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 3in3_1_A DATA FIRST_RESID 60 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA GFXXXXXXVL ASVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVXXXXXXXX DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL XXXDcGY 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 0.000 174.619 174.600 0.032 0.000 1.055 60 S CA 0.000 58.116 58.200 -0.141 0.000 1.107 60 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 61 F N 1.967 121.956 119.950 0.065 0.000 2.293 61 F HA -0.002 4.505 4.527 -0.033 0.000 0.300 61 F C 2.710 178.546 175.800 0.060 0.000 1.086 61 F CA 0.779 58.823 58.000 0.073 0.000 1.375 61 F CB -1.202 37.849 39.000 0.086 0.000 1.045 61 F HN 0.660 nan 8.300 nan 0.000 0.516 62 V N -1.137 118.896 119.914 0.198 0.000 2.392 62 V HA -0.240 3.862 4.120 -0.031 0.000 0.249 62 V C 1.960 178.122 176.094 0.113 0.000 1.059 62 V CA 1.901 64.275 62.300 0.123 0.000 1.051 62 V CB -0.940 30.926 31.823 0.071 0.000 0.658 62 V HN 0.272 nan 8.190 nan 0.000 0.455 63 E N 0.102 120.378 120.200 0.126 0.000 2.268 63 E HA -0.068 4.264 4.350 -0.031 0.000 0.195 63 E C 2.036 178.735 176.600 0.165 0.000 0.995 63 E CA 1.354 57.836 56.400 0.137 0.000 0.836 63 E CB -0.227 29.550 29.700 0.128 0.000 0.763 63 E HN 0.631 nan 8.360 nan 0.000 0.491 64 M N 0.598 120.302 119.600 0.173 0.000 2.509 64 M HA 0.034 4.495 4.480 -0.031 0.000 0.250 64 M C 0.490 176.851 176.300 0.102 0.000 1.132 64 M CA 0.039 55.435 55.300 0.160 0.000 1.080 64 M CB 0.701 33.415 32.600 0.189 0.000 1.408 64 M HN -0.224 nan 8.290 nan 0.000 0.484 65 V N 2.168 122.133 119.914 0.086 0.000 2.673 65 V HA -0.089 4.012 4.120 -0.031 0.000 0.303 65 V C 0.615 176.714 176.094 0.009 0.000 1.046 65 V CA 0.638 62.963 62.300 0.042 0.000 1.126 65 V CB 0.559 32.403 31.823 0.035 0.000 0.934 65 V HN 0.542 nan 8.190 nan 0.000 0.487 66 D N 3.058 123.456 120.400 -0.004 0.000 2.945 66 D HA -0.185 4.436 4.640 -0.031 0.000 0.225 66 D C 1.029 177.301 176.300 -0.047 0.000 1.158 66 D CA 1.117 55.103 54.000 -0.025 0.000 0.805 66 D CB -0.859 39.919 40.800 -0.036 0.000 1.098 66 D HN 0.890 nan 8.370 nan 0.000 0.426 67 N N 0.005 118.692 118.700 -0.023 0.000 2.461 67 N HA -0.006 4.715 4.740 -0.031 0.000 0.188 67 N C 0.498 176.005 175.510 -0.005 0.000 1.134 67 N CA 0.306 53.343 53.050 -0.022 0.000 0.878 67 N CB -0.084 38.441 38.487 0.063 0.000 0.972 67 N HN 0.409 nan 8.380 nan 0.000 0.456 68 L N -0.080 121.134 121.223 -0.016 0.000 2.334 68 L HA 0.589 4.910 4.340 -0.031 0.000 0.273 68 L C 0.392 177.202 176.870 -0.099 0.000 1.013 68 L CA -0.891 53.930 54.840 -0.032 0.000 0.816 68 L CB 1.541 43.619 42.059 0.031 0.000 1.278 68 L HN -0.073 nan 8.230 nan 0.000 0.431 69 R N 0.587 120.878 120.500 -0.348 0.000 2.817 69 R HA 0.865 5.186 4.340 -0.031 0.000 0.268 69 R C -0.725 175.027 176.300 -0.913 0.000 1.027 69 R CA -0.793 55.011 56.100 -0.493 0.000 0.928 69 R CB 2.265 32.327 30.300 -0.397 0.000 1.228 69 R HN 0.853 nan 8.270 nan 0.000 0.469 70 G N 0.500 108.956 108.800 -0.573 0.000 2.349 70 G HA2 0.302 4.243 3.960 -0.031 0.000 0.294 70 G HA3 0.302 4.243 3.960 -0.031 0.000 0.294 70 G C -1.724 173.082 174.900 -0.157 0.000 1.380 70 G CA -0.637 44.234 45.100 -0.381 0.000 0.811 70 G HN 0.139 nan 8.290 nan 0.000 0.519 71 K N 0.575 120.948 120.400 -0.044 0.000 2.270 71 K HA 0.574 4.875 4.320 -0.031 0.000 0.255 71 K C 0.140 176.704 176.600 -0.060 0.000 0.936 71 K CA -0.627 55.644 56.287 -0.027 0.000 0.809 71 K CB 1.900 34.419 32.500 0.032 0.000 1.131 71 K HN 0.580 nan 8.250 nan 0.000 0.427 72 S N 0.764 116.438 115.700 -0.043 0.000 2.673 72 S HA 0.104 4.555 4.470 -0.031 0.000 0.308 72 S C 1.194 175.798 174.600 0.006 0.000 1.246 72 S CA 1.637 59.825 58.200 -0.021 0.000 1.077 72 S CB -0.537 62.681 63.200 0.031 0.000 0.814 72 S HN 0.854 nan 8.310 nan 0.000 0.503 73 G N 4.121 112.929 108.800 0.013 0.000 2.179 73 G HA2 -0.237 3.704 3.960 -0.031 0.000 0.260 73 G HA3 -0.237 3.704 3.960 -0.031 0.000 0.260 73 G C 0.359 175.296 174.900 0.061 0.000 0.977 73 G CA 0.596 45.722 45.100 0.044 0.000 0.641 73 G HN 0.737 nan 8.290 nan 0.000 0.533 74 Q N -0.217 119.621 119.800 0.065 0.000 2.135 74 Q HA 0.478 4.800 4.340 -0.031 0.000 0.222 74 Q C 0.964 177.136 176.000 0.286 0.000 0.808 74 Q CA 0.210 56.113 55.803 0.167 0.000 1.049 74 Q CB 1.444 30.263 28.738 0.134 0.000 1.168 74 Q HN 1.677 nan 8.270 nan 0.000 0.483 75 G N 0.743 109.607 108.800 0.106 0.000 2.699 75 G HA2 -0.240 3.701 3.960 -0.031 0.000 0.686 75 G HA3 -0.240 3.701 3.960 -0.031 0.000 0.686 75 G C -1.331 173.531 174.900 -0.062 0.000 1.301 75 G CA -0.976 44.157 45.100 0.056 0.000 0.816 75 G HN 0.148 nan 8.290 nan 0.000 0.595 76 Y N 0.072 120.332 120.300 -0.066 0.000 2.360 76 Y HA 0.675 5.200 4.550 -0.042 0.000 0.337 76 Y C 0.751 176.576 175.900 -0.126 0.000 1.039 76 Y CA -0.198 57.822 58.100 -0.133 0.000 1.109 76 Y CB 1.711 40.097 38.460 -0.122 0.000 1.201 76 Y HN 0.770 nan 8.280 nan 0.000 0.458 77 Y N 0.167 120.512 120.300 0.075 0.000 2.536 77 Y HA 0.835 5.377 4.550 -0.013 0.000 0.347 77 Y C -1.571 174.354 175.900 0.043 0.000 1.000 77 Y CA -1.614 56.492 58.100 0.010 0.000 1.051 77 Y CB 1.196 39.694 38.460 0.063 0.000 1.259 77 Y HN 0.422 nan 8.280 nan 0.000 0.468 78 V N 1.833 121.887 119.914 0.234 0.000 2.769 78 V HA 0.378 4.479 4.120 -0.031 0.000 0.312 78 V C -0.693 175.520 176.094 0.198 0.000 1.061 78 V CA -0.831 61.567 62.300 0.163 0.000 0.931 78 V CB 1.799 33.650 31.823 0.046 0.000 1.010 78 V HN 0.990 nan 8.190 nan 0.000 0.433 79 E N 5.177 125.496 120.200 0.199 0.000 2.316 79 E HA 0.452 4.784 4.350 -0.031 0.000 0.275 79 E C -0.786 175.869 176.600 0.092 0.000 1.029 79 E CA -0.152 56.348 56.400 0.166 0.000 0.871 79 E CB 0.793 30.617 29.700 0.207 0.000 1.022 79 E HN 0.681 nan 8.360 nan 0.000 0.418 80 M N 2.019 121.655 119.600 0.059 0.000 2.631 80 M HA 0.337 4.799 4.480 -0.031 0.000 0.288 80 M C -0.625 175.692 176.300 0.028 0.000 1.260 80 M CA -0.975 54.334 55.300 0.016 0.000 0.842 80 M CB 2.445 35.027 32.600 -0.030 0.000 1.743 80 M HN 0.520 nan 8.290 nan 0.000 0.461 81 T N -0.780 113.784 114.554 0.016 0.000 2.863 81 T HA 0.829 5.160 4.350 -0.031 0.000 0.285 81 T C -0.867 173.848 174.700 0.025 0.000 1.009 81 T CA -0.754 61.360 62.100 0.022 0.000 0.989 81 T CB 1.554 70.433 68.868 0.019 0.000 1.004 81 T HN 0.425 nan 8.240 nan 0.000 0.455 82 V N 1.972 121.892 119.914 0.010 0.000 2.656 82 V HA 0.871 4.972 4.120 -0.031 0.000 0.307 82 V C 0.919 177.043 176.094 0.050 0.000 1.051 82 V CA 0.380 62.666 62.300 -0.025 0.000 0.893 82 V CB 0.885 32.549 31.823 -0.266 0.000 0.999 82 V HN 1.653 nan 8.190 nan 0.000 0.426 83 G N 4.071 112.932 108.800 0.102 0.000 2.760 83 G HA2 -0.029 3.912 3.960 -0.031 0.000 0.246 83 G HA3 -0.029 3.912 3.960 -0.031 0.000 0.246 83 G C -0.414 174.556 174.900 0.117 0.000 1.359 83 G CA -0.229 44.976 45.100 0.175 0.000 0.861 83 G HN 1.072 nan 8.290 nan 0.000 0.541 84 S N 1.870 117.639 115.700 0.115 0.000 2.733 84 S HA 0.683 5.134 4.470 -0.031 0.000 0.294 84 S C -2.545 172.095 174.600 0.066 0.000 1.149 84 S CA -0.606 57.640 58.200 0.076 0.000 1.034 84 S CB 2.567 65.808 63.200 0.068 0.000 1.015 84 S HN 0.704 nan 8.310 nan 0.000 0.486 85 P HA 0.285 nan 4.420 nan 0.000 0.271 85 P C -2.751 174.578 177.300 0.048 0.000 1.233 85 P CA -1.372 61.751 63.100 0.039 0.000 0.789 85 P CB -0.618 31.098 31.700 0.026 0.000 0.951 86 P HA 0.091 nan 4.420 nan 0.000 0.267 86 P C -0.743 176.581 177.300 0.040 0.000 1.205 86 P CA 0.429 63.553 63.100 0.040 0.000 0.765 86 P CB 0.188 31.903 31.700 0.025 0.000 0.828 87 Q N 1.515 121.347 119.800 0.053 0.000 2.340 87 Q HA 0.287 4.608 4.340 -0.031 0.000 0.259 87 Q C -0.276 175.744 176.000 0.035 0.000 0.964 87 Q CA -0.406 55.426 55.803 0.049 0.000 0.900 87 Q CB 0.890 29.686 28.738 0.095 0.000 1.228 87 Q HN 0.354 nan 8.270 nan 0.000 0.449 88 T N 4.155 118.724 114.554 0.025 0.000 2.814 88 T HA 0.415 4.746 4.350 -0.031 0.000 0.297 88 T C -0.182 174.533 174.700 0.026 0.000 0.956 88 T CA -0.036 62.081 62.100 0.028 0.000 1.123 88 T CB 0.140 69.025 68.868 0.028 0.000 0.902 88 T HN 0.328 nan 8.240 nan 0.000 0.528 89 L N 3.411 124.655 121.223 0.035 0.000 2.409 89 L HA 0.508 4.829 4.340 -0.031 0.000 0.262 89 L C -0.321 176.576 176.870 0.045 0.000 0.992 89 L CA -1.295 53.565 54.840 0.033 0.000 0.817 89 L CB 2.006 44.087 42.059 0.037 0.000 1.350 89 L HN 0.410 nan 8.230 nan 0.000 0.411 90 N N 2.741 121.449 118.700 0.013 0.000 2.434 90 N HA 0.504 5.225 4.740 -0.031 0.000 0.272 90 N C -1.008 174.551 175.510 0.083 0.000 1.040 90 N CA -0.296 52.754 53.050 -0.001 0.000 0.956 90 N CB 1.672 39.960 38.487 -0.332 0.000 1.108 90 N HN 0.305 nan 8.380 nan 0.000 0.481 91 I N 2.508 123.155 120.570 0.129 0.000 2.436 91 I HA 0.239 4.390 4.170 -0.031 0.000 0.289 91 I C 0.140 176.247 176.117 -0.017 0.000 1.010 91 I CA -0.947 60.401 61.300 0.080 0.000 1.098 91 I CB 1.495 39.547 38.000 0.088 0.000 1.266 91 I HN 0.295 nan 8.210 nan 0.000 0.434 92 L N 7.490 128.544 121.223 -0.282 0.000 2.513 92 L HA 0.115 4.436 4.340 -0.031 0.000 0.272 92 L C -0.173 176.527 176.870 -0.283 0.000 1.187 92 L CA 0.381 54.932 54.840 -0.482 0.000 0.895 92 L CB 0.624 42.029 42.059 -1.091 0.000 1.147 92 L HN 0.347 nan 8.230 nan 0.000 0.483 93 V N 5.267 125.063 119.914 -0.196 0.000 2.372 93 V HA 0.205 4.306 4.120 -0.031 0.000 0.261 93 V C -0.260 175.713 176.094 -0.201 0.000 1.055 93 V CA -0.225 61.956 62.300 -0.199 0.000 0.930 93 V CB 0.725 32.447 31.823 -0.169 0.000 1.031 93 V HN 0.744 nan 8.190 nan 0.000 0.479 94 D N 3.442 123.715 120.400 -0.211 0.000 2.454 94 D HA 0.216 4.837 4.640 -0.031 0.000 0.247 94 D C 1.156 177.383 176.300 -0.120 0.000 1.129 94 D CA -0.247 53.659 54.000 -0.157 0.000 0.877 94 D CB 1.751 42.457 40.800 -0.157 0.000 1.082 94 D HN 0.582 nan 8.370 nan 0.000 0.537 95 T N -0.238 114.257 114.554 -0.098 0.000 3.160 95 T HA 0.131 4.462 4.350 -0.031 0.000 0.257 95 T C 1.473 176.274 174.700 0.168 0.000 1.147 95 T CA 0.309 62.406 62.100 -0.004 0.000 1.064 95 T CB 0.189 68.953 68.868 -0.173 0.000 0.949 95 T HN 0.282 nan 8.240 nan 0.000 0.526 96 G N 0.747 109.604 108.800 0.094 0.000 3.233 96 G HA2 0.451 4.392 3.960 -0.031 0.000 0.234 96 G HA3 0.451 4.392 3.960 -0.031 0.000 0.234 96 G C 0.292 175.260 174.900 0.114 0.000 1.137 96 G CA 0.131 45.325 45.100 0.156 0.000 0.763 96 G HN 0.784 nan 8.290 nan 0.000 0.549 97 S N -2.037 113.676 115.700 0.022 0.000 2.688 97 S HA 0.632 5.083 4.470 -0.031 0.000 0.275 97 S C -0.132 174.450 174.600 -0.030 0.000 1.175 97 S CA -0.227 57.964 58.200 -0.015 0.000 0.818 97 S CB 1.677 64.890 63.200 0.022 0.000 1.157 97 S HN -0.051 nan 8.310 nan 0.000 0.482 98 S N 0.121 115.820 115.700 -0.001 0.000 2.900 98 S HA 0.391 4.842 4.470 -0.031 0.000 0.253 98 S C -0.566 174.084 174.600 0.084 0.000 1.029 98 S CA -0.441 57.769 58.200 0.017 0.000 1.096 98 S CB -0.349 62.846 63.200 -0.008 0.000 1.067 98 S HN 0.669 nan 8.310 nan 0.000 0.610 99 N N 1.147 119.914 118.700 0.111 0.000 2.405 99 N HA 0.462 5.183 4.740 -0.031 0.000 0.299 99 N C -1.322 174.273 175.510 0.141 0.000 1.075 99 N CA -0.483 52.658 53.050 0.151 0.000 0.884 99 N CB 0.749 39.368 38.487 0.221 0.000 1.194 99 N HN 0.108 nan 8.380 nan 0.000 0.491 100 F N 2.555 122.498 119.950 -0.011 0.000 2.405 100 F HA 0.603 5.110 4.527 -0.034 0.000 0.358 100 F C -0.488 175.250 175.800 -0.104 0.000 1.151 100 F CA -1.485 56.469 58.000 -0.075 0.000 1.161 100 F CB -0.456 38.523 39.000 -0.035 0.000 1.245 100 F HN 0.441 nan 8.300 nan 0.000 0.545 101 A N 6.545 129.150 122.820 -0.360 0.000 2.335 101 A HA 0.733 5.034 4.320 -0.031 0.000 0.304 101 A C -1.384 175.943 177.584 -0.428 0.000 1.118 101 A CA -0.402 51.316 52.037 -0.532 0.000 0.757 101 A CB 1.119 19.524 19.000 -0.990 0.000 1.188 101 A HN 1.036 nan 8.150 nan 0.000 0.460 102 V N 0.500 120.209 119.914 -0.343 0.000 2.709 102 V HA 0.898 4.999 4.120 -0.031 0.000 0.308 102 V C 0.386 176.529 176.094 0.083 0.000 1.062 102 V CA -0.203 62.012 62.300 -0.141 0.000 0.901 102 V CB 1.187 32.810 31.823 -0.334 0.000 1.003 102 V HN 1.540 nan 8.190 nan 0.000 0.425 103 G N 2.657 111.596 108.800 0.231 0.000 2.225 103 G HA2 0.487 4.428 3.960 -0.031 0.000 0.245 103 G HA3 0.487 4.428 3.960 -0.031 0.000 0.245 103 G C 0.525 175.525 174.900 0.166 0.000 1.249 103 G CA 0.240 45.450 45.100 0.183 0.000 0.919 103 G HN 2.070 nan 8.290 nan 0.000 0.486 104 A N 1.514 124.397 122.820 0.106 0.000 2.568 104 A HA 0.792 5.093 4.320 -0.031 0.000 0.287 104 A C 0.539 178.072 177.584 -0.086 0.000 0.967 104 A CA 0.695 52.808 52.037 0.127 0.000 1.004 104 A CB 0.085 19.134 19.000 0.082 0.000 1.233 104 A HN 2.034 nan 8.150 nan 0.000 0.513 105 A N -0.155 122.393 122.820 -0.453 0.000 2.608 105 A HA 0.747 5.048 4.320 -0.031 0.000 0.292 105 A C -3.341 173.657 177.584 -0.977 0.000 1.066 105 A CA -1.248 50.348 52.037 -0.735 0.000 0.676 105 A CB 0.409 19.246 19.000 -0.272 0.000 1.277 105 A HN 0.016 nan 8.150 nan 0.000 0.413 106 P HA 0.229 nan 4.420 nan 0.000 0.265 106 P C -0.784 176.381 177.300 -0.224 0.000 1.187 106 P CA 0.748 63.566 63.100 -0.471 0.000 0.766 106 P CB 0.153 31.719 31.700 -0.224 0.000 0.820 107 H N 3.147 122.054 119.070 -0.272 0.000 3.038 107 H HA 0.216 4.753 4.556 -0.031 0.000 0.362 107 H C -2.241 172.941 175.328 -0.244 0.000 1.167 107 H CA -1.856 54.055 56.048 -0.229 0.000 1.197 107 H CB 2.077 31.708 29.762 -0.218 0.000 1.840 107 H HN 0.122 nan 8.280 nan 0.000 0.540 108 P HA -0.085 nan 4.420 nan 0.000 0.219 108 P C 0.859 178.091 177.300 -0.113 0.000 1.146 108 P CA 1.079 63.952 63.100 -0.378 0.000 0.808 108 P CB 0.065 31.397 31.700 -0.613 0.000 0.779 109 F N -1.761 118.268 119.950 0.133 0.000 2.776 109 F HA 0.189 4.699 4.527 -0.028 0.000 0.300 109 F C 1.115 176.691 175.800 -0.374 0.000 1.116 109 F CA -0.560 57.388 58.000 -0.087 0.000 1.375 109 F CB -0.818 38.196 39.000 0.024 0.000 1.109 109 F HN -0.166 nan 8.300 nan 0.000 0.585 110 L N -0.160 120.950 121.223 -0.188 0.000 2.275 110 L HA 0.253 4.575 4.340 -0.031 0.000 0.288 110 L C 0.689 177.389 176.870 -0.284 0.000 1.046 110 L CA -0.229 54.423 54.840 -0.313 0.000 0.805 110 L CB 1.196 43.068 42.059 -0.312 0.000 1.193 110 L HN 0.112 nan 8.230 nan 0.000 0.426 111 H N 2.265 121.327 119.070 -0.013 0.000 2.622 111 H HA 0.182 4.718 4.556 -0.033 0.000 0.269 111 H C -0.035 175.301 175.328 0.013 0.000 0.977 111 H CA -0.249 55.804 56.048 0.008 0.000 1.179 111 H CB 0.495 30.248 29.762 -0.014 0.000 1.458 111 H HN 0.480 nan 8.280 nan 0.000 0.531 112 R N -0.292 120.266 120.500 0.096 0.000 2.692 112 R HA 0.360 4.681 4.340 -0.031 0.000 0.269 112 R C -1.943 174.414 176.300 0.095 0.000 1.030 112 R CA -1.058 55.063 56.100 0.034 0.000 0.882 112 R CB 1.530 31.820 30.300 -0.016 0.000 1.250 112 R HN 0.101 nan 8.270 nan 0.000 0.465 113 Y N -1.542 118.742 120.300 -0.027 0.000 2.670 113 Y HA 0.495 5.026 4.550 -0.032 0.000 0.334 113 Y C -1.727 174.209 175.900 0.059 0.000 1.185 113 Y CA -1.674 56.417 58.100 -0.015 0.000 1.053 113 Y CB 0.721 39.148 38.460 -0.055 0.000 1.298 113 Y HN 0.584 nan 8.280 nan 0.000 0.459 114 Y N 2.855 123.222 120.300 0.111 0.000 2.436 114 Y HA 0.355 4.887 4.550 -0.030 0.000 0.336 114 Y C -0.621 175.298 175.900 0.032 0.000 1.049 114 Y CA -0.803 57.306 58.100 0.014 0.000 1.294 114 Y CB 0.823 39.282 38.460 -0.003 0.000 1.179 114 Y HN 0.665 nan 8.280 nan 0.000 0.520 115 Q N 7.313 126.965 119.800 -0.246 0.000 2.462 115 Q HA 0.283 4.604 4.340 -0.031 0.000 0.247 115 Q C 0.850 176.522 176.000 -0.546 0.000 1.044 115 Q CA -0.469 55.126 55.803 -0.346 0.000 0.803 115 Q CB 1.118 29.716 28.738 -0.232 0.000 1.190 115 Q HN 0.816 nan 8.270 nan 0.000 0.507 116 R N 1.150 121.141 120.500 -0.848 0.000 2.127 116 R HA -0.196 4.126 4.340 -0.031 0.000 0.238 116 R C 2.166 178.180 176.300 -0.477 0.000 1.134 116 R CA 1.448 56.977 56.100 -0.951 0.000 0.975 116 R CB 0.104 29.584 30.300 -1.367 0.000 0.865 116 R HN 0.594 nan 8.270 nan 0.000 0.447 117 Q N 1.099 120.710 119.800 -0.315 0.000 2.291 117 Q HA -0.121 4.200 4.340 -0.031 0.000 0.205 117 Q C 1.584 177.533 176.000 -0.085 0.000 0.970 117 Q CA 1.406 57.120 55.803 -0.149 0.000 0.876 117 Q CB -0.106 28.568 28.738 -0.107 0.000 0.935 117 Q HN 0.431 nan 8.270 nan 0.000 0.455 118 L N 1.139 122.302 121.223 -0.100 0.000 2.599 118 L HA 0.171 4.492 4.340 -0.031 0.000 0.230 118 L C 0.980 177.853 176.870 0.004 0.000 1.141 118 L CA -0.021 54.793 54.840 -0.044 0.000 0.877 118 L CB 0.196 42.222 42.059 -0.053 0.000 1.009 118 L HN 0.017 nan 8.230 nan 0.000 0.447 119 S N -0.544 115.167 115.700 0.019 0.000 2.438 119 S HA 0.156 4.607 4.470 -0.031 0.000 0.316 119 S C 1.220 175.895 174.600 0.124 0.000 1.084 119 S CA -0.453 57.810 58.200 0.105 0.000 1.107 119 S CB 1.233 64.556 63.200 0.205 0.000 0.981 119 S HN 0.310 nan 8.310 nan 0.000 0.466 120 S N 3.108 118.867 115.700 0.099 0.000 2.481 120 S HA -0.082 4.370 4.470 -0.031 0.000 0.231 120 S C 1.322 175.984 174.600 0.102 0.000 0.996 120 S CA 1.153 59.405 58.200 0.086 0.000 0.942 120 S CB -0.616 62.619 63.200 0.059 0.000 0.768 120 S HN 0.838 nan 8.310 nan 0.000 0.520 121 T N -2.615 112.018 114.554 0.131 0.000 3.054 121 T HA 0.258 4.590 4.350 -0.031 0.000 0.255 121 T C 0.161 174.954 174.700 0.155 0.000 1.035 121 T CA -0.640 61.530 62.100 0.117 0.000 0.941 121 T CB -0.631 68.295 68.868 0.097 0.000 1.026 121 T HN 0.411 nan 8.240 nan 0.000 0.533 122 Y N 3.218 123.573 120.300 0.091 0.000 2.511 122 Y HA 0.413 4.944 4.550 -0.031 0.000 0.332 122 Y C 0.125 176.070 175.900 0.074 0.000 1.177 122 Y CA -0.800 57.366 58.100 0.109 0.000 1.422 122 Y CB 0.433 38.955 38.460 0.103 0.000 1.271 122 Y HN 0.057 nan 8.280 nan 0.000 0.550 123 R N 4.631 124.677 120.500 -0.757 0.000 2.532 123 R HA 0.177 4.499 4.340 -0.031 0.000 0.297 123 R C -1.547 174.235 176.300 -0.864 0.000 0.984 123 R CA -1.064 54.658 56.100 -0.630 0.000 0.884 123 R CB 1.307 31.454 30.300 -0.254 0.000 1.182 123 R HN 0.643 nan 8.270 nan 0.000 0.442 124 D N 2.817 122.858 120.400 -0.597 0.000 2.351 124 D HA 0.085 4.706 4.640 -0.031 0.000 0.251 124 D C 0.601 176.830 176.300 -0.118 0.000 1.137 124 D CA -0.056 53.785 54.000 -0.265 0.000 0.879 124 D CB 1.270 42.061 40.800 -0.015 0.000 1.181 124 D HN 0.479 nan 8.370 nan 0.000 0.448 125 L N 2.997 124.193 121.223 -0.045 0.000 2.607 125 L HA 0.180 4.501 4.340 -0.031 0.000 0.228 125 L C 0.569 177.444 176.870 0.008 0.000 1.123 125 L CA -0.169 54.662 54.840 -0.015 0.000 0.890 125 L CB -0.024 42.038 42.059 0.006 0.000 1.103 125 L HN 0.420 nan 8.230 nan 0.000 0.468 126 R N 1.080 121.593 120.500 0.022 0.000 3.205 126 R HA -0.193 4.128 4.340 -0.031 0.000 0.249 126 R C -0.279 176.036 176.300 0.026 0.000 0.937 126 R CA 0.696 56.814 56.100 0.029 0.000 0.641 126 R CB -1.403 28.910 30.300 0.022 0.000 1.114 126 R HN 0.246 nan 8.270 nan 0.000 0.451 127 K N -0.265 120.150 120.400 0.025 0.000 2.557 127 K HA 0.517 4.819 4.320 -0.031 0.000 0.257 127 K C -0.298 176.290 176.600 -0.021 0.000 0.933 127 K CA -0.171 56.123 56.287 0.011 0.000 0.820 127 K CB 1.629 34.137 32.500 0.013 0.000 1.330 127 K HN 0.187 nan 8.250 nan 0.000 0.432 128 G N 1.106 109.867 108.800 -0.064 0.000 2.488 128 G HA2 0.630 4.571 3.960 -0.031 0.000 0.318 128 G HA3 0.630 4.571 3.960 -0.031 0.000 0.318 128 G C -1.356 173.321 174.900 -0.371 0.000 1.188 128 G CA -0.561 44.401 45.100 -0.231 0.000 0.944 128 G HN 0.379 nan 8.290 nan 0.000 0.495 129 V N 0.276 119.800 119.914 -0.650 0.000 2.777 129 V HA 0.687 4.788 4.120 -0.031 0.000 0.306 129 V C -1.940 173.646 176.094 -0.847 0.000 1.112 129 V CA -0.931 61.037 62.300 -0.552 0.000 0.917 129 V CB 1.545 33.230 31.823 -0.231 0.000 1.018 129 V HN 0.694 nan 8.190 nan 0.000 0.426 130 Y N 4.758 124.904 120.300 -0.257 0.000 2.329 130 Y HA 0.672 5.204 4.550 -0.031 0.000 0.328 130 Y C -0.143 175.501 175.900 -0.426 0.000 0.992 130 Y CA -0.973 56.943 58.100 -0.307 0.000 1.151 130 Y CB 2.341 40.700 38.460 -0.167 0.000 1.150 130 Y HN 0.368 nan 8.280 nan 0.000 0.450 131 V N 5.357 124.935 119.914 -0.559 0.000 2.320 131 V HA 0.307 4.408 4.120 -0.031 0.000 0.268 131 V C -2.421 173.518 176.094 -0.259 0.000 1.021 131 V CA -1.863 60.088 62.300 -0.581 0.000 0.813 131 V CB 0.772 31.864 31.823 -1.219 0.000 1.054 131 V HN 0.522 nan 8.190 nan 0.000 0.444 132 P HA 0.350 nan 4.420 nan 0.000 0.275 132 P C -1.261 176.124 177.300 0.141 0.000 1.227 132 P CA 0.122 63.226 63.100 0.008 0.000 0.781 132 P CB 1.002 32.688 31.700 -0.024 0.000 0.906 133 Y N -1.780 118.529 120.300 0.015 0.000 2.728 133 Y HA 0.455 4.987 4.550 -0.031 0.000 0.330 133 Y C 1.439 177.375 175.900 0.061 0.000 1.234 133 Y CA -0.934 57.198 58.100 0.052 0.000 1.070 133 Y CB -0.339 38.182 38.460 0.102 0.000 1.300 133 Y HN 0.125 nan 8.280 nan 0.000 0.467 134 T N 0.191 114.845 114.554 0.166 0.000 2.570 134 T HA -0.237 4.094 4.350 -0.031 0.000 0.266 134 T C 1.349 176.001 174.700 -0.079 0.000 1.071 134 T CA 2.806 64.937 62.100 0.052 0.000 1.172 134 T CB -0.378 68.559 68.868 0.115 0.000 0.864 134 T HN 0.748 nan 8.240 nan 0.000 0.421 135 Q N 0.259 120.032 119.800 -0.045 0.000 2.167 135 Q HA 0.281 4.603 4.340 -0.031 0.000 0.202 135 Q C 1.383 177.194 176.000 -0.315 0.000 0.970 135 Q CA 1.165 56.924 55.803 -0.073 0.000 0.855 135 Q CB -0.076 28.781 28.738 0.198 0.000 0.911 135 Q HN 0.634 nan 8.270 nan 0.000 0.438 136 G N -0.691 107.536 108.800 -0.955 0.000 2.619 136 G HA2 0.455 4.397 3.960 -0.031 0.000 0.146 136 G HA3 0.455 4.397 3.960 -0.031 0.000 0.146 136 G C -1.573 172.806 174.900 -0.868 0.000 1.192 136 G CA -0.314 44.378 45.100 -0.679 0.000 1.063 136 G HN 0.115 nan 8.290 nan 0.000 0.538 137 K N -1.039 119.217 120.400 -0.240 0.000 2.597 137 K HA 0.560 4.862 4.320 -0.031 0.000 0.282 137 K C -1.585 175.173 176.600 0.262 0.000 0.975 137 K CA -1.030 55.309 56.287 0.087 0.000 0.867 137 K CB 1.849 34.331 32.500 -0.030 0.000 1.465 137 K HN 1.115 nan 8.250 nan 0.000 0.417 138 W N 1.069 122.378 121.300 0.015 0.000 3.031 138 W HA 0.733 5.376 4.660 -0.027 0.000 0.337 138 W C -1.625 174.822 176.519 -0.120 0.000 1.187 138 W CA -0.629 56.572 57.345 -0.240 0.000 1.166 138 W CB 1.473 30.445 29.460 -0.812 0.000 1.437 138 W HN 0.909 nan 8.180 nan 0.000 0.551 139 E N 0.997 121.294 120.200 0.161 0.000 2.321 139 E HA 0.582 4.913 4.350 -0.031 0.000 0.278 139 E C -0.851 175.823 176.600 0.123 0.000 0.902 139 E CA -0.417 56.008 56.400 0.041 0.000 0.758 139 E CB 2.199 31.972 29.700 0.122 0.000 1.213 139 E HN 0.862 nan 8.360 nan 0.000 0.426 140 G N 2.466 111.265 108.800 -0.001 0.000 2.634 140 G HA2 0.419 4.360 3.960 -0.031 0.000 0.309 140 G HA3 0.419 4.360 3.960 -0.031 0.000 0.309 140 G C -1.441 173.437 174.900 -0.035 0.000 1.299 140 G CA -0.684 44.451 45.100 0.059 0.000 0.798 140 G HN 0.454 nan 8.290 nan 0.000 0.490 141 E N -0.196 120.027 120.200 0.038 0.000 2.256 141 E HA 0.471 4.802 4.350 -0.031 0.000 0.268 141 E C -0.788 175.871 176.600 0.098 0.000 0.877 141 E CA -0.594 55.829 56.400 0.038 0.000 0.757 141 E CB 2.803 32.535 29.700 0.055 0.000 1.183 141 E HN 0.274 nan 8.360 nan 0.000 0.418 142 L N 2.031 123.303 121.223 0.082 0.000 2.350 142 L HA 0.701 5.022 4.340 -0.031 0.000 0.275 142 L C 0.624 177.575 176.870 0.135 0.000 1.099 142 L CA -0.127 54.777 54.840 0.107 0.000 0.808 142 L CB 1.067 43.166 42.059 0.067 0.000 1.149 142 L HN 0.723 nan 8.230 nan 0.000 0.442 143 G N 0.543 109.438 108.800 0.158 0.000 2.548 143 G HA2 0.588 4.529 3.960 -0.031 0.000 0.301 143 G HA3 0.588 4.529 3.960 -0.031 0.000 0.301 143 G C -1.272 173.687 174.900 0.099 0.000 1.349 143 G CA -0.142 45.013 45.100 0.091 0.000 0.792 143 G HN 0.563 nan 8.290 nan 0.000 0.481 144 T N -1.993 112.564 114.554 0.005 0.000 2.906 144 T HA 0.768 5.099 4.350 -0.031 0.000 0.295 144 T C -1.551 173.217 174.700 0.112 0.000 1.061 144 T CA -0.613 61.531 62.100 0.073 0.000 1.000 144 T CB 2.921 71.803 68.868 0.022 0.000 1.103 144 T HN 0.657 nan 8.240 nan 0.000 0.486 145 D N 0.002 120.499 120.400 0.163 0.000 2.671 145 D HA 0.346 4.967 4.640 -0.031 0.000 0.273 145 D C -0.918 175.463 176.300 0.134 0.000 1.264 145 D CA -0.659 53.451 54.000 0.184 0.000 0.788 145 D CB 1.760 42.745 40.800 0.307 0.000 1.324 145 D HN 0.700 nan 8.370 nan 0.000 0.424 146 L N 0.807 122.099 121.223 0.115 0.000 2.380 146 L HA 0.514 4.835 4.340 -0.031 0.000 0.273 146 L C -0.140 176.784 176.870 0.089 0.000 1.138 146 L CA -0.480 54.410 54.840 0.082 0.000 0.832 146 L CB 0.987 43.084 42.059 0.064 0.000 1.124 146 L HN 0.073 nan 8.230 nan 0.000 0.454 147 V N 1.883 121.850 119.914 0.087 0.000 2.760 147 V HA 0.540 4.641 4.120 -0.031 0.000 0.309 147 V C -0.403 175.735 176.094 0.073 0.000 1.077 147 V CA -0.450 61.905 62.300 0.091 0.000 0.910 147 V CB 2.165 34.073 31.823 0.141 0.000 1.008 147 V HN 0.844 nan 8.190 nan 0.000 0.424 148 S N 3.768 119.491 115.700 0.037 0.000 2.595 148 S HA 0.748 5.200 4.470 -0.031 0.000 0.281 148 S C -0.848 173.753 174.600 0.001 0.000 1.117 148 S CA -0.582 57.634 58.200 0.027 0.000 0.873 148 S CB 2.014 65.220 63.200 0.010 0.000 1.108 148 S HN 0.561 nan 8.310 nan 0.000 0.477 149 I N 2.664 123.239 120.570 0.008 0.000 2.405 149 I HA 0.297 4.448 4.170 -0.031 0.000 0.280 149 I C -2.046 174.061 176.117 -0.017 0.000 1.027 149 I CA -2.235 59.065 61.300 -0.001 0.000 1.161 149 I CB 1.758 39.766 38.000 0.014 0.000 1.300 149 I HN 0.383 nan 8.210 nan 0.000 0.463 150 P HA -0.163 nan 4.420 nan 0.000 0.216 150 P C 0.693 177.786 177.300 -0.346 0.000 1.150 150 P CA 1.528 64.494 63.100 -0.223 0.000 0.837 150 P CB 0.073 31.593 31.700 -0.300 0.000 0.786 151 H N -1.544 117.552 119.070 0.044 0.000 2.524 151 H HA 0.455 5.006 4.556 -0.008 0.000 0.297 151 H C 1.057 176.421 175.328 0.061 0.000 1.115 151 H CA 0.050 56.129 56.048 0.052 0.000 1.027 151 H CB 0.061 29.853 29.762 0.050 0.000 1.591 151 H HN 0.108 nan 8.280 nan 0.000 0.543 152 G N 1.194 110.060 108.800 0.110 0.000 3.212 152 G HA2 0.307 4.248 3.960 -0.031 0.000 0.188 152 G HA3 0.307 4.248 3.960 -0.031 0.000 0.188 152 G C -2.411 172.552 174.900 0.105 0.000 1.254 152 G CA -1.263 43.905 45.100 0.113 0.000 0.957 152 G HN -0.058 nan 8.290 nan 0.000 0.596 153 P HA 0.084 nan 4.420 nan 0.000 0.269 153 P C -0.714 176.615 177.300 0.048 0.000 1.209 153 P CA -0.137 63.017 63.100 0.089 0.000 0.776 153 P CB 0.765 32.511 31.700 0.077 0.000 0.876 154 N N 2.048 120.771 118.700 0.037 0.000 3.254 154 N HA 0.205 4.926 4.740 -0.031 0.000 0.308 154 N C -0.464 175.050 175.510 0.007 0.000 1.281 154 N CA -0.271 52.788 53.050 0.016 0.000 1.212 154 N CB -0.850 37.644 38.487 0.012 0.000 1.478 154 N HN 0.199 nan 8.380 nan 0.000 0.548 155 V N -2.103 117.812 119.914 0.002 0.000 3.160 155 V HA 0.741 4.842 4.120 -0.031 0.000 0.310 155 V C -0.153 175.933 176.094 -0.012 0.000 1.181 155 V CA -0.817 61.475 62.300 -0.013 0.000 1.047 155 V CB 1.792 33.595 31.823 -0.034 0.000 1.068 155 V HN 0.090 nan 8.190 nan 0.000 0.441 156 T N 1.115 115.656 114.554 -0.021 0.000 2.881 156 T HA 0.747 5.079 4.350 -0.031 0.000 0.290 156 T C -0.861 173.817 174.700 -0.037 0.000 1.000 156 T CA -0.385 61.708 62.100 -0.012 0.000 0.978 156 T CB 1.648 70.516 68.868 -0.000 0.000 0.997 156 T HN 0.790 nan 8.240 nan 0.000 0.443 157 V N 2.678 122.571 119.914 -0.035 0.000 2.769 157 V HA 0.569 4.670 4.120 -0.031 0.000 0.312 157 V C -0.007 176.068 176.094 -0.031 0.000 1.061 157 V CA -1.165 61.083 62.300 -0.086 0.000 0.931 157 V CB 2.185 33.874 31.823 -0.223 0.000 1.010 157 V HN 0.742 nan 8.190 nan 0.000 0.433 158 R N 2.517 122.992 120.500 -0.043 0.000 2.196 158 R HA 0.708 5.030 4.340 -0.031 0.000 0.340 158 R C -0.426 175.873 176.300 -0.001 0.000 1.043 158 R CA 0.025 56.125 56.100 -0.000 0.000 0.883 158 R CB 0.721 31.018 30.300 -0.005 0.000 1.078 158 R HN 0.917 nan 8.270 nan 0.000 0.462 159 A N 4.144 127.008 122.820 0.073 0.000 2.423 159 A HA 0.437 4.739 4.320 -0.031 0.000 0.304 159 A C -0.937 176.755 177.584 0.181 0.000 1.104 159 A CA -1.077 51.029 52.037 0.115 0.000 0.757 159 A CB 1.205 20.337 19.000 0.220 0.000 1.313 159 A HN 0.771 nan 8.150 nan 0.000 0.423 160 N N 0.280 119.087 118.700 0.179 0.000 2.454 160 N HA 0.320 5.041 4.740 -0.031 0.000 0.254 160 N C -0.845 174.838 175.510 0.288 0.000 1.228 160 N CA 0.736 53.901 53.050 0.192 0.000 0.900 160 N CB 0.485 39.066 38.487 0.157 0.000 1.089 160 N HN 0.515 nan 8.380 nan 0.000 0.449 161 I N 0.784 121.485 120.570 0.218 0.000 2.512 161 I HA 0.263 4.415 4.170 -0.031 0.000 0.287 161 I C -0.423 175.754 176.117 0.101 0.000 1.069 161 I CA -0.945 60.431 61.300 0.127 0.000 1.056 161 I CB 1.893 39.946 38.000 0.088 0.000 1.229 161 I HN 0.377 nan 8.210 nan 0.000 0.429 162 A N 5.177 128.009 122.820 0.020 0.000 2.310 162 A HA 0.731 5.033 4.320 -0.031 0.000 0.300 162 A C 0.346 177.944 177.584 0.023 0.000 1.269 162 A CA -0.363 51.719 52.037 0.076 0.000 0.909 162 A CB 0.364 19.457 19.000 0.155 0.000 1.144 162 A HN 0.797 nan 8.150 nan 0.000 0.540 163 A N 4.126 127.013 122.820 0.113 0.000 2.343 163 A HA 0.524 4.825 4.320 -0.031 0.000 0.305 163 A C 0.107 177.746 177.584 0.092 0.000 1.308 163 A CA -0.328 51.781 52.037 0.121 0.000 0.949 163 A CB -0.500 18.575 19.000 0.125 0.000 1.148 163 A HN 0.769 nan 8.150 nan 0.000 0.545 164 I N 3.531 124.148 120.570 0.078 0.000 2.505 164 I HA 0.041 4.192 4.170 -0.031 0.000 0.287 164 I C 1.581 177.760 176.117 0.104 0.000 1.104 164 I CA 0.302 61.667 61.300 0.108 0.000 1.387 164 I CB 0.892 38.943 38.000 0.084 0.000 1.404 164 I HN 0.829 nan 8.210 nan 0.000 0.528 165 T N 1.248 115.856 114.554 0.090 0.000 3.015 165 T HA 0.277 4.608 4.350 -0.031 0.000 0.250 165 T C 0.576 175.320 174.700 0.074 0.000 1.057 165 T CA 0.015 62.145 62.100 0.050 0.000 1.066 165 T CB 0.358 69.245 68.868 0.032 0.000 0.959 165 T HN 0.540 nan 8.240 nan 0.000 0.488 166 E N 0.681 120.948 120.200 0.113 0.000 2.366 166 E HA 0.578 4.909 4.350 -0.031 0.000 0.278 166 E C -1.480 175.210 176.600 0.150 0.000 0.923 166 E CA -0.719 55.759 56.400 0.129 0.000 0.761 166 E CB 2.545 32.302 29.700 0.095 0.000 1.231 166 E HN 0.402 nan 8.360 nan 0.000 0.443 167 S N 1.118 116.926 115.700 0.180 0.000 2.567 167 S HA 0.526 4.978 4.470 -0.031 0.000 0.270 167 S C -1.814 172.906 174.600 0.200 0.000 1.152 167 S CA -1.019 57.279 58.200 0.163 0.000 0.835 167 S CB 2.179 65.428 63.200 0.082 0.000 1.115 167 S HN 0.435 nan 8.310 nan 0.000 0.459 168 D N 0.234 120.742 120.400 0.181 0.000 2.788 168 D HA 0.461 5.082 4.640 -0.031 0.000 0.247 168 D C -0.615 175.799 176.300 0.190 0.000 1.236 168 D CA -0.403 53.694 54.000 0.161 0.000 0.898 168 D CB 1.122 41.967 40.800 0.075 0.000 1.401 168 D HN 0.738 nan 8.370 nan 0.000 0.549 169 K N 1.931 122.469 120.400 0.229 0.000 3.130 169 K HA -0.265 4.036 4.320 -0.031 0.000 0.282 169 K C 0.382 177.159 176.600 0.294 0.000 1.145 169 K CA 0.630 57.058 56.287 0.235 0.000 0.831 169 K CB -1.315 31.268 32.500 0.139 0.000 1.226 169 K HN 0.440 nan 8.250 nan 0.000 0.478 170 F N 0.344 120.356 119.950 0.104 0.000 2.208 170 F HA 0.208 4.719 4.527 -0.028 0.000 0.282 170 F C 0.828 176.579 175.800 -0.081 0.000 1.071 170 F CA 0.390 58.390 58.000 -0.000 0.000 1.228 170 F CB 0.221 39.070 39.000 -0.251 0.000 1.088 170 F HN -0.061 nan 8.300 nan 0.000 0.512 171 F N 1.468 121.475 119.950 0.095 0.000 2.450 171 F HA 0.298 4.804 4.527 -0.033 0.000 0.339 171 F C 0.066 175.800 175.800 -0.110 0.000 1.146 171 F CA -0.298 57.584 58.000 -0.197 0.000 1.267 171 F CB 0.272 39.119 39.000 -0.255 0.000 1.178 171 F HN -0.275 nan 8.300 nan 0.000 0.585 172 I N 1.875 122.278 120.570 -0.279 0.000 2.433 172 I HA 0.155 4.306 4.170 -0.031 0.000 0.292 172 I C -0.255 175.477 176.117 -0.641 0.000 1.001 172 I CA -1.017 60.055 61.300 -0.381 0.000 1.119 172 I CB 1.480 39.300 38.000 -0.300 0.000 1.289 172 I HN 0.492 nan 8.210 nan 0.000 0.438 173 N N 4.481 122.525 118.700 -1.094 0.000 2.414 173 N HA 0.074 4.795 4.740 -0.031 0.000 0.268 173 N C 0.912 176.145 175.510 -0.462 0.000 1.286 173 N CA 1.494 53.902 53.050 -1.070 0.000 0.896 173 N CB 0.544 38.327 38.487 -1.175 0.000 1.093 173 N HN 0.882 nan 8.380 nan 0.000 0.480 174 G N 2.043 110.666 108.800 -0.295 0.000 2.148 174 G HA2 -0.327 3.614 3.960 -0.031 0.000 0.254 174 G HA3 -0.327 3.614 3.960 -0.031 0.000 0.254 174 G C 1.011 175.814 174.900 -0.161 0.000 0.981 174 G CA 0.901 45.910 45.100 -0.151 0.000 0.670 174 G HN 0.866 nan 8.290 nan 0.000 0.528 175 S N -0.169 115.355 115.700 -0.294 0.000 2.453 175 S HA 0.010 4.461 4.470 -0.031 0.000 0.231 175 S C 1.368 175.859 174.600 -0.181 0.000 1.005 175 S CA 1.339 59.376 58.200 -0.273 0.000 0.949 175 S CB -0.164 62.655 63.200 -0.634 0.000 0.774 175 S HN 1.616 nan 8.310 nan 0.000 0.510 176 N N 0.505 119.038 118.700 -0.278 0.000 2.901 176 N HA -0.112 4.609 4.740 -0.031 0.000 0.248 176 N C -0.497 174.740 175.510 -0.455 0.000 1.044 176 N CA 1.364 54.257 53.050 -0.261 0.000 0.847 176 N CB -1.826 36.592 38.487 -0.115 0.000 1.127 176 N HN 0.886 nan 8.380 nan 0.000 0.562 177 W N -0.977 120.123 121.300 -0.333 0.000 2.781 177 W HA 0.705 5.338 4.660 -0.045 0.000 0.345 177 W C 0.101 176.540 176.519 -0.134 0.000 1.085 177 W CA -0.671 56.483 57.345 -0.318 0.000 1.198 177 W CB 0.597 29.928 29.460 -0.215 0.000 1.423 177 W HN -0.080 nan 8.180 nan 0.000 0.532 178 E N 1.088 121.448 120.200 0.266 0.000 2.601 178 E HA 0.370 4.701 4.350 -0.031 0.000 0.219 178 E C 0.506 177.311 176.600 0.343 0.000 0.964 178 E CA 0.052 56.535 56.400 0.139 0.000 1.050 178 E CB 1.459 31.165 29.700 0.010 0.000 1.068 178 E HN 0.658 nan 8.360 nan 0.000 0.496 179 G N -0.084 109.006 108.800 0.483 0.000 2.550 179 G HA2 0.577 4.518 3.960 -0.031 0.000 0.293 179 G HA3 0.577 4.518 3.960 -0.031 0.000 0.293 179 G C -1.649 173.307 174.900 0.093 0.000 1.402 179 G CA -0.780 44.499 45.100 0.299 0.000 0.784 179 G HN 0.002 nan 8.290 nan 0.000 0.482 180 I N 0.134 120.685 120.570 -0.032 0.000 2.582 180 I HA 0.380 4.531 4.170 -0.031 0.000 0.292 180 I C -1.204 174.911 176.117 -0.004 0.000 1.066 180 I CA -0.808 60.406 61.300 -0.145 0.000 1.053 180 I CB 2.339 40.222 38.000 -0.196 0.000 1.241 180 I HN 0.357 nan 8.210 nan 0.000 0.421 181 L N 6.028 127.220 121.223 -0.053 0.000 2.283 181 L HA 0.567 4.888 4.340 -0.031 0.000 0.281 181 L C 0.305 177.109 176.870 -0.109 0.000 1.033 181 L CA 0.011 54.817 54.840 -0.055 0.000 0.848 181 L CB 0.848 42.754 42.059 -0.255 0.000 1.226 181 L HN 0.626 nan 8.230 nan 0.000 0.429 182 G N 5.233 114.015 108.800 -0.030 0.000 2.372 182 G HA2 0.356 4.297 3.960 -0.031 0.000 0.286 182 G HA3 0.356 4.297 3.960 -0.031 0.000 0.286 182 G C 0.442 175.314 174.900 -0.047 0.000 1.153 182 G CA -0.377 44.701 45.100 -0.037 0.000 0.985 182 G HN 0.740 nan 8.290 nan 0.000 0.429 183 L N 2.003 123.162 121.223 -0.107 0.000 2.607 183 L HA 0.265 4.587 4.340 -0.031 0.000 0.228 183 L C 1.866 178.712 176.870 -0.040 0.000 1.123 183 L CA -0.142 54.609 54.840 -0.149 0.000 0.890 183 L CB -0.032 41.748 42.059 -0.466 0.000 1.103 183 L HN 0.582 nan 8.230 nan 0.000 0.468 184 A N -0.879 121.899 122.820 -0.069 0.000 2.275 184 A HA 0.427 4.728 4.320 -0.031 0.000 0.282 184 A C -0.662 176.708 177.584 -0.357 0.000 1.275 184 A CA -0.132 51.711 52.037 -0.323 0.000 0.842 184 A CB 0.072 18.936 19.000 -0.226 0.000 1.280 184 A HN 0.087 nan 8.150 nan 0.000 0.508 185 Y N -1.904 118.281 120.300 -0.192 0.000 2.374 185 Y HA 0.438 4.970 4.550 -0.029 0.000 0.322 185 Y C 1.630 177.512 175.900 -0.030 0.000 1.275 185 Y CA 0.199 58.252 58.100 -0.077 0.000 1.307 185 Y CB 1.023 39.442 38.460 -0.068 0.000 1.282 185 Y HN 0.650 nan 8.280 nan 0.000 0.509 186 A N 0.284 123.222 122.820 0.197 0.000 2.019 186 A HA -0.206 4.096 4.320 -0.031 0.000 0.219 186 A C 1.974 179.615 177.584 0.096 0.000 1.164 186 A CA 1.793 53.901 52.037 0.118 0.000 0.644 186 A CB -0.750 18.315 19.000 0.108 0.000 0.805 186 A HN 0.957 nan 8.150 nan 0.000 0.449 187 E N 0.173 120.441 120.200 0.114 0.000 2.187 187 E HA -0.209 4.122 4.350 -0.031 0.000 0.199 187 E C 1.502 178.157 176.600 0.092 0.000 1.004 187 E CA 1.635 58.095 56.400 0.099 0.000 0.813 187 E CB -0.242 29.536 29.700 0.131 0.000 0.736 187 E HN 0.850 nan 8.360 nan 0.000 0.468 188 I N -2.677 117.923 120.570 0.049 0.000 3.941 188 I HA 0.398 4.549 4.170 -0.031 0.000 0.335 188 I C 0.463 176.579 176.117 -0.001 0.000 1.402 188 I CA -0.584 60.705 61.300 -0.018 0.000 1.112 188 I CB 0.449 38.297 38.000 -0.253 0.000 1.043 188 I HN -0.113 nan 8.210 nan 0.000 0.395 189 A N 2.035 124.878 122.820 0.038 0.000 2.407 189 A HA 0.560 4.862 4.320 -0.031 0.000 0.248 189 A C 0.110 177.734 177.584 0.066 0.000 1.082 189 A CA -0.292 51.784 52.037 0.065 0.000 0.785 189 A CB 0.368 19.415 19.000 0.079 0.000 1.020 189 A HN 0.355 nan 8.150 nan 0.000 0.489 190 R N 2.198 122.750 120.500 0.088 0.000 2.474 190 R HA 0.380 4.702 4.340 -0.031 0.000 0.295 190 R C -2.253 174.078 176.300 0.052 0.000 0.980 190 R CA -2.406 53.721 56.100 0.044 0.000 0.934 190 R CB 0.781 31.075 30.300 -0.011 0.000 1.101 190 R HN 0.528 nan 8.270 nan 0.000 0.469 191 P HA -0.000 nan 4.420 nan 0.000 0.245 191 P C -0.692 176.620 177.300 0.021 0.000 1.206 191 P CA 0.697 63.797 63.100 -0.001 0.000 0.781 191 P CB 0.456 32.153 31.700 -0.005 0.000 0.994 192 D N -2.122 118.298 120.400 0.034 0.000 2.792 192 D HA 0.041 4.662 4.640 -0.031 0.000 0.335 192 D C -0.075 176.253 176.300 0.045 0.000 1.353 192 D CA -0.607 53.416 54.000 0.038 0.000 0.839 192 D CB -0.401 40.417 40.800 0.031 0.000 1.396 192 D HN -0.306 nan 8.370 nan 0.000 0.479 193 D N -0.729 119.697 120.400 0.044 0.000 2.363 193 D HA -0.081 4.540 4.640 -0.031 0.000 0.226 193 D C 1.295 177.624 176.300 0.047 0.000 1.020 193 D CA 0.934 54.964 54.000 0.049 0.000 0.892 193 D CB -0.404 40.423 40.800 0.045 0.000 0.900 193 D HN 0.304 nan 8.370 nan 0.000 0.531 194 S N -0.456 115.268 115.700 0.040 0.000 2.489 194 S HA -0.021 4.430 4.470 -0.031 0.000 0.228 194 S C 0.895 175.520 174.600 0.043 0.000 0.995 194 S CA -0.512 57.710 58.200 0.036 0.000 0.934 194 S CB -0.482 62.735 63.200 0.029 0.000 0.771 194 S HN 0.202 nan 8.310 nan 0.000 0.522 195 L N 3.368 124.623 121.223 0.053 0.000 2.385 195 L HA 0.365 4.686 4.340 -0.031 0.000 0.285 195 L C 0.205 177.120 176.870 0.074 0.000 1.125 195 L CA -0.222 54.657 54.840 0.065 0.000 0.890 195 L CB -0.053 42.053 42.059 0.078 0.000 1.251 195 L HN 0.282 nan 8.230 nan 0.000 0.445 196 E N 6.407 126.645 120.200 0.063 0.000 2.493 196 E HA 0.056 4.387 4.350 -0.031 0.000 0.255 196 E C -2.129 174.521 176.600 0.083 0.000 0.999 196 E CA -1.311 55.126 56.400 0.062 0.000 0.934 196 E CB 0.556 30.276 29.700 0.034 0.000 0.940 196 E HN 0.431 nan 8.360 nan 0.000 0.473 197 P HA -0.030 nan 4.420 nan 0.000 0.272 197 P C -0.020 177.351 177.300 0.120 0.000 1.230 197 P CA -0.159 63.016 63.100 0.124 0.000 0.788 197 P CB 0.388 32.152 31.700 0.107 0.000 0.949 198 F N 1.540 121.492 119.950 0.004 0.000 2.065 198 F HA -0.260 4.250 4.527 -0.028 0.000 0.298 198 F C 2.012 177.775 175.800 -0.060 0.000 1.112 198 F CA 1.579 59.532 58.000 -0.079 0.000 1.212 198 F CB -0.632 38.235 39.000 -0.221 0.000 0.975 198 F HN 0.200 nan 8.300 nan 0.000 0.476 199 F N 1.344 121.248 119.950 -0.077 0.000 2.171 199 F HA -0.213 4.294 4.527 -0.033 0.000 0.300 199 F C 2.349 178.048 175.800 -0.168 0.000 1.090 199 F CA 2.037 59.941 58.000 -0.159 0.000 1.293 199 F CB -0.588 38.395 39.000 -0.029 0.000 1.013 199 F HN 0.051 nan 8.300 nan 0.000 0.486 200 D N -0.668 119.761 120.400 0.048 0.000 2.097 200 D HA -0.164 4.457 4.640 -0.031 0.000 0.195 200 D C 2.351 178.566 176.300 -0.141 0.000 0.989 200 D CA 1.751 55.755 54.000 0.007 0.000 0.827 200 D CB -0.211 40.628 40.800 0.066 0.000 0.966 200 D HN 0.262 nan 8.370 nan 0.000 0.456 201 S N 1.061 116.635 115.700 -0.210 0.000 2.370 201 S HA -0.162 4.289 4.470 -0.031 0.000 0.226 201 S C 1.962 176.334 174.600 -0.380 0.000 1.033 201 S CA 0.498 58.542 58.200 -0.260 0.000 1.011 201 S CB -0.326 62.719 63.200 -0.258 0.000 0.852 201 S HN 0.166 nan 8.310 nan 0.000 0.457 202 L N 1.999 122.850 121.223 -0.620 0.000 2.012 202 L HA -0.047 4.274 4.340 -0.031 0.000 0.210 202 L C 2.202 178.792 176.870 -0.467 0.000 1.073 202 L CA 1.667 56.114 54.840 -0.656 0.000 0.748 202 L CB -0.764 40.718 42.059 -0.962 0.000 0.891 202 L HN 0.139 nan 8.230 nan 0.000 0.431 203 V N -0.234 119.405 119.914 -0.460 0.000 2.358 203 V HA -0.273 3.828 4.120 -0.031 0.000 0.246 203 V C 2.600 178.586 176.094 -0.180 0.000 1.047 203 V CA 2.057 64.193 62.300 -0.274 0.000 1.035 203 V CB -0.667 31.065 31.823 -0.151 0.000 0.658 203 V HN 0.462 nan 8.190 nan 0.000 0.452 204 K N -0.375 119.926 120.400 -0.165 0.000 2.097 204 K HA -0.179 4.122 4.320 -0.031 0.000 0.206 204 K C 2.167 178.670 176.600 -0.160 0.000 1.049 204 K CA 1.443 57.653 56.287 -0.128 0.000 0.933 204 K CB -0.132 32.310 32.500 -0.096 0.000 0.717 204 K HN 0.538 nan 8.250 nan 0.000 0.442 205 Q N -0.041 119.645 119.800 -0.191 0.000 2.376 205 Q HA -0.011 4.311 4.340 -0.031 0.000 0.206 205 Q C 0.783 176.657 176.000 -0.210 0.000 0.921 205 Q CA 0.760 56.454 55.803 -0.183 0.000 0.911 205 Q CB 0.733 29.369 28.738 -0.170 0.000 1.032 205 Q HN 0.318 nan 8.270 nan 0.000 0.510 206 T N -3.900 110.516 114.554 -0.230 0.000 2.883 206 T HA 0.274 4.605 4.350 -0.031 0.000 0.284 206 T C -0.011 174.544 174.700 -0.242 0.000 1.041 206 T CA -0.740 61.231 62.100 -0.215 0.000 1.007 206 T CB 1.072 69.851 68.868 -0.149 0.000 1.220 206 T HN 0.060 nan 8.240 nan 0.000 0.552 207 H N -0.918 118.124 119.070 -0.048 0.000 2.538 207 H HA 0.438 4.975 4.556 -0.032 0.000 0.286 207 H C 0.194 175.513 175.328 -0.015 0.000 1.035 207 H CA -0.331 55.701 56.048 -0.026 0.000 1.169 207 H CB 0.051 29.805 29.762 -0.013 0.000 1.417 207 H HN 0.244 nan 8.280 nan 0.000 0.567 208 V N 3.295 123.233 119.914 0.040 0.000 2.493 208 V HA 0.007 4.108 4.120 -0.031 0.000 0.292 208 V C -1.778 174.354 176.094 0.063 0.000 1.016 208 V CA -1.423 60.901 62.300 0.039 0.000 1.097 208 V CB 0.505 32.298 31.823 -0.051 0.000 0.947 208 V HN 0.225 nan 8.190 nan 0.000 0.479 209 P HA -0.001 nan 4.420 nan 0.000 0.265 209 P C 0.012 177.440 177.300 0.213 0.000 1.187 209 P CA -0.071 63.119 63.100 0.151 0.000 0.766 209 P CB 0.266 32.066 31.700 0.165 0.000 0.820 210 N N 3.109 121.940 118.700 0.220 0.000 3.103 210 N HA 0.172 4.893 4.740 -0.031 0.000 0.305 210 N C -0.845 174.865 175.510 0.333 0.000 1.232 210 N CA 0.330 53.587 53.050 0.346 0.000 1.190 210 N CB -1.185 37.452 38.487 0.251 0.000 1.461 210 N HN 0.355 nan 8.380 nan 0.000 0.538 211 L N 1.575 123.039 121.223 0.401 0.000 2.672 211 L HA 0.576 4.897 4.340 -0.031 0.000 0.256 211 L C -1.850 175.167 176.870 0.245 0.000 0.946 211 L CA -0.919 54.019 54.840 0.162 0.000 0.889 211 L CB 1.052 43.157 42.059 0.077 0.000 1.441 211 L HN 0.129 nan 8.230 nan 0.000 0.418 212 F N 1.298 121.196 119.950 -0.086 0.000 2.645 212 F HA 0.916 5.424 4.527 -0.033 0.000 0.310 212 F C -1.110 174.620 175.800 -0.117 0.000 1.102 212 F CA -0.386 57.554 58.000 -0.100 0.000 0.952 212 F CB 1.717 40.597 39.000 -0.201 0.000 1.326 212 F HN 0.489 nan 8.300 nan 0.000 0.456 213 S N 1.815 117.539 115.700 0.040 0.000 2.569 213 S HA 0.861 5.312 4.470 -0.031 0.000 0.280 213 S C -1.633 172.997 174.600 0.051 0.000 1.111 213 S CA -0.865 57.247 58.200 -0.146 0.000 0.887 213 S CB 1.930 64.863 63.200 -0.445 0.000 1.095 213 S HN 0.884 nan 8.310 nan 0.000 0.476 214 L N 1.718 122.940 121.223 -0.002 0.000 2.376 214 L HA 0.546 4.867 4.340 -0.031 0.000 0.275 214 L C -0.471 176.462 176.870 0.106 0.000 0.987 214 L CA -0.388 54.494 54.840 0.070 0.000 0.828 214 L CB 2.051 44.151 42.059 0.067 0.000 1.249 214 L HN 0.792 nan 8.230 nan 0.000 0.409 215 Q N 4.974 124.860 119.800 0.143 0.000 2.425 215 Q HA 0.486 4.807 4.340 -0.031 0.000 0.254 215 Q C -1.550 174.419 176.000 -0.051 0.000 1.032 215 Q CA -0.540 55.339 55.803 0.126 0.000 0.798 215 Q CB 1.075 29.884 28.738 0.119 0.000 1.210 215 Q HN 0.616 nan 8.270 nan 0.000 0.491 216 L N 3.194 124.333 121.223 -0.139 0.000 2.275 216 L HA 0.352 4.674 4.340 -0.031 0.000 0.288 216 L C 0.385 177.199 176.870 -0.092 0.000 1.046 216 L CA -0.697 53.932 54.840 -0.352 0.000 0.805 216 L CB 1.243 42.916 42.059 -0.643 0.000 1.193 216 L HN 0.785 nan 8.230 nan 0.000 0.426 217 c N 1.501 120.119 118.600 0.030 0.000 2.935 217 c HA 0.420 4.971 4.570 -0.031 0.000 0.308 217 c C 1.424 175.595 174.090 0.134 0.000 1.263 217 c CA 0.366 56.743 56.329 0.079 0.000 1.738 217 c CB -0.326 42.219 42.510 0.059 0.000 2.237 217 c HN 1.177 nan 8.230 nan 0.000 0.600 218 G N 1.136 110.094 108.800 0.264 0.000 2.525 218 G HA2 0.032 3.973 3.960 -0.031 0.000 0.248 218 G HA3 0.032 3.973 3.960 -0.031 0.000 0.248 218 G C 0.641 175.614 174.900 0.121 0.000 1.238 218 G CA 0.140 45.364 45.100 0.207 0.000 0.926 218 G HN 0.785 nan 8.290 nan 0.000 0.574 219 A N -0.801 122.090 122.820 0.118 0.000 1.941 219 A HA 0.735 5.036 4.320 -0.031 0.000 0.214 219 A C 2.351 179.997 177.584 0.104 0.000 1.368 219 A CA 2.055 54.165 52.037 0.121 0.000 0.651 219 A CB -0.625 18.503 19.000 0.213 0.000 1.064 219 A HN 3.040 nan 8.150 nan 0.000 0.492 220 G N -1.473 107.440 108.800 0.188 0.000 2.977 220 G HA2 -0.034 3.907 3.960 -0.031 0.000 0.686 220 G HA3 -0.034 3.907 3.960 -0.031 0.000 0.686 220 G C -0.517 174.487 174.900 0.173 0.000 1.088 220 G CA 0.031 45.223 45.100 0.153 0.000 0.845 220 G HN 0.603 nan 8.290 nan 0.000 0.565 229 L N 3.700 124.932 121.223 0.015 0.000 2.559 229 L HA 0.329 4.650 4.340 -0.031 0.000 0.282 229 L C 1.321 178.215 176.870 0.040 0.000 1.232 229 L CA 0.599 55.453 54.840 0.022 0.000 0.885 229 L CB 0.582 42.648 42.059 0.012 0.000 1.131 229 L HN 0.935 nan 8.230 nan 0.000 0.498 230 A N 3.253 126.111 122.820 0.064 0.000 2.540 230 A HA 0.254 4.555 4.320 -0.031 0.000 0.239 230 A C 0.495 178.104 177.584 0.041 0.000 1.061 230 A CA -0.086 52.007 52.037 0.094 0.000 0.758 230 A CB 0.084 19.184 19.000 0.167 0.000 0.991 230 A HN 0.770 nan 8.150 nan 0.000 0.502 231 S N 1.394 117.108 115.700 0.023 0.000 2.562 231 S HA 0.585 5.036 4.470 -0.031 0.000 0.275 231 S C 0.074 174.653 174.600 -0.036 0.000 1.281 231 S CA -0.042 58.148 58.200 -0.016 0.000 1.045 231 S CB 0.919 64.112 63.200 -0.013 0.000 0.962 231 S HN 1.817 nan 8.310 nan 0.000 0.503 232 V N -0.321 119.533 119.914 -0.100 0.000 3.019 232 V HA 1.044 5.145 4.120 -0.031 0.000 0.317 232 V C 0.363 176.429 176.094 -0.047 0.000 1.094 232 V CA -0.372 61.880 62.300 -0.080 0.000 1.000 232 V CB 1.207 32.911 31.823 -0.198 0.000 1.060 232 V HN 1.228 nan 8.190 nan 0.000 0.443 233 G N -1.035 107.821 108.800 0.093 0.000 2.680 233 G HA2 0.935 4.876 3.960 -0.031 0.000 0.290 233 G HA3 0.935 4.876 3.960 -0.031 0.000 0.290 233 G C -0.470 174.545 174.900 0.192 0.000 1.355 233 G CA -0.343 44.815 45.100 0.097 0.000 0.903 233 G HN 1.691 nan 8.290 nan 0.000 0.474 234 G N -1.334 107.522 108.800 0.093 0.000 2.340 234 G HA2 0.584 4.525 3.960 -0.031 0.000 0.299 234 G HA3 0.584 4.525 3.960 -0.031 0.000 0.299 234 G C -1.380 173.519 174.900 -0.002 0.000 1.291 234 G CA -0.112 45.000 45.100 0.019 0.000 0.841 234 G HN 1.185 nan 8.290 nan 0.000 0.500 235 S N -0.269 115.424 115.700 -0.012 0.000 2.547 235 S HA 0.651 5.102 4.470 -0.031 0.000 0.281 235 S C -0.548 174.068 174.600 0.027 0.000 1.118 235 S CA -0.505 57.703 58.200 0.014 0.000 0.947 235 S CB 1.706 64.919 63.200 0.022 0.000 1.053 235 S HN 0.778 nan 8.310 nan 0.000 0.482 236 M N 4.721 124.339 119.600 0.029 0.000 2.072 236 M HA 0.492 4.953 4.480 -0.031 0.000 0.331 236 M C -1.735 174.603 176.300 0.063 0.000 1.004 236 M CA -0.692 54.633 55.300 0.041 0.000 0.952 236 M CB 0.240 32.834 32.600 -0.010 0.000 1.511 236 M HN 0.457 nan 8.290 nan 0.000 0.422 237 I N 6.932 127.542 120.570 0.066 0.000 2.297 237 I HA 0.329 4.480 4.170 -0.031 0.000 0.291 237 I C -0.271 175.867 176.117 0.035 0.000 1.033 237 I CA -0.431 60.858 61.300 -0.018 0.000 1.253 237 I CB 0.530 38.423 38.000 -0.178 0.000 1.396 237 I HN 0.743 nan 8.210 nan 0.000 0.476 238 I N 4.998 125.633 120.570 0.108 0.000 2.331 238 I HA 0.445 4.596 4.170 -0.031 0.000 0.292 238 I C 1.069 177.328 176.117 0.237 0.000 0.998 238 I CA 0.084 61.527 61.300 0.238 0.000 1.267 238 I CB 1.510 39.665 38.000 0.258 0.000 1.386 238 I HN 0.864 nan 8.210 nan 0.000 0.476 239 G N 3.823 112.791 108.800 0.280 0.000 2.141 239 G HA2 -0.031 3.911 3.960 -0.031 0.000 0.231 239 G HA3 -0.031 3.911 3.960 -0.031 0.000 0.231 239 G C 0.170 175.227 174.900 0.262 0.000 0.984 239 G CA -0.231 45.035 45.100 0.277 0.000 0.660 239 G HN 1.223 nan 8.290 nan 0.000 0.525 240 G N -1.308 107.528 108.800 0.061 0.000 2.340 240 G HA2 0.567 4.508 3.960 -0.031 0.000 0.299 240 G HA3 0.567 4.508 3.960 -0.031 0.000 0.299 240 G C -1.509 173.240 174.900 -0.251 0.000 1.291 240 G CA -0.423 44.683 45.100 0.011 0.000 0.841 240 G HN 0.783 nan 8.290 nan 0.000 0.500 241 I N 1.075 121.593 120.570 -0.086 0.000 2.406 241 I HA 0.306 4.457 4.170 -0.031 0.000 0.290 241 I C -1.189 174.955 176.117 0.045 0.000 0.999 241 I CA -0.640 60.641 61.300 -0.031 0.000 1.124 241 I CB 2.097 40.083 38.000 -0.022 0.000 1.289 241 I HN 0.345 nan 8.210 nan 0.000 0.441 242 D N 5.717 126.146 120.400 0.048 0.000 2.396 242 D HA 0.151 4.772 4.640 -0.031 0.000 0.225 242 D C 1.044 177.367 176.300 0.038 0.000 1.121 242 D CA -0.114 53.959 54.000 0.121 0.000 0.853 242 D CB 0.672 41.491 40.800 0.032 0.000 1.043 242 D HN 0.497 nan 8.370 nan 0.000 0.500 243 H N 1.589 120.713 119.070 0.091 0.000 2.545 243 H HA -0.080 4.457 4.556 -0.031 0.000 0.282 243 H C 1.708 176.843 175.328 -0.321 0.000 1.020 243 H CA 0.947 56.907 56.048 -0.145 0.000 1.243 243 H CB 0.416 30.109 29.762 -0.113 0.000 1.377 243 H HN 0.377 nan 8.280 nan 0.000 0.581 244 S N 0.501 116.155 115.700 -0.076 0.000 2.522 244 S HA 0.019 4.470 4.470 -0.031 0.000 0.227 244 S C 1.853 176.346 174.600 -0.177 0.000 0.986 244 S CA 0.059 58.191 58.200 -0.114 0.000 0.929 244 S CB -0.349 62.825 63.200 -0.043 0.000 0.769 244 S HN 0.294 nan 8.310 nan 0.000 0.529 245 L N 0.360 121.420 121.223 -0.271 0.000 2.558 245 L HA 0.302 4.623 4.340 -0.031 0.000 0.225 245 L C 0.489 177.203 176.870 -0.259 0.000 1.128 245 L CA -0.060 54.561 54.840 -0.365 0.000 0.868 245 L CB -0.440 41.176 42.059 -0.738 0.000 1.006 245 L HN 0.589 nan 8.230 nan 0.000 0.454 246 Y N -2.099 118.036 120.300 -0.274 0.000 2.644 246 Y HA 0.670 5.200 4.550 -0.034 0.000 0.338 246 Y C -0.424 175.464 175.900 -0.020 0.000 1.119 246 Y CA -1.483 56.555 58.100 -0.105 0.000 1.060 246 Y CB 1.071 39.522 38.460 -0.015 0.000 1.294 246 Y HN -0.103 nan 8.280 nan 0.000 0.472 247 T N -0.777 113.860 114.554 0.138 0.000 2.907 247 T HA 0.778 5.110 4.350 -0.031 0.000 0.292 247 T C 0.315 175.137 174.700 0.203 0.000 1.043 247 T CA -0.218 61.917 62.100 0.058 0.000 1.003 247 T CB 1.081 69.975 68.868 0.044 0.000 1.084 247 T HN 2.326 nan 8.240 nan 0.000 0.483 248 G N 1.748 110.632 108.800 0.140 0.000 2.593 248 G HA2 -0.085 3.856 3.960 -0.031 0.000 0.237 248 G HA3 -0.085 3.856 3.960 -0.031 0.000 0.237 248 G C -0.194 174.845 174.900 0.232 0.000 1.312 248 G CA -0.307 44.891 45.100 0.163 0.000 0.896 248 G HN 1.290 nan 8.290 nan 0.000 0.574 249 S N -0.347 115.459 115.700 0.176 0.000 2.586 249 S HA 0.600 5.052 4.470 -0.031 0.000 0.274 249 S C 0.454 175.041 174.600 -0.022 0.000 1.281 249 S CA -0.497 57.746 58.200 0.071 0.000 1.035 249 S CB 1.381 64.575 63.200 -0.011 0.000 0.962 249 S HN 0.626 nan 8.310 nan 0.000 0.512 250 L N 2.628 123.713 121.223 -0.231 0.000 2.265 250 L HA 0.350 4.671 4.340 -0.031 0.000 0.288 250 L C -1.109 175.346 176.870 -0.692 0.000 1.058 250 L CA -0.291 54.251 54.840 -0.497 0.000 0.809 250 L CB 0.484 42.173 42.059 -0.615 0.000 1.179 250 L HN 0.675 nan 8.230 nan 0.000 0.429 251 W N 3.246 124.092 121.300 -0.756 0.000 2.478 251 W HA 0.414 5.054 4.660 -0.033 0.000 0.318 251 W C -0.651 175.234 176.519 -1.056 0.000 1.062 251 W CA -0.184 56.574 57.345 -0.978 0.000 1.210 251 W CB 1.142 29.684 29.460 -1.530 0.000 1.325 251 W HN 0.247 nan 8.180 nan 0.000 0.496 252 Y N 1.766 121.918 120.300 -0.246 0.000 2.360 252 Y HA 0.490 5.021 4.550 -0.031 0.000 0.337 252 Y C 0.591 176.692 175.900 0.336 0.000 1.039 252 Y CA -0.671 57.429 58.100 -0.001 0.000 1.109 252 Y CB 2.090 40.513 38.460 -0.062 0.000 1.201 252 Y HN 0.136 nan 8.280 nan 0.000 0.458 253 T N 4.905 119.791 114.554 0.553 0.000 2.856 253 T HA 0.500 4.832 4.350 -0.031 0.000 0.283 253 T C -2.853 172.014 174.700 0.279 0.000 1.008 253 T CA -2.638 59.731 62.100 0.450 0.000 0.997 253 T CB 1.069 70.159 68.868 0.371 0.000 0.992 253 T HN 0.242 nan 8.240 nan 0.000 0.454 254 P HA 0.296 nan 4.420 nan 0.000 0.271 254 P C -0.513 176.883 177.300 0.160 0.000 1.216 254 P CA -0.236 62.957 63.100 0.155 0.000 0.776 254 P CB 0.306 32.080 31.700 0.124 0.000 0.881 255 I N 3.510 124.175 120.570 0.158 0.000 2.363 255 I HA 0.137 4.288 4.170 -0.031 0.000 0.292 255 I C 1.945 178.153 176.117 0.151 0.000 1.075 255 I CA 0.033 61.450 61.300 0.194 0.000 1.333 255 I CB 0.444 38.588 38.000 0.240 0.000 1.415 255 I HN 0.430 nan 8.210 nan 0.000 0.502 256 R N 5.720 126.322 120.500 0.170 0.000 2.092 256 R HA 0.013 4.335 4.340 -0.031 0.000 0.231 256 R C 0.715 177.078 176.300 0.105 0.000 1.119 256 R CA 1.197 57.378 56.100 0.135 0.000 0.970 256 R CB 0.285 30.680 30.300 0.158 0.000 0.864 256 R HN 0.630 nan 8.270 nan 0.000 0.440 257 R N -0.234 120.363 120.500 0.161 0.000 2.594 257 R HA 0.093 4.414 4.340 -0.031 0.000 0.265 257 R C -1.680 174.712 176.300 0.153 0.000 1.070 257 R CA -0.508 55.637 56.100 0.075 0.000 0.909 257 R CB 1.490 31.756 30.300 -0.056 0.000 1.243 257 R HN 0.046 nan 8.270 nan 0.000 0.455 258 E N 4.695 124.821 120.200 -0.123 0.000 1.856 258 E HA 0.099 4.430 4.350 -0.031 0.000 0.263 258 E C -0.275 176.262 176.600 -0.105 0.000 1.137 258 E CA 0.002 56.086 56.400 -0.527 0.000 1.007 258 E CB 0.267 29.352 29.700 -1.026 0.000 1.117 258 E HN 0.467 nan 8.360 nan 0.000 0.438 259 W N 1.430 122.675 121.300 -0.092 0.000 4.502 259 W HA 0.188 4.830 4.660 -0.029 0.000 0.167 259 W C -0.266 176.218 176.519 -0.057 0.000 3.423 259 W CA -0.339 56.988 57.345 -0.029 0.000 1.274 259 W CB -0.653 28.781 29.460 -0.043 0.000 2.073 259 W HN 0.011 nan 8.180 nan 0.000 0.398 260 Y N 0.943 120.937 120.300 -0.510 0.000 2.258 260 Y HA 0.192 4.723 4.550 -0.032 0.000 0.345 260 Y C 0.092 175.888 175.900 -0.172 0.000 1.303 260 Y CA -0.026 57.811 58.100 -0.438 0.000 1.537 260 Y CB -0.049 37.994 38.460 -0.695 0.000 1.383 260 Y HN -0.129 nan 8.280 nan 0.000 0.606 261 Y N 0.904 121.372 120.300 0.279 0.000 2.530 261 Y HA 0.074 4.606 4.550 -0.029 0.000 0.340 261 Y C 0.493 176.531 175.900 0.230 0.000 1.247 261 Y CA -0.237 58.051 58.100 0.313 0.000 1.727 261 Y CB -0.443 38.226 38.460 0.349 0.000 1.613 261 Y HN 0.425 nan 8.280 nan 0.000 0.464 262 E N 2.978 123.377 120.200 0.333 0.000 2.289 262 E HA 0.444 4.776 4.350 -0.031 0.000 0.278 262 E C -0.674 176.077 176.600 0.252 0.000 1.032 262 E CA -0.527 56.044 56.400 0.285 0.000 0.854 262 E CB 0.798 30.769 29.700 0.452 0.000 1.046 262 E HN 0.433 nan 8.360 nan 0.000 0.409 263 V N 1.586 121.613 119.914 0.189 0.000 3.156 263 V HA 0.616 4.718 4.120 -0.031 0.000 0.311 263 V C -0.781 175.380 176.094 0.112 0.000 1.208 263 V CA -1.051 61.339 62.300 0.150 0.000 1.063 263 V CB 1.845 33.748 31.823 0.133 0.000 1.098 263 V HN 0.520 nan 8.190 nan 0.000 0.452 264 I N 1.673 122.290 120.570 0.078 0.000 2.466 264 I HA 0.529 4.681 4.170 -0.031 0.000 0.289 264 I C -0.539 175.582 176.117 0.007 0.000 1.026 264 I CA -0.609 60.728 61.300 0.062 0.000 1.078 264 I CB 1.529 39.571 38.000 0.070 0.000 1.249 264 I HN 0.600 nan 8.210 nan 0.000 0.429 265 I N 6.344 126.924 120.570 0.017 0.000 2.353 265 I HA 0.211 4.362 4.170 -0.031 0.000 0.293 265 I C 1.191 177.332 176.117 0.040 0.000 0.992 265 I CA -0.342 60.932 61.300 -0.043 0.000 1.268 265 I CB 1.872 39.825 38.000 -0.077 0.000 1.387 265 I HN 0.480 nan 8.210 nan 0.000 0.478 266 V N 3.148 123.054 119.914 -0.014 0.000 3.565 266 V HA 0.382 4.483 4.120 -0.031 0.000 0.260 266 V C 0.357 176.471 176.094 0.035 0.000 1.231 266 V CA 0.262 62.590 62.300 0.047 0.000 1.100 266 V CB -0.463 31.362 31.823 0.004 0.000 0.807 266 V HN 0.964 nan 8.190 nan 0.000 0.454 267 R N -0.388 120.012 120.500 -0.167 0.000 2.765 267 R HA 0.716 5.037 4.340 -0.031 0.000 0.277 267 R C -1.814 174.183 176.300 -0.505 0.000 1.028 267 R CA -0.092 55.806 56.100 -0.336 0.000 0.860 267 R CB 1.871 31.983 30.300 -0.313 0.000 1.270 267 R HN 0.587 nan 8.270 nan 0.000 0.484 268 V N -0.467 119.118 119.914 -0.549 0.000 2.841 268 V HA 0.706 4.807 4.120 -0.031 0.000 0.310 268 V C -1.374 174.635 176.094 -0.142 0.000 1.090 268 V CA -0.338 61.772 62.300 -0.318 0.000 0.930 268 V CB 2.259 33.827 31.823 -0.425 0.000 1.014 268 V HN 0.939 nan 8.190 nan 0.000 0.425 269 E N 5.496 125.668 120.200 -0.047 0.000 2.288 269 E HA 0.619 4.950 4.350 -0.031 0.000 0.268 269 E C -1.374 175.225 176.600 -0.003 0.000 0.885 269 E CA -0.936 55.453 56.400 -0.018 0.000 0.767 269 E CB 2.506 32.216 29.700 0.016 0.000 1.220 269 E HN 0.638 nan 8.360 nan 0.000 0.427 270 I N 2.722 123.296 120.570 0.007 0.000 2.389 270 I HA 0.203 4.354 4.170 -0.031 0.000 0.288 270 I C 0.000 176.145 176.117 0.046 0.000 0.999 270 I CA -0.821 60.498 61.300 0.033 0.000 1.129 270 I CB 0.786 38.802 38.000 0.026 0.000 1.288 270 I HN 0.587 nan 8.210 nan 0.000 0.444 271 N N 5.039 123.783 118.700 0.073 0.000 2.705 271 N HA -0.210 4.511 4.740 -0.031 0.000 0.255 271 N C 1.224 176.758 175.510 0.041 0.000 1.008 271 N CA 1.337 54.428 53.050 0.068 0.000 0.742 271 N CB -0.735 37.797 38.487 0.075 0.000 0.906 271 N HN 1.126 nan 8.380 nan 0.000 0.541 272 G N -1.304 107.515 108.800 0.031 0.000 2.189 272 G HA2 -0.377 3.564 3.960 -0.031 0.000 0.267 272 G HA3 -0.377 3.564 3.960 -0.031 0.000 0.267 272 G C -0.028 174.872 174.900 -0.001 0.000 0.975 272 G CA 0.874 45.984 45.100 0.016 0.000 0.644 272 G HN 0.746 nan 8.290 nan 0.000 0.537 273 Q N 1.171 120.972 119.800 0.001 0.000 2.331 273 Q HA 0.528 4.849 4.340 -0.031 0.000 0.257 273 Q C -0.232 175.754 176.000 -0.024 0.000 0.957 273 Q CA -0.637 55.159 55.803 -0.012 0.000 0.923 273 Q CB 0.986 29.721 28.738 -0.005 0.000 1.212 273 Q HN 0.218 nan 8.270 nan 0.000 0.443 274 D N 3.652 124.027 120.400 -0.043 0.000 2.450 274 D HA -0.054 4.567 4.640 -0.031 0.000 0.247 274 D C 0.561 176.851 176.300 -0.017 0.000 1.162 274 D CA 0.371 54.339 54.000 -0.054 0.000 0.879 274 D CB 0.824 41.578 40.800 -0.076 0.000 1.163 274 D HN 0.805 nan 8.370 nan 0.000 0.472 275 L N 3.277 124.507 121.223 0.012 0.000 2.362 275 L HA -0.073 4.248 4.340 -0.031 0.000 0.219 275 L C 1.181 178.082 176.870 0.051 0.000 1.134 275 L CA 0.479 55.349 54.840 0.050 0.000 0.807 275 L CB -0.384 41.746 42.059 0.118 0.000 0.927 275 L HN 0.625 nan 8.230 nan 0.000 0.447 276 K N 0.233 120.662 120.400 0.048 0.000 3.096 276 K HA -0.180 4.122 4.320 -0.031 0.000 0.266 276 K C -0.247 176.346 176.600 -0.012 0.000 1.043 276 K CA 0.570 56.863 56.287 0.010 0.000 0.758 276 K CB -1.362 31.129 32.500 -0.015 0.000 1.260 276 K HN 0.316 nan 8.250 nan 0.000 0.481 277 M N 0.417 120.010 119.600 -0.011 0.000 2.478 277 M HA 0.174 4.636 4.480 -0.031 0.000 0.327 277 M C 0.394 176.546 176.300 -0.247 0.000 1.187 277 M CA -0.844 54.350 55.300 -0.178 0.000 1.022 277 M CB 1.005 33.402 32.600 -0.338 0.000 1.629 277 M HN 0.014 nan 8.290 nan 0.000 0.461 278 D N 1.347 121.608 120.400 -0.232 0.000 2.533 278 D HA -0.041 4.580 4.640 -0.031 0.000 0.236 278 D C 1.014 177.114 176.300 -0.334 0.000 1.137 278 D CA -0.066 53.810 54.000 -0.206 0.000 0.867 278 D CB 0.970 41.671 40.800 -0.166 0.000 1.170 278 D HN 0.852 nan 8.370 nan 0.000 0.474 279 c N 3.699 122.178 118.600 -0.202 0.000 2.437 279 c HA 0.039 4.590 4.570 -0.031 0.000 0.283 279 c C 2.073 176.090 174.090 -0.122 0.000 1.424 279 c CA -0.208 56.032 56.329 -0.148 0.000 1.782 279 c CB -0.623 41.935 42.510 0.080 0.000 1.833 279 c HN 0.604 nan 8.230 nan 0.000 0.532 280 K N 1.081 121.412 120.400 -0.115 0.000 2.152 280 K HA -0.119 4.183 4.320 -0.031 0.000 0.206 280 K C 2.108 178.668 176.600 -0.066 0.000 1.048 280 K CA 1.528 57.784 56.287 -0.052 0.000 0.933 280 K CB -0.169 32.301 32.500 -0.049 0.000 0.721 280 K HN 0.590 nan 8.250 nan 0.000 0.447 281 E N 0.174 120.236 120.200 -0.229 0.000 2.153 281 E HA -0.172 4.159 4.350 -0.031 0.000 0.194 281 E C 1.861 178.428 176.600 -0.054 0.000 0.988 281 E CA 1.229 57.502 56.400 -0.213 0.000 0.811 281 E CB -0.212 29.279 29.700 -0.348 0.000 0.746 281 E HN 0.432 nan 8.360 nan 0.000 0.466 282 Y N 1.016 121.345 120.300 0.048 0.000 2.421 282 Y HA -0.031 4.500 4.550 -0.031 0.000 0.292 282 Y C 1.334 177.273 175.900 0.065 0.000 1.136 282 Y CA 0.631 58.758 58.100 0.046 0.000 1.255 282 Y CB -0.157 38.309 38.460 0.010 0.000 0.991 282 Y HN 0.043 nan 8.280 nan 0.000 0.552 283 N N -1.084 117.739 118.700 0.205 0.000 2.401 283 N HA 0.008 4.729 4.740 -0.031 0.000 0.264 283 N C -1.098 174.520 175.510 0.179 0.000 1.238 283 N CA -0.111 53.038 53.050 0.164 0.000 0.889 283 N CB 0.122 38.694 38.487 0.141 0.000 1.196 283 N HN 0.296 nan 8.380 nan 0.000 0.511 284 Y N 2.595 122.923 120.300 0.046 0.000 2.417 284 Y HA 0.154 4.685 4.550 -0.031 0.000 0.336 284 Y C 0.655 176.576 175.900 0.035 0.000 0.961 284 Y CA -0.656 57.464 58.100 0.033 0.000 1.215 284 Y CB 0.595 39.062 38.460 0.010 0.000 1.120 284 Y HN 0.025 nan 8.280 nan 0.000 0.499 285 D N 4.651 124.870 120.400 -0.301 0.000 2.369 285 D HA 0.084 4.705 4.640 -0.031 0.000 0.211 285 D C -0.466 175.857 176.300 0.039 0.000 1.077 285 D CA 0.022 53.945 54.000 -0.127 0.000 0.842 285 D CB 0.347 41.039 40.800 -0.178 0.000 0.947 285 D HN 0.668 nan 8.370 nan 0.000 0.509 286 K N -1.759 118.660 120.400 0.032 0.000 2.658 286 K HA 0.516 4.817 4.320 -0.031 0.000 0.293 286 K C -1.691 174.929 176.600 0.034 0.000 1.026 286 K CA -0.848 55.487 56.287 0.080 0.000 0.871 286 K CB 1.192 33.755 32.500 0.105 0.000 1.524 286 K HN -0.176 nan 8.250 nan 0.000 0.400 287 S N 0.883 116.616 115.700 0.054 0.000 2.557 287 S HA 0.669 5.120 4.470 -0.031 0.000 0.291 287 S C -0.686 173.932 174.600 0.029 0.000 1.116 287 S CA -0.855 57.365 58.200 0.033 0.000 0.992 287 S CB 0.698 63.934 63.200 0.060 0.000 1.028 287 S HN 0.587 nan 8.310 nan 0.000 0.484 288 I N -0.664 119.904 120.570 -0.003 0.000 2.934 288 I HA 0.799 4.950 4.170 -0.031 0.000 0.306 288 I C -1.353 174.825 176.117 0.102 0.000 1.110 288 I CA -1.251 60.071 61.300 0.038 0.000 1.019 288 I CB 1.902 39.844 38.000 -0.096 0.000 1.227 288 I HN 0.271 nan 8.210 nan 0.000 0.434 289 V N 2.823 122.858 119.914 0.201 0.000 2.350 289 V HA 0.407 4.508 4.120 -0.031 0.000 0.276 289 V C -0.925 175.320 176.094 0.251 0.000 1.028 289 V CA 0.060 62.495 62.300 0.225 0.000 0.860 289 V CB 0.873 32.838 31.823 0.236 0.000 0.990 289 V HN 0.743 nan 8.190 nan 0.000 0.453 290 D N 2.895 123.397 120.400 0.170 0.000 2.402 290 D HA 0.225 4.846 4.640 -0.031 0.000 0.252 290 D C 1.067 177.420 176.300 0.090 0.000 1.294 290 D CA -0.091 53.985 54.000 0.127 0.000 0.948 290 D CB 1.902 42.752 40.800 0.082 0.000 1.202 290 D HN 0.476 nan 8.370 nan 0.000 0.561 291 S N 1.350 117.086 115.700 0.060 0.000 2.507 291 S HA 0.005 4.456 4.470 -0.031 0.000 0.235 291 S C 1.691 176.306 174.600 0.025 0.000 0.988 291 S CA 0.578 58.796 58.200 0.030 0.000 0.944 291 S CB 0.071 63.247 63.200 -0.040 0.000 0.762 291 S HN 0.394 nan 8.310 nan 0.000 0.526 292 G N 0.274 109.076 108.800 0.003 0.000 3.314 292 G HA2 0.365 4.306 3.960 -0.031 0.000 0.238 292 G HA3 0.365 4.306 3.960 -0.031 0.000 0.238 292 G C -0.101 174.804 174.900 0.007 0.000 1.184 292 G CA -0.199 44.886 45.100 -0.025 0.000 0.806 292 G HN 0.450 nan 8.290 nan 0.000 0.536 293 T N -0.331 114.245 114.554 0.037 0.000 2.848 293 T HA 0.351 4.683 4.350 -0.031 0.000 0.285 293 T C 1.217 175.954 174.700 0.061 0.000 0.995 293 T CA -0.381 61.745 62.100 0.042 0.000 0.970 293 T CB 2.039 70.926 68.868 0.031 0.000 0.976 293 T HN -0.035 nan 8.240 nan 0.000 0.441 294 T N 2.990 117.581 114.554 0.061 0.000 2.732 294 T HA -0.007 4.324 4.350 -0.031 0.000 0.261 294 T C 1.091 175.827 174.700 0.060 0.000 1.040 294 T CA 0.996 63.140 62.100 0.073 0.000 1.145 294 T CB -0.078 68.829 68.868 0.065 0.000 0.866 294 T HN 0.395 nan 8.240 nan 0.000 0.427 295 N N 1.069 119.787 118.700 0.031 0.000 2.434 295 N HA 0.373 5.094 4.740 -0.031 0.000 0.266 295 N C -0.731 174.783 175.510 0.006 0.000 1.223 295 N CA -0.738 52.313 53.050 0.003 0.000 0.972 295 N CB 0.325 38.791 38.487 -0.035 0.000 1.207 295 N HN 0.101 nan 8.380 nan 0.000 0.525 296 L N 1.139 122.355 121.223 -0.012 0.000 2.315 296 L HA 0.278 4.600 4.340 -0.031 0.000 0.283 296 L C -0.229 176.628 176.870 -0.023 0.000 1.089 296 L CA 0.108 54.944 54.840 -0.007 0.000 0.833 296 L CB -0.108 41.944 42.059 -0.011 0.000 1.170 296 L HN 0.336 nan 8.230 nan 0.000 0.442 297 R N 6.071 126.562 120.500 -0.015 0.000 2.393 297 R HA 0.696 5.018 4.340 -0.031 0.000 0.310 297 R C -1.240 175.062 176.300 0.004 0.000 0.968 297 R CA -0.745 55.336 56.100 -0.032 0.000 0.867 297 R CB 1.363 31.634 30.300 -0.049 0.000 1.124 297 R HN 0.616 nan 8.270 nan 0.000 0.450 298 L N 3.616 124.856 121.223 0.029 0.000 2.381 298 L HA 0.507 4.829 4.340 -0.031 0.000 0.268 298 L C -2.360 174.575 176.870 0.109 0.000 0.997 298 L CA -2.740 52.163 54.840 0.106 0.000 0.818 298 L CB 2.323 44.504 42.059 0.203 0.000 1.310 298 L HN 0.286 nan 8.230 nan 0.000 0.416 299 P HA -0.015 nan 4.420 nan 0.000 0.267 299 P C 0.266 177.682 177.300 0.194 0.000 1.200 299 P CA -0.126 63.068 63.100 0.157 0.000 0.772 299 P CB 0.705 32.542 31.700 0.228 0.000 0.855 300 K N 3.522 124.027 120.400 0.174 0.000 2.032 300 K HA -0.293 4.008 4.320 -0.031 0.000 0.218 300 K C 1.819 178.543 176.600 0.205 0.000 1.054 300 K CA 2.238 58.641 56.287 0.192 0.000 0.941 300 K CB -0.261 32.327 32.500 0.147 0.000 0.720 300 K HN 0.285 nan 8.250 nan 0.000 0.449 301 K N 0.202 120.688 120.400 0.142 0.000 2.063 301 K HA -0.139 4.163 4.320 -0.031 0.000 0.208 301 K C 1.883 178.541 176.600 0.097 0.000 1.048 301 K CA 1.689 58.026 56.287 0.083 0.000 0.928 301 K CB 0.045 32.552 32.500 0.012 0.000 0.713 301 K HN 0.078 nan 8.250 nan 0.000 0.442 302 V N 0.917 120.918 119.914 0.144 0.000 2.379 302 V HA -0.182 3.920 4.120 -0.031 0.000 0.245 302 V C 1.993 178.193 176.094 0.176 0.000 1.044 302 V CA 1.703 64.107 62.300 0.173 0.000 1.036 302 V CB -0.642 31.329 31.823 0.247 0.000 0.664 302 V HN 0.340 nan 8.190 nan 0.000 0.453 303 F N 1.475 121.469 119.950 0.073 0.000 2.069 303 F HA -0.248 4.260 4.527 -0.032 0.000 0.298 303 F C 2.480 178.316 175.800 0.060 0.000 1.113 303 F CA 2.318 60.359 58.000 0.068 0.000 1.214 303 F CB -0.107 38.935 39.000 0.071 0.000 0.978 303 F HN 0.168 nan 8.300 nan 0.000 0.474 304 E N 0.339 120.521 120.200 -0.030 0.000 2.085 304 E HA -0.253 4.079 4.350 -0.031 0.000 0.194 304 E C 2.329 178.825 176.600 -0.174 0.000 0.994 304 E CA 1.143 57.450 56.400 -0.155 0.000 0.801 304 E CB -0.460 29.242 29.700 0.003 0.000 0.743 304 E HN 0.556 nan 8.360 nan 0.000 0.453 305 A N 1.342 124.114 122.820 -0.080 0.000 1.930 305 A HA -0.078 4.223 4.320 -0.031 0.000 0.217 305 A C 2.373 179.901 177.584 -0.093 0.000 1.175 305 A CA 1.579 53.576 52.037 -0.066 0.000 0.627 305 A CB -0.589 18.406 19.000 -0.008 0.000 0.815 305 A HN 0.294 nan 8.150 nan 0.000 0.443 306 A N 0.061 122.824 122.820 -0.095 0.000 1.877 306 A HA -0.028 4.273 4.320 -0.031 0.000 0.216 306 A C 2.346 179.836 177.584 -0.156 0.000 1.186 306 A CA 2.357 54.339 52.037 -0.092 0.000 0.620 306 A CB -1.297 17.674 19.000 -0.047 0.000 0.822 306 A HN 1.120 nan 8.150 nan 0.000 0.443 307 V N -1.347 118.381 119.914 -0.310 0.000 2.427 307 V HA -0.224 3.878 4.120 -0.031 0.000 0.248 307 V C 2.252 178.088 176.094 -0.430 0.000 1.051 307 V CA 2.409 64.472 62.300 -0.396 0.000 1.048 307 V CB -1.047 30.422 31.823 -0.591 0.000 0.666 307 V HN 0.584 nan 8.190 nan 0.000 0.456 308 K N 0.655 120.860 120.400 -0.324 0.000 2.044 308 K HA -0.246 4.055 4.320 -0.031 0.000 0.210 308 K C 2.485 178.967 176.600 -0.197 0.000 1.049 308 K CA 2.080 58.214 56.287 -0.256 0.000 0.927 308 K CB -0.396 32.002 32.500 -0.170 0.000 0.713 308 K HN 0.544 nan 8.250 nan 0.000 0.443 309 S N 0.378 115.995 115.700 -0.139 0.000 2.368 309 S HA -0.055 4.396 4.470 -0.031 0.000 0.224 309 S C 1.941 176.515 174.600 -0.043 0.000 1.029 309 S CA 1.041 59.197 58.200 -0.073 0.000 0.988 309 S CB -0.221 62.955 63.200 -0.040 0.000 0.838 309 S HN 0.363 nan 8.310 nan 0.000 0.462 310 I N 1.224 121.767 120.570 -0.045 0.000 2.286 310 I HA -0.177 3.974 4.170 -0.031 0.000 0.248 310 I C 2.576 178.719 176.117 0.042 0.000 1.115 310 I CA 1.179 62.531 61.300 0.086 0.000 1.392 310 I CB -0.293 37.828 38.000 0.201 0.000 1.065 310 I HN 0.250 nan 8.210 nan 0.000 0.418 311 K N 0.946 121.170 120.400 -0.295 0.000 2.032 311 K HA -0.173 4.129 4.320 -0.031 0.000 0.209 311 K C 2.307 178.866 176.600 -0.069 0.000 1.048 311 K CA 1.646 57.735 56.287 -0.330 0.000 0.927 311 K CB -0.294 31.850 32.500 -0.593 0.000 0.712 311 K HN 0.326 nan 8.250 nan 0.000 0.441 312 A N 1.417 124.188 122.820 -0.081 0.000 1.902 312 A HA -0.107 4.194 4.320 -0.031 0.000 0.217 312 A C 2.352 179.939 177.584 0.005 0.000 1.181 312 A CA 1.811 53.826 52.037 -0.037 0.000 0.623 312 A CB -0.628 18.345 19.000 -0.046 0.000 0.818 312 A HN 0.349 nan 8.150 nan 0.000 0.443 313 A N 0.120 122.962 122.820 0.037 0.000 1.933 313 A HA -0.037 4.264 4.320 -0.031 0.000 0.218 313 A C 2.127 179.741 177.584 0.050 0.000 1.175 313 A CA 2.012 54.085 52.037 0.061 0.000 0.628 313 A CB -0.659 18.410 19.000 0.114 0.000 0.814 313 A HN 1.077 nan 8.150 nan 0.000 0.444 314 S N -0.282 115.467 115.700 0.082 0.000 2.573 314 S HA 0.157 4.609 4.470 -0.031 0.000 0.244 314 S C 1.380 176.003 174.600 0.037 0.000 0.984 314 S CA 0.576 58.786 58.200 0.018 0.000 1.001 314 S CB -0.329 62.886 63.200 0.025 0.000 0.788 314 S HN 0.748 nan 8.310 nan 0.000 0.456 315 S N 2.035 117.745 115.700 0.017 0.000 2.365 315 S HA -0.159 4.293 4.470 -0.031 0.000 0.225 315 S C 1.370 175.942 174.600 -0.046 0.000 1.039 315 S CA 1.387 59.584 58.200 -0.006 0.000 1.033 315 S CB -1.945 61.244 63.200 -0.018 0.000 0.887 315 S HN 0.885 nan 8.310 nan 0.000 0.447 316 T N 1.145 115.666 114.554 -0.054 0.000 2.778 316 T HA 0.265 4.596 4.350 -0.031 0.000 0.282 316 T C -0.197 174.433 174.700 -0.116 0.000 0.983 316 T CA 0.403 62.460 62.100 -0.073 0.000 1.193 316 T CB -0.630 68.202 68.868 -0.061 0.000 0.938 316 T HN 0.706 nan 8.240 nan 0.000 0.523 317 E N 1.593 121.699 120.200 -0.156 0.000 7.552 317 E HA -0.102 4.229 4.350 -0.031 0.000 0.415 317 E C -1.246 175.060 176.600 -0.489 0.000 0.495 317 E CA -0.149 56.077 56.400 -0.291 0.000 0.933 317 E CB 0.087 29.639 29.700 -0.247 0.000 0.951 317 E HN 0.696 nan 8.360 nan 0.000 0.262 318 K N 3.141 123.208 120.400 -0.554 0.000 2.316 318 K HA 0.598 4.899 4.320 -0.031 0.000 0.251 318 K C -0.810 175.409 176.600 -0.635 0.000 0.934 318 K CA -0.475 55.534 56.287 -0.463 0.000 0.802 318 K CB 0.880 33.285 32.500 -0.159 0.000 1.171 318 K HN 0.288 nan 8.250 nan 0.000 0.426 319 F N 2.044 122.075 119.950 0.136 0.000 2.561 319 F HA 0.452 4.961 4.527 -0.029 0.000 0.321 319 F C -1.658 174.233 175.800 0.153 0.000 1.065 319 F CA -2.123 55.874 58.000 -0.005 0.000 0.934 319 F CB 1.144 39.954 39.000 -0.316 0.000 1.215 319 F HN 0.297 nan 8.300 nan 0.000 0.471 320 P HA 0.101 nan 4.420 nan 0.000 0.275 320 P C -0.144 177.367 177.300 0.351 0.000 1.227 320 P CA -0.256 62.989 63.100 0.242 0.000 0.781 320 P CB 0.872 32.658 31.700 0.142 0.000 0.906 321 D N 1.425 122.048 120.400 0.372 0.000 2.378 321 D HA -0.079 4.543 4.640 -0.031 0.000 0.227 321 D C 1.692 178.173 176.300 0.302 0.000 1.012 321 D CA 0.568 54.841 54.000 0.455 0.000 0.905 321 D CB -0.733 40.268 40.800 0.335 0.000 0.895 321 D HN 0.540 nan 8.370 nan 0.000 0.532 322 G N 0.774 109.707 108.800 0.222 0.000 2.422 322 G HA2 -0.260 3.682 3.960 -0.031 0.000 0.218 322 G HA3 -0.260 3.682 3.960 -0.031 0.000 0.218 322 G C 1.246 176.247 174.900 0.168 0.000 1.140 322 G CA 0.331 45.533 45.100 0.170 0.000 0.775 322 G HN 0.313 nan 8.290 nan 0.000 0.545 323 F N 0.436 120.375 119.950 -0.018 0.000 2.113 323 F HA 0.034 4.541 4.527 -0.033 0.000 0.297 323 F C 2.235 177.941 175.800 -0.157 0.000 1.103 323 F CA 0.998 58.895 58.000 -0.173 0.000 1.248 323 F CB -0.429 38.319 39.000 -0.420 0.000 0.999 323 F HN 0.202 nan 8.300 nan 0.000 0.475 324 W N 0.616 121.764 121.300 -0.254 0.000 2.468 324 W HA -0.037 4.605 4.660 -0.030 0.000 0.262 324 W C 1.748 178.297 176.519 0.051 0.000 1.241 324 W CA 0.417 57.512 57.345 -0.416 0.000 1.232 324 W CB -0.441 28.893 29.460 -0.211 0.000 1.124 324 W HN 0.027 nan 8.180 nan 0.000 0.597 325 L N 0.317 121.706 121.223 0.277 0.000 2.592 325 L HA 0.276 4.598 4.340 -0.031 0.000 0.227 325 L C 1.744 178.732 176.870 0.198 0.000 1.127 325 L CA 0.533 55.542 54.840 0.282 0.000 0.884 325 L CB -0.712 41.475 42.059 0.214 0.000 1.065 325 L HN 0.208 nan 8.230 nan 0.000 0.457 326 G N 1.445 110.344 108.800 0.165 0.000 2.160 326 G HA2 -0.304 3.637 3.960 -0.031 0.000 0.251 326 G HA3 -0.304 3.637 3.960 -0.031 0.000 0.251 326 G C 0.402 175.354 174.900 0.087 0.000 1.008 326 G CA 0.774 45.945 45.100 0.119 0.000 0.724 326 G HN 0.639 nan 8.290 nan 0.000 0.514 327 E N -1.261 118.994 120.200 0.092 0.000 2.676 327 E HA 0.342 4.673 4.350 -0.031 0.000 0.225 327 E C 0.553 177.204 176.600 0.085 0.000 0.944 327 E CA -0.005 56.443 56.400 0.080 0.000 1.156 327 E CB 0.439 30.182 29.700 0.072 0.000 1.117 327 E HN 0.477 nan 8.360 nan 0.000 0.523 328 Q N 1.618 121.484 119.800 0.110 0.000 2.337 328 Q HA 0.457 4.779 4.340 -0.031 0.000 0.270 328 Q C -1.144 174.947 176.000 0.152 0.000 1.043 328 Q CA -1.284 54.586 55.803 0.112 0.000 0.794 328 Q CB 1.406 30.215 28.738 0.117 0.000 1.281 328 Q HN 0.271 nan 8.270 nan 0.000 0.446 329 L N 1.914 123.188 121.223 0.086 0.000 2.421 329 L HA 0.799 5.121 4.340 -0.031 0.000 0.263 329 L C -0.398 176.446 176.870 -0.044 0.000 1.122 329 L CA -0.634 54.246 54.840 0.067 0.000 0.804 329 L CB 0.826 42.895 42.059 0.015 0.000 1.150 329 L HN 0.344 nan 8.230 nan 0.000 0.457 330 V N -1.259 118.565 119.914 -0.150 0.000 2.823 330 V HA 0.845 4.946 4.120 -0.031 0.000 0.312 330 V C -0.677 175.178 176.094 -0.398 0.000 1.072 330 V CA -0.548 61.517 62.300 -0.391 0.000 0.937 330 V CB 1.462 32.822 31.823 -0.771 0.000 1.013 330 V HN 1.080 nan 8.190 nan 0.000 0.430 331 c N 4.472 122.764 118.600 -0.512 0.000 2.547 331 c HA 0.757 5.308 4.570 -0.031 0.000 0.313 331 c C -0.238 173.545 174.090 -0.511 0.000 1.191 331 c CA -0.603 55.507 56.329 -0.366 0.000 1.474 331 c CB 1.070 43.451 42.510 -0.216 0.000 2.081 331 c HN 1.007 nan 8.230 nan 0.000 0.476 332 W N 0.293 121.567 121.300 -0.044 0.000 3.207 332 W HA 0.505 5.145 4.660 -0.034 0.000 0.340 332 W C -0.242 176.242 176.519 -0.057 0.000 1.336 332 W CA -0.508 56.815 57.345 -0.036 0.000 1.097 332 W CB 0.574 30.017 29.460 -0.027 0.000 1.671 332 W HN 0.328 nan 8.180 nan 0.000 0.636 333 Q N 0.293 120.222 119.800 0.215 0.000 2.303 333 Q HA 0.385 4.706 4.340 -0.031 0.000 0.267 333 Q C -0.568 175.476 176.000 0.074 0.000 1.011 333 Q CA -0.326 55.532 55.803 0.092 0.000 0.740 333 Q CB 1.659 30.427 28.738 0.050 0.000 1.250 333 Q HN 0.570 nan 8.270 nan 0.000 0.458 334 A N 2.080 124.927 122.820 0.044 0.000 1.815 334 A HA -0.061 4.240 4.320 -0.031 0.000 0.239 334 A C 1.031 178.644 177.584 0.049 0.000 1.327 334 A CA 1.372 53.431 52.037 0.036 0.000 0.710 334 A CB -1.855 17.167 19.000 0.036 0.000 1.192 334 A HN 1.597 nan 8.150 nan 0.000 0.255 335 G N 1.038 109.871 108.800 0.054 0.000 2.155 335 G HA2 -0.154 3.787 3.960 -0.031 0.000 0.257 335 G HA3 -0.154 3.787 3.960 -0.031 0.000 0.257 335 G C 1.307 176.214 174.900 0.012 0.000 0.983 335 G CA 1.643 46.778 45.100 0.059 0.000 0.676 335 G HN 2.556 nan 8.290 nan 0.000 0.528 336 T N -2.574 111.971 114.554 -0.016 0.000 3.044 336 T HA 0.289 4.620 4.350 -0.031 0.000 0.250 336 T C 1.153 175.653 174.700 -0.334 0.000 1.081 336 T CA 0.926 62.983 62.100 -0.072 0.000 1.040 336 T CB 0.177 69.068 68.868 0.038 0.000 0.962 336 T HN 0.421 nan 8.240 nan 0.000 0.506 337 T N 5.371 119.621 114.554 -0.507 0.000 2.800 337 T HA 0.139 4.471 4.350 -0.031 0.000 0.283 337 T C -2.452 171.549 174.700 -1.165 0.000 0.999 337 T CA -0.401 60.949 62.100 -1.250 0.000 1.176 337 T CB 0.379 68.464 68.868 -1.304 0.000 0.973 337 T HN 0.240 nan 8.240 nan 0.000 0.519 338 P HA 0.218 nan 4.420 nan 0.000 0.225 338 P C 0.017 177.120 177.300 -0.329 0.000 1.830 338 P CA -0.471 62.310 63.100 -0.531 0.000 1.051 338 P CB -0.227 31.255 31.700 -0.363 0.000 1.929 339 W N 0.590 121.818 121.300 -0.120 0.000 2.342 339 W HA -0.175 4.466 4.660 -0.032 0.000 0.297 339 W C 1.686 178.258 176.519 0.089 0.000 1.213 339 W CA 0.524 57.875 57.345 0.010 0.000 1.251 339 W CB -1.180 28.247 29.460 -0.055 0.000 1.136 339 W HN 0.182 nan 8.180 nan 0.000 0.526 340 N N 0.456 119.296 118.700 0.232 0.000 2.585 340 N HA -0.105 4.617 4.740 -0.031 0.000 0.188 340 N C 1.334 176.884 175.510 0.066 0.000 1.102 340 N CA 1.123 54.257 53.050 0.140 0.000 0.920 340 N CB -0.452 38.077 38.487 0.070 0.000 0.963 340 N HN 0.304 nan 8.380 nan 0.000 0.447 341 I N -0.702 119.867 120.570 -0.002 0.000 2.852 341 I HA -0.022 4.130 4.170 -0.031 0.000 0.264 341 I C -0.024 175.995 176.117 -0.163 0.000 1.179 341 I CA 0.269 61.479 61.300 -0.150 0.000 1.480 341 I CB 0.032 37.841 38.000 -0.317 0.000 1.111 341 I HN -0.138 nan 8.210 nan 0.000 0.441 342 F N 2.794 122.864 119.950 0.199 0.000 2.385 342 F HA 0.357 4.867 4.527 -0.029 0.000 0.336 342 F C -1.920 174.046 175.800 0.276 0.000 1.100 342 F CA -2.702 55.477 58.000 0.298 0.000 1.116 342 F CB 0.075 39.283 39.000 0.346 0.000 1.166 342 F HN -0.210 nan 8.300 nan 0.000 0.511 343 P HA 0.254 nan 4.420 nan 0.000 0.278 343 P C -0.815 176.716 177.300 0.385 0.000 1.258 343 P CA -0.349 62.953 63.100 0.336 0.000 0.811 343 P CB 1.724 33.580 31.700 0.259 0.000 1.063 344 V N -0.847 119.222 119.914 0.258 0.000 2.953 344 V HA 0.485 4.586 4.120 -0.031 0.000 0.304 344 V C 0.143 176.356 176.094 0.199 0.000 1.073 344 V CA -0.518 61.927 62.300 0.241 0.000 1.064 344 V CB 0.248 32.159 31.823 0.147 0.000 1.047 344 V HN 0.300 nan 8.190 nan 0.000 0.478 345 I N 2.236 122.915 120.570 0.181 0.000 2.436 345 I HA 0.451 4.602 4.170 -0.031 0.000 0.289 345 I C -0.146 175.985 176.117 0.023 0.000 1.010 345 I CA -0.192 61.156 61.300 0.080 0.000 1.098 345 I CB 2.059 40.085 38.000 0.043 0.000 1.266 345 I HN 0.672 nan 8.210 nan 0.000 0.434 346 S N 6.941 122.621 115.700 -0.032 0.000 2.456 346 S HA 0.588 5.040 4.470 -0.031 0.000 0.316 346 S C -0.404 174.102 174.600 -0.157 0.000 1.089 346 S CA -0.584 57.538 58.200 -0.129 0.000 1.101 346 S CB 0.972 64.079 63.200 -0.155 0.000 0.995 346 S HN 0.343 nan 8.310 nan 0.000 0.468 347 L N 3.918 124.986 121.223 -0.258 0.000 2.272 347 L HA 0.469 4.790 4.340 -0.031 0.000 0.289 347 L C -1.170 175.453 176.870 -0.412 0.000 1.032 347 L CA -0.757 53.914 54.840 -0.282 0.000 0.810 347 L CB 0.530 42.410 42.059 -0.298 0.000 1.205 347 L HN 0.599 nan 8.230 nan 0.000 0.422 348 Y N 4.032 124.072 120.300 -0.433 0.000 2.341 348 Y HA 0.433 4.965 4.550 -0.030 0.000 0.340 348 Y C 0.169 175.771 175.900 -0.496 0.000 0.997 348 Y CA -0.361 57.459 58.100 -0.467 0.000 1.149 348 Y CB 0.956 39.197 38.460 -0.364 0.000 1.171 348 Y HN 0.372 nan 8.280 nan 0.000 0.494 349 L N 4.248 125.079 121.223 -0.653 0.000 2.334 349 L HA 0.458 4.779 4.340 -0.031 0.000 0.275 349 L C 0.264 176.890 176.870 -0.407 0.000 1.036 349 L CA -0.947 53.535 54.840 -0.596 0.000 0.807 349 L CB 1.359 42.889 42.059 -0.882 0.000 1.231 349 L HN 0.606 nan 8.230 nan 0.000 0.438 350 M N 1.572 121.088 119.600 -0.140 0.000 2.252 350 M HA 0.195 4.656 4.480 -0.031 0.000 0.348 350 M C 0.522 176.900 176.300 0.130 0.000 1.334 350 M CA 0.184 55.490 55.300 0.010 0.000 1.071 350 M CB 0.670 33.301 32.600 0.052 0.000 1.763 350 M HN 0.705 nan 8.290 nan 0.000 0.452 351 G N 3.438 112.367 108.800 0.215 0.000 2.580 351 G HA2 0.168 4.109 3.960 -0.031 0.000 0.278 351 G HA3 0.168 4.109 3.960 -0.031 0.000 0.278 351 G C 0.113 175.172 174.900 0.265 0.000 1.212 351 G CA -0.479 44.842 45.100 0.368 0.000 0.939 351 G HN 0.928 nan 8.290 nan 0.000 0.513 352 E N -1.367 118.994 120.200 0.267 0.000 2.268 352 E HA -0.060 4.271 4.350 -0.031 0.000 0.195 352 E C 0.525 177.202 176.600 0.129 0.000 0.995 352 E CA 0.372 56.872 56.400 0.167 0.000 0.836 352 E CB 0.084 29.860 29.700 0.126 0.000 0.763 352 E HN 0.109 nan 8.360 nan 0.000 0.491 353 V N 1.520 121.524 119.914 0.150 0.000 2.407 353 V HA -0.005 4.096 4.120 -0.031 0.000 0.278 353 V C 1.304 177.465 176.094 0.112 0.000 1.037 353 V CA -0.038 62.331 62.300 0.115 0.000 0.900 353 V CB 1.537 33.430 31.823 0.117 0.000 0.983 353 V HN 0.109 nan 8.190 nan 0.000 0.459 354 T N 3.559 118.163 114.554 0.083 0.000 2.653 354 T HA -0.176 4.156 4.350 -0.031 0.000 0.268 354 T C 1.489 176.233 174.700 0.073 0.000 1.035 354 T CA 2.444 64.588 62.100 0.072 0.000 1.154 354 T CB -0.268 68.632 68.868 0.054 0.000 0.862 354 T HN 0.911 nan 8.240 nan 0.000 0.441 355 N N 1.237 119.980 118.700 0.071 0.000 2.313 355 N HA 0.051 4.772 4.740 -0.031 0.000 0.207 355 N C 0.149 175.710 175.510 0.085 0.000 1.141 355 N CA -0.037 53.053 53.050 0.066 0.000 0.830 355 N CB -0.031 38.488 38.487 0.053 0.000 1.008 355 N HN 0.476 nan 8.380 nan 0.000 0.481 356 Q N -0.062 119.806 119.800 0.112 0.000 2.297 356 Q HA 0.602 4.924 4.340 -0.031 0.000 0.268 356 Q C -0.602 175.492 176.000 0.158 0.000 1.045 356 Q CA -0.841 55.049 55.803 0.145 0.000 0.861 356 Q CB 2.001 30.853 28.738 0.189 0.000 1.344 356 Q HN 0.396 nan 8.270 nan 0.000 0.452 357 S N 0.097 115.902 115.700 0.175 0.000 2.638 357 S HA 0.831 5.283 4.470 -0.031 0.000 0.274 357 S C -1.270 173.426 174.600 0.158 0.000 1.157 357 S CA -0.876 57.408 58.200 0.139 0.000 0.826 357 S CB 1.129 64.400 63.200 0.117 0.000 1.139 357 S HN 0.578 nan 8.310 nan 0.000 0.474 358 F N -1.012 118.886 119.950 -0.087 0.000 2.613 358 F HA 0.851 5.358 4.527 -0.032 0.000 0.310 358 F C -0.649 174.904 175.800 -0.412 0.000 1.085 358 F CA -1.203 56.596 58.000 -0.336 0.000 0.945 358 F CB 1.527 40.073 39.000 -0.757 0.000 1.298 358 F HN 0.923 nan 8.300 nan 0.000 0.455 359 R N 3.732 123.960 120.500 -0.454 0.000 2.514 359 R HA 0.789 5.111 4.340 -0.031 0.000 0.301 359 R C -1.074 174.936 176.300 -0.483 0.000 0.962 359 R CA -0.834 54.760 56.100 -0.843 0.000 0.882 359 R CB 2.103 31.513 30.300 -1.484 0.000 1.143 359 R HN 0.990 nan 8.270 nan 0.000 0.452 360 I N -0.124 120.113 120.570 -0.555 0.000 2.354 360 I HA 0.418 4.569 4.170 -0.031 0.000 0.292 360 I C -1.037 174.952 176.117 -0.213 0.000 0.989 360 I CA -0.661 60.358 61.300 -0.467 0.000 1.188 360 I CB 2.187 39.602 38.000 -0.976 0.000 1.342 360 I HN 0.503 nan 8.210 nan 0.000 0.457 361 T N 8.105 122.671 114.554 0.020 0.000 2.770 361 T HA 0.575 4.906 4.350 -0.031 0.000 0.283 361 T C -0.021 174.782 174.700 0.173 0.000 0.988 361 T CA -0.416 61.715 62.100 0.052 0.000 0.957 361 T CB 1.223 70.093 68.868 0.003 0.000 0.930 361 T HN 0.654 nan 8.240 nan 0.000 0.443 362 I N 1.413 122.075 120.570 0.154 0.000 2.648 362 I HA 0.698 4.849 4.170 -0.031 0.000 0.304 362 I C -0.862 175.339 176.117 0.141 0.000 1.009 362 I CA -1.249 60.132 61.300 0.135 0.000 1.114 362 I CB 1.223 39.332 38.000 0.181 0.000 1.293 362 I HN 0.418 nan 8.210 nan 0.000 0.449 363 L N 3.894 125.144 121.223 0.045 0.000 2.365 363 L HA 0.499 4.821 4.340 -0.031 0.000 0.267 363 L C -1.691 175.035 176.870 -0.241 0.000 1.033 363 L CA -1.754 53.076 54.840 -0.017 0.000 0.802 363 L CB 0.917 42.928 42.059 -0.081 0.000 1.267 363 L HN 0.387 nan 8.230 nan 0.000 0.457 364 P HA -0.141 nan 4.420 nan 0.000 0.219 364 P C 1.033 177.989 177.300 -0.573 0.000 1.146 364 P CA 0.986 63.559 63.100 -0.877 0.000 0.808 364 P CB 0.213 31.813 31.700 -0.166 0.000 0.779 365 Q N -0.758 118.671 119.800 -0.618 0.000 2.291 365 Q HA -0.169 4.153 4.340 -0.031 0.000 0.206 365 Q C 2.063 177.875 176.000 -0.313 0.000 0.976 365 Q CA 1.443 56.804 55.803 -0.736 0.000 0.875 365 Q CB -0.506 27.758 28.738 -0.791 0.000 0.927 365 Q HN 0.454 nan 8.270 nan 0.000 0.450 366 Q N -1.637 118.023 119.800 -0.232 0.000 2.304 366 Q HA -0.034 4.287 4.340 -0.031 0.000 0.204 366 Q C 1.097 177.102 176.000 0.008 0.000 0.936 366 Q CA 0.831 56.591 55.803 -0.072 0.000 0.878 366 Q CB 0.164 28.886 28.738 -0.026 0.000 0.983 366 Q HN 0.651 nan 8.270 nan 0.000 0.516 367 Y N -0.986 119.312 120.300 -0.002 0.000 2.466 367 Y HA 0.379 4.911 4.550 -0.030 0.000 0.272 367 Y C 0.051 175.939 175.900 -0.020 0.000 1.169 367 Y CA -0.299 57.783 58.100 -0.031 0.000 1.285 367 Y CB 0.013 38.444 38.460 -0.049 0.000 1.078 367 Y HN -0.175 nan 8.280 nan 0.000 0.523 368 L N 3.190 124.395 121.223 -0.030 0.000 2.277 368 L HA 0.448 4.769 4.340 -0.031 0.000 0.284 368 L C 0.019 177.005 176.870 0.194 0.000 1.028 368 L CA -0.618 54.267 54.840 0.076 0.000 0.835 368 L CB 1.192 43.161 42.059 -0.149 0.000 1.215 368 L HN 0.094 nan 8.230 nan 0.000 0.425 369 R N 5.815 126.457 120.500 0.237 0.000 2.265 369 R HA 0.367 4.688 4.340 -0.031 0.000 0.314 369 R C -2.328 174.159 176.300 0.312 0.000 1.053 369 R CA -1.500 54.741 56.100 0.236 0.000 0.931 369 R CB 1.073 31.462 30.300 0.149 0.000 1.024 369 R HN 0.231 nan 8.270 nan 0.000 0.457 370 P HA 0.002 nan 4.420 nan 0.000 0.268 370 P C -0.825 176.493 177.300 0.030 0.000 1.205 370 P CA -0.054 63.124 63.100 0.130 0.000 0.771 370 P CB 1.221 32.988 31.700 0.112 0.000 0.858 381 c N 1.890 120.174 118.600 -0.527 0.000 2.391 381 c HA 0.782 5.334 4.570 -0.031 0.000 0.339 381 c C -0.495 173.221 174.090 -0.623 0.000 1.205 381 c CA -0.582 55.486 56.329 -0.435 0.000 1.937 381 c CB 0.083 42.462 42.510 -0.219 0.000 2.341 381 c HN 0.450 nan 8.230 nan 0.000 0.516 382 Y N 0.148 120.472 120.300 0.040 0.000 2.553 382 Y HA 0.561 5.090 4.550 -0.034 0.000 0.347 382 Y C 0.076 176.052 175.900 0.125 0.000 1.019 382 Y CA -0.945 57.211 58.100 0.093 0.000 1.032 382 Y CB 1.274 39.816 38.460 0.135 0.000 1.284 382 Y HN 0.455 nan 8.280 nan 0.000 0.466 383 K N 1.294 121.883 120.400 0.315 0.000 2.259 383 K HA 0.364 4.665 4.320 -0.031 0.000 0.252 383 K C -1.438 175.327 176.600 0.275 0.000 0.936 383 K CA -0.987 55.466 56.287 0.277 0.000 0.810 383 K CB 1.944 34.540 32.500 0.161 0.000 1.143 383 K HN 0.516 nan 8.250 nan 0.000 0.427 384 F N 2.147 122.060 119.950 -0.062 0.000 2.533 384 F HA 0.079 4.587 4.527 -0.030 0.000 0.378 384 F C 0.542 176.321 175.800 -0.035 0.000 1.070 384 F CA -0.357 57.504 58.000 -0.232 0.000 1.172 384 F CB 0.353 38.837 39.000 -0.859 0.000 1.085 384 F HN 0.632 nan 8.300 nan 0.000 0.552 385 A N 7.851 130.512 122.820 -0.265 0.000 2.684 385 A HA 0.403 4.704 4.320 -0.031 0.000 0.288 385 A C 0.095 177.488 177.584 -0.319 0.000 1.337 385 A CA -0.252 51.673 52.037 -0.186 0.000 0.946 385 A CB -1.013 17.976 19.000 -0.018 0.000 1.093 385 A HN 0.608 nan 8.150 nan 0.000 0.543 386 I N 1.120 121.264 120.570 -0.709 0.000 2.433 386 I HA 0.445 4.596 4.170 -0.031 0.000 0.292 386 I C 0.073 176.113 176.117 -0.128 0.000 1.001 386 I CA -0.378 60.654 61.300 -0.447 0.000 1.119 386 I CB 2.209 39.862 38.000 -0.579 0.000 1.289 386 I HN 0.298 nan 8.210 nan 0.000 0.438 387 S N 4.153 119.805 115.700 -0.080 0.000 2.685 387 S HA 0.465 4.916 4.470 -0.031 0.000 0.282 387 S C -0.984 173.231 174.600 -0.642 0.000 1.159 387 S CA -0.927 57.083 58.200 -0.317 0.000 0.833 387 S CB 1.976 65.059 63.200 -0.196 0.000 1.151 387 S HN 0.649 nan 8.310 nan 0.000 0.485 388 Q N 0.423 119.630 119.800 -0.989 0.000 2.259 388 Q HA 0.604 4.925 4.340 -0.031 0.000 0.249 388 Q C -0.779 175.048 176.000 -0.288 0.000 0.914 388 Q CA -0.337 55.023 55.803 -0.738 0.000 0.904 388 Q CB 1.232 29.532 28.738 -0.730 0.000 1.213 388 Q HN 0.753 nan 8.270 nan 0.000 0.428 389 S N 1.394 117.005 115.700 -0.149 0.000 2.542 389 S HA 0.440 4.892 4.470 -0.031 0.000 0.293 389 S C -0.435 174.137 174.600 -0.046 0.000 1.089 389 S CA -0.617 57.534 58.200 -0.082 0.000 0.961 389 S CB 1.787 64.951 63.200 -0.060 0.000 1.062 389 S HN 0.655 nan 8.310 nan 0.000 0.483 390 S N 1.540 117.210 115.700 -0.049 0.000 2.559 390 S HA 0.122 4.573 4.470 -0.031 0.000 0.226 390 S C 0.751 175.297 174.600 -0.091 0.000 1.000 390 S CA 0.205 58.377 58.200 -0.047 0.000 0.948 390 S CB 0.500 63.685 63.200 -0.026 0.000 0.870 390 S HN 0.895 nan 8.310 nan 0.000 0.497 391 T N -0.637 113.861 114.554 -0.094 0.000 3.331 391 T HA 0.599 4.930 4.350 -0.031 0.000 0.282 391 T C 0.682 175.299 174.700 -0.139 0.000 1.010 391 T CA 0.012 62.040 62.100 -0.120 0.000 0.928 391 T CB 0.257 69.066 68.868 -0.100 0.000 1.154 391 T HN 0.506 nan 8.240 nan 0.000 0.516 392 G N 1.130 109.858 108.800 -0.121 0.000 2.710 392 G HA2 -0.067 3.874 3.960 -0.031 0.000 0.668 392 G HA3 -0.067 3.874 3.960 -0.031 0.000 0.668 392 G C -0.423 174.456 174.900 -0.036 0.000 1.320 392 G CA -0.677 44.379 45.100 -0.074 0.000 0.860 392 G HN 0.505 nan 8.290 nan 0.000 0.538 393 T N 0.248 114.804 114.554 0.003 0.000 2.870 393 T HA 0.462 4.793 4.350 -0.031 0.000 0.300 393 T C 0.479 175.166 174.700 -0.021 0.000 0.989 393 T CA 0.211 62.319 62.100 0.013 0.000 1.139 393 T CB 1.167 70.062 68.868 0.045 0.000 0.920 393 T HN 1.113 nan 8.240 nan 0.000 0.537 394 V N 5.487 125.390 119.914 -0.018 0.000 2.350 394 V HA 0.317 4.418 4.120 -0.031 0.000 0.285 394 V C 0.075 176.178 176.094 0.015 0.000 1.014 394 V CA -0.717 61.574 62.300 -0.016 0.000 0.831 394 V CB 1.269 33.074 31.823 -0.030 0.000 1.000 394 V HN 0.900 nan 8.190 nan 0.000 0.433 395 M N 4.700 124.324 119.600 0.039 0.000 2.497 395 M HA 0.397 4.858 4.480 -0.031 0.000 0.336 395 M C 0.939 177.294 176.300 0.093 0.000 1.378 395 M CA 0.223 55.562 55.300 0.065 0.000 1.375 395 M CB 0.481 33.128 32.600 0.078 0.000 1.337 395 M HN 0.800 nan 8.290 nan 0.000 0.461 396 G N 0.942 109.789 108.800 0.078 0.000 2.543 396 G HA2 0.544 4.485 3.960 -0.031 0.000 0.267 396 G HA3 0.544 4.485 3.960 -0.031 0.000 0.267 396 G C 0.867 175.832 174.900 0.108 0.000 1.406 396 G CA -0.054 45.097 45.100 0.085 0.000 1.048 396 G HN 0.695 nan 8.290 nan 0.000 0.548 397 A N -1.049 121.840 122.820 0.114 0.000 1.917 397 A HA -0.088 4.213 4.320 -0.031 0.000 0.219 397 A C 2.595 180.261 177.584 0.137 0.000 1.182 397 A CA 3.319 55.441 52.037 0.142 0.000 0.633 397 A CB -1.081 18.054 19.000 0.225 0.000 0.819 397 A HN 1.356 nan 8.150 nan 0.000 0.448 398 V N -2.442 117.545 119.914 0.121 0.000 2.626 398 V HA -0.148 3.953 4.120 -0.031 0.000 0.252 398 V C 2.100 178.264 176.094 0.117 0.000 1.067 398 V CA 1.607 63.974 62.300 0.110 0.000 1.081 398 V CB -0.775 31.105 31.823 0.095 0.000 0.686 398 V HN 0.442 nan 8.190 nan 0.000 0.468 399 I N 0.010 120.664 120.570 0.140 0.000 2.233 399 I HA -0.115 4.036 4.170 -0.031 0.000 0.243 399 I C 2.698 179.003 176.117 0.313 0.000 1.093 399 I CA 2.024 63.449 61.300 0.207 0.000 1.380 399 I CB -0.592 37.509 38.000 0.168 0.000 1.067 399 I HN 0.344 nan 8.210 nan 0.000 0.413 400 M N 0.005 119.756 119.600 0.252 0.000 2.279 400 M HA -0.196 4.266 4.480 -0.031 0.000 0.264 400 M C 1.875 178.274 176.300 0.165 0.000 1.062 400 M CA 1.485 56.946 55.300 0.269 0.000 1.099 400 M CB -0.484 32.206 32.600 0.149 0.000 1.394 400 M HN 0.183 nan 8.290 nan 0.000 0.426 401 E N 0.217 120.461 120.200 0.073 0.000 2.265 401 E HA -0.129 4.202 4.350 -0.031 0.000 0.196 401 E C 2.028 178.557 176.600 -0.118 0.000 0.996 401 E CA 0.913 57.315 56.400 0.004 0.000 0.832 401 E CB -0.249 29.481 29.700 0.050 0.000 0.756 401 E HN 0.639 nan 8.360 nan 0.000 0.491 402 G N -0.128 108.453 108.800 -0.365 0.000 2.650 402 G HA2 -0.017 3.925 3.960 -0.031 0.000 0.214 402 G HA3 -0.017 3.925 3.960 -0.031 0.000 0.214 402 G C 0.204 174.434 174.900 -1.116 0.000 1.136 402 G CA 0.216 44.745 45.100 -0.952 0.000 0.789 402 G HN 0.025 nan 8.290 nan 0.000 0.536 403 F N -2.994 116.984 119.950 0.048 0.000 2.643 403 F HA 0.478 4.988 4.527 -0.028 0.000 0.314 403 F C -1.053 174.804 175.800 0.095 0.000 1.096 403 F CA -1.713 56.327 58.000 0.067 0.000 0.953 403 F CB 1.428 40.515 39.000 0.144 0.000 1.345 403 F HN -0.147 nan 8.300 nan 0.000 0.468 404 Y N 2.205 122.577 120.300 0.119 0.000 2.367 404 Y HA 0.648 5.179 4.550 -0.033 0.000 0.342 404 Y C -0.955 174.805 175.900 -0.232 0.000 0.979 404 Y CA -1.516 56.551 58.100 -0.056 0.000 1.161 404 Y CB 0.815 39.231 38.460 -0.073 0.000 1.155 404 Y HN 0.286 nan 8.280 nan 0.000 0.503 405 V N 7.411 127.007 119.914 -0.530 0.000 2.357 405 V HA 0.347 4.448 4.120 -0.031 0.000 0.284 405 V C -0.547 174.969 176.094 -0.964 0.000 1.018 405 V CA -1.014 60.772 62.300 -0.856 0.000 0.841 405 V CB 1.227 32.623 31.823 -0.713 0.000 0.991 405 V HN 0.528 nan 8.190 nan 0.000 0.437 406 V N 5.677 124.955 119.914 -1.060 0.000 2.350 406 V HA 0.390 4.491 4.120 -0.031 0.000 0.276 406 V C -0.356 175.239 176.094 -0.832 0.000 1.028 406 V CA -0.269 61.543 62.300 -0.814 0.000 0.860 406 V CB 0.933 32.390 31.823 -0.610 0.000 0.990 406 V HN 0.703 nan 8.190 nan 0.000 0.453 407 F N 2.899 122.333 119.950 -0.861 0.000 2.499 407 F HA 0.276 4.783 4.527 -0.033 0.000 0.353 407 F C 0.837 176.277 175.800 -0.600 0.000 1.196 407 F CA -0.659 56.775 58.000 -0.944 0.000 1.244 407 F CB 0.274 38.170 39.000 -1.841 0.000 1.577 407 F HN 0.433 nan 8.300 nan 0.000 0.614 408 D N 2.561 122.832 120.400 -0.215 0.000 2.508 408 D HA 0.089 4.711 4.640 -0.031 0.000 0.224 408 D C 1.426 177.735 176.300 0.015 0.000 1.171 408 D CA 0.110 54.055 54.000 -0.091 0.000 1.006 408 D CB 0.254 40.998 40.800 -0.093 0.000 1.073 408 D HN 0.418 nan 8.370 nan 0.000 0.513 409 R N 1.652 122.198 120.500 0.077 0.000 2.120 409 R HA -0.080 4.242 4.340 -0.031 0.000 0.234 409 R C 2.089 178.492 176.300 0.171 0.000 1.123 409 R CA 1.318 57.552 56.100 0.224 0.000 0.975 409 R CB 0.008 30.480 30.300 0.286 0.000 0.866 409 R HN 0.363 nan 8.270 nan 0.000 0.446 410 A N 1.121 124.011 122.820 0.116 0.000 1.933 410 A HA -0.139 4.163 4.320 -0.031 0.000 0.218 410 A C 1.705 179.314 177.584 0.041 0.000 1.175 410 A CA 1.249 53.337 52.037 0.085 0.000 0.628 410 A CB -0.138 18.905 19.000 0.070 0.000 0.814 410 A HN 0.214 nan 8.150 nan 0.000 0.444 411 R N -1.191 119.311 120.500 0.004 0.000 2.546 411 R HA 0.200 4.521 4.340 -0.031 0.000 0.320 411 R C -0.534 175.757 176.300 -0.014 0.000 1.021 411 R CA -0.181 55.898 56.100 -0.036 0.000 1.088 411 R CB 0.203 30.432 30.300 -0.119 0.000 1.278 411 R HN 0.360 nan 8.270 nan 0.000 0.557 412 K N 1.860 122.286 120.400 0.043 0.000 3.451 412 K HA -0.237 4.064 4.320 -0.031 0.000 0.273 412 K C -0.668 175.979 176.600 0.077 0.000 0.944 412 K CA 1.013 57.347 56.287 0.079 0.000 0.734 412 K CB -1.125 31.403 32.500 0.047 0.000 1.437 412 K HN 0.503 nan 8.250 nan 0.000 0.454 413 R N -0.821 119.721 120.500 0.070 0.000 2.692 413 R HA 0.649 4.971 4.340 -0.031 0.000 0.269 413 R C -1.211 175.125 176.300 0.059 0.000 1.030 413 R CA -1.113 55.036 56.100 0.082 0.000 0.882 413 R CB 1.264 31.576 30.300 0.020 0.000 1.250 413 R HN 0.064 nan 8.270 nan 0.000 0.465 414 I N 1.148 121.761 120.570 0.073 0.000 2.447 414 I HA 0.449 4.600 4.170 -0.031 0.000 0.287 414 I C 0.066 176.062 176.117 -0.201 0.000 1.023 414 I CA -0.865 60.303 61.300 -0.220 0.000 1.083 414 I CB 2.328 40.100 38.000 -0.380 0.000 1.245 414 I HN 0.865 nan 8.210 nan 0.000 0.434 415 G N 5.227 113.697 108.800 -0.550 0.000 2.389 415 G HA2 0.724 4.666 3.960 -0.031 0.000 0.328 415 G HA3 0.724 4.666 3.960 -0.031 0.000 0.328 415 G C -1.274 173.062 174.900 -0.940 0.000 1.133 415 G CA -0.249 44.287 45.100 -0.939 0.000 0.891 415 G HN 0.359 nan 8.290 nan 0.000 0.485 416 F N 0.432 120.027 119.950 -0.592 0.000 2.529 416 F HA 0.697 5.205 4.527 -0.032 0.000 0.320 416 F C 0.397 175.977 175.800 -0.366 0.000 1.118 416 F CA -0.535 57.212 58.000 -0.421 0.000 0.915 416 F CB 2.775 41.570 39.000 -0.341 0.000 1.161 416 F HN 0.712 nan 8.300 nan 0.000 0.445 417 A N 1.701 124.487 122.820 -0.057 0.000 2.539 417 A HA 0.764 5.065 4.320 -0.031 0.000 0.296 417 A C -1.326 176.416 177.584 0.263 0.000 1.073 417 A CA -0.844 51.215 52.037 0.037 0.000 0.700 417 A CB 1.224 20.109 19.000 -0.191 0.000 1.296 417 A HN 0.461 nan 8.150 nan 0.000 0.405 418 V N 1.769 121.836 119.914 0.255 0.000 2.599 418 V HA 0.224 4.325 4.120 -0.031 0.000 0.300 418 V C 1.220 177.413 176.094 0.165 0.000 1.034 418 V CA 0.514 62.916 62.300 0.169 0.000 1.115 418 V CB 1.082 32.922 31.823 0.027 0.000 0.934 418 V HN 0.946 nan 8.190 nan 0.000 0.485 419 S N 4.191 119.944 115.700 0.088 0.000 2.565 419 S HA 0.382 4.833 4.470 -0.031 0.000 0.276 419 S C 1.310 175.998 174.600 0.147 0.000 1.326 419 S CA -0.128 58.150 58.200 0.130 0.000 1.045 419 S CB 1.330 64.583 63.200 0.089 0.000 0.918 419 S HN 1.000 nan 8.310 nan 0.000 0.505 420 A N 2.947 125.809 122.820 0.070 0.000 2.172 420 A HA -0.024 4.277 4.320 -0.031 0.000 0.216 420 A C 1.987 179.589 177.584 0.031 0.000 1.154 420 A CA 1.316 53.375 52.037 0.037 0.000 0.701 420 A CB -1.176 17.805 19.000 -0.031 0.000 0.789 420 A HN 1.243 nan 8.150 nan 0.000 0.465 421 c N -1.466 117.159 118.600 0.042 0.000 3.228 421 c HA 0.298 4.849 4.570 -0.031 0.000 0.290 421 c C 1.071 175.152 174.090 -0.015 0.000 1.301 421 c CA -0.028 56.303 56.329 0.004 0.000 1.703 421 c CB -1.516 40.995 42.510 0.002 0.000 2.141 421 c HN 0.705 nan 8.230 nan 0.000 0.656 422 H N 1.522 120.553 119.070 -0.066 0.000 2.948 422 H HA 0.370 4.908 4.556 -0.031 0.000 0.351 422 H C -0.661 174.659 175.328 -0.014 0.000 1.079 422 H CA 0.435 56.422 56.048 -0.103 0.000 1.407 422 H CB 0.531 30.153 29.762 -0.233 0.000 1.373 422 H HN 0.206 nan 8.280 nan 0.000 0.605 423 V N 5.587 125.438 119.914 -0.105 0.000 2.498 423 V HA 0.272 4.373 4.120 -0.031 0.000 0.279 423 V C 0.106 176.158 176.094 -0.070 0.000 1.048 423 V CA 0.204 62.434 62.300 -0.117 0.000 0.967 423 V CB 0.026 31.786 31.823 -0.106 0.000 0.988 423 V HN 1.119 nan 8.190 nan 0.000 0.473 424 H N 1.092 119.965 119.070 -0.328 0.000 3.024 424 H HA 0.598 5.134 4.556 -0.034 0.000 0.324 424 H C -1.148 174.041 175.328 -0.231 0.000 1.347 424 H CA -1.074 54.814 56.048 -0.267 0.000 1.182 424 H CB 1.121 30.796 29.762 -0.144 0.000 1.889 424 H HN 0.577 nan 8.280 nan 0.000 0.528 425 D N -0.138 120.096 120.400 -0.277 0.000 2.530 425 D HA 0.141 4.762 4.640 -0.031 0.000 0.282 425 D C 0.468 176.623 176.300 -0.241 0.000 1.204 425 D CA -0.713 53.130 54.000 -0.262 0.000 1.093 425 D CB 0.564 41.296 40.800 -0.113 0.000 1.154 425 D HN 0.621 nan 8.370 nan 0.000 0.593 426 E N -1.418 118.644 120.200 -0.229 0.000 2.444 426 E HA 0.130 4.461 4.350 -0.031 0.000 0.191 426 E C 0.063 176.405 176.600 -0.429 0.000 1.041 426 E CA -0.047 56.155 56.400 -0.330 0.000 0.883 426 E CB 0.039 29.487 29.700 -0.420 0.000 1.024 426 E HN 0.398 nan 8.360 nan 0.000 0.470 427 F N -0.545 119.417 119.950 0.020 0.000 2.789 427 F HA 0.285 4.793 4.527 -0.031 0.000 0.320 427 F C 0.669 176.507 175.800 0.063 0.000 1.079 427 F CA 0.040 58.065 58.000 0.042 0.000 1.205 427 F CB 0.781 39.806 39.000 0.042 0.000 1.046 427 F HN -0.248 nan 8.300 nan 0.000 0.586 428 R N -1.254 119.385 120.500 0.232 0.000 2.836 428 R HA 0.764 5.085 4.340 -0.031 0.000 0.269 428 R C -1.094 175.344 176.300 0.230 0.000 1.010 428 R CA -0.640 55.575 56.100 0.192 0.000 0.930 428 R CB 2.183 32.578 30.300 0.158 0.000 1.218 428 R HN -0.220 nan 8.270 nan 0.000 0.473 429 T N 0.167 114.824 114.554 0.172 0.000 2.932 429 T HA 0.498 4.829 4.350 -0.031 0.000 0.318 429 T C -0.867 173.838 174.700 0.009 0.000 1.265 429 T CA -0.760 61.421 62.100 0.135 0.000 1.036 429 T CB 1.867 70.776 68.868 0.069 0.000 1.209 429 T HN 0.722 nan 8.240 nan 0.000 0.484 430 A N 1.448 124.190 122.820 -0.131 0.000 2.492 430 A HA 0.717 5.018 4.320 -0.031 0.000 0.236 430 A C 0.387 177.863 177.584 -0.180 0.000 1.078 430 A CA 0.206 52.081 52.037 -0.269 0.000 0.773 430 A CB -0.237 18.334 19.000 -0.715 0.000 1.023 430 A HN 1.451 nan 8.150 nan 0.000 0.504 431 A N 0.203 123.046 122.820 0.038 0.000 2.604 431 A HA 0.625 4.926 4.320 -0.031 0.000 0.295 431 A C -1.257 176.411 177.584 0.141 0.000 1.067 431 A CA -0.379 51.702 52.037 0.074 0.000 0.683 431 A CB 1.347 20.368 19.000 0.035 0.000 1.281 431 A HN 1.465 nan 8.150 nan 0.000 0.407 432 V N 1.539 121.505 119.914 0.087 0.000 2.443 432 V HA 0.605 4.707 4.120 -0.031 0.000 0.293 432 V C -0.624 175.453 176.094 -0.028 0.000 1.021 432 V CA -0.301 62.004 62.300 0.009 0.000 0.848 432 V CB 1.289 33.143 31.823 0.051 0.000 0.998 432 V HN 0.927 nan 8.190 nan 0.000 0.424 433 E N 2.637 122.753 120.200 -0.140 0.000 2.308 433 E HA 0.793 5.124 4.350 -0.031 0.000 0.275 433 E C -0.162 176.204 176.600 -0.390 0.000 0.890 433 E CA -0.657 55.648 56.400 -0.160 0.000 0.754 433 E CB 2.835 32.558 29.700 0.040 0.000 1.207 433 E HN 0.895 nan 8.360 nan 0.000 0.426 434 G N 2.055 110.415 108.800 -0.734 0.000 2.559 434 G HA2 0.545 4.486 3.960 -0.031 0.000 0.291 434 G HA3 0.545 4.486 3.960 -0.031 0.000 0.291 434 G C -3.014 171.520 174.900 -0.610 0.000 1.424 434 G CA -0.840 43.612 45.100 -1.080 0.000 0.786 434 G HN 0.333 nan 8.290 nan 0.000 0.485 435 P HA 0.720 nan 4.420 nan 0.000 0.285 435 P C -1.545 175.421 177.300 -0.557 0.000 1.269 435 P CA -0.611 62.236 63.100 -0.422 0.000 0.844 435 P CB 1.527 33.245 31.700 0.028 0.000 1.094 436 F N -0.407 119.526 119.950 -0.029 0.000 2.467 436 F HA 0.307 4.815 4.527 -0.032 0.000 0.336 436 F C 0.182 176.002 175.800 0.034 0.000 1.123 436 F CA -0.956 57.064 58.000 0.034 0.000 0.964 436 F CB 1.974 41.048 39.000 0.124 0.000 1.136 436 F HN -0.080 nan 8.300 nan 0.000 0.447 437 V N 1.972 121.986 119.914 0.166 0.000 2.383 437 V HA 0.241 4.342 4.120 -0.031 0.000 0.275 437 V C 0.442 176.585 176.094 0.082 0.000 1.036 437 V CA -0.602 61.761 62.300 0.104 0.000 0.889 437 V CB 1.242 33.107 31.823 0.069 0.000 0.985 437 V HN 0.861 nan 8.190 nan 0.000 0.459 438 T N 3.481 118.073 114.554 0.063 0.000 3.218 438 T HA 0.535 4.866 4.350 -0.031 0.000 0.236 438 T C -0.220 174.494 174.700 0.023 0.000 1.005 438 T CA -0.399 61.717 62.100 0.027 0.000 1.055 438 T CB -0.385 68.494 68.868 0.018 0.000 1.136 438 T HN 0.841 nan 8.240 nan 0.000 0.577 444 c N 1.609 120.230 118.600 0.036 0.000 2.634 444 c HA 0.542 5.093 4.570 -0.031 0.000 0.268 444 c C 1.602 175.729 174.090 0.062 0.000 1.322 444 c CA 0.601 56.958 56.329 0.046 0.000 1.737 444 c CB -0.446 42.102 42.510 0.063 0.000 1.976 444 c HN 0.480 nan 8.230 nan 0.000 0.547 445 G N -1.102 107.736 108.800 0.062 0.000 2.537 445 G HA2 0.494 4.435 3.960 -0.031 0.000 0.273 445 G HA3 0.494 4.435 3.960 -0.031 0.000 0.273 445 G C -0.230 174.716 174.900 0.077 0.000 1.189 445 G CA 0.496 45.642 45.100 0.077 0.000 0.881 445 G HN 0.518 nan 8.290 nan 0.000 0.535 446 Y N 0.000 120.357 120.300 0.095 0.000 2.660 446 Y HA 0.000 4.531 4.550 -0.031 0.000 0.201 446 Y CA 0.000 58.158 58.100 0.097 0.000 1.940 446 Y CB 0.000 38.533 38.460 0.121 0.000 1.050 446 Y HN 0.000 nan 8.280 nan 0.000 0.758