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 1kmy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIRSLGYMGF AVSDVAAWRS FLTQKLGLME AGTTDNGDLF RIDSRAWRIA DATA SEQUENCE VQQGEVDDLA FAGYEVADAA GLAQMADKLK QAGIAVTTGD ASLARRRGVT DATA SEQUENCE GLITFADPFG LPLEIYYGAS EVFEKPFLPG AAVSGFLTGE QGLGHFVRCV DATA SEQUENCE PDSDKALAFY TDVLGFQLSD VIDMKMGPDV TVPAYFLHCN ERHHTLAIAA DATA SEQUENCE FPLPKRIHHF MLEVASLDDV GFAFDRVDAD GLITSTLGRH TNDHMVSFYA DATA SEQUENCE STPSGVEVEY GWSARTVDRS WVVVRHDSPS MWGHKSVR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.498 174.600 -0.170 0.000 1.055 2 S CA 0.000 58.108 58.200 -0.153 0.000 1.107 2 S CB 0.000 63.118 63.200 -0.137 0.000 0.593 3 I N 3.686 124.117 120.570 -0.231 0.000 2.598 3 I HA 0.108 4.278 4.170 0.000 0.000 0.284 3 I C 1.482 177.455 176.117 -0.240 0.000 1.140 3 I CA -0.092 61.057 61.300 -0.251 0.000 1.420 3 I CB 0.440 38.194 38.000 -0.410 0.000 1.387 3 I HN 0.595 nan 8.210 nan 0.000 0.553 4 R N 3.593 123.996 120.500 -0.161 0.000 2.175 4 R HA 0.178 4.518 4.340 0.000 0.000 0.202 4 R C 0.336 176.585 176.300 -0.086 0.000 1.018 4 R CA 0.450 56.477 56.100 -0.121 0.000 1.029 4 R CB -0.013 30.234 30.300 -0.089 0.000 0.959 4 R HN 0.818 nan 8.270 nan 0.000 0.480 5 S N -0.919 114.757 115.700 -0.040 0.000 2.656 5 S HA 0.234 4.704 4.470 0.000 0.000 0.265 5 S C -1.466 173.244 174.600 0.183 0.000 1.110 5 S CA -1.077 57.153 58.200 0.049 0.000 0.821 5 S CB 0.659 63.875 63.200 0.027 0.000 1.099 5 S HN 0.010 nan 8.310 nan 0.000 0.471 6 L N 2.124 123.477 121.223 0.217 0.000 2.313 6 L HA 0.762 5.102 4.340 0.000 0.000 0.282 6 L C 1.000 177.889 176.870 0.031 0.000 1.092 6 L CA 0.945 55.873 54.840 0.148 0.000 0.831 6 L CB 0.589 42.731 42.059 0.139 0.000 1.159 6 L HN 1.044 nan 8.230 nan 0.000 0.442 7 G N 4.514 113.289 108.800 -0.042 0.000 2.559 7 G HA2 0.109 4.069 3.960 0.000 0.000 0.209 7 G HA3 0.109 4.069 3.960 0.000 0.000 0.209 7 G C -0.429 174.421 174.900 -0.083 0.000 1.151 7 G CA 0.805 45.907 45.100 0.003 0.000 0.824 7 G HN 0.673 nan 8.290 nan 0.000 0.543 8 Y N -2.264 117.966 120.300 -0.117 0.000 2.670 8 Y HA 0.802 5.352 4.550 -0.000 0.000 0.334 8 Y C -1.024 174.782 175.900 -0.157 0.000 1.185 8 Y CA -2.590 55.346 58.100 -0.273 0.000 1.053 8 Y CB 0.946 38.951 38.460 -0.758 0.000 1.298 8 Y HN -0.064 nan 8.280 nan 0.000 0.459 9 M N 1.080 120.749 119.600 0.115 0.000 2.531 9 M HA 0.709 5.189 4.480 0.000 0.000 0.286 9 M C -0.724 175.274 176.300 -0.504 0.000 1.232 9 M CA -0.844 54.295 55.300 -0.268 0.000 0.877 9 M CB 3.129 35.474 32.600 -0.425 0.000 1.726 9 M HN 1.070 nan 8.290 nan 0.000 0.463 10 G N 1.395 109.401 108.800 -1.324 0.000 2.566 10 G HA2 0.808 4.768 3.960 0.000 0.000 0.311 10 G HA3 0.808 4.768 3.960 0.000 0.000 0.311 10 G C -1.891 172.317 174.900 -1.153 0.000 1.322 10 G CA -0.309 43.989 45.100 -1.335 0.000 0.969 10 G HN 0.483 nan 8.290 nan 0.000 0.490 11 F N 0.936 120.552 119.950 -0.556 0.000 2.508 11 F HA 0.664 5.192 4.527 0.000 0.000 0.325 11 F C 0.541 176.081 175.800 -0.432 0.000 1.090 11 F CA -0.772 56.899 58.000 -0.548 0.000 0.945 11 F CB 2.787 41.282 39.000 -0.843 0.000 1.156 11 F HN 0.590 nan 8.300 nan 0.000 0.463 12 A N 3.232 125.955 122.820 -0.161 0.000 2.277 12 A HA 0.734 5.054 4.320 0.000 0.000 0.318 12 A C -0.883 176.615 177.584 -0.143 0.000 1.339 12 A CA -0.585 51.377 52.037 -0.126 0.000 0.875 12 A CB 0.354 19.313 19.000 -0.069 0.000 1.158 12 A HN 0.769 nan 8.150 nan 0.000 0.514 13 V N 0.891 120.687 119.914 -0.196 0.000 3.001 13 V HA 0.741 4.861 4.120 0.000 0.000 0.314 13 V C 0.883 176.945 176.094 -0.054 0.000 1.099 13 V CA 0.134 62.334 62.300 -0.166 0.000 0.989 13 V CB 1.537 33.092 31.823 -0.448 0.000 1.040 13 V HN 1.084 nan 8.190 nan 0.000 0.434 14 S N -0.086 115.624 115.700 0.017 0.000 2.446 14 S HA 0.038 4.508 4.470 0.000 0.000 0.225 14 S C 0.591 175.224 174.600 0.056 0.000 1.016 14 S CA 1.095 59.314 58.200 0.033 0.000 0.943 14 S CB -0.212 63.012 63.200 0.040 0.000 0.786 14 S HN 0.933 nan 8.310 nan 0.000 0.508 15 D N 0.993 121.459 120.400 0.111 0.000 2.432 15 D HA 0.399 5.039 4.640 0.000 0.000 0.265 15 D C 0.792 177.215 176.300 0.204 0.000 1.160 15 D CA -0.443 53.637 54.000 0.134 0.000 0.911 15 D CB 1.342 42.217 40.800 0.125 0.000 1.052 15 D HN -0.007 nan 8.370 nan 0.000 0.508 16 V N 2.855 122.847 119.914 0.129 0.000 2.407 16 V HA -0.193 3.927 4.120 0.000 0.000 0.248 16 V C 2.452 178.671 176.094 0.208 0.000 1.055 16 V CA 2.110 64.499 62.300 0.148 0.000 1.049 16 V CB -0.502 31.370 31.823 0.082 0.000 0.662 16 V HN 0.607 nan 8.190 nan 0.000 0.455 17 A N 0.037 122.949 122.820 0.154 0.000 1.902 17 A HA -0.090 4.230 4.320 0.000 0.000 0.217 17 A C 2.434 180.110 177.584 0.154 0.000 1.181 17 A CA 1.965 54.087 52.037 0.141 0.000 0.623 17 A CB -0.736 18.320 19.000 0.093 0.000 0.818 17 A HN 0.555 nan 8.150 nan 0.000 0.443 18 A N -1.588 121.318 122.820 0.144 0.000 1.902 18 A HA -0.145 4.175 4.320 0.000 0.000 0.217 18 A C 1.949 179.588 177.584 0.093 0.000 1.181 18 A CA 1.408 53.496 52.037 0.086 0.000 0.623 18 A CB -0.825 18.194 19.000 0.031 0.000 0.818 18 A HN 0.721 nan 8.150 nan 0.000 0.443 19 W N -0.154 121.153 121.300 0.012 0.000 2.381 19 W HA -0.078 4.582 4.660 0.000 0.000 0.301 19 W C 2.592 179.111 176.519 -0.001 0.000 1.205 19 W CA 1.751 59.092 57.345 -0.007 0.000 1.285 19 W CB -0.211 29.213 29.460 -0.059 0.000 1.133 19 W HN 0.331 nan 8.180 nan 0.000 0.521 20 R N -0.015 120.675 120.500 0.316 0.000 2.083 20 R HA -0.212 4.128 4.340 0.000 0.000 0.237 20 R C 2.399 178.823 176.300 0.206 0.000 1.137 20 R CA 2.048 58.349 56.100 0.335 0.000 0.951 20 R CB -0.887 29.640 30.300 0.380 0.000 0.851 20 R HN 0.090 nan 8.270 nan 0.000 0.434 21 S N -0.455 115.341 115.700 0.160 0.000 2.383 21 S HA -0.159 4.311 4.470 0.000 0.000 0.227 21 S C 1.682 176.322 174.600 0.067 0.000 1.026 21 S CA 1.131 59.395 58.200 0.105 0.000 0.981 21 S CB -0.419 62.833 63.200 0.087 0.000 0.818 21 S HN 0.467 nan 8.310 nan 0.000 0.472 22 F N 2.112 121.999 119.950 -0.106 0.000 2.075 22 F HA 0.040 4.567 4.527 0.000 0.000 0.297 22 F C 1.860 177.566 175.800 -0.157 0.000 1.113 22 F CA 1.541 59.429 58.000 -0.186 0.000 1.218 22 F CB -0.503 38.279 39.000 -0.363 0.000 0.984 22 F HN 0.181 nan 8.300 nan 0.000 0.472 23 L N -0.218 120.907 121.223 -0.164 0.000 2.046 23 L HA -0.214 4.126 4.340 0.000 0.000 0.208 23 L C 2.544 179.339 176.870 -0.123 0.000 1.077 23 L CA 1.920 56.614 54.840 -0.245 0.000 0.747 23 L CB -1.223 40.568 42.059 -0.447 0.000 0.896 23 L HN 0.379 nan 8.230 nan 0.000 0.432 24 T N -3.774 110.772 114.554 -0.014 0.000 2.814 24 T HA -0.119 4.231 4.350 0.000 0.000 0.254 24 T C 1.787 176.498 174.700 0.020 0.000 1.037 24 T CA 0.471 62.624 62.100 0.087 0.000 1.143 24 T CB -0.275 68.700 68.868 0.178 0.000 0.866 24 T HN 0.285 nan 8.240 nan 0.000 0.431 25 Q N 0.402 120.190 119.800 -0.020 0.000 2.172 25 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 25 Q C 2.352 178.288 176.000 -0.107 0.000 0.964 25 Q CA 0.741 56.518 55.803 -0.043 0.000 0.855 25 Q CB 0.056 28.780 28.738 -0.024 0.000 0.918 25 Q HN 0.350 nan 8.270 nan 0.000 0.444 26 K N 0.499 120.761 120.400 -0.229 0.000 2.121 26 K HA 0.090 4.410 4.320 0.000 0.000 0.203 26 K C 1.994 178.384 176.600 -0.349 0.000 1.041 26 K CA 0.690 56.775 56.287 -0.337 0.000 0.969 26 K CB 0.017 32.163 32.500 -0.590 0.000 0.799 26 K HN 0.177 nan 8.250 nan 0.000 0.456 27 L N -0.203 120.787 121.223 -0.388 0.000 2.446 27 L HA 0.144 4.484 4.340 0.000 0.000 0.219 27 L C 0.990 177.981 176.870 0.201 0.000 1.116 27 L CA 0.630 55.356 54.840 -0.190 0.000 0.844 27 L CB -0.266 41.702 42.059 -0.152 0.000 0.970 27 L HN 0.426 nan 8.230 nan 0.000 0.457 28 G N 0.700 109.590 108.800 0.150 0.000 2.136 28 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 28 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 28 G C -0.032 175.131 174.900 0.437 0.000 0.989 28 G CA -0.260 45.010 45.100 0.283 0.000 0.682 28 G HN 0.111 nan 8.290 nan 0.000 0.522 29 L N -0.092 121.338 121.223 0.345 0.000 2.472 29 L HA 0.631 4.971 4.340 0.000 0.000 0.260 29 L C 1.103 178.196 176.870 0.372 0.000 1.209 29 L CA -0.073 54.981 54.840 0.357 0.000 0.817 29 L CB 0.845 43.047 42.059 0.238 0.000 1.106 29 L HN 0.375 nan 8.230 nan 0.000 0.479 30 M N 1.911 121.767 119.600 0.426 0.000 2.157 30 M HA 0.246 4.726 4.480 0.000 0.000 0.354 30 M C -0.175 176.277 176.300 0.252 0.000 1.170 30 M CA -0.351 55.104 55.300 0.258 0.000 1.060 30 M CB 0.755 33.470 32.600 0.192 0.000 1.615 30 M HN 0.538 nan 8.290 nan 0.000 0.460 31 E N 3.449 123.736 120.200 0.145 0.000 2.299 31 E HA 0.223 4.573 4.350 0.000 0.000 0.272 31 E C -0.236 176.291 176.600 -0.122 0.000 1.043 31 E CA -0.011 56.339 56.400 -0.084 0.000 0.895 31 E CB 0.829 30.518 29.700 -0.018 0.000 1.011 31 E HN 0.816 nan 8.360 nan 0.000 0.432 32 A N 4.135 126.822 122.820 -0.222 0.000 2.574 32 A HA 0.479 4.799 4.320 0.000 0.000 0.283 32 A C 0.592 178.090 177.584 -0.144 0.000 1.270 32 A CA 0.415 52.386 52.037 -0.111 0.000 0.945 32 A CB -0.007 18.980 19.000 -0.023 0.000 1.127 32 A HN 0.855 nan 8.150 nan 0.000 0.522 33 G N -1.178 107.506 108.800 -0.193 0.000 2.710 33 G HA2 0.095 4.055 3.960 0.000 0.000 0.668 33 G HA3 0.095 4.055 3.960 0.000 0.000 0.668 33 G C -0.451 174.333 174.900 -0.194 0.000 1.320 33 G CA -0.401 44.604 45.100 -0.158 0.000 0.860 33 G HN 0.750 nan 8.290 nan 0.000 0.538 34 T N 0.801 115.267 114.554 -0.147 0.000 2.863 34 T HA 0.888 5.238 4.350 0.000 0.000 0.285 34 T C 0.542 175.158 174.700 -0.140 0.000 1.009 34 T CA 0.411 62.424 62.100 -0.146 0.000 0.989 34 T CB 1.818 70.624 68.868 -0.104 0.000 1.004 34 T HN 1.702 nan 8.240 nan 0.000 0.455 35 T N -1.927 112.528 114.554 -0.165 0.000 2.618 35 T HA 0.380 4.730 4.350 0.000 0.000 0.293 35 T C 0.143 174.747 174.700 -0.160 0.000 1.093 35 T CA -0.645 61.358 62.100 -0.161 0.000 1.061 35 T CB 1.035 69.781 68.868 -0.204 0.000 1.498 35 T HN 0.468 nan 8.240 nan 0.000 0.494 36 D N -0.381 119.925 120.400 -0.157 0.000 2.363 36 D HA -0.028 4.612 4.640 0.000 0.000 0.226 36 D C 1.004 177.191 176.300 -0.188 0.000 1.020 36 D CA 0.332 54.245 54.000 -0.145 0.000 0.892 36 D CB -0.385 40.342 40.800 -0.122 0.000 0.900 36 D HN 0.445 nan 8.370 nan 0.000 0.531 37 N N 0.278 118.822 118.700 -0.261 0.000 2.299 37 N HA 0.179 4.919 4.740 0.000 0.000 0.187 37 N C 0.698 176.026 175.510 -0.303 0.000 1.099 37 N CA 0.837 53.673 53.050 -0.356 0.000 0.867 37 N CB 0.786 38.917 38.487 -0.594 0.000 0.974 37 N HN 0.365 nan 8.380 nan 0.000 0.477 38 G N -0.264 108.401 108.800 -0.225 0.000 2.526 38 G HA2 -0.195 3.765 3.960 0.000 0.000 0.250 38 G HA3 -0.195 3.765 3.960 0.000 0.000 0.250 38 G C -1.485 173.316 174.900 -0.165 0.000 1.289 38 G CA -0.651 44.356 45.100 -0.155 0.000 0.947 38 G HN 0.223 nan 8.290 nan 0.000 0.517 39 D N 0.666 121.011 120.400 -0.091 0.000 2.348 39 D HA 0.529 5.169 4.640 0.000 0.000 0.253 39 D C 0.673 176.852 176.300 -0.203 0.000 1.161 39 D CA 0.310 54.230 54.000 -0.134 0.000 0.876 39 D CB 0.745 41.572 40.800 0.045 0.000 1.160 39 D HN 0.528 nan 8.370 nan 0.000 0.459 40 L N 2.936 123.919 121.223 -0.400 0.000 2.325 40 L HA 0.541 4.881 4.340 0.000 0.000 0.278 40 L C -0.550 176.010 176.870 -0.517 0.000 1.023 40 L CA -0.828 53.845 54.840 -0.278 0.000 0.811 40 L CB 0.823 42.760 42.059 -0.203 0.000 1.249 40 L HN 0.221 nan 8.230 nan 0.000 0.431 41 F N 0.967 121.024 119.950 0.179 0.000 2.565 41 F HA 0.603 5.130 4.527 -0.000 0.000 0.313 41 F C 0.098 176.000 175.800 0.171 0.000 1.091 41 F CA -0.696 57.405 58.000 0.167 0.000 0.915 41 F CB 1.942 41.038 39.000 0.161 0.000 1.208 41 F HN 0.295 nan 8.300 nan 0.000 0.453 42 R N 2.530 123.214 120.500 0.307 0.000 2.778 42 R HA 0.689 5.029 4.340 0.000 0.000 0.277 42 R C 0.300 176.679 176.300 0.132 0.000 0.977 42 R CA -0.729 55.494 56.100 0.204 0.000 0.950 42 R CB 2.134 32.582 30.300 0.248 0.000 1.165 42 R HN 0.850 nan 8.270 nan 0.000 0.474 43 I N -3.282 117.158 120.570 -0.216 0.000 4.557 43 I HA 0.341 4.511 4.170 0.000 0.000 0.333 43 I C -0.501 175.048 176.117 -0.947 0.000 1.332 43 I CA -0.308 60.562 61.300 -0.717 0.000 1.240 43 I CB 0.593 38.053 38.000 -0.900 0.000 1.312 43 I HN 0.511 nan 8.210 nan 0.000 0.457 44 D N 0.680 120.739 120.400 -0.567 0.000 3.557 44 D HA 0.127 4.767 4.640 0.000 0.000 0.331 44 D C 0.872 177.054 176.300 -0.197 0.000 1.442 44 D CA 0.504 54.264 54.000 -0.400 0.000 0.971 44 D CB 0.158 40.818 40.800 -0.232 0.000 1.423 44 D HN -0.096 nan 8.370 nan 0.000 0.604 45 S N -1.469 114.102 115.700 -0.214 0.000 2.453 45 S HA 0.005 4.475 4.470 0.000 0.000 0.231 45 S C 0.884 175.284 174.600 -0.332 0.000 1.005 45 S CA 0.049 58.023 58.200 -0.377 0.000 0.949 45 S CB -0.414 62.261 63.200 -0.876 0.000 0.774 45 S HN 0.353 nan 8.310 nan 0.000 0.510 46 R N 1.379 121.746 120.500 -0.221 0.000 2.623 46 R HA 0.350 4.690 4.340 0.000 0.000 0.271 46 R C 1.687 177.935 176.300 -0.087 0.000 1.043 46 R CA 0.502 56.504 56.100 -0.163 0.000 1.083 46 R CB -0.190 30.009 30.300 -0.168 0.000 0.974 46 R HN 0.365 nan 8.270 nan 0.000 0.436 47 A N 3.927 126.727 122.820 -0.033 0.000 1.986 47 A HA -0.115 4.205 4.320 0.000 0.000 0.220 47 A C 0.374 178.095 177.584 0.228 0.000 1.171 47 A CA 1.648 53.742 52.037 0.095 0.000 0.640 47 A CB -0.272 18.825 19.000 0.161 0.000 0.811 47 A HN 0.778 nan 8.150 nan 0.000 0.451 48 W N -4.443 116.833 121.300 -0.041 0.000 3.298 48 W HA 0.654 5.314 4.660 -0.000 0.000 0.302 48 W C -0.584 175.939 176.519 0.008 0.000 1.255 48 W CA -0.768 56.564 57.345 -0.022 0.000 1.196 48 W CB 0.414 29.839 29.460 -0.058 0.000 1.364 48 W HN -0.165 nan 8.180 nan 0.000 0.566 49 R N 0.967 121.483 120.500 0.027 0.000 2.470 49 R HA 0.419 4.759 4.340 0.000 0.000 0.210 49 R C 0.142 176.509 176.300 0.112 0.000 0.873 49 R CA 0.234 56.257 56.100 -0.129 0.000 1.015 49 R CB 1.121 31.382 30.300 -0.064 0.000 1.348 49 R HN 0.488 nan 8.270 nan 0.000 0.650 50 I N 1.069 121.870 120.570 0.386 0.000 2.498 50 I HA 0.450 4.620 4.170 0.000 0.000 0.290 50 I C -0.742 175.710 176.117 0.557 0.000 1.032 50 I CA -0.986 60.569 61.300 0.425 0.000 1.073 50 I CB 2.166 40.355 38.000 0.315 0.000 1.251 50 I HN -0.086 nan 8.210 nan 0.000 0.426 51 A N 6.272 129.321 122.820 0.381 0.000 2.342 51 A HA 0.818 5.138 4.320 0.000 0.000 0.323 51 A C -0.949 176.692 177.584 0.095 0.000 1.125 51 A CA -0.510 51.615 52.037 0.145 0.000 0.785 51 A CB 1.544 20.462 19.000 -0.138 0.000 1.221 51 A HN 0.423 nan 8.150 nan 0.000 0.463 52 V N 3.282 123.264 119.914 0.112 0.000 2.409 52 V HA 0.411 4.531 4.120 0.000 0.000 0.291 52 V C -0.260 175.811 176.094 -0.037 0.000 1.020 52 V CA -0.320 61.978 62.300 -0.005 0.000 0.848 52 V CB 1.152 33.020 31.823 0.075 0.000 0.990 52 V HN 1.026 nan 8.190 nan 0.000 0.430 53 Q N 2.487 122.233 119.800 -0.090 0.000 2.399 53 Q HA 0.511 4.851 4.340 0.000 0.000 0.276 53 Q C -0.772 175.180 176.000 -0.079 0.000 1.098 53 Q CA -0.903 54.860 55.803 -0.066 0.000 0.827 53 Q CB 2.239 30.952 28.738 -0.041 0.000 1.386 53 Q HN 0.566 nan 8.270 nan 0.000 0.443 54 Q N 0.674 120.443 119.800 -0.051 0.000 2.304 54 Q HA 0.511 4.851 4.340 0.000 0.000 0.260 54 Q C -0.773 175.203 176.000 -0.041 0.000 0.965 54 Q CA 0.294 56.072 55.803 -0.041 0.000 0.898 54 Q CB 1.064 29.788 28.738 -0.022 0.000 1.196 54 Q HN 0.851 nan 8.270 nan 0.000 0.402 55 G N 2.655 111.431 108.800 -0.040 0.000 2.547 55 G HA2 0.219 4.179 3.960 0.000 0.000 0.291 55 G HA3 0.219 4.179 3.960 0.000 0.000 0.291 55 G C -0.328 174.561 174.900 -0.019 0.000 1.471 55 G CA -0.487 44.595 45.100 -0.030 0.000 0.798 55 G HN 0.508 nan 8.290 nan 0.000 0.504 56 E N 0.148 120.342 120.200 -0.010 0.000 2.250 56 E HA -0.046 4.304 4.350 0.000 0.000 0.192 56 E C 2.760 179.364 176.600 0.005 0.000 0.986 56 E CA 1.232 57.632 56.400 0.000 0.000 0.849 56 E CB -0.098 29.603 29.700 0.002 0.000 0.797 56 E HN 0.619 nan 8.360 nan 0.000 0.482 57 V N -0.263 119.652 119.914 0.001 0.000 2.594 57 V HA -0.123 3.997 4.120 0.000 0.000 0.253 57 V C 0.356 176.463 176.094 0.023 0.000 1.069 57 V CA 1.111 63.416 62.300 0.009 0.000 1.082 57 V CB -0.644 31.180 31.823 0.001 0.000 0.680 57 V HN 0.030 nan 8.190 nan 0.000 0.469 58 D N 1.407 121.819 120.400 0.019 0.000 2.737 58 D HA -0.139 4.501 4.640 0.000 0.000 0.238 58 D C -0.175 176.179 176.300 0.091 0.000 1.157 58 D CA 1.621 55.654 54.000 0.055 0.000 0.694 58 D CB -0.954 39.894 40.800 0.079 0.000 1.021 58 D HN 0.873 nan 8.370 nan 0.000 0.420 59 D N -0.874 119.568 120.400 0.071 0.000 2.779 59 D HA 0.291 4.931 4.640 0.000 0.000 0.331 59 D C -1.053 175.266 176.300 0.033 0.000 1.331 59 D CA -0.699 53.362 54.000 0.102 0.000 0.866 59 D CB 0.768 41.592 40.800 0.039 0.000 1.409 59 D HN 0.020 nan 8.370 nan 0.000 0.486 60 L N 1.300 122.462 121.223 -0.102 0.000 2.462 60 L HA 0.515 4.855 4.340 0.000 0.000 0.272 60 L C 0.865 177.507 176.870 -0.381 0.000 1.166 60 L CA 0.628 55.148 54.840 -0.534 0.000 0.880 60 L CB 0.680 42.370 42.059 -0.616 0.000 1.142 60 L HN 0.523 nan 8.230 nan 0.000 0.473 61 A N 5.530 128.073 122.820 -0.462 0.000 2.014 61 A HA 0.355 4.675 4.320 0.000 0.000 0.210 61 A C 0.127 177.695 177.584 -0.027 0.000 1.188 61 A CA 0.873 52.797 52.037 -0.188 0.000 0.731 61 A CB -0.228 18.723 19.000 -0.081 0.000 0.858 61 A HN 0.820 nan 8.150 nan 0.000 0.464 62 F N -4.608 115.200 119.950 -0.237 0.000 2.744 62 F HA 0.716 5.243 4.527 0.000 0.000 0.311 62 F C -0.840 174.864 175.800 -0.160 0.000 1.144 62 F CA -1.111 56.800 58.000 -0.148 0.000 0.938 62 F CB 0.688 39.655 39.000 -0.055 0.000 1.292 62 F HN 0.188 nan 8.300 nan 0.000 0.444 63 A N 0.783 123.654 122.820 0.086 0.000 2.414 63 A HA 0.885 5.205 4.320 0.000 0.000 0.306 63 A C -0.680 176.874 177.584 -0.050 0.000 1.054 63 A CA -0.481 51.526 52.037 -0.049 0.000 0.724 63 A CB 1.404 20.359 19.000 -0.074 0.000 1.267 63 A HN 1.768 nan 8.150 nan 0.000 0.418 64 G N 0.435 109.043 108.800 -0.320 0.000 2.478 64 G HA2 0.571 4.531 3.960 0.000 0.000 0.317 64 G HA3 0.571 4.531 3.960 0.000 0.000 0.317 64 G C -1.236 173.392 174.900 -0.453 0.000 1.259 64 G CA -0.275 44.488 45.100 -0.563 0.000 0.933 64 G HN 0.527 nan 8.290 nan 0.000 0.478 65 Y N 0.598 120.916 120.300 0.029 0.000 2.342 65 Y HA 0.382 4.932 4.550 -0.000 0.000 0.334 65 Y C 0.670 176.391 175.900 -0.298 0.000 1.067 65 Y CA -0.649 57.439 58.100 -0.021 0.000 1.128 65 Y CB 2.161 40.680 38.460 0.098 0.000 1.200 65 Y HN 0.544 nan 8.280 nan 0.000 0.464 66 E N 3.241 123.283 120.200 -0.263 0.000 2.197 66 E HA 0.512 4.862 4.350 0.000 0.000 0.281 66 E C -1.167 175.250 176.600 -0.305 0.000 0.995 66 E CA -0.769 55.245 56.400 -0.643 0.000 0.808 66 E CB 1.062 30.485 29.700 -0.462 0.000 1.093 66 E HN 0.518 nan 8.360 nan 0.000 0.394 67 V N 1.031 120.777 119.914 -0.280 0.000 3.093 67 V HA 0.653 4.773 4.120 0.000 0.000 0.320 67 V C 0.893 176.937 176.094 -0.083 0.000 1.093 67 V CA 0.030 62.249 62.300 -0.136 0.000 1.016 67 V CB 1.250 33.018 31.823 -0.091 0.000 1.096 67 V HN 0.816 nan 8.190 nan 0.000 0.452 68 A N 1.129 123.908 122.820 -0.068 0.000 1.968 68 A HA 0.225 4.545 4.320 0.000 0.000 0.217 68 A C 0.740 178.316 177.584 -0.012 0.000 1.169 68 A CA 1.752 53.769 52.037 -0.033 0.000 0.638 68 A CB -0.823 18.150 19.000 -0.046 0.000 0.812 68 A HN 1.257 nan 8.150 nan 0.000 0.446 69 D N -4.956 115.379 120.400 -0.109 0.000 2.851 69 D HA 0.471 5.111 4.640 0.000 0.000 0.339 69 D C 0.542 176.398 176.300 -0.741 0.000 1.347 69 D CA 0.051 53.870 54.000 -0.302 0.000 0.888 69 D CB 0.421 41.105 40.800 -0.195 0.000 1.431 69 D HN 0.070 nan 8.370 nan 0.000 0.509 70 A N -0.184 122.007 122.820 -1.049 0.000 1.972 70 A HA 0.227 4.547 4.320 0.000 0.000 0.219 70 A C 2.081 179.432 177.584 -0.388 0.000 1.169 70 A CA 2.595 54.075 52.037 -0.928 0.000 0.635 70 A CB -1.253 17.397 19.000 -0.583 0.000 0.810 70 A HN 0.739 nan 8.150 nan 0.000 0.446 71 A N -0.403 122.253 122.820 -0.275 0.000 1.898 71 A HA 0.164 4.484 4.320 0.000 0.000 0.216 71 A C 2.402 179.898 177.584 -0.147 0.000 1.181 71 A CA 1.781 53.721 52.037 -0.163 0.000 0.620 71 A CB -1.342 17.584 19.000 -0.124 0.000 0.819 71 A HN 0.693 nan 8.150 nan 0.000 0.442 72 G N -0.225 108.476 108.800 -0.165 0.000 2.418 72 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 72 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 72 G C 1.485 176.321 174.900 -0.107 0.000 1.158 72 G CA 1.219 46.243 45.100 -0.128 0.000 0.771 72 G HN 0.445 nan 8.290 nan 0.000 0.545 73 L N 1.326 122.479 121.223 -0.117 0.000 2.046 73 L HA 0.138 4.478 4.340 0.000 0.000 0.208 73 L C 3.101 179.950 176.870 -0.035 0.000 1.077 73 L CA 2.101 56.924 54.840 -0.028 0.000 0.747 73 L CB -0.713 41.379 42.059 0.056 0.000 0.896 73 L HN 0.238 nan 8.230 nan 0.000 0.432 74 A N -1.187 121.594 122.820 -0.065 0.000 1.883 74 A HA -0.277 4.043 4.320 0.000 0.000 0.217 74 A C 2.176 179.722 177.584 -0.063 0.000 1.186 74 A CA 1.906 53.911 52.037 -0.054 0.000 0.624 74 A CB -0.611 18.352 19.000 -0.062 0.000 0.822 74 A HN 0.644 nan 8.150 nan 0.000 0.444 75 Q N -1.317 118.437 119.800 -0.077 0.000 2.030 75 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 75 Q C 2.252 178.195 176.000 -0.094 0.000 0.986 75 Q CA 1.699 57.453 55.803 -0.083 0.000 0.843 75 Q CB -0.326 28.358 28.738 -0.090 0.000 0.904 75 Q HN 0.545 nan 8.270 nan 0.000 0.420 76 M N 0.044 119.586 119.600 -0.097 0.000 2.108 76 M HA -0.139 4.341 4.480 0.000 0.000 0.261 76 M C 2.318 178.533 176.300 -0.142 0.000 1.066 76 M CA 1.605 56.832 55.300 -0.122 0.000 1.107 76 M CB -1.379 31.164 32.600 -0.095 0.000 1.356 76 M HN 0.266 nan 8.290 nan 0.000 0.406 77 A N 0.341 123.102 122.820 -0.097 0.000 1.908 77 A HA -0.192 4.128 4.320 0.000 0.000 0.218 77 A C 1.915 179.438 177.584 -0.102 0.000 1.181 77 A CA 2.073 54.053 52.037 -0.095 0.000 0.627 77 A CB -0.755 18.222 19.000 -0.039 0.000 0.818 77 A HN 0.414 nan 8.150 nan 0.000 0.445 78 D N -0.566 119.782 120.400 -0.086 0.000 2.097 78 D HA -0.121 4.519 4.640 0.000 0.000 0.197 78 D C 1.899 178.142 176.300 -0.096 0.000 0.984 78 D CA 1.412 55.364 54.000 -0.079 0.000 0.826 78 D CB -0.290 40.470 40.800 -0.067 0.000 0.973 78 D HN 0.506 nan 8.370 nan 0.000 0.460 79 K N 0.196 120.526 120.400 -0.117 0.000 2.063 79 K HA -0.109 4.211 4.320 0.000 0.000 0.208 79 K C 2.223 178.730 176.600 -0.154 0.000 1.048 79 K CA 0.767 56.974 56.287 -0.133 0.000 0.928 79 K CB -0.135 32.273 32.500 -0.154 0.000 0.713 79 K HN 0.093 nan 8.250 nan 0.000 0.442 80 L N 0.600 121.705 121.223 -0.196 0.000 2.056 80 L HA -0.190 4.150 4.340 0.000 0.000 0.207 80 L C 2.364 179.154 176.870 -0.133 0.000 1.078 80 L CA 1.384 56.091 54.840 -0.220 0.000 0.749 80 L CB -0.275 41.557 42.059 -0.377 0.000 0.901 80 L HN 0.109 nan 8.230 nan 0.000 0.433 81 K N -0.496 119.839 120.400 -0.110 0.000 2.032 81 K HA -0.198 4.122 4.320 0.000 0.000 0.209 81 K C 2.157 178.723 176.600 -0.058 0.000 1.048 81 K CA 1.159 57.404 56.287 -0.069 0.000 0.927 81 K CB -0.154 32.313 32.500 -0.056 0.000 0.712 81 K HN 0.227 nan 8.250 nan 0.000 0.441 82 Q N -0.181 119.581 119.800 -0.064 0.000 2.297 82 Q HA -0.097 4.243 4.340 0.000 0.000 0.208 82 Q C 1.762 177.731 176.000 -0.052 0.000 0.981 82 Q CA 1.293 57.064 55.803 -0.055 0.000 0.876 82 Q CB -0.088 28.615 28.738 -0.059 0.000 0.921 82 Q HN 0.333 nan 8.270 nan 0.000 0.446 83 A N -0.632 122.152 122.820 -0.060 0.000 2.238 83 A HA 0.374 4.694 4.320 0.000 0.000 0.210 83 A C 1.385 178.953 177.584 -0.026 0.000 1.179 83 A CA 0.817 52.827 52.037 -0.045 0.000 0.827 83 A CB 0.031 18.997 19.000 -0.055 0.000 0.856 83 A HN 0.369 nan 8.150 nan 0.000 0.488 84 G N -0.528 108.254 108.800 -0.030 0.000 2.137 84 G HA2 -0.169 3.791 3.960 0.000 0.000 0.237 84 G HA3 -0.169 3.791 3.960 0.000 0.000 0.237 84 G C -0.097 174.795 174.900 -0.013 0.000 1.002 84 G CA 0.159 45.246 45.100 -0.021 0.000 0.702 84 G HN 0.306 nan 8.290 nan 0.000 0.515 85 I N 0.927 121.489 120.570 -0.014 0.000 2.396 85 I HA 0.587 4.757 4.170 0.000 0.000 0.292 85 I C 1.025 177.146 176.117 0.008 0.000 0.999 85 I CA -0.766 60.541 61.300 0.010 0.000 1.310 85 I CB 1.222 39.236 38.000 0.024 0.000 1.404 85 I HN 0.354 nan 8.210 nan 0.000 0.496 86 A N 7.099 129.942 122.820 0.038 0.000 2.395 86 A HA 0.494 4.814 4.320 0.000 0.000 0.286 86 A C -0.129 177.509 177.584 0.091 0.000 1.193 86 A CA -0.251 51.814 52.037 0.046 0.000 0.852 86 A CB -0.095 18.931 19.000 0.044 0.000 1.118 86 A HN 0.474 nan 8.150 nan 0.000 0.524 87 V N 2.799 122.748 119.914 0.060 0.000 2.581 87 V HA 0.598 4.718 4.120 0.000 0.000 0.303 87 V C 0.253 176.401 176.094 0.090 0.000 1.041 87 V CA -0.413 61.943 62.300 0.094 0.000 0.907 87 V CB 2.022 33.846 31.823 0.001 0.000 0.994 87 V HN 0.853 nan 8.190 nan 0.000 0.442 88 T N 1.948 116.578 114.554 0.126 0.000 2.812 88 T HA 0.326 4.676 4.350 0.000 0.000 0.282 88 T C -0.034 174.725 174.700 0.099 0.000 0.990 88 T CA -0.394 61.761 62.100 0.091 0.000 0.960 88 T CB 1.346 70.261 68.868 0.079 0.000 0.948 88 T HN 0.683 nan 8.240 nan 0.000 0.438 89 T N 3.207 117.806 114.554 0.075 0.000 2.752 89 T HA 0.363 4.713 4.350 0.000 0.000 0.295 89 T C 1.128 175.870 174.700 0.070 0.000 0.923 89 T CA -0.519 61.629 62.100 0.080 0.000 1.112 89 T CB 0.351 69.258 68.868 0.063 0.000 0.884 89 T HN 0.752 nan 8.240 nan 0.000 0.525 90 G N 3.641 112.490 108.800 0.082 0.000 2.353 90 G HA2 0.208 4.168 3.960 0.000 0.000 0.239 90 G HA3 0.208 4.168 3.960 0.000 0.000 0.239 90 G C 0.297 175.220 174.900 0.038 0.000 1.295 90 G CA -0.667 44.465 45.100 0.054 0.000 0.884 90 G HN 0.818 nan 8.290 nan 0.000 0.537 91 D N 1.096 121.506 120.400 0.017 0.000 2.383 91 D HA 0.289 4.929 4.640 0.000 0.000 0.248 91 D C 1.494 177.796 176.300 0.002 0.000 1.170 91 D CA 0.034 54.040 54.000 0.010 0.000 0.977 91 D CB 1.215 42.015 40.800 0.001 0.000 1.120 91 D HN 0.326 nan 8.370 nan 0.000 0.481 92 A N 0.989 123.810 122.820 0.002 0.000 1.986 92 A HA -0.216 4.104 4.320 0.000 0.000 0.220 92 A C 2.286 179.858 177.584 -0.020 0.000 1.171 92 A CA 2.359 54.394 52.037 -0.005 0.000 0.640 92 A CB -0.908 18.091 19.000 -0.002 0.000 0.811 92 A HN 0.624 nan 8.150 nan 0.000 0.451 93 S N -0.914 114.771 115.700 -0.025 0.000 2.356 93 S HA -0.140 4.330 4.470 0.000 0.000 0.223 93 S C 1.917 176.482 174.600 -0.058 0.000 1.032 93 S CA 1.552 59.728 58.200 -0.041 0.000 1.005 93 S CB -0.399 62.776 63.200 -0.040 0.000 0.867 93 S HN 0.495 nan 8.310 nan 0.000 0.449 94 L N 1.805 122.995 121.223 -0.055 0.000 2.056 94 L HA 0.217 4.557 4.340 0.000 0.000 0.207 94 L C 2.551 179.379 176.870 -0.070 0.000 1.078 94 L CA 1.991 56.784 54.840 -0.077 0.000 0.749 94 L CB -1.282 40.737 42.059 -0.066 0.000 0.901 94 L HN 0.336 nan 8.230 nan 0.000 0.433 95 A N -0.333 122.466 122.820 -0.036 0.000 1.908 95 A HA -0.238 4.082 4.320 0.000 0.000 0.218 95 A C 2.422 179.982 177.584 -0.040 0.000 1.181 95 A CA 1.927 53.950 52.037 -0.025 0.000 0.627 95 A CB -0.555 18.438 19.000 -0.012 0.000 0.818 95 A HN 0.508 nan 8.150 nan 0.000 0.445 96 R N -1.153 119.319 120.500 -0.046 0.000 2.092 96 R HA -0.083 4.257 4.340 0.000 0.000 0.231 96 R C 2.513 178.766 176.300 -0.079 0.000 1.119 96 R CA 1.360 57.431 56.100 -0.050 0.000 0.970 96 R CB -0.302 29.970 30.300 -0.045 0.000 0.864 96 R HN 0.599 nan 8.270 nan 0.000 0.440 97 R N 0.741 121.176 120.500 -0.109 0.000 2.096 97 R HA -0.074 4.267 4.340 0.000 0.000 0.235 97 R C 1.782 177.949 176.300 -0.223 0.000 1.127 97 R CA 1.227 57.224 56.100 -0.171 0.000 0.968 97 R CB 0.124 30.313 30.300 -0.186 0.000 0.861 97 R HN 0.025 nan 8.270 nan 0.000 0.440 98 R N -0.576 119.831 120.500 -0.154 0.000 2.240 98 R HA 0.068 4.408 4.340 0.000 0.000 0.203 98 R C 0.980 177.354 176.300 0.123 0.000 1.011 98 R CA 0.887 56.942 56.100 -0.077 0.000 1.007 98 R CB -0.076 30.176 30.300 -0.079 0.000 0.911 98 R HN 0.533 nan 8.270 nan 0.000 0.468 99 G N 1.418 110.239 108.800 0.035 0.000 2.198 99 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 99 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 99 G C 0.201 175.125 174.900 0.039 0.000 1.042 99 G CA 0.478 45.619 45.100 0.068 0.000 0.791 99 G HN 0.311 nan 8.290 nan 0.000 0.502 100 V N -4.343 115.570 119.914 -0.001 0.000 3.103 100 V HA 0.906 5.026 4.120 0.000 0.000 0.318 100 V C 1.139 177.187 176.094 -0.078 0.000 1.114 100 V CA 0.395 62.682 62.300 -0.021 0.000 1.020 100 V CB 1.439 33.263 31.823 0.003 0.000 1.085 100 V HN 0.151 nan 8.190 nan 0.000 0.446 101 T N 0.969 115.398 114.554 -0.208 0.000 2.894 101 T HA 0.395 4.745 4.350 0.000 0.000 0.258 101 T C 0.695 175.201 174.700 -0.323 0.000 1.043 101 T CA 1.237 63.150 62.100 -0.312 0.000 1.141 101 T CB -0.086 68.495 68.868 -0.478 0.000 0.873 101 T HN 1.340 nan 8.240 nan 0.000 0.449 102 G N 0.693 109.220 108.800 -0.455 0.000 2.733 102 G HA2 0.648 4.608 3.960 0.000 0.000 0.297 102 G HA3 0.648 4.608 3.960 0.000 0.000 0.297 102 G C -1.895 173.067 174.900 0.102 0.000 1.422 102 G CA -0.898 44.158 45.100 -0.074 0.000 0.942 102 G HN 0.472 nan 8.290 nan 0.000 0.510 103 L N -0.345 120.982 121.223 0.173 0.000 2.622 103 L HA 0.895 5.235 4.340 0.000 0.000 0.258 103 L C -1.229 175.763 176.870 0.205 0.000 0.996 103 L CA -1.389 53.594 54.840 0.238 0.000 0.858 103 L CB 2.227 44.438 42.059 0.253 0.000 1.449 103 L HN 0.748 nan 8.230 nan 0.000 0.411 104 I N -0.476 120.240 120.570 0.245 0.000 2.689 104 I HA 0.877 5.047 4.170 0.000 0.000 0.299 104 I C -0.430 175.883 176.117 0.328 0.000 1.059 104 I CA -0.406 61.038 61.300 0.241 0.000 1.055 104 I CB 2.330 40.457 38.000 0.212 0.000 1.243 104 I HN 0.813 nan 8.210 nan 0.000 0.425 105 T N 1.668 116.405 114.554 0.305 0.000 2.908 105 T HA 0.874 5.224 4.350 0.000 0.000 0.290 105 T C -0.627 174.332 174.700 0.432 0.000 1.034 105 T CA -0.583 61.679 62.100 0.270 0.000 1.010 105 T CB 1.980 70.910 68.868 0.103 0.000 1.068 105 T HN 0.928 nan 8.240 nan 0.000 0.481 106 F N -1.711 118.297 119.950 0.096 0.000 3.332 106 F HA 0.832 5.359 4.527 -0.000 0.000 0.327 106 F C -1.738 174.113 175.800 0.086 0.000 1.128 106 F CA -1.571 56.478 58.000 0.082 0.000 0.854 106 F CB 0.535 39.596 39.000 0.100 0.000 1.500 106 F HN 0.914 nan 8.300 nan 0.000 0.485 107 A N 0.628 123.499 122.820 0.086 0.000 2.498 107 A HA 0.642 4.962 4.320 0.000 0.000 0.298 107 A C -1.477 176.070 177.584 -0.063 0.000 1.075 107 A CA -0.274 51.727 52.037 -0.060 0.000 0.714 107 A CB 1.187 20.164 19.000 -0.038 0.000 1.299 107 A HN 0.960 nan 8.150 nan 0.000 0.407 108 D N 0.865 121.172 120.400 -0.155 0.000 2.377 108 D HA 0.280 4.920 4.640 0.000 0.000 0.245 108 D C -1.976 173.958 176.300 -0.610 0.000 1.196 108 D CA -1.568 52.124 54.000 -0.512 0.000 0.962 108 D CB -0.014 40.698 40.800 -0.148 0.000 1.127 108 D HN 0.091 nan 8.370 nan 0.000 0.471 109 P HA -0.078 nan 4.420 nan 0.000 0.219 109 P C 0.096 176.824 177.300 -0.953 0.000 1.144 109 P CA 1.193 63.712 63.100 -0.969 0.000 0.806 109 P CB -0.119 30.851 31.700 -1.216 0.000 0.771 110 F N -2.572 117.300 119.950 -0.130 0.000 2.791 110 F HA 0.472 4.999 4.527 0.000 0.000 0.308 110 F C 1.514 177.290 175.800 -0.039 0.000 1.138 110 F CA -0.054 57.912 58.000 -0.057 0.000 1.294 110 F CB -0.045 38.943 39.000 -0.019 0.000 0.975 110 F HN -0.093 nan 8.300 nan 0.000 0.512 111 G N 1.056 109.864 108.800 0.013 0.000 2.143 111 G HA2 -0.308 3.652 3.960 0.000 0.000 0.249 111 G HA3 -0.308 3.652 3.960 0.000 0.000 0.249 111 G C -0.190 174.725 174.900 0.024 0.000 0.981 111 G CA -0.172 44.938 45.100 0.016 0.000 0.665 111 G HN 0.307 nan 8.290 nan 0.000 0.528 112 L N 1.873 123.122 121.223 0.043 0.000 2.313 112 L HA 0.662 5.002 4.340 0.000 0.000 0.282 112 L C -2.041 174.833 176.870 0.005 0.000 1.092 112 L CA -2.275 52.590 54.840 0.041 0.000 0.831 112 L CB 0.644 42.762 42.059 0.099 0.000 1.159 112 L HN -0.108 nan 8.230 nan 0.000 0.442 113 P HA 0.229 nan 4.420 nan 0.000 0.271 113 P C -1.064 176.210 177.300 -0.043 0.000 1.226 113 P CA 0.217 63.299 63.100 -0.031 0.000 0.765 113 P CB 0.605 32.320 31.700 0.024 0.000 0.835 114 L N 3.315 124.392 121.223 -0.243 0.000 2.341 114 L HA 0.557 4.897 4.340 0.000 0.000 0.267 114 L C 0.371 177.034 176.870 -0.346 0.000 1.009 114 L CA -0.692 53.976 54.840 -0.287 0.000 0.819 114 L CB 2.191 43.968 42.059 -0.469 0.000 1.323 114 L HN 0.277 nan 8.230 nan 0.000 0.425 115 E N 2.414 122.598 120.200 -0.025 0.000 2.292 115 E HA 0.576 4.926 4.350 0.000 0.000 0.272 115 E C -1.384 175.411 176.600 0.326 0.000 0.881 115 E CA -0.581 55.917 56.400 0.164 0.000 0.754 115 E CB 3.290 33.129 29.700 0.232 0.000 1.201 115 E HN 0.371 nan 8.360 nan 0.000 0.425 116 I N 3.256 124.082 120.570 0.427 0.000 2.406 116 I HA 0.420 4.590 4.170 0.000 0.000 0.290 116 I C -0.953 175.360 176.117 0.327 0.000 0.999 116 I CA -0.856 60.658 61.300 0.357 0.000 1.124 116 I CB 0.781 38.989 38.000 0.348 0.000 1.289 116 I HN 0.568 nan 8.210 nan 0.000 0.441 117 Y N 5.909 126.311 120.300 0.169 0.000 2.677 117 Y HA 0.773 5.323 4.550 -0.000 0.000 0.334 117 Y C -1.496 174.534 175.900 0.215 0.000 1.154 117 Y CA -1.383 56.822 58.100 0.175 0.000 1.070 117 Y CB 1.304 39.852 38.460 0.148 0.000 1.294 117 Y HN 0.502 nan 8.280 nan 0.000 0.475 118 Y N -1.285 119.114 120.300 0.165 0.000 2.597 118 Y HA 0.701 5.251 4.550 -0.000 0.000 0.340 118 Y C 0.132 176.183 175.900 0.251 0.000 1.097 118 Y CA -1.662 56.481 58.100 0.071 0.000 1.037 118 Y CB 1.746 40.212 38.460 0.010 0.000 1.305 118 Y HN 1.443 nan 8.280 nan 0.000 0.463 119 G N 0.833 109.722 108.800 0.149 0.000 2.353 119 G HA2 0.145 4.105 3.960 0.000 0.000 0.294 119 G HA3 0.145 4.105 3.960 0.000 0.000 0.294 119 G C 0.068 175.013 174.900 0.076 0.000 1.077 119 G CA -0.002 45.131 45.100 0.055 0.000 1.098 119 G HN 1.464 nan 8.290 nan 0.000 0.511 120 A N 0.073 123.007 122.820 0.191 0.000 2.346 120 A HA 0.793 5.113 4.320 0.000 0.000 0.252 120 A C 1.012 178.633 177.584 0.062 0.000 1.089 120 A CA 0.598 52.704 52.037 0.116 0.000 0.797 120 A CB 0.557 19.644 19.000 0.145 0.000 1.047 120 A HN 1.269 nan 8.150 nan 0.000 0.494 121 S N 1.058 116.777 115.700 0.030 0.000 2.513 121 S HA 0.338 4.808 4.470 0.000 0.000 0.276 121 S C -0.228 174.369 174.600 -0.004 0.000 1.254 121 S CA -0.494 57.726 58.200 0.032 0.000 1.053 121 S CB 0.550 63.781 63.200 0.051 0.000 0.958 121 S HN 0.638 nan 8.310 nan 0.000 0.491 122 E N 1.523 121.721 120.200 -0.003 0.000 2.222 122 E HA 0.409 4.759 4.350 0.000 0.000 0.272 122 E C -0.342 176.213 176.600 -0.075 0.000 0.982 122 E CA -0.634 55.703 56.400 -0.105 0.000 0.842 122 E CB 1.868 31.536 29.700 -0.053 0.000 1.144 122 E HN 0.465 nan 8.360 nan 0.000 0.397 123 V N -0.235 119.575 119.914 -0.175 0.000 2.575 123 V HA 0.255 4.375 4.120 0.000 0.000 0.281 123 V C 0.488 176.562 176.094 -0.034 0.000 1.087 123 V CA -0.469 61.804 62.300 -0.045 0.000 1.193 123 V CB -0.930 30.893 31.823 -0.001 0.000 1.426 123 V HN 0.578 nan 8.190 nan 0.000 0.623 124 F N 1.816 121.804 119.950 0.064 0.000 2.250 124 F HA -0.091 4.436 4.527 -0.000 0.000 0.301 124 F C 2.582 178.419 175.800 0.062 0.000 1.077 124 F CA 1.878 59.917 58.000 0.066 0.000 1.348 124 F CB 0.177 39.210 39.000 0.055 0.000 1.040 124 F HN 0.531 nan 8.300 nan 0.000 0.509 125 E N 1.321 121.652 120.200 0.218 0.000 2.478 125 E HA -0.145 4.205 4.350 0.000 0.000 0.198 125 E C -0.007 176.655 176.600 0.103 0.000 1.046 125 E CA 0.817 57.300 56.400 0.139 0.000 0.870 125 E CB -0.390 29.373 29.700 0.106 0.000 0.818 125 E HN 0.340 nan 8.360 nan 0.000 0.527 126 K N 2.705 123.164 120.400 0.099 0.000 2.606 126 K HA 0.294 4.614 4.320 0.000 0.000 0.196 126 K C -2.499 174.160 176.600 0.098 0.000 1.048 126 K CA -1.999 54.334 56.287 0.077 0.000 1.017 126 K CB 1.436 33.971 32.500 0.058 0.000 1.413 126 K HN 0.050 nan 8.250 nan 0.000 0.568 127 P HA -0.161 nan 4.420 nan 0.000 0.261 127 P C -0.262 177.129 177.300 0.151 0.000 1.173 127 P CA -0.062 63.126 63.100 0.147 0.000 0.760 127 P CB 0.346 32.121 31.700 0.126 0.000 0.783 128 F N 5.029 125.020 119.950 0.068 0.000 2.602 128 F HA 0.184 4.711 4.527 -0.000 0.000 0.385 128 F C -0.309 175.543 175.800 0.087 0.000 1.063 128 F CA -0.083 57.963 58.000 0.076 0.000 1.233 128 F CB 0.122 39.177 39.000 0.091 0.000 1.067 128 F HN 0.183 nan 8.300 nan 0.000 0.564 129 L N 10.025 130.822 121.223 -0.710 0.000 2.415 129 L HA 0.554 4.894 4.340 0.000 0.000 0.268 129 L C -2.517 173.885 176.870 -0.780 0.000 0.984 129 L CA -2.328 52.164 54.840 -0.581 0.000 0.853 129 L CB 1.211 43.130 42.059 -0.233 0.000 1.215 129 L HN 0.420 nan 8.230 nan 0.000 0.419 130 P HA 0.157 nan 4.420 nan 0.000 0.269 130 P C 0.532 177.774 177.300 -0.097 0.000 1.215 130 P CA -0.095 62.809 63.100 -0.328 0.000 0.780 130 P CB 1.036 32.750 31.700 0.022 0.000 0.898 131 G N 0.706 109.526 108.800 0.034 0.000 2.744 131 G HA2 0.279 4.239 3.960 0.000 0.000 0.211 131 G HA3 0.279 4.239 3.960 0.000 0.000 0.211 131 G C 0.456 175.371 174.900 0.026 0.000 1.143 131 G CA 0.611 45.735 45.100 0.041 0.000 0.788 131 G HN 0.866 nan 8.290 nan 0.000 0.534 132 A N -1.194 121.650 122.820 0.040 0.000 2.593 132 A HA 0.787 5.107 4.320 0.000 0.000 0.290 132 A C -0.307 177.279 177.584 0.003 0.000 1.126 132 A CA -0.100 51.941 52.037 0.007 0.000 0.695 132 A CB 0.558 19.565 19.000 0.012 0.000 1.290 132 A HN 0.970 nan 8.150 nan 0.000 0.414 133 A N 0.573 123.360 122.820 -0.055 0.000 2.541 133 A HA 0.517 4.837 4.320 0.000 0.000 0.293 133 A C -0.414 177.161 177.584 -0.014 0.000 1.307 133 A CA 0.161 52.151 52.037 -0.079 0.000 0.978 133 A CB -1.126 17.745 19.000 -0.215 0.000 1.111 133 A HN 1.322 nan 8.150 nan 0.000 0.535 134 V N 3.099 123.037 119.914 0.039 0.000 2.577 134 V HA 0.220 4.340 4.120 0.000 0.000 0.303 134 V C 1.304 177.424 176.094 0.044 0.000 1.042 134 V CA 0.181 62.503 62.300 0.038 0.000 0.872 134 V CB 1.726 33.565 31.823 0.026 0.000 0.998 134 V HN 1.060 nan 8.190 nan 0.000 0.423 135 S N 2.826 118.533 115.700 0.012 0.000 2.423 135 S HA 0.261 4.731 4.470 0.000 0.000 0.231 135 S C 0.805 175.447 174.600 0.070 0.000 1.014 135 S CA 0.763 58.988 58.200 0.041 0.000 0.965 135 S CB 0.085 63.301 63.200 0.026 0.000 0.785 135 S HN 1.827 nan 8.310 nan 0.000 0.495 136 G N -0.590 108.202 108.800 -0.013 0.000 2.340 136 G HA2 0.420 4.380 3.960 0.000 0.000 0.300 136 G HA3 0.420 4.380 3.960 0.000 0.000 0.300 136 G C -1.530 173.247 174.900 -0.206 0.000 1.488 136 G CA -1.131 43.982 45.100 0.022 0.000 0.878 136 G HN 0.154 nan 8.290 nan 0.000 0.618 137 F N -0.196 119.739 119.950 -0.024 0.000 2.458 137 F HA 0.674 5.201 4.527 0.000 0.000 0.330 137 F C 0.554 176.326 175.800 -0.048 0.000 1.082 137 F CA -0.802 57.163 58.000 -0.057 0.000 0.995 137 F CB 2.279 41.212 39.000 -0.111 0.000 1.170 137 F HN 0.386 nan 8.300 nan 0.000 0.478 138 L N 3.496 124.803 121.223 0.139 0.000 2.255 138 L HA 0.383 4.723 4.340 0.000 0.000 0.289 138 L C 0.262 177.175 176.870 0.073 0.000 1.046 138 L CA 0.184 55.074 54.840 0.082 0.000 0.816 138 L CB 0.373 42.464 42.059 0.054 0.000 1.197 138 L HN 0.990 nan 8.230 nan 0.000 0.427 139 T N 0.695 115.280 114.554 0.051 0.000 2.964 139 T HA 0.603 4.953 4.350 0.000 0.000 0.161 139 T C 1.039 175.755 174.700 0.026 0.000 0.859 139 T CA 0.356 62.474 62.100 0.030 0.000 1.015 139 T CB -0.388 68.482 68.868 0.003 0.000 2.138 139 T HN 0.809 nan 8.240 nan 0.000 0.367 140 G N 2.506 111.321 108.800 0.024 0.000 2.582 140 G HA2 -0.369 3.591 3.960 0.000 0.000 0.288 140 G HA3 -0.369 3.591 3.960 0.000 0.000 0.288 140 G C 0.735 175.650 174.900 0.024 0.000 1.247 140 G CA 0.987 46.105 45.100 0.031 0.000 0.972 140 G HN 1.197 nan 8.290 nan 0.000 0.557 141 E N 0.480 120.692 120.200 0.019 0.000 2.409 141 E HA -0.068 4.282 4.350 0.000 0.000 0.198 141 E C 2.014 178.616 176.600 0.003 0.000 1.024 141 E CA 1.445 57.850 56.400 0.008 0.000 0.861 141 E CB -0.155 29.547 29.700 0.002 0.000 0.788 141 E HN 0.700 nan 8.360 nan 0.000 0.521 142 Q N 0.756 120.561 119.800 0.009 0.000 2.360 142 Q HA 0.159 4.499 4.340 0.000 0.000 0.202 142 Q C 0.813 176.829 176.000 0.027 0.000 0.915 142 Q CA 0.213 56.022 55.803 0.011 0.000 0.943 142 Q CB 0.697 29.440 28.738 0.008 0.000 1.064 142 Q HN 0.415 nan 8.270 nan 0.000 0.511 143 G N 1.108 109.924 108.800 0.026 0.000 2.645 143 G HA2 -0.331 3.629 3.960 0.000 0.000 0.239 143 G HA3 -0.331 3.629 3.960 0.000 0.000 0.239 143 G C 0.217 175.138 174.900 0.036 0.000 1.331 143 G CA -0.104 45.016 45.100 0.034 0.000 0.890 143 G HN 0.230 nan 8.290 nan 0.000 0.572 144 L N 0.897 122.145 121.223 0.042 0.000 2.017 144 L HA 0.436 4.776 4.340 0.000 0.000 0.208 144 L C 1.928 178.843 176.870 0.075 0.000 1.073 144 L CA 3.751 58.620 54.840 0.048 0.000 0.745 144 L CB -0.918 41.173 42.059 0.053 0.000 0.894 144 L HN 2.432 nan 8.230 nan 0.000 0.432 145 G N -2.578 106.276 108.800 0.090 0.000 2.534 145 G HA2 0.152 4.112 3.960 0.000 0.000 0.142 145 G HA3 0.152 4.112 3.960 0.000 0.000 0.142 145 G C -1.145 173.825 174.900 0.116 0.000 1.178 145 G CA -0.112 45.029 45.100 0.068 0.000 1.037 145 G HN 0.769 nan 8.290 nan 0.000 0.474 146 H N -1.015 118.120 119.070 0.108 0.000 2.990 146 H HA 0.777 5.333 4.556 -0.000 0.000 0.343 146 H C -1.547 173.905 175.328 0.207 0.000 1.270 146 H CA -0.676 55.398 56.048 0.043 0.000 1.118 146 H CB 2.137 31.842 29.762 -0.096 0.000 1.861 146 H HN 1.317 nan 8.280 nan 0.000 0.544 147 F N -0.752 119.415 119.950 0.362 0.000 2.631 147 F HA 0.581 5.108 4.527 -0.000 0.000 0.308 147 F C -2.082 173.775 175.800 0.094 0.000 1.097 147 F CA -1.224 56.906 58.000 0.217 0.000 0.952 147 F CB 1.048 40.162 39.000 0.189 0.000 1.307 147 F HN 0.293 nan 8.300 nan 0.000 0.450 148 V N 2.912 122.990 119.914 0.273 0.000 2.350 148 V HA 0.510 4.630 4.120 0.000 0.000 0.276 148 V C -0.184 176.064 176.094 0.256 0.000 1.028 148 V CA -0.526 61.851 62.300 0.128 0.000 0.860 148 V CB 0.966 32.830 31.823 0.069 0.000 0.990 148 V HN 0.764 nan 8.190 nan 0.000 0.453 149 R N 4.351 124.953 120.500 0.170 0.000 2.216 149 R HA 0.389 4.729 4.340 0.000 0.000 0.332 149 R C -0.719 175.601 176.300 0.033 0.000 1.056 149 R CA -0.058 56.140 56.100 0.163 0.000 0.901 149 R CB 0.082 30.464 30.300 0.137 0.000 1.039 149 R HN 0.725 nan 8.270 nan 0.000 0.456 150 C N 5.816 125.152 119.300 0.061 0.000 2.514 150 C HA 0.592 5.052 4.460 0.000 0.000 0.392 150 C C 0.065 175.010 174.990 -0.075 0.000 1.294 150 C CA -0.625 58.391 59.018 -0.004 0.000 1.957 150 C CB -0.255 27.545 27.740 0.099 0.000 2.541 150 C HN 0.666 nan 8.230 nan 0.000 0.569 151 V N 2.404 122.207 119.914 -0.186 0.000 3.078 151 V HA 0.655 4.775 4.120 0.000 0.000 0.311 151 V C -2.227 173.613 176.094 -0.423 0.000 1.138 151 V CA -1.554 60.508 62.300 -0.397 0.000 1.007 151 V CB 1.871 33.443 31.823 -0.420 0.000 1.045 151 V HN 0.563 nan 8.190 nan 0.000 0.432 152 P HA 0.144 nan 4.420 nan 0.000 0.230 152 P C -0.252 176.890 177.300 -0.264 0.000 1.168 152 P CA 1.005 63.891 63.100 -0.356 0.000 0.793 152 P CB 0.397 31.911 31.700 -0.309 0.000 0.851 153 D N -0.824 119.363 120.400 -0.353 0.000 2.402 153 D HA 0.198 4.838 4.640 0.000 0.000 0.252 153 D C 0.704 177.006 176.300 0.003 0.000 1.294 153 D CA -0.408 53.552 54.000 -0.068 0.000 0.948 153 D CB 1.162 42.031 40.800 0.116 0.000 1.202 153 D HN -0.321 nan 8.370 nan 0.000 0.561 154 S N 2.089 117.786 115.700 -0.004 0.000 2.382 154 S HA -0.129 4.341 4.470 0.000 0.000 0.228 154 S C 1.169 175.762 174.600 -0.011 0.000 1.027 154 S CA 0.881 59.092 58.200 0.017 0.000 0.991 154 S CB 0.113 63.376 63.200 0.106 0.000 0.823 154 S HN 0.551 nan 8.310 nan 0.000 0.469 155 D N 1.003 121.407 120.400 0.005 0.000 2.117 155 D HA -0.073 4.567 4.640 0.000 0.000 0.198 155 D C 1.899 178.221 176.300 0.037 0.000 0.982 155 D CA 0.927 54.915 54.000 -0.021 0.000 0.828 155 D CB -0.202 40.599 40.800 0.002 0.000 0.967 155 D HN 0.355 nan 8.370 nan 0.000 0.464 156 K N 0.634 121.106 120.400 0.120 0.000 2.057 156 K HA -0.050 4.270 4.320 0.000 0.000 0.206 156 K C 2.001 178.714 176.600 0.188 0.000 1.050 156 K CA 1.088 57.462 56.287 0.145 0.000 0.935 156 K CB 0.038 32.668 32.500 0.217 0.000 0.715 156 K HN 0.005 nan 8.250 nan 0.000 0.439 157 A N 1.164 124.175 122.820 0.318 0.000 1.898 157 A HA -0.134 4.186 4.320 0.000 0.000 0.216 157 A C 2.009 179.793 177.584 0.333 0.000 1.181 157 A CA 1.089 53.371 52.037 0.410 0.000 0.620 157 A CB -0.553 18.717 19.000 0.451 0.000 0.819 157 A HN 0.351 nan 8.150 nan 0.000 0.442 158 L N -0.217 121.070 121.223 0.107 0.000 2.046 158 L HA -0.085 4.255 4.340 0.000 0.000 0.208 158 L C 2.717 179.607 176.870 0.034 0.000 1.077 158 L CA 2.047 56.875 54.840 -0.020 0.000 0.747 158 L CB -0.739 41.146 42.059 -0.290 0.000 0.896 158 L HN 0.364 nan 8.230 nan 0.000 0.432 159 A N -0.926 121.919 122.820 0.041 0.000 1.858 159 A HA -0.281 4.039 4.320 0.000 0.000 0.216 159 A C 2.282 179.895 177.584 0.049 0.000 1.190 159 A CA 1.908 53.963 52.037 0.030 0.000 0.617 159 A CB -1.231 17.787 19.000 0.030 0.000 0.827 159 A HN 0.522 nan 8.150 nan 0.000 0.443 160 F N -0.589 119.320 119.950 -0.068 0.000 2.069 160 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 160 F C 2.143 177.835 175.800 -0.180 0.000 1.113 160 F CA 1.953 59.856 58.000 -0.161 0.000 1.214 160 F CB -0.554 38.290 39.000 -0.261 0.000 0.978 160 F HN 0.311 nan 8.300 nan 0.000 0.474 161 Y N 0.351 120.628 120.300 -0.039 0.000 2.293 161 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 161 Y C 2.782 178.630 175.900 -0.087 0.000 1.137 161 Y CA 1.789 59.796 58.100 -0.155 0.000 1.202 161 Y CB -0.737 37.622 38.460 -0.168 0.000 0.990 161 Y HN 0.265 nan 8.280 nan 0.000 0.537 162 T N -3.503 111.077 114.554 0.044 0.000 2.866 162 T HA -0.075 4.275 4.350 0.000 0.000 0.250 162 T C 1.466 176.128 174.700 -0.064 0.000 1.033 162 T CA 1.108 63.214 62.100 0.009 0.000 1.145 162 T CB -0.417 68.445 68.868 -0.011 0.000 0.866 162 T HN 0.066 nan 8.240 nan 0.000 0.434 163 D N 1.220 121.569 120.400 -0.084 0.000 2.117 163 D HA 0.001 4.641 4.640 0.000 0.000 0.198 163 D C 2.340 178.546 176.300 -0.157 0.000 0.982 163 D CA 0.893 54.832 54.000 -0.101 0.000 0.828 163 D CB -0.202 40.555 40.800 -0.072 0.000 0.967 163 D HN 0.348 nan 8.370 nan 0.000 0.464 164 V N 0.797 120.557 119.914 -0.257 0.000 2.374 164 V HA -0.038 4.082 4.120 0.000 0.000 0.241 164 V C 2.492 178.361 176.094 -0.375 0.000 1.034 164 V CA 0.666 62.756 62.300 -0.349 0.000 1.037 164 V CB -0.280 31.246 31.823 -0.494 0.000 0.682 164 V HN 0.110 nan 8.190 nan 0.000 0.463 165 L N 0.532 121.489 121.223 -0.444 0.000 2.478 165 L HA 0.221 4.561 4.340 0.000 0.000 0.223 165 L C 1.801 178.564 176.870 -0.178 0.000 1.140 165 L CA 1.055 55.738 54.840 -0.262 0.000 0.842 165 L CB -0.510 41.474 42.059 -0.124 0.000 0.953 165 L HN 0.664 nan 8.230 nan 0.000 0.452 166 G N -0.332 108.384 108.800 -0.139 0.000 2.143 166 G HA2 -0.294 3.666 3.960 0.000 0.000 0.249 166 G HA3 -0.294 3.666 3.960 0.000 0.000 0.249 166 G C 0.142 174.930 174.900 -0.187 0.000 0.981 166 G CA -0.385 44.615 45.100 -0.167 0.000 0.665 166 G HN 0.146 nan 8.290 nan 0.000 0.528 167 F N 0.925 120.763 119.950 -0.187 0.000 2.496 167 F HA 0.510 5.037 4.527 -0.000 0.000 0.344 167 F C 1.028 176.678 175.800 -0.251 0.000 1.155 167 F CA 0.239 58.109 58.000 -0.215 0.000 1.302 167 F CB 0.721 39.613 39.000 -0.180 0.000 1.159 167 F HN 0.014 nan 8.300 nan 0.000 0.595 168 Q N 2.076 121.725 119.800 -0.250 0.000 2.345 168 Q HA 0.375 4.715 4.340 0.000 0.000 0.268 168 Q C -1.026 174.740 176.000 -0.391 0.000 1.054 168 Q CA -1.230 54.360 55.803 -0.355 0.000 0.835 168 Q CB 2.493 30.928 28.738 -0.506 0.000 1.339 168 Q HN 0.518 nan 8.270 nan 0.000 0.447 169 L N 1.044 122.194 121.223 -0.122 0.000 2.410 169 L HA 0.112 4.452 4.340 0.000 0.000 0.273 169 L C 0.719 177.688 176.870 0.164 0.000 1.152 169 L CA 0.940 55.798 54.840 0.029 0.000 0.855 169 L CB 0.705 42.832 42.059 0.113 0.000 1.129 169 L HN 0.603 nan 8.230 nan 0.000 0.463 170 S N 1.945 117.771 115.700 0.211 0.000 2.384 170 S HA 0.183 4.653 4.470 0.000 0.000 0.217 170 S C -0.492 174.465 174.600 0.596 0.000 1.041 170 S CA 0.696 59.071 58.200 0.292 0.000 0.948 170 S CB -0.024 63.002 63.200 -0.289 0.000 0.872 170 S HN 0.936 nan 8.310 nan 0.000 0.512 171 D N -1.328 119.338 120.400 0.443 0.000 2.713 171 D HA 0.526 5.166 4.640 0.000 0.000 0.306 171 D C -1.491 175.056 176.300 0.412 0.000 1.299 171 D CA -0.676 53.584 54.000 0.434 0.000 0.823 171 D CB 1.099 42.211 40.800 0.520 0.000 1.353 171 D HN 0.017 nan 8.370 nan 0.000 0.447 172 V N -0.173 119.935 119.914 0.324 0.000 2.789 172 V HA 0.569 4.689 4.120 0.000 0.000 0.311 172 V C -0.565 175.659 176.094 0.217 0.000 1.073 172 V CA -0.675 61.751 62.300 0.210 0.000 0.921 172 V CB 1.743 33.594 31.823 0.047 0.000 1.009 172 V HN 0.564 nan 8.190 nan 0.000 0.426 173 I N 2.609 123.297 120.570 0.198 0.000 2.418 173 I HA 0.393 4.563 4.170 0.000 0.000 0.287 173 I C -0.865 175.294 176.117 0.071 0.000 1.008 173 I CA -0.507 60.893 61.300 0.166 0.000 1.104 173 I CB 1.993 40.096 38.000 0.171 0.000 1.264 173 I HN 0.526 nan 8.210 nan 0.000 0.438 174 D N 8.252 128.688 120.400 0.060 0.000 2.422 174 D HA 0.282 4.922 4.640 0.000 0.000 0.227 174 D C -0.112 176.224 176.300 0.060 0.000 1.190 174 D CA 0.022 54.041 54.000 0.031 0.000 0.905 174 D CB 1.031 41.847 40.800 0.028 0.000 1.034 174 D HN 0.334 nan 8.370 nan 0.000 0.507 175 M N 2.234 121.880 119.600 0.077 0.000 2.143 175 M HA 0.102 4.582 4.480 0.000 0.000 0.348 175 M C 0.514 176.861 176.300 0.077 0.000 1.375 175 M CA -0.095 55.265 55.300 0.099 0.000 1.124 175 M CB 0.759 33.465 32.600 0.178 0.000 1.669 175 M HN -0.195 nan 8.290 nan 0.000 0.469 176 K N 5.048 125.478 120.400 0.050 0.000 2.292 176 K HA 0.305 4.625 4.320 0.000 0.000 0.290 176 K C -0.586 176.026 176.600 0.021 0.000 1.083 176 K CA 0.419 56.728 56.287 0.036 0.000 0.918 176 K CB 0.340 32.857 32.500 0.030 0.000 1.089 176 K HN 0.669 nan 8.250 nan 0.000 0.473 177 M N 2.793 122.408 119.600 0.025 0.000 2.741 177 M HA 0.216 4.696 4.480 0.000 0.000 0.283 177 M C 0.046 176.352 176.300 0.010 0.000 1.176 177 M CA -0.259 55.043 55.300 0.004 0.000 1.139 177 M CB 1.385 33.991 32.600 0.010 0.000 1.234 177 M HN 0.882 nan 8.290 nan 0.000 0.497 178 G N 2.289 111.093 108.800 0.007 0.000 2.712 178 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 178 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 178 G C -2.597 172.312 174.900 0.015 0.000 1.321 178 G CA -1.335 43.771 45.100 0.009 0.000 0.813 178 G HN 0.416 nan 8.290 nan 0.000 0.599 179 P HA -0.050 nan 4.420 nan 0.000 0.216 179 P C 1.084 178.394 177.300 0.018 0.000 1.154 179 P CA 1.764 64.873 63.100 0.016 0.000 0.865 179 P CB 0.179 31.887 31.700 0.013 0.000 0.789 180 D N -1.251 119.160 120.400 0.018 0.000 2.342 180 D HA 0.079 4.719 4.640 0.000 0.000 0.221 180 D C -0.658 175.657 176.300 0.024 0.000 1.101 180 D CA 0.144 54.156 54.000 0.020 0.000 0.837 180 D CB 0.149 40.960 40.800 0.018 0.000 0.938 180 D HN -0.113 nan 8.370 nan 0.000 0.508 181 V N 0.163 120.094 119.914 0.027 0.000 2.569 181 V HA 0.430 4.550 4.120 0.000 0.000 0.301 181 V C -0.157 175.962 176.094 0.042 0.000 1.044 181 V CA -0.744 61.577 62.300 0.036 0.000 0.874 181 V CB 2.063 33.910 31.823 0.040 0.000 1.002 181 V HN -0.140 nan 8.190 nan 0.000 0.424 182 T N 3.973 118.554 114.554 0.045 0.000 2.881 182 T HA 0.588 4.938 4.350 0.000 0.000 0.291 182 T C -0.678 174.053 174.700 0.052 0.000 0.990 182 T CA -0.398 61.731 62.100 0.048 0.000 0.976 182 T CB 1.787 70.677 68.868 0.036 0.000 0.970 182 T HN 0.368 nan 8.240 nan 0.000 0.438 183 V N 6.891 126.849 119.914 0.074 0.000 2.409 183 V HA 0.468 4.588 4.120 0.000 0.000 0.291 183 V C -2.171 173.913 176.094 -0.017 0.000 1.020 183 V CA -2.159 60.173 62.300 0.055 0.000 0.848 183 V CB 1.703 33.623 31.823 0.162 0.000 0.990 183 V HN 0.658 nan 8.190 nan 0.000 0.430 184 P HA 0.407 nan 4.420 nan 0.000 0.280 184 P C -0.869 176.145 177.300 -0.477 0.000 1.244 184 P CA -0.212 62.713 63.100 -0.293 0.000 0.784 184 P CB 1.671 33.147 31.700 -0.373 0.000 0.913 185 A N 4.124 126.681 122.820 -0.438 0.000 2.303 185 A HA 0.594 4.914 4.320 0.000 0.000 0.320 185 A C -1.170 176.039 177.584 -0.625 0.000 1.192 185 A CA -0.590 51.152 52.037 -0.491 0.000 0.821 185 A CB 0.390 19.240 19.000 -0.250 0.000 1.188 185 A HN 0.457 nan 8.150 nan 0.000 0.492 186 Y N 1.170 121.214 120.300 -0.427 0.000 2.331 186 Y HA 0.541 5.091 4.550 0.000 0.000 0.338 186 Y C -0.649 174.903 175.900 -0.580 0.000 0.992 186 Y CA -0.323 57.601 58.100 -0.292 0.000 1.121 186 Y CB 1.341 39.692 38.460 -0.183 0.000 1.184 186 Y HN 0.563 nan 8.280 nan 0.000 0.469 187 F N 4.264 124.199 119.950 -0.025 0.000 2.411 187 F HA 0.465 4.992 4.527 0.000 0.000 0.352 187 F C -0.640 175.112 175.800 -0.081 0.000 1.123 187 F CA -0.856 57.051 58.000 -0.155 0.000 1.044 187 F CB 0.831 39.678 39.000 -0.255 0.000 1.135 187 F HN 0.155 nan 8.300 nan 0.000 0.461 188 L N 4.398 125.626 121.223 0.008 0.000 2.346 188 L HA 0.472 4.812 4.340 0.000 0.000 0.274 188 L C -0.125 176.811 176.870 0.110 0.000 1.007 188 L CA -0.702 54.132 54.840 -0.009 0.000 0.818 188 L CB 1.755 43.753 42.059 -0.102 0.000 1.284 188 L HN 0.689 nan 8.230 nan 0.000 0.424 189 H N 0.288 119.399 119.070 0.069 0.000 2.731 189 H HA 0.476 5.032 4.556 0.000 0.000 0.368 189 H C -0.128 175.190 175.328 -0.017 0.000 1.168 189 H CA -0.702 55.354 56.048 0.014 0.000 1.181 189 H CB 2.199 31.850 29.762 -0.185 0.000 1.743 189 H HN 0.743 nan 8.280 nan 0.000 0.547 190 C N 1.032 120.338 119.300 0.010 0.000 3.657 190 C HA 0.395 4.855 4.460 0.000 0.000 0.291 190 C C -0.209 174.720 174.990 -0.101 0.000 1.572 190 C CA -0.002 58.868 59.018 -0.247 0.000 1.818 190 C CB -1.685 25.647 27.740 -0.680 0.000 2.903 190 C HN 0.928 nan 8.230 nan 0.000 0.632 191 N N -0.163 118.538 118.700 0.002 0.000 3.496 191 N HA 0.155 4.895 4.740 0.000 0.000 0.331 191 N C 0.143 175.607 175.510 -0.078 0.000 1.532 191 N CA -0.512 52.516 53.050 -0.036 0.000 0.863 191 N CB 0.078 38.541 38.487 -0.041 0.000 1.927 191 N HN 0.012 nan 8.380 nan 0.000 0.529 192 E N -0.560 119.585 120.200 -0.092 0.000 2.153 192 E HA -0.117 4.233 4.350 0.000 0.000 0.194 192 E C 0.119 176.631 176.600 -0.148 0.000 0.988 192 E CA 0.560 56.878 56.400 -0.136 0.000 0.811 192 E CB 0.029 29.680 29.700 -0.083 0.000 0.746 192 E HN 0.276 nan 8.360 nan 0.000 0.466 193 R N 1.297 121.748 120.500 -0.081 0.000 2.502 193 R HA -0.101 4.239 4.340 0.000 0.000 0.292 193 R C 1.501 177.753 176.300 -0.081 0.000 0.998 193 R CA -0.011 56.059 56.100 -0.050 0.000 1.056 193 R CB 0.291 30.590 30.300 -0.002 0.000 0.939 193 R HN 0.253 nan 8.270 nan 0.000 0.411 194 H N 4.203 123.172 119.070 -0.168 0.000 2.325 194 H HA -0.199 4.357 4.556 0.000 0.000 0.293 194 H C -0.282 175.053 175.328 0.012 0.000 1.106 194 H CA 2.317 58.242 56.048 -0.205 0.000 1.247 194 H CB 0.216 29.896 29.762 -0.138 0.000 1.359 194 H HN 0.740 nan 8.280 nan 0.000 0.488 195 H N -3.186 115.909 119.070 0.042 0.000 2.954 195 H HA 0.254 4.810 4.556 0.000 0.000 0.361 195 H C -0.361 175.020 175.328 0.089 0.000 1.122 195 H CA -0.196 55.874 56.048 0.036 0.000 1.217 195 H CB 1.352 31.176 29.762 0.104 0.000 1.776 195 H HN -0.075 nan 8.280 nan 0.000 0.533 196 T N 2.408 117.053 114.554 0.151 0.000 3.014 196 T HA 0.138 4.488 4.350 0.000 0.000 0.250 196 T C 0.171 174.867 174.700 -0.006 0.000 1.060 196 T CA 0.206 62.390 62.100 0.140 0.000 1.040 196 T CB 0.018 69.049 68.868 0.270 0.000 0.971 196 T HN 0.437 nan 8.240 nan 0.000 0.497 197 L N 0.972 122.142 121.223 -0.088 0.000 2.482 197 L HA 0.791 5.131 4.340 0.000 0.000 0.263 197 L C -1.855 174.833 176.870 -0.303 0.000 0.957 197 L CA -0.797 53.806 54.840 -0.396 0.000 0.836 197 L CB 1.617 43.180 42.059 -0.827 0.000 1.324 197 L HN -0.025 nan 8.230 nan 0.000 0.406 198 A N 5.145 127.755 122.820 -0.351 0.000 2.401 198 A HA 0.900 5.220 4.320 0.000 0.000 0.310 198 A C -1.275 176.049 177.584 -0.435 0.000 1.075 198 A CA -0.473 51.236 52.037 -0.545 0.000 0.746 198 A CB 1.212 19.745 19.000 -0.778 0.000 1.277 198 A HN 0.652 nan 8.150 nan 0.000 0.425 199 I N 1.053 121.374 120.570 -0.415 0.000 2.498 199 I HA 0.678 4.848 4.170 0.000 0.000 0.290 199 I C 0.112 176.057 176.117 -0.286 0.000 1.032 199 I CA -0.308 60.834 61.300 -0.264 0.000 1.073 199 I CB 2.144 40.051 38.000 -0.156 0.000 1.251 199 I HN 0.829 nan 8.210 nan 0.000 0.426 200 A N 4.226 126.814 122.820 -0.386 0.000 2.547 200 A HA 0.808 5.128 4.320 0.000 0.000 0.297 200 A C -0.797 176.434 177.584 -0.589 0.000 1.056 200 A CA -0.606 51.042 52.037 -0.648 0.000 0.688 200 A CB 1.622 19.816 19.000 -1.343 0.000 1.282 200 A HN 0.778 nan 8.150 nan 0.000 0.400 201 A N 1.946 124.500 122.820 -0.444 0.000 3.078 201 A HA 0.610 4.930 4.320 0.000 0.000 0.279 201 A C -0.445 177.064 177.584 -0.124 0.000 1.594 201 A CA -0.132 51.762 52.037 -0.238 0.000 1.301 201 A CB -1.058 17.869 19.000 -0.122 0.000 1.162 201 A HN 0.580 nan 8.150 nan 0.000 0.585 202 F N 1.692 121.630 119.950 -0.019 0.000 2.379 202 F HA 0.386 4.913 4.527 -0.000 0.000 0.332 202 F C -1.383 174.421 175.800 0.006 0.000 1.096 202 F CA -2.304 55.696 58.000 -0.000 0.000 1.105 202 F CB 1.550 40.565 39.000 0.024 0.000 1.189 202 F HN 0.320 nan 8.300 nan 0.000 0.515 203 P HA 0.252 nan 4.420 nan 0.000 0.225 203 P C -1.107 176.260 177.300 0.111 0.000 1.830 203 P CA 0.368 63.540 63.100 0.120 0.000 1.051 203 P CB 0.097 31.847 31.700 0.083 0.000 1.929 204 L N 3.351 124.652 121.223 0.130 0.000 2.341 204 L HA 0.439 4.779 4.340 0.000 0.000 0.267 204 L C -1.249 175.671 176.870 0.083 0.000 1.009 204 L CA -2.194 52.714 54.840 0.114 0.000 0.819 204 L CB 2.123 44.284 42.059 0.169 0.000 1.323 204 L HN -0.087 nan 8.230 nan 0.000 0.425 205 P HA 0.023 nan 4.420 nan 0.000 0.229 205 P C -0.338 176.996 177.300 0.057 0.000 1.160 205 P CA 0.778 63.908 63.100 0.051 0.000 0.777 205 P CB 0.164 31.889 31.700 0.043 0.000 0.814 206 K N -0.331 120.114 120.400 0.074 0.000 2.090 206 K HA 0.276 4.596 4.320 0.000 0.000 0.249 206 K C 1.272 177.919 176.600 0.078 0.000 0.995 206 K CA -0.468 55.866 56.287 0.078 0.000 0.914 206 K CB 0.873 33.431 32.500 0.097 0.000 1.057 206 K HN -0.109 nan 8.250 nan 0.000 0.462 207 R N 0.293 120.828 120.500 0.058 0.000 2.148 207 R HA 0.073 4.413 4.340 0.000 0.000 0.223 207 R C 0.911 177.252 176.300 0.069 0.000 1.088 207 R CA 0.932 57.059 56.100 0.045 0.000 0.985 207 R CB -0.294 30.005 30.300 -0.003 0.000 0.880 207 R HN 0.577 nan 8.270 nan 0.000 0.451 208 I N -4.326 116.299 120.570 0.092 0.000 2.828 208 I HA 0.235 4.405 4.170 0.000 0.000 0.302 208 I C 0.910 177.177 176.117 0.250 0.000 1.101 208 I CA -0.937 60.461 61.300 0.163 0.000 1.031 208 I CB 1.975 40.029 38.000 0.088 0.000 1.231 208 I HN -0.134 nan 8.210 nan 0.000 0.427 209 H N 3.954 123.169 119.070 0.242 0.000 2.343 209 H HA 0.102 4.658 4.556 -0.000 0.000 0.303 209 H C -0.410 175.159 175.328 0.403 0.000 1.068 209 H CA 1.740 57.977 56.048 0.314 0.000 1.359 209 H CB 0.435 30.443 29.762 0.410 0.000 1.402 209 H HN 0.845 nan 8.280 nan 0.000 0.515 210 H N -2.394 116.929 119.070 0.423 0.000 2.967 210 H HA 0.231 4.787 4.556 0.000 0.000 0.318 210 H C -1.556 174.085 175.328 0.522 0.000 1.375 210 H CA -0.772 55.501 56.048 0.375 0.000 1.132 210 H CB 0.458 30.448 29.762 0.381 0.000 1.848 210 H HN 0.102 nan 8.280 nan 0.000 0.524 211 F N 0.890 121.096 119.950 0.427 0.000 2.579 211 F HA 0.744 5.271 4.527 0.000 0.000 0.324 211 F C -0.753 175.222 175.800 0.291 0.000 1.058 211 F CA -1.243 56.967 58.000 0.350 0.000 0.944 211 F CB 2.322 41.556 39.000 0.390 0.000 1.245 211 F HN 0.492 nan 8.300 nan 0.000 0.477 212 M N 4.216 123.869 119.600 0.087 0.000 2.395 212 M HA 0.577 5.057 4.480 0.000 0.000 0.307 212 M C -2.324 173.943 176.300 -0.055 0.000 1.091 212 M CA -0.642 54.539 55.300 -0.197 0.000 0.919 212 M CB 2.267 34.455 32.600 -0.686 0.000 1.662 212 M HN 0.888 nan 8.290 nan 0.000 0.440 213 L N 2.853 124.052 121.223 -0.041 0.000 2.365 213 L HA 0.539 4.879 4.340 0.000 0.000 0.273 213 L C -0.424 176.402 176.870 -0.074 0.000 1.000 213 L CA -0.555 54.322 54.840 0.062 0.000 0.819 213 L CB 2.247 44.443 42.059 0.228 0.000 1.284 213 L HN 0.704 nan 8.230 nan 0.000 0.418 214 E N 2.436 122.637 120.200 0.002 0.000 2.166 214 E HA 0.536 4.886 4.350 0.000 0.000 0.275 214 E C -0.978 175.582 176.600 -0.067 0.000 0.941 214 E CA -0.709 55.656 56.400 -0.059 0.000 0.784 214 E CB 1.971 31.666 29.700 -0.007 0.000 1.115 214 E HN 0.415 nan 8.360 nan 0.000 0.399 215 V N 0.948 120.743 119.914 -0.198 0.000 3.093 215 V HA 0.664 4.784 4.120 0.000 0.000 0.320 215 V C 0.837 176.944 176.094 0.021 0.000 1.093 215 V CA 0.088 62.228 62.300 -0.266 0.000 1.016 215 V CB 1.261 32.793 31.823 -0.485 0.000 1.096 215 V HN 0.795 nan 8.190 nan 0.000 0.452 216 A N 1.043 123.861 122.820 -0.003 0.000 2.021 216 A HA 0.355 4.675 4.320 0.000 0.000 0.216 216 A C 1.275 178.991 177.584 0.221 0.000 1.163 216 A CA 1.060 53.179 52.037 0.137 0.000 0.676 216 A CB -0.558 18.483 19.000 0.069 0.000 0.818 216 A HN 1.536 nan 8.150 nan 0.000 0.453 217 S N -2.449 113.218 115.700 -0.055 0.000 2.627 217 S HA 0.506 4.976 4.470 0.000 0.000 0.283 217 S C 0.378 174.370 174.600 -1.013 0.000 1.127 217 S CA -0.217 57.716 58.200 -0.445 0.000 0.863 217 S CB 0.996 64.070 63.200 -0.209 0.000 1.121 217 S HN 0.388 nan 8.310 nan 0.000 0.479 218 L N 1.050 121.339 121.223 -1.557 0.000 2.083 218 L HA 0.031 4.371 4.340 0.000 0.000 0.209 218 L C 1.645 178.206 176.870 -0.515 0.000 1.083 218 L CA 2.128 56.207 54.840 -1.267 0.000 0.752 218 L CB -1.057 40.272 42.059 -1.217 0.000 0.899 218 L HN 0.811 nan 8.230 nan 0.000 0.433 219 D N -0.224 119.955 120.400 -0.368 0.000 2.178 219 D HA -0.177 4.463 4.640 0.000 0.000 0.201 219 D C 1.712 178.028 176.300 0.027 0.000 0.980 219 D CA 1.280 55.166 54.000 -0.190 0.000 0.842 219 D CB -0.165 40.605 40.800 -0.050 0.000 0.948 219 D HN 0.436 nan 8.370 nan 0.000 0.472 220 D N 0.249 120.664 120.400 0.025 0.000 2.123 220 D HA -0.111 4.529 4.640 0.000 0.000 0.196 220 D C 2.306 178.784 176.300 0.297 0.000 0.992 220 D CA 0.544 54.635 54.000 0.152 0.000 0.833 220 D CB -0.193 40.612 40.800 0.008 0.000 0.954 220 D HN 0.113 nan 8.370 nan 0.000 0.455 221 V N 0.929 120.970 119.914 0.211 0.000 2.307 221 V HA -0.118 4.002 4.120 0.000 0.000 0.245 221 V C 2.588 178.893 176.094 0.351 0.000 1.045 221 V CA 1.959 64.525 62.300 0.443 0.000 1.024 221 V CB -1.040 30.980 31.823 0.328 0.000 0.651 221 V HN 0.222 nan 8.190 nan 0.000 0.449 222 G N -0.781 108.060 108.800 0.068 0.000 2.421 222 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 222 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 222 G C 1.582 176.448 174.900 -0.056 0.000 1.171 222 G CA 0.813 45.857 45.100 -0.093 0.000 0.775 222 G HN 0.464 nan 8.290 nan 0.000 0.543 223 F N 1.499 121.474 119.950 0.042 0.000 2.146 223 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 223 F C 3.111 178.920 175.800 0.016 0.000 1.096 223 F CA 0.737 58.750 58.000 0.022 0.000 1.275 223 F CB 0.008 39.016 39.000 0.012 0.000 1.008 223 F HN 0.241 nan 8.300 nan 0.000 0.480 224 A N -0.207 122.761 122.820 0.246 0.000 1.933 224 A HA -0.235 4.085 4.320 0.000 0.000 0.218 224 A C 2.000 179.527 177.584 -0.095 0.000 1.175 224 A CA 1.306 53.380 52.037 0.061 0.000 0.628 224 A CB -1.336 17.632 19.000 -0.054 0.000 0.814 224 A HN 0.457 nan 8.150 nan 0.000 0.444 225 F N 1.108 120.836 119.950 -0.370 0.000 2.095 225 F HA -0.242 4.285 4.527 0.000 0.000 0.298 225 F C 1.837 177.384 175.800 -0.421 0.000 1.104 225 F CA 2.256 59.735 58.000 -0.869 0.000 1.232 225 F CB -0.122 38.416 39.000 -0.771 0.000 0.987 225 F HN 0.235 nan 8.300 nan 0.000 0.475 226 D N -0.066 120.370 120.400 0.059 0.000 2.117 226 D HA -0.140 4.500 4.640 0.000 0.000 0.197 226 D C 2.389 178.653 176.300 -0.061 0.000 0.987 226 D CA 1.173 55.198 54.000 0.042 0.000 0.829 226 D CB -0.302 40.556 40.800 0.096 0.000 0.961 226 D HN 0.310 nan 8.370 nan 0.000 0.460 227 R N 0.160 120.624 120.500 -0.061 0.000 2.081 227 R HA -0.073 4.267 4.340 0.000 0.000 0.235 227 R C 2.312 178.533 176.300 -0.132 0.000 1.131 227 R CA 0.826 56.879 56.100 -0.078 0.000 0.960 227 R CB -0.452 29.803 30.300 -0.075 0.000 0.856 227 R HN 0.130 nan 8.270 nan 0.000 0.436 228 V N 1.142 120.927 119.914 -0.214 0.000 2.379 228 V HA -0.197 3.923 4.120 0.000 0.000 0.245 228 V C 1.834 177.781 176.094 -0.245 0.000 1.044 228 V CA 1.918 64.093 62.300 -0.209 0.000 1.036 228 V CB -0.459 31.227 31.823 -0.228 0.000 0.664 228 V HN 0.257 nan 8.190 nan 0.000 0.453 229 D N 0.533 120.704 120.400 -0.381 0.000 2.178 229 D HA -0.141 4.499 4.640 0.000 0.000 0.201 229 D C 2.117 178.327 176.300 -0.150 0.000 0.980 229 D CA 1.400 55.205 54.000 -0.325 0.000 0.842 229 D CB -0.108 40.486 40.800 -0.344 0.000 0.948 229 D HN 0.366 nan 8.370 nan 0.000 0.472 230 A N 0.085 122.839 122.820 -0.109 0.000 1.978 230 A HA -0.159 4.161 4.320 0.000 0.000 0.220 230 A C 1.532 179.083 177.584 -0.055 0.000 1.170 230 A CA 1.724 53.725 52.037 -0.061 0.000 0.636 230 A CB -0.260 18.714 19.000 -0.044 0.000 0.810 230 A HN 0.141 nan 8.150 nan 0.000 0.448 231 D N -1.529 118.833 120.400 -0.063 0.000 2.342 231 D HA 0.331 4.971 4.640 0.000 0.000 0.221 231 D C 1.189 177.455 176.300 -0.056 0.000 1.101 231 D CA 0.878 54.850 54.000 -0.047 0.000 0.837 231 D CB -0.016 40.767 40.800 -0.029 0.000 0.938 231 D HN 0.511 nan 8.370 nan 0.000 0.508 232 G N 1.032 109.788 108.800 -0.073 0.000 2.198 232 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 232 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 232 G C 0.816 175.669 174.900 -0.078 0.000 1.025 232 G CA 0.272 45.329 45.100 -0.072 0.000 0.769 232 G HN 0.443 nan 8.290 nan 0.000 0.507 233 L N -0.121 121.048 121.223 -0.090 0.000 2.607 233 L HA 0.311 4.651 4.340 0.000 0.000 0.228 233 L C 1.118 177.947 176.870 -0.068 0.000 1.123 233 L CA -0.536 54.260 54.840 -0.073 0.000 0.890 233 L CB -0.028 42.012 42.059 -0.033 0.000 1.103 233 L HN 0.174 nan 8.230 nan 0.000 0.468 234 I N 1.097 121.588 120.570 -0.132 0.000 2.556 234 I HA -0.038 4.132 4.170 0.000 0.000 0.284 234 I C 1.557 177.675 176.117 0.001 0.000 1.114 234 I CA 0.670 61.898 61.300 -0.118 0.000 1.418 234 I CB 1.196 39.004 38.000 -0.320 0.000 1.394 234 I HN 0.207 nan 8.210 nan 0.000 0.552 235 T N 0.587 115.195 114.554 0.089 0.000 2.969 235 T HA 0.198 4.548 4.350 0.000 0.000 0.250 235 T C 0.662 175.426 174.700 0.107 0.000 1.021 235 T CA -0.100 62.045 62.100 0.075 0.000 1.003 235 T CB 0.373 69.273 68.868 0.054 0.000 1.040 235 T HN 0.424 nan 8.240 nan 0.000 0.492 236 S N 1.856 117.689 115.700 0.222 0.000 2.575 236 S HA 0.577 5.047 4.470 0.000 0.000 0.278 236 S C -0.141 174.718 174.600 0.433 0.000 1.139 236 S CA -0.894 57.466 58.200 0.267 0.000 0.954 236 S CB 1.993 65.330 63.200 0.228 0.000 1.054 236 S HN 0.671 nan 8.310 nan 0.000 0.483 237 T N 0.513 115.290 114.554 0.371 0.000 2.701 237 T HA 0.447 4.797 4.350 0.000 0.000 0.303 237 T C 0.414 175.354 174.700 0.400 0.000 1.030 237 T CA -0.597 61.745 62.100 0.403 0.000 1.010 237 T CB 0.090 69.092 68.868 0.223 0.000 1.007 237 T HN 0.356 nan 8.240 nan 0.000 0.532 238 L N 1.226 122.581 121.223 0.219 0.000 2.485 238 L HA 0.515 4.855 4.340 0.000 0.000 0.275 238 L C 0.574 177.403 176.870 -0.068 0.000 1.207 238 L CA 1.373 56.296 54.840 0.139 0.000 0.855 238 L CB -0.219 41.855 42.059 0.024 0.000 1.114 238 L HN 1.147 nan 8.230 nan 0.000 0.485 239 G N 4.368 112.819 108.800 -0.581 0.000 2.600 239 G HA2 0.469 4.429 3.960 0.000 0.000 0.293 239 G HA3 0.469 4.429 3.960 0.000 0.000 0.293 239 G C -1.781 172.119 174.900 -1.665 0.000 1.408 239 G CA -0.894 43.415 45.100 -1.318 0.000 0.782 239 G HN 0.627 nan 8.290 nan 0.000 0.482 240 R N 0.129 119.567 120.500 -1.770 0.000 2.561 240 R HA 0.397 4.737 4.340 0.000 0.000 0.297 240 R C -0.843 175.092 176.300 -0.610 0.000 0.969 240 R CA -0.739 54.694 56.100 -1.113 0.000 0.879 240 R CB 0.997 30.590 30.300 -1.178 0.000 1.178 240 R HN 0.663 nan 8.270 nan 0.000 0.445 241 H N 1.541 120.533 119.070 -0.131 0.000 2.690 241 H HA 0.015 4.571 4.556 0.000 0.000 0.365 241 H C 1.084 176.365 175.328 -0.078 0.000 1.142 241 H CA 0.727 56.746 56.048 -0.048 0.000 1.417 241 H CB 1.735 31.482 29.762 -0.026 0.000 1.446 241 H HN 0.716 nan 8.280 nan 0.000 0.599 242 T N -0.528 114.040 114.554 0.024 0.000 2.942 242 T HA -0.165 4.185 4.350 0.000 0.000 0.265 242 T C 1.446 176.113 174.700 -0.056 0.000 1.062 242 T CA 1.043 63.133 62.100 -0.016 0.000 1.139 242 T CB 0.146 68.940 68.868 -0.124 0.000 0.883 242 T HN 0.598 nan 8.240 nan 0.000 0.468 243 N N 2.687 121.145 118.700 -0.403 0.000 2.333 243 N HA -0.064 4.676 4.740 0.000 0.000 0.183 243 N C 1.277 176.407 175.510 -0.633 0.000 1.030 243 N CA 1.536 54.286 53.050 -0.498 0.000 0.867 243 N CB -0.705 37.354 38.487 -0.714 0.000 1.027 243 N HN 0.572 nan 8.380 nan 0.000 0.435 244 D N -1.337 118.653 120.400 -0.683 0.000 2.349 244 D HA -0.031 4.609 4.640 0.000 0.000 0.214 244 D C -0.233 175.958 176.300 -0.181 0.000 1.063 244 D CA -0.206 53.426 54.000 -0.613 0.000 0.847 244 D CB -1.105 39.418 40.800 -0.462 0.000 0.933 244 D HN 0.572 nan 8.370 nan 0.000 0.513 245 H N -1.575 117.422 119.070 -0.121 0.000 2.921 245 H HA -0.211 4.345 4.556 0.000 0.000 0.281 245 H C -0.110 175.159 175.328 -0.099 0.000 1.165 245 H CA 0.262 56.258 56.048 -0.086 0.000 1.151 245 H CB -1.705 28.020 29.762 -0.061 0.000 1.311 245 H HN 0.263 nan 8.280 nan 0.000 0.361 246 M N 1.346 120.992 119.600 0.077 0.000 2.217 246 M HA 0.279 4.759 4.480 0.000 0.000 0.354 246 M C -0.323 175.968 176.300 -0.015 0.000 1.225 246 M CA -0.098 55.228 55.300 0.043 0.000 1.137 246 M CB 0.748 33.442 32.600 0.156 0.000 1.576 246 M HN 0.058 nan 8.290 nan 0.000 0.461 247 V N 5.547 125.455 119.914 -0.010 0.000 2.383 247 V HA 0.714 4.834 4.120 0.000 0.000 0.275 247 V C -0.216 175.936 176.094 0.097 0.000 1.036 247 V CA 0.011 62.304 62.300 -0.011 0.000 0.889 247 V CB 0.522 32.492 31.823 0.247 0.000 0.985 247 V HN 1.033 nan 8.190 nan 0.000 0.459 248 S N 5.078 120.817 115.700 0.064 0.000 2.643 248 S HA 0.862 5.332 4.470 0.000 0.000 0.270 248 S C -1.061 173.733 174.600 0.322 0.000 1.166 248 S CA -0.847 57.437 58.200 0.140 0.000 0.815 248 S CB 2.116 65.318 63.200 0.003 0.000 1.139 248 S HN 0.815 nan 8.310 nan 0.000 0.472 249 F N -1.127 118.949 119.950 0.210 0.000 2.640 249 F HA 0.922 5.449 4.527 -0.000 0.000 0.324 249 F C -1.832 174.030 175.800 0.103 0.000 1.077 249 F CA -1.436 56.756 58.000 0.321 0.000 0.965 249 F CB 0.653 39.943 39.000 0.484 0.000 1.351 249 F HN 0.625 nan 8.300 nan 0.000 0.487 250 Y N 0.860 121.327 120.300 0.278 0.000 2.485 250 Y HA 0.827 5.377 4.550 0.000 0.000 0.345 250 Y C -0.039 175.973 175.900 0.186 0.000 0.998 250 Y CA -0.904 57.234 58.100 0.063 0.000 1.059 250 Y CB 2.120 40.576 38.460 -0.006 0.000 1.234 250 Y HN 1.045 nan 8.280 nan 0.000 0.461 251 A N 0.638 123.592 122.820 0.223 0.000 2.594 251 A HA 0.779 5.099 4.320 0.000 0.000 0.291 251 A C -1.229 176.378 177.584 0.039 0.000 1.105 251 A CA -0.879 51.257 52.037 0.165 0.000 0.694 251 A CB 1.183 20.337 19.000 0.258 0.000 1.291 251 A HN 0.542 nan 8.150 nan 0.000 0.410 252 S N 1.062 116.731 115.700 -0.051 0.000 2.525 252 S HA 0.576 5.046 4.470 0.000 0.000 0.278 252 S C 0.646 174.960 174.600 -0.477 0.000 1.234 252 S CA 0.102 58.191 58.200 -0.185 0.000 1.058 252 S CB 0.935 64.036 63.200 -0.165 0.000 0.983 252 S HN 1.071 nan 8.310 nan 0.000 0.495 253 T N 0.613 114.809 114.554 -0.596 0.000 2.862 253 T HA 0.379 4.729 4.350 0.000 0.000 0.276 253 T C -2.239 171.927 174.700 -0.890 0.000 0.974 253 T CA -1.949 59.422 62.100 -1.214 0.000 0.966 253 T CB 0.422 68.688 68.868 -1.004 0.000 1.072 253 T HN 0.155 nan 8.240 nan 0.000 0.538 254 P HA 0.051 nan 4.420 nan 0.000 0.225 254 P C 1.059 178.293 177.300 -0.111 0.000 1.148 254 P CA 0.637 63.432 63.100 -0.508 0.000 0.779 254 P CB 0.018 31.412 31.700 -0.510 0.000 0.780 255 S N -2.078 113.660 115.700 0.064 0.000 2.575 255 S HA 0.297 4.767 4.470 0.000 0.000 0.215 255 S C 1.701 176.350 174.600 0.081 0.000 0.966 255 S CA 0.601 58.924 58.200 0.206 0.000 0.911 255 S CB -0.343 63.101 63.200 0.407 0.000 0.780 255 S HN 0.318 nan 8.310 nan 0.000 0.514 256 G N 1.016 109.804 108.800 -0.020 0.000 2.336 256 G HA2 -0.279 3.681 3.960 0.000 0.000 0.233 256 G HA3 -0.279 3.681 3.960 0.000 0.000 0.233 256 G C 0.285 175.179 174.900 -0.011 0.000 1.053 256 G CA 0.035 45.120 45.100 -0.025 0.000 0.625 256 G HN 0.412 nan 8.290 nan 0.000 0.511 257 V N 2.218 122.169 119.914 0.063 0.000 2.763 257 V HA 0.329 4.449 4.120 0.000 0.000 0.306 257 V C 0.890 177.013 176.094 0.047 0.000 1.059 257 V CA 0.525 62.892 62.300 0.113 0.000 1.138 257 V CB 1.299 33.295 31.823 0.288 0.000 0.940 257 V HN 0.498 nan 8.190 nan 0.000 0.489 258 E N 2.026 122.238 120.200 0.020 0.000 2.250 258 E HA 0.610 4.960 4.350 0.000 0.000 0.265 258 E C -0.978 175.625 176.600 0.006 0.000 1.033 258 E CA -0.591 55.806 56.400 -0.005 0.000 0.888 258 E CB 2.256 31.938 29.700 -0.031 0.000 1.151 258 E HN 0.426 nan 8.360 nan 0.000 0.412 259 V N 1.017 120.854 119.914 -0.130 0.000 2.656 259 V HA 0.273 4.393 4.120 0.000 0.000 0.307 259 V C -1.189 174.696 176.094 -0.348 0.000 1.051 259 V CA -0.446 61.581 62.300 -0.455 0.000 0.893 259 V CB 1.854 33.332 31.823 -0.575 0.000 0.999 259 V HN 0.717 nan 8.190 nan 0.000 0.426 260 E N 4.653 124.587 120.200 -0.444 0.000 2.179 260 E HA 0.400 4.750 4.350 0.000 0.000 0.275 260 E C -2.137 174.201 176.600 -0.438 0.000 0.945 260 E CA -0.683 55.313 56.400 -0.672 0.000 0.792 260 E CB 1.695 30.909 29.700 -0.811 0.000 1.125 260 E HN 0.724 nan 8.360 nan 0.000 0.397 261 Y N 2.998 122.847 120.300 -0.753 0.000 2.332 261 Y HA 0.571 5.121 4.550 -0.000 0.000 0.326 261 Y C -0.250 175.420 175.900 -0.384 0.000 0.978 261 Y CA -0.255 57.504 58.100 -0.569 0.000 1.205 261 Y CB 1.530 39.474 38.460 -0.861 0.000 1.131 261 Y HN 0.622 nan 8.280 nan 0.000 0.462 262 G N 3.006 111.661 108.800 -0.241 0.000 2.798 262 G HA2 0.513 4.473 3.960 0.000 0.000 0.286 262 G HA3 0.513 4.473 3.960 0.000 0.000 0.286 262 G C -2.502 172.441 174.900 0.071 0.000 1.389 262 G CA -0.855 44.222 45.100 -0.038 0.000 0.894 262 G HN 0.622 nan 8.290 nan 0.000 0.488 263 W N -0.797 120.465 121.300 -0.063 0.000 3.296 263 W HA 0.508 5.168 4.660 0.000 0.000 0.314 263 W C 0.383 176.902 176.519 0.000 0.000 1.238 263 W CA 0.104 57.424 57.345 -0.042 0.000 1.193 263 W CB 1.612 31.057 29.460 -0.024 0.000 1.383 263 W HN 1.351 nan 8.180 nan 0.000 0.545 264 S N 1.885 117.062 115.700 -0.872 0.000 3.695 264 S HA -0.083 4.387 4.470 0.000 0.000 0.310 264 S C -0.083 174.267 174.600 -0.418 0.000 1.166 264 S CA 0.825 58.444 58.200 -0.969 0.000 0.882 264 S CB -1.767 60.378 63.200 -1.757 0.000 0.949 264 S HN 1.504 nan 8.310 nan 0.000 0.540 265 A N 1.250 123.935 122.820 -0.225 0.000 2.386 265 A HA 0.564 4.884 4.320 0.000 0.000 0.248 265 A C 0.551 178.076 177.584 -0.098 0.000 1.082 265 A CA 0.198 52.170 52.037 -0.108 0.000 0.789 265 A CB 0.238 19.208 19.000 -0.050 0.000 1.025 265 A HN 0.809 nan 8.150 nan 0.000 0.490 266 R N 0.357 120.813 120.500 -0.073 0.000 2.528 266 R HA 0.607 4.947 4.340 0.000 0.000 0.271 266 R C -0.313 175.955 176.300 -0.053 0.000 1.056 266 R CA 0.040 56.107 56.100 -0.054 0.000 1.117 266 R CB 0.503 30.771 30.300 -0.052 0.000 1.085 266 R HN 0.652 nan 8.270 nan 0.000 0.530 267 T N -1.336 113.190 114.554 -0.046 0.000 2.952 267 T HA 0.494 4.844 4.350 0.000 0.000 0.286 267 T C 0.362 174.986 174.700 -0.127 0.000 1.024 267 T CA -0.876 61.171 62.100 -0.088 0.000 1.029 267 T CB 1.612 70.436 68.868 -0.074 0.000 1.094 267 T HN 0.594 nan 8.240 nan 0.000 0.515 268 V N -0.205 119.528 119.914 -0.302 0.000 2.539 268 V HA 0.754 4.874 4.120 0.000 0.000 0.292 268 V C -0.464 175.510 176.094 -0.201 0.000 1.045 268 V CA -0.841 61.211 62.300 -0.413 0.000 0.945 268 V CB 1.177 32.325 31.823 -1.125 0.000 0.993 268 V HN 1.144 nan 8.190 nan 0.000 0.464 269 D N 3.491 123.887 120.400 -0.007 0.000 2.727 269 D HA 0.361 5.001 4.640 0.000 0.000 0.264 269 D C 0.741 177.084 176.300 0.071 0.000 1.101 269 D CA -0.969 53.040 54.000 0.015 0.000 1.122 269 D CB 1.653 42.483 40.800 0.049 0.000 1.390 269 D HN 0.370 nan 8.370 nan 0.000 0.606 270 R N -0.407 120.127 120.500 0.057 0.000 2.152 270 R HA -0.069 4.271 4.340 0.000 0.000 0.232 270 R C 2.011 178.369 176.300 0.096 0.000 1.117 270 R CA 1.614 57.755 56.100 0.068 0.000 0.981 270 R CB -0.262 30.062 30.300 0.040 0.000 0.870 270 R HN 0.566 nan 8.270 nan 0.000 0.451 271 S N -0.296 115.464 115.700 0.100 0.000 2.603 271 S HA -0.061 4.409 4.470 0.000 0.000 0.220 271 S C 0.473 175.134 174.600 0.102 0.000 0.967 271 S CA -0.602 57.646 58.200 0.079 0.000 0.920 271 S CB -0.177 63.052 63.200 0.050 0.000 0.773 271 S HN 0.338 nan 8.310 nan 0.000 0.529 272 W N 3.458 124.750 121.300 -0.015 0.000 2.314 272 W HA 0.320 4.980 4.660 -0.000 0.000 0.339 272 W C -0.436 176.091 176.519 0.014 0.000 1.293 272 W CA 0.275 57.614 57.345 -0.010 0.000 1.288 272 W CB 0.676 30.111 29.460 -0.041 0.000 1.186 272 W HN 0.173 nan 8.180 nan 0.000 0.566 273 V N 4.621 124.127 119.914 -0.680 0.000 2.823 273 V HA 0.515 4.635 4.120 0.000 0.000 0.312 273 V C -0.507 175.283 176.094 -0.507 0.000 1.072 273 V CA -1.216 60.857 62.300 -0.378 0.000 0.937 273 V CB 0.991 32.665 31.823 -0.248 0.000 1.013 273 V HN 0.268 nan 8.190 nan 0.000 0.430 274 V N 4.573 124.430 119.914 -0.095 0.000 2.655 274 V HA 0.481 4.601 4.120 0.000 0.000 0.300 274 V C 0.561 176.624 176.094 -0.052 0.000 1.044 274 V CA 0.791 63.123 62.300 0.054 0.000 1.095 274 V CB 0.925 32.830 31.823 0.136 0.000 0.952 274 V HN 1.176 nan 8.190 nan 0.000 0.485 275 V N 3.188 123.092 119.914 -0.016 0.000 3.167 275 V HA 0.855 4.975 4.120 0.000 0.000 0.310 275 V C -0.673 175.402 176.094 -0.031 0.000 1.207 275 V CA -1.339 60.905 62.300 -0.093 0.000 1.059 275 V CB 2.292 33.978 31.823 -0.228 0.000 1.079 275 V HN 0.955 nan 8.190 nan 0.000 0.446 276 R N -0.216 120.208 120.500 -0.127 0.000 2.807 276 R HA 0.750 5.090 4.340 0.000 0.000 0.276 276 R C -1.131 175.044 176.300 -0.209 0.000 0.979 276 R CA -0.780 55.289 56.100 -0.052 0.000 0.928 276 R CB 1.900 32.199 30.300 -0.002 0.000 1.191 276 R HN 0.935 nan 8.270 nan 0.000 0.471 277 H N 0.046 119.132 119.070 0.027 0.000 2.865 277 H HA 0.254 4.810 4.556 -0.000 0.000 0.372 277 H C -0.632 174.712 175.328 0.025 0.000 1.173 277 H CA -0.828 55.233 56.048 0.023 0.000 1.147 277 H CB 2.636 32.407 29.762 0.015 0.000 1.805 277 H HN 0.725 nan 8.280 nan 0.000 0.553 278 D N 0.161 120.657 120.400 0.159 0.000 2.441 278 D HA 0.035 4.675 4.640 0.000 0.000 0.210 278 D C 0.127 176.484 176.300 0.096 0.000 1.102 278 D CA 0.518 54.578 54.000 0.100 0.000 0.840 278 D CB 1.155 41.995 40.800 0.067 0.000 0.990 278 D HN 0.225 nan 8.370 nan 0.000 0.505 279 S N 0.654 116.422 115.700 0.114 0.000 2.541 279 S HA 0.384 4.854 4.470 0.000 0.000 0.280 279 S C -2.361 172.273 174.600 0.057 0.000 1.112 279 S CA -1.370 56.880 58.200 0.083 0.000 0.925 279 S CB 2.466 65.715 63.200 0.081 0.000 1.067 279 S HN -0.240 nan 8.310 nan 0.000 0.479 280 P HA 0.246 nan 4.420 nan 0.000 0.257 280 P C -0.328 177.077 177.300 0.176 0.000 1.241 280 P CA -0.041 63.098 63.100 0.066 0.000 0.816 280 P CB 0.307 32.073 31.700 0.110 0.000 1.150 281 S N 0.225 115.997 115.700 0.121 0.000 2.547 281 S HA 0.377 4.847 4.470 0.000 0.000 0.281 281 S C 1.025 175.633 174.600 0.015 0.000 1.118 281 S CA -0.600 57.649 58.200 0.083 0.000 0.947 281 S CB 1.567 64.861 63.200 0.156 0.000 1.053 281 S HN -0.034 nan 8.310 nan 0.000 0.482 282 M N 0.807 120.361 119.600 -0.077 0.000 2.476 282 M HA 0.320 4.800 4.480 0.000 0.000 0.262 282 M C -0.063 176.323 176.300 0.143 0.000 1.111 282 M CA 0.408 55.716 55.300 0.014 0.000 1.127 282 M CB 0.049 32.653 32.600 0.008 0.000 1.376 282 M HN 0.705 nan 8.290 nan 0.000 0.465 283 W N -0.669 120.601 121.300 -0.051 0.000 3.153 283 W HA 0.534 5.194 4.660 0.000 0.000 0.316 283 W C -0.017 176.430 176.519 -0.120 0.000 1.255 283 W CA -0.745 56.561 57.345 -0.066 0.000 1.192 283 W CB -0.147 29.271 29.460 -0.070 0.000 1.400 283 W HN 0.437 nan 8.180 nan 0.000 0.568 284 G N 1.220 110.196 108.800 0.294 0.000 2.552 284 G HA2 -0.347 3.613 3.960 0.000 0.000 0.265 284 G HA3 -0.347 3.613 3.960 0.000 0.000 0.265 284 G C 0.014 174.955 174.900 0.069 0.000 1.234 284 G CA 1.185 46.374 45.100 0.148 0.000 0.944 284 G HN 1.672 nan 8.290 nan 0.000 0.568 285 H N -0.623 118.481 119.070 0.058 0.000 2.791 285 H HA -0.147 4.409 4.556 0.000 0.000 0.302 285 H C 0.923 176.281 175.328 0.049 0.000 1.198 285 H CA 0.957 57.035 56.048 0.050 0.000 1.145 285 H CB -0.713 29.032 29.762 -0.030 0.000 1.385 285 H HN 0.667 nan 8.280 nan 0.000 0.409 286 K N 1.621 122.130 120.400 0.181 0.000 2.379 286 K HA 0.216 4.536 4.320 0.000 0.000 0.284 286 K C 0.224 176.888 176.600 0.105 0.000 1.044 286 K CA -0.028 56.330 56.287 0.118 0.000 0.974 286 K CB 0.822 33.385 32.500 0.105 0.000 0.962 286 K HN 0.164 nan 8.250 nan 0.000 0.474 287 S N 3.122 118.857 115.700 0.058 0.000 2.531 287 S HA 0.123 4.593 4.470 0.000 0.000 0.279 287 S C 0.244 174.868 174.600 0.040 0.000 1.305 287 S CA -0.737 57.483 58.200 0.032 0.000 1.058 287 S CB 0.492 63.688 63.200 -0.008 0.000 0.899 287 S HN 0.520 nan 8.310 nan 0.000 0.493 288 V N 3.705 123.646 119.914 0.045 0.000 2.838 288 V HA 0.507 4.627 4.120 0.000 0.000 0.363 288 V C 0.321 176.426 176.094 0.018 0.000 1.324 288 V CA -0.706 61.617 62.300 0.038 0.000 1.220 288 V CB -0.685 31.172 31.823 0.056 0.000 1.328 288 V HN 0.703 nan 8.190 nan 0.000 0.595 289 R N 0.000 120.504 120.500 0.007 0.000 2.786 289 R HA 0.000 4.340 4.340 0.000 0.000 0.208 289 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 289 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535