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 3n4l_1_A DATA FIRST_RESID 4 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGX XXXXXXXXXX XSVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VcWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEDVXXSQD DcYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYNI 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.576 174.600 -0.040 0.000 1.055 4 S CA 0.000 58.048 58.200 -0.253 0.000 1.107 4 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 5 F N 0.327 120.314 119.950 0.062 0.000 2.558 5 F HA 0.119 4.652 4.527 0.010 0.000 0.298 5 F C 2.261 178.100 175.800 0.064 0.000 1.119 5 F CA 0.360 58.406 58.000 0.077 0.000 1.451 5 F CB -0.676 38.385 39.000 0.101 0.000 1.091 5 F HN 0.472 nan 8.300 nan 0.000 0.563 6 V N 0.941 120.970 119.914 0.191 0.000 2.568 6 V HA -0.255 3.870 4.120 0.009 0.000 0.253 6 V C 1.765 177.926 176.094 0.113 0.000 1.072 6 V CA 2.007 64.382 62.300 0.124 0.000 1.084 6 V CB -0.358 31.505 31.823 0.067 0.000 0.676 6 V HN 0.379 nan 8.190 nan 0.000 0.469 7 E N -0.639 119.625 120.200 0.107 0.000 2.472 7 E HA -0.129 4.226 4.350 0.009 0.000 0.200 7 E C 1.762 178.439 176.600 0.129 0.000 1.046 7 E CA 0.951 57.398 56.400 0.078 0.000 0.871 7 E CB -0.133 29.586 29.700 0.033 0.000 0.806 7 E HN 0.598 nan 8.360 nan 0.000 0.533 8 M N 0.541 120.239 119.600 0.164 0.000 2.337 8 M HA 0.107 4.593 4.480 0.009 0.000 0.256 8 M C 0.219 176.603 176.300 0.140 0.000 1.075 8 M CA -0.044 55.358 55.300 0.169 0.000 1.024 8 M CB 1.053 33.755 32.600 0.170 0.000 1.429 8 M HN -0.145 nan 8.290 nan 0.000 0.497 9 V N 1.930 121.921 119.914 0.129 0.000 2.843 9 V HA -0.027 4.098 4.120 0.009 0.000 0.305 9 V C 0.428 176.572 176.094 0.083 0.000 1.065 9 V CA -0.063 62.293 62.300 0.093 0.000 1.116 9 V CB 0.267 32.136 31.823 0.078 0.000 0.968 9 V HN 0.483 nan 8.190 nan 0.000 0.487 10 D N 2.581 123.012 120.400 0.053 0.000 2.701 10 D HA -0.178 4.468 4.640 0.009 0.000 0.235 10 D C 0.823 177.125 176.300 0.004 0.000 1.155 10 D CA 1.255 55.272 54.000 0.028 0.000 0.649 10 D CB -0.840 39.976 40.800 0.026 0.000 1.050 10 D HN 0.954 nan 8.370 nan 0.000 0.425 11 N N -0.218 118.488 118.700 0.010 0.000 2.322 11 N HA 0.018 4.764 4.740 0.009 0.000 0.194 11 N C 0.297 175.759 175.510 -0.081 0.000 1.126 11 N CA 0.106 53.132 53.050 -0.039 0.000 0.845 11 N CB 0.220 38.738 38.487 0.051 0.000 0.976 11 N HN 0.333 nan 8.380 nan 0.000 0.475 12 L N 0.013 121.190 121.223 -0.078 0.000 2.365 12 L HA 0.614 4.959 4.340 0.009 0.000 0.273 12 L C 0.120 176.867 176.870 -0.205 0.000 1.000 12 L CA -0.927 53.835 54.840 -0.129 0.000 0.819 12 L CB 1.821 43.873 42.059 -0.011 0.000 1.284 12 L HN -0.107 nan 8.230 nan 0.000 0.418 13 R N 1.042 121.213 120.500 -0.548 0.000 2.922 13 R HA 0.916 5.262 4.340 0.009 0.000 0.256 13 R C -0.495 175.287 176.300 -0.864 0.000 1.138 13 R CA -0.939 54.797 56.100 -0.606 0.000 0.995 13 R CB 2.096 32.093 30.300 -0.505 0.000 1.226 13 R HN 0.839 nan 8.270 nan 0.000 0.481 14 G N 0.295 108.819 108.800 -0.460 0.000 2.368 14 G HA2 0.289 4.255 3.960 0.009 0.000 0.293 14 G HA3 0.289 4.255 3.960 0.009 0.000 0.293 14 G C -1.573 173.277 174.900 -0.083 0.000 1.467 14 G CA -0.711 44.277 45.100 -0.186 0.000 0.804 14 G HN 0.108 nan 8.290 nan 0.000 0.535 15 K N 0.346 120.751 120.400 0.009 0.000 2.087 15 K HA 0.630 4.956 4.320 0.009 0.000 0.255 15 K C 0.623 177.186 176.600 -0.061 0.000 0.988 15 K CA -0.614 55.663 56.287 -0.017 0.000 0.915 15 K CB 1.601 34.109 32.500 0.013 0.000 1.043 15 K HN 0.557 nan 8.250 nan 0.000 0.457 16 S N 0.070 115.747 115.700 -0.039 0.000 2.546 16 S HA 0.230 4.705 4.470 0.009 0.000 0.290 16 S C 1.222 175.823 174.600 0.001 0.000 1.290 16 S CA 1.316 59.503 58.200 -0.021 0.000 1.069 16 S CB -0.474 62.735 63.200 0.016 0.000 0.846 16 S HN 0.789 nan 8.310 nan 0.000 0.495 17 G N 4.006 112.814 108.800 0.012 0.000 2.234 17 G HA2 -0.273 3.692 3.960 0.009 0.000 0.260 17 G HA3 -0.273 3.692 3.960 0.009 0.000 0.260 17 G C 0.464 175.396 174.900 0.053 0.000 0.987 17 G CA 0.710 45.833 45.100 0.039 0.000 0.625 17 G HN 0.739 nan 8.290 nan 0.000 0.532 18 Q N 0.151 119.984 119.800 0.054 0.000 2.198 18 Q HA 0.480 4.826 4.340 0.009 0.000 0.209 18 Q C 1.156 177.264 176.000 0.181 0.000 0.848 18 Q CA 0.326 56.218 55.803 0.149 0.000 0.974 18 Q CB 1.039 29.876 28.738 0.165 0.000 1.115 18 Q HN 1.663 nan 8.270 nan 0.000 0.494 19 G N 0.543 109.357 108.800 0.022 0.000 2.757 19 G HA2 -0.264 3.702 3.960 0.009 0.000 0.638 19 G HA3 -0.264 3.702 3.960 0.009 0.000 0.638 19 G C -1.262 173.573 174.900 -0.109 0.000 1.344 19 G CA -0.926 44.175 45.100 0.000 0.000 0.855 19 G HN 0.163 nan 8.290 nan 0.000 0.537 20 Y N -0.163 120.081 120.300 -0.093 0.000 2.446 20 Y HA 0.703 5.258 4.550 0.009 0.000 0.338 20 Y C 0.622 176.454 175.900 -0.112 0.000 1.055 20 Y CA -0.255 57.770 58.100 -0.125 0.000 1.101 20 Y CB 1.926 40.303 38.460 -0.138 0.000 1.221 20 Y HN 0.822 nan 8.280 nan 0.000 0.460 21 Y N -0.587 119.736 120.300 0.037 0.000 2.545 21 Y HA 0.831 5.387 4.550 0.009 0.000 0.348 21 Y C -1.716 174.186 175.900 0.003 0.000 1.002 21 Y CA -1.687 56.403 58.100 -0.016 0.000 1.039 21 Y CB 0.997 39.471 38.460 0.024 0.000 1.271 21 Y HN 0.414 nan 8.280 nan 0.000 0.467 22 V N 2.122 122.125 119.914 0.148 0.000 2.680 22 V HA 0.335 4.461 4.120 0.009 0.000 0.309 22 V C -0.623 175.545 176.094 0.123 0.000 1.052 22 V CA -0.882 61.459 62.300 0.069 0.000 0.908 22 V CB 1.763 33.578 31.823 -0.013 0.000 1.001 22 V HN 0.965 nan 8.190 nan 0.000 0.431 23 E N 5.574 125.833 120.200 0.099 0.000 2.344 23 E HA 0.346 4.701 4.350 0.009 0.000 0.270 23 E C -0.794 175.845 176.600 0.065 0.000 1.021 23 E CA -0.014 56.442 56.400 0.093 0.000 0.887 23 E CB 0.634 30.378 29.700 0.073 0.000 0.997 23 E HN 0.593 nan 8.360 nan 0.000 0.429 24 M N 2.372 122.007 119.600 0.057 0.000 2.619 24 M HA 0.297 4.783 4.480 0.009 0.000 0.297 24 M C -0.294 176.037 176.300 0.051 0.000 1.229 24 M CA -0.988 54.331 55.300 0.032 0.000 0.860 24 M CB 2.278 34.878 32.600 0.000 0.000 1.741 24 M HN 0.527 nan 8.290 nan 0.000 0.462 25 T N -0.254 114.330 114.554 0.050 0.000 2.912 25 T HA 0.834 5.189 4.350 0.009 0.000 0.288 25 T C -0.816 173.921 174.700 0.060 0.000 1.030 25 T CA -0.642 61.492 62.100 0.058 0.000 1.020 25 T CB 1.475 70.381 68.868 0.063 0.000 1.056 25 T HN 0.479 nan 8.240 nan 0.000 0.480 26 V N 1.288 121.234 119.914 0.053 0.000 2.789 26 V HA 0.900 5.026 4.120 0.009 0.000 0.311 26 V C 0.963 177.135 176.094 0.130 0.000 1.073 26 V CA -0.024 62.304 62.300 0.046 0.000 0.921 26 V CB 0.710 32.436 31.823 -0.162 0.000 1.009 26 V HN 1.679 nan 8.190 nan 0.000 0.426 27 G N 3.276 112.175 108.800 0.165 0.000 2.796 27 G HA2 -0.010 3.956 3.960 0.009 0.000 0.571 27 G HA3 -0.010 3.956 3.960 0.009 0.000 0.571 27 G C -0.413 174.569 174.900 0.137 0.000 1.370 27 G CA -0.239 44.984 45.100 0.206 0.000 0.856 27 G HN 1.215 nan 8.290 nan 0.000 0.538 28 S N 2.386 118.161 115.700 0.124 0.000 2.707 28 S HA 0.681 5.157 4.470 0.009 0.000 0.303 28 S C -2.224 172.418 174.600 0.069 0.000 1.132 28 S CA -0.624 57.627 58.200 0.085 0.000 1.046 28 S CB 2.632 65.877 63.200 0.074 0.000 1.004 28 S HN 0.806 nan 8.310 nan 0.000 0.483 29 P HA 0.153 nan 4.420 nan 0.000 0.267 29 P C -2.809 174.531 177.300 0.066 0.000 1.201 29 P CA -1.162 61.968 63.100 0.050 0.000 0.775 29 P CB -0.885 30.836 31.700 0.034 0.000 0.854 30 P HA 0.041 nan 4.420 nan 0.000 0.262 30 P C -0.355 176.985 177.300 0.067 0.000 1.182 30 P CA 0.811 63.952 63.100 0.068 0.000 0.761 30 P CB 0.186 31.919 31.700 0.056 0.000 0.795 31 Q N 1.465 121.315 119.800 0.083 0.000 2.322 31 Q HA 0.351 4.697 4.340 0.009 0.000 0.265 31 Q C -0.402 175.634 176.000 0.060 0.000 0.985 31 Q CA -0.475 55.375 55.803 0.077 0.000 0.849 31 Q CB 1.552 30.370 28.738 0.134 0.000 1.274 31 Q HN 0.294 nan 8.270 nan 0.000 0.449 32 T N 3.864 118.445 114.554 0.045 0.000 2.744 32 T HA 0.514 4.870 4.350 0.009 0.000 0.291 32 T C -0.351 174.371 174.700 0.036 0.000 0.957 32 T CA -0.238 61.888 62.100 0.043 0.000 1.002 32 T CB 0.183 69.075 68.868 0.041 0.000 0.919 32 T HN 0.297 nan 8.240 nan 0.000 0.468 33 L N 3.466 124.714 121.223 0.041 0.000 2.354 33 L HA 0.564 4.910 4.340 0.009 0.000 0.264 33 L C -0.008 176.893 176.870 0.051 0.000 1.008 33 L CA -1.328 53.534 54.840 0.038 0.000 0.819 33 L CB 1.660 43.741 42.059 0.036 0.000 1.339 33 L HN 0.391 nan 8.230 nan 0.000 0.420 34 N N 2.292 121.010 118.700 0.030 0.000 2.422 34 N HA 0.392 5.138 4.740 0.009 0.000 0.264 34 N C -0.894 174.687 175.510 0.118 0.000 1.063 34 N CA -0.254 52.825 53.050 0.048 0.000 0.959 34 N CB 1.208 39.565 38.487 -0.216 0.000 1.087 34 N HN 0.276 nan 8.380 nan 0.000 0.483 35 I N 2.475 123.129 120.570 0.141 0.000 2.404 35 I HA 0.311 4.486 4.170 0.009 0.000 0.293 35 I C 0.434 176.565 176.117 0.023 0.000 0.992 35 I CA -0.872 60.490 61.300 0.103 0.000 1.149 35 I CB 1.398 39.473 38.000 0.125 0.000 1.315 35 I HN 0.299 nan 8.210 nan 0.000 0.446 36 L N 6.862 127.976 121.223 -0.181 0.000 2.397 36 L HA 0.388 4.734 4.340 0.009 0.000 0.271 36 L C -0.604 176.120 176.870 -0.243 0.000 1.148 36 L CA -0.264 54.335 54.840 -0.402 0.000 0.825 36 L CB 1.235 42.602 42.059 -1.153 0.000 1.117 36 L HN 0.296 nan 8.230 nan 0.000 0.456 37 V N 4.506 124.307 119.914 -0.188 0.000 2.318 37 V HA 0.255 4.381 4.120 0.009 0.000 0.271 37 V C -0.686 175.309 176.094 -0.165 0.000 1.030 37 V CA -0.308 61.890 62.300 -0.170 0.000 0.844 37 V CB 1.130 32.859 31.823 -0.156 0.000 1.015 37 V HN 0.705 nan 8.190 nan 0.000 0.460 38 D N 3.096 123.410 120.400 -0.143 0.000 2.425 38 D HA 0.293 4.939 4.640 0.009 0.000 0.240 38 D C 1.034 177.301 176.300 -0.056 0.000 1.080 38 D CA -0.201 53.753 54.000 -0.077 0.000 0.836 38 D CB 2.089 42.880 40.800 -0.015 0.000 1.125 38 D HN 0.546 nan 8.370 nan 0.000 0.525 39 T N -0.044 114.477 114.554 -0.055 0.000 3.107 39 T HA 0.202 4.557 4.350 0.009 0.000 0.249 39 T C 1.364 176.196 174.700 0.220 0.000 1.096 39 T CA 0.137 62.251 62.100 0.024 0.000 1.012 39 T CB 0.206 68.954 68.868 -0.199 0.000 0.977 39 T HN 0.296 nan 8.240 nan 0.000 0.527 40 G N 0.944 109.848 108.800 0.174 0.000 3.434 40 G HA2 0.489 4.454 3.960 0.009 0.000 0.258 40 G HA3 0.489 4.454 3.960 0.009 0.000 0.258 40 G C 0.132 175.223 174.900 0.317 0.000 1.128 40 G CA 0.088 45.339 45.100 0.253 0.000 0.792 40 G HN 0.829 nan 8.290 nan 0.000 0.539 41 S N -2.334 113.498 115.700 0.220 0.000 2.636 41 S HA 0.531 5.006 4.470 0.009 0.000 0.266 41 S C -0.221 174.437 174.600 0.096 0.000 1.147 41 S CA -0.319 57.978 58.200 0.163 0.000 0.815 41 S CB 1.373 64.750 63.200 0.295 0.000 1.119 41 S HN -0.065 nan 8.310 nan 0.000 0.470 42 S N 0.277 116.020 115.700 0.071 0.000 2.749 42 S HA 0.411 4.887 4.470 0.009 0.000 0.246 42 S C -0.498 174.191 174.600 0.149 0.000 1.023 42 S CA -0.422 57.822 58.200 0.074 0.000 1.012 42 S CB -0.539 62.673 63.200 0.020 0.000 0.942 42 S HN 0.636 nan 8.310 nan 0.000 0.531 43 N N 0.971 119.801 118.700 0.217 0.000 2.342 43 N HA 0.431 5.177 4.740 0.009 0.000 0.293 43 N C -1.409 174.324 175.510 0.373 0.000 1.026 43 N CA -0.472 52.756 53.050 0.296 0.000 0.857 43 N CB 1.282 39.980 38.487 0.351 0.000 1.256 43 N HN 0.246 nan 8.380 nan 0.000 0.484 44 F N 2.626 122.672 119.950 0.159 0.000 2.390 44 F HA 0.619 5.151 4.527 0.009 0.000 0.361 44 F C -0.270 175.547 175.800 0.029 0.000 1.124 44 F CA -0.614 57.432 58.000 0.077 0.000 1.149 44 F CB 0.285 39.325 39.000 0.068 0.000 1.160 44 F HN 0.428 nan 8.300 nan 0.000 0.501 45 A N 5.898 128.524 122.820 -0.323 0.000 2.386 45 A HA 0.784 5.110 4.320 0.009 0.000 0.311 45 A C -1.329 175.912 177.584 -0.570 0.000 1.068 45 A CA -0.541 51.136 52.037 -0.599 0.000 0.743 45 A CB 1.686 20.102 19.000 -0.974 0.000 1.258 45 A HN 0.880 nan 8.150 nan 0.000 0.429 46 V N -0.660 118.952 119.914 -0.502 0.000 2.925 46 V HA 0.926 5.051 4.120 0.009 0.000 0.311 46 V C 0.330 176.393 176.094 -0.052 0.000 1.104 46 V CA -0.279 61.875 62.300 -0.243 0.000 0.954 46 V CB 1.300 32.920 31.823 -0.338 0.000 1.022 46 V HN 1.577 nan 8.190 nan 0.000 0.427 47 G N 1.227 110.103 108.800 0.127 0.000 2.365 47 G HA2 0.553 4.519 3.960 0.009 0.000 0.249 47 G HA3 0.553 4.519 3.960 0.009 0.000 0.249 47 G C 0.474 175.473 174.900 0.166 0.000 1.288 47 G CA 0.078 45.273 45.100 0.158 0.000 0.887 47 G HN 1.870 nan 8.290 nan 0.000 0.524 48 A N 1.211 124.100 122.820 0.115 0.000 2.603 48 A HA 0.784 5.110 4.320 0.009 0.000 0.277 48 A C 0.699 178.257 177.584 -0.043 0.000 1.158 48 A CA 0.714 52.856 52.037 0.175 0.000 0.962 48 A CB 0.116 19.209 19.000 0.154 0.000 1.189 48 A HN 1.854 nan 8.150 nan 0.000 0.552 49 A N -0.048 122.503 122.820 -0.450 0.000 2.604 49 A HA 0.728 5.053 4.320 0.009 0.000 0.295 49 A C -3.262 173.753 177.584 -0.948 0.000 1.067 49 A CA -1.302 50.303 52.037 -0.720 0.000 0.683 49 A CB 0.472 19.321 19.000 -0.251 0.000 1.281 49 A HN 0.012 nan 8.150 nan 0.000 0.407 50 P HA 0.237 nan 4.420 nan 0.000 0.270 50 P C -0.622 176.554 177.300 -0.207 0.000 1.216 50 P CA 0.559 63.386 63.100 -0.456 0.000 0.788 50 P CB 0.198 31.770 31.700 -0.213 0.000 0.883 51 H N 0.709 119.631 119.070 -0.246 0.000 3.094 51 H HA 0.116 4.677 4.556 0.009 0.000 0.335 51 H C -2.301 172.915 175.328 -0.186 0.000 1.254 51 H CA -1.188 54.731 56.048 -0.214 0.000 1.240 51 H CB 1.872 31.479 29.762 -0.257 0.000 1.936 51 H HN 0.186 nan 8.280 nan 0.000 0.536 52 P HA 0.018 nan 4.420 nan 0.000 0.230 52 P C 1.004 178.405 177.300 0.168 0.000 1.158 52 P CA 0.932 63.924 63.100 -0.179 0.000 0.769 52 P CB 0.100 31.582 31.700 -0.364 0.000 0.807 53 F N -1.142 118.876 119.950 0.114 0.000 2.717 53 F HA 0.193 4.725 4.527 0.009 0.000 0.297 53 F C 1.306 176.827 175.800 -0.465 0.000 1.113 53 F CA -0.590 57.334 58.000 -0.127 0.000 1.319 53 F CB 0.483 39.480 39.000 -0.004 0.000 1.097 53 F HN -0.295 nan 8.300 nan 0.000 0.595 54 L N 1.867 122.950 121.223 -0.234 0.000 2.361 54 L HA 0.036 4.381 4.340 0.009 0.000 0.278 54 L C 1.092 177.814 176.870 -0.246 0.000 1.113 54 L CA -0.050 54.549 54.840 -0.402 0.000 0.849 54 L CB 0.523 42.337 42.059 -0.408 0.000 1.155 54 L HN 0.193 nan 8.230 nan 0.000 0.452 55 H N 4.117 123.130 119.070 -0.096 0.000 2.544 55 H HA 0.128 4.689 4.556 0.009 0.000 0.269 55 H C 0.459 175.773 175.328 -0.022 0.000 0.970 55 H CA 0.324 56.342 56.048 -0.051 0.000 1.219 55 H CB 0.466 30.182 29.762 -0.077 0.000 1.421 55 H HN 0.597 nan 8.280 nan 0.000 0.555 56 R N -1.074 119.475 120.500 0.081 0.000 2.741 56 R HA 0.382 4.728 4.340 0.009 0.000 0.274 56 R C -1.753 174.618 176.300 0.119 0.000 1.029 56 R CA -0.931 55.197 56.100 0.047 0.000 0.880 56 R CB 1.757 32.049 30.300 -0.014 0.000 1.264 56 R HN 0.017 nan 8.270 nan 0.000 0.465 57 Y N -2.285 118.000 120.300 -0.024 0.000 2.818 57 Y HA 0.520 5.076 4.550 0.010 0.000 0.341 57 Y C -2.159 173.785 175.900 0.074 0.000 1.283 57 Y CA -1.556 56.541 58.100 -0.004 0.000 1.075 57 Y CB 0.672 39.105 38.460 -0.045 0.000 1.370 57 Y HN 0.649 nan 8.280 nan 0.000 0.448 58 Y N 2.698 123.102 120.300 0.173 0.000 2.326 58 Y HA 0.541 5.097 4.550 0.009 0.000 0.337 58 Y C -0.867 175.084 175.900 0.084 0.000 1.023 58 Y CA -0.955 57.178 58.100 0.055 0.000 1.143 58 Y CB 1.456 39.947 38.460 0.052 0.000 1.183 58 Y HN 0.632 nan 8.280 nan 0.000 0.485 59 Q N 6.970 126.574 119.800 -0.326 0.000 2.571 59 Q HA 0.318 4.664 4.340 0.009 0.000 0.243 59 Q C 0.758 176.437 176.000 -0.535 0.000 1.055 59 Q CA -0.519 55.077 55.803 -0.345 0.000 0.815 59 Q CB 1.203 29.804 28.738 -0.229 0.000 1.151 59 Q HN 0.831 nan 8.270 nan 0.000 0.519 60 R N 1.274 121.277 120.500 -0.829 0.000 2.133 60 R HA -0.271 4.075 4.340 0.009 0.000 0.247 60 R C 2.257 178.238 176.300 -0.531 0.000 1.151 60 R CA 2.032 57.609 56.100 -0.872 0.000 0.971 60 R CB -0.064 29.515 30.300 -1.202 0.000 0.866 60 R HN 0.638 nan 8.270 nan 0.000 0.447 61 Q N 1.340 120.908 119.800 -0.387 0.000 2.077 61 Q HA -0.209 4.137 4.340 0.009 0.000 0.206 61 Q C 1.714 177.628 176.000 -0.142 0.000 0.989 61 Q CA 1.762 57.428 55.803 -0.229 0.000 0.853 61 Q CB -0.559 28.083 28.738 -0.160 0.000 0.907 61 Q HN 0.460 nan 8.270 nan 0.000 0.418 62 L N 1.614 122.757 121.223 -0.132 0.000 2.675 62 L HA 0.181 4.526 4.340 0.009 0.000 0.239 62 L C 1.012 177.870 176.870 -0.021 0.000 1.151 62 L CA 0.013 54.813 54.840 -0.067 0.000 0.905 62 L CB -0.054 41.965 42.059 -0.067 0.000 1.057 62 L HN 0.018 nan 8.230 nan 0.000 0.435 63 S N -0.400 115.295 115.700 -0.010 0.000 2.448 63 S HA 0.206 4.682 4.470 0.009 0.000 0.320 63 S C 1.283 175.944 174.600 0.101 0.000 1.071 63 S CA -0.505 57.744 58.200 0.082 0.000 1.113 63 S CB 1.094 64.403 63.200 0.182 0.000 0.972 63 S HN 0.345 nan 8.310 nan 0.000 0.465 64 S N 3.216 118.966 115.700 0.084 0.000 2.465 64 S HA -0.105 4.371 4.470 0.009 0.000 0.241 64 S C 1.240 175.904 174.600 0.107 0.000 1.000 64 S CA 1.337 59.585 58.200 0.081 0.000 0.964 64 S CB -0.713 62.522 63.200 0.058 0.000 0.763 64 S HN 0.847 nan 8.310 nan 0.000 0.512 65 T N -2.064 112.572 114.554 0.135 0.000 3.129 65 T HA 0.278 4.634 4.350 0.009 0.000 0.267 65 T C 0.031 174.834 174.700 0.173 0.000 1.018 65 T CA -0.714 61.464 62.100 0.131 0.000 0.903 65 T CB -0.610 68.320 68.868 0.104 0.000 1.067 65 T HN 0.413 nan 8.240 nan 0.000 0.549 66 Y N 2.875 123.232 120.300 0.095 0.000 2.597 66 Y HA 0.379 4.934 4.550 0.009 0.000 0.336 66 Y C 0.295 176.242 175.900 0.078 0.000 1.216 66 Y CA -0.362 57.803 58.100 0.108 0.000 1.463 66 Y CB 0.438 38.948 38.460 0.083 0.000 1.303 66 Y HN 0.051 nan 8.280 nan 0.000 0.576 67 R N 4.283 124.440 120.500 -0.572 0.000 2.564 67 R HA 0.179 4.524 4.340 0.009 0.000 0.284 67 R C -1.788 174.127 176.300 -0.642 0.000 1.031 67 R CA -1.026 54.839 56.100 -0.392 0.000 0.904 67 R CB 1.492 31.695 30.300 -0.161 0.000 1.199 67 R HN 0.659 nan 8.270 nan 0.000 0.443 68 D N 2.696 122.894 120.400 -0.337 0.000 2.177 68 D HA 0.208 4.853 4.640 0.009 0.000 0.247 68 D C 0.398 176.654 176.300 -0.073 0.000 1.063 68 D CA -0.327 53.560 54.000 -0.190 0.000 0.867 68 D CB 1.597 42.459 40.800 0.103 0.000 1.168 68 D HN 0.444 nan 8.370 nan 0.000 0.445 69 L N 2.931 124.132 121.223 -0.035 0.000 2.693 69 L HA 0.234 4.579 4.340 0.009 0.000 0.235 69 L C 0.592 177.480 176.870 0.031 0.000 1.127 69 L CA -0.260 54.580 54.840 0.000 0.000 0.914 69 L CB 0.057 42.121 42.059 0.007 0.000 1.193 69 L HN 0.340 nan 8.230 nan 0.000 0.502 70 R N 1.589 122.120 120.500 0.051 0.000 3.022 70 R HA -0.188 4.157 4.340 0.009 0.000 0.248 70 R C -0.521 175.812 176.300 0.056 0.000 0.874 70 R CA 0.695 56.830 56.100 0.060 0.000 0.626 70 R CB -1.835 28.494 30.300 0.049 0.000 1.255 70 R HN 0.342 nan 8.270 nan 0.000 0.496 71 K N -0.271 120.170 120.400 0.068 0.000 2.550 71 K HA 0.349 4.675 4.320 0.009 0.000 0.252 71 K C 0.195 176.848 176.600 0.089 0.000 0.943 71 K CA -0.108 56.220 56.287 0.068 0.000 0.806 71 K CB 2.252 34.791 32.500 0.064 0.000 1.289 71 K HN 0.323 nan 8.250 nan 0.000 0.435 72 G N 0.892 109.744 108.800 0.086 0.000 2.599 72 G HA2 0.512 4.478 3.960 0.009 0.000 0.264 72 G HA3 0.512 4.478 3.960 0.009 0.000 0.264 72 G C -1.004 173.970 174.900 0.123 0.000 1.200 72 G CA -0.319 44.847 45.100 0.110 0.000 0.896 72 G HN 0.346 nan 8.290 nan 0.000 0.536 73 V N -0.011 120.003 119.914 0.167 0.000 3.120 73 V HA 0.762 4.888 4.120 0.009 0.000 0.303 73 V C -2.059 174.129 176.094 0.157 0.000 1.238 73 V CA -1.039 61.355 62.300 0.157 0.000 1.008 73 V CB 2.007 33.943 31.823 0.189 0.000 1.064 73 V HN 0.899 nan 8.190 nan 0.000 0.434 74 Y N 4.089 124.296 120.300 -0.155 0.000 2.457 74 Y HA 0.819 5.375 4.550 0.009 0.000 0.343 74 Y C -1.459 174.090 175.900 -0.586 0.000 0.994 74 Y CA -0.601 57.303 58.100 -0.326 0.000 1.031 74 Y CB 2.291 40.633 38.460 -0.196 0.000 1.246 74 Y HN 0.543 nan 8.280 nan 0.000 0.449 75 V N 7.829 126.658 119.914 -1.808 0.000 2.567 75 V HA 0.453 4.579 4.120 0.009 0.000 0.298 75 V C -2.621 172.473 176.094 -1.666 0.000 1.047 75 V CA -1.600 59.703 62.300 -1.662 0.000 0.880 75 V CB 2.033 32.868 31.823 -1.645 0.000 1.009 75 V HN 0.650 nan 8.190 nan 0.000 0.429 76 P HA 0.573 nan 4.420 nan 0.000 0.296 76 P C -1.377 175.551 177.300 -0.621 0.000 1.301 76 P CA -0.339 62.340 63.100 -0.702 0.000 0.862 76 P CB 1.420 32.922 31.700 -0.330 0.000 1.046 77 Y N -0.552 119.640 120.300 -0.179 0.000 2.943 77 Y HA 0.287 4.842 4.550 0.009 0.000 0.335 77 Y C 2.573 178.460 175.900 -0.022 0.000 1.266 77 Y CA -0.025 58.039 58.100 -0.061 0.000 1.123 77 Y CB -0.382 38.096 38.460 0.029 0.000 1.406 77 Y HN 0.336 nan 8.280 nan 0.000 0.707 78 T N -1.795 112.875 114.554 0.194 0.000 2.867 78 T HA -0.146 4.210 4.350 0.009 0.000 0.268 78 T C 1.273 176.026 174.700 0.089 0.000 1.057 78 T CA 2.325 64.480 62.100 0.092 0.000 1.136 78 T CB 0.026 68.929 68.868 0.059 0.000 0.874 78 T HN 0.637 nan 8.240 nan 0.000 0.466 79 Q N 0.262 120.140 119.800 0.129 0.000 2.589 79 Q HA 0.428 4.774 4.340 0.009 0.000 0.216 79 Q C 1.308 177.394 176.000 0.143 0.000 0.774 79 Q CA 0.473 56.345 55.803 0.115 0.000 0.909 79 Q CB -0.037 28.763 28.738 0.103 0.000 1.283 79 Q HN 0.524 nan 8.270 nan 0.000 0.597 80 G N 1.208 110.129 108.800 0.201 0.000 2.599 80 G HA2 0.472 4.438 3.960 0.009 0.000 0.264 80 G HA3 0.472 4.438 3.960 0.009 0.000 0.264 80 G C -0.998 174.029 174.900 0.211 0.000 1.200 80 G CA -0.143 45.101 45.100 0.240 0.000 0.896 80 G HN 0.351 nan 8.290 nan 0.000 0.536 81 K N -0.914 119.548 120.400 0.103 0.000 2.579 81 K HA 0.508 4.833 4.320 0.009 0.000 0.284 81 K C -1.475 175.014 176.600 -0.186 0.000 0.990 81 K CA -1.078 55.127 56.287 -0.137 0.000 0.880 81 K CB 2.038 34.475 32.500 -0.105 0.000 1.488 81 K HN 0.854 nan 8.250 nan 0.000 0.425 82 W N 0.425 121.511 121.300 -0.356 0.000 3.213 82 W HA 0.483 5.150 4.660 0.010 0.000 0.318 82 W C -1.519 174.924 176.519 -0.126 0.000 1.248 82 W CA -0.700 56.472 57.345 -0.289 0.000 1.187 82 W CB 1.060 30.180 29.460 -0.566 0.000 1.403 82 W HN 0.875 nan 8.180 nan 0.000 0.556 83 E N 1.578 122.033 120.200 0.424 0.000 2.336 83 E HA 0.885 5.241 4.350 0.009 0.000 0.267 83 E C -0.404 176.457 176.600 0.435 0.000 0.906 83 E CA -0.865 55.790 56.400 0.425 0.000 0.781 83 E CB 2.737 32.616 29.700 0.299 0.000 1.261 83 E HN 0.820 nan 8.360 nan 0.000 0.436 84 G N 0.890 109.920 108.800 0.383 0.000 2.428 84 G HA2 0.315 4.281 3.960 0.009 0.000 0.305 84 G HA3 0.315 4.281 3.960 0.009 0.000 0.305 84 G C -1.582 173.449 174.900 0.217 0.000 1.260 84 G CA -0.834 44.418 45.100 0.253 0.000 0.853 84 G HN 0.517 nan 8.290 nan 0.000 0.480 85 E N -0.406 119.898 120.200 0.173 0.000 2.199 85 E HA 0.564 4.920 4.350 0.009 0.000 0.269 85 E C -0.771 175.931 176.600 0.171 0.000 0.899 85 E CA -0.567 55.931 56.400 0.163 0.000 0.772 85 E CB 2.674 32.466 29.700 0.154 0.000 1.155 85 E HN 0.312 nan 8.360 nan 0.000 0.408 86 L N 2.578 123.891 121.223 0.150 0.000 2.257 86 L HA 0.554 4.899 4.340 0.009 0.000 0.290 86 L C 0.508 177.434 176.870 0.094 0.000 1.044 86 L CA -0.371 54.546 54.840 0.128 0.000 0.810 86 L CB 0.961 43.086 42.059 0.110 0.000 1.193 86 L HN 0.587 nan 8.230 nan 0.000 0.425 87 G N 1.196 110.047 108.800 0.084 0.000 2.788 87 G HA2 0.716 4.682 3.960 0.009 0.000 0.293 87 G HA3 0.716 4.682 3.960 0.009 0.000 0.293 87 G C -0.585 174.284 174.900 -0.051 0.000 1.305 87 G CA -0.331 44.713 45.100 -0.094 0.000 1.005 87 G HN 0.460 nan 8.290 nan 0.000 0.496 88 T N -2.402 112.070 114.554 -0.137 0.000 2.938 88 T HA 0.750 5.106 4.350 0.009 0.000 0.285 88 T C -0.999 173.703 174.700 0.004 0.000 1.028 88 T CA -0.612 61.474 62.100 -0.023 0.000 1.005 88 T CB 2.535 71.393 68.868 -0.017 0.000 1.157 88 T HN 0.562 nan 8.240 nan 0.000 0.550 89 D N -0.992 119.459 120.400 0.085 0.000 2.913 89 D HA 0.221 4.867 4.640 0.009 0.000 0.293 89 D C -1.258 175.118 176.300 0.127 0.000 1.238 89 D CA -0.568 53.511 54.000 0.132 0.000 0.738 89 D CB 1.283 42.223 40.800 0.234 0.000 1.254 89 D HN 0.651 nan 8.370 nan 0.000 0.429 90 L N 0.784 122.082 121.223 0.124 0.000 2.375 90 L HA 0.669 5.014 4.340 0.009 0.000 0.271 90 L C -0.069 176.874 176.870 0.122 0.000 1.107 90 L CA -0.657 54.247 54.840 0.106 0.000 0.806 90 L CB 1.320 43.431 42.059 0.086 0.000 1.146 90 L HN 0.120 nan 8.230 nan 0.000 0.447 91 V N 1.083 121.071 119.914 0.123 0.000 2.971 91 V HA 0.596 4.721 4.120 0.009 0.000 0.309 91 V C -0.539 175.622 176.094 0.111 0.000 1.130 91 V CA -0.476 61.904 62.300 0.133 0.000 0.964 91 V CB 2.237 34.181 31.823 0.201 0.000 1.029 91 V HN 0.828 nan 8.190 nan 0.000 0.427 92 S N 2.444 118.191 115.700 0.078 0.000 2.570 92 S HA 0.742 5.217 4.470 0.009 0.000 0.270 92 S C -1.185 173.444 174.600 0.048 0.000 1.149 92 S CA -0.516 57.726 58.200 0.071 0.000 0.837 92 S CB 1.900 65.138 63.200 0.064 0.000 1.124 92 S HN 0.578 nan 8.310 nan 0.000 0.465 93 I N 3.003 123.609 120.570 0.060 0.000 2.437 93 I HA 0.299 4.475 4.170 0.009 0.000 0.279 93 I C -1.991 174.181 176.117 0.092 0.000 1.028 93 I CA -2.124 59.213 61.300 0.062 0.000 1.142 93 I CB 1.707 39.740 38.000 0.057 0.000 1.266 93 I HN 0.395 nan 8.210 nan 0.000 0.461 94 P HA -0.187 nan 4.420 nan 0.000 0.215 94 P C 0.539 177.891 177.300 0.086 0.000 1.163 94 P CA 1.565 64.737 63.100 0.120 0.000 0.894 94 P CB 0.047 31.876 31.700 0.214 0.000 0.791 95 H N -0.603 118.495 119.070 0.046 0.000 2.638 95 H HA 0.454 5.016 4.556 0.009 0.000 0.232 95 H C 0.869 176.233 175.328 0.059 0.000 1.756 95 H CA -0.195 55.884 56.048 0.051 0.000 1.234 95 H CB -0.399 29.391 29.762 0.047 0.000 1.616 95 H HN 0.170 nan 8.280 nan 0.000 0.510 96 G N 1.286 110.164 108.800 0.129 0.000 2.650 96 G HA2 0.206 4.172 3.960 0.009 0.000 0.310 96 G HA3 0.206 4.172 3.960 0.009 0.000 0.310 96 G C -2.862 172.104 174.900 0.109 0.000 1.270 96 G CA -0.985 44.189 45.100 0.123 0.000 0.810 96 G HN -0.045 nan 8.290 nan 0.000 0.493 97 P HA 0.163 nan 4.420 nan 0.000 0.270 97 P C -0.605 176.739 177.300 0.073 0.000 1.223 97 P CA -0.189 62.977 63.100 0.109 0.000 0.785 97 P CB 0.771 32.536 31.700 0.110 0.000 0.923 98 N N 0.744 119.481 118.700 0.060 0.000 3.245 98 N HA 0.273 5.018 4.740 0.009 0.000 0.296 98 N C -0.539 174.994 175.510 0.037 0.000 1.254 98 N CA -0.169 52.906 53.050 0.042 0.000 1.190 98 N CB -0.679 37.827 38.487 0.031 0.000 1.460 98 N HN 0.205 nan 8.380 nan 0.000 0.538 99 V N -2.058 117.878 119.914 0.036 0.000 3.188 99 V HA 0.693 4.818 4.120 0.009 0.000 0.305 99 V C -0.253 175.857 176.094 0.026 0.000 1.232 99 V CA -0.872 61.442 62.300 0.023 0.000 1.043 99 V CB 1.985 33.809 31.823 0.002 0.000 1.068 99 V HN 0.044 nan 8.190 nan 0.000 0.439 100 T N 2.213 116.778 114.554 0.017 0.000 2.840 100 T HA 0.720 5.075 4.350 0.009 0.000 0.287 100 T C -0.470 174.235 174.700 0.007 0.000 0.991 100 T CA -0.305 61.812 62.100 0.028 0.000 0.964 100 T CB 1.290 70.179 68.868 0.034 0.000 0.954 100 T HN 1.594 nan 8.240 nan 0.000 0.438 101 V N 1.796 121.719 119.914 0.015 0.000 2.769 101 V HA 0.744 4.869 4.120 0.009 0.000 0.312 101 V C -0.320 175.786 176.094 0.019 0.000 1.061 101 V CA -1.505 60.780 62.300 -0.026 0.000 0.931 101 V CB 1.866 33.608 31.823 -0.134 0.000 1.010 101 V HN 0.844 nan 8.190 nan 0.000 0.433 102 R N 3.154 123.654 120.500 -0.001 0.000 2.216 102 R HA 0.762 5.107 4.340 0.009 0.000 0.332 102 R C -0.271 176.044 176.300 0.025 0.000 1.056 102 R CA 0.490 56.606 56.100 0.027 0.000 0.901 102 R CB 0.605 30.912 30.300 0.011 0.000 1.039 102 R HN 1.263 nan 8.270 nan 0.000 0.456 103 A N 4.227 127.103 122.820 0.093 0.000 2.435 103 A HA 0.360 4.686 4.320 0.009 0.000 0.304 103 A C -1.001 176.698 177.584 0.191 0.000 1.064 103 A CA -1.075 51.043 52.037 0.136 0.000 0.727 103 A CB 1.228 20.375 19.000 0.245 0.000 1.284 103 A HN 0.924 nan 8.150 nan 0.000 0.415 104 N N -0.157 118.653 118.700 0.182 0.000 2.407 104 N HA 0.378 5.123 4.740 0.009 0.000 0.250 104 N C -0.945 174.735 175.510 0.283 0.000 1.236 104 N CA 0.797 53.959 53.050 0.186 0.000 0.879 104 N CB 0.375 38.956 38.487 0.157 0.000 1.088 104 N HN 0.520 nan 8.380 nan 0.000 0.450 105 I N 1.092 121.765 120.570 0.171 0.000 2.534 105 I HA 0.346 4.522 4.170 0.009 0.000 0.288 105 I C -0.620 175.510 176.117 0.021 0.000 1.077 105 I CA -0.842 60.482 61.300 0.041 0.000 1.051 105 I CB 1.924 39.903 38.000 -0.034 0.000 1.234 105 I HN 0.486 nan 8.210 nan 0.000 0.425 106 A N 5.068 127.850 122.820 -0.063 0.000 2.302 106 A HA 0.763 5.088 4.320 0.009 0.000 0.295 106 A C 0.274 177.770 177.584 -0.147 0.000 1.235 106 A CA -0.376 51.637 52.037 -0.040 0.000 0.876 106 A CB 0.409 19.403 19.000 -0.011 0.000 1.133 106 A HN 0.791 nan 8.150 nan 0.000 0.533 107 A N 3.872 126.712 122.820 0.034 0.000 2.350 107 A HA 0.527 4.852 4.320 0.009 0.000 0.293 107 A C 0.073 177.667 177.584 0.015 0.000 1.231 107 A CA -0.289 51.801 52.037 0.089 0.000 0.883 107 A CB -0.364 18.767 19.000 0.219 0.000 1.133 107 A HN 0.779 nan 8.150 nan 0.000 0.533 108 I N 3.519 124.047 120.570 -0.070 0.000 2.452 108 I HA 0.058 4.233 4.170 0.009 0.000 0.287 108 I C 1.752 177.912 176.117 0.073 0.000 1.079 108 I CA 0.393 61.669 61.300 -0.040 0.000 1.387 108 I CB 1.300 39.240 38.000 -0.099 0.000 1.404 108 I HN 0.917 nan 8.210 nan 0.000 0.522 109 T N 2.113 116.732 114.554 0.109 0.000 3.045 109 T HA 0.176 4.532 4.350 0.009 0.000 0.239 109 T C 0.441 175.205 174.700 0.107 0.000 1.008 109 T CA -0.120 62.031 62.100 0.084 0.000 1.143 109 T CB 0.121 69.036 68.868 0.078 0.000 0.894 109 T HN 0.632 nan 8.240 nan 0.000 0.451 110 E N 0.907 121.197 120.200 0.150 0.000 2.410 110 E HA 0.665 5.021 4.350 0.009 0.000 0.269 110 E C -1.247 175.481 176.600 0.213 0.000 0.937 110 E CA -1.226 55.276 56.400 0.169 0.000 0.793 110 E CB 2.103 31.875 29.700 0.120 0.000 1.314 110 E HN 0.350 nan 8.360 nan 0.000 0.447 111 S N 0.356 116.188 115.700 0.219 0.000 2.552 111 S HA 0.467 4.942 4.470 0.009 0.000 0.272 111 S C -1.950 172.771 174.600 0.201 0.000 1.150 111 S CA -0.973 57.350 58.200 0.205 0.000 0.849 111 S CB 1.949 65.268 63.200 0.199 0.000 1.113 111 S HN 0.600 nan 8.310 nan 0.000 0.458 112 D N 0.709 121.211 120.400 0.170 0.000 2.863 112 D HA 0.412 5.057 4.640 0.009 0.000 0.245 112 D C -0.659 175.752 176.300 0.184 0.000 1.211 112 D CA -0.412 53.688 54.000 0.165 0.000 0.888 112 D CB 1.364 42.240 40.800 0.128 0.000 1.483 112 D HN 0.745 nan 8.370 nan 0.000 0.533 113 K N 2.083 122.598 120.400 0.192 0.000 3.003 113 K HA -0.251 4.075 4.320 0.009 0.000 0.257 113 K C 0.072 176.820 176.600 0.248 0.000 0.958 113 K CA 0.464 56.873 56.287 0.204 0.000 0.707 113 K CB -0.931 31.666 32.500 0.162 0.000 1.279 113 K HN 0.399 nan 8.250 nan 0.000 0.479 114 F N 0.058 120.007 119.950 -0.001 0.000 2.389 114 F HA 0.255 4.788 4.527 0.009 0.000 0.275 114 F C 0.684 176.391 175.800 -0.156 0.000 1.009 114 F CA -0.097 57.831 58.000 -0.122 0.000 1.187 114 F CB 0.104 38.887 39.000 -0.362 0.000 1.139 114 F HN -0.051 nan 8.300 nan 0.000 0.613 115 F N 1.962 121.824 119.950 -0.147 0.000 2.563 115 F HA 0.232 4.765 4.527 0.010 0.000 0.363 115 F C 0.142 175.842 175.800 -0.167 0.000 1.123 115 F CA 0.042 57.751 58.000 -0.485 0.000 1.307 115 F CB 0.098 38.806 39.000 -0.485 0.000 1.115 115 F HN -0.216 nan 8.300 nan 0.000 0.592 116 I N 2.102 122.516 120.570 -0.259 0.000 2.562 116 I HA 0.182 4.358 4.170 0.009 0.000 0.301 116 I C -0.011 175.769 176.117 -0.562 0.000 1.003 116 I CA -1.062 60.088 61.300 -0.250 0.000 1.127 116 I CB 1.334 39.190 38.000 -0.240 0.000 1.304 116 I HN 0.494 nan 8.210 nan 0.000 0.446 117 N N 3.404 121.507 118.700 -0.995 0.000 2.468 117 N HA 0.095 4.841 4.740 0.009 0.000 0.265 117 N C 0.690 175.866 175.510 -0.558 0.000 1.199 117 N CA 1.107 53.416 53.050 -1.236 0.000 0.928 117 N CB 0.825 38.564 38.487 -1.246 0.000 1.059 117 N HN 0.870 nan 8.380 nan 0.000 0.467 118 G N 2.336 110.896 108.800 -0.400 0.000 2.273 118 G HA2 -0.292 3.674 3.960 0.009 0.000 0.280 118 G HA3 -0.292 3.674 3.960 0.009 0.000 0.280 118 G C 0.924 175.697 174.900 -0.211 0.000 1.047 118 G CA 0.744 45.737 45.100 -0.178 0.000 0.869 118 G HN 0.638 nan 8.290 nan 0.000 0.502 119 S N -0.243 115.245 115.700 -0.355 0.000 2.377 119 S HA -0.035 4.441 4.470 0.009 0.000 0.223 119 S C 1.955 176.321 174.600 -0.389 0.000 1.030 119 S CA 1.534 59.447 58.200 -0.480 0.000 0.970 119 S CB -0.263 62.377 63.200 -0.933 0.000 0.830 119 S HN 1.151 nan 8.310 nan 0.000 0.473 120 N N -0.291 118.203 118.700 -0.343 0.000 2.951 120 N HA -0.119 4.626 4.740 0.009 0.000 0.213 120 N C -0.392 174.844 175.510 -0.456 0.000 0.877 120 N CA 1.646 54.513 53.050 -0.305 0.000 1.042 120 N CB -1.534 36.808 38.487 -0.242 0.000 1.005 120 N HN 0.764 nan 8.380 nan 0.000 0.604 121 W N 0.536 121.583 121.300 -0.421 0.000 2.570 121 W HA 0.701 5.366 4.660 0.009 0.000 0.337 121 W C 0.336 176.744 176.519 -0.186 0.000 1.067 121 W CA -0.465 56.657 57.345 -0.372 0.000 1.229 121 W CB 0.485 29.759 29.460 -0.310 0.000 1.355 121 W HN -0.139 nan 8.180 nan 0.000 0.555 122 E N 1.402 121.730 120.200 0.213 0.000 2.539 122 E HA 0.321 4.677 4.350 0.009 0.000 0.215 122 E C 0.639 177.440 176.600 0.336 0.000 0.965 122 E CA 0.186 56.643 56.400 0.094 0.000 1.019 122 E CB 1.427 31.125 29.700 -0.004 0.000 1.059 122 E HN 0.666 nan 8.360 nan 0.000 0.496 123 G N -0.071 108.995 108.800 0.444 0.000 2.619 123 G HA2 0.617 4.583 3.960 0.009 0.000 0.305 123 G HA3 0.617 4.583 3.960 0.009 0.000 0.305 123 G C -1.783 173.206 174.900 0.149 0.000 1.330 123 G CA -0.666 44.595 45.100 0.269 0.000 0.789 123 G HN 0.044 nan 8.290 nan 0.000 0.487 124 I N -0.855 119.757 120.570 0.069 0.000 2.722 124 I HA 0.714 4.890 4.170 0.009 0.000 0.295 124 I C -1.861 174.362 176.117 0.178 0.000 1.161 124 I CA -1.156 60.158 61.300 0.023 0.000 1.032 124 I CB 2.324 40.386 38.000 0.104 0.000 1.244 124 I HN 0.503 nan 8.210 nan 0.000 0.421 125 L N 7.299 128.578 121.223 0.094 0.000 2.366 125 L HA 0.685 5.031 4.340 0.009 0.000 0.266 125 L C -0.212 176.675 176.870 0.029 0.000 1.010 125 L CA -0.060 54.834 54.840 0.089 0.000 0.879 125 L CB 1.095 43.065 42.059 -0.149 0.000 1.228 125 L HN 0.643 nan 8.230 nan 0.000 0.439 126 G N 4.719 113.600 108.800 0.135 0.000 2.360 126 G HA2 0.394 4.360 3.960 0.009 0.000 0.279 126 G HA3 0.394 4.360 3.960 0.009 0.000 0.279 126 G C 0.380 175.314 174.900 0.057 0.000 1.189 126 G CA -0.362 44.807 45.100 0.115 0.000 0.941 126 G HN 0.701 nan 8.290 nan 0.000 0.445 127 L N 2.036 123.246 121.223 -0.021 0.000 2.667 127 L HA 0.263 4.609 4.340 0.009 0.000 0.232 127 L C 1.862 178.739 176.870 0.012 0.000 1.138 127 L CA -0.174 54.613 54.840 -0.089 0.000 0.921 127 L CB -0.016 41.812 42.059 -0.385 0.000 1.180 127 L HN 0.603 nan 8.230 nan 0.000 0.487 128 A N -0.750 122.071 122.820 0.001 0.000 2.445 128 A HA 0.380 4.706 4.320 0.009 0.000 0.270 128 A C -0.694 176.695 177.584 -0.325 0.000 1.495 128 A CA 0.026 51.917 52.037 -0.242 0.000 0.840 128 A CB 0.031 18.939 19.000 -0.153 0.000 1.472 128 A HN 0.097 nan 8.150 nan 0.000 0.541 129 Y N -2.327 117.867 120.300 -0.177 0.000 2.453 129 Y HA 0.455 5.011 4.550 0.009 0.000 0.326 129 Y C 1.558 177.436 175.900 -0.037 0.000 1.186 129 Y CA 0.043 58.091 58.100 -0.088 0.000 1.200 129 Y CB 1.585 39.981 38.460 -0.106 0.000 1.247 129 Y HN 0.675 nan 8.280 nan 0.000 0.482 130 A N 0.623 123.565 122.820 0.203 0.000 1.948 130 A HA -0.251 4.074 4.320 0.009 0.000 0.220 130 A C 1.959 179.592 177.584 0.082 0.000 1.177 130 A CA 2.160 54.267 52.037 0.116 0.000 0.636 130 A CB -0.628 18.435 19.000 0.104 0.000 0.815 130 A HN 0.953 nan 8.150 nan 0.000 0.449 131 E N -0.177 120.081 120.200 0.096 0.000 2.171 131 E HA -0.195 4.161 4.350 0.009 0.000 0.197 131 E C 1.482 178.114 176.600 0.052 0.000 0.997 131 E CA 1.527 57.965 56.400 0.063 0.000 0.810 131 E CB -0.229 29.509 29.700 0.063 0.000 0.738 131 E HN 0.875 nan 8.360 nan 0.000 0.467 132 I N -2.404 118.180 120.570 0.022 0.000 3.891 132 I HA 0.348 4.524 4.170 0.009 0.000 0.331 132 I C 0.516 176.605 176.117 -0.047 0.000 1.406 132 I CA -0.577 60.695 61.300 -0.047 0.000 1.139 132 I CB 0.344 38.197 38.000 -0.245 0.000 1.056 132 I HN -0.170 nan 8.210 nan 0.000 0.399 133 A N 1.932 124.751 122.820 -0.000 0.000 2.483 133 A HA 0.459 4.784 4.320 0.009 0.000 0.238 133 A C 0.321 177.904 177.584 -0.002 0.000 1.070 133 A CA -0.143 51.904 52.037 0.017 0.000 0.770 133 A CB 0.329 19.358 19.000 0.050 0.000 1.008 133 A HN 0.398 nan 8.150 nan 0.000 0.497 134 R N 1.867 122.362 120.500 -0.009 0.000 2.598 134 R HA 0.362 4.707 4.340 0.009 0.000 0.279 134 R C -1.910 174.407 176.300 0.029 0.000 0.984 134 R CA -2.166 53.919 56.100 -0.023 0.000 0.999 134 R CB 0.423 30.656 30.300 -0.111 0.000 1.114 134 R HN 0.554 nan 8.270 nan 0.000 0.493 135 P HA -0.109 nan 4.420 nan 0.000 0.219 135 P C -0.359 176.950 177.300 0.015 0.000 1.150 135 P CA 1.166 64.276 63.100 0.017 0.000 0.814 135 P CB 0.332 32.051 31.700 0.033 0.000 0.787 136 D N -1.420 118.994 120.400 0.023 0.000 2.614 136 D HA 0.168 4.813 4.640 0.009 0.000 0.264 136 D C -0.151 176.164 176.300 0.026 0.000 1.092 136 D CA -0.728 53.284 54.000 0.020 0.000 1.071 136 D CB 0.082 40.894 40.800 0.019 0.000 1.443 136 D HN -0.265 nan 8.370 nan 0.000 0.528 137 D N -1.278 119.137 120.400 0.024 0.000 2.324 137 D HA -0.036 4.609 4.640 0.009 0.000 0.235 137 D C 0.970 177.291 176.300 0.035 0.000 1.095 137 D CA 0.169 54.188 54.000 0.031 0.000 0.871 137 D CB -0.188 40.629 40.800 0.027 0.000 0.906 137 D HN 0.256 nan 8.370 nan 0.000 0.522 138 S N -0.760 114.960 115.700 0.032 0.000 2.548 138 S HA 0.045 4.521 4.470 0.009 0.000 0.215 138 S C 0.885 175.510 174.600 0.041 0.000 0.976 138 S CA -0.586 57.633 58.200 0.032 0.000 0.908 138 S CB -0.353 62.862 63.200 0.025 0.000 0.781 138 S HN 0.222 nan 8.310 nan 0.000 0.519 139 L N 3.319 124.573 121.223 0.051 0.000 2.423 139 L HA 0.338 4.684 4.340 0.009 0.000 0.249 139 L C 0.344 177.261 176.870 0.078 0.000 1.276 139 L CA -0.128 54.752 54.840 0.067 0.000 1.199 139 L CB -0.611 41.496 42.059 0.079 0.000 1.407 139 L HN 0.282 nan 8.230 nan 0.000 0.410 140 E N 3.704 123.942 120.200 0.065 0.000 3.434 140 E HA -0.130 4.225 4.350 0.009 0.000 0.248 140 E C -2.006 174.646 176.600 0.087 0.000 0.895 140 E CA -0.776 55.661 56.400 0.063 0.000 0.953 140 E CB 0.383 30.103 29.700 0.033 0.000 0.893 140 E HN 0.358 nan 8.360 nan 0.000 0.570 141 P HA -0.051 nan 4.420 nan 0.000 0.272 141 P C 0.200 177.585 177.300 0.141 0.000 1.230 141 P CA -0.210 62.979 63.100 0.149 0.000 0.788 141 P CB 0.388 32.169 31.700 0.136 0.000 0.949 142 F N 1.832 121.810 119.950 0.048 0.000 2.063 142 F HA -0.276 4.256 4.527 0.009 0.000 0.298 142 F C 1.959 177.740 175.800 -0.031 0.000 1.109 142 F CA 1.668 59.638 58.000 -0.050 0.000 1.212 142 F CB -0.806 38.050 39.000 -0.240 0.000 0.973 142 F HN 0.233 nan 8.300 nan 0.000 0.480 143 F N 1.238 121.088 119.950 -0.167 0.000 2.186 143 F HA -0.119 4.414 4.527 0.010 0.000 0.299 143 F C 1.971 177.637 175.800 -0.224 0.000 1.090 143 F CA 2.023 59.875 58.000 -0.247 0.000 1.307 143 F CB -0.672 38.300 39.000 -0.046 0.000 1.019 143 F HN 0.007 nan 8.300 nan 0.000 0.489 144 D N -0.655 119.765 120.400 0.033 0.000 2.149 144 D HA -0.187 4.459 4.640 0.009 0.000 0.198 144 D C 2.377 178.572 176.300 -0.175 0.000 0.990 144 D CA 1.709 55.700 54.000 -0.015 0.000 0.839 144 D CB -0.167 40.668 40.800 0.057 0.000 0.948 144 D HN 0.189 nan 8.370 nan 0.000 0.460 145 S N 0.097 115.644 115.700 -0.254 0.000 2.348 145 S HA -0.142 4.334 4.470 0.009 0.000 0.221 145 S C 1.806 176.176 174.600 -0.384 0.000 1.033 145 S CA 0.487 58.519 58.200 -0.280 0.000 1.010 145 S CB -0.375 62.654 63.200 -0.286 0.000 0.891 145 S HN 0.211 nan 8.310 nan 0.000 0.442 146 L N 2.208 123.054 121.223 -0.629 0.000 1.990 146 L HA -0.115 4.230 4.340 0.009 0.000 0.213 146 L C 2.202 178.791 176.870 -0.469 0.000 1.072 146 L CA 1.786 56.252 54.840 -0.623 0.000 0.755 146 L CB -0.901 40.628 42.059 -0.884 0.000 0.889 146 L HN 0.151 nan 8.230 nan 0.000 0.432 147 V N -0.199 119.410 119.914 -0.508 0.000 2.332 147 V HA -0.328 3.798 4.120 0.009 0.000 0.248 147 V C 2.734 178.703 176.094 -0.208 0.000 1.055 147 V CA 2.194 64.303 62.300 -0.317 0.000 1.038 147 V CB -0.741 30.959 31.823 -0.205 0.000 0.651 147 V HN 0.485 nan 8.190 nan 0.000 0.450 148 K N -0.449 119.838 120.400 -0.189 0.000 2.026 148 K HA -0.194 4.132 4.320 0.009 0.000 0.208 148 K C 2.146 178.649 176.600 -0.162 0.000 1.048 148 K CA 1.684 57.886 56.287 -0.140 0.000 0.929 148 K CB -0.102 32.332 32.500 -0.110 0.000 0.713 148 K HN 0.524 nan 8.250 nan 0.000 0.439 149 Q N -0.268 119.421 119.800 -0.185 0.000 2.425 149 Q HA -0.016 4.330 4.340 0.009 0.000 0.204 149 Q C 0.552 176.434 176.000 -0.196 0.000 0.933 149 Q CA 0.565 56.268 55.803 -0.167 0.000 0.939 149 Q CB 0.788 29.438 28.738 -0.147 0.000 1.044 149 Q HN 0.355 nan 8.270 nan 0.000 0.513 150 T N -4.507 109.901 114.554 -0.243 0.000 2.591 150 T HA 0.266 4.621 4.350 0.009 0.000 0.274 150 T C -0.020 174.440 174.700 -0.400 0.000 0.945 150 T CA -0.710 61.239 62.100 -0.251 0.000 1.087 150 T CB 0.653 69.437 68.868 -0.141 0.000 1.416 150 T HN 0.032 nan 8.240 nan 0.000 0.514 151 H N -1.206 117.844 119.070 -0.032 0.000 2.594 151 H HA 0.502 5.064 4.556 0.009 0.000 0.279 151 H C 0.116 175.444 175.328 -0.000 0.000 1.042 151 H CA -0.243 55.798 56.048 -0.012 0.000 1.177 151 H CB 0.283 30.046 29.762 0.002 0.000 1.524 151 H HN 0.244 nan 8.280 nan 0.000 0.537 152 V N 4.077 124.010 119.914 0.032 0.000 2.434 152 V HA 0.001 4.126 4.120 0.009 0.000 0.281 152 V C -1.839 174.281 176.094 0.043 0.000 1.005 152 V CA -1.274 61.048 62.300 0.036 0.000 1.089 152 V CB 0.117 31.913 31.823 -0.045 0.000 0.978 152 V HN 0.199 nan 8.190 nan 0.000 0.474 153 P HA -0.008 nan 4.420 nan 0.000 0.266 153 P C -0.089 177.323 177.300 0.187 0.000 1.193 153 P CA -0.058 63.125 63.100 0.137 0.000 0.770 153 P CB 0.298 32.094 31.700 0.160 0.000 0.836 154 N N 2.869 121.691 118.700 0.203 0.000 2.895 154 N HA 0.306 5.051 4.740 0.009 0.000 0.277 154 N C -1.097 174.620 175.510 0.346 0.000 1.185 154 N CA 0.174 53.430 53.050 0.344 0.000 1.106 154 N CB -0.972 37.667 38.487 0.253 0.000 1.422 154 N HN 0.323 nan 8.380 nan 0.000 0.521 155 L N 2.573 124.049 121.223 0.421 0.000 2.672 155 L HA 0.567 4.913 4.340 0.009 0.000 0.256 155 L C -1.805 175.214 176.870 0.248 0.000 0.946 155 L CA -0.879 54.069 54.840 0.180 0.000 0.889 155 L CB 1.033 43.163 42.059 0.118 0.000 1.441 155 L HN 0.314 nan 8.230 nan 0.000 0.418 156 F N 1.023 120.941 119.950 -0.053 0.000 2.693 156 F HA 0.876 5.408 4.527 0.009 0.000 0.309 156 F C -1.440 174.282 175.800 -0.131 0.000 1.129 156 F CA -0.494 57.441 58.000 -0.109 0.000 0.948 156 F CB 1.742 40.620 39.000 -0.204 0.000 1.315 156 F HN 0.363 nan 8.300 nan 0.000 0.447 157 S N 1.889 117.646 115.700 0.096 0.000 2.546 157 S HA 0.843 5.318 4.470 0.009 0.000 0.274 157 S C -1.590 173.026 174.600 0.027 0.000 1.121 157 S CA -0.868 57.263 58.200 -0.115 0.000 0.887 157 S CB 2.027 64.948 63.200 -0.465 0.000 1.094 157 S HN 0.851 nan 8.310 nan 0.000 0.474 158 L N 1.888 123.086 121.223 -0.041 0.000 2.376 158 L HA 0.547 4.892 4.340 0.009 0.000 0.275 158 L C -0.432 176.451 176.870 0.022 0.000 0.987 158 L CA -0.370 54.473 54.840 0.005 0.000 0.828 158 L CB 2.001 44.056 42.059 -0.008 0.000 1.249 158 L HN 0.725 nan 8.230 nan 0.000 0.409 159 Q N 5.152 125.020 119.800 0.113 0.000 2.394 159 Q HA 0.536 4.882 4.340 0.009 0.000 0.259 159 Q C -1.699 174.290 176.000 -0.018 0.000 1.021 159 Q CA -0.578 55.315 55.803 0.151 0.000 0.805 159 Q CB 1.228 30.100 28.738 0.224 0.000 1.226 159 Q HN 0.611 nan 8.270 nan 0.000 0.476 160 L N 3.314 124.481 121.223 -0.094 0.000 2.322 160 L HA 0.602 4.948 4.340 0.009 0.000 0.281 160 L C -0.537 176.309 176.870 -0.040 0.000 1.014 160 L CA -0.860 53.840 54.840 -0.234 0.000 0.815 160 L CB 1.574 43.266 42.059 -0.612 0.000 1.247 160 L HN 0.627 nan 8.230 nan 0.000 0.421 161 c N 1.289 119.932 118.600 0.072 0.000 2.486 161 c HA 0.787 5.362 4.570 0.009 0.000 0.348 161 c C 1.119 175.284 174.090 0.125 0.000 1.203 161 c CA -0.664 55.714 56.329 0.082 0.000 1.911 161 c CB 1.448 43.994 42.510 0.061 0.000 2.340 161 c HN 0.954 nan 8.230 nan 0.000 0.511 176 V N -0.228 119.648 119.914 -0.062 0.000 3.096 176 V HA 1.114 5.239 4.120 0.009 0.000 0.319 176 V C 0.573 176.633 176.094 -0.057 0.000 1.082 176 V CA -0.179 62.090 62.300 -0.051 0.000 1.022 176 V CB 1.499 33.268 31.823 -0.091 0.000 1.103 176 V HN 0.622 nan 8.190 nan 0.000 0.455 177 G N -0.996 107.837 108.800 0.054 0.000 2.649 177 G HA2 0.880 4.845 3.960 0.009 0.000 0.290 177 G HA3 0.880 4.845 3.960 0.009 0.000 0.290 177 G C -0.561 174.434 174.900 0.158 0.000 1.426 177 G CA -0.143 44.999 45.100 0.070 0.000 0.794 177 G HN 1.609 nan 8.290 nan 0.000 0.483 178 G N -1.254 107.603 108.800 0.095 0.000 2.428 178 G HA2 0.688 4.653 3.960 0.009 0.000 0.305 178 G HA3 0.688 4.653 3.960 0.009 0.000 0.305 178 G C -1.210 173.703 174.900 0.022 0.000 1.260 178 G CA 0.358 45.487 45.100 0.048 0.000 0.853 178 G HN 1.486 nan 8.290 nan 0.000 0.480 179 S N -0.695 115.014 115.700 0.016 0.000 2.540 179 S HA 0.659 5.135 4.470 0.009 0.000 0.275 179 S C -0.693 173.929 174.600 0.037 0.000 1.123 179 S CA -0.541 57.681 58.200 0.037 0.000 0.907 179 S CB 1.908 65.148 63.200 0.067 0.000 1.081 179 S HN 0.888 nan 8.310 nan 0.000 0.476 180 M N 3.824 123.440 119.600 0.027 0.000 2.043 180 M HA 0.479 4.965 4.480 0.009 0.000 0.322 180 M C -1.741 174.590 176.300 0.051 0.000 0.962 180 M CA -0.751 54.561 55.300 0.020 0.000 0.927 180 M CB 0.255 32.825 32.600 -0.050 0.000 1.466 180 M HN 0.522 nan 8.290 nan 0.000 0.412 181 I N 6.638 127.246 120.570 0.064 0.000 2.291 181 I HA 0.225 4.400 4.170 0.009 0.000 0.292 181 I C -0.296 175.819 176.117 -0.003 0.000 1.064 181 I CA -0.459 60.835 61.300 -0.010 0.000 1.269 181 I CB 0.164 38.115 38.000 -0.083 0.000 1.418 181 I HN 0.695 nan 8.210 nan 0.000 0.485 182 I N 5.516 126.112 120.570 0.044 0.000 2.363 182 I HA 0.365 4.541 4.170 0.009 0.000 0.292 182 I C 1.169 177.355 176.117 0.113 0.000 1.075 182 I CA 0.570 61.962 61.300 0.154 0.000 1.333 182 I CB 0.727 38.839 38.000 0.187 0.000 1.415 182 I HN 0.853 nan 8.210 nan 0.000 0.502 183 G N 3.515 112.417 108.800 0.170 0.000 2.134 183 G HA2 0.052 4.018 3.960 0.009 0.000 0.209 183 G HA3 0.052 4.018 3.960 0.009 0.000 0.209 183 G C 0.184 175.131 174.900 0.078 0.000 0.993 183 G CA -0.324 44.881 45.100 0.174 0.000 0.669 183 G HN 1.214 nan 8.290 nan 0.000 0.519 184 G N -1.324 107.377 108.800 -0.165 0.000 2.430 184 G HA2 0.608 4.574 3.960 0.009 0.000 0.300 184 G HA3 0.608 4.574 3.960 0.009 0.000 0.300 184 G C -1.424 173.293 174.900 -0.304 0.000 1.330 184 G CA -0.426 44.526 45.100 -0.247 0.000 0.813 184 G HN 0.756 nan 8.290 nan 0.000 0.487 185 I N 0.574 121.100 120.570 -0.073 0.000 2.530 185 I HA 0.379 4.555 4.170 0.009 0.000 0.297 185 I C -1.227 175.014 176.117 0.206 0.000 1.011 185 I CA -0.713 60.633 61.300 0.077 0.000 1.107 185 I CB 2.348 40.402 38.000 0.090 0.000 1.285 185 I HN 0.359 nan 8.210 nan 0.000 0.436 186 D N 4.669 125.199 120.400 0.217 0.000 2.441 186 D HA 0.196 4.842 4.640 0.009 0.000 0.231 186 D C 0.934 177.270 176.300 0.059 0.000 1.073 186 D CA -0.228 53.912 54.000 0.233 0.000 0.850 186 D CB 0.717 41.624 40.800 0.178 0.000 1.062 186 D HN 0.524 nan 8.370 nan 0.000 0.524 187 H N 1.531 120.644 119.070 0.071 0.000 2.489 187 H HA -0.102 4.460 4.556 0.009 0.000 0.293 187 H C 1.641 176.761 175.328 -0.345 0.000 1.066 187 H CA 1.220 57.166 56.048 -0.170 0.000 1.305 187 H CB 0.411 30.110 29.762 -0.106 0.000 1.386 187 H HN 0.370 nan 8.280 nan 0.000 0.551 188 S N 0.370 116.020 115.700 -0.083 0.000 2.607 188 S HA 0.028 4.504 4.470 0.009 0.000 0.224 188 S C 1.570 176.058 174.600 -0.187 0.000 0.969 188 S CA 0.201 58.329 58.200 -0.121 0.000 0.927 188 S CB -0.296 62.879 63.200 -0.041 0.000 0.772 188 S HN 0.293 nan 8.310 nan 0.000 0.533 189 L N 0.097 121.140 121.223 -0.300 0.000 2.858 189 L HA 0.430 4.776 4.340 0.009 0.000 0.251 189 L C -0.075 176.618 176.870 -0.296 0.000 1.149 189 L CA -0.528 54.106 54.840 -0.344 0.000 0.955 189 L CB 0.233 41.976 42.059 -0.528 0.000 1.289 189 L HN 0.553 nan 8.230 nan 0.000 0.542 190 Y N -2.519 117.580 120.300 -0.336 0.000 2.644 190 Y HA 0.757 5.312 4.550 0.009 0.000 0.338 190 Y C -0.335 175.503 175.900 -0.104 0.000 1.119 190 Y CA -1.313 56.680 58.100 -0.178 0.000 1.060 190 Y CB 1.036 39.442 38.460 -0.090 0.000 1.294 190 Y HN -0.097 nan 8.280 nan 0.000 0.472 191 T N -1.259 113.339 114.554 0.073 0.000 2.916 191 T HA 0.794 5.150 4.350 0.009 0.000 0.292 191 T C 0.332 175.128 174.700 0.160 0.000 1.064 191 T CA -0.191 61.905 62.100 -0.005 0.000 1.011 191 T CB 1.110 69.933 68.868 -0.074 0.000 1.152 191 T HN 2.388 nan 8.240 nan 0.000 0.510 192 G N 1.364 110.226 108.800 0.103 0.000 2.553 192 G HA2 -0.051 3.914 3.960 0.009 0.000 0.242 192 G HA3 -0.051 3.914 3.960 0.009 0.000 0.242 192 G C -0.246 174.768 174.900 0.190 0.000 1.277 192 G CA -0.231 44.952 45.100 0.138 0.000 0.910 192 G HN 1.377 nan 8.290 nan 0.000 0.576 193 S N -0.221 115.574 115.700 0.157 0.000 2.525 193 S HA 0.636 5.112 4.470 0.009 0.000 0.290 193 S C 0.480 175.017 174.600 -0.105 0.000 1.152 193 S CA -0.593 57.609 58.200 0.003 0.000 1.072 193 S CB 1.485 64.578 63.200 -0.178 0.000 1.027 193 S HN 0.651 nan 8.310 nan 0.000 0.500 194 L N 2.598 123.661 121.223 -0.267 0.000 2.410 194 L HA 0.207 4.553 4.340 0.009 0.000 0.273 194 L C -0.912 175.554 176.870 -0.672 0.000 1.144 194 L CA 0.066 54.619 54.840 -0.478 0.000 0.863 194 L CB 0.214 41.943 42.059 -0.549 0.000 1.140 194 L HN 0.647 nan 8.230 nan 0.000 0.463 195 W N 3.138 124.031 121.300 -0.678 0.000 2.529 195 W HA 0.441 5.107 4.660 0.010 0.000 0.321 195 W C -0.567 175.384 176.519 -0.947 0.000 1.047 195 W CA -0.263 56.538 57.345 -0.906 0.000 1.216 195 W CB 0.887 29.400 29.460 -1.578 0.000 1.357 195 W HN 0.208 nan 8.180 nan 0.000 0.489 196 Y N 1.448 121.648 120.300 -0.167 0.000 2.387 196 Y HA 0.549 5.105 4.550 0.009 0.000 0.336 196 Y C 0.570 176.714 175.900 0.406 0.000 1.067 196 Y CA -0.682 57.462 58.100 0.073 0.000 1.114 196 Y CB 2.186 40.645 38.460 -0.002 0.000 1.208 196 Y HN 0.169 nan 8.280 nan 0.000 0.458 197 T N 4.472 119.376 114.554 0.583 0.000 2.863 197 T HA 0.510 4.866 4.350 0.009 0.000 0.285 197 T C -2.893 171.984 174.700 0.295 0.000 1.009 197 T CA -2.569 59.812 62.100 0.467 0.000 0.989 197 T CB 1.231 70.325 68.868 0.376 0.000 1.004 197 T HN 0.237 nan 8.240 nan 0.000 0.455 198 P HA 0.340 nan 4.420 nan 0.000 0.275 198 P C -0.568 176.829 177.300 0.161 0.000 1.228 198 P CA -0.307 62.891 63.100 0.162 0.000 0.786 198 P CB 0.378 32.156 31.700 0.129 0.000 0.927 199 I N 3.351 124.015 120.570 0.157 0.000 2.436 199 I HA 0.132 4.308 4.170 0.009 0.000 0.289 199 I C 1.979 178.185 176.117 0.148 0.000 1.083 199 I CA 0.057 61.467 61.300 0.183 0.000 1.372 199 I CB 0.502 38.630 38.000 0.214 0.000 1.408 199 I HN 0.423 nan 8.210 nan 0.000 0.516 200 R N 5.745 126.347 120.500 0.170 0.000 2.092 200 R HA 0.048 4.394 4.340 0.009 0.000 0.231 200 R C 0.660 177.035 176.300 0.125 0.000 1.119 200 R CA 1.162 57.351 56.100 0.147 0.000 0.970 200 R CB 0.304 30.709 30.300 0.176 0.000 0.864 200 R HN 0.607 nan 8.270 nan 0.000 0.440 201 R N -0.018 120.587 120.500 0.174 0.000 2.561 201 R HA 0.086 4.432 4.340 0.009 0.000 0.266 201 R C -1.552 174.833 176.300 0.140 0.000 1.091 201 R CA -0.463 55.705 56.100 0.113 0.000 0.927 201 R CB 1.515 31.870 30.300 0.092 0.000 1.240 201 R HN 0.092 nan 8.270 nan 0.000 0.449 202 E N 5.205 125.324 120.200 -0.135 0.000 1.852 202 E HA 0.053 4.409 4.350 0.009 0.000 0.276 202 E C -0.047 176.405 176.600 -0.246 0.000 1.163 202 E CA -0.113 55.925 56.400 -0.602 0.000 1.117 202 E CB 0.196 29.206 29.700 -1.150 0.000 1.124 202 E HN 0.475 nan 8.360 nan 0.000 0.458 203 W N 1.046 122.239 121.300 -0.177 0.000 4.467 203 W HA 0.200 4.865 4.660 0.008 0.000 0.171 203 W C -0.044 176.416 176.519 -0.099 0.000 3.245 203 W CA -0.338 56.952 57.345 -0.091 0.000 1.578 203 W CB -0.805 28.594 29.460 -0.101 0.000 1.993 203 W HN 0.010 nan 8.180 nan 0.000 0.440 204 Y N 0.904 120.937 120.300 -0.445 0.000 2.296 204 Y HA 0.131 4.686 4.550 0.010 0.000 0.343 204 Y C 0.088 175.866 175.900 -0.204 0.000 1.292 204 Y CA -0.110 57.730 58.100 -0.434 0.000 1.490 204 Y CB -0.119 37.930 38.460 -0.686 0.000 1.359 204 Y HN -0.098 nan 8.280 nan 0.000 0.599 205 Y N 1.104 121.561 120.300 0.261 0.000 2.517 205 Y HA 0.043 4.599 4.550 0.009 0.000 0.341 205 Y C 0.612 176.628 175.900 0.194 0.000 1.247 205 Y CA -0.053 58.220 58.100 0.289 0.000 1.774 205 Y CB -0.495 38.169 38.460 0.340 0.000 1.641 205 Y HN 0.438 nan 8.280 nan 0.000 0.457 206 E N 2.730 123.092 120.200 0.269 0.000 2.266 206 E HA 0.542 4.897 4.350 0.009 0.000 0.277 206 E C -0.904 175.832 176.600 0.226 0.000 1.018 206 E CA -0.669 55.868 56.400 0.228 0.000 0.840 206 E CB 1.036 30.940 29.700 0.341 0.000 1.082 206 E HN 0.386 nan 8.360 nan 0.000 0.395 207 V N 1.031 121.053 119.914 0.179 0.000 3.181 207 V HA 0.629 4.755 4.120 0.009 0.000 0.308 207 V C -0.752 175.410 176.094 0.114 0.000 1.214 207 V CA -1.024 61.365 62.300 0.147 0.000 1.053 207 V CB 1.601 33.505 31.823 0.134 0.000 1.069 207 V HN 0.619 nan 8.190 nan 0.000 0.441 208 I N 1.781 122.400 120.570 0.080 0.000 2.418 208 I HA 0.509 4.685 4.170 0.009 0.000 0.287 208 I C -0.587 175.537 176.117 0.012 0.000 1.008 208 I CA -0.321 61.021 61.300 0.069 0.000 1.104 208 I CB 1.741 39.791 38.000 0.084 0.000 1.264 208 I HN 0.489 nan 8.210 nan 0.000 0.438 209 I N 6.821 127.407 120.570 0.027 0.000 2.325 209 I HA 0.116 4.292 4.170 0.009 0.000 0.291 209 I C 1.158 177.300 176.117 0.042 0.000 1.019 209 I CA -0.223 61.055 61.300 -0.037 0.000 1.302 209 I CB 1.484 39.450 38.000 -0.055 0.000 1.401 209 I HN 0.537 nan 8.210 nan 0.000 0.485 210 V N 3.030 122.929 119.914 -0.025 0.000 3.431 210 V HA 0.378 4.503 4.120 0.009 0.000 0.253 210 V C 0.656 176.762 176.094 0.020 0.000 1.184 210 V CA 0.203 62.525 62.300 0.037 0.000 1.104 210 V CB -0.016 31.803 31.823 -0.006 0.000 0.799 210 V HN 0.809 nan 8.190 nan 0.000 0.462 211 R N -0.467 119.930 120.500 -0.172 0.000 2.604 211 R HA 0.712 5.057 4.340 0.009 0.000 0.270 211 R C -2.227 173.810 176.300 -0.439 0.000 1.052 211 R CA -0.370 55.545 56.100 -0.308 0.000 0.902 211 R CB 2.691 32.602 30.300 -0.649 0.000 1.233 211 R HN 0.088 nan 8.270 nan 0.000 0.455 212 V N 2.912 122.525 119.914 -0.502 0.000 2.531 212 V HA 0.451 4.576 4.120 0.009 0.000 0.301 212 V C -0.781 175.228 176.094 -0.142 0.000 1.034 212 V CA -0.726 61.358 62.300 -0.359 0.000 0.865 212 V CB 1.865 33.358 31.823 -0.550 0.000 0.995 212 V HN 0.773 nan 8.190 nan 0.000 0.424 213 E N 4.457 124.635 120.200 -0.037 0.000 2.210 213 E HA 0.587 4.943 4.350 0.009 0.000 0.266 213 E C -1.206 175.392 176.600 -0.004 0.000 0.883 213 E CA -0.598 55.799 56.400 -0.004 0.000 0.761 213 E CB 2.729 32.463 29.700 0.056 0.000 1.156 213 E HN 0.539 nan 8.360 nan 0.000 0.412 214 I N 3.475 124.045 120.570 0.001 0.000 2.328 214 I HA 0.164 4.339 4.170 0.009 0.000 0.287 214 I C -0.069 176.071 176.117 0.039 0.000 1.012 214 I CA -0.502 60.810 61.300 0.020 0.000 1.195 214 I CB 0.896 38.903 38.000 0.010 0.000 1.350 214 I HN 0.591 nan 8.210 nan 0.000 0.464 215 N N 4.966 123.702 118.700 0.059 0.000 2.725 215 N HA -0.190 4.556 4.740 0.009 0.000 0.249 215 N C 0.923 176.460 175.510 0.045 0.000 1.103 215 N CA 1.355 54.442 53.050 0.061 0.000 0.707 215 N CB -0.900 37.625 38.487 0.063 0.000 1.043 215 N HN 1.118 nan 8.380 nan 0.000 0.553 216 G N -0.996 107.828 108.800 0.040 0.000 2.162 216 G HA2 -0.357 3.608 3.960 0.009 0.000 0.260 216 G HA3 -0.357 3.608 3.960 0.009 0.000 0.260 216 G C -0.182 174.732 174.900 0.023 0.000 0.976 216 G CA 0.594 45.717 45.100 0.038 0.000 0.655 216 G HN 0.621 nan 8.290 nan 0.000 0.533 217 Q N 0.597 120.407 119.800 0.015 0.000 2.325 217 Q HA 0.403 4.748 4.340 0.009 0.000 0.262 217 Q C -0.683 175.312 176.000 -0.009 0.000 0.968 217 Q CA -0.808 54.997 55.803 0.002 0.000 0.877 217 Q CB 0.844 29.584 28.738 0.004 0.000 1.253 217 Q HN 0.233 nan 8.270 nan 0.000 0.448 218 D N 3.295 123.680 120.400 -0.024 0.000 2.455 218 D HA -0.049 4.596 4.640 0.009 0.000 0.241 218 D C 0.891 177.189 176.300 -0.003 0.000 1.138 218 D CA 0.359 54.339 54.000 -0.034 0.000 0.877 218 D CB 0.948 41.715 40.800 -0.055 0.000 1.187 218 D HN 0.661 nan 8.370 nan 0.000 0.451 219 L N 2.898 124.136 121.223 0.025 0.000 2.465 219 L HA -0.050 4.296 4.340 0.009 0.000 0.224 219 L C 1.270 178.174 176.870 0.056 0.000 1.145 219 L CA 0.295 55.168 54.840 0.055 0.000 0.834 219 L CB -0.412 41.719 42.059 0.120 0.000 0.944 219 L HN 0.597 nan 8.230 nan 0.000 0.451 220 K N 0.545 120.978 120.400 0.056 0.000 3.148 220 K HA -0.188 4.138 4.320 0.009 0.000 0.267 220 K C -0.191 176.403 176.600 -0.010 0.000 0.996 220 K CA 0.602 56.899 56.287 0.016 0.000 0.737 220 K CB -0.943 31.552 32.500 -0.007 0.000 1.308 220 K HN 0.301 nan 8.250 nan 0.000 0.470 221 M N 0.126 119.715 119.600 -0.017 0.000 2.444 221 M HA 0.145 4.630 4.480 0.009 0.000 0.319 221 M C 0.389 176.550 176.300 -0.231 0.000 1.183 221 M CA -0.894 54.315 55.300 -0.151 0.000 1.032 221 M CB 0.811 33.263 32.600 -0.247 0.000 1.569 221 M HN 0.035 nan 8.290 nan 0.000 0.468 222 D N 1.225 121.491 120.400 -0.224 0.000 2.472 222 D HA -0.029 4.617 4.640 0.009 0.000 0.248 222 D C 1.090 177.162 176.300 -0.379 0.000 1.174 222 D CA -0.238 53.635 54.000 -0.212 0.000 0.883 222 D CB 0.862 41.571 40.800 -0.152 0.000 1.149 222 D HN 0.784 nan 8.370 nan 0.000 0.488 223 c N 3.574 122.005 118.600 -0.282 0.000 2.413 223 c HA -0.039 4.537 4.570 0.009 0.000 0.292 223 c C 2.096 176.069 174.090 -0.194 0.000 1.435 223 c CA -0.068 56.088 56.329 -0.289 0.000 1.791 223 c CB -0.867 41.691 42.510 0.081 0.000 1.784 223 c HN 0.636 nan 8.230 nan 0.000 0.548 224 K N 1.013 121.332 120.400 -0.135 0.000 2.152 224 K HA -0.124 4.201 4.320 0.009 0.000 0.206 224 K C 2.136 178.702 176.600 -0.057 0.000 1.048 224 K CA 1.750 58.024 56.287 -0.022 0.000 0.933 224 K CB -0.122 32.389 32.500 0.017 0.000 0.721 224 K HN 0.636 nan 8.250 nan 0.000 0.447 225 E N -0.232 119.816 120.200 -0.253 0.000 2.274 225 E HA -0.142 4.214 4.350 0.009 0.000 0.194 225 E C 1.680 178.249 176.600 -0.052 0.000 0.996 225 E CA 0.951 57.234 56.400 -0.195 0.000 0.840 225 E CB -0.064 29.476 29.700 -0.267 0.000 0.772 225 E HN 0.565 nan 8.360 nan 0.000 0.491 226 Y N 1.131 121.457 120.300 0.042 0.000 2.373 226 Y HA -0.003 4.553 4.550 0.010 0.000 0.293 226 Y C 1.459 177.389 175.900 0.050 0.000 1.129 226 Y CA 0.360 58.480 58.100 0.033 0.000 1.226 226 Y CB 0.138 38.601 38.460 0.005 0.000 1.000 226 Y HN 0.003 nan 8.280 nan 0.000 0.549 227 N N -0.679 118.143 118.700 0.202 0.000 2.467 227 N HA 0.014 4.760 4.740 0.009 0.000 0.278 227 N C -1.274 174.320 175.510 0.139 0.000 1.306 227 N CA -0.078 53.072 53.050 0.165 0.000 0.905 227 N CB 0.302 38.897 38.487 0.179 0.000 1.236 227 N HN 0.243 nan 8.380 nan 0.000 0.509 228 Y N 2.715 122.965 120.300 -0.083 0.000 2.369 228 Y HA 0.178 4.732 4.550 0.007 0.000 0.337 228 Y C 0.750 176.495 175.900 -0.258 0.000 0.961 228 Y CA -0.968 56.936 58.100 -0.326 0.000 1.186 228 Y CB 0.633 38.905 38.460 -0.313 0.000 1.139 228 Y HN 0.004 nan 8.280 nan 0.000 0.494 229 D N 3.973 123.978 120.400 -0.659 0.000 2.354 229 D HA 0.043 4.689 4.640 0.009 0.000 0.209 229 D C -0.295 175.979 176.300 -0.043 0.000 1.015 229 D CA 0.327 53.992 54.000 -0.557 0.000 0.867 229 D CB 0.328 40.845 40.800 -0.471 0.000 0.933 229 D HN 0.641 nan 8.370 nan 0.000 0.520 230 K N -1.586 118.802 120.400 -0.020 0.000 2.578 230 K HA 0.612 4.938 4.320 0.009 0.000 0.287 230 K C -1.497 175.121 176.600 0.030 0.000 1.010 230 K CA -0.883 55.460 56.287 0.094 0.000 0.889 230 K CB 1.503 34.081 32.500 0.129 0.000 1.514 230 K HN -0.193 nan 8.250 nan 0.000 0.424 231 S N 0.842 116.578 115.700 0.061 0.000 2.614 231 S HA 0.591 5.066 4.470 0.009 0.000 0.288 231 S C -0.722 173.900 174.600 0.037 0.000 1.137 231 S CA -0.846 57.375 58.200 0.034 0.000 0.992 231 S CB 0.588 63.825 63.200 0.062 0.000 1.026 231 S HN 0.597 nan 8.310 nan 0.000 0.486 232 I N -0.459 120.110 120.570 -0.001 0.000 2.934 232 I HA 0.808 4.984 4.170 0.009 0.000 0.306 232 I C -1.219 174.955 176.117 0.094 0.000 1.110 232 I CA -1.280 60.043 61.300 0.038 0.000 1.019 232 I CB 1.869 39.816 38.000 -0.087 0.000 1.227 232 I HN 0.259 nan 8.210 nan 0.000 0.434 233 V N 2.836 122.865 119.914 0.191 0.000 2.364 233 V HA 0.400 4.525 4.120 0.009 0.000 0.272 233 V C -0.861 175.371 176.094 0.230 0.000 1.036 233 V CA 0.082 62.508 62.300 0.210 0.000 0.880 233 V CB 0.749 32.693 31.823 0.202 0.000 0.991 233 V HN 0.776 nan 8.190 nan 0.000 0.460 234 D N 3.119 123.609 120.400 0.150 0.000 2.358 234 D HA 0.217 4.862 4.640 0.009 0.000 0.253 234 D C 1.139 177.485 176.300 0.077 0.000 1.288 234 D CA 0.024 54.093 54.000 0.114 0.000 0.950 234 D CB 1.822 42.660 40.800 0.063 0.000 1.197 234 D HN 0.452 nan 8.370 nan 0.000 0.550 235 S N 1.487 117.214 115.700 0.046 0.000 2.442 235 S HA -0.079 4.397 4.470 0.009 0.000 0.236 235 S C 2.019 176.633 174.600 0.024 0.000 1.007 235 S CA 0.951 59.155 58.200 0.008 0.000 0.965 235 S CB -0.272 62.883 63.200 -0.075 0.000 0.773 235 S HN 0.435 nan 8.310 nan 0.000 0.504 236 G N 0.821 109.633 108.800 0.020 0.000 2.509 236 G HA2 0.145 4.111 3.960 0.009 0.000 0.218 236 G HA3 0.145 4.111 3.960 0.009 0.000 0.218 236 G C 0.398 175.315 174.900 0.028 0.000 1.124 236 G CA 0.700 45.804 45.100 0.007 0.000 0.776 236 G HN 0.536 nan 8.290 nan 0.000 0.547 237 T N -0.087 114.493 114.554 0.044 0.000 2.859 237 T HA 0.411 4.766 4.350 0.009 0.000 0.281 237 T C 1.197 175.931 174.700 0.056 0.000 1.005 237 T CA -0.388 61.737 62.100 0.042 0.000 1.025 237 T CB 1.990 70.873 68.868 0.025 0.000 0.977 237 T HN -0.064 nan 8.240 nan 0.000 0.458 238 T N 2.794 117.381 114.554 0.056 0.000 2.770 238 T HA 0.009 4.364 4.350 0.009 0.000 0.258 238 T C 1.054 175.787 174.700 0.054 0.000 1.039 238 T CA 0.877 63.018 62.100 0.068 0.000 1.143 238 T CB -0.103 68.802 68.868 0.063 0.000 0.866 238 T HN 0.400 nan 8.240 nan 0.000 0.428 239 N N 1.035 119.751 118.700 0.027 0.000 2.408 239 N HA 0.373 5.118 4.740 0.009 0.000 0.260 239 N C -0.736 174.777 175.510 0.004 0.000 1.242 239 N CA -0.657 52.395 53.050 0.004 0.000 0.959 239 N CB 0.254 38.724 38.487 -0.029 0.000 1.201 239 N HN 0.086 nan 8.380 nan 0.000 0.511 240 L N 0.988 122.204 121.223 -0.012 0.000 2.319 240 L HA 0.300 4.646 4.340 0.009 0.000 0.280 240 L C -0.297 176.561 176.870 -0.019 0.000 1.099 240 L CA 0.295 55.129 54.840 -0.011 0.000 0.828 240 L CB 0.002 42.048 42.059 -0.022 0.000 1.150 240 L HN 0.384 nan 8.230 nan 0.000 0.442 241 R N 6.091 126.585 120.500 -0.009 0.000 2.513 241 R HA 0.644 4.990 4.340 0.009 0.000 0.301 241 R C -1.446 174.860 176.300 0.011 0.000 0.968 241 R CA -0.738 55.353 56.100 -0.016 0.000 0.872 241 R CB 1.546 31.818 30.300 -0.048 0.000 1.177 241 R HN 0.608 nan 8.270 nan 0.000 0.444 242 L N 3.784 125.045 121.223 0.062 0.000 2.362 242 L HA 0.553 4.899 4.340 0.009 0.000 0.271 242 L C -2.280 174.652 176.870 0.103 0.000 1.002 242 L CA -2.631 52.275 54.840 0.111 0.000 0.818 242 L CB 2.177 44.355 42.059 0.199 0.000 1.298 242 L HN 0.254 nan 8.230 nan 0.000 0.420 243 P HA -0.064 nan 4.420 nan 0.000 0.269 243 P C 0.334 177.726 177.300 0.153 0.000 1.205 243 P CA -0.030 63.138 63.100 0.113 0.000 0.780 243 P CB 0.621 32.430 31.700 0.182 0.000 0.858 244 K N 2.384 122.864 120.400 0.133 0.000 2.015 244 K HA -0.261 4.065 4.320 0.009 0.000 0.216 244 K C 1.644 178.350 176.600 0.176 0.000 1.052 244 K CA 1.888 58.258 56.287 0.138 0.000 0.937 244 K CB -0.204 32.358 32.500 0.104 0.000 0.719 244 K HN 0.268 nan 8.250 nan 0.000 0.446 245 K N 0.394 120.866 120.400 0.120 0.000 2.097 245 K HA -0.079 4.246 4.320 0.009 0.000 0.205 245 K C 2.127 178.780 176.600 0.087 0.000 1.050 245 K CA 0.988 57.318 56.287 0.072 0.000 0.938 245 K CB -0.116 32.387 32.500 0.005 0.000 0.718 245 K HN 0.083 nan 8.250 nan 0.000 0.442 246 V N 0.771 120.761 119.914 0.127 0.000 2.407 246 V HA -0.181 3.944 4.120 0.009 0.000 0.245 246 V C 2.045 178.217 176.094 0.130 0.000 1.041 246 V CA 1.207 63.593 62.300 0.143 0.000 1.040 246 V CB -0.575 31.372 31.823 0.207 0.000 0.671 246 V HN 0.144 nan 8.190 nan 0.000 0.455 247 F N 1.412 121.387 119.950 0.042 0.000 2.154 247 F HA -0.221 4.311 4.527 0.008 0.000 0.301 247 F C 2.285 178.102 175.800 0.028 0.000 1.087 247 F CA 2.232 60.252 58.000 0.033 0.000 1.274 247 F CB -0.067 38.954 39.000 0.035 0.000 1.009 247 F HN 0.199 nan 8.300 nan 0.000 0.485 248 E N -0.065 120.157 120.200 0.037 0.000 2.046 248 E HA -0.123 4.232 4.350 0.009 0.000 0.190 248 E C 2.407 178.930 176.600 -0.129 0.000 0.982 248 E CA 0.927 57.295 56.400 -0.053 0.000 0.800 248 E CB -0.434 29.299 29.700 0.055 0.000 0.756 248 E HN 0.455 nan 8.360 nan 0.000 0.449 249 A N 1.405 124.184 122.820 -0.068 0.000 1.908 249 A HA -0.213 4.112 4.320 0.009 0.000 0.218 249 A C 2.349 179.867 177.584 -0.110 0.000 1.181 249 A CA 1.940 53.935 52.037 -0.069 0.000 0.627 249 A CB -0.811 18.180 19.000 -0.016 0.000 0.818 249 A HN 0.324 nan 8.150 nan 0.000 0.445 250 A N -0.635 122.104 122.820 -0.135 0.000 1.845 250 A HA -0.040 4.285 4.320 0.009 0.000 0.215 250 A C 2.243 179.696 177.584 -0.220 0.000 1.195 250 A CA 1.877 53.820 52.037 -0.156 0.000 0.616 250 A CB -1.199 17.704 19.000 -0.161 0.000 0.832 250 A HN 0.447 nan 8.150 nan 0.000 0.443 251 V N 0.497 120.185 119.914 -0.377 0.000 2.282 251 V HA -0.342 3.783 4.120 0.009 0.000 0.249 251 V C 2.610 178.443 176.094 -0.434 0.000 1.057 251 V CA 2.593 64.615 62.300 -0.462 0.000 1.032 251 V CB -0.673 30.780 31.823 -0.616 0.000 0.645 251 V HN 0.679 nan 8.190 nan 0.000 0.447 252 K N -0.470 119.746 120.400 -0.308 0.000 2.044 252 K HA -0.236 4.090 4.320 0.009 0.000 0.210 252 K C 2.468 178.959 176.600 -0.182 0.000 1.049 252 K CA 2.004 58.150 56.287 -0.234 0.000 0.927 252 K CB -0.329 32.082 32.500 -0.148 0.000 0.713 252 K HN 0.431 nan 8.250 nan 0.000 0.443 253 S N 0.361 115.980 115.700 -0.135 0.000 2.406 253 S HA -0.016 4.460 4.470 0.009 0.000 0.228 253 S C 1.824 176.401 174.600 -0.038 0.000 1.020 253 S CA 0.786 58.943 58.200 -0.071 0.000 0.965 253 S CB -0.145 63.028 63.200 -0.045 0.000 0.798 253 S HN 0.326 nan 8.310 nan 0.000 0.488 254 I N 0.505 121.041 120.570 -0.056 0.000 2.500 254 I HA -0.052 4.123 4.170 0.009 0.000 0.252 254 I C 2.471 178.605 176.117 0.028 0.000 1.142 254 I CA 0.745 62.090 61.300 0.076 0.000 1.451 254 I CB -0.331 37.793 38.000 0.207 0.000 1.093 254 I HN 0.191 nan 8.210 nan 0.000 0.430 255 K N 1.453 121.674 120.400 -0.298 0.000 2.032 255 K HA -0.153 4.172 4.320 0.009 0.000 0.209 255 K C 2.266 178.863 176.600 -0.004 0.000 1.048 255 K CA 1.737 57.859 56.287 -0.275 0.000 0.927 255 K CB -0.185 32.027 32.500 -0.480 0.000 0.712 255 K HN 0.323 nan 8.250 nan 0.000 0.441 256 A N 0.612 123.411 122.820 -0.035 0.000 2.014 256 A HA 0.014 4.339 4.320 0.009 0.000 0.218 256 A C 2.114 179.714 177.584 0.026 0.000 1.163 256 A CA 1.474 53.511 52.037 -0.000 0.000 0.652 256 A CB -0.327 18.660 19.000 -0.022 0.000 0.808 256 A HN 0.339 nan 8.150 nan 0.000 0.449 257 A N -0.189 122.658 122.820 0.045 0.000 2.167 257 A HA 0.233 4.558 4.320 0.009 0.000 0.214 257 A C 1.374 178.966 177.584 0.014 0.000 1.151 257 A CA 1.291 53.354 52.037 0.043 0.000 0.735 257 A CB -0.348 18.700 19.000 0.080 0.000 0.802 257 A HN 1.060 nan 8.150 nan 0.000 0.467 258 S N -0.804 114.929 115.700 0.055 0.000 2.407 258 S HA 0.296 4.771 4.470 0.009 0.000 0.166 258 S C 0.397 175.122 174.600 0.209 0.000 1.445 258 S CA 0.279 58.496 58.200 0.028 0.000 1.260 258 S CB 0.059 63.163 63.200 -0.159 0.000 1.401 258 S HN 0.468 nan 8.310 nan 0.000 0.379 259 S N 0.452 116.223 115.700 0.118 0.000 2.503 259 S HA -0.027 4.448 4.470 0.009 0.000 0.215 259 S C 1.880 176.517 174.600 0.061 0.000 1.003 259 S CA 0.566 58.842 58.200 0.127 0.000 0.910 259 S CB -0.855 62.391 63.200 0.077 0.000 0.790 259 S HN 0.727 nan 8.310 nan 0.000 0.514 260 T N 1.000 115.567 114.554 0.020 0.000 2.737 260 T HA -0.098 4.258 4.350 0.009 0.000 0.269 260 T C 0.699 175.373 174.700 -0.043 0.000 1.040 260 T CA 1.135 63.225 62.100 -0.016 0.000 1.142 260 T CB -0.472 68.375 68.868 -0.035 0.000 0.861 260 T HN 0.461 nan 8.240 nan 0.000 0.456 261 E N 0.728 120.891 120.200 -0.061 0.000 2.239 261 E HA 0.617 4.973 4.350 0.009 0.000 0.261 261 E C -0.664 175.701 176.600 -0.392 0.000 1.016 261 E CA -0.657 55.612 56.400 -0.218 0.000 0.882 261 E CB 1.524 31.088 29.700 -0.227 0.000 1.190 261 E HN 0.290 nan 8.360 nan 0.000 0.415 262 K N 0.769 120.779 120.400 -0.650 0.000 2.469 262 K HA 0.522 4.848 4.320 0.009 0.000 0.254 262 K C -1.347 174.807 176.600 -0.745 0.000 0.939 262 K CA -0.508 55.465 56.287 -0.523 0.000 0.812 262 K CB 1.341 33.751 32.500 -0.150 0.000 1.301 262 K HN 0.256 nan 8.250 nan 0.000 0.433 263 F N 0.788 120.737 119.950 -0.002 0.000 2.620 263 F HA 0.489 5.021 4.527 0.009 0.000 0.320 263 F C -1.723 174.063 175.800 -0.024 0.000 1.069 263 F CA -1.873 56.035 58.000 -0.153 0.000 0.953 263 F CB 0.306 39.075 39.000 -0.384 0.000 1.322 263 F HN 0.386 nan 8.300 nan 0.000 0.479 264 P HA 0.125 nan 4.420 nan 0.000 0.285 264 P C -0.467 177.003 177.300 0.283 0.000 1.282 264 P CA 0.125 63.325 63.100 0.166 0.000 0.778 264 P CB 0.899 32.665 31.700 0.111 0.000 1.222 265 D N -1.810 118.745 120.400 0.258 0.000 2.422 265 D HA 0.074 4.720 4.640 0.009 0.000 0.218 265 D C 2.098 178.556 176.300 0.262 0.000 1.047 265 D CA 0.861 55.057 54.000 0.328 0.000 0.885 265 D CB -0.746 40.211 40.800 0.262 0.000 1.035 265 D HN 0.499 nan 8.370 nan 0.000 0.502 266 G N 0.828 109.742 108.800 0.190 0.000 2.503 266 G HA2 -0.341 3.625 3.960 0.009 0.000 0.221 266 G HA3 -0.341 3.625 3.960 0.009 0.000 0.221 266 G C 1.466 176.460 174.900 0.156 0.000 1.131 266 G CA 0.784 45.976 45.100 0.154 0.000 0.756 266 G HN 0.278 nan 8.290 nan 0.000 0.572 267 F N 0.631 120.572 119.950 -0.015 0.000 2.025 267 F HA -0.111 4.421 4.527 0.009 0.000 0.297 267 F C 2.306 178.006 175.800 -0.167 0.000 1.132 267 F CA 1.601 59.499 58.000 -0.169 0.000 1.191 267 F CB -0.661 38.096 39.000 -0.405 0.000 0.963 267 F HN 0.234 nan 8.300 nan 0.000 0.481 268 W N 0.516 121.645 121.300 -0.285 0.000 2.747 268 W HA -0.036 4.629 4.660 0.009 0.000 0.244 268 W C 1.416 177.959 176.519 0.041 0.000 1.270 268 W CA 0.242 57.345 57.345 -0.404 0.000 1.333 268 W CB -0.419 28.922 29.460 -0.197 0.000 1.139 268 W HN 0.079 nan 8.180 nan 0.000 0.662 269 L N 0.074 121.430 121.223 0.223 0.000 2.808 269 L HA 0.370 4.715 4.340 0.009 0.000 0.246 269 L C 1.449 178.403 176.870 0.141 0.000 1.153 269 L CA 0.218 55.193 54.840 0.225 0.000 0.956 269 L CB -0.239 41.927 42.059 0.178 0.000 1.270 269 L HN 0.038 nan 8.230 nan 0.000 0.528 270 G N 0.988 109.848 108.800 0.100 0.000 2.298 270 G HA2 -0.246 3.720 3.960 0.009 0.000 0.287 270 G HA3 -0.246 3.720 3.960 0.009 0.000 0.287 270 G C 0.353 175.296 174.900 0.072 0.000 1.075 270 G CA 0.630 45.773 45.100 0.071 0.000 0.960 270 G HN 0.505 nan 8.290 nan 0.000 0.502 271 E N -1.057 119.193 120.200 0.083 0.000 2.870 271 E HA 0.110 4.466 4.350 0.009 0.000 0.185 271 E C 0.951 177.608 176.600 0.094 0.000 1.084 271 E CA -0.282 56.169 56.400 0.084 0.000 1.246 271 E CB 0.161 29.912 29.700 0.085 0.000 1.382 271 E HN 0.396 nan 8.360 nan 0.000 0.492 272 Q N 1.308 121.180 119.800 0.120 0.000 2.340 272 Q HA 0.266 4.612 4.340 0.009 0.000 0.249 272 Q C -0.490 175.613 176.000 0.172 0.000 0.957 272 Q CA 0.122 55.996 55.803 0.118 0.000 0.882 272 Q CB 0.855 29.657 28.738 0.106 0.000 1.235 272 Q HN 0.109 nan 8.270 nan 0.000 0.439 273 L N 1.362 122.646 121.223 0.100 0.000 2.468 273 L HA 0.605 4.950 4.340 0.009 0.000 0.254 273 L C -0.157 176.698 176.870 -0.026 0.000 1.171 273 L CA -0.955 53.941 54.840 0.093 0.000 0.809 273 L CB 0.399 42.468 42.059 0.017 0.000 1.155 273 L HN 0.390 nan 8.230 nan 0.000 0.473 274 V N -2.543 117.290 119.914 -0.134 0.000 2.962 274 V HA 0.721 4.847 4.120 0.009 0.000 0.313 274 V C -0.747 175.024 176.094 -0.537 0.000 1.099 274 V CA -0.782 61.255 62.300 -0.439 0.000 0.971 274 V CB 1.638 33.033 31.823 -0.713 0.000 1.028 274 V HN 0.872 nan 8.190 nan 0.000 0.430 275 c N 2.489 120.629 118.600 -0.767 0.000 2.797 275 c HA 0.847 5.423 4.570 0.009 0.000 0.306 275 c C -0.897 172.735 174.090 -0.764 0.000 1.207 275 c CA -0.400 55.589 56.329 -0.565 0.000 1.507 275 c CB 1.452 43.781 42.510 -0.301 0.000 2.028 275 c HN 1.000 nan 8.230 nan 0.000 0.475 276 W N 0.402 121.675 121.300 -0.045 0.000 3.062 276 W HA 0.409 5.075 4.660 0.009 0.000 0.336 276 W C -0.772 175.719 176.519 -0.046 0.000 1.224 276 W CA -0.585 56.733 57.345 -0.046 0.000 1.159 276 W CB 0.967 30.402 29.460 -0.041 0.000 1.454 276 W HN 0.618 nan 8.180 nan 0.000 0.569 277 Q N 1.216 121.134 119.800 0.197 0.000 2.337 277 Q HA 0.374 4.719 4.340 0.009 0.000 0.270 277 Q C 0.486 176.548 176.000 0.102 0.000 1.002 277 Q CA -0.137 55.728 55.803 0.102 0.000 0.888 277 Q CB 0.777 29.557 28.738 0.069 0.000 1.222 277 Q HN 0.391 nan 8.270 nan 0.000 0.400 278 A N 2.223 125.085 122.820 0.069 0.000 2.630 278 A HA 0.083 4.409 4.320 0.009 0.000 0.231 278 A C 1.503 179.129 177.584 0.070 0.000 1.023 278 A CA 0.905 52.981 52.037 0.066 0.000 0.773 278 A CB -0.776 18.250 19.000 0.044 0.000 0.923 278 A HN 1.178 nan 8.150 nan 0.000 0.497 279 G N 1.276 110.127 108.800 0.085 0.000 2.249 279 G HA2 -0.357 3.608 3.960 0.009 0.000 0.269 279 G HA3 -0.357 3.608 3.960 0.009 0.000 0.269 279 G C 1.144 176.067 174.900 0.037 0.000 0.979 279 G CA 1.866 47.012 45.100 0.078 0.000 0.644 279 G HN 2.445 nan 8.290 nan 0.000 0.546 280 T N -1.047 113.518 114.554 0.019 0.000 3.188 280 T HA 0.377 4.732 4.350 0.009 0.000 0.250 280 T C 0.895 175.463 174.700 -0.221 0.000 1.077 280 T CA 0.970 63.046 62.100 -0.040 0.000 0.967 280 T CB -0.133 68.745 68.868 0.016 0.000 1.006 280 T HN 0.349 nan 8.240 nan 0.000 0.552 281 T N 5.959 120.331 114.554 -0.304 0.000 2.761 281 T HA 0.229 4.584 4.350 0.009 0.000 0.287 281 T C -2.354 171.739 174.700 -1.012 0.000 0.931 281 T CA -0.864 60.760 62.100 -0.792 0.000 1.164 281 T CB 0.776 69.201 68.868 -0.739 0.000 0.876 281 T HN 0.282 nan 8.240 nan 0.000 0.534 282 P HA 0.148 nan 4.420 nan 0.000 0.238 282 P C 0.042 177.120 177.300 -0.370 0.000 1.794 282 P CA -0.436 62.301 63.100 -0.604 0.000 1.088 282 P CB -0.085 31.255 31.700 -0.600 0.000 1.923 283 W N 2.642 123.881 121.300 -0.102 0.000 2.353 283 W HA -0.254 4.412 4.660 0.009 0.000 0.319 283 W C 2.245 178.798 176.519 0.057 0.000 1.207 283 W CA 1.387 58.740 57.345 0.014 0.000 1.291 283 W CB -1.372 28.084 29.460 -0.007 0.000 1.159 283 W HN 0.270 nan 8.180 nan 0.000 0.478 284 N N 1.883 120.742 118.700 0.265 0.000 2.242 284 N HA -0.294 4.451 4.740 0.009 0.000 0.193 284 N C 1.220 176.757 175.510 0.046 0.000 1.000 284 N CA 2.510 55.640 53.050 0.133 0.000 0.885 284 N CB -1.477 37.040 38.487 0.050 0.000 0.988 284 N HN 0.454 nan 8.380 nan 0.000 0.444 285 I N -4.897 115.634 120.570 -0.065 0.000 3.291 285 I HA 0.213 4.388 4.170 0.009 0.000 0.279 285 I C -0.395 175.551 176.117 -0.286 0.000 1.294 285 I CA 0.015 61.187 61.300 -0.213 0.000 1.428 285 I CB -0.341 37.458 38.000 -0.336 0.000 1.070 285 I HN -0.152 nan 8.210 nan 0.000 0.478 286 F N 3.865 123.925 119.950 0.184 0.000 2.408 286 F HA 0.544 5.077 4.527 0.009 0.000 0.344 286 F C -2.080 173.877 175.800 0.262 0.000 1.112 286 F CA -2.974 55.188 58.000 0.271 0.000 1.096 286 F CB 0.477 39.666 39.000 0.316 0.000 1.129 286 F HN -0.149 nan 8.300 nan 0.000 0.486 287 P HA 0.172 nan 4.420 nan 0.000 0.277 287 P C -0.597 176.924 177.300 0.369 0.000 1.240 287 P CA -0.294 62.996 63.100 0.317 0.000 0.798 287 P CB 1.373 33.214 31.700 0.234 0.000 0.979 288 V N 0.883 120.943 119.914 0.243 0.000 2.924 288 V HA 0.360 4.486 4.120 0.009 0.000 0.305 288 V C 0.247 176.440 176.094 0.165 0.000 1.073 288 V CA -0.293 62.138 62.300 0.217 0.000 1.098 288 V CB -0.147 31.756 31.823 0.133 0.000 1.000 288 V HN 0.291 nan 8.190 nan 0.000 0.484 289 I N 2.687 123.343 120.570 0.143 0.000 2.433 289 I HA 0.470 4.646 4.170 0.009 0.000 0.292 289 I C 0.032 176.146 176.117 -0.005 0.000 1.001 289 I CA -0.243 61.080 61.300 0.039 0.000 1.119 289 I CB 1.971 39.962 38.000 -0.014 0.000 1.289 289 I HN 0.672 nan 8.210 nan 0.000 0.438 290 S N 6.792 122.456 115.700 -0.061 0.000 2.449 290 S HA 0.637 5.112 4.470 0.009 0.000 0.310 290 S C -0.458 174.029 174.600 -0.189 0.000 1.096 290 S CA -0.586 57.513 58.200 -0.170 0.000 1.095 290 S CB 1.147 64.222 63.200 -0.208 0.000 1.007 290 S HN 0.348 nan 8.310 nan 0.000 0.474 291 L N 3.811 124.859 121.223 -0.292 0.000 2.319 291 L HA 0.463 4.809 4.340 0.009 0.000 0.281 291 L C -1.334 175.288 176.870 -0.413 0.000 1.005 291 L CA -0.771 53.895 54.840 -0.291 0.000 0.828 291 L CB 0.760 42.640 42.059 -0.298 0.000 1.227 291 L HN 0.615 nan 8.230 nan 0.000 0.415 292 Y N 4.181 124.204 120.300 -0.462 0.000 2.404 292 Y HA 0.403 4.958 4.550 0.009 0.000 0.344 292 Y C 0.167 175.754 175.900 -0.521 0.000 0.995 292 Y CA -0.365 57.426 58.100 -0.513 0.000 1.201 292 Y CB 0.621 38.818 38.460 -0.438 0.000 1.151 292 Y HN 0.362 nan 8.280 nan 0.000 0.517 293 L N 4.406 125.231 121.223 -0.664 0.000 2.343 293 L HA 0.449 4.795 4.340 0.009 0.000 0.275 293 L C 0.360 176.956 176.870 -0.457 0.000 1.056 293 L CA -0.972 53.492 54.840 -0.628 0.000 0.804 293 L CB 1.277 42.770 42.059 -0.944 0.000 1.203 293 L HN 0.641 nan 8.230 nan 0.000 0.440 294 M N 1.220 120.714 119.600 -0.176 0.000 2.252 294 M HA 0.238 4.723 4.480 0.009 0.000 0.329 294 M C 0.435 176.789 176.300 0.091 0.000 1.101 294 M CA 0.477 55.767 55.300 -0.016 0.000 1.117 294 M CB 0.738 33.362 32.600 0.040 0.000 1.563 294 M HN 0.684 nan 8.290 nan 0.000 0.445 295 G N 2.665 111.579 108.800 0.190 0.000 2.642 295 G HA2 0.303 4.269 3.960 0.009 0.000 0.291 295 G HA3 0.303 4.269 3.960 0.009 0.000 0.291 295 G C -0.206 174.863 174.900 0.282 0.000 1.345 295 G CA -0.439 44.873 45.100 0.352 0.000 1.043 295 G HN 0.890 nan 8.290 nan 0.000 0.528 296 E N -1.749 118.621 120.200 0.284 0.000 2.447 296 E HA 0.165 4.521 4.350 0.009 0.000 0.195 296 E C 0.231 176.910 176.600 0.133 0.000 1.028 296 E CA -0.012 56.498 56.400 0.184 0.000 0.876 296 E CB 0.840 30.628 29.700 0.145 0.000 0.885 296 E HN 0.040 nan 8.360 nan 0.000 0.500 297 V N 0.720 120.724 119.914 0.150 0.000 2.919 297 V HA 0.148 4.273 4.120 0.009 0.000 0.316 297 V C 0.092 176.250 176.094 0.106 0.000 1.077 297 V CA -0.779 61.589 62.300 0.113 0.000 0.977 297 V CB 2.078 33.970 31.823 0.116 0.000 1.039 297 V HN 0.075 nan 8.190 nan 0.000 0.441 298 T N 2.431 117.033 114.554 0.080 0.000 2.901 298 T HA 0.165 4.521 4.350 0.009 0.000 0.301 298 T C 0.735 175.480 174.700 0.075 0.000 1.012 298 T CA 0.381 62.523 62.100 0.070 0.000 1.135 298 T CB -0.094 68.805 68.868 0.051 0.000 0.936 298 T HN 0.871 nan 8.240 nan 0.000 0.539 299 N N 0.962 119.705 118.700 0.072 0.000 2.778 299 N HA -0.147 4.598 4.740 0.009 0.000 0.249 299 N C -0.440 175.129 175.510 0.099 0.000 1.069 299 N CA 1.219 54.313 53.050 0.073 0.000 0.831 299 N CB -0.882 37.641 38.487 0.060 0.000 1.142 299 N HN 0.885 nan 8.380 nan 0.000 0.573 300 Q N 0.905 120.781 119.800 0.127 0.000 2.312 300 Q HA 0.615 4.960 4.340 0.009 0.000 0.263 300 Q C -0.447 175.677 176.000 0.205 0.000 0.995 300 Q CA -0.225 55.682 55.803 0.173 0.000 0.853 300 Q CB 1.771 30.625 28.738 0.195 0.000 1.300 300 Q HN 0.292 nan 8.270 nan 0.000 0.448 301 S N 2.625 118.468 115.700 0.239 0.000 2.704 301 S HA 0.888 5.363 4.470 0.009 0.000 0.296 301 S C -0.681 174.100 174.600 0.301 0.000 1.138 301 S CA -0.663 57.662 58.200 0.209 0.000 0.875 301 S CB 1.318 64.590 63.200 0.120 0.000 1.151 301 S HN 0.594 nan 8.310 nan 0.000 0.500 302 F N -1.222 118.736 119.950 0.013 0.000 2.664 302 F HA 0.875 5.408 4.527 0.010 0.000 0.317 302 F C -0.729 174.828 175.800 -0.406 0.000 1.108 302 F CA -1.267 56.607 58.000 -0.211 0.000 0.957 302 F CB 1.334 40.019 39.000 -0.525 0.000 1.365 302 F HN 0.970 nan 8.300 nan 0.000 0.475 303 R N 2.219 122.476 120.500 -0.404 0.000 2.803 303 R HA 0.863 5.208 4.340 0.009 0.000 0.276 303 R C -1.525 174.511 176.300 -0.440 0.000 0.978 303 R CA -0.923 54.710 56.100 -0.778 0.000 0.939 303 R CB 2.462 31.865 30.300 -1.494 0.000 1.179 303 R HN 1.031 nan 8.270 nan 0.000 0.472 304 I N -0.709 119.553 120.570 -0.514 0.000 2.465 304 I HA 0.490 4.666 4.170 0.009 0.000 0.291 304 I C -1.168 174.821 176.117 -0.212 0.000 1.014 304 I CA -0.695 60.362 61.300 -0.405 0.000 1.093 304 I CB 2.660 40.193 38.000 -0.778 0.000 1.267 304 I HN 0.517 nan 8.210 nan 0.000 0.431 305 T N 7.159 121.719 114.554 0.010 0.000 2.779 305 T HA 0.545 4.901 4.350 0.009 0.000 0.280 305 T C -0.149 174.663 174.700 0.187 0.000 0.987 305 T CA -0.344 61.784 62.100 0.046 0.000 0.966 305 T CB 1.304 70.177 68.868 0.008 0.000 0.933 305 T HN 0.324 nan 8.240 nan 0.000 0.442 306 I N 3.713 124.374 120.570 0.152 0.000 2.392 306 I HA 0.390 4.565 4.170 0.009 0.000 0.295 306 I C 0.311 176.520 176.117 0.154 0.000 0.985 306 I CA -1.064 60.341 61.300 0.175 0.000 1.221 306 I CB 1.233 39.358 38.000 0.209 0.000 1.366 306 I HN 0.493 nan 8.210 nan 0.000 0.467 307 L N 7.531 128.784 121.223 0.050 0.000 2.421 307 L HA 0.284 4.629 4.340 0.009 0.000 0.263 307 L C -1.282 175.471 176.870 -0.194 0.000 1.122 307 L CA -1.428 53.391 54.840 -0.034 0.000 0.804 307 L CB 0.682 42.657 42.059 -0.141 0.000 1.150 307 L HN 0.322 nan 8.230 nan 0.000 0.457 308 P HA -0.148 nan 4.420 nan 0.000 0.220 308 P C 0.924 177.851 177.300 -0.621 0.000 1.148 308 P CA 0.918 63.510 63.100 -0.847 0.000 0.803 308 P CB 0.225 31.840 31.700 -0.143 0.000 0.782 309 Q N -0.906 118.571 119.800 -0.538 0.000 2.439 309 Q HA -0.156 4.190 4.340 0.009 0.000 0.211 309 Q C 1.978 177.816 176.000 -0.272 0.000 0.978 309 Q CA 1.358 56.832 55.803 -0.549 0.000 0.897 309 Q CB -0.491 27.832 28.738 -0.691 0.000 0.956 309 Q HN 0.448 nan 8.270 nan 0.000 0.483 310 Q N -1.781 117.876 119.800 -0.239 0.000 2.387 310 Q HA -0.013 4.333 4.340 0.009 0.000 0.212 310 Q C 1.036 177.031 176.000 -0.009 0.000 0.925 310 Q CA 0.604 56.357 55.803 -0.084 0.000 0.901 310 Q CB 0.172 28.892 28.738 -0.031 0.000 1.020 310 Q HN 0.657 nan 8.270 nan 0.000 0.545 311 Y N -0.862 119.427 120.300 -0.019 0.000 2.529 311 Y HA 0.333 4.889 4.550 0.010 0.000 0.290 311 Y C 0.070 175.943 175.900 -0.045 0.000 1.177 311 Y CA 0.004 58.068 58.100 -0.060 0.000 1.305 311 Y CB -0.019 38.389 38.460 -0.088 0.000 1.047 311 Y HN -0.148 nan 8.280 nan 0.000 0.522 312 L N 2.842 124.029 121.223 -0.059 0.000 2.384 312 L HA 0.432 4.777 4.340 0.009 0.000 0.261 312 L C -0.111 176.840 176.870 0.136 0.000 1.024 312 L CA -0.516 54.346 54.840 0.036 0.000 0.899 312 L CB 0.928 42.887 42.059 -0.166 0.000 1.243 312 L HN 0.062 nan 8.230 nan 0.000 0.449 313 R N 2.848 123.466 120.500 0.197 0.000 2.543 313 R HA 0.276 4.622 4.340 0.009 0.000 0.277 313 R C -2.272 174.260 176.300 0.387 0.000 1.074 313 R CA -1.461 54.778 56.100 0.231 0.000 1.076 313 R CB 0.843 31.235 30.300 0.152 0.000 0.993 313 R HN 0.198 nan 8.270 nan 0.000 0.459 314 P HA 0.145 nan 4.420 nan 0.000 0.276 314 P C -0.947 176.416 177.300 0.104 0.000 1.244 314 P CA -0.323 62.939 63.100 0.271 0.000 0.801 314 P CB 0.870 32.702 31.700 0.218 0.000 1.006 315 V N 1.560 121.474 119.914 0.000 0.000 2.760 315 V HA 0.252 4.377 4.120 0.009 0.000 0.309 315 V C -0.104 175.962 176.094 -0.048 0.000 1.077 315 V CA -0.673 61.624 62.300 -0.005 0.000 0.910 315 V CB 2.122 33.952 31.823 0.011 0.000 1.008 315 V HN 0.428 nan 8.190 nan 0.000 0.424 316 E N 2.517 122.700 120.200 -0.028 0.000 2.194 316 E HA 0.335 4.690 4.350 0.009 0.000 0.284 316 E C -1.076 175.503 176.600 -0.035 0.000 1.035 316 E CA -0.262 56.117 56.400 -0.034 0.000 0.836 316 E CB 1.480 31.168 29.700 -0.020 0.000 1.070 316 E HN 0.609 nan 8.360 nan 0.000 0.401 317 D N 1.312 121.686 120.400 -0.044 0.000 2.175 317 D HA 0.417 5.062 4.640 0.009 0.000 0.248 317 D C -0.032 176.250 176.300 -0.030 0.000 1.047 317 D CA -0.218 53.758 54.000 -0.040 0.000 0.883 317 D CB 0.997 41.765 40.800 -0.054 0.000 1.180 317 D HN 0.157 nan 8.370 nan 0.000 0.438 322 Q N 0.912 120.700 119.800 -0.021 0.000 2.360 322 Q HA 0.321 4.666 4.340 0.009 0.000 0.202 322 Q C -0.322 175.672 176.000 -0.009 0.000 0.915 322 Q CA 0.650 56.446 55.803 -0.011 0.000 0.943 322 Q CB -0.302 28.432 28.738 -0.007 0.000 1.064 322 Q HN 0.540 nan 8.270 nan 0.000 0.511 323 D N 0.840 121.225 120.400 -0.024 0.000 2.163 323 D HA 0.369 5.014 4.640 0.009 0.000 0.248 323 D C -1.089 175.178 176.300 -0.055 0.000 1.035 323 D CA -0.633 53.352 54.000 -0.025 0.000 0.872 323 D CB 1.403 42.173 40.800 -0.049 0.000 1.183 323 D HN 0.175 nan 8.370 nan 0.000 0.445 324 D N 0.836 121.210 120.400 -0.044 0.000 2.312 324 D HA 0.236 4.881 4.640 0.009 0.000 0.252 324 D C -0.426 175.672 176.300 -0.335 0.000 1.150 324 D CA 0.025 53.926 54.000 -0.165 0.000 0.870 324 D CB 0.720 41.478 40.800 -0.070 0.000 1.153 324 D HN 0.205 nan 8.370 nan 0.000 0.457 325 c N 2.894 121.201 118.600 -0.488 0.000 2.563 325 c HA 0.591 5.166 4.570 0.009 0.000 0.314 325 c C -0.767 173.031 174.090 -0.486 0.000 1.199 325 c CA -0.831 55.247 56.329 -0.418 0.000 1.564 325 c CB 0.257 42.648 42.510 -0.198 0.000 2.173 325 c HN 0.527 nan 8.230 nan 0.000 0.485 326 Y N 0.344 120.699 120.300 0.091 0.000 2.492 326 Y HA 0.550 5.106 4.550 0.009 0.000 0.346 326 Y C -0.018 175.996 175.900 0.190 0.000 0.997 326 Y CA -0.803 57.389 58.100 0.154 0.000 1.025 326 Y CB 1.361 39.950 38.460 0.216 0.000 1.263 326 Y HN 0.526 nan 8.280 nan 0.000 0.454 327 K N 1.941 122.542 120.400 0.335 0.000 2.138 327 K HA 0.398 4.723 4.320 0.009 0.000 0.263 327 K C -1.280 175.471 176.600 0.252 0.000 0.965 327 K CA -0.748 55.695 56.287 0.261 0.000 0.868 327 K CB 0.817 33.411 32.500 0.156 0.000 1.083 327 K HN 0.605 nan 8.250 nan 0.000 0.443 328 F N 3.275 123.161 119.950 -0.107 0.000 2.466 328 F HA 0.252 4.784 4.527 0.008 0.000 0.363 328 F C 0.174 175.946 175.800 -0.046 0.000 1.109 328 F CA -0.446 57.421 58.000 -0.223 0.000 1.161 328 F CB 0.585 39.114 39.000 -0.785 0.000 1.117 328 F HN 0.597 nan 8.300 nan 0.000 0.539 329 A N 7.956 130.592 122.820 -0.307 0.000 2.833 329 A HA 0.424 4.750 4.320 0.009 0.000 0.293 329 A C -0.070 177.317 177.584 -0.329 0.000 1.338 329 A CA -0.275 51.638 52.037 -0.207 0.000 0.959 329 A CB -1.047 17.933 19.000 -0.034 0.000 1.094 329 A HN 0.615 nan 8.150 nan 0.000 0.569 330 I N 1.541 121.680 120.570 -0.717 0.000 2.382 330 I HA 0.310 4.486 4.170 0.009 0.000 0.286 330 I C -0.027 176.042 176.117 -0.080 0.000 1.002 330 I CA -0.292 60.761 61.300 -0.411 0.000 1.135 330 I CB 2.020 39.696 38.000 -0.540 0.000 1.288 330 I HN 0.300 nan 8.210 nan 0.000 0.448 331 S N 4.140 119.836 115.700 -0.006 0.000 2.726 331 S HA 0.534 5.009 4.470 0.009 0.000 0.308 331 S C -0.597 173.734 174.600 -0.449 0.000 1.115 331 S CA -0.961 57.159 58.200 -0.133 0.000 0.965 331 S CB 1.778 64.904 63.200 -0.124 0.000 1.145 331 S HN 0.593 nan 8.310 nan 0.000 0.532 332 Q N 0.436 119.705 119.800 -0.885 0.000 2.394 332 Q HA 0.489 4.835 4.340 0.009 0.000 0.248 332 Q C -0.228 175.594 176.000 -0.296 0.000 0.992 332 Q CA -0.113 55.242 55.803 -0.747 0.000 0.888 332 Q CB 0.930 29.252 28.738 -0.694 0.000 1.257 332 Q HN 0.762 nan 8.270 nan 0.000 0.462 333 S N 0.033 115.629 115.700 -0.173 0.000 2.715 333 S HA 0.580 5.056 4.470 0.009 0.000 0.307 333 S C -0.416 174.124 174.600 -0.100 0.000 1.119 333 S CA -0.020 58.110 58.200 -0.118 0.000 0.937 333 S CB 1.582 64.727 63.200 -0.092 0.000 1.150 333 S HN 0.680 nan 8.310 nan 0.000 0.521 334 S N -0.124 115.512 115.700 -0.108 0.000 3.053 334 S HA 0.168 4.644 4.470 0.009 0.000 0.255 334 S C 0.037 174.524 174.600 -0.188 0.000 0.976 334 S CA 0.303 58.426 58.200 -0.128 0.000 1.159 334 S CB -0.414 62.735 63.200 -0.084 0.000 1.110 334 S HN 0.973 nan 8.310 nan 0.000 0.633 335 T N -0.501 113.950 114.554 -0.172 0.000 3.278 335 T HA 0.659 5.015 4.350 0.009 0.000 0.246 335 T C 0.957 175.531 174.700 -0.210 0.000 1.281 335 T CA 0.051 62.028 62.100 -0.204 0.000 1.281 335 T CB -0.162 68.606 68.868 -0.167 0.000 1.064 335 T HN 1.502 nan 8.240 nan 0.000 0.628 336 G N 1.555 110.227 108.800 -0.213 0.000 2.741 336 G HA2 -0.138 3.827 3.960 0.009 0.000 0.222 336 G HA3 -0.138 3.827 3.960 0.009 0.000 0.222 336 G C -0.344 174.504 174.900 -0.085 0.000 1.364 336 G CA -0.602 44.411 45.100 -0.146 0.000 0.866 336 G HN 0.699 nan 8.290 nan 0.000 0.555 337 T N 0.169 114.699 114.554 -0.039 0.000 2.817 337 T HA 0.512 4.868 4.350 0.009 0.000 0.293 337 T C 0.255 174.932 174.700 -0.038 0.000 0.964 337 T CA -0.056 62.035 62.100 -0.014 0.000 1.085 337 T CB 1.564 70.445 68.868 0.023 0.000 0.921 337 T HN 1.082 nan 8.240 nan 0.000 0.502 338 V N 5.072 124.966 119.914 -0.033 0.000 2.349 338 V HA 0.283 4.408 4.120 0.009 0.000 0.284 338 V C 0.046 176.143 176.094 0.006 0.000 1.014 338 V CA -0.707 61.573 62.300 -0.033 0.000 0.826 338 V CB 1.076 32.867 31.823 -0.053 0.000 1.009 338 V HN 0.925 nan 8.190 nan 0.000 0.431 339 M N 4.583 124.203 119.600 0.033 0.000 2.455 339 M HA 0.317 4.803 4.480 0.009 0.000 0.331 339 M C 1.068 177.418 176.300 0.084 0.000 1.481 339 M CA 0.422 55.762 55.300 0.066 0.000 1.362 339 M CB 0.200 32.858 32.600 0.096 0.000 1.564 339 M HN 0.772 nan 8.290 nan 0.000 0.458 340 G N 1.198 110.039 108.800 0.068 0.000 2.509 340 G HA2 0.496 4.462 3.960 0.009 0.000 0.269 340 G HA3 0.496 4.462 3.960 0.009 0.000 0.269 340 G C 0.850 175.805 174.900 0.091 0.000 1.416 340 G CA -0.065 45.077 45.100 0.069 0.000 1.052 340 G HN 0.732 nan 8.290 nan 0.000 0.542 341 A N -1.492 121.385 122.820 0.094 0.000 2.019 341 A HA 0.038 4.364 4.320 0.009 0.000 0.219 341 A C 2.453 180.103 177.584 0.110 0.000 1.164 341 A CA 1.723 53.825 52.037 0.109 0.000 0.644 341 A CB -0.540 18.573 19.000 0.188 0.000 0.805 341 A HN 0.433 nan 8.150 nan 0.000 0.449 342 V N 0.315 120.289 119.914 0.100 0.000 2.358 342 V HA -0.220 3.906 4.120 0.009 0.000 0.246 342 V C 2.385 178.541 176.094 0.105 0.000 1.047 342 V CA 1.716 64.071 62.300 0.091 0.000 1.035 342 V CB -0.411 31.456 31.823 0.075 0.000 0.658 342 V HN 0.552 nan 8.190 nan 0.000 0.452 343 I N -0.764 119.886 120.570 0.133 0.000 2.315 343 I HA -0.214 3.962 4.170 0.009 0.000 0.248 343 I C 2.301 178.598 176.117 0.299 0.000 1.117 343 I CA 1.774 63.198 61.300 0.207 0.000 1.404 343 I CB -0.572 37.537 38.000 0.181 0.000 1.071 343 I HN 0.335 nan 8.210 nan 0.000 0.419 344 M N -0.083 119.653 119.600 0.227 0.000 2.492 344 M HA -0.114 4.372 4.480 0.009 0.000 0.262 344 M C 1.862 178.249 176.300 0.145 0.000 1.090 344 M CA 1.042 56.491 55.300 0.247 0.000 1.110 344 M CB -0.204 32.472 32.600 0.127 0.000 1.407 344 M HN 0.180 nan 8.290 nan 0.000 0.470 345 E N 0.209 120.440 120.200 0.052 0.000 2.106 345 E HA -0.109 4.247 4.350 0.009 0.000 0.192 345 E C 2.117 178.631 176.600 -0.144 0.000 0.984 345 E CA 1.047 57.435 56.400 -0.022 0.000 0.806 345 E CB -0.267 29.440 29.700 0.012 0.000 0.750 345 E HN 0.612 nan 8.360 nan 0.000 0.458 346 G N 0.468 109.040 108.800 -0.379 0.000 2.501 346 G HA2 -0.170 3.795 3.960 0.009 0.000 0.220 346 G HA3 -0.170 3.795 3.960 0.009 0.000 0.220 346 G C 0.293 174.685 174.900 -0.845 0.000 1.114 346 G CA 0.619 45.199 45.100 -0.867 0.000 0.757 346 G HN 0.056 nan 8.290 nan 0.000 0.559 347 F N -3.040 116.969 119.950 0.099 0.000 2.588 347 F HA 0.465 4.997 4.527 0.009 0.000 0.314 347 F C -0.778 175.086 175.800 0.107 0.000 1.069 347 F CA -1.675 56.395 58.000 0.116 0.000 0.931 347 F CB 1.552 40.660 39.000 0.180 0.000 1.260 347 F HN -0.118 nan 8.300 nan 0.000 0.465 348 Y N 2.509 122.895 120.300 0.143 0.000 2.365 348 Y HA 0.571 5.126 4.550 0.009 0.000 0.340 348 Y C -0.796 174.993 175.900 -0.185 0.000 1.016 348 Y CA -1.084 57.001 58.100 -0.026 0.000 1.196 348 Y CB 0.749 39.184 38.460 -0.042 0.000 1.167 348 Y HN 0.287 nan 8.280 nan 0.000 0.509 349 V N 7.762 127.343 119.914 -0.555 0.000 2.334 349 V HA 0.311 4.437 4.120 0.009 0.000 0.281 349 V C -0.642 174.911 176.094 -0.901 0.000 1.016 349 V CA -0.961 60.867 62.300 -0.787 0.000 0.832 349 V CB 1.160 32.608 31.823 -0.625 0.000 0.999 349 V HN 0.552 nan 8.190 nan 0.000 0.439 350 V N 5.415 124.734 119.914 -0.992 0.000 2.407 350 V HA 0.407 4.532 4.120 0.009 0.000 0.278 350 V C -0.269 175.331 176.094 -0.823 0.000 1.037 350 V CA -0.331 61.511 62.300 -0.763 0.000 0.900 350 V CB 1.062 32.563 31.823 -0.537 0.000 0.983 350 V HN 0.701 nan 8.190 nan 0.000 0.459 351 F N 2.543 122.004 119.950 -0.816 0.000 2.467 351 F HA 0.273 4.805 4.527 0.009 0.000 0.349 351 F C 0.901 176.380 175.800 -0.536 0.000 1.182 351 F CA -0.403 57.058 58.000 -0.898 0.000 1.279 351 F CB 0.359 38.251 39.000 -1.847 0.000 1.626 351 F HN 0.453 nan 8.300 nan 0.000 0.596 352 D N 2.508 122.809 120.400 -0.165 0.000 2.545 352 D HA 0.062 4.707 4.640 0.009 0.000 0.227 352 D C 1.560 177.892 176.300 0.052 0.000 1.150 352 D CA 0.251 54.228 54.000 -0.038 0.000 1.046 352 D CB 0.193 40.980 40.800 -0.022 0.000 1.098 352 D HN 0.427 nan 8.370 nan 0.000 0.502 353 R N 1.366 121.927 120.500 0.101 0.000 2.081 353 R HA -0.133 4.212 4.340 0.009 0.000 0.235 353 R C 2.102 178.512 176.300 0.183 0.000 1.131 353 R CA 1.407 57.648 56.100 0.235 0.000 0.960 353 R CB 0.003 30.467 30.300 0.273 0.000 0.856 353 R HN 0.352 nan 8.270 nan 0.000 0.436 354 A N 0.894 123.793 122.820 0.132 0.000 1.978 354 A HA -0.165 4.160 4.320 0.009 0.000 0.220 354 A C 1.514 179.131 177.584 0.054 0.000 1.170 354 A CA 1.395 53.489 52.037 0.095 0.000 0.636 354 A CB -0.137 18.910 19.000 0.078 0.000 0.810 354 A HN 0.252 nan 8.150 nan 0.000 0.448 355 R N -1.586 118.932 120.500 0.029 0.000 2.662 355 R HA 0.223 4.569 4.340 0.009 0.000 0.396 355 R C -0.529 175.777 176.300 0.010 0.000 1.096 355 R CA -0.268 55.825 56.100 -0.011 0.000 1.081 355 R CB 0.287 30.536 30.300 -0.085 0.000 1.382 355 R HN 0.344 nan 8.270 nan 0.000 0.580 356 K N 1.918 122.355 120.400 0.063 0.000 3.177 356 K HA -0.254 4.071 4.320 0.009 0.000 0.266 356 K C -0.623 176.032 176.600 0.093 0.000 0.937 356 K CA 1.138 57.478 56.287 0.088 0.000 0.702 356 K CB -1.127 31.403 32.500 0.050 0.000 1.365 356 K HN 0.507 nan 8.250 nan 0.000 0.466 357 R N -0.911 119.644 120.500 0.092 0.000 2.707 357 R HA 0.559 4.904 4.340 0.009 0.000 0.272 357 R C -0.932 175.426 176.300 0.097 0.000 1.011 357 R CA -1.210 54.964 56.100 0.123 0.000 0.893 357 R CB 1.165 31.532 30.300 0.113 0.000 1.233 357 R HN -0.080 nan 8.270 nan 0.000 0.464 358 I N 1.562 122.170 120.570 0.064 0.000 2.362 358 I HA 0.418 4.594 4.170 0.009 0.000 0.289 358 I C 0.438 176.414 176.117 -0.236 0.000 0.994 358 I CA -0.461 60.678 61.300 -0.268 0.000 1.158 358 I CB 1.198 38.938 38.000 -0.432 0.000 1.315 358 I HN 0.894 nan 8.210 nan 0.000 0.451 359 G N 5.720 114.155 108.800 -0.608 0.000 2.367 359 G HA2 0.638 4.603 3.960 0.009 0.000 0.314 359 G HA3 0.638 4.603 3.960 0.009 0.000 0.314 359 G C -1.310 173.052 174.900 -0.897 0.000 1.130 359 G CA -0.216 44.246 45.100 -1.063 0.000 0.864 359 G HN 0.290 nan 8.290 nan 0.000 0.486 360 F N 0.969 120.568 119.950 -0.586 0.000 2.493 360 F HA 0.687 5.219 4.527 0.009 0.000 0.329 360 F C 0.513 176.110 175.800 -0.338 0.000 1.126 360 F CA -0.658 57.091 58.000 -0.418 0.000 0.937 360 F CB 2.400 41.184 39.000 -0.361 0.000 1.146 360 F HN 0.668 nan 8.300 nan 0.000 0.442 361 A N 1.905 124.695 122.820 -0.050 0.000 2.423 361 A HA 0.790 5.116 4.320 0.009 0.000 0.304 361 A C -1.021 176.762 177.584 0.332 0.000 1.104 361 A CA -0.897 51.184 52.037 0.074 0.000 0.757 361 A CB 1.155 20.082 19.000 -0.123 0.000 1.313 361 A HN 0.463 nan 8.150 nan 0.000 0.423 362 V N 1.845 121.962 119.914 0.337 0.000 2.509 362 V HA 0.123 4.248 4.120 0.009 0.000 0.297 362 V C 1.237 177.439 176.094 0.181 0.000 1.014 362 V CA 0.517 62.991 62.300 0.290 0.000 1.127 362 V CB 0.730 32.631 31.823 0.129 0.000 0.925 362 V HN 0.920 nan 8.190 nan 0.000 0.480 363 S N 4.309 120.083 115.700 0.123 0.000 2.572 363 S HA 0.339 4.814 4.470 0.009 0.000 0.279 363 S C 1.417 176.011 174.600 -0.010 0.000 1.341 363 S CA -0.040 58.215 58.200 0.091 0.000 1.043 363 S CB 1.259 64.496 63.200 0.062 0.000 0.887 363 S HN 0.976 nan 8.310 nan 0.000 0.516 364 A N 2.722 125.530 122.820 -0.020 0.000 1.933 364 A HA -0.085 4.241 4.320 0.009 0.000 0.218 364 A C 1.852 179.451 177.584 0.026 0.000 1.175 364 A CA 1.506 53.513 52.037 -0.051 0.000 0.628 364 A CB -1.233 17.723 19.000 -0.074 0.000 0.814 364 A HN 1.277 nan 8.150 nan 0.000 0.444 365 c N 0.542 119.161 118.600 0.033 0.000 2.365 365 c HA 0.552 5.128 4.570 0.009 0.000 0.386 365 c C 0.767 174.881 174.090 0.040 0.000 1.357 365 c CA -0.764 55.583 56.329 0.030 0.000 1.747 365 c CB -3.014 39.500 42.510 0.007 0.000 2.487 365 c HN 0.643 nan 8.230 nan 0.000 0.585 366 H N -0.487 118.497 119.070 -0.143 0.000 2.679 366 H HA 0.554 5.115 4.556 0.009 0.000 0.369 366 H C -0.145 175.070 175.328 -0.189 0.000 1.178 366 H CA -0.520 55.425 56.048 -0.171 0.000 1.419 366 H CB 0.793 30.459 29.762 -0.159 0.000 1.458 366 H HN 0.357 nan 8.280 nan 0.000 0.605 367 V N 0.797 120.548 119.914 -0.271 0.000 2.384 367 V HA 0.254 4.380 4.120 0.009 0.000 0.287 367 V C -0.385 175.571 176.094 -0.231 0.000 1.020 367 V CA -1.000 61.146 62.300 -0.256 0.000 0.850 367 V CB 0.492 32.219 31.823 -0.159 0.000 0.987 367 V HN 1.058 nan 8.190 nan 0.000 0.436 368 H N 1.281 120.107 119.070 -0.406 0.000 2.690 368 H HA 0.535 5.096 4.556 0.009 0.000 0.280 368 H C -0.427 174.724 175.328 -0.296 0.000 1.138 368 H CA -0.892 54.934 56.048 -0.369 0.000 1.241 368 H CB 1.051 30.572 29.762 -0.401 0.000 1.394 368 H HN 0.689 nan 8.280 nan 0.000 0.489 369 D N 2.627 122.888 120.400 -0.232 0.000 2.472 369 D HA -0.128 4.518 4.640 0.009 0.000 0.237 369 D C 1.064 177.219 176.300 -0.241 0.000 1.141 369 D CA 0.300 54.144 54.000 -0.260 0.000 0.875 369 D CB 1.077 41.751 40.800 -0.211 0.000 1.192 369 D HN 0.841 nan 8.370 nan 0.000 0.450 370 E N 1.885 121.867 120.200 -0.362 0.000 2.268 370 E HA -0.136 4.219 4.350 0.009 0.000 0.195 370 E C 0.843 177.049 176.600 -0.657 0.000 0.995 370 E CA 0.877 56.890 56.400 -0.645 0.000 0.836 370 E CB 0.103 29.170 29.700 -1.055 0.000 0.763 370 E HN 0.571 nan 8.360 nan 0.000 0.491 371 F N -1.188 118.751 119.950 -0.019 0.000 2.784 371 F HA 0.369 4.901 4.527 0.009 0.000 0.323 371 F C 0.688 176.495 175.800 0.011 0.000 1.085 371 F CA -0.455 57.547 58.000 0.003 0.000 1.196 371 F CB 0.908 39.915 39.000 0.012 0.000 1.053 371 F HN -0.331 nan 8.300 nan 0.000 0.578 372 R N -0.572 120.012 120.500 0.139 0.000 2.774 372 R HA 0.607 4.952 4.340 0.009 0.000 0.272 372 R C -1.204 175.125 176.300 0.048 0.000 1.000 372 R CA -0.642 55.518 56.100 0.099 0.000 0.906 372 R CB 2.390 32.751 30.300 0.102 0.000 1.227 372 R HN -0.187 nan 8.270 nan 0.000 0.468 373 T N 0.120 114.709 114.554 0.058 0.000 3.105 373 T HA 0.532 4.887 4.350 0.009 0.000 0.321 373 T C -1.276 173.467 174.700 0.072 0.000 1.135 373 T CA -0.431 61.708 62.100 0.064 0.000 1.053 373 T CB 1.329 70.257 68.868 0.099 0.000 1.133 373 T HN 0.687 nan 8.240 nan 0.000 0.463 374 A N 3.045 125.900 122.820 0.057 0.000 2.477 374 A HA 0.723 5.048 4.320 0.009 0.000 0.246 374 A C 0.540 178.214 177.584 0.149 0.000 1.078 374 A CA 0.168 52.249 52.037 0.072 0.000 0.770 374 A CB -0.248 18.710 19.000 -0.069 0.000 1.011 374 A HN 1.415 nan 8.150 nan 0.000 0.494 375 A N 2.074 125.026 122.820 0.219 0.000 2.475 375 A HA 0.644 4.969 4.320 0.009 0.000 0.301 375 A C -0.838 176.861 177.584 0.193 0.000 1.059 375 A CA -0.482 51.668 52.037 0.188 0.000 0.710 375 A CB 1.508 20.566 19.000 0.096 0.000 1.288 375 A HN 1.152 nan 8.150 nan 0.000 0.408 376 V N 1.901 121.904 119.914 0.148 0.000 2.350 376 V HA 0.464 4.589 4.120 0.009 0.000 0.276 376 V C -0.147 175.895 176.094 -0.086 0.000 1.028 376 V CA -0.156 62.140 62.300 -0.006 0.000 0.860 376 V CB 0.757 32.608 31.823 0.047 0.000 0.990 376 V HN 0.926 nan 8.190 nan 0.000 0.453 377 E N 2.609 122.678 120.200 -0.218 0.000 2.256 377 E HA 0.757 5.113 4.350 0.009 0.000 0.268 377 E C -0.010 176.338 176.600 -0.420 0.000 0.877 377 E CA -0.390 55.886 56.400 -0.208 0.000 0.757 377 E CB 2.494 32.202 29.700 0.014 0.000 1.183 377 E HN 0.870 nan 8.360 nan 0.000 0.418 378 G N 2.423 110.772 108.800 -0.752 0.000 2.687 378 G HA2 0.635 4.600 3.960 0.009 0.000 0.291 378 G HA3 0.635 4.600 3.960 0.009 0.000 0.291 378 G C -2.827 171.811 174.900 -0.437 0.000 1.420 378 G CA -0.931 43.600 45.100 -0.948 0.000 0.796 378 G HN 0.369 nan 8.290 nan 0.000 0.485 379 P HA 0.754 nan 4.420 nan 0.000 0.289 379 P C -1.575 175.468 177.300 -0.428 0.000 1.293 379 P CA -0.654 62.309 63.100 -0.228 0.000 0.897 379 P CB 1.837 33.624 31.700 0.146 0.000 1.166 380 F N -0.644 119.326 119.950 0.032 0.000 2.556 380 F HA 0.484 5.017 4.527 0.010 0.000 0.327 380 F C 0.358 176.198 175.800 0.066 0.000 1.059 380 F CA -1.043 56.997 58.000 0.068 0.000 0.953 380 F CB 1.753 40.838 39.000 0.143 0.000 1.227 380 F HN -0.005 nan 8.300 nan 0.000 0.478 381 V N 1.127 121.173 119.914 0.220 0.000 2.532 381 V HA 0.789 4.914 4.120 0.009 0.000 0.295 381 V C -0.874 175.284 176.094 0.107 0.000 1.041 381 V CA 0.033 62.413 62.300 0.133 0.000 0.926 381 V CB 1.715 33.588 31.823 0.084 0.000 0.992 381 V HN 0.848 nan 8.190 nan 0.000 0.457 382 T N 7.131 121.727 114.554 0.071 0.000 3.295 382 T HA 0.429 4.784 4.350 0.009 0.000 0.331 382 T C -0.881 173.836 174.700 0.028 0.000 1.142 382 T CA -0.480 61.636 62.100 0.026 0.000 1.078 382 T CB 1.002 69.875 68.868 0.008 0.000 1.150 382 T HN 0.540 nan 8.240 nan 0.000 0.465 383 L N 1.887 123.119 121.223 0.014 0.000 2.387 383 L HA 0.517 4.863 4.340 0.009 0.000 0.266 383 L C 0.103 176.981 176.870 0.013 0.000 1.059 383 L CA -0.906 53.944 54.840 0.017 0.000 0.801 383 L CB 0.470 42.536 42.059 0.012 0.000 1.223 383 L HN 0.725 nan 8.230 nan 0.000 0.456 384 D N 1.294 121.704 120.400 0.016 0.000 2.686 384 D HA -0.225 4.421 4.640 0.009 0.000 0.235 384 D C 1.113 177.425 176.300 0.019 0.000 1.160 384 D CA 0.710 54.718 54.000 0.014 0.000 0.645 384 D CB -0.439 40.364 40.800 0.006 0.000 1.039 384 D HN 0.610 nan 8.370 nan 0.000 0.423 385 M N -0.396 119.220 119.600 0.027 0.000 2.213 385 M HA -0.202 4.284 4.480 0.009 0.000 0.263 385 M C 1.570 177.894 176.300 0.040 0.000 1.062 385 M CA 1.768 57.089 55.300 0.034 0.000 1.105 385 M CB -0.115 32.510 32.600 0.041 0.000 1.385 385 M HN 0.024 nan 8.290 nan 0.000 0.417 386 E N -0.466 119.756 120.200 0.036 0.000 2.489 386 E HA -0.052 4.303 4.350 0.009 0.000 0.193 386 E C 0.791 177.409 176.600 0.030 0.000 1.057 386 E CA 0.424 56.847 56.400 0.038 0.000 0.866 386 E CB -0.343 29.378 29.700 0.035 0.000 0.916 386 E HN 0.310 nan 8.360 nan 0.000 0.500 387 D N -0.085 120.329 120.400 0.023 0.000 2.350 387 D HA -0.068 4.578 4.640 0.009 0.000 0.216 387 D C 0.804 177.120 176.300 0.026 0.000 0.968 387 D CA 0.484 54.493 54.000 0.014 0.000 0.894 387 D CB -0.131 40.671 40.800 0.004 0.000 0.909 387 D HN 0.289 nan 8.370 nan 0.000 0.520 388 c N 0.415 119.041 118.600 0.043 0.000 2.464 388 c HA 0.205 4.781 4.570 0.009 0.000 0.278 388 c C 1.645 175.796 174.090 0.103 0.000 1.375 388 c CA -0.170 56.199 56.329 0.066 0.000 1.761 388 c CB -0.912 41.646 42.510 0.079 0.000 1.944 388 c HN 0.232 nan 8.230 nan 0.000 0.509 389 G N -0.839 108.021 108.800 0.100 0.000 2.403 389 G HA2 0.367 4.333 3.960 0.009 0.000 0.259 389 G HA3 0.367 4.333 3.960 0.009 0.000 0.259 389 G C -0.882 174.116 174.900 0.163 0.000 1.244 389 G CA 0.038 45.220 45.100 0.136 0.000 0.849 389 G HN 0.436 nan 8.290 nan 0.000 0.532 390 Y N 2.477 122.833 120.300 0.094 0.000 2.299 390 Y HA 0.362 4.917 4.550 0.009 0.000 0.326 390 Y C 0.141 176.090 175.900 0.082 0.000 1.164 390 Y CA -0.653 57.509 58.100 0.103 0.000 1.234 390 Y CB 0.944 39.501 38.460 0.162 0.000 1.219 390 Y HN 0.430 nan 8.280 nan 0.000 0.497 391 N N 6.171 124.460 118.700 -0.686 0.000 2.295 391 N HA 0.269 5.015 4.740 0.009 0.000 0.293 391 N C -0.974 174.113 175.510 -0.706 0.000 1.040 391 N CA -0.471 52.282 53.050 -0.496 0.000 0.840 391 N CB 2.204 40.539 38.487 -0.254 0.000 1.468 391 N HN 0.572 nan 8.380 nan 0.000 0.478 392 I N 0.000 120.374 120.570 -0.327 0.000 2.984 392 I HA 0.000 4.176 4.170 0.009 0.000 0.288 392 I CA 0.000 61.224 61.300 -0.126 0.000 1.566 392 I CB 0.000 38.026 38.000 0.043 0.000 1.214 392 I HN 0.000 nan 8.210 nan 0.000 0.494