459 134 T N 3.697 118.361 114.554 0.184 0.000 2.800 134 T HA 0.206 4.533 4.350 -0.037 0.000 0.266 134 T C 0.413 175.197 174.700 0.139 0.000 0.939 134 T CA 1.288 63.451 62.100 0.106 0.000 1.199 134 T CB -0.742 68.182 68.868 0.093 0.000 0.899 134 T HN 0.860 nan 8.240 nan 0.000 0.555 135 Q N 0.890 120.706 119.800 0.026 0.000 7.819 135 Q HA -0.084 4.234 4.340 -0.037 0.000 0.363 135 Q C 0.273 176.237 176.000 -0.059 0.000 0.943 135 Q CA 0.487 56.315 55.803 0.042 0.000 0.559 135 Q CB -1.322 27.508 28.738 0.152 0.000 0.194 135 Q HN 0.777 nan 8.270 nan 0.000 0.911 136 G N 0.969 109.554 108.800 -0.359 0.000 2.510 136 G HA2 0.535 4.473 3.960 -0.037 0.000 0.277 136 G HA3 0.535 4.473 3.960 -0.037 0.000 0.277 136 G C -2.059 172.262 174.900 -0.966 0.000 1.223 136 G CA -0.058 44.765 45.100 -0.461 0.000 0.887 136 G HN 0.487 nan 8.290 nan 0.000 0.485 137 K N -1.188 118.861 120.400 -0.585 0.000 2.607 137 K HA 0.506 4.804 4.320 -0.037 0.000 0.287 137 K C -1.768 174.887 176.600 0.091 0.000 0.996 137 K CA -0.996 55.062 56.287 -0.381 0.000 0.876 137 K CB 1.917 34.279 32.500 -0.230 0.000 1.496 137 K HN 1.110 nan 8.250 nan 0.000 0.415 138 W N 1.014 122.279 121.300 -0.059 0.000 2.936 138 W HA 0.710 5.350 4.660 -0.033 0.000 0.338 138 W C -1.492 174.980 176.519 -0.080 0.000 1.121 138 W CA -0.624 56.608 57.345 -0.187 0.000 1.209 138 W CB 1.404 30.472 29.460 -0.653 0.000 1.420 138 W HN 0.855 nan 8.180 nan 0.000 0.516 139 E N 0.898 121.220 120.200 0.203 0.000 2.314 139 E HA 0.660 4.988 4.350 -0.037 0.000 0.272 139 E C -0.613 176.123 176.600 0.226 0.000 0.884 139 E CA -0.515 55.977 56.400 0.153 0.000 0.753 139 E CB 2.515 32.318 29.700 0.171 0.000 1.213 139 E HN 0.827 nan 8.360 nan 0.000 0.432 140 G N 2.113 111.031 108.800 0.197 0.000 2.606 140 G HA2 0.390 4.327 3.960 -0.037 0.000 0.300 140 G HA3 0.390 4.327 3.960 -0.037 0.000 0.300 140 G C -1.437 173.559 174.900 0.160 0.000 1.360 140 G CA -0.701 44.523 45.100 0.207 0.000 0.783 140 G HN 0.454 nan 8.290 nan 0.000 0.484 141 E N -0.318 119.978 120.200 0.161 0.000 2.183 141 E HA 0.524 4.851 4.350 -0.037 0.000 0.271 141 E C -0.429 176.289 176.600 0.197 0.000 0.919 141 E CA -0.513 55.979 56.400 0.153 0.000 0.781 141 E CB 2.523 32.303 29.700 0.135 0.000 1.140 141 E HN 0.305 nan 8.360 nan 0.000 0.402 142 L N 2.089 123.418 121.223 0.177 0.000 2.350 142 L HA 0.714 5.032 4.340 -0.037 0.000 0.275 142 L C 0.651 177.638 176.870 0.195 0.000 1.099 142 L CA -0.195 54.756 54.840 0.184 0.000 0.808 142 L CB 1.051 43.193 42.059 0.138 0.000 1.149 142 L HN 0.678 nan 8.230 nan 0.000 0.442 143 G N 0.353 109.279 108.800 0.211 0.000 2.548 143 G HA2 0.586 4.524 3.960 -0.037 0.000 0.301 143 G HA3 0.586 4.524 3.960 -0.037 0.000 0.301 143 G C -1.252 173.717 174.900 0.115 0.000 1.349 143 G CA -0.189 44.978 45.100 0.111 0.000 0.792 143 G HN 0.564 nan 8.290 nan 0.000 0.481 144 T N -1.989 112.555 114.554 -0.016 0.000 2.916 144 T HA 0.787 5.115 4.350 -0.037 0.000 0.292 144 T C -1.366 173.403 174.700 0.115 0.000 1.055 144 T CA -0.617 61.524 62.100 0.069 0.000 1.009 144 T CB 2.860 71.740 68.868 0.019 0.000 1.118 144 T HN 0.668 nan 8.240 nan 0.000 0.497 145 D N -0.242 120.264 120.400 0.177 0.000 2.710 145 D HA 0.291 4.908 4.640 -0.037 0.000 0.276 145 D C -1.094 175.296 176.300 0.149 0.000 1.267 145 D CA -0.657 53.469 54.000 0.209 0.000 0.772 145 D CB 1.550 42.570 40.800 0.368 0.000 1.299 145 D HN 0.697 nan 8.370 nan 0.000 0.421 146 L N 0.958 122.259 121.223 0.130 0.000 2.367 146 L HA 0.525 4.843 4.340 -0.037 0.000 0.275 146 L C -0.138 176.787 176.870 0.092 0.000 1.129 146 L CA -0.554 54.340 54.840 0.090 0.000 0.839 146 L CB 1.018 43.120 42.059 0.073 0.000 1.133 146 L HN 0.069 nan 8.230 nan 0.000 0.453 147 V N 2.142 122.105 119.914 0.081 0.000 2.709 147 V HA 0.547 4.645 4.120 -0.037 0.000 0.308 147 V C -0.282 175.853 176.094 0.067 0.000 1.062 147 V CA -0.422 61.923 62.300 0.074 0.000 0.901 147 V CB 2.120 33.987 31.823 0.073 0.000 1.003 147 V HN 0.847 nan 8.190 nan 0.000 0.425 148 S N 3.848 119.569 115.700 0.036 0.000 2.599 148 S HA 0.739 5.187 4.470 -0.037 0.000 0.287 148 S C -0.777 173.826 174.600 0.005 0.000 1.105 148 S CA -0.583 57.635 58.200 0.030 0.000 0.899 148 S CB 2.021 65.231 63.200 0.017 0.000 1.100 148 S HN 0.559 nan 8.310 nan 0.000 0.482 149 I N 2.714 123.294 120.570 0.016 0.000 2.405 149 I HA 0.284 4.431 4.170 -0.037 0.000 0.280 149 I C -2.014 174.100 176.117 -0.005 0.000 1.027 149 I CA -2.209 59.096 61.300 0.010 0.000 1.161 149 I CB 1.683 39.699 38.000 0.026 0.000 1.300 149 I HN 0.391 nan 8.210 nan 0.000 0.463 150 P HA -0.180 nan 4.420 nan 0.000 0.216 150 P C 0.492 177.592 177.300 -0.333 0.000 1.153 150 P CA 1.560 64.539 63.100 -0.202 0.000 0.858 150 P CB 0.049 31.593 31.700 -0.259 0.000 0.789 151 H N -1.143 117.957 119.070 0.049 0.000 2.499 151 H HA 0.524 5.071 4.556 -0.014 0.000 0.262 151 H C 0.942 176.310 175.328 0.068 0.000 1.363 151 H CA 0.007 56.090 56.048 0.057 0.000 1.072 151 H CB -0.008 29.787 29.762 0.055 0.000 1.602 151 H HN 0.125 nan 8.280 nan 0.000 0.526 152 G N 1.104 109.973 108.800 0.116 0.000 3.107 152 G HA2 0.296 4.233 3.960 -0.037 0.000 0.233 152 G HA3 0.296 4.233 3.960 -0.037 0.000 0.233 152 G C -2.622 172.343 174.900 0.108 0.000 1.168 152 G CA -1.049 44.125 45.100 0.122 0.000 0.801 152 G HN -0.017 nan 8.290 nan 0.000 0.605 153 P HA 0.157 nan 4.420 nan 0.000 0.271 153 P C -0.700 176.627 177.300 0.045 0.000 1.218 153 P CA -0.247 62.904 63.100 0.083 0.000 0.780 153 P CB 0.912 32.657 31.700 0.076 0.000 0.901 154 N N 1.844 120.564 118.700 0.033 0.000 3.254 154 N HA 0.180 4.898 4.740 -0.037 0.000 0.308 154 N C -0.460 175.057 175.510 0.010 0.000 1.281 154 N CA -0.208 52.851 53.050 0.015 0.000 1.212 154 N CB -0.928 37.565 38.487 0.011 0.000 1.478 154 N HN 0.198 nan 8.380 nan 0.000 0.548 155 V N -2.282 117.636 119.914 0.007 0.000 3.130 155 V HA 0.740 4.837 4.120 -0.037 0.000 0.310 155 V C -0.099 175.991 176.094 -0.007 0.000 1.158 155 V CA -0.822 61.474 62.300 -0.006 0.000 1.029 155 V CB 1.846 33.654 31.823 -0.026 0.000 1.057 155 V HN 0.068 nan 8.190 nan 0.000 0.436 156 T N 1.416 115.960 114.554 -0.017 0.000 2.881 156 T HA 0.721 5.048 4.350 -0.037 0.000 0.290 156 T C -0.816 173.862 174.700 -0.037 0.000 1.000 156 T CA -0.401 61.693 62.100 -0.009 0.000 0.978 156 T CB 1.620 70.490 68.868 0.004 0.000 0.997 156 T HN 0.761 nan 8.240 nan 0.000 0.443 157 V N 2.956 122.846 119.914 -0.041 0.000 2.680 157 V HA 0.530 4.628 4.120 -0.037 0.000 0.309 157 V C 0.157 176.228 176.094 -0.038 0.000 1.052 157 V CA -1.143 61.100 62.300 -0.095 0.000 0.908 157 V CB 2.012 33.686 31.823 -0.248 0.000 1.001 157 V HN 0.758 nan 8.190 nan 0.000 0.431 158 R N 3.170 123.644 120.500 -0.042 0.000 2.242 158 R HA 0.643 4.961 4.340 -0.037 0.000 0.334 158 R C -0.271 176.025 176.300 -0.007 0.000 1.071 158 R CA 0.093 56.193 56.100 -0.001 0.000 0.922 158 R CB 0.439 30.737 30.300 -0.003 0.000 1.023 158 R HN 0.887 nan 8.270 nan 0.000 0.458 159 A N 4.279 127.135 122.820 0.059 0.000 2.384 159 A HA 0.434 4.731 4.320 -0.037 0.000 0.312 159 A C -0.858 176.831 177.584 0.175 0.000 1.113 159 A CA -1.074 51.021 52.037 0.097 0.000 0.779 159 A CB 1.102 20.210 19.000 0.181 0.000 1.307 159 A HN 0.782 nan 8.150 nan 0.000 0.436 160 N N 0.226 119.037 118.700 0.185 0.000 2.492 160 N HA 0.368 5.086 4.740 -0.037 0.000 0.260 160 N C -0.873 174.837 175.510 0.333 0.000 1.215 160 N CA 0.660 53.839 53.050 0.214 0.000 0.923 160 N CB 0.580 39.173 38.487 0.176 0.000 1.092 160 N HN 0.511 nan 8.380 nan 0.000 0.448 161 I N 0.682 121.423 120.570 0.285 0.000 2.512 161 I HA 0.298 4.446 4.170 -0.037 0.000 0.287 161 I C -0.350 175.882 176.117 0.192 0.000 1.069 161 I CA -1.001 60.440 61.300 0.234 0.000 1.056 161 I CB 1.929 40.056 38.000 0.212 0.000 1.229 161 I HN 0.364 nan 8.210 nan 0.000 0.429 162 A N 4.984 127.871 122.820 0.112 0.000 2.310 162 A HA 0.741 5.039 4.320 -0.037 0.000 0.300 162 A C 0.329 177.981 177.584 0.113 0.000 1.269 162 A CA -0.375 51.764 52.037 0.169 0.000 0.909 162 A CB 0.355 19.517 19.000 0.270 0.000 1.144 162 A HN 0.811 nan 8.150 nan 0.000 0.540 163 A N 4.234 127.169 122.820 0.192 0.000 2.506 163 A HA 0.526 4.824 4.320 -0.037 0.000 0.320 163 A C 0.109 177.786 177.584 0.155 0.000 1.424 163 A CA -0.379 51.769 52.037 0.185 0.000 1.044 163 A CB -0.565 18.547 19.000 0.186 0.000 1.140 163 A HN 0.771 nan 8.150 nan 0.000 0.538 164 I N 3.494 124.144 120.570 0.134 0.000 2.578 164 I HA 0.007 4.155 4.170 -0.037 0.000 0.286 164 I C 1.596 177.795 176.117 0.137 0.000 1.126 164 I CA 0.337 61.732 61.300 0.158 0.000 1.380 164 I CB 0.598 38.665 38.000 0.112 0.000 1.408 164 I HN 0.805 nan 8.210 nan 0.000 0.532 165 T N 1.272 115.898 114.554 0.121 0.000 3.023 165 T HA 0.249 4.576 4.350 -0.037 0.000 0.249 165 T C 0.554 175.301 174.700 0.079 0.000 1.050 165 T CA 0.047 62.184 62.100 0.063 0.000 1.088 165 T CB 0.268 69.162 68.868 0.043 0.000 0.946 165 T HN 0.548 nan 8.240 nan 0.000 0.480 166 E N 0.635 120.910 120.200 0.125 0.000 2.343 166 E HA 0.595 4.923 4.350 -0.037 0.000 0.278 166 E C -1.431 175.277 176.600 0.179 0.000 0.910 166 E CA -0.734 55.747 56.400 0.136 0.000 0.757 166 E CB 2.470 32.223 29.700 0.088 0.000 1.218 166 E HN 0.409 nan 8.360 nan 0.000 0.435 167 S N 1.215 117.039 115.700 0.208 0.000 2.595 167 S HA 0.657 5.105 4.470 -0.037 0.000 0.270 167 S C -2.029 172.713 174.600 0.237 0.000 1.145 167 S CA -1.180 57.148 58.200 0.214 0.000 0.825 167 S CB 1.619 64.931 63.200 0.187 0.000 1.107 167 S HN 0.442 nan 8.310 nan 0.000 0.461 168 D N -0.129 120.399 120.400 0.212 0.000 2.947 168 D HA 0.548 5.166 4.640 -0.037 0.000 0.224 168 D C -0.766 175.683 176.300 0.247 0.000 1.230 168 D CA -0.846 53.282 54.000 0.214 0.000 0.871 168 D CB 0.922 41.792 40.800 0.118 0.000 1.671 168 D HN 0.474 nan 8.370 nan 0.000 0.507 169 K N 0.516 121.093 120.400 0.296 0.000 3.016 169 K HA -0.229 4.069 4.320 -0.037 0.000 0.262 169 K C -0.315 176.526 176.600 0.402 0.000 1.043 169 K CA 0.370 56.851 56.287 0.324 0.000 0.761 169 K CB -1.454 31.205 32.500 0.264 0.000 1.230 169 K HN 0.632 nan 8.250 nan 0.000 0.485 170 F N -0.101 119.955 119.950 0.177 0.000 2.289 170 F HA 0.204 4.710 4.527 -0.034 0.000 0.280 170 F C 0.970 176.725 175.800 -0.076 0.000 1.045 170 F CA 0.254 58.262 58.000 0.013 0.000 1.236 170 F CB 0.109 38.960 39.000 -0.248 0.000 1.116 170 F HN -0.038 nan 8.300 nan 0.000 0.550 171 F N 1.761 121.752 119.950 0.068 0.000 2.450 171 F HA 0.279 4.782 4.527 -0.040 0.000 0.339 171 F C 0.063 175.796 175.800 -0.111 0.000 1.146 171 F CA -0.151 57.712 58.000 -0.228 0.000 1.267 171 F CB 0.197 39.068 39.000 -0.216 0.000 1.178 171 F HN -0.248 nan 8.300 nan 0.000 0.585 172 I N 2.032 122.415 120.570 -0.313 0.000 2.406 172 I HA 0.154 4.302 4.170 -0.037 0.000 0.290 172 I C -0.347 175.430 176.117 -0.567 0.000 0.999 172 I CA -0.978 60.113 61.300 -0.348 0.000 1.124 172 I CB 1.517 39.347 38.000 -0.284 0.000 1.289 172 I HN 0.491 nan 8.210 nan 0.000 0.441 173 N N 4.512 122.646 118.700 -0.943 0.000 2.414 173 N HA 0.147 4.865 4.740 -0.037 0.000 0.268 173 N C 0.910 176.121 175.510 -0.497 0.000 1.286 173 N CA 1.669 54.108 53.050 -1.019 0.000 0.896 173 N CB 0.479 38.199 38.487 -1.279 0.000 1.093 173 N HN 0.884 nan 8.380 nan 0.000 0.480 174 G N 1.687 110.255 108.800 -0.387 0.000 2.175 174 G HA2 -0.327 3.610 3.960 -0.037 0.000 0.244 174 G HA3 -0.327 3.610 3.960 -0.037 0.000 0.244 174 G C 1.043 175.785 174.900 -0.262 0.000 0.982 174 G CA 0.748 45.683 45.100 -0.275 0.000 0.641 174 G HN 0.853 nan 8.290 nan 0.000 0.527 175 S N 0.222 115.704 115.700 -0.364 0.000 2.453 175 S HA 0.001 4.449 4.470 -0.037 0.000 0.231 175 S C 1.395 175.851 174.600 -0.239 0.000 1.005 175 S CA 1.400 59.414 58.200 -0.309 0.000 0.949 175 S CB -0.227 62.606 63.200 -0.612 0.000 0.774 175 S HN 1.657 nan 8.310 nan 0.000 0.510 176 N N 0.530 118.994 118.700 -0.394 0.000 2.828 176 N HA -0.121 4.597 4.740 -0.037 0.000 0.248 176 N C -0.392 174.783 175.510 -0.558 0.000 1.044 176 N CA 1.443 54.246 53.050 -0.411 0.000 0.851 176 N CB -1.874 36.467 38.487 -0.243 0.000 1.136 176 N HN 0.891 nan 8.380 nan 0.000 0.572 177 W N -0.774 120.279 121.300 -0.410 0.000 2.639 177 W HA 0.689 5.319 4.660 -0.050 0.000 0.347 177 W C 0.210 176.649 176.519 -0.133 0.000 1.067 177 W CA -0.667 56.469 57.345 -0.348 0.000 1.218 177 W CB 0.592 29.928 29.460 -0.205 0.000 1.393 177 W HN -0.056 nan 8.180 nan 0.000 0.557 178 E N 1.179 121.538 120.200 0.265 0.000 2.562 178 E HA 0.353 4.681 4.350 -0.037 0.000 0.214 178 E C 0.546 177.395 176.600 0.414 0.000 0.979 178 E CA 0.058 56.576 56.400 0.198 0.000 1.002 178 E CB 1.404 31.132 29.700 0.047 0.000 1.048 178 E HN 0.662 nan 8.360 nan 0.000 0.488 179 G N 0.054 109.149 108.800 0.490 0.000 2.548 179 G HA2 0.533 4.471 3.960 -0.037 0.000 0.301 179 G HA3 0.533 4.471 3.960 -0.037 0.000 0.301 179 G C -1.836 173.084 174.900 0.034 0.000 1.349 179 G CA -0.726 44.532 45.100 0.262 0.000 0.792 179 G HN 0.051 nan 8.290 nan 0.000 0.481 180 I N 0.119 120.623 120.570 -0.111 0.000 2.582 180 I HA 0.578 4.725 4.170 -0.037 0.000 0.292 180 I C -1.145 174.937 176.117 -0.058 0.000 1.066 180 I CA -1.136 60.045 61.300 -0.197 0.000 1.053 180 I CB 1.876 39.744 38.000 -0.220 0.000 1.241 180 I HN 0.430 nan 8.210 nan 0.000 0.421 181 L N 7.856 129.045 121.223 -0.056 0.000 2.297 181 L HA 0.525 4.843 4.340 -0.037 0.000 0.277 181 L C 0.139 176.964 176.870 -0.076 0.000 1.040 181 L CA -0.403 54.437 54.840 -0.001 0.000 0.867 181 L CB 0.841 42.812 42.059 -0.146 0.000 1.244 181 L HN 0.811 nan 8.230 nan 0.000 0.433 182 G N 4.789 113.585 108.800 -0.008 0.000 2.372 182 G HA2 0.303 4.241 3.960 -0.037 0.000 0.286 182 G HA3 0.303 4.241 3.960 -0.037 0.000 0.286 182 G C 0.486 175.365 174.900 -0.035 0.000 1.153 182 G CA -0.348 44.737 45.100 -0.025 0.000 0.985 182 G HN 0.754 nan 8.290 nan 0.000 0.429 183 L N 2.033 123.194 121.223 -0.104 0.000 2.607 183 L HA 0.258 4.575 4.340 -0.037 0.000 0.228 183 L C 1.914 178.747 176.870 -0.061 0.000 1.123 183 L CA -0.143 54.603 54.840 -0.157 0.000 0.890 183 L CB -0.034 41.735 42.059 -0.482 0.000 1.103 183 L HN 0.586 nan 8.230 nan 0.000 0.468 184 A N -0.833 121.930 122.820 -0.095 0.000 2.260 184 A HA 0.373 4.671 4.320 -0.037 0.000 0.278 184 A C -0.623 176.739 177.584 -0.371 0.000 1.269 184 A CA -0.109 51.711 52.037 -0.362 0.000 0.824 184 A CB 0.038 18.875 19.000 -0.273 0.000 1.238 184 A HN 0.100 nan 8.150 nan 0.000 0.507 185 Y N -1.740 118.438 120.300 -0.205 0.000 2.326 185 Y HA 0.419 4.948 4.550 -0.035 0.000 0.324 185 Y C 1.674 177.553 175.900 -0.035 0.000 1.291 185 Y CA 0.201 58.251 58.100 -0.083 0.000 1.348 185 Y CB 0.924 39.339 38.460 -0.075 0.000 1.294 185 Y HN 0.673 nan 8.280 nan 0.000 0.525 186 A N 0.422 123.358 122.820 0.194 0.000 1.986 186 A HA -0.244 4.054 4.320 -0.037 0.000 0.220 186 A C 1.982 179.622 177.584 0.093 0.000 1.171 186 A CA 1.991 54.098 52.037 0.118 0.000 0.640 186 A CB -0.757 18.308 19.000 0.108 0.000 0.811 186 A HN 0.959 nan 8.150 nan 0.000 0.451 187 E N -0.063 120.203 120.200 0.110 0.000 2.171 187 E HA -0.201 4.127 4.350 -0.037 0.000 0.197 187 E C 1.446 178.099 176.600 0.088 0.000 0.997 187 E CA 1.579 58.038 56.400 0.098 0.000 0.810 187 E CB -0.230 29.549 29.700 0.131 0.000 0.738 187 E HN 0.865 nan 8.360 nan 0.000 0.467 188 I N -2.791 117.804 120.570 0.041 0.000 3.941 188 I HA 0.396 4.544 4.170 -0.037 0.000 0.335 188 I C 0.446 176.557 176.117 -0.010 0.000 1.402 188 I CA -0.617 60.667 61.300 -0.025 0.000 1.112 188 I CB 0.595 38.433 38.000 -0.269 0.000 1.043 188 I HN -0.133 nan 8.210 nan 0.000 0.395 189 A N 1.962 124.801 122.820 0.031 0.000 2.407 189 A HA 0.583 4.880 4.320 -0.037 0.000 0.248 189 A C 0.107 177.729 177.584 0.063 0.000 1.082 189 A CA -0.260 51.814 52.037 0.062 0.000 0.785 189 A CB 0.356 19.404 19.000 0.080 0.000 1.020 189 A HN 0.353 nan 8.150 nan 0.000 0.489 190 R N 2.125 122.675 120.500 0.084 0.000 2.460 190 R HA 0.376 4.694 4.340 -0.037 0.000 0.303 190 R C -2.224 174.115 176.300 0.065 0.000 0.968 190 R CA -2.369 53.758 56.100 0.045 0.000 0.889 190 R CB 0.913 31.206 30.300 -0.013 0.000 1.123 190 R HN 0.533 nan 8.270 nan 0.000 0.455 191 P HA -0.047 nan 4.420 nan 0.000 0.227 191 P C -0.298 177.016 177.300 0.024 0.000 1.161 191 P CA 1.008 64.115 63.100 0.012 0.000 0.788 191 P CB 0.583 32.293 31.700 0.018 0.000 0.822 192 D N -0.866 119.557 120.400 0.038 0.000 2.768 192 D HA 0.004 4.622 4.640 -0.037 0.000 0.327 192 D C -0.540 175.789 176.300 0.048 0.000 1.302 192 D CA -0.370 53.654 54.000 0.039 0.000 0.897 192 D CB 0.205 41.025 40.800 0.033 0.000 1.420 192 D HN -0.231 nan 8.370 nan 0.000 0.494 193 D N -0.842 119.586 120.400 0.045 0.000 2.363 193 D HA -0.108 4.509 4.640 -0.037 0.000 0.220 193 D C 1.643 177.973 176.300 0.050 0.000 0.994 193 D CA 0.951 54.981 54.000 0.051 0.000 0.890 193 D CB -0.211 40.617 40.800 0.046 0.000 0.906 193 D HN 0.272 nan 8.370 nan 0.000 0.530 194 S N -0.473 115.253 115.700 0.044 0.000 2.481 194 S HA -0.048 4.399 4.470 -0.037 0.000 0.231 194 S C 0.862 175.492 174.600 0.050 0.000 0.996 194 S CA -0.435 57.790 58.200 0.041 0.000 0.942 194 S CB -0.523 62.697 63.200 0.034 0.000 0.768 194 S HN 0.239 nan 8.310 nan 0.000 0.520 195 L N 3.219 124.480 121.223 0.062 0.000 2.385 195 L HA 0.359 4.676 4.340 -0.037 0.000 0.285 195 L C 0.207 177.127 176.870 0.084 0.000 1.125 195 L CA -0.184 54.703 54.840 0.077 0.000 0.890 195 L CB 0.005 42.120 42.059 0.094 0.000 1.251 195 L HN 0.264 nan 8.230 nan 0.000 0.445 196 E N 6.435 126.679 120.200 0.072 0.000 2.493 196 E HA 0.057 4.385 4.350 -0.037 0.000 0.255 196 E C -2.106 174.549 176.600 0.091 0.000 0.999 196 E CA -1.363 55.078 56.400 0.068 0.000 0.934 196 E CB 0.548 30.271 29.700 0.039 0.000 0.940 196 E HN 0.434 nan 8.360 nan 0.000 0.473 197 P HA -0.057 nan 4.420 nan 0.000 0.270 197 P C -0.013 177.365 177.300 0.130 0.000 1.223 197 P CA -0.096 63.085 63.100 0.135 0.000 0.785 197 P CB 0.381 32.151 31.700 0.117 0.000 0.923 198 F N 1.444 121.405 119.950 0.019 0.000 2.091 198 F HA -0.235 4.272 4.527 -0.034 0.000 0.299 198 F C 1.990 177.758 175.800 -0.053 0.000 1.103 198 F CA 1.519 59.476 58.000 -0.072 0.000 1.228 198 F CB -0.602 38.273 39.000 -0.208 0.000 0.984 198 F HN 0.195 nan 8.300 nan 0.000 0.477 199 F N 1.310 121.213 119.950 -0.078 0.000 2.216 199 F HA -0.195 4.308 4.527 -0.040 0.000 0.300 199 F C 2.330 178.034 175.800 -0.160 0.000 1.085 199 F CA 1.962 59.870 58.000 -0.153 0.000 1.326 199 F CB -0.555 38.431 39.000 -0.023 0.000 1.027 199 F HN 0.042 nan 8.300 nan 0.000 0.497 200 D N -0.768 119.664 120.400 0.052 0.000 2.117 200 D HA -0.157 4.460 4.640 -0.037 0.000 0.197 200 D C 2.342 178.563 176.300 -0.131 0.000 0.987 200 D CA 1.667 55.675 54.000 0.013 0.000 0.829 200 D CB -0.158 40.685 40.800 0.072 0.000 0.961 200 D HN 0.256 nan 8.370 nan 0.000 0.460 201 S N 1.028 116.602 115.700 -0.208 0.000 2.368 201 S HA -0.147 4.300 4.470 -0.037 0.000 0.225 201 S C 1.963 176.331 174.600 -0.387 0.000 1.030 201 S CA 0.408 58.449 58.200 -0.265 0.000 0.999 201 S CB -0.296 62.742 63.200 -0.271 0.000 0.844 201 S HN 0.150 nan 8.310 nan 0.000 0.459 202 L N 1.962 122.809 121.223 -0.628 0.000 2.012 202 L HA -0.074 4.243 4.340 -0.037 0.000 0.210 202 L C 2.183 178.772 176.870 -0.468 0.000 1.073 202 L CA 1.668 56.108 54.840 -0.666 0.000 0.748 202 L CB -0.670 40.806 42.059 -0.971 0.000 0.891 202 L HN 0.140 nan 8.230 nan 0.000 0.431 203 V N -0.551 119.098 119.914 -0.441 0.000 2.358 203 V HA -0.267 3.830 4.120 -0.037 0.000 0.246 203 V C 2.567 178.550 176.094 -0.185 0.000 1.047 203 V CA 2.011 64.151 62.300 -0.267 0.000 1.035 203 V CB -0.645 31.092 31.823 -0.142 0.000 0.658 203 V HN 0.434 nan 8.190 nan 0.000 0.452 204 K N -0.266 120.033 120.400 -0.168 0.000 2.057 204 K HA -0.172 4.125 4.320 -0.037 0.000 0.206 204 K C 2.209 178.712 176.600 -0.162 0.000 1.050 204 K CA 1.485 57.694 56.287 -0.131 0.000 0.935 204 K CB -0.136 32.306 32.500 -0.097 0.000 0.715 204 K HN 0.536 nan 8.250 nan 0.000 0.439 205 Q N -0.121 119.565 119.800 -0.191 0.000 2.398 205 Q HA -0.009 4.308 4.340 -0.037 0.000 0.204 205 Q C 0.717 176.586 176.000 -0.218 0.000 0.932 205 Q CA 0.817 56.510 55.803 -0.183 0.000 0.916 205 Q CB 0.673 29.310 28.738 -0.168 0.000 1.024 205 Q HN 0.333 nan 8.270 nan 0.000 0.504 206 T N -3.762 110.644 114.554 -0.247 0.000 2.807 206 T HA 0.280 4.607 4.350 -0.037 0.000 0.277 206 T C -0.028 174.484 174.700 -0.313 0.000 1.006 206 T CA -0.765 61.186 62.100 -0.248 0.000 1.006 206 T CB 0.959 69.734 68.868 -0.154 0.000 1.274 206 T HN 0.049 nan 8.240 nan 0.000 0.569 207 H N -1.000 118.041 119.070 -0.048 0.000 2.519 207 H HA 0.468 5.001 4.556 -0.038 0.000 0.289 207 H C 0.121 175.441 175.328 -0.013 0.000 1.040 207 H CA -0.272 55.761 56.048 -0.025 0.000 1.165 207 H CB -0.014 29.740 29.762 -0.013 0.000 1.462 207 H HN 0.231 nan 8.280 nan 0.000 0.555 208 V N 3.227 123.158 119.914 0.028 0.000 2.521 208 V HA 0.056 4.154 4.120 -0.037 0.000 0.286 208 V C -1.775 174.346 176.094 0.045 0.000 1.034 208 V CA -1.619 60.699 62.300 0.030 0.000 1.045 208 V CB 0.733 32.525 31.823 -0.052 0.000 0.974 208 V HN 0.217 nan 8.190 nan 0.000 0.480 209 P HA 0.034 nan 4.420 nan 0.000 0.267 209 P C -0.140 177.284 177.300 0.206 0.000 1.200 209 P CA -0.186 63.001 63.100 0.146 0.000 0.772 209 P CB 0.297 32.099 31.700 0.169 0.000 0.855 210 N N 2.854 121.683 118.700 0.215 0.000 3.050 210 N HA 0.242 4.960 4.740 -0.037 0.000 0.289 210 N C -1.032 174.683 175.510 0.341 0.000 1.209 210 N CA 0.251 53.506 53.050 0.343 0.000 1.154 210 N CB -1.159 37.478 38.487 0.250 0.000 1.444 210 N HN 0.342 nan 8.380 nan 0.000 0.529 211 L N 2.158 123.636 121.223 0.424 0.000 2.643 211 L HA 0.502 4.820 4.340 -0.037 0.000 0.256 211 L C -1.835 175.202 176.870 0.279 0.000 0.931 211 L CA -0.889 54.063 54.840 0.187 0.000 0.895 211 L CB 0.889 43.004 42.059 0.094 0.000 1.430 211 L HN 0.180 nan 8.230 nan 0.000 0.419 212 F N 1.656 121.564 119.950 -0.069 0.000 2.626 212 F HA 0.930 5.434 4.527 -0.039 0.000 0.311 212 F C -0.929 174.799 175.800 -0.121 0.000 1.088 212 F CA -0.464 57.482 58.000 -0.090 0.000 0.949 212 F CB 1.815 40.696 39.000 -0.198 0.000 1.322 212 F HN 0.447 nan 8.300 nan 0.000 0.461 213 S N 2.111 117.829 115.700 0.029 0.000 2.570 213 S HA 0.861 5.309 4.470 -0.037 0.000 0.286 213 S C -1.907 172.708 174.600 0.025 0.000 1.099 213 S CA -0.720 57.380 58.200 -0.166 0.000 0.913 213 S CB 2.061 64.980 63.200 -0.469 0.000 1.085 213 S HN 0.753 nan 8.310 nan 0.000 0.480 214 L N 1.758 122.953 121.223 -0.047 0.000 2.376 214 L HA 0.536 4.854 4.340 -0.037 0.000 0.275 214 L C -0.485 176.441 176.870 0.093 0.000 0.987 214 L CA -0.136 54.731 54.840 0.045 0.000 0.828 214 L CB 1.670 43.757 42.059 0.047 0.000 1.249 214 L HN 0.962 nan 8.230 nan 0.000 0.409 215 Q N 3.893 123.785 119.800 0.154 0.000 2.456 215 Q HA 0.426 4.743 4.340 -0.037 0.000 0.252 215 Q C -1.518 174.468 176.000 -0.023 0.000 1.042 215 Q CA -0.830 55.063 55.803 0.150 0.000 0.766 215 Q CB 1.108 29.941 28.738 0.159 0.000 1.196 215 Q HN 0.396 nan 8.270 nan 0.000 0.504 216 L N 3.482 124.638 121.223 -0.113 0.000 2.265 216 L HA 0.248 4.566 4.340 -0.037 0.000 0.288 216 L C 0.399 177.233 176.870 -0.059 0.000 1.058 216 L CA 0.080 54.747 54.840 -0.288 0.000 0.809 216 L CB 1.145 42.880 42.059 -0.540 0.000 1.179 216 L HN 0.799 nan 8.230 nan 0.000 0.429 217 c N 1.621 120.253 118.600 0.054 0.000 2.865 217 c HA 0.548 5.096 4.570 -0.037 0.000 0.280 217 c C 1.462 175.600 174.090 0.079 0.000 1.255 217 c CA 0.209 56.575 56.329 0.063 0.000 1.705 217 c CB -0.920 41.614 42.510 0.041 0.000 2.080 217 c HN 1.102 nan 8.230 nan 0.000 0.591 218 G N 1.164 110.074 108.800 0.183 0.000 2.562 218 G HA2 0.018 3.955 3.960 -0.037 0.000 0.250 218 G HA3 0.018 3.955 3.960 -0.037 0.000 0.250 218 G C 0.618 175.511 174.900 -0.013 0.000 1.269 218 G CA 0.137 45.299 45.100 0.102 0.000 0.919 218 G HN 0.739 nan 8.290 nan 0.000 0.574 219 A N -0.847 121.929 122.820 -0.072 0.000 2.054 219 A HA 0.775 5.072 4.320 -0.037 0.000 0.221 219 A C 2.313 179.769 177.584 -0.212 0.000 1.587 219 A CA 2.103 54.041 52.037 -0.166 0.000 0.664 219 A CB -0.600 18.276 19.000 -0.207 0.000 1.248 219 A HN 3.068 nan 8.150 nan 0.000 0.527 220 G N -1.930 106.739 108.800 -0.219 0.000 2.850 220 G HA2 0.105 4.043 3.960 -0.037 0.000 0.686 220 G HA3 0.105 4.043 3.960 -0.037 0.000 0.686 220 G C -0.685 174.075 174.900 -0.234 0.000 1.164 220 G CA -0.078 44.917 45.100 -0.174 0.000 0.826 220 G HN 0.729 nan 8.290 nan 0.000 0.586 229 L N 2.816 124.022 121.223 -0.028 0.000 2.525 229 L HA 0.546 4.863 4.340 -0.037 0.000 0.278 229 L C 1.367 178.210 176.870 -0.045 0.000 1.218 229 L CA 0.890 55.708 54.840 -0.037 0.000 0.878 229 L CB 0.811 42.843 42.059 -0.045 0.000 1.127 229 L HN 1.146 nan 8.230 nan 0.000 0.492 230 A N 3.444 126.229 122.820 -0.059 0.000 2.531 230 A HA 0.179 4.476 4.320 -0.037 0.000 0.236 230 A C 0.417 177.937 177.584 -0.106 0.000 1.062 230 A CA -0.134 51.846 52.037 -0.094 0.000 0.760 230 A CB 0.061 18.979 19.000 -0.137 0.000 0.995 230 A HN 0.689 nan 8.150 nan 0.000 0.501 231 S N 0.144 115.778 115.700 -0.109 0.000 2.548 231 S HA 0.434 4.882 4.470 -0.037 0.000 0.277 231 S C 0.313 174.823 174.600 -0.150 0.000 1.315 231 S CA -0.130 58.001 58.200 -0.115 0.000 1.050 231 S CB 0.711 63.862 63.200 -0.082 0.000 0.918 231 S HN 1.246 nan 8.310 nan 0.000 0.497 232 V N 0.882 120.675 119.914 -0.201 0.000 2.881 232 V HA 1.090 5.187 4.120 -0.037 0.000 0.316 232 V C 0.315 176.316 176.094 -0.155 0.000 1.070 232 V CA -0.569 61.605 62.300 -0.209 0.000 0.976 232 V CB 1.438 33.018 31.823 -0.404 0.000 1.038 232 V HN 0.885 nan 8.190 nan 0.000 0.446 233 G N -0.565 108.246 108.800 0.018 0.000 2.708 233 G HA2 0.937 4.875 3.960 -0.037 0.000 0.289 233 G HA3 0.937 4.875 3.960 -0.037 0.000 0.289 233 G C -0.460 174.549 174.900 0.182 0.000 1.416 233 G CA -0.213 44.923 45.100 0.061 0.000 0.829 233 G HN 1.769 nan 8.290 nan 0.000 0.480 234 G N -1.370 107.486 108.800 0.092 0.000 2.325 234 G HA2 0.584 4.522 3.960 -0.037 0.000 0.295 234 G HA3 0.584 4.522 3.960 -0.037 0.000 0.295 234 G C -1.351 173.558 174.900 0.015 0.000 1.274 234 G CA 0.133 45.257 45.100 0.039 0.000 0.857 234 G HN 1.312 nan 8.290 nan 0.000 0.499 235 S N -0.275 115.432 115.700 0.011 0.000 2.547 235 S HA 0.639 5.087 4.470 -0.037 0.000 0.281 235 S C -0.528 174.102 174.600 0.050 0.000 1.118 235 S CA -0.484 57.737 58.200 0.034 0.000 0.947 235 S CB 1.698 64.925 63.200 0.045 0.000 1.053 235 S HN 0.806 nan 8.310 nan 0.000 0.482 236 M N 4.752 124.382 119.600 0.049 0.000 2.066 236 M HA 0.480 4.937 4.480 -0.037 0.000 0.340 236 M C -1.629 174.730 176.300 0.098 0.000 1.053 236 M CA -0.666 54.671 55.300 0.061 0.000 0.983 236 M CB 0.167 32.770 32.600 0.006 0.000 1.520 236 M HN 0.461 nan 8.290 nan 0.000 0.428 237 I N 7.095 127.731 120.570 0.111 0.000 2.291 237 I HA 0.277 4.425 4.170 -0.037 0.000 0.290 237 I C -0.271 175.912 176.117 0.111 0.000 1.050 237 I CA -0.370 60.969 61.300 0.065 0.000 1.245 237 I CB 0.172 38.132 38.000 -0.066 0.000 1.405 237 I HN 0.731 nan 8.210 nan 0.000 0.478 238 I N 5.131 125.812 120.570 0.185 0.000 2.325 238 I HA 0.399 4.547 4.170 -0.037 0.000 0.291 238 I C 1.158 177.452 176.117 0.294 0.000 1.019 238 I CA 0.193 61.666 61.300 0.288 0.000 1.302 238 I CB 1.204 39.365 38.000 0.269 0.000 1.401 238 I HN 0.856 nan 8.210 nan 0.000 0.485 239 G N 3.761 112.759 108.800 0.331 0.000 2.132 239 G HA2 0.004 3.942 3.960 -0.037 0.000 0.234 239 G HA3 0.004 3.942 3.960 -0.037 0.000 0.234 239 G C 0.183 175.249 174.900 0.278 0.000 0.989 239 G CA -0.209 45.075 45.100 0.306 0.000 0.676 239 G HN 1.252 nan 8.290 nan 0.000 0.522 240 G N -1.372 107.466 108.800 0.062 0.000 2.321 240 G HA2 0.565 4.502 3.960 -0.037 0.000 0.296 240 G HA3 0.565 4.502 3.960 -0.037 0.000 0.296 240 G C -1.520 173.161 174.900 -0.366 0.000 1.287 240 G CA -0.368 44.669 45.100 -0.104 0.000 0.846 240 G HN 0.813 nan 8.290 nan 0.000 0.508 241 I N 0.948 121.343 120.570 -0.292 0.000 2.436 241 I HA 0.336 4.484 4.170 -0.037 0.000 0.289 241 I C -1.311 174.780 176.117 -0.044 0.000 1.010 241 I CA -0.647 60.586 61.300 -0.112 0.000 1.098 241 I CB 2.206 40.192 38.000 -0.023 0.000 1.266 241 I HN 0.355 nan 8.210 nan 0.000 0.434 242 D N 4.951 125.370 120.400 0.031 0.000 2.373 242 D HA 0.206 4.823 4.640 -0.037 0.000 0.227 242 D C 0.768 177.122 176.300 0.089 0.000 1.091 242 D CA -0.217 53.854 54.000 0.118 0.000 0.840 242 D CB 0.805 41.622 40.800 0.029 0.000 1.060 242 D HN 0.441 nan 8.370 nan 0.000 0.502 243 H N 0.855 119.982 119.070 0.094 0.000 2.521 243 H HA -0.081 4.452 4.556 -0.038 0.000 0.286 243 H C 2.061 177.212 175.328 -0.295 0.000 1.034 243 H CA 1.449 57.431 56.048 -0.109 0.000 1.278 243 H CB 0.312 30.021 29.762 -0.088 0.000 1.386 243 H HN 0.355 nan 8.280 nan 0.000 0.567 244 S N 0.043 115.712 115.700 -0.052 0.000 2.481 244 S HA -0.044 4.403 4.470 -0.037 0.000 0.231 244 S C 1.691 176.193 174.600 -0.164 0.000 0.996 244 S CA 0.528 58.669 58.200 -0.099 0.000 0.942 244 S CB -0.266 62.915 63.200 -0.033 0.000 0.768 244 S HN 0.382 nan 8.310 nan 0.000 0.520 245 L N 0.436 121.506 121.223 -0.255 0.000 2.591 245 L HA 0.299 4.616 4.340 -0.037 0.000 0.228 245 L C 0.394 177.105 176.870 -0.266 0.000 1.133 245 L CA -0.140 54.480 54.840 -0.367 0.000 0.880 245 L CB -0.449 41.165 42.059 -0.741 0.000 1.033 245 L HN 0.593 nan 8.230 nan 0.000 0.450 246 Y N -2.219 117.913 120.300 -0.280 0.000 2.597 246 Y HA 0.648 5.174 4.550 -0.040 0.000 0.340 246 Y C -0.441 175.444 175.900 -0.025 0.000 1.097 246 Y CA -1.543 56.495 58.100 -0.104 0.000 1.037 246 Y CB 0.975 39.427 38.460 -0.013 0.000 1.305 246 Y HN -0.088 nan 8.280 nan 0.000 0.463 247 T N -0.382 114.235 114.554 0.105 0.000 2.908 247 T HA 0.789 5.117 4.350 -0.037 0.000 0.290 247 T C 0.419 175.224 174.700 0.174 0.000 1.034 247 T CA -0.203 61.916 62.100 0.030 0.000 1.010 247 T CB 1.084 69.972 68.868 0.034 0.000 1.068 247 T HN 2.276 nan 8.240 nan 0.000 0.481 248 G N 1.728 110.595 108.800 0.112 0.000 2.562 248 G HA2 -0.104 3.834 3.960 -0.037 0.000 0.250 248 G HA3 -0.104 3.834 3.960 -0.037 0.000 0.250 248 G C -0.173 174.868 174.900 0.234 0.000 1.269 248 G CA -0.261 44.932 45.100 0.155 0.000 0.919 248 G HN 1.203 nan 8.290 nan 0.000 0.574 249 S N -0.415 115.400 115.700 0.192 0.000 2.585 249 S HA 0.615 5.063 4.470 -0.037 0.000 0.277 249 S C 0.455 175.046 174.600 -0.015 0.000 1.241 249 S CA -0.499 57.751 58.200 0.084 0.000 1.041 249 S CB 1.329 64.511 63.200 -0.029 0.000 0.987 249 S HN 0.621 nan 8.310 nan 0.000 0.512 250 L N 2.753 123.834 121.223 -0.238 0.000 2.281 250 L HA 0.323 4.641 4.340 -0.037 0.000 0.285 250 L C -1.016 175.425 176.870 -0.715 0.000 1.074 250 L CA -0.208 54.325 54.840 -0.512 0.000 0.817 250 L CB 0.405 42.062 42.059 -0.671 0.000 1.168 250 L HN 0.652 nan 8.230 nan 0.000 0.434 251 W N 3.186 124.047 121.300 -0.732 0.000 2.520 251 W HA 0.427 5.063 4.660 -0.039 0.000 0.323 251 W C -0.671 175.211 176.519 -1.061 0.000 1.062 251 W CA -0.200 56.562 57.345 -0.972 0.000 1.215 251 W CB 1.042 29.606 29.460 -1.493 0.000 1.340 251 W HN 0.232 nan 8.180 nan 0.000 0.516 252 Y N 1.651 121.769 120.300 -0.304 0.000 2.352 252 Y HA 0.456 4.984 4.550 -0.037 0.000 0.339 252 Y C 0.539 176.614 175.900 0.292 0.000 0.992 252 Y CA -0.802 57.278 58.100 -0.034 0.000 1.100 252 Y CB 2.074 40.486 38.460 -0.080 0.000 1.192 252 Y HN 0.140 nan 8.280 nan 0.000 0.458 253 T N 5.524 120.403 114.554 0.543 0.000 2.823 253 T HA 0.459 4.786 4.350 -0.037 0.000 0.279 253 T C -2.784 172.082 174.700 0.276 0.000 0.998 253 T CA -2.594 59.776 62.100 0.449 0.000 0.994 253 T CB 0.815 69.902 68.868 0.366 0.000 0.960 253 T HN 0.241 nan 8.240 nan 0.000 0.448 254 P HA 0.205 nan 4.420 nan 0.000 0.268 254 P C -0.326 177.073 177.300 0.164 0.000 1.205 254 P CA -0.069 63.125 63.100 0.157 0.000 0.771 254 P CB 0.196 31.973 31.700 0.127 0.000 0.858 255 I N 3.673 124.341 120.570 0.164 0.000 2.494 255 I HA 0.079 4.226 4.170 -0.037 0.000 0.289 255 I C 2.059 178.271 176.117 0.159 0.000 1.106 255 I CA 0.096 61.517 61.300 0.200 0.000 1.369 255 I CB 0.340 38.489 38.000 0.248 0.000 1.410 255 I HN 0.437 nan 8.210 nan 0.000 0.523 256 R N 5.911 126.520 120.500 0.182 0.000 2.075 256 R HA 0.028 4.346 4.340 -0.037 0.000 0.232 256 R C 0.744 177.119 176.300 0.126 0.000 1.126 256 R CA 1.179 57.371 56.100 0.153 0.000 0.963 256 R CB 0.298 30.707 30.300 0.182 0.000 0.858 256 R HN 0.624 nan 8.270 nan 0.000 0.435 257 R N 0.014 120.625 120.500 0.185 0.000 2.561 257 R HA 0.088 4.406 4.340 -0.037 0.000 0.266 257 R C -1.610 174.800 176.300 0.183 0.000 1.091 257 R CA -0.484 55.680 56.100 0.107 0.000 0.927 257 R CB 1.519 31.818 30.300 -0.002 0.000 1.240 257 R HN 0.090 nan 8.270 nan 0.000 0.449 258 E N 5.117 125.254 120.200 -0.104 0.000 1.802 258 E HA 0.049 4.376 4.350 -0.037 0.000 0.265 258 E C -0.182 176.380 176.600 -0.062 0.000 1.168 258 E CA 0.048 56.140 56.400 -0.514 0.000 1.033 258 E CB 0.222 29.279 29.700 -1.073 0.000 1.095 258 E HN 0.474 nan 8.360 nan 0.000 0.436 259 W N 1.651 122.917 121.300 -0.056 0.000 4.559 259 W HA 0.163 4.802 4.660 -0.035 0.000 0.172 259 W C -0.135 176.354 176.519 -0.049 0.000 3.305 259 W CA -0.292 57.049 57.345 -0.007 0.000 1.529 259 W CB -0.630 28.822 29.460 -0.013 0.000 1.951 259 W HN 0.030 nan 8.180 nan 0.000 0.514 260 Y N 0.789 120.805 120.300 -0.472 0.000 2.260 260 Y HA 0.215 4.742 4.550 -0.039 0.000 0.339 260 Y C 0.043 175.837 175.900 -0.175 0.000 1.317 260 Y CA -0.115 57.733 58.100 -0.421 0.000 1.514 260 Y CB -0.029 38.030 38.460 -0.669 0.000 1.382 260 Y HN -0.146 nan 8.280 nan 0.000 0.581 261 Y N 0.897 121.356 120.300 0.264 0.000 2.568 261 Y HA 0.081 4.610 4.550 -0.036 0.000 0.338 261 Y C 0.463 176.489 175.900 0.210 0.000 1.245 261 Y CA -0.242 58.036 58.100 0.298 0.000 1.667 261 Y CB -0.408 38.254 38.460 0.336 0.000 1.568 261 Y HN 0.409 nan 8.280 nan 0.000 0.471 262 E N 2.902 123.289 120.200 0.312 0.000 2.289 262 E HA 0.425 4.752 4.350 -0.037 0.000 0.278 262 E C -0.703 176.042 176.600 0.242 0.000 1.032 262 E CA -0.483 56.073 56.400 0.261 0.000 0.854 262 E CB 0.844 30.789 29.700 0.408 0.000 1.046 262 E HN 0.436 nan 8.360 nan 0.000 0.409 263 V N 1.531 121.554 119.914 0.181 0.000 3.158 263 V HA 0.648 4.745 4.120 -0.037 0.000 0.311 263 V C -0.512 175.649 176.094 0.112 0.000 1.181 263 V CA -0.999 61.388 62.300 0.146 0.000 1.054 263 V CB 1.683 33.581 31.823 0.126 0.000 1.085 263 V HN 0.606 nan 8.190 nan 0.000 0.446 264 I N 1.539 122.158 120.570 0.081 0.000 2.418 264 I HA 0.501 4.648 4.170 -0.037 0.000 0.287 264 I C -0.779 175.345 176.117 0.012 0.000 1.008 264 I CA -0.414 60.927 61.300 0.070 0.000 1.104 264 I CB 1.852 39.902 38.000 0.084 0.000 1.264 264 I HN 0.508 nan 8.210 nan 0.000 0.438 265 I N 6.671 127.254 120.570 0.022 0.000 2.353 265 I HA 0.152 4.299 4.170 -0.037 0.000 0.293 265 I C 1.095 177.250 176.117 0.064 0.000 0.992 265 I CA -0.292 60.989 61.300 -0.031 0.000 1.268 265 I CB 1.663 39.625 38.000 -0.064 0.000 1.387 265 I HN 0.489 nan 8.210 nan 0.000 0.478 266 V N 2.606 122.527 119.914 0.011 0.000 3.523 266 V HA 0.397 4.494 4.120 -0.037 0.000 0.255 266 V C 0.625 176.762 176.094 0.072 0.000 1.226 266 V CA 0.148 62.489 62.300 0.069 0.000 1.092 266 V CB 0.019 31.850 31.823 0.014 0.000 0.817 266 V HN 0.840 nan 8.190 nan 0.000 0.458 267 R N -0.195 120.247 120.500 -0.098 0.000 2.594 267 R HA 0.655 4.972 4.340 -0.037 0.000 0.265 267 R C -2.337 173.748 176.300 -0.358 0.000 1.070 267 R CA -0.051 55.905 56.100 -0.238 0.000 0.909 267 R CB 2.710 32.703 30.300 -0.513 0.000 1.243 267 R HN 0.257 nan 8.270 nan 0.000 0.455 268 V N 2.798 122.424 119.914 -0.480 0.000 2.760 268 V HA 0.631 4.729 4.120 -0.037 0.000 0.309 268 V C -1.453 174.545 176.094 -0.160 0.000 1.077 268 V CA -0.303 61.797 62.300 -0.333 0.000 0.910 268 V CB 2.023 33.538 31.823 -0.512 0.000 1.008 268 V HN 0.934 nan 8.190 nan 0.000 0.424 269 E N 6.933 127.096 120.200 -0.062 0.000 2.312 269 E HA 0.627 4.955 4.350 -0.037 0.000 0.267 269 E C -1.445 175.141 176.600 -0.023 0.000 0.894 269 E CA -1.126 55.255 56.400 -0.031 0.000 0.773 269 E CB 2.767 32.467 29.700 0.001 0.000 1.241 269 E HN 0.526 nan 8.360 nan 0.000 0.432 270 I N 2.484 123.049 120.570 -0.007 0.000 2.382 270 I HA 0.190 4.338 4.170 -0.037 0.000 0.286 270 I C -0.126 176.014 176.117 0.040 0.000 1.002 270 I CA -0.926 60.384 61.300 0.017 0.000 1.135 270 I CB 0.369 38.376 38.000 0.011 0.000 1.288 270 I HN 0.643 nan 8.210 nan 0.000 0.448 271 N N 5.159 123.897 118.700 0.064 0.000 2.714 271 N HA -0.208 4.510 4.740 -0.037 0.000 0.252 271 N C 1.213 176.750 175.510 0.044 0.000 1.014 271 N CA 1.340 54.431 53.050 0.069 0.000 0.735 271 N CB -0.754 37.783 38.487 0.083 0.000 0.924 271 N HN 1.119 nan 8.380 nan 0.000 0.540 272 G N -1.356 107.462 108.800 0.030 0.000 2.212 272 G HA2 -0.380 3.558 3.960 -0.037 0.000 0.266 272 G HA3 -0.380 3.558 3.960 -0.037 0.000 0.266 272 G C -0.027 174.876 174.900 0.006 0.000 0.978 272 G CA 0.832 45.944 45.100 0.020 0.000 0.632 272 G HN 0.744 nan 8.290 nan 0.000 0.537 273 Q N 1.404 121.207 119.800 0.006 0.000 2.349 273 Q HA 0.520 4.838 4.340 -0.037 0.000 0.254 273 Q C -0.135 175.854 176.000 -0.018 0.000 0.980 273 Q CA -0.532 55.267 55.803 -0.006 0.000 0.924 273 Q CB 0.906 29.644 28.738 0.001 0.000 1.209 273 Q HN 0.252 nan 8.270 nan 0.000 0.445 274 D N 3.595 123.975 120.400 -0.034 0.000 2.458 274 D HA -0.055 4.563 4.640 -0.037 0.000 0.243 274 D C 0.547 176.840 176.300 -0.011 0.000 1.146 274 D CA 0.320 54.294 54.000 -0.044 0.000 0.877 274 D CB 0.829 41.590 40.800 -0.065 0.000 1.176 274 D HN 0.804 nan 8.370 nan 0.000 0.461 275 L N 3.160 124.392 121.223 0.015 0.000 2.376 275 L HA -0.066 4.252 4.340 -0.037 0.000 0.219 275 L C 1.225 178.132 176.870 0.062 0.000 1.133 275 L CA 0.456 55.329 54.840 0.056 0.000 0.816 275 L CB -0.394 41.736 42.059 0.119 0.000 0.933 275 L HN 0.621 nan 8.230 nan 0.000 0.449 276 K N -0.104 120.332 120.400 0.060 0.000 3.117 276 K HA -0.190 4.108 4.320 -0.037 0.000 0.269 276 K C -0.136 176.463 176.600 -0.002 0.000 1.098 276 K CA 0.583 56.882 56.287 0.020 0.000 0.785 276 K CB -1.506 30.991 32.500 -0.006 0.000 1.242 276 K HN 0.313 nan 8.250 nan 0.000 0.491 277 M N 0.442 120.045 119.600 0.005 0.000 2.444 277 M HA 0.161 4.619 4.480 -0.037 0.000 0.319 277 M C 0.464 176.610 176.300 -0.257 0.000 1.183 277 M CA -0.729 54.474 55.300 -0.161 0.000 1.032 277 M CB 0.795 33.225 32.600 -0.283 0.000 1.569 277 M HN -0.001 nan 8.290 nan 0.000 0.468 278 D N 1.148 121.401 120.400 -0.245 0.000 2.487 278 D HA -0.023 4.595 4.640 -0.037 0.000 0.243 278 D C 0.979 177.054 176.300 -0.376 0.000 1.154 278 D CA -0.116 53.752 54.000 -0.220 0.000 0.876 278 D CB 0.984 41.691 40.800 -0.156 0.000 1.161 278 D HN 0.848 nan 8.370 nan 0.000 0.478 279 c N 3.710 122.162 118.600 -0.246 0.000 2.449 279 c HA 0.040 4.588 4.570 -0.037 0.000 0.283 279 c C 2.036 176.059 174.090 -0.112 0.000 1.453 279 c CA -0.197 56.011 56.329 -0.202 0.000 1.779 279 c CB -0.624 41.919 42.510 0.055 0.000 1.779 279 c HN 0.594 nan 8.230 nan 0.000 0.546 280 K N 1.020 121.376 120.400 -0.073 0.000 2.147 280 K HA -0.111 4.186 4.320 -0.037 0.000 0.205 280 K C 2.116 178.741 176.600 0.041 0.000 1.049 280 K CA 1.538 57.862 56.287 0.061 0.000 0.936 280 K CB -0.167 32.394 32.500 0.103 0.000 0.722 280 K HN 0.581 nan 8.250 nan 0.000 0.446 281 E N 0.134 120.233 120.200 -0.168 0.000 2.153 281 E HA -0.166 4.161 4.350 -0.037 0.000 0.194 281 E C 1.840 178.415 176.600 -0.041 0.000 0.988 281 E CA 1.183 57.471 56.400 -0.186 0.000 0.811 281 E CB -0.165 29.341 29.700 -0.323 0.000 0.746 281 E HN 0.421 nan 8.360 nan 0.000 0.466 282 Y N 0.971 121.299 120.300 0.046 0.000 2.439 282 Y HA -0.013 4.515 4.550 -0.037 0.000 0.292 282 Y C 1.447 177.371 175.900 0.040 0.000 1.130 282 Y CA 0.582 58.701 58.100 0.031 0.000 1.254 282 Y CB -0.152 38.311 38.460 0.005 0.000 1.000 282 Y HN 0.057 nan 8.280 nan 0.000 0.554 283 N N -1.020 117.796 118.700 0.193 0.000 2.338 283 N HA -0.048 4.670 4.740 -0.037 0.000 0.251 283 N C -0.573 174.999 175.510 0.103 0.000 1.199 283 N CA -0.191 52.947 53.050 0.147 0.000 0.879 283 N CB 0.007 38.597 38.487 0.172 0.000 1.159 283 N HN 0.145 nan 8.380 nan 0.000 0.514 284 Y N 3.547 123.762 120.300 -0.143 0.000 2.784 284 Y HA -0.056 4.472 4.550 -0.037 0.000 0.355 284 Y C 1.154 176.739 175.900 -0.525 0.000 1.198 284 Y CA 0.320 58.119 58.100 -0.501 0.000 1.588 284 Y CB -0.566 37.674 38.460 -0.368 0.000 1.220 284 Y HN 0.265 nan 8.280 nan 0.000 0.517 285 D N 2.524 122.472 120.400 -0.753 0.000 3.598 285 D HA -0.231 4.387 4.640 -0.037 0.000 0.217 285 D C -0.662 175.660 176.300 0.037 0.000 1.006 285 D CA 1.785 55.610 54.000 -0.293 0.000 2.236 285 D CB -0.992 39.578 40.800 -0.383 0.000 1.213 285 D HN 0.697 nan 8.370 nan 0.000 0.510 286 K N -0.269 120.119 120.400 -0.019 0.000 2.642 286 K HA 0.645 4.943 4.320 -0.037 0.000 0.290 286 K C -1.789 174.810 176.600 -0.002 0.000 1.006 286 K CA -0.772 55.552 56.287 0.062 0.000 0.869 286 K CB 1.609 34.159 32.500 0.084 0.000 1.499 286 K HN 0.023 nan 8.250 nan 0.000 0.403 287 S N 1.017 116.736 115.700 0.033 0.000 2.532 287 S HA 0.665 5.113 4.470 -0.037 0.000 0.299 287 S C -0.632 173.973 174.600 0.008 0.000 1.105 287 S CA -0.848 57.357 58.200 0.009 0.000 1.018 287 S CB 0.616 63.841 63.200 0.042 0.000 1.021 287 S HN 0.585 nan 8.310 nan 0.000 0.483 288 I N -0.650 119.905 120.570 -0.026 0.000 2.934 288 I HA 0.806 4.954 4.170 -0.037 0.000 0.306 288 I C -1.283 174.885 176.117 0.085 0.000 1.110 288 I CA -1.269 60.043 61.300 0.020 0.000 1.019 288 I CB 1.879 39.818 38.000 -0.102 0.000 1.227 288 I HN 0.262 nan 8.210 nan 0.000 0.434 289 V N 2.760 122.785 119.914 0.185 0.000 2.350 289 V HA 0.421 4.518 4.120 -0.037 0.000 0.276 289 V C -0.961 175.283 176.094 0.250 0.000 1.028 289 V CA 0.071 62.496 62.300 0.210 0.000 0.860 289 V CB 0.862 32.797 31.823 0.187 0.000 0.990 289 V HN 0.756 nan 8.190 nan 0.000 0.453 290 D N 2.861 123.358 120.400 0.162 0.000 2.402 290 D HA 0.223 4.841 4.640 -0.037 0.000 0.252 290 D C 1.039 177.378 176.300 0.065 0.000 1.294 290 D CA -0.061 54.006 54.000 0.112 0.000 0.948 290 D CB 1.956 42.794 40.800 0.063 0.000 1.202 290 D HN 0.463 nan 8.370 nan 0.000 0.561 291 S N 1.386 117.104 115.700 0.030 0.000 2.507 291 S HA 0.001 4.448 4.470 -0.037 0.000 0.235 291 S C 1.746 176.336 174.600 -0.017 0.000 0.988 291 S CA 0.640 58.830 58.200 -0.018 0.000 0.944 291 S CB 0.036 63.179 63.200 -0.095 0.000 0.762 291 S HN 0.404 nan 8.310 nan 0.000 0.526 292 G N 0.309 109.091 108.800 -0.029 0.000 3.181 292 G HA2 0.343 4.280 3.960 -0.037 0.000 0.219 292 G HA3 0.343 4.280 3.960 -0.037 0.000 0.219 292 G C -0.046 174.834 174.900 -0.034 0.000 1.182 292 G CA -0.096 44.969 45.100 -0.058 0.000 0.791 292 G HN 0.469 nan 8.290 nan 0.000 0.537 293 T N -0.268 114.285 114.554 -0.002 0.000 2.848 293 T HA 0.350 4.678 4.350 -0.037 0.000 0.285 293 T C 1.237 175.951 174.700 0.023 0.000 0.995 293 T CA -0.415 61.684 62.100 -0.000 0.000 0.970 293 T CB 2.025 70.887 68.868 -0.011 0.000 0.976 293 T HN -0.024 nan 8.240 nan 0.000 0.441 294 T N 2.910 117.477 114.554 0.021 0.000 2.701 294 T HA -0.026 4.302 4.350 -0.037 0.000 0.263 294 T C 1.048 175.762 174.700 0.023 0.000 1.040 294 T CA 1.043 63.163 62.100 0.035 0.000 1.147 294 T CB -0.101 68.781 68.868 0.023 0.000 0.865 294 T HN 0.401 nan 8.240 nan 0.000 0.426 295 N N 1.057 119.754 118.700 -0.004 0.000 2.463 295 N HA 0.394 5.111 4.740 -0.037 0.000 0.270 295 N C -0.806 174.690 175.510 -0.023 0.000 1.205 295 N CA -0.800 52.233 53.050 -0.028 0.000 0.974 295 N CB 0.422 38.874 38.487 -0.060 0.000 1.197 295 N HN 0.086 nan 8.380 nan 0.000 0.504 296 L N 1.398 122.598 121.223 -0.037 0.000 2.385 296 L HA 0.240 4.557 4.340 -0.037 0.000 0.281 296 L C -0.159 176.688 176.870 -0.038 0.000 1.106 296 L CA 0.185 55.007 54.840 -0.031 0.000 0.856 296 L CB -0.290 41.746 42.059 -0.039 0.000 1.186 296 L HN 0.326 nan 8.230 nan 0.000 0.453 297 R N 6.146 126.626 120.500 -0.033 0.000 2.346 297 R HA 0.667 4.985 4.340 -0.037 0.000 0.311 297 R C -1.217 175.076 176.300 -0.012 0.000 0.983 297 R CA -0.715 55.359 56.100 -0.042 0.000 0.880 297 R CB 1.284 31.543 30.300 -0.068 0.000 1.100 297 R HN 0.612 nan 8.270 nan 0.000 0.453 298 L N 4.026 125.264 121.223 0.025 0.000 2.381 298 L HA 0.493 4.811 4.340 -0.037 0.000 0.268 298 L C -2.353 174.568 176.870 0.085 0.000 0.997 298 L CA -2.717 52.175 54.840 0.088 0.000 0.818 298 L CB 2.377 44.547 42.059 0.184 0.000 1.310 298 L HN 0.280 nan 8.230 nan 0.000 0.416 299 P HA -0.005 nan 4.420 nan 0.000 0.267 299 P C 0.337 177.738 177.300 0.167 0.000 1.200 299 P CA -0.080 63.084 63.100 0.107 0.000 0.772 299 P CB 0.705 32.512 31.700 0.179 0.000 0.855 300 K N 3.126 123.613 120.400 0.146 0.000 2.066 300 K HA -0.315 3.983 4.320 -0.037 0.000 0.221 300 K C 1.805 178.523 176.600 0.198 0.000 1.056 300 K CA 2.325 58.712 56.287 0.166 0.000 0.950 300 K CB -0.223 32.358 32.500 0.134 0.000 0.726 300 K HN 0.300 nan 8.250 nan 0.000 0.456 301 K N 0.034 120.521 120.400 0.144 0.000 2.097 301 K HA -0.113 4.184 4.320 -0.037 0.000 0.206 301 K C 1.893 178.555 176.600 0.103 0.000 1.049 301 K CA 1.415 57.755 56.287 0.087 0.000 0.933 301 K CB 0.130 32.637 32.500 0.012 0.000 0.717 301 K HN 0.061 nan 8.250 nan 0.000 0.442 302 V N 0.964 120.967 119.914 0.149 0.000 2.323 302 V HA -0.207 3.891 4.120 -0.037 0.000 0.244 302 V C 1.989 178.179 176.094 0.161 0.000 1.041 302 V CA 1.770 64.175 62.300 0.174 0.000 1.025 302 V CB -0.657 31.309 31.823 0.237 0.000 0.656 302 V HN 0.322 nan 8.190 nan 0.000 0.451 303 F N 1.406 121.394 119.950 0.063 0.000 2.065 303 F HA -0.265 4.239 4.527 -0.038 0.000 0.298 303 F C 2.475 178.310 175.800 0.058 0.000 1.112 303 F CA 2.409 60.445 58.000 0.060 0.000 1.212 303 F CB -0.199 38.837 39.000 0.060 0.000 0.975 303 F HN 0.176 nan 8.300 nan 0.000 0.476 304 E N 0.227 120.449 120.200 0.035 0.000 2.085 304 E HA -0.251 4.076 4.350 -0.037 0.000 0.194 304 E C 2.350 178.867 176.600 -0.138 0.000 0.994 304 E CA 1.121 57.470 56.400 -0.085 0.000 0.801 304 E CB -0.474 29.258 29.700 0.053 0.000 0.743 304 E HN 0.554 nan 8.360 nan 0.000 0.453 305 A N 1.303 124.087 122.820 -0.060 0.000 1.902 305 A HA -0.128 4.169 4.320 -0.037 0.000 0.217 305 A C 2.359 179.888 177.584 -0.090 0.000 1.181 305 A CA 1.742 53.747 52.037 -0.053 0.000 0.623 305 A CB -0.612 18.392 19.000 0.006 0.000 0.818 305 A HN 0.306 nan 8.150 nan 0.000 0.443 306 A N -0.066 122.689 122.820 -0.108 0.000 1.873 306 A HA 0.023 4.320 4.320 -0.037 0.000 0.215 306 A C 2.327 179.806 177.584 -0.175 0.000 1.186 306 A CA 2.146 54.113 52.037 -0.116 0.000 0.616 306 A CB -1.235 17.714 19.000 -0.085 0.000 0.823 306 A HN 1.094 nan 8.150 nan 0.000 0.442 307 V N -1.389 118.325 119.914 -0.333 0.000 2.427 307 V HA -0.222 3.876 4.120 -0.037 0.000 0.248 307 V C 2.231 178.067 176.094 -0.430 0.000 1.051 307 V CA 2.378 64.433 62.300 -0.409 0.000 1.048 307 V CB -1.049 30.416 31.823 -0.597 0.000 0.666 307 V HN 0.558 nan 8.190 nan 0.000 0.456 308 K N 0.579 120.788 120.400 -0.318 0.000 2.044 308 K HA -0.247 4.050 4.320 -0.037 0.000 0.210 308 K C 2.493 178.976 176.600 -0.196 0.000 1.049 308 K CA 2.062 58.200 56.287 -0.248 0.000 0.927 308 K CB -0.385 32.019 32.500 -0.161 0.000 0.713 308 K HN 0.540 nan 8.250 nan 0.000 0.443 309 S N 0.201 115.816 115.700 -0.140 0.000 2.387 309 S HA -0.028 4.420 4.470 -0.037 0.000 0.226 309 S C 1.877 176.453 174.600 -0.041 0.000 1.026 309 S CA 0.863 59.019 58.200 -0.074 0.000 0.972 309 S CB -0.162 63.012 63.200 -0.044 0.000 0.814 309 S HN 0.332 nan 8.310 nan 0.000 0.477 310 I N 1.068 121.609 120.570 -0.048 0.000 2.252 310 I HA -0.132 4.016 4.170 -0.037 0.000 0.245 310 I C 2.516 178.659 176.117 0.042 0.000 1.102 310 I CA 1.053 62.410 61.300 0.095 0.000 1.385 310 I CB -0.263 37.884 38.000 0.244 0.000 1.064 310 I HN 0.200 nan 8.210 nan 0.000 0.414 311 K N 1.035 121.243 120.400 -0.320 0.000 2.063 311 K HA -0.175 4.123 4.320 -0.037 0.000 0.208 311 K C 2.292 178.842 176.600 -0.084 0.000 1.048 311 K CA 1.631 57.705 56.287 -0.356 0.000 0.928 311 K CB -0.291 31.831 32.500 -0.631 0.000 0.713 311 K HN 0.330 nan 8.250 nan 0.000 0.442 312 A N 1.318 124.085 122.820 -0.088 0.000 1.902 312 A HA -0.097 4.200 4.320 -0.037 0.000 0.217 312 A C 2.330 179.914 177.584 0.000 0.000 1.181 312 A CA 1.808 53.820 52.037 -0.041 0.000 0.623 312 A CB -0.607 18.365 19.000 -0.047 0.000 0.818 312 A HN 0.343 nan 8.150 nan 0.000 0.443 313 A N 0.010 122.849 122.820 0.032 0.000 1.969 313 A HA 0.022 4.320 4.320 -0.037 0.000 0.218 313 A C 2.095 179.701 177.584 0.037 0.000 1.169 313 A CA 1.827 53.896 52.037 0.054 0.000 0.635 313 A CB -0.595 18.467 19.000 0.103 0.000 0.810 313 A HN 1.035 nan 8.150 nan 0.000 0.445 314 S N -0.124 115.616 115.700 0.066 0.000 2.573 314 S HA 0.130 4.577 4.470 -0.037 0.000 0.244 314 S C 1.315 175.936 174.600 0.035 0.000 0.984 314 S CA 0.542 58.743 58.200 0.003 0.000 1.001 314 S CB -0.411 62.821 63.200 0.053 0.000 0.788 314 S HN 0.683 nan 8.310 nan 0.000 0.456 315 S N 1.618 117.323 115.700 0.009 0.000 2.399 315 S HA -0.110 4.338 4.470 -0.037 0.000 0.231 315 S C 1.253 175.820 174.600 -0.054 0.000 1.022 315 S CA 0.939 59.131 58.200 -0.013 0.000 0.983 315 S CB -1.681 61.507 63.200 -0.020 0.000 0.803 315 S HN 0.771 nan 8.310 nan 0.000 0.480 316 T N 1.442 115.957 114.554 -0.065 0.000 2.800 316 T HA 0.324 4.652 4.350 -0.037 0.000 0.266 316 T C -0.340 174.286 174.700 -0.123 0.000 0.939 316 T CA -0.214 61.838 62.100 -0.080 0.000 1.199 316 T CB -0.993 67.833 68.868 -0.070 0.000 0.899 316 T HN 0.563 nan 8.240 nan 0.000 0.555 317 E N 1.297 121.411 120.200 -0.144 0.000 7.473 317 E HA -0.136 4.192 4.350 -0.037 0.000 0.374 317 E C -0.489 175.843 176.600 -0.447 0.000 0.644 317 E CA 0.311 56.568 56.400 -0.237 0.000 1.131 317 E CB -0.011 29.569 29.700 -0.200 0.000 0.938 317 E HN 0.779 nan 8.360 nan 0.000 0.266 318 K N 1.862 122.008 120.400 -0.423 0.000 2.245 318 K HA 0.745 5.043 4.320 -0.037 0.000 0.234 318 K C -0.369 175.844 176.600 -0.645 0.000 1.021 318 K CA -0.649 55.388 56.287 -0.417 0.000 0.898 318 K CB 0.848 33.308 32.500 -0.066 0.000 1.163 318 K HN 0.176 nan 8.250 nan 0.000 0.459 319 F N 0.222 120.268 119.950 0.160 0.000 2.611 319 F HA 0.406 4.912 4.527 -0.036 0.000 0.324 319 F C -2.005 173.882 175.800 0.145 0.000 1.061 319 F CA -2.396 55.603 58.000 -0.000 0.000 0.954 319 F CB 0.683 39.474 39.000 -0.348 0.000 1.301 319 F HN 0.277 nan 8.300 nan 0.000 0.482 320 P HA 0.154 nan 4.420 nan 0.000 0.272 320 P C -0.029 177.479 177.300 0.346 0.000 1.230 320 P CA -0.144 63.096 63.100 0.233 0.000 0.788 320 P CB 0.752 32.536 31.700 0.140 0.000 0.949 321 D N 1.020 121.606 120.400 0.310 0.000 2.178 321 D HA -0.099 4.518 4.640 -0.037 0.000 0.201 321 D C 2.116 178.596 176.300 0.300 0.000 0.980 321 D CA 1.673 55.883 54.000 0.349 0.000 0.842 321 D CB -0.664 40.273 40.800 0.229 0.000 0.948 321 D HN 0.580 nan 8.370 nan 0.000 0.472 322 G N -0.192 108.739 108.800 0.219 0.000 2.448 322 G HA2 -0.261 3.677 3.960 -0.037 0.000 0.219 322 G HA3 -0.261 3.677 3.960 -0.037 0.000 0.219 322 G C 1.422 176.426 174.900 0.174 0.000 1.127 322 G CA 0.275 45.479 45.100 0.174 0.000 0.766 322 G HN 0.275 nan 8.290 nan 0.000 0.552 323 F N 0.445 120.392 119.950 -0.005 0.000 2.084 323 F HA 0.009 4.512 4.527 -0.039 0.000 0.296 323 F C 2.242 177.957 175.800 -0.143 0.000 1.111 323 F CA 1.147 59.048 58.000 -0.165 0.000 1.224 323 F CB -0.406 38.347 39.000 -0.411 0.000 0.991 323 F HN 0.210 nan 8.300 nan 0.000 0.471 324 W N 0.577 121.784 121.300 -0.155 0.000 2.465 324 W HA -0.034 4.605 4.660 -0.036 0.000 0.268 324 W C 1.753 178.333 176.519 0.100 0.000 1.242 324 W CA 0.429 57.586 57.345 -0.314 0.000 1.248 324 W CB -0.501 28.868 29.460 -0.151 0.000 1.118 324 W HN 0.014 nan 8.180 nan 0.000 0.587 325 L N 0.424 121.833 121.223 0.310 0.000 2.591 325 L HA 0.270 4.588 4.340 -0.037 0.000 0.228 325 L C 1.872 178.862 176.870 0.199 0.000 1.133 325 L CA 0.592 55.603 54.840 0.284 0.000 0.880 325 L CB -0.867 41.315 42.059 0.205 0.000 1.033 325 L HN 0.206 nan 8.230 nan 0.000 0.450 326 G N 0.470 109.375 108.800 0.176 0.000 2.168 326 G HA2 -0.359 3.578 3.960 -0.037 0.000 0.257 326 G HA3 -0.359 3.578 3.960 -0.037 0.000 0.257 326 G C 0.739 175.683 174.900 0.072 0.000 0.997 326 G CA 0.870 46.035 45.100 0.107 0.000 0.708 326 G HN 0.426 nan 8.290 nan 0.000 0.520 327 E N -0.092 120.158 120.200 0.083 0.000 2.110 327 E HA 0.164 4.492 4.350 -0.037 0.000 0.193 327 E C 1.540 178.184 176.600 0.075 0.000 0.950 327 E CA 1.221 57.665 56.400 0.074 0.000 0.840 327 E CB 0.002 29.749 29.700 0.079 0.000 0.809 327 E HN 0.797 nan 8.360 nan 0.000 0.465 328 Q N 0.663 120.521 119.800 0.096 0.000 2.301 328 Q HA 0.447 4.765 4.340 -0.037 0.000 0.267 328 Q C -0.520 175.560 176.000 0.133 0.000 1.035 328 Q CA -1.136 54.722 55.803 0.093 0.000 0.856 328 Q CB 1.699 30.486 28.738 0.081 0.000 1.337 328 Q HN 0.095 nan 8.270 nan 0.000 0.450 329 L N -0.282 120.990 121.223 0.083 0.000 2.468 329 L HA 0.728 5.046 4.340 -0.037 0.000 0.254 329 L C -0.421 176.441 176.870 -0.013 0.000 1.171 329 L CA -0.723 54.162 54.840 0.075 0.000 0.809 329 L CB 0.496 42.563 42.059 0.013 0.000 1.155 329 L HN 0.453 nan 8.230 nan 0.000 0.473 330 V N -0.478 119.370 119.914 -0.111 0.000 2.686 330 V HA 0.515 4.613 4.120 -0.037 0.000 0.306 330 V C -0.745 175.091 176.094 -0.431 0.000 1.065 330 V CA -0.333 61.734 62.300 -0.389 0.000 0.894 330 V CB 1.815 33.146 31.823 -0.819 0.000 1.004 330 V HN 1.065 nan 8.190 nan 0.000 0.424 331 c N 4.388 122.668 118.600 -0.533 0.000 2.561 331 c HA 0.730 5.278 4.570 -0.037 0.000 0.319 331 c C -0.260 173.483 174.090 -0.578 0.000 1.198 331 c CA -0.887 55.202 56.329 -0.401 0.000 1.665 331 c CB 1.382 43.760 42.510 -0.222 0.000 2.258 331 c HN 0.897 nan 8.230 nan 0.000 0.493 332 W N -0.013 121.278 121.300 -0.015 0.000 3.459 332 W HA 0.505 5.141 4.660 -0.040 0.000 0.340 332 W C -0.513 175.989 176.519 -0.028 0.000 1.275 332 W CA -0.527 56.810 57.345 -0.012 0.000 0.985 332 W CB 0.609 30.066 29.460 -0.005 0.000 1.745 332 W HN 0.409 nan 8.180 nan 0.000 0.627 333 Q N 0.167 120.109 119.800 0.237 0.000 2.310 333 Q HA 0.411 4.729 4.340 -0.037 0.000 0.270 333 Q C -0.418 175.632 176.000 0.084 0.000 1.025 333 Q CA -0.425 55.445 55.803 0.111 0.000 0.772 333 Q CB 2.162 30.936 28.738 0.061 0.000 1.253 333 Q HN 0.572 nan 8.270 nan 0.000 0.450 334 A N 1.990 124.844 122.820 0.056 0.000 1.978 334 A HA -0.105 4.192 4.320 -0.037 0.000 0.260 334 A C 1.019 178.623 177.584 0.033 0.000 1.340 334 A CA 1.227 53.276 52.037 0.021 0.000 0.740 334 A CB -1.970 17.022 19.000 -0.014 0.000 1.189 334 A HN 1.513 nan 8.150 nan 0.000 0.299 335 G N 0.555 109.397 108.800 0.070 0.000 2.160 335 G HA2 -0.105 3.833 3.960 -0.037 0.000 0.251 335 G HA3 -0.105 3.833 3.960 -0.037 0.000 0.251 335 G C 1.031 175.943 174.900 0.020 0.000 1.008 335 G CA 1.399 46.544 45.100 0.074 0.000 0.724 335 G HN 2.500 nan 8.290 nan 0.000 0.514 336 T N -2.707 111.841 114.554 -0.010 0.000 3.069 336 T HA 0.319 4.647 4.350 -0.037 0.000 0.252 336 T C 1.054 175.544 174.700 -0.350 0.000 1.053 336 T CA 0.789 62.836 62.100 -0.089 0.000 0.964 336 T CB 0.332 69.205 68.868 0.008 0.000 1.005 336 T HN 0.431 nan 8.240 nan 0.000 0.532 337 T N 5.801 120.065 114.554 -0.483 0.000 2.822 337 T HA 0.160 4.487 4.350 -0.037 0.000 0.288 337 T C -2.257 171.760 174.700 -1.139 0.000 0.991 337 T CA -0.579 60.818 62.100 -1.171 0.000 1.176 337 T CB 0.489 68.571 68.868 -1.310 0.000 0.951 337 T HN 0.242 nan 8.240 nan 0.000 0.526 338 P HA 0.151 nan 4.420 nan 0.000 0.225 338 P C 0.151 177.271 177.300 -0.300 0.000 1.813 338 P CA -0.426 62.342 63.100 -0.554 0.000 1.013 338 P CB -0.247 31.192 31.700 -0.434 0.000 1.961 339 W N 1.137 122.359 121.300 -0.131 0.000 2.342 339 W HA -0.171 4.466 4.660 -0.038 0.000 0.297 339 W C 1.852 178.416 176.519 0.074 0.000 1.213 339 W CA 0.511 57.851 57.345 -0.008 0.000 1.251 339 W CB -1.113 28.301 29.460 -0.076 0.000 1.136 339 W HN 0.191 nan 8.180 nan 0.000 0.526 340 N N 0.421 119.243 118.700 0.203 0.000 2.520 340 N HA -0.098 4.620 4.740 -0.037 0.000 0.185 340 N C 1.419 176.972 175.510 0.070 0.000 1.068 340 N CA 1.172 54.288 53.050 0.109 0.000 0.911 340 N CB -0.456 38.021 38.487 -0.016 0.000 0.961 340 N HN 0.300 nan 8.380 nan 0.000 0.446 341 I N -0.237 120.339 120.570 0.011 0.000 2.500 341 I HA -0.085 4.063 4.170 -0.037 0.000 0.252 341 I C 0.108 176.170 176.117 -0.093 0.000 1.142 341 I CA 0.389 61.623 61.300 -0.110 0.000 1.451 341 I CB -0.049 37.792 38.000 -0.265 0.000 1.093 341 I HN -0.131 nan 8.210 nan 0.000 0.430 342 F N 2.782 122.843 119.950 0.186 0.000 2.399 342 F HA 0.264 4.770 4.527 -0.035 0.000 0.342 342 F C -1.786 174.179 175.800 0.275 0.000 1.106 342 F CA -2.590 55.579 58.000 0.283 0.000 1.196 342 F CB -0.191 38.990 39.000 0.302 0.000 1.163 342 F HN -0.163 nan 8.300 nan 0.000 0.547 343 P HA 0.219 nan 4.420 nan 0.000 0.276 343 P C -0.825 176.707 177.300 0.386 0.000 1.252 343 P CA -0.362 62.942 63.100 0.339 0.000 0.802 343 P CB 1.426 33.280 31.700 0.257 0.000 1.035 344 V N -0.969 119.099 119.914 0.257 0.000 2.785 344 V HA 0.492 4.590 4.120 -0.037 0.000 0.300 344 V C 0.054 176.247 176.094 0.165 0.000 1.062 344 V CA -0.563 61.875 62.300 0.230 0.000 1.029 344 V CB 0.348 32.256 31.823 0.142 0.000 1.024 344 V HN 0.278 nan 8.190 nan 0.000 0.477 345 I N 3.106 123.763 120.570 0.144 0.000 2.389 345 I HA 0.446 4.593 4.170 -0.037 0.000 0.288 345 I C 0.015 176.121 176.117 -0.018 0.000 0.999 345 I CA -0.129 61.191 61.300 0.032 0.000 1.129 345 I CB 1.894 39.875 38.000 -0.031 0.000 1.288 345 I HN 0.674 nan 8.210 nan 0.000 0.444 346 S N 6.734 122.390 115.700 -0.074 0.000 2.456 346 S HA 0.555 5.003 4.470 -0.037 0.000 0.316 346 S C -0.588 173.884 174.600 -0.213 0.000 1.089 346 S CA -0.499 57.593 58.200 -0.179 0.000 1.101 346 S CB 1.162 64.230 63.200 -0.220 0.000 0.995 346 S HN 0.238 nan 8.310 nan 0.000 0.468 347 L N 4.023 125.058 121.223 -0.313 0.000 2.272 347 L HA 0.451 4.768 4.340 -0.037 0.000 0.289 347 L C -1.048 175.539 176.870 -0.471 0.000 1.032 347 L CA -0.397 54.243 54.840 -0.334 0.000 0.810 347 L CB 0.167 42.023 42.059 -0.338 0.000 1.205 347 L HN 0.573 nan 8.230 nan 0.000 0.422 348 Y N 4.611 124.640 120.300 -0.452 0.000 2.350 348 Y HA 0.486 5.014 4.550 -0.036 0.000 0.340 348 Y C 0.057 175.655 175.900 -0.503 0.000 1.006 348 Y CA -0.297 57.510 58.100 -0.488 0.000 1.166 348 Y CB 0.788 39.020 38.460 -0.381 0.000 1.168 348 Y HN 0.360 nan 8.280 nan 0.000 0.502 349 L N 4.272 125.103 121.223 -0.652 0.000 2.334 349 L HA 0.456 4.773 4.340 -0.037 0.000 0.275 349 L C 0.233 176.862 176.870 -0.402 0.000 1.036 349 L CA -0.979 53.504 54.840 -0.594 0.000 0.807 349 L CB 1.419 42.958 42.059 -0.868 0.000 1.231 349 L HN 0.613 nan 8.230 nan 0.000 0.438 350 M N 1.682 121.201 119.600 -0.134 0.000 2.261 350 M HA 0.122 4.580 4.480 -0.037 0.000 0.350 350 M C 0.567 176.949 176.300 0.137 0.000 1.343 350 M CA 0.378 55.688 55.300 0.017 0.000 1.003 350 M CB 0.519 33.154 32.600 0.059 0.000 1.848 350 M HN 0.742 nan 8.290 nan 0.000 0.456 351 G N 3.497 112.429 108.800 0.220 0.000 2.557 351 G HA2 0.191 4.129 3.960 -0.037 0.000 0.292 351 G HA3 0.191 4.129 3.960 -0.037 0.000 0.292 351 G C 0.090 175.152 174.900 0.271 0.000 1.237 351 G CA -0.439 44.887 45.100 0.377 0.000 0.978 351 G HN 0.908 nan 8.290 nan 0.000 0.498 352 E N -1.634 118.726 120.200 0.267 0.000 2.208 352 E HA -0.018 4.310 4.350 -0.037 0.000 0.193 352 E C 0.425 177.100 176.600 0.126 0.000 0.988 352 E CA 0.395 56.895 56.400 0.167 0.000 0.828 352 E CB 0.175 29.949 29.700 0.124 0.000 0.763 352 E HN 0.095 nan 8.360 nan 0.000 0.478 353 V N 1.828 121.828 119.914 0.142 0.000 2.483 353 V HA 0.100 4.198 4.120 -0.037 0.000 0.295 353 V C 0.348 176.505 176.094 0.105 0.000 1.035 353 V CA -0.704 61.660 62.300 0.107 0.000 0.896 353 V CB 1.696 33.582 31.823 0.104 0.000 0.986 353 V HN 0.039 nan 8.190 nan 0.000 0.447 354 T N 4.954 119.555 114.554 0.078 0.000 2.934 354 T HA -0.005 4.322 4.350 -0.037 0.000 0.321 354 T C 1.037 175.779 174.700 0.069 0.000 1.080 354 T CA 0.746 62.886 62.100 0.067 0.000 1.132 354 T CB -0.209 68.689 68.868 0.049 0.000 1.039 354 T HN 0.920 nan 8.240 nan 0.000 0.543 355 N N 0.098 118.837 118.700 0.064 0.000 2.863 355 N HA -0.169 4.548 4.740 -0.037 0.000 0.245 355 N C -0.089 175.470 175.510 0.081 0.000 1.001 355 N CA 1.114 54.201 53.050 0.061 0.000 0.901 355 N CB -0.775 37.741 38.487 0.049 0.000 1.124 355 N HN 0.814 nan 8.380 nan 0.000 0.582 356 Q N 0.523 120.388 119.800 0.107 0.000 2.340 356 Q HA 0.600 4.917 4.340 -0.037 0.000 0.268 356 Q C -0.651 175.454 176.000 0.175 0.000 1.031 356 Q CA -0.460 55.430 55.803 0.145 0.000 0.804 356 Q CB 1.610 30.450 28.738 0.171 0.000 1.286 356 Q HN 0.305 nan 8.270 nan 0.000 0.448 357 S N 2.280 118.094 115.700 0.191 0.000 2.697 357 S HA 0.864 5.312 4.470 -0.037 0.000 0.289 357 S C -1.037 173.695 174.600 0.220 0.000 1.149 357 S CA -0.744 57.562 58.200 0.177 0.000 0.850 357 S CB 1.173 64.440 63.200 0.111 0.000 1.151 357 S HN 0.590 nan 8.310 nan 0.000 0.491 358 F N -1.081 118.846 119.950 -0.039 0.000 2.643 358 F HA 0.858 5.362 4.527 -0.039 0.000 0.314 358 F C -0.655 174.915 175.800 -0.384 0.000 1.096 358 F CA -1.258 56.586 58.000 -0.260 0.000 0.953 358 F CB 1.458 40.081 39.000 -0.628 0.000 1.345 358 F HN 0.936 nan 8.300 nan 0.000 0.468 359 R N 2.717 122.935 120.500 -0.469 0.000 2.637 359 R HA 0.812 5.130 4.340 -0.037 0.000 0.291 359 R C -1.308 174.676 176.300 -0.527 0.000 0.963 359 R CA -0.862 54.711 56.100 -0.878 0.000 0.901 359 R CB 2.224 31.599 30.300 -1.541 0.000 1.160 359 R HN 0.985 nan 8.270 nan 0.000 0.457 360 I N -0.398 119.804 120.570 -0.613 0.000 2.378 360 I HA 0.468 4.616 4.170 -0.037 0.000 0.291 360 I C -1.035 174.918 176.117 -0.273 0.000 0.992 360 I CA -0.700 60.277 61.300 -0.538 0.000 1.154 360 I CB 2.346 39.722 38.000 -1.042 0.000 1.315 360 I HN 0.500 nan 8.210 nan 0.000 0.448 361 T N 7.725 122.273 114.554 -0.009 0.000 2.792 361 T HA 0.620 4.948 4.350 -0.037 0.000 0.280 361 T C -0.079 174.729 174.700 0.180 0.000 0.990 361 T CA -0.428 61.694 62.100 0.037 0.000 0.960 361 T CB 1.361 70.216 68.868 -0.022 0.000 0.939 361 T HN 0.651 nan 8.240 nan 0.000 0.439 362 I N 0.909 121.566 120.570 0.145 0.000 2.750 362 I HA 0.721 4.868 4.170 -0.037 0.000 0.308 362 I C -0.855 175.343 176.117 0.134 0.000 1.016 362 I CA -1.316 60.054 61.300 0.117 0.000 1.098 362 I CB 1.226 39.323 38.000 0.162 0.000 1.279 362 I HN 0.404 nan 8.210 nan 0.000 0.454 363 L N 3.236 124.490 121.223 0.052 0.000 2.365 363 L HA 0.518 4.836 4.340 -0.037 0.000 0.267 363 L C -1.486 175.273 176.870 -0.185 0.000 1.033 363 L CA -1.804 53.041 54.840 0.009 0.000 0.802 363 L CB 1.280 43.300 42.059 -0.064 0.000 1.267 363 L HN 0.428 nan 8.230 nan 0.000 0.457 364 P HA -0.181 nan 4.420 nan 0.000 0.219 364 P C 0.956 177.902 177.300 -0.590 0.000 1.146 364 P CA 1.218 63.776 63.100 -0.903 0.000 0.808 364 P CB 0.280 31.838 31.700 -0.236 0.000 0.779 365 Q N -0.400 119.066 119.800 -0.557 0.000 2.234 365 Q HA -0.179 4.138 4.340 -0.037 0.000 0.206 365 Q C 2.306 178.127 176.000 -0.299 0.000 0.980 365 Q CA 1.587 57.003 55.803 -0.645 0.000 0.869 365 Q CB -0.583 27.701 28.738 -0.755 0.000 0.912 365 Q HN 0.335 nan 8.270 nan 0.000 0.436 366 Q N -1.558 118.105 119.800 -0.228 0.000 2.123 366 Q HA -0.058 4.260 4.340 -0.037 0.000 0.196 366 Q C 1.167 177.160 176.000 -0.011 0.000 0.958 366 Q CA 1.079 56.832 55.803 -0.083 0.000 0.841 366 Q CB 0.054 28.775 28.738 -0.028 0.000 0.915 366 Q HN 0.701 nan 8.270 nan 0.000 0.455 367 Y N -2.135 118.147 120.300 -0.030 0.000 2.466 367 Y HA 0.424 4.952 4.550 -0.037 0.000 0.272 367 Y C -0.344 175.520 175.900 -0.059 0.000 1.169 367 Y CA -0.570 57.491 58.100 -0.064 0.000 1.285 367 Y CB 0.332 38.744 38.460 -0.081 0.000 1.078 367 Y HN -0.129 nan 8.280 nan 0.000 0.523 368 L N 2.935 124.091 121.223 -0.111 0.000 2.301 368 L HA 0.413 4.730 4.340 -0.037 0.000 0.278 368 L C -0.160 176.802 176.870 0.154 0.000 1.022 368 L CA -1.178 53.662 54.840 0.000 0.000 0.854 368 L CB 0.918 42.839 42.059 -0.230 0.000 1.226 368 L HN 0.213 nan 8.230 nan 0.000 0.429 369 R N 5.689 126.306 120.500 0.195 0.000 2.298 369 R HA 0.406 4.724 4.340 -0.037 0.000 0.310 369 R C -2.149 174.327 176.300 0.294 0.000 1.068 369 R CA -1.304 54.915 56.100 0.198 0.000 0.957 369 R CB 0.916 31.278 30.300 0.104 0.000 1.003 369 R HN 0.312 nan 8.270 nan 0.000 0.454 382 Y N 0.751 121.082 120.300 0.052 0.000 2.512 382 Y HA 0.660 5.186 4.550 -0.040 0.000 0.348 382 Y C 0.156 176.135 175.900 0.131 0.000 0.990 382 Y CA -0.874 57.288 58.100 0.102 0.000 1.033 382 Y CB 1.359 39.901 38.460 0.137 0.000 1.259 382 Y HN 0.412 nan 8.280 nan 0.000 0.461 383 K N 1.791 122.362 120.400 0.286 0.000 2.164 383 K HA 0.322 4.619 4.320 -0.037 0.000 0.258 383 K C -1.266 175.444 176.600 0.184 0.000 0.951 383 K CA -0.943 55.473 56.287 0.214 0.000 0.844 383 K CB 1.682 34.252 32.500 0.116 0.000 1.099 383 K HN 0.544 nan 8.250 nan 0.000 0.435 384 F N 2.272 122.106 119.950 -0.195 0.000 2.519 384 F HA 0.076 4.581 4.527 -0.036 0.000 0.375 384 F C 0.583 176.331 175.800 -0.087 0.000 1.084 384 F CA -0.382 57.415 58.000 -0.338 0.000 1.147 384 F CB 0.303 38.728 39.000 -0.958 0.000 1.088 384 F HN 0.628 nan 8.300 nan 0.000 0.555 385 A N 7.720 130.344 122.820 -0.328 0.000 2.532 385 A HA 0.380 4.678 4.320 -0.037 0.000 0.273 385 A C 0.140 177.509 177.584 -0.359 0.000 1.342 385 A CA -0.225 51.673 52.037 -0.231 0.000 0.929 385 A CB -1.064 17.899 19.000 -0.061 0.000 1.051 385 A HN 0.621 nan 8.150 nan 0.000 0.521 386 I N 1.278 121.385 120.570 -0.773 0.000 2.406 386 I HA 0.386 4.534 4.170 -0.037 0.000 0.290 386 I C 0.032 176.093 176.117 -0.093 0.000 0.999 386 I CA -0.335 60.678 61.300 -0.479 0.000 1.124 386 I CB 2.138 39.779 38.000 -0.598 0.000 1.289 386 I HN 0.269 nan 8.210 nan 0.000 0.441 387 S N 4.374 120.062 115.700 -0.019 0.000 2.627 387 S HA 0.472 4.920 4.470 -0.037 0.000 0.283 387 S C -0.877 173.428 174.600 -0.492 0.000 1.127 387 S CA -0.927 57.152 58.200 -0.202 0.000 0.863 387 S CB 1.983 65.085 63.200 -0.163 0.000 1.121 387 S HN 0.642 nan 8.310 nan 0.000 0.479 388 Q N 0.597 119.797 119.800 -1.000 0.000 2.327 388 Q HA 0.507 4.825 4.340 -0.037 0.000 0.254 388 Q C -0.616 175.195 176.000 -0.316 0.000 0.952 388 Q CA -0.166 55.175 55.803 -0.771 0.000 0.884 388 Q CB 0.990 29.229 28.738 -0.832 0.000 1.224 388 Q HN 0.764 nan 8.270 nan 0.000 0.422 389 S N 1.206 116.798 115.700 -0.179 0.000 2.568 389 S HA 0.443 4.890 4.470 -0.037 0.000 0.293 389 S C -0.367 174.168 174.600 -0.108 0.000 1.089 389 S CA -0.607 57.517 58.200 -0.126 0.000 0.945 389 S CB 1.808 64.944 63.200 -0.106 0.000 1.077 389 S HN 0.638 nan 8.310 nan 0.000 0.485 390 S N 1.241 116.872 115.700 -0.115 0.000 2.559 390 S HA 0.111 4.558 4.470 -0.037 0.000 0.226 390 S C 0.875 175.365 174.600 -0.183 0.000 1.000 390 S CA 0.258 58.381 58.200 -0.127 0.000 0.948 390 S CB 0.550 63.700 63.200 -0.083 0.000 0.870 390 S HN 0.896 nan 8.310 nan 0.000 0.497 391 T N -0.524 113.925 114.554 -0.175 0.000 3.228 391 T HA 0.595 4.923 4.350 -0.037 0.000 0.278 391 T C 0.800 175.368 174.700 -0.220 0.000 1.014 391 T CA 0.093 62.078 62.100 -0.192 0.000 0.904 391 T CB 0.305 69.079 68.868 -0.156 0.000 1.110 391 T HN 0.524 nan 8.240 nan 0.000 0.541 392 G N 1.228 109.892 108.800 -0.227 0.000 2.660 392 G HA2 -0.071 3.867 3.960 -0.037 0.000 0.247 392 G HA3 -0.071 3.867 3.960 -0.037 0.000 0.247 392 G C -0.443 174.393 174.900 -0.107 0.000 1.328 392 G CA -0.647 44.345 45.100 -0.180 0.000 0.884 392 G HN 0.497 nan 8.290 nan 0.000 0.531 393 T N 0.251 114.769 114.554 -0.059 0.000 2.851 393 T HA 0.480 4.808 4.350 -0.037 0.000 0.298 393 T C 0.347 175.011 174.700 -0.060 0.000 0.977 393 T CA 0.156 62.237 62.100 -0.033 0.000 1.126 393 T CB 1.314 70.186 68.868 0.006 0.000 0.916 393 T HN 1.132 nan 8.240 nan 0.000 0.529 394 V N 5.314 125.196 119.914 -0.053 0.000 2.349 394 V HA 0.293 4.391 4.120 -0.037 0.000 0.284 394 V C 0.051 176.137 176.094 -0.014 0.000 1.014 394 V CA -0.696 61.575 62.300 -0.048 0.000 0.826 394 V CB 1.193 32.976 31.823 -0.067 0.000 1.009 394 V HN 0.914 nan 8.190 nan 0.000 0.431 395 M N 4.661 124.268 119.600 0.013 0.000 2.775 395 M HA 0.360 4.817 4.480 -0.037 0.000 0.313 395 M C 1.025 177.365 176.300 0.067 0.000 1.429 395 M CA 0.254 55.578 55.300 0.041 0.000 1.494 395 M CB 0.302 32.938 32.600 0.059 0.000 1.274 395 M HN 0.784 nan 8.290 nan 0.000 0.491 396 G N 0.841 109.670 108.800 0.048 0.000 2.531 396 G HA2 0.506 4.443 3.960 -0.037 0.000 0.253 396 G HA3 0.506 4.443 3.960 -0.037 0.000 0.253 396 G C 0.924 175.867 174.900 0.072 0.000 1.439 396 G CA 0.015 45.146 45.100 0.052 0.000 1.056 396 G HN 0.671 nan 8.290 nan 0.000 0.555 397 A N -1.378 121.486 122.820 0.072 0.000 1.948 397 A HA -0.064 4.233 4.320 -0.037 0.000 0.220 397 A C 2.573 180.209 177.584 0.087 0.000 1.177 397 A CA 2.209 54.300 52.037 0.091 0.000 0.636 397 A CB -0.872 18.225 19.000 0.161 0.000 0.815 397 A HN 0.541 nan 8.150 nan 0.000 0.449 398 V N 0.303 120.262 119.914 0.075 0.000 2.278 398 V HA -0.314 3.783 4.120 -0.037 0.000 0.251 398 V C 2.437 178.587 176.094 0.094 0.000 1.062 398 V CA 2.156 64.499 62.300 0.072 0.000 1.038 398 V CB -0.577 31.279 31.823 0.054 0.000 0.646 398 V HN 0.554 nan 8.190 nan 0.000 0.447 399 I N -1.004 119.640 120.570 0.122 0.000 2.235 399 I HA -0.167 3.981 4.170 -0.037 0.000 0.241 399 I C 2.407 178.712 176.117 0.312 0.000 1.085 399 I CA 1.764 63.191 61.300 0.212 0.000 1.378 399 I CB -0.874 37.226 38.000 0.166 0.000 1.076 399 I HN 0.307 nan 8.210 nan 0.000 0.415 400 M N 0.049 119.787 119.600 0.229 0.000 2.213 400 M HA -0.197 4.261 4.480 -0.037 0.000 0.263 400 M C 1.860 178.228 176.300 0.113 0.000 1.062 400 M CA 1.503 56.934 55.300 0.218 0.000 1.105 400 M CB -0.471 32.191 32.600 0.102 0.000 1.385 400 M HN 0.197 nan 8.290 nan 0.000 0.417 401 E N -0.014 120.208 120.200 0.036 0.000 2.338 401 E HA -0.098 4.230 4.350 -0.037 0.000 0.197 401 E C 1.969 178.492 176.600 -0.127 0.000 1.007 401 E CA 0.723 57.111 56.400 -0.021 0.000 0.849 401 E CB -0.152 29.559 29.700 0.019 0.000 0.774 401 E HN 0.616 nan 8.360 nan 0.000 0.506 402 G N -0.087 108.493 108.800 -0.366 0.000 2.623 402 G HA2 0.013 3.951 3.960 -0.037 0.000 0.214 402 G HA3 0.013 3.951 3.960 -0.037 0.000 0.214 402 G C 0.211 174.462 174.900 -1.081 0.000 1.138 402 G CA 0.106 44.637 45.100 -0.948 0.000 0.794 402 G HN 0.019 nan 8.290 nan 0.000 0.535 403 F N -2.680 117.301 119.950 0.051 0.000 2.629 403 F HA 0.489 4.995 4.527 -0.034 0.000 0.316 403 F C -1.022 174.833 175.800 0.092 0.000 1.081 403 F CA -1.721 56.325 58.000 0.076 0.000 0.954 403 F CB 1.471 40.566 39.000 0.159 0.000 1.337 403 F HN -0.132 nan 8.300 nan 0.000 0.474 404 Y N 2.188 122.554 120.300 0.111 0.000 2.367 404 Y HA 0.641 5.167 4.550 -0.039 0.000 0.342 404 Y C -0.958 174.793 175.900 -0.248 0.000 0.979 404 Y CA -1.409 56.653 58.100 -0.063 0.000 1.161 404 Y CB 0.803 39.222 38.460 -0.068 0.000 1.155 404 Y HN 0.298 nan 8.280 nan 0.000 0.503 405 V N 7.504 127.079 119.914 -0.565 0.000 2.357 405 V HA 0.347 4.445 4.120 -0.037 0.000 0.284 405 V C -0.593 174.934 176.094 -0.946 0.000 1.018 405 V CA -1.003 60.779 62.300 -0.864 0.000 0.841 405 V CB 1.261 32.644 31.823 -0.734 0.000 0.991 405 V HN 0.535 nan 8.190 nan 0.000 0.437 406 V N 5.632 124.922 119.914 -1.040 0.000 2.370 406 V HA 0.403 4.500 4.120 -0.037 0.000 0.279 406 V C -0.377 175.213 176.094 -0.839 0.000 1.029 406 V CA -0.293 61.527 62.300 -0.800 0.000 0.870 406 V CB 1.045 32.506 31.823 -0.603 0.000 0.984 406 V HN 0.700 nan 8.190 nan 0.000 0.451 407 F N 2.798 122.221 119.950 -0.879 0.000 2.425 407 F HA 0.287 4.791 4.527 -0.039 0.000 0.354 407 F C 0.813 176.242 175.800 -0.618 0.000 1.162 407 F CA -0.710 56.704 58.000 -0.978 0.000 1.250 407 F CB 0.287 38.154 39.000 -1.889 0.000 1.579 407 F HN 0.427 nan 8.300 nan 0.000 0.589 408 D N 2.565 122.835 120.400 -0.218 0.000 2.508 408 D HA 0.092 4.710 4.640 -0.037 0.000 0.224 408 D C 1.429 177.748 176.300 0.031 0.000 1.171 408 D CA 0.154 54.106 54.000 -0.081 0.000 1.006 408 D CB 0.280 41.035 40.800 -0.075 0.000 1.073 408 D HN 0.428 nan 8.370 nan 0.000 0.513 409 R N 1.693 122.252 120.500 0.098 0.000 2.092 409 R HA -0.079 4.239 4.340 -0.037 0.000 0.231 409 R C 2.125 178.538 176.300 0.189 0.000 1.119 409 R CA 1.354 57.605 56.100 0.252 0.000 0.970 409 R CB -0.035 30.459 30.300 0.323 0.000 0.864 409 R HN 0.359 nan 8.270 nan 0.000 0.440 410 A N 1.168 124.068 122.820 0.134 0.000 1.940 410 A HA -0.154 4.143 4.320 -0.037 0.000 0.219 410 A C 1.724 179.336 177.584 0.047 0.000 1.176 410 A CA 1.327 53.420 52.037 0.094 0.000 0.631 410 A CB -0.189 18.858 19.000 0.079 0.000 0.814 410 A HN 0.222 nan 8.150 nan 0.000 0.446 411 R N -1.394 119.113 120.500 0.013 0.000 2.507 411 R HA 0.204 4.522 4.340 -0.037 0.000 0.298 411 R C -0.427 175.867 176.300 -0.010 0.000 0.999 411 R CA -0.158 55.924 56.100 -0.030 0.000 1.082 411 R CB 0.202 30.435 30.300 -0.112 0.000 1.246 411 R HN 0.359 nan 8.270 nan 0.000 0.553 412 K N 1.791 122.220 120.400 0.049 0.000 3.257 412 K HA -0.230 4.067 4.320 -0.037 0.000 0.270 412 K C -0.729 175.921 176.600 0.084 0.000 0.984 412 K CA 1.031 57.368 56.287 0.083 0.000 0.739 412 K CB -1.009 31.520 32.500 0.049 0.000 1.351 412 K HN 0.485 nan 8.250 nan 0.000 0.463 413 R N -0.879 119.666 120.500 0.074 0.000 2.710 413 R HA 0.661 4.979 4.340 -0.037 0.000 0.270 413 R C -0.923 175.416 176.300 0.066 0.000 1.021 413 R CA -1.119 55.035 56.100 0.091 0.000 0.889 413 R CB 1.275 31.598 30.300 0.038 0.000 1.243 413 R HN 0.040 nan 8.270 nan 0.000 0.464 414 I N 1.210 121.821 120.570 0.068 0.000 2.418 414 I HA 0.423 4.570 4.170 -0.037 0.000 0.287 414 I C 0.157 176.152 176.117 -0.203 0.000 1.008 414 I CA -0.846 60.319 61.300 -0.226 0.000 1.104 414 I CB 2.246 40.021 38.000 -0.375 0.000 1.264 414 I HN 0.869 nan 8.210 nan 0.000 0.438 415 G N 5.380 113.851 108.800 -0.548 0.000 2.389 415 G HA2 0.682 4.620 3.960 -0.037 0.000 0.317 415 G HA3 0.682 4.620 3.960 -0.037 0.000 0.317 415 G C -1.240 173.092 174.900 -0.947 0.000 1.137 415 G CA -0.194 44.324 45.100 -0.970 0.000 0.870 415 G HN 0.358 nan 8.290 nan 0.000 0.496 416 F N 0.494 120.077 119.950 -0.612 0.000 2.529 416 F HA 0.697 5.202 4.527 -0.038 0.000 0.320 416 F C 0.366 175.954 175.800 -0.352 0.000 1.118 416 F CA -0.467 57.283 58.000 -0.417 0.000 0.915 416 F CB 2.792 41.605 39.000 -0.312 0.000 1.161 416 F HN 0.721 nan 8.300 nan 0.000 0.445 417 A N 1.720 124.523 122.820 -0.028 0.000 2.572 417 A HA 0.726 5.023 4.320 -0.037 0.000 0.295 417 A C -1.372 176.394 177.584 0.303 0.000 1.072 417 A CA -0.840 51.240 52.037 0.072 0.000 0.691 417 A CB 1.130 20.036 19.000 -0.156 0.000 1.291 417 A HN 0.454 nan 8.150 nan 0.000 0.404 418 V N 1.803 121.899 119.914 0.305 0.000 2.557 418 V HA 0.184 4.282 4.120 -0.037 0.000 0.301 418 V C 1.240 177.469 176.094 0.225 0.000 1.026 418 V CA 0.592 63.033 62.300 0.236 0.000 1.137 418 V CB 0.937 32.832 31.823 0.119 0.000 0.917 418 V HN 0.931 nan 8.190 nan 0.000 0.484 419 S N 4.099 119.895 115.700 0.160 0.000 2.565 419 S HA 0.396 4.843 4.470 -0.037 0.000 0.276 419 S C 1.331 176.037 174.600 0.176 0.000 1.326 419 S CA -0.127 58.175 58.200 0.171 0.000 1.045 419 S CB 1.314 64.586 63.200 0.120 0.000 0.918 419 S HN 0.995 nan 8.310 nan 0.000 0.505 420 A N 2.916 125.785 122.820 0.081 0.000 2.121 420 A HA -0.049 4.248 4.320 -0.037 0.000 0.218 420 A C 2.021 179.623 177.584 0.030 0.000 1.154 420 A CA 1.446 53.506 52.037 0.037 0.000 0.679 420 A CB -1.140 17.843 19.000 -0.028 0.000 0.795 420 A HN 1.193 nan 8.150 nan 0.000 0.458 421 c N -1.619 117.005 118.600 0.040 0.000 3.230 421 c HA 0.288 4.835 4.570 -0.037 0.000 0.300 421 c C 1.143 175.227 174.090 -0.009 0.000 1.292 421 c CA -0.040 56.292 56.329 0.004 0.000 1.707 421 c CB -1.567 40.944 42.510 0.002 0.000 2.181 421 c HN 0.714 nan 8.230 nan 0.000 0.655 422 H N 1.680 120.741 119.070 -0.014 0.000 3.038 422 H HA 0.292 4.826 4.556 -0.038 0.000 0.338 422 H C -0.656 174.692 175.328 0.033 0.000 1.041 422 H CA 0.537 56.559 56.048 -0.044 0.000 1.394 422 H CB 0.535 30.211 29.762 -0.143 0.000 1.357 422 H HN 0.220 nan 8.280 nan 0.000 0.600 423 V N 5.948 125.819 119.914 -0.071 0.000 2.488 423 V HA 0.199 4.297 4.120 -0.037 0.000 0.277 423 V C 0.149 176.170 176.094 -0.122 0.000 1.046 423 V CA 0.181 62.377 62.300 -0.174 0.000 0.986 423 V CB -0.362 31.353 31.823 -0.179 0.000 0.989 423 V HN 1.056 nan 8.190 nan 0.000 0.475 424 H N 1.405 120.290 119.070 -0.308 0.000 3.017 424 H HA 0.761 5.294 4.556 -0.038 0.000 0.346 424 H C -1.032 174.175 175.328 -0.202 0.000 1.286 424 H CA -1.121 54.790 56.048 -0.228 0.000 1.120 424 H CB 1.355 31.046 29.762 -0.117 0.000 1.860 424 H HN 0.556 nan 8.280 nan 0.000 0.542 425 D N -0.639 119.712 120.400 -0.083 0.000 2.567 425 D HA 0.160 4.778 4.640 -0.037 0.000 0.275 425 D C 0.437 176.797 176.300 0.101 0.000 1.195 425 D CA -0.793 53.172 54.000 -0.058 0.000 1.087 425 D CB 0.575 41.358 40.800 -0.030 0.000 1.165 425 D HN 0.610 nan 8.370 nan 0.000 0.609 426 E N -1.345 118.937 120.200 0.137 0.000 2.476 426 E HA 0.115 4.442 4.350 -0.037 0.000 0.191 426 E C 0.144 176.896 176.600 0.255 0.000 1.064 426 E CA -0.019 56.488 56.400 0.178 0.000 0.866 426 E CB -0.046 29.748 29.700 0.158 0.000 0.952 426 E HN 0.404 nan 8.360 nan 0.000 0.492 427 F N -0.282 119.702 119.950 0.057 0.000 2.667 427 F HA 0.240 4.744 4.527 -0.039 0.000 0.288 427 F C 0.523 176.359 175.800 0.060 0.000 1.086 427 F CA 0.208 58.241 58.000 0.056 0.000 1.297 427 F CB 0.767 39.800 39.000 0.055 0.000 1.059 427 F HN -0.245 nan 8.300 nan 0.000 0.624 428 R N -1.041 119.589 120.500 0.217 0.000 2.795 428 R HA 0.626 4.944 4.340 -0.037 0.000 0.275 428 R C -0.826 175.549 176.300 0.124 0.000 0.981 428 R CA -0.659 55.526 56.100 0.141 0.000 0.917 428 R CB 1.849 32.236 30.300 0.145 0.000 1.202 428 R HN -0.025 nan 8.270 nan 0.000 0.469 429 T N -1.856 112.738 114.554 0.067 0.000 2.906 429 T HA 0.743 5.071 4.350 -0.037 0.000 0.295 429 T C -0.100 174.588 174.700 -0.020 0.000 1.075 429 T CA -1.019 61.108 62.100 0.045 0.000 1.005 429 T CB 1.797 70.619 68.868 -0.077 0.000 1.136 429 T HN 0.652 nan 8.240 nan 0.000 0.498 430 A N 1.018 123.733 122.820 -0.175 0.000 2.466 430 A HA 0.665 4.962 4.320 -0.037 0.000 0.238 430 A C 0.554 178.030 177.584 -0.180 0.000 1.074 430 A CA -0.046 51.777 52.037 -0.357 0.000 0.774 430 A CB -0.676 17.750 19.000 -0.956 0.000 1.015 430 A HN 1.774 nan 8.150 nan 0.000 0.498 431 A N 0.979 123.829 122.820 0.050 0.000 2.515 431 A HA 0.650 4.948 4.320 -0.037 0.000 0.298 431 A C -1.139 176.532 177.584 0.144 0.000 1.059 431 A CA -0.427 51.660 52.037 0.082 0.000 0.698 431 A CB 1.628 20.642 19.000 0.024 0.000 1.289 431 A HN 1.342 nan 8.150 nan 0.000 0.404 432 V N 1.856 121.826 119.914 0.092 0.000 2.443 432 V HA 0.549 4.647 4.120 -0.037 0.000 0.293 432 V C -0.535 175.541 176.094 -0.030 0.000 1.021 432 V CA -0.250 62.054 62.300 0.008 0.000 0.848 432 V CB 1.202 33.066 31.823 0.068 0.000 0.998 432 V HN 0.964 nan 8.190 nan 0.000 0.424 433 E N 2.403 122.518 120.200 -0.143 0.000 2.314 433 E HA 0.822 5.150 4.350 -0.037 0.000 0.272 433 E C -0.102 176.289 176.600 -0.349 0.000 0.884 433 E CA -0.565 55.747 56.400 -0.147 0.000 0.753 433 E CB 2.780 32.521 29.700 0.068 0.000 1.213 433 E HN 0.897 nan 8.360 nan 0.000 0.432 434 G N 1.887 110.269 108.800 -0.696 0.000 2.506 434 G HA2 0.488 4.426 3.960 -0.037 0.000 0.292 434 G HA3 0.488 4.426 3.960 -0.037 0.000 0.292 434 G C -2.963 171.570 174.900 -0.612 0.000 1.425 434 G CA -0.852 43.642 45.100 -1.010 0.000 0.788 434 G HN 0.340 nan 8.290 nan 0.000 0.490 435 P HA 0.716 nan 4.420 nan 0.000 0.282 435 P C -1.458 175.521 177.300 -0.534 0.000 1.259 435 P CA -0.496 62.389 63.100 -0.357 0.000 0.826 435 P CB 1.142 32.858 31.700 0.026 0.000 1.064 436 F N -0.365 119.567 119.950 -0.030 0.000 2.520 436 F HA 0.317 4.821 4.527 -0.038 0.000 0.322 436 F C 0.358 176.176 175.800 0.030 0.000 1.103 436 F CA -1.025 56.993 58.000 0.030 0.000 0.926 436 F CB 1.994 41.071 39.000 0.127 0.000 1.154 436 F HN 0.072 nan 8.300 nan 0.000 0.453 437 V N 0.466 120.482 119.914 0.170 0.000 2.461 437 V HA 0.806 4.904 4.120 -0.037 0.000 0.275 437 V C -0.288 175.849 176.094 0.072 0.000 1.047 437 V CA -0.326 62.033 62.300 0.100 0.000 0.955 437 V CB 0.741 32.602 31.823 0.062 0.000 0.988 437 V HN 0.861 nan 8.190 nan 0.000 0.471 438 T N 3.963 118.549 114.554 0.054 0.000 3.031 438 T HA 0.630 4.957 4.350 -0.037 0.000 0.305 438 T C -0.463 174.250 174.700 0.022 0.000 0.985 438 T CA -0.667 61.444 62.100 0.017 0.000 1.008 438 T CB 0.989 69.858 68.868 0.002 0.000 1.005 438 T HN 0.653 nan 8.240 nan 0.000 0.444 442 E N 1.607 121.828 120.200 0.035 0.000 2.204 442 E HA -0.081 4.247 4.350 -0.037 0.000 0.195 442 E C 0.115 176.734 176.600 0.031 0.000 0.990 442 E CA 1.426 57.847 56.400 0.035 0.000 0.821 442 E CB 0.014 29.730 29.700 0.027 0.000 0.750 442 E HN 0.527 nan 8.360 nan 0.000 0.477 443 D N -0.985 119.430 120.400 0.024 0.000 2.587 443 D HA 0.063 4.681 4.640 -0.037 0.000 0.233 443 D C 0.195 176.512 176.300 0.029 0.000 1.213 443 D CA 0.022 54.032 54.000 0.017 0.000 0.827 443 D CB 0.184 40.985 40.800 0.001 0.000 1.006 443 D HN 0.216 nan 8.370 nan 0.000 0.490 444 c N 0.360 118.990 118.600 0.050 0.000 2.634 444 c HA 0.174 4.721 4.570 -0.037 0.000 0.268 444 c C 1.711 175.868 174.090 0.112 0.000 1.322 444 c CA -0.372 56.000 56.329 0.072 0.000 1.737 444 c CB -0.499 42.059 42.510 0.081 0.000 1.976 444 c HN 0.315 nan 8.230 nan 0.000 0.547 445 G N -0.604 108.259 108.800 0.105 0.000 2.398 445 G HA2 0.371 4.309 3.960 -0.037 0.000 0.246 445 G HA3 0.371 4.309 3.960 -0.037 0.000 0.246 445 G C -0.870 174.128 174.900 0.164 0.000 1.289 445 G CA 0.202 45.386 45.100 0.139 0.000 0.869 445 G HN 0.467 nan 8.290 nan 0.000 0.543 446 Y N 0.000 120.353 120.300 0.089 0.000 2.660 446 Y HA 0.000 4.528 4.550 -0.037 0.000 0.201 446 Y CA 0.000 58.158 58.100 0.097 0.000 1.940 446 Y CB 0.000 38.550 38.460 0.150 0.000 1.050 446 Y HN 0.000 nan 8.280 nan 0.000 0.758