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 3ixj_1_A DATA FIRST_RESID 46 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA XXXXXXXXXX XSVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEXXXXSQD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYN 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 46 S HA 0.000 nan 4.470 nan 0.000 0.327 46 S C 0.000 174.675 174.600 0.126 0.000 1.055 46 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 46 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 47 F N 2.345 122.336 119.950 0.069 0.000 2.325 47 F HA -0.004 4.552 4.527 0.048 0.000 0.299 47 F C 2.607 178.450 175.800 0.070 0.000 1.090 47 F CA 1.424 59.472 58.000 0.079 0.000 1.392 47 F CB -1.208 37.844 39.000 0.087 0.000 1.053 47 F HN 0.556 nan 8.300 nan 0.000 0.521 48 V N -1.309 118.741 119.914 0.227 0.000 2.490 48 V HA -0.228 3.921 4.120 0.048 0.000 0.250 48 V C 1.744 177.913 176.094 0.125 0.000 1.061 48 V CA 1.823 64.208 62.300 0.142 0.000 1.064 48 V CB -1.165 30.712 31.823 0.090 0.000 0.670 48 V HN 0.302 nan 8.190 nan 0.000 0.461 49 E N 0.259 120.543 120.200 0.140 0.000 2.265 49 E HA -0.077 4.302 4.350 0.048 0.000 0.196 49 E C 2.037 178.737 176.600 0.167 0.000 0.996 49 E CA 1.517 58.005 56.400 0.147 0.000 0.832 49 E CB -0.243 29.546 29.700 0.148 0.000 0.756 49 E HN 0.619 nan 8.360 nan 0.000 0.491 50 M N 0.385 120.089 119.600 0.174 0.000 2.465 50 M HA 0.069 4.579 4.480 0.048 0.000 0.249 50 M C 0.184 176.548 176.300 0.106 0.000 1.130 50 M CA 0.025 55.419 55.300 0.157 0.000 1.067 50 M CB 0.922 33.629 32.600 0.178 0.000 1.394 50 M HN -0.162 nan 8.290 nan 0.000 0.483 51 V N 2.560 122.530 119.914 0.094 0.000 2.572 51 V HA -0.025 4.124 4.120 0.048 0.000 0.291 51 V C 0.293 176.403 176.094 0.027 0.000 1.039 51 V CA 0.316 62.653 62.300 0.062 0.000 1.055 51 V CB 0.446 32.303 31.823 0.058 0.000 0.969 51 V HN 0.497 nan 8.190 nan 0.000 0.482 52 D N 2.778 123.190 120.400 0.020 0.000 3.017 52 D HA -0.159 4.510 4.640 0.048 0.000 0.220 52 D C 1.008 177.288 176.300 -0.034 0.000 1.141 52 D CA 1.170 55.166 54.000 -0.007 0.000 0.848 52 D CB -0.959 39.829 40.800 -0.020 0.000 1.102 52 D HN 0.928 nan 8.370 nan 0.000 0.427 53 N N 0.283 118.980 118.700 -0.005 0.000 2.398 53 N HA -0.044 4.725 4.740 0.048 0.000 0.188 53 N C 0.509 176.025 175.510 0.009 0.000 1.122 53 N CA 0.216 53.269 53.050 0.004 0.000 0.866 53 N CB 0.100 38.640 38.487 0.088 0.000 0.970 53 N HN 0.341 nan 8.380 nan 0.000 0.462 54 L N 0.388 121.603 121.223 -0.013 0.000 2.322 54 L HA 0.520 4.889 4.340 0.048 0.000 0.279 54 L C 0.424 177.208 176.870 -0.143 0.000 1.036 54 L CA -0.766 54.043 54.840 -0.052 0.000 0.807 54 L CB 1.467 43.544 42.059 0.030 0.000 1.226 54 L HN -0.071 nan 8.230 nan 0.000 0.433 55 R N 0.639 120.882 120.500 -0.428 0.000 2.922 55 R HA 0.923 5.292 4.340 0.048 0.000 0.256 55 R C -0.645 175.155 176.300 -0.833 0.000 1.138 55 R CA -0.823 54.941 56.100 -0.559 0.000 0.995 55 R CB 2.227 32.212 30.300 -0.526 0.000 1.226 55 R HN 0.803 nan 8.270 nan 0.000 0.481 56 G N 0.557 109.057 108.800 -0.500 0.000 2.328 56 G HA2 0.218 4.208 3.960 0.048 0.000 0.299 56 G HA3 0.218 4.208 3.960 0.048 0.000 0.299 56 G C -1.890 172.954 174.900 -0.092 0.000 1.435 56 G CA -1.001 43.957 45.100 -0.237 0.000 0.865 56 G HN 0.230 nan 8.290 nan 0.000 0.601 57 K N 0.261 120.666 120.400 0.008 0.000 2.110 57 K HA 0.670 5.019 4.320 0.048 0.000 0.263 57 K C 0.611 177.166 176.600 -0.074 0.000 0.975 57 K CA -0.425 55.850 56.287 -0.021 0.000 0.895 57 K CB 1.702 34.213 32.500 0.018 0.000 1.060 57 K HN 0.520 nan 8.250 nan 0.000 0.448 58 S N 1.464 117.128 115.700 -0.061 0.000 2.555 58 S HA 0.242 4.741 4.470 0.048 0.000 0.293 58 S C 1.066 175.649 174.600 -0.029 0.000 1.248 58 S CA 1.157 59.326 58.200 -0.053 0.000 1.096 58 S CB -0.820 62.369 63.200 -0.019 0.000 0.881 58 S HN 0.829 nan 8.310 nan 0.000 0.498 59 G N 4.189 112.973 108.800 -0.027 0.000 2.159 59 G HA2 -0.234 3.755 3.960 0.048 0.000 0.256 59 G HA3 -0.234 3.755 3.960 0.048 0.000 0.256 59 G C 0.430 175.343 174.900 0.021 0.000 0.977 59 G CA 0.652 45.758 45.100 0.009 0.000 0.652 59 G HN 0.714 nan 8.290 nan 0.000 0.531 60 Q N -0.684 119.126 119.800 0.017 0.000 2.214 60 Q HA 0.468 4.837 4.340 0.048 0.000 0.229 60 Q C 0.928 177.080 176.000 0.252 0.000 0.835 60 Q CA 0.375 56.241 55.803 0.106 0.000 0.953 60 Q CB 1.754 30.535 28.738 0.072 0.000 1.131 60 Q HN 1.612 nan 8.270 nan 0.000 0.501 61 G N 0.672 109.513 108.800 0.068 0.000 2.528 61 G HA2 -0.128 3.861 3.960 0.048 0.000 0.681 61 G HA3 -0.128 3.861 3.960 0.048 0.000 0.681 61 G C -1.573 173.263 174.900 -0.106 0.000 1.340 61 G CA -1.059 44.057 45.100 0.026 0.000 0.855 61 G HN 0.086 nan 8.290 nan 0.000 0.649 62 Y N 0.922 121.190 120.300 -0.055 0.000 2.350 62 Y HA 0.598 5.176 4.550 0.047 0.000 0.340 62 Y C 0.813 176.655 175.900 -0.096 0.000 1.006 62 Y CA -0.137 57.899 58.100 -0.107 0.000 1.166 62 Y CB 1.064 39.462 38.460 -0.104 0.000 1.168 62 Y HN 0.700 nan 8.280 nan 0.000 0.502 63 Y N 0.726 121.064 120.300 0.063 0.000 2.485 63 Y HA 0.801 5.381 4.550 0.050 0.000 0.345 63 Y C -1.416 174.518 175.900 0.056 0.000 0.998 63 Y CA -1.678 56.437 58.100 0.025 0.000 1.059 63 Y CB 0.984 39.500 38.460 0.094 0.000 1.234 63 Y HN 0.362 nan 8.280 nan 0.000 0.461 64 V N 2.554 122.596 119.914 0.213 0.000 2.667 64 V HA 0.331 4.480 4.120 0.048 0.000 0.308 64 V C -0.498 175.723 176.094 0.211 0.000 1.048 64 V CA -0.824 61.569 62.300 0.155 0.000 0.928 64 V CB 1.679 33.529 31.823 0.045 0.000 1.004 64 V HN 0.987 nan 8.190 nan 0.000 0.444 65 E N 5.373 125.695 120.200 0.204 0.000 2.316 65 E HA 0.434 4.813 4.350 0.048 0.000 0.275 65 E C -0.838 175.803 176.600 0.068 0.000 1.029 65 E CA -0.133 56.364 56.400 0.163 0.000 0.871 65 E CB 0.752 30.572 29.700 0.199 0.000 1.022 65 E HN 0.656 nan 8.360 nan 0.000 0.418 66 M N 2.042 121.665 119.600 0.038 0.000 2.593 66 M HA 0.309 4.818 4.480 0.048 0.000 0.290 66 M C -0.737 175.564 176.300 0.002 0.000 1.244 66 M CA -0.942 54.347 55.300 -0.018 0.000 0.857 66 M CB 2.517 35.067 32.600 -0.082 0.000 1.738 66 M HN 0.500 nan 8.290 nan 0.000 0.461 67 T N -0.305 114.244 114.554 -0.008 0.000 2.841 67 T HA 0.782 5.161 4.350 0.048 0.000 0.283 67 T C -0.642 174.066 174.700 0.012 0.000 1.000 67 T CA -0.812 61.292 62.100 0.006 0.000 0.977 67 T CB 1.347 70.219 68.868 0.007 0.000 0.979 67 T HN 0.624 nan 8.240 nan 0.000 0.446 68 V N -0.296 119.615 119.914 -0.006 0.000 2.540 68 V HA 0.984 5.133 4.120 0.048 0.000 0.302 68 V C 0.588 176.713 176.094 0.050 0.000 1.035 68 V CA 0.156 62.430 62.300 -0.043 0.000 0.873 68 V CB 0.371 31.995 31.823 -0.332 0.000 0.992 68 V HN 1.887 nan 8.190 nan 0.000 0.428 69 G N 3.364 112.232 108.800 0.113 0.000 2.757 69 G HA2 0.091 4.080 3.960 0.048 0.000 0.638 69 G HA3 0.091 4.080 3.960 0.048 0.000 0.638 69 G C -0.424 174.549 174.900 0.123 0.000 1.344 69 G CA -0.316 44.896 45.100 0.185 0.000 0.855 69 G HN 1.612 nan 8.290 nan 0.000 0.537 70 S N 2.399 118.171 115.700 0.119 0.000 2.707 70 S HA 0.713 5.212 4.470 0.048 0.000 0.303 70 S C -2.231 172.410 174.600 0.068 0.000 1.132 70 S CA -0.625 57.623 58.200 0.080 0.000 1.046 70 S CB 2.623 65.865 63.200 0.070 0.000 1.004 70 S HN 0.783 nan 8.310 nan 0.000 0.483 71 P HA 0.250 nan 4.420 nan 0.000 0.272 71 P C -2.800 174.530 177.300 0.049 0.000 1.230 71 P CA -1.553 61.572 63.100 0.041 0.000 0.788 71 P CB -0.705 31.011 31.700 0.027 0.000 0.949 72 P HA 0.033 nan 4.420 nan 0.000 0.263 72 P C -0.587 176.735 177.300 0.037 0.000 1.195 72 P CA 0.621 63.745 63.100 0.040 0.000 0.762 72 P CB 0.339 32.053 31.700 0.023 0.000 0.799 73 Q N 1.535 121.364 119.800 0.049 0.000 2.347 73 Q HA 0.281 4.650 4.340 0.048 0.000 0.262 73 Q C -0.185 175.829 176.000 0.024 0.000 0.980 73 Q CA -0.441 55.386 55.803 0.041 0.000 0.867 73 Q CB 1.131 29.922 28.738 0.088 0.000 1.242 73 Q HN 0.358 nan 8.270 nan 0.000 0.453 74 T N 3.932 118.494 114.554 0.014 0.000 2.814 74 T HA 0.431 4.810 4.350 0.048 0.000 0.297 74 T C -0.206 174.503 174.700 0.015 0.000 0.956 74 T CA -0.046 62.063 62.100 0.016 0.000 1.123 74 T CB 0.195 69.073 68.868 0.017 0.000 0.902 74 T HN 0.337 nan 8.240 nan 0.000 0.528 75 L N 3.469 124.708 121.223 0.026 0.000 2.434 75 L HA 0.451 4.820 4.340 0.048 0.000 0.260 75 L C -0.092 176.809 176.870 0.052 0.000 0.983 75 L CA -1.011 53.846 54.840 0.029 0.000 0.820 75 L CB 2.305 44.383 42.059 0.030 0.000 1.361 75 L HN 0.565 nan 8.230 nan 0.000 0.410 76 N N 2.663 121.376 118.700 0.023 0.000 2.434 76 N HA 0.521 5.291 4.740 0.048 0.000 0.272 76 N C -1.191 174.393 175.510 0.123 0.000 1.040 76 N CA -0.553 52.511 53.050 0.022 0.000 0.956 76 N CB 1.320 39.596 38.487 -0.353 0.000 1.108 76 N HN 0.243 nan 8.380 nan 0.000 0.481 77 I N 3.147 123.831 120.570 0.189 0.000 2.410 77 I HA 0.176 4.375 4.170 0.048 0.000 0.286 77 I C -0.247 175.913 176.117 0.071 0.000 1.009 77 I CA -0.813 60.582 61.300 0.158 0.000 1.111 77 I CB 1.276 39.361 38.000 0.142 0.000 1.262 77 I HN 0.436 nan 8.210 nan 0.000 0.443 78 L N 7.933 129.066 121.223 -0.150 0.000 2.534 78 L HA 0.097 4.466 4.340 0.048 0.000 0.271 78 L C -0.062 176.663 176.870 -0.241 0.000 1.178 78 L CA 0.470 55.039 54.840 -0.451 0.000 0.907 78 L CB 0.539 41.849 42.059 -1.248 0.000 1.164 78 L HN 0.338 nan 8.230 nan 0.000 0.482 79 V N 5.381 125.199 119.914 -0.160 0.000 2.439 79 V HA 0.183 4.332 4.120 0.048 0.000 0.271 79 V C -0.134 175.867 176.094 -0.155 0.000 1.040 79 V CA -0.102 62.111 62.300 -0.145 0.000 1.002 79 V CB 0.821 32.575 31.823 -0.114 0.000 1.000 79 V HN 0.817 nan 8.190 nan 0.000 0.477 80 D N 3.063 123.377 120.400 -0.144 0.000 2.473 80 D HA 0.262 4.931 4.640 0.048 0.000 0.253 80 D C 0.930 177.197 176.300 -0.055 0.000 1.233 80 D CA -0.165 53.780 54.000 -0.092 0.000 0.908 80 D CB 1.781 42.537 40.800 -0.073 0.000 1.170 80 D HN 0.568 nan 8.370 nan 0.000 0.558 81 T N -0.200 114.325 114.554 -0.047 0.000 3.129 81 T HA 0.164 4.543 4.350 0.048 0.000 0.251 81 T C 1.604 176.429 174.700 0.209 0.000 1.117 81 T CA 0.293 62.415 62.100 0.037 0.000 1.034 81 T CB 0.272 69.030 68.868 -0.184 0.000 0.968 81 T HN 0.303 nan 8.240 nan 0.000 0.526 82 G N 1.093 109.990 108.800 0.161 0.000 3.088 82 G HA2 0.406 4.395 3.960 0.048 0.000 0.212 82 G HA3 0.406 4.395 3.960 0.048 0.000 0.212 82 G C 0.373 175.409 174.900 0.227 0.000 1.173 82 G CA 0.164 45.402 45.100 0.229 0.000 0.779 82 G HN 0.781 nan 8.290 nan 0.000 0.540 83 S N -2.181 113.610 115.700 0.150 0.000 2.705 83 S HA 0.637 5.136 4.470 0.048 0.000 0.280 83 S C 0.016 174.654 174.600 0.063 0.000 1.174 83 S CA -0.140 58.134 58.200 0.124 0.000 0.823 83 S CB 1.734 65.128 63.200 0.323 0.000 1.162 83 S HN -0.064 nan 8.310 nan 0.000 0.487 84 S N 0.064 115.798 115.700 0.057 0.000 2.787 84 S HA 0.369 4.868 4.470 0.048 0.000 0.255 84 S C -0.565 174.113 174.600 0.130 0.000 1.051 84 S CA -0.418 57.815 58.200 0.056 0.000 1.124 84 S CB -0.290 62.914 63.200 0.007 0.000 1.104 84 S HN 0.693 nan 8.310 nan 0.000 0.623 85 N N 1.573 120.385 118.700 0.187 0.000 2.419 85 N HA 0.438 5.207 4.740 0.048 0.000 0.277 85 N C -1.268 174.445 175.510 0.338 0.000 1.006 85 N CA -0.400 52.808 53.050 0.264 0.000 0.923 85 N CB 0.720 39.388 38.487 0.301 0.000 1.140 85 N HN 0.137 nan 8.380 nan 0.000 0.488 86 F N 2.920 122.953 119.950 0.137 0.000 2.404 86 F HA 0.666 5.222 4.527 0.048 0.000 0.358 86 F C -0.389 175.430 175.800 0.031 0.000 1.120 86 F CA -1.258 56.779 58.000 0.062 0.000 1.144 86 F CB -0.153 38.870 39.000 0.038 0.000 1.133 86 F HN 0.484 nan 8.300 nan 0.000 0.495 87 A N 5.898 128.496 122.820 -0.370 0.000 2.449 87 A HA 0.796 5.145 4.320 0.048 0.000 0.302 87 A C -1.508 175.740 177.584 -0.561 0.000 1.048 87 A CA -0.341 51.340 52.037 -0.593 0.000 0.708 87 A CB 1.518 20.012 19.000 -0.843 0.000 1.274 87 A HN 1.177 nan 8.150 nan 0.000 0.410 88 V N -0.510 119.105 119.914 -0.498 0.000 2.876 88 V HA 0.908 5.057 4.120 0.048 0.000 0.312 88 V C 0.467 176.527 176.094 -0.056 0.000 1.085 88 V CA -0.321 61.851 62.300 -0.214 0.000 0.945 88 V CB 1.220 32.895 31.823 -0.246 0.000 1.017 88 V HN 1.756 nan 8.190 nan 0.000 0.428 89 G N 1.720 110.600 108.800 0.133 0.000 2.225 89 G HA2 0.473 4.462 3.960 0.048 0.000 0.245 89 G HA3 0.473 4.462 3.960 0.048 0.000 0.245 89 G C 0.576 175.544 174.900 0.113 0.000 1.249 89 G CA 0.302 45.467 45.100 0.108 0.000 0.919 89 G HN 1.942 nan 8.290 nan 0.000 0.486 90 A N 1.648 124.495 122.820 0.045 0.000 2.628 90 A HA 0.778 5.127 4.320 0.048 0.000 0.267 90 A C 0.787 178.272 177.584 -0.166 0.000 1.159 90 A CA 0.817 52.891 52.037 0.062 0.000 0.972 90 A CB 0.293 19.303 19.000 0.017 0.000 1.211 90 A HN 1.825 nan 8.150 nan 0.000 0.576 91 A N 0.237 122.809 122.820 -0.412 0.000 2.549 91 A HA 0.748 5.097 4.320 0.048 0.000 0.297 91 A C -3.248 173.859 177.584 -0.796 0.000 1.061 91 A CA -1.559 50.102 52.037 -0.628 0.000 0.690 91 A CB 0.644 19.490 19.000 -0.258 0.000 1.287 91 A HN 0.012 nan 8.150 nan 0.000 0.402 92 P HA 0.168 nan 4.420 nan 0.000 0.264 92 P C -0.798 176.374 177.300 -0.214 0.000 1.183 92 P CA 0.762 63.584 63.100 -0.463 0.000 0.763 92 P CB 0.138 31.679 31.700 -0.264 0.000 0.807 93 H N 4.306 123.222 119.070 -0.257 0.000 2.954 93 H HA 0.180 4.766 4.556 0.049 0.000 0.361 93 H C -1.977 173.202 175.328 -0.248 0.000 1.122 93 H CA -1.922 53.981 56.048 -0.241 0.000 1.217 93 H CB 2.304 31.913 29.762 -0.255 0.000 1.776 93 H HN 0.189 nan 8.280 nan 0.000 0.533 94 P HA -0.136 nan 4.420 nan 0.000 0.218 94 P C 0.985 178.254 177.300 -0.053 0.000 1.146 94 P CA 1.103 64.007 63.100 -0.328 0.000 0.813 94 P CB 0.080 31.454 31.700 -0.543 0.000 0.778 95 F N -1.180 118.806 119.950 0.059 0.000 2.776 95 F HA 0.219 4.776 4.527 0.049 0.000 0.300 95 F C 1.446 177.018 175.800 -0.381 0.000 1.116 95 F CA -0.692 57.242 58.000 -0.110 0.000 1.375 95 F CB -0.743 38.257 39.000 0.000 0.000 1.109 95 F HN -0.184 nan 8.300 nan 0.000 0.585 96 L N 0.163 121.265 121.223 -0.201 0.000 2.307 96 L HA 0.268 4.637 4.340 0.048 0.000 0.282 96 L C 1.276 177.952 176.870 -0.322 0.000 1.051 96 L CA -0.432 54.203 54.840 -0.342 0.000 0.804 96 L CB 1.233 43.090 42.059 -0.337 0.000 1.197 96 L HN 0.073 nan 8.230 nan 0.000 0.431 97 H N 2.798 121.831 119.070 -0.062 0.000 2.639 97 H HA 0.174 4.759 4.556 0.048 0.000 0.267 97 H C 0.130 175.436 175.328 -0.036 0.000 0.958 97 H CA 0.224 56.250 56.048 -0.037 0.000 1.221 97 H CB 0.718 30.446 29.762 -0.057 0.000 1.446 97 H HN 0.563 nan 8.280 nan 0.000 0.512 98 R N -0.298 120.229 120.500 0.045 0.000 2.764 98 R HA 0.446 4.815 4.340 0.048 0.000 0.270 98 R C -1.708 174.610 176.300 0.030 0.000 1.014 98 R CA -0.963 55.114 56.100 -0.037 0.000 0.904 98 R CB 1.903 32.162 30.300 -0.068 0.000 1.236 98 R HN -0.000 nan 8.270 nan 0.000 0.466 99 Y N -2.249 118.025 120.300 -0.042 0.000 2.638 99 Y HA 0.467 5.046 4.550 0.048 0.000 0.335 99 Y C -1.646 174.282 175.900 0.046 0.000 1.155 99 Y CA -1.708 56.374 58.100 -0.030 0.000 1.046 99 Y CB 0.666 39.086 38.460 -0.067 0.000 1.303 99 Y HN 0.593 nan 8.280 nan 0.000 0.460 100 Y N 2.715 123.071 120.300 0.092 0.000 2.496 100 Y HA 0.337 4.917 4.550 0.049 0.000 0.334 100 Y C -0.519 175.406 175.900 0.042 0.000 1.080 100 Y CA -0.694 57.409 58.100 0.005 0.000 1.355 100 Y CB 0.856 39.297 38.460 -0.031 0.000 1.193 100 Y HN 0.702 nan 8.280 nan 0.000 0.523 101 Q N 7.113 126.809 119.800 -0.174 0.000 2.466 101 Q HA 0.278 4.647 4.340 0.048 0.000 0.242 101 Q C 0.909 176.597 176.000 -0.521 0.000 1.046 101 Q CA -0.406 55.231 55.803 -0.276 0.000 0.841 101 Q CB 1.001 29.639 28.738 -0.167 0.000 1.193 101 Q HN 0.803 nan 8.270 nan 0.000 0.508 102 R N 1.108 121.114 120.500 -0.823 0.000 2.120 102 R HA -0.187 4.182 4.340 0.048 0.000 0.234 102 R C 2.143 178.152 176.300 -0.485 0.000 1.123 102 R CA 1.368 56.873 56.100 -0.990 0.000 0.975 102 R CB 0.121 29.600 30.300 -1.368 0.000 0.866 102 R HN 0.587 nan 8.270 nan 0.000 0.446 103 Q N 1.112 120.728 119.800 -0.306 0.000 2.364 103 Q HA -0.128 4.241 4.340 0.048 0.000 0.207 103 Q C 1.508 177.460 176.000 -0.080 0.000 0.970 103 Q CA 1.437 57.158 55.803 -0.137 0.000 0.888 103 Q CB -0.075 28.606 28.738 -0.096 0.000 0.951 103 Q HN 0.435 nan 8.270 nan 0.000 0.469 104 L N 0.933 122.097 121.223 -0.098 0.000 2.591 104 L HA 0.198 4.567 4.340 0.048 0.000 0.228 104 L C 0.985 177.856 176.870 0.002 0.000 1.133 104 L CA -0.057 54.757 54.840 -0.043 0.000 0.880 104 L CB 0.265 42.294 42.059 -0.050 0.000 1.033 104 L HN 0.025 nan 8.230 nan 0.000 0.450 105 S N -0.680 115.029 115.700 0.016 0.000 2.437 105 S HA 0.202 4.701 4.470 0.048 0.000 0.305 105 S C 1.111 175.784 174.600 0.121 0.000 1.109 105 S CA -0.490 57.770 58.200 0.099 0.000 1.099 105 S CB 1.440 64.754 63.200 0.190 0.000 1.004 105 S HN 0.270 nan 8.310 nan 0.000 0.475 106 S N 2.633 118.394 115.700 0.103 0.000 2.527 106 S HA -0.019 4.480 4.470 0.048 0.000 0.222 106 S C 1.254 175.915 174.600 0.101 0.000 0.985 106 S CA 0.716 58.969 58.200 0.089 0.000 0.921 106 S CB -0.447 62.789 63.200 0.060 0.000 0.772 106 S HN 0.844 nan 8.310 nan 0.000 0.529 107 T N -2.565 112.068 114.554 0.131 0.000 3.054 107 T HA 0.249 4.628 4.350 0.048 0.000 0.255 107 T C 0.157 174.947 174.700 0.150 0.000 1.035 107 T CA -0.591 61.579 62.100 0.115 0.000 0.941 107 T CB -0.668 68.260 68.868 0.101 0.000 1.026 107 T HN 0.365 nan 8.240 nan 0.000 0.533 108 Y N 3.588 123.943 120.300 0.092 0.000 2.632 108 Y HA 0.332 4.911 4.550 0.048 0.000 0.329 108 Y C 0.125 176.068 175.900 0.072 0.000 1.174 108 Y CA -0.863 57.301 58.100 0.106 0.000 1.469 108 Y CB 0.278 38.788 38.460 0.082 0.000 1.242 108 Y HN 0.076 nan 8.280 nan 0.000 0.540 109 R N 5.009 125.085 120.500 -0.707 0.000 2.439 109 R HA 0.168 4.537 4.340 0.048 0.000 0.310 109 R C -1.245 174.509 176.300 -0.911 0.000 0.955 109 R CA -1.076 54.634 56.100 -0.650 0.000 0.853 109 R CB 1.107 31.253 30.300 -0.256 0.000 1.171 109 R HN 0.643 nan 8.270 nan 0.000 0.449 110 D N 2.914 122.878 120.400 -0.725 0.000 2.390 110 D HA 0.028 4.697 4.640 0.048 0.000 0.249 110 D C 0.631 176.856 176.300 -0.124 0.000 1.144 110 D CA 0.098 53.923 54.000 -0.291 0.000 0.880 110 D CB 1.159 41.942 40.800 -0.027 0.000 1.182 110 D HN 0.481 nan 8.370 nan 0.000 0.451 111 L N 3.536 124.739 121.223 -0.032 0.000 2.585 111 L HA 0.189 4.558 4.340 0.048 0.000 0.226 111 L C 0.855 177.738 176.870 0.023 0.000 1.113 111 L CA -0.082 54.758 54.840 -0.001 0.000 0.876 111 L CB -0.014 42.061 42.059 0.027 0.000 1.072 111 L HN 0.477 nan 8.230 nan 0.000 0.468 112 R N 0.696 121.219 120.500 0.038 0.000 3.422 112 R HA -0.194 4.175 4.340 0.048 0.000 0.267 112 R C -0.124 176.203 176.300 0.045 0.000 1.074 112 R CA 0.555 56.680 56.100 0.042 0.000 0.718 112 R CB -1.835 28.481 30.300 0.026 0.000 1.157 112 R HN 0.236 nan 8.270 nan 0.000 0.440 113 K N -0.149 120.286 120.400 0.059 0.000 2.550 113 K HA 0.427 4.776 4.320 0.048 0.000 0.252 113 K C -0.071 176.575 176.600 0.077 0.000 0.943 113 K CA -0.058 56.264 56.287 0.059 0.000 0.806 113 K CB 1.820 34.352 32.500 0.053 0.000 1.289 113 K HN 0.177 nan 8.250 nan 0.000 0.435 114 G N 1.368 110.211 108.800 0.072 0.000 2.537 114 G HA2 0.536 4.525 3.960 0.048 0.000 0.273 114 G HA3 0.536 4.525 3.960 0.048 0.000 0.273 114 G C -1.215 173.744 174.900 0.099 0.000 1.189 114 G CA -0.444 44.709 45.100 0.089 0.000 0.881 114 G HN 0.432 nan 8.290 nan 0.000 0.535 115 V N 0.843 120.837 119.914 0.134 0.000 2.969 115 V HA 0.679 4.828 4.120 0.048 0.000 0.304 115 V C -1.996 174.168 176.094 0.117 0.000 1.192 115 V CA -0.960 61.409 62.300 0.115 0.000 0.962 115 V CB 1.905 33.812 31.823 0.140 0.000 1.045 115 V HN 0.912 nan 8.190 nan 0.000 0.428 116 Y N 5.227 125.421 120.300 -0.178 0.000 2.425 116 Y HA 0.826 5.405 4.550 0.049 0.000 0.344 116 Y C -1.440 174.077 175.900 -0.637 0.000 0.969 116 Y CA -0.703 57.170 58.100 -0.379 0.000 1.052 116 Y CB 2.312 40.633 38.460 -0.232 0.000 1.215 116 Y HN 0.462 nan 8.280 nan 0.000 0.451 117 V N 8.162 126.898 119.914 -1.964 0.000 2.443 117 V HA 0.458 4.607 4.120 0.048 0.000 0.293 117 V C -2.464 172.448 176.094 -1.969 0.000 1.021 117 V CA -1.823 59.361 62.300 -1.860 0.000 0.848 117 V CB 1.587 32.415 31.823 -1.659 0.000 0.998 117 V HN 0.672 nan 8.190 nan 0.000 0.424 118 P HA 0.524 nan 4.420 nan 0.000 0.288 118 P C -1.630 175.228 177.300 -0.737 0.000 1.267 118 P CA -0.312 62.304 63.100 -0.805 0.000 0.815 118 P CB 1.095 32.593 31.700 -0.336 0.000 0.989 119 Y N -0.886 119.343 120.300 -0.119 0.000 2.662 119 Y HA 0.326 4.905 4.550 0.049 0.000 0.335 119 Y C 2.186 178.095 175.900 0.014 0.000 1.066 119 Y CA -0.578 57.509 58.100 -0.021 0.000 1.116 119 Y CB 0.346 38.840 38.460 0.056 0.000 1.308 119 Y HN 0.153 nan 8.280 nan 0.000 0.502 120 T N -0.686 113.989 114.554 0.201 0.000 2.684 120 T HA -0.232 4.147 4.350 0.048 0.000 0.267 120 T C 1.612 176.382 174.700 0.118 0.000 1.036 120 T CA 2.115 64.281 62.100 0.110 0.000 1.148 120 T CB -0.119 68.787 68.868 0.063 0.000 0.863 120 T HN 0.651 nan 8.240 nan 0.000 0.436 121 Q N 0.169 120.057 119.800 0.147 0.000 2.204 121 Q HA 0.235 4.604 4.340 0.048 0.000 0.198 121 Q C 1.014 177.118 176.000 0.173 0.000 0.946 121 Q CA 0.805 56.684 55.803 0.126 0.000 0.859 121 Q CB 0.294 29.087 28.738 0.093 0.000 0.946 121 Q HN 0.520 nan 8.270 nan 0.000 0.474 122 G N -0.272 108.684 108.800 0.261 0.000 2.731 122 G HA2 0.498 4.487 3.960 0.048 0.000 0.309 122 G HA3 0.498 4.487 3.960 0.048 0.000 0.309 122 G C -1.816 173.308 174.900 0.373 0.000 1.273 122 G CA -0.550 44.734 45.100 0.306 0.000 0.798 122 G HN 0.182 nan 8.290 nan 0.000 0.509 123 K N -1.304 119.298 120.400 0.337 0.000 2.597 123 K HA 0.630 4.979 4.320 0.048 0.000 0.282 123 K C -1.514 175.150 176.600 0.107 0.000 0.975 123 K CA -1.082 55.287 56.287 0.136 0.000 0.867 123 K CB 2.073 34.717 32.500 0.241 0.000 1.465 123 K HN 1.035 nan 8.250 nan 0.000 0.417 124 W N 0.716 121.962 121.300 -0.090 0.000 3.118 124 W HA 0.544 5.233 4.660 0.048 0.000 0.328 124 W C -1.562 174.985 176.519 0.046 0.000 1.239 124 W CA -0.692 56.582 57.345 -0.119 0.000 1.176 124 W CB 1.091 30.261 29.460 -0.485 0.000 1.433 124 W HN 0.926 nan 8.180 nan 0.000 0.562 125 E N 1.225 121.729 120.200 0.507 0.000 2.369 125 E HA 0.849 5.229 4.350 0.048 0.000 0.270 125 E C -0.608 176.278 176.600 0.477 0.000 0.909 125 E CA -0.823 55.851 56.400 0.456 0.000 0.775 125 E CB 2.654 32.514 29.700 0.267 0.000 1.270 125 E HN 0.772 nan 8.360 nan 0.000 0.445 126 G N 0.831 109.873 108.800 0.403 0.000 2.578 126 G HA2 0.368 4.358 3.960 0.048 0.000 0.302 126 G HA3 0.368 4.358 3.960 0.048 0.000 0.302 126 G C -1.551 173.466 174.900 0.194 0.000 1.243 126 G CA -0.790 44.458 45.100 0.248 0.000 0.843 126 G HN 0.502 nan 8.290 nan 0.000 0.486 127 E N -0.045 120.242 120.200 0.145 0.000 2.224 127 E HA 0.484 4.863 4.350 0.048 0.000 0.265 127 E C -0.638 176.056 176.600 0.156 0.000 0.878 127 E CA -0.518 55.963 56.400 0.136 0.000 0.759 127 E CB 2.659 32.426 29.700 0.112 0.000 1.164 127 E HN 0.301 nan 8.360 nan 0.000 0.414 128 L N 2.271 123.584 121.223 0.150 0.000 2.397 128 L HA 0.593 4.962 4.340 0.048 0.000 0.271 128 L C 0.688 177.655 176.870 0.163 0.000 1.148 128 L CA 0.145 55.076 54.840 0.150 0.000 0.825 128 L CB 0.772 42.904 42.059 0.121 0.000 1.117 128 L HN 0.689 nan 8.230 nan 0.000 0.456 129 G N 0.477 109.386 108.800 0.181 0.000 2.600 129 G HA2 0.604 4.593 3.960 0.048 0.000 0.293 129 G HA3 0.604 4.593 3.960 0.048 0.000 0.293 129 G C -1.285 173.698 174.900 0.139 0.000 1.408 129 G CA -0.261 44.930 45.100 0.151 0.000 0.782 129 G HN 0.538 nan 8.290 nan 0.000 0.482 130 T N -1.701 112.887 114.554 0.058 0.000 2.893 130 T HA 0.769 5.148 4.350 0.048 0.000 0.291 130 T C -1.472 173.316 174.700 0.146 0.000 1.028 130 T CA -0.689 61.473 62.100 0.104 0.000 0.995 130 T CB 2.871 71.768 68.868 0.049 0.000 1.051 130 T HN 0.568 nan 8.240 nan 0.000 0.470 131 D N 0.374 120.887 120.400 0.188 0.000 2.639 131 D HA 0.359 5.028 4.640 0.048 0.000 0.271 131 D C -0.860 175.534 176.300 0.155 0.000 1.254 131 D CA -0.686 53.436 54.000 0.204 0.000 0.810 131 D CB 2.027 43.017 40.800 0.317 0.000 1.351 131 D HN 0.651 nan 8.370 nan 0.000 0.427 132 L N 1.076 122.379 121.223 0.133 0.000 2.367 132 L HA 0.454 4.823 4.340 0.048 0.000 0.275 132 L C -0.259 176.675 176.870 0.108 0.000 1.129 132 L CA -0.461 54.441 54.840 0.103 0.000 0.839 132 L CB 1.053 43.160 42.059 0.080 0.000 1.133 132 L HN 0.076 nan 8.230 nan 0.000 0.453 133 V N 2.082 122.066 119.914 0.116 0.000 2.709 133 V HA 0.592 4.741 4.120 0.048 0.000 0.308 133 V C -0.240 175.916 176.094 0.102 0.000 1.062 133 V CA -0.501 61.870 62.300 0.118 0.000 0.901 133 V CB 2.038 33.970 31.823 0.182 0.000 1.003 133 V HN 0.914 nan 8.190 nan 0.000 0.425 134 S N 3.964 119.692 115.700 0.048 0.000 2.627 134 S HA 0.831 5.330 4.470 0.048 0.000 0.283 134 S C -1.099 173.498 174.600 -0.005 0.000 1.127 134 S CA -0.832 57.391 58.200 0.038 0.000 0.863 134 S CB 2.100 65.312 63.200 0.020 0.000 1.121 134 S HN 0.505 nan 8.310 nan 0.000 0.479 135 I N 1.940 122.513 120.570 0.004 0.000 2.405 135 I HA 0.346 4.546 4.170 0.048 0.000 0.280 135 I C -2.015 174.077 176.117 -0.041 0.000 1.027 135 I CA -2.394 58.895 61.300 -0.018 0.000 1.161 135 I CB 1.882 39.888 38.000 0.010 0.000 1.300 135 I HN 0.453 nan 8.210 nan 0.000 0.463 136 P HA -0.192 nan 4.420 nan 0.000 0.216 136 P C 0.572 177.641 177.300 -0.385 0.000 1.157 136 P CA 1.608 64.540 63.100 -0.280 0.000 0.880 136 P CB 0.052 31.512 31.700 -0.401 0.000 0.791 137 H N -1.403 117.696 119.070 0.049 0.000 2.533 137 H HA 0.499 5.084 4.556 0.049 0.000 0.281 137 H C 1.023 176.392 175.328 0.068 0.000 1.238 137 H CA 0.025 56.107 56.048 0.057 0.000 1.024 137 H CB -0.116 29.679 29.762 0.055 0.000 1.604 137 H HN 0.114 nan 8.280 nan 0.000 0.531 138 G N 0.882 109.749 108.800 0.111 0.000 3.257 138 G HA2 0.382 4.372 3.960 0.048 0.000 0.205 138 G HA3 0.382 4.372 3.960 0.048 0.000 0.205 138 G C -2.613 172.353 174.900 0.110 0.000 1.234 138 G CA -1.415 43.756 45.100 0.117 0.000 0.918 138 G HN -0.030 nan 8.290 nan 0.000 0.602 139 P HA 0.174 nan 4.420 nan 0.000 0.271 139 P C -0.554 176.776 177.300 0.050 0.000 1.218 139 P CA -0.359 62.793 63.100 0.087 0.000 0.780 139 P CB 0.592 32.334 31.700 0.071 0.000 0.901 140 N N 2.185 120.909 118.700 0.040 0.000 3.103 140 N HA 0.209 4.978 4.740 0.048 0.000 0.305 140 N C -0.838 174.681 175.510 0.015 0.000 1.232 140 N CA -0.061 53.003 53.050 0.023 0.000 1.190 140 N CB -0.860 37.640 38.487 0.021 0.000 1.461 140 N HN 0.162 nan 8.380 nan 0.000 0.538 141 V N -1.740 118.180 119.914 0.010 0.000 3.147 141 V HA 0.693 4.842 4.120 0.048 0.000 0.306 141 V C -0.230 175.866 176.094 0.002 0.000 1.209 141 V CA -0.914 61.385 62.300 -0.002 0.000 1.023 141 V CB 1.802 33.611 31.823 -0.023 0.000 1.059 141 V HN 0.100 nan 8.190 nan 0.000 0.435 142 T N 2.381 116.933 114.554 -0.003 0.000 2.824 142 T HA 0.780 5.159 4.350 0.048 0.000 0.282 142 T C -0.376 174.318 174.700 -0.010 0.000 0.993 142 T CA -0.426 61.680 62.100 0.009 0.000 0.967 142 T CB 1.483 70.361 68.868 0.017 0.000 0.960 142 T HN 1.517 nan 8.240 nan 0.000 0.441 143 V N 1.063 120.976 119.914 -0.001 0.000 2.914 143 V HA 0.725 4.874 4.120 0.048 0.000 0.314 143 V C -0.308 175.797 176.094 0.018 0.000 1.084 143 V CA -1.569 60.709 62.300 -0.037 0.000 0.963 143 V CB 1.906 33.636 31.823 -0.155 0.000 1.025 143 V HN 0.845 nan 8.190 nan 0.000 0.432 144 R N 2.079 122.580 120.500 0.003 0.000 2.216 144 R HA 0.765 5.134 4.340 0.048 0.000 0.332 144 R C -0.279 176.049 176.300 0.046 0.000 1.056 144 R CA 0.396 56.520 56.100 0.040 0.000 0.901 144 R CB 0.738 31.053 30.300 0.025 0.000 1.039 144 R HN 1.246 nan 8.270 nan 0.000 0.456 145 A N 4.142 127.035 122.820 0.122 0.000 2.469 145 A HA 0.416 4.765 4.320 0.048 0.000 0.299 145 A C -1.085 176.632 177.584 0.222 0.000 1.098 145 A CA -1.087 51.052 52.037 0.170 0.000 0.737 145 A CB 1.312 20.493 19.000 0.302 0.000 1.312 145 A HN 0.784 nan 8.150 nan 0.000 0.414 146 N N 0.618 119.448 118.700 0.217 0.000 2.454 146 N HA 0.311 5.081 4.740 0.048 0.000 0.260 146 N C -0.820 174.862 175.510 0.287 0.000 1.218 146 N CA 0.776 53.954 53.050 0.213 0.000 0.904 146 N CB 0.416 39.009 38.487 0.177 0.000 1.065 146 N HN 0.518 nan 8.380 nan 0.000 0.462 147 I N 0.704 121.389 120.570 0.192 0.000 2.533 147 I HA 0.350 4.549 4.170 0.048 0.000 0.290 147 I C -0.196 175.941 176.117 0.033 0.000 1.056 147 I CA -1.109 60.210 61.300 0.030 0.000 1.057 147 I CB 1.977 39.935 38.000 -0.071 0.000 1.240 147 I HN 0.345 nan 8.210 nan 0.000 0.423 148 A N 4.839 127.614 122.820 -0.076 0.000 2.279 148 A HA 0.738 5.087 4.320 0.048 0.000 0.306 148 A C 0.328 177.811 177.584 -0.167 0.000 1.300 148 A CA -0.463 51.549 52.037 -0.041 0.000 0.925 148 A CB 0.397 19.423 19.000 0.044 0.000 1.152 148 A HN 0.825 nan 8.150 nan 0.000 0.544 149 A N 4.166 126.984 122.820 -0.004 0.000 2.457 149 A HA 0.478 4.827 4.320 0.048 0.000 0.298 149 A C 0.216 177.762 177.584 -0.063 0.000 1.288 149 A CA -0.242 51.799 52.037 0.007 0.000 0.956 149 A CB -0.651 18.385 19.000 0.061 0.000 1.135 149 A HN 0.770 nan 8.150 nan 0.000 0.535 150 I N 3.551 124.016 120.570 -0.174 0.000 2.581 150 I HA -0.002 4.197 4.170 0.048 0.000 0.285 150 I C 1.644 177.764 176.117 0.005 0.000 1.129 150 I CA 0.448 61.659 61.300 -0.150 0.000 1.397 150 I CB 0.726 38.552 38.000 -0.289 0.000 1.399 150 I HN 0.839 nan 8.210 nan 0.000 0.537 151 T N 1.687 116.277 114.554 0.061 0.000 3.034 151 T HA 0.163 4.542 4.350 0.048 0.000 0.248 151 T C 0.361 175.112 174.700 0.085 0.000 1.040 151 T CA -0.119 62.008 62.100 0.045 0.000 1.107 151 T CB 0.140 69.032 68.868 0.039 0.000 0.932 151 T HN 0.711 nan 8.240 nan 0.000 0.474 152 E N 0.834 121.121 120.200 0.145 0.000 2.412 152 E HA 0.619 4.998 4.350 0.048 0.000 0.279 152 E C -1.474 175.266 176.600 0.232 0.000 0.984 152 E CA -1.175 55.330 56.400 0.175 0.000 0.788 152 E CB 1.925 31.696 29.700 0.118 0.000 1.277 152 E HN 0.240 nan 8.360 nan 0.000 0.455 153 S N 0.552 116.400 115.700 0.247 0.000 2.570 153 S HA 0.565 5.064 4.470 0.048 0.000 0.270 153 S C -1.698 173.051 174.600 0.247 0.000 1.149 153 S CA -0.983 57.370 58.200 0.255 0.000 0.837 153 S CB 1.871 65.195 63.200 0.206 0.000 1.124 153 S HN 0.591 nan 8.310 nan 0.000 0.465 154 D N 0.427 120.972 120.400 0.242 0.000 2.542 154 D HA 0.423 5.092 4.640 0.048 0.000 0.252 154 D C -0.728 175.721 176.300 0.247 0.000 1.222 154 D CA -0.380 53.748 54.000 0.214 0.000 0.895 154 D CB 0.697 41.592 40.800 0.158 0.000 1.207 154 D HN 0.717 nan 8.370 nan 0.000 0.558 155 K N 2.078 122.630 120.400 0.253 0.000 3.069 155 K HA -0.258 4.091 4.320 0.048 0.000 0.267 155 K C 0.222 176.984 176.600 0.270 0.000 1.082 155 K CA 0.583 57.018 56.287 0.246 0.000 0.782 155 K CB -1.421 31.194 32.500 0.191 0.000 1.230 155 K HN 0.446 nan 8.250 nan 0.000 0.488 156 F N 0.449 120.451 119.950 0.087 0.000 2.289 156 F HA 0.235 4.792 4.527 0.049 0.000 0.280 156 F C 0.677 176.448 175.800 -0.048 0.000 1.045 156 F CA 0.172 58.162 58.000 -0.017 0.000 1.236 156 F CB 0.288 39.204 39.000 -0.140 0.000 1.116 156 F HN -0.083 nan 8.300 nan 0.000 0.550 157 F N 2.134 122.089 119.950 0.008 0.000 2.471 157 F HA 0.279 4.835 4.527 0.048 0.000 0.353 157 F C 0.148 175.840 175.800 -0.180 0.000 1.113 157 F CA -0.367 57.443 58.000 -0.317 0.000 1.262 157 F CB 0.015 38.828 39.000 -0.311 0.000 1.146 157 F HN -0.221 nan 8.300 nan 0.000 0.578 158 I N 2.596 122.961 120.570 -0.341 0.000 2.377 158 I HA 0.174 4.373 4.170 0.048 0.000 0.293 158 I C -0.084 175.696 176.117 -0.562 0.000 0.987 158 I CA -1.011 60.076 61.300 -0.355 0.000 1.185 158 I CB 1.368 39.224 38.000 -0.242 0.000 1.341 158 I HN 0.458 nan 8.210 nan 0.000 0.455 159 N N 4.487 122.630 118.700 -0.927 0.000 2.434 159 N HA 0.149 4.918 4.740 0.048 0.000 0.268 159 N C 0.888 176.131 175.510 -0.446 0.000 1.256 159 N CA 1.464 53.927 53.050 -0.980 0.000 0.914 159 N CB 0.590 38.299 38.487 -1.297 0.000 1.088 159 N HN 0.864 nan 8.380 nan 0.000 0.478 160 G N 1.901 110.530 108.800 -0.286 0.000 2.159 160 G HA2 -0.325 3.664 3.960 0.048 0.000 0.256 160 G HA3 -0.325 3.664 3.960 0.048 0.000 0.256 160 G C 0.996 175.811 174.900 -0.143 0.000 0.977 160 G CA 0.828 45.844 45.100 -0.140 0.000 0.652 160 G HN 0.860 nan 8.290 nan 0.000 0.531 161 S N -0.146 115.396 115.700 -0.263 0.000 2.453 161 S HA 0.032 4.531 4.470 0.048 0.000 0.231 161 S C 1.408 175.907 174.600 -0.168 0.000 1.005 161 S CA 1.328 59.386 58.200 -0.236 0.000 0.949 161 S CB -0.154 62.736 63.200 -0.516 0.000 0.774 161 S HN 1.588 nan 8.310 nan 0.000 0.510 162 N N 0.368 118.905 118.700 -0.271 0.000 2.948 162 N HA -0.118 4.651 4.740 0.048 0.000 0.239 162 N C -0.459 174.756 175.510 -0.493 0.000 0.954 162 N CA 1.465 54.354 53.050 -0.267 0.000 0.941 162 N CB -1.852 36.562 38.487 -0.122 0.000 1.101 162 N HN 0.888 nan 8.380 nan 0.000 0.579 163 W N -0.423 120.653 121.300 -0.374 0.000 2.627 163 W HA 0.706 5.395 4.660 0.048 0.000 0.339 163 W C 0.138 176.587 176.519 -0.117 0.000 1.058 163 W CA -0.633 56.514 57.345 -0.329 0.000 1.223 163 W CB 0.630 29.969 29.460 -0.202 0.000 1.389 163 W HN -0.068 nan 8.180 nan 0.000 0.541 164 E N 1.600 121.930 120.200 0.217 0.000 2.562 164 E HA 0.312 4.691 4.350 0.048 0.000 0.214 164 E C 0.695 177.534 176.600 0.397 0.000 0.979 164 E CA 0.100 56.564 56.400 0.106 0.000 1.002 164 E CB 1.464 31.153 29.700 -0.018 0.000 1.048 164 E HN 0.634 nan 8.360 nan 0.000 0.488 165 G N 0.034 109.146 108.800 0.520 0.000 2.749 165 G HA2 0.669 4.658 3.960 0.048 0.000 0.300 165 G HA3 0.669 4.658 3.960 0.048 0.000 0.300 165 G C -1.688 173.397 174.900 0.308 0.000 1.352 165 G CA -0.679 44.655 45.100 0.390 0.000 0.789 165 G HN 0.058 nan 8.290 nan 0.000 0.509 166 I N -0.298 120.386 120.570 0.191 0.000 2.569 166 I HA 0.572 4.771 4.170 0.048 0.000 0.290 166 I C -1.667 174.579 176.117 0.215 0.000 1.088 166 I CA -1.070 60.301 61.300 0.119 0.000 1.047 166 I CB 2.107 40.240 38.000 0.223 0.000 1.237 166 I HN 0.418 nan 8.210 nan 0.000 0.421 167 L N 8.017 129.306 121.223 0.111 0.000 2.283 167 L HA 0.640 5.009 4.340 0.048 0.000 0.281 167 L C 0.080 176.971 176.870 0.035 0.000 1.033 167 L CA -0.035 54.858 54.840 0.088 0.000 0.848 167 L CB 0.949 42.926 42.059 -0.136 0.000 1.226 167 L HN 0.627 nan 8.230 nan 0.000 0.429 168 G N 5.173 114.050 108.800 0.128 0.000 2.351 168 G HA2 0.399 4.388 3.960 0.048 0.000 0.287 168 G HA3 0.399 4.388 3.960 0.048 0.000 0.287 168 G C 0.392 175.310 174.900 0.030 0.000 1.159 168 G CA -0.373 44.786 45.100 0.097 0.000 0.929 168 G HN 0.736 nan 8.290 nan 0.000 0.435 169 L N 2.017 123.213 121.223 -0.046 0.000 2.640 169 L HA 0.278 4.647 4.340 0.048 0.000 0.230 169 L C 1.890 178.736 176.870 -0.040 0.000 1.123 169 L CA -0.106 54.654 54.840 -0.134 0.000 0.900 169 L CB 0.043 41.833 42.059 -0.448 0.000 1.146 169 L HN 0.584 nan 8.230 nan 0.000 0.484 170 A N -0.774 122.017 122.820 -0.048 0.000 2.251 170 A HA 0.365 4.714 4.320 0.048 0.000 0.278 170 A C -0.609 176.778 177.584 -0.328 0.000 1.206 170 A CA -0.102 51.741 52.037 -0.324 0.000 0.822 170 A CB 0.012 18.880 19.000 -0.221 0.000 1.187 170 A HN 0.092 nan 8.150 nan 0.000 0.504 171 Y N -1.606 118.576 120.300 -0.197 0.000 2.298 171 Y HA 0.401 4.980 4.550 0.048 0.000 0.329 171 Y C 1.705 177.581 175.900 -0.039 0.000 1.293 171 Y CA 0.322 58.374 58.100 -0.079 0.000 1.388 171 Y CB 0.717 39.135 38.460 -0.070 0.000 1.309 171 Y HN 0.668 nan 8.280 nan 0.000 0.544 172 A N 0.427 123.356 122.820 0.182 0.000 2.024 172 A HA -0.241 4.108 4.320 0.048 0.000 0.220 172 A C 1.997 179.625 177.584 0.073 0.000 1.164 172 A CA 1.938 54.037 52.037 0.103 0.000 0.643 172 A CB -0.806 18.252 19.000 0.097 0.000 0.806 172 A HN 0.953 nan 8.150 nan 0.000 0.451 173 E N 0.163 120.418 120.200 0.093 0.000 2.160 173 E HA -0.184 4.195 4.350 0.048 0.000 0.195 173 E C 1.483 178.112 176.600 0.048 0.000 0.991 173 E CA 1.541 57.985 56.400 0.073 0.000 0.810 173 E CB -0.253 29.509 29.700 0.103 0.000 0.742 173 E HN 0.842 nan 8.360 nan 0.000 0.466 174 I N -2.401 118.162 120.570 -0.011 0.000 3.941 174 I HA 0.401 4.600 4.170 0.048 0.000 0.335 174 I C 0.431 176.489 176.117 -0.099 0.000 1.402 174 I CA -0.613 60.618 61.300 -0.114 0.000 1.112 174 I CB 0.555 38.308 38.000 -0.412 0.000 1.043 174 I HN -0.095 nan 8.210 nan 0.000 0.395 175 A N 2.016 124.814 122.820 -0.036 0.000 2.388 175 A HA 0.592 4.941 4.320 0.048 0.000 0.257 175 A C 0.124 177.687 177.584 -0.035 0.000 1.095 175 A CA -0.345 51.682 52.037 -0.017 0.000 0.791 175 A CB 0.379 19.398 19.000 0.031 0.000 1.029 175 A HN 0.324 nan 8.150 nan 0.000 0.489 176 R N 2.099 122.565 120.500 -0.057 0.000 2.540 176 R HA 0.377 4.746 4.340 0.048 0.000 0.287 176 R C -2.285 174.006 176.300 -0.015 0.000 0.980 176 R CA -2.303 53.751 56.100 -0.076 0.000 0.966 176 R CB 0.568 30.750 30.300 -0.195 0.000 1.106 176 R HN 0.420 nan 8.270 nan 0.000 0.480 177 P HA -0.053 nan 4.420 nan 0.000 0.222 177 P C -0.489 176.807 177.300 -0.008 0.000 1.153 177 P CA 1.124 64.217 63.100 -0.012 0.000 0.798 177 P CB 0.380 32.087 31.700 0.012 0.000 0.796 178 D N -2.591 117.812 120.400 0.005 0.000 2.752 178 D HA 0.066 4.735 4.640 0.048 0.000 0.313 178 D C -0.256 176.055 176.300 0.017 0.000 1.225 178 D CA -0.627 53.377 54.000 0.008 0.000 0.976 178 D CB -0.496 40.311 40.800 0.012 0.000 1.443 178 D HN -0.211 nan 8.370 nan 0.000 0.515 179 D N -1.201 119.211 120.400 0.020 0.000 2.378 179 D HA -0.061 4.608 4.640 0.048 0.000 0.227 179 D C 1.180 177.500 176.300 0.034 0.000 1.012 179 D CA 0.750 54.768 54.000 0.030 0.000 0.905 179 D CB -0.325 40.493 40.800 0.029 0.000 0.895 179 D HN 0.253 nan 8.370 nan 0.000 0.532 180 S N -0.557 115.161 115.700 0.030 0.000 2.470 180 S HA -0.007 4.492 4.470 0.048 0.000 0.225 180 S C 0.866 175.490 174.600 0.040 0.000 1.006 180 S CA -0.530 57.688 58.200 0.031 0.000 0.934 180 S CB -0.472 62.743 63.200 0.025 0.000 0.778 180 S HN 0.226 nan 8.310 nan 0.000 0.517 181 L N 3.336 124.587 121.223 0.047 0.000 2.433 181 L HA 0.313 4.682 4.340 0.048 0.000 0.284 181 L C 0.255 177.169 176.870 0.073 0.000 1.120 181 L CA 0.016 54.894 54.840 0.063 0.000 0.879 181 L CB 0.037 42.140 42.059 0.073 0.000 1.232 181 L HN 0.283 nan 8.230 nan 0.000 0.454 182 E N 6.803 127.044 120.200 0.070 0.000 2.351 182 E HA 0.126 4.505 4.350 0.048 0.000 0.266 182 E C -2.158 174.500 176.600 0.097 0.000 1.031 182 E CA -1.580 54.861 56.400 0.069 0.000 0.911 182 E CB 0.622 30.349 29.700 0.044 0.000 0.986 182 E HN 0.418 nan 8.360 nan 0.000 0.446 183 P HA -0.051 nan 4.420 nan 0.000 0.269 183 P C 0.026 177.411 177.300 0.141 0.000 1.215 183 P CA -0.106 63.079 63.100 0.141 0.000 0.780 183 P CB 0.377 32.145 31.700 0.114 0.000 0.898 184 F N 2.021 121.995 119.950 0.039 0.000 2.087 184 F HA -0.256 4.300 4.527 0.048 0.000 0.299 184 F C 1.959 177.731 175.800 -0.047 0.000 1.100 184 F CA 1.614 59.583 58.000 -0.053 0.000 1.226 184 F CB -0.721 38.144 39.000 -0.224 0.000 0.983 184 F HN 0.217 nan 8.300 nan 0.000 0.479 185 F N 1.194 121.060 119.950 -0.140 0.000 2.234 185 F HA -0.141 4.415 4.527 0.049 0.000 0.299 185 F C 1.959 177.640 175.800 -0.200 0.000 1.087 185 F CA 1.999 59.864 58.000 -0.225 0.000 1.340 185 F CB -0.568 38.373 39.000 -0.098 0.000 1.031 185 F HN -0.000 nan 8.300 nan 0.000 0.500 186 D N -0.967 119.457 120.400 0.041 0.000 2.144 186 D HA -0.158 4.511 4.640 0.048 0.000 0.199 186 D C 2.354 178.576 176.300 -0.130 0.000 0.984 186 D CA 1.568 55.572 54.000 0.006 0.000 0.834 186 D CB -0.198 40.639 40.800 0.061 0.000 0.955 186 D HN 0.139 nan 8.370 nan 0.000 0.465 187 S N 0.118 115.693 115.700 -0.209 0.000 2.383 187 S HA -0.089 4.410 4.470 0.048 0.000 0.227 187 S C 1.760 176.131 174.600 -0.382 0.000 1.026 187 S CA 0.262 58.311 58.200 -0.252 0.000 0.981 187 S CB -0.206 62.855 63.200 -0.231 0.000 0.818 187 S HN 0.177 nan 8.310 nan 0.000 0.472 188 L N 1.842 122.687 121.223 -0.631 0.000 2.017 188 L HA -0.029 4.341 4.340 0.048 0.000 0.208 188 L C 2.175 178.770 176.870 -0.458 0.000 1.073 188 L CA 1.620 56.061 54.840 -0.665 0.000 0.745 188 L CB -0.630 40.834 42.059 -0.990 0.000 0.894 188 L HN 0.117 nan 8.230 nan 0.000 0.432 189 V N -0.342 119.314 119.914 -0.431 0.000 2.358 189 V HA -0.270 3.879 4.120 0.048 0.000 0.246 189 V C 2.633 178.621 176.094 -0.176 0.000 1.047 189 V CA 2.033 64.178 62.300 -0.258 0.000 1.035 189 V CB -0.610 31.128 31.823 -0.141 0.000 0.658 189 V HN 0.486 nan 8.190 nan 0.000 0.452 190 K N -0.355 119.948 120.400 -0.161 0.000 2.057 190 K HA -0.176 4.173 4.320 0.048 0.000 0.206 190 K C 2.176 178.685 176.600 -0.152 0.000 1.050 190 K CA 1.455 57.669 56.287 -0.122 0.000 0.935 190 K CB -0.023 32.424 32.500 -0.089 0.000 0.715 190 K HN 0.512 nan 8.250 nan 0.000 0.439 191 Q N -0.289 119.403 119.800 -0.180 0.000 2.398 191 Q HA -0.011 4.358 4.340 0.048 0.000 0.204 191 Q C 0.561 176.437 176.000 -0.208 0.000 0.932 191 Q CA 0.945 56.645 55.803 -0.171 0.000 0.916 191 Q CB 0.790 29.436 28.738 -0.152 0.000 1.024 191 Q HN 0.372 nan 8.270 nan 0.000 0.504 192 T N -4.016 110.393 114.554 -0.242 0.000 2.773 192 T HA 0.281 4.660 4.350 0.048 0.000 0.278 192 T C -0.054 174.450 174.700 -0.326 0.000 1.011 192 T CA -0.764 61.184 62.100 -0.252 0.000 1.014 192 T CB 0.880 69.654 68.868 -0.156 0.000 1.293 192 T HN 0.047 nan 8.240 nan 0.000 0.554 193 H N -1.047 117.996 119.070 -0.045 0.000 2.519 193 H HA 0.470 5.055 4.556 0.048 0.000 0.289 193 H C 0.118 175.438 175.328 -0.012 0.000 1.040 193 H CA -0.323 55.711 56.048 -0.023 0.000 1.165 193 H CB 0.077 29.832 29.762 -0.011 0.000 1.462 193 H HN 0.238 nan 8.280 nan 0.000 0.555 194 V N 3.529 123.458 119.914 0.026 0.000 2.493 194 V HA 0.007 4.156 4.120 0.048 0.000 0.292 194 V C -1.790 174.333 176.094 0.049 0.000 1.016 194 V CA -1.343 60.971 62.300 0.024 0.000 1.097 194 V CB 0.393 32.167 31.823 -0.083 0.000 0.947 194 V HN 0.224 nan 8.190 nan 0.000 0.479 195 P HA 0.029 nan 4.420 nan 0.000 0.267 195 P C -0.035 177.394 177.300 0.216 0.000 1.200 195 P CA -0.212 62.983 63.100 0.158 0.000 0.772 195 P CB 0.309 32.119 31.700 0.184 0.000 0.855 196 N N 2.662 121.498 118.700 0.226 0.000 2.971 196 N HA 0.206 4.975 4.740 0.048 0.000 0.294 196 N C -0.971 174.752 175.510 0.356 0.000 1.210 196 N CA 0.344 53.604 53.050 0.351 0.000 1.157 196 N CB -1.172 37.469 38.487 0.256 0.000 1.450 196 N HN 0.331 nan 8.380 nan 0.000 0.527 197 L N 1.917 123.404 121.223 0.439 0.000 2.672 197 L HA 0.559 4.928 4.340 0.048 0.000 0.256 197 L C -1.864 175.198 176.870 0.320 0.000 0.946 197 L CA -0.929 54.042 54.840 0.218 0.000 0.889 197 L CB 1.067 43.202 42.059 0.126 0.000 1.441 197 L HN 0.180 nan 8.230 nan 0.000 0.418 198 F N 1.165 121.085 119.950 -0.049 0.000 2.619 198 F HA 0.865 5.421 4.527 0.048 0.000 0.308 198 F C -1.093 174.631 175.800 -0.127 0.000 1.097 198 F CA -0.587 57.364 58.000 -0.082 0.000 0.953 198 F CB 1.663 40.556 39.000 -0.178 0.000 1.287 198 F HN 0.390 nan 8.300 nan 0.000 0.446 199 S N 2.596 118.253 115.700 -0.072 0.000 2.536 199 S HA 0.862 5.361 4.470 0.048 0.000 0.298 199 S C -1.365 173.137 174.600 -0.162 0.000 1.083 199 S CA -0.837 57.177 58.200 -0.311 0.000 0.995 199 S CB 1.965 64.770 63.200 -0.658 0.000 1.058 199 S HN 0.838 nan 8.310 nan 0.000 0.488 200 L N 1.932 123.018 121.223 -0.230 0.000 2.349 200 L HA 0.527 4.896 4.340 0.048 0.000 0.278 200 L C -0.274 176.495 176.870 -0.168 0.000 0.996 200 L CA -0.329 54.443 54.840 -0.112 0.000 0.825 200 L CB 1.910 43.967 42.059 -0.003 0.000 1.243 200 L HN 0.761 nan 8.230 nan 0.000 0.412 201 Q N 5.122 124.897 119.800 -0.042 0.000 2.425 201 Q HA 0.458 4.827 4.340 0.048 0.000 0.254 201 Q C -1.522 174.434 176.000 -0.074 0.000 1.032 201 Q CA -0.574 55.255 55.803 0.044 0.000 0.798 201 Q CB 1.085 29.959 28.738 0.227 0.000 1.210 201 Q HN 0.619 nan 8.270 nan 0.000 0.491 202 L N 3.638 124.749 121.223 -0.187 0.000 2.260 202 L HA 0.436 4.805 4.340 0.048 0.000 0.289 202 L C -0.601 176.185 176.870 -0.139 0.000 1.057 202 L CA -0.811 53.779 54.840 -0.417 0.000 0.811 202 L CB 1.038 42.610 42.059 -0.811 0.000 1.184 202 L HN 0.644 nan 8.230 nan 0.000 0.429 203 c N 3.572 122.196 118.600 0.040 0.000 2.223 203 c HA 0.494 5.093 4.570 0.048 0.000 0.324 203 c C 1.422 175.629 174.090 0.195 0.000 1.196 203 c CA -0.703 55.687 56.329 0.102 0.000 1.628 203 c CB 0.027 42.588 42.510 0.086 0.000 2.229 203 c HN 1.047 nan 8.230 nan 0.000 0.486 204 G N 2.655 111.540 108.800 0.143 0.000 3.056 204 G HA2 0.529 4.518 3.960 0.048 0.000 0.175 204 G HA3 0.529 4.518 3.960 0.048 0.000 0.175 204 G C 0.573 175.512 174.900 0.066 0.000 1.894 204 G CA 0.815 45.996 45.100 0.134 0.000 0.910 204 G HN 1.690 nan 8.290 nan 0.000 0.462 218 V N 2.036 121.901 119.914 -0.082 0.000 2.716 218 V HA 0.829 4.978 4.120 0.048 0.000 0.304 218 V C 0.541 176.587 176.094 -0.079 0.000 1.053 218 V CA 0.787 63.021 62.300 -0.109 0.000 0.984 218 V CB 1.223 32.850 31.823 -0.327 0.000 1.021 218 V HN 0.696 nan 8.190 nan 0.000 0.467 219 G N 1.710 110.553 108.800 0.071 0.000 2.749 219 G HA2 0.843 4.832 3.960 0.048 0.000 0.300 219 G HA3 0.843 4.832 3.960 0.048 0.000 0.300 219 G C -0.438 174.576 174.900 0.189 0.000 1.352 219 G CA 0.022 45.173 45.100 0.086 0.000 0.789 219 G HN 1.435 nan 8.290 nan 0.000 0.509 220 G N -1.643 107.212 108.800 0.091 0.000 2.350 220 G HA2 0.534 4.523 3.960 0.048 0.000 0.276 220 G HA3 0.534 4.523 3.960 0.048 0.000 0.276 220 G C -1.182 173.740 174.900 0.037 0.000 1.313 220 G CA 0.329 45.464 45.100 0.059 0.000 0.903 220 G HN 1.473 nan 8.290 nan 0.000 0.490 221 S N -0.277 115.443 115.700 0.034 0.000 2.547 221 S HA 0.669 5.168 4.470 0.048 0.000 0.281 221 S C -0.444 174.178 174.600 0.038 0.000 1.118 221 S CA -0.466 57.763 58.200 0.049 0.000 0.947 221 S CB 1.711 64.960 63.200 0.081 0.000 1.053 221 S HN 0.816 nan 8.310 nan 0.000 0.482 222 M N 4.715 124.339 119.600 0.039 0.000 2.060 222 M HA 0.432 4.941 4.480 0.048 0.000 0.342 222 M C -1.526 174.813 176.300 0.066 0.000 1.031 222 M CA -0.693 54.632 55.300 0.042 0.000 0.981 222 M CB 0.025 32.632 32.600 0.012 0.000 1.376 222 M HN 0.464 nan 8.290 nan 0.000 0.397 223 I N 6.549 127.147 120.570 0.047 0.000 2.322 223 I HA 0.208 4.407 4.170 0.048 0.000 0.292 223 I C -0.122 176.024 176.117 0.048 0.000 1.060 223 I CA -0.190 61.098 61.300 -0.021 0.000 1.309 223 I CB -0.062 37.827 38.000 -0.186 0.000 1.415 223 I HN 0.680 nan 8.210 nan 0.000 0.492 224 I N 5.408 126.057 120.570 0.133 0.000 2.312 224 I HA 0.399 4.598 4.170 0.048 0.000 0.291 224 I C 1.127 177.405 176.117 0.268 0.000 1.031 224 I CA 0.074 61.532 61.300 0.262 0.000 1.293 224 I CB 1.073 39.217 38.000 0.241 0.000 1.403 224 I HN 0.852 nan 8.210 nan 0.000 0.484 225 G N 3.768 112.763 108.800 0.326 0.000 2.141 225 G HA2 0.008 3.997 3.960 0.048 0.000 0.231 225 G HA3 0.008 3.997 3.960 0.048 0.000 0.231 225 G C 0.179 175.250 174.900 0.285 0.000 0.984 225 G CA -0.273 45.013 45.100 0.311 0.000 0.660 225 G HN 1.223 nan 8.290 nan 0.000 0.525 226 G N -1.296 107.541 108.800 0.062 0.000 2.325 226 G HA2 0.568 4.557 3.960 0.048 0.000 0.295 226 G HA3 0.568 4.557 3.960 0.048 0.000 0.295 226 G C -1.572 173.142 174.900 -0.310 0.000 1.274 226 G CA -0.351 44.716 45.100 -0.055 0.000 0.857 226 G HN 0.816 nan 8.290 nan 0.000 0.499 227 I N 1.054 121.486 120.570 -0.231 0.000 2.418 227 I HA 0.324 4.524 4.170 0.048 0.000 0.287 227 I C -1.282 174.715 176.117 -0.200 0.000 1.008 227 I CA -0.620 60.594 61.300 -0.143 0.000 1.104 227 I CB 2.170 40.115 38.000 -0.091 0.000 1.264 227 I HN 0.339 nan 8.210 nan 0.000 0.438 228 D N 5.587 125.908 120.400 -0.131 0.000 2.412 228 D HA 0.173 4.842 4.640 0.048 0.000 0.224 228 D C 0.971 177.152 176.300 -0.198 0.000 1.093 228 D CA -0.151 53.807 54.000 -0.070 0.000 0.850 228 D CB 0.721 41.500 40.800 -0.036 0.000 1.046 228 D HN 0.502 nan 8.370 nan 0.000 0.507 229 H N 1.515 120.566 119.070 -0.031 0.000 2.524 229 H HA -0.070 4.514 4.556 0.047 0.000 0.282 229 H C 1.689 176.744 175.328 -0.456 0.000 1.016 229 H CA 0.888 56.775 56.048 -0.269 0.000 1.270 229 H CB 0.394 30.059 29.762 -0.162 0.000 1.394 229 H HN 0.370 nan 8.280 nan 0.000 0.568 230 S N 0.393 115.993 115.700 -0.166 0.000 2.562 230 S HA 0.043 4.543 4.470 0.048 0.000 0.221 230 S C 1.785 176.257 174.600 -0.214 0.000 0.975 230 S CA 0.006 58.105 58.200 -0.170 0.000 0.918 230 S CB -0.317 62.843 63.200 -0.067 0.000 0.772 230 S HN 0.275 nan 8.310 nan 0.000 0.531 231 L N 0.357 121.395 121.223 -0.308 0.000 2.567 231 L HA 0.339 4.708 4.340 0.048 0.000 0.225 231 L C 0.328 177.030 176.870 -0.281 0.000 1.119 231 L CA -0.161 54.498 54.840 -0.302 0.000 0.871 231 L CB -0.235 41.594 42.059 -0.383 0.000 1.036 231 L HN 0.586 nan 8.230 nan 0.000 0.459 232 Y N -2.162 117.890 120.300 -0.412 0.000 2.615 232 Y HA 0.658 5.236 4.550 0.047 0.000 0.341 232 Y C -0.302 175.506 175.900 -0.154 0.000 1.089 232 Y CA -1.435 56.505 58.100 -0.266 0.000 1.049 232 Y CB 0.965 39.258 38.460 -0.278 0.000 1.296 232 Y HN -0.091 nan 8.280 nan 0.000 0.470 233 T N -0.677 113.885 114.554 0.012 0.000 2.932 233 T HA 0.795 5.174 4.350 0.048 0.000 0.289 233 T C 0.441 175.220 174.700 0.131 0.000 1.039 233 T CA -0.189 61.887 62.100 -0.039 0.000 1.024 233 T CB 1.045 69.869 68.868 -0.074 0.000 1.090 233 T HN 2.243 nan 8.240 nan 0.000 0.496 234 G N 1.580 110.427 108.800 0.077 0.000 2.593 234 G HA2 0.035 4.024 3.960 0.048 0.000 0.237 234 G HA3 0.035 4.024 3.960 0.048 0.000 0.237 234 G C -0.070 174.954 174.900 0.206 0.000 1.312 234 G CA -0.179 45.000 45.100 0.132 0.000 0.896 234 G HN 2.045 nan 8.290 nan 0.000 0.574 235 S N -0.932 114.865 115.700 0.163 0.000 2.593 235 S HA 0.770 5.269 4.470 0.048 0.000 0.297 235 S C 0.022 174.555 174.600 -0.112 0.000 1.112 235 S CA -0.801 57.425 58.200 0.044 0.000 1.043 235 S CB 1.978 65.096 63.200 -0.137 0.000 1.054 235 S HN 0.927 nan 8.310 nan 0.000 0.516 236 L N 1.529 122.586 121.223 -0.277 0.000 2.367 236 L HA 0.347 4.716 4.340 0.048 0.000 0.275 236 L C -0.943 175.476 176.870 -0.753 0.000 1.129 236 L CA -0.260 54.266 54.840 -0.524 0.000 0.839 236 L CB 0.329 42.023 42.059 -0.609 0.000 1.133 236 L HN 0.719 nan 8.230 nan 0.000 0.453 237 W N 2.947 123.831 121.300 -0.693 0.000 2.532 237 W HA 0.427 5.115 4.660 0.046 0.000 0.321 237 W C -0.730 175.143 176.519 -1.078 0.000 1.037 237 W CA -0.281 56.498 57.345 -0.945 0.000 1.220 237 W CB 0.985 29.598 29.460 -1.412 0.000 1.361 237 W HN 0.218 nan 8.180 nan 0.000 0.468 238 Y N 1.755 121.853 120.300 -0.336 0.000 2.360 238 Y HA 0.512 5.092 4.550 0.050 0.000 0.337 238 Y C 0.606 176.662 175.900 0.261 0.000 1.039 238 Y CA -0.674 57.389 58.100 -0.062 0.000 1.109 238 Y CB 2.089 40.506 38.460 -0.072 0.000 1.201 238 Y HN 0.139 nan 8.280 nan 0.000 0.458 239 T N 5.055 119.921 114.554 0.519 0.000 2.829 239 T HA 0.487 4.866 4.350 0.048 0.000 0.280 239 T C -2.881 171.997 174.700 0.296 0.000 0.999 239 T CA -2.660 59.723 62.100 0.472 0.000 0.983 239 T CB 0.965 70.106 68.868 0.456 0.000 0.968 239 T HN 0.238 nan 8.240 nan 0.000 0.446 240 P HA 0.256 nan 4.420 nan 0.000 0.268 240 P C -0.423 176.987 177.300 0.183 0.000 1.205 240 P CA -0.192 63.014 63.100 0.175 0.000 0.771 240 P CB 0.208 31.992 31.700 0.140 0.000 0.858 241 I N 3.656 124.337 120.570 0.186 0.000 2.494 241 I HA 0.078 4.277 4.170 0.048 0.000 0.289 241 I C 2.034 178.250 176.117 0.166 0.000 1.106 241 I CA 0.094 61.527 61.300 0.221 0.000 1.369 241 I CB 0.236 38.403 38.000 0.277 0.000 1.410 241 I HN 0.445 nan 8.210 nan 0.000 0.523 242 R N 5.859 126.469 120.500 0.183 0.000 2.081 242 R HA -0.006 4.363 4.340 0.048 0.000 0.235 242 R C 0.815 177.180 176.300 0.109 0.000 1.131 242 R CA 1.292 57.480 56.100 0.146 0.000 0.960 242 R CB 0.275 30.679 30.300 0.174 0.000 0.856 242 R HN 0.612 nan 8.270 nan 0.000 0.436 243 R N 0.048 120.644 120.500 0.161 0.000 2.626 243 R HA 0.112 4.481 4.340 0.048 0.000 0.274 243 R C -1.519 174.855 176.300 0.123 0.000 1.031 243 R CA -0.454 55.688 56.100 0.069 0.000 0.898 243 R CB 1.646 31.918 30.300 -0.046 0.000 1.222 243 R HN 0.051 nan 8.270 nan 0.000 0.455 244 E N 4.913 125.021 120.200 -0.154 0.000 1.892 244 E HA 0.066 4.445 4.350 0.048 0.000 0.271 244 E C -0.220 176.270 176.600 -0.184 0.000 1.146 244 E CA -0.031 56.007 56.400 -0.604 0.000 1.096 244 E CB 0.236 29.322 29.700 -1.023 0.000 1.155 244 E HN 0.478 nan 8.360 nan 0.000 0.458 245 W N 1.226 122.431 121.300 -0.157 0.000 4.559 245 W HA 0.175 4.864 4.660 0.049 0.000 0.172 245 W C -0.233 176.232 176.519 -0.091 0.000 3.305 245 W CA -0.281 57.016 57.345 -0.080 0.000 1.529 245 W CB -0.616 28.793 29.460 -0.086 0.000 1.951 245 W HN -0.010 nan 8.180 nan 0.000 0.514 246 Y N 0.826 120.867 120.300 -0.431 0.000 2.260 246 Y HA 0.224 4.803 4.550 0.048 0.000 0.339 246 Y C 0.027 175.866 175.900 -0.102 0.000 1.317 246 Y CA -0.206 57.677 58.100 -0.361 0.000 1.514 246 Y CB -0.036 38.071 38.460 -0.588 0.000 1.382 246 Y HN -0.155 nan 8.280 nan 0.000 0.581 247 Y N 0.892 121.388 120.300 0.326 0.000 2.532 247 Y HA 0.077 4.657 4.550 0.050 0.000 0.337 247 Y C 0.486 176.542 175.900 0.260 0.000 1.274 247 Y CA -0.335 57.975 58.100 0.350 0.000 1.817 247 Y CB -0.639 38.061 38.460 0.400 0.000 1.769 247 Y HN 0.412 nan 8.280 nan 0.000 0.447 248 E N 2.422 122.837 120.200 0.358 0.000 2.289 248 E HA 0.441 4.820 4.350 0.048 0.000 0.278 248 E C -0.684 176.076 176.600 0.268 0.000 1.032 248 E CA -0.490 56.087 56.400 0.296 0.000 0.854 248 E CB 0.818 30.772 29.700 0.423 0.000 1.046 248 E HN 0.401 nan 8.360 nan 0.000 0.409 249 V N 1.538 121.576 119.914 0.207 0.000 3.155 249 V HA 0.631 4.780 4.120 0.048 0.000 0.313 249 V C -0.388 175.785 176.094 0.132 0.000 1.162 249 V CA -1.008 61.394 62.300 0.170 0.000 1.048 249 V CB 1.666 33.582 31.823 0.156 0.000 1.092 249 V HN 0.573 nan 8.190 nan 0.000 0.447 250 I N 1.803 122.434 120.570 0.102 0.000 2.382 250 I HA 0.474 4.673 4.170 0.048 0.000 0.286 250 I C -0.619 175.514 176.117 0.028 0.000 1.002 250 I CA -0.378 60.973 61.300 0.084 0.000 1.135 250 I CB 1.681 39.738 38.000 0.096 0.000 1.288 250 I HN 0.500 nan 8.210 nan 0.000 0.448 251 I N 6.832 127.423 120.570 0.034 0.000 2.371 251 I HA 0.083 4.282 4.170 0.048 0.000 0.290 251 I C 1.211 177.371 176.117 0.072 0.000 1.028 251 I CA -0.187 61.103 61.300 -0.017 0.000 1.345 251 I CB 1.339 39.312 38.000 -0.046 0.000 1.407 251 I HN 0.503 nan 8.210 nan 0.000 0.501 252 V N 2.722 122.645 119.914 0.014 0.000 3.621 252 V HA 0.382 4.531 4.120 0.048 0.000 0.263 252 V C 0.645 176.770 176.094 0.051 0.000 1.272 252 V CA 0.116 62.450 62.300 0.056 0.000 1.080 252 V CB -0.157 31.671 31.823 0.008 0.000 0.816 252 V HN 0.851 nan 8.190 nan 0.000 0.451 253 R N -0.476 119.979 120.500 -0.075 0.000 2.634 253 R HA 0.676 5.045 4.340 0.048 0.000 0.263 253 R C -2.397 173.697 176.300 -0.343 0.000 1.060 253 R CA -0.392 55.584 56.100 -0.207 0.000 0.898 253 R CB 2.695 32.672 30.300 -0.538 0.000 1.253 253 R HN 0.071 nan 8.270 nan 0.000 0.461 254 V N 2.765 122.415 119.914 -0.439 0.000 2.588 254 V HA 0.472 4.622 4.120 0.048 0.000 0.304 254 V C -0.756 175.244 176.094 -0.157 0.000 1.042 254 V CA -0.721 61.353 62.300 -0.376 0.000 0.877 254 V CB 1.919 33.339 31.823 -0.672 0.000 0.996 254 V HN 0.765 nan 8.190 nan 0.000 0.425 255 E N 4.215 124.378 120.200 -0.062 0.000 2.266 255 E HA 0.654 5.033 4.350 0.048 0.000 0.268 255 E C -1.382 175.207 176.600 -0.018 0.000 0.879 255 E CA -0.711 55.677 56.400 -0.020 0.000 0.762 255 E CB 3.076 32.802 29.700 0.043 0.000 1.199 255 E HN 0.538 nan 8.360 nan 0.000 0.422 256 I N 2.950 123.517 120.570 -0.006 0.000 2.410 256 I HA 0.200 4.399 4.170 0.048 0.000 0.286 256 I C -0.364 175.774 176.117 0.034 0.000 1.009 256 I CA -0.657 60.651 61.300 0.013 0.000 1.111 256 I CB 1.187 39.188 38.000 0.002 0.000 1.262 256 I HN 0.500 nan 8.210 nan 0.000 0.443 257 N N 5.068 123.801 118.700 0.054 0.000 2.727 257 N HA -0.203 4.566 4.740 0.048 0.000 0.249 257 N C 0.949 176.488 175.510 0.048 0.000 1.048 257 N CA 1.438 54.525 53.050 0.062 0.000 0.714 257 N CB -0.767 37.766 38.487 0.077 0.000 0.959 257 N HN 1.144 nan 8.380 nan 0.000 0.544 258 G N -1.772 107.052 108.800 0.041 0.000 2.184 258 G HA2 -0.333 3.656 3.960 0.048 0.000 0.264 258 G HA3 -0.333 3.656 3.960 0.048 0.000 0.264 258 G C -0.207 174.709 174.900 0.027 0.000 0.975 258 G CA 0.511 45.635 45.100 0.041 0.000 0.642 258 G HN 0.470 nan 8.290 nan 0.000 0.536 259 Q N 0.860 120.670 119.800 0.017 0.000 2.314 259 Q HA 0.329 4.698 4.340 0.048 0.000 0.259 259 Q C -0.628 175.366 176.000 -0.010 0.000 0.951 259 Q CA -0.631 55.174 55.803 0.004 0.000 0.909 259 Q CB 1.672 30.413 28.738 0.005 0.000 1.236 259 Q HN 0.347 nan 8.270 nan 0.000 0.444 260 D N 2.252 122.638 120.400 -0.023 0.000 2.458 260 D HA -0.053 4.616 4.640 0.048 0.000 0.243 260 D C 0.796 177.089 176.300 -0.011 0.000 1.146 260 D CA -0.080 53.897 54.000 -0.038 0.000 0.877 260 D CB 0.970 41.737 40.800 -0.055 0.000 1.176 260 D HN 0.354 nan 8.370 nan 0.000 0.461 261 L N 3.995 125.223 121.223 0.008 0.000 2.275 261 L HA -0.049 4.320 4.340 0.048 0.000 0.215 261 L C 1.413 178.320 176.870 0.062 0.000 1.119 261 L CA 1.189 56.057 54.840 0.047 0.000 0.790 261 L CB -0.448 41.666 42.059 0.092 0.000 0.919 261 L HN 0.628 nan 8.230 nan 0.000 0.443 262 K N -1.122 119.313 120.400 0.059 0.000 3.209 262 K HA -0.239 4.110 4.320 0.048 0.000 0.289 262 K C 0.160 176.761 176.600 0.001 0.000 1.191 262 K CA 0.685 56.984 56.287 0.021 0.000 0.851 262 K CB -1.736 30.761 32.500 -0.005 0.000 1.242 262 K HN 0.368 nan 8.250 nan 0.000 0.480 263 M N 0.627 120.236 119.600 0.016 0.000 2.291 263 M HA 0.098 4.607 4.480 0.048 0.000 0.324 263 M C 0.476 176.636 176.300 -0.233 0.000 1.148 263 M CA -0.530 54.692 55.300 -0.130 0.000 1.104 263 M CB 0.522 32.997 32.600 -0.209 0.000 1.483 263 M HN -0.033 nan 8.290 nan 0.000 0.467 264 D N 1.077 121.336 120.400 -0.235 0.000 2.531 264 D HA -0.035 4.634 4.640 0.048 0.000 0.239 264 D C 1.021 177.075 176.300 -0.410 0.000 1.144 264 D CA -0.231 53.632 54.000 -0.230 0.000 0.869 264 D CB 0.805 41.507 40.800 -0.164 0.000 1.160 264 D HN 0.749 nan 8.370 nan 0.000 0.484 265 c N 3.634 122.063 118.600 -0.285 0.000 2.437 265 c HA 0.038 4.637 4.570 0.048 0.000 0.283 265 c C 2.068 176.057 174.090 -0.167 0.000 1.424 265 c CA -0.152 56.019 56.329 -0.265 0.000 1.782 265 c CB -0.720 41.817 42.510 0.045 0.000 1.833 265 c HN 0.621 nan 8.230 nan 0.000 0.532 266 K N 0.902 121.232 120.400 -0.117 0.000 2.147 266 K HA -0.108 4.241 4.320 0.048 0.000 0.205 266 K C 2.167 178.751 176.600 -0.026 0.000 1.049 266 K CA 1.539 57.826 56.287 0.000 0.000 0.936 266 K CB -0.120 32.407 32.500 0.045 0.000 0.722 266 K HN 0.567 nan 8.250 nan 0.000 0.446 267 E N 0.015 120.087 120.200 -0.213 0.000 2.153 267 E HA -0.179 4.200 4.350 0.048 0.000 0.194 267 E C 1.842 178.419 176.600 -0.039 0.000 0.988 267 E CA 1.211 57.499 56.400 -0.187 0.000 0.811 267 E CB -0.199 29.320 29.700 -0.302 0.000 0.746 267 E HN 0.421 nan 8.360 nan 0.000 0.466 268 Y N 0.993 121.319 120.300 0.043 0.000 2.352 268 Y HA -0.028 4.552 4.550 0.050 0.000 0.292 268 Y C 1.358 177.284 175.900 0.043 0.000 1.136 268 Y CA 0.616 58.734 58.100 0.031 0.000 1.227 268 Y CB -0.192 38.271 38.460 0.004 0.000 0.991 268 Y HN 0.041 nan 8.280 nan 0.000 0.545 269 N N -1.064 117.754 118.700 0.198 0.000 2.401 269 N HA -0.002 4.767 4.740 0.048 0.000 0.264 269 N C -1.125 174.463 175.510 0.129 0.000 1.238 269 N CA -0.105 53.038 53.050 0.155 0.000 0.889 269 N CB 0.127 38.718 38.487 0.174 0.000 1.196 269 N HN 0.206 nan 8.380 nan 0.000 0.511 270 Y N 2.780 123.030 120.300 -0.082 0.000 2.385 270 Y HA 0.170 4.749 4.550 0.048 0.000 0.341 270 Y C 0.814 176.563 175.900 -0.252 0.000 0.965 270 Y CA -1.000 56.918 58.100 -0.304 0.000 1.180 270 Y CB 0.624 38.902 38.460 -0.304 0.000 1.139 270 Y HN 0.032 nan 8.280 nan 0.000 0.502 271 D N 4.104 124.052 120.400 -0.754 0.000 2.349 271 D HA 0.067 4.736 4.640 0.048 0.000 0.214 271 D C -0.467 175.789 176.300 -0.073 0.000 1.063 271 D CA 0.107 53.709 54.000 -0.664 0.000 0.847 271 D CB 0.333 40.759 40.800 -0.624 0.000 0.933 271 D HN 0.627 nan 8.370 nan 0.000 0.513 272 K N -1.458 118.904 120.400 -0.063 0.000 2.579 272 K HA 0.582 4.931 4.320 0.048 0.000 0.284 272 K C -1.529 175.070 176.600 -0.003 0.000 0.990 272 K CA -0.855 55.464 56.287 0.054 0.000 0.880 272 K CB 1.591 34.135 32.500 0.074 0.000 1.488 272 K HN -0.203 nan 8.250 nan 0.000 0.425 273 S N 1.255 116.981 115.700 0.044 0.000 2.519 273 S HA 0.603 5.102 4.470 0.048 0.000 0.309 273 S C -0.551 174.067 174.600 0.030 0.000 1.100 273 S CA -0.855 57.360 58.200 0.025 0.000 1.059 273 S CB 0.452 63.687 63.200 0.059 0.000 1.008 273 S HN 0.591 nan 8.310 nan 0.000 0.478 274 I N -0.266 120.300 120.570 -0.007 0.000 2.785 274 I HA 0.799 4.998 4.170 0.048 0.000 0.302 274 I C -1.146 175.039 176.117 0.112 0.000 1.069 274 I CA -1.228 60.099 61.300 0.045 0.000 1.045 274 I CB 1.808 39.756 38.000 -0.086 0.000 1.236 274 I HN 0.249 nan 8.210 nan 0.000 0.429 275 V N 3.117 123.163 119.914 0.221 0.000 2.350 275 V HA 0.415 4.564 4.120 0.048 0.000 0.276 275 V C -0.850 175.407 176.094 0.272 0.000 1.028 275 V CA 0.054 62.502 62.300 0.246 0.000 0.860 275 V CB 0.848 32.825 31.823 0.257 0.000 0.990 275 V HN 0.749 nan 8.190 nan 0.000 0.453 276 D N 2.764 123.273 120.400 0.183 0.000 2.575 276 D HA 0.259 4.928 4.640 0.048 0.000 0.250 276 D C 0.967 177.320 176.300 0.089 0.000 1.279 276 D CA -0.115 53.967 54.000 0.136 0.000 0.925 276 D CB 2.161 43.017 40.800 0.094 0.000 1.261 276 D HN 0.470 nan 8.370 nan 0.000 0.567 277 S N 1.410 117.142 115.700 0.054 0.000 2.481 277 S HA 0.025 4.524 4.470 0.048 0.000 0.231 277 S C 1.809 176.410 174.600 0.002 0.000 0.996 277 S CA 0.661 58.864 58.200 0.005 0.000 0.942 277 S CB 0.129 63.293 63.200 -0.059 0.000 0.768 277 S HN 0.413 nan 8.310 nan 0.000 0.520 278 G N 0.558 109.349 108.800 -0.014 0.000 2.880 278 G HA2 0.242 4.231 3.960 0.048 0.000 0.209 278 G HA3 0.242 4.231 3.960 0.048 0.000 0.209 278 G C 0.214 175.096 174.900 -0.030 0.000 1.157 278 G CA 0.115 45.179 45.100 -0.058 0.000 0.779 278 G HN 0.487 nan 8.290 nan 0.000 0.539 279 T N 0.336 114.897 114.554 0.012 0.000 2.824 279 T HA 0.373 4.752 4.350 0.048 0.000 0.280 279 T C 1.359 176.082 174.700 0.039 0.000 0.995 279 T CA -0.351 61.761 62.100 0.020 0.000 1.009 279 T CB 1.913 70.793 68.868 0.018 0.000 0.955 279 T HN -0.023 nan 8.240 nan 0.000 0.452 280 T N 2.856 117.432 114.554 0.038 0.000 2.770 280 T HA -0.012 4.367 4.350 0.048 0.000 0.263 280 T C 0.985 175.710 174.700 0.042 0.000 1.039 280 T CA 0.877 63.009 62.100 0.054 0.000 1.142 280 T CB -0.067 68.827 68.868 0.044 0.000 0.868 280 T HN 0.397 nan 8.240 nan 0.000 0.435 281 N N 1.117 119.825 118.700 0.014 0.000 2.476 281 N HA 0.403 5.172 4.740 0.048 0.000 0.275 281 N C -0.866 174.639 175.510 -0.008 0.000 1.190 281 N CA -0.852 52.191 53.050 -0.011 0.000 0.977 281 N CB 0.571 39.029 38.487 -0.048 0.000 1.200 281 N HN 0.066 nan 8.380 nan 0.000 0.515 282 L N 1.618 122.828 121.223 -0.022 0.000 2.407 282 L HA 0.231 4.601 4.340 0.048 0.000 0.282 282 L C -0.181 176.667 176.870 -0.038 0.000 1.110 282 L CA 0.126 54.953 54.840 -0.022 0.000 0.863 282 L CB -0.468 41.573 42.059 -0.029 0.000 1.207 282 L HN 0.333 nan 8.230 nan 0.000 0.454 283 R N 5.957 126.438 120.500 -0.031 0.000 2.312 283 R HA 0.654 5.023 4.340 0.048 0.000 0.311 283 R C -1.097 175.193 176.300 -0.016 0.000 1.004 283 R CA -0.697 55.376 56.100 -0.045 0.000 0.902 283 R CB 1.220 31.482 30.300 -0.064 0.000 1.073 283 R HN 0.598 nan 8.270 nan 0.000 0.457 284 L N 3.848 125.079 121.223 0.014 0.000 2.354 284 L HA 0.505 4.874 4.340 0.048 0.000 0.269 284 L C -2.312 174.603 176.870 0.076 0.000 1.005 284 L CA -2.774 52.115 54.840 0.081 0.000 0.819 284 L CB 2.336 44.504 42.059 0.180 0.000 1.311 284 L HN 0.285 nan 8.230 nan 0.000 0.423 285 P HA -0.008 nan 4.420 nan 0.000 0.266 285 P C 0.297 177.689 177.300 0.153 0.000 1.195 285 P CA -0.144 63.018 63.100 0.103 0.000 0.768 285 P CB 0.671 32.464 31.700 0.155 0.000 0.838 286 K N 3.614 124.091 120.400 0.129 0.000 2.066 286 K HA -0.308 4.041 4.320 0.048 0.000 0.221 286 K C 1.437 178.151 176.600 0.190 0.000 1.056 286 K CA 2.257 58.640 56.287 0.160 0.000 0.950 286 K CB -0.233 32.335 32.500 0.113 0.000 0.726 286 K HN 0.300 nan 8.250 nan 0.000 0.456 287 K N -0.089 120.385 120.400 0.123 0.000 2.097 287 K HA -0.113 4.236 4.320 0.048 0.000 0.206 287 K C 2.081 178.735 176.600 0.090 0.000 1.049 287 K CA 1.590 57.921 56.287 0.074 0.000 0.933 287 K CB -0.003 32.502 32.500 0.009 0.000 0.717 287 K HN 0.074 nan 8.250 nan 0.000 0.442 288 V N 0.851 120.847 119.914 0.136 0.000 2.407 288 V HA -0.194 3.955 4.120 0.048 0.000 0.245 288 V C 1.920 178.104 176.094 0.150 0.000 1.041 288 V CA 1.354 63.752 62.300 0.164 0.000 1.040 288 V CB -0.511 31.455 31.823 0.239 0.000 0.671 288 V HN 0.210 nan 8.190 nan 0.000 0.455 289 F N 1.707 121.688 119.950 0.051 0.000 2.095 289 F HA -0.200 4.356 4.527 0.048 0.000 0.298 289 F C 2.346 178.173 175.800 0.045 0.000 1.104 289 F CA 2.171 60.199 58.000 0.047 0.000 1.232 289 F CB -0.269 38.760 39.000 0.048 0.000 0.987 289 F HN 0.212 nan 8.300 nan 0.000 0.475 290 E N 0.187 120.361 120.200 -0.044 0.000 2.110 290 E HA -0.167 4.212 4.350 0.048 0.000 0.193 290 E C 2.347 178.840 176.600 -0.177 0.000 0.988 290 E CA 0.962 57.265 56.400 -0.161 0.000 0.804 290 E CB -0.418 29.286 29.700 0.007 0.000 0.745 290 E HN 0.518 nan 8.360 nan 0.000 0.458 291 A N 1.332 124.098 122.820 -0.090 0.000 1.969 291 A HA -0.026 4.323 4.320 0.048 0.000 0.218 291 A C 2.328 179.846 177.584 -0.110 0.000 1.169 291 A CA 1.444 53.435 52.037 -0.076 0.000 0.635 291 A CB -0.406 18.587 19.000 -0.011 0.000 0.810 291 A HN 0.281 nan 8.150 nan 0.000 0.445 292 A N -0.538 122.204 122.820 -0.129 0.000 1.872 292 A HA 0.057 4.407 4.320 0.048 0.000 0.214 292 A C 2.195 179.665 177.584 -0.189 0.000 1.187 292 A CA 1.600 53.560 52.037 -0.128 0.000 0.614 292 A CB -0.903 18.042 19.000 -0.092 0.000 0.826 292 A HN 0.344 nan 8.150 nan 0.000 0.442 293 V N 0.484 120.192 119.914 -0.343 0.000 2.343 293 V HA -0.281 3.868 4.120 0.048 0.000 0.247 293 V C 2.535 178.331 176.094 -0.496 0.000 1.051 293 V CA 2.380 64.410 62.300 -0.450 0.000 1.036 293 V CB -0.683 30.753 31.823 -0.645 0.000 0.654 293 V HN 0.676 nan 8.190 nan 0.000 0.451 294 K N -0.047 120.134 120.400 -0.366 0.000 2.103 294 K HA -0.199 4.150 4.320 0.048 0.000 0.207 294 K C 2.297 178.761 176.600 -0.226 0.000 1.048 294 K CA 1.954 58.069 56.287 -0.287 0.000 0.930 294 K CB -0.152 32.233 32.500 -0.192 0.000 0.716 294 K HN 0.473 nan 8.250 nan 0.000 0.444 295 S N 0.704 116.301 115.700 -0.171 0.000 2.377 295 S HA -0.016 4.483 4.470 0.048 0.000 0.223 295 S C 1.861 176.410 174.600 -0.085 0.000 1.030 295 S CA 1.029 59.168 58.200 -0.102 0.000 0.970 295 S CB -0.127 63.038 63.200 -0.059 0.000 0.830 295 S HN 0.265 nan 8.310 nan 0.000 0.473 296 I N 1.317 121.831 120.570 -0.095 0.000 2.315 296 I HA -0.160 4.039 4.170 0.048 0.000 0.248 296 I C 2.435 178.508 176.117 -0.073 0.000 1.117 296 I CA 1.068 62.385 61.300 0.028 0.000 1.404 296 I CB -0.201 37.911 38.000 0.186 0.000 1.071 296 I HN 0.177 nan 8.210 nan 0.000 0.419 297 K N 1.211 121.355 120.400 -0.428 0.000 2.026 297 K HA -0.137 4.213 4.320 0.048 0.000 0.208 297 K C 2.260 178.760 176.600 -0.166 0.000 1.048 297 K CA 1.461 57.448 56.287 -0.501 0.000 0.929 297 K CB -0.193 31.829 32.500 -0.797 0.000 0.713 297 K HN 0.282 nan 8.250 nan 0.000 0.439 298 A N 0.814 123.547 122.820 -0.146 0.000 1.908 298 A HA -0.169 4.180 4.320 0.048 0.000 0.218 298 A C 2.301 179.869 177.584 -0.027 0.000 1.181 298 A CA 2.099 54.094 52.037 -0.070 0.000 0.627 298 A CB -0.938 18.021 19.000 -0.068 0.000 0.818 298 A HN 0.446 nan 8.150 nan 0.000 0.445 299 A N -0.213 122.597 122.820 -0.016 0.000 1.969 299 A HA 0.029 4.378 4.320 0.048 0.000 0.218 299 A C 2.109 179.678 177.584 -0.025 0.000 1.169 299 A CA 1.939 53.979 52.037 0.004 0.000 0.635 299 A CB -0.548 18.480 19.000 0.046 0.000 0.810 299 A HN 1.078 nan 8.150 nan 0.000 0.445 300 S N -0.472 115.215 115.700 -0.021 0.000 2.601 300 S HA 0.113 4.612 4.470 0.048 0.000 0.244 300 S C 1.183 175.879 174.600 0.160 0.000 1.001 300 S CA 0.532 58.706 58.200 -0.043 0.000 0.984 300 S CB -0.363 62.681 63.200 -0.261 0.000 0.842 300 S HN 0.698 nan 8.310 nan 0.000 0.474 301 S N 0.433 116.192 115.700 0.098 0.000 2.595 301 S HA -0.074 4.425 4.470 0.048 0.000 0.235 301 S C 1.472 176.121 174.600 0.083 0.000 0.974 301 S CA 1.002 59.269 58.200 0.111 0.000 0.942 301 S CB -0.995 62.232 63.200 0.045 0.000 0.766 301 S HN 0.460 nan 8.310 nan 0.000 0.536 302 T N 1.873 116.459 114.554 0.055 0.000 2.915 302 T HA 0.058 4.437 4.350 0.048 0.000 0.269 302 T C 0.661 175.368 174.700 0.012 0.000 1.071 302 T CA 0.941 63.053 62.100 0.020 0.000 1.132 302 T CB -0.084 68.779 68.868 -0.008 0.000 0.878 302 T HN 0.608 nan 8.240 nan 0.000 0.479 303 E N 0.596 120.817 120.200 0.034 0.000 2.299 303 E HA 0.382 4.761 4.350 0.048 0.000 0.260 303 E C -0.845 175.576 176.600 -0.298 0.000 0.944 303 E CA -0.741 55.587 56.400 -0.120 0.000 0.815 303 E CB 1.501 31.122 29.700 -0.132 0.000 1.252 303 E HN 0.167 nan 8.360 nan 0.000 0.418 304 K N 1.433 121.519 120.400 -0.523 0.000 2.253 304 K HA 0.435 4.784 4.320 0.048 0.000 0.277 304 K C -1.056 175.099 176.600 -0.742 0.000 1.053 304 K CA -0.156 55.880 56.287 -0.417 0.000 0.892 304 K CB 0.493 32.841 32.500 -0.254 0.000 1.102 304 K HN 0.230 nan 8.250 nan 0.000 0.469 305 F N 2.832 122.772 119.950 -0.016 0.000 2.547 305 F HA 0.316 4.871 4.527 0.047 0.000 0.316 305 F C -1.966 173.853 175.800 0.031 0.000 1.121 305 F CA -2.601 55.323 58.000 -0.127 0.000 0.911 305 F CB 1.256 40.132 39.000 -0.206 0.000 1.179 305 F HN 0.393 nan 8.300 nan 0.000 0.443 306 P HA 0.078 nan 4.420 nan 0.000 0.268 306 P C 0.040 177.535 177.300 0.324 0.000 1.204 306 P CA -0.095 63.119 63.100 0.190 0.000 0.768 306 P CB 0.935 32.707 31.700 0.119 0.000 0.842 307 D N 1.097 121.707 120.400 0.350 0.000 2.350 307 D HA -0.083 4.586 4.640 0.048 0.000 0.216 307 D C 1.813 178.334 176.300 0.368 0.000 0.968 307 D CA 0.753 55.041 54.000 0.480 0.000 0.894 307 D CB -0.581 40.412 40.800 0.321 0.000 0.909 307 D HN 0.445 nan 8.370 nan 0.000 0.520 308 G N -0.324 108.628 108.800 0.254 0.000 2.534 308 G HA2 -0.194 3.796 3.960 0.048 0.000 0.217 308 G HA3 -0.194 3.796 3.960 0.048 0.000 0.217 308 G C 1.139 176.147 174.900 0.181 0.000 1.128 308 G CA 0.308 45.525 45.100 0.194 0.000 0.784 308 G HN 0.365 nan 8.290 nan 0.000 0.542 309 F N 0.496 120.450 119.950 0.007 0.000 2.134 309 F HA -0.034 4.521 4.527 0.047 0.000 0.299 309 F C 2.059 177.756 175.800 -0.171 0.000 1.097 309 F CA 1.098 59.014 58.000 -0.141 0.000 1.264 309 F CB -0.232 38.581 39.000 -0.312 0.000 1.001 309 F HN 0.212 nan 8.300 nan 0.000 0.479 310 W N 0.560 121.784 121.300 -0.128 0.000 2.611 310 W HA 0.009 4.697 4.660 0.047 0.000 0.251 310 W C 1.570 178.183 176.519 0.156 0.000 1.265 310 W CA 0.399 57.583 57.345 -0.269 0.000 1.295 310 W CB -0.371 28.983 29.460 -0.177 0.000 1.129 310 W HN 0.036 nan 8.180 nan 0.000 0.630 311 L N -0.069 121.325 121.223 0.285 0.000 2.640 311 L HA 0.356 4.725 4.340 0.048 0.000 0.230 311 L C 1.781 178.738 176.870 0.144 0.000 1.123 311 L CA 0.537 55.530 54.840 0.254 0.000 0.900 311 L CB -0.502 41.675 42.059 0.197 0.000 1.146 311 L HN 0.150 nan 8.230 nan 0.000 0.484 312 G N 0.556 109.405 108.800 0.081 0.000 2.147 312 G HA2 -0.279 3.710 3.960 0.048 0.000 0.244 312 G HA3 -0.279 3.710 3.960 0.048 0.000 0.244 312 G C 0.624 175.552 174.900 0.048 0.000 1.005 312 G CA 0.523 45.644 45.100 0.034 0.000 0.713 312 G HN 0.490 nan 8.290 nan 0.000 0.515 313 E N -0.626 119.615 120.200 0.067 0.000 2.307 313 E HA 0.120 4.499 4.350 0.048 0.000 0.195 313 E C 1.184 177.832 176.600 0.080 0.000 0.975 313 E CA 0.618 57.061 56.400 0.072 0.000 0.878 313 E CB 0.227 29.974 29.700 0.079 0.000 0.845 313 E HN 0.743 nan 8.360 nan 0.000 0.488 314 Q N 0.304 120.170 119.800 0.111 0.000 2.451 314 Q HA 0.521 4.890 4.340 0.048 0.000 0.281 314 Q C -0.895 175.225 176.000 0.200 0.000 1.099 314 Q CA -0.630 55.248 55.803 0.125 0.000 0.806 314 Q CB 2.431 31.242 28.738 0.121 0.000 1.419 314 Q HN -0.010 nan 8.270 nan 0.000 0.427 315 L N 0.921 122.228 121.223 0.140 0.000 2.352 315 L HA 0.694 5.063 4.340 0.048 0.000 0.269 315 L C -0.253 176.630 176.870 0.021 0.000 1.034 315 L CA -1.263 53.668 54.840 0.153 0.000 0.806 315 L CB 1.410 43.505 42.059 0.059 0.000 1.244 315 L HN 0.407 nan 8.230 nan 0.000 0.447 316 V N -1.667 118.206 119.914 -0.068 0.000 2.513 316 V HA 0.630 4.779 4.120 0.048 0.000 0.299 316 V C -0.391 175.430 176.094 -0.456 0.000 1.035 316 V CA -0.655 61.378 62.300 -0.446 0.000 0.889 316 V CB 1.304 32.649 31.823 -0.796 0.000 0.988 316 V HN 0.827 nan 8.190 nan 0.000 0.440 317 c N 4.446 122.674 118.600 -0.619 0.000 2.614 317 c HA 0.804 5.403 4.570 0.048 0.000 0.320 317 c C -0.761 172.977 174.090 -0.586 0.000 1.200 317 c CA -0.455 55.630 56.329 -0.407 0.000 1.700 317 c CB 1.525 43.899 42.510 -0.228 0.000 2.275 317 c HN 0.982 nan 8.230 nan 0.000 0.492 318 W N 1.138 122.435 121.300 -0.005 0.000 3.138 318 W HA 0.370 5.064 4.660 0.056 0.000 0.331 318 W C -0.324 176.188 176.519 -0.012 0.000 1.166 318 W CA -0.495 56.840 57.345 -0.017 0.000 1.212 318 W CB 1.227 30.680 29.460 -0.011 0.000 1.399 318 W HN 0.768 nan 8.180 nan 0.000 0.514 319 Q N 2.101 122.025 119.800 0.206 0.000 2.308 319 Q HA 0.224 4.593 4.340 0.048 0.000 0.313 319 Q C 0.429 176.509 176.000 0.133 0.000 1.075 319 Q CA 0.342 56.218 55.803 0.121 0.000 0.995 319 Q CB 0.700 29.492 28.738 0.089 0.000 1.107 319 Q HN 0.432 nan 8.270 nan 0.000 0.380 320 A N 4.056 126.934 122.820 0.098 0.000 2.573 320 A HA 0.324 4.673 4.320 0.048 0.000 0.250 320 A C 1.254 178.896 177.584 0.097 0.000 1.049 320 A CA 0.743 52.839 52.037 0.099 0.000 0.767 320 A CB -0.767 18.272 19.000 0.066 0.000 0.965 320 A HN 1.507 nan 8.150 nan 0.000 0.514 321 G N 1.760 110.632 108.800 0.121 0.000 2.157 321 G HA2 -0.187 3.802 3.960 0.048 0.000 0.248 321 G HA3 -0.187 3.802 3.960 0.048 0.000 0.248 321 G C 0.661 175.603 174.900 0.070 0.000 0.979 321 G CA 1.091 46.255 45.100 0.107 0.000 0.650 321 G HN 2.189 nan 8.290 nan 0.000 0.529 322 T N -1.805 112.778 114.554 0.049 0.000 3.182 322 T HA 0.438 4.817 4.350 0.048 0.000 0.277 322 T C 0.705 175.272 174.700 -0.223 0.000 1.013 322 T CA 0.812 62.895 62.100 -0.027 0.000 0.900 322 T CB 0.382 69.265 68.868 0.024 0.000 1.098 322 T HN 0.388 nan 8.240 nan 0.000 0.543 323 T N 5.788 120.161 114.554 -0.301 0.000 2.831 323 T HA 0.225 4.604 4.350 0.048 0.000 0.291 323 T C -2.310 171.825 174.700 -0.941 0.000 0.981 323 T CA -0.606 60.965 62.100 -0.882 0.000 1.174 323 T CB 0.677 68.968 68.868 -0.961 0.000 0.929 323 T HN 0.224 nan 8.240 nan 0.000 0.532 324 P HA 0.187 nan 4.420 nan 0.000 0.225 324 P C 0.052 177.196 177.300 -0.260 0.000 1.830 324 P CA -0.491 62.290 63.100 -0.532 0.000 1.051 324 P CB -0.228 31.174 31.700 -0.497 0.000 1.929 325 W N 1.918 123.186 121.300 -0.053 0.000 2.350 325 W HA -0.209 4.483 4.660 0.053 0.000 0.289 325 W C 2.234 178.866 176.519 0.188 0.000 1.215 325 W CA 0.887 58.278 57.345 0.076 0.000 1.236 325 W CB -0.785 28.677 29.460 0.004 0.000 1.130 325 W HN 0.263 nan 8.180 nan 0.000 0.541 326 N N 2.191 121.121 118.700 0.382 0.000 2.272 326 N HA -0.200 4.569 4.740 0.048 0.000 0.185 326 N C 1.339 176.984 175.510 0.225 0.000 1.014 326 N CA 2.089 55.362 53.050 0.372 0.000 0.870 326 N CB -1.227 37.370 38.487 0.184 0.000 0.975 326 N HN 0.456 nan 8.380 nan 0.000 0.433 327 I N -4.290 116.316 120.570 0.061 0.000 3.419 327 I HA 0.270 4.469 4.170 0.048 0.000 0.286 327 I C -0.311 175.694 176.117 -0.186 0.000 1.268 327 I CA -0.285 60.947 61.300 -0.113 0.000 1.414 327 I CB -0.300 37.542 38.000 -0.263 0.000 1.074 327 I HN -0.268 nan 8.210 nan 0.000 0.457 328 F N 4.110 124.188 119.950 0.214 0.000 2.408 328 F HA 0.543 5.097 4.527 0.045 0.000 0.344 328 F C -2.072 173.899 175.800 0.285 0.000 1.112 328 F CA -2.858 55.317 58.000 0.291 0.000 1.096 328 F CB 0.372 39.565 39.000 0.321 0.000 1.129 328 F HN -0.138 nan 8.300 nan 0.000 0.486 329 P HA 0.177 nan 4.420 nan 0.000 0.276 329 P C -0.687 176.815 177.300 0.336 0.000 1.244 329 P CA -0.342 62.943 63.100 0.307 0.000 0.801 329 P CB 1.217 33.048 31.700 0.217 0.000 1.006 330 V N -0.270 119.760 119.914 0.193 0.000 2.732 330 V HA 0.425 4.574 4.120 0.048 0.000 0.297 330 V C 0.189 176.360 176.094 0.129 0.000 1.060 330 V CA -0.398 61.994 62.300 0.153 0.000 1.038 330 V CB 0.086 31.936 31.823 0.046 0.000 1.003 330 V HN 0.278 nan 8.190 nan 0.000 0.481 331 I N 3.088 123.728 120.570 0.117 0.000 2.406 331 I HA 0.444 4.643 4.170 0.048 0.000 0.290 331 I C -0.006 176.095 176.117 -0.027 0.000 0.999 331 I CA -0.141 61.177 61.300 0.030 0.000 1.124 331 I CB 1.943 39.941 38.000 -0.003 0.000 1.289 331 I HN 0.680 nan 8.210 nan 0.000 0.441 332 S N 7.120 122.773 115.700 -0.078 0.000 2.449 332 S HA 0.605 5.104 4.470 0.048 0.000 0.310 332 S C -0.386 174.086 174.600 -0.214 0.000 1.096 332 S CA -0.604 57.486 58.200 -0.183 0.000 1.095 332 S CB 1.099 64.170 63.200 -0.216 0.000 1.007 332 S HN 0.358 nan 8.310 nan 0.000 0.474 333 L N 3.916 124.945 121.223 -0.324 0.000 2.280 333 L HA 0.463 4.832 4.340 0.048 0.000 0.287 333 L C -1.218 175.361 176.870 -0.486 0.000 1.023 333 L CA -0.752 53.885 54.840 -0.338 0.000 0.819 333 L CB 0.515 42.372 42.059 -0.337 0.000 1.212 333 L HN 0.610 nan 8.230 nan 0.000 0.420 334 Y N 4.078 124.087 120.300 -0.485 0.000 2.327 334 Y HA 0.451 5.031 4.550 0.050 0.000 0.336 334 Y C 0.117 175.700 175.900 -0.529 0.000 1.035 334 Y CA -0.243 57.529 58.100 -0.546 0.000 1.165 334 Y CB 1.004 39.187 38.460 -0.462 0.000 1.181 334 Y HN 0.385 nan 8.280 nan 0.000 0.494 335 L N 4.262 125.085 121.223 -0.668 0.000 2.331 335 L HA 0.461 4.830 4.340 0.048 0.000 0.275 335 L C 0.151 176.800 176.870 -0.368 0.000 1.022 335 L CA -0.994 53.498 54.840 -0.580 0.000 0.812 335 L CB 1.563 43.123 42.059 -0.831 0.000 1.257 335 L HN 0.616 nan 8.230 nan 0.000 0.435 336 M N 1.590 121.132 119.600 -0.098 0.000 2.248 336 M HA 0.140 4.649 4.480 0.048 0.000 0.343 336 M C 0.520 176.934 176.300 0.190 0.000 1.243 336 M CA 0.478 55.809 55.300 0.052 0.000 1.025 336 M CB 0.578 33.228 32.600 0.083 0.000 1.759 336 M HN 0.750 nan 8.290 nan 0.000 0.452 337 G N 3.368 112.326 108.800 0.263 0.000 2.606 337 G HA2 0.250 4.239 3.960 0.048 0.000 0.262 337 G HA3 0.250 4.239 3.960 0.048 0.000 0.262 337 G C 0.011 175.085 174.900 0.289 0.000 1.394 337 G CA -0.320 45.027 45.100 0.411 0.000 1.044 337 G HN 0.874 nan 8.290 nan 0.000 0.553 338 E N -1.650 118.712 120.200 0.269 0.000 2.276 338 E HA 0.100 4.479 4.350 0.048 0.000 0.193 338 E C 1.045 177.723 176.600 0.129 0.000 0.983 338 E CA 0.184 56.688 56.400 0.173 0.000 0.861 338 E CB 0.574 30.354 29.700 0.133 0.000 0.817 338 E HN 0.304 nan 8.360 nan 0.000 0.485 339 V N -1.389 118.612 119.914 0.145 0.000 3.096 339 V HA 0.386 4.535 4.120 0.048 0.000 0.319 339 V C 0.227 176.385 176.094 0.107 0.000 1.103 339 V CA -1.035 61.330 62.300 0.109 0.000 1.016 339 V CB 1.583 33.466 31.823 0.100 0.000 1.090 339 V HN -0.174 nan 8.190 nan 0.000 0.449 340 T N 2.946 117.548 114.554 0.082 0.000 2.908 340 T HA 0.132 4.511 4.350 0.048 0.000 0.301 340 T C 0.775 175.522 174.700 0.080 0.000 1.019 340 T CA 1.517 63.660 62.100 0.071 0.000 1.152 340 T CB -0.847 68.053 68.868 0.053 0.000 0.966 340 T HN 1.060 nan 8.240 nan 0.000 0.540 341 N N 0.522 119.268 118.700 0.076 0.000 2.708 341 N HA -0.184 4.585 4.740 0.048 0.000 0.251 341 N C -0.102 175.469 175.510 0.103 0.000 1.123 341 N CA 0.369 53.464 53.050 0.076 0.000 0.739 341 N CB -0.335 38.188 38.487 0.060 0.000 1.113 341 N HN 0.596 nan 8.380 nan 0.000 0.561 342 Q N 1.326 121.205 119.800 0.131 0.000 2.333 342 Q HA 0.535 4.905 4.340 0.048 0.000 0.267 342 Q C -0.775 175.352 176.000 0.212 0.000 1.012 342 Q CA -0.252 55.659 55.803 0.180 0.000 0.824 342 Q CB 1.913 30.773 28.738 0.202 0.000 1.290 342 Q HN 0.268 nan 8.270 nan 0.000 0.449 343 S N 2.589 118.433 115.700 0.240 0.000 2.740 343 S HA 0.896 5.395 4.470 0.048 0.000 0.300 343 S C -0.714 174.060 174.600 0.290 0.000 1.147 343 S CA -0.652 57.675 58.200 0.212 0.000 0.871 343 S CB 1.350 64.614 63.200 0.107 0.000 1.173 343 S HN 0.567 nan 8.310 nan 0.000 0.510 344 F N -1.388 118.552 119.950 -0.017 0.000 2.645 344 F HA 0.848 5.403 4.527 0.047 0.000 0.310 344 F C -0.787 174.728 175.800 -0.475 0.000 1.102 344 F CA -1.236 56.614 58.000 -0.251 0.000 0.952 344 F CB 1.323 40.017 39.000 -0.511 0.000 1.326 344 F HN 0.949 nan 8.300 nan 0.000 0.456 345 R N 2.323 122.435 120.500 -0.647 0.000 2.778 345 R HA 0.883 5.252 4.340 0.048 0.000 0.277 345 R C -1.413 174.540 176.300 -0.578 0.000 0.977 345 R CA -0.950 54.555 56.100 -0.993 0.000 0.950 345 R CB 2.415 31.704 30.300 -1.685 0.000 1.165 345 R HN 0.959 nan 8.270 nan 0.000 0.474 346 I N -0.841 119.355 120.570 -0.624 0.000 2.436 346 I HA 0.448 4.647 4.170 0.048 0.000 0.289 346 I C -1.013 174.947 176.117 -0.261 0.000 1.010 346 I CA -0.782 60.207 61.300 -0.518 0.000 1.098 346 I CB 2.461 39.875 38.000 -0.977 0.000 1.266 346 I HN 0.488 nan 8.210 nan 0.000 0.434 347 T N 7.542 122.087 114.554 -0.015 0.000 2.771 347 T HA 0.616 4.996 4.350 0.048 0.000 0.281 347 T C -0.015 174.795 174.700 0.182 0.000 0.982 347 T CA -0.399 61.723 62.100 0.036 0.000 0.978 347 T CB 1.244 70.105 68.868 -0.011 0.000 0.930 347 T HN 0.645 nan 8.240 nan 0.000 0.447 348 I N 1.125 121.769 120.570 0.124 0.000 2.525 348 I HA 0.658 4.857 4.170 0.048 0.000 0.301 348 I C -0.673 175.478 176.117 0.056 0.000 0.992 348 I CA -1.210 60.145 61.300 0.093 0.000 1.162 348 I CB 0.987 39.073 38.000 0.143 0.000 1.332 348 I HN 0.418 nan 8.210 nan 0.000 0.458 349 L N 5.416 126.599 121.223 -0.067 0.000 2.399 349 L HA 0.451 4.820 4.340 0.048 0.000 0.265 349 L C -1.285 175.415 176.870 -0.282 0.000 1.089 349 L CA -1.693 53.056 54.840 -0.153 0.000 0.802 349 L CB 0.871 42.760 42.059 -0.282 0.000 1.180 349 L HN 0.483 nan 8.230 nan 0.000 0.454 350 P HA -0.179 nan 4.420 nan 0.000 0.219 350 P C 0.894 177.768 177.300 -0.710 0.000 1.146 350 P CA 1.157 63.716 63.100 -0.902 0.000 0.808 350 P CB 0.267 31.866 31.700 -0.168 0.000 0.779 351 Q N -0.267 119.113 119.800 -0.700 0.000 2.364 351 Q HA -0.136 4.233 4.340 0.048 0.000 0.209 351 Q C 2.346 178.142 176.000 -0.340 0.000 0.977 351 Q CA 1.383 56.748 55.803 -0.731 0.000 0.885 351 Q CB -0.575 27.638 28.738 -0.875 0.000 0.941 351 Q HN 0.469 nan 8.270 nan 0.000 0.464 352 Q N -1.371 118.247 119.800 -0.304 0.000 2.204 352 Q HA -0.074 4.295 4.340 0.048 0.000 0.198 352 Q C 1.105 177.093 176.000 -0.020 0.000 0.946 352 Q CA 1.090 56.815 55.803 -0.129 0.000 0.859 352 Q CB 0.176 28.862 28.738 -0.087 0.000 0.946 352 Q HN 0.681 nan 8.270 nan 0.000 0.474 353 Y N -1.825 118.472 120.300 -0.006 0.000 2.449 353 Y HA 0.390 4.971 4.550 0.051 0.000 0.254 353 Y C 0.157 176.067 175.900 0.016 0.000 1.140 353 Y CA -0.333 57.752 58.100 -0.024 0.000 1.272 353 Y CB 0.141 38.569 38.460 -0.054 0.000 1.114 353 Y HN -0.182 nan 8.280 nan 0.000 0.525 354 L N 3.626 124.825 121.223 -0.039 0.000 2.297 354 L HA 0.465 4.834 4.340 0.048 0.000 0.277 354 L C -0.357 176.679 176.870 0.277 0.000 1.040 354 L CA -0.393 54.522 54.840 0.125 0.000 0.867 354 L CB 0.807 42.813 42.059 -0.088 0.000 1.244 354 L HN 0.081 nan 8.230 nan 0.000 0.433 355 R N 4.210 124.889 120.500 0.298 0.000 2.297 355 R HA 0.358 4.727 4.340 0.048 0.000 0.308 355 R C -2.376 174.126 176.300 0.336 0.000 1.029 355 R CA -1.788 54.477 56.100 0.275 0.000 0.929 355 R CB 0.990 31.382 30.300 0.154 0.000 1.046 355 R HN 0.246 nan 8.270 nan 0.000 0.461 356 P HA 0.040 nan 4.420 nan 0.000 0.276 356 P C -0.555 176.740 177.300 -0.009 0.000 1.243 356 P CA -0.105 63.017 63.100 0.037 0.000 0.768 356 P CB 0.975 32.707 31.700 0.052 0.000 0.856 357 V N 3.959 123.830 119.914 -0.072 0.000 2.347 357 V HA 0.181 4.330 4.120 0.048 0.000 0.280 357 V C 0.830 176.883 176.094 -0.067 0.000 1.021 357 V CA -0.441 61.836 62.300 -0.037 0.000 0.847 357 V CB 0.891 32.713 31.823 -0.002 0.000 0.990 357 V HN 0.514 nan 8.190 nan 0.000 0.444 364 Q N 2.319 122.117 119.800 -0.003 0.000 3.041 364 Q HA 0.428 4.797 4.340 0.048 0.000 0.372 364 Q C -1.201 174.806 176.000 0.013 0.000 1.241 364 Q CA -0.052 55.755 55.803 0.006 0.000 1.010 364 Q CB 0.397 29.143 28.738 0.013 0.000 1.467 364 Q HN 0.423 nan 8.270 nan 0.000 0.462 365 D N -0.164 120.236 120.400 -0.000 0.000 2.340 365 D HA 0.277 4.946 4.640 0.048 0.000 0.240 365 D C -0.861 175.433 176.300 -0.009 0.000 1.001 365 D CA -0.554 53.450 54.000 0.005 0.000 0.888 365 D CB 1.394 42.178 40.800 -0.025 0.000 1.310 365 D HN -0.023 nan 8.370 nan 0.000 0.474 366 D N 0.975 121.393 120.400 0.031 0.000 2.373 366 D HA 0.273 4.942 4.640 0.048 0.000 0.227 366 D C -0.485 175.702 176.300 -0.189 0.000 1.091 366 D CA -0.130 53.833 54.000 -0.061 0.000 0.840 366 D CB 0.639 41.522 40.800 0.138 0.000 1.060 366 D HN 0.169 nan 8.370 nan 0.000 0.502 367 c N 2.942 121.300 118.600 -0.403 0.000 2.411 367 c HA 0.603 5.202 4.570 0.048 0.000 0.330 367 c C -0.475 173.326 174.090 -0.481 0.000 1.224 367 c CA -0.752 55.393 56.329 -0.307 0.000 1.770 367 c CB -0.194 42.223 42.510 -0.155 0.000 2.297 367 c HN 0.511 nan 8.230 nan 0.000 0.507 368 Y N 0.445 120.808 120.300 0.105 0.000 2.553 368 Y HA 0.572 5.151 4.550 0.048 0.000 0.347 368 Y C 0.004 176.036 175.900 0.221 0.000 1.019 368 Y CA -0.858 57.346 58.100 0.173 0.000 1.032 368 Y CB 1.338 39.934 38.460 0.226 0.000 1.284 368 Y HN 0.527 nan 8.280 nan 0.000 0.466 369 K N 1.844 122.455 120.400 0.351 0.000 2.221 369 K HA 0.400 4.749 4.320 0.048 0.000 0.258 369 K C -1.472 175.252 176.600 0.206 0.000 0.944 369 K CA -0.738 55.698 56.287 0.247 0.000 0.823 369 K CB 0.987 33.567 32.500 0.133 0.000 1.113 369 K HN 0.623 nan 8.250 nan 0.000 0.431 370 F N 3.422 123.227 119.950 -0.242 0.000 2.494 370 F HA 0.231 4.786 4.527 0.047 0.000 0.369 370 F C 0.241 175.992 175.800 -0.082 0.000 1.098 370 F CA -0.177 57.625 58.000 -0.329 0.000 1.154 370 F CB 0.595 39.012 39.000 -0.973 0.000 1.103 370 F HN 0.633 nan 8.300 nan 0.000 0.549 371 A N 7.640 130.281 122.820 -0.299 0.000 2.610 371 A HA 0.400 4.749 4.320 0.048 0.000 0.286 371 A C 0.077 177.464 177.584 -0.329 0.000 1.306 371 A CA -0.274 51.637 52.037 -0.210 0.000 0.942 371 A CB -0.927 18.055 19.000 -0.030 0.000 1.112 371 A HN 0.614 nan 8.150 nan 0.000 0.527 372 I N 1.573 121.691 120.570 -0.755 0.000 2.362 372 I HA 0.387 4.586 4.170 0.048 0.000 0.289 372 I C 0.174 176.185 176.117 -0.177 0.000 0.994 372 I CA -0.273 60.731 61.300 -0.492 0.000 1.158 372 I CB 1.976 39.615 38.000 -0.601 0.000 1.315 372 I HN 0.309 nan 8.210 nan 0.000 0.451 373 S N 4.598 120.249 115.700 -0.082 0.000 2.661 373 S HA 0.492 4.991 4.470 0.048 0.000 0.285 373 S C -0.898 173.384 174.600 -0.531 0.000 1.138 373 S CA -0.917 57.121 58.200 -0.270 0.000 0.855 373 S CB 2.032 65.116 63.200 -0.193 0.000 1.136 373 S HN 0.634 nan 8.310 nan 0.000 0.484 374 Q N 0.327 119.583 119.800 -0.907 0.000 2.260 374 Q HA 0.608 4.977 4.340 0.048 0.000 0.242 374 Q C -0.851 174.971 176.000 -0.298 0.000 0.932 374 Q CA -0.338 55.034 55.803 -0.718 0.000 0.891 374 Q CB 1.282 29.536 28.738 -0.807 0.000 1.222 374 Q HN 0.783 nan 8.270 nan 0.000 0.453 375 S N 0.296 115.893 115.700 -0.171 0.000 2.546 375 S HA 0.346 4.845 4.470 0.048 0.000 0.274 375 S C -0.366 174.183 174.600 -0.084 0.000 1.121 375 S CA -0.249 57.882 58.200 -0.114 0.000 0.887 375 S CB 1.543 64.684 63.200 -0.099 0.000 1.094 375 S HN 0.687 nan 8.310 nan 0.000 0.474 376 S N 1.034 116.682 115.700 -0.086 0.000 2.593 376 S HA 0.157 4.656 4.470 0.048 0.000 0.236 376 S C 0.727 175.234 174.600 -0.154 0.000 0.991 376 S CA 0.424 58.570 58.200 -0.089 0.000 0.963 376 S CB -0.201 62.967 63.200 -0.054 0.000 0.865 376 S HN 0.892 nan 8.310 nan 0.000 0.488 377 T N -2.118 112.339 114.554 -0.162 0.000 3.252 377 T HA 0.627 5.006 4.350 0.048 0.000 0.286 377 T C 0.865 175.428 174.700 -0.229 0.000 1.013 377 T CA 0.057 62.038 62.100 -0.198 0.000 0.914 377 T CB 0.114 68.888 68.868 -0.158 0.000 1.131 377 T HN 1.264 nan 8.240 nan 0.000 0.529 378 G N 1.127 109.799 108.800 -0.214 0.000 2.566 378 G HA2 -0.005 3.984 3.960 0.048 0.000 0.599 378 G HA3 -0.005 3.984 3.960 0.048 0.000 0.599 378 G C -0.514 174.327 174.900 -0.097 0.000 1.292 378 G CA -0.677 44.323 45.100 -0.167 0.000 0.922 378 G HN 0.448 nan 8.290 nan 0.000 0.514 379 T N 0.292 114.817 114.554 -0.049 0.000 2.870 379 T HA 0.461 4.840 4.350 0.048 0.000 0.300 379 T C 0.442 175.113 174.700 -0.048 0.000 0.989 379 T CA 0.122 62.208 62.100 -0.023 0.000 1.139 379 T CB 1.247 70.124 68.868 0.015 0.000 0.920 379 T HN 1.099 nan 8.240 nan 0.000 0.537 380 V N 5.556 125.446 119.914 -0.041 0.000 2.326 380 V HA 0.285 4.434 4.120 0.048 0.000 0.281 380 V C 0.175 176.271 176.094 0.002 0.000 1.015 380 V CA -0.665 61.616 62.300 -0.032 0.000 0.823 380 V CB 1.056 32.853 31.823 -0.044 0.000 1.009 380 V HN 0.914 nan 8.190 nan 0.000 0.436 381 M N 4.723 124.340 119.600 0.029 0.000 2.557 381 M HA 0.333 4.842 4.480 0.048 0.000 0.328 381 M C 1.053 177.402 176.300 0.082 0.000 1.423 381 M CA 0.246 55.580 55.300 0.056 0.000 1.418 381 M CB 0.282 32.928 32.600 0.076 0.000 1.381 381 M HN 0.795 nan 8.290 nan 0.000 0.467 382 G N 0.922 109.759 108.800 0.062 0.000 2.531 382 G HA2 0.478 4.467 3.960 0.048 0.000 0.253 382 G HA3 0.478 4.467 3.960 0.048 0.000 0.253 382 G C 0.910 175.857 174.900 0.078 0.000 1.439 382 G CA 0.060 45.199 45.100 0.064 0.000 1.056 382 G HN 0.683 nan 8.290 nan 0.000 0.555 383 A N -1.451 121.414 122.820 0.076 0.000 1.978 383 A HA 0.001 4.350 4.320 0.048 0.000 0.220 383 A C 2.550 180.180 177.584 0.077 0.000 1.170 383 A CA 1.953 54.040 52.037 0.083 0.000 0.636 383 A CB -0.751 18.348 19.000 0.164 0.000 0.810 383 A HN 0.483 nan 8.150 nan 0.000 0.448 384 V N 0.469 120.428 119.914 0.075 0.000 2.278 384 V HA -0.312 3.837 4.120 0.048 0.000 0.251 384 V C 2.429 178.571 176.094 0.081 0.000 1.062 384 V CA 2.138 64.481 62.300 0.072 0.000 1.038 384 V CB -0.601 31.264 31.823 0.070 0.000 0.646 384 V HN 0.549 nan 8.190 nan 0.000 0.447 385 I N -0.978 119.659 120.570 0.112 0.000 2.235 385 I HA -0.158 4.041 4.170 0.048 0.000 0.241 385 I C 2.393 178.677 176.117 0.278 0.000 1.085 385 I CA 1.746 63.164 61.300 0.196 0.000 1.378 385 I CB -1.042 37.057 38.000 0.166 0.000 1.076 385 I HN 0.294 nan 8.210 nan 0.000 0.415 386 M N 0.039 119.761 119.600 0.205 0.000 2.296 386 M HA -0.170 4.339 4.480 0.048 0.000 0.265 386 M C 1.980 178.316 176.300 0.061 0.000 1.064 386 M CA 1.356 56.772 55.300 0.194 0.000 1.109 386 M CB -0.439 32.212 32.600 0.085 0.000 1.396 386 M HN 0.221 nan 8.290 nan 0.000 0.430 387 E N 0.169 120.356 120.200 -0.021 0.000 2.204 387 E HA -0.122 4.257 4.350 0.048 0.000 0.195 387 E C 2.014 178.502 176.600 -0.187 0.000 0.990 387 E CA 0.977 57.328 56.400 -0.083 0.000 0.821 387 E CB -0.192 29.491 29.700 -0.028 0.000 0.750 387 E HN 0.611 nan 8.360 nan 0.000 0.477 388 G N -0.112 108.438 108.800 -0.416 0.000 2.744 388 G HA2 -0.040 3.949 3.960 0.048 0.000 0.211 388 G HA3 -0.040 3.949 3.960 0.048 0.000 0.211 388 G C 0.055 174.407 174.900 -0.913 0.000 1.143 388 G CA 0.220 44.808 45.100 -0.853 0.000 0.788 388 G HN -0.010 nan 8.290 nan 0.000 0.534 389 F N -2.408 117.583 119.950 0.068 0.000 2.599 389 F HA 0.443 5.000 4.527 0.049 0.000 0.311 389 F C -0.871 174.962 175.800 0.055 0.000 1.076 389 F CA -2.302 55.751 58.000 0.088 0.000 0.937 389 F CB 1.306 40.418 39.000 0.186 0.000 1.282 389 F HN -0.076 nan 8.300 nan 0.000 0.460 390 Y N 2.569 122.927 120.300 0.097 0.000 2.425 390 Y HA 0.604 5.183 4.550 0.049 0.000 0.347 390 Y C -0.859 174.881 175.900 -0.267 0.000 0.976 390 Y CA -0.895 57.154 58.100 -0.086 0.000 1.190 390 Y CB 0.540 38.939 38.460 -0.102 0.000 1.136 390 Y HN 0.315 nan 8.280 nan 0.000 0.517 391 V N 7.598 127.126 119.914 -0.644 0.000 2.347 391 V HA 0.309 4.458 4.120 0.048 0.000 0.280 391 V C -0.510 174.973 176.094 -1.019 0.000 1.021 391 V CA -0.966 60.792 62.300 -0.903 0.000 0.847 391 V CB 1.165 32.511 31.823 -0.795 0.000 0.990 391 V HN 0.524 nan 8.190 nan 0.000 0.444 392 V N 5.777 125.060 119.914 -1.051 0.000 2.350 392 V HA 0.389 4.538 4.120 0.048 0.000 0.276 392 V C -0.332 175.250 176.094 -0.854 0.000 1.028 392 V CA -0.294 61.526 62.300 -0.800 0.000 0.860 392 V CB 0.992 32.498 31.823 -0.528 0.000 0.990 392 V HN 0.708 nan 8.190 nan 0.000 0.453 393 F N 2.834 122.270 119.950 -0.856 0.000 2.499 393 F HA 0.273 4.829 4.527 0.049 0.000 0.353 393 F C 0.824 176.281 175.800 -0.571 0.000 1.196 393 F CA -0.600 56.843 58.000 -0.929 0.000 1.244 393 F CB 0.226 38.132 39.000 -1.824 0.000 1.577 393 F HN 0.429 nan 8.300 nan 0.000 0.614 394 D N 2.429 122.729 120.400 -0.167 0.000 2.470 394 D HA 0.093 4.762 4.640 0.048 0.000 0.226 394 D C 1.380 177.722 176.300 0.071 0.000 1.196 394 D CA 0.134 54.115 54.000 -0.033 0.000 0.979 394 D CB 0.331 41.123 40.800 -0.014 0.000 1.059 394 D HN 0.418 nan 8.370 nan 0.000 0.515 395 R N 1.955 122.532 120.500 0.128 0.000 2.092 395 R HA -0.042 4.327 4.340 0.048 0.000 0.231 395 R C 2.092 178.518 176.300 0.210 0.000 1.119 395 R CA 1.237 57.496 56.100 0.265 0.000 0.970 395 R CB -0.002 30.484 30.300 0.311 0.000 0.864 395 R HN 0.374 nan 8.270 nan 0.000 0.440 396 A N 1.227 124.138 122.820 0.152 0.000 1.933 396 A HA -0.147 4.202 4.320 0.048 0.000 0.218 396 A C 1.746 179.371 177.584 0.068 0.000 1.175 396 A CA 1.283 53.387 52.037 0.112 0.000 0.628 396 A CB -0.170 18.887 19.000 0.095 0.000 0.814 396 A HN 0.215 nan 8.150 nan 0.000 0.444 397 R N -1.223 119.300 120.500 0.039 0.000 2.468 397 R HA 0.193 4.562 4.340 0.048 0.000 0.280 397 R C -0.516 175.794 176.300 0.018 0.000 0.963 397 R CA -0.075 56.022 56.100 -0.005 0.000 1.083 397 R CB 0.166 30.415 30.300 -0.085 0.000 1.200 397 R HN 0.415 nan 8.270 nan 0.000 0.541 398 K N 1.770 122.217 120.400 0.077 0.000 3.278 398 K HA -0.248 4.101 4.320 0.048 0.000 0.270 398 K C -0.709 175.957 176.600 0.111 0.000 0.955 398 K CA 0.953 57.307 56.287 0.111 0.000 0.723 398 K CB -1.223 31.320 32.500 0.073 0.000 1.382 398 K HN 0.463 nan 8.250 nan 0.000 0.461 399 R N -0.660 119.905 120.500 0.109 0.000 2.739 399 R HA 0.701 5.070 4.340 0.048 0.000 0.271 399 R C -0.985 175.383 176.300 0.112 0.000 1.010 399 R CA -1.162 55.017 56.100 0.131 0.000 0.897 399 R CB 1.368 31.716 30.300 0.080 0.000 1.236 399 R HN 0.066 nan 8.270 nan 0.000 0.466 400 I N 1.165 121.792 120.570 0.094 0.000 2.418 400 I HA 0.416 4.615 4.170 0.048 0.000 0.287 400 I C 0.065 176.006 176.117 -0.293 0.000 1.008 400 I CA -0.857 60.297 61.300 -0.243 0.000 1.104 400 I CB 2.280 40.044 38.000 -0.394 0.000 1.264 400 I HN 0.875 nan 8.210 nan 0.000 0.438 401 G N 5.459 113.852 108.800 -0.678 0.000 2.367 401 G HA2 0.672 4.661 3.960 0.048 0.000 0.314 401 G HA3 0.672 4.661 3.960 0.048 0.000 0.314 401 G C -1.226 173.071 174.900 -1.006 0.000 1.130 401 G CA -0.183 44.230 45.100 -1.145 0.000 0.864 401 G HN 0.351 nan 8.290 nan 0.000 0.486 402 F N 0.736 120.319 119.950 -0.611 0.000 2.529 402 F HA 0.687 5.242 4.527 0.047 0.000 0.320 402 F C 0.392 175.988 175.800 -0.340 0.000 1.118 402 F CA -0.497 57.255 58.000 -0.413 0.000 0.915 402 F CB 2.730 41.531 39.000 -0.332 0.000 1.161 402 F HN 0.699 nan 8.300 nan 0.000 0.445 403 A N 1.917 124.715 122.820 -0.037 0.000 2.515 403 A HA 0.648 4.997 4.320 0.048 0.000 0.298 403 A C -1.295 176.463 177.584 0.291 0.000 1.059 403 A CA -0.891 51.176 52.037 0.050 0.000 0.698 403 A CB 1.577 20.435 19.000 -0.237 0.000 1.289 403 A HN 0.706 nan 8.150 nan 0.000 0.404 404 V N 2.979 123.076 119.914 0.305 0.000 2.509 404 V HA 0.391 4.540 4.120 0.048 0.000 0.297 404 V C 0.735 176.891 176.094 0.103 0.000 1.014 404 V CA 0.761 63.203 62.300 0.236 0.000 1.127 404 V CB 0.020 31.889 31.823 0.077 0.000 0.925 404 V HN 1.432 nan 8.190 nan 0.000 0.480 405 S N 5.690 121.431 115.700 0.068 0.000 2.617 405 S HA 0.574 5.074 4.470 0.048 0.000 0.269 405 S C 1.312 175.871 174.600 -0.068 0.000 1.292 405 S CA -0.174 58.060 58.200 0.057 0.000 1.010 405 S CB 1.601 64.866 63.200 0.108 0.000 0.944 405 S HN 1.594 nan 8.310 nan 0.000 0.536 406 A N 0.416 123.215 122.820 -0.034 0.000 2.070 406 A HA -0.044 4.305 4.320 0.048 0.000 0.220 406 A C 1.769 179.397 177.584 0.073 0.000 1.159 406 A CA 1.145 53.167 52.037 -0.026 0.000 0.656 406 A CB -1.447 17.532 19.000 -0.036 0.000 0.800 406 A HN 1.488 nan 8.150 nan 0.000 0.453 407 c N -0.174 118.475 118.600 0.082 0.000 2.395 407 c HA 0.550 5.150 4.570 0.048 0.000 0.315 407 c C 0.691 174.850 174.090 0.115 0.000 1.399 407 c CA -0.689 55.705 56.329 0.108 0.000 1.788 407 c CB -2.791 39.759 42.510 0.066 0.000 2.564 407 c HN 0.654 nan 8.230 nan 0.000 0.552 408 H N -0.649 118.365 119.070 -0.093 0.000 2.707 408 H HA 0.578 5.160 4.556 0.042 0.000 0.359 408 H C -0.189 175.008 175.328 -0.218 0.000 1.113 408 H CA -0.904 55.028 56.048 -0.195 0.000 1.422 408 H CB 0.639 30.253 29.762 -0.246 0.000 1.443 408 H HN 0.205 nan 8.280 nan 0.000 0.591 409 V N 1.954 121.687 119.914 -0.300 0.000 2.715 409 V HA 0.020 4.169 4.120 0.048 0.000 0.299 409 V C 0.084 175.863 176.094 -0.525 0.000 1.054 409 V CA -0.291 61.815 62.300 -0.322 0.000 1.077 409 V CB 0.214 31.869 31.823 -0.280 0.000 0.972 409 V HN 0.780 nan 8.190 nan 0.000 0.484 410 H N 1.661 120.504 119.070 -0.379 0.000 2.519 410 H HA 0.490 5.064 4.556 0.030 0.000 0.316 410 H C -0.420 174.703 175.328 -0.342 0.000 1.065 410 H CA -0.199 55.630 56.048 -0.364 0.000 1.264 410 H CB 1.208 30.810 29.762 -0.266 0.000 1.413 410 H HN 0.855 nan 8.280 nan 0.000 0.465 411 D N 0.821 121.077 120.400 -0.239 0.000 2.272 411 D HA 0.067 4.736 4.640 0.048 0.000 0.247 411 D C 1.059 177.325 176.300 -0.057 0.000 0.990 411 D CA -0.545 53.323 54.000 -0.219 0.000 0.931 411 D CB 1.227 41.831 40.800 -0.328 0.000 1.195 411 D HN 0.752 nan 8.370 nan 0.000 0.477 412 E N 0.965 121.197 120.200 0.053 0.000 2.107 412 E HA -0.123 4.256 4.350 0.048 0.000 0.191 412 E C 1.052 177.778 176.600 0.209 0.000 0.982 412 E CA 1.031 57.519 56.400 0.145 0.000 0.809 412 E CB -0.298 29.514 29.700 0.187 0.000 0.756 412 E HN 0.574 nan 8.360 nan 0.000 0.459 413 F N -0.412 119.544 119.950 0.009 0.000 2.746 413 F HA 0.530 5.072 4.527 0.024 0.000 0.320 413 F C 0.217 176.025 175.800 0.014 0.000 1.097 413 F CA -0.940 57.070 58.000 0.017 0.000 1.195 413 F CB 0.513 39.527 39.000 0.024 0.000 1.056 413 F HN -0.278 nan 8.300 nan 0.000 0.562 414 R N 0.226 120.436 120.500 -0.483 0.000 2.854 414 R HA 0.744 5.113 4.340 0.048 0.000 0.271 414 R C -1.115 175.036 176.300 -0.249 0.000 0.994 414 R CA -0.764 55.074 56.100 -0.436 0.000 0.945 414 R CB 2.144 32.050 30.300 -0.657 0.000 1.194 414 R HN 0.057 nan 8.270 nan 0.000 0.476 415 T N 0.309 114.766 114.554 -0.162 0.000 2.912 415 T HA 0.470 4.849 4.350 0.048 0.000 0.299 415 T C -0.613 174.052 174.700 -0.058 0.000 1.052 415 T CA -0.837 61.200 62.100 -0.104 0.000 0.996 415 T CB 1.911 70.772 68.868 -0.011 0.000 1.070 415 T HN 0.685 nan 8.240 nan 0.000 0.465 416 A N 1.928 124.718 122.820 -0.050 0.000 2.488 416 A HA 0.665 5.014 4.320 0.048 0.000 0.249 416 A C 0.393 178.058 177.584 0.135 0.000 1.083 416 A CA -0.266 51.775 52.037 0.008 0.000 0.768 416 A CB -0.382 18.528 19.000 -0.150 0.000 1.017 416 A HN 1.240 nan 8.150 nan 0.000 0.496 417 A N 2.123 125.067 122.820 0.206 0.000 2.475 417 A HA 0.667 5.016 4.320 0.048 0.000 0.301 417 A C -0.951 176.725 177.584 0.154 0.000 1.059 417 A CA -0.474 51.664 52.037 0.167 0.000 0.710 417 A CB 1.630 20.670 19.000 0.067 0.000 1.288 417 A HN 1.216 nan 8.150 nan 0.000 0.408 418 V N 2.090 122.070 119.914 0.109 0.000 2.350 418 V HA 0.471 4.621 4.120 0.048 0.000 0.285 418 V C -0.356 175.696 176.094 -0.070 0.000 1.014 418 V CA -0.255 62.040 62.300 -0.009 0.000 0.831 418 V CB 0.784 32.651 31.823 0.073 0.000 1.000 418 V HN 0.937 nan 8.190 nan 0.000 0.433 419 E N 2.572 122.640 120.200 -0.220 0.000 2.288 419 E HA 0.851 5.230 4.350 0.048 0.000 0.268 419 E C 0.037 176.342 176.600 -0.491 0.000 0.885 419 E CA -0.626 55.633 56.400 -0.235 0.000 0.767 419 E CB 2.855 32.558 29.700 0.006 0.000 1.220 419 E HN 0.847 nan 8.360 nan 0.000 0.427 420 G N 1.653 110.023 108.800 -0.717 0.000 2.488 420 G HA2 0.417 4.407 3.960 0.048 0.000 0.301 420 G HA3 0.417 4.407 3.960 0.048 0.000 0.301 420 G C -2.890 171.744 174.900 -0.444 0.000 1.339 420 G CA -0.798 43.767 45.100 -0.892 0.000 0.803 420 G HN 0.375 nan 8.290 nan 0.000 0.482 421 P HA 0.700 nan 4.420 nan 0.000 0.278 421 P C -1.420 175.712 177.300 -0.281 0.000 1.258 421 P CA -0.344 62.675 63.100 -0.135 0.000 0.811 421 P CB 1.098 32.891 31.700 0.155 0.000 1.063 422 F N -0.987 118.965 119.950 0.003 0.000 2.561 422 F HA 0.332 4.886 4.527 0.046 0.000 0.321 422 F C 0.136 175.969 175.800 0.055 0.000 1.065 422 F CA -0.919 57.109 58.000 0.047 0.000 0.934 422 F CB 1.791 40.862 39.000 0.118 0.000 1.215 422 F HN -0.021 nan 8.300 nan 0.000 0.471 423 V N 0.818 120.861 119.914 0.214 0.000 2.546 423 V HA 0.582 4.731 4.120 0.048 0.000 0.284 423 V C -0.396 175.767 176.094 0.115 0.000 1.050 423 V CA -0.421 61.959 62.300 0.133 0.000 0.981 423 V CB 1.005 32.877 31.823 0.081 0.000 0.990 423 V HN 0.804 nan 8.190 nan 0.000 0.474 424 T N 5.457 120.060 114.554 0.081 0.000 3.186 424 T HA 0.467 4.846 4.350 0.048 0.000 0.320 424 T C -0.460 174.261 174.700 0.035 0.000 0.955 424 T CA -0.479 61.643 62.100 0.036 0.000 1.030 424 T CB 0.762 69.641 68.868 0.018 0.000 1.013 424 T HN 0.437 nan 8.240 nan 0.000 0.454 425 L N 2.576 123.812 121.223 0.021 0.000 2.436 425 L HA 0.341 4.710 4.340 0.048 0.000 0.265 425 L C 0.345 177.224 176.870 0.016 0.000 1.168 425 L CA -0.382 54.470 54.840 0.020 0.000 0.815 425 L CB 0.172 42.240 42.059 0.014 0.000 1.109 425 L HN 0.702 nan 8.230 nan 0.000 0.462 426 D N 1.695 122.107 120.400 0.019 0.000 2.723 426 D HA -0.224 4.445 4.640 0.048 0.000 0.236 426 D C 1.077 177.390 176.300 0.022 0.000 1.138 426 D CA 0.749 54.759 54.000 0.017 0.000 0.676 426 D CB -0.576 40.228 40.800 0.008 0.000 1.069 426 D HN 0.636 nan 8.370 nan 0.000 0.430 427 M N -0.558 119.061 119.600 0.032 0.000 2.279 427 M HA -0.178 4.331 4.480 0.048 0.000 0.264 427 M C 1.980 178.306 176.300 0.045 0.000 1.062 427 M CA 1.409 56.733 55.300 0.040 0.000 1.099 427 M CB -0.067 32.563 32.600 0.051 0.000 1.394 427 M HN -0.069 nan 8.290 nan 0.000 0.426 428 E N 0.553 120.777 120.200 0.039 0.000 2.358 428 E HA -0.126 4.253 4.350 0.048 0.000 0.195 428 E C 1.024 177.644 176.600 0.033 0.000 1.010 428 E CA 0.808 57.231 56.400 0.038 0.000 0.856 428 E CB 0.012 29.730 29.700 0.031 0.000 0.795 428 E HN 0.326 nan 8.360 nan 0.000 0.504 429 D N -1.256 119.160 120.400 0.026 0.000 2.348 429 D HA -0.070 4.599 4.640 0.048 0.000 0.216 429 D C 1.055 177.375 176.300 0.033 0.000 0.970 429 D CA 0.405 54.417 54.000 0.020 0.000 0.889 429 D CB -0.092 40.713 40.800 0.008 0.000 0.912 429 D HN 0.292 nan 8.370 nan 0.000 0.524 430 c N 0.448 119.077 118.600 0.049 0.000 2.495 430 c HA 0.236 4.835 4.570 0.048 0.000 0.275 430 c C 1.637 175.792 174.090 0.108 0.000 1.392 430 c CA -0.345 56.026 56.329 0.070 0.000 1.766 430 c CB -0.838 41.721 42.510 0.081 0.000 1.933 430 c HN 0.223 nan 8.230 nan 0.000 0.519 431 G N -0.555 108.307 108.800 0.104 0.000 2.378 431 G HA2 0.350 4.339 3.960 0.048 0.000 0.255 431 G HA3 0.350 4.339 3.960 0.048 0.000 0.255 431 G C -0.858 174.141 174.900 0.163 0.000 1.270 431 G CA 0.081 45.263 45.100 0.136 0.000 0.876 431 G HN 0.449 nan 8.290 nan 0.000 0.521 432 Y N 3.243 123.599 120.300 0.093 0.000 2.319 432 Y HA 0.315 4.894 4.550 0.048 0.000 0.328 432 Y C 0.399 176.349 175.900 0.083 0.000 1.133 432 Y CA -0.452 57.711 58.100 0.105 0.000 1.265 432 Y CB 0.666 39.225 38.460 0.165 0.000 1.218 432 Y HN 0.494 nan 8.280 nan 0.000 0.508 433 N N 0.000 118.362 118.700 -0.564 0.000 1.763 433 N HA 0.000 4.769 4.740 0.048 0.000 0.220 433 N CA 0.000 52.791 53.050 -0.431 0.000 0.885 433 N CB 0.000 38.348 38.487 -0.231 0.000 1.341 433 N HN 0.000 nan 8.380 nan 0.000 0.667