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 3in4_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 0.000 174.406 174.600 -0.323 0.000 1.055 60 S CA 0.000 57.990 58.200 -0.350 0.000 1.107 60 S CB 0.000 62.814 63.200 -0.644 0.000 0.593 61 F N 3.837 123.827 119.950 0.067 0.000 2.732 61 F HA 0.306 4.812 4.527 -0.034 0.000 0.303 61 F C 1.927 177.765 175.800 0.063 0.000 1.110 61 F CA 0.422 58.467 58.000 0.075 0.000 1.355 61 F CB -0.477 38.580 39.000 0.094 0.000 1.081 61 F HN 0.174 nan 8.300 nan 0.000 0.565 62 V N -0.812 119.182 119.914 0.134 0.000 2.380 62 V HA -0.305 3.796 4.120 -0.031 0.000 0.251 62 V C 2.329 178.486 176.094 0.105 0.000 1.063 62 V CA 2.207 64.564 62.300 0.096 0.000 1.055 62 V CB -0.750 31.100 31.823 0.044 0.000 0.657 62 V HN 0.299 nan 8.190 nan 0.000 0.455 63 E N 0.227 120.497 120.200 0.118 0.000 2.274 63 E HA -0.068 4.263 4.350 -0.031 0.000 0.194 63 E C 1.927 178.632 176.600 0.174 0.000 0.996 63 E CA 1.157 57.640 56.400 0.139 0.000 0.840 63 E CB -0.383 29.393 29.700 0.126 0.000 0.772 63 E HN 0.642 nan 8.360 nan 0.000 0.491 64 M N -0.389 119.322 119.600 0.185 0.000 2.541 64 M HA 0.097 4.558 4.480 -0.031 0.000 0.252 64 M C -0.072 176.299 176.300 0.118 0.000 1.125 64 M CA -0.084 55.321 55.300 0.174 0.000 1.091 64 M CB 0.706 33.429 32.600 0.204 0.000 1.420 64 M HN -0.173 nan 8.290 nan 0.000 0.486 65 V N 2.076 122.053 119.914 0.105 0.000 2.673 65 V HA -0.111 3.990 4.120 -0.031 0.000 0.303 65 V C 0.683 176.788 176.094 0.018 0.000 1.046 65 V CA 0.635 62.971 62.300 0.061 0.000 1.126 65 V CB 0.431 32.286 31.823 0.052 0.000 0.934 65 V HN 0.546 nan 8.190 nan 0.000 0.487 66 D N 3.010 123.414 120.400 0.006 0.000 2.945 66 D HA -0.191 4.431 4.640 -0.031 0.000 0.225 66 D C 0.998 177.270 176.300 -0.045 0.000 1.158 66 D CA 1.148 55.137 54.000 -0.019 0.000 0.805 66 D CB -0.840 39.942 40.800 -0.031 0.000 1.098 66 D HN 0.912 nan 8.370 nan 0.000 0.426 67 N N 0.150 118.836 118.700 -0.022 0.000 2.434 67 N HA 0.003 4.724 4.740 -0.031 0.000 0.196 67 N C 0.302 175.808 175.510 -0.007 0.000 1.183 67 N CA 0.248 53.281 53.050 -0.027 0.000 0.849 67 N CB -0.062 38.459 38.487 0.055 0.000 0.992 67 N HN 0.411 nan 8.380 nan 0.000 0.460 68 L N -0.108 121.103 121.223 -0.019 0.000 2.354 68 L HA 0.601 4.922 4.340 -0.031 0.000 0.269 68 L C 0.150 176.967 176.870 -0.089 0.000 1.005 68 L CA -0.873 53.948 54.840 -0.031 0.000 0.819 68 L CB 1.865 43.935 42.059 0.019 0.000 1.311 68 L HN -0.048 nan 8.230 nan 0.000 0.423 69 R N 0.760 121.069 120.500 -0.317 0.000 2.764 69 R HA 0.858 5.179 4.340 -0.031 0.000 0.270 69 R C -0.815 174.953 176.300 -0.885 0.000 1.014 69 R CA -0.817 55.005 56.100 -0.463 0.000 0.904 69 R CB 2.318 32.395 30.300 -0.372 0.000 1.236 69 R HN 0.844 nan 8.270 nan 0.000 0.466 70 G N 0.691 109.165 108.800 -0.543 0.000 2.356 70 G HA2 0.268 4.209 3.960 -0.031 0.000 0.294 70 G HA3 0.268 4.209 3.960 -0.031 0.000 0.294 70 G C -1.721 173.091 174.900 -0.148 0.000 1.423 70 G CA -0.683 44.208 45.100 -0.349 0.000 0.806 70 G HN 0.123 nan 8.290 nan 0.000 0.527 71 K N 0.741 121.126 120.400 -0.025 0.000 2.182 71 K HA 0.552 4.853 4.320 -0.031 0.000 0.262 71 K C 0.397 176.959 176.600 -0.064 0.000 0.957 71 K CA -0.559 55.715 56.287 -0.022 0.000 0.842 71 K CB 1.739 34.259 32.500 0.034 0.000 1.099 71 K HN 0.606 nan 8.250 nan 0.000 0.438 72 S N 1.080 116.748 115.700 -0.054 0.000 2.737 72 S HA 0.095 4.546 4.470 -0.031 0.000 0.315 72 S C 1.197 175.789 174.600 -0.012 0.000 1.236 72 S CA 1.556 59.733 58.200 -0.038 0.000 1.093 72 S CB -0.616 62.591 63.200 0.013 0.000 0.832 72 S HN 0.849 nan 8.310 nan 0.000 0.507 73 G N 4.174 112.967 108.800 -0.012 0.000 2.195 73 G HA2 -0.235 3.707 3.960 -0.031 0.000 0.246 73 G HA3 -0.235 3.707 3.960 -0.031 0.000 0.246 73 G C 0.390 175.312 174.900 0.036 0.000 0.984 73 G CA 0.507 45.619 45.100 0.019 0.000 0.633 73 G HN 0.718 nan 8.290 nan 0.000 0.525 74 Q N 0.002 119.828 119.800 0.045 0.000 2.155 74 Q HA 0.488 4.810 4.340 -0.031 0.000 0.220 74 Q C 0.976 177.123 176.000 0.245 0.000 0.819 74 Q CA 0.294 56.185 55.803 0.147 0.000 1.032 74 Q CB 1.332 30.150 28.738 0.133 0.000 1.151 74 Q HN 1.680 nan 8.270 nan 0.000 0.487 75 G N 0.597 109.433 108.800 0.060 0.000 2.730 75 G HA2 -0.253 3.688 3.960 -0.031 0.000 0.686 75 G HA3 -0.253 3.688 3.960 -0.031 0.000 0.686 75 G C -1.269 173.569 174.900 -0.103 0.000 1.343 75 G CA -0.976 44.128 45.100 0.007 0.000 0.826 75 G HN 0.164 nan 8.290 nan 0.000 0.582 76 Y N 0.111 120.366 120.300 -0.076 0.000 2.342 76 Y HA 0.652 5.176 4.550 -0.044 0.000 0.334 76 Y C 0.777 176.602 175.900 -0.125 0.000 1.067 76 Y CA -0.095 57.925 58.100 -0.134 0.000 1.128 76 Y CB 1.613 39.999 38.460 -0.123 0.000 1.200 76 Y HN 0.756 nan 8.280 nan 0.000 0.464 77 Y N 0.338 120.683 120.300 0.075 0.000 2.536 77 Y HA 0.815 5.358 4.550 -0.011 0.000 0.347 77 Y C -1.524 174.405 175.900 0.049 0.000 1.000 77 Y CA -1.625 56.484 58.100 0.015 0.000 1.051 77 Y CB 1.147 39.651 38.460 0.074 0.000 1.259 77 Y HN 0.418 nan 8.280 nan 0.000 0.468 78 V N 2.203 122.256 119.914 0.231 0.000 2.715 78 V HA 0.372 4.474 4.120 -0.031 0.000 0.310 78 V C -0.563 175.655 176.094 0.206 0.000 1.054 78 V CA -0.810 61.591 62.300 0.169 0.000 0.928 78 V CB 1.731 33.587 31.823 0.054 0.000 1.007 78 V HN 0.998 nan 8.190 nan 0.000 0.437 79 E N 5.411 125.735 120.200 0.207 0.000 2.360 79 E HA 0.411 4.742 4.350 -0.031 0.000 0.269 79 E C -0.810 175.852 176.600 0.104 0.000 1.022 79 E CA -0.110 56.395 56.400 0.176 0.000 0.887 79 E CB 0.722 30.548 29.700 0.211 0.000 0.990 79 E HN 0.693 nan 8.360 nan 0.000 0.426 80 M N 2.181 121.826 119.600 0.074 0.000 2.593 80 M HA 0.314 4.775 4.480 -0.031 0.000 0.290 80 M C -0.664 175.663 176.300 0.045 0.000 1.244 80 M CA -0.975 54.344 55.300 0.031 0.000 0.857 80 M CB 2.454 35.047 32.600 -0.011 0.000 1.738 80 M HN 0.518 nan 8.290 nan 0.000 0.461 81 T N -0.658 113.917 114.554 0.034 0.000 2.885 81 T HA 0.836 5.167 4.350 -0.031 0.000 0.285 81 T C -0.775 173.958 174.700 0.054 0.000 1.019 81 T CA -0.768 61.360 62.100 0.046 0.000 1.010 81 T CB 1.672 70.564 68.868 0.040 0.000 1.022 81 T HN 0.433 nan 8.240 nan 0.000 0.466 82 V N 1.665 121.615 119.914 0.061 0.000 2.709 82 V HA 0.862 4.963 4.120 -0.031 0.000 0.308 82 V C 0.798 176.972 176.094 0.133 0.000 1.062 82 V CA 0.322 62.651 62.300 0.049 0.000 0.901 82 V CB 0.984 32.721 31.823 -0.144 0.000 1.003 82 V HN 1.649 nan 8.190 nan 0.000 0.425 83 G N 3.935 112.834 108.800 0.166 0.000 2.796 83 G HA2 -0.036 3.905 3.960 -0.031 0.000 0.571 83 G HA3 -0.036 3.905 3.960 -0.031 0.000 0.571 83 G C -0.421 174.564 174.900 0.142 0.000 1.370 83 G CA -0.239 44.992 45.100 0.218 0.000 0.856 83 G HN 0.977 nan 8.290 nan 0.000 0.538 84 S N 2.098 117.876 115.700 0.129 0.000 2.605 84 S HA 0.701 5.153 4.470 -0.031 0.000 0.308 84 S C -2.412 172.230 174.600 0.071 0.000 1.113 84 S CA -0.703 57.549 58.200 0.086 0.000 1.049 84 S CB 2.403 65.649 63.200 0.076 0.000 1.001 84 S HN 0.668 nan 8.310 nan 0.000 0.480 85 P HA 0.286 nan 4.420 nan 0.000 0.272 85 P C -2.717 174.618 177.300 0.059 0.000 1.240 85 P CA -1.456 61.672 63.100 0.047 0.000 0.791 85 P CB -0.494 31.224 31.700 0.031 0.000 0.978 86 P HA 0.019 nan 4.420 nan 0.000 0.261 86 P C -0.718 176.617 177.300 0.058 0.000 1.183 86 P CA 0.659 63.793 63.100 0.057 0.000 0.761 86 P CB 0.077 31.801 31.700 0.039 0.000 0.785 87 Q N 1.716 121.564 119.800 0.080 0.000 2.347 87 Q HA 0.270 4.591 4.340 -0.031 0.000 0.262 87 Q C -0.234 175.804 176.000 0.065 0.000 0.980 87 Q CA -0.429 55.420 55.803 0.077 0.000 0.867 87 Q CB 0.868 29.685 28.738 0.132 0.000 1.242 87 Q HN 0.342 nan 8.270 nan 0.000 0.453 88 T N 4.218 118.799 114.554 0.046 0.000 2.814 88 T HA 0.389 4.720 4.350 -0.031 0.000 0.297 88 T C -0.194 174.535 174.700 0.048 0.000 0.956 88 T CA 0.077 62.204 62.100 0.046 0.000 1.123 88 T CB 0.091 68.983 68.868 0.040 0.000 0.902 88 T HN 0.333 nan 8.240 nan 0.000 0.528 89 L N 3.505 124.762 121.223 0.058 0.000 2.434 89 L HA 0.488 4.810 4.340 -0.031 0.000 0.260 89 L C -0.413 176.497 176.870 0.067 0.000 0.983 89 L CA -1.291 53.584 54.840 0.058 0.000 0.820 89 L CB 2.027 44.129 42.059 0.071 0.000 1.361 89 L HN 0.398 nan 8.230 nan 0.000 0.410 90 N N 2.983 121.704 118.700 0.035 0.000 2.434 90 N HA 0.495 5.216 4.740 -0.031 0.000 0.272 90 N C -0.997 174.577 175.510 0.107 0.000 1.040 90 N CA -0.282 52.781 53.050 0.022 0.000 0.956 90 N CB 1.710 40.006 38.487 -0.318 0.000 1.108 90 N HN 0.322 nan 8.380 nan 0.000 0.481 91 I N 2.762 123.420 120.570 0.148 0.000 2.410 91 I HA 0.203 4.354 4.170 -0.031 0.000 0.286 91 I C 0.123 176.244 176.117 0.006 0.000 1.009 91 I CA -0.931 60.433 61.300 0.107 0.000 1.111 91 I CB 1.375 39.445 38.000 0.118 0.000 1.262 91 I HN 0.313 nan 8.210 nan 0.000 0.443 92 L N 7.904 128.986 121.223 -0.236 0.000 2.559 92 L HA 0.058 4.380 4.340 -0.031 0.000 0.274 92 L C -0.172 176.532 176.870 -0.277 0.000 1.205 92 L CA 0.473 55.037 54.840 -0.461 0.000 0.907 92 L CB 0.521 41.886 42.059 -1.156 0.000 1.153 92 L HN 0.342 nan 8.230 nan 0.000 0.490 93 V N 5.272 125.073 119.914 -0.188 0.000 2.427 93 V HA 0.223 4.325 4.120 -0.031 0.000 0.268 93 V C -0.194 175.785 176.094 -0.192 0.000 1.046 93 V CA -0.195 61.991 62.300 -0.189 0.000 0.970 93 V CB 0.829 32.554 31.823 -0.163 0.000 1.001 93 V HN 0.786 nan 8.190 nan 0.000 0.476 94 D N 3.223 123.505 120.400 -0.197 0.000 2.473 94 D HA 0.260 4.881 4.640 -0.031 0.000 0.253 94 D C 0.959 177.197 176.300 -0.104 0.000 1.233 94 D CA -0.222 53.690 54.000 -0.147 0.000 0.908 94 D CB 1.968 42.676 40.800 -0.153 0.000 1.170 94 D HN 0.576 nan 8.370 nan 0.000 0.558 95 T N -0.108 114.405 114.554 -0.067 0.000 3.129 95 T HA 0.186 4.517 4.350 -0.031 0.000 0.251 95 T C 1.429 176.246 174.700 0.195 0.000 1.117 95 T CA 0.266 62.391 62.100 0.042 0.000 1.034 95 T CB 0.235 69.057 68.868 -0.077 0.000 0.968 95 T HN 0.296 nan 8.240 nan 0.000 0.526 96 G N 0.915 109.782 108.800 0.111 0.000 3.337 96 G HA2 0.458 4.399 3.960 -0.031 0.000 0.246 96 G HA3 0.458 4.399 3.960 -0.031 0.000 0.246 96 G C 0.245 175.225 174.900 0.134 0.000 1.131 96 G CA 0.108 45.307 45.100 0.166 0.000 0.773 96 G HN 0.779 nan 8.290 nan 0.000 0.544 97 S N -2.024 113.705 115.700 0.048 0.000 2.656 97 S HA 0.638 5.090 4.470 -0.031 0.000 0.273 97 S C -0.102 174.492 174.600 -0.011 0.000 1.168 97 S CA -0.233 57.974 58.200 0.011 0.000 0.817 97 S CB 1.709 64.928 63.200 0.032 0.000 1.146 97 S HN -0.042 nan 8.310 nan 0.000 0.475 98 S N 0.150 115.855 115.700 0.009 0.000 2.900 98 S HA 0.382 4.833 4.470 -0.031 0.000 0.253 98 S C -0.541 174.111 174.600 0.086 0.000 1.029 98 S CA -0.450 57.764 58.200 0.024 0.000 1.096 98 S CB -0.344 62.858 63.200 0.004 0.000 1.067 98 S HN 0.676 nan 8.310 nan 0.000 0.610 99 N N 1.312 120.075 118.700 0.104 0.000 2.430 99 N HA 0.441 5.162 4.740 -0.031 0.000 0.292 99 N C -1.285 174.311 175.510 0.143 0.000 1.051 99 N CA -0.436 52.699 53.050 0.142 0.000 0.917 99 N CB 0.665 39.257 38.487 0.174 0.000 1.164 99 N HN 0.117 nan 8.380 nan 0.000 0.484 100 F N 2.783 122.731 119.950 -0.003 0.000 2.368 100 F HA 0.592 5.099 4.527 -0.034 0.000 0.362 100 F C -0.449 175.304 175.800 -0.079 0.000 1.137 100 F CA -1.488 56.476 58.000 -0.060 0.000 1.161 100 F CB -0.452 38.532 39.000 -0.027 0.000 1.265 100 F HN 0.431 nan 8.300 nan 0.000 0.530 101 A N 6.454 129.066 122.820 -0.346 0.000 2.330 101 A HA 0.741 5.043 4.320 -0.031 0.000 0.313 101 A C -1.336 176.015 177.584 -0.389 0.000 1.124 101 A CA -0.400 51.354 52.037 -0.471 0.000 0.774 101 A CB 1.161 19.677 19.000 -0.808 0.000 1.198 101 A HN 1.023 nan 8.150 nan 0.000 0.465 102 V N 0.510 120.237 119.914 -0.312 0.000 2.709 102 V HA 0.905 5.006 4.120 -0.031 0.000 0.308 102 V C 0.387 176.555 176.094 0.124 0.000 1.062 102 V CA -0.186 62.054 62.300 -0.100 0.000 0.901 102 V CB 1.218 32.879 31.823 -0.270 0.000 1.003 102 V HN 1.523 nan 8.190 nan 0.000 0.425 103 G N 2.536 111.514 108.800 0.297 0.000 2.265 103 G HA2 0.500 4.442 3.960 -0.031 0.000 0.240 103 G HA3 0.500 4.442 3.960 -0.031 0.000 0.240 103 G C 0.511 175.530 174.900 0.199 0.000 1.270 103 G CA 0.213 45.462 45.100 0.250 0.000 0.901 103 G HN 2.072 nan 8.290 nan 0.000 0.507 104 A N 1.399 124.292 122.820 0.121 0.000 2.568 104 A HA 0.780 5.081 4.320 -0.031 0.000 0.287 104 A C 0.529 178.041 177.584 -0.121 0.000 0.967 104 A CA 0.706 52.827 52.037 0.140 0.000 1.004 104 A CB 0.093 19.186 19.000 0.156 0.000 1.233 104 A HN 1.982 nan 8.150 nan 0.000 0.513 105 A N -0.011 122.530 122.820 -0.465 0.000 2.604 105 A HA 0.769 5.070 4.320 -0.031 0.000 0.295 105 A C -3.314 173.713 177.584 -0.928 0.000 1.067 105 A CA -1.353 50.264 52.037 -0.701 0.000 0.683 105 A CB 0.546 19.386 19.000 -0.267 0.000 1.281 105 A HN 0.022 nan 8.150 nan 0.000 0.407 106 P HA 0.218 nan 4.420 nan 0.000 0.265 106 P C -0.765 176.402 177.300 -0.221 0.000 1.187 106 P CA 0.745 63.577 63.100 -0.448 0.000 0.766 106 P CB 0.158 31.732 31.700 -0.211 0.000 0.820 107 H N 2.756 121.661 119.070 -0.276 0.000 3.085 107 H HA 0.180 4.717 4.556 -0.031 0.000 0.356 107 H C -2.236 172.930 175.328 -0.270 0.000 1.178 107 H CA -1.697 54.190 56.048 -0.268 0.000 1.214 107 H CB 1.969 31.536 29.762 -0.324 0.000 1.881 107 H HN 0.127 nan 8.280 nan 0.000 0.538 108 P HA -0.121 nan 4.420 nan 0.000 0.217 108 P C 0.963 178.186 177.300 -0.128 0.000 1.148 108 P CA 1.239 64.096 63.100 -0.405 0.000 0.828 108 P CB 0.059 31.365 31.700 -0.657 0.000 0.783 109 F N -1.935 118.072 119.950 0.096 0.000 2.698 109 F HA 0.179 4.690 4.527 -0.028 0.000 0.295 109 F C 1.245 176.824 175.800 -0.368 0.000 1.124 109 F CA -0.511 57.430 58.000 -0.100 0.000 1.426 109 F CB -0.844 38.156 39.000 0.001 0.000 1.120 109 F HN -0.183 nan 8.300 nan 0.000 0.583 110 L N -0.222 120.895 121.223 -0.177 0.000 2.292 110 L HA 0.237 4.559 4.340 -0.031 0.000 0.284 110 L C 0.664 177.360 176.870 -0.290 0.000 1.065 110 L CA -0.182 54.483 54.840 -0.291 0.000 0.806 110 L CB 1.124 43.004 42.059 -0.298 0.000 1.175 110 L HN 0.093 nan 8.230 nan 0.000 0.431 111 H N 1.845 120.912 119.070 -0.005 0.000 2.652 111 H HA 0.207 4.743 4.556 -0.033 0.000 0.274 111 H C -0.260 175.074 175.328 0.010 0.000 1.021 111 H CA -0.309 55.745 56.048 0.011 0.000 1.187 111 H CB 0.549 30.305 29.762 -0.011 0.000 1.505 111 H HN 0.496 nan 8.280 nan 0.000 0.530 112 R N -0.430 120.130 120.500 0.099 0.000 2.692 112 R HA 0.390 4.712 4.340 -0.031 0.000 0.269 112 R C -1.930 174.424 176.300 0.089 0.000 1.030 112 R CA -1.126 54.985 56.100 0.019 0.000 0.882 112 R CB 1.460 31.748 30.300 -0.019 0.000 1.250 112 R HN 0.077 nan 8.270 nan 0.000 0.465 113 Y N -1.794 118.503 120.300 -0.005 0.000 2.689 113 Y HA 0.487 5.017 4.550 -0.032 0.000 0.333 113 Y C -1.667 174.281 175.900 0.079 0.000 1.208 113 Y CA -1.726 56.383 58.100 0.014 0.000 1.055 113 Y CB 0.672 39.115 38.460 -0.029 0.000 1.304 113 Y HN 0.604 nan 8.280 nan 0.000 0.455 114 Y N 2.945 123.341 120.300 0.161 0.000 2.496 114 Y HA 0.330 4.861 4.550 -0.031 0.000 0.334 114 Y C -0.561 175.396 175.900 0.095 0.000 1.080 114 Y CA -0.583 57.555 58.100 0.063 0.000 1.355 114 Y CB 0.750 39.233 38.460 0.039 0.000 1.193 114 Y HN 0.646 nan 8.280 nan 0.000 0.523 115 Q N 7.305 126.925 119.800 -0.300 0.000 2.462 115 Q HA 0.284 4.605 4.340 -0.031 0.000 0.247 115 Q C 0.892 176.529 176.000 -0.606 0.000 1.044 115 Q CA -0.513 55.075 55.803 -0.359 0.000 0.803 115 Q CB 1.208 29.815 28.738 -0.219 0.000 1.190 115 Q HN 0.814 nan 8.270 nan 0.000 0.507 116 R N 1.294 121.273 120.500 -0.867 0.000 2.103 116 R HA -0.216 4.105 4.340 -0.031 0.000 0.242 116 R C 2.163 178.173 176.300 -0.484 0.000 1.142 116 R CA 1.753 57.282 56.100 -0.952 0.000 0.960 116 R CB 0.040 29.589 30.300 -1.251 0.000 0.858 116 R HN 0.607 nan 8.270 nan 0.000 0.439 117 Q N 1.097 120.706 119.800 -0.317 0.000 2.364 117 Q HA -0.133 4.189 4.340 -0.031 0.000 0.207 117 Q C 1.540 177.484 176.000 -0.094 0.000 0.970 117 Q CA 1.428 57.139 55.803 -0.152 0.000 0.888 117 Q CB -0.116 28.559 28.738 -0.105 0.000 0.951 117 Q HN 0.445 nan 8.270 nan 0.000 0.469 118 L N 1.031 122.184 121.223 -0.116 0.000 2.591 118 L HA 0.187 4.509 4.340 -0.031 0.000 0.228 118 L C 0.899 177.761 176.870 -0.013 0.000 1.133 118 L CA -0.041 54.763 54.840 -0.059 0.000 0.880 118 L CB 0.276 42.293 42.059 -0.069 0.000 1.033 118 L HN 0.024 nan 8.230 nan 0.000 0.450 119 S N -0.695 115.003 115.700 -0.003 0.000 2.474 119 S HA 0.174 4.625 4.470 -0.031 0.000 0.321 119 S C 1.159 175.827 174.600 0.114 0.000 1.080 119 S CA -0.480 57.770 58.200 0.084 0.000 1.106 119 S CB 1.340 64.640 63.200 0.167 0.000 0.984 119 S HN 0.284 nan 8.310 nan 0.000 0.464 120 S N 3.047 118.805 115.700 0.096 0.000 2.515 120 S HA -0.068 4.383 4.470 -0.031 0.000 0.231 120 S C 1.270 175.935 174.600 0.109 0.000 0.987 120 S CA 1.050 59.303 58.200 0.089 0.000 0.936 120 S CB -0.623 62.614 63.200 0.062 0.000 0.766 120 S HN 0.843 nan 8.310 nan 0.000 0.528 121 T N -2.452 112.186 114.554 0.140 0.000 3.054 121 T HA 0.257 4.588 4.350 -0.031 0.000 0.255 121 T C 0.145 174.947 174.700 0.169 0.000 1.035 121 T CA -0.616 61.561 62.100 0.128 0.000 0.941 121 T CB -0.610 68.324 68.868 0.110 0.000 1.026 121 T HN 0.429 nan 8.240 nan 0.000 0.533 122 Y N 3.178 123.538 120.300 0.100 0.000 2.511 122 Y HA 0.427 4.958 4.550 -0.031 0.000 0.332 122 Y C 0.094 176.046 175.900 0.087 0.000 1.177 122 Y CA -0.790 57.383 58.100 0.122 0.000 1.422 122 Y CB 0.460 38.994 38.460 0.123 0.000 1.271 122 Y HN 0.027 nan 8.280 nan 0.000 0.550 123 R N 4.766 124.857 120.500 -0.681 0.000 2.502 123 R HA 0.173 4.495 4.340 -0.031 0.000 0.300 123 R C -1.493 174.343 176.300 -0.773 0.000 0.984 123 R CA -1.046 54.723 56.100 -0.551 0.000 0.882 123 R CB 1.274 31.441 30.300 -0.221 0.000 1.180 123 R HN 0.661 nan 8.270 nan 0.000 0.444 124 D N 2.716 122.796 120.400 -0.533 0.000 2.350 124 D HA 0.069 4.691 4.640 -0.031 0.000 0.249 124 D C 0.557 176.793 176.300 -0.107 0.000 1.119 124 D CA 0.002 53.853 54.000 -0.247 0.000 0.886 124 D CB 1.285 42.089 40.800 0.007 0.000 1.195 124 D HN 0.479 nan 8.370 nan 0.000 0.437 125 L N 2.953 124.156 121.223 -0.033 0.000 2.607 125 L HA 0.178 4.499 4.340 -0.031 0.000 0.228 125 L C 0.473 177.357 176.870 0.024 0.000 1.123 125 L CA -0.200 54.640 54.840 0.000 0.000 0.890 125 L CB -0.008 42.066 42.059 0.024 0.000 1.103 125 L HN 0.386 nan 8.230 nan 0.000 0.468 126 R N 1.412 121.934 120.500 0.036 0.000 3.092 126 R HA -0.208 4.113 4.340 -0.031 0.000 0.245 126 R C -0.289 176.035 176.300 0.041 0.000 0.881 126 R CA 0.750 56.874 56.100 0.041 0.000 0.614 126 R CB -1.328 28.988 30.300 0.028 0.000 1.128 126 R HN 0.247 nan 8.270 nan 0.000 0.483 127 K N -0.053 120.380 120.400 0.054 0.000 2.575 127 K HA 0.432 4.733 4.320 -0.031 0.000 0.255 127 K C -0.353 176.284 176.600 0.062 0.000 0.953 127 K CA -0.091 56.226 56.287 0.050 0.000 0.840 127 K CB 1.442 33.970 32.500 0.047 0.000 1.303 127 K HN 0.234 nan 8.250 nan 0.000 0.438 128 G N 1.405 110.234 108.800 0.049 0.000 2.477 128 G HA2 0.604 4.545 3.960 -0.031 0.000 0.304 128 G HA3 0.604 4.545 3.960 -0.031 0.000 0.304 128 G C -1.279 173.648 174.900 0.045 0.000 1.175 128 G CA -0.540 44.591 45.100 0.051 0.000 0.907 128 G HN 0.358 nan 8.290 nan 0.000 0.509 129 V N 0.531 120.469 119.914 0.040 0.000 2.841 129 V HA 0.730 4.831 4.120 -0.031 0.000 0.310 129 V C -2.011 174.037 176.094 -0.077 0.000 1.090 129 V CA -0.922 61.364 62.300 -0.024 0.000 0.930 129 V CB 2.022 33.830 31.823 -0.026 0.000 1.014 129 V HN 0.803 nan 8.190 nan 0.000 0.425 130 Y N 5.550 125.665 120.300 -0.308 0.000 2.317 130 Y HA 0.684 5.215 4.550 -0.031 0.000 0.325 130 Y C -1.280 174.356 175.900 -0.441 0.000 1.066 130 Y CA -0.929 56.963 58.100 -0.348 0.000 1.203 130 Y CB 1.873 40.219 38.460 -0.190 0.000 1.127 130 Y HN 0.381 nan 8.280 nan 0.000 0.451 131 V N 9.356 128.639 119.914 -1.051 0.000 2.266 131 V HA 0.424 4.525 4.120 -0.031 0.000 0.271 131 V C -2.371 173.298 176.094 -0.708 0.000 1.032 131 V CA -1.499 60.224 62.300 -0.961 0.000 0.806 131 V CB 0.735 31.807 31.823 -1.253 0.000 1.052 131 V HN 0.613 nan 8.190 nan 0.000 0.449 132 P HA 0.593 nan 4.420 nan 0.000 0.282 132 P C -1.400 175.858 177.300 -0.070 0.000 1.259 132 P CA -0.181 62.645 63.100 -0.456 0.000 0.826 132 P CB 1.952 33.323 31.700 -0.548 0.000 1.064 133 Y N -2.763 117.483 120.300 -0.089 0.000 3.044 133 Y HA 0.457 4.989 4.550 -0.031 0.000 0.295 133 Y C 1.446 177.353 175.900 0.012 0.000 1.754 133 Y CA -0.694 57.394 58.100 -0.020 0.000 1.082 133 Y CB -0.690 37.786 38.460 0.027 0.000 1.973 133 Y HN 0.121 nan 8.280 nan 0.000 0.427 134 T N -0.418 114.273 114.554 0.229 0.000 2.809 134 T HA -0.056 4.276 4.350 -0.031 0.000 0.260 134 T C 2.060 176.778 174.700 0.031 0.000 1.039 134 T CA 2.224 64.386 62.100 0.104 0.000 1.141 134 T CB -0.662 68.290 68.868 0.139 0.000 0.869 134 T HN 0.697 nan 8.240 nan 0.000 0.437 135 Q N 0.707 120.580 119.800 0.122 0.000 1.941 135 Q HA 0.339 4.661 4.340 -0.031 0.000 0.201 135 Q C 1.959 177.904 176.000 -0.091 0.000 0.982 135 Q CA 1.672 57.527 55.803 0.087 0.000 0.839 135 Q CB -1.078 27.837 28.738 0.294 0.000 0.904 135 Q HN 0.633 nan 8.270 nan 0.000 0.427 136 G N -1.080 107.495 108.800 -0.376 0.000 3.420 136 G HA2 0.524 4.465 3.960 -0.031 0.000 0.183 136 G HA3 0.524 4.465 3.960 -0.031 0.000 0.183 136 G C -0.719 173.745 174.900 -0.726 0.000 1.315 136 G CA 0.511 45.406 45.100 -0.341 0.000 0.958 136 G HN 0.926 nan 8.290 nan 0.000 0.745 137 K N -1.514 118.635 120.400 -0.418 0.000 2.886 137 K HA 0.442 4.743 4.320 -0.031 0.000 0.291 137 K C -1.863 174.825 176.600 0.146 0.000 1.057 137 K CA -0.799 55.328 56.287 -0.267 0.000 0.797 137 K CB 0.595 32.947 32.500 -0.246 0.000 1.490 137 K HN 1.085 nan 8.250 nan 0.000 0.365 138 W N 0.147 121.405 121.300 -0.069 0.000 3.097 138 W HA 0.731 5.375 4.660 -0.027 0.000 0.335 138 W C -1.518 174.958 176.519 -0.071 0.000 1.114 138 W CA -0.360 56.863 57.345 -0.205 0.000 1.231 138 W CB 1.224 30.282 29.460 -0.670 0.000 1.388 138 W HN 0.701 nan 8.180 nan 0.000 0.485 139 E N 1.189 121.495 120.200 0.177 0.000 2.244 139 E HA 0.767 5.099 4.350 -0.031 0.000 0.266 139 E C -0.127 176.603 176.600 0.217 0.000 0.914 139 E CA -0.649 55.831 56.400 0.133 0.000 0.794 139 E CB 2.673 32.454 29.700 0.135 0.000 1.210 139 E HN 0.740 nan 8.360 nan 0.000 0.414 140 G N 1.124 110.026 108.800 0.170 0.000 2.489 140 G HA2 0.362 4.304 3.960 -0.031 0.000 0.305 140 G HA3 0.362 4.304 3.960 -0.031 0.000 0.305 140 G C -1.533 173.458 174.900 0.152 0.000 1.311 140 G CA -0.712 44.510 45.100 0.203 0.000 0.813 140 G HN 0.416 nan 8.290 nan 0.000 0.480 141 E N -0.180 120.119 120.200 0.166 0.000 2.234 141 E HA 0.483 4.814 4.350 -0.031 0.000 0.266 141 E C -0.725 175.990 176.600 0.192 0.000 0.877 141 E CA -0.650 55.841 56.400 0.152 0.000 0.758 141 E CB 2.799 32.580 29.700 0.135 0.000 1.170 141 E HN 0.306 nan 8.360 nan 0.000 0.415 142 L N 1.976 123.300 121.223 0.167 0.000 2.350 142 L HA 0.698 5.019 4.340 -0.031 0.000 0.275 142 L C 0.620 177.593 176.870 0.172 0.000 1.099 142 L CA -0.144 54.798 54.840 0.169 0.000 0.808 142 L CB 1.045 43.180 42.059 0.127 0.000 1.149 142 L HN 0.723 nan 8.230 nan 0.000 0.442 143 G N 0.413 109.321 108.800 0.180 0.000 2.550 143 G HA2 0.566 4.507 3.960 -0.031 0.000 0.293 143 G HA3 0.566 4.507 3.960 -0.031 0.000 0.293 143 G C -1.254 173.702 174.900 0.094 0.000 1.402 143 G CA -0.208 44.943 45.100 0.085 0.000 0.784 143 G HN 0.558 nan 8.290 nan 0.000 0.482 144 T N -1.854 112.692 114.554 -0.013 0.000 2.907 144 T HA 0.773 5.104 4.350 -0.031 0.000 0.292 144 T C -1.477 173.287 174.700 0.107 0.000 1.043 144 T CA -0.630 61.511 62.100 0.067 0.000 1.003 144 T CB 2.830 71.715 68.868 0.027 0.000 1.084 144 T HN 0.614 nan 8.240 nan 0.000 0.483 145 D N 0.218 120.719 120.400 0.168 0.000 2.653 145 D HA 0.310 4.932 4.640 -0.031 0.000 0.258 145 D C -0.725 175.666 176.300 0.151 0.000 1.252 145 D CA -0.664 53.455 54.000 0.199 0.000 0.777 145 D CB 1.910 42.908 40.800 0.330 0.000 1.339 145 D HN 0.695 nan 8.370 nan 0.000 0.422 146 L N 0.997 122.300 121.223 0.133 0.000 2.453 146 L HA 0.363 4.684 4.340 -0.031 0.000 0.272 146 L C -0.097 176.839 176.870 0.110 0.000 1.182 146 L CA -0.193 54.708 54.840 0.100 0.000 0.858 146 L CB 0.673 42.781 42.059 0.082 0.000 1.120 146 L HN 0.081 nan 8.230 nan 0.000 0.474 147 V N 2.200 122.178 119.914 0.107 0.000 2.709 147 V HA 0.581 4.682 4.120 -0.031 0.000 0.308 147 V C -0.282 175.868 176.094 0.094 0.000 1.062 147 V CA -0.485 61.882 62.300 0.111 0.000 0.901 147 V CB 2.061 33.982 31.823 0.164 0.000 1.003 147 V HN 0.847 nan 8.190 nan 0.000 0.425 148 S N 4.283 120.015 115.700 0.054 0.000 2.564 148 S HA 0.786 5.237 4.470 -0.031 0.000 0.274 148 S C -1.356 173.252 174.600 0.014 0.000 1.124 148 S CA -0.610 57.615 58.200 0.042 0.000 0.869 148 S CB 1.756 64.973 63.200 0.027 0.000 1.105 148 S HN 0.566 nan 8.310 nan 0.000 0.472 149 I N 4.027 124.610 120.570 0.021 0.000 2.437 149 I HA 0.342 4.494 4.170 -0.031 0.000 0.279 149 I C -1.940 174.179 176.117 0.003 0.000 1.028 149 I CA -2.376 58.931 61.300 0.012 0.000 1.142 149 I CB 2.048 40.062 38.000 0.023 0.000 1.266 149 I HN 0.488 nan 8.210 nan 0.000 0.461 150 P HA -0.169 nan 4.420 nan 0.000 0.215 150 P C 0.707 177.850 177.300 -0.262 0.000 1.153 150 P CA 1.532 64.531 63.100 -0.167 0.000 0.853 150 P CB 0.079 31.639 31.700 -0.233 0.000 0.788 151 H N -1.145 117.954 119.070 0.048 0.000 2.577 151 H HA 0.460 5.011 4.556 -0.008 0.000 0.306 151 H C 1.052 176.419 175.328 0.065 0.000 1.109 151 H CA 0.099 56.180 56.048 0.055 0.000 1.063 151 H CB -0.131 29.664 29.762 0.054 0.000 1.535 151 H HN 0.127 nan 8.280 nan 0.000 0.532 152 G N 1.085 109.955 108.800 0.116 0.000 3.257 152 G HA2 0.317 4.259 3.960 -0.031 0.000 0.205 152 G HA3 0.317 4.259 3.960 -0.031 0.000 0.205 152 G C -2.495 172.466 174.900 0.103 0.000 1.234 152 G CA -1.237 43.932 45.100 0.115 0.000 0.918 152 G HN -0.049 nan 8.290 nan 0.000 0.602 153 P HA 0.113 nan 4.420 nan 0.000 0.269 153 P C -0.695 176.634 177.300 0.049 0.000 1.209 153 P CA -0.222 62.931 63.100 0.087 0.000 0.776 153 P CB 0.780 32.523 31.700 0.072 0.000 0.876 154 N N 1.947 120.671 118.700 0.040 0.000 3.178 154 N HA 0.230 4.951 4.740 -0.031 0.000 0.300 154 N C -0.588 174.929 175.510 0.012 0.000 1.242 154 N CA -0.258 52.804 53.050 0.020 0.000 1.192 154 N CB -0.883 37.614 38.487 0.017 0.000 1.463 154 N HN 0.208 nan 8.380 nan 0.000 0.539 155 V N -1.824 118.093 119.914 0.006 0.000 3.159 155 V HA 0.713 4.815 4.120 -0.031 0.000 0.308 155 V C -0.073 176.017 176.094 -0.007 0.000 1.190 155 V CA -0.858 61.438 62.300 -0.008 0.000 1.037 155 V CB 1.717 33.521 31.823 -0.031 0.000 1.060 155 V HN 0.108 nan 8.190 nan 0.000 0.437 156 T N 1.435 115.981 114.554 -0.013 0.000 2.863 156 T HA 0.799 5.130 4.350 -0.031 0.000 0.285 156 T C -0.828 173.857 174.700 -0.025 0.000 1.009 156 T CA -0.467 61.632 62.100 -0.002 0.000 0.989 156 T CB 1.792 70.667 68.868 0.011 0.000 1.004 156 T HN 0.804 nan 8.240 nan 0.000 0.455 157 V N 2.253 122.158 119.914 -0.016 0.000 2.876 157 V HA 0.548 4.649 4.120 -0.031 0.000 0.312 157 V C -0.232 175.857 176.094 -0.007 0.000 1.085 157 V CA -1.126 61.137 62.300 -0.061 0.000 0.945 157 V CB 2.273 33.989 31.823 -0.179 0.000 1.017 157 V HN 0.757 nan 8.190 nan 0.000 0.428 158 R N 2.725 123.212 120.500 -0.022 0.000 2.196 158 R HA 0.730 5.051 4.340 -0.031 0.000 0.340 158 R C -0.426 175.885 176.300 0.018 0.000 1.043 158 R CA 0.042 56.152 56.100 0.017 0.000 0.883 158 R CB 0.770 31.074 30.300 0.008 0.000 1.078 158 R HN 0.908 nan 8.270 nan 0.000 0.462 159 A N 4.167 127.040 122.820 0.089 0.000 2.423 159 A HA 0.436 4.737 4.320 -0.031 0.000 0.304 159 A C -0.926 176.773 177.584 0.191 0.000 1.104 159 A CA -1.076 51.039 52.037 0.132 0.000 0.757 159 A CB 1.218 20.363 19.000 0.242 0.000 1.313 159 A HN 0.774 nan 8.150 nan 0.000 0.423 160 N N 0.390 119.206 118.700 0.193 0.000 2.454 160 N HA 0.322 5.043 4.740 -0.031 0.000 0.254 160 N C -0.823 174.870 175.510 0.306 0.000 1.228 160 N CA 0.710 53.884 53.050 0.206 0.000 0.900 160 N CB 0.510 39.101 38.487 0.173 0.000 1.089 160 N HN 0.512 nan 8.380 nan 0.000 0.449 161 I N 0.795 121.502 120.570 0.228 0.000 2.534 161 I HA 0.236 4.387 4.170 -0.031 0.000 0.286 161 I C -0.458 175.727 176.117 0.113 0.000 1.094 161 I CA -0.920 60.456 61.300 0.128 0.000 1.055 161 I CB 1.854 39.897 38.000 0.072 0.000 1.225 161 I HN 0.369 nan 8.210 nan 0.000 0.435 162 A N 5.235 128.078 122.820 0.038 0.000 2.343 162 A HA 0.709 5.011 4.320 -0.031 0.000 0.305 162 A C 0.441 178.072 177.584 0.079 0.000 1.308 162 A CA -0.354 51.758 52.037 0.126 0.000 0.949 162 A CB 0.279 19.401 19.000 0.203 0.000 1.148 162 A HN 0.804 nan 8.150 nan 0.000 0.545 163 A N 4.178 127.104 122.820 0.178 0.000 2.437 163 A HA 0.515 4.816 4.320 -0.031 0.000 0.303 163 A C 0.140 177.826 177.584 0.170 0.000 1.324 163 A CA -0.322 51.830 52.037 0.191 0.000 0.983 163 A CB -0.561 18.575 19.000 0.227 0.000 1.142 163 A HN 0.766 nan 8.150 nan 0.000 0.541 164 I N 3.638 124.298 120.570 0.150 0.000 2.494 164 I HA 0.034 4.186 4.170 -0.031 0.000 0.289 164 I C 1.603 177.808 176.117 0.147 0.000 1.106 164 I CA 0.179 61.587 61.300 0.180 0.000 1.369 164 I CB 0.727 38.813 38.000 0.143 0.000 1.410 164 I HN 0.813 nan 8.210 nan 0.000 0.523 165 T N 1.392 116.021 114.554 0.125 0.000 3.044 165 T HA 0.224 4.555 4.350 -0.031 0.000 0.255 165 T C 0.628 175.373 174.700 0.075 0.000 1.073 165 T CA 0.190 62.328 62.100 0.063 0.000 1.125 165 T CB 0.290 69.183 68.868 0.041 0.000 0.908 165 T HN 0.546 nan 8.240 nan 0.000 0.480 166 E N 0.653 120.925 120.200 0.120 0.000 2.356 166 E HA 0.582 4.913 4.350 -0.031 0.000 0.275 166 E C -1.424 175.282 176.600 0.177 0.000 0.904 166 E CA -0.726 55.754 56.400 0.133 0.000 0.757 166 E CB 2.542 32.290 29.700 0.081 0.000 1.232 166 E HN 0.419 nan 8.360 nan 0.000 0.442 167 S N 1.064 116.891 115.700 0.211 0.000 2.567 167 S HA 0.519 4.970 4.470 -0.031 0.000 0.270 167 S C -1.730 173.010 174.600 0.233 0.000 1.152 167 S CA -1.029 57.299 58.200 0.213 0.000 0.835 167 S CB 2.193 65.514 63.200 0.202 0.000 1.115 167 S HN 0.424 nan 8.310 nan 0.000 0.459 168 D N 0.296 120.819 120.400 0.205 0.000 2.696 168 D HA 0.434 5.055 4.640 -0.031 0.000 0.251 168 D C -0.614 175.825 176.300 0.231 0.000 1.188 168 D CA -0.394 53.714 54.000 0.180 0.000 0.876 168 D CB 1.064 41.908 40.800 0.073 0.000 1.334 168 D HN 0.725 nan 8.370 nan 0.000 0.540 169 K N 2.035 122.599 120.400 0.274 0.000 3.088 169 K HA -0.264 4.038 4.320 -0.031 0.000 0.273 169 K C 0.451 177.257 176.600 0.343 0.000 1.111 169 K CA 0.580 57.043 56.287 0.294 0.000 0.803 169 K CB -1.292 31.344 32.500 0.227 0.000 1.226 169 K HN 0.446 nan 8.250 nan 0.000 0.485 170 F N 0.236 120.279 119.950 0.154 0.000 2.222 170 F HA 0.203 4.713 4.527 -0.028 0.000 0.285 170 F C 0.827 176.566 175.800 -0.101 0.000 1.068 170 F CA 0.391 58.393 58.000 0.004 0.000 1.265 170 F CB 0.255 39.135 39.000 -0.201 0.000 1.087 170 F HN -0.061 nan 8.300 nan 0.000 0.511 171 F N 1.210 121.207 119.950 0.079 0.000 2.403 171 F HA 0.361 4.867 4.527 -0.034 0.000 0.320 171 F C 0.071 175.802 175.800 -0.116 0.000 1.176 171 F CA -0.401 57.486 58.000 -0.188 0.000 1.206 171 F CB 0.351 39.225 39.000 -0.210 0.000 1.235 171 F HN -0.324 nan 8.300 nan 0.000 0.565 172 I N 1.248 121.672 120.570 -0.244 0.000 2.509 172 I HA 0.183 4.334 4.170 -0.031 0.000 0.293 172 I C -0.564 175.151 176.117 -0.670 0.000 1.020 172 I CA -1.077 59.990 61.300 -0.388 0.000 1.088 172 I CB 1.751 39.570 38.000 -0.301 0.000 1.267 172 I HN 0.454 nan 8.210 nan 0.000 0.430 173 N N 4.058 122.114 118.700 -1.073 0.000 2.438 173 N HA 0.182 4.904 4.740 -0.031 0.000 0.267 173 N C 0.846 176.089 175.510 -0.445 0.000 1.222 173 N CA 1.461 53.891 53.050 -1.035 0.000 0.930 173 N CB 0.629 38.451 38.487 -1.108 0.000 1.083 173 N HN 0.881 nan 8.380 nan 0.000 0.476 174 G N 1.946 110.573 108.800 -0.289 0.000 2.159 174 G HA2 -0.327 3.615 3.960 -0.031 0.000 0.256 174 G HA3 -0.327 3.615 3.960 -0.031 0.000 0.256 174 G C 1.025 175.838 174.900 -0.146 0.000 0.977 174 G CA 0.836 45.849 45.100 -0.145 0.000 0.652 174 G HN 0.852 nan 8.290 nan 0.000 0.531 175 S N -0.004 115.535 115.700 -0.268 0.000 2.428 175 S HA 0.009 4.460 4.470 -0.031 0.000 0.230 175 S C 1.392 175.895 174.600 -0.162 0.000 1.014 175 S CA 1.395 59.453 58.200 -0.238 0.000 0.957 175 S CB -0.199 62.678 63.200 -0.538 0.000 0.784 175 S HN 1.662 nan 8.310 nan 0.000 0.499 176 N N 0.342 118.880 118.700 -0.270 0.000 2.925 176 N HA -0.113 4.608 4.740 -0.031 0.000 0.244 176 N C -0.442 174.804 175.510 -0.441 0.000 1.000 176 N CA 1.394 54.298 53.050 -0.242 0.000 0.895 176 N CB -1.844 36.590 38.487 -0.088 0.000 1.119 176 N HN 0.876 nan 8.380 nan 0.000 0.569 177 W N -0.768 120.333 121.300 -0.331 0.000 2.706 177 W HA 0.712 5.345 4.660 -0.045 0.000 0.346 177 W C 0.222 176.688 176.519 -0.089 0.000 1.071 177 W CA -0.648 56.513 57.345 -0.307 0.000 1.206 177 W CB 0.589 29.932 29.460 -0.195 0.000 1.413 177 W HN -0.087 nan 8.180 nan 0.000 0.542 178 E N 1.120 121.489 120.200 0.282 0.000 2.562 178 E HA 0.347 4.678 4.350 -0.031 0.000 0.214 178 E C 0.564 177.420 176.600 0.427 0.000 0.979 178 E CA 0.105 56.631 56.400 0.209 0.000 1.002 178 E CB 1.398 31.144 29.700 0.077 0.000 1.048 178 E HN 0.651 nan 8.360 nan 0.000 0.488 179 G N -0.199 108.916 108.800 0.526 0.000 2.550 179 G HA2 0.595 4.536 3.960 -0.031 0.000 0.293 179 G HA3 0.595 4.536 3.960 -0.031 0.000 0.293 179 G C -1.602 173.383 174.900 0.141 0.000 1.402 179 G CA -0.789 44.516 45.100 0.342 0.000 0.784 179 G HN 0.001 nan 8.290 nan 0.000 0.482 180 I N 0.180 120.750 120.570 -0.001 0.000 2.498 180 I HA 0.371 4.522 4.170 -0.031 0.000 0.290 180 I C -1.108 175.025 176.117 0.026 0.000 1.032 180 I CA -0.776 60.454 61.300 -0.117 0.000 1.073 180 I CB 2.331 40.229 38.000 -0.170 0.000 1.251 180 I HN 0.325 nan 8.210 nan 0.000 0.426 181 L N 6.465 127.678 121.223 -0.016 0.000 2.321 181 L HA 0.547 4.869 4.340 -0.031 0.000 0.272 181 L C 0.404 177.225 176.870 -0.082 0.000 1.050 181 L CA -0.027 54.807 54.840 -0.009 0.000 0.893 181 L CB 0.701 42.631 42.059 -0.216 0.000 1.272 181 L HN 0.627 nan 8.230 nan 0.000 0.435 182 G N 4.842 113.636 108.800 -0.010 0.000 2.356 182 G HA2 0.301 4.242 3.960 -0.031 0.000 0.273 182 G HA3 0.301 4.242 3.960 -0.031 0.000 0.273 182 G C 0.483 175.362 174.900 -0.035 0.000 1.213 182 G CA -0.353 44.732 45.100 -0.024 0.000 0.955 182 G HN 0.725 nan 8.290 nan 0.000 0.454 183 L N 1.972 123.144 121.223 -0.085 0.000 2.640 183 L HA 0.268 4.590 4.340 -0.031 0.000 0.230 183 L C 1.809 178.660 176.870 -0.033 0.000 1.123 183 L CA -0.157 54.605 54.840 -0.130 0.000 0.900 183 L CB -0.069 41.744 42.059 -0.409 0.000 1.146 183 L HN 0.598 nan 8.230 nan 0.000 0.484 184 A N -0.963 121.823 122.820 -0.058 0.000 2.301 184 A HA 0.468 4.769 4.320 -0.031 0.000 0.287 184 A C -0.707 176.672 177.584 -0.342 0.000 1.274 184 A CA -0.202 51.652 52.037 -0.305 0.000 0.865 184 A CB 0.094 18.974 19.000 -0.200 0.000 1.324 184 A HN 0.081 nan 8.150 nan 0.000 0.508 185 Y N -1.720 118.471 120.300 -0.182 0.000 2.326 185 Y HA 0.426 4.959 4.550 -0.029 0.000 0.324 185 Y C 1.664 177.547 175.900 -0.028 0.000 1.291 185 Y CA 0.258 58.312 58.100 -0.076 0.000 1.348 185 Y CB 0.885 39.299 38.460 -0.076 0.000 1.294 185 Y HN 0.656 nan 8.280 nan 0.000 0.525 186 A N 0.399 123.332 122.820 0.188 0.000 1.978 186 A HA -0.223 4.078 4.320 -0.031 0.000 0.220 186 A C 1.985 179.625 177.584 0.094 0.000 1.170 186 A CA 1.894 54.000 52.037 0.116 0.000 0.636 186 A CB -0.741 18.322 19.000 0.105 0.000 0.810 186 A HN 0.954 nan 8.150 nan 0.000 0.448 187 E N 0.048 120.314 120.200 0.109 0.000 2.171 187 E HA -0.194 4.137 4.350 -0.031 0.000 0.197 187 E C 1.518 178.164 176.600 0.077 0.000 0.997 187 E CA 1.564 58.015 56.400 0.085 0.000 0.810 187 E CB -0.223 29.537 29.700 0.101 0.000 0.738 187 E HN 0.858 nan 8.360 nan 0.000 0.467 188 I N -2.787 117.810 120.570 0.045 0.000 3.976 188 I HA 0.385 4.536 4.170 -0.031 0.000 0.337 188 I C 0.605 176.729 176.117 0.011 0.000 1.359 188 I CA -0.583 60.708 61.300 -0.014 0.000 1.098 188 I CB 0.358 38.214 38.000 -0.240 0.000 1.027 188 I HN -0.126 nan 8.210 nan 0.000 0.394 189 A N 2.058 124.906 122.820 0.046 0.000 2.425 189 A HA 0.530 4.831 4.320 -0.031 0.000 0.242 189 A C 0.111 177.745 177.584 0.083 0.000 1.077 189 A CA -0.137 51.948 52.037 0.079 0.000 0.781 189 A CB 0.341 19.395 19.000 0.089 0.000 1.020 189 A HN 0.357 nan 8.150 nan 0.000 0.494 190 R N 1.242 121.812 120.500 0.117 0.000 2.589 190 R HA 0.410 4.732 4.340 -0.031 0.000 0.293 190 R C -2.366 173.986 176.300 0.087 0.000 0.963 190 R CA -2.340 53.806 56.100 0.076 0.000 0.905 190 R CB 0.768 31.091 30.300 0.039 0.000 1.144 190 R HN 0.432 nan 8.270 nan 0.000 0.459 191 P HA -0.008 nan 4.420 nan 0.000 0.231 191 P C -0.678 176.635 177.300 0.023 0.000 1.168 191 P CA 0.803 63.909 63.100 0.011 0.000 0.779 191 P CB 0.410 32.117 31.700 0.012 0.000 0.844 192 D N -2.899 117.525 120.400 0.040 0.000 2.768 192 D HA 0.080 4.701 4.640 -0.031 0.000 0.327 192 D C -0.320 176.009 176.300 0.047 0.000 1.302 192 D CA -0.660 53.362 54.000 0.037 0.000 0.897 192 D CB -0.395 40.422 40.800 0.029 0.000 1.420 192 D HN -0.272 nan 8.370 nan 0.000 0.494 193 D N -0.861 119.564 120.400 0.042 0.000 2.363 193 D HA -0.059 4.563 4.640 -0.031 0.000 0.226 193 D C 1.145 177.474 176.300 0.048 0.000 1.020 193 D CA 0.735 54.764 54.000 0.048 0.000 0.892 193 D CB -0.360 40.464 40.800 0.040 0.000 0.900 193 D HN 0.290 nan 8.370 nan 0.000 0.531 194 S N -0.521 115.205 115.700 0.043 0.000 2.496 194 S HA 0.008 4.459 4.470 -0.031 0.000 0.224 194 S C 0.910 175.540 174.600 0.050 0.000 0.996 194 S CA -0.541 57.683 58.200 0.041 0.000 0.927 194 S CB -0.437 62.783 63.200 0.033 0.000 0.774 194 S HN 0.190 nan 8.310 nan 0.000 0.524 195 L N 3.539 124.799 121.223 0.062 0.000 2.462 195 L HA 0.338 4.659 4.340 -0.031 0.000 0.283 195 L C 0.271 177.191 176.870 0.083 0.000 1.166 195 L CA -0.109 54.778 54.840 0.078 0.000 0.964 195 L CB -0.290 41.827 42.059 0.097 0.000 1.294 195 L HN 0.288 nan 8.230 nan 0.000 0.449 196 E N 6.203 126.446 120.200 0.071 0.000 2.480 196 E HA 0.057 4.389 4.350 -0.031 0.000 0.258 196 E C -2.139 174.513 176.600 0.086 0.000 0.984 196 E CA -1.330 55.110 56.400 0.066 0.000 0.930 196 E CB 0.584 30.308 29.700 0.040 0.000 0.936 196 E HN 0.424 nan 8.360 nan 0.000 0.466 197 P HA 0.004 nan 4.420 nan 0.000 0.274 197 P C 0.014 177.384 177.300 0.118 0.000 1.246 197 P CA -0.251 62.923 63.100 0.122 0.000 0.795 197 P CB 0.410 32.169 31.700 0.098 0.000 1.006 198 F N 0.958 120.905 119.950 -0.005 0.000 2.065 198 F HA -0.262 4.248 4.527 -0.029 0.000 0.298 198 F C 2.052 177.810 175.800 -0.069 0.000 1.112 198 F CA 1.584 59.528 58.000 -0.092 0.000 1.212 198 F CB -0.625 38.229 39.000 -0.244 0.000 0.975 198 F HN 0.172 nan 8.300 nan 0.000 0.476 199 F N 1.380 121.254 119.950 -0.126 0.000 2.171 199 F HA -0.236 4.271 4.527 -0.034 0.000 0.300 199 F C 2.372 178.051 175.800 -0.202 0.000 1.090 199 F CA 2.072 59.946 58.000 -0.209 0.000 1.293 199 F CB -0.587 38.368 39.000 -0.073 0.000 1.013 199 F HN 0.058 nan 8.300 nan 0.000 0.486 200 D N -0.724 119.693 120.400 0.028 0.000 2.097 200 D HA -0.163 4.459 4.640 -0.031 0.000 0.195 200 D C 2.375 178.589 176.300 -0.144 0.000 0.989 200 D CA 1.719 55.715 54.000 -0.008 0.000 0.827 200 D CB -0.271 40.556 40.800 0.046 0.000 0.966 200 D HN 0.248 nan 8.370 nan 0.000 0.456 201 S N 0.945 116.518 115.700 -0.210 0.000 2.370 201 S HA -0.156 4.295 4.470 -0.031 0.000 0.226 201 S C 1.958 176.332 174.600 -0.378 0.000 1.033 201 S CA 0.482 58.528 58.200 -0.257 0.000 1.011 201 S CB -0.258 62.792 63.200 -0.250 0.000 0.852 201 S HN 0.175 nan 8.310 nan 0.000 0.457 202 L N 1.706 122.558 121.223 -0.617 0.000 2.056 202 L HA -0.002 4.320 4.340 -0.031 0.000 0.207 202 L C 2.106 178.693 176.870 -0.472 0.000 1.078 202 L CA 1.513 55.953 54.840 -0.668 0.000 0.749 202 L CB -0.517 40.934 42.059 -1.013 0.000 0.901 202 L HN 0.120 nan 8.230 nan 0.000 0.433 203 V N -0.276 119.376 119.914 -0.436 0.000 2.323 203 V HA -0.224 3.878 4.120 -0.031 0.000 0.244 203 V C 2.545 178.530 176.094 -0.181 0.000 1.041 203 V CA 1.892 64.034 62.300 -0.264 0.000 1.025 203 V CB -0.659 31.080 31.823 -0.141 0.000 0.656 203 V HN 0.428 nan 8.190 nan 0.000 0.451 204 K N -0.192 120.111 120.400 -0.161 0.000 2.147 204 K HA -0.200 4.101 4.320 -0.031 0.000 0.205 204 K C 2.154 178.658 176.600 -0.159 0.000 1.049 204 K CA 1.514 57.725 56.287 -0.126 0.000 0.936 204 K CB -0.131 32.313 32.500 -0.094 0.000 0.722 204 K HN 0.555 nan 8.250 nan 0.000 0.446 205 Q N -0.101 119.584 119.800 -0.190 0.000 2.339 205 Q HA -0.009 4.313 4.340 -0.031 0.000 0.205 205 Q C 0.938 176.809 176.000 -0.214 0.000 0.925 205 Q CA 0.798 56.492 55.803 -0.182 0.000 0.898 205 Q CB 0.729 29.367 28.738 -0.166 0.000 1.013 205 Q HN 0.320 nan 8.270 nan 0.000 0.504 206 T N -3.485 110.927 114.554 -0.235 0.000 2.875 206 T HA 0.276 4.607 4.350 -0.031 0.000 0.280 206 T C -0.021 174.520 174.700 -0.265 0.000 1.018 206 T CA -0.721 61.245 62.100 -0.222 0.000 0.997 206 T CB 1.007 69.786 68.868 -0.147 0.000 1.227 206 T HN 0.067 nan 8.240 nan 0.000 0.572 207 H N -0.971 118.071 119.070 -0.045 0.000 2.537 207 H HA 0.463 5.000 4.556 -0.032 0.000 0.295 207 H C 0.036 175.357 175.328 -0.012 0.000 1.054 207 H CA -0.362 55.672 56.048 -0.023 0.000 1.156 207 H CB 0.025 29.782 29.762 -0.008 0.000 1.468 207 H HN 0.232 nan 8.280 nan 0.000 0.551 208 V N 3.263 123.197 119.914 0.034 0.000 2.485 208 V HA 0.029 4.130 4.120 -0.031 0.000 0.287 208 V C -1.787 174.334 176.094 0.046 0.000 1.022 208 V CA -1.484 60.832 62.300 0.027 0.000 1.067 208 V CB 0.595 32.375 31.823 -0.072 0.000 0.967 208 V HN 0.250 nan 8.190 nan 0.000 0.479 209 P HA 0.018 nan 4.420 nan 0.000 0.266 209 P C -0.058 177.350 177.300 0.180 0.000 1.195 209 P CA -0.137 63.040 63.100 0.129 0.000 0.768 209 P CB 0.272 32.057 31.700 0.141 0.000 0.838 210 N N 3.228 122.043 118.700 0.191 0.000 2.892 210 N HA 0.181 4.903 4.740 -0.031 0.000 0.300 210 N C -0.881 174.813 175.510 0.306 0.000 1.211 210 N CA 0.349 53.586 53.050 0.312 0.000 1.158 210 N CB -1.172 37.452 38.487 0.229 0.000 1.455 210 N HN 0.359 nan 8.380 nan 0.000 0.524 211 L N 1.908 123.359 121.223 0.379 0.000 2.672 211 L HA 0.587 4.908 4.340 -0.031 0.000 0.256 211 L C -1.886 175.132 176.870 0.246 0.000 0.946 211 L CA -0.913 54.024 54.840 0.161 0.000 0.889 211 L CB 1.016 43.113 42.059 0.063 0.000 1.441 211 L HN 0.161 nan 8.230 nan 0.000 0.418 212 F N 1.329 121.223 119.950 -0.094 0.000 2.668 212 F HA 0.906 5.413 4.527 -0.033 0.000 0.309 212 F C -1.267 174.437 175.800 -0.160 0.000 1.117 212 F CA -0.340 57.584 58.000 -0.127 0.000 0.951 212 F CB 1.694 40.570 39.000 -0.207 0.000 1.323 212 F HN 0.486 nan 8.300 nan 0.000 0.451 213 S N 2.017 117.713 115.700 -0.006 0.000 2.549 213 S HA 0.866 5.317 4.470 -0.031 0.000 0.280 213 S C -1.618 172.960 174.600 -0.036 0.000 1.109 213 S CA -0.851 57.224 58.200 -0.208 0.000 0.905 213 S CB 1.867 64.793 63.200 -0.456 0.000 1.081 213 S HN 0.879 nan 8.310 nan 0.000 0.477 214 L N 1.925 123.088 121.223 -0.100 0.000 2.381 214 L HA 0.563 4.884 4.340 -0.031 0.000 0.274 214 L C -0.345 176.557 176.870 0.053 0.000 0.988 214 L CA -0.455 54.384 54.840 -0.001 0.000 0.824 214 L CB 2.027 44.079 42.059 -0.013 0.000 1.263 214 L HN 0.784 nan 8.230 nan 0.000 0.410 215 Q N 4.807 124.686 119.800 0.132 0.000 2.462 215 Q HA 0.472 4.793 4.340 -0.031 0.000 0.247 215 Q C -1.518 174.452 176.000 -0.050 0.000 1.044 215 Q CA -0.546 55.340 55.803 0.138 0.000 0.803 215 Q CB 1.008 29.850 28.738 0.174 0.000 1.190 215 Q HN 0.625 nan 8.270 nan 0.000 0.507 216 L N 3.461 124.598 121.223 -0.143 0.000 2.265 216 L HA 0.324 4.646 4.340 -0.031 0.000 0.288 216 L C 0.357 177.185 176.870 -0.070 0.000 1.058 216 L CA -0.682 53.949 54.840 -0.349 0.000 0.809 216 L CB 1.057 42.737 42.059 -0.631 0.000 1.179 216 L HN 0.768 nan 8.230 nan 0.000 0.429 217 c N 2.131 120.757 118.600 0.044 0.000 2.926 217 c HA 0.363 4.914 4.570 -0.031 0.000 0.272 217 c C 1.550 175.715 174.090 0.125 0.000 1.249 217 c CA 0.251 56.629 56.329 0.081 0.000 1.691 217 c CB -0.927 41.619 42.510 0.059 0.000 1.983 217 c HN 1.186 nan 8.230 nan 0.000 0.615 218 G N 1.419 110.363 108.800 0.240 0.000 2.552 218 G HA2 -0.050 3.891 3.960 -0.031 0.000 0.265 218 G HA3 -0.050 3.891 3.960 -0.031 0.000 0.265 218 G C 0.741 175.708 174.900 0.112 0.000 1.234 218 G CA 0.282 45.495 45.100 0.189 0.000 0.944 218 G HN 0.734 nan 8.290 nan 0.000 0.568 219 A N -0.864 122.017 122.820 0.103 0.000 1.941 219 A HA 0.731 5.033 4.320 -0.031 0.000 0.214 219 A C 2.308 179.933 177.584 0.068 0.000 1.368 219 A CA 2.043 54.137 52.037 0.096 0.000 0.651 219 A CB -0.566 18.544 19.000 0.184 0.000 1.064 219 A HN 3.049 nan 8.150 nan 0.000 0.492 220 G N -1.571 107.319 108.800 0.151 0.000 2.981 220 G HA2 0.009 3.951 3.960 -0.031 0.000 0.686 220 G HA3 0.009 3.951 3.960 -0.031 0.000 0.686 220 G C -0.576 174.386 174.900 0.104 0.000 1.068 220 G CA -0.044 45.123 45.100 0.112 0.000 0.806 220 G HN 0.633 nan 8.290 nan 0.000 0.568 229 L N 3.887 125.116 121.223 0.011 0.000 2.578 229 L HA 0.337 4.658 4.340 -0.031 0.000 0.279 229 L C 1.284 178.174 176.870 0.032 0.000 1.227 229 L CA 0.596 55.446 54.840 0.016 0.000 0.900 229 L CB 0.578 42.640 42.059 0.006 0.000 1.144 229 L HN 0.947 nan 8.230 nan 0.000 0.496 230 A N 3.467 126.320 122.820 0.054 0.000 2.531 230 A HA 0.259 4.560 4.320 -0.031 0.000 0.236 230 A C 0.559 178.163 177.584 0.035 0.000 1.062 230 A CA -0.046 52.042 52.037 0.085 0.000 0.760 230 A CB 0.113 19.210 19.000 0.162 0.000 0.995 230 A HN 0.786 nan 8.150 nan 0.000 0.501 231 S N 1.059 116.769 115.700 0.017 0.000 2.601 231 S HA 0.604 5.055 4.470 -0.031 0.000 0.271 231 S C 0.038 174.614 174.600 -0.040 0.000 1.305 231 S CA 0.012 58.200 58.200 -0.021 0.000 1.022 231 S CB 0.991 64.179 63.200 -0.019 0.000 0.940 231 S HN 1.940 nan 8.310 nan 0.000 0.525 232 V N -0.995 118.862 119.914 -0.095 0.000 3.001 232 V HA 1.025 5.126 4.120 -0.031 0.000 0.314 232 V C 0.201 176.273 176.094 -0.037 0.000 1.099 232 V CA -0.348 61.907 62.300 -0.076 0.000 0.989 232 V CB 1.298 33.000 31.823 -0.201 0.000 1.040 232 V HN 1.262 nan 8.190 nan 0.000 0.434 233 G N -0.481 108.375 108.800 0.093 0.000 2.680 233 G HA2 0.959 4.901 3.960 -0.031 0.000 0.290 233 G HA3 0.959 4.901 3.960 -0.031 0.000 0.290 233 G C -0.424 174.582 174.900 0.177 0.000 1.355 233 G CA -0.359 44.799 45.100 0.098 0.000 0.903 233 G HN 1.722 nan 8.290 nan 0.000 0.474 234 G N -1.295 107.557 108.800 0.086 0.000 2.428 234 G HA2 0.590 4.532 3.960 -0.031 0.000 0.304 234 G HA3 0.590 4.532 3.960 -0.031 0.000 0.304 234 G C -1.395 173.505 174.900 -0.001 0.000 1.303 234 G CA -0.141 44.967 45.100 0.014 0.000 0.825 234 G HN 1.199 nan 8.290 nan 0.000 0.484 235 S N -0.279 115.417 115.700 -0.007 0.000 2.575 235 S HA 0.589 5.040 4.470 -0.031 0.000 0.278 235 S C -0.576 174.044 174.600 0.034 0.000 1.139 235 S CA -0.499 57.716 58.200 0.024 0.000 0.954 235 S CB 1.667 64.895 63.200 0.048 0.000 1.054 235 S HN 0.798 nan 8.310 nan 0.000 0.483 236 M N 4.872 124.489 119.600 0.029 0.000 2.047 236 M HA 0.461 4.923 4.480 -0.031 0.000 0.342 236 M C -1.582 174.754 176.300 0.059 0.000 1.058 236 M CA -0.670 54.649 55.300 0.032 0.000 0.991 236 M CB 0.067 32.655 32.600 -0.021 0.000 1.474 236 M HN 0.449 nan 8.290 nan 0.000 0.419 237 I N 7.020 127.626 120.570 0.060 0.000 2.291 237 I HA 0.273 4.424 4.170 -0.031 0.000 0.292 237 I C -0.142 175.969 176.117 -0.010 0.000 1.064 237 I CA -0.345 60.940 61.300 -0.026 0.000 1.269 237 I CB 0.021 37.922 38.000 -0.164 0.000 1.418 237 I HN 0.719 nan 8.210 nan 0.000 0.485 238 I N 5.270 125.877 120.570 0.062 0.000 2.325 238 I HA 0.410 4.561 4.170 -0.031 0.000 0.291 238 I C 1.155 177.360 176.117 0.147 0.000 1.019 238 I CA 0.021 61.430 61.300 0.182 0.000 1.302 238 I CB 1.283 39.405 38.000 0.204 0.000 1.401 238 I HN 0.853 nan 8.210 nan 0.000 0.485 239 G N 3.990 112.911 108.800 0.201 0.000 2.157 239 G HA2 -0.076 3.865 3.960 -0.031 0.000 0.239 239 G HA3 -0.076 3.865 3.960 -0.031 0.000 0.239 239 G C 0.180 175.154 174.900 0.123 0.000 0.982 239 G CA -0.256 44.957 45.100 0.188 0.000 0.650 239 G HN 1.173 nan 8.290 nan 0.000 0.527 240 G N -1.224 107.501 108.800 -0.125 0.000 2.495 240 G HA2 0.589 4.530 3.960 -0.031 0.000 0.294 240 G HA3 0.589 4.530 3.960 -0.031 0.000 0.294 240 G C -1.386 173.303 174.900 -0.352 0.000 1.397 240 G CA -0.573 44.403 45.100 -0.208 0.000 0.790 240 G HN 0.727 nan 8.290 nan 0.000 0.486 241 I N 1.174 121.684 120.570 -0.100 0.000 2.362 241 I HA 0.278 4.429 4.170 -0.031 0.000 0.289 241 I C -1.098 175.101 176.117 0.136 0.000 0.994 241 I CA -0.596 60.707 61.300 0.005 0.000 1.158 241 I CB 1.958 39.958 38.000 0.001 0.000 1.315 241 I HN 0.320 nan 8.210 nan 0.000 0.451 242 D N 5.755 126.254 120.400 0.165 0.000 2.428 242 D HA 0.145 4.766 4.640 -0.031 0.000 0.221 242 D C 1.111 177.460 176.300 0.083 0.000 1.123 242 D CA -0.106 54.038 54.000 0.240 0.000 0.869 242 D CB 0.612 41.535 40.800 0.204 0.000 1.032 242 D HN 0.449 nan 8.370 nan 0.000 0.506 243 H N 1.538 120.677 119.070 0.116 0.000 2.518 243 H HA -0.086 4.452 4.556 -0.031 0.000 0.289 243 H C 1.601 176.738 175.328 -0.318 0.000 1.051 243 H CA 1.088 57.069 56.048 -0.113 0.000 1.280 243 H CB 0.390 30.102 29.762 -0.084 0.000 1.380 243 H HN 0.376 nan 8.280 nan 0.000 0.566 244 S N 0.296 115.953 115.700 -0.072 0.000 2.603 244 S HA 0.057 4.509 4.470 -0.031 0.000 0.220 244 S C 1.738 176.234 174.600 -0.173 0.000 0.967 244 S CA -0.081 58.050 58.200 -0.115 0.000 0.920 244 S CB -0.301 62.874 63.200 -0.042 0.000 0.773 244 S HN 0.287 nan 8.310 nan 0.000 0.529 245 L N 0.257 121.312 121.223 -0.279 0.000 2.529 245 L HA 0.337 4.659 4.340 -0.031 0.000 0.223 245 L C 0.335 177.039 176.870 -0.276 0.000 1.113 245 L CA -0.069 54.542 54.840 -0.380 0.000 0.861 245 L CB -0.160 41.420 42.059 -0.798 0.000 1.012 245 L HN 0.614 nan 8.230 nan 0.000 0.461 246 Y N -2.129 117.993 120.300 -0.296 0.000 2.625 246 Y HA 0.634 5.163 4.550 -0.034 0.000 0.338 246 Y C -0.426 175.458 175.900 -0.026 0.000 1.123 246 Y CA -1.511 56.520 58.100 -0.115 0.000 1.046 246 Y CB 0.979 39.422 38.460 -0.027 0.000 1.299 246 Y HN -0.096 nan 8.280 nan 0.000 0.464 247 T N -0.584 114.033 114.554 0.105 0.000 2.908 247 T HA 0.790 5.121 4.350 -0.031 0.000 0.290 247 T C 0.378 175.193 174.700 0.191 0.000 1.034 247 T CA -0.151 61.970 62.100 0.035 0.000 1.010 247 T CB 1.073 69.964 68.868 0.038 0.000 1.068 247 T HN 2.324 nan 8.240 nan 0.000 0.481 248 G N 1.885 110.766 108.800 0.134 0.000 2.553 248 G HA2 -0.075 3.866 3.960 -0.031 0.000 0.242 248 G HA3 -0.075 3.866 3.960 -0.031 0.000 0.242 248 G C -0.243 174.808 174.900 0.252 0.000 1.277 248 G CA -0.291 44.912 45.100 0.170 0.000 0.910 248 G HN 1.342 nan 8.290 nan 0.000 0.576 249 S N -0.274 115.545 115.700 0.199 0.000 2.578 249 S HA 0.658 5.110 4.470 -0.031 0.000 0.283 249 S C 0.336 174.940 174.600 0.006 0.000 1.195 249 S CA -0.561 57.697 58.200 0.097 0.000 1.050 249 S CB 1.572 64.771 63.200 -0.002 0.000 1.012 249 S HN 0.647 nan 8.310 nan 0.000 0.511 250 L N 2.327 123.425 121.223 -0.207 0.000 2.290 250 L HA 0.367 4.689 4.340 -0.031 0.000 0.284 250 L C -1.055 175.416 176.870 -0.665 0.000 1.078 250 L CA -0.229 54.326 54.840 -0.475 0.000 0.815 250 L CB 0.518 42.202 42.059 -0.626 0.000 1.162 250 L HN 0.664 nan 8.230 nan 0.000 0.435 251 W N 2.854 123.699 121.300 -0.759 0.000 2.573 251 W HA 0.442 5.083 4.660 -0.033 0.000 0.326 251 W C -0.785 175.102 176.519 -1.053 0.000 1.049 251 W CA -0.217 56.543 57.345 -0.975 0.000 1.220 251 W CB 1.205 29.764 29.460 -1.501 0.000 1.373 251 W HN 0.215 nan 8.180 nan 0.000 0.507 252 Y N 1.618 121.758 120.300 -0.266 0.000 2.352 252 Y HA 0.486 5.017 4.550 -0.031 0.000 0.339 252 Y C 0.540 176.590 175.900 0.250 0.000 0.992 252 Y CA -0.786 57.292 58.100 -0.038 0.000 1.100 252 Y CB 2.100 40.510 38.460 -0.084 0.000 1.192 252 Y HN 0.136 nan 8.280 nan 0.000 0.458 253 T N 5.150 120.005 114.554 0.501 0.000 2.855 253 T HA 0.505 4.837 4.350 -0.031 0.000 0.281 253 T C -2.824 172.029 174.700 0.255 0.000 1.007 253 T CA -2.617 59.741 62.100 0.430 0.000 1.009 253 T CB 0.978 70.073 68.868 0.380 0.000 0.983 253 T HN 0.249 nan 8.240 nan 0.000 0.455 254 P HA 0.314 nan 4.420 nan 0.000 0.275 254 P C -0.497 176.884 177.300 0.136 0.000 1.228 254 P CA -0.303 62.879 63.100 0.138 0.000 0.786 254 P CB 0.316 32.084 31.700 0.113 0.000 0.927 255 I N 3.285 123.933 120.570 0.130 0.000 2.406 255 I HA 0.132 4.284 4.170 -0.031 0.000 0.293 255 I C 1.977 178.170 176.117 0.126 0.000 1.101 255 I CA 0.032 61.426 61.300 0.157 0.000 1.334 255 I CB 0.293 38.408 38.000 0.192 0.000 1.421 255 I HN 0.429 nan 8.210 nan 0.000 0.513 256 R N 5.657 126.245 120.500 0.147 0.000 2.120 256 R HA -0.012 4.309 4.340 -0.031 0.000 0.234 256 R C 0.672 177.042 176.300 0.117 0.000 1.123 256 R CA 1.232 57.410 56.100 0.130 0.000 0.975 256 R CB 0.254 30.646 30.300 0.154 0.000 0.866 256 R HN 0.647 nan 8.270 nan 0.000 0.446 257 R N -0.321 120.280 120.500 0.167 0.000 2.633 257 R HA 0.063 4.384 4.340 -0.031 0.000 0.255 257 R C -1.699 174.698 176.300 0.162 0.000 1.106 257 R CA -0.479 55.693 56.100 0.120 0.000 0.959 257 R CB 1.306 31.655 30.300 0.081 0.000 1.259 257 R HN 0.050 nan 8.270 nan 0.000 0.453 258 E N 4.803 124.927 120.200 -0.127 0.000 1.979 258 E HA 0.082 4.413 4.350 -0.031 0.000 0.285 258 E C -0.170 176.297 176.600 -0.222 0.000 1.188 258 E CA 0.028 56.060 56.400 -0.612 0.000 1.214 258 E CB 0.222 29.342 29.700 -0.967 0.000 1.210 258 E HN 0.459 nan 8.360 nan 0.000 0.477 259 W N 0.840 122.008 121.300 -0.220 0.000 4.526 259 W HA 0.196 4.838 4.660 -0.029 0.000 0.175 259 W C -0.062 176.416 176.519 -0.067 0.000 3.132 259 W CA -0.285 57.005 57.345 -0.091 0.000 1.746 259 W CB -0.723 28.682 29.460 -0.092 0.000 1.875 259 W HN -0.015 nan 8.180 nan 0.000 0.544 260 Y N 0.635 120.607 120.300 -0.548 0.000 2.260 260 Y HA 0.201 4.732 4.550 -0.032 0.000 0.339 260 Y C 0.029 175.792 175.900 -0.229 0.000 1.317 260 Y CA -0.113 57.706 58.100 -0.467 0.000 1.514 260 Y CB -0.050 37.964 38.460 -0.744 0.000 1.382 260 Y HN -0.143 nan 8.280 nan 0.000 0.581 261 Y N 0.834 121.282 120.300 0.246 0.000 2.636 261 Y HA 0.097 4.629 4.550 -0.029 0.000 0.334 261 Y C 0.432 176.420 175.900 0.148 0.000 1.286 261 Y CA -0.343 57.917 58.100 0.267 0.000 1.688 261 Y CB -0.367 38.294 38.460 0.336 0.000 1.662 261 Y HN 0.418 nan 8.280 nan 0.000 0.465 262 E N 2.590 122.920 120.200 0.216 0.000 2.289 262 E HA 0.433 4.764 4.350 -0.031 0.000 0.278 262 E C -0.705 176.003 176.600 0.179 0.000 1.032 262 E CA -0.516 55.984 56.400 0.167 0.000 0.854 262 E CB 0.826 30.685 29.700 0.264 0.000 1.046 262 E HN 0.394 nan 8.360 nan 0.000 0.409 263 V N 1.601 121.593 119.914 0.131 0.000 3.158 263 V HA 0.602 4.704 4.120 -0.031 0.000 0.311 263 V C -0.743 175.401 176.094 0.084 0.000 1.181 263 V CA -1.093 61.273 62.300 0.111 0.000 1.054 263 V CB 1.822 33.701 31.823 0.094 0.000 1.085 263 V HN 0.542 nan 8.190 nan 0.000 0.446 264 I N 1.866 122.475 120.570 0.064 0.000 2.436 264 I HA 0.530 4.681 4.170 -0.031 0.000 0.289 264 I C -0.441 175.680 176.117 0.008 0.000 1.010 264 I CA -0.693 60.640 61.300 0.054 0.000 1.098 264 I CB 1.489 39.529 38.000 0.067 0.000 1.266 264 I HN 0.603 nan 8.210 nan 0.000 0.434 265 I N 6.575 127.157 120.570 0.020 0.000 2.336 265 I HA 0.200 4.351 4.170 -0.031 0.000 0.292 265 I C 1.210 177.375 176.117 0.079 0.000 0.991 265 I CA -0.352 60.934 61.300 -0.024 0.000 1.227 265 I CB 1.707 39.666 38.000 -0.068 0.000 1.366 265 I HN 0.468 nan 8.210 nan 0.000 0.466 266 V N 3.198 123.131 119.914 0.031 0.000 3.431 266 V HA 0.344 4.445 4.120 -0.031 0.000 0.253 266 V C 0.479 176.644 176.094 0.119 0.000 1.184 266 V CA 0.377 62.728 62.300 0.085 0.000 1.104 266 V CB -0.445 31.389 31.823 0.017 0.000 0.799 266 V HN 0.959 nan 8.190 nan 0.000 0.462 267 R N -0.336 120.142 120.500 -0.037 0.000 2.728 267 R HA 0.749 5.070 4.340 -0.031 0.000 0.274 267 R C -1.790 174.323 176.300 -0.311 0.000 1.032 267 R CA -0.093 55.920 56.100 -0.145 0.000 0.866 267 R CB 2.032 32.219 30.300 -0.190 0.000 1.263 267 R HN 0.489 nan 8.270 nan 0.000 0.475 268 V N -0.349 119.326 119.914 -0.399 0.000 2.888 268 V HA 0.700 4.802 4.120 -0.031 0.000 0.309 268 V C -1.492 174.537 176.094 -0.109 0.000 1.114 268 V CA -0.332 61.809 62.300 -0.263 0.000 0.940 268 V CB 2.319 33.875 31.823 -0.445 0.000 1.021 268 V HN 0.959 nan 8.190 nan 0.000 0.426 269 E N 5.436 125.611 120.200 -0.041 0.000 2.266 269 E HA 0.598 4.930 4.350 -0.031 0.000 0.268 269 E C -1.382 175.207 176.600 -0.018 0.000 0.879 269 E CA -0.908 55.483 56.400 -0.015 0.000 0.762 269 E CB 2.486 32.202 29.700 0.027 0.000 1.199 269 E HN 0.644 nan 8.360 nan 0.000 0.422 270 I N 2.693 123.259 120.570 -0.006 0.000 2.339 270 I HA 0.205 4.356 4.170 -0.031 0.000 0.290 270 I C 0.015 176.151 176.117 0.032 0.000 0.994 270 I CA -0.799 60.510 61.300 0.015 0.000 1.191 270 I CB 0.576 38.581 38.000 0.009 0.000 1.343 270 I HN 0.588 nan 8.210 nan 0.000 0.458 271 N N 5.215 123.948 118.700 0.056 0.000 2.699 271 N HA -0.210 4.511 4.740 -0.031 0.000 0.256 271 N C 1.258 176.788 175.510 0.033 0.000 0.993 271 N CA 1.298 54.382 53.050 0.056 0.000 0.759 271 N CB -0.787 37.738 38.487 0.063 0.000 0.906 271 N HN 1.117 nan 8.380 nan 0.000 0.541 272 G N -0.917 107.897 108.800 0.024 0.000 2.220 272 G HA2 -0.395 3.546 3.960 -0.031 0.000 0.269 272 G HA3 -0.395 3.546 3.960 -0.031 0.000 0.269 272 G C -0.002 174.901 174.900 0.004 0.000 0.977 272 G CA 0.754 45.863 45.100 0.016 0.000 0.634 272 G HN 0.705 nan 8.290 nan 0.000 0.539 273 Q N 1.031 120.833 119.800 0.004 0.000 2.337 273 Q HA 0.391 4.712 4.340 -0.031 0.000 0.255 273 Q C -0.487 175.505 176.000 -0.014 0.000 0.997 273 Q CA -0.647 55.153 55.803 -0.006 0.000 0.925 273 Q CB 0.478 29.215 28.738 -0.003 0.000 1.212 273 Q HN 0.250 nan 8.270 nan 0.000 0.436 274 D N 3.964 124.349 120.400 -0.025 0.000 2.458 274 D HA -0.051 4.570 4.640 -0.031 0.000 0.243 274 D C 0.861 177.157 176.300 -0.007 0.000 1.146 274 D CA 0.281 54.263 54.000 -0.031 0.000 0.877 274 D CB 0.908 41.676 40.800 -0.053 0.000 1.176 274 D HN 0.711 nan 8.370 nan 0.000 0.461 275 L N 3.170 124.404 121.223 0.019 0.000 2.376 275 L HA -0.059 4.262 4.340 -0.031 0.000 0.219 275 L C 0.939 177.838 176.870 0.049 0.000 1.133 275 L CA 0.377 55.246 54.840 0.047 0.000 0.816 275 L CB -0.420 41.701 42.059 0.104 0.000 0.933 275 L HN 0.568 nan 8.230 nan 0.000 0.449 276 K N 0.661 121.088 120.400 0.046 0.000 3.653 276 K HA -0.180 4.121 4.320 -0.031 0.000 0.275 276 K C -0.404 176.187 176.600 -0.014 0.000 0.962 276 K CA 0.627 56.919 56.287 0.008 0.000 0.773 276 K CB -1.427 31.064 32.500 -0.015 0.000 1.463 276 K HN 0.306 nan 8.250 nan 0.000 0.450 277 M N 0.435 120.022 119.600 -0.021 0.000 2.598 277 M HA 0.194 4.656 4.480 -0.031 0.000 0.317 277 M C 0.132 176.276 176.300 -0.261 0.000 1.179 277 M CA -0.987 54.212 55.300 -0.168 0.000 0.936 277 M CB 1.461 33.895 32.600 -0.277 0.000 1.713 277 M HN 0.067 nan 8.290 nan 0.000 0.460 278 D N 1.472 121.724 120.400 -0.245 0.000 2.472 278 D HA -0.022 4.600 4.640 -0.031 0.000 0.248 278 D C 1.052 177.123 176.300 -0.381 0.000 1.174 278 D CA -0.051 53.809 54.000 -0.233 0.000 0.883 278 D CB 0.914 41.605 40.800 -0.180 0.000 1.149 278 D HN 0.837 nan 8.370 nan 0.000 0.488 279 c N 3.520 121.946 118.600 -0.289 0.000 2.466 279 c HA 0.058 4.610 4.570 -0.031 0.000 0.283 279 c C 1.909 175.880 174.090 -0.199 0.000 1.472 279 c CA -0.295 55.854 56.329 -0.300 0.000 1.765 279 c CB -0.748 41.760 42.510 -0.005 0.000 1.724 279 c HN 0.569 nan 8.230 nan 0.000 0.560 280 K N 0.922 121.221 120.400 -0.167 0.000 2.283 280 K HA -0.060 4.241 4.320 -0.031 0.000 0.202 280 K C 2.040 178.594 176.600 -0.078 0.000 1.048 280 K CA 1.130 57.371 56.287 -0.076 0.000 0.948 280 K CB -0.101 32.359 32.500 -0.066 0.000 0.742 280 K HN 0.555 nan 8.250 nan 0.000 0.458 281 E N 0.113 120.169 120.200 -0.239 0.000 2.150 281 E HA -0.154 4.177 4.350 -0.031 0.000 0.193 281 E C 1.701 178.295 176.600 -0.009 0.000 0.985 281 E CA 1.157 57.441 56.400 -0.192 0.000 0.814 281 E CB -0.109 29.403 29.700 -0.312 0.000 0.752 281 E HN 0.407 nan 8.360 nan 0.000 0.466 282 Y N 0.953 121.281 120.300 0.046 0.000 2.373 282 Y HA 0.002 4.534 4.550 -0.030 0.000 0.293 282 Y C 1.236 177.170 175.900 0.056 0.000 1.129 282 Y CA 0.525 58.649 58.100 0.039 0.000 1.226 282 Y CB -0.114 38.349 38.460 0.004 0.000 1.000 282 Y HN 0.024 nan 8.280 nan 0.000 0.549 283 N N -0.843 117.979 118.700 0.202 0.000 2.535 283 N HA 0.022 4.743 4.740 -0.031 0.000 0.294 283 N C -1.207 174.407 175.510 0.173 0.000 1.408 283 N CA -0.096 53.047 53.050 0.154 0.000 0.927 283 N CB 0.138 38.703 38.487 0.129 0.000 1.276 283 N HN 0.279 nan 8.380 nan 0.000 0.505 284 Y N 2.171 122.496 120.300 0.041 0.000 2.388 284 Y HA 0.195 4.726 4.550 -0.031 0.000 0.328 284 Y C 0.483 176.401 175.900 0.030 0.000 0.963 284 Y CA -0.860 57.258 58.100 0.030 0.000 1.240 284 Y CB 0.739 39.205 38.460 0.010 0.000 1.118 284 Y HN -0.005 nan 8.280 nan 0.000 0.484 285 D N 4.507 124.686 120.400 -0.368 0.000 2.340 285 D HA 0.086 4.708 4.640 -0.031 0.000 0.217 285 D C -0.459 175.855 176.300 0.023 0.000 1.081 285 D CA 0.129 54.038 54.000 -0.151 0.000 0.842 285 D CB 0.216 40.907 40.800 -0.182 0.000 0.934 285 D HN 0.682 nan 8.370 nan 0.000 0.511 286 K N -2.039 118.369 120.400 0.013 0.000 2.685 286 K HA 0.467 4.769 4.320 -0.031 0.000 0.290 286 K C -1.792 174.808 176.600 -0.001 0.000 1.018 286 K CA -0.827 55.489 56.287 0.049 0.000 0.860 286 K CB 0.932 33.471 32.500 0.065 0.000 1.498 286 K HN -0.179 nan 8.250 nan 0.000 0.390 287 S N 1.099 116.808 115.700 0.014 0.000 2.532 287 S HA 0.699 5.150 4.470 -0.031 0.000 0.299 287 S C -0.619 173.963 174.600 -0.030 0.000 1.105 287 S CA -0.837 57.357 58.200 -0.009 0.000 1.018 287 S CB 0.623 63.839 63.200 0.027 0.000 1.021 287 S HN 0.576 nan 8.310 nan 0.000 0.483 288 I N -0.832 119.702 120.570 -0.061 0.000 2.865 288 I HA 0.761 4.912 4.170 -0.031 0.000 0.302 288 I C -1.278 174.866 176.117 0.045 0.000 1.140 288 I CA -1.293 59.989 61.300 -0.029 0.000 1.021 288 I CB 1.916 39.811 38.000 -0.175 0.000 1.233 288 I HN 0.257 nan 8.210 nan 0.000 0.427 289 V N 3.007 123.007 119.914 0.144 0.000 2.333 289 V HA 0.366 4.467 4.120 -0.031 0.000 0.274 289 V C -0.844 175.383 176.094 0.221 0.000 1.028 289 V CA 0.106 62.512 62.300 0.177 0.000 0.851 289 V CB 0.639 32.563 31.823 0.169 0.000 1.000 289 V HN 0.739 nan 8.190 nan 0.000 0.456 290 D N 3.086 123.571 120.400 0.141 0.000 2.440 290 D HA 0.244 4.865 4.640 -0.031 0.000 0.252 290 D C 1.134 177.481 176.300 0.078 0.000 1.180 290 D CA -0.098 53.968 54.000 0.110 0.000 0.894 290 D CB 1.983 42.816 40.800 0.055 0.000 1.111 290 D HN 0.457 nan 8.370 nan 0.000 0.544 291 S N 1.507 117.243 115.700 0.059 0.000 2.474 291 S HA -0.009 4.442 4.470 -0.031 0.000 0.235 291 S C 1.762 176.372 174.600 0.017 0.000 0.997 291 S CA 0.581 58.798 58.200 0.028 0.000 0.949 291 S CB 0.001 63.179 63.200 -0.036 0.000 0.766 291 S HN 0.412 nan 8.310 nan 0.000 0.517 292 G N 0.378 109.171 108.800 -0.011 0.000 3.181 292 G HA2 0.347 4.289 3.960 -0.031 0.000 0.219 292 G HA3 0.347 4.289 3.960 -0.031 0.000 0.219 292 G C -0.075 174.809 174.900 -0.026 0.000 1.182 292 G CA -0.107 44.963 45.100 -0.050 0.000 0.791 292 G HN 0.463 nan 8.290 nan 0.000 0.537 293 T N -0.463 114.095 114.554 0.007 0.000 2.848 293 T HA 0.350 4.681 4.350 -0.031 0.000 0.285 293 T C 1.138 175.857 174.700 0.032 0.000 0.995 293 T CA -0.397 61.707 62.100 0.007 0.000 0.970 293 T CB 2.048 70.913 68.868 -0.005 0.000 0.976 293 T HN -0.046 nan 8.240 nan 0.000 0.441 294 T N 2.880 117.451 114.554 0.029 0.000 2.732 294 T HA 0.008 4.340 4.350 -0.031 0.000 0.261 294 T C 1.081 175.801 174.700 0.034 0.000 1.040 294 T CA 0.938 63.065 62.100 0.045 0.000 1.145 294 T CB -0.060 68.829 68.868 0.036 0.000 0.866 294 T HN 0.383 nan 8.240 nan 0.000 0.427 295 N N 1.320 120.021 118.700 0.003 0.000 2.463 295 N HA 0.333 5.055 4.740 -0.031 0.000 0.270 295 N C -0.714 174.783 175.510 -0.021 0.000 1.205 295 N CA -0.708 52.328 53.050 -0.024 0.000 0.974 295 N CB 0.420 38.869 38.487 -0.063 0.000 1.197 295 N HN 0.090 nan 8.380 nan 0.000 0.504 296 L N 1.575 122.776 121.223 -0.036 0.000 2.369 296 L HA 0.227 4.549 4.340 -0.031 0.000 0.279 296 L C -0.162 176.677 176.870 -0.052 0.000 1.108 296 L CA 0.234 55.054 54.840 -0.034 0.000 0.852 296 L CB -0.258 41.780 42.059 -0.036 0.000 1.169 296 L HN 0.340 nan 8.230 nan 0.000 0.452 297 R N 6.240 126.714 120.500 -0.044 0.000 2.393 297 R HA 0.682 5.003 4.340 -0.031 0.000 0.310 297 R C -1.236 175.051 176.300 -0.023 0.000 0.968 297 R CA -0.769 55.296 56.100 -0.058 0.000 0.867 297 R CB 1.410 31.665 30.300 -0.074 0.000 1.124 297 R HN 0.616 nan 8.270 nan 0.000 0.450 298 L N 3.669 124.895 121.223 0.005 0.000 2.381 298 L HA 0.511 4.832 4.340 -0.031 0.000 0.268 298 L C -2.352 174.572 176.870 0.089 0.000 0.997 298 L CA -2.772 52.117 54.840 0.082 0.000 0.818 298 L CB 2.334 44.502 42.059 0.181 0.000 1.310 298 L HN 0.274 nan 8.230 nan 0.000 0.416 299 P HA -0.019 nan 4.420 nan 0.000 0.265 299 P C 0.235 177.649 177.300 0.189 0.000 1.187 299 P CA -0.074 63.115 63.100 0.149 0.000 0.766 299 P CB 0.700 32.539 31.700 0.230 0.000 0.820 300 K N 4.134 124.635 120.400 0.168 0.000 2.052 300 K HA -0.286 4.015 4.320 -0.031 0.000 0.215 300 K C 1.812 178.544 176.600 0.219 0.000 1.053 300 K CA 2.124 58.528 56.287 0.195 0.000 0.934 300 K CB -0.201 32.386 32.500 0.146 0.000 0.717 300 K HN 0.271 nan 8.250 nan 0.000 0.450 301 K N 0.152 120.646 120.400 0.157 0.000 2.057 301 K HA -0.119 4.183 4.320 -0.031 0.000 0.207 301 K C 1.844 178.509 176.600 0.109 0.000 1.049 301 K CA 1.587 57.933 56.287 0.099 0.000 0.931 301 K CB 0.037 32.557 32.500 0.033 0.000 0.714 301 K HN 0.081 nan 8.250 nan 0.000 0.440 302 V N 1.169 121.176 119.914 0.155 0.000 2.427 302 V HA -0.197 3.905 4.120 -0.031 0.000 0.248 302 V C 2.009 178.204 176.094 0.168 0.000 1.051 302 V CA 1.761 64.169 62.300 0.180 0.000 1.048 302 V CB -0.612 31.365 31.823 0.256 0.000 0.666 302 V HN 0.354 nan 8.190 nan 0.000 0.456 303 F N 1.352 121.341 119.950 0.066 0.000 2.102 303 F HA -0.199 4.309 4.527 -0.032 0.000 0.298 303 F C 2.429 178.259 175.800 0.050 0.000 1.105 303 F CA 2.172 60.206 58.000 0.058 0.000 1.239 303 F CB -0.090 38.947 39.000 0.061 0.000 0.991 303 F HN 0.159 nan 8.300 nan 0.000 0.474 304 E N 0.401 120.560 120.200 -0.068 0.000 2.058 304 E HA -0.241 4.090 4.350 -0.031 0.000 0.194 304 E C 2.317 178.795 176.600 -0.205 0.000 0.997 304 E CA 1.169 57.456 56.400 -0.189 0.000 0.801 304 E CB -0.447 29.245 29.700 -0.013 0.000 0.746 304 E HN 0.537 nan 8.360 nan 0.000 0.450 305 A N 1.178 123.938 122.820 -0.101 0.000 1.969 305 A HA -0.066 4.235 4.320 -0.031 0.000 0.218 305 A C 2.311 179.828 177.584 -0.112 0.000 1.169 305 A CA 1.526 53.513 52.037 -0.082 0.000 0.635 305 A CB -0.485 18.504 19.000 -0.018 0.000 0.810 305 A HN 0.295 nan 8.150 nan 0.000 0.445 306 A N -0.563 122.178 122.820 -0.131 0.000 1.855 306 A HA 0.027 4.329 4.320 -0.031 0.000 0.215 306 A C 2.217 179.686 177.584 -0.190 0.000 1.191 306 A CA 1.672 53.634 52.037 -0.124 0.000 0.613 306 A CB -0.976 17.977 19.000 -0.079 0.000 0.829 306 A HN 0.350 nan 8.150 nan 0.000 0.442 307 V N 0.677 120.375 119.914 -0.360 0.000 2.343 307 V HA -0.291 3.811 4.120 -0.031 0.000 0.247 307 V C 2.593 178.409 176.094 -0.462 0.000 1.051 307 V CA 2.438 64.471 62.300 -0.445 0.000 1.036 307 V CB -0.675 30.756 31.823 -0.653 0.000 0.654 307 V HN 0.731 nan 8.190 nan 0.000 0.451 308 K N -0.085 120.103 120.400 -0.354 0.000 2.044 308 K HA -0.250 4.052 4.320 -0.031 0.000 0.210 308 K C 2.447 178.922 176.600 -0.209 0.000 1.049 308 K CA 2.112 58.234 56.287 -0.275 0.000 0.927 308 K CB -0.351 32.037 32.500 -0.187 0.000 0.713 308 K HN 0.422 nan 8.250 nan 0.000 0.443 309 S N 0.404 116.012 115.700 -0.153 0.000 2.368 309 S HA -0.068 4.383 4.470 -0.031 0.000 0.224 309 S C 1.959 176.524 174.600 -0.058 0.000 1.029 309 S CA 1.070 59.218 58.200 -0.086 0.000 0.988 309 S CB -0.254 62.913 63.200 -0.054 0.000 0.838 309 S HN 0.383 nan 8.310 nan 0.000 0.462 310 I N 1.196 121.726 120.570 -0.067 0.000 2.226 310 I HA -0.169 3.982 4.170 -0.031 0.000 0.245 310 I C 2.608 178.743 176.117 0.029 0.000 1.100 310 I CA 1.174 62.508 61.300 0.057 0.000 1.374 310 I CB -0.314 37.778 38.000 0.153 0.000 1.057 310 I HN 0.260 nan 8.210 nan 0.000 0.413 311 K N 0.997 121.228 120.400 -0.281 0.000 2.032 311 K HA -0.199 4.102 4.320 -0.031 0.000 0.209 311 K C 2.317 178.890 176.600 -0.045 0.000 1.048 311 K CA 1.674 57.784 56.287 -0.295 0.000 0.927 311 K CB -0.311 31.861 32.500 -0.547 0.000 0.712 311 K HN 0.336 nan 8.250 nan 0.000 0.441 312 A N 1.512 124.291 122.820 -0.068 0.000 1.865 312 A HA -0.158 4.143 4.320 -0.031 0.000 0.217 312 A C 2.391 179.980 177.584 0.008 0.000 1.191 312 A CA 2.039 54.058 52.037 -0.030 0.000 0.623 312 A CB -0.841 18.134 19.000 -0.041 0.000 0.826 312 A HN 0.362 nan 8.150 nan 0.000 0.444 313 A N -0.044 122.795 122.820 0.031 0.000 1.978 313 A HA -0.067 4.234 4.320 -0.031 0.000 0.220 313 A C 2.290 179.891 177.584 0.030 0.000 1.170 313 A CA 2.280 54.343 52.037 0.044 0.000 0.636 313 A CB -0.717 18.333 19.000 0.083 0.000 0.810 313 A HN 1.112 nan 8.150 nan 0.000 0.448 314 S N -1.551 114.187 115.700 0.064 0.000 2.556 314 S HA 0.180 4.632 4.470 -0.031 0.000 0.216 314 S C 0.655 175.284 174.600 0.049 0.000 0.970 314 S CA 0.377 58.575 58.200 -0.003 0.000 0.912 314 S CB -0.145 63.051 63.200 -0.005 0.000 0.790 314 S HN 0.176 nan 8.310 nan 0.000 0.504 315 S N 3.097 118.824 115.700 0.044 0.000 4.053 315 S HA 0.177 4.628 4.470 -0.031 0.000 0.184 315 S C 1.230 175.809 174.600 -0.035 0.000 1.324 315 S CA 0.436 58.641 58.200 0.009 0.000 0.956 315 S CB -0.564 62.638 63.200 0.003 0.000 1.503 315 S HN 0.831 nan 8.310 nan 0.000 0.440 316 T N -2.191 112.326 114.554 -0.061 0.000 2.969 316 T HA 0.314 4.646 4.350 -0.031 0.000 0.258 316 T C 0.218 174.853 174.700 -0.108 0.000 0.962 316 T CA -0.357 61.700 62.100 -0.071 0.000 0.903 316 T CB 0.329 69.159 68.868 -0.064 0.000 1.177 316 T HN 0.374 nan 8.240 nan 0.000 0.511 317 E N 0.354 120.455 120.200 -0.165 0.000 2.299 317 E HA 0.605 4.936 4.350 -0.031 0.000 0.265 317 E C -1.388 174.869 176.600 -0.572 0.000 0.911 317 E CA -0.925 55.281 56.400 -0.324 0.000 0.789 317 E CB 1.226 30.759 29.700 -0.279 0.000 1.246 317 E HN -0.089 nan 8.360 nan 0.000 0.427 318 K N 2.269 122.226 120.400 -0.740 0.000 2.378 318 K HA 0.449 4.750 4.320 -0.031 0.000 0.252 318 K C -1.498 174.614 176.600 -0.813 0.000 0.931 318 K CA -0.555 55.356 56.287 -0.627 0.000 0.794 318 K CB 1.028 33.388 32.500 -0.234 0.000 1.181 318 K HN 0.396 nan 8.250 nan 0.000 0.425 319 F N 1.900 121.893 119.950 0.073 0.000 2.593 319 F HA 0.503 5.012 4.527 -0.030 0.000 0.320 319 F C -1.820 174.041 175.800 0.102 0.000 1.060 319 F CA -2.286 55.673 58.000 -0.068 0.000 0.940 319 F CB 0.759 39.509 39.000 -0.418 0.000 1.268 319 F HN 0.282 nan 8.300 nan 0.000 0.475 320 P HA 0.130 nan 4.420 nan 0.000 0.275 320 P C -0.069 177.442 177.300 0.352 0.000 1.228 320 P CA -0.274 62.967 63.100 0.235 0.000 0.786 320 P CB 0.899 32.684 31.700 0.141 0.000 0.927 321 D N 1.192 121.821 120.400 0.381 0.000 2.392 321 D HA -0.080 4.541 4.640 -0.031 0.000 0.228 321 D C 1.682 178.172 176.300 0.317 0.000 1.003 321 D CA 0.617 54.896 54.000 0.466 0.000 0.917 321 D CB -0.803 40.197 40.800 0.334 0.000 0.890 321 D HN 0.551 nan 8.370 nan 0.000 0.532 322 G N 0.604 109.545 108.800 0.235 0.000 2.422 322 G HA2 -0.233 3.708 3.960 -0.031 0.000 0.218 322 G HA3 -0.233 3.708 3.960 -0.031 0.000 0.218 322 G C 1.240 176.247 174.900 0.179 0.000 1.140 322 G CA 0.249 45.456 45.100 0.179 0.000 0.775 322 G HN 0.316 nan 8.290 nan 0.000 0.545 323 F N 0.352 120.301 119.950 -0.002 0.000 2.113 323 F HA 0.040 4.547 4.527 -0.033 0.000 0.297 323 F C 2.245 177.976 175.800 -0.115 0.000 1.103 323 F CA 1.013 58.927 58.000 -0.143 0.000 1.248 323 F CB -0.372 38.399 39.000 -0.382 0.000 0.999 323 F HN 0.196 nan 8.300 nan 0.000 0.475 324 W N 0.639 121.828 121.300 -0.185 0.000 2.421 324 W HA -0.060 4.582 4.660 -0.030 0.000 0.270 324 W C 1.712 178.281 176.519 0.083 0.000 1.233 324 W CA 0.476 57.611 57.345 -0.350 0.000 1.226 324 W CB -0.377 28.999 29.460 -0.139 0.000 1.121 324 W HN 0.032 nan 8.180 nan 0.000 0.579 325 L N 0.191 121.597 121.223 0.305 0.000 2.592 325 L HA 0.297 4.618 4.340 -0.031 0.000 0.227 325 L C 1.776 178.761 176.870 0.192 0.000 1.127 325 L CA 0.522 55.535 54.840 0.288 0.000 0.884 325 L CB -0.686 41.503 42.059 0.217 0.000 1.065 325 L HN 0.188 nan 8.230 nan 0.000 0.457 326 G N 1.473 110.368 108.800 0.159 0.000 2.160 326 G HA2 -0.307 3.634 3.960 -0.031 0.000 0.251 326 G HA3 -0.307 3.634 3.960 -0.031 0.000 0.251 326 G C 0.408 175.351 174.900 0.071 0.000 1.008 326 G CA 0.764 45.922 45.100 0.098 0.000 0.724 326 G HN 0.635 nan 8.290 nan 0.000 0.514 327 E N -1.039 119.211 120.200 0.083 0.000 2.676 327 E HA 0.380 4.711 4.350 -0.031 0.000 0.222 327 E C 0.456 177.106 176.600 0.083 0.000 0.968 327 E CA 0.052 56.496 56.400 0.074 0.000 1.090 327 E CB 0.435 30.176 29.700 0.068 0.000 1.066 327 E HN 0.505 nan 8.360 nan 0.000 0.496 328 Q N 1.565 121.430 119.800 0.108 0.000 2.304 328 Q HA 0.446 4.767 4.340 -0.031 0.000 0.270 328 Q C -1.161 174.941 176.000 0.169 0.000 1.035 328 Q CA -1.232 54.642 55.803 0.119 0.000 0.781 328 Q CB 1.318 30.132 28.738 0.126 0.000 1.261 328 Q HN 0.287 nan 8.270 nan 0.000 0.444 329 L N 1.983 123.272 121.223 0.110 0.000 2.439 329 L HA 0.831 5.152 4.340 -0.031 0.000 0.259 329 L C -0.388 176.491 176.870 0.014 0.000 1.129 329 L CA -0.625 54.279 54.840 0.107 0.000 0.803 329 L CB 0.815 42.901 42.059 0.045 0.000 1.161 329 L HN 0.365 nan 8.230 nan 0.000 0.462 330 V N -2.025 117.852 119.914 -0.062 0.000 2.962 330 V HA 0.837 4.938 4.120 -0.031 0.000 0.313 330 V C -0.787 175.120 176.094 -0.311 0.000 1.099 330 V CA -0.629 61.491 62.300 -0.300 0.000 0.971 330 V CB 1.450 32.903 31.823 -0.616 0.000 1.028 330 V HN 1.077 nan 8.190 nan 0.000 0.430 331 c N 4.138 122.465 118.600 -0.455 0.000 2.482 331 c HA 0.723 5.274 4.570 -0.031 0.000 0.317 331 c C -0.207 173.620 174.090 -0.439 0.000 1.197 331 c CA -0.633 55.516 56.329 -0.300 0.000 1.432 331 c CB 0.784 43.191 42.510 -0.171 0.000 2.062 331 c HN 0.989 nan 8.230 nan 0.000 0.471 332 W N 0.571 121.868 121.300 -0.005 0.000 2.767 332 W HA 0.483 5.123 4.660 -0.033 0.000 0.375 332 W C -0.027 176.470 176.519 -0.036 0.000 1.461 332 W CA -0.513 56.819 57.345 -0.022 0.000 1.415 332 W CB 0.531 29.972 29.460 -0.032 0.000 1.581 332 W HN 0.348 nan 8.180 nan 0.000 0.672 333 Q N 0.389 120.318 119.800 0.214 0.000 2.347 333 Q HA 0.380 4.702 4.340 -0.031 0.000 0.265 333 Q C -0.528 175.518 176.000 0.078 0.000 1.024 333 Q CA -0.348 55.513 55.803 0.097 0.000 0.731 333 Q CB 1.436 30.205 28.738 0.052 0.000 1.245 333 Q HN 0.559 nan 8.270 nan 0.000 0.472 334 A N 2.024 124.875 122.820 0.051 0.000 1.726 334 A HA -0.044 4.257 4.320 -0.031 0.000 0.224 334 A C 1.033 178.646 177.584 0.048 0.000 1.317 334 A CA 1.276 53.335 52.037 0.037 0.000 0.685 334 A CB -1.807 17.213 19.000 0.035 0.000 1.175 334 A HN 1.563 nan 8.150 nan 0.000 0.230 335 G N 1.264 110.095 108.800 0.051 0.000 2.168 335 G HA2 -0.155 3.786 3.960 -0.031 0.000 0.263 335 G HA3 -0.155 3.786 3.960 -0.031 0.000 0.263 335 G C 1.372 176.275 174.900 0.005 0.000 0.977 335 G CA 1.737 46.870 45.100 0.055 0.000 0.659 335 G HN 2.619 nan 8.290 nan 0.000 0.533 336 T N -2.602 111.938 114.554 -0.024 0.000 3.060 336 T HA 0.321 4.652 4.350 -0.031 0.000 0.249 336 T C 1.088 175.577 174.700 -0.353 0.000 1.079 336 T CA 0.922 62.974 62.100 -0.080 0.000 1.013 336 T CB 0.243 69.133 68.868 0.036 0.000 0.975 336 T HN 0.361 nan 8.240 nan 0.000 0.518 337 T N 5.383 119.602 114.554 -0.559 0.000 2.822 337 T HA 0.156 4.488 4.350 -0.031 0.000 0.288 337 T C -2.449 171.500 174.700 -1.252 0.000 0.991 337 T CA -0.439 60.845 62.100 -1.359 0.000 1.176 337 T CB 0.487 68.457 68.868 -1.498 0.000 0.951 337 T HN 0.216 nan 8.240 nan 0.000 0.526 338 P HA 0.184 nan 4.420 nan 0.000 0.231 338 P C 0.030 177.134 177.300 -0.326 0.000 1.811 338 P CA -0.368 62.408 63.100 -0.540 0.000 1.051 338 P CB -0.281 31.210 31.700 -0.347 0.000 1.951 339 W N 0.528 121.744 121.300 -0.139 0.000 2.325 339 W HA -0.179 4.462 4.660 -0.032 0.000 0.299 339 W C 1.688 178.257 176.519 0.084 0.000 1.215 339 W CA 0.484 57.817 57.345 -0.021 0.000 1.244 339 W CB -1.055 28.361 29.460 -0.073 0.000 1.140 339 W HN 0.193 nan 8.180 nan 0.000 0.523 340 N N 0.389 119.225 118.700 0.227 0.000 2.573 340 N HA -0.077 4.644 4.740 -0.031 0.000 0.187 340 N C 1.348 176.898 175.510 0.066 0.000 1.107 340 N CA 1.052 54.182 53.050 0.134 0.000 0.918 340 N CB -0.422 38.096 38.487 0.051 0.000 0.966 340 N HN 0.297 nan 8.380 nan 0.000 0.448 341 I N -0.577 119.995 120.570 0.004 0.000 2.876 341 I HA -0.031 4.120 4.170 -0.031 0.000 0.264 341 I C -0.087 175.909 176.117 -0.202 0.000 1.204 341 I CA 0.365 61.569 61.300 -0.161 0.000 1.485 341 I CB 0.005 37.812 38.000 -0.323 0.000 1.103 341 I HN -0.132 nan 8.210 nan 0.000 0.446 342 F N 2.849 122.906 119.950 0.178 0.000 2.404 342 F HA 0.369 4.879 4.527 -0.028 0.000 0.339 342 F C -1.954 174.004 175.800 0.263 0.000 1.105 342 F CA -2.830 55.334 58.000 0.274 0.000 1.087 342 F CB 0.254 39.445 39.000 0.318 0.000 1.143 342 F HN -0.216 nan 8.300 nan 0.000 0.491 343 P HA 0.186 nan 4.420 nan 0.000 0.276 343 P C -0.657 176.861 177.300 0.364 0.000 1.244 343 P CA -0.287 62.999 63.100 0.309 0.000 0.801 343 P CB 1.641 33.479 31.700 0.229 0.000 1.006 344 V N -0.023 120.038 119.914 0.244 0.000 2.953 344 V HA 0.445 4.546 4.120 -0.031 0.000 0.304 344 V C 0.144 176.343 176.094 0.174 0.000 1.073 344 V CA -0.452 61.985 62.300 0.229 0.000 1.064 344 V CB 0.208 32.115 31.823 0.139 0.000 1.047 344 V HN 0.311 nan 8.190 nan 0.000 0.478 345 I N 2.519 123.182 120.570 0.155 0.000 2.418 345 I HA 0.423 4.574 4.170 -0.031 0.000 0.287 345 I C -0.150 175.956 176.117 -0.018 0.000 1.008 345 I CA -0.135 61.194 61.300 0.048 0.000 1.104 345 I CB 1.999 40.005 38.000 0.010 0.000 1.264 345 I HN 0.694 nan 8.210 nan 0.000 0.438 346 S N 7.159 122.808 115.700 -0.085 0.000 2.456 346 S HA 0.595 5.046 4.470 -0.031 0.000 0.316 346 S C -0.371 174.071 174.600 -0.263 0.000 1.089 346 S CA -0.604 57.470 58.200 -0.211 0.000 1.101 346 S CB 1.033 64.070 63.200 -0.273 0.000 0.995 346 S HN 0.348 nan 8.310 nan 0.000 0.468 347 L N 3.796 124.806 121.223 -0.356 0.000 2.282 347 L HA 0.470 4.792 4.340 -0.031 0.000 0.288 347 L C -1.186 175.372 176.870 -0.520 0.000 1.033 347 L CA -0.764 53.854 54.840 -0.370 0.000 0.807 347 L CB 0.598 42.443 42.059 -0.356 0.000 1.209 347 L HN 0.622 nan 8.230 nan 0.000 0.423 348 Y N 3.981 124.020 120.300 -0.436 0.000 2.341 348 Y HA 0.438 4.970 4.550 -0.030 0.000 0.340 348 Y C 0.117 175.731 175.900 -0.477 0.000 0.997 348 Y CA -0.284 57.538 58.100 -0.463 0.000 1.149 348 Y CB 1.030 39.275 38.460 -0.357 0.000 1.171 348 Y HN 0.380 nan 8.280 nan 0.000 0.494 349 L N 4.319 125.178 121.223 -0.608 0.000 2.334 349 L HA 0.455 4.776 4.340 -0.031 0.000 0.275 349 L C 0.226 176.900 176.870 -0.327 0.000 1.036 349 L CA -0.943 53.578 54.840 -0.531 0.000 0.807 349 L CB 1.385 42.977 42.059 -0.778 0.000 1.231 349 L HN 0.618 nan 8.230 nan 0.000 0.438 350 M N 1.686 121.233 119.600 -0.089 0.000 2.260 350 M HA 0.163 4.624 4.480 -0.031 0.000 0.348 350 M C 0.513 176.922 176.300 0.181 0.000 1.342 350 M CA 0.343 55.673 55.300 0.050 0.000 1.040 350 M CB 0.548 33.190 32.600 0.070 0.000 1.810 350 M HN 0.729 nan 8.290 nan 0.000 0.453 351 G N 3.450 112.403 108.800 0.256 0.000 2.557 351 G HA2 0.199 4.141 3.960 -0.031 0.000 0.292 351 G HA3 0.199 4.141 3.960 -0.031 0.000 0.292 351 G C 0.060 175.123 174.900 0.272 0.000 1.237 351 G CA -0.453 44.883 45.100 0.393 0.000 0.978 351 G HN 0.915 nan 8.290 nan 0.000 0.498 352 E N -1.573 118.784 120.200 0.261 0.000 2.274 352 E HA -0.029 4.302 4.350 -0.031 0.000 0.194 352 E C 0.436 177.111 176.600 0.125 0.000 0.996 352 E CA 0.302 56.799 56.400 0.162 0.000 0.840 352 E CB 0.184 29.955 29.700 0.119 0.000 0.772 352 E HN 0.097 nan 8.360 nan 0.000 0.491 353 V N 1.958 121.959 119.914 0.145 0.000 2.383 353 V HA -0.010 4.091 4.120 -0.031 0.000 0.275 353 V C 1.215 177.374 176.094 0.108 0.000 1.036 353 V CA -0.181 62.185 62.300 0.111 0.000 0.889 353 V CB 1.290 33.179 31.823 0.111 0.000 0.985 353 V HN 0.214 nan 8.190 nan 0.000 0.459 354 T N 4.114 118.717 114.554 0.081 0.000 2.412 354 T HA -0.331 4.000 4.350 -0.031 0.000 0.228 354 T C 1.338 176.083 174.700 0.075 0.000 1.426 354 T CA 2.696 64.838 62.100 0.069 0.000 1.096 354 T CB -0.462 68.437 68.868 0.052 0.000 0.834 354 T HN 0.930 nan 8.240 nan 0.000 0.439 355 N N 2.335 121.078 118.700 0.072 0.000 2.313 355 N HA 0.063 4.784 4.740 -0.031 0.000 0.207 355 N C 0.198 175.761 175.510 0.088 0.000 1.141 355 N CA -0.040 53.050 53.050 0.067 0.000 0.830 355 N CB -0.080 38.438 38.487 0.051 0.000 1.008 355 N HN 0.596 nan 8.380 nan 0.000 0.481 356 Q N 0.067 119.939 119.800 0.120 0.000 2.204 356 Q HA 0.581 4.903 4.340 -0.031 0.000 0.254 356 Q C -0.413 175.696 176.000 0.181 0.000 0.981 356 Q CA -0.746 55.152 55.803 0.160 0.000 0.897 356 Q CB 1.778 30.638 28.738 0.204 0.000 1.273 356 Q HN 0.401 nan 8.270 nan 0.000 0.464 357 S N -0.004 115.824 115.700 0.213 0.000 2.656 357 S HA 0.816 5.267 4.470 -0.031 0.000 0.273 357 S C -1.245 173.505 174.600 0.251 0.000 1.168 357 S CA -0.903 57.416 58.200 0.199 0.000 0.817 357 S CB 1.101 64.376 63.200 0.126 0.000 1.146 357 S HN 0.597 nan 8.310 nan 0.000 0.475 358 F N -1.071 118.861 119.950 -0.030 0.000 2.643 358 F HA 0.891 5.399 4.527 -0.033 0.000 0.314 358 F C -0.731 174.872 175.800 -0.327 0.000 1.096 358 F CA -1.306 56.544 58.000 -0.251 0.000 0.953 358 F CB 1.418 39.990 39.000 -0.713 0.000 1.345 358 F HN 0.927 nan 8.300 nan 0.000 0.468 359 R N 2.420 122.673 120.500 -0.412 0.000 2.637 359 R HA 0.826 5.147 4.340 -0.031 0.000 0.291 359 R C -1.262 174.730 176.300 -0.515 0.000 0.963 359 R CA -0.919 54.704 56.100 -0.795 0.000 0.901 359 R CB 2.284 31.783 30.300 -1.337 0.000 1.160 359 R HN 0.968 nan 8.270 nan 0.000 0.457 360 I N -0.595 119.608 120.570 -0.613 0.000 2.378 360 I HA 0.485 4.636 4.170 -0.031 0.000 0.291 360 I C -1.061 174.899 176.117 -0.261 0.000 0.992 360 I CA -0.654 60.329 61.300 -0.528 0.000 1.154 360 I CB 2.388 39.751 38.000 -1.063 0.000 1.315 360 I HN 0.523 nan 8.210 nan 0.000 0.448 361 T N 7.892 122.440 114.554 -0.010 0.000 2.779 361 T HA 0.602 4.934 4.350 -0.031 0.000 0.280 361 T C -0.081 174.716 174.700 0.162 0.000 0.987 361 T CA -0.428 61.689 62.100 0.028 0.000 0.966 361 T CB 1.332 70.192 68.868 -0.014 0.000 0.933 361 T HN 0.663 nan 8.240 nan 0.000 0.442 362 I N 1.254 121.910 120.570 0.143 0.000 2.648 362 I HA 0.723 4.874 4.170 -0.031 0.000 0.304 362 I C -0.915 175.289 176.117 0.145 0.000 1.009 362 I CA -1.309 60.073 61.300 0.137 0.000 1.114 362 I CB 1.257 39.365 38.000 0.180 0.000 1.293 362 I HN 0.440 nan 8.210 nan 0.000 0.449 363 L N 3.352 124.610 121.223 0.058 0.000 2.376 363 L HA 0.540 4.861 4.340 -0.031 0.000 0.267 363 L C -1.766 174.982 176.870 -0.204 0.000 1.035 363 L CA -1.767 53.075 54.840 0.005 0.000 0.800 363 L CB 0.781 42.804 42.059 -0.061 0.000 1.290 363 L HN 0.374 nan 8.230 nan 0.000 0.462 364 P HA -0.118 nan 4.420 nan 0.000 0.220 364 P C 1.042 178.015 177.300 -0.544 0.000 1.148 364 P CA 0.903 63.499 63.100 -0.840 0.000 0.803 364 P CB 0.205 31.797 31.700 -0.181 0.000 0.782 365 Q N -0.659 118.813 119.800 -0.547 0.000 2.297 365 Q HA -0.177 4.144 4.340 -0.031 0.000 0.208 365 Q C 2.099 177.929 176.000 -0.284 0.000 0.981 365 Q CA 1.479 56.880 55.803 -0.669 0.000 0.876 365 Q CB -0.504 27.775 28.738 -0.765 0.000 0.921 365 Q HN 0.446 nan 8.270 nan 0.000 0.446 366 Q N -1.549 118.116 119.800 -0.225 0.000 2.226 366 Q HA -0.046 4.276 4.340 -0.031 0.000 0.199 366 Q C 1.145 177.149 176.000 0.008 0.000 0.945 366 Q CA 0.907 56.669 55.803 -0.069 0.000 0.861 366 Q CB 0.151 28.879 28.738 -0.017 0.000 0.953 366 Q HN 0.658 nan 8.270 nan 0.000 0.490 367 Y N -0.992 119.316 120.300 0.013 0.000 2.466 367 Y HA 0.380 4.912 4.550 -0.030 0.000 0.272 367 Y C -0.004 175.896 175.900 0.001 0.000 1.169 367 Y CA -0.272 57.818 58.100 -0.017 0.000 1.285 367 Y CB -0.009 38.431 38.460 -0.032 0.000 1.078 367 Y HN -0.173 nan 8.280 nan 0.000 0.523 368 L N 3.005 124.203 121.223 -0.040 0.000 2.295 368 L HA 0.470 4.791 4.340 -0.031 0.000 0.281 368 L C -0.090 176.914 176.870 0.223 0.000 1.018 368 L CA -0.694 54.196 54.840 0.084 0.000 0.841 368 L CB 1.424 43.406 42.059 -0.128 0.000 1.218 368 L HN 0.084 nan 8.230 nan 0.000 0.424 369 R N 5.776 126.430 120.500 0.255 0.000 2.221 369 R HA 0.384 4.705 4.340 -0.031 0.000 0.327 369 R C -2.368 174.102 176.300 0.283 0.000 1.033 369 R CA -1.579 54.664 56.100 0.238 0.000 0.887 369 R CB 1.176 31.559 30.300 0.138 0.000 1.057 369 R HN 0.234 nan 8.270 nan 0.000 0.455 370 P HA -0.014 nan 4.420 nan 0.000 0.267 370 P C -0.790 176.494 177.300 -0.027 0.000 1.205 370 P CA 0.042 63.151 63.100 0.014 0.000 0.765 370 P CB 1.211 32.934 31.700 0.039 0.000 0.828 381 c N 1.875 120.209 118.600 -0.443 0.000 2.376 381 c HA 0.779 5.330 4.570 -0.031 0.000 0.335 381 c C -0.377 173.390 174.090 -0.538 0.000 1.229 381 c CA -0.573 55.559 56.329 -0.327 0.000 1.867 381 c CB -0.075 42.332 42.510 -0.170 0.000 2.319 381 c HN 0.439 nan 8.230 nan 0.000 0.515 382 Y N 0.107 120.450 120.300 0.073 0.000 2.581 382 Y HA 0.567 5.097 4.550 -0.032 0.000 0.345 382 Y C 0.091 176.083 175.900 0.154 0.000 1.036 382 Y CA -1.017 57.154 58.100 0.119 0.000 1.042 382 Y CB 1.303 39.860 38.460 0.162 0.000 1.289 382 Y HN 0.437 nan 8.280 nan 0.000 0.471 383 K N 1.218 121.809 120.400 0.318 0.000 2.259 383 K HA 0.340 4.641 4.320 -0.031 0.000 0.252 383 K C -1.488 175.253 176.600 0.235 0.000 0.936 383 K CA -0.990 55.451 56.287 0.258 0.000 0.810 383 K CB 2.020 34.606 32.500 0.143 0.000 1.143 383 K HN 0.533 nan 8.250 nan 0.000 0.427 384 F N 2.302 122.171 119.950 -0.135 0.000 2.506 384 F HA 0.084 4.593 4.527 -0.030 0.000 0.369 384 F C 0.588 176.352 175.800 -0.060 0.000 1.114 384 F CA -0.490 57.342 58.000 -0.281 0.000 1.121 384 F CB 0.195 38.649 39.000 -0.910 0.000 1.104 384 F HN 0.633 nan 8.300 nan 0.000 0.564 385 A N 7.816 130.474 122.820 -0.270 0.000 2.476 385 A HA 0.356 4.657 4.320 -0.031 0.000 0.263 385 A C 0.231 177.602 177.584 -0.355 0.000 1.342 385 A CA -0.185 51.727 52.037 -0.210 0.000 0.926 385 A CB -1.125 17.855 19.000 -0.034 0.000 1.019 385 A HN 0.611 nan 8.150 nan 0.000 0.515 386 I N 1.174 121.272 120.570 -0.786 0.000 2.406 386 I HA 0.387 4.539 4.170 -0.031 0.000 0.290 386 I C -0.015 175.968 176.117 -0.224 0.000 0.999 386 I CA -0.332 60.653 61.300 -0.525 0.000 1.124 386 I CB 2.132 39.750 38.000 -0.636 0.000 1.289 386 I HN 0.297 nan 8.210 nan 0.000 0.441 387 S N 4.295 119.904 115.700 -0.151 0.000 2.685 387 S HA 0.502 4.953 4.470 -0.031 0.000 0.282 387 S C -0.917 173.343 174.600 -0.567 0.000 1.159 387 S CA -0.914 57.084 58.200 -0.337 0.000 0.833 387 S CB 2.064 65.136 63.200 -0.214 0.000 1.151 387 S HN 0.644 nan 8.310 nan 0.000 0.485 388 Q N 0.298 119.611 119.800 -0.812 0.000 2.230 388 Q HA 0.641 4.962 4.340 -0.031 0.000 0.248 388 Q C -0.850 174.993 176.000 -0.261 0.000 0.915 388 Q CA -0.375 55.044 55.803 -0.640 0.000 0.900 388 Q CB 1.309 29.640 28.738 -0.679 0.000 1.229 388 Q HN 0.736 nan 8.270 nan 0.000 0.439 389 S N 1.200 116.816 115.700 -0.141 0.000 2.548 389 S HA 0.449 4.900 4.470 -0.031 0.000 0.286 389 S C -0.512 174.057 174.600 -0.052 0.000 1.098 389 S CA -0.609 57.539 58.200 -0.087 0.000 0.930 389 S CB 1.852 65.007 63.200 -0.074 0.000 1.070 389 S HN 0.660 nan 8.310 nan 0.000 0.480 390 S N 1.301 116.966 115.700 -0.058 0.000 2.559 390 S HA 0.117 4.568 4.470 -0.031 0.000 0.226 390 S C 0.885 175.423 174.600 -0.102 0.000 1.000 390 S CA 0.279 58.445 58.200 -0.057 0.000 0.948 390 S CB 0.526 63.707 63.200 -0.032 0.000 0.870 390 S HN 0.887 nan 8.310 nan 0.000 0.497 391 T N -0.853 113.637 114.554 -0.108 0.000 3.252 391 T HA 0.597 4.928 4.350 -0.031 0.000 0.286 391 T C 0.745 175.353 174.700 -0.154 0.000 1.013 391 T CA 0.099 62.120 62.100 -0.131 0.000 0.914 391 T CB 0.442 69.242 68.868 -0.115 0.000 1.131 391 T HN 0.493 nan 8.240 nan 0.000 0.529 392 G N 1.083 109.802 108.800 -0.135 0.000 2.610 392 G HA2 -0.023 3.918 3.960 -0.031 0.000 0.304 392 G HA3 -0.023 3.918 3.960 -0.031 0.000 0.304 392 G C -0.511 174.356 174.900 -0.055 0.000 1.309 392 G CA -0.641 44.404 45.100 -0.091 0.000 0.906 392 G HN 0.451 nan 8.290 nan 0.000 0.521 393 T N 0.255 114.796 114.554 -0.022 0.000 2.832 393 T HA 0.498 4.830 4.350 -0.031 0.000 0.296 393 T C 0.317 174.985 174.700 -0.054 0.000 0.968 393 T CA 0.092 62.183 62.100 -0.015 0.000 1.107 393 T CB 1.309 70.187 68.868 0.017 0.000 0.916 393 T HN 1.095 nan 8.240 nan 0.000 0.517 394 V N 5.381 125.265 119.914 -0.051 0.000 2.376 394 V HA 0.322 4.423 4.120 -0.031 0.000 0.287 394 V C -0.004 176.077 176.094 -0.020 0.000 1.015 394 V CA -0.711 61.558 62.300 -0.052 0.000 0.834 394 V CB 1.244 33.028 31.823 -0.065 0.000 1.001 394 V HN 0.902 nan 8.190 nan 0.000 0.428 395 M N 4.705 124.305 119.600 0.000 0.000 2.497 395 M HA 0.417 4.878 4.480 -0.031 0.000 0.336 395 M C 0.928 177.265 176.300 0.061 0.000 1.378 395 M CA 0.206 55.521 55.300 0.026 0.000 1.375 395 M CB 0.540 33.157 32.600 0.028 0.000 1.337 395 M HN 0.776 nan 8.290 nan 0.000 0.461 396 G N 0.940 109.771 108.800 0.052 0.000 2.543 396 G HA2 0.569 4.510 3.960 -0.031 0.000 0.267 396 G HA3 0.569 4.510 3.960 -0.031 0.000 0.267 396 G C 0.861 175.819 174.900 0.096 0.000 1.406 396 G CA -0.046 45.094 45.100 0.066 0.000 1.048 396 G HN 0.682 nan 8.290 nan 0.000 0.548 397 A N -0.931 121.953 122.820 0.106 0.000 1.884 397 A HA -0.111 4.190 4.320 -0.031 0.000 0.219 397 A C 2.620 180.286 177.584 0.136 0.000 1.197 397 A CA 3.494 55.617 52.037 0.143 0.000 0.637 397 A CB -1.251 17.887 19.000 0.230 0.000 0.827 397 A HN 1.394 nan 8.150 nan 0.000 0.450 398 V N -2.397 117.586 119.914 0.115 0.000 2.828 398 V HA -0.170 3.931 4.120 -0.031 0.000 0.260 398 V C 1.983 178.144 176.094 0.111 0.000 1.101 398 V CA 1.783 64.145 62.300 0.104 0.000 1.123 398 V CB -0.820 31.054 31.823 0.086 0.000 0.704 398 V HN 0.468 nan 8.190 nan 0.000 0.493 399 I N -0.389 120.260 120.570 0.132 0.000 2.494 399 I HA 0.028 4.179 4.170 -0.031 0.000 0.250 399 I C 2.546 178.847 176.117 0.307 0.000 1.112 399 I CA 1.492 62.908 61.300 0.193 0.000 1.438 399 I CB -0.479 37.605 38.000 0.140 0.000 1.111 399 I HN 0.339 nan 8.210 nan 0.000 0.431 400 M N 0.153 119.901 119.600 0.246 0.000 2.296 400 M HA -0.149 4.312 4.480 -0.031 0.000 0.265 400 M C 1.758 178.161 176.300 0.171 0.000 1.064 400 M CA 1.372 56.839 55.300 0.278 0.000 1.109 400 M CB -0.444 32.250 32.600 0.157 0.000 1.396 400 M HN 0.137 nan 8.290 nan 0.000 0.430 401 E N 0.282 120.530 120.200 0.081 0.000 2.401 401 E HA -0.116 4.216 4.350 -0.031 0.000 0.199 401 E C 1.925 178.464 176.600 -0.103 0.000 1.023 401 E CA 0.734 57.144 56.400 0.017 0.000 0.859 401 E CB -0.186 29.552 29.700 0.063 0.000 0.780 401 E HN 0.623 nan 8.360 nan 0.000 0.523 402 G N -0.224 108.375 108.800 -0.335 0.000 2.777 402 G HA2 0.066 4.007 3.960 -0.031 0.000 0.211 402 G HA3 0.066 4.007 3.960 -0.031 0.000 0.211 402 G C 0.161 174.354 174.900 -1.177 0.000 1.149 402 G CA 0.043 44.576 45.100 -0.945 0.000 0.785 402 G HN 0.019 nan 8.290 nan 0.000 0.536 403 F N -2.787 117.197 119.950 0.058 0.000 2.664 403 F HA 0.482 4.992 4.527 -0.028 0.000 0.317 403 F C -1.095 174.775 175.800 0.116 0.000 1.108 403 F CA -1.859 56.190 58.000 0.082 0.000 0.957 403 F CB 1.229 40.328 39.000 0.165 0.000 1.365 403 F HN -0.145 nan 8.300 nan 0.000 0.475 404 Y N 2.114 122.499 120.300 0.141 0.000 2.383 404 Y HA 0.635 5.164 4.550 -0.034 0.000 0.344 404 Y C -0.875 174.912 175.900 -0.189 0.000 0.986 404 Y CA -1.389 56.696 58.100 -0.025 0.000 1.175 404 Y CB 0.719 39.156 38.460 -0.038 0.000 1.152 404 Y HN 0.304 nan 8.280 nan 0.000 0.511 405 V N 7.456 127.064 119.914 -0.510 0.000 2.357 405 V HA 0.350 4.452 4.120 -0.031 0.000 0.284 405 V C -0.534 175.049 176.094 -0.852 0.000 1.018 405 V CA -1.004 60.833 62.300 -0.772 0.000 0.841 405 V CB 1.230 32.705 31.823 -0.580 0.000 0.991 405 V HN 0.521 nan 8.190 nan 0.000 0.437 406 V N 5.706 125.052 119.914 -0.947 0.000 2.350 406 V HA 0.409 4.510 4.120 -0.031 0.000 0.276 406 V C -0.423 175.224 176.094 -0.744 0.000 1.028 406 V CA -0.295 61.570 62.300 -0.725 0.000 0.860 406 V CB 1.176 32.672 31.823 -0.545 0.000 0.990 406 V HN 0.705 nan 8.190 nan 0.000 0.453 407 F N 2.917 122.349 119.950 -0.863 0.000 2.499 407 F HA 0.283 4.791 4.527 -0.032 0.000 0.353 407 F C 0.868 176.311 175.800 -0.595 0.000 1.196 407 F CA -0.761 56.684 58.000 -0.925 0.000 1.244 407 F CB 0.270 38.220 39.000 -1.750 0.000 1.577 407 F HN 0.420 nan 8.300 nan 0.000 0.614 408 D N 2.687 122.956 120.400 -0.218 0.000 2.551 408 D HA 0.078 4.699 4.640 -0.031 0.000 0.223 408 D C 1.478 177.777 176.300 -0.001 0.000 1.144 408 D CA 0.157 54.095 54.000 -0.104 0.000 1.025 408 D CB 0.205 40.934 40.800 -0.119 0.000 1.085 408 D HN 0.436 nan 8.370 nan 0.000 0.506 409 R N 1.381 121.918 120.500 0.063 0.000 2.120 409 R HA -0.103 4.218 4.340 -0.031 0.000 0.234 409 R C 2.082 178.477 176.300 0.158 0.000 1.123 409 R CA 1.370 57.593 56.100 0.204 0.000 0.975 409 R CB 0.018 30.468 30.300 0.250 0.000 0.866 409 R HN 0.329 nan 8.270 nan 0.000 0.446 410 A N 1.041 123.923 122.820 0.104 0.000 1.933 410 A HA -0.124 4.177 4.320 -0.031 0.000 0.218 410 A C 1.661 179.266 177.584 0.034 0.000 1.175 410 A CA 1.184 53.267 52.037 0.076 0.000 0.628 410 A CB -0.108 18.929 19.000 0.062 0.000 0.814 410 A HN 0.209 nan 8.150 nan 0.000 0.444 411 R N -1.095 119.402 120.500 -0.004 0.000 2.546 411 R HA 0.202 4.523 4.340 -0.031 0.000 0.320 411 R C -0.573 175.712 176.300 -0.025 0.000 1.021 411 R CA -0.220 55.854 56.100 -0.043 0.000 1.088 411 R CB 0.184 30.409 30.300 -0.126 0.000 1.278 411 R HN 0.350 nan 8.270 nan 0.000 0.557 412 K N 1.902 122.322 120.400 0.032 0.000 3.451 412 K HA -0.245 4.056 4.320 -0.031 0.000 0.273 412 K C -0.640 175.994 176.600 0.056 0.000 0.944 412 K CA 1.021 57.347 56.287 0.065 0.000 0.734 412 K CB -1.086 31.438 32.500 0.040 0.000 1.437 412 K HN 0.517 nan 8.250 nan 0.000 0.454 413 R N -0.841 119.686 120.500 0.045 0.000 2.712 413 R HA 0.656 4.977 4.340 -0.031 0.000 0.272 413 R C -1.197 175.109 176.300 0.010 0.000 1.032 413 R CA -1.151 54.980 56.100 0.050 0.000 0.874 413 R CB 1.249 31.551 30.300 0.003 0.000 1.256 413 R HN 0.074 nan 8.270 nan 0.000 0.468 414 I N 1.123 121.709 120.570 0.027 0.000 2.468 414 I HA 0.414 4.566 4.170 -0.031 0.000 0.285 414 I C -0.036 175.936 176.117 -0.241 0.000 1.039 414 I CA -0.916 60.222 61.300 -0.270 0.000 1.074 414 I CB 2.248 39.971 38.000 -0.462 0.000 1.228 414 I HN 0.868 nan 8.210 nan 0.000 0.436 415 G N 5.309 113.795 108.800 -0.522 0.000 2.377 415 G HA2 0.682 4.623 3.960 -0.031 0.000 0.299 415 G HA3 0.682 4.623 3.960 -0.031 0.000 0.299 415 G C -1.238 173.118 174.900 -0.906 0.000 1.150 415 G CA -0.190 44.338 45.100 -0.954 0.000 0.847 415 G HN 0.352 nan 8.290 nan 0.000 0.501 416 F N 0.665 120.304 119.950 -0.519 0.000 2.507 416 F HA 0.695 5.202 4.527 -0.032 0.000 0.325 416 F C 0.439 176.067 175.800 -0.286 0.000 1.116 416 F CA -0.450 57.342 58.000 -0.347 0.000 0.930 416 F CB 2.709 41.555 39.000 -0.257 0.000 1.146 416 F HN 0.697 nan 8.300 nan 0.000 0.447 417 A N 1.844 124.668 122.820 0.006 0.000 2.539 417 A HA 0.741 5.042 4.320 -0.031 0.000 0.296 417 A C -1.313 176.445 177.584 0.290 0.000 1.073 417 A CA -0.836 51.249 52.037 0.080 0.000 0.700 417 A CB 1.149 20.046 19.000 -0.172 0.000 1.296 417 A HN 0.452 nan 8.150 nan 0.000 0.405 418 V N 1.650 121.725 119.914 0.268 0.000 2.617 418 V HA 0.215 4.316 4.120 -0.031 0.000 0.304 418 V C 1.146 177.330 176.094 0.150 0.000 1.040 418 V CA 0.515 62.908 62.300 0.155 0.000 1.149 418 V CB 1.113 32.948 31.823 0.019 0.000 0.914 418 V HN 0.902 nan 8.190 nan 0.000 0.487 419 S N 3.811 119.544 115.700 0.055 0.000 2.562 419 S HA 0.475 4.926 4.470 -0.031 0.000 0.275 419 S C 1.136 175.820 174.600 0.140 0.000 1.281 419 S CA -0.170 58.102 58.200 0.120 0.000 1.045 419 S CB 1.381 64.639 63.200 0.097 0.000 0.962 419 S HN 0.992 nan 8.310 nan 0.000 0.503 420 A N 2.762 125.629 122.820 0.080 0.000 2.239 420 A HA 0.050 4.351 4.320 -0.031 0.000 0.209 420 A C 1.686 179.304 177.584 0.058 0.000 1.171 420 A CA 0.923 52.994 52.037 0.057 0.000 0.768 420 A CB -1.204 17.789 19.000 -0.012 0.000 0.790 420 A HN 1.164 nan 8.150 nan 0.000 0.478 421 c N -1.631 117.014 118.600 0.075 0.000 3.642 421 c HA 0.312 4.864 4.570 -0.031 0.000 0.305 421 c C 0.861 174.971 174.090 0.033 0.000 1.492 421 c CA -0.030 56.321 56.329 0.037 0.000 1.809 421 c CB -1.466 41.058 42.510 0.023 0.000 2.639 421 c HN 0.693 nan 8.230 nan 0.000 0.672 422 H N 1.474 120.519 119.070 -0.041 0.000 2.897 422 H HA 0.426 4.963 4.556 -0.032 0.000 0.347 422 H C -0.718 174.631 175.328 0.034 0.000 1.068 422 H CA 0.386 56.388 56.048 -0.078 0.000 1.426 422 H CB 0.662 30.293 29.762 -0.218 0.000 1.410 422 H HN 0.208 nan 8.280 nan 0.000 0.597 423 V N 6.776 126.630 119.914 -0.099 0.000 2.461 423 V HA 0.214 4.315 4.120 -0.031 0.000 0.275 423 V C 0.415 176.444 176.094 -0.108 0.000 1.047 423 V CA -0.038 62.185 62.300 -0.128 0.000 0.955 423 V CB 0.213 31.965 31.823 -0.118 0.000 0.988 423 V HN 1.059 nan 8.190 nan 0.000 0.471 424 H N 2.315 121.159 119.070 -0.376 0.000 3.003 424 H HA 0.511 5.047 4.556 -0.034 0.000 0.327 424 H C -1.310 173.864 175.328 -0.256 0.000 1.353 424 H CA -1.124 54.740 56.048 -0.307 0.000 1.142 424 H CB 1.472 31.108 29.762 -0.210 0.000 1.864 424 H HN 0.623 nan 8.280 nan 0.000 0.529 425 D N -0.224 120.028 120.400 -0.246 0.000 2.567 425 D HA 0.146 4.767 4.640 -0.031 0.000 0.275 425 D C 0.612 176.800 176.300 -0.187 0.000 1.195 425 D CA -0.640 53.221 54.000 -0.231 0.000 1.087 425 D CB 0.933 41.675 40.800 -0.097 0.000 1.165 425 D HN 0.479 nan 8.370 nan 0.000 0.609 426 E N -1.356 118.729 120.200 -0.192 0.000 2.437 426 E HA 0.137 4.468 4.350 -0.031 0.000 0.189 426 E C 0.002 176.345 176.600 -0.430 0.000 1.054 426 E CA -0.027 56.187 56.400 -0.309 0.000 0.874 426 E CB 0.017 29.471 29.700 -0.409 0.000 1.011 426 E HN 0.400 nan 8.360 nan 0.000 0.474 427 F N -0.650 119.316 119.950 0.026 0.000 2.819 427 F HA 0.270 4.778 4.527 -0.031 0.000 0.325 427 F C 0.726 176.563 175.800 0.061 0.000 1.041 427 F CA 0.034 58.060 58.000 0.044 0.000 1.184 427 F CB 0.752 39.778 39.000 0.043 0.000 1.019 427 F HN -0.239 nan 8.300 nan 0.000 0.590 428 R N -1.194 119.444 120.500 0.231 0.000 2.855 428 R HA 0.708 5.029 4.340 -0.031 0.000 0.266 428 R C -0.934 175.485 176.300 0.198 0.000 1.034 428 R CA -0.739 55.470 56.100 0.181 0.000 0.944 428 R CB 2.070 32.461 30.300 0.152 0.000 1.219 428 R HN -0.147 nan 8.270 nan 0.000 0.474 429 T N -0.557 114.087 114.554 0.151 0.000 3.047 429 T HA 0.554 4.885 4.350 -0.031 0.000 0.340 429 T C -1.272 173.440 174.700 0.021 0.000 1.421 429 T CA -0.442 61.731 62.100 0.121 0.000 1.090 429 T CB 1.243 70.154 68.868 0.071 0.000 1.292 429 T HN 0.733 nan 8.240 nan 0.000 0.480 430 A N 2.406 125.184 122.820 -0.071 0.000 2.507 430 A HA 0.691 4.993 4.320 -0.031 0.000 0.235 430 A C 0.623 178.106 177.584 -0.169 0.000 1.070 430 A CA 0.348 52.254 52.037 -0.218 0.000 0.768 430 A CB -0.415 18.234 19.000 -0.584 0.000 1.011 430 A HN 1.775 nan 8.150 nan 0.000 0.502 431 A N 0.913 123.771 122.820 0.063 0.000 2.574 431 A HA 0.619 4.920 4.320 -0.031 0.000 0.297 431 A C -1.156 176.507 177.584 0.132 0.000 1.062 431 A CA -0.406 51.680 52.037 0.082 0.000 0.686 431 A CB 1.473 20.494 19.000 0.035 0.000 1.285 431 A HN 1.378 nan 8.150 nan 0.000 0.403 432 V N 1.985 121.952 119.914 0.089 0.000 2.376 432 V HA 0.542 4.644 4.120 -0.031 0.000 0.287 432 V C -0.536 175.539 176.094 -0.033 0.000 1.015 432 V CA -0.248 62.058 62.300 0.010 0.000 0.834 432 V CB 1.012 32.878 31.823 0.072 0.000 1.001 432 V HN 0.922 nan 8.190 nan 0.000 0.428 433 E N 2.855 122.977 120.200 -0.130 0.000 2.292 433 E HA 0.817 5.148 4.350 -0.031 0.000 0.272 433 E C -0.058 176.340 176.600 -0.338 0.000 0.881 433 E CA -0.655 55.657 56.400 -0.147 0.000 0.754 433 E CB 2.815 32.539 29.700 0.039 0.000 1.201 433 E HN 0.853 nan 8.360 nan 0.000 0.425 434 G N 2.031 110.426 108.800 -0.674 0.000 2.495 434 G HA2 0.507 4.448 3.960 -0.031 0.000 0.294 434 G HA3 0.507 4.448 3.960 -0.031 0.000 0.294 434 G C -2.989 171.579 174.900 -0.553 0.000 1.397 434 G CA -0.835 43.679 45.100 -0.976 0.000 0.790 434 G HN 0.347 nan 8.290 nan 0.000 0.486 435 P HA 0.739 nan 4.420 nan 0.000 0.280 435 P C -1.525 175.479 177.300 -0.494 0.000 1.272 435 P CA -0.569 62.335 63.100 -0.327 0.000 0.819 435 P CB 1.387 33.141 31.700 0.090 0.000 1.122 436 F N -0.948 119.003 119.950 0.001 0.000 2.529 436 F HA 0.296 4.803 4.527 -0.032 0.000 0.320 436 F C 0.041 175.858 175.800 0.028 0.000 1.118 436 F CA -1.002 57.018 58.000 0.033 0.000 0.915 436 F CB 2.077 41.130 39.000 0.088 0.000 1.161 436 F HN -0.083 nan 8.300 nan 0.000 0.445 437 V N 1.731 121.747 119.914 0.170 0.000 2.406 437 V HA 0.236 4.337 4.120 -0.031 0.000 0.272 437 V C 0.436 176.572 176.094 0.070 0.000 1.043 437 V CA -0.566 61.796 62.300 0.103 0.000 0.915 437 V CB 1.215 33.080 31.823 0.069 0.000 0.988 437 V HN 0.856 nan 8.190 nan 0.000 0.466 438 T N 3.484 118.069 114.554 0.052 0.000 3.273 438 T HA 0.550 4.882 4.350 -0.031 0.000 0.242 438 T C -0.259 174.451 174.700 0.016 0.000 1.228 438 T CA -0.410 61.698 62.100 0.013 0.000 1.173 438 T CB -0.392 68.480 68.868 0.006 0.000 1.134 438 T HN 0.731 nan 8.240 nan 0.000 0.635 444 c N 1.682 120.298 118.600 0.027 0.000 2.634 444 c HA 0.532 5.084 4.570 -0.031 0.000 0.268 444 c C 1.611 175.732 174.090 0.051 0.000 1.322 444 c CA 0.612 56.961 56.329 0.033 0.000 1.737 444 c CB -0.492 42.049 42.510 0.051 0.000 1.976 444 c HN 0.479 nan 8.230 nan 0.000 0.547 445 G N -1.228 107.606 108.800 0.057 0.000 2.562 445 G HA2 0.485 4.427 3.960 -0.031 0.000 0.275 445 G HA3 0.485 4.427 3.960 -0.031 0.000 0.275 445 G C -0.048 174.897 174.900 0.074 0.000 1.196 445 G CA 0.445 45.589 45.100 0.074 0.000 0.908 445 G HN 0.526 nan 8.290 nan 0.000 0.524 446 Y N 0.000 120.357 120.300 0.094 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 38.528 38.460 0.114 0.000 1.050 446 Y HN 0.000 nan 8.280 nan 0.000 0.758