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 3ine_1_A DATA FIRST_RESID 60 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTXXKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA GFXXXXXXXL 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 AAVEGPFVTX XMEDcGYN 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 0.000 174.555 174.600 -0.075 0.000 1.055 60 S CA 0.000 58.069 58.200 -0.219 0.000 1.107 60 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 61 F N 2.278 122.269 119.950 0.068 0.000 2.365 61 F HA -0.039 4.481 4.527 -0.012 0.000 0.300 61 F C 2.680 178.518 175.800 0.063 0.000 1.090 61 F CA 1.463 59.509 58.000 0.078 0.000 1.408 61 F CB -0.964 38.092 39.000 0.093 0.000 1.060 61 F HN 0.662 nan 8.300 nan 0.000 0.534 62 V N -1.195 118.826 119.914 0.179 0.000 2.568 62 V HA -0.237 3.878 4.120 -0.009 0.000 0.253 62 V C 1.574 177.733 176.094 0.108 0.000 1.072 62 V CA 1.979 64.349 62.300 0.117 0.000 1.084 62 V CB -0.947 30.914 31.823 0.064 0.000 0.676 62 V HN 0.411 nan 8.190 nan 0.000 0.469 63 E N 0.178 120.450 120.200 0.121 0.000 2.481 63 E HA 0.115 4.459 4.350 -0.009 0.000 0.195 63 E C 1.894 178.592 176.600 0.163 0.000 1.047 63 E CA 0.835 57.313 56.400 0.130 0.000 0.867 63 E CB -0.053 29.716 29.700 0.115 0.000 0.858 63 E HN 0.640 nan 8.360 nan 0.000 0.513 64 M N 0.679 120.381 119.600 0.170 0.000 2.465 64 M HA 0.090 4.565 4.480 -0.009 0.000 0.249 64 M C 0.563 176.925 176.300 0.104 0.000 1.130 64 M CA 0.055 55.451 55.300 0.160 0.000 1.067 64 M CB 0.697 33.411 32.600 0.189 0.000 1.394 64 M HN -0.188 nan 8.290 nan 0.000 0.483 65 V N 2.534 122.502 119.914 0.089 0.000 2.694 65 V HA -0.117 3.997 4.120 -0.009 0.000 0.306 65 V C 0.731 176.831 176.094 0.010 0.000 1.054 65 V CA 0.880 63.206 62.300 0.044 0.000 1.161 65 V CB 0.312 32.157 31.823 0.038 0.000 0.916 65 V HN 0.573 nan 8.190 nan 0.000 0.490 66 D N 2.816 123.213 120.400 -0.006 0.000 2.983 66 D HA -0.202 4.433 4.640 -0.009 0.000 0.225 66 D C 1.154 177.422 176.300 -0.054 0.000 1.174 66 D CA 1.148 55.131 54.000 -0.028 0.000 0.831 66 D CB -0.718 40.062 40.800 -0.034 0.000 1.104 66 D HN 0.899 nan 8.370 nan 0.000 0.421 67 N N -0.296 118.385 118.700 -0.031 0.000 2.521 67 N HA -0.029 4.706 4.740 -0.009 0.000 0.188 67 N C 0.177 175.672 175.510 -0.024 0.000 1.146 67 N CA 0.372 53.400 53.050 -0.036 0.000 0.893 67 N CB 0.040 38.562 38.487 0.058 0.000 0.975 67 N HN 0.261 nan 8.380 nan 0.000 0.451 68 L N 0.656 121.859 121.223 -0.033 0.000 2.325 68 L HA 0.550 4.884 4.340 -0.009 0.000 0.278 68 L C 0.206 177.020 176.870 -0.093 0.000 1.023 68 L CA -0.416 54.395 54.840 -0.047 0.000 0.811 68 L CB 1.577 43.634 42.059 -0.003 0.000 1.249 68 L HN 0.031 nan 8.230 nan 0.000 0.431 69 R N 0.647 120.954 120.500 -0.323 0.000 2.781 69 R HA 0.899 5.234 4.340 -0.009 0.000 0.269 69 R C -0.680 175.132 176.300 -0.812 0.000 1.025 69 R CA -0.705 55.133 56.100 -0.437 0.000 0.914 69 R CB 2.116 32.175 30.300 -0.401 0.000 1.236 69 R HN 0.783 nan 8.270 nan 0.000 0.465 70 G N 0.562 109.065 108.800 -0.495 0.000 2.342 70 G HA2 0.284 4.239 3.960 -0.009 0.000 0.297 70 G HA3 0.284 4.239 3.960 -0.009 0.000 0.297 70 G C -1.727 173.100 174.900 -0.121 0.000 1.313 70 G CA -0.615 44.310 45.100 -0.291 0.000 0.830 70 G HN 0.120 nan 8.290 nan 0.000 0.506 71 K N 0.619 121.000 120.400 -0.032 0.000 2.221 71 K HA 0.605 4.919 4.320 -0.009 0.000 0.258 71 K C 0.243 176.789 176.600 -0.089 0.000 0.944 71 K CA -0.630 55.634 56.287 -0.039 0.000 0.823 71 K CB 1.715 34.222 32.500 0.010 0.000 1.113 71 K HN 0.558 nan 8.250 nan 0.000 0.431 72 S N 0.890 116.542 115.700 -0.080 0.000 2.737 72 S HA 0.137 4.602 4.470 -0.009 0.000 0.315 72 S C 1.178 175.756 174.600 -0.036 0.000 1.236 72 S CA 1.638 59.799 58.200 -0.064 0.000 1.093 72 S CB -0.649 62.538 63.200 -0.021 0.000 0.832 72 S HN 0.828 nan 8.310 nan 0.000 0.507 73 G N 4.199 112.978 108.800 -0.035 0.000 2.195 73 G HA2 -0.230 3.725 3.960 -0.009 0.000 0.246 73 G HA3 -0.230 3.725 3.960 -0.009 0.000 0.246 73 G C 0.389 175.297 174.900 0.014 0.000 0.984 73 G CA 0.505 45.604 45.100 -0.002 0.000 0.633 73 G HN 0.706 nan 8.290 nan 0.000 0.525 74 Q N -0.100 119.710 119.800 0.017 0.000 2.159 74 Q HA 0.487 4.822 4.340 -0.009 0.000 0.217 74 Q C 0.998 177.129 176.000 0.219 0.000 0.818 74 Q CA 0.320 56.191 55.803 0.113 0.000 1.008 74 Q CB 1.447 30.237 28.738 0.088 0.000 1.148 74 Q HN 1.675 nan 8.270 nan 0.000 0.491 75 G N 0.586 109.411 108.800 0.043 0.000 2.663 75 G HA2 -0.233 3.722 3.960 -0.009 0.000 0.686 75 G HA3 -0.233 3.722 3.960 -0.009 0.000 0.686 75 G C -1.371 173.446 174.900 -0.139 0.000 1.288 75 G CA -1.016 44.086 45.100 0.003 0.000 0.836 75 G HN 0.144 nan 8.290 nan 0.000 0.584 76 Y N 0.135 120.407 120.300 -0.047 0.000 2.341 76 Y HA 0.652 5.186 4.550 -0.028 0.000 0.337 76 Y C 0.708 176.545 175.900 -0.105 0.000 1.014 76 Y CA -0.273 57.760 58.100 -0.113 0.000 1.111 76 Y CB 1.644 40.035 38.460 -0.115 0.000 1.194 76 Y HN 0.757 nan 8.280 nan 0.000 0.462 77 Y N 0.451 120.799 120.300 0.081 0.000 2.524 77 Y HA 0.822 5.379 4.550 0.013 0.000 0.344 77 Y C -1.375 174.553 175.900 0.047 0.000 1.012 77 Y CA -1.637 56.471 58.100 0.014 0.000 1.068 77 Y CB 1.063 39.565 38.460 0.070 0.000 1.249 77 Y HN 0.416 nan 8.280 nan 0.000 0.468 78 V N 2.124 122.164 119.914 0.209 0.000 2.715 78 V HA 0.365 4.479 4.120 -0.009 0.000 0.310 78 V C -0.600 175.620 176.094 0.211 0.000 1.054 78 V CA -0.857 61.535 62.300 0.152 0.000 0.928 78 V CB 1.742 33.592 31.823 0.045 0.000 1.007 78 V HN 0.993 nan 8.190 nan 0.000 0.437 79 E N 5.167 125.493 120.200 0.210 0.000 2.316 79 E HA 0.445 4.790 4.350 -0.009 0.000 0.275 79 E C -0.781 175.887 176.600 0.113 0.000 1.029 79 E CA -0.179 56.334 56.400 0.188 0.000 0.871 79 E CB 0.825 30.662 29.700 0.228 0.000 1.022 79 E HN 0.682 nan 8.360 nan 0.000 0.418 80 M N 1.993 121.641 119.600 0.080 0.000 2.631 80 M HA 0.345 4.820 4.480 -0.009 0.000 0.288 80 M C -0.665 175.661 176.300 0.044 0.000 1.260 80 M CA -0.911 54.410 55.300 0.035 0.000 0.842 80 M CB 2.519 35.120 32.600 0.002 0.000 1.743 80 M HN 0.557 nan 8.290 nan 0.000 0.461 81 T N -0.859 113.713 114.554 0.031 0.000 2.893 81 T HA 0.850 5.195 4.350 -0.009 0.000 0.291 81 T C -0.951 173.773 174.700 0.040 0.000 1.028 81 T CA -0.763 61.360 62.100 0.037 0.000 0.995 81 T CB 1.692 70.579 68.868 0.032 0.000 1.051 81 T HN 0.425 nan 8.240 nan 0.000 0.470 82 V N 1.356 121.288 119.914 0.030 0.000 2.841 82 V HA 0.881 4.995 4.120 -0.009 0.000 0.310 82 V C 0.752 176.890 176.094 0.075 0.000 1.090 82 V CA 0.345 62.644 62.300 -0.002 0.000 0.930 82 V CB 1.076 32.757 31.823 -0.237 0.000 1.014 82 V HN 1.693 nan 8.190 nan 0.000 0.425 83 G N 3.778 112.657 108.800 0.132 0.000 2.757 83 G HA2 0.018 3.972 3.960 -0.009 0.000 0.638 83 G HA3 0.018 3.972 3.960 -0.009 0.000 0.638 83 G C -0.496 174.484 174.900 0.134 0.000 1.344 83 G CA -0.256 44.966 45.100 0.205 0.000 0.855 83 G HN 1.066 nan 8.290 nan 0.000 0.537 84 S N 1.953 117.730 115.700 0.127 0.000 2.733 84 S HA 0.694 5.158 4.470 -0.009 0.000 0.294 84 S C -2.461 172.183 174.600 0.074 0.000 1.149 84 S CA -0.692 57.560 58.200 0.086 0.000 1.034 84 S CB 2.502 65.748 63.200 0.078 0.000 1.015 84 S HN 0.702 nan 8.310 nan 0.000 0.486 85 P HA 0.235 nan 4.420 nan 0.000 0.271 85 P C -2.736 174.599 177.300 0.058 0.000 1.233 85 P CA -1.254 61.874 63.100 0.047 0.000 0.789 85 P CB -0.624 31.096 31.700 0.033 0.000 0.951 86 P HA 0.061 nan 4.420 nan 0.000 0.266 86 P C -0.735 176.596 177.300 0.051 0.000 1.215 86 P CA 0.498 63.629 63.100 0.051 0.000 0.763 86 P CB 0.106 31.827 31.700 0.034 0.000 0.806 87 Q N 1.634 121.475 119.800 0.068 0.000 2.303 87 Q HA 0.293 4.627 4.340 -0.009 0.000 0.257 87 Q C -0.143 175.887 176.000 0.050 0.000 0.941 87 Q CA -0.400 55.441 55.803 0.063 0.000 0.931 87 Q CB 0.772 29.576 28.738 0.110 0.000 1.215 87 Q HN 0.347 nan 8.270 nan 0.000 0.437 88 T N 4.151 118.727 114.554 0.037 0.000 2.794 88 T HA 0.457 4.801 4.350 -0.009 0.000 0.296 88 T C -0.194 174.531 174.700 0.040 0.000 0.949 88 T CA -0.121 62.004 62.100 0.041 0.000 1.101 88 T CB 0.155 69.048 68.868 0.041 0.000 0.905 88 T HN 0.331 nan 8.240 nan 0.000 0.516 89 L N 3.230 124.483 121.223 0.050 0.000 2.424 89 L HA 0.514 4.848 4.340 -0.009 0.000 0.258 89 L C -0.383 176.525 176.870 0.063 0.000 0.995 89 L CA -1.299 53.569 54.840 0.047 0.000 0.821 89 L CB 1.950 44.038 42.059 0.050 0.000 1.383 89 L HN 0.385 nan 8.230 nan 0.000 0.410 90 N N 2.617 121.337 118.700 0.033 0.000 2.434 90 N HA 0.524 5.258 4.740 -0.009 0.000 0.272 90 N C -1.070 174.502 175.510 0.104 0.000 1.040 90 N CA -0.282 52.786 53.050 0.030 0.000 0.956 90 N CB 1.734 40.032 38.487 -0.315 0.000 1.108 90 N HN 0.329 nan 8.380 nan 0.000 0.481 91 I N 2.830 123.486 120.570 0.143 0.000 2.439 91 I HA 0.207 4.371 4.170 -0.009 0.000 0.285 91 I C 0.083 176.173 176.117 -0.044 0.000 1.021 91 I CA -0.910 60.429 61.300 0.065 0.000 1.091 91 I CB 1.349 39.397 38.000 0.079 0.000 1.242 91 I HN 0.286 nan 8.210 nan 0.000 0.439 92 L N 7.527 128.545 121.223 -0.341 0.000 2.578 92 L HA 0.048 4.382 4.340 -0.009 0.000 0.279 92 L C -0.066 176.626 176.870 -0.296 0.000 1.227 92 L CA 0.558 55.088 54.840 -0.517 0.000 0.900 92 L CB 0.576 41.932 42.059 -1.171 0.000 1.144 92 L HN 0.347 nan 8.230 nan 0.000 0.496 93 V N 5.254 125.052 119.914 -0.194 0.000 2.405 93 V HA 0.202 4.317 4.120 -0.009 0.000 0.264 93 V C -0.226 175.753 176.094 -0.190 0.000 1.048 93 V CA -0.190 61.996 62.300 -0.190 0.000 0.966 93 V CB 0.804 32.535 31.823 -0.154 0.000 1.015 93 V HN 0.756 nan 8.190 nan 0.000 0.477 94 D N 3.366 123.645 120.400 -0.202 0.000 2.420 94 D HA 0.203 4.837 4.640 -0.009 0.000 0.255 94 D C 1.146 177.381 176.300 -0.108 0.000 1.185 94 D CA -0.230 53.680 54.000 -0.150 0.000 0.904 94 D CB 1.634 42.337 40.800 -0.161 0.000 1.102 94 D HN 0.588 nan 8.370 nan 0.000 0.534 95 T N -0.388 114.114 114.554 -0.086 0.000 3.160 95 T HA 0.108 4.452 4.350 -0.009 0.000 0.257 95 T C 1.531 176.341 174.700 0.183 0.000 1.147 95 T CA 0.361 62.476 62.100 0.025 0.000 1.064 95 T CB 0.170 68.957 68.868 -0.133 0.000 0.949 95 T HN 0.280 nan 8.240 nan 0.000 0.526 96 G N 0.776 109.634 108.800 0.096 0.000 3.088 96 G HA2 0.431 4.385 3.960 -0.009 0.000 0.217 96 G HA3 0.431 4.385 3.960 -0.009 0.000 0.217 96 G C 0.334 175.297 174.900 0.104 0.000 1.159 96 G CA 0.135 45.324 45.100 0.147 0.000 0.760 96 G HN 0.781 nan 8.290 nan 0.000 0.550 97 S N -2.101 113.608 115.700 0.015 0.000 2.688 97 S HA 0.638 5.102 4.470 -0.009 0.000 0.275 97 S C -0.092 174.483 174.600 -0.040 0.000 1.175 97 S CA -0.237 57.947 58.200 -0.026 0.000 0.818 97 S CB 1.729 64.934 63.200 0.010 0.000 1.157 97 S HN -0.074 nan 8.310 nan 0.000 0.482 98 S N 0.082 115.773 115.700 -0.016 0.000 2.847 98 S HA 0.381 4.845 4.470 -0.009 0.000 0.254 98 S C -0.584 174.062 174.600 0.077 0.000 1.039 98 S CA -0.424 57.780 58.200 0.005 0.000 1.113 98 S CB -0.319 62.869 63.200 -0.020 0.000 1.092 98 S HN 0.680 nan 8.310 nan 0.000 0.620 99 N N 1.300 120.060 118.700 0.101 0.000 2.421 99 N HA 0.422 5.156 4.740 -0.009 0.000 0.285 99 N C -1.255 174.347 175.510 0.154 0.000 1.027 99 N CA -0.452 52.688 53.050 0.149 0.000 0.918 99 N CB 0.699 39.302 38.487 0.194 0.000 1.152 99 N HN 0.106 nan 8.380 nan 0.000 0.485 100 F N 2.925 122.886 119.950 0.019 0.000 2.439 100 F HA 0.535 5.054 4.527 -0.012 0.000 0.356 100 F C -0.334 175.434 175.800 -0.052 0.000 1.161 100 F CA -1.364 56.615 58.000 -0.035 0.000 1.151 100 F CB -0.492 38.516 39.000 0.013 0.000 1.222 100 F HN 0.441 nan 8.300 nan 0.000 0.558 101 A N 6.097 128.699 122.820 -0.363 0.000 2.335 101 A HA 0.772 5.087 4.320 -0.009 0.000 0.304 101 A C -1.668 175.659 177.584 -0.428 0.000 1.118 101 A CA -0.585 51.161 52.037 -0.485 0.000 0.757 101 A CB 1.172 19.704 19.000 -0.780 0.000 1.188 101 A HN 0.461 nan 8.150 nan 0.000 0.460 102 V N 1.691 121.399 119.914 -0.343 0.000 2.638 102 V HA 0.631 4.746 4.120 -0.009 0.000 0.306 102 V C 0.940 177.085 176.094 0.085 0.000 1.052 102 V CA -0.414 61.796 62.300 -0.149 0.000 0.885 102 V CB 1.765 33.384 31.823 -0.340 0.000 0.999 102 V HN 1.290 nan 8.190 nan 0.000 0.424 103 G N 2.694 111.637 108.800 0.239 0.000 2.224 103 G HA2 0.383 4.337 3.960 -0.009 0.000 0.239 103 G HA3 0.383 4.337 3.960 -0.009 0.000 0.239 103 G C 0.436 175.448 174.900 0.188 0.000 1.240 103 G CA 0.589 45.812 45.100 0.204 0.000 0.896 103 G HN 1.460 nan 8.290 nan 0.000 0.496 104 A N 1.374 124.272 122.820 0.129 0.000 2.585 104 A HA 0.790 5.104 4.320 -0.009 0.000 0.281 104 A C 0.464 177.988 177.584 -0.100 0.000 0.945 104 A CA 0.721 52.836 52.037 0.130 0.000 1.031 104 A CB 0.061 19.126 19.000 0.109 0.000 1.221 104 A HN 2.154 nan 8.150 nan 0.000 0.496 105 A N -0.160 122.398 122.820 -0.437 0.000 2.599 105 A HA 0.727 5.041 4.320 -0.009 0.000 0.294 105 A C -3.387 173.636 177.584 -0.934 0.000 1.055 105 A CA -1.126 50.464 52.037 -0.744 0.000 0.683 105 A CB 0.408 19.242 19.000 -0.276 0.000 1.278 105 A HN 0.023 nan 8.150 nan 0.000 0.412 106 P HA 0.248 nan 4.420 nan 0.000 0.265 106 P C -0.798 176.393 177.300 -0.182 0.000 1.187 106 P CA 0.697 63.529 63.100 -0.446 0.000 0.766 106 P CB 0.173 31.747 31.700 -0.210 0.000 0.820 107 H N 3.861 122.800 119.070 -0.218 0.000 3.029 107 H HA 0.162 4.712 4.556 -0.009 0.000 0.358 107 H C -2.101 173.112 175.328 -0.192 0.000 1.129 107 H CA -1.830 54.100 56.048 -0.198 0.000 1.230 107 H CB 2.268 31.896 29.762 -0.223 0.000 1.827 107 H HN 0.183 nan 8.280 nan 0.000 0.530 108 P HA -0.140 nan 4.420 nan 0.000 0.218 108 P C 1.017 178.275 177.300 -0.070 0.000 1.146 108 P CA 1.123 64.016 63.100 -0.345 0.000 0.813 108 P CB 0.065 31.405 31.700 -0.600 0.000 0.778 109 F N -1.051 118.971 119.950 0.121 0.000 2.776 109 F HA 0.203 4.727 4.527 -0.006 0.000 0.300 109 F C 1.475 177.093 175.800 -0.304 0.000 1.116 109 F CA -0.506 57.469 58.000 -0.042 0.000 1.375 109 F CB -0.679 38.352 39.000 0.051 0.000 1.109 109 F HN -0.190 nan 8.300 nan 0.000 0.585 110 L N -0.326 120.851 121.223 -0.078 0.000 2.295 110 L HA 0.271 4.605 4.340 -0.009 0.000 0.285 110 L C 0.851 177.666 176.870 -0.092 0.000 1.035 110 L CA -0.255 54.453 54.840 -0.220 0.000 0.806 110 L CB 1.332 43.251 42.059 -0.232 0.000 1.214 110 L HN 0.134 nan 8.230 nan 0.000 0.426 111 H N 1.743 120.802 119.070 -0.017 0.000 2.592 111 H HA 0.282 4.831 4.556 -0.013 0.000 0.265 111 H C 0.025 175.351 175.328 -0.002 0.000 0.955 111 H CA -0.091 55.956 56.048 -0.002 0.000 1.175 111 H CB 0.714 30.462 29.762 -0.023 0.000 1.433 111 H HN 0.448 nan 8.280 nan 0.000 0.537 112 R N 0.294 120.850 120.500 0.092 0.000 2.774 112 R HA 0.338 4.672 4.340 -0.009 0.000 0.272 112 R C -1.818 174.529 176.300 0.079 0.000 1.000 112 R CA -1.011 55.098 56.100 0.014 0.000 0.906 112 R CB 2.449 32.745 30.300 -0.007 0.000 1.227 112 R HN 0.088 nan 8.270 nan 0.000 0.468 113 Y N -1.517 118.777 120.300 -0.010 0.000 2.624 113 Y HA 0.364 4.908 4.550 -0.010 0.000 0.334 113 Y C -1.495 174.450 175.900 0.074 0.000 1.155 113 Y CA -1.539 56.561 58.100 -0.001 0.000 1.046 113 Y CB 0.473 38.908 38.460 -0.041 0.000 1.316 113 Y HN 0.531 nan 8.280 nan 0.000 0.457 114 Y N 3.268 123.656 120.300 0.147 0.000 2.569 114 Y HA 0.285 4.830 4.550 -0.009 0.000 0.332 114 Y C -0.508 175.454 175.900 0.103 0.000 1.120 114 Y CA -0.469 57.667 58.100 0.061 0.000 1.416 114 Y CB 0.741 39.222 38.460 0.036 0.000 1.210 114 Y HN 0.702 nan 8.280 nan 0.000 0.528 115 Q N 7.474 127.173 119.800 -0.168 0.000 2.506 115 Q HA 0.280 4.614 4.340 -0.009 0.000 0.242 115 Q C 0.900 176.587 176.000 -0.523 0.000 1.060 115 Q CA -0.498 55.132 55.803 -0.289 0.000 0.826 115 Q CB 1.090 29.718 28.738 -0.183 0.000 1.169 115 Q HN 0.810 nan 8.270 nan 0.000 0.521 116 R N 1.220 121.188 120.500 -0.887 0.000 2.117 116 R HA -0.211 4.124 4.340 -0.009 0.000 0.243 116 R C 2.130 178.142 176.300 -0.479 0.000 1.143 116 R CA 1.626 57.144 56.100 -0.971 0.000 0.968 116 R CB 0.048 29.542 30.300 -1.343 0.000 0.863 116 R HN 0.578 nan 8.270 nan 0.000 0.444 117 Q N 0.772 120.383 119.800 -0.315 0.000 2.437 117 Q HA -0.122 4.213 4.340 -0.009 0.000 0.210 117 Q C 1.283 177.237 176.000 -0.076 0.000 0.972 117 Q CA 1.357 57.074 55.803 -0.144 0.000 0.903 117 Q CB 0.045 28.724 28.738 -0.099 0.000 0.967 117 Q HN 0.291 nan 8.270 nan 0.000 0.486 118 L N 0.922 122.092 121.223 -0.089 0.000 2.592 118 L HA 0.216 4.550 4.340 -0.009 0.000 0.227 118 L C 0.675 177.555 176.870 0.016 0.000 1.127 118 L CA 0.342 55.163 54.840 -0.033 0.000 0.884 118 L CB 0.357 42.391 42.059 -0.042 0.000 1.065 118 L HN 0.036 nan 8.230 nan 0.000 0.457 119 S N -1.453 114.268 115.700 0.034 0.000 2.433 119 S HA 0.234 4.699 4.470 -0.009 0.000 0.310 119 S C 1.273 175.955 174.600 0.136 0.000 1.097 119 S CA -0.116 58.156 58.200 0.119 0.000 1.103 119 S CB 0.956 64.288 63.200 0.221 0.000 0.992 119 S HN 0.323 nan 8.310 nan 0.000 0.469 120 S N 2.873 118.640 115.700 0.112 0.000 2.522 120 S HA -0.050 4.415 4.470 -0.009 0.000 0.227 120 S C 1.230 175.898 174.600 0.114 0.000 0.986 120 S CA 0.933 59.192 58.200 0.098 0.000 0.929 120 S CB -0.524 62.717 63.200 0.068 0.000 0.769 120 S HN 0.836 nan 8.310 nan 0.000 0.529 121 T N -2.467 112.174 114.554 0.146 0.000 3.085 121 T HA 0.268 4.612 4.350 -0.009 0.000 0.264 121 T C 0.017 174.820 174.700 0.172 0.000 1.019 121 T CA -0.647 61.531 62.100 0.129 0.000 0.910 121 T CB -0.637 68.295 68.868 0.107 0.000 1.059 121 T HN 0.393 nan 8.240 nan 0.000 0.542 122 Y N 3.264 123.629 120.300 0.108 0.000 2.442 122 Y HA 0.450 4.994 4.550 -0.010 0.000 0.330 122 Y C 0.061 176.016 175.900 0.091 0.000 1.129 122 Y CA -0.970 57.207 58.100 0.129 0.000 1.365 122 Y CB 0.433 38.969 38.460 0.127 0.000 1.233 122 Y HN 0.055 nan 8.280 nan 0.000 0.529 123 R N 4.868 124.965 120.500 -0.673 0.000 2.476 123 R HA 0.174 4.508 4.340 -0.009 0.000 0.305 123 R C -1.413 174.416 176.300 -0.784 0.000 0.965 123 R CA -1.059 54.699 56.100 -0.569 0.000 0.867 123 R CB 1.170 31.335 30.300 -0.225 0.000 1.176 123 R HN 0.645 nan 8.270 nan 0.000 0.447 124 D N 2.904 122.953 120.400 -0.586 0.000 2.390 124 D HA 0.042 4.676 4.640 -0.009 0.000 0.249 124 D C 0.663 176.901 176.300 -0.103 0.000 1.144 124 D CA 0.023 53.870 54.000 -0.256 0.000 0.880 124 D CB 1.168 41.969 40.800 0.001 0.000 1.182 124 D HN 0.480 nan 8.370 nan 0.000 0.451 125 L N 3.150 124.356 121.223 -0.028 0.000 2.591 125 L HA 0.145 4.479 4.340 -0.009 0.000 0.228 125 L C 0.529 177.415 176.870 0.027 0.000 1.133 125 L CA -0.152 54.691 54.840 0.005 0.000 0.880 125 L CB -0.100 41.978 42.059 0.032 0.000 1.033 125 L HN 0.397 nan 8.230 nan 0.000 0.450 126 R N 1.138 121.663 120.500 0.041 0.000 3.092 126 R HA -0.202 4.132 4.340 -0.009 0.000 0.245 126 R C -0.286 176.041 176.300 0.045 0.000 0.881 126 R CA 0.709 56.836 56.100 0.046 0.000 0.614 126 R CB -1.447 28.871 30.300 0.031 0.000 1.128 126 R HN 0.241 nan 8.270 nan 0.000 0.483 127 K N -0.077 120.359 120.400 0.060 0.000 2.575 127 K HA 0.448 4.762 4.320 -0.009 0.000 0.255 127 K C -0.069 176.573 176.600 0.069 0.000 0.953 127 K CA -0.082 56.238 56.287 0.056 0.000 0.840 127 K CB 1.460 33.992 32.500 0.053 0.000 1.303 127 K HN 0.236 nan 8.250 nan 0.000 0.438 128 G N 1.104 109.937 108.800 0.055 0.000 2.547 128 G HA2 0.599 4.553 3.960 -0.009 0.000 0.291 128 G HA3 0.599 4.553 3.960 -0.009 0.000 0.291 128 G C -1.165 173.766 174.900 0.051 0.000 1.211 128 G CA -0.489 44.646 45.100 0.058 0.000 0.950 128 G HN 0.430 nan 8.290 nan 0.000 0.504 129 V N -0.131 119.806 119.914 0.040 0.000 2.789 129 V HA 0.586 4.700 4.120 -0.009 0.000 0.300 129 V C -2.225 173.802 176.094 -0.112 0.000 1.184 129 V CA -0.923 61.361 62.300 -0.028 0.000 0.930 129 V CB 1.565 33.378 31.823 -0.016 0.000 1.041 129 V HN 0.857 nan 8.190 nan 0.000 0.430 130 Y N 6.204 126.332 120.300 -0.287 0.000 2.331 130 Y HA 0.775 5.320 4.550 -0.009 0.000 0.334 130 Y C -0.951 174.689 175.900 -0.434 0.000 0.960 130 Y CA -0.922 56.973 58.100 -0.341 0.000 1.130 130 Y CB 2.189 40.537 38.460 -0.188 0.000 1.164 130 Y HN 0.454 nan 8.280 nan 0.000 0.458 131 V N 9.159 128.376 119.914 -1.163 0.000 2.320 131 V HA 0.371 4.485 4.120 -0.009 0.000 0.268 131 V C -2.496 173.124 176.094 -0.790 0.000 1.021 131 V CA -1.631 60.066 62.300 -1.005 0.000 0.813 131 V CB 0.688 31.779 31.823 -1.221 0.000 1.054 131 V HN 0.643 nan 8.190 nan 0.000 0.444 132 P HA 0.589 nan 4.420 nan 0.000 0.281 132 P C -1.164 176.089 177.300 -0.078 0.000 1.249 132 P CA -0.123 62.702 63.100 -0.459 0.000 0.810 132 P CB 1.093 32.548 31.700 -0.408 0.000 1.008 133 Y N -2.405 117.836 120.300 -0.098 0.000 2.955 133 Y HA 0.537 5.082 4.550 -0.009 0.000 0.330 133 Y C -0.084 175.825 175.900 0.014 0.000 1.480 133 Y CA -0.996 57.090 58.100 -0.023 0.000 1.096 133 Y CB -0.589 37.882 38.460 0.019 0.000 1.828 133 Y HN 0.420 nan 8.280 nan 0.000 0.428 138 W N 0.984 122.195 121.300 -0.149 0.000 3.256 138 W HA 0.665 5.322 4.660 -0.005 0.000 0.324 138 W C -1.606 174.829 176.519 -0.140 0.000 1.196 138 W CA -0.493 56.694 57.345 -0.264 0.000 1.206 138 W CB 1.283 30.285 29.460 -0.765 0.000 1.385 138 W HN 0.909 nan 8.180 nan 0.000 0.522 139 E N 2.368 122.644 120.200 0.126 0.000 2.343 139 E HA 0.871 5.215 4.350 -0.009 0.000 0.270 139 E C -0.528 176.224 176.600 0.253 0.000 0.895 139 E CA -1.006 55.437 56.400 0.070 0.000 0.767 139 E CB 2.913 32.730 29.700 0.194 0.000 1.248 139 E HN 0.709 nan 8.360 nan 0.000 0.440 140 G N 0.837 109.767 108.800 0.216 0.000 2.619 140 G HA2 0.420 4.375 3.960 -0.009 0.000 0.305 140 G HA3 0.420 4.375 3.960 -0.009 0.000 0.305 140 G C -1.555 173.458 174.900 0.188 0.000 1.330 140 G CA -0.814 44.444 45.100 0.264 0.000 0.789 140 G HN 0.497 nan 8.290 nan 0.000 0.487 141 E N -0.198 120.114 120.200 0.186 0.000 2.222 141 E HA 0.490 4.834 4.350 -0.009 0.000 0.267 141 E C -0.659 176.062 176.600 0.201 0.000 0.884 141 E CA -0.670 55.828 56.400 0.164 0.000 0.764 141 E CB 2.754 32.540 29.700 0.143 0.000 1.169 141 E HN 0.262 nan 8.360 nan 0.000 0.413 142 L N 1.899 123.228 121.223 0.176 0.000 2.350 142 L HA 0.641 4.976 4.340 -0.009 0.000 0.275 142 L C 0.596 177.578 176.870 0.187 0.000 1.099 142 L CA -0.205 54.743 54.840 0.179 0.000 0.808 142 L CB 0.988 43.129 42.059 0.136 0.000 1.149 142 L HN 0.699 nan 8.230 nan 0.000 0.442 143 G N 0.613 109.538 108.800 0.209 0.000 2.645 143 G HA2 0.632 4.586 3.960 -0.009 0.000 0.292 143 G HA3 0.632 4.586 3.960 -0.009 0.000 0.292 143 G C -1.186 173.791 174.900 0.129 0.000 1.415 143 G CA -0.265 44.915 45.100 0.133 0.000 0.785 143 G HN 0.541 nan 8.290 nan 0.000 0.483 144 T N -1.965 112.604 114.554 0.025 0.000 2.916 144 T HA 0.771 5.115 4.350 -0.009 0.000 0.292 144 T C -1.387 173.392 174.700 0.131 0.000 1.055 144 T CA -0.637 61.517 62.100 0.092 0.000 1.009 144 T CB 2.846 71.736 68.868 0.036 0.000 1.118 144 T HN 0.610 nan 8.240 nan 0.000 0.497 145 D N -0.120 120.390 120.400 0.183 0.000 2.692 145 D HA 0.328 4.962 4.640 -0.009 0.000 0.290 145 D C -1.019 175.369 176.300 0.147 0.000 1.281 145 D CA -0.674 53.450 54.000 0.205 0.000 0.804 145 D CB 1.700 42.706 40.800 0.343 0.000 1.331 145 D HN 0.685 nan 8.370 nan 0.000 0.432 146 L N 0.998 122.297 121.223 0.127 0.000 2.331 146 L HA 0.509 4.843 4.340 -0.009 0.000 0.278 146 L C -0.142 176.784 176.870 0.093 0.000 1.106 146 L CA -0.601 54.292 54.840 0.088 0.000 0.824 146 L CB 1.086 43.188 42.059 0.071 0.000 1.142 146 L HN 0.072 nan 8.230 nan 0.000 0.443 147 V N 2.111 122.077 119.914 0.087 0.000 2.735 147 V HA 0.576 4.690 4.120 -0.009 0.000 0.310 147 V C -0.216 175.922 176.094 0.073 0.000 1.061 147 V CA -0.418 61.934 62.300 0.086 0.000 0.913 147 V CB 2.099 33.984 31.823 0.103 0.000 1.005 147 V HN 0.864 nan 8.190 nan 0.000 0.428 148 S N 3.508 119.233 115.700 0.042 0.000 2.627 148 S HA 0.762 5.227 4.470 -0.009 0.000 0.283 148 S C -0.853 173.752 174.600 0.008 0.000 1.127 148 S CA -0.605 57.615 58.200 0.034 0.000 0.863 148 S CB 2.054 65.266 63.200 0.019 0.000 1.121 148 S HN 0.555 nan 8.310 nan 0.000 0.479 149 I N 2.334 122.913 120.570 0.015 0.000 2.466 149 I HA 0.290 4.454 4.170 -0.009 0.000 0.279 149 I C -2.111 174.004 176.117 -0.004 0.000 1.033 149 I CA -2.143 59.162 61.300 0.009 0.000 1.123 149 I CB 1.926 39.939 38.000 0.021 0.000 1.237 149 I HN 0.377 nan 8.210 nan 0.000 0.460 150 P HA -0.179 nan 4.420 nan 0.000 0.216 150 P C 0.561 177.677 177.300 -0.306 0.000 1.153 150 P CA 1.563 64.544 63.100 -0.197 0.000 0.858 150 P CB 0.048 31.583 31.700 -0.275 0.000 0.789 151 H N -1.133 117.965 119.070 0.047 0.000 2.579 151 H HA 0.505 5.069 4.556 0.014 0.000 0.289 151 H C 1.000 176.366 175.328 0.063 0.000 1.270 151 H CA 0.069 56.149 56.048 0.054 0.000 1.060 151 H CB -0.097 29.697 29.762 0.052 0.000 1.554 151 H HN 0.128 nan 8.280 nan 0.000 0.515 152 G N 0.967 109.835 108.800 0.113 0.000 3.085 152 G HA2 0.290 4.244 3.960 -0.009 0.000 0.264 152 G HA3 0.290 4.244 3.960 -0.009 0.000 0.264 152 G C -2.594 172.370 174.900 0.107 0.000 1.206 152 G CA -1.091 44.080 45.100 0.118 0.000 0.809 152 G HN -0.045 nan 8.290 nan 0.000 0.592 153 P HA 0.113 nan 4.420 nan 0.000 0.269 153 P C -0.696 176.634 177.300 0.050 0.000 1.215 153 P CA -0.150 63.004 63.100 0.089 0.000 0.780 153 P CB 0.775 32.521 31.700 0.077 0.000 0.898 154 N N 1.746 120.469 118.700 0.038 0.000 3.254 154 N HA 0.193 4.928 4.740 -0.009 0.000 0.308 154 N C -0.479 175.038 175.510 0.013 0.000 1.281 154 N CA -0.288 52.773 53.050 0.019 0.000 1.212 154 N CB -0.912 37.583 38.487 0.013 0.000 1.478 154 N HN 0.205 nan 8.380 nan 0.000 0.548 155 V N -2.240 117.680 119.914 0.010 0.000 3.160 155 V HA 0.754 4.869 4.120 -0.009 0.000 0.310 155 V C -0.208 175.883 176.094 -0.005 0.000 1.181 155 V CA -0.795 61.503 62.300 -0.003 0.000 1.047 155 V CB 1.801 33.612 31.823 -0.020 0.000 1.068 155 V HN 0.084 nan 8.190 nan 0.000 0.441 156 T N 1.665 116.210 114.554 -0.014 0.000 2.881 156 T HA 0.736 5.080 4.350 -0.009 0.000 0.290 156 T C -0.581 174.098 174.700 -0.035 0.000 1.000 156 T CA -0.296 61.800 62.100 -0.008 0.000 0.978 156 T CB 1.412 70.284 68.868 0.006 0.000 0.997 156 T HN 1.566 nan 8.240 nan 0.000 0.443 157 V N 1.197 121.083 119.914 -0.047 0.000 2.914 157 V HA 0.750 4.864 4.120 -0.009 0.000 0.314 157 V C -0.301 175.763 176.094 -0.050 0.000 1.084 157 V CA -1.541 60.700 62.300 -0.098 0.000 0.963 157 V CB 1.917 33.597 31.823 -0.238 0.000 1.025 157 V HN 0.859 nan 8.190 nan 0.000 0.432 158 R N 2.387 122.857 120.500 -0.051 0.000 2.216 158 R HA 0.762 5.097 4.340 -0.009 0.000 0.332 158 R C -0.247 176.044 176.300 -0.015 0.000 1.056 158 R CA 0.354 56.450 56.100 -0.006 0.000 0.901 158 R CB 0.698 30.996 30.300 -0.004 0.000 1.039 158 R HN 1.235 nan 8.270 nan 0.000 0.456 159 A N 4.224 127.077 122.820 0.054 0.000 2.384 159 A HA 0.425 4.739 4.320 -0.009 0.000 0.312 159 A C -0.925 176.768 177.584 0.181 0.000 1.113 159 A CA -1.077 51.012 52.037 0.087 0.000 0.779 159 A CB 1.199 20.297 19.000 0.163 0.000 1.307 159 A HN 0.786 nan 8.150 nan 0.000 0.436 160 N N 0.336 119.148 118.700 0.187 0.000 2.454 160 N HA 0.321 5.056 4.740 -0.009 0.000 0.254 160 N C -0.833 174.885 175.510 0.347 0.000 1.228 160 N CA 0.713 53.894 53.050 0.219 0.000 0.900 160 N CB 0.434 39.029 38.487 0.180 0.000 1.089 160 N HN 0.515 nan 8.380 nan 0.000 0.449 161 I N 0.841 121.580 120.570 0.281 0.000 2.512 161 I HA 0.307 4.471 4.170 -0.009 0.000 0.287 161 I C -0.300 175.916 176.117 0.166 0.000 1.069 161 I CA -1.007 60.417 61.300 0.206 0.000 1.056 161 I CB 1.905 40.008 38.000 0.171 0.000 1.229 161 I HN 0.361 nan 8.210 nan 0.000 0.429 162 A N 5.083 127.954 122.820 0.086 0.000 2.279 162 A HA 0.741 5.055 4.320 -0.009 0.000 0.306 162 A C 0.304 177.942 177.584 0.090 0.000 1.300 162 A CA -0.398 51.732 52.037 0.156 0.000 0.925 162 A CB 0.410 19.559 19.000 0.248 0.000 1.152 162 A HN 0.807 nan 8.150 nan 0.000 0.544 163 A N 4.239 127.172 122.820 0.188 0.000 2.415 163 A HA 0.523 4.838 4.320 -0.009 0.000 0.309 163 A C 0.153 177.836 177.584 0.165 0.000 1.356 163 A CA -0.384 51.764 52.037 0.184 0.000 0.998 163 A CB -0.572 18.546 19.000 0.198 0.000 1.145 163 A HN 0.773 nan 8.150 nan 0.000 0.545 164 I N 3.475 124.122 120.570 0.128 0.000 2.578 164 I HA 0.006 4.170 4.170 -0.009 0.000 0.286 164 I C 1.544 177.758 176.117 0.163 0.000 1.126 164 I CA 0.393 61.797 61.300 0.174 0.000 1.380 164 I CB 0.504 38.571 38.000 0.113 0.000 1.408 164 I HN 0.798 nan 8.210 nan 0.000 0.532 165 T N 0.830 115.473 114.554 0.149 0.000 3.015 165 T HA 0.153 4.498 4.350 -0.009 0.000 0.250 165 T C 0.376 175.134 174.700 0.097 0.000 1.057 165 T CA -0.062 62.087 62.100 0.080 0.000 1.066 165 T CB 0.298 69.197 68.868 0.052 0.000 0.959 165 T HN 0.545 nan 8.240 nan 0.000 0.488 166 E N 1.139 121.428 120.200 0.148 0.000 2.366 166 E HA 0.587 4.932 4.350 -0.009 0.000 0.278 166 E C -1.356 175.360 176.600 0.193 0.000 0.923 166 E CA -0.534 55.962 56.400 0.159 0.000 0.761 166 E CB 1.997 31.759 29.700 0.103 0.000 1.231 166 E HN 0.289 nan 8.360 nan 0.000 0.443 167 S N 2.310 118.141 115.700 0.218 0.000 2.588 167 S HA 0.697 5.161 4.470 -0.009 0.000 0.269 167 S C -1.682 173.047 174.600 0.216 0.000 1.157 167 S CA -1.031 57.285 58.200 0.193 0.000 0.824 167 S CB 1.564 64.831 63.200 0.111 0.000 1.126 167 S HN 0.437 nan 8.310 nan 0.000 0.464 168 D N 0.181 120.691 120.400 0.183 0.000 2.736 168 D HA 0.400 5.035 4.640 -0.009 0.000 0.243 168 D C -0.861 175.547 176.300 0.179 0.000 1.304 168 D CA -0.346 53.749 54.000 0.158 0.000 0.934 168 D CB 0.974 41.814 40.800 0.067 0.000 1.382 168 D HN 0.733 nan 8.370 nan 0.000 0.571 169 K N 2.284 122.829 120.400 0.241 0.000 3.035 169 K HA -0.249 4.065 4.320 -0.009 0.000 0.262 169 K C 0.080 176.867 176.600 0.312 0.000 1.024 169 K CA 0.522 56.962 56.287 0.255 0.000 0.748 169 K CB -1.151 31.449 32.500 0.166 0.000 1.247 169 K HN 0.464 nan 8.250 nan 0.000 0.482 170 F N -0.078 119.943 119.950 0.118 0.000 2.390 170 F HA 0.255 4.779 4.527 -0.006 0.000 0.281 170 F C 0.677 176.429 175.800 -0.081 0.000 1.016 170 F CA 0.094 58.102 58.000 0.013 0.000 1.286 170 F CB 0.336 39.217 39.000 -0.198 0.000 1.134 170 F HN -0.046 nan 8.300 nan 0.000 0.597 171 F N 1.875 121.886 119.950 0.102 0.000 2.450 171 F HA 0.288 4.808 4.527 -0.012 0.000 0.339 171 F C 0.091 175.799 175.800 -0.154 0.000 1.146 171 F CA -0.293 57.594 58.000 -0.189 0.000 1.267 171 F CB 0.299 39.148 39.000 -0.252 0.000 1.178 171 F HN -0.282 nan 8.300 nan 0.000 0.585 172 I N 2.036 122.417 120.570 -0.314 0.000 2.378 172 I HA 0.149 4.314 4.170 -0.009 0.000 0.291 172 I C -0.233 175.488 176.117 -0.659 0.000 0.992 172 I CA -0.968 60.088 61.300 -0.408 0.000 1.154 172 I CB 1.375 39.179 38.000 -0.326 0.000 1.315 172 I HN 0.498 nan 8.210 nan 0.000 0.448 173 N N 4.628 122.684 118.700 -1.073 0.000 2.414 173 N HA 0.097 4.832 4.740 -0.009 0.000 0.268 173 N C 0.951 176.144 175.510 -0.528 0.000 1.286 173 N CA 1.569 53.938 53.050 -1.135 0.000 0.896 173 N CB 0.510 38.227 38.487 -1.283 0.000 1.093 173 N HN 0.877 nan 8.380 nan 0.000 0.480 174 G N 1.945 110.509 108.800 -0.394 0.000 2.159 174 G HA2 -0.333 3.621 3.960 -0.009 0.000 0.256 174 G HA3 -0.333 3.621 3.960 -0.009 0.000 0.256 174 G C 1.048 175.811 174.900 -0.230 0.000 0.977 174 G CA 0.874 45.832 45.100 -0.237 0.000 0.652 174 G HN 0.880 nan 8.290 nan 0.000 0.531 175 S N 0.011 115.489 115.700 -0.370 0.000 2.423 175 S HA -0.056 4.409 4.470 -0.009 0.000 0.231 175 S C 1.427 175.889 174.600 -0.229 0.000 1.014 175 S CA 1.401 59.398 58.200 -0.338 0.000 0.965 175 S CB -0.215 62.508 63.200 -0.795 0.000 0.785 175 S HN 1.660 nan 8.310 nan 0.000 0.495 176 N N 0.409 118.907 118.700 -0.336 0.000 2.878 176 N HA -0.120 4.615 4.740 -0.009 0.000 0.247 176 N C -0.391 174.812 175.510 -0.511 0.000 1.021 176 N CA 1.462 54.322 53.050 -0.316 0.000 0.873 176 N CB -1.841 36.558 38.487 -0.146 0.000 1.128 176 N HN 0.897 nan 8.380 nan 0.000 0.571 177 W N -0.887 120.171 121.300 -0.404 0.000 2.719 177 W HA 0.709 5.356 4.660 -0.023 0.000 0.352 177 W C 0.135 176.553 176.519 -0.168 0.000 1.085 177 W CA -0.642 56.484 57.345 -0.364 0.000 1.187 177 W CB 0.572 29.881 29.460 -0.251 0.000 1.417 177 W HN -0.079 nan 8.180 nan 0.000 0.557 178 E N 1.014 121.379 120.200 0.275 0.000 2.601 178 E HA 0.352 4.696 4.350 -0.009 0.000 0.219 178 E C 0.445 177.258 176.600 0.356 0.000 0.964 178 E CA 0.016 56.508 56.400 0.153 0.000 1.050 178 E CB 1.489 31.199 29.700 0.016 0.000 1.068 178 E HN 0.640 nan 8.360 nan 0.000 0.496 179 G N -0.033 109.054 108.800 0.479 0.000 2.608 179 G HA2 0.529 4.483 3.960 -0.009 0.000 0.291 179 G HA3 0.529 4.483 3.960 -0.009 0.000 0.291 179 G C -1.763 173.157 174.900 0.032 0.000 1.425 179 G CA -0.685 44.563 45.100 0.245 0.000 0.787 179 G HN -0.055 nan 8.290 nan 0.000 0.484 180 I N 0.520 121.037 120.570 -0.087 0.000 2.498 180 I HA 0.418 4.583 4.170 -0.009 0.000 0.290 180 I C -0.956 175.140 176.117 -0.034 0.000 1.032 180 I CA -0.920 60.268 61.300 -0.187 0.000 1.073 180 I CB 1.598 39.492 38.000 -0.177 0.000 1.251 180 I HN 0.405 nan 8.210 nan 0.000 0.426 181 L N 6.042 127.223 121.223 -0.069 0.000 2.321 181 L HA 0.614 4.949 4.340 -0.009 0.000 0.272 181 L C 0.456 177.269 176.870 -0.096 0.000 1.050 181 L CA -0.063 54.753 54.840 -0.040 0.000 0.893 181 L CB 0.752 42.683 42.059 -0.213 0.000 1.272 181 L HN 0.681 nan 8.230 nan 0.000 0.435 182 G N 4.835 113.626 108.800 -0.015 0.000 2.356 182 G HA2 0.333 4.287 3.960 -0.009 0.000 0.273 182 G HA3 0.333 4.287 3.960 -0.009 0.000 0.273 182 G C 0.460 175.336 174.900 -0.040 0.000 1.213 182 G CA -0.345 44.739 45.100 -0.027 0.000 0.955 182 G HN 0.729 nan 8.290 nan 0.000 0.454 183 L N 1.971 123.136 121.223 -0.096 0.000 2.640 183 L HA 0.275 4.610 4.340 -0.009 0.000 0.230 183 L C 1.838 178.687 176.870 -0.035 0.000 1.123 183 L CA -0.123 54.630 54.840 -0.144 0.000 0.900 183 L CB -0.006 41.793 42.059 -0.434 0.000 1.146 183 L HN 0.590 nan 8.230 nan 0.000 0.484 184 A N -0.917 121.855 122.820 -0.080 0.000 2.275 184 A HA 0.451 4.766 4.320 -0.009 0.000 0.282 184 A C -0.730 176.629 177.584 -0.375 0.000 1.275 184 A CA -0.185 51.626 52.037 -0.378 0.000 0.842 184 A CB 0.076 18.907 19.000 -0.283 0.000 1.280 184 A HN 0.084 nan 8.150 nan 0.000 0.508 185 Y N -1.620 118.558 120.300 -0.203 0.000 2.326 185 Y HA 0.420 4.966 4.550 -0.007 0.000 0.324 185 Y C 1.666 177.547 175.900 -0.032 0.000 1.291 185 Y CA 0.248 58.302 58.100 -0.077 0.000 1.348 185 Y CB 0.892 39.314 38.460 -0.063 0.000 1.294 185 Y HN 0.672 nan 8.280 nan 0.000 0.525 186 A N 0.533 123.467 122.820 0.190 0.000 2.032 186 A HA -0.249 4.066 4.320 -0.009 0.000 0.221 186 A C 2.004 179.645 177.584 0.096 0.000 1.165 186 A CA 1.980 54.087 52.037 0.117 0.000 0.645 186 A CB -0.768 18.297 19.000 0.108 0.000 0.807 186 A HN 0.961 nan 8.150 nan 0.000 0.453 187 E N 0.082 120.353 120.200 0.118 0.000 2.130 187 E HA -0.196 4.148 4.350 -0.009 0.000 0.196 187 E C 1.521 178.174 176.600 0.088 0.000 0.998 187 E CA 1.591 58.054 56.400 0.105 0.000 0.806 187 E CB -0.232 29.557 29.700 0.148 0.000 0.738 187 E HN 0.855 nan 8.360 nan 0.000 0.459 188 I N -2.580 118.009 120.570 0.033 0.000 3.941 188 I HA 0.396 4.561 4.170 -0.009 0.000 0.335 188 I C 0.501 176.605 176.117 -0.023 0.000 1.402 188 I CA -0.598 60.673 61.300 -0.049 0.000 1.112 188 I CB 0.447 38.245 38.000 -0.335 0.000 1.043 188 I HN -0.112 nan 8.210 nan 0.000 0.395 189 A N 1.986 124.821 122.820 0.025 0.000 2.386 189 A HA 0.603 4.917 4.320 -0.009 0.000 0.248 189 A C 0.105 177.728 177.584 0.064 0.000 1.082 189 A CA -0.330 51.742 52.037 0.058 0.000 0.789 189 A CB 0.412 19.459 19.000 0.077 0.000 1.025 189 A HN 0.345 nan 8.150 nan 0.000 0.490 190 R N 1.459 122.013 120.500 0.091 0.000 2.532 190 R HA 0.391 4.726 4.340 -0.009 0.000 0.295 190 R C -2.370 173.977 176.300 0.078 0.000 0.968 190 R CA -2.317 53.817 56.100 0.058 0.000 0.916 190 R CB 0.592 30.902 30.300 0.016 0.000 1.124 190 R HN 0.416 nan 8.270 nan 0.000 0.463 191 P HA -0.031 nan 4.420 nan 0.000 0.229 191 P C -0.715 176.600 177.300 0.025 0.000 1.160 191 P CA 0.889 63.996 63.100 0.013 0.000 0.777 191 P CB 0.374 32.083 31.700 0.016 0.000 0.814 192 D N -3.369 117.055 120.400 0.041 0.000 2.738 192 D HA 0.054 4.688 4.640 -0.009 0.000 0.308 192 D C -0.431 175.898 176.300 0.049 0.000 1.311 192 D CA -0.661 53.364 54.000 0.041 0.000 0.799 192 D CB -0.437 40.383 40.800 0.033 0.000 1.332 192 D HN -0.272 nan 8.370 nan 0.000 0.441 193 D N -0.842 119.586 120.400 0.047 0.000 2.378 193 D HA -0.062 4.572 4.640 -0.009 0.000 0.227 193 D C 1.221 177.552 176.300 0.051 0.000 1.012 193 D CA 0.864 54.896 54.000 0.053 0.000 0.905 193 D CB -0.334 40.495 40.800 0.049 0.000 0.895 193 D HN 0.299 nan 8.370 nan 0.000 0.532 194 S N -0.584 115.143 115.700 0.046 0.000 2.496 194 S HA 0.000 4.464 4.470 -0.009 0.000 0.224 194 S C 0.867 175.497 174.600 0.050 0.000 0.996 194 S CA -0.552 57.673 58.200 0.042 0.000 0.927 194 S CB -0.447 62.774 63.200 0.035 0.000 0.774 194 S HN 0.214 nan 8.310 nan 0.000 0.524 195 L N 3.514 124.774 121.223 0.062 0.000 2.385 195 L HA 0.360 4.694 4.340 -0.009 0.000 0.285 195 L C 0.209 177.129 176.870 0.083 0.000 1.125 195 L CA -0.196 54.691 54.840 0.077 0.000 0.890 195 L CB -0.118 41.998 42.059 0.095 0.000 1.251 195 L HN 0.307 nan 8.230 nan 0.000 0.445 196 E N 6.453 126.695 120.200 0.070 0.000 2.493 196 E HA 0.071 4.415 4.350 -0.009 0.000 0.255 196 E C -2.136 174.514 176.600 0.083 0.000 0.999 196 E CA -1.350 55.089 56.400 0.064 0.000 0.934 196 E CB 0.560 30.281 29.700 0.035 0.000 0.940 196 E HN 0.427 nan 8.360 nan 0.000 0.473 197 P HA -0.041 nan 4.420 nan 0.000 0.272 197 P C -0.024 177.347 177.300 0.118 0.000 1.240 197 P CA -0.156 63.019 63.100 0.124 0.000 0.791 197 P CB 0.372 32.135 31.700 0.104 0.000 0.978 198 F N 1.502 121.456 119.950 0.006 0.000 2.065 198 F HA -0.246 4.277 4.527 -0.006 0.000 0.298 198 F C 2.041 177.802 175.800 -0.066 0.000 1.112 198 F CA 1.554 59.504 58.000 -0.084 0.000 1.212 198 F CB -0.730 38.135 39.000 -0.225 0.000 0.975 198 F HN 0.193 nan 8.300 nan 0.000 0.476 199 F N 1.423 121.348 119.950 -0.043 0.000 2.171 199 F HA -0.182 4.339 4.527 -0.011 0.000 0.300 199 F C 1.965 177.667 175.800 -0.162 0.000 1.090 199 F CA 2.148 60.067 58.000 -0.134 0.000 1.293 199 F CB -0.676 38.307 39.000 -0.029 0.000 1.013 199 F HN 0.042 nan 8.300 nan 0.000 0.486 200 D N -0.814 119.617 120.400 0.052 0.000 2.104 200 D HA -0.190 4.445 4.640 -0.009 0.000 0.194 200 D C 2.395 178.608 176.300 -0.146 0.000 0.994 200 D CA 1.850 55.852 54.000 0.003 0.000 0.830 200 D CB -0.313 40.523 40.800 0.060 0.000 0.959 200 D HN 0.159 nan 8.370 nan 0.000 0.452 201 S N 0.172 115.739 115.700 -0.221 0.000 2.368 201 S HA -0.149 4.316 4.470 -0.009 0.000 0.225 201 S C 1.842 176.205 174.600 -0.396 0.000 1.030 201 S CA 0.501 58.536 58.200 -0.275 0.000 0.999 201 S CB -0.360 62.671 63.200 -0.282 0.000 0.844 201 S HN 0.205 nan 8.310 nan 0.000 0.459 202 L N 1.857 122.696 121.223 -0.639 0.000 2.012 202 L HA -0.063 4.271 4.340 -0.009 0.000 0.210 202 L C 2.205 178.795 176.870 -0.467 0.000 1.073 202 L CA 1.625 56.066 54.840 -0.664 0.000 0.748 202 L CB -0.628 40.861 42.059 -0.951 0.000 0.891 202 L HN 0.125 nan 8.230 nan 0.000 0.431 203 V N -0.211 119.429 119.914 -0.457 0.000 2.307 203 V HA -0.276 3.838 4.120 -0.009 0.000 0.245 203 V C 2.598 178.576 176.094 -0.193 0.000 1.045 203 V CA 2.113 64.245 62.300 -0.281 0.000 1.024 203 V CB -0.608 31.113 31.823 -0.169 0.000 0.651 203 V HN 0.466 nan 8.190 nan 0.000 0.449 204 K N -0.371 119.926 120.400 -0.171 0.000 2.103 204 K HA -0.216 4.098 4.320 -0.009 0.000 0.207 204 K C 2.160 178.661 176.600 -0.165 0.000 1.048 204 K CA 1.611 57.817 56.287 -0.135 0.000 0.930 204 K CB -0.164 32.275 32.500 -0.102 0.000 0.716 204 K HN 0.548 nan 8.250 nan 0.000 0.444 205 Q N -0.032 119.652 119.800 -0.193 0.000 2.354 205 Q HA -0.017 4.317 4.340 -0.009 0.000 0.203 205 Q C 0.889 176.769 176.000 -0.201 0.000 0.933 205 Q CA 0.872 56.567 55.803 -0.180 0.000 0.901 205 Q CB 0.618 29.253 28.738 -0.172 0.000 1.007 205 Q HN 0.352 nan 8.270 nan 0.000 0.495 206 T N -3.788 110.632 114.554 -0.224 0.000 2.807 206 T HA 0.273 4.618 4.350 -0.009 0.000 0.277 206 T C 0.025 174.572 174.700 -0.255 0.000 1.006 206 T CA -0.735 61.243 62.100 -0.203 0.000 1.006 206 T CB 0.940 69.731 68.868 -0.128 0.000 1.274 206 T HN 0.039 nan 8.240 nan 0.000 0.569 207 H N -1.074 117.969 119.070 -0.046 0.000 2.517 207 H HA 0.459 5.010 4.556 -0.010 0.000 0.282 207 H C 0.167 175.489 175.328 -0.010 0.000 1.023 207 H CA -0.232 55.802 56.048 -0.023 0.000 1.169 207 H CB 0.013 29.769 29.762 -0.010 0.000 1.454 207 H HN 0.237 nan 8.280 nan 0.000 0.556 208 V N 3.398 123.336 119.914 0.041 0.000 2.485 208 V HA 0.030 4.144 4.120 -0.009 0.000 0.287 208 V C -1.781 174.344 176.094 0.053 0.000 1.022 208 V CA -1.496 60.829 62.300 0.041 0.000 1.067 208 V CB 0.608 32.406 31.823 -0.042 0.000 0.967 208 V HN 0.215 nan 8.190 nan 0.000 0.479 209 P HA 0.009 nan 4.420 nan 0.000 0.267 209 P C -0.056 177.364 177.300 0.199 0.000 1.200 209 P CA -0.144 63.042 63.100 0.144 0.000 0.772 209 P CB 0.288 32.086 31.700 0.165 0.000 0.855 210 N N 2.798 121.623 118.700 0.209 0.000 2.971 210 N HA 0.200 4.934 4.740 -0.009 0.000 0.294 210 N C -0.949 174.773 175.510 0.353 0.000 1.210 210 N CA 0.346 53.602 53.050 0.343 0.000 1.157 210 N CB -1.206 37.430 38.487 0.248 0.000 1.450 210 N HN 0.341 nan 8.380 nan 0.000 0.527 211 L N 2.028 123.515 121.223 0.441 0.000 2.672 211 L HA 0.560 4.894 4.340 -0.009 0.000 0.256 211 L C -1.798 175.248 176.870 0.294 0.000 0.946 211 L CA -0.896 54.064 54.840 0.200 0.000 0.889 211 L CB 1.020 43.135 42.059 0.093 0.000 1.441 211 L HN 0.180 nan 8.230 nan 0.000 0.418 212 F N 1.159 121.063 119.950 -0.077 0.000 2.662 212 F HA 0.914 5.434 4.527 -0.012 0.000 0.312 212 F C -1.121 174.603 175.800 -0.127 0.000 1.113 212 F CA -0.485 57.456 58.000 -0.098 0.000 0.951 212 F CB 1.756 40.641 39.000 -0.193 0.000 1.344 212 F HN 0.430 nan 8.300 nan 0.000 0.462 213 S N 1.593 117.289 115.700 -0.006 0.000 2.549 213 S HA 0.854 5.318 4.470 -0.009 0.000 0.280 213 S C -1.569 173.040 174.600 0.016 0.000 1.109 213 S CA -0.863 57.230 58.200 -0.179 0.000 0.905 213 S CB 1.928 64.852 63.200 -0.459 0.000 1.081 213 S HN 0.856 nan 8.310 nan 0.000 0.477 214 L N 1.806 123.004 121.223 -0.042 0.000 2.356 214 L HA 0.560 4.894 4.340 -0.009 0.000 0.277 214 L C -0.368 176.558 176.870 0.093 0.000 0.996 214 L CA -0.392 54.471 54.840 0.039 0.000 0.822 214 L CB 1.972 44.046 42.059 0.024 0.000 1.256 214 L HN 0.772 nan 8.230 nan 0.000 0.413 215 Q N 4.920 124.808 119.800 0.147 0.000 2.413 215 Q HA 0.488 4.822 4.340 -0.009 0.000 0.258 215 Q C -1.588 174.366 176.000 -0.077 0.000 1.037 215 Q CA -0.528 55.356 55.803 0.134 0.000 0.764 215 Q CB 1.174 29.994 28.738 0.136 0.000 1.217 215 Q HN 0.623 nan 8.270 nan 0.000 0.490 216 L N 3.381 124.507 121.223 -0.162 0.000 2.275 216 L HA 0.359 4.694 4.340 -0.009 0.000 0.288 216 L C 0.355 177.155 176.870 -0.118 0.000 1.046 216 L CA -0.660 53.937 54.840 -0.406 0.000 0.805 216 L CB 1.265 42.975 42.059 -0.581 0.000 1.193 216 L HN 0.806 nan 8.230 nan 0.000 0.426 217 c N 1.567 120.160 118.600 -0.013 0.000 3.019 217 c HA 0.385 4.949 4.570 -0.009 0.000 0.295 217 c C 1.472 175.631 174.090 0.116 0.000 1.256 217 c CA 0.316 56.680 56.329 0.059 0.000 1.706 217 c CB -0.384 42.151 42.510 0.041 0.000 2.153 217 c HN 1.173 nan 8.230 nan 0.000 0.618 218 G N 1.258 110.212 108.800 0.257 0.000 2.539 218 G HA2 0.014 3.969 3.960 -0.009 0.000 0.256 218 G HA3 0.014 3.969 3.960 -0.009 0.000 0.256 218 G C 0.619 175.571 174.900 0.087 0.000 1.233 218 G CA 0.207 45.416 45.100 0.183 0.000 0.936 218 G HN 0.792 nan 8.290 nan 0.000 0.571 219 A N -0.977 121.871 122.820 0.047 0.000 2.134 219 A HA 0.799 5.113 4.320 -0.009 0.000 0.223 219 A C 2.283 179.874 177.584 0.011 0.000 1.738 219 A CA 2.036 54.087 52.037 0.024 0.000 0.722 219 A CB -0.485 18.529 19.000 0.024 0.000 1.346 219 A HN 3.072 nan 8.150 nan 0.000 0.557 220 G N -3.465 105.341 108.800 0.010 0.000 2.728 220 G HA2 0.402 4.356 3.960 -0.009 0.000 0.686 220 G HA3 0.402 4.356 3.960 -0.009 0.000 0.686 220 G C -0.406 174.491 174.900 -0.005 0.000 1.337 220 G CA -0.358 44.731 45.100 -0.018 0.000 0.861 220 G HN 1.843 nan 8.290 nan 0.000 0.597 230 A N 1.747 124.558 122.820 -0.014 0.000 2.587 230 A HA 0.550 4.864 4.320 -0.009 0.000 0.233 230 A C 0.878 178.450 177.584 -0.020 0.000 1.049 230 A CA 0.967 52.998 52.037 -0.011 0.000 0.754 230 A CB -0.195 18.803 19.000 -0.003 0.000 0.977 230 A HN 1.983 nan 8.150 nan 0.000 0.509 231 S N 0.011 115.701 115.700 -0.016 0.000 2.562 231 S HA 0.489 4.954 4.470 -0.009 0.000 0.275 231 S C 0.246 174.823 174.600 -0.038 0.000 1.281 231 S CA -0.110 58.074 58.200 -0.026 0.000 1.045 231 S CB 0.992 64.186 63.200 -0.009 0.000 0.962 231 S HN 1.335 nan 8.310 nan 0.000 0.503 232 V N 0.472 120.336 119.914 -0.083 0.000 2.919 232 V HA 1.083 5.197 4.120 -0.009 0.000 0.316 232 V C 0.225 176.320 176.094 0.002 0.000 1.077 232 V CA -0.670 61.596 62.300 -0.056 0.000 0.977 232 V CB 1.474 33.183 31.823 -0.190 0.000 1.039 232 V HN 0.882 nan 8.190 nan 0.000 0.441 233 G N -0.529 108.353 108.800 0.137 0.000 2.672 233 G HA2 0.934 4.888 3.960 -0.009 0.000 0.292 233 G HA3 0.934 4.888 3.960 -0.009 0.000 0.292 233 G C -0.473 174.533 174.900 0.176 0.000 1.375 233 G CA -0.324 44.852 45.100 0.126 0.000 0.890 233 G HN 1.685 nan 8.290 nan 0.000 0.476 234 G N -1.204 107.633 108.800 0.062 0.000 2.428 234 G HA2 0.598 4.552 3.960 -0.009 0.000 0.304 234 G HA3 0.598 4.552 3.960 -0.009 0.000 0.304 234 G C -1.334 173.541 174.900 -0.041 0.000 1.303 234 G CA -0.143 44.931 45.100 -0.043 0.000 0.825 234 G HN 1.180 nan 8.290 nan 0.000 0.484 235 S N -0.341 115.332 115.700 -0.045 0.000 2.538 235 S HA 0.642 5.106 4.470 -0.009 0.000 0.288 235 S C -0.506 174.104 174.600 0.017 0.000 1.108 235 S CA -0.519 57.680 58.200 -0.002 0.000 0.971 235 S CB 1.724 64.935 63.200 0.019 0.000 1.041 235 S HN 0.816 nan 8.310 nan 0.000 0.483 236 M N 4.599 124.215 119.600 0.027 0.000 2.044 236 M HA 0.469 4.943 4.480 -0.009 0.000 0.333 236 M C -1.658 174.691 176.300 0.083 0.000 1.004 236 M CA -0.678 54.650 55.300 0.046 0.000 0.954 236 M CB 0.110 32.707 32.600 -0.006 0.000 1.468 236 M HN 0.444 nan 8.290 nan 0.000 0.414 237 I N 6.769 127.396 120.570 0.096 0.000 2.301 237 I HA 0.273 4.437 4.170 -0.009 0.000 0.292 237 I C -0.186 175.976 176.117 0.075 0.000 1.046 237 I CA -0.326 60.996 61.300 0.037 0.000 1.282 237 I CB 0.140 38.081 38.000 -0.099 0.000 1.409 237 I HN 0.739 nan 8.210 nan 0.000 0.484 238 I N 5.077 125.735 120.570 0.148 0.000 2.331 238 I HA 0.414 4.579 4.170 -0.009 0.000 0.292 238 I C 1.139 177.408 176.117 0.254 0.000 0.998 238 I CA 0.060 61.518 61.300 0.263 0.000 1.267 238 I CB 1.370 39.526 38.000 0.259 0.000 1.386 238 I HN 0.850 nan 8.210 nan 0.000 0.476 239 G N 3.836 112.814 108.800 0.297 0.000 2.141 239 G HA2 -0.033 3.921 3.960 -0.009 0.000 0.242 239 G HA3 -0.033 3.921 3.960 -0.009 0.000 0.242 239 G C 0.204 175.238 174.900 0.223 0.000 0.982 239 G CA -0.192 45.073 45.100 0.274 0.000 0.662 239 G HN 1.249 nan 8.290 nan 0.000 0.527 240 G N -1.346 107.443 108.800 -0.019 0.000 2.342 240 G HA2 0.562 4.516 3.960 -0.009 0.000 0.297 240 G HA3 0.562 4.516 3.960 -0.009 0.000 0.297 240 G C -1.397 173.256 174.900 -0.412 0.000 1.313 240 G CA -0.422 44.580 45.100 -0.164 0.000 0.830 240 G HN 0.789 nan 8.290 nan 0.000 0.506 241 I N 0.986 121.412 120.570 -0.239 0.000 2.406 241 I HA 0.319 4.484 4.170 -0.009 0.000 0.290 241 I C -1.154 174.965 176.117 0.003 0.000 0.999 241 I CA -0.657 60.594 61.300 -0.081 0.000 1.124 241 I CB 2.105 40.091 38.000 -0.023 0.000 1.289 241 I HN 0.356 nan 8.210 nan 0.000 0.441 242 D N 5.617 126.048 120.400 0.052 0.000 2.443 242 D HA 0.156 4.790 4.640 -0.009 0.000 0.221 242 D C 1.096 177.430 176.300 0.056 0.000 1.097 242 D CA -0.128 53.946 54.000 0.122 0.000 0.865 242 D CB 0.614 41.437 40.800 0.039 0.000 1.034 242 D HN 0.484 nan 8.370 nan 0.000 0.511 243 H N 1.607 120.736 119.070 0.099 0.000 2.489 243 H HA -0.114 4.437 4.556 -0.009 0.000 0.293 243 H C 1.819 176.958 175.328 -0.316 0.000 1.066 243 H CA 1.314 57.285 56.048 -0.128 0.000 1.305 243 H CB 0.362 30.061 29.762 -0.105 0.000 1.386 243 H HN 0.416 nan 8.280 nan 0.000 0.551 244 S N 0.717 116.383 115.700 -0.057 0.000 2.507 244 S HA -0.028 4.437 4.470 -0.009 0.000 0.235 244 S C 1.897 176.396 174.600 -0.169 0.000 0.988 244 S CA 0.323 58.462 58.200 -0.103 0.000 0.944 244 S CB -0.457 62.721 63.200 -0.036 0.000 0.762 244 S HN 0.317 nan 8.310 nan 0.000 0.526 245 L N 0.297 121.361 121.223 -0.265 0.000 2.558 245 L HA 0.306 4.640 4.340 -0.009 0.000 0.225 245 L C 0.405 177.134 176.870 -0.236 0.000 1.128 245 L CA -0.104 54.515 54.840 -0.369 0.000 0.868 245 L CB -0.373 41.206 42.059 -0.800 0.000 1.006 245 L HN 0.619 nan 8.230 nan 0.000 0.454 246 Y N -2.317 117.835 120.300 -0.246 0.000 2.638 246 Y HA 0.623 5.165 4.550 -0.012 0.000 0.335 246 Y C -0.483 175.413 175.900 -0.007 0.000 1.155 246 Y CA -1.494 56.559 58.100 -0.078 0.000 1.046 246 Y CB 0.969 39.441 38.460 0.021 0.000 1.303 246 Y HN -0.095 nan 8.280 nan 0.000 0.460 247 T N -0.531 114.099 114.554 0.126 0.000 2.924 247 T HA 0.799 5.144 4.350 -0.009 0.000 0.291 247 T C 0.395 175.208 174.700 0.188 0.000 1.045 247 T CA -0.222 61.905 62.100 0.045 0.000 1.015 247 T CB 1.086 69.978 68.868 0.040 0.000 1.103 247 T HN 2.338 nan 8.240 nan 0.000 0.496 248 G N 1.721 110.596 108.800 0.125 0.000 2.598 248 G HA2 -0.063 3.891 3.960 -0.009 0.000 0.244 248 G HA3 -0.063 3.891 3.960 -0.009 0.000 0.244 248 G C -0.226 174.819 174.900 0.241 0.000 1.302 248 G CA -0.299 44.898 45.100 0.162 0.000 0.903 248 G HN 1.346 nan 8.290 nan 0.000 0.575 249 S N -0.531 115.286 115.700 0.196 0.000 2.617 249 S HA 0.672 5.136 4.470 -0.009 0.000 0.283 249 S C 0.359 174.944 174.600 -0.026 0.000 1.189 249 S CA -0.608 57.640 58.200 0.080 0.000 1.036 249 S CB 1.603 64.763 63.200 -0.068 0.000 1.014 249 S HN 0.658 nan 8.310 nan 0.000 0.522 250 L N 1.868 122.939 121.223 -0.255 0.000 2.305 250 L HA 0.372 4.706 4.340 -0.009 0.000 0.281 250 L C -1.109 175.309 176.870 -0.753 0.000 1.085 250 L CA -0.247 54.279 54.840 -0.523 0.000 0.813 250 L CB 0.534 42.185 42.059 -0.680 0.000 1.157 250 L HN 0.660 nan 8.230 nan 0.000 0.436 251 W N 2.815 123.649 121.300 -0.778 0.000 2.529 251 W HA 0.439 5.093 4.660 -0.011 0.000 0.321 251 W C -0.750 175.119 176.519 -1.084 0.000 1.047 251 W CA -0.238 56.499 57.345 -1.013 0.000 1.216 251 W CB 1.106 29.615 29.460 -1.585 0.000 1.357 251 W HN 0.220 nan 8.180 nan 0.000 0.489 252 Y N 1.639 121.777 120.300 -0.271 0.000 2.360 252 Y HA 0.480 5.025 4.550 -0.009 0.000 0.337 252 Y C 0.590 176.651 175.900 0.268 0.000 1.039 252 Y CA -0.738 57.345 58.100 -0.028 0.000 1.109 252 Y CB 2.048 40.466 38.460 -0.070 0.000 1.201 252 Y HN 0.142 nan 8.280 nan 0.000 0.458 253 T N 5.721 120.585 114.554 0.516 0.000 2.823 253 T HA 0.443 4.788 4.350 -0.009 0.000 0.279 253 T C -2.780 172.085 174.700 0.275 0.000 0.998 253 T CA -2.567 59.795 62.100 0.438 0.000 0.994 253 T CB 0.858 69.954 68.868 0.380 0.000 0.960 253 T HN 0.296 nan 8.240 nan 0.000 0.448 254 P HA 0.234 nan 4.420 nan 0.000 0.271 254 P C -0.341 177.057 177.300 0.163 0.000 1.216 254 P CA -0.195 63.000 63.100 0.158 0.000 0.776 254 P CB 0.497 32.274 31.700 0.127 0.000 0.881 255 I N 3.621 124.288 120.570 0.161 0.000 2.421 255 I HA 0.099 4.264 4.170 -0.009 0.000 0.291 255 I C 2.158 178.369 176.117 0.157 0.000 1.089 255 I CA 0.007 61.425 61.300 0.197 0.000 1.354 255 I CB 0.409 38.556 38.000 0.244 0.000 1.413 255 I HN 0.438 nan 8.210 nan 0.000 0.513 256 R N 5.778 126.387 120.500 0.182 0.000 2.075 256 R HA 0.022 4.357 4.340 -0.009 0.000 0.232 256 R C 0.748 177.122 176.300 0.123 0.000 1.126 256 R CA 1.176 57.367 56.100 0.152 0.000 0.963 256 R CB 0.299 30.707 30.300 0.181 0.000 0.858 256 R HN 0.616 nan 8.270 nan 0.000 0.435 257 R N -0.110 120.502 120.500 0.187 0.000 2.604 257 R HA 0.109 4.444 4.340 -0.009 0.000 0.270 257 R C -1.606 174.797 176.300 0.172 0.000 1.052 257 R CA -0.506 55.652 56.100 0.097 0.000 0.902 257 R CB 1.606 31.876 30.300 -0.050 0.000 1.233 257 R HN 0.067 nan 8.270 nan 0.000 0.455 258 E N 4.893 125.014 120.200 -0.132 0.000 1.802 258 E HA 0.071 4.415 4.350 -0.009 0.000 0.265 258 E C -0.250 176.249 176.600 -0.168 0.000 1.168 258 E CA 0.011 56.043 56.400 -0.614 0.000 1.033 258 E CB 0.236 29.293 29.700 -1.070 0.000 1.095 258 E HN 0.475 nan 8.360 nan 0.000 0.436 259 W N 1.575 122.791 121.300 -0.141 0.000 4.502 259 W HA 0.179 4.835 4.660 -0.007 0.000 0.167 259 W C -0.143 176.359 176.519 -0.029 0.000 3.423 259 W CA -0.309 57.017 57.345 -0.032 0.000 1.274 259 W CB -0.679 28.761 29.460 -0.033 0.000 2.073 259 W HN 0.041 nan 8.180 nan 0.000 0.398 260 Y N 0.770 120.725 120.300 -0.574 0.000 2.220 260 Y HA 0.191 4.735 4.550 -0.011 0.000 0.347 260 Y C 0.056 175.832 175.900 -0.206 0.000 1.311 260 Y CA 0.050 57.868 58.100 -0.469 0.000 1.593 260 Y CB -0.113 37.924 38.460 -0.706 0.000 1.419 260 Y HN -0.138 nan 8.280 nan 0.000 0.614 261 Y N 0.854 121.315 120.300 0.267 0.000 2.632 261 Y HA 0.111 4.657 4.550 -0.008 0.000 0.336 261 Y C 0.370 176.391 175.900 0.202 0.000 1.237 261 Y CA -0.312 57.967 58.100 0.297 0.000 1.595 261 Y CB -0.265 38.398 38.460 0.338 0.000 1.508 261 Y HN 0.400 nan 8.280 nan 0.000 0.480 262 E N 3.054 123.438 120.200 0.307 0.000 2.259 262 E HA 0.469 4.813 4.350 -0.009 0.000 0.281 262 E C -0.798 175.947 176.600 0.241 0.000 1.027 262 E CA -0.544 56.011 56.400 0.259 0.000 0.838 262 E CB 0.930 30.881 29.700 0.418 0.000 1.066 262 E HN 0.437 nan 8.360 nan 0.000 0.401 263 V N 1.560 121.582 119.914 0.180 0.000 3.158 263 V HA 0.602 4.716 4.120 -0.009 0.000 0.311 263 V C -0.774 175.390 176.094 0.117 0.000 1.181 263 V CA -1.045 61.344 62.300 0.148 0.000 1.054 263 V CB 1.880 33.778 31.823 0.124 0.000 1.085 263 V HN 0.512 nan 8.190 nan 0.000 0.446 264 I N 1.990 122.614 120.570 0.089 0.000 2.406 264 I HA 0.513 4.677 4.170 -0.009 0.000 0.290 264 I C -0.425 175.704 176.117 0.020 0.000 0.999 264 I CA -0.583 60.764 61.300 0.078 0.000 1.124 264 I CB 1.482 39.537 38.000 0.091 0.000 1.289 264 I HN 0.595 nan 8.210 nan 0.000 0.441 265 I N 6.525 127.114 120.570 0.030 0.000 2.315 265 I HA 0.154 4.318 4.170 -0.009 0.000 0.291 265 I C 1.239 177.403 176.117 0.079 0.000 1.006 265 I CA -0.306 60.978 61.300 -0.027 0.000 1.265 265 I CB 1.634 39.593 38.000 -0.069 0.000 1.387 265 I HN 0.486 nan 8.210 nan 0.000 0.475 266 V N 3.050 122.980 119.914 0.026 0.000 3.590 266 V HA 0.366 4.481 4.120 -0.009 0.000 0.265 266 V C 0.616 176.770 176.094 0.100 0.000 1.239 266 V CA 0.262 62.613 62.300 0.085 0.000 1.117 266 V CB -0.248 31.592 31.823 0.029 0.000 0.818 266 V HN 0.898 nan 8.190 nan 0.000 0.451 267 R N -0.370 120.101 120.500 -0.049 0.000 2.739 267 R HA 0.592 4.926 4.340 -0.009 0.000 0.266 267 R C -2.572 173.512 176.300 -0.360 0.000 1.044 267 R CA 0.068 56.063 56.100 -0.176 0.000 0.885 267 R CB 2.372 32.444 30.300 -0.380 0.000 1.260 267 R HN 0.339 nan 8.270 nan 0.000 0.477 268 V N 1.584 121.235 119.914 -0.438 0.000 2.808 268 V HA 0.619 4.733 4.120 -0.009 0.000 0.308 268 V C -1.549 174.465 176.094 -0.134 0.000 1.099 268 V CA -0.344 61.777 62.300 -0.298 0.000 0.920 268 V CB 2.206 33.724 31.823 -0.508 0.000 1.014 268 V HN 0.940 nan 8.190 nan 0.000 0.425 269 E N 5.969 126.146 120.200 -0.037 0.000 2.256 269 E HA 0.643 4.987 4.350 -0.009 0.000 0.267 269 E C -1.295 175.296 176.600 -0.015 0.000 0.892 269 E CA -0.921 55.470 56.400 -0.015 0.000 0.775 269 E CB 2.475 32.195 29.700 0.032 0.000 1.207 269 E HN 0.623 nan 8.360 nan 0.000 0.420 270 I N 2.653 123.222 120.570 -0.003 0.000 2.389 270 I HA 0.201 4.365 4.170 -0.009 0.000 0.288 270 I C -0.133 176.006 176.117 0.038 0.000 0.999 270 I CA -0.829 60.482 61.300 0.018 0.000 1.129 270 I CB 1.068 39.075 38.000 0.011 0.000 1.288 270 I HN 0.571 nan 8.210 nan 0.000 0.444 271 N N 5.012 123.750 118.700 0.064 0.000 2.702 271 N HA -0.222 4.513 4.740 -0.009 0.000 0.255 271 N C 1.240 176.776 175.510 0.043 0.000 0.983 271 N CA 1.384 54.474 53.050 0.066 0.000 0.768 271 N CB -0.703 37.829 38.487 0.075 0.000 0.918 271 N HN 1.132 nan 8.380 nan 0.000 0.540 272 G N -1.427 107.393 108.800 0.033 0.000 2.245 272 G HA2 -0.384 3.570 3.960 -0.009 0.000 0.264 272 G HA3 -0.384 3.570 3.960 -0.009 0.000 0.264 272 G C 0.007 174.913 174.900 0.009 0.000 0.985 272 G CA 0.747 45.861 45.100 0.023 0.000 0.625 272 G HN 0.708 nan 8.290 nan 0.000 0.536 273 Q N 1.487 121.292 119.800 0.008 0.000 2.337 273 Q HA 0.504 4.838 4.340 -0.009 0.000 0.255 273 Q C -0.126 175.866 176.000 -0.014 0.000 0.997 273 Q CA -0.426 55.375 55.803 -0.003 0.000 0.925 273 Q CB 0.852 29.591 28.738 0.001 0.000 1.212 273 Q HN 0.290 nan 8.270 nan 0.000 0.436 274 D N 3.649 124.031 120.400 -0.029 0.000 2.450 274 D HA -0.056 4.579 4.640 -0.009 0.000 0.247 274 D C 0.520 176.815 176.300 -0.009 0.000 1.162 274 D CA 0.295 54.270 54.000 -0.040 0.000 0.879 274 D CB 0.781 41.543 40.800 -0.065 0.000 1.163 274 D HN 0.789 nan 8.370 nan 0.000 0.472 275 L N 3.251 124.485 121.223 0.018 0.000 2.456 275 L HA -0.082 4.253 4.340 -0.009 0.000 0.224 275 L C 1.139 178.042 176.870 0.056 0.000 1.148 275 L CA 0.424 55.295 54.840 0.052 0.000 0.825 275 L CB -0.531 41.595 42.059 0.111 0.000 0.937 275 L HN 0.616 nan 8.230 nan 0.000 0.450 276 K N 0.269 120.698 120.400 0.048 0.000 3.148 276 K HA -0.191 4.124 4.320 -0.009 0.000 0.267 276 K C -0.261 176.334 176.600 -0.009 0.000 0.996 276 K CA 0.643 56.938 56.287 0.012 0.000 0.737 276 K CB -1.426 31.068 32.500 -0.010 0.000 1.308 276 K HN 0.344 nan 8.250 nan 0.000 0.470 277 M N 0.271 119.867 119.600 -0.007 0.000 2.537 277 M HA 0.190 4.664 4.480 -0.009 0.000 0.324 277 M C 0.304 176.443 176.300 -0.269 0.000 1.187 277 M CA -0.935 54.267 55.300 -0.163 0.000 0.993 277 M CB 1.108 33.554 32.600 -0.255 0.000 1.666 277 M HN -0.011 nan 8.290 nan 0.000 0.461 278 D N 1.480 121.732 120.400 -0.247 0.000 2.472 278 D HA -0.023 4.612 4.640 -0.009 0.000 0.248 278 D C 1.078 177.147 176.300 -0.385 0.000 1.174 278 D CA -0.074 53.791 54.000 -0.225 0.000 0.883 278 D CB 0.927 41.632 40.800 -0.159 0.000 1.149 278 D HN 0.847 nan 8.370 nan 0.000 0.488 279 c N 3.747 122.180 118.600 -0.278 0.000 2.430 279 c HA -0.003 4.561 4.570 -0.009 0.000 0.288 279 c C 2.003 175.997 174.090 -0.161 0.000 1.448 279 c CA -0.140 56.025 56.329 -0.274 0.000 1.784 279 c CB -0.647 41.887 42.510 0.040 0.000 1.776 279 c HN 0.592 nan 8.230 nan 0.000 0.547 280 K N 0.982 121.324 120.400 -0.096 0.000 2.209 280 K HA -0.095 4.220 4.320 -0.009 0.000 0.204 280 K C 2.055 178.670 176.600 0.025 0.000 1.048 280 K CA 1.348 57.666 56.287 0.052 0.000 0.940 280 K CB -0.161 32.403 32.500 0.107 0.000 0.729 280 K HN 0.604 nan 8.250 nan 0.000 0.451 281 E N 0.035 120.127 120.200 -0.181 0.000 2.204 281 E HA -0.146 4.199 4.350 -0.009 0.000 0.194 281 E C 1.598 178.184 176.600 -0.023 0.000 0.989 281 E CA 1.017 57.313 56.400 -0.173 0.000 0.824 281 E CB -0.055 29.470 29.700 -0.292 0.000 0.756 281 E HN 0.414 nan 8.360 nan 0.000 0.477 282 Y N 0.849 121.174 120.300 0.040 0.000 2.457 282 Y HA 0.019 4.563 4.550 -0.008 0.000 0.292 282 Y C 1.236 177.156 175.900 0.032 0.000 1.125 282 Y CA 0.456 58.572 58.100 0.025 0.000 1.254 282 Y CB 0.005 38.466 38.460 0.002 0.000 1.012 282 Y HN 0.025 nan 8.280 nan 0.000 0.555 283 N N -1.068 117.744 118.700 0.186 0.000 2.480 283 N HA -0.004 4.730 4.740 -0.009 0.000 0.281 283 N C -1.157 174.406 175.510 0.088 0.000 1.381 283 N CA -0.097 53.039 53.050 0.143 0.000 0.903 283 N CB 0.245 38.838 38.487 0.176 0.000 1.274 283 N HN 0.187 nan 8.380 nan 0.000 0.505 284 Y N 2.753 122.943 120.300 -0.183 0.000 2.417 284 Y HA 0.194 4.739 4.550 -0.009 0.000 0.336 284 Y C 0.672 176.359 175.900 -0.354 0.000 0.961 284 Y CA -1.068 56.702 58.100 -0.551 0.000 1.215 284 Y CB 0.565 38.670 38.460 -0.592 0.000 1.120 284 Y HN 0.018 nan 8.280 nan 0.000 0.499 285 D N 4.414 124.422 120.400 -0.653 0.000 2.349 285 D HA 0.093 4.727 4.640 -0.009 0.000 0.214 285 D C -0.505 175.789 176.300 -0.010 0.000 1.063 285 D CA 0.042 53.764 54.000 -0.464 0.000 0.847 285 D CB 0.282 40.913 40.800 -0.281 0.000 0.933 285 D HN 0.655 nan 8.370 nan 0.000 0.513 286 K N -1.815 118.566 120.400 -0.032 0.000 2.685 286 K HA 0.477 4.791 4.320 -0.009 0.000 0.290 286 K C -1.746 174.855 176.600 0.002 0.000 1.018 286 K CA -0.823 55.507 56.287 0.072 0.000 0.860 286 K CB 1.120 33.690 32.500 0.115 0.000 1.498 286 K HN -0.186 nan 8.250 nan 0.000 0.390 287 S N 1.242 116.968 115.700 0.042 0.000 2.502 287 S HA 0.675 5.139 4.470 -0.009 0.000 0.304 287 S C -0.574 174.032 174.600 0.010 0.000 1.097 287 S CA -0.848 57.360 58.200 0.013 0.000 1.045 287 S CB 0.558 63.786 63.200 0.046 0.000 1.019 287 S HN 0.574 nan 8.310 nan 0.000 0.481 288 I N -0.411 120.141 120.570 -0.030 0.000 2.934 288 I HA 0.789 4.954 4.170 -0.009 0.000 0.306 288 I C -1.318 174.845 176.117 0.077 0.000 1.110 288 I CA -1.223 60.084 61.300 0.013 0.000 1.019 288 I CB 1.886 39.812 38.000 -0.123 0.000 1.227 288 I HN 0.260 nan 8.210 nan 0.000 0.434 289 V N 3.042 123.063 119.914 0.178 0.000 2.370 289 V HA 0.417 4.531 4.120 -0.009 0.000 0.279 289 V C -0.877 175.362 176.094 0.241 0.000 1.029 289 V CA 0.050 62.472 62.300 0.204 0.000 0.870 289 V CB 0.925 32.869 31.823 0.202 0.000 0.984 289 V HN 0.755 nan 8.190 nan 0.000 0.451 290 D N 2.888 123.385 120.400 0.162 0.000 2.358 290 D HA 0.213 4.848 4.640 -0.009 0.000 0.253 290 D C 1.113 177.465 176.300 0.086 0.000 1.288 290 D CA -0.010 54.063 54.000 0.121 0.000 0.950 290 D CB 1.853 42.694 40.800 0.068 0.000 1.197 290 D HN 0.476 nan 8.370 nan 0.000 0.550 291 S N 1.332 117.072 115.700 0.067 0.000 2.442 291 S HA -0.058 4.406 4.470 -0.009 0.000 0.236 291 S C 1.830 176.449 174.600 0.031 0.000 1.007 291 S CA 0.857 59.083 58.200 0.044 0.000 0.965 291 S CB -0.077 63.111 63.200 -0.021 0.000 0.773 291 S HN 0.406 nan 8.310 nan 0.000 0.504 292 G N 0.350 109.146 108.800 -0.006 0.000 3.088 292 G HA2 0.297 4.252 3.960 -0.009 0.000 0.212 292 G HA3 0.297 4.252 3.960 -0.009 0.000 0.212 292 G C 0.064 174.952 174.900 -0.021 0.000 1.173 292 G CA 0.018 45.091 45.100 -0.045 0.000 0.779 292 G HN 0.477 nan 8.290 nan 0.000 0.540 293 T N -0.137 114.424 114.554 0.011 0.000 2.807 293 T HA 0.369 4.714 4.350 -0.009 0.000 0.279 293 T C 1.236 175.957 174.700 0.036 0.000 0.993 293 T CA -0.375 61.732 62.100 0.012 0.000 0.970 293 T CB 1.988 70.857 68.868 0.002 0.000 0.950 293 T HN -0.042 nan 8.240 nan 0.000 0.441 294 T N 2.947 117.519 114.554 0.031 0.000 2.770 294 T HA 0.012 4.357 4.350 -0.009 0.000 0.263 294 T C 1.062 175.785 174.700 0.038 0.000 1.039 294 T CA 0.838 62.965 62.100 0.045 0.000 1.142 294 T CB -0.044 68.843 68.868 0.032 0.000 0.868 294 T HN 0.378 nan 8.240 nan 0.000 0.435 295 N N 1.323 120.029 118.700 0.010 0.000 2.463 295 N HA 0.340 5.074 4.740 -0.009 0.000 0.270 295 N C -0.740 174.765 175.510 -0.009 0.000 1.205 295 N CA -0.735 52.307 53.050 -0.013 0.000 0.974 295 N CB 0.435 38.895 38.487 -0.045 0.000 1.197 295 N HN 0.078 nan 8.380 nan 0.000 0.504 296 L N 1.635 122.844 121.223 -0.024 0.000 2.385 296 L HA 0.225 4.559 4.340 -0.009 0.000 0.281 296 L C -0.158 176.690 176.870 -0.037 0.000 1.106 296 L CA 0.246 55.072 54.840 -0.024 0.000 0.856 296 L CB -0.319 41.719 42.059 -0.035 0.000 1.186 296 L HN 0.350 nan 8.230 nan 0.000 0.453 297 R N 6.150 126.631 120.500 -0.031 0.000 2.393 297 R HA 0.694 5.029 4.340 -0.009 0.000 0.310 297 R C -1.235 175.056 176.300 -0.015 0.000 0.968 297 R CA -0.764 55.310 56.100 -0.044 0.000 0.867 297 R CB 1.423 31.682 30.300 -0.068 0.000 1.124 297 R HN 0.611 nan 8.270 nan 0.000 0.450 298 L N 3.685 124.920 121.223 0.020 0.000 2.381 298 L HA 0.506 4.841 4.340 -0.009 0.000 0.268 298 L C -2.340 174.576 176.870 0.076 0.000 0.997 298 L CA -2.773 52.116 54.840 0.081 0.000 0.818 298 L CB 2.304 44.472 42.059 0.182 0.000 1.310 298 L HN 0.274 nan 8.230 nan 0.000 0.416 299 P HA -0.060 nan 4.420 nan 0.000 0.266 299 P C 0.310 177.698 177.300 0.147 0.000 1.186 299 P CA 0.035 63.190 63.100 0.091 0.000 0.767 299 P CB 0.645 32.437 31.700 0.154 0.000 0.820 300 K N 3.653 124.128 120.400 0.125 0.000 2.077 300 K HA -0.283 4.032 4.320 -0.009 0.000 0.213 300 K C 1.772 178.485 176.600 0.188 0.000 1.051 300 K CA 2.135 58.513 56.287 0.152 0.000 0.929 300 K CB -0.179 32.389 32.500 0.113 0.000 0.715 300 K HN 0.268 nan 8.250 nan 0.000 0.451 301 K N 0.123 120.608 120.400 0.141 0.000 2.097 301 K HA -0.086 4.229 4.320 -0.009 0.000 0.205 301 K C 1.855 178.518 176.600 0.105 0.000 1.050 301 K CA 1.227 57.570 56.287 0.093 0.000 0.938 301 K CB 0.173 32.692 32.500 0.032 0.000 0.718 301 K HN 0.050 nan 8.250 nan 0.000 0.442 302 V N 0.978 120.980 119.914 0.147 0.000 2.379 302 V HA -0.180 3.935 4.120 -0.009 0.000 0.245 302 V C 1.953 178.140 176.094 0.155 0.000 1.044 302 V CA 1.600 64.000 62.300 0.166 0.000 1.036 302 V CB -0.616 31.341 31.823 0.224 0.000 0.664 302 V HN 0.320 nan 8.190 nan 0.000 0.453 303 F N 1.551 121.533 119.950 0.053 0.000 2.065 303 F HA -0.254 4.267 4.527 -0.010 0.000 0.298 303 F C 2.467 178.296 175.800 0.047 0.000 1.112 303 F CA 2.348 60.378 58.000 0.049 0.000 1.212 303 F CB -0.126 38.904 39.000 0.051 0.000 0.975 303 F HN 0.174 nan 8.300 nan 0.000 0.476 304 E N 0.263 120.475 120.200 0.020 0.000 2.118 304 E HA -0.229 4.115 4.350 -0.009 0.000 0.195 304 E C 2.303 178.810 176.600 -0.155 0.000 0.992 304 E CA 1.068 57.403 56.400 -0.108 0.000 0.804 304 E CB -0.427 29.294 29.700 0.034 0.000 0.741 304 E HN 0.552 nan 8.360 nan 0.000 0.458 305 A N 1.308 124.084 122.820 -0.074 0.000 1.930 305 A HA -0.037 4.278 4.320 -0.009 0.000 0.217 305 A C 2.356 179.880 177.584 -0.099 0.000 1.175 305 A CA 1.464 53.463 52.037 -0.063 0.000 0.627 305 A CB -0.518 18.480 19.000 -0.003 0.000 0.815 305 A HN 0.287 nan 8.150 nan 0.000 0.443 306 A N -0.475 122.274 122.820 -0.118 0.000 1.877 306 A HA -0.000 4.314 4.320 -0.009 0.000 0.216 306 A C 2.225 179.700 177.584 -0.182 0.000 1.186 306 A CA 1.779 53.741 52.037 -0.125 0.000 0.620 306 A CB -0.991 17.950 19.000 -0.100 0.000 0.822 306 A HN 0.368 nan 8.150 nan 0.000 0.443 307 V N 0.428 120.133 119.914 -0.349 0.000 2.343 307 V HA -0.286 3.828 4.120 -0.009 0.000 0.247 307 V C 2.545 178.391 176.094 -0.413 0.000 1.051 307 V CA 2.397 64.447 62.300 -0.416 0.000 1.036 307 V CB -0.689 30.758 31.823 -0.627 0.000 0.654 307 V HN 0.677 nan 8.190 nan 0.000 0.451 308 K N -0.011 120.200 120.400 -0.316 0.000 2.020 308 K HA -0.269 4.046 4.320 -0.009 0.000 0.212 308 K C 2.500 178.987 176.600 -0.188 0.000 1.050 308 K CA 2.135 58.275 56.287 -0.245 0.000 0.929 308 K CB -0.405 31.998 32.500 -0.161 0.000 0.714 308 K HN 0.423 nan 8.250 nan 0.000 0.443 309 S N 0.303 115.925 115.700 -0.131 0.000 2.382 309 S HA -0.084 4.380 4.470 -0.009 0.000 0.228 309 S C 1.927 176.505 174.600 -0.037 0.000 1.027 309 S CA 1.131 59.290 58.200 -0.069 0.000 0.991 309 S CB -0.218 62.958 63.200 -0.040 0.000 0.823 309 S HN 0.359 nan 8.310 nan 0.000 0.469 310 I N 0.816 121.361 120.570 -0.042 0.000 2.353 310 I HA -0.107 4.058 4.170 -0.009 0.000 0.248 310 I C 2.568 178.718 176.117 0.056 0.000 1.119 310 I CA 0.959 62.316 61.300 0.095 0.000 1.417 310 I CB -0.235 37.902 38.000 0.228 0.000 1.078 310 I HN 0.238 nan 8.210 nan 0.000 0.421 311 K N 1.049 121.286 120.400 -0.271 0.000 2.026 311 K HA -0.166 4.149 4.320 -0.009 0.000 0.208 311 K C 2.313 178.874 176.600 -0.063 0.000 1.048 311 K CA 1.614 57.714 56.287 -0.311 0.000 0.929 311 K CB -0.278 31.880 32.500 -0.570 0.000 0.713 311 K HN 0.300 nan 8.250 nan 0.000 0.439 312 A N 1.522 124.294 122.820 -0.079 0.000 1.858 312 A HA -0.162 4.152 4.320 -0.009 0.000 0.216 312 A C 2.389 179.972 177.584 -0.002 0.000 1.190 312 A CA 2.025 54.038 52.037 -0.039 0.000 0.617 312 A CB -0.841 18.132 19.000 -0.045 0.000 0.827 312 A HN 0.358 nan 8.150 nan 0.000 0.443 313 A N 0.110 122.945 122.820 0.025 0.000 1.940 313 A HA -0.076 4.239 4.320 -0.009 0.000 0.219 313 A C 2.206 179.798 177.584 0.014 0.000 1.176 313 A CA 2.190 54.251 52.037 0.040 0.000 0.631 313 A CB -0.825 18.228 19.000 0.088 0.000 0.814 313 A HN 1.126 nan 8.150 nan 0.000 0.446 314 S N 0.030 115.752 115.700 0.036 0.000 2.622 314 S HA 0.123 4.587 4.470 -0.009 0.000 0.236 314 S C 1.452 176.057 174.600 0.007 0.000 0.956 314 S CA 0.640 58.809 58.200 -0.052 0.000 0.971 314 S CB -0.486 62.646 63.200 -0.112 0.000 0.782 314 S HN 0.778 nan 8.310 nan 0.000 0.468 315 S N 2.294 117.994 115.700 0.001 0.000 2.372 315 S HA -0.190 4.274 4.470 -0.009 0.000 0.227 315 S C 1.546 176.113 174.600 -0.056 0.000 1.044 315 S CA 1.627 59.818 58.200 -0.015 0.000 1.050 315 S CB -2.098 61.088 63.200 -0.024 0.000 0.901 315 S HN 0.833 nan 8.310 nan 0.000 0.447 316 T N 0.385 114.899 114.554 -0.066 0.000 4.597 316 T HA 0.415 4.760 4.350 -0.009 0.000 0.214 316 T C -0.180 174.451 174.700 -0.115 0.000 0.868 316 T CA 0.334 62.386 62.100 -0.079 0.000 1.157 316 T CB -1.138 67.690 68.868 -0.066 0.000 1.378 316 T HN 0.659 nan 8.240 nan 0.000 1.011 317 E N 0.718 120.817 120.200 -0.168 0.000 4.938 317 E HA 0.021 4.365 4.350 -0.009 0.000 0.359 317 E C -1.426 174.852 176.600 -0.536 0.000 1.114 317 E CA -0.378 55.827 56.400 -0.324 0.000 0.737 317 E CB -0.079 29.463 29.700 -0.263 0.000 1.058 317 E HN 0.340 nan 8.360 nan 0.000 0.643 318 K N 3.593 123.689 120.400 -0.507 0.000 2.138 318 K HA 0.657 4.972 4.320 -0.009 0.000 0.263 318 K C -0.397 175.852 176.600 -0.584 0.000 0.965 318 K CA -0.376 55.688 56.287 -0.371 0.000 0.868 318 K CB 0.499 32.922 32.500 -0.128 0.000 1.083 318 K HN 0.277 nan 8.250 nan 0.000 0.443 319 F N 0.938 120.983 119.950 0.159 0.000 2.598 319 F HA 0.450 4.972 4.527 -0.008 0.000 0.327 319 F C -1.831 174.062 175.800 0.155 0.000 1.057 319 F CA -2.301 55.706 58.000 0.012 0.000 0.957 319 F CB 1.002 39.832 39.000 -0.284 0.000 1.278 319 F HN 0.303 nan 8.300 nan 0.000 0.484 320 P HA 0.195 nan 4.420 nan 0.000 0.274 320 P C -0.487 177.034 177.300 0.368 0.000 1.231 320 P CA -0.175 63.071 63.100 0.243 0.000 0.790 320 P CB 0.736 32.523 31.700 0.144 0.000 0.951 321 D N 0.953 121.557 120.400 0.341 0.000 2.178 321 D HA -0.103 4.531 4.640 -0.009 0.000 0.201 321 D C 2.132 178.621 176.300 0.315 0.000 0.980 321 D CA 1.494 55.732 54.000 0.397 0.000 0.842 321 D CB -0.635 40.316 40.800 0.252 0.000 0.948 321 D HN 0.539 nan 8.370 nan 0.000 0.472 322 G N 0.198 109.131 108.800 0.222 0.000 2.462 322 G HA2 -0.299 3.656 3.960 -0.009 0.000 0.220 322 G HA3 -0.299 3.656 3.960 -0.009 0.000 0.220 322 G C 1.326 176.325 174.900 0.166 0.000 1.121 322 G CA 0.426 45.627 45.100 0.170 0.000 0.758 322 G HN 0.296 nan 8.290 nan 0.000 0.559 323 F N 0.250 120.191 119.950 -0.016 0.000 2.113 323 F HA 0.045 4.565 4.527 -0.011 0.000 0.297 323 F C 2.228 177.917 175.800 -0.184 0.000 1.103 323 F CA 0.974 58.866 58.000 -0.181 0.000 1.248 323 F CB -0.369 38.378 39.000 -0.421 0.000 0.999 323 F HN 0.205 nan 8.300 nan 0.000 0.475 324 W N 0.617 121.794 121.300 -0.205 0.000 2.465 324 W HA -0.017 4.638 4.660 -0.008 0.000 0.268 324 W C 1.744 178.296 176.519 0.054 0.000 1.242 324 W CA 0.465 57.587 57.345 -0.372 0.000 1.248 324 W CB -0.426 28.935 29.460 -0.165 0.000 1.118 324 W HN -0.002 nan 8.180 nan 0.000 0.587 325 L N 0.393 121.782 121.223 0.275 0.000 2.591 325 L HA 0.259 4.593 4.340 -0.009 0.000 0.228 325 L C 1.858 178.832 176.870 0.174 0.000 1.133 325 L CA 0.600 55.595 54.840 0.258 0.000 0.880 325 L CB -0.871 41.303 42.059 0.192 0.000 1.033 325 L HN 0.239 nan 8.230 nan 0.000 0.450 326 G N 0.175 109.059 108.800 0.140 0.000 2.155 326 G HA2 -0.302 3.652 3.960 -0.009 0.000 0.257 326 G HA3 -0.302 3.652 3.960 -0.009 0.000 0.257 326 G C 0.668 175.610 174.900 0.070 0.000 0.983 326 G CA 0.819 45.975 45.100 0.092 0.000 0.676 326 G HN 0.492 nan 8.290 nan 0.000 0.528 327 E N -0.426 119.822 120.200 0.080 0.000 2.045 327 E HA 0.106 4.450 4.350 -0.009 0.000 0.195 327 E C 1.336 177.986 176.600 0.083 0.000 0.953 327 E CA 0.181 56.627 56.400 0.075 0.000 0.859 327 E CB -0.033 29.715 29.700 0.079 0.000 0.854 327 E HN 0.574 nan 8.360 nan 0.000 0.471 328 Q N 1.466 121.328 119.800 0.104 0.000 2.421 328 Q HA 0.160 4.494 4.340 -0.009 0.000 0.255 328 Q C -0.909 175.182 176.000 0.152 0.000 1.013 328 Q CA -0.518 55.349 55.803 0.107 0.000 0.895 328 Q CB 0.489 29.291 28.738 0.108 0.000 1.271 328 Q HN 0.067 nan 8.270 nan 0.000 0.460 329 L N 1.067 122.348 121.223 0.096 0.000 2.352 329 L HA 0.760 5.095 4.340 -0.009 0.000 0.269 329 L C -0.664 176.192 176.870 -0.023 0.000 1.034 329 L CA -0.841 54.056 54.840 0.096 0.000 0.806 329 L CB 1.107 43.191 42.059 0.040 0.000 1.244 329 L HN 0.362 nan 8.230 nan 0.000 0.447 330 V N 1.049 120.901 119.914 -0.103 0.000 2.555 330 V HA 0.733 4.848 4.120 -0.009 0.000 0.302 330 V C -0.871 175.029 176.094 -0.323 0.000 1.038 330 V CA -0.205 61.868 62.300 -0.378 0.000 0.887 330 V CB 1.471 32.788 31.823 -0.843 0.000 0.991 330 V HN 1.067 nan 8.190 nan 0.000 0.434 331 c N 6.439 124.751 118.600 -0.481 0.000 2.563 331 c HA 0.721 5.285 4.570 -0.009 0.000 0.314 331 c C -0.254 173.545 174.090 -0.485 0.000 1.199 331 c CA -0.992 55.145 56.329 -0.320 0.000 1.564 331 c CB 1.110 43.502 42.510 -0.197 0.000 2.173 331 c HN 0.971 nan 8.230 nan 0.000 0.485 332 W N 0.146 121.436 121.300 -0.018 0.000 3.583 332 W HA 0.527 5.180 4.660 -0.012 0.000 0.376 332 W C -0.529 175.975 176.519 -0.025 0.000 1.282 332 W CA -0.514 56.824 57.345 -0.012 0.000 0.959 332 W CB 0.605 30.064 29.460 -0.001 0.000 1.968 332 W HN 0.424 nan 8.180 nan 0.000 0.640 333 Q N -0.005 119.949 119.800 0.257 0.000 2.285 333 Q HA 0.418 4.752 4.340 -0.009 0.000 0.269 333 Q C -0.652 175.414 176.000 0.110 0.000 1.030 333 Q CA -0.467 55.413 55.803 0.128 0.000 0.788 333 Q CB 2.344 31.128 28.738 0.076 0.000 1.266 333 Q HN 0.553 nan 8.270 nan 0.000 0.438 334 A N 1.812 124.684 122.820 0.087 0.000 1.867 334 A HA -0.091 4.223 4.320 -0.009 0.000 0.248 334 A C 0.994 178.627 177.584 0.081 0.000 1.313 334 A CA 1.105 53.186 52.037 0.074 0.000 0.732 334 A CB -1.928 17.103 19.000 0.051 0.000 1.196 334 A HN 1.558 nan 8.150 nan 0.000 0.275 335 G N 1.349 110.212 108.800 0.105 0.000 2.283 335 G HA2 -0.134 3.821 3.960 -0.009 0.000 0.280 335 G HA3 -0.134 3.821 3.960 -0.009 0.000 0.280 335 G C 1.069 175.997 174.900 0.047 0.000 1.029 335 G CA 1.546 46.707 45.100 0.102 0.000 0.840 335 G HN 2.551 nan 8.290 nan 0.000 0.505 336 T N -3.357 111.209 114.554 0.019 0.000 3.040 336 T HA 0.291 4.635 4.350 -0.009 0.000 0.250 336 T C 1.118 175.632 174.700 -0.310 0.000 1.058 336 T CA 0.768 62.838 62.100 -0.050 0.000 0.988 336 T CB 0.341 69.243 68.868 0.056 0.000 0.993 336 T HN 0.380 nan 8.240 nan 0.000 0.519 337 T N 5.809 120.087 114.554 -0.460 0.000 2.822 337 T HA 0.140 4.485 4.350 -0.009 0.000 0.288 337 T C -2.130 171.931 174.700 -1.064 0.000 0.991 337 T CA -0.503 60.888 62.100 -1.181 0.000 1.176 337 T CB 0.543 68.638 68.868 -1.288 0.000 0.951 337 T HN 0.261 nan 8.240 nan 0.000 0.526 338 P HA 0.135 nan 4.420 nan 0.000 0.225 338 P C 0.193 177.312 177.300 -0.303 0.000 1.813 338 P CA -0.418 62.376 63.100 -0.511 0.000 1.013 338 P CB -0.238 31.238 31.700 -0.373 0.000 1.961 339 W N 1.210 122.418 121.300 -0.154 0.000 2.331 339 W HA -0.186 4.468 4.660 -0.010 0.000 0.291 339 W C 1.841 178.394 176.519 0.058 0.000 1.214 339 W CA 0.618 57.944 57.345 -0.031 0.000 1.228 339 W CB -1.193 28.203 29.460 -0.107 0.000 1.135 339 W HN 0.192 nan 8.180 nan 0.000 0.537 340 N N 0.423 119.222 118.700 0.165 0.000 2.443 340 N HA -0.114 4.621 4.740 -0.009 0.000 0.184 340 N C 1.430 176.965 175.510 0.042 0.000 1.037 340 N CA 1.248 54.340 53.050 0.070 0.000 0.896 340 N CB -0.612 37.837 38.487 -0.063 0.000 0.959 340 N HN 0.281 nan 8.380 nan 0.000 0.442 341 I N -0.402 120.157 120.570 -0.019 0.000 2.546 341 I HA -0.093 4.071 4.170 -0.009 0.000 0.255 341 I C -0.010 176.001 176.117 -0.177 0.000 1.163 341 I CA 0.497 61.698 61.300 -0.165 0.000 1.457 341 I CB -0.166 37.632 38.000 -0.336 0.000 1.092 341 I HN -0.120 nan 8.210 nan 0.000 0.434 342 F N 2.945 122.995 119.950 0.166 0.000 2.404 342 F HA 0.344 4.867 4.527 -0.006 0.000 0.345 342 F C -1.872 174.083 175.800 0.257 0.000 1.110 342 F CA -2.824 55.334 58.000 0.265 0.000 1.130 342 F CB 0.205 39.380 39.000 0.291 0.000 1.129 342 F HN -0.204 nan 8.300 nan 0.000 0.500 343 P HA 0.169 nan 4.420 nan 0.000 0.274 343 P C -0.629 176.893 177.300 0.370 0.000 1.237 343 P CA -0.265 63.023 63.100 0.313 0.000 0.793 343 P CB 1.594 33.436 31.700 0.236 0.000 0.977 344 V N -0.181 119.883 119.914 0.249 0.000 2.904 344 V HA 0.484 4.598 4.120 -0.009 0.000 0.305 344 V C 0.044 176.241 176.094 0.172 0.000 1.067 344 V CA -0.559 61.881 62.300 0.233 0.000 1.044 344 V CB 0.372 32.280 31.823 0.142 0.000 1.050 344 V HN 0.301 nan 8.190 nan 0.000 0.475 345 I N 2.576 123.235 120.570 0.148 0.000 2.418 345 I HA 0.416 4.581 4.170 -0.009 0.000 0.287 345 I C -0.046 176.060 176.117 -0.019 0.000 1.008 345 I CA -0.123 61.200 61.300 0.039 0.000 1.104 345 I CB 1.923 39.918 38.000 -0.008 0.000 1.264 345 I HN 0.666 nan 8.210 nan 0.000 0.438 346 S N 6.652 122.306 115.700 -0.077 0.000 2.433 346 S HA 0.552 5.017 4.470 -0.009 0.000 0.310 346 S C -0.569 173.885 174.600 -0.243 0.000 1.097 346 S CA -0.486 57.594 58.200 -0.200 0.000 1.103 346 S CB 0.969 64.020 63.200 -0.247 0.000 0.992 346 S HN 0.229 nan 8.310 nan 0.000 0.469 347 L N 4.283 125.292 121.223 -0.356 0.000 2.265 347 L HA 0.451 4.785 4.340 -0.009 0.000 0.289 347 L C -0.988 175.563 176.870 -0.531 0.000 1.033 347 L CA -0.422 54.196 54.840 -0.370 0.000 0.814 347 L CB 0.157 41.996 42.059 -0.367 0.000 1.203 347 L HN 0.566 nan 8.230 nan 0.000 0.423 348 Y N 4.500 124.516 120.300 -0.473 0.000 2.327 348 Y HA 0.516 5.061 4.550 -0.008 0.000 0.336 348 Y C 0.073 175.666 175.900 -0.513 0.000 1.035 348 Y CA -0.349 57.447 58.100 -0.507 0.000 1.165 348 Y CB 0.807 39.035 38.460 -0.386 0.000 1.181 348 Y HN 0.354 nan 8.280 nan 0.000 0.494 349 L N 4.332 125.166 121.223 -0.649 0.000 2.331 349 L HA 0.485 4.819 4.340 -0.009 0.000 0.275 349 L C 0.170 176.847 176.870 -0.322 0.000 1.022 349 L CA -1.081 53.435 54.840 -0.540 0.000 0.812 349 L CB 1.540 43.129 42.059 -0.785 0.000 1.257 349 L HN 0.622 nan 8.230 nan 0.000 0.435 350 M N 1.602 121.149 119.600 -0.087 0.000 2.248 350 M HA 0.173 4.647 4.480 -0.009 0.000 0.343 350 M C 0.509 176.903 176.300 0.156 0.000 1.243 350 M CA 0.437 55.764 55.300 0.045 0.000 1.025 350 M CB 0.603 33.247 32.600 0.074 0.000 1.759 350 M HN 0.739 nan 8.290 nan 0.000 0.452 351 G N 3.361 112.297 108.800 0.225 0.000 2.543 351 G HA2 0.219 4.174 3.960 -0.009 0.000 0.290 351 G HA3 0.219 4.174 3.960 -0.009 0.000 0.290 351 G C -0.028 175.028 174.900 0.260 0.000 1.310 351 G CA -0.473 44.842 45.100 0.357 0.000 1.025 351 G HN 0.909 nan 8.290 nan 0.000 0.502 352 E N -1.613 118.740 120.200 0.254 0.000 2.427 352 E HA 0.017 4.361 4.350 -0.009 0.000 0.196 352 E C 0.149 176.824 176.600 0.126 0.000 1.028 352 E CA 0.243 56.741 56.400 0.164 0.000 0.864 352 E CB 0.294 30.070 29.700 0.127 0.000 0.813 352 E HN 0.094 nan 8.360 nan 0.000 0.514 353 V N 1.620 121.620 119.914 0.145 0.000 2.384 353 V HA 0.050 4.164 4.120 -0.009 0.000 0.287 353 V C 1.103 177.261 176.094 0.107 0.000 1.020 353 V CA -0.506 61.861 62.300 0.111 0.000 0.850 353 V CB 1.342 33.231 31.823 0.109 0.000 0.987 353 V HN 0.117 nan 8.190 nan 0.000 0.436 354 T N 4.264 118.867 114.554 0.082 0.000 2.012 354 T HA -0.317 4.027 4.350 -0.009 0.000 0.167 354 T C 1.218 175.965 174.700 0.077 0.000 1.831 354 T CA 2.744 64.887 62.100 0.071 0.000 1.030 354 T CB -0.512 68.388 68.868 0.053 0.000 0.838 354 T HN 0.993 nan 8.240 nan 0.000 0.397 355 N N 2.572 121.313 118.700 0.068 0.000 2.542 355 N HA 0.099 4.833 4.740 -0.009 0.000 0.234 355 N C -0.166 175.395 175.510 0.085 0.000 1.257 355 N CA 0.021 53.110 53.050 0.065 0.000 0.883 355 N CB -0.332 38.185 38.487 0.049 0.000 1.197 355 N HN 0.716 nan 8.380 nan 0.000 0.488 356 Q N 0.131 119.999 119.800 0.113 0.000 2.323 356 Q HA 0.532 4.866 4.340 -0.009 0.000 0.271 356 Q C -1.271 174.841 176.000 0.188 0.000 1.048 356 Q CA -0.685 55.209 55.803 0.150 0.000 0.792 356 Q CB 1.530 30.369 28.738 0.168 0.000 1.280 356 Q HN 0.340 nan 8.270 nan 0.000 0.441 357 S N 2.430 118.254 115.700 0.207 0.000 2.732 357 S HA 0.892 5.356 4.470 -0.009 0.000 0.293 357 S C -0.977 173.771 174.600 0.247 0.000 1.159 357 S CA -0.730 57.591 58.200 0.201 0.000 0.847 357 S CB 1.118 64.389 63.200 0.118 0.000 1.169 357 S HN 0.710 nan 8.310 nan 0.000 0.501 358 F N -1.159 118.775 119.950 -0.027 0.000 2.643 358 F HA 0.852 5.373 4.527 -0.011 0.000 0.314 358 F C -0.704 174.866 175.800 -0.383 0.000 1.096 358 F CA -1.247 56.601 58.000 -0.253 0.000 0.953 358 F CB 1.429 40.055 39.000 -0.623 0.000 1.345 358 F HN 0.940 nan 8.300 nan 0.000 0.468 359 R N 2.871 123.065 120.500 -0.511 0.000 2.711 359 R HA 0.826 5.161 4.340 -0.009 0.000 0.284 359 R C -1.205 174.765 176.300 -0.551 0.000 0.968 359 R CA -0.902 54.649 56.100 -0.916 0.000 0.924 359 R CB 2.387 31.747 30.300 -1.567 0.000 1.162 359 R HN 1.004 nan 8.270 nan 0.000 0.465 360 I N -0.584 119.603 120.570 -0.638 0.000 2.404 360 I HA 0.455 4.619 4.170 -0.009 0.000 0.293 360 I C -1.111 174.829 176.117 -0.295 0.000 0.992 360 I CA -0.666 60.311 61.300 -0.538 0.000 1.149 360 I CB 2.391 39.795 38.000 -0.994 0.000 1.315 360 I HN 0.504 nan 8.210 nan 0.000 0.446 361 T N 8.042 122.578 114.554 -0.029 0.000 2.770 361 T HA 0.563 4.907 4.350 -0.009 0.000 0.283 361 T C -0.078 174.735 174.700 0.188 0.000 0.988 361 T CA -0.409 61.705 62.100 0.022 0.000 0.957 361 T CB 1.155 70.007 68.868 -0.026 0.000 0.930 361 T HN 0.650 nan 8.240 nan 0.000 0.443 362 I N 1.554 122.223 120.570 0.165 0.000 2.607 362 I HA 0.697 4.862 4.170 -0.009 0.000 0.305 362 I C -0.846 175.366 176.117 0.159 0.000 0.995 362 I CA -1.198 60.203 61.300 0.168 0.000 1.148 362 I CB 1.155 39.288 38.000 0.221 0.000 1.323 362 I HN 0.422 nan 8.210 nan 0.000 0.461 363 L N 4.315 125.579 121.223 0.068 0.000 2.400 363 L HA 0.488 4.823 4.340 -0.009 0.000 0.264 363 L C -1.657 175.103 176.870 -0.184 0.000 1.061 363 L CA -1.735 53.111 54.840 0.011 0.000 0.799 363 L CB 0.901 42.921 42.059 -0.065 0.000 1.240 363 L HN 0.400 nan 8.230 nan 0.000 0.461 364 P HA -0.144 nan 4.420 nan 0.000 0.221 364 P C 0.961 177.937 177.300 -0.540 0.000 1.145 364 P CA 0.970 63.583 63.100 -0.811 0.000 0.795 364 P CB 0.221 31.859 31.700 -0.104 0.000 0.775 365 Q N -0.801 118.676 119.800 -0.538 0.000 2.224 365 Q HA -0.137 4.198 4.340 -0.009 0.000 0.203 365 Q C 2.155 177.975 176.000 -0.299 0.000 0.970 365 Q CA 1.380 56.781 55.803 -0.670 0.000 0.865 365 Q CB -0.522 27.736 28.738 -0.800 0.000 0.922 365 Q HN 0.426 nan 8.270 nan 0.000 0.445 366 Q N -1.271 118.392 119.800 -0.229 0.000 2.204 366 Q HA -0.069 4.265 4.340 -0.009 0.000 0.198 366 Q C 1.064 177.067 176.000 0.005 0.000 0.946 366 Q CA 1.052 56.813 55.803 -0.071 0.000 0.859 366 Q CB 0.171 28.906 28.738 -0.005 0.000 0.946 366 Q HN 0.666 nan 8.270 nan 0.000 0.474 367 Y N -1.607 118.691 120.300 -0.004 0.000 2.457 367 Y HA 0.396 4.941 4.550 -0.008 0.000 0.263 367 Y C 0.004 175.881 175.900 -0.038 0.000 1.164 367 Y CA -0.348 57.723 58.100 -0.048 0.000 1.274 367 Y CB 0.077 38.488 38.460 -0.081 0.000 1.097 367 Y HN -0.183 nan 8.280 nan 0.000 0.523 368 L N 4.598 125.767 121.223 -0.089 0.000 2.301 368 L HA 0.466 4.800 4.340 -0.009 0.000 0.278 368 L C -0.255 176.722 176.870 0.179 0.000 1.022 368 L CA -0.877 53.983 54.840 0.033 0.000 0.854 368 L CB 0.937 42.870 42.059 -0.209 0.000 1.226 368 L HN 0.210 nan 8.230 nan 0.000 0.429 369 R N 3.388 124.022 120.500 0.223 0.000 2.428 369 R HA 0.646 4.980 4.340 -0.009 0.000 0.294 369 R C -2.688 173.789 176.300 0.296 0.000 1.000 369 R CA -1.637 54.603 56.100 0.233 0.000 0.960 369 R CB 0.942 31.319 30.300 0.128 0.000 1.076 369 R HN 0.158 nan 8.270 nan 0.000 0.475 382 Y N 0.552 120.893 120.300 0.067 0.000 2.570 382 Y HA 0.727 5.270 4.550 -0.012 0.000 0.345 382 Y C 0.169 176.152 175.900 0.139 0.000 1.014 382 Y CA -0.940 57.223 58.100 0.105 0.000 1.063 382 Y CB 1.341 39.874 38.460 0.120 0.000 1.272 382 Y HN 0.422 nan 8.280 nan 0.000 0.477 383 K N 1.082 121.669 120.400 0.313 0.000 2.259 383 K HA 0.348 4.662 4.320 -0.009 0.000 0.249 383 K C -1.532 175.205 176.600 0.228 0.000 0.942 383 K CA -0.998 55.440 56.287 0.251 0.000 0.816 383 K CB 1.959 34.543 32.500 0.140 0.000 1.155 383 K HN 0.507 nan 8.250 nan 0.000 0.428 384 F N 2.219 122.076 119.950 -0.154 0.000 2.487 384 F HA 0.101 4.622 4.527 -0.009 0.000 0.364 384 F C 0.634 176.403 175.800 -0.051 0.000 1.126 384 F CA -0.564 57.270 58.000 -0.278 0.000 1.135 384 F CB 0.217 38.731 39.000 -0.809 0.000 1.127 384 F HN 0.640 nan 8.300 nan 0.000 0.559 385 A N 7.703 130.387 122.820 -0.227 0.000 2.412 385 A HA 0.329 4.644 4.320 -0.009 0.000 0.253 385 A C 0.314 177.705 177.584 -0.322 0.000 1.334 385 A CA -0.124 51.806 52.037 -0.179 0.000 0.929 385 A CB -1.153 17.832 19.000 -0.026 0.000 0.983 385 A HN 0.593 nan 8.150 nan 0.000 0.508 386 I N 1.132 121.261 120.570 -0.734 0.000 2.406 386 I HA 0.407 4.571 4.170 -0.009 0.000 0.290 386 I C -0.008 176.051 176.117 -0.096 0.000 0.999 386 I CA -0.348 60.665 61.300 -0.479 0.000 1.124 386 I CB 2.106 39.712 38.000 -0.656 0.000 1.289 386 I HN 0.296 nan 8.210 nan 0.000 0.441 387 S N 4.290 119.970 115.700 -0.033 0.000 2.651 387 S HA 0.459 4.923 4.470 -0.009 0.000 0.279 387 S C -0.974 173.303 174.600 -0.539 0.000 1.148 387 S CA -0.927 57.122 58.200 -0.251 0.000 0.837 387 S CB 2.100 65.197 63.200 -0.172 0.000 1.138 387 S HN 0.645 nan 8.310 nan 0.000 0.478 388 Q N 0.408 119.677 119.800 -0.886 0.000 2.259 388 Q HA 0.594 4.929 4.340 -0.009 0.000 0.246 388 Q C -0.764 175.065 176.000 -0.286 0.000 0.920 388 Q CA -0.314 55.080 55.803 -0.681 0.000 0.895 388 Q CB 1.201 29.510 28.738 -0.715 0.000 1.220 388 Q HN 0.768 nan 8.270 nan 0.000 0.439 389 S N 1.312 116.912 115.700 -0.167 0.000 2.542 389 S HA 0.433 4.898 4.470 -0.009 0.000 0.293 389 S C -0.462 174.076 174.600 -0.102 0.000 1.089 389 S CA -0.608 57.521 58.200 -0.119 0.000 0.961 389 S CB 1.815 64.954 63.200 -0.103 0.000 1.062 389 S HN 0.637 nan 8.310 nan 0.000 0.483 390 S N 1.609 117.245 115.700 -0.106 0.000 2.559 390 S HA 0.117 4.581 4.470 -0.009 0.000 0.226 390 S C 0.858 175.359 174.600 -0.166 0.000 1.000 390 S CA 0.265 58.395 58.200 -0.116 0.000 0.948 390 S CB 0.494 63.650 63.200 -0.073 0.000 0.870 390 S HN 0.903 nan 8.310 nan 0.000 0.497 391 T N -0.527 113.930 114.554 -0.162 0.000 3.266 391 T HA 0.598 4.943 4.350 -0.009 0.000 0.278 391 T C 0.732 175.303 174.700 -0.215 0.000 1.010 391 T CA 0.043 62.034 62.100 -0.183 0.000 0.909 391 T CB 0.282 69.060 68.868 -0.151 0.000 1.122 391 T HN 0.492 nan 8.240 nan 0.000 0.536 392 G N 1.083 109.748 108.800 -0.224 0.000 2.631 392 G HA2 -0.049 3.906 3.960 -0.009 0.000 0.504 392 G HA3 -0.049 3.906 3.960 -0.009 0.000 0.504 392 G C -0.448 174.386 174.900 -0.110 0.000 1.306 392 G CA -0.678 44.313 45.100 -0.181 0.000 0.897 392 G HN 0.475 nan 8.290 nan 0.000 0.520 393 T N 0.106 114.624 114.554 -0.061 0.000 2.884 393 T HA 0.477 4.821 4.350 -0.009 0.000 0.298 393 T C 0.410 175.075 174.700 -0.058 0.000 0.998 393 T CA 0.210 62.290 62.100 -0.034 0.000 1.124 393 T CB 1.268 70.138 68.868 0.003 0.000 0.931 393 T HN 1.146 nan 8.240 nan 0.000 0.531 394 V N 5.237 125.121 119.914 -0.049 0.000 2.376 394 V HA 0.299 4.414 4.120 -0.009 0.000 0.287 394 V C 0.071 176.160 176.094 -0.008 0.000 1.015 394 V CA -0.694 61.581 62.300 -0.042 0.000 0.834 394 V CB 1.207 32.996 31.823 -0.056 0.000 1.001 394 V HN 0.902 nan 8.190 nan 0.000 0.428 395 M N 4.659 124.269 119.600 0.017 0.000 2.557 395 M HA 0.378 4.852 4.480 -0.009 0.000 0.328 395 M C 0.943 177.291 176.300 0.080 0.000 1.423 395 M CA 0.237 55.565 55.300 0.046 0.000 1.418 395 M CB 0.329 32.965 32.600 0.060 0.000 1.381 395 M HN 0.772 nan 8.290 nan 0.000 0.467 396 G N 0.938 109.778 108.800 0.066 0.000 2.531 396 G HA2 0.570 4.524 3.960 -0.009 0.000 0.281 396 G HA3 0.570 4.524 3.960 -0.009 0.000 0.281 396 G C 0.842 175.806 174.900 0.107 0.000 1.382 396 G CA -0.084 45.062 45.100 0.077 0.000 1.045 396 G HN 0.679 nan 8.290 nan 0.000 0.533 397 A N -0.946 121.943 122.820 0.116 0.000 1.896 397 A HA -0.143 4.171 4.320 -0.009 0.000 0.220 397 A C 2.647 180.321 177.584 0.150 0.000 1.206 397 A CA 3.681 55.812 52.037 0.158 0.000 0.647 397 A CB -1.288 17.845 19.000 0.221 0.000 0.828 397 A HN 1.409 nan 8.150 nan 0.000 0.455 398 V N -2.044 117.943 119.914 0.123 0.000 2.568 398 V HA -0.216 3.898 4.120 -0.009 0.000 0.253 398 V C 2.082 178.252 176.094 0.126 0.000 1.072 398 V CA 1.866 64.232 62.300 0.111 0.000 1.084 398 V CB -0.989 30.887 31.823 0.088 0.000 0.676 398 V HN 0.448 nan 8.190 nan 0.000 0.469 399 I N -0.126 120.534 120.570 0.150 0.000 2.400 399 I HA -0.023 4.141 4.170 -0.009 0.000 0.248 399 I C 2.611 178.931 176.117 0.338 0.000 1.109 399 I CA 1.555 62.986 61.300 0.218 0.000 1.425 399 I CB -1.038 37.059 38.000 0.161 0.000 1.094 399 I HN 0.320 nan 8.210 nan 0.000 0.425 400 M N 0.172 119.931 119.600 0.265 0.000 2.296 400 M HA -0.153 4.321 4.480 -0.009 0.000 0.265 400 M C 1.899 178.320 176.300 0.202 0.000 1.064 400 M CA 1.345 56.812 55.300 0.278 0.000 1.109 400 M CB -0.507 32.188 32.600 0.159 0.000 1.396 400 M HN 0.202 nan 8.290 nan 0.000 0.430 401 E N 0.363 120.633 120.200 0.117 0.000 2.265 401 E HA -0.122 4.222 4.350 -0.009 0.000 0.196 401 E C 2.065 178.627 176.600 -0.063 0.000 0.996 401 E CA 0.896 57.321 56.400 0.042 0.000 0.832 401 E CB -0.231 29.512 29.700 0.073 0.000 0.756 401 E HN 0.639 nan 8.360 nan 0.000 0.491 402 G N -0.051 108.594 108.800 -0.257 0.000 2.572 402 G HA2 -0.023 3.932 3.960 -0.009 0.000 0.216 402 G HA3 -0.023 3.932 3.960 -0.009 0.000 0.216 402 G C 0.246 174.599 174.900 -0.911 0.000 1.133 402 G CA 0.259 44.879 45.100 -0.801 0.000 0.791 402 G HN 0.027 nan 8.290 nan 0.000 0.538 403 F N -2.985 117.017 119.950 0.086 0.000 2.650 403 F HA 0.514 5.036 4.527 -0.007 0.000 0.320 403 F C -1.017 174.849 175.800 0.111 0.000 1.091 403 F CA -1.816 56.242 58.000 0.096 0.000 0.962 403 F CB 1.282 40.372 39.000 0.150 0.000 1.363 403 F HN -0.141 nan 8.300 nan 0.000 0.482 404 Y N 1.958 122.338 120.300 0.134 0.000 2.353 404 Y HA 0.663 5.206 4.550 -0.011 0.000 0.340 404 Y C -1.028 174.736 175.900 -0.227 0.000 0.972 404 Y CA -1.532 56.541 58.100 -0.045 0.000 1.157 404 Y CB 0.836 39.267 38.460 -0.048 0.000 1.157 404 Y HN 0.301 nan 8.280 nan 0.000 0.495 405 V N 7.464 127.035 119.914 -0.573 0.000 2.357 405 V HA 0.366 4.480 4.120 -0.009 0.000 0.284 405 V C -0.608 174.923 176.094 -0.938 0.000 1.018 405 V CA -0.993 60.792 62.300 -0.858 0.000 0.841 405 V CB 1.246 32.661 31.823 -0.681 0.000 0.991 405 V HN 0.543 nan 8.190 nan 0.000 0.437 406 V N 5.573 124.863 119.914 -1.040 0.000 2.350 406 V HA 0.413 4.527 4.120 -0.009 0.000 0.276 406 V C -0.425 175.182 176.094 -0.811 0.000 1.028 406 V CA -0.339 61.488 62.300 -0.789 0.000 0.860 406 V CB 1.044 32.510 31.823 -0.594 0.000 0.990 406 V HN 0.690 nan 8.190 nan 0.000 0.453 407 F N 2.877 122.297 119.950 -0.883 0.000 2.451 407 F HA 0.283 4.804 4.527 -0.011 0.000 0.356 407 F C 0.875 176.319 175.800 -0.594 0.000 1.178 407 F CA -0.817 56.622 58.000 -0.936 0.000 1.210 407 F CB 0.272 38.224 39.000 -1.746 0.000 1.504 407 F HN 0.443 nan 8.300 nan 0.000 0.598 408 D N 2.820 123.095 120.400 -0.208 0.000 2.608 408 D HA 0.073 4.708 4.640 -0.009 0.000 0.224 408 D C 1.471 177.783 176.300 0.020 0.000 1.123 408 D CA 0.096 54.042 54.000 -0.091 0.000 1.030 408 D CB 0.145 40.879 40.800 -0.111 0.000 1.093 408 D HN 0.438 nan 8.370 nan 0.000 0.497 409 R N 1.162 121.718 120.500 0.093 0.000 2.105 409 R HA -0.143 4.191 4.340 -0.009 0.000 0.239 409 R C 2.115 178.529 176.300 0.189 0.000 1.135 409 R CA 1.479 57.728 56.100 0.248 0.000 0.967 409 R CB -0.103 30.384 30.300 0.313 0.000 0.861 409 R HN 0.320 nan 8.270 nan 0.000 0.442 410 A N 1.220 124.118 122.820 0.129 0.000 1.933 410 A HA -0.142 4.173 4.320 -0.009 0.000 0.218 410 A C 1.648 179.259 177.584 0.046 0.000 1.175 410 A CA 1.256 53.348 52.037 0.093 0.000 0.628 410 A CB -0.140 18.904 19.000 0.074 0.000 0.814 410 A HN 0.239 nan 8.150 nan 0.000 0.444 411 R N -1.166 119.338 120.500 0.007 0.000 2.586 411 R HA 0.217 4.552 4.340 -0.009 0.000 0.336 411 R C -0.564 175.728 176.300 -0.013 0.000 1.060 411 R CA -0.222 55.857 56.100 -0.035 0.000 1.079 411 R CB 0.173 30.399 30.300 -0.122 0.000 1.317 411 R HN 0.373 nan 8.270 nan 0.000 0.568 412 K N 2.016 122.446 120.400 0.050 0.000 3.490 412 K HA -0.252 4.063 4.320 -0.009 0.000 0.273 412 K C -0.595 176.051 176.600 0.077 0.000 0.916 412 K CA 1.033 57.371 56.287 0.086 0.000 0.718 412 K CB -1.153 31.379 32.500 0.054 0.000 1.477 412 K HN 0.505 nan 8.250 nan 0.000 0.452 413 R N -0.697 119.840 120.500 0.062 0.000 2.680 413 R HA 0.617 4.951 4.340 -0.009 0.000 0.269 413 R C -1.136 175.201 176.300 0.062 0.000 1.026 413 R CA -1.095 55.052 56.100 0.078 0.000 0.889 413 R CB 1.282 31.589 30.300 0.011 0.000 1.241 413 R HN 0.065 nan 8.270 nan 0.000 0.463 414 I N 1.568 122.182 120.570 0.074 0.000 2.389 414 I HA 0.407 4.571 4.170 -0.009 0.000 0.288 414 I C 0.233 176.251 176.117 -0.164 0.000 0.999 414 I CA -0.847 60.328 61.300 -0.209 0.000 1.129 414 I CB 2.167 39.936 38.000 -0.385 0.000 1.288 414 I HN 0.870 nan 8.210 nan 0.000 0.444 415 G N 5.577 114.093 108.800 -0.473 0.000 2.377 415 G HA2 0.661 4.615 3.960 -0.009 0.000 0.299 415 G HA3 0.661 4.615 3.960 -0.009 0.000 0.299 415 G C -1.202 173.147 174.900 -0.918 0.000 1.150 415 G CA -0.191 44.349 45.100 -0.935 0.000 0.847 415 G HN 0.369 nan 8.290 nan 0.000 0.501 416 F N 0.590 120.177 119.950 -0.606 0.000 2.529 416 F HA 0.695 5.217 4.527 -0.009 0.000 0.320 416 F C 0.422 176.011 175.800 -0.352 0.000 1.118 416 F CA -0.449 57.305 58.000 -0.411 0.000 0.915 416 F CB 2.717 41.551 39.000 -0.278 0.000 1.161 416 F HN 0.724 nan 8.300 nan 0.000 0.445 417 A N 1.634 124.424 122.820 -0.051 0.000 2.566 417 A HA 0.780 5.095 4.320 -0.009 0.000 0.292 417 A C -1.438 176.323 177.584 0.296 0.000 1.112 417 A CA -0.838 51.235 52.037 0.060 0.000 0.707 417 A CB 1.186 20.081 19.000 -0.176 0.000 1.302 417 A HN 0.433 nan 8.150 nan 0.000 0.409 418 V N 1.687 121.777 119.914 0.293 0.000 2.529 418 V HA 0.256 4.370 4.120 -0.009 0.000 0.292 418 V C 1.167 177.386 176.094 0.207 0.000 1.028 418 V CA 0.382 62.810 62.300 0.213 0.000 1.074 418 V CB 1.044 32.901 31.823 0.057 0.000 0.958 418 V HN 0.911 nan 8.190 nan 0.000 0.481 419 S N 4.154 119.938 115.700 0.141 0.000 2.576 419 S HA 0.373 4.837 4.470 -0.009 0.000 0.276 419 S C 1.352 176.049 174.600 0.162 0.000 1.339 419 S CA -0.084 58.215 58.200 0.164 0.000 1.039 419 S CB 1.311 64.585 63.200 0.123 0.000 0.902 419 S HN 0.980 nan 8.310 nan 0.000 0.516 420 A N 2.739 125.612 122.820 0.088 0.000 2.121 420 A HA -0.042 4.272 4.320 -0.009 0.000 0.218 420 A C 1.929 179.547 177.584 0.057 0.000 1.154 420 A CA 1.366 53.437 52.037 0.056 0.000 0.679 420 A CB -1.094 17.898 19.000 -0.014 0.000 0.795 420 A HN 1.234 nan 8.150 nan 0.000 0.458 421 c N -1.094 117.542 118.600 0.059 0.000 3.104 421 c HA 0.347 4.912 4.570 -0.009 0.000 0.284 421 c C 0.906 175.000 174.090 0.008 0.000 1.326 421 c CA -0.223 56.115 56.329 0.016 0.000 1.725 421 c CB -1.810 40.703 42.510 0.004 0.000 2.156 421 c HN 0.672 nan 8.230 nan 0.000 0.638 422 H N 1.005 120.064 119.070 -0.020 0.000 2.790 422 H HA 0.465 5.016 4.556 -0.009 0.000 0.358 422 H C -0.791 174.557 175.328 0.034 0.000 1.103 422 H CA 0.231 56.248 56.048 -0.052 0.000 1.426 422 H CB 0.831 30.502 29.762 -0.151 0.000 1.424 422 H HN 0.190 nan 8.280 nan 0.000 0.599 423 V N 6.187 126.005 119.914 -0.160 0.000 2.546 423 V HA 0.232 4.346 4.120 -0.009 0.000 0.284 423 V C 0.420 176.407 176.094 -0.179 0.000 1.050 423 V CA -0.116 62.031 62.300 -0.254 0.000 0.981 423 V CB 0.709 32.398 31.823 -0.225 0.000 0.990 423 V HN 1.057 nan 8.190 nan 0.000 0.474 424 H N 1.852 120.709 119.070 -0.356 0.000 3.003 424 H HA 0.503 5.053 4.556 -0.010 0.000 0.327 424 H C -1.467 173.736 175.328 -0.209 0.000 1.353 424 H CA -0.971 54.935 56.048 -0.237 0.000 1.142 424 H CB 1.685 31.402 29.762 -0.076 0.000 1.864 424 H HN 0.647 nan 8.280 nan 0.000 0.529 425 D N -0.165 120.184 120.400 -0.086 0.000 2.560 425 D HA 0.133 4.767 4.640 -0.009 0.000 0.277 425 D C 0.546 176.903 176.300 0.095 0.000 1.194 425 D CA -0.636 53.326 54.000 -0.063 0.000 1.092 425 D CB 0.824 41.612 40.800 -0.019 0.000 1.169 425 D HN 0.477 nan 8.370 nan 0.000 0.607 426 E N -1.341 118.949 120.200 0.150 0.000 2.419 426 E HA 0.171 4.515 4.350 -0.009 0.000 0.190 426 E C -0.115 176.529 176.600 0.073 0.000 1.040 426 E CA -0.081 56.392 56.400 0.121 0.000 0.900 426 E CB -0.039 29.715 29.700 0.090 0.000 1.054 426 E HN 0.399 nan 8.360 nan 0.000 0.462 427 F N -0.486 119.496 119.950 0.053 0.000 2.784 427 F HA 0.234 4.755 4.527 -0.011 0.000 0.316 427 F C 0.580 176.414 175.800 0.056 0.000 1.026 427 F CA 0.051 58.082 58.000 0.051 0.000 1.188 427 F CB 0.775 39.805 39.000 0.050 0.000 0.999 427 F HN -0.216 nan 8.300 nan 0.000 0.605 428 R N -0.843 119.794 120.500 0.227 0.000 2.836 428 R HA 0.739 5.073 4.340 -0.009 0.000 0.269 428 R C -1.020 175.359 176.300 0.131 0.000 1.010 428 R CA -0.798 55.392 56.100 0.149 0.000 0.930 428 R CB 1.775 32.161 30.300 0.142 0.000 1.218 428 R HN -0.040 nan 8.270 nan 0.000 0.473 429 T N -2.320 112.277 114.554 0.072 0.000 2.982 429 T HA 0.651 4.995 4.350 -0.009 0.000 0.321 429 T C -0.326 174.343 174.700 -0.051 0.000 1.229 429 T CA -0.979 61.143 62.100 0.037 0.000 1.044 429 T CB 1.666 70.473 68.868 -0.102 0.000 1.184 429 T HN 0.750 nan 8.240 nan 0.000 0.477 430 A N 1.681 124.405 122.820 -0.160 0.000 2.561 430 A HA 0.597 4.912 4.320 -0.009 0.000 0.234 430 A C 0.700 178.158 177.584 -0.210 0.000 1.055 430 A CA 0.179 52.048 52.037 -0.281 0.000 0.756 430 A CB -0.687 17.910 19.000 -0.671 0.000 0.986 430 A HN 1.909 nan 8.150 nan 0.000 0.505 431 A N 1.569 124.424 122.820 0.058 0.000 2.515 431 A HA 0.660 4.974 4.320 -0.009 0.000 0.298 431 A C -0.991 176.697 177.584 0.174 0.000 1.059 431 A CA -0.454 51.634 52.037 0.085 0.000 0.698 431 A CB 1.646 20.657 19.000 0.018 0.000 1.289 431 A HN 1.337 nan 8.150 nan 0.000 0.404 432 V N 1.775 121.758 119.914 0.115 0.000 2.407 432 V HA 0.554 4.669 4.120 -0.009 0.000 0.291 432 V C -0.484 175.593 176.094 -0.029 0.000 1.018 432 V CA -0.266 62.047 62.300 0.023 0.000 0.842 432 V CB 1.177 33.050 31.823 0.084 0.000 0.996 432 V HN 0.958 nan 8.190 nan 0.000 0.426 433 E N 2.491 122.600 120.200 -0.151 0.000 2.292 433 E HA 0.794 5.138 4.350 -0.009 0.000 0.272 433 E C -0.150 176.206 176.600 -0.408 0.000 0.881 433 E CA -0.579 55.718 56.400 -0.173 0.000 0.754 433 E CB 2.737 32.469 29.700 0.054 0.000 1.201 433 E HN 0.882 nan 8.360 nan 0.000 0.425 434 G N 2.017 110.330 108.800 -0.812 0.000 2.623 434 G HA2 0.594 4.549 3.960 -0.009 0.000 0.290 434 G HA3 0.594 4.549 3.960 -0.009 0.000 0.290 434 G C -2.991 171.532 174.900 -0.629 0.000 1.437 434 G CA -0.988 43.423 45.100 -1.149 0.000 0.798 434 G HN 0.299 nan 8.290 nan 0.000 0.488 435 P HA 0.735 nan 4.420 nan 0.000 0.281 435 P C -1.452 175.539 177.300 -0.516 0.000 1.264 435 P CA -0.715 62.190 63.100 -0.325 0.000 0.824 435 P CB 1.018 32.739 31.700 0.035 0.000 1.092 436 F N -0.323 119.617 119.950 -0.017 0.000 2.539 436 F HA 0.259 4.780 4.527 -0.010 0.000 0.328 436 F C 0.347 176.168 175.800 0.036 0.000 1.148 436 F CA -1.016 57.006 58.000 0.036 0.000 0.940 436 F CB 1.492 40.570 39.000 0.129 0.000 1.194 436 F HN 0.066 nan 8.300 nan 0.000 0.438 437 V N 0.723 120.728 119.914 0.152 0.000 2.740 437 V HA 0.663 4.777 4.120 -0.009 0.000 0.303 437 V C 0.193 176.337 176.094 0.083 0.000 1.054 437 V CA -0.144 62.217 62.300 0.102 0.000 1.106 437 V CB 0.711 32.573 31.823 0.064 0.000 0.957 437 V HN 0.850 nan 8.190 nan 0.000 0.486 442 E N 0.136 120.360 120.200 0.039 0.000 2.409 442 E HA -0.113 4.232 4.350 -0.009 0.000 0.198 442 E C -0.047 176.575 176.600 0.037 0.000 1.024 442 E CA 0.801 57.226 56.400 0.042 0.000 0.861 442 E CB 0.293 30.014 29.700 0.034 0.000 0.788 442 E HN 0.453 nan 8.360 nan 0.000 0.521 443 D N -0.088 120.329 120.400 0.028 0.000 2.325 443 D HA 0.019 4.654 4.640 -0.009 0.000 0.234 443 D C 0.872 177.191 176.300 0.033 0.000 1.122 443 D CA 0.143 54.155 54.000 0.020 0.000 0.850 443 D CB 0.069 40.871 40.800 0.005 0.000 0.921 443 D HN 0.199 nan 8.370 nan 0.000 0.513 444 c N 0.272 118.904 118.600 0.053 0.000 2.533 444 c HA 0.182 4.747 4.570 -0.009 0.000 0.272 444 c C 1.705 175.865 174.090 0.116 0.000 1.371 444 c CA -0.435 55.939 56.329 0.075 0.000 1.758 444 c CB -0.679 41.882 42.510 0.086 0.000 1.972 444 c HN 0.269 nan 8.230 nan 0.000 0.522 445 G N -0.686 108.178 108.800 0.108 0.000 2.380 445 G HA2 0.177 4.131 3.960 -0.009 0.000 0.242 445 G HA3 0.177 4.131 3.960 -0.009 0.000 0.242 445 G C -0.665 174.334 174.900 0.164 0.000 1.298 445 G CA 0.188 45.371 45.100 0.138 0.000 0.878 445 G HN 0.586 nan 8.290 nan 0.000 0.542 446 Y N 4.121 124.476 120.300 0.091 0.000 2.921 446 Y HA 0.189 4.733 4.550 -0.009 0.000 0.346 446 Y C 0.814 176.769 175.900 0.092 0.000 1.182 446 Y CA -1.036 57.126 58.100 0.102 0.000 1.319 446 Y CB -0.576 37.980 38.460 0.161 0.000 1.403 446 Y HN 0.666 nan 8.280 nan 0.000 0.554 447 N N 0.000 118.686 118.700 -0.024 0.000 1.763 447 N HA 0.000 4.734 4.740 -0.009 0.000 0.220 447 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 447 N CB 0.000 38.417 38.487 -0.117 0.000 1.341 447 N HN 0.000 nan 8.380 nan 0.000 0.667