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 3kew_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTKLYYEDQY IKEFKGEIIE VKEIDGKFHV LLDQTAFFPG GGGQMGDLGL DATA SEQUENCE IDGIKVLDVY EEEGKVYHVL EKEPKKLKNL QCELDWERRF DGMQQHLGQH DATA SEQUENCE LLSGCFYDLF GANTCGFHLG KEISTVDIVG FLDEKTIREA EKEANRLIFE DATA SEQUENCE NLEVKSYAPS KKELKKVKTR RALPKTDEEI RIVEIVGLDL NACCGVHPRN DATA SEQUENCE TRDLQVIKIR RWEKHKNATR IEYVAGNRAV 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.861 176.870 -0.016 0.000 1.165 1 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 1 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 2 T N 0.650 115.191 114.554 -0.022 0.000 2.817 2 T HA 0.471 4.827 4.350 0.010 0.000 0.293 2 T C -0.360 174.271 174.700 -0.115 0.000 0.964 2 T CA -0.426 61.641 62.100 -0.055 0.000 1.085 2 T CB 0.448 69.290 68.868 -0.044 0.000 0.921 2 T HN 0.454 nan 8.240 nan 0.000 0.502 3 K N 4.259 124.536 120.400 -0.204 0.000 2.419 3 K HA 0.325 4.651 4.320 0.010 0.000 0.244 3 K C 0.795 177.043 176.600 -0.585 0.000 1.045 3 K CA -0.346 55.639 56.287 -0.503 0.000 1.004 3 K CB 0.996 33.112 32.500 -0.640 0.000 1.376 3 K HN 0.482 nan 8.250 nan 0.000 0.460 4 L N 1.593 122.538 121.223 -0.462 0.000 2.141 4 L HA -0.209 4.137 4.340 0.010 0.000 0.209 4 L C 2.061 178.782 176.870 -0.249 0.000 1.094 4 L CA 1.429 56.084 54.840 -0.308 0.000 0.763 4 L CB -0.536 41.329 42.059 -0.323 0.000 0.908 4 L HN 0.675 nan 8.230 nan 0.000 0.437 5 Y N -2.625 117.576 120.300 -0.165 0.000 2.315 5 Y HA -0.260 4.297 4.550 0.010 0.000 0.288 5 Y C 1.901 177.719 175.900 -0.137 0.000 1.154 5 Y CA 1.017 58.999 58.100 -0.197 0.000 1.229 5 Y CB -1.214 37.087 38.460 -0.265 0.000 0.980 5 Y HN 0.094 nan 8.280 nan 0.000 0.540 6 Y N 0.329 120.543 120.300 -0.144 0.000 2.466 6 Y HA 0.068 4.624 4.550 0.010 0.000 0.272 6 Y C 1.657 177.522 175.900 -0.057 0.000 1.169 6 Y CA -0.355 57.714 58.100 -0.051 0.000 1.285 6 Y CB 0.361 38.785 38.460 -0.060 0.000 1.078 6 Y HN 0.163 nan 8.280 nan 0.000 0.523 7 E N -0.148 120.082 120.200 0.051 0.000 2.132 7 E HA -0.011 4.345 4.350 0.010 0.000 0.193 7 E C -0.181 176.444 176.600 0.041 0.000 0.951 7 E CA 0.763 57.181 56.400 0.030 0.000 0.843 7 E CB 0.323 30.012 29.700 -0.018 0.000 0.807 7 E HN 0.123 nan 8.360 nan 0.000 0.467 8 D N 0.773 121.189 120.400 0.028 0.000 2.479 8 D HA 0.021 4.668 4.640 0.010 0.000 0.246 8 D C 0.585 176.913 176.300 0.047 0.000 1.336 8 D CA -0.107 53.928 54.000 0.059 0.000 0.967 8 D CB 0.874 41.705 40.800 0.050 0.000 1.275 8 D HN -0.174 nan 8.370 nan 0.000 0.577 9 Q N 2.476 122.293 119.800 0.029 0.000 2.488 9 Q HA -0.109 4.237 4.340 0.010 0.000 0.211 9 Q C 0.237 176.201 176.000 -0.059 0.000 0.967 9 Q CA 0.877 56.644 55.803 -0.060 0.000 0.926 9 Q CB -0.170 28.466 28.738 -0.170 0.000 0.992 9 Q HN 0.624 nan 8.270 nan 0.000 0.506 10 Y N 0.614 120.980 120.300 0.110 0.000 2.457 10 Y HA 0.324 4.880 4.550 0.010 0.000 0.263 10 Y C 0.826 176.572 175.900 -0.256 0.000 1.164 10 Y CA -0.606 57.481 58.100 -0.022 0.000 1.274 10 Y CB 0.588 39.012 38.460 -0.060 0.000 1.097 10 Y HN -0.032 nan 8.280 nan 0.000 0.523 11 I N 2.840 123.401 120.570 -0.015 0.000 2.581 11 I HA -0.081 4.095 4.170 0.010 0.000 0.285 11 I C 1.126 177.184 176.117 -0.099 0.000 1.129 11 I CA 0.685 61.943 61.300 -0.071 0.000 1.397 11 I CB 0.733 38.706 38.000 -0.045 0.000 1.399 11 I HN 0.299 nan 8.210 nan 0.000 0.537 12 K N 4.711 125.001 120.400 -0.182 0.000 2.391 12 K HA 0.337 4.663 4.320 0.010 0.000 0.197 12 K C -0.018 176.600 176.600 0.030 0.000 1.087 12 K CA -0.169 56.050 56.287 -0.114 0.000 1.012 12 K CB 0.654 32.908 32.500 -0.409 0.000 0.925 12 K HN 0.508 nan 8.250 nan 0.000 0.547 13 E N 0.764 120.998 120.200 0.056 0.000 2.293 13 E HA 0.486 4.842 4.350 0.010 0.000 0.270 13 E C -1.339 175.400 176.600 0.231 0.000 0.879 13 E CA -1.091 55.371 56.400 0.104 0.000 0.756 13 E CB 1.896 31.597 29.700 0.002 0.000 1.208 13 E HN 0.200 nan 8.360 nan 0.000 0.428 14 F N -1.024 118.915 119.950 -0.019 0.000 2.741 14 F HA 0.678 5.211 4.527 0.010 0.000 0.313 14 F C -1.497 174.311 175.800 0.013 0.000 1.153 14 F CA -1.389 56.608 58.000 -0.005 0.000 0.931 14 F CB 1.034 40.035 39.000 0.002 0.000 1.335 14 F HN 0.004 nan 8.300 nan 0.000 0.460 15 K N 0.906 121.349 120.400 0.072 0.000 2.185 15 K HA 0.774 5.100 4.320 0.010 0.000 0.269 15 K C -0.290 176.346 176.600 0.059 0.000 0.987 15 K CA -0.381 55.889 56.287 -0.028 0.000 0.865 15 K CB 1.624 34.135 32.500 0.019 0.000 1.090 15 K HN 1.038 nan 8.250 nan 0.000 0.450 16 G N 1.055 109.825 108.800 -0.050 0.000 2.660 16 G HA2 0.487 4.453 3.960 0.010 0.000 0.294 16 G HA3 0.487 4.453 3.960 0.010 0.000 0.294 16 G C -1.521 173.374 174.900 -0.008 0.000 1.369 16 G CA -0.470 44.652 45.100 0.036 0.000 0.912 16 G HN 0.469 nan 8.290 nan 0.000 0.479 17 E N 1.034 121.243 120.200 0.015 0.000 2.224 17 E HA 0.384 4.740 4.350 0.010 0.000 0.265 17 E C -0.470 176.125 176.600 -0.008 0.000 0.878 17 E CA -0.706 55.692 56.400 -0.004 0.000 0.759 17 E CB 1.644 31.348 29.700 0.007 0.000 1.164 17 E HN 0.371 nan 8.360 nan 0.000 0.414 18 I N 5.760 126.316 120.570 -0.022 0.000 2.505 18 I HA -0.039 4.137 4.170 0.010 0.000 0.287 18 I C 0.884 177.005 176.117 0.005 0.000 1.104 18 I CA 0.114 61.404 61.300 -0.016 0.000 1.387 18 I CB 0.490 38.477 38.000 -0.021 0.000 1.404 18 I HN 0.713 nan 8.210 nan 0.000 0.528 19 I N 4.961 125.540 120.570 0.015 0.000 3.265 19 I HA 0.118 4.294 4.170 0.010 0.000 0.282 19 I C 0.816 176.959 176.117 0.043 0.000 1.207 19 I CA 0.879 62.193 61.300 0.024 0.000 1.449 19 I CB 0.116 38.126 38.000 0.016 0.000 1.121 19 I HN 0.582 nan 8.210 nan 0.000 0.442 20 E N -0.328 119.910 120.200 0.063 0.000 2.352 20 E HA 0.502 4.859 4.350 0.010 0.000 0.280 20 E C -1.739 174.937 176.600 0.127 0.000 0.930 20 E CA -0.470 55.989 56.400 0.098 0.000 0.765 20 E CB 2.284 32.062 29.700 0.130 0.000 1.219 20 E HN -0.240 nan 8.360 nan 0.000 0.434 21 V N 3.832 123.827 119.914 0.134 0.000 2.483 21 V HA 0.451 4.577 4.120 0.010 0.000 0.297 21 V C -0.703 175.499 176.094 0.180 0.000 1.027 21 V CA -0.793 61.614 62.300 0.179 0.000 0.855 21 V CB 1.721 33.644 31.823 0.166 0.000 0.995 21 V HN 0.552 nan 8.190 nan 0.000 0.424 22 K N 3.267 123.784 120.400 0.195 0.000 2.413 22 K HA 0.427 4.753 4.320 0.010 0.000 0.257 22 K C -0.546 176.075 176.600 0.035 0.000 0.946 22 K CA -0.578 55.767 56.287 0.096 0.000 0.823 22 K CB 2.689 35.207 32.500 0.030 0.000 1.109 22 K HN 0.744 nan 8.250 nan 0.000 0.427 23 E N 4.628 124.801 120.200 -0.045 0.000 2.180 23 E HA 0.158 4.514 4.350 0.010 0.000 0.283 23 E C -0.947 175.480 176.600 -0.288 0.000 1.061 23 E CA -0.263 55.948 56.400 -0.315 0.000 0.861 23 E CB 0.449 29.933 29.700 -0.360 0.000 1.056 23 E HN 0.441 nan 8.360 nan 0.000 0.407 24 I N 5.533 125.900 120.570 -0.338 0.000 2.420 24 I HA 0.061 4.237 4.170 0.010 0.000 0.282 24 I C -0.623 175.363 176.117 -0.219 0.000 1.019 24 I CA -0.844 60.273 61.300 -0.305 0.000 1.130 24 I CB 1.308 39.009 38.000 -0.499 0.000 1.262 24 I HN 0.615 nan 8.210 nan 0.000 0.454 25 D N 5.175 125.468 120.400 -0.177 0.000 3.306 25 D HA -0.255 4.392 4.640 0.010 0.000 0.194 25 D C 0.960 177.185 176.300 -0.126 0.000 1.231 25 D CA 1.098 55.019 54.000 -0.131 0.000 0.840 25 D CB -0.818 39.931 40.800 -0.086 0.000 0.851 25 D HN 1.069 nan 8.370 nan 0.000 0.406 26 G N 1.530 110.224 108.800 -0.176 0.000 2.284 26 G HA2 -0.335 3.631 3.960 0.010 0.000 0.247 26 G HA3 -0.335 3.631 3.960 0.010 0.000 0.247 26 G C 0.242 175.039 174.900 -0.172 0.000 1.012 26 G CA 0.680 45.702 45.100 -0.130 0.000 0.618 26 G HN 0.729 nan 8.290 nan 0.000 0.521 27 K N -0.588 119.678 120.400 -0.222 0.000 2.267 27 K HA 0.710 5.036 4.320 0.010 0.000 0.246 27 K C -1.224 175.239 176.600 -0.228 0.000 0.954 27 K CA -0.859 55.377 56.287 -0.086 0.000 0.824 27 K CB 1.423 33.977 32.500 0.090 0.000 1.167 27 K HN 0.026 nan 8.250 nan 0.000 0.431 28 F N 1.819 121.875 119.950 0.177 0.000 2.325 28 F HA 0.228 4.761 4.527 0.010 0.000 0.369 28 F C 0.221 176.160 175.800 0.233 0.000 1.095 28 F CA -0.633 57.474 58.000 0.178 0.000 1.082 28 F CB 0.830 39.886 39.000 0.092 0.000 1.289 28 F HN 0.344 nan 8.300 nan 0.000 0.462 29 H N 3.576 122.756 119.070 0.184 0.000 2.864 29 H HA 0.406 4.968 4.556 0.010 0.000 0.281 29 H C -0.195 175.273 175.328 0.233 0.000 1.093 29 H CA -0.581 55.585 56.048 0.198 0.000 1.453 29 H CB 1.144 31.002 29.762 0.160 0.000 1.462 29 H HN 0.468 nan 8.280 nan 0.000 0.480 30 V N 2.838 122.928 119.914 0.292 0.000 2.667 30 V HA 0.488 4.614 4.120 0.010 0.000 0.308 30 V C -0.284 175.934 176.094 0.207 0.000 1.048 30 V CA -1.033 61.398 62.300 0.218 0.000 0.928 30 V CB 2.138 34.022 31.823 0.101 0.000 1.004 30 V HN 0.526 nan 8.190 nan 0.000 0.444 31 L N 3.393 124.688 121.223 0.119 0.000 2.344 31 L HA 0.660 5.006 4.340 0.010 0.000 0.272 31 L C -0.920 175.947 176.870 -0.005 0.000 1.035 31 L CA -0.724 54.114 54.840 -0.003 0.000 0.807 31 L CB 1.779 43.794 42.059 -0.073 0.000 1.237 31 L HN 0.600 nan 8.230 nan 0.000 0.442 32 L N 1.632 122.852 121.223 -0.006 0.000 2.341 32 L HA 0.331 4.677 4.340 0.010 0.000 0.267 32 L C 0.720 177.609 176.870 0.032 0.000 1.009 32 L CA -0.234 54.606 54.840 0.000 0.000 0.819 32 L CB 1.675 43.726 42.059 -0.012 0.000 1.323 32 L HN 0.661 nan 8.230 nan 0.000 0.425 33 D N 0.500 120.924 120.400 0.041 0.000 2.144 33 D HA -0.147 4.499 4.640 0.010 0.000 0.200 33 D C 0.010 176.339 176.300 0.049 0.000 0.978 33 D CA 0.939 54.962 54.000 0.039 0.000 0.833 33 D CB 0.384 41.206 40.800 0.037 0.000 0.961 33 D HN 0.638 nan 8.370 nan 0.000 0.470 34 Q N -1.202 118.654 119.800 0.093 0.000 2.345 34 Q HA 0.557 4.903 4.340 0.010 0.000 0.275 34 Q C -1.445 174.636 176.000 0.135 0.000 1.063 34 Q CA -0.909 54.937 55.803 0.071 0.000 0.819 34 Q CB 2.356 31.126 28.738 0.053 0.000 1.356 34 Q HN -0.084 nan 8.270 nan 0.000 0.418 35 T N 0.162 114.714 114.554 -0.004 0.000 2.933 35 T HA 0.660 5.016 4.350 0.010 0.000 0.305 35 T C -0.654 173.869 174.700 -0.294 0.000 1.092 35 T CA 0.201 62.301 62.100 0.000 0.000 1.008 35 T CB 1.725 70.877 68.868 0.474 0.000 1.102 35 T HN 0.741 nan 8.240 nan 0.000 0.469 36 A N 3.517 125.911 122.820 -0.710 0.000 2.387 36 A HA 0.452 4.778 4.320 0.010 0.000 0.234 36 A C -0.002 177.590 177.584 0.014 0.000 1.253 36 A CA -0.286 51.529 52.037 -0.369 0.000 0.894 36 A CB -0.265 18.337 19.000 -0.664 0.000 0.963 36 A HN 0.672 nan 8.150 nan 0.000 0.508 37 F N 0.210 120.314 119.950 0.257 0.000 2.438 37 F HA 0.300 4.833 4.527 0.010 0.000 0.360 37 F C 0.229 176.043 175.800 0.023 0.000 1.118 37 F CA -0.445 57.691 58.000 0.226 0.000 1.164 37 F CB 0.155 39.345 39.000 0.316 0.000 1.131 37 F HN 0.284 nan 8.300 nan 0.000 0.527 38 F N 7.142 126.917 119.950 -0.292 0.000 2.504 38 F HA 0.180 4.713 4.527 0.010 0.000 0.369 38 F C -1.309 174.264 175.800 -0.377 0.000 1.082 38 F CA -2.004 55.515 58.000 -0.801 0.000 1.216 38 F CB 1.027 39.644 39.000 -0.638 0.000 1.108 38 F HN 0.330 nan 8.300 nan 0.000 0.554 39 P HA 0.167 nan 4.420 nan 0.000 0.231 39 P C -0.006 176.918 177.300 -0.627 0.000 1.168 39 P CA 0.984 63.776 63.100 -0.513 0.000 0.779 39 P CB 0.306 31.798 31.700 -0.347 0.000 0.844 40 G N -1.578 106.428 108.800 -1.324 0.000 2.484 40 G HA2 0.401 4.368 3.960 0.010 0.000 0.685 40 G HA3 0.401 4.368 3.960 0.010 0.000 0.685 40 G C -0.702 173.703 174.900 -0.826 0.000 1.294 40 G CA -0.478 44.069 45.100 -0.920 0.000 0.879 40 G HN 0.463 nan 8.290 nan 0.000 0.646 41 G N -1.638 107.036 108.800 -0.211 0.000 2.378 41 G HA2 0.649 4.615 3.960 0.010 0.000 0.302 41 G HA3 0.649 4.615 3.960 0.010 0.000 0.302 41 G C 1.116 176.216 174.900 0.333 0.000 1.669 41 G CA 1.408 46.583 45.100 0.125 0.000 0.920 41 G HN 2.772 nan 8.290 nan 0.000 0.697 42 G N -0.685 108.290 108.800 0.291 0.000 2.203 42 G HA2 0.295 4.261 3.960 0.010 0.000 0.263 42 G HA3 0.295 4.261 3.960 0.010 0.000 0.263 42 G C 1.982 177.065 174.900 0.306 0.000 1.012 42 G CA 1.567 46.883 45.100 0.359 0.000 0.749 42 G HN 2.943 nan 8.290 nan 0.000 0.512 43 G N -1.681 107.232 108.800 0.188 0.000 2.213 43 G HA2 -0.195 3.772 3.960 0.010 0.000 0.226 43 G HA3 -0.195 3.772 3.960 0.010 0.000 0.226 43 G C 0.255 175.148 174.900 -0.013 0.000 0.992 43 G CA 1.133 46.288 45.100 0.092 0.000 0.632 43 G HN 1.476 nan 8.290 nan 0.000 0.511 44 Q N 0.726 120.565 119.800 0.065 0.000 2.243 44 Q HA 0.720 5.066 4.340 0.010 0.000 0.252 44 Q C 0.822 176.884 176.000 0.103 0.000 0.909 44 Q CA -0.684 55.174 55.803 0.093 0.000 0.922 44 Q CB 0.511 29.422 28.738 0.290 0.000 1.215 44 Q HN 0.429 nan 8.270 nan 0.000 0.427 45 M N 1.583 121.205 119.600 0.036 0.000 2.232 45 M HA 0.221 4.707 4.480 0.010 0.000 0.321 45 M C 0.616 176.937 176.300 0.036 0.000 1.101 45 M CA 0.285 55.586 55.300 0.002 0.000 1.181 45 M CB 0.617 33.207 32.600 -0.017 0.000 1.432 45 M HN 0.847 nan 8.290 nan 0.000 0.457 46 G N 0.672 109.444 108.800 -0.046 0.000 2.547 46 G HA2 0.262 4.228 3.960 0.010 0.000 0.291 46 G HA3 0.262 4.228 3.960 0.010 0.000 0.291 46 G C -0.805 174.125 174.900 0.050 0.000 1.211 46 G CA -0.667 44.396 45.100 -0.062 0.000 0.950 46 G HN 0.628 nan 8.290 nan 0.000 0.504 47 D N -0.915 119.551 120.400 0.110 0.000 2.348 47 D HA 0.534 5.181 4.640 0.010 0.000 0.249 47 D C 0.426 176.883 176.300 0.262 0.000 1.110 47 D CA 0.114 54.233 54.000 0.200 0.000 0.967 47 D CB 1.669 42.629 40.800 0.266 0.000 1.139 47 D HN 0.078 nan 8.370 nan 0.000 0.466 48 L N -0.731 120.662 121.223 0.284 0.000 2.194 48 L HA 0.787 5.133 4.340 0.010 0.000 0.248 48 L C 0.821 177.957 176.870 0.444 0.000 1.071 48 L CA -0.726 54.289 54.840 0.292 0.000 0.901 48 L CB 1.992 44.148 42.059 0.162 0.000 1.497 48 L HN 0.643 nan 8.230 nan 0.000 0.442 49 G N -0.237 108.784 108.800 0.369 0.000 2.366 49 G HA2 0.172 4.138 3.960 0.010 0.000 0.190 49 G HA3 0.172 4.138 3.960 0.010 0.000 0.190 49 G C -2.090 172.985 174.900 0.292 0.000 1.299 49 G CA -0.856 44.471 45.100 0.378 0.000 1.056 49 G HN 0.371 nan 8.290 nan 0.000 0.468 50 L N 0.333 121.750 121.223 0.322 0.000 2.408 50 L HA 0.729 5.075 4.340 0.010 0.000 0.268 50 L C -0.761 176.204 176.870 0.157 0.000 0.986 50 L CA -0.713 54.228 54.840 0.169 0.000 0.820 50 L CB 2.361 44.481 42.059 0.102 0.000 1.303 50 L HN 0.464 nan 8.230 nan 0.000 0.411 51 I N 2.242 122.825 120.570 0.023 0.000 2.411 51 I HA 0.217 4.393 4.170 0.010 0.000 0.284 51 I C -0.318 175.763 176.117 -0.060 0.000 1.012 51 I CA -0.206 61.061 61.300 -0.056 0.000 1.119 51 I CB 1.557 39.468 38.000 -0.149 0.000 1.261 51 I HN 0.721 nan 8.210 nan 0.000 0.448 52 D N 5.430 125.789 120.400 -0.068 0.000 2.708 52 D HA -0.207 4.439 4.640 0.010 0.000 0.236 52 D C 1.142 177.420 176.300 -0.037 0.000 1.146 52 D CA 1.556 55.521 54.000 -0.058 0.000 0.662 52 D CB -0.659 40.101 40.800 -0.067 0.000 1.059 52 D HN 1.091 nan 8.370 nan 0.000 0.428 53 G N -1.164 107.624 108.800 -0.020 0.000 2.189 53 G HA2 -0.326 3.640 3.960 0.010 0.000 0.267 53 G HA3 -0.326 3.640 3.960 0.010 0.000 0.267 53 G C 0.498 175.399 174.900 0.001 0.000 0.975 53 G CA 0.354 45.451 45.100 -0.005 0.000 0.644 53 G HN 0.645 nan 8.290 nan 0.000 0.537 54 I N 1.987 122.552 120.570 -0.008 0.000 2.331 54 I HA 0.295 4.471 4.170 0.010 0.000 0.292 54 I C 0.856 176.982 176.117 0.015 0.000 0.998 54 I CA -0.892 60.407 61.300 -0.002 0.000 1.267 54 I CB 1.223 39.209 38.000 -0.023 0.000 1.386 54 I HN 0.104 nan 8.210 nan 0.000 0.476 55 K N 5.837 126.256 120.400 0.032 0.000 2.379 55 K HA 0.299 4.625 4.320 0.010 0.000 0.284 55 K C -0.637 175.985 176.600 0.037 0.000 1.044 55 K CA -0.535 55.781 56.287 0.048 0.000 0.974 55 K CB 0.758 33.292 32.500 0.056 0.000 0.962 55 K HN 0.296 nan 8.250 nan 0.000 0.474 56 V N 5.482 125.416 119.914 0.033 0.000 2.455 56 V HA 0.018 4.144 4.120 0.010 0.000 0.273 56 V C 1.350 177.463 176.094 0.033 0.000 1.045 56 V CA -0.239 62.055 62.300 -0.011 0.000 0.976 56 V CB 0.329 32.077 31.823 -0.125 0.000 0.993 56 V HN 0.749 nan 8.190 nan 0.000 0.475 57 L N 2.336 123.571 121.223 0.019 0.000 2.463 57 L HA 0.416 4.762 4.340 0.010 0.000 0.219 57 L C 0.369 177.251 176.870 0.020 0.000 1.088 57 L CA 0.533 55.390 54.840 0.028 0.000 0.849 57 L CB 0.285 42.361 42.059 0.027 0.000 1.012 57 L HN 0.668 nan 8.230 nan 0.000 0.468 58 D N -1.187 119.214 120.400 0.001 0.000 2.717 58 D HA 0.454 5.100 4.640 0.010 0.000 0.223 58 D C -1.440 174.847 176.300 -0.022 0.000 1.240 58 D CA -0.172 53.834 54.000 0.010 0.000 0.801 58 D CB 2.696 43.509 40.800 0.022 0.000 1.556 58 D HN -0.314 nan 8.370 nan 0.000 0.462 59 V N 3.354 123.256 119.914 -0.020 0.000 2.638 59 V HA 0.667 4.794 4.120 0.010 0.000 0.306 59 V C -1.001 175.076 176.094 -0.028 0.000 1.052 59 V CA -0.705 61.508 62.300 -0.144 0.000 0.885 59 V CB 1.207 32.920 31.823 -0.184 0.000 0.999 59 V HN 0.573 nan 8.190 nan 0.000 0.424 60 Y N 0.896 121.118 120.300 -0.131 0.000 2.615 60 Y HA 0.821 5.377 4.550 0.010 0.000 0.341 60 Y C -0.667 175.236 175.900 0.005 0.000 1.089 60 Y CA -1.352 56.704 58.100 -0.073 0.000 1.049 60 Y CB 1.741 40.179 38.460 -0.037 0.000 1.296 60 Y HN 0.599 nan 8.280 nan 0.000 0.470 61 E N 1.348 121.633 120.200 0.142 0.000 2.171 61 E HA 0.341 4.697 4.350 0.010 0.000 0.271 61 E C -1.635 175.134 176.600 0.283 0.000 0.916 61 E CA -0.721 55.755 56.400 0.127 0.000 0.774 61 E CB 1.499 31.233 29.700 0.056 0.000 1.128 61 E HN 0.776 nan 8.360 nan 0.000 0.403 62 E N 3.873 124.287 120.200 0.357 0.000 2.265 62 E HA 0.120 4.476 4.350 0.010 0.000 0.262 62 E C -1.074 175.696 176.600 0.283 0.000 0.889 62 E CA -0.289 56.316 56.400 0.341 0.000 0.789 62 E CB 0.919 30.851 29.700 0.387 0.000 1.221 62 E HN 0.669 nan 8.360 nan 0.000 0.414 63 E N 2.370 122.676 120.200 0.177 0.000 2.360 63 E HA -0.283 4.073 4.350 0.010 0.000 0.238 63 E C 0.476 177.144 176.600 0.113 0.000 1.186 63 E CA 0.641 57.120 56.400 0.132 0.000 0.719 63 E CB -1.362 28.415 29.700 0.129 0.000 1.236 63 E HN 1.040 nan 8.360 nan 0.000 0.386 64 G N -0.035 108.828 108.800 0.105 0.000 2.148 64 G HA2 -0.360 3.606 3.960 0.010 0.000 0.254 64 G HA3 -0.360 3.606 3.960 0.010 0.000 0.254 64 G C 0.018 174.945 174.900 0.045 0.000 0.981 64 G CA 0.760 45.908 45.100 0.081 0.000 0.670 64 G HN 0.254 nan 8.290 nan 0.000 0.528 65 K N -0.120 120.296 120.400 0.026 0.000 2.397 65 K HA 0.589 4.915 4.320 0.010 0.000 0.253 65 K C -0.240 176.195 176.600 -0.274 0.000 0.932 65 K CA -0.900 55.298 56.287 -0.148 0.000 0.795 65 K CB 2.954 35.301 32.500 -0.255 0.000 1.159 65 K HN 0.014 nan 8.250 nan 0.000 0.424 66 V N 4.206 123.944 119.914 -0.292 0.000 2.385 66 V HA 0.210 4.337 4.120 0.010 0.000 0.269 66 V C -0.848 174.930 176.094 -0.526 0.000 1.043 66 V CA -0.479 61.642 62.300 -0.297 0.000 0.906 66 V CB -0.281 31.492 31.823 -0.084 0.000 0.995 66 V HN 0.562 nan 8.190 nan 0.000 0.467 67 Y N 3.459 123.424 120.300 -0.559 0.000 2.360 67 Y HA 0.573 5.129 4.550 0.010 0.000 0.337 67 Y C 0.234 175.721 175.900 -0.689 0.000 1.039 67 Y CA -0.630 57.120 58.100 -0.583 0.000 1.109 67 Y CB 1.322 39.230 38.460 -0.920 0.000 1.201 67 Y HN 0.655 nan 8.280 nan 0.000 0.458 68 H N 0.979 119.951 119.070 -0.164 0.000 2.511 68 H HA 0.454 5.016 4.556 0.010 0.000 0.328 68 H C -0.919 174.319 175.328 -0.150 0.000 1.044 68 H CA -0.957 54.970 56.048 -0.201 0.000 1.212 68 H CB 1.054 30.652 29.762 -0.272 0.000 1.428 68 H HN 0.363 nan 8.280 nan 0.000 0.483 69 V N 5.710 125.568 119.914 -0.095 0.000 2.368 69 V HA 0.137 4.263 4.120 0.010 0.000 0.266 69 V C 0.128 176.223 176.094 0.001 0.000 1.045 69 V CA -0.356 61.865 62.300 -0.132 0.000 0.899 69 V CB -0.074 31.614 31.823 -0.226 0.000 1.006 69 V HN 0.579 nan 8.190 nan 0.000 0.470 70 L N 4.655 125.933 121.223 0.090 0.000 2.322 70 L HA 0.433 4.780 4.340 0.010 0.000 0.279 70 L C 1.487 178.466 176.870 0.183 0.000 1.036 70 L CA -0.411 54.496 54.840 0.112 0.000 0.807 70 L CB 1.708 43.832 42.059 0.109 0.000 1.226 70 L HN 0.770 nan 8.230 nan 0.000 0.433 71 E N 1.596 121.876 120.200 0.132 0.000 2.285 71 E HA 0.004 4.360 4.350 0.010 0.000 0.194 71 E C -0.074 176.651 176.600 0.208 0.000 0.997 71 E CA 0.663 57.153 56.400 0.149 0.000 0.845 71 E CB 0.443 30.197 29.700 0.090 0.000 0.782 71 E HN 0.515 nan 8.360 nan 0.000 0.491 72 K N 0.554 121.047 120.400 0.156 0.000 2.350 72 K HA 0.255 4.581 4.320 0.010 0.000 0.241 72 K C -0.961 175.509 176.600 -0.216 0.000 0.994 72 K CA -0.871 55.454 56.287 0.064 0.000 0.839 72 K CB 1.980 34.478 32.500 -0.002 0.000 1.244 72 K HN -0.044 nan 8.250 nan 0.000 0.443 73 E N 3.157 123.013 120.200 -0.573 0.000 2.290 73 E HA 0.102 4.458 4.350 0.010 0.000 0.277 73 E C -2.100 174.201 176.600 -0.499 0.000 1.035 73 E CA -1.861 53.873 56.400 -1.110 0.000 0.873 73 E CB 0.564 29.697 29.700 -0.945 0.000 1.029 73 E HN 0.166 nan 8.360 nan 0.000 0.419 74 P HA 0.025 nan 4.420 nan 0.000 0.268 74 P C -0.669 176.529 177.300 -0.170 0.000 1.205 74 P CA 0.000 62.976 63.100 -0.206 0.000 0.771 74 P CB 1.370 32.986 31.700 -0.139 0.000 0.858 75 K N 1.658 121.988 120.400 -0.116 0.000 2.323 75 K HA 0.152 4.479 4.320 0.010 0.000 0.232 75 K C 0.720 177.283 176.600 -0.061 0.000 1.068 75 K CA 0.552 56.788 56.287 -0.084 0.000 0.892 75 K CB -0.376 32.082 32.500 -0.071 0.000 1.207 75 K HN 0.288 nan 8.250 nan 0.000 0.456 76 K N 1.352 121.719 120.400 -0.054 0.000 2.382 76 K HA 0.056 4.382 4.320 0.010 0.000 0.275 76 K C -0.038 176.534 176.600 -0.047 0.000 1.009 76 K CA 0.234 56.495 56.287 -0.044 0.000 0.970 76 K CB 0.298 32.773 32.500 -0.041 0.000 0.934 76 K HN 0.159 nan 8.250 nan 0.000 0.479 77 L N 1.266 122.467 121.223 -0.037 0.000 3.217 77 L HA 0.393 4.739 4.340 0.010 0.000 0.288 77 L C -0.219 176.634 176.870 -0.028 0.000 1.202 77 L CA -0.423 54.396 54.840 -0.034 0.000 1.027 77 L CB 0.334 42.378 42.059 -0.025 0.000 1.427 77 L HN 0.304 nan 8.230 nan 0.000 0.600 78 K N 0.963 121.348 120.400 -0.026 0.000 2.203 78 K HA 0.412 4.738 4.320 0.010 0.000 0.251 78 K C -0.325 176.259 176.600 -0.027 0.000 0.944 78 K CA -1.048 55.227 56.287 -0.021 0.000 0.829 78 K CB 1.456 33.948 32.500 -0.013 0.000 1.125 78 K HN -0.004 nan 8.250 nan 0.000 0.430 79 N N 1.443 120.129 118.700 -0.024 0.000 2.725 79 N HA -0.186 4.560 4.740 0.010 0.000 0.251 79 N C -1.425 174.056 175.510 -0.048 0.000 1.031 79 N CA 0.381 53.414 53.050 -0.028 0.000 0.720 79 N CB -1.141 37.334 38.487 -0.021 0.000 0.930 79 N HN 0.465 nan 8.380 nan 0.000 0.543 80 L N 0.067 121.249 121.223 -0.069 0.000 2.326 80 L HA 0.311 4.657 4.340 0.010 0.000 0.278 80 L C 1.041 177.827 176.870 -0.140 0.000 1.092 80 L CA -0.668 54.115 54.840 -0.095 0.000 0.810 80 L CB 1.036 43.032 42.059 -0.104 0.000 1.153 80 L HN 0.176 nan 8.230 nan 0.000 0.439 81 Q N 2.352 122.078 119.800 -0.123 0.000 2.286 81 Q HA 0.172 4.519 4.340 0.010 0.000 0.265 81 Q C -1.077 174.805 176.000 -0.197 0.000 1.080 81 Q CA 0.019 55.734 55.803 -0.146 0.000 0.906 81 Q CB 0.944 29.630 28.738 -0.087 0.000 1.227 81 Q HN 0.620 nan 8.270 nan 0.000 0.409 82 C N 4.623 123.701 119.300 -0.370 0.000 2.345 82 C HA 0.526 4.992 4.460 0.010 0.000 0.323 82 C C -0.091 174.727 174.990 -0.286 0.000 1.276 82 C CA -0.857 57.912 59.018 -0.415 0.000 1.543 82 C CB 0.632 27.799 27.740 -0.955 0.000 2.211 82 C HN 0.729 nan 8.230 nan 0.000 0.493 83 E N 3.097 123.301 120.200 0.006 0.000 2.256 83 E HA 0.611 4.967 4.350 0.010 0.000 0.268 83 E C -1.352 175.312 176.600 0.107 0.000 0.877 83 E CA -0.667 55.764 56.400 0.052 0.000 0.757 83 E CB 1.330 31.054 29.700 0.039 0.000 1.183 83 E HN 0.525 nan 8.360 nan 0.000 0.418 84 L N 1.588 122.821 121.223 0.016 0.000 2.417 84 L HA 0.155 4.501 4.340 0.010 0.000 0.268 84 L C 0.538 177.510 176.870 0.169 0.000 1.158 84 L CA -0.561 54.283 54.840 0.007 0.000 0.819 84 L CB 0.310 42.385 42.059 0.027 0.000 1.112 84 L HN 0.649 nan 8.230 nan 0.000 0.458 85 D N 1.804 122.315 120.400 0.186 0.000 2.367 85 D HA -0.110 4.536 4.640 0.010 0.000 0.255 85 D C 0.588 176.997 176.300 0.182 0.000 1.300 85 D CA 0.186 54.289 54.000 0.172 0.000 0.959 85 D CB 0.328 41.213 40.800 0.141 0.000 1.064 85 D HN 0.485 nan 8.370 nan 0.000 0.509 86 W N 3.680 125.002 121.300 0.037 0.000 2.436 86 W HA -0.137 4.529 4.660 0.010 0.000 0.284 86 W C 0.983 177.552 176.519 0.085 0.000 1.225 86 W CA 0.305 57.672 57.345 0.036 0.000 1.271 86 W CB 0.446 29.908 29.460 0.004 0.000 1.114 86 W HN 0.382 nan 8.180 nan 0.000 0.559 87 E N 0.296 120.520 120.200 0.041 0.000 2.051 87 E HA -0.230 4.126 4.350 0.010 0.000 0.192 87 E C 2.177 178.728 176.600 -0.081 0.000 0.991 87 E CA 1.621 58.016 56.400 -0.009 0.000 0.799 87 E CB -0.637 29.101 29.700 0.064 0.000 0.748 87 E HN 0.157 nan 8.360 nan 0.000 0.449 88 R N 0.205 120.671 120.500 -0.057 0.000 2.073 88 R HA -0.125 4.221 4.340 0.010 0.000 0.234 88 R C 2.247 178.456 176.300 -0.152 0.000 1.134 88 R CA 1.125 57.184 56.100 -0.068 0.000 0.952 88 R CB 0.006 30.300 30.300 -0.009 0.000 0.850 88 R HN -0.024 nan 8.270 nan 0.000 0.433 89 R N 0.203 120.560 120.500 -0.238 0.000 2.082 89 R HA -0.171 4.176 4.340 0.010 0.000 0.234 89 R C 2.083 178.092 176.300 -0.485 0.000 1.136 89 R CA 1.707 57.582 56.100 -0.375 0.000 0.935 89 R CB -1.116 28.833 30.300 -0.585 0.000 0.842 89 R HN 0.258 nan 8.270 nan 0.000 0.430 90 F N 1.787 121.193 119.950 -0.907 0.000 2.186 90 F HA -0.179 4.354 4.527 0.010 0.000 0.299 90 F C 2.073 177.660 175.800 -0.355 0.000 1.090 90 F CA 1.839 59.397 58.000 -0.736 0.000 1.307 90 F CB -0.652 37.868 39.000 -0.800 0.000 1.019 90 F HN 0.167 nan 8.300 nan 0.000 0.489 91 D N -0.449 119.793 120.400 -0.264 0.000 2.106 91 D HA -0.173 4.473 4.640 0.010 0.000 0.191 91 D C 2.488 178.643 176.300 -0.240 0.000 0.997 91 D CA 1.922 55.787 54.000 -0.224 0.000 0.834 91 D CB -0.880 39.848 40.800 -0.120 0.000 0.956 91 D HN 0.306 nan 8.370 nan 0.000 0.448 92 G N -0.317 108.354 108.800 -0.216 0.000 2.422 92 G HA2 -0.240 3.726 3.960 0.010 0.000 0.218 92 G HA3 -0.240 3.726 3.960 0.010 0.000 0.218 92 G C 1.730 176.490 174.900 -0.233 0.000 1.146 92 G CA 0.907 45.899 45.100 -0.181 0.000 0.769 92 G HN 0.291 nan 8.290 nan 0.000 0.547 93 M N -0.068 119.326 119.600 -0.343 0.000 2.080 93 M HA -0.130 4.356 4.480 0.010 0.000 0.260 93 M C 2.809 178.883 176.300 -0.376 0.000 1.068 93 M CA 1.609 56.665 55.300 -0.407 0.000 1.109 93 M CB -0.360 31.991 32.600 -0.415 0.000 1.342 93 M HN 0.250 nan 8.290 nan 0.000 0.405 94 Q N -0.257 119.275 119.800 -0.446 0.000 2.079 94 Q HA -0.186 4.160 4.340 0.010 0.000 0.200 94 Q C 2.207 178.143 176.000 -0.106 0.000 0.974 94 Q CA 1.060 56.668 55.803 -0.326 0.000 0.840 94 Q CB -0.120 28.371 28.738 -0.412 0.000 0.898 94 Q HN 0.476 nan 8.270 nan 0.000 0.430 95 Q N -0.359 119.401 119.800 -0.067 0.000 2.124 95 Q HA -0.178 4.169 4.340 0.010 0.000 0.202 95 Q C 1.667 177.775 176.000 0.180 0.000 0.977 95 Q CA 1.530 57.393 55.803 0.101 0.000 0.850 95 Q CB -0.461 28.270 28.738 -0.010 0.000 0.901 95 Q HN 0.609 nan 8.270 nan 0.000 0.429 96 H N -0.315 118.702 119.070 -0.088 0.000 2.333 96 H HA -0.061 4.501 4.556 0.010 0.000 0.302 96 H C 1.968 177.272 175.328 -0.041 0.000 1.075 96 H CA 0.824 56.798 56.048 -0.123 0.000 1.348 96 H CB 0.205 29.724 29.762 -0.405 0.000 1.393 96 H HN 0.147 nan 8.280 nan 0.000 0.509 97 L N 0.621 121.867 121.223 0.038 0.000 2.083 97 L HA -0.019 4.327 4.340 0.010 0.000 0.209 97 L C 2.473 179.390 176.870 0.078 0.000 1.083 97 L CA 1.887 56.790 54.840 0.104 0.000 0.752 97 L CB -1.013 41.094 42.059 0.080 0.000 0.899 97 L HN 0.386 nan 8.230 nan 0.000 0.433 98 G N -0.968 107.858 108.800 0.043 0.000 2.476 98 G HA2 -0.378 3.588 3.960 0.010 0.000 0.218 98 G HA3 -0.378 3.588 3.960 0.010 0.000 0.218 98 G C 1.473 176.232 174.900 -0.235 0.000 1.164 98 G CA 0.883 45.953 45.100 -0.050 0.000 0.768 98 G HN 0.526 nan 8.290 nan 0.000 0.560 99 Q N 0.087 119.804 119.800 -0.138 0.000 2.030 99 Q HA -0.183 4.164 4.340 0.010 0.000 0.204 99 Q C 2.242 178.244 176.000 0.004 0.000 0.986 99 Q CA 1.651 57.378 55.803 -0.127 0.000 0.843 99 Q CB -0.600 28.206 28.738 0.113 0.000 0.904 99 Q HN 0.743 nan 8.270 nan 0.000 0.420 100 H N -0.131 118.916 119.070 -0.040 0.000 2.352 100 H HA -0.165 4.397 4.556 0.010 0.000 0.299 100 H C 2.274 177.573 175.328 -0.048 0.000 1.097 100 H CA 1.330 57.349 56.048 -0.049 0.000 1.311 100 H CB 0.144 29.872 29.762 -0.056 0.000 1.377 100 H HN 0.204 nan 8.280 nan 0.000 0.504 101 L N 1.079 122.348 121.223 0.077 0.000 1.994 101 L HA -0.159 4.187 4.340 0.010 0.000 0.208 101 L C 2.338 179.200 176.870 -0.012 0.000 1.071 101 L CA 1.316 56.164 54.840 0.013 0.000 0.745 101 L CB -0.770 41.283 42.059 -0.010 0.000 0.892 101 L HN 0.157 nan 8.230 nan 0.000 0.431 102 L N -1.252 119.946 121.223 -0.041 0.000 2.017 102 L HA -0.232 4.114 4.340 0.010 0.000 0.208 102 L C 2.529 179.511 176.870 0.186 0.000 1.073 102 L CA 1.526 56.371 54.840 0.008 0.000 0.745 102 L CB -0.714 41.331 42.059 -0.022 0.000 0.894 102 L HN 0.249 nan 8.230 nan 0.000 0.432 103 S N -0.064 115.721 115.700 0.142 0.000 2.370 103 S HA -0.177 4.300 4.470 0.010 0.000 0.226 103 S C 1.953 176.653 174.600 0.167 0.000 1.033 103 S CA 1.412 59.709 58.200 0.163 0.000 1.011 103 S CB -0.655 62.557 63.200 0.019 0.000 0.852 103 S HN 0.640 nan 8.310 nan 0.000 0.457 104 G N -0.060 108.790 108.800 0.083 0.000 2.422 104 G HA2 -0.182 3.784 3.960 0.010 0.000 0.218 104 G HA3 -0.182 3.784 3.960 0.010 0.000 0.218 104 G C 1.553 176.502 174.900 0.081 0.000 1.140 104 G CA 1.031 46.176 45.100 0.076 0.000 0.775 104 G HN 0.562 nan 8.290 nan 0.000 0.545 105 C N -0.073 119.238 119.300 0.018 0.000 2.476 105 C HA 0.117 4.583 4.460 0.010 0.000 0.278 105 C C 2.474 177.398 174.990 -0.110 0.000 1.274 105 C CA 0.198 59.156 59.018 -0.100 0.000 1.713 105 C CB -1.187 26.432 27.740 -0.202 0.000 2.039 105 C HN 0.404 nan 8.230 nan 0.000 0.484 106 F N -0.161 119.818 119.950 0.049 0.000 2.126 106 F HA -0.176 4.357 4.527 0.010 0.000 0.299 106 F C 2.311 178.185 175.800 0.124 0.000 1.096 106 F CA 2.075 60.159 58.000 0.139 0.000 1.255 106 F CB -0.916 38.167 39.000 0.138 0.000 0.997 106 F HN 0.290 nan 8.300 nan 0.000 0.479 107 Y N 0.506 120.916 120.300 0.183 0.000 2.220 107 Y HA -0.189 4.368 4.550 0.011 0.000 0.291 107 Y C 2.278 178.184 175.900 0.010 0.000 1.129 107 Y CA 1.856 60.012 58.100 0.094 0.000 1.161 107 Y CB -0.602 37.894 38.460 0.060 0.000 0.997 107 Y HN 0.108 nan 8.280 nan 0.000 0.522 108 D N -0.358 120.067 120.400 0.041 0.000 2.117 108 D HA -0.186 4.460 4.640 0.010 0.000 0.197 108 D C 2.004 178.156 176.300 -0.247 0.000 0.987 108 D CA 1.771 55.721 54.000 -0.082 0.000 0.829 108 D CB -0.231 40.545 40.800 -0.041 0.000 0.961 108 D HN 0.421 nan 8.370 nan 0.000 0.460 109 L N -1.276 119.714 121.223 -0.389 0.000 2.068 109 L HA 0.010 4.357 4.340 0.010 0.000 0.204 109 L C 1.298 177.734 176.870 -0.724 0.000 1.076 109 L CA 0.689 55.088 54.840 -0.735 0.000 0.753 109 L CB -0.192 41.085 42.059 -1.304 0.000 0.910 109 L HN 0.083 nan 8.230 nan 0.000 0.439 110 F N -1.083 118.825 119.950 -0.070 0.000 2.706 110 F HA 0.384 4.917 4.527 0.009 0.000 0.313 110 F C 1.562 177.299 175.800 -0.105 0.000 1.096 110 F CA 0.078 58.046 58.000 -0.053 0.000 1.219 110 F CB -0.084 38.929 39.000 0.023 0.000 1.051 110 F HN 0.085 nan 8.300 nan 0.000 0.568 111 G N 1.150 109.870 108.800 -0.134 0.000 2.168 111 G HA2 -0.143 3.823 3.960 0.010 0.000 0.257 111 G HA3 -0.143 3.823 3.960 0.010 0.000 0.257 111 G C 0.292 175.165 174.900 -0.044 0.000 0.997 111 G CA 0.097 44.993 45.100 -0.340 0.000 0.708 111 G HN 0.695 nan 8.290 nan 0.000 0.520 112 A N 0.056 122.964 122.820 0.146 0.000 2.320 112 A HA 0.640 4.966 4.320 0.010 0.000 0.287 112 A C 0.468 178.204 177.584 0.253 0.000 1.181 112 A CA -0.473 51.678 52.037 0.189 0.000 0.831 112 A CB 0.389 19.503 19.000 0.190 0.000 1.102 112 A HN 0.355 nan 8.150 nan 0.000 0.513 113 N N 1.031 119.844 118.700 0.188 0.000 2.508 113 N HA 0.322 5.069 4.740 0.010 0.000 0.285 113 N C -0.394 175.157 175.510 0.069 0.000 1.144 113 N CA 0.085 53.236 53.050 0.167 0.000 0.978 113 N CB 1.341 39.909 38.487 0.134 0.000 1.180 113 N HN 0.595 nan 8.380 nan 0.000 0.484 114 T N 0.392 114.981 114.554 0.059 0.000 2.875 114 T HA 0.260 4.616 4.350 0.010 0.000 0.284 114 T C 1.120 175.852 174.700 0.055 0.000 0.995 114 T CA -0.556 61.574 62.100 0.049 0.000 1.060 114 T CB 0.457 69.371 68.868 0.078 0.000 0.967 114 T HN 0.764 nan 8.240 nan 0.000 0.476 115 C N 0.492 119.820 119.300 0.045 0.000 3.785 115 C HA 0.755 5.222 4.460 0.010 0.000 0.312 115 C C 0.806 175.785 174.990 -0.018 0.000 1.566 115 C CA -0.326 58.706 59.018 0.022 0.000 1.837 115 C CB -0.818 26.931 27.740 0.015 0.000 2.826 115 C HN 1.010 nan 8.230 nan 0.000 0.667 116 G N 0.704 109.505 108.800 0.003 0.000 2.547 116 G HA2 0.657 4.623 3.960 0.010 0.000 0.291 116 G HA3 0.657 4.623 3.960 0.010 0.000 0.291 116 G C -1.525 173.394 174.900 0.032 0.000 1.471 116 G CA -0.302 44.716 45.100 -0.136 0.000 0.798 116 G HN 0.825 nan 8.290 nan 0.000 0.504 117 F N -1.279 118.695 119.950 0.039 0.000 2.678 117 F HA 0.840 5.373 4.527 0.010 0.000 0.308 117 F C -1.204 174.657 175.800 0.101 0.000 1.118 117 F CA -1.330 56.715 58.000 0.075 0.000 0.959 117 F CB 1.905 40.949 39.000 0.073 0.000 1.305 117 F HN 0.792 nan 8.300 nan 0.000 0.443 118 H N 1.943 121.131 119.070 0.197 0.000 2.877 118 H HA 0.711 5.273 4.556 0.010 0.000 0.347 118 H C -2.104 173.264 175.328 0.065 0.000 1.042 118 H CA -0.747 55.349 56.048 0.080 0.000 1.276 118 H CB 1.683 31.438 29.762 -0.012 0.000 1.681 118 H HN 0.840 nan 8.280 nan 0.000 0.521 119 L N 5.404 126.341 121.223 -0.476 0.000 2.277 119 L HA 0.611 4.958 4.340 0.010 0.000 0.284 119 L C 0.743 177.264 176.870 -0.582 0.000 1.028 119 L CA -0.509 54.097 54.840 -0.389 0.000 0.835 119 L CB 1.372 43.284 42.059 -0.245 0.000 1.215 119 L HN 0.750 nan 8.230 nan 0.000 0.425 120 G N 1.034 109.615 108.800 -0.365 0.000 2.667 120 G HA2 0.342 4.309 3.960 0.010 0.000 0.310 120 G HA3 0.342 4.309 3.960 0.010 0.000 0.310 120 G C 0.306 175.148 174.900 -0.096 0.000 1.259 120 G CA -0.363 44.641 45.100 -0.160 0.000 1.019 120 G HN 0.402 nan 8.290 nan 0.000 0.496 121 K N -0.596 119.779 120.400 -0.043 0.000 2.116 121 K HA 0.054 4.380 4.320 0.010 0.000 0.203 121 K C 2.057 178.634 176.600 -0.038 0.000 1.052 121 K CA 1.213 57.476 56.287 -0.041 0.000 0.952 121 K CB 0.099 32.587 32.500 -0.020 0.000 0.729 121 K HN 0.421 nan 8.250 nan 0.000 0.446 122 E N -0.483 119.702 120.200 -0.025 0.000 2.079 122 E HA 0.102 4.458 4.350 0.010 0.000 0.191 122 E C 0.326 176.898 176.600 -0.047 0.000 0.961 122 E CA 0.306 56.691 56.400 -0.026 0.000 0.823 122 E CB 0.216 29.909 29.700 -0.011 0.000 0.789 122 E HN 0.165 nan 8.360 nan 0.000 0.459 123 I N -0.549 119.991 120.570 -0.050 0.000 3.042 123 I HA 0.220 4.396 4.170 0.010 0.000 0.310 123 I C -1.096 174.938 176.117 -0.138 0.000 1.117 123 I CA -0.619 60.625 61.300 -0.093 0.000 1.003 123 I CB 2.331 40.299 38.000 -0.053 0.000 1.228 123 I HN -0.253 nan 8.210 nan 0.000 0.443 124 S N 1.485 117.001 115.700 -0.308 0.000 2.568 124 S HA 0.827 5.303 4.470 0.010 0.000 0.293 124 S C -0.885 173.537 174.600 -0.296 0.000 1.089 124 S CA -0.648 57.327 58.200 -0.375 0.000 0.945 124 S CB 1.802 64.555 63.200 -0.744 0.000 1.077 124 S HN 0.733 nan 8.310 nan 0.000 0.485 125 T N -1.543 113.025 114.554 0.022 0.000 2.916 125 T HA 0.818 5.174 4.350 0.010 0.000 0.292 125 T C -0.980 173.933 174.700 0.355 0.000 1.055 125 T CA -0.862 61.349 62.100 0.185 0.000 1.009 125 T CB 1.602 70.543 68.868 0.120 0.000 1.118 125 T HN 0.505 nan 8.240 nan 0.000 0.497 126 V N 0.947 121.061 119.914 0.333 0.000 2.760 126 V HA 0.542 4.668 4.120 0.010 0.000 0.309 126 V C -1.791 174.376 176.094 0.121 0.000 1.077 126 V CA -0.754 61.703 62.300 0.262 0.000 0.910 126 V CB 2.118 34.081 31.823 0.234 0.000 1.008 126 V HN 1.053 nan 8.190 nan 0.000 0.424 127 D N 6.395 126.842 120.400 0.077 0.000 2.280 127 D HA 0.515 5.161 4.640 0.010 0.000 0.236 127 D C -0.431 175.845 176.300 -0.040 0.000 1.082 127 D CA -0.052 53.953 54.000 0.008 0.000 0.834 127 D CB 1.588 42.388 40.800 0.001 0.000 1.100 127 D HN 0.322 nan 8.370 nan 0.000 0.486 128 I N 2.021 122.515 120.570 -0.125 0.000 2.441 128 I HA 0.230 4.406 4.170 0.010 0.000 0.295 128 I C 0.285 176.338 176.117 -0.107 0.000 0.994 128 I CA -0.974 60.208 61.300 -0.196 0.000 1.144 128 I CB 1.537 39.233 38.000 -0.507 0.000 1.314 128 I HN 0.024 nan 8.210 nan 0.000 0.445 129 V N 5.308 125.191 119.914 -0.051 0.000 2.529 129 V HA 0.560 4.687 4.120 0.010 0.000 0.292 129 V C 0.857 176.944 176.094 -0.011 0.000 1.028 129 V CA 0.422 62.718 62.300 -0.007 0.000 1.074 129 V CB -0.063 31.773 31.823 0.022 0.000 0.958 129 V HN 1.133 nan 8.190 nan 0.000 0.481 130 G N 4.196 113.006 108.800 0.016 0.000 2.603 130 G HA2 -0.095 3.871 3.960 0.010 0.000 0.686 130 G HA3 -0.095 3.871 3.960 0.010 0.000 0.686 130 G C -0.872 174.067 174.900 0.065 0.000 1.286 130 G CA -0.466 44.663 45.100 0.048 0.000 0.871 130 G HN 1.050 nan 8.290 nan 0.000 0.568 131 F N 0.453 120.386 119.950 -0.028 0.000 2.443 131 F HA 0.750 5.282 4.527 0.008 0.000 0.353 131 F C 0.300 176.059 175.800 -0.068 0.000 1.101 131 F CA -0.642 57.343 58.000 -0.026 0.000 1.226 131 F CB 0.541 39.536 39.000 -0.008 0.000 1.140 131 F HN 0.466 nan 8.300 nan 0.000 0.557 132 L N 5.475 126.107 121.223 -0.985 0.000 2.385 132 L HA 0.334 4.680 4.340 0.010 0.000 0.273 132 L C -0.934 175.192 176.870 -1.240 0.000 0.990 132 L CA -1.233 53.060 54.840 -0.911 0.000 0.821 132 L CB 1.946 43.650 42.059 -0.591 0.000 1.279 132 L HN 0.645 nan 8.230 nan 0.000 0.412 133 D N 0.051 119.942 120.400 -0.847 0.000 2.383 133 D HA 0.023 4.669 4.640 0.010 0.000 0.248 133 D C 0.797 176.891 176.300 -0.342 0.000 1.170 133 D CA -0.597 53.137 54.000 -0.442 0.000 0.977 133 D CB 0.930 41.666 40.800 -0.106 0.000 1.120 133 D HN 0.631 nan 8.370 nan 0.000 0.481 134 E N -0.130 120.018 120.200 -0.087 0.000 2.118 134 E HA -0.316 4.040 4.350 0.010 0.000 0.195 134 E C 1.694 178.215 176.600 -0.132 0.000 0.992 134 E CA 1.165 57.537 56.400 -0.046 0.000 0.804 134 E CB 0.044 29.914 29.700 0.284 0.000 0.741 134 E HN 0.530 nan 8.360 nan 0.000 0.458 135 K N -0.027 120.322 120.400 -0.086 0.000 2.020 135 K HA -0.184 4.142 4.320 0.010 0.000 0.212 135 K C 2.212 178.731 176.600 -0.135 0.000 1.050 135 K CA 2.285 58.528 56.287 -0.075 0.000 0.929 135 K CB -0.313 32.160 32.500 -0.045 0.000 0.714 135 K HN 0.267 nan 8.250 nan 0.000 0.443 136 T N -0.605 113.785 114.554 -0.274 0.000 2.857 136 T HA -0.067 4.289 4.350 0.010 0.000 0.266 136 T C 2.069 176.608 174.700 -0.268 0.000 1.048 136 T CA 1.195 63.014 62.100 -0.468 0.000 1.139 136 T CB -0.390 67.906 68.868 -0.953 0.000 0.874 136 T HN 0.206 nan 8.240 nan 0.000 0.455 137 I N 0.844 121.237 120.570 -0.295 0.000 2.179 137 I HA -0.144 4.032 4.170 0.010 0.000 0.242 137 I C 3.090 179.089 176.117 -0.195 0.000 1.088 137 I CA 1.134 62.287 61.300 -0.246 0.000 1.357 137 I CB -0.261 37.303 38.000 -0.727 0.000 1.051 137 I HN 0.093 nan 8.210 nan 0.000 0.409 138 R N 0.847 121.244 120.500 -0.171 0.000 2.115 138 R HA -0.127 4.219 4.340 0.010 0.000 0.230 138 R C 1.950 178.221 176.300 -0.048 0.000 1.111 138 R CA 1.075 57.134 56.100 -0.068 0.000 0.976 138 R CB -0.625 29.668 30.300 -0.013 0.000 0.870 138 R HN 0.523 nan 8.270 nan 0.000 0.445 139 E N 0.303 120.490 120.200 -0.022 0.000 2.150 139 E HA -0.078 4.278 4.350 0.010 0.000 0.193 139 E C 1.901 178.466 176.600 -0.058 0.000 0.985 139 E CA 1.066 57.480 56.400 0.022 0.000 0.814 139 E CB 0.003 29.811 29.700 0.179 0.000 0.752 139 E HN 0.305 nan 8.360 nan 0.000 0.466 140 A N 1.256 123.991 122.820 -0.142 0.000 1.897 140 A HA -0.210 4.116 4.320 0.010 0.000 0.215 140 A C 2.044 179.449 177.584 -0.298 0.000 1.181 140 A CA 1.295 53.089 52.037 -0.406 0.000 0.620 140 A CB -0.366 17.936 19.000 -1.163 0.000 0.821 140 A HN 0.222 nan 8.150 nan 0.000 0.443 141 E N 0.003 120.086 120.200 -0.196 0.000 2.070 141 E HA -0.280 4.077 4.350 0.010 0.000 0.197 141 E C 2.060 178.621 176.600 -0.065 0.000 1.004 141 E CA 1.718 58.065 56.400 -0.089 0.000 0.805 141 E CB -0.137 29.549 29.700 -0.024 0.000 0.744 141 E HN 0.608 nan 8.360 nan 0.000 0.451 142 K N 0.294 120.655 120.400 -0.064 0.000 2.026 142 K HA -0.233 4.093 4.320 0.010 0.000 0.208 142 K C 2.177 178.742 176.600 -0.058 0.000 1.048 142 K CA 1.730 57.988 56.287 -0.049 0.000 0.929 142 K CB -0.069 32.406 32.500 -0.042 0.000 0.713 142 K HN -0.018 nan 8.250 nan 0.000 0.439 143 E N 0.352 120.499 120.200 -0.090 0.000 2.106 143 E HA -0.133 4.224 4.350 0.010 0.000 0.192 143 E C 1.584 178.141 176.600 -0.072 0.000 0.984 143 E CA 1.387 57.732 56.400 -0.092 0.000 0.806 143 E CB -0.158 29.453 29.700 -0.149 0.000 0.750 143 E HN 0.375 nan 8.360 nan 0.000 0.458 144 A N 0.968 123.734 122.820 -0.089 0.000 1.883 144 A HA -0.230 4.096 4.320 0.010 0.000 0.217 144 A C 2.101 179.677 177.584 -0.013 0.000 1.186 144 A CA 1.792 53.793 52.037 -0.060 0.000 0.624 144 A CB -0.799 18.154 19.000 -0.078 0.000 0.822 144 A HN 0.308 nan 8.150 nan 0.000 0.444 145 N N -0.724 117.973 118.700 -0.007 0.000 2.223 145 N HA -0.151 4.595 4.740 0.010 0.000 0.185 145 N C 1.910 177.455 175.510 0.058 0.000 1.016 145 N CA 1.235 54.301 53.050 0.025 0.000 0.863 145 N CB -0.368 38.126 38.487 0.012 0.000 0.983 145 N HN 0.590 nan 8.380 nan 0.000 0.429 146 R N 1.056 121.578 120.500 0.036 0.000 2.081 146 R HA -0.006 4.341 4.340 0.010 0.000 0.235 146 R C 2.105 178.493 176.300 0.147 0.000 1.131 146 R CA 0.850 57.001 56.100 0.085 0.000 0.960 146 R CB -0.128 30.191 30.300 0.032 0.000 0.856 146 R HN 0.174 nan 8.270 nan 0.000 0.436 147 L N 0.312 121.577 121.223 0.070 0.000 2.240 147 L HA -0.079 4.267 4.340 0.010 0.000 0.211 147 L C 2.295 179.200 176.870 0.058 0.000 1.106 147 L CA 0.545 55.416 54.840 0.052 0.000 0.793 147 L CB -0.212 41.854 42.059 0.012 0.000 0.927 147 L HN 0.246 nan 8.230 nan 0.000 0.446 148 I N -0.366 120.249 120.570 0.076 0.000 2.127 148 I HA -0.359 3.818 4.170 0.010 0.000 0.241 148 I C 2.509 178.692 176.117 0.110 0.000 1.075 148 I CA 1.707 63.057 61.300 0.083 0.000 1.334 148 I CB -0.315 37.737 38.000 0.087 0.000 1.040 148 I HN 0.200 nan 8.210 nan 0.000 0.405 149 F N 1.923 121.877 119.950 0.007 0.000 2.171 149 F HA -0.186 4.349 4.527 0.013 0.000 0.300 149 F C 2.412 178.215 175.800 0.005 0.000 1.090 149 F CA 1.499 59.503 58.000 0.008 0.000 1.293 149 F CB -0.201 38.800 39.000 0.003 0.000 1.013 149 F HN -0.000 nan 8.300 nan 0.000 0.486 150 E N 0.462 120.617 120.200 -0.075 0.000 2.347 150 E HA -0.189 4.167 4.350 0.010 0.000 0.196 150 E C 0.322 176.831 176.600 -0.152 0.000 1.008 150 E CA 0.746 57.044 56.400 -0.171 0.000 0.852 150 E CB -0.607 29.082 29.700 -0.017 0.000 0.783 150 E HN 0.432 nan 8.360 nan 0.000 0.505 151 N N 0.553 119.198 118.700 -0.092 0.000 2.681 151 N HA -0.184 4.562 4.740 0.010 0.000 0.259 151 N C -0.945 174.543 175.510 -0.036 0.000 1.066 151 N CA 0.248 53.263 53.050 -0.059 0.000 0.717 151 N CB -1.581 36.853 38.487 -0.088 0.000 0.885 151 N HN 0.089 nan 8.380 nan 0.000 0.547 152 L N 0.176 121.389 121.223 -0.016 0.000 2.439 152 L HA 0.214 4.561 4.340 0.010 0.000 0.269 152 L C 1.325 178.197 176.870 0.003 0.000 1.179 152 L CA -0.280 54.554 54.840 -0.010 0.000 0.828 152 L CB 0.518 42.574 42.059 -0.005 0.000 1.106 152 L HN 0.330 nan 8.230 nan 0.000 0.467 153 E N 1.543 121.745 120.200 0.003 0.000 2.384 153 E HA 0.180 4.536 4.350 0.010 0.000 0.266 153 E C -1.284 175.329 176.600 0.021 0.000 1.012 153 E CA -0.429 55.980 56.400 0.016 0.000 0.901 153 E CB 1.074 30.779 29.700 0.009 0.000 0.967 153 E HN 0.312 nan 8.360 nan 0.000 0.435 154 V N 6.214 126.148 119.914 0.033 0.000 2.313 154 V HA 0.218 4.344 4.120 0.010 0.000 0.278 154 V C -0.259 175.858 176.094 0.038 0.000 1.017 154 V CA -0.698 61.611 62.300 0.015 0.000 0.823 154 V CB 1.090 32.911 31.823 -0.004 0.000 1.010 154 V HN 0.579 nan 8.190 nan 0.000 0.443 155 K N 2.893 123.330 120.400 0.063 0.000 2.227 155 K HA 0.556 4.882 4.320 0.010 0.000 0.280 155 K C -0.248 176.440 176.600 0.146 0.000 1.041 155 K CA -0.208 56.167 56.287 0.148 0.000 0.905 155 K CB 1.477 34.106 32.500 0.216 0.000 1.068 155 K HN 0.554 nan 8.250 nan 0.000 0.470 156 S N 3.057 118.830 115.700 0.122 0.000 2.474 156 S HA 0.456 4.932 4.470 0.010 0.000 0.321 156 S C -1.108 173.566 174.600 0.124 0.000 1.080 156 S CA -0.828 57.382 58.200 0.017 0.000 1.106 156 S CB 0.146 63.345 63.200 -0.003 0.000 0.984 156 S HN 0.551 nan 8.310 nan 0.000 0.464 157 Y N -0.639 119.618 120.300 -0.071 0.000 2.609 157 Y HA 0.811 5.368 4.550 0.010 0.000 0.336 157 Y C -0.829 175.015 175.900 -0.093 0.000 1.129 157 Y CA -1.645 56.414 58.100 -0.068 0.000 1.040 157 Y CB 0.890 39.322 38.460 -0.046 0.000 1.310 157 Y HN 0.511 nan 8.280 nan 0.000 0.460 158 A N 3.370 126.216 122.820 0.043 0.000 2.412 158 A HA 0.677 5.003 4.320 0.010 0.000 0.334 158 A C -2.835 174.800 177.584 0.084 0.000 1.419 158 A CA -1.855 50.167 52.037 -0.026 0.000 0.930 158 A CB -0.436 18.520 19.000 -0.072 0.000 1.149 158 A HN 0.525 nan 8.150 nan 0.000 0.515 159 P HA 0.087 nan 4.420 nan 0.000 0.266 159 P C 0.455 177.794 177.300 0.065 0.000 1.195 159 P CA 0.195 63.388 63.100 0.156 0.000 0.768 159 P CB 0.788 32.580 31.700 0.154 0.000 0.838 160 S N 1.914 117.644 115.700 0.051 0.000 2.568 160 S HA 0.016 4.492 4.470 0.010 0.000 0.282 160 S C 1.217 175.832 174.600 0.025 0.000 1.338 160 S CA -0.250 57.966 58.200 0.027 0.000 1.045 160 S CB 0.232 63.443 63.200 0.017 0.000 0.873 160 S HN 0.281 nan 8.310 nan 0.000 0.516 161 K N 2.409 122.819 120.400 0.017 0.000 2.211 161 K HA -0.098 4.228 4.320 0.010 0.000 0.204 161 K C 2.054 178.662 176.600 0.013 0.000 1.047 161 K CA 1.026 57.321 56.287 0.014 0.000 0.935 161 K CB -0.017 32.489 32.500 0.011 0.000 0.728 161 K HN 0.415 nan 8.250 nan 0.000 0.452 162 K N 1.446 121.853 120.400 0.012 0.000 1.985 162 K HA -0.175 4.151 4.320 0.010 0.000 0.210 162 K C 2.018 178.625 176.600 0.012 0.000 1.047 162 K CA 1.840 58.133 56.287 0.009 0.000 0.932 162 K CB -0.063 32.440 32.500 0.005 0.000 0.716 162 K HN 0.437 nan 8.250 nan 0.000 0.439 163 E N 0.665 120.875 120.200 0.016 0.000 2.427 163 E HA -0.086 4.270 4.350 0.010 0.000 0.196 163 E C 2.047 178.671 176.600 0.040 0.000 1.028 163 E CA 0.261 56.674 56.400 0.022 0.000 0.864 163 E CB -0.227 29.482 29.700 0.014 0.000 0.813 163 E HN 0.203 nan 8.360 nan 0.000 0.514 164 L N 0.785 122.031 121.223 0.038 0.000 2.291 164 L HA -0.065 4.281 4.340 0.010 0.000 0.214 164 L C 2.051 178.936 176.870 0.025 0.000 1.120 164 L CA 1.014 55.876 54.840 0.037 0.000 0.799 164 L CB 0.024 42.098 42.059 0.025 0.000 0.925 164 L HN 0.077 nan 8.230 nan 0.000 0.446 165 K N -0.741 119.670 120.400 0.019 0.000 2.296 165 K HA -0.074 4.252 4.320 0.010 0.000 0.200 165 K C 1.479 178.088 176.600 0.014 0.000 1.048 165 K CA 0.494 56.789 56.287 0.014 0.000 0.966 165 K CB 0.222 32.728 32.500 0.010 0.000 0.754 165 K HN 0.006 nan 8.250 nan 0.000 0.466 166 K N 0.869 121.280 120.400 0.018 0.000 2.404 166 K HA 0.117 4.443 4.320 0.010 0.000 0.194 166 K C -0.231 176.384 176.600 0.025 0.000 1.023 166 K CA 0.100 56.397 56.287 0.017 0.000 1.094 166 K CB 0.506 33.013 32.500 0.011 0.000 0.841 166 K HN -0.100 nan 8.250 nan 0.000 0.523 167 V N 3.600 123.534 119.914 0.033 0.000 2.439 167 V HA 0.032 4.158 4.120 0.010 0.000 0.271 167 V C 0.332 176.438 176.094 0.021 0.000 1.040 167 V CA -0.120 62.204 62.300 0.040 0.000 1.002 167 V CB 0.585 32.436 31.823 0.046 0.000 1.000 167 V HN -0.025 nan 8.190 nan 0.000 0.477 168 K N 3.518 123.929 120.400 0.019 0.000 2.240 168 K HA 0.517 4.843 4.320 0.010 0.000 0.271 168 K C -0.081 176.517 176.600 -0.004 0.000 1.018 168 K CA -0.124 56.167 56.287 0.007 0.000 0.874 168 K CB 1.688 34.193 32.500 0.010 0.000 1.098 168 K HN 0.732 nan 8.250 nan 0.000 0.458 169 T N 1.141 115.686 114.554 -0.015 0.000 2.906 169 T HA 0.388 4.744 4.350 0.010 0.000 0.295 169 T C 0.639 175.314 174.700 -0.042 0.000 1.061 169 T CA -0.664 61.415 62.100 -0.035 0.000 1.000 169 T CB 1.256 70.102 68.868 -0.037 0.000 1.103 169 T HN 0.584 nan 8.240 nan 0.000 0.486 170 R N 0.817 121.272 120.500 -0.075 0.000 2.210 170 R HA 0.253 4.599 4.340 0.010 0.000 0.203 170 R C 0.612 176.872 176.300 -0.067 0.000 1.010 170 R CA 0.355 56.404 56.100 -0.086 0.000 1.008 170 R CB 0.336 30.527 30.300 -0.182 0.000 0.923 170 R HN 0.364 nan 8.270 nan 0.000 0.469 171 R N 0.543 121.006 120.500 -0.062 0.000 2.532 171 R HA 0.427 4.774 4.340 0.010 0.000 0.295 171 R C -0.683 175.604 176.300 -0.022 0.000 0.968 171 R CA -0.546 55.532 56.100 -0.036 0.000 0.916 171 R CB 1.787 32.067 30.300 -0.033 0.000 1.124 171 R HN 0.018 nan 8.270 nan 0.000 0.463 172 A N 3.660 126.474 122.820 -0.010 0.000 2.498 172 A HA 0.192 4.519 4.320 0.010 0.000 0.239 172 A C 0.187 177.770 177.584 -0.002 0.000 1.068 172 A CA -0.235 51.799 52.037 -0.004 0.000 0.766 172 A CB 0.145 19.145 19.000 0.001 0.000 1.003 172 A HN 0.612 nan 8.150 nan 0.000 0.497 173 L N 2.581 123.803 121.223 -0.002 0.000 2.436 173 L HA 0.314 4.660 4.340 0.010 0.000 0.265 173 L C -1.723 175.151 176.870 0.006 0.000 1.168 173 L CA -1.612 53.227 54.840 -0.001 0.000 0.815 173 L CB 0.073 42.128 42.059 -0.006 0.000 1.109 173 L HN 0.520 nan 8.230 nan 0.000 0.462 174 P HA 0.133 nan 4.420 nan 0.000 0.272 174 P C -1.251 176.057 177.300 0.014 0.000 1.223 174 P CA -0.450 62.660 63.100 0.017 0.000 0.784 174 P CB 0.390 32.104 31.700 0.025 0.000 0.923 175 K N 2.214 122.623 120.400 0.015 0.000 2.284 175 K HA 0.411 4.737 4.320 0.010 0.000 0.287 175 K C -0.243 176.368 176.600 0.018 0.000 1.081 175 K CA -0.061 56.234 56.287 0.014 0.000 0.910 175 K CB 0.426 32.934 32.500 0.013 0.000 1.088 175 K HN 0.522 nan 8.250 nan 0.000 0.478 176 T N -0.616 113.949 114.554 0.018 0.000 2.843 176 T HA 0.227 4.583 4.350 0.010 0.000 0.302 176 T C 0.247 174.960 174.700 0.021 0.000 1.232 176 T CA -0.849 61.265 62.100 0.023 0.000 1.009 176 T CB 1.665 70.549 68.868 0.027 0.000 1.254 176 T HN 0.292 nan 8.240 nan 0.000 0.504 177 D N 0.506 120.922 120.400 0.025 0.000 2.249 177 D HA 0.036 4.682 4.640 0.010 0.000 0.205 177 D C 0.470 176.786 176.300 0.028 0.000 0.962 177 D CA 0.736 54.751 54.000 0.025 0.000 0.860 177 D CB 0.418 41.235 40.800 0.028 0.000 0.955 177 D HN 0.620 nan 8.370 nan 0.000 0.505 178 E N 1.437 121.656 120.200 0.033 0.000 2.392 178 E HA 0.127 4.483 4.350 0.010 0.000 0.259 178 E C 0.224 176.836 176.600 0.020 0.000 1.108 178 E CA -0.251 56.170 56.400 0.035 0.000 0.916 178 E CB 0.555 30.284 29.700 0.049 0.000 0.989 178 E HN 0.214 nan 8.360 nan 0.000 0.432 179 E N 0.992 121.199 120.200 0.012 0.000 2.354 179 E HA 0.212 4.568 4.350 0.010 0.000 0.269 179 E C -0.735 175.849 176.600 -0.028 0.000 1.036 179 E CA -0.459 55.935 56.400 -0.009 0.000 0.876 179 E CB 0.476 30.164 29.700 -0.019 0.000 1.009 179 E HN 0.255 nan 8.360 nan 0.000 0.416 180 I N 3.242 123.792 120.570 -0.034 0.000 2.452 180 I HA 0.053 4.229 4.170 0.010 0.000 0.287 180 I C 0.534 176.587 176.117 -0.107 0.000 1.079 180 I CA 0.060 61.328 61.300 -0.053 0.000 1.387 180 I CB 0.314 38.289 38.000 -0.041 0.000 1.404 180 I HN 0.371 nan 8.210 nan 0.000 0.522 181 R N 7.024 127.438 120.500 -0.144 0.000 2.428 181 R HA 0.599 4.945 4.340 0.010 0.000 0.294 181 R C -0.744 175.401 176.300 -0.259 0.000 1.000 181 R CA -0.821 55.138 56.100 -0.234 0.000 0.960 181 R CB 1.693 31.818 30.300 -0.292 0.000 1.076 181 R HN 0.406 nan 8.270 nan 0.000 0.475 182 I N 2.502 122.808 120.570 -0.440 0.000 2.474 182 I HA 0.300 4.476 4.170 0.010 0.000 0.294 182 I C -0.178 175.615 176.117 -0.539 0.000 1.005 182 I CA -0.948 60.037 61.300 -0.524 0.000 1.113 182 I CB 2.067 39.601 38.000 -0.776 0.000 1.289 182 I HN 0.222 nan 8.210 nan 0.000 0.436 183 V N 5.812 125.518 119.914 -0.348 0.000 2.409 183 V HA 0.364 4.490 4.120 0.010 0.000 0.291 183 V C 0.010 175.979 176.094 -0.209 0.000 1.020 183 V CA -0.624 61.474 62.300 -0.337 0.000 0.848 183 V CB 1.858 33.346 31.823 -0.558 0.000 0.990 183 V HN 0.733 nan 8.190 nan 0.000 0.430 184 E N 5.184 125.314 120.200 -0.118 0.000 2.185 184 E HA 0.464 4.820 4.350 0.010 0.000 0.261 184 E C -1.015 175.577 176.600 -0.012 0.000 0.879 184 E CA -0.691 55.699 56.400 -0.016 0.000 0.756 184 E CB 1.357 31.125 29.700 0.113 0.000 1.152 184 E HN 0.679 nan 8.360 nan 0.000 0.416 185 I N 5.061 125.620 120.570 -0.019 0.000 2.329 185 I HA 0.071 4.247 4.170 0.010 0.000 0.295 185 I C 0.024 176.145 176.117 0.006 0.000 1.109 185 I CA -0.591 60.704 61.300 -0.009 0.000 1.297 185 I CB 0.847 38.844 38.000 -0.005 0.000 1.433 185 I HN 0.322 nan 8.210 nan 0.000 0.509 186 V N 7.262 127.182 119.914 0.011 0.000 2.475 186 V HA 0.077 4.204 4.120 0.010 0.000 0.292 186 V C 1.359 177.456 176.094 0.004 0.000 1.003 186 V CA 1.426 63.733 62.300 0.011 0.000 1.120 186 V CB -0.094 31.733 31.823 0.007 0.000 0.937 186 V HN 1.174 nan 8.190 nan 0.000 0.476 187 G N 3.772 112.576 108.800 0.006 0.000 2.213 187 G HA2 -0.250 3.716 3.960 0.010 0.000 0.236 187 G HA3 -0.250 3.716 3.960 0.010 0.000 0.236 187 G C 0.332 175.235 174.900 0.006 0.000 0.991 187 G CA 0.501 45.603 45.100 0.003 0.000 0.629 187 G HN 0.705 nan 8.290 nan 0.000 0.517 188 L N -0.337 120.891 121.223 0.008 0.000 2.614 188 L HA 0.715 5.061 4.340 0.010 0.000 0.185 188 L C 0.162 177.042 176.870 0.016 0.000 1.098 188 L CA 1.622 56.469 54.840 0.012 0.000 0.852 188 L CB 0.745 42.808 42.059 0.006 0.000 1.213 188 L HN 0.130 nan 8.230 nan 0.000 0.491 189 D N -1.015 119.388 120.400 0.004 0.000 2.661 189 D HA 0.531 5.178 4.640 0.010 0.000 0.228 189 D C -1.802 174.487 176.300 -0.019 0.000 1.210 189 D CA -0.163 53.829 54.000 -0.014 0.000 0.826 189 D CB 2.341 43.131 40.800 -0.017 0.000 1.542 189 D HN 0.090 nan 8.370 nan 0.000 0.447 190 L N 2.707 123.905 121.223 -0.042 0.000 2.611 190 L HA 0.514 4.861 4.340 0.010 0.000 0.263 190 L C -1.770 175.057 176.870 -0.072 0.000 0.969 190 L CA -0.446 54.368 54.840 -0.044 0.000 0.894 190 L CB 0.818 42.867 42.059 -0.017 0.000 1.229 190 L HN 0.337 nan 8.230 nan 0.000 0.416 191 N N 3.133 121.785 118.700 -0.080 0.000 2.262 191 N HA 0.588 5.334 4.740 0.010 0.000 0.295 191 N C -0.770 174.694 175.510 -0.076 0.000 1.161 191 N CA -0.637 52.362 53.050 -0.084 0.000 0.767 191 N CB 2.421 40.833 38.487 -0.125 0.000 1.499 191 N HN 0.564 nan 8.380 nan 0.000 0.476 192 A N 0.568 123.355 122.820 -0.054 0.000 2.409 192 A HA 0.452 4.778 4.320 0.010 0.000 0.267 192 A C -0.130 177.465 177.584 0.017 0.000 1.127 192 A CA -0.148 51.862 52.037 -0.045 0.000 0.795 192 A CB -0.271 18.714 19.000 -0.024 0.000 1.061 192 A HN 0.720 nan 8.150 nan 0.000 0.502 193 C N 2.377 121.682 119.300 0.008 0.000 2.891 193 C HA 0.439 4.905 4.460 0.010 0.000 0.342 193 C C 0.642 175.681 174.990 0.081 0.000 1.126 193 C CA -0.506 58.572 59.018 0.100 0.000 1.322 193 C CB 0.375 28.195 27.740 0.132 0.000 1.763 193 C HN 0.890 nan 8.230 nan 0.000 0.491 194 C N 3.443 122.861 119.300 0.196 0.000 2.673 194 C HA 0.361 4.828 4.460 0.010 0.000 0.274 194 C C 1.615 176.868 174.990 0.438 0.000 1.276 194 C CA 0.394 59.584 59.018 0.286 0.000 1.701 194 C CB -1.612 26.323 27.740 0.326 0.000 1.836 194 C HN 1.026 nan 8.230 nan 0.000 0.596 195 G N 0.404 109.374 108.800 0.283 0.000 2.634 195 G HA2 0.421 4.387 3.960 0.010 0.000 0.255 195 G HA3 0.421 4.387 3.960 0.010 0.000 0.255 195 G C -0.550 174.286 174.900 -0.107 0.000 1.205 195 G CA 0.047 45.191 45.100 0.073 0.000 0.884 195 G HN 0.150 nan 8.290 nan 0.000 0.549 196 V N 2.465 122.057 119.914 -0.538 0.000 2.328 196 V HA 0.282 4.408 4.120 0.010 0.000 0.278 196 V C -0.184 175.596 176.094 -0.523 0.000 1.021 196 V CA -0.512 61.482 62.300 -0.511 0.000 0.838 196 V CB 0.401 31.713 31.823 -0.851 0.000 0.999 196 V HN 0.671 nan 8.190 nan 0.000 0.447 197 H N 4.917 123.796 119.070 -0.318 0.000 2.567 197 H HA 0.441 5.003 4.556 0.010 0.000 0.345 197 H C -2.378 172.828 175.328 -0.202 0.000 1.169 197 H CA -1.967 53.904 56.048 -0.295 0.000 1.227 197 H CB 2.445 32.008 29.762 -0.332 0.000 1.607 197 H HN 0.373 nan 8.280 nan 0.000 0.534 198 P HA 0.103 nan 4.420 nan 0.000 0.271 198 P C 0.583 177.988 177.300 0.176 0.000 1.233 198 P CA -0.118 63.048 63.100 0.109 0.000 0.789 198 P CB 1.148 32.956 31.700 0.179 0.000 0.951 199 R N 0.418 121.128 120.500 0.350 0.000 2.317 199 R HA 0.118 4.464 4.340 0.010 0.000 0.208 199 R C 0.032 176.428 176.300 0.160 0.000 0.914 199 R CA 0.361 56.614 56.100 0.254 0.000 1.060 199 R CB -0.337 30.169 30.300 0.342 0.000 1.015 199 R HN 0.666 nan 8.270 nan 0.000 0.498 200 N N -2.729 116.069 118.700 0.163 0.000 2.610 200 N HA 0.009 4.755 4.740 0.010 0.000 0.264 200 N C 0.335 175.898 175.510 0.088 0.000 1.348 200 N CA -0.672 52.436 53.050 0.096 0.000 0.819 200 N CB 0.933 39.462 38.487 0.071 0.000 1.521 200 N HN -0.194 nan 8.380 nan 0.000 0.497 201 T N -3.127 111.459 114.554 0.053 0.000 2.951 201 T HA -0.082 4.275 4.350 0.010 0.000 0.268 201 T C 1.647 176.384 174.700 0.061 0.000 1.073 201 T CA 0.871 62.998 62.100 0.046 0.000 1.134 201 T CB -0.146 68.739 68.868 0.028 0.000 0.884 201 T HN 0.455 nan 8.240 nan 0.000 0.479 202 R N 1.940 122.477 120.500 0.062 0.000 2.127 202 R HA -0.065 4.281 4.340 0.010 0.000 0.238 202 R C 1.595 177.965 176.300 0.117 0.000 1.134 202 R CA 1.467 57.611 56.100 0.073 0.000 0.975 202 R CB -1.250 29.076 30.300 0.043 0.000 0.865 202 R HN 0.339 nan 8.270 nan 0.000 0.447 203 D N -0.496 119.999 120.400 0.159 0.000 2.311 203 D HA -0.121 4.525 4.640 0.010 0.000 0.212 203 D C 1.178 177.581 176.300 0.171 0.000 0.972 203 D CA 0.608 54.768 54.000 0.268 0.000 0.887 203 D CB 0.005 41.041 40.800 0.394 0.000 0.915 203 D HN 0.136 nan 8.370 nan 0.000 0.497 204 L N 0.088 121.357 121.223 0.077 0.000 2.291 204 L HA -0.082 4.264 4.340 0.010 0.000 0.214 204 L C 1.586 178.487 176.870 0.051 0.000 1.120 204 L CA 1.136 55.986 54.840 0.017 0.000 0.799 204 L CB -0.675 41.395 42.059 0.018 0.000 0.925 204 L HN 0.125 nan 8.230 nan 0.000 0.446 205 Q N -2.141 117.714 119.800 0.092 0.000 2.446 205 Q HA -0.288 4.059 4.340 0.010 0.000 0.184 205 Q C 0.335 176.385 176.000 0.083 0.000 2.887 205 Q CA 1.874 57.736 55.803 0.099 0.000 0.208 205 Q CB -1.262 27.540 28.738 0.105 0.000 0.206 205 Q HN 0.270 nan 8.270 nan 0.000 0.395 206 V N -0.397 119.559 119.914 0.069 0.000 3.147 206 V HA 0.736 4.862 4.120 0.010 0.000 0.299 206 V C -2.028 174.104 176.094 0.063 0.000 1.302 206 V CA -0.401 61.937 62.300 0.063 0.000 1.015 206 V CB 2.137 33.996 31.823 0.061 0.000 1.086 206 V HN 0.326 nan 8.190 nan 0.000 0.437 207 I N 4.479 125.085 120.570 0.061 0.000 2.498 207 I HA 0.617 4.793 4.170 0.010 0.000 0.290 207 I C -0.803 175.367 176.117 0.088 0.000 1.032 207 I CA -0.377 60.970 61.300 0.078 0.000 1.073 207 I CB 1.537 39.564 38.000 0.045 0.000 1.251 207 I HN 0.645 nan 8.210 nan 0.000 0.426 208 K N 7.827 128.304 120.400 0.128 0.000 2.376 208 K HA 0.545 4.871 4.320 0.010 0.000 0.257 208 K C -1.091 175.623 176.600 0.189 0.000 0.939 208 K CA -0.655 55.711 56.287 0.130 0.000 0.809 208 K CB 2.357 34.922 32.500 0.108 0.000 1.121 208 K HN 0.526 nan 8.250 nan 0.000 0.425 209 I N 3.967 124.653 120.570 0.193 0.000 2.396 209 I HA 0.106 4.282 4.170 0.010 0.000 0.289 209 I C 1.461 177.733 176.117 0.259 0.000 1.056 209 I CA -0.237 61.220 61.300 0.262 0.000 1.365 209 I CB 0.731 38.887 38.000 0.260 0.000 1.407 209 I HN 0.494 nan 8.210 nan 0.000 0.509 210 R N 5.703 126.344 120.500 0.236 0.000 2.075 210 R HA 0.190 4.536 4.340 0.010 0.000 0.220 210 R C 0.400 176.781 176.300 0.135 0.000 1.118 210 R CA 0.907 57.100 56.100 0.155 0.000 0.986 210 R CB 0.118 30.476 30.300 0.097 0.000 0.884 210 R HN 0.694 nan 8.270 nan 0.000 0.439 211 R N -1.368 119.241 120.500 0.182 0.000 2.741 211 R HA 0.337 4.683 4.340 0.010 0.000 0.276 211 R C -1.718 174.727 176.300 0.243 0.000 1.028 211 R CA -0.997 55.106 56.100 0.004 0.000 0.865 211 R CB 0.813 31.047 30.300 -0.110 0.000 1.268 211 R HN 0.079 nan 8.270 nan 0.000 0.475 212 W N 0.204 121.530 121.300 0.043 0.000 3.213 212 W HA 0.668 5.331 4.660 0.005 0.000 0.318 212 W C -1.456 175.085 176.519 0.036 0.000 1.248 212 W CA -0.725 56.643 57.345 0.038 0.000 1.187 212 W CB 1.143 30.619 29.460 0.025 0.000 1.403 212 W HN 0.992 nan 8.180 nan 0.000 0.556 213 E N 0.793 121.134 120.200 0.234 0.000 2.449 213 E HA 0.380 4.736 4.350 0.010 0.000 0.278 213 E C -1.450 175.272 176.600 0.203 0.000 0.992 213 E CA -1.329 55.169 56.400 0.163 0.000 0.807 213 E CB 2.091 31.835 29.700 0.073 0.000 1.350 213 E HN 0.466 nan 8.360 nan 0.000 0.462 214 K N 1.056 121.564 120.400 0.180 0.000 2.350 214 K HA 0.057 4.383 4.320 0.010 0.000 0.279 214 K C -1.078 175.617 176.600 0.158 0.000 1.027 214 K CA -0.154 56.233 56.287 0.167 0.000 0.969 214 K CB 0.486 33.073 32.500 0.145 0.000 0.954 214 K HN 0.543 nan 8.250 nan 0.000 0.474 215 H N 5.471 124.574 119.070 0.056 0.000 2.970 215 H HA 0.130 4.691 4.556 0.010 0.000 0.315 215 H C -0.167 175.175 175.328 0.024 0.000 0.992 215 H CA -0.074 55.993 56.048 0.031 0.000 1.363 215 H CB 0.439 30.214 29.762 0.021 0.000 1.532 215 H HN 0.817 nan 8.280 nan 0.000 0.514 216 K N 1.949 122.212 120.400 -0.227 0.000 1.804 216 K HA -0.318 4.008 4.320 0.010 0.000 0.138 216 K C 0.514 177.111 176.600 -0.005 0.000 0.925 216 K CA 2.007 58.224 56.287 -0.116 0.000 0.308 216 K CB -0.814 31.616 32.500 -0.118 0.000 0.710 216 K HN 0.493 nan 8.250 nan 0.000 0.806 217 N N 1.557 120.273 118.700 0.026 0.000 2.314 217 N HA 0.269 5.015 4.740 0.010 0.000 0.200 217 N C -0.436 175.109 175.510 0.059 0.000 1.135 217 N CA 0.772 53.846 53.050 0.041 0.000 0.835 217 N CB 0.794 39.300 38.487 0.031 0.000 0.989 217 N HN 0.441 nan 8.380 nan 0.000 0.478 218 A N -0.547 122.322 122.820 0.080 0.000 2.430 218 A HA 0.710 5.036 4.320 0.010 0.000 0.300 218 A C -0.428 177.206 177.584 0.084 0.000 1.124 218 A CA -0.501 51.577 52.037 0.069 0.000 0.766 218 A CB 1.002 20.046 19.000 0.073 0.000 1.328 218 A HN 0.027 nan 8.150 nan 0.000 0.424 219 T N 1.400 115.969 114.554 0.024 0.000 2.753 219 T HA 0.397 4.754 4.350 0.010 0.000 0.297 219 T C 0.102 174.826 174.700 0.040 0.000 0.981 219 T CA -0.180 61.942 62.100 0.036 0.000 0.956 219 T CB 0.285 69.107 68.868 -0.078 0.000 0.936 219 T HN 0.587 nan 8.240 nan 0.000 0.463 220 R N 4.231 124.797 120.500 0.111 0.000 2.242 220 R HA 0.383 4.729 4.340 0.010 0.000 0.334 220 R C -0.663 175.733 176.300 0.160 0.000 1.071 220 R CA -0.261 55.897 56.100 0.097 0.000 0.922 220 R CB -0.030 30.311 30.300 0.069 0.000 1.023 220 R HN 0.607 nan 8.270 nan 0.000 0.458 221 I N 4.142 124.809 120.570 0.162 0.000 2.330 221 I HA 0.181 4.357 4.170 0.010 0.000 0.289 221 I C 0.034 176.317 176.117 0.276 0.000 1.001 221 I CA -0.550 60.899 61.300 0.248 0.000 1.193 221 I CB 1.754 39.870 38.000 0.194 0.000 1.345 221 I HN 0.547 nan 8.210 nan 0.000 0.461 222 E N 6.369 126.720 120.200 0.251 0.000 2.289 222 E HA 0.302 4.659 4.350 0.010 0.000 0.278 222 E C -1.366 175.377 176.600 0.240 0.000 1.032 222 E CA -0.251 56.252 56.400 0.171 0.000 0.854 222 E CB 1.137 30.894 29.700 0.096 0.000 1.046 222 E HN 0.465 nan 8.360 nan 0.000 0.409 223 Y N -0.087 120.280 120.300 0.111 0.000 2.609 223 Y HA 0.681 5.237 4.550 0.009 0.000 0.342 223 Y C -1.165 174.775 175.900 0.067 0.000 1.058 223 Y CA -1.343 56.817 58.100 0.100 0.000 1.055 223 Y CB 0.902 39.427 38.460 0.108 0.000 1.292 223 Y HN 0.156 nan 8.280 nan 0.000 0.476 224 V N -0.467 119.569 119.914 0.203 0.000 2.709 224 V HA 1.026 5.152 4.120 0.010 0.000 0.308 224 V C -0.583 175.640 176.094 0.214 0.000 1.062 224 V CA -0.711 61.655 62.300 0.110 0.000 0.901 224 V CB 0.839 32.690 31.823 0.046 0.000 1.003 224 V HN 1.415 nan 8.190 nan 0.000 0.425 225 A N 2.431 125.351 122.820 0.167 0.000 2.384 225 A HA 1.052 5.378 4.320 0.010 0.000 0.312 225 A C 0.762 178.368 177.584 0.035 0.000 1.113 225 A CA 0.059 52.165 52.037 0.114 0.000 0.779 225 A CB 1.202 20.275 19.000 0.122 0.000 1.307 225 A HN 2.776 nan 8.150 nan 0.000 0.436 226 G N 1.349 110.164 108.800 0.025 0.000 2.556 226 G HA2 -0.336 3.630 3.960 0.010 0.000 0.283 226 G HA3 -0.336 3.630 3.960 0.010 0.000 0.283 226 G C 0.701 175.625 174.900 0.041 0.000 1.177 226 G CA 0.531 45.640 45.100 0.016 0.000 0.978 226 G HN 1.011 nan 8.290 nan 0.000 0.554 227 N N 0.995 119.719 118.700 0.041 0.000 2.396 227 N HA -0.054 4.692 4.740 0.010 0.000 0.180 227 N C 2.177 177.707 175.510 0.034 0.000 1.028 227 N CA 1.176 54.258 53.050 0.054 0.000 0.893 227 N CB -0.099 38.430 38.487 0.071 0.000 0.967 227 N HN 0.550 nan 8.380 nan 0.000 0.440 228 R N 0.939 121.450 120.500 0.017 0.000 2.148 228 R HA 0.065 4.411 4.340 0.010 0.000 0.227 228 R C 1.930 178.245 176.300 0.026 0.000 1.103 228 R CA 0.985 57.091 56.100 0.011 0.000 0.983 228 R CB -0.117 30.178 30.300 -0.009 0.000 0.874 228 R HN 0.179 nan 8.270 nan 0.000 0.451 229 A N 0.823 123.667 122.820 0.039 0.000 2.169 229 A HA 0.062 4.388 4.320 0.010 0.000 0.212 229 A C 1.106 178.718 177.584 0.046 0.000 1.153 229 A CA 0.333 52.401 52.037 0.051 0.000 0.756 229 A CB -0.000 19.039 19.000 0.065 0.000 0.813 229 A HN 0.137 nan 8.150 nan 0.000 0.471 230 V N 0.000 119.940 119.914 0.043 0.000 2.409 230 V HA 0.000 4.126 4.120 0.010 0.000 0.244 230 V CA 0.000 62.325 62.300 0.041 0.000 1.235 230 V CB 0.000 31.851 31.823 0.046 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556