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 1nro_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.153 176.117 0.059 0.000 1.063 16 I CA 0.000 61.339 61.300 0.065 0.000 1.566 16 I CB 0.000 38.038 38.000 0.064 0.000 1.214 17 V N 4.230 124.184 119.914 0.067 0.000 2.872 17 V HA 0.093 4.213 4.120 -0.000 0.000 0.307 17 V C 1.122 177.251 176.094 0.058 0.000 1.072 17 V CA 0.328 62.662 62.300 0.058 0.000 1.148 17 V CB 0.085 31.944 31.823 0.060 0.000 0.954 17 V HN 0.931 nan 8.190 nan 0.000 0.490 18 E N 1.722 121.947 120.200 0.042 0.000 2.197 18 E HA -0.189 4.161 4.350 -0.000 0.000 0.184 18 E C 0.262 176.886 176.600 0.040 0.000 1.439 18 E CA 1.121 57.541 56.400 0.033 0.000 0.688 18 E CB -1.009 28.708 29.700 0.028 0.000 1.090 18 E HN 1.041 nan 8.360 nan 0.000 0.341 19 G N -0.639 108.179 108.800 0.031 0.000 3.140 19 G HA2 0.721 4.681 3.960 -0.000 0.000 0.271 19 G HA3 0.721 4.681 3.960 -0.000 0.000 0.271 19 G C -0.519 174.388 174.900 0.011 0.000 1.370 19 G CA 0.151 45.268 45.100 0.028 0.000 1.014 19 G HN 0.362 nan 8.290 nan 0.000 0.541 20 S N -0.611 115.092 115.700 0.004 0.000 2.566 20 S HA 0.586 5.056 4.470 -0.000 0.000 0.298 20 S C -1.417 173.169 174.600 -0.023 0.000 1.083 20 S CA -0.788 57.410 58.200 -0.003 0.000 0.978 20 S CB 2.090 65.292 63.200 0.004 0.000 1.073 20 S HN 0.395 nan 8.310 nan 0.000 0.491 21 D N 2.361 122.748 120.400 -0.023 0.000 2.277 21 D HA 0.547 5.187 4.640 -0.000 0.000 0.249 21 D C 0.900 177.179 176.300 -0.036 0.000 1.134 21 D CA -0.134 53.836 54.000 -0.049 0.000 0.863 21 D CB 1.099 41.870 40.800 -0.048 0.000 1.143 21 D HN 0.830 nan 8.370 nan 0.000 0.458 22 A N 2.940 125.716 122.820 -0.074 0.000 2.504 22 A HA 0.046 4.366 4.320 -0.000 0.000 0.257 22 A C 0.513 178.144 177.584 0.079 0.000 1.136 22 A CA 0.288 52.296 52.037 -0.049 0.000 0.823 22 A CB 0.146 19.075 19.000 -0.119 0.000 1.085 22 A HN 0.620 nan 8.150 nan 0.000 0.521 23 E N -0.982 119.255 120.200 0.061 0.000 2.339 23 E HA 0.399 4.749 4.350 -0.000 0.000 0.262 23 E C -0.950 175.671 176.600 0.036 0.000 0.934 23 E CA -1.088 55.352 56.400 0.067 0.000 0.802 23 E CB 1.015 30.718 29.700 0.004 0.000 1.275 23 E HN 0.425 nan 8.360 nan 0.000 0.427 24 I N 2.049 122.585 120.570 -0.058 0.000 2.573 24 I HA 0.099 4.269 4.170 -0.000 0.000 0.295 24 I C 1.264 177.410 176.117 0.047 0.000 1.141 24 I CA 0.707 61.983 61.300 -0.039 0.000 1.364 24 I CB -1.486 36.480 38.000 -0.056 0.000 1.447 24 I HN 0.931 nan 8.210 nan 0.000 0.571 25 G N 5.773 114.607 108.800 0.056 0.000 2.213 25 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.226 25 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.226 25 G C 0.846 175.635 174.900 -0.184 0.000 0.992 25 G CA 0.278 45.352 45.100 -0.044 0.000 0.632 25 G HN 0.590 nan 8.290 nan 0.000 0.511 26 M N 0.622 120.109 119.600 -0.189 0.000 2.703 26 M HA 0.341 4.821 4.480 -0.000 0.000 0.253 26 M C 0.954 176.896 176.300 -0.596 0.000 1.060 26 M CA 2.230 57.360 55.300 -0.283 0.000 1.059 26 M CB 0.065 32.554 32.600 -0.184 0.000 1.399 26 M HN 0.595 nan 8.290 nan 0.000 0.526 27 S N -0.416 114.852 115.700 -0.720 0.000 2.631 27 S HA 0.287 4.757 4.470 -0.000 0.000 0.159 27 S C -2.456 171.536 174.600 -1.014 0.000 0.896 27 S CA -0.886 56.518 58.200 -1.326 0.000 1.022 27 S CB 0.286 62.890 63.200 -0.994 0.000 1.722 27 S HN 0.228 nan 8.310 nan 0.000 0.520 28 P HA 0.068 nan 4.420 nan 0.000 0.242 28 P C 0.596 177.916 177.300 0.033 0.000 1.198 28 P CA 0.384 63.388 63.100 -0.160 0.000 0.756 28 P CB -0.716 31.006 31.700 0.035 0.000 0.911 29 W N -1.765 119.547 121.300 0.020 0.000 2.993 29 W HA 0.393 5.053 4.660 -0.000 0.000 0.290 29 W C 0.543 177.098 176.519 0.061 0.000 1.203 29 W CA -0.408 56.960 57.345 0.039 0.000 1.582 29 W CB -1.095 28.371 29.460 0.010 0.000 1.033 29 W HN -0.205 nan 8.180 nan 0.000 0.594 30 Q N 2.372 122.139 119.800 -0.056 0.000 2.311 30 Q HA 0.325 4.665 4.340 -0.000 0.000 0.272 30 Q C -0.936 175.174 176.000 0.184 0.000 1.012 30 Q CA 0.226 56.041 55.803 0.019 0.000 0.891 30 Q CB 1.140 29.755 28.738 -0.204 0.000 1.201 30 Q HN 0.118 nan 8.270 nan 0.000 0.391 31 V N 5.802 125.876 119.914 0.268 0.000 2.789 31 V HA 0.429 4.549 4.120 -0.000 0.000 0.311 31 V C -0.668 175.642 176.094 0.359 0.000 1.073 31 V CA -0.877 61.594 62.300 0.284 0.000 0.921 31 V CB 2.164 34.122 31.823 0.224 0.000 1.009 31 V HN 0.969 nan 8.190 nan 0.000 0.426 32 M N 5.269 125.024 119.600 0.257 0.000 2.216 32 M HA 0.443 4.923 4.480 -0.000 0.000 0.356 32 M C -0.631 175.749 176.300 0.133 0.000 1.205 32 M CA -0.404 54.961 55.300 0.108 0.000 1.122 32 M CB 0.977 33.380 32.600 -0.327 0.000 1.571 32 M HN 0.482 nan 8.290 nan 0.000 0.464 33 L N 5.544 126.865 121.223 0.163 0.000 2.556 33 L HA 0.242 4.581 4.340 -0.000 0.000 0.245 33 L C -0.993 175.987 176.870 0.183 0.000 1.174 33 L CA -0.207 54.733 54.840 0.166 0.000 1.117 33 L CB -0.156 42.004 42.059 0.167 0.000 1.409 33 L HN 0.615 nan 8.230 nan 0.000 0.411 34 F N 3.652 123.588 119.950 -0.023 0.000 2.515 34 F HA 0.216 4.743 4.527 -0.000 0.000 0.353 34 F C 1.330 177.116 175.800 -0.024 0.000 1.213 34 F CA -0.453 57.520 58.000 -0.045 0.000 1.194 34 F CB -0.003 38.958 39.000 -0.066 0.000 1.488 34 F HN 0.419 nan 8.300 nan 0.000 0.619 35 R N 1.792 122.138 120.500 -0.257 0.000 3.421 35 R HA -0.024 4.316 4.340 -0.000 0.000 0.175 35 R C 0.256 176.267 176.300 -0.482 0.000 0.770 35 R CA 0.381 56.322 56.100 -0.265 0.000 1.308 35 R CB -0.292 29.886 30.300 -0.204 0.000 0.628 35 R HN 0.490 nan 8.270 nan 0.000 0.478 36 S N 1.176 116.752 115.700 -0.206 0.000 2.510 36 S HA 0.184 4.653 4.470 -0.000 0.000 0.279 36 S C -2.021 172.503 174.600 -0.128 0.000 1.284 36 S CA -1.420 56.685 58.200 -0.159 0.000 1.059 36 S CB 0.466 63.606 63.200 -0.101 0.000 0.901 36 S HN 0.458 nan 8.310 nan 0.000 0.491 37 P HA -0.050 nan 4.420 nan 0.000 0.251 37 P C -0.304 176.865 177.300 -0.218 0.000 1.154 37 P CA 0.353 63.375 63.100 -0.130 0.000 0.805 37 P CB -0.243 31.396 31.700 -0.101 0.000 0.759 38 Q N 3.311 122.982 119.800 -0.215 0.000 2.477 38 Q HA -0.098 4.242 4.340 -0.000 0.000 0.276 38 Q C -0.038 175.705 176.000 -0.427 0.000 1.317 38 Q CA 0.579 56.167 55.803 -0.358 0.000 0.963 38 Q CB -0.285 28.374 28.738 -0.133 0.000 1.451 38 Q HN 0.601 nan 8.270 nan 0.000 0.492 39 E N 2.576 122.363 120.200 -0.689 0.000 2.446 39 E HA 0.597 4.947 4.350 -0.000 0.000 0.269 39 E C -1.543 174.820 176.600 -0.395 0.000 0.977 39 E CA -1.230 54.935 56.400 -0.391 0.000 0.854 39 E CB 0.941 30.535 29.700 -0.178 0.000 1.545 39 E HN 0.407 nan 8.360 nan 0.000 0.448 40 L N 1.568 122.809 121.223 0.030 0.000 2.346 40 L HA 0.488 4.828 4.340 -0.000 0.000 0.276 40 L C -0.371 176.542 176.870 0.071 0.000 1.006 40 L CA -0.649 54.282 54.840 0.152 0.000 0.817 40 L CB 1.240 43.405 42.059 0.176 0.000 1.272 40 L HN 0.842 nan 8.230 nan 0.000 0.421 41 L N 1.910 123.185 121.223 0.087 0.000 3.076 41 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 41 L C -0.221 176.726 176.870 0.127 0.000 1.152 41 L CA -0.341 54.547 54.840 0.080 0.000 0.996 41 L CB 0.537 42.622 42.059 0.043 0.000 1.453 41 L HN 0.620 nan 8.230 nan 0.000 0.571 42 c N -0.549 118.149 118.600 0.162 0.000 3.251 42 c HA 0.876 5.446 4.570 -0.000 0.000 0.376 42 c C 0.162 174.414 174.090 0.269 0.000 1.791 42 c CA -0.382 56.070 56.329 0.206 0.000 1.163 42 c CB 0.990 43.620 42.510 0.199 0.000 2.128 42 c HN 0.380 nan 8.230 nan 0.000 0.429 43 G N -0.424 108.542 108.800 0.277 0.000 2.638 43 G HA2 0.894 4.854 3.960 -0.000 0.000 0.302 43 G HA3 0.894 4.854 3.960 -0.000 0.000 0.302 43 G C -1.134 173.917 174.900 0.252 0.000 1.365 43 G CA 0.326 45.622 45.100 0.327 0.000 0.987 43 G HN 1.443 nan 8.290 nan 0.000 0.495 44 A N 0.611 123.585 122.820 0.257 0.000 2.552 44 A HA 0.970 5.290 4.320 -0.000 0.000 0.288 44 A C -0.043 177.691 177.584 0.251 0.000 1.193 44 A CA -0.032 52.143 52.037 0.230 0.000 0.713 44 A CB 1.564 20.688 19.000 0.208 0.000 1.305 44 A HN 2.056 nan 8.150 nan 0.000 0.424 45 S N -0.802 115.051 115.700 0.255 0.000 2.634 45 S HA 0.680 5.149 4.470 -0.000 0.000 0.296 45 S C -1.172 173.588 174.600 0.267 0.000 1.104 45 S CA -0.553 57.825 58.200 0.296 0.000 0.920 45 S CB 1.373 64.772 63.200 0.332 0.000 1.111 45 S HN 1.270 nan 8.310 nan 0.000 0.493 46 L N 2.415 123.815 121.223 0.294 0.000 2.312 46 L HA 0.499 4.839 4.340 -0.000 0.000 0.287 46 L C -0.078 176.906 176.870 0.190 0.000 1.091 46 L CA -0.523 54.471 54.840 0.256 0.000 0.846 46 L CB 0.058 42.280 42.059 0.271 0.000 1.219 46 L HN 0.754 nan 8.230 nan 0.000 0.439 47 I N 1.727 122.409 120.570 0.187 0.000 3.517 47 I HA 0.625 4.794 4.170 -0.000 0.000 0.346 47 I C 0.134 176.333 176.117 0.137 0.000 1.510 47 I CA 0.234 61.605 61.300 0.117 0.000 1.090 47 I CB 0.096 38.165 38.000 0.116 0.000 1.506 47 I HN 0.465 nan 8.210 nan 0.000 0.477 48 S N 0.331 116.138 115.700 0.178 0.000 2.631 48 S HA 0.120 4.590 4.470 -0.000 0.000 0.267 48 S C -0.410 174.425 174.600 0.392 0.000 1.096 48 S CA 0.207 58.547 58.200 0.233 0.000 0.911 48 S CB 0.455 63.823 63.200 0.279 0.000 1.175 48 S HN 0.519 nan 8.310 nan 0.000 0.478 49 D N -0.294 120.359 120.400 0.422 0.000 2.338 49 D HA 0.292 4.931 4.640 -0.000 0.000 0.208 49 D C 0.823 177.237 176.300 0.190 0.000 0.997 49 D CA 1.208 55.423 54.000 0.358 0.000 0.880 49 D CB 0.264 41.141 40.800 0.128 0.000 0.980 49 D HN 0.645 nan 8.370 nan 0.000 0.509 50 R N -0.240 120.422 120.500 0.270 0.000 2.522 50 R HA 0.421 4.760 4.340 -0.000 0.000 0.314 50 R C -1.541 174.993 176.300 0.389 0.000 1.178 50 R CA -0.557 55.698 56.100 0.258 0.000 1.294 50 R CB -1.266 29.162 30.300 0.214 0.000 1.345 50 R HN 0.194 nan 8.270 nan 0.000 0.710 51 W N -0.988 120.391 121.300 0.131 0.000 3.372 51 W HA 0.685 5.345 4.660 -0.000 0.000 0.315 51 W C -0.917 175.694 176.519 0.152 0.000 1.223 51 W CA -0.701 56.727 57.345 0.139 0.000 1.202 51 W CB 2.297 31.828 29.460 0.117 0.000 1.367 51 W HN 0.095 nan 8.180 nan 0.000 0.531 52 V N 4.389 124.496 119.914 0.320 0.000 2.925 52 V HA 0.646 4.765 4.120 -0.000 0.000 0.311 52 V C -0.872 175.398 176.094 0.294 0.000 1.104 52 V CA -1.008 61.454 62.300 0.271 0.000 0.954 52 V CB 2.028 33.966 31.823 0.193 0.000 1.022 52 V HN 0.414 nan 8.190 nan 0.000 0.427 53 L N 3.001 124.390 121.223 0.277 0.000 2.323 53 L HA 1.112 5.452 4.340 -0.000 0.000 0.265 53 L C -0.352 176.651 176.870 0.222 0.000 1.012 53 L CA 0.144 55.152 54.840 0.281 0.000 0.820 53 L CB 2.422 44.658 42.059 0.296 0.000 1.334 53 L HN 0.855 nan 8.230 nan 0.000 0.427 54 T N 0.024 114.694 114.554 0.194 0.000 2.693 54 T HA 0.748 5.098 4.350 -0.000 0.000 0.304 54 T C -0.730 174.008 174.700 0.065 0.000 1.471 54 T CA -0.327 61.858 62.100 0.141 0.000 0.993 54 T CB 0.374 69.331 68.868 0.149 0.000 1.554 54 T HN 1.387 nan 8.240 nan 0.000 0.496 55 A N 1.028 123.858 122.820 0.017 0.000 2.488 55 A HA 0.660 4.980 4.320 -0.000 0.000 0.249 55 A C 1.746 179.233 177.584 -0.161 0.000 1.083 55 A CA 0.370 52.320 52.037 -0.145 0.000 0.768 55 A CB -0.547 18.328 19.000 -0.208 0.000 1.017 55 A HN 1.732 nan 8.150 nan 0.000 0.496 56 A N 2.255 124.878 122.820 -0.329 0.000 1.862 56 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 56 A C 1.913 179.581 177.584 0.141 0.000 1.251 56 A CA 2.269 54.081 52.037 -0.376 0.000 0.673 56 A CB -1.796 16.513 19.000 -1.152 0.000 0.843 56 A HN 1.261 nan 8.150 nan 0.000 0.458 57 H N -1.952 117.272 119.070 0.257 0.000 2.431 57 H HA -0.220 4.336 4.556 -0.000 0.000 0.297 57 H C 2.147 177.592 175.328 0.194 0.000 1.115 57 H CA 1.199 57.452 56.048 0.342 0.000 1.277 57 H CB -0.979 28.931 29.762 0.248 0.000 1.372 57 H HN 0.427 nan 8.280 nan 0.000 0.516 58 c N 0.668 119.689 118.600 0.702 0.000 2.392 58 c HA -0.110 4.460 4.570 -0.000 0.000 0.276 58 c C 1.328 175.563 174.090 0.242 0.000 1.212 58 c CA 0.639 57.235 56.329 0.444 0.000 1.791 58 c CB -1.006 41.683 42.510 0.298 0.000 2.063 58 c HN 0.369 nan 8.230 nan 0.000 0.481 59 L N -1.939 119.422 121.223 0.230 0.000 2.211 59 L HA 0.632 4.972 4.340 -0.000 0.000 0.259 59 L C 0.563 177.516 176.870 0.137 0.000 1.031 59 L CA 0.352 55.285 54.840 0.154 0.000 0.877 59 L CB 0.116 42.254 42.059 0.131 0.000 1.457 59 L HN 0.119 nan 8.230 nan 0.000 0.466 60 T N -1.817 112.713 114.554 -0.039 0.000 2.855 60 T HA 0.434 4.784 4.350 -0.000 0.000 0.281 60 T C 0.836 175.505 174.700 -0.052 0.000 1.007 60 T CA -0.585 61.483 62.100 -0.053 0.000 1.009 60 T CB 0.652 69.486 68.868 -0.056 0.000 0.983 60 T HN 0.539 nan 8.240 nan 0.000 0.455 61 E N 2.582 122.741 120.200 -0.068 0.000 2.271 61 E HA -0.282 4.068 4.350 -0.000 0.000 0.209 61 E C 1.119 177.691 176.600 -0.047 0.000 1.046 61 E CA 1.639 57.999 56.400 -0.067 0.000 0.840 61 E CB -0.418 29.227 29.700 -0.092 0.000 0.738 61 E HN 0.693 nan 8.360 nan 0.000 0.470 62 N N 1.384 120.055 118.700 -0.048 0.000 2.106 62 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 62 N C 1.400 176.888 175.510 -0.037 0.000 1.029 62 N CA 1.566 54.592 53.050 -0.040 0.000 0.848 62 N CB -0.429 38.033 38.487 -0.041 0.000 1.007 62 N HN 0.208 nan 8.380 nan 0.000 0.423 63 D N 0.486 120.861 120.400 -0.041 0.000 2.087 63 D HA -0.095 4.544 4.640 -0.000 0.000 0.192 63 D C 0.415 176.687 176.300 -0.047 0.000 0.993 63 D CA 1.057 55.029 54.000 -0.045 0.000 0.828 63 D CB -0.183 40.589 40.800 -0.045 0.000 0.968 63 D HN 0.223 nan 8.370 nan 0.000 0.448 64 L N -1.194 120.009 121.223 -0.034 0.000 2.387 64 L HA 0.668 5.008 4.340 -0.000 0.000 0.266 64 L C -0.651 176.225 176.870 0.010 0.000 1.059 64 L CA -1.015 53.813 54.840 -0.020 0.000 0.801 64 L CB 0.332 42.390 42.059 -0.002 0.000 1.223 64 L HN -0.140 nan 8.230 nan 0.000 0.456 65 L N 0.384 121.635 121.223 0.047 0.000 2.431 65 L HA 0.729 5.069 4.340 -0.000 0.000 0.266 65 L C -1.085 175.868 176.870 0.138 0.000 0.978 65 L CA -0.380 54.515 54.840 0.092 0.000 0.822 65 L CB 2.298 44.422 42.059 0.107 0.000 1.310 65 L HN 0.468 nan 8.230 nan 0.000 0.409 66 V N 4.949 124.925 119.914 0.104 0.000 2.427 66 V HA 0.604 4.724 4.120 -0.000 0.000 0.286 66 V C -0.291 175.845 176.094 0.070 0.000 1.034 66 V CA -0.458 61.902 62.300 0.099 0.000 0.893 66 V CB 1.716 33.593 31.823 0.089 0.000 0.982 66 V HN 0.717 nan 8.190 nan 0.000 0.452 67 R N 4.821 125.347 120.500 0.044 0.000 2.621 67 R HA 0.761 5.100 4.340 -0.000 0.000 0.292 67 R C -1.381 174.939 176.300 0.033 0.000 0.969 67 R CA -0.580 55.509 56.100 -0.017 0.000 0.887 67 R CB 2.369 32.574 30.300 -0.158 0.000 1.180 67 R HN 0.563 nan 8.270 nan 0.000 0.450 68 I N 0.126 120.718 120.570 0.037 0.000 2.785 68 I HA 0.456 4.626 4.170 -0.000 0.000 0.302 68 I C 0.783 176.933 176.117 0.056 0.000 1.069 68 I CA -0.368 60.983 61.300 0.086 0.000 1.045 68 I CB 2.333 40.397 38.000 0.108 0.000 1.236 68 I HN 0.858 nan 8.210 nan 0.000 0.429 69 G N 2.425 111.287 108.800 0.103 0.000 2.136 69 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.242 69 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.242 69 G C 0.328 175.241 174.900 0.021 0.000 0.989 69 G CA 0.228 45.379 45.100 0.085 0.000 0.682 69 G HN 0.853 nan 8.290 nan 0.000 0.522 70 K N 0.250 120.716 120.400 0.110 0.000 2.079 70 K HA 0.499 4.819 4.320 -0.000 0.000 0.255 70 K C 0.959 177.718 176.600 0.265 0.000 1.114 70 K CA 0.969 57.368 56.287 0.188 0.000 1.056 70 K CB -0.345 32.428 32.500 0.455 0.000 1.176 70 K HN 0.783 nan 8.250 nan 0.000 0.353 71 H N 1.030 120.125 119.070 0.043 0.000 2.273 71 H HA 0.126 4.682 4.556 -0.000 0.000 0.311 71 H C 1.082 176.500 175.328 0.150 0.000 1.057 71 H CA 1.880 57.958 56.048 0.050 0.000 1.360 71 H CB 0.392 30.140 29.762 -0.024 0.000 1.414 71 H HN 0.571 nan 8.280 nan 0.000 0.516 72 S N -0.063 115.712 115.700 0.125 0.000 2.545 72 S HA 0.113 4.583 4.470 -0.000 0.000 0.275 72 S C 1.240 175.842 174.600 0.003 0.000 1.299 72 S CA -0.530 57.695 58.200 0.042 0.000 1.048 72 S CB 0.687 63.903 63.200 0.027 0.000 0.938 72 S HN 0.586 nan 8.310 nan 0.000 0.496 73 R N 3.158 123.644 120.500 -0.023 0.000 2.276 73 R HA 0.015 4.355 4.340 -0.000 0.000 0.203 73 R C 1.094 177.222 176.300 -0.286 0.000 1.017 73 R CA 1.263 57.160 56.100 -0.339 0.000 1.010 73 R CB -0.231 29.933 30.300 -0.227 0.000 0.900 73 R HN 0.649 nan 8.270 nan 0.000 0.469 74 T N 0.070 114.539 114.554 -0.142 0.000 3.246 74 T HA 0.155 4.504 4.350 -0.000 0.000 0.231 74 T C 0.362 175.012 174.700 -0.083 0.000 0.986 74 T CA -0.047 61.996 62.100 -0.094 0.000 1.340 74 T CB 0.033 68.880 68.868 -0.036 0.000 1.063 74 T HN 0.099 nan 8.240 nan 0.000 0.427 75 R N 0.252 120.727 120.500 -0.042 0.000 3.393 75 R HA 0.157 4.497 4.340 -0.000 0.000 0.268 75 R C 0.162 176.465 176.300 0.004 0.000 0.986 75 R CA 0.493 56.593 56.100 -0.001 0.000 1.158 75 R CB -0.266 30.042 30.300 0.014 0.000 1.076 75 R HN 0.477 nan 8.270 nan 0.000 0.495 76 Y N -1.921 118.329 120.300 -0.083 0.000 3.175 76 Y HA 0.454 5.004 4.550 -0.000 0.000 0.313 76 Y C 1.079 176.933 175.900 -0.076 0.000 1.525 76 Y CA -0.572 57.472 58.100 -0.094 0.000 0.992 76 Y CB 0.865 39.283 38.460 -0.069 0.000 1.347 76 Y HN 0.382 nan 8.280 nan 0.000 0.691 77 R N -0.449 119.879 120.500 -0.286 0.000 4.999 77 R HA 0.319 4.659 4.340 -0.000 0.000 0.115 77 R C -0.114 176.125 176.300 -0.101 0.000 1.404 77 R CA 0.177 56.228 56.100 -0.081 0.000 0.925 77 R CB -0.066 30.332 30.300 0.163 0.000 1.282 77 R HN 0.750 nan 8.270 nan 0.000 0.405 78 N N 0.940 119.607 118.700 -0.055 0.000 2.378 78 N HA 0.159 4.899 4.740 -0.000 0.000 0.243 78 N C 0.665 176.136 175.510 -0.064 0.000 1.137 78 N CA 0.220 53.250 53.050 -0.033 0.000 0.862 78 N CB 0.600 39.091 38.487 0.006 0.000 1.116 78 N HN 0.361 nan 8.380 nan 0.000 0.499 79 I N -3.561 116.923 120.570 -0.143 0.000 4.738 79 I HA 0.250 4.420 4.170 -0.000 0.000 0.315 79 I C 0.418 176.464 176.117 -0.119 0.000 1.214 79 I CA -0.235 60.947 61.300 -0.197 0.000 1.337 79 I CB 0.422 38.077 38.000 -0.574 0.000 1.433 79 I HN -0.143 nan 8.210 nan 0.000 0.472 80 E N 2.811 122.908 120.200 -0.172 0.000 2.373 80 E HA 0.245 4.595 4.350 -0.000 0.000 0.263 80 E C -0.908 175.637 176.600 -0.092 0.000 1.073 80 E CA -0.393 55.920 56.400 -0.145 0.000 0.894 80 E CB 0.871 30.402 29.700 -0.282 0.000 1.008 80 E HN 0.168 nan 8.360 nan 0.000 0.420 81 K N 2.736 123.114 120.400 -0.036 0.000 2.267 81 K HA 0.563 4.883 4.320 -0.000 0.000 0.246 81 K C -1.101 175.495 176.600 -0.007 0.000 0.954 81 K CA -0.549 55.739 56.287 0.001 0.000 0.824 81 K CB 1.444 33.976 32.500 0.052 0.000 1.167 81 K HN 0.447 nan 8.250 nan 0.000 0.431 82 I N 1.120 121.698 120.570 0.013 0.000 2.560 82 I HA 0.253 4.423 4.170 -0.000 0.000 0.283 82 I C -0.870 175.273 176.117 0.042 0.000 1.115 82 I CA -0.530 60.787 61.300 0.027 0.000 1.066 82 I CB 1.962 39.981 38.000 0.031 0.000 1.221 82 I HN 0.381 nan 8.210 nan 0.000 0.450 83 S N 5.959 121.688 115.700 0.048 0.000 2.671 83 S HA 0.721 5.191 4.470 -0.000 0.000 0.299 83 S C -0.886 173.736 174.600 0.037 0.000 1.116 83 S CA -0.688 57.536 58.200 0.039 0.000 0.912 83 S CB 2.124 65.345 63.200 0.035 0.000 1.130 83 S HN 0.610 nan 8.310 nan 0.000 0.501 84 M N 3.471 123.083 119.600 0.020 0.000 2.205 84 M HA 0.467 4.947 4.480 -0.000 0.000 0.344 84 M C -1.242 175.047 176.300 -0.019 0.000 1.085 84 M CA -0.744 54.560 55.300 0.007 0.000 1.001 84 M CB 0.659 33.261 32.600 0.003 0.000 1.626 84 M HN 0.592 nan 8.290 nan 0.000 0.442 85 L N 4.596 125.802 121.223 -0.028 0.000 2.660 85 L HA -0.055 4.285 4.340 -0.000 0.000 0.272 85 L C 1.169 177.979 176.870 -0.100 0.000 1.194 85 L CA 0.315 55.112 54.840 -0.071 0.000 0.945 85 L CB -0.166 41.855 42.059 -0.062 0.000 1.212 85 L HN 0.856 nan 8.230 nan 0.000 0.490 86 E N 2.306 122.431 120.200 -0.126 0.000 2.285 86 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 86 E C 0.300 176.792 176.600 -0.181 0.000 0.997 86 E CA 0.663 56.990 56.400 -0.121 0.000 0.845 86 E CB 0.483 30.128 29.700 -0.092 0.000 0.782 86 E HN 0.518 nan 8.360 nan 0.000 0.491 87 K N -0.546 119.689 120.400 -0.276 0.000 2.675 87 K HA 0.296 4.616 4.320 -0.000 0.000 0.280 87 K C -1.867 174.397 176.600 -0.561 0.000 0.993 87 K CA -0.398 55.621 56.287 -0.447 0.000 0.863 87 K CB 0.705 32.876 32.500 -0.548 0.000 1.438 87 K HN -0.091 nan 8.250 nan 0.000 0.389 88 I N 2.465 122.685 120.570 -0.583 0.000 2.982 88 I HA 0.561 4.731 4.170 -0.000 0.000 0.312 88 I C -1.023 174.737 176.117 -0.596 0.000 1.041 88 I CA -1.139 59.939 61.300 -0.370 0.000 1.053 88 I CB 1.523 39.439 38.000 -0.140 0.000 1.248 88 I HN 0.639 nan 8.210 nan 0.000 0.471 89 Y N 3.446 123.837 120.300 0.150 0.000 2.287 89 Y HA 0.433 4.983 4.550 -0.000 0.000 0.321 89 Y C -0.409 175.735 175.900 0.406 0.000 1.173 89 Y CA -0.515 57.789 58.100 0.340 0.000 1.124 89 Y CB 0.839 39.603 38.460 0.508 0.000 1.201 89 Y HN 0.214 nan 8.280 nan 0.000 0.421 90 I N 2.294 123.102 120.570 0.397 0.000 2.934 90 I HA 0.238 4.408 4.170 -0.000 0.000 0.315 90 I C 0.249 176.375 176.117 0.016 0.000 0.997 90 I CA -0.966 60.466 61.300 0.219 0.000 1.184 90 I CB 1.054 39.222 38.000 0.279 0.000 1.400 90 I HN 0.644 nan 8.210 nan 0.000 0.549 91 H N 5.186 124.098 119.070 -0.264 0.000 2.761 91 H HA 0.190 4.746 4.556 -0.000 0.000 0.284 91 H C -1.844 173.410 175.328 -0.123 0.000 1.105 91 H CA -1.808 53.908 56.048 -0.553 0.000 1.352 91 H CB 1.388 30.768 29.762 -0.637 0.000 1.423 91 H HN 0.226 nan 8.280 nan 0.000 0.464 92 P HA -0.139 nan 4.420 nan 0.000 0.229 92 P C 0.508 177.688 177.300 -0.200 0.000 1.147 92 P CA 1.078 64.058 63.100 -0.200 0.000 0.766 92 P CB -0.079 31.567 31.700 -0.089 0.000 0.775 93 R N -2.801 117.552 120.500 -0.245 0.000 2.616 93 R HA 0.121 4.460 4.340 -0.000 0.000 0.427 93 R C 0.085 176.465 176.300 0.134 0.000 1.030 93 R CA -0.749 55.342 56.100 -0.015 0.000 1.133 93 R CB 0.053 30.355 30.300 0.004 0.000 1.444 93 R HN 0.071 nan 8.270 nan 0.000 0.578 94 Y N 1.639 121.941 120.300 0.002 0.000 2.890 94 Y HA -0.132 4.418 4.550 -0.000 0.000 0.341 94 Y C -0.334 175.541 175.900 -0.042 0.000 1.269 94 Y CA 0.292 58.407 58.100 0.026 0.000 1.517 94 Y CB 0.291 38.792 38.460 0.067 0.000 1.314 94 Y HN -0.033 nan 8.280 nan 0.000 0.622 95 N N 6.645 125.703 118.700 0.597 0.000 2.664 95 N HA 0.120 4.860 4.740 -0.000 0.000 0.257 95 N C -0.342 175.261 175.510 0.155 0.000 1.108 95 N CA -0.458 52.657 53.050 0.108 0.000 0.822 95 N CB 0.111 38.581 38.487 -0.028 0.000 1.199 95 N HN 0.717 nan 8.380 nan 0.000 0.529 96 W N 1.537 122.895 121.300 0.097 0.000 3.466 96 W HA 0.204 4.863 4.660 -0.000 0.000 0.323 96 W C 0.285 176.791 176.519 -0.022 0.000 1.264 96 W CA -0.386 56.976 57.345 0.028 0.000 1.750 96 W CB -0.183 29.161 29.460 -0.193 0.000 1.040 96 W HN 0.316 nan 8.180 nan 0.000 0.742 97 E N 2.983 123.022 120.200 -0.269 0.000 2.853 97 E HA -0.370 3.980 4.350 -0.000 0.000 0.230 97 E C 0.993 177.494 176.600 -0.166 0.000 0.973 97 E CA 3.298 59.588 56.400 -0.182 0.000 1.658 97 E CB -0.863 28.743 29.700 -0.157 0.000 1.570 97 E HN 0.625 nan 8.360 nan 0.000 0.441 98 N N -2.256 116.352 118.700 -0.154 0.000 2.278 98 N HA 0.036 4.775 4.740 -0.000 0.000 0.239 98 N C -0.364 175.021 175.510 -0.209 0.000 1.411 98 N CA 0.536 53.432 53.050 -0.256 0.000 0.908 98 N CB -0.832 37.531 38.487 -0.206 0.000 1.307 98 N HN 0.235 nan 8.380 nan 0.000 0.522 99 L N -0.063 121.115 121.223 -0.075 0.000 3.634 99 L HA -0.217 4.123 4.340 -0.000 0.000 0.423 99 L C -0.264 176.653 176.870 0.078 0.000 1.253 99 L CA 0.881 55.754 54.840 0.055 0.000 0.885 99 L CB -0.922 41.155 42.059 0.031 0.000 1.789 99 L HN 0.491 nan 8.230 nan 0.000 0.904 100 D N 0.983 121.419 120.400 0.061 0.000 2.362 100 D HA 0.042 4.682 4.640 -0.000 0.000 0.238 100 D C 0.975 177.264 176.300 -0.018 0.000 1.212 100 D CA 0.047 54.081 54.000 0.055 0.000 0.902 100 D CB 0.498 41.326 40.800 0.046 0.000 1.180 100 D HN 0.240 nan 8.370 nan 0.000 0.445 101 R N 0.912 121.393 120.500 -0.032 0.000 3.653 101 R HA -0.218 4.122 4.340 -0.000 0.000 0.258 101 R C 0.045 176.184 176.300 -0.268 0.000 1.104 101 R CA 0.532 56.550 56.100 -0.137 0.000 0.730 101 R CB -1.321 28.924 30.300 -0.091 0.000 1.090 101 R HN 0.462 nan 8.270 nan 0.000 0.490 102 D N 1.026 121.281 120.400 -0.241 0.000 2.612 102 D HA -0.057 4.583 4.640 -0.000 0.000 0.260 102 D C -0.093 176.006 176.300 -0.335 0.000 1.315 102 D CA 0.916 54.683 54.000 -0.388 0.000 1.376 102 D CB -0.039 40.638 40.800 -0.205 0.000 1.147 102 D HN 0.237 nan 8.370 nan 0.000 0.521 103 I N 1.002 121.340 120.570 -0.387 0.000 2.913 103 I HA 0.596 4.766 4.170 -0.000 0.000 0.302 103 I C -1.434 174.586 176.117 -0.162 0.000 1.246 103 I CA -0.563 60.609 61.300 -0.213 0.000 1.010 103 I CB 2.123 40.020 38.000 -0.171 0.000 1.259 103 I HN 0.240 nan 8.210 nan 0.000 0.434 104 A N 5.549 128.380 122.820 0.018 0.000 2.608 104 A HA 0.767 5.087 4.320 -0.000 0.000 0.292 104 A C -2.303 175.473 177.584 0.319 0.000 1.066 104 A CA -0.478 51.655 52.037 0.160 0.000 0.676 104 A CB 2.027 21.102 19.000 0.126 0.000 1.277 104 A HN 0.668 nan 8.150 nan 0.000 0.413 105 L N 0.327 121.830 121.223 0.466 0.000 2.424 105 L HA 0.933 5.273 4.340 -0.000 0.000 0.258 105 L C -1.333 175.740 176.870 0.339 0.000 0.995 105 L CA -0.428 54.697 54.840 0.475 0.000 0.821 105 L CB 1.925 44.404 42.059 0.701 0.000 1.383 105 L HN 0.726 nan 8.230 nan 0.000 0.410 106 M N 3.788 123.493 119.600 0.174 0.000 2.060 106 M HA 0.335 4.815 4.480 -0.000 0.000 0.275 106 M C -0.828 175.312 176.300 -0.266 0.000 0.919 106 M CA -0.768 54.503 55.300 -0.048 0.000 0.970 106 M CB 1.593 34.198 32.600 0.008 0.000 1.670 106 M HN 0.517 nan 8.290 nan 0.000 0.440 107 K N 4.114 124.123 120.400 -0.652 0.000 2.046 107 K HA 0.113 4.433 4.320 -0.000 0.000 0.248 107 K C -0.505 175.861 176.600 -0.389 0.000 1.123 107 K CA 0.273 55.973 56.287 -0.979 0.000 1.145 107 K CB -0.444 31.459 32.500 -0.995 0.000 1.028 107 K HN 0.715 nan 8.250 nan 0.000 0.354 108 L N 5.019 126.114 121.223 -0.214 0.000 2.810 108 L HA -0.158 4.182 4.340 -0.000 0.000 0.279 108 L C 1.702 178.530 176.870 -0.069 0.000 1.144 108 L CA 0.624 55.421 54.840 -0.072 0.000 0.998 108 L CB -0.139 41.929 42.059 0.015 0.000 1.342 108 L HN 0.830 nan 8.230 nan 0.000 0.473 109 K N 3.775 124.135 120.400 -0.067 0.000 2.259 109 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 109 K C 0.249 176.842 176.600 -0.012 0.000 1.044 109 K CA 1.604 57.863 56.287 -0.046 0.000 0.931 109 K CB 0.267 32.744 32.500 -0.038 0.000 0.726 109 K HN 0.556 nan 8.250 nan 0.000 0.467 110 K N -0.104 120.295 120.400 -0.002 0.000 2.512 110 K HA 0.344 4.664 4.320 -0.000 0.000 0.263 110 K C -2.820 173.793 176.600 0.022 0.000 0.966 110 K CA -2.293 54.002 56.287 0.013 0.000 0.851 110 K CB 2.257 34.763 32.500 0.010 0.000 1.395 110 K HN -0.163 nan 8.250 nan 0.000 0.440 111 P HA 0.107 nan 4.420 nan 0.000 0.282 111 P C -0.598 176.689 177.300 -0.022 0.000 1.262 111 P CA -0.458 62.650 63.100 0.012 0.000 0.773 111 P CB 0.593 32.289 31.700 -0.005 0.000 0.879 112 V N 2.966 122.868 119.914 -0.019 0.000 2.432 112 V HA 0.470 4.590 4.120 -0.000 0.000 0.271 112 V C 0.846 176.827 176.094 -0.188 0.000 1.046 112 V CA -0.790 61.489 62.300 -0.035 0.000 0.945 112 V CB 0.316 32.172 31.823 0.055 0.000 0.992 112 V HN 0.630 nan 8.190 nan 0.000 0.471 113 A N 5.454 128.163 122.820 -0.185 0.000 2.309 113 A HA 0.811 5.131 4.320 -0.000 0.000 0.298 113 A C -0.301 177.160 177.584 -0.206 0.000 1.165 113 A CA -0.432 51.398 52.037 -0.345 0.000 0.821 113 A CB 0.126 19.005 19.000 -0.202 0.000 1.102 113 A HN 0.614 nan 8.150 nan 0.000 0.500 114 F N 1.412 121.368 119.950 0.009 0.000 2.399 114 F HA 0.688 5.215 4.527 -0.000 0.000 0.313 114 F C 1.136 176.962 175.800 0.044 0.000 1.202 114 F CA -0.045 57.959 58.000 0.006 0.000 1.192 114 F CB 0.506 39.447 39.000 -0.098 0.000 1.256 114 F HN 0.591 nan 8.300 nan 0.000 0.558 115 S N -1.236 114.644 115.700 0.300 0.000 2.656 115 S HA 0.187 4.657 4.470 -0.000 0.000 0.265 115 S C -0.353 174.275 174.600 0.047 0.000 1.110 115 S CA -0.743 57.557 58.200 0.167 0.000 0.821 115 S CB 0.553 63.835 63.200 0.137 0.000 1.099 115 S HN 0.545 nan 8.310 nan 0.000 0.471 116 D N 0.382 120.660 120.400 -0.203 0.000 2.408 116 D HA -0.113 4.527 4.640 -0.000 0.000 0.215 116 D C 0.519 176.289 176.300 -0.882 0.000 0.982 116 D CA 1.928 55.566 54.000 -0.604 0.000 0.962 116 D CB -0.233 40.016 40.800 -0.918 0.000 0.872 116 D HN 0.537 nan 8.370 nan 0.000 0.490 117 Y N -1.029 119.309 120.300 0.062 0.000 2.423 117 Y HA 0.318 4.867 4.550 -0.000 0.000 0.257 117 Y C 0.807 176.735 175.900 0.046 0.000 1.087 117 Y CA -0.632 57.482 58.100 0.023 0.000 1.258 117 Y CB 0.632 39.099 38.460 0.013 0.000 1.237 117 Y HN -0.079 nan 8.280 nan 0.000 0.517 118 I N -0.773 119.922 120.570 0.209 0.000 2.439 118 I HA 0.633 4.803 4.170 -0.000 0.000 0.283 118 I C -1.676 174.577 176.117 0.227 0.000 1.023 118 I CA -0.457 60.979 61.300 0.226 0.000 1.100 118 I CB 1.439 39.590 38.000 0.252 0.000 1.238 118 I HN 0.061 nan 8.210 nan 0.000 0.445 119 H N 6.855 125.984 119.070 0.098 0.000 3.083 119 H HA 0.482 5.038 4.556 -0.000 0.000 0.339 119 H C -2.733 172.652 175.328 0.094 0.000 1.020 119 H CA -0.873 55.148 56.048 -0.045 0.000 1.360 119 H CB 2.434 32.192 29.762 -0.007 0.000 1.811 119 H HN 0.443 nan 8.280 nan 0.000 0.493 120 P HA -0.113 nan 4.420 nan 0.000 0.272 120 P C -0.553 176.718 177.300 -0.048 0.000 1.225 120 P CA 0.006 63.099 63.100 -0.011 0.000 0.800 120 P CB 0.794 32.396 31.700 -0.163 0.000 0.894 121 V N 0.217 119.985 119.914 -0.243 0.000 2.919 121 V HA 0.407 4.527 4.120 -0.000 0.000 0.316 121 V C -0.280 175.614 176.094 -0.332 0.000 1.077 121 V CA -0.410 61.537 62.300 -0.589 0.000 0.977 121 V CB 2.086 33.375 31.823 -0.891 0.000 1.039 121 V HN 0.701 nan 8.190 nan 0.000 0.441 122 C N 3.938 123.004 119.300 -0.390 0.000 2.493 122 C HA 0.678 5.138 4.460 -0.000 0.000 0.326 122 C C -0.316 174.577 174.990 -0.162 0.000 1.200 122 C CA -1.160 57.651 59.018 -0.345 0.000 1.739 122 C CB 0.757 28.116 27.740 -0.635 0.000 2.300 122 C HN 0.648 nan 8.230 nan 0.000 0.500 123 L N 4.080 125.295 121.223 -0.013 0.000 2.290 123 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 123 L C -1.960 175.118 176.870 0.346 0.000 1.078 123 L CA -1.033 53.901 54.840 0.157 0.000 0.815 123 L CB 0.035 42.154 42.059 0.099 0.000 1.162 123 L HN 0.447 nan 8.230 nan 0.000 0.435 124 P HA 0.004 nan 4.420 nan 0.000 0.266 124 P C -1.411 176.236 177.300 0.578 0.000 1.186 124 P CA -0.141 63.233 63.100 0.456 0.000 0.767 124 P CB 0.258 32.139 31.700 0.301 0.000 0.820 125 D N 0.551 121.130 120.400 0.300 0.000 2.391 125 D HA 0.261 4.900 4.640 -0.000 0.000 0.245 125 D C 1.083 177.376 176.300 -0.012 0.000 1.069 125 D CA -0.961 53.218 54.000 0.300 0.000 0.831 125 D CB 0.991 41.900 40.800 0.182 0.000 1.204 125 D HN 0.090 nan 8.370 nan 0.000 0.503 126 R N 1.479 122.030 120.500 0.085 0.000 2.293 126 R HA -0.314 4.026 4.340 -0.000 0.000 0.270 126 R C 0.733 176.862 176.300 -0.285 0.000 1.192 126 R CA 1.822 57.768 56.100 -0.257 0.000 1.017 126 R CB 0.045 30.370 30.300 0.042 0.000 0.887 126 R HN 0.700 nan 8.270 nan 0.000 0.480 127 E N -0.893 119.194 120.200 -0.188 0.000 2.014 127 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 127 E C 0.263 176.697 176.600 -0.278 0.000 0.980 127 E CA 0.929 57.214 56.400 -0.191 0.000 0.807 127 E CB -0.148 29.474 29.700 -0.129 0.000 0.770 127 E HN 0.166 nan 8.360 nan 0.000 0.451 128 T N 2.688 117.049 114.554 -0.322 0.000 2.708 128 T HA 0.042 4.391 4.350 -0.000 0.000 0.271 128 T C 0.926 175.358 174.700 -0.448 0.000 0.985 128 T CA 0.600 62.416 62.100 -0.473 0.000 1.229 128 T CB -0.151 68.248 68.868 -0.781 0.000 0.934 128 T HN 0.289 nan 8.240 nan 0.000 0.522 129 L N 0.879 121.900 121.223 -0.337 0.000 2.888 129 L HA -0.196 4.143 4.340 -0.000 0.000 0.410 129 L C 0.892 177.516 176.870 -0.411 0.000 0.695 129 L CA 0.707 55.353 54.840 -0.323 0.000 3.192 129 L CB -1.586 40.355 42.059 -0.197 0.000 0.613 129 L HN 0.490 nan 8.230 nan 0.000 0.765 130 L N 3.022 124.002 121.223 -0.405 0.000 2.694 130 L HA 0.036 4.376 4.340 -0.000 0.000 0.287 130 L C 0.512 177.106 176.870 -0.461 0.000 1.249 130 L CA 1.210 55.772 54.840 -0.463 0.000 1.177 130 L CB -0.542 41.209 42.059 -0.513 0.000 1.435 130 L HN 0.433 nan 8.230 nan 0.000 0.440 131 Q N 2.446 121.984 119.800 -0.438 0.000 2.721 131 Q HA 0.422 4.762 4.340 -0.000 0.000 0.282 131 Q C -1.020 174.875 176.000 -0.176 0.000 0.932 131 Q CA -0.516 55.062 55.803 -0.375 0.000 0.816 131 Q CB 1.649 30.071 28.738 -0.526 0.000 1.506 131 Q HN 0.437 nan 8.270 nan 0.000 0.399 132 A N 0.675 123.430 122.820 -0.110 0.000 2.617 132 A HA 0.217 4.537 4.320 -0.000 0.000 0.232 132 A C 1.376 179.040 177.584 0.134 0.000 1.027 132 A CA 1.852 53.879 52.037 -0.017 0.000 0.806 132 A CB -1.087 17.905 19.000 -0.012 0.000 0.908 132 A HN 1.931 nan 8.150 nan 0.000 0.484 133 G N 0.512 109.340 108.800 0.047 0.000 2.249 133 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.273 133 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.273 133 G C 0.228 175.142 174.900 0.023 0.000 0.995 133 G CA 1.431 46.538 45.100 0.012 0.000 0.671 133 G HN 1.004 nan 8.290 nan 0.000 0.539 134 Y N 2.175 122.411 120.300 -0.107 0.000 2.573 134 Y HA 0.338 4.888 4.550 -0.000 0.000 0.346 134 Y C 1.380 177.221 175.900 -0.098 0.000 1.198 134 Y CA -0.259 57.779 58.100 -0.103 0.000 1.627 134 Y CB -0.092 38.296 38.460 -0.120 0.000 1.457 134 Y HN 0.180 nan 8.280 nan 0.000 0.483 135 K N 1.376 121.760 120.400 -0.027 0.000 2.580 135 K HA 0.176 4.496 4.320 -0.000 0.000 0.278 135 K C 0.645 177.203 176.600 -0.070 0.000 0.960 135 K CA 0.731 56.977 56.287 -0.067 0.000 0.988 135 K CB 0.274 32.714 32.500 -0.101 0.000 0.887 135 K HN 0.760 nan 8.250 nan 0.000 0.509 136 G N 1.068 109.760 108.800 -0.181 0.000 2.682 136 G HA2 0.416 4.375 3.960 -0.000 0.000 0.300 136 G HA3 0.416 4.375 3.960 -0.000 0.000 0.300 136 G C -1.570 172.976 174.900 -0.589 0.000 1.391 136 G CA -0.773 43.973 45.100 -0.590 0.000 0.990 136 G HN 0.545 nan 8.290 nan 0.000 0.501 137 R N 2.079 122.298 120.500 -0.469 0.000 2.437 137 R HA 0.621 4.961 4.340 -0.000 0.000 0.310 137 R C -1.463 174.727 176.300 -0.183 0.000 0.955 137 R CA -0.475 55.497 56.100 -0.213 0.000 0.851 137 R CB 1.965 32.250 30.300 -0.025 0.000 1.161 137 R HN 0.290 nan 8.270 nan 0.000 0.446 138 V N 4.351 124.237 119.914 -0.047 0.000 2.509 138 V HA 0.302 4.422 4.120 -0.000 0.000 0.284 138 V C 0.377 176.485 176.094 0.022 0.000 1.047 138 V CA -0.121 62.234 62.300 0.092 0.000 0.952 138 V CB 1.846 33.810 31.823 0.236 0.000 0.988 138 V HN 1.042 nan 8.190 nan 0.000 0.469 139 T N 1.574 116.125 114.554 -0.004 0.000 2.819 139 T HA 0.953 5.303 4.350 -0.000 0.000 0.271 139 T C 0.147 174.751 174.700 -0.161 0.000 0.986 139 T CA -0.281 61.738 62.100 -0.135 0.000 0.989 139 T CB 1.704 70.425 68.868 -0.245 0.000 1.396 139 T HN 1.494 nan 8.240 nan 0.000 0.597 140 G N -1.425 107.152 108.800 -0.372 0.000 2.340 140 G HA2 0.134 4.094 3.960 -0.000 0.000 0.527 140 G HA3 0.134 4.094 3.960 -0.000 0.000 0.527 140 G C -0.780 173.885 174.900 -0.392 0.000 1.381 140 G CA -0.647 44.223 45.100 -0.384 0.000 1.001 140 G HN 0.670 nan 8.290 nan 0.000 0.626 141 W N 0.557 121.863 121.300 0.009 0.000 2.993 141 W HA 0.335 4.995 4.660 -0.000 0.000 0.290 141 W C 1.662 178.192 176.519 0.018 0.000 1.203 141 W CA 0.248 57.593 57.345 0.000 0.000 1.582 141 W CB 0.036 29.494 29.460 -0.002 0.000 1.033 141 W HN 1.018 nan 8.180 nan 0.000 0.594 142 G N 1.862 110.803 108.800 0.235 0.000 3.077 142 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.259 142 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.259 142 G C 0.254 175.224 174.900 0.118 0.000 1.268 142 G CA -0.092 45.103 45.100 0.158 0.000 0.944 142 G HN -0.053 nan 8.290 nan 0.000 0.632 143 N N -0.250 118.505 118.700 0.092 0.000 2.423 143 N HA 0.018 4.758 4.740 -0.000 0.000 0.275 143 N C 1.560 177.106 175.510 0.060 0.000 1.283 143 N CA -0.278 52.813 53.050 0.069 0.000 0.932 143 N CB 0.847 39.371 38.487 0.061 0.000 1.185 143 N HN 0.283 nan 8.380 nan 0.000 0.483 144 L N 2.598 123.853 121.223 0.053 0.000 2.351 144 L HA -0.106 4.234 4.340 -0.000 0.000 0.220 144 L C 0.615 177.509 176.870 0.039 0.000 1.127 144 L CA 1.663 56.529 54.840 0.044 0.000 0.786 144 L CB -0.376 41.705 42.059 0.037 0.000 0.914 144 L HN 0.500 nan 8.230 nan 0.000 0.443 145 K N -2.210 118.213 120.400 0.039 0.000 2.548 145 K HA 0.278 4.598 4.320 -0.000 0.000 0.282 145 K C -0.715 175.907 176.600 0.036 0.000 1.006 145 K CA -0.899 55.408 56.287 0.035 0.000 0.892 145 K CB 1.358 33.875 32.500 0.028 0.000 1.499 145 K HN -0.230 nan 8.250 nan 0.000 0.433 146 E N 1.362 121.582 120.200 0.033 0.000 2.568 146 E HA 0.028 4.378 4.350 -0.000 0.000 0.262 146 E C -0.624 175.993 176.600 0.029 0.000 0.961 146 E CA 1.160 57.579 56.400 0.033 0.000 0.945 146 E CB -0.033 29.684 29.700 0.029 0.000 0.924 146 E HN 0.634 nan 8.360 nan 0.000 0.467 147 T N 2.325 116.897 114.554 0.030 0.000 2.288 147 T HA 0.215 4.565 4.350 -0.000 0.000 0.190 147 T C 0.413 175.126 174.700 0.021 0.000 1.069 147 T CA 1.943 64.059 62.100 0.026 0.000 1.315 147 T CB -1.092 67.789 68.868 0.022 0.000 1.007 147 T HN 0.894 nan 8.240 nan 0.000 0.447 148 W N -0.008 121.305 121.300 0.022 0.000 4.477 148 W HA 0.607 5.267 4.660 -0.000 0.000 0.314 148 W C 1.871 178.403 176.519 0.021 0.000 3.471 148 W CA 1.579 58.935 57.345 0.019 0.000 1.141 148 W CB -0.812 28.659 29.460 0.018 0.000 2.112 148 W HN 1.818 nan 8.180 nan 0.000 0.350 149 K N 0.577 120.989 120.400 0.020 0.000 2.852 149 K HA -0.023 4.297 4.320 -0.000 0.000 0.248 149 K C 1.915 178.532 176.600 0.027 0.000 0.967 149 K CA 3.183 59.484 56.287 0.023 0.000 0.724 149 K CB -2.300 30.212 32.500 0.020 0.000 1.223 149 K HN 2.601 nan 8.250 nan 0.000 0.480 150 G N -1.231 107.586 108.800 0.028 0.000 2.583 150 G HA2 0.333 4.293 3.960 -0.000 0.000 0.215 150 G HA3 0.333 4.293 3.960 -0.000 0.000 0.215 150 G C 0.470 175.395 174.900 0.042 0.000 1.481 150 G CA 0.740 45.859 45.100 0.032 0.000 0.948 150 G HN 0.711 nan 8.290 nan 0.000 0.511 151 Q N -0.142 119.685 119.800 0.045 0.000 2.456 151 Q HA 0.357 4.697 4.340 -0.000 0.000 0.284 151 Q C -2.934 173.101 176.000 0.060 0.000 1.061 151 Q CA -1.814 54.026 55.803 0.063 0.000 0.799 151 Q CB 2.792 31.573 28.738 0.072 0.000 1.445 151 Q HN 0.179 nan 8.270 nan 0.000 0.411 152 P HA 0.139 nan 4.420 nan 0.000 0.276 152 P C -0.021 177.322 177.300 0.072 0.000 1.244 152 P CA -0.181 62.958 63.100 0.065 0.000 0.801 152 P CB 0.845 32.586 31.700 0.069 0.000 1.006 153 S N -0.512 115.211 115.700 0.038 0.000 2.395 153 S HA 0.055 4.525 4.470 -0.000 0.000 0.225 153 S C 1.000 175.616 174.600 0.026 0.000 1.027 153 S CA 0.515 58.730 58.200 0.024 0.000 0.965 153 S CB -0.154 63.051 63.200 0.008 0.000 0.812 153 S HN 0.312 nan 8.310 nan 0.000 0.482 154 V N 1.401 121.308 119.914 -0.011 0.000 3.074 154 V HA 0.417 4.537 4.120 -0.000 0.000 0.314 154 V C -0.473 175.572 176.094 -0.082 0.000 1.117 154 V CA -1.239 60.989 62.300 -0.120 0.000 1.014 154 V CB 1.789 33.327 31.823 -0.475 0.000 1.057 154 V HN 0.263 nan 8.190 nan 0.000 0.438 155 L N 3.451 124.531 121.223 -0.237 0.000 2.698 155 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 155 L C 0.249 176.925 176.870 -0.323 0.000 1.154 155 L CA 0.576 55.119 54.840 -0.494 0.000 0.964 155 L CB -0.221 41.471 42.059 -0.613 0.000 1.272 155 L HN 0.599 nan 8.230 nan 0.000 0.483 156 Q N 3.853 123.504 119.800 -0.249 0.000 2.314 156 Q HA 0.314 4.654 4.340 -0.000 0.000 0.258 156 Q C -0.542 175.366 176.000 -0.154 0.000 0.954 156 Q CA -0.072 55.646 55.803 -0.142 0.000 0.890 156 Q CB 1.734 30.434 28.738 -0.063 0.000 1.210 156 Q HN 0.514 nan 8.270 nan 0.000 0.410 157 V N 3.086 122.937 119.914 -0.104 0.000 2.581 157 V HA 0.738 4.858 4.120 -0.000 0.000 0.303 157 V C -0.647 175.436 176.094 -0.020 0.000 1.041 157 V CA -0.567 61.683 62.300 -0.084 0.000 0.907 157 V CB 2.164 33.933 31.823 -0.090 0.000 0.994 157 V HN 0.587 nan 8.190 nan 0.000 0.442 158 V N 5.292 125.208 119.914 0.004 0.000 3.232 158 V HA 0.694 4.814 4.120 -0.000 0.000 0.303 158 V C -1.548 174.577 176.094 0.052 0.000 1.311 158 V CA -0.698 61.637 62.300 0.058 0.000 1.061 158 V CB 3.123 34.998 31.823 0.087 0.000 1.085 158 V HN 1.053 nan 8.190 nan 0.000 0.447 159 N N 2.506 121.259 118.700 0.088 0.000 2.287 159 N HA 0.859 5.599 4.740 -0.000 0.000 0.289 159 N C -1.713 173.767 175.510 -0.050 0.000 1.066 159 N CA -0.416 52.643 53.050 0.016 0.000 0.841 159 N CB 2.146 40.661 38.487 0.045 0.000 1.599 159 N HN 0.614 nan 8.380 nan 0.000 0.476 160 L N 1.024 122.158 121.223 -0.148 0.000 2.465 160 L HA 0.644 4.984 4.340 -0.000 0.000 0.257 160 L C -2.624 174.129 176.870 -0.195 0.000 0.988 160 L CA -1.831 52.831 54.840 -0.297 0.000 0.827 160 L CB 3.130 45.141 42.059 -0.079 0.000 1.397 160 L HN 0.369 nan 8.230 nan 0.000 0.410 161 P HA 0.218 nan 4.420 nan 0.000 0.286 161 P C -0.267 176.981 177.300 -0.087 0.000 1.321 161 P CA -0.372 62.630 63.100 -0.163 0.000 0.790 161 P CB 0.163 31.742 31.700 -0.203 0.000 0.897 162 I N 3.153 123.697 120.570 -0.043 0.000 3.160 162 I HA -0.097 4.073 4.170 -0.000 0.000 0.311 162 I C 1.108 177.125 176.117 -0.167 0.000 1.218 162 I CA 0.786 62.009 61.300 -0.128 0.000 1.440 162 I CB -0.195 37.690 38.000 -0.192 0.000 1.310 162 I HN 0.130 nan 8.210 nan 0.000 0.575 163 V N 3.787 123.555 119.914 -0.243 0.000 3.193 163 V HA 0.230 4.350 4.120 -0.000 0.000 0.320 163 V C -0.012 175.935 176.094 -0.246 0.000 1.112 163 V CA -0.765 61.343 62.300 -0.320 0.000 1.026 163 V CB 1.928 33.381 31.823 -0.616 0.000 1.128 163 V HN 0.656 nan 8.190 nan 0.000 0.452 164 E N 1.518 121.586 120.200 -0.220 0.000 2.180 164 E HA 0.252 4.602 4.350 -0.000 0.000 0.283 164 E C 1.041 177.570 176.600 -0.119 0.000 1.061 164 E CA -0.070 56.248 56.400 -0.137 0.000 0.861 164 E CB 0.493 30.140 29.700 -0.088 0.000 1.056 164 E HN 0.319 nan 8.360 nan 0.000 0.407 165 R N 4.355 124.803 120.500 -0.087 0.000 2.190 165 R HA -0.210 4.130 4.340 -0.000 0.000 0.255 165 R C -0.961 175.341 176.300 0.004 0.000 1.143 165 R CA 1.970 58.049 56.100 -0.035 0.000 0.965 165 R CB -1.628 28.665 30.300 -0.012 0.000 0.889 165 R HN 0.508 nan 8.270 nan 0.000 0.448 166 P HA -0.114 nan 4.420 nan 0.000 0.214 166 P C 1.800 179.119 177.300 0.032 0.000 1.163 166 P CA 0.982 64.093 63.100 0.019 0.000 0.883 166 P CB -0.250 31.454 31.700 0.007 0.000 0.788 167 V N -0.711 119.201 119.914 -0.004 0.000 2.379 167 V HA -0.223 3.896 4.120 -0.000 0.000 0.245 167 V C 2.622 178.721 176.094 0.008 0.000 1.044 167 V CA 1.764 64.063 62.300 -0.003 0.000 1.036 167 V CB -1.205 30.575 31.823 -0.073 0.000 0.664 167 V HN 0.173 nan 8.190 nan 0.000 0.453 168 c N -0.139 118.417 118.600 -0.074 0.000 2.393 168 c HA -0.214 4.356 4.570 -0.000 0.000 0.276 168 c C 2.543 176.815 174.090 0.304 0.000 1.215 168 c CA 1.765 58.078 56.329 -0.026 0.000 1.743 168 c CB -0.974 41.468 42.510 -0.115 0.000 2.044 168 c HN 0.510 nan 8.230 nan 0.000 0.464 169 K N -0.126 120.410 120.400 0.226 0.000 2.611 169 K HA -0.040 4.280 4.320 -0.000 0.000 0.193 169 K C 0.272 176.990 176.600 0.197 0.000 1.026 169 K CA 0.732 57.161 56.287 0.238 0.000 1.063 169 K CB -0.156 32.441 32.500 0.161 0.000 0.839 169 K HN 0.555 nan 8.250 nan 0.000 0.505 170 D N -1.180 119.348 120.400 0.213 0.000 2.651 170 D HA 0.004 4.644 4.640 -0.000 0.000 0.280 170 D C 0.271 176.697 176.300 0.209 0.000 1.496 170 D CA 0.185 54.288 54.000 0.173 0.000 0.792 170 D CB 1.000 41.874 40.800 0.122 0.000 1.144 170 D HN 0.171 nan 8.370 nan 0.000 0.470 171 S N -1.468 114.413 115.700 0.301 0.000 2.523 171 S HA 0.125 4.595 4.470 -0.000 0.000 0.217 171 S C 0.855 175.605 174.600 0.250 0.000 0.996 171 S CA 0.008 58.396 58.200 0.314 0.000 0.921 171 S CB 1.351 64.863 63.200 0.521 0.000 0.829 171 S HN 0.054 nan 8.310 nan 0.000 0.495 172 T N -0.106 114.595 114.554 0.244 0.000 2.718 172 T HA 0.709 5.058 4.350 -0.000 0.000 0.267 172 T C 0.457 175.221 174.700 0.107 0.000 0.957 172 T CA 0.345 62.545 62.100 0.167 0.000 1.025 172 T CB 1.706 70.656 68.868 0.137 0.000 1.355 172 T HN 0.336 nan 8.240 nan 0.000 0.572 173 R N -0.249 120.286 120.500 0.059 0.000 2.504 173 R HA 0.505 4.845 4.340 -0.000 0.000 0.341 173 R C 0.335 176.629 176.300 -0.010 0.000 0.905 173 R CA -0.114 56.003 56.100 0.028 0.000 1.133 173 R CB -0.818 29.492 30.300 0.018 0.000 1.704 173 R HN 0.660 nan 8.270 nan 0.000 0.503 174 I N 2.157 122.707 120.570 -0.034 0.000 2.396 174 I HA 0.358 4.527 4.170 -0.000 0.000 0.292 174 I C 0.113 176.210 176.117 -0.033 0.000 0.999 174 I CA -1.068 60.173 61.300 -0.099 0.000 1.310 174 I CB 1.724 39.554 38.000 -0.282 0.000 1.404 174 I HN 0.214 nan 8.210 nan 0.000 0.496 175 R N 6.593 127.072 120.500 -0.035 0.000 2.458 175 R HA 0.264 4.604 4.340 -0.000 0.000 0.303 175 R C -0.440 175.886 176.300 0.045 0.000 1.013 175 R CA 0.076 56.184 56.100 0.013 0.000 1.026 175 R CB -0.000 30.301 30.300 0.003 0.000 0.948 175 R HN 0.547 nan 8.270 nan 0.000 0.417 176 I N -0.757 119.881 120.570 0.113 0.000 2.412 176 I HA 0.421 4.591 4.170 -0.000 0.000 0.296 176 I C -0.292 175.939 176.117 0.189 0.000 0.987 176 I CA -0.794 60.631 61.300 0.209 0.000 1.180 176 I CB 2.163 40.359 38.000 0.326 0.000 1.340 176 I HN 0.228 nan 8.210 nan 0.000 0.455 177 T N 3.388 118.063 114.554 0.202 0.000 2.829 177 T HA 0.175 4.525 4.350 -0.000 0.000 0.282 177 T C 0.686 175.497 174.700 0.184 0.000 0.990 177 T CA -0.403 61.792 62.100 0.158 0.000 1.028 177 T CB 1.141 70.082 68.868 0.121 0.000 0.951 177 T HN 0.728 nan 8.240 nan 0.000 0.460 178 D N 1.970 122.458 120.400 0.146 0.000 2.404 178 D HA -0.131 4.509 4.640 -0.000 0.000 0.256 178 D C 0.677 177.091 176.300 0.190 0.000 1.189 178 D CA 0.263 54.357 54.000 0.157 0.000 0.965 178 D CB 0.143 41.000 40.800 0.095 0.000 0.901 178 D HN 0.319 nan 8.370 nan 0.000 0.517 179 N N -0.319 118.510 118.700 0.214 0.000 2.317 179 N HA 0.061 4.801 4.740 -0.000 0.000 0.199 179 N C -0.051 175.648 175.510 0.315 0.000 1.145 179 N CA 0.107 53.290 53.050 0.222 0.000 0.882 179 N CB 0.727 39.277 38.487 0.105 0.000 1.113 179 N HN 0.219 nan 8.380 nan 0.000 0.486 180 M N 0.888 120.655 119.600 0.278 0.000 2.436 180 M HA 0.401 4.881 4.480 -0.000 0.000 0.331 180 M C -0.987 175.433 176.300 0.200 0.000 1.135 180 M CA -1.102 54.323 55.300 0.209 0.000 0.987 180 M CB 1.941 34.709 32.600 0.279 0.000 1.687 180 M HN -0.096 nan 8.290 nan 0.000 0.445 181 F N 0.636 120.538 119.950 -0.080 0.000 2.577 181 F HA 0.865 5.392 4.527 -0.000 0.000 0.318 181 F C -0.662 174.848 175.800 -0.482 0.000 1.065 181 F CA -1.662 56.166 58.000 -0.286 0.000 0.929 181 F CB 0.794 39.553 39.000 -0.402 0.000 1.237 181 F HN 0.807 nan 8.300 nan 0.000 0.468 182 c N 2.009 120.323 118.600 -0.475 0.000 2.329 182 c HA 0.968 5.538 4.570 -0.000 0.000 0.329 182 c C 0.213 174.106 174.090 -0.328 0.000 1.275 182 c CA -0.213 55.681 56.329 -0.726 0.000 1.726 182 c CB -0.086 41.689 42.510 -1.225 0.000 2.291 182 c HN 1.256 nan 8.230 nan 0.000 0.514 183 A N 2.606 125.313 122.820 -0.188 0.000 2.269 183 A HA 0.794 5.113 4.320 -0.000 0.000 0.327 183 A C -0.779 176.856 177.584 0.085 0.000 1.112 183 A CA -0.647 51.332 52.037 -0.096 0.000 0.865 183 A CB 0.324 19.223 19.000 -0.169 0.000 1.227 183 A HN 0.883 nan 8.150 nan 0.000 0.498 184 Y N -0.025 120.379 120.300 0.173 0.000 2.457 184 Y HA 0.227 4.777 4.550 -0.000 0.000 0.341 184 Y C 1.227 177.256 175.900 0.215 0.000 1.240 184 Y CA 0.355 58.542 58.100 0.146 0.000 1.437 184 Y CB 0.651 39.166 38.460 0.092 0.000 1.328 184 Y HN 0.658 nan 8.280 nan 0.000 0.588 185 K N 0.383 121.004 120.400 0.369 0.000 2.374 185 K HA 0.068 4.388 4.320 -0.000 0.000 0.196 185 K C 0.082 176.799 176.600 0.195 0.000 1.023 185 K CA -0.346 56.145 56.287 0.340 0.000 1.103 185 K CB 0.192 32.874 32.500 0.303 0.000 0.848 185 K HN 0.393 nan 8.250 nan 0.000 0.528 186 K N 1.946 122.245 120.400 -0.167 0.000 2.239 186 K HA -0.239 4.081 4.320 -0.000 0.000 0.548 186 K C -0.589 175.850 176.600 -0.267 0.000 2.173 186 K CA 1.191 57.277 56.287 -0.335 0.000 1.637 186 K CB 0.208 32.271 32.500 -0.728 0.000 1.787 186 K HN 0.237 nan 8.250 nan 0.000 0.739 187 R N 0.249 120.605 120.500 -0.239 0.000 2.919 187 R HA 0.829 5.169 4.340 -0.000 0.000 0.260 187 R C -0.179 176.150 176.300 0.047 0.000 1.067 187 R CA -0.789 55.284 56.100 -0.044 0.000 1.003 187 R CB 1.982 32.276 30.300 -0.009 0.000 1.192 187 R HN 0.840 nan 8.270 nan 0.000 0.488 188 G N 0.938 109.834 108.800 0.159 0.000 2.238 188 G HA2 0.287 4.247 3.960 -0.000 0.000 0.276 188 G HA3 0.287 4.247 3.960 -0.000 0.000 0.276 188 G C -2.119 172.904 174.900 0.205 0.000 1.744 188 G CA -0.622 44.602 45.100 0.208 0.000 0.912 188 G HN 0.514 nan 8.290 nan 0.000 0.744 189 D N -0.056 120.438 120.400 0.156 0.000 2.706 189 D HA 0.675 5.315 4.640 -0.000 0.000 0.227 189 D C 0.006 176.382 176.300 0.126 0.000 1.233 189 D CA 0.466 54.556 54.000 0.149 0.000 0.768 189 D CB 2.045 42.916 40.800 0.119 0.000 1.490 189 D HN 0.964 nan 8.370 nan 0.000 0.458 190 A N 1.122 124.023 122.820 0.135 0.000 2.327 190 A HA 0.651 4.971 4.320 -0.000 0.000 0.283 190 A C 0.053 177.686 177.584 0.082 0.000 1.127 190 A CA -0.321 51.780 52.037 0.107 0.000 0.810 190 A CB 0.698 19.764 19.000 0.109 0.000 1.066 190 A HN 0.631 nan 8.150 nan 0.000 0.492 191 c N 0.493 119.140 118.600 0.079 0.000 3.277 191 c HA 0.596 5.166 4.570 -0.000 0.000 0.367 191 c C 0.410 174.547 174.090 0.077 0.000 1.949 191 c CA -0.449 55.924 56.329 0.074 0.000 1.428 191 c CB 0.971 43.521 42.510 0.068 0.000 2.409 191 c HN 1.056 nan 8.230 nan 0.000 0.460 192 E N 0.253 120.494 120.200 0.068 0.000 3.231 192 E HA 0.162 4.512 4.350 -0.000 0.000 0.271 192 E C 1.012 177.663 176.600 0.085 0.000 0.877 192 E CA 1.481 57.920 56.400 0.064 0.000 0.973 192 E CB -0.130 29.602 29.700 0.052 0.000 0.922 192 E HN 1.407 nan 8.360 nan 0.000 0.532 193 G N 4.167 113.018 108.800 0.085 0.000 2.225 193 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.267 193 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.267 193 G C 0.456 175.450 174.900 0.157 0.000 1.024 193 G CA 0.497 45.667 45.100 0.117 0.000 0.784 193 G HN 0.724 nan 8.290 nan 0.000 0.507 194 D N 0.143 120.625 120.400 0.137 0.000 2.240 194 D HA 0.143 4.782 4.640 -0.000 0.000 0.206 194 D C 1.818 178.208 176.300 0.150 0.000 0.963 194 D CA 0.823 54.907 54.000 0.140 0.000 0.863 194 D CB -0.056 40.807 40.800 0.104 0.000 0.973 194 D HN 0.412 nan 8.370 nan 0.000 0.501 195 S N -0.684 115.109 115.700 0.155 0.000 2.516 195 S HA 0.179 4.649 4.470 -0.000 0.000 0.285 195 S C 1.559 176.273 174.600 0.191 0.000 1.312 195 S CA 0.998 59.315 58.200 0.195 0.000 1.026 195 S CB 0.153 63.563 63.200 0.349 0.000 0.801 195 S HN 0.496 nan 8.310 nan 0.000 0.504 196 G N 0.808 109.697 108.800 0.148 0.000 2.196 196 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.268 196 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.268 196 G C 0.407 175.405 174.900 0.163 0.000 0.975 196 G CA 0.325 45.503 45.100 0.130 0.000 0.648 196 G HN 1.187 nan 8.290 nan 0.000 0.538 197 G N 0.115 109.016 108.800 0.168 0.000 2.572 197 G HA2 0.621 4.581 3.960 -0.000 0.000 0.261 197 G HA3 0.621 4.581 3.960 -0.000 0.000 0.261 197 G C -1.976 173.059 174.900 0.226 0.000 1.197 197 G CA -0.575 44.636 45.100 0.184 0.000 0.870 197 G HN 0.264 nan 8.290 nan 0.000 0.548 198 P HA 0.279 nan 4.420 nan 0.000 0.276 198 P C -1.059 176.468 177.300 0.378 0.000 1.244 198 P CA -0.477 62.812 63.100 0.316 0.000 0.801 198 P CB 1.032 32.944 31.700 0.353 0.000 1.006 199 F N 2.124 122.221 119.950 0.244 0.000 2.622 199 F HA 0.270 4.796 4.527 -0.000 0.000 0.338 199 F C -0.539 175.386 175.800 0.208 0.000 1.334 199 F CA -0.743 57.380 58.000 0.206 0.000 1.179 199 F CB 0.358 39.456 39.000 0.162 0.000 1.471 199 F HN 0.026 nan 8.300 nan 0.000 0.576 200 V N 1.303 121.303 119.914 0.145 0.000 2.481 200 V HA 0.618 4.738 4.120 -0.000 0.000 0.286 200 V C -0.174 176.067 176.094 0.244 0.000 1.042 200 V CA -0.583 61.840 62.300 0.205 0.000 0.928 200 V CB 1.650 33.581 31.823 0.179 0.000 0.986 200 V HN 0.597 nan 8.190 nan 0.000 0.462 201 M N 3.399 123.168 119.600 0.282 0.000 2.654 201 M HA 0.586 5.066 4.480 -0.000 0.000 0.310 201 M C -0.336 176.011 176.300 0.079 0.000 1.211 201 M CA -0.840 54.564 55.300 0.173 0.000 0.947 201 M CB 2.014 34.629 32.600 0.024 0.000 1.647 201 M HN 0.782 nan 8.290 nan 0.000 0.481 202 K N 0.673 120.881 120.400 -0.320 0.000 2.263 202 K HA 0.366 4.686 4.320 -0.000 0.000 0.272 202 K C -0.404 175.999 176.600 -0.329 0.000 1.033 202 K CA -0.142 55.713 56.287 -0.720 0.000 0.884 202 K CB 1.313 33.276 32.500 -0.894 0.000 1.107 202 K HN 0.612 nan 8.250 nan 0.000 0.460 203 S N 3.498 119.079 115.700 -0.198 0.000 2.380 203 S HA -0.023 4.447 4.470 -0.000 0.000 0.168 203 S C 0.323 174.829 174.600 -0.157 0.000 1.296 203 S CA 0.603 58.701 58.200 -0.170 0.000 2.072 203 S CB -0.357 62.716 63.200 -0.212 0.000 0.456 203 S HN 0.962 nan 8.310 nan 0.000 0.388 204 N N 1.536 120.229 118.700 -0.012 0.000 2.139 204 N HA -0.409 4.331 4.740 -0.000 0.000 0.233 204 N C 0.236 175.740 175.510 -0.010 0.000 1.321 204 N CA 1.397 54.453 53.050 0.010 0.000 0.801 204 N CB -1.782 36.739 38.487 0.057 0.000 1.254 204 N HN 0.812 nan 8.380 nan 0.000 0.625 205 N N -3.262 115.407 118.700 -0.052 0.000 2.765 205 N HA -0.326 4.414 4.740 -0.000 0.000 0.248 205 N C -0.463 174.951 175.510 -0.159 0.000 1.063 205 N CA 1.531 54.504 53.050 -0.128 0.000 0.862 205 N CB -0.907 37.510 38.487 -0.116 0.000 1.145 205 N HN 0.308 nan 8.380 nan 0.000 0.581 206 R N -0.361 120.118 120.500 -0.035 0.000 2.784 206 R HA 0.237 4.577 4.340 -0.000 0.000 0.266 206 R C -0.313 175.986 176.300 -0.002 0.000 1.044 206 R CA -0.216 55.879 56.100 -0.009 0.000 1.151 206 R CB -0.003 30.286 30.300 -0.018 0.000 1.037 206 R HN 0.394 nan 8.270 nan 0.000 0.478 207 W N 2.336 123.576 121.300 -0.100 0.000 2.361 207 W HA 0.283 4.943 4.660 -0.000 0.000 0.309 207 W C -0.551 175.775 176.519 -0.320 0.000 1.122 207 W CA -0.300 56.958 57.345 -0.145 0.000 1.208 207 W CB 0.814 30.187 29.460 -0.145 0.000 1.246 207 W HN 0.371 nan 8.180 nan 0.000 0.490 208 Y N 2.168 122.505 120.300 0.061 0.000 2.346 208 Y HA 0.142 4.692 4.550 -0.000 0.000 0.332 208 Y C 0.124 176.033 175.900 0.015 0.000 0.985 208 Y CA -1.177 56.909 58.100 -0.024 0.000 1.112 208 Y CB 1.806 40.257 38.460 -0.016 0.000 1.170 208 Y HN 0.283 nan 8.280 nan 0.000 0.447 209 Q N 4.456 124.315 119.800 0.097 0.000 2.381 209 Q HA 0.119 4.458 4.340 -0.000 0.000 0.243 209 Q C 0.422 176.584 176.000 0.270 0.000 1.154 209 Q CA -0.200 55.696 55.803 0.154 0.000 0.899 209 Q CB 0.529 29.305 28.738 0.063 0.000 1.396 209 Q HN 0.780 nan 8.270 nan 0.000 0.485 210 M N 1.675 121.487 119.600 0.352 0.000 2.394 210 M HA 0.125 4.605 4.480 -0.000 0.000 0.264 210 M C 0.839 177.437 176.300 0.497 0.000 1.073 210 M CA 0.670 56.190 55.300 0.365 0.000 1.111 210 M CB -0.300 32.491 32.600 0.318 0.000 1.401 210 M HN 0.565 nan 8.290 nan 0.000 0.448 211 G N -0.431 108.691 108.800 0.536 0.000 2.788 211 G HA2 0.696 4.656 3.960 -0.000 0.000 0.293 211 G HA3 0.696 4.656 3.960 -0.000 0.000 0.293 211 G C -1.475 173.622 174.900 0.328 0.000 1.392 211 G CA -0.568 44.769 45.100 0.395 0.000 0.810 211 G HN 0.144 nan 8.290 nan 0.000 0.508 212 I N 1.112 121.820 120.570 0.230 0.000 2.503 212 I HA 0.207 4.377 4.170 -0.000 0.000 0.282 212 I C -0.098 176.056 176.117 0.062 0.000 1.059 212 I CA -0.726 60.668 61.300 0.157 0.000 1.081 212 I CB 2.087 40.144 38.000 0.094 0.000 1.210 212 I HN 0.281 nan 8.210 nan 0.000 0.450 213 V N 4.406 124.353 119.914 0.055 0.000 2.583 213 V HA -0.056 4.064 4.120 -0.000 0.000 0.302 213 V C 0.994 176.965 176.094 -0.206 0.000 1.033 213 V CA 0.723 62.886 62.300 -0.228 0.000 1.194 213 V CB 0.581 32.336 31.823 -0.114 0.000 0.879 213 V HN 0.928 nan 8.190 nan 0.000 0.482 214 S N 5.115 120.613 115.700 -0.338 0.000 2.942 214 S HA 0.302 4.772 4.470 -0.000 0.000 0.220 214 S C 0.370 175.142 174.600 0.287 0.000 0.945 214 S CA 0.270 58.447 58.200 -0.038 0.000 0.851 214 S CB 0.466 63.693 63.200 0.046 0.000 0.820 214 S HN 0.924 nan 8.310 nan 0.000 0.624 215 W N -0.182 121.104 121.300 -0.023 0.000 3.305 215 W HA 0.686 5.346 4.660 -0.000 0.000 0.398 215 W C -0.094 176.453 176.519 0.046 0.000 1.077 215 W CA -0.492 56.879 57.345 0.044 0.000 1.137 215 W CB 0.244 29.740 29.460 0.060 0.000 1.501 215 W HN 0.629 nan 8.180 nan 0.000 0.612 216 G N -0.018 109.126 108.800 0.573 0.000 2.322 216 G HA2 0.412 4.372 3.960 -0.000 0.000 0.295 216 G HA3 0.412 4.372 3.960 -0.000 0.000 0.295 216 G C -2.087 173.029 174.900 0.360 0.000 1.369 216 G CA -0.875 44.451 45.100 0.378 0.000 0.821 216 G HN 0.498 nan 8.290 nan 0.000 0.536 220 c N 0.637 119.270 118.600 0.053 0.000 3.279 220 c HA 0.694 5.264 4.570 -0.000 0.000 0.339 220 c C -0.438 173.680 174.090 0.046 0.000 2.281 220 c CA -0.332 56.030 56.329 0.056 0.000 1.256 220 c CB -0.331 42.213 42.510 0.056 0.000 2.227 220 c HN 0.815 nan 8.230 nan 0.000 0.586 221 R N 1.367 121.860 120.500 -0.012 0.000 4.887 221 R HA 0.062 4.401 4.340 -0.000 0.000 0.269 221 R C -1.833 174.436 176.300 -0.051 0.000 0.993 221 R CA -0.059 56.030 56.100 -0.019 0.000 1.421 221 R CB 0.036 30.332 30.300 -0.008 0.000 1.236 221 R HN 0.365 nan 8.270 nan 0.000 0.603 222 D N 2.434 122.818 120.400 -0.027 0.000 3.030 222 D HA 0.211 4.850 4.640 -0.000 0.000 0.281 222 D C 1.263 177.535 176.300 -0.047 0.000 1.522 222 D CA 2.368 56.353 54.000 -0.025 0.000 1.219 222 D CB -0.096 40.705 40.800 0.001 0.000 1.176 222 D HN 0.775 nan 8.370 nan 0.000 0.603 223 G N 0.949 109.671 108.800 -0.130 0.000 3.732 223 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.220 223 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.220 223 G C 0.203 174.943 174.900 -0.266 0.000 0.903 223 G CA -0.294 44.733 45.100 -0.122 0.000 0.896 223 G HN 0.497 nan 8.290 nan 0.000 0.685 224 K N -0.448 119.576 120.400 -0.626 0.000 2.578 224 K HA 0.652 4.972 4.320 -0.000 0.000 0.287 224 K C -1.718 174.177 176.600 -1.174 0.000 1.010 224 K CA -0.851 54.953 56.287 -0.806 0.000 0.889 224 K CB 1.505 33.951 32.500 -0.090 0.000 1.514 224 K HN 0.057 nan 8.250 nan 0.000 0.424 225 Y N -0.916 119.455 120.300 0.119 0.000 2.570 225 Y HA 0.485 5.034 4.550 -0.000 0.000 0.345 225 Y C 0.894 176.821 175.900 0.045 0.000 1.014 225 Y CA -0.694 57.431 58.100 0.042 0.000 1.063 225 Y CB 1.189 39.607 38.460 -0.070 0.000 1.272 225 Y HN 0.760 nan 8.280 nan 0.000 0.477 226 G N 0.466 109.356 108.800 0.150 0.000 2.379 226 G HA2 0.285 4.245 3.960 -0.000 0.000 0.287 226 G HA3 0.285 4.245 3.960 -0.000 0.000 0.287 226 G C -1.527 173.292 174.900 -0.135 0.000 1.422 226 G CA 0.097 45.212 45.100 0.025 0.000 1.081 226 G HN 0.377 nan 8.290 nan 0.000 0.569 227 F N -2.146 117.386 119.950 -0.696 0.000 2.615 227 F HA 0.525 5.052 4.527 -0.000 0.000 0.312 227 F C -1.039 174.274 175.800 -0.813 0.000 1.119 227 F CA -0.646 56.843 58.000 -0.851 0.000 0.979 227 F CB 1.993 39.991 39.000 -1.671 0.000 1.266 227 F HN 0.315 nan 8.300 nan 0.000 0.444 228 Y N -0.645 119.204 120.300 -0.751 0.000 2.665 228 Y HA 0.678 5.228 4.550 -0.000 0.000 0.336 228 Y C -0.079 175.445 175.900 -0.627 0.000 1.085 228 Y CA -1.846 55.767 58.100 -0.812 0.000 1.096 228 Y CB 1.259 38.917 38.460 -1.336 0.000 1.301 228 Y HN 0.405 nan 8.280 nan 0.000 0.493 229 T N -0.096 114.315 114.554 -0.238 0.000 2.767 229 T HA 0.136 4.486 4.350 -0.000 0.000 0.284 229 T C -0.374 174.411 174.700 0.143 0.000 0.973 229 T CA -0.631 61.451 62.100 -0.030 0.000 0.996 229 T CB 0.404 69.272 68.868 0.001 0.000 0.927 229 T HN 0.488 nan 8.240 nan 0.000 0.456 230 H N 3.437 122.621 119.070 0.189 0.000 3.681 230 H HA 0.054 4.610 4.556 -0.000 0.000 0.242 230 H C 1.108 176.582 175.328 0.242 0.000 1.428 230 H CA -0.316 55.917 56.048 0.308 0.000 1.560 230 H CB -0.308 29.594 29.762 0.233 0.000 1.762 230 H HN 0.450 nan 8.280 nan 0.000 0.592 231 V N 4.483 124.622 119.914 0.375 0.000 3.061 231 V HA -0.280 3.840 4.120 -0.000 0.000 0.269 231 V C 1.776 178.059 176.094 0.314 0.000 1.154 231 V CA 1.592 64.067 62.300 0.293 0.000 1.168 231 V CB -0.975 31.016 31.823 0.281 0.000 0.758 231 V HN 0.496 nan 8.190 nan 0.000 0.530 232 F N 0.153 120.253 119.950 0.250 0.000 2.287 232 F HA 0.121 4.648 4.527 -0.000 0.000 0.276 232 F C 2.508 178.347 175.800 0.065 0.000 1.047 232 F CA 0.663 58.769 58.000 0.178 0.000 1.194 232 F CB -0.236 38.897 39.000 0.221 0.000 1.118 232 F HN -0.187 nan 8.300 nan 0.000 0.556 233 R N 0.824 121.411 120.500 0.144 0.000 2.227 233 R HA -0.256 4.084 4.340 -0.000 0.000 0.259 233 R C 1.800 178.046 176.300 -0.090 0.000 1.139 233 R CA 2.285 58.328 56.100 -0.096 0.000 0.969 233 R CB -1.650 28.510 30.300 -0.232 0.000 0.903 233 R HN 0.393 nan 8.270 nan 0.000 0.452 234 L N 0.923 122.113 121.223 -0.054 0.000 2.627 234 L HA 0.091 4.430 4.340 -0.000 0.000 0.233 234 L C 2.265 179.127 176.870 -0.013 0.000 1.144 234 L CA 0.165 54.963 54.840 -0.069 0.000 0.892 234 L CB -0.299 41.667 42.059 -0.155 0.000 1.039 234 L HN 0.163 nan 8.230 nan 0.000 0.442 235 K N 1.454 121.768 120.400 -0.143 0.000 2.209 235 K HA -0.162 4.157 4.320 -0.000 0.000 0.204 235 K C 1.747 178.258 176.600 -0.148 0.000 1.048 235 K CA 1.015 57.172 56.287 -0.215 0.000 0.940 235 K CB 0.195 32.328 32.500 -0.612 0.000 0.729 235 K HN 0.349 nan 8.250 nan 0.000 0.451 236 K N -0.032 120.290 120.400 -0.130 0.000 2.015 236 K HA -0.249 4.071 4.320 -0.000 0.000 0.220 236 K C 1.916 178.532 176.600 0.027 0.000 1.055 236 K CA 2.201 58.459 56.287 -0.049 0.000 0.951 236 K CB -0.718 31.790 32.500 0.012 0.000 0.725 236 K HN 0.270 nan 8.250 nan 0.000 0.449 237 W N 2.066 123.345 121.300 -0.034 0.000 2.309 237 W HA -0.199 4.461 4.660 -0.000 0.000 0.326 237 W C 1.939 178.464 176.519 0.011 0.000 1.222 237 W CA 1.800 59.171 57.345 0.043 0.000 1.237 237 W CB -0.568 28.980 29.460 0.147 0.000 1.180 237 W HN -0.018 nan 8.180 nan 0.000 0.456 238 I N 0.441 121.193 120.570 0.304 0.000 2.210 238 I HA -0.492 3.678 4.170 -0.000 0.000 0.249 238 I C 2.393 178.344 176.117 -0.276 0.000 1.047 238 I CA 2.235 63.579 61.300 0.073 0.000 1.323 238 I CB -1.137 36.944 38.000 0.135 0.000 1.017 238 I HN 0.308 nan 8.210 nan 0.000 0.427 239 Q N 1.479 121.143 119.800 -0.227 0.000 1.941 239 Q HA -0.245 4.095 4.340 -0.000 0.000 0.201 239 Q C 2.235 178.018 176.000 -0.363 0.000 0.982 239 Q CA 2.125 57.769 55.803 -0.265 0.000 0.839 239 Q CB -0.256 28.375 28.738 -0.178 0.000 0.904 239 Q HN 0.291 nan 8.270 nan 0.000 0.427 240 K N -0.781 119.420 120.400 -0.331 0.000 2.127 240 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 240 K C 1.768 178.086 176.600 -0.470 0.000 1.050 240 K CA 1.830 57.912 56.287 -0.343 0.000 0.929 240 K CB -0.402 31.945 32.500 -0.255 0.000 0.715 240 K HN 0.295 nan 8.250 nan 0.000 0.457 241 V N 0.299 119.820 119.914 -0.655 0.000 3.650 241 V HA 0.082 4.201 4.120 -0.000 0.000 0.271 241 V C 1.482 177.259 176.094 -0.528 0.000 1.281 241 V CA 0.411 62.346 62.300 -0.609 0.000 1.120 241 V CB -0.020 31.347 31.823 -0.761 0.000 0.856 241 V HN 0.298 nan 8.190 nan 0.000 0.443 242 I N 1.301 121.425 120.570 -0.743 0.000 2.852 242 I HA 0.010 4.180 4.170 -0.000 0.000 0.264 242 I C 1.444 177.159 176.117 -0.670 0.000 1.179 242 I CA 1.234 61.824 61.300 -1.182 0.000 1.480 242 I CB -0.116 37.071 38.000 -1.355 0.000 1.111 242 I HN 0.487 nan 8.210 nan 0.000 0.441 243 D N -0.301 119.798 120.400 -0.501 0.000 2.395 243 D HA -0.071 4.569 4.640 -0.000 0.000 0.226 243 D C 1.347 177.422 176.300 -0.374 0.000 1.146 243 D CA 0.097 53.885 54.000 -0.353 0.000 0.830 243 D CB 0.161 40.791 40.800 -0.284 0.000 0.958 243 D HN 0.321 nan 8.370 nan 0.000 0.501 244 Q N -0.970 118.507 119.800 -0.538 0.000 2.342 244 Q HA 0.191 4.531 4.340 -0.000 0.000 0.261 244 Q C -0.145 175.324 176.000 -0.886 0.000 0.841 244 Q CA 0.173 55.476 55.803 -0.833 0.000 0.969 244 Q CB 0.522 28.522 28.738 -1.229 0.000 1.136 244 Q HN 0.253 nan 8.270 nan 0.000 0.528 245 F N -1.459 118.516 119.950 0.042 0.000 2.880 245 F HA 0.521 5.047 4.527 -0.000 0.000 0.328 245 F C 0.563 176.585 175.800 0.369 0.000 1.146 245 F CA -0.023 58.103 58.000 0.211 0.000 1.135 245 F CB 1.364 40.559 39.000 0.325 0.000 1.151 245 F HN 0.085 nan 8.300 nan 0.000 0.523 246 G N -0.028 109.003 108.800 0.387 0.000 2.795 246 G HA2 0.565 4.525 3.960 -0.000 0.000 0.127 246 G HA3 0.565 4.525 3.960 -0.000 0.000 0.127 246 G C -1.315 173.664 174.900 0.131 0.000 1.203 246 G CA 0.310 45.712 45.100 0.502 0.000 1.145 246 G HN 0.175 nan 8.290 nan 0.000 0.580 247 E N 0.000 120.230 120.200 0.051 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 247 E CB 0.000 29.751 29.700 0.085 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440