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 2x7v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKIGAHMPI SKGFDRVPQD TVNIGGNSFQ IFPHNARSWS AKLPSDEAAT DATA SEQUENCE KFKREMKKHG IDWENAFCHS GYLINLASPK DDIWQKSVEL LKKEVEICRK DATA SEQUENCE LGIRYLNIHP GSHLGTGEEE GIDRIVRGLN EVLNNTEGVV ILLENVSQKG DATA SEQUENCE GNIGYKLEQL KKIRDLVDQR DRVAITYDTC HGFDSGYDIT KKEGVEALLN DATA SEQUENCE EIESLFGLER LKMIHLNDSK YPLGAAKDRH ERIGSGFIGE EGFAVFFSFK DATA SEQUENCE EIQEVPWILE TPGGNEEHAE DIKKVFEIIE KFGIEV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.201 176.300 -0.165 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.074 0.000 1.302 2 I N 3.211 123.673 120.570 -0.179 0.000 2.598 2 I HA 0.202 4.372 4.170 -0.001 0.000 0.284 2 I C -0.025 175.890 176.117 -0.336 0.000 1.140 2 I CA 0.389 61.452 61.300 -0.396 0.000 1.420 2 I CB 0.513 38.302 38.000 -0.352 0.000 1.387 2 I HN 0.757 nan 8.210 nan 0.000 0.553 3 K N 7.373 127.473 120.400 -0.500 0.000 2.316 3 K HA 0.627 4.947 4.320 -0.001 0.000 0.267 3 K C -0.586 175.812 176.600 -0.337 0.000 1.025 3 K CA -0.358 55.743 56.287 -0.310 0.000 0.896 3 K CB 2.005 34.368 32.500 -0.228 0.000 1.124 3 K HN 0.506 nan 8.250 nan 0.000 0.451 4 I N 1.071 121.549 120.570 -0.153 0.000 2.802 4 I HA 0.677 4.846 4.170 -0.001 0.000 0.298 4 I C -0.665 175.467 176.117 0.026 0.000 1.176 4 I CA -0.254 61.010 61.300 -0.060 0.000 1.025 4 I CB 2.020 39.968 38.000 -0.087 0.000 1.243 4 I HN 0.727 nan 8.210 nan 0.000 0.424 5 G N 4.048 112.881 108.800 0.056 0.000 2.500 5 G HA2 0.812 4.772 3.960 -0.001 0.000 0.299 5 G HA3 0.812 4.772 3.960 -0.001 0.000 0.299 5 G C -2.103 172.812 174.900 0.025 0.000 1.242 5 G CA -0.017 45.125 45.100 0.069 0.000 0.859 5 G HN 1.000 nan 8.290 nan 0.000 0.481 6 A N -1.370 121.455 122.820 0.007 0.000 2.593 6 A HA 0.703 5.023 4.320 -0.001 0.000 0.290 6 A C -0.932 176.614 177.584 -0.064 0.000 1.126 6 A CA -0.580 51.369 52.037 -0.147 0.000 0.695 6 A CB 1.102 19.855 19.000 -0.411 0.000 1.290 6 A HN 1.082 nan 8.150 nan 0.000 0.414 7 H N 2.106 121.050 119.070 -0.210 0.000 3.046 7 H HA 0.246 4.802 4.556 -0.001 0.000 0.303 7 H C -0.721 174.552 175.328 -0.092 0.000 1.002 7 H CA 0.588 56.547 56.048 -0.149 0.000 1.460 7 H CB 0.283 29.900 29.762 -0.241 0.000 1.493 7 H HN 0.436 nan 8.280 nan 0.000 0.559 8 M N 6.882 126.337 119.600 -0.241 0.000 2.404 8 M HA 0.316 4.795 4.480 -0.001 0.000 0.338 8 M C -2.279 173.979 176.300 -0.069 0.000 1.150 8 M CA -2.764 52.481 55.300 -0.092 0.000 1.016 8 M CB 0.928 33.437 32.600 -0.151 0.000 1.672 8 M HN 0.421 nan 8.290 nan 0.000 0.448 9 P HA 0.276 nan 4.420 nan 0.000 0.275 9 P C 0.363 177.641 177.300 -0.037 0.000 1.228 9 P CA -0.191 62.935 63.100 0.043 0.000 0.786 9 P CB 0.363 32.089 31.700 0.043 0.000 0.927 10 I N -1.245 119.296 120.570 -0.048 0.000 4.081 10 I HA 0.110 4.279 4.170 -0.001 0.000 0.333 10 I C 1.256 177.240 176.117 -0.221 0.000 1.413 10 I CA -0.020 61.164 61.300 -0.194 0.000 1.110 10 I CB -0.153 37.666 38.000 -0.303 0.000 1.082 10 I HN 0.136 nan 8.210 nan 0.000 0.402 11 S N 1.344 116.981 115.700 -0.105 0.000 2.447 11 S HA -0.007 4.462 4.470 -0.001 0.000 0.233 11 S C 1.557 176.102 174.600 -0.091 0.000 1.006 11 S CA 0.626 58.774 58.200 -0.087 0.000 0.957 11 S CB -0.446 62.734 63.200 -0.034 0.000 0.773 11 S HN 0.583 nan 8.310 nan 0.000 0.507 12 K N 1.325 121.672 120.400 -0.089 0.000 2.372 12 K HA 0.404 4.724 4.320 -0.001 0.000 0.200 12 K C 0.533 177.085 176.600 -0.080 0.000 1.022 12 K CA 0.294 56.541 56.287 -0.067 0.000 1.125 12 K CB 0.566 33.041 32.500 -0.041 0.000 0.855 12 K HN 0.502 nan 8.250 nan 0.000 0.524 13 G N 0.611 109.318 108.800 -0.155 0.000 2.697 13 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.684 13 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.684 13 G C -0.117 174.687 174.900 -0.160 0.000 1.274 13 G CA -1.045 43.957 45.100 -0.163 0.000 0.806 13 G HN -0.033 nan 8.290 nan 0.000 0.644 14 F N 0.909 120.858 119.950 -0.003 0.000 2.161 14 F HA -0.069 4.457 4.527 -0.001 0.000 0.300 14 F C 2.743 178.634 175.800 0.153 0.000 1.089 14 F CA 2.054 60.034 58.000 -0.034 0.000 1.282 14 F CB -0.051 38.829 39.000 -0.200 0.000 1.010 14 F HN 0.682 nan 8.300 nan 0.000 0.485 15 D N 0.242 120.851 120.400 0.349 0.000 2.310 15 D HA -0.158 4.481 4.640 -0.001 0.000 0.212 15 D C 1.775 178.164 176.300 0.148 0.000 0.965 15 D CA 0.699 54.878 54.000 0.298 0.000 0.879 15 D CB -0.498 40.435 40.800 0.222 0.000 0.921 15 D HN 0.323 nan 8.370 nan 0.000 0.510 16 R N 0.358 120.906 120.500 0.080 0.000 2.236 16 R HA 0.064 4.403 4.340 -0.001 0.000 0.208 16 R C 2.372 178.641 176.300 -0.051 0.000 1.036 16 R CA 0.129 56.235 56.100 0.010 0.000 1.001 16 R CB 0.061 30.354 30.300 -0.012 0.000 0.896 16 R HN 0.098 nan 8.270 nan 0.000 0.464 17 V N 1.710 121.583 119.914 -0.068 0.000 2.295 17 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 17 V C -0.916 174.976 176.094 -0.336 0.000 1.049 17 V CA 1.841 63.991 62.300 -0.249 0.000 1.024 17 V CB -0.903 30.682 31.823 -0.397 0.000 0.648 17 V HN 0.191 nan 8.190 nan 0.000 0.447 18 P HA -0.186 nan 4.420 nan 0.000 0.215 18 P C 1.720 178.791 177.300 -0.382 0.000 1.157 18 P CA 1.389 64.361 63.100 -0.213 0.000 0.868 18 P CB 0.003 31.661 31.700 -0.070 0.000 0.788 19 Q N 0.179 119.735 119.800 -0.406 0.000 2.050 19 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 19 Q C 1.669 177.502 176.000 -0.278 0.000 0.980 19 Q CA 1.926 57.426 55.803 -0.505 0.000 0.840 19 Q CB -1.186 27.456 28.738 -0.160 0.000 0.898 19 Q HN 0.122 nan 8.270 nan 0.000 0.424 20 D N -0.941 119.353 120.400 -0.176 0.000 2.144 20 D HA -0.120 4.519 4.640 -0.001 0.000 0.199 20 D C 1.665 177.908 176.300 -0.095 0.000 0.984 20 D CA 1.688 55.621 54.000 -0.110 0.000 0.834 20 D CB -0.329 40.418 40.800 -0.088 0.000 0.955 20 D HN 0.318 nan 8.370 nan 0.000 0.465 21 T N 0.393 114.873 114.554 -0.123 0.000 2.708 21 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 21 T C 2.129 176.801 174.700 -0.046 0.000 1.037 21 T CA 1.440 63.514 62.100 -0.044 0.000 1.146 21 T CB -0.277 68.614 68.868 0.037 0.000 0.865 21 T HN 0.147 nan 8.240 nan 0.000 0.435 22 V N 1.568 121.406 119.914 -0.127 0.000 2.667 22 V HA -0.052 4.067 4.120 -0.001 0.000 0.252 22 V C 1.828 177.885 176.094 -0.062 0.000 1.065 22 V CA 1.543 63.786 62.300 -0.094 0.000 1.083 22 V CB -0.691 31.063 31.823 -0.116 0.000 0.692 22 V HN 0.289 nan 8.190 nan 0.000 0.468 23 N N 1.480 120.135 118.700 -0.075 0.000 2.381 23 N HA -0.013 4.727 4.740 -0.001 0.000 0.182 23 N C 1.582 177.088 175.510 -0.005 0.000 1.025 23 N CA 2.027 55.055 53.050 -0.037 0.000 0.888 23 N CB -0.450 38.013 38.487 -0.040 0.000 0.965 23 N HN 0.890 nan 8.380 nan 0.000 0.438 24 I N -4.607 115.968 120.570 0.008 0.000 3.883 24 I HA 0.384 4.553 4.170 -0.001 0.000 0.326 24 I C 0.821 176.973 176.117 0.059 0.000 1.283 24 I CA 0.079 61.404 61.300 0.042 0.000 1.161 24 I CB -0.021 38.019 38.000 0.067 0.000 1.012 24 I HN -0.037 nan 8.210 nan 0.000 0.421 25 G N 1.213 110.037 108.800 0.041 0.000 2.149 25 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.235 25 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.235 25 G C 0.269 175.222 174.900 0.087 0.000 1.018 25 G CA -0.176 44.957 45.100 0.055 0.000 0.728 25 G HN 0.884 nan 8.290 nan 0.000 0.508 26 G N -0.656 108.182 108.800 0.063 0.000 2.597 26 G HA2 0.684 4.643 3.960 -0.001 0.000 0.317 26 G HA3 0.684 4.643 3.960 -0.001 0.000 0.317 26 G C 0.244 175.170 174.900 0.045 0.000 1.230 26 G CA 0.072 45.215 45.100 0.071 0.000 0.996 26 G HN 0.966 nan 8.290 nan 0.000 0.490 27 N N -1.908 116.815 118.700 0.037 0.000 2.217 27 N HA 0.215 4.955 4.740 -0.001 0.000 0.239 27 N C -0.389 175.115 175.510 -0.011 0.000 1.330 27 N CA -0.368 52.687 53.050 0.008 0.000 0.838 27 N CB 1.060 39.536 38.487 -0.018 0.000 1.287 27 N HN 0.265 nan 8.380 nan 0.000 0.498 28 S N -0.019 115.701 115.700 0.033 0.000 2.588 28 S HA 0.842 5.311 4.470 -0.001 0.000 0.275 28 S C -1.581 173.093 174.600 0.124 0.000 1.130 28 S CA -0.809 57.388 58.200 -0.005 0.000 0.855 28 S CB 1.516 64.744 63.200 0.046 0.000 1.116 28 S HN 0.355 nan 8.310 nan 0.000 0.472 29 F N -0.402 119.615 119.950 0.113 0.000 2.807 29 F HA 0.732 5.258 4.527 -0.001 0.000 0.316 29 F C -1.328 174.579 175.800 0.178 0.000 1.162 29 F CA -0.919 57.132 58.000 0.086 0.000 0.910 29 F CB 1.306 40.314 39.000 0.013 0.000 1.314 29 F HN 0.594 nan 8.300 nan 0.000 0.454 30 Q N 2.301 122.326 119.800 0.375 0.000 2.397 30 Q HA 0.852 5.192 4.340 -0.001 0.000 0.275 30 Q C -1.628 174.304 176.000 -0.113 0.000 1.090 30 Q CA -0.963 54.978 55.803 0.230 0.000 0.809 30 Q CB 3.144 31.976 28.738 0.158 0.000 1.362 30 Q HN 0.895 nan 8.270 nan 0.000 0.431 31 I N -1.673 118.844 120.570 -0.088 0.000 3.095 31 I HA 0.549 4.718 4.170 -0.001 0.000 0.310 31 I C -1.132 174.915 176.117 -0.117 0.000 1.196 31 I CA -1.250 59.876 61.300 -0.291 0.000 0.985 31 I CB 1.469 39.500 38.000 0.051 0.000 1.250 31 I HN 0.417 nan 8.210 nan 0.000 0.446 32 F N 2.273 122.290 119.950 0.112 0.000 2.418 32 F HA 0.408 4.935 4.527 -0.001 0.000 0.341 32 F C -1.592 174.286 175.800 0.131 0.000 1.120 32 F CA -1.905 56.170 58.000 0.125 0.000 1.232 32 F CB 0.208 39.239 39.000 0.053 0.000 1.175 32 F HN 0.335 nan 8.300 nan 0.000 0.569 33 P HA 0.003 nan 4.420 nan 0.000 0.236 33 P C -1.123 176.412 177.300 0.392 0.000 1.177 33 P CA 1.078 64.337 63.100 0.266 0.000 0.773 33 P CB -0.091 31.745 31.700 0.227 0.000 0.878 34 H N -5.431 113.817 119.070 0.297 0.000 2.935 34 H HA 0.428 4.983 4.556 -0.001 0.000 0.297 34 H C -0.781 174.581 175.328 0.057 0.000 1.423 34 H CA -0.897 55.252 56.048 0.168 0.000 1.161 34 H CB -0.512 29.314 29.762 0.106 0.000 1.841 34 H HN -0.414 nan 8.280 nan 0.000 0.506 35 N N -0.075 118.733 118.700 0.180 0.000 2.467 35 N HA 0.427 5.166 4.740 -0.001 0.000 0.278 35 N C -0.560 175.005 175.510 0.092 0.000 1.306 35 N CA 0.216 53.304 53.050 0.063 0.000 0.905 35 N CB 1.136 39.626 38.487 0.005 0.000 1.236 35 N HN 0.804 nan 8.380 nan 0.000 0.509 36 A N 0.308 123.271 122.820 0.238 0.000 2.445 36 A HA 0.218 4.537 4.320 -0.001 0.000 0.242 36 A C 1.348 178.896 177.584 -0.059 0.000 1.075 36 A CA -0.041 52.007 52.037 0.018 0.000 0.777 36 A CB 0.750 19.651 19.000 -0.166 0.000 1.013 36 A HN 0.173 nan 8.150 nan 0.000 0.493 37 R N 0.660 121.104 120.500 -0.095 0.000 2.246 37 R HA 0.104 4.443 4.340 -0.001 0.000 0.199 37 R C 0.810 176.977 176.300 -0.222 0.000 0.984 37 R CA 1.034 57.060 56.100 -0.124 0.000 1.015 37 R CB 0.040 30.295 30.300 -0.075 0.000 0.930 37 R HN 0.722 nan 8.270 nan 0.000 0.475 38 S N -2.000 113.553 115.700 -0.244 0.000 3.605 38 S HA 0.205 4.674 4.470 -0.001 0.000 0.301 38 S C -0.543 173.827 174.600 -0.383 0.000 1.083 38 S CA -0.733 57.254 58.200 -0.356 0.000 1.109 38 S CB -0.112 63.001 63.200 -0.146 0.000 1.364 38 S HN 0.230 nan 8.310 nan 0.000 0.758 39 W N 1.765 123.013 121.300 -0.087 0.000 3.139 39 W HA 0.446 5.106 4.660 -0.001 0.000 0.260 39 W C 0.600 177.051 176.519 -0.113 0.000 1.312 39 W CA -0.265 57.024 57.345 -0.094 0.000 1.606 39 W CB 0.238 29.659 29.460 -0.066 0.000 1.118 39 W HN 0.187 nan 8.180 nan 0.000 0.675 40 S N 0.417 116.144 115.700 0.044 0.000 2.475 40 S HA 0.773 5.243 4.470 -0.001 0.000 0.298 40 S C -0.263 174.254 174.600 -0.139 0.000 1.119 40 S CA -0.728 57.457 58.200 -0.026 0.000 1.085 40 S CB 1.442 64.642 63.200 0.000 0.000 1.028 40 S HN 0.006 nan 8.310 nan 0.000 0.489 41 A N 3.166 125.878 122.820 -0.181 0.000 2.414 41 A HA 0.670 4.989 4.320 -0.001 0.000 0.306 41 A C -0.712 176.810 177.584 -0.104 0.000 1.054 41 A CA -0.930 50.951 52.037 -0.260 0.000 0.724 41 A CB 0.965 19.575 19.000 -0.650 0.000 1.267 41 A HN 0.720 nan 8.150 nan 0.000 0.418 42 K N 1.102 121.477 120.400 -0.041 0.000 2.202 42 K HA 0.472 4.791 4.320 -0.001 0.000 0.264 42 K C -0.519 176.111 176.600 0.049 0.000 1.010 42 K CA -0.160 56.134 56.287 0.012 0.000 0.940 42 K CB 0.720 33.238 32.500 0.031 0.000 0.983 42 K HN 0.592 nan 8.250 nan 0.000 0.475 43 L N 3.029 124.280 121.223 0.047 0.000 2.436 43 L HA 0.231 4.570 4.340 -0.001 0.000 0.265 43 L C -1.905 175.023 176.870 0.097 0.000 1.168 43 L CA -2.097 52.779 54.840 0.060 0.000 0.815 43 L CB 0.251 42.330 42.059 0.034 0.000 1.109 43 L HN 0.402 nan 8.230 nan 0.000 0.462 44 P HA 0.056 nan 4.420 nan 0.000 0.269 44 P C -0.603 176.755 177.300 0.096 0.000 1.209 44 P CA -0.436 62.760 63.100 0.159 0.000 0.776 44 P CB 0.573 32.333 31.700 0.100 0.000 0.876 45 S N 0.950 116.712 115.700 0.102 0.000 2.580 45 S HA 0.020 4.490 4.470 -0.001 0.000 0.266 45 S C 0.814 175.457 174.600 0.070 0.000 1.354 45 S CA -0.212 58.032 58.200 0.073 0.000 1.008 45 S CB 0.267 63.508 63.200 0.070 0.000 0.898 45 S HN 0.369 nan 8.310 nan 0.000 0.555 46 D N 0.783 121.215 120.400 0.054 0.000 2.123 46 D HA -0.120 4.519 4.640 -0.001 0.000 0.196 46 D C 1.789 178.130 176.300 0.068 0.000 0.992 46 D CA 1.687 55.718 54.000 0.051 0.000 0.833 46 D CB -0.461 40.362 40.800 0.037 0.000 0.954 46 D HN 0.800 nan 8.370 nan 0.000 0.455 47 E N 1.045 121.285 120.200 0.068 0.000 2.058 47 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 47 E C 1.896 178.559 176.600 0.105 0.000 0.997 47 E CA 1.698 58.143 56.400 0.075 0.000 0.801 47 E CB -0.390 29.348 29.700 0.064 0.000 0.746 47 E HN 0.172 nan 8.360 nan 0.000 0.450 48 A N 0.596 123.491 122.820 0.126 0.000 1.898 48 A HA 0.059 4.378 4.320 -0.001 0.000 0.216 48 A C 2.439 180.156 177.584 0.221 0.000 1.181 48 A CA 1.956 54.103 52.037 0.183 0.000 0.620 48 A CB -0.986 18.145 19.000 0.218 0.000 0.819 48 A HN 0.382 nan 8.150 nan 0.000 0.442 49 A N -0.937 121.981 122.820 0.163 0.000 1.933 49 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 49 A C 2.297 180.018 177.584 0.227 0.000 1.175 49 A CA 2.323 54.462 52.037 0.169 0.000 0.628 49 A CB -1.234 17.817 19.000 0.085 0.000 0.814 49 A HN 0.419 nan 8.150 nan 0.000 0.444 50 T N -0.200 114.448 114.554 0.157 0.000 2.708 50 T HA -0.123 4.227 4.350 -0.001 0.000 0.266 50 T C 1.964 176.750 174.700 0.145 0.000 1.037 50 T CA 1.646 63.824 62.100 0.130 0.000 1.146 50 T CB -0.183 68.736 68.868 0.085 0.000 0.865 50 T HN 0.512 nan 8.240 nan 0.000 0.435 51 K N 0.141 120.636 120.400 0.157 0.000 2.063 51 K HA -0.100 4.219 4.320 -0.001 0.000 0.208 51 K C 2.024 178.741 176.600 0.195 0.000 1.048 51 K CA 1.382 57.761 56.287 0.152 0.000 0.928 51 K CB -0.379 32.211 32.500 0.150 0.000 0.713 51 K HN 0.292 nan 8.250 nan 0.000 0.442 52 F N 2.408 122.435 119.950 0.128 0.000 2.069 52 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 52 F C 1.875 177.776 175.800 0.167 0.000 1.113 52 F CA 1.685 59.771 58.000 0.144 0.000 1.214 52 F CB -0.118 38.975 39.000 0.156 0.000 0.978 52 F HN -0.145 nan 8.300 nan 0.000 0.474 53 K N -0.154 120.312 120.400 0.110 0.000 2.103 53 K HA -0.232 4.087 4.320 -0.001 0.000 0.207 53 K C 2.361 178.987 176.600 0.043 0.000 1.048 53 K CA 1.660 58.015 56.287 0.114 0.000 0.930 53 K CB -0.312 32.315 32.500 0.210 0.000 0.716 53 K HN 0.285 nan 8.250 nan 0.000 0.444 54 R N 1.069 121.590 120.500 0.035 0.000 2.075 54 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 54 R C 1.815 178.096 176.300 -0.032 0.000 1.126 54 R CA 1.226 57.334 56.100 0.013 0.000 0.963 54 R CB 0.146 30.462 30.300 0.027 0.000 0.858 54 R HN 0.099 nan 8.270 nan 0.000 0.435 55 E N 0.262 120.438 120.200 -0.039 0.000 2.150 55 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 55 E C 2.015 178.577 176.600 -0.063 0.000 0.985 55 E CA 0.936 57.323 56.400 -0.022 0.000 0.814 55 E CB -0.053 29.673 29.700 0.044 0.000 0.752 55 E HN 0.376 nan 8.360 nan 0.000 0.466 56 M N 0.608 120.067 119.600 -0.234 0.000 2.067 56 M HA -0.160 4.319 4.480 -0.001 0.000 0.260 56 M C 2.306 178.509 176.300 -0.161 0.000 1.069 56 M CA 1.353 56.459 55.300 -0.324 0.000 1.117 56 M CB -0.864 31.342 32.600 -0.657 0.000 1.334 56 M HN 0.007 nan 8.290 nan 0.000 0.407 57 K N 0.648 121.012 120.400 -0.061 0.000 2.009 57 K HA -0.225 4.095 4.320 -0.001 0.000 0.210 57 K C 2.129 178.685 176.600 -0.074 0.000 1.049 57 K CA 1.767 58.043 56.287 -0.018 0.000 0.929 57 K CB -0.171 32.341 32.500 0.021 0.000 0.714 57 K HN 0.167 nan 8.250 nan 0.000 0.440 58 K N -0.260 120.064 120.400 -0.126 0.000 2.074 58 K HA -0.204 4.116 4.320 -0.001 0.000 0.209 58 K C 1.439 177.845 176.600 -0.322 0.000 1.048 58 K CA 1.701 57.841 56.287 -0.245 0.000 0.926 58 K CB -0.099 32.188 32.500 -0.354 0.000 0.713 58 K HN 0.398 nan 8.250 nan 0.000 0.444 59 H N -1.238 117.791 119.070 -0.068 0.000 2.551 59 H HA 0.124 4.680 4.556 -0.001 0.000 0.271 59 H C 0.858 176.142 175.328 -0.073 0.000 0.984 59 H CA 0.706 56.715 56.048 -0.065 0.000 1.164 59 H CB 0.693 30.416 29.762 -0.065 0.000 1.437 59 H HN 0.550 nan 8.280 nan 0.000 0.550 60 G N 1.915 110.707 108.800 -0.012 0.000 2.258 60 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.274 60 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.274 60 G C 0.343 175.203 174.900 -0.068 0.000 1.021 60 G CA 0.028 45.108 45.100 -0.035 0.000 0.798 60 G HN 0.254 nan 8.290 nan 0.000 0.507 61 I N 0.713 121.213 120.570 -0.116 0.000 2.668 61 I HA 0.084 4.253 4.170 -0.001 0.000 0.285 61 I C 0.736 176.668 176.117 -0.308 0.000 1.168 61 I CA -0.586 60.598 61.300 -0.194 0.000 1.424 61 I CB 0.494 38.371 38.000 -0.206 0.000 1.377 61 I HN 0.121 nan 8.210 nan 0.000 0.560 62 D N 5.513 125.780 120.400 -0.220 0.000 2.390 62 D HA -0.041 4.598 4.640 -0.001 0.000 0.249 62 D C 0.629 176.786 176.300 -0.238 0.000 1.144 62 D CA -0.073 53.833 54.000 -0.157 0.000 0.880 62 D CB 0.615 41.362 40.800 -0.087 0.000 1.182 62 D HN 0.383 nan 8.370 nan 0.000 0.451 63 W N 1.913 123.149 121.300 -0.106 0.000 2.525 63 W HA -0.037 4.623 4.660 -0.000 0.000 0.259 63 W C 1.903 178.325 176.519 -0.162 0.000 1.253 63 W CA -0.146 57.117 57.345 -0.136 0.000 1.262 63 W CB 0.280 29.678 29.460 -0.103 0.000 1.122 63 W HN 0.455 nan 8.180 nan 0.000 0.607 64 E N -0.132 120.110 120.200 0.069 0.000 2.427 64 E HA -0.077 4.273 4.350 -0.001 0.000 0.196 64 E C 0.833 177.325 176.600 -0.180 0.000 1.028 64 E CA 0.731 57.169 56.400 0.063 0.000 0.864 64 E CB -0.283 29.472 29.700 0.091 0.000 0.813 64 E HN 0.361 nan 8.360 nan 0.000 0.514 65 N N 0.090 118.617 118.700 -0.289 0.000 2.235 65 N HA 0.122 4.861 4.740 -0.001 0.000 0.209 65 N C -0.456 174.650 175.510 -0.673 0.000 1.122 65 N CA 0.066 52.917 53.050 -0.332 0.000 0.845 65 N CB 1.010 39.387 38.487 -0.184 0.000 1.004 65 N HN -0.039 nan 8.380 nan 0.000 0.499 66 A N 0.478 122.742 122.820 -0.927 0.000 2.287 66 A HA 0.728 5.047 4.320 -0.001 0.000 0.317 66 A C -1.032 176.101 177.584 -0.752 0.000 1.220 66 A CA -0.433 50.999 52.037 -1.009 0.000 0.835 66 A CB 0.442 18.960 19.000 -0.804 0.000 1.180 66 A HN 0.067 nan 8.150 nan 0.000 0.500 67 F N 0.758 120.651 119.950 -0.095 0.000 2.563 67 F HA 0.550 5.076 4.527 -0.002 0.000 0.316 67 F C 0.301 176.196 175.800 0.157 0.000 1.076 67 F CA -0.684 57.385 58.000 0.115 0.000 0.921 67 F CB 1.850 40.912 39.000 0.104 0.000 1.209 67 F HN 0.513 nan 8.300 nan 0.000 0.462 68 C N 1.574 121.084 119.300 0.349 0.000 2.358 68 C HA 0.510 4.969 4.460 -0.001 0.000 0.354 68 C C -0.518 174.665 174.990 0.322 0.000 1.183 68 C CA -0.347 58.842 59.018 0.285 0.000 2.150 68 C CB 0.923 28.790 27.740 0.212 0.000 2.361 68 C HN 0.723 nan 8.230 nan 0.000 0.535 69 H N 0.888 120.093 119.070 0.224 0.000 2.589 69 H HA 0.400 4.955 4.556 -0.001 0.000 0.351 69 H C -0.427 175.103 175.328 0.337 0.000 1.074 69 H CA -0.058 56.148 56.048 0.263 0.000 1.203 69 H CB 1.852 31.740 29.762 0.210 0.000 1.558 69 H HN 0.669 nan 8.280 nan 0.000 0.522 70 S N 1.818 117.771 115.700 0.421 0.000 2.579 70 S HA 0.266 4.735 4.470 -0.001 0.000 0.275 70 S C 0.904 175.762 174.600 0.430 0.000 1.345 70 S CA 0.088 58.499 58.200 0.352 0.000 1.031 70 S CB 0.834 64.145 63.200 0.185 0.000 0.892 70 S HN 0.753 nan 8.310 nan 0.000 0.529 71 G N 0.257 109.124 108.800 0.112 0.000 2.651 71 G HA2 0.251 4.210 3.960 -0.001 0.000 0.260 71 G HA3 0.251 4.210 3.960 -0.001 0.000 0.260 71 G C 0.350 175.219 174.900 -0.052 0.000 1.216 71 G CA -0.373 44.663 45.100 -0.107 0.000 0.913 71 G HN 0.894 nan 8.290 nan 0.000 0.535 72 Y N -1.529 118.689 120.300 -0.136 0.000 2.546 72 Y HA 0.296 4.845 4.550 -0.001 0.000 0.287 72 Y C 1.984 177.832 175.900 -0.087 0.000 1.158 72 Y CA 0.032 58.070 58.100 -0.102 0.000 1.307 72 Y CB -0.217 38.170 38.460 -0.122 0.000 1.036 72 Y HN 0.194 nan 8.280 nan 0.000 0.532 73 L N 0.734 121.575 121.223 -0.637 0.000 2.109 73 L HA 0.002 4.341 4.340 -0.001 0.000 0.207 73 L C 0.895 177.707 176.870 -0.097 0.000 1.086 73 L CA 0.480 54.980 54.840 -0.568 0.000 0.760 73 L CB -0.278 41.138 42.059 -1.072 0.000 0.910 73 L HN 0.174 nan 8.230 nan 0.000 0.437 74 I N 1.870 122.442 120.570 0.003 0.000 2.662 74 I HA -0.121 4.048 4.170 -0.001 0.000 0.285 74 I C 0.225 176.441 176.117 0.165 0.000 1.161 74 I CA 0.503 61.909 61.300 0.175 0.000 1.415 74 I CB -0.011 38.063 38.000 0.124 0.000 1.385 74 I HN 0.164 nan 8.210 nan 0.000 0.552 75 N N 7.451 126.268 118.700 0.195 0.000 2.648 75 N HA 0.252 4.991 4.740 -0.001 0.000 0.261 75 N C 0.188 175.789 175.510 0.152 0.000 1.138 75 N CA -0.402 52.751 53.050 0.171 0.000 0.804 75 N CB 0.887 39.489 38.487 0.193 0.000 1.237 75 N HN 0.523 nan 8.380 nan 0.000 0.532 76 L N 0.934 122.229 121.223 0.120 0.000 2.549 76 L HA 0.085 4.424 4.340 -0.001 0.000 0.229 76 L C 1.636 178.705 176.870 0.332 0.000 1.158 76 L CA 0.886 55.800 54.840 0.124 0.000 0.842 76 L CB -0.100 42.003 42.059 0.073 0.000 0.952 76 L HN 0.505 nan 8.230 nan 0.000 0.452 77 A N -1.196 121.782 122.820 0.264 0.000 2.308 77 A HA 0.071 4.390 4.320 -0.001 0.000 0.217 77 A C 1.182 178.914 177.584 0.247 0.000 1.216 77 A CA -0.076 52.115 52.037 0.257 0.000 0.864 77 A CB 0.022 19.149 19.000 0.212 0.000 0.902 77 A HN 0.207 nan 8.150 nan 0.000 0.499 78 S N 1.346 117.206 115.700 0.267 0.000 2.546 78 S HA 0.199 4.669 4.470 -0.001 0.000 0.290 78 S C -1.070 173.634 174.600 0.173 0.000 1.290 78 S CA -0.755 57.572 58.200 0.213 0.000 1.069 78 S CB 0.723 64.051 63.200 0.213 0.000 0.846 78 S HN 0.333 nan 8.310 nan 0.000 0.495 79 P HA 0.072 nan 4.420 nan 0.000 0.236 79 P C -0.521 176.811 177.300 0.053 0.000 1.177 79 P CA 0.402 63.545 63.100 0.071 0.000 0.773 79 P CB 0.136 31.880 31.700 0.073 0.000 0.878 80 K N 1.237 121.684 120.400 0.078 0.000 2.285 80 K HA 0.066 4.386 4.320 -0.001 0.000 0.286 80 K C 0.658 177.303 176.600 0.075 0.000 1.072 80 K CA -0.085 56.238 56.287 0.061 0.000 0.913 80 K CB 0.474 33.013 32.500 0.064 0.000 1.067 80 K HN -0.089 nan 8.250 nan 0.000 0.479 81 D N 2.204 122.627 120.400 0.038 0.000 2.149 81 D HA -0.210 4.429 4.640 -0.001 0.000 0.198 81 D C 0.920 177.277 176.300 0.095 0.000 0.990 81 D CA 1.715 55.748 54.000 0.055 0.000 0.839 81 D CB 0.394 41.188 40.800 -0.009 0.000 0.948 81 D HN 0.608 nan 8.370 nan 0.000 0.460 82 D N 0.056 120.467 120.400 0.018 0.000 2.183 82 D HA -0.150 4.490 4.640 -0.001 0.000 0.203 82 D C 2.211 178.407 176.300 -0.173 0.000 0.969 82 D CA 0.630 54.595 54.000 -0.058 0.000 0.842 82 D CB -0.788 39.968 40.800 -0.073 0.000 0.957 82 D HN 0.392 nan 8.370 nan 0.000 0.484 83 I N -0.798 119.703 120.570 -0.115 0.000 2.315 83 I HA -0.119 4.051 4.170 -0.001 0.000 0.248 83 I C 2.262 178.299 176.117 -0.134 0.000 1.117 83 I CA 0.671 61.850 61.300 -0.202 0.000 1.404 83 I CB -0.256 37.765 38.000 0.036 0.000 1.071 83 I HN 0.065 nan 8.210 nan 0.000 0.419 84 W N 1.930 123.154 121.300 -0.128 0.000 2.355 84 W HA -0.237 4.422 4.660 -0.001 0.000 0.309 84 W C 2.594 179.043 176.519 -0.116 0.000 1.206 84 W CA 1.551 58.851 57.345 -0.076 0.000 1.284 84 W CB -0.150 29.291 29.460 -0.032 0.000 1.145 84 W HN 0.075 nan 8.180 nan 0.000 0.502 85 Q N 0.101 119.962 119.800 0.101 0.000 2.050 85 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 85 Q C 2.137 177.963 176.000 -0.290 0.000 0.980 85 Q CA 1.843 57.597 55.803 -0.082 0.000 0.840 85 Q CB -0.421 28.341 28.738 0.040 0.000 0.898 85 Q HN 0.349 nan 8.270 nan 0.000 0.424 86 K N 0.292 120.424 120.400 -0.447 0.000 2.097 86 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 86 K C 2.324 178.677 176.600 -0.411 0.000 1.049 86 K CA 1.244 57.154 56.287 -0.629 0.000 0.933 86 K CB -0.042 31.596 32.500 -1.437 0.000 0.717 86 K HN 0.007 nan 8.250 nan 0.000 0.442 87 S N 0.791 116.255 115.700 -0.393 0.000 2.368 87 S HA -0.116 4.353 4.470 -0.001 0.000 0.225 87 S C 2.135 176.635 174.600 -0.166 0.000 1.030 87 S CA 1.171 59.328 58.200 -0.072 0.000 0.999 87 S CB -0.205 62.949 63.200 -0.077 0.000 0.844 87 S HN 0.048 nan 8.310 nan 0.000 0.459 88 V N 2.136 121.815 119.914 -0.392 0.000 2.261 88 V HA -0.149 3.970 4.120 -0.001 0.000 0.246 88 V C 2.574 178.553 176.094 -0.193 0.000 1.047 88 V CA 1.622 63.688 62.300 -0.391 0.000 1.015 88 V CB -0.621 30.820 31.823 -0.638 0.000 0.642 88 V HN 0.353 nan 8.190 nan 0.000 0.446 89 E N -0.205 119.897 120.200 -0.162 0.000 2.077 89 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 89 E C 2.064 178.651 176.600 -0.021 0.000 0.989 89 E CA 1.076 57.428 56.400 -0.080 0.000 0.800 89 E CB -0.536 29.120 29.700 -0.073 0.000 0.746 89 E HN 0.436 nan 8.360 nan 0.000 0.452 90 L N 0.556 121.796 121.223 0.029 0.000 2.093 90 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 90 L C 2.227 179.137 176.870 0.066 0.000 1.085 90 L CA 1.070 55.960 54.840 0.083 0.000 0.755 90 L CB -0.583 41.603 42.059 0.212 0.000 0.904 90 L HN 0.102 nan 8.230 nan 0.000 0.435 91 L N -0.404 120.843 121.223 0.040 0.000 2.046 91 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 91 L C 2.460 179.346 176.870 0.028 0.000 1.077 91 L CA 1.778 56.641 54.840 0.039 0.000 0.747 91 L CB -0.706 41.355 42.059 0.003 0.000 0.896 91 L HN 0.251 nan 8.230 nan 0.000 0.432 92 K N -0.658 119.741 120.400 -0.002 0.000 2.063 92 K HA -0.249 4.070 4.320 -0.001 0.000 0.208 92 K C 2.121 178.729 176.600 0.013 0.000 1.048 92 K CA 1.631 57.917 56.287 -0.002 0.000 0.928 92 K CB -0.182 32.307 32.500 -0.019 0.000 0.713 92 K HN 0.098 nan 8.250 nan 0.000 0.442 93 K N 1.931 122.342 120.400 0.017 0.000 2.097 93 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 93 K C 1.544 178.176 176.600 0.053 0.000 1.050 93 K CA 1.607 57.907 56.287 0.021 0.000 0.938 93 K CB -0.001 32.500 32.500 0.001 0.000 0.718 93 K HN 0.168 nan 8.250 nan 0.000 0.442 94 E N -0.154 120.100 120.200 0.089 0.000 2.150 94 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 94 E C 1.876 178.529 176.600 0.089 0.000 0.985 94 E CA 1.228 57.712 56.400 0.140 0.000 0.814 94 E CB 0.017 29.828 29.700 0.185 0.000 0.752 94 E HN 0.087 nan 8.360 nan 0.000 0.466 95 V N 1.883 121.832 119.914 0.059 0.000 2.427 95 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 95 V C 2.094 178.197 176.094 0.014 0.000 1.051 95 V CA 1.548 63.869 62.300 0.034 0.000 1.048 95 V CB -0.337 31.499 31.823 0.022 0.000 0.666 95 V HN 0.182 nan 8.190 nan 0.000 0.456 96 E N -0.130 120.079 120.200 0.015 0.000 2.208 96 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 96 E C 2.128 178.725 176.600 -0.004 0.000 0.988 96 E CA 0.912 57.313 56.400 0.001 0.000 0.828 96 E CB -0.149 29.552 29.700 0.002 0.000 0.763 96 E HN 0.576 nan 8.360 nan 0.000 0.478 97 I N 0.372 120.949 120.570 0.012 0.000 2.252 97 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 97 I C 2.404 178.483 176.117 -0.063 0.000 1.102 97 I CA 0.691 61.983 61.300 -0.014 0.000 1.385 97 I CB -0.289 37.739 38.000 0.047 0.000 1.064 97 I HN 0.098 nan 8.210 nan 0.000 0.414 98 C N 0.531 119.818 119.300 -0.023 0.000 2.413 98 C HA -0.140 4.319 4.460 -0.001 0.000 0.276 98 C C 2.912 177.879 174.990 -0.039 0.000 1.236 98 C CA 0.593 59.597 59.018 -0.024 0.000 1.735 98 C CB -1.170 26.578 27.740 0.013 0.000 2.031 98 C HN 0.425 nan 8.230 nan 0.000 0.474 99 R N 1.202 121.677 120.500 -0.041 0.000 2.083 99 R HA -0.097 4.242 4.340 -0.001 0.000 0.237 99 R C 2.223 178.488 176.300 -0.058 0.000 1.137 99 R CA 1.138 57.204 56.100 -0.056 0.000 0.951 99 R CB -0.725 29.547 30.300 -0.046 0.000 0.851 99 R HN 0.499 nan 8.270 nan 0.000 0.434 100 K N 0.906 121.276 120.400 -0.049 0.000 2.057 100 K HA -0.055 4.265 4.320 -0.001 0.000 0.207 100 K C 2.082 178.664 176.600 -0.031 0.000 1.049 100 K CA 1.119 57.381 56.287 -0.042 0.000 0.931 100 K CB -0.217 32.256 32.500 -0.045 0.000 0.714 100 K HN 0.208 nan 8.250 nan 0.000 0.440 101 L N -0.924 120.265 121.223 -0.058 0.000 2.492 101 L HA 0.028 4.367 4.340 -0.001 0.000 0.223 101 L C 1.412 178.428 176.870 0.243 0.000 1.132 101 L CA 0.686 55.545 54.840 0.033 0.000 0.850 101 L CB -0.151 41.731 42.059 -0.295 0.000 0.966 101 L HN 0.424 nan 8.230 nan 0.000 0.454 102 G N 0.110 108.920 108.800 0.017 0.000 2.176 102 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.253 102 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.253 102 G C 0.397 175.250 174.900 -0.078 0.000 0.979 102 G CA -0.374 44.596 45.100 -0.218 0.000 0.641 102 G HN 0.144 nan 8.290 nan 0.000 0.530 103 I N 1.161 121.844 120.570 0.187 0.000 2.683 103 I HA 0.106 4.275 4.170 -0.001 0.000 0.286 103 I C 1.765 177.870 176.117 -0.020 0.000 1.175 103 I CA 0.491 61.915 61.300 0.207 0.000 1.429 103 I CB 0.716 38.817 38.000 0.169 0.000 1.371 103 I HN 0.245 nan 8.210 nan 0.000 0.569 104 R N 4.756 125.166 120.500 -0.150 0.000 2.254 104 R HA 0.076 4.416 4.340 -0.001 0.000 0.195 104 R C -0.666 175.249 176.300 -0.642 0.000 0.957 104 R CA 0.611 56.423 56.100 -0.479 0.000 1.024 104 R CB 0.154 30.010 30.300 -0.740 0.000 0.952 104 R HN 0.434 nan 8.270 nan 0.000 0.484 105 Y N 0.317 120.641 120.300 0.040 0.000 2.391 105 Y HA 0.376 4.926 4.550 -0.001 0.000 0.341 105 Y C -0.710 175.283 175.900 0.155 0.000 0.965 105 Y CA -1.501 56.670 58.100 0.119 0.000 1.067 105 Y CB 1.796 40.400 38.460 0.241 0.000 1.199 105 Y HN -0.190 nan 8.280 nan 0.000 0.450 106 L N 4.303 125.690 121.223 0.274 0.000 2.345 106 L HA 0.512 4.852 4.340 -0.001 0.000 0.274 106 L C -0.848 176.116 176.870 0.157 0.000 0.999 106 L CA -0.637 54.323 54.840 0.199 0.000 0.849 106 L CB 0.947 43.086 42.059 0.135 0.000 1.220 106 L HN 0.703 nan 8.230 nan 0.000 0.422 107 N N 5.030 123.800 118.700 0.117 0.000 2.472 107 N HA 0.658 5.397 4.740 -0.001 0.000 0.277 107 N C -0.801 174.627 175.510 -0.137 0.000 1.081 107 N CA -0.422 52.618 53.050 -0.018 0.000 0.973 107 N CB 0.772 39.225 38.487 -0.056 0.000 1.105 107 N HN 0.641 nan 8.380 nan 0.000 0.470 108 I N -1.201 119.347 120.570 -0.037 0.000 2.865 108 I HA 0.428 4.597 4.170 -0.001 0.000 0.302 108 I C -0.962 175.284 176.117 0.215 0.000 1.140 108 I CA -0.986 60.341 61.300 0.045 0.000 1.021 108 I CB 2.045 40.095 38.000 0.083 0.000 1.233 108 I HN 0.508 nan 8.210 nan 0.000 0.427 109 H N 3.888 123.001 119.070 0.073 0.000 2.646 109 H HA 0.205 4.760 4.556 -0.001 0.000 0.325 109 H C -1.790 173.590 175.328 0.086 0.000 1.075 109 H CA -1.560 54.547 56.048 0.097 0.000 1.421 109 H CB 1.346 31.190 29.762 0.137 0.000 1.461 109 H HN 0.480 nan 8.280 nan 0.000 0.525 110 P HA -0.116 nan 4.420 nan 0.000 0.215 110 P C 0.513 177.907 177.300 0.157 0.000 1.157 110 P CA 1.433 64.617 63.100 0.140 0.000 0.874 110 P CB 0.422 32.187 31.700 0.108 0.000 0.790 111 G N -2.660 106.238 108.800 0.165 0.000 2.369 111 G HA2 0.290 4.249 3.960 -0.001 0.000 0.293 111 G HA3 0.290 4.249 3.960 -0.001 0.000 0.293 111 G C -1.528 173.447 174.900 0.125 0.000 1.301 111 G CA -0.169 45.026 45.100 0.159 0.000 0.913 111 G HN 0.122 nan 8.290 nan 0.000 0.540 112 S N -1.519 114.242 115.700 0.102 0.000 2.532 112 S HA 0.580 5.050 4.470 -0.001 0.000 0.299 112 S C 0.822 175.438 174.600 0.027 0.000 1.105 112 S CA 0.300 58.503 58.200 0.004 0.000 1.018 112 S CB 1.026 64.217 63.200 -0.015 0.000 1.021 112 S HN 1.509 nan 8.310 nan 0.000 0.483 113 H N 3.828 122.961 119.070 0.104 0.000 2.547 113 H HA 0.411 4.966 4.556 -0.001 0.000 0.266 113 H C 0.890 176.262 175.328 0.074 0.000 0.988 113 H CA 0.489 56.590 56.048 0.089 0.000 1.147 113 H CB -0.639 29.170 29.762 0.078 0.000 1.365 113 H HN 0.599 nan 8.280 nan 0.000 0.589 114 L N 0.045 121.223 121.223 -0.075 0.000 3.843 114 L HA -0.246 4.094 4.340 -0.001 0.000 0.411 114 L C 1.225 178.166 176.870 0.118 0.000 1.205 114 L CA 0.698 55.546 54.840 0.013 0.000 0.945 114 L CB -1.952 40.144 42.059 0.062 0.000 1.929 114 L HN 0.854 nan 8.230 nan 0.000 0.934 115 G N -0.878 108.094 108.800 0.286 0.000 2.149 115 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.235 115 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.235 115 G C 0.508 175.549 174.900 0.235 0.000 1.018 115 G CA 0.801 46.095 45.100 0.322 0.000 0.728 115 G HN 0.701 nan 8.290 nan 0.000 0.508 116 T N -2.345 112.376 114.554 0.278 0.000 3.054 116 T HA 0.560 4.909 4.350 -0.001 0.000 0.255 116 T C 1.313 175.956 174.700 -0.096 0.000 1.035 116 T CA 0.793 62.936 62.100 0.071 0.000 0.941 116 T CB 1.215 70.130 68.868 0.079 0.000 1.026 116 T HN 2.252 nan 8.240 nan 0.000 0.533 117 G N 1.482 110.028 108.800 -0.425 0.000 3.187 117 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.682 117 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.682 117 G C 0.021 174.511 174.900 -0.683 0.000 1.266 117 G CA -0.036 44.741 45.100 -0.537 0.000 0.902 117 G HN 0.214 nan 8.290 nan 0.000 0.589 118 E N 0.808 120.664 120.200 -0.574 0.000 2.077 118 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 118 E C 1.914 178.489 176.600 -0.042 0.000 0.989 118 E CA 1.966 58.269 56.400 -0.163 0.000 0.800 118 E CB 0.079 29.791 29.700 0.021 0.000 0.746 118 E HN 0.679 nan 8.360 nan 0.000 0.452 119 E N 0.854 121.016 120.200 -0.062 0.000 2.072 119 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 119 E C 2.016 178.608 176.600 -0.014 0.000 0.985 119 E CA 1.470 57.856 56.400 -0.023 0.000 0.801 119 E CB -0.066 29.618 29.700 -0.026 0.000 0.750 119 E HN 0.401 nan 8.360 nan 0.000 0.452 120 E N 0.414 120.593 120.200 -0.034 0.000 2.152 120 E HA -0.064 4.285 4.350 -0.001 0.000 0.192 120 E C 2.189 178.798 176.600 0.015 0.000 0.983 120 E CA 1.184 57.572 56.400 -0.021 0.000 0.818 120 E CB -0.638 29.040 29.700 -0.037 0.000 0.758 120 E HN 0.320 nan 8.360 nan 0.000 0.467 121 G N 1.786 110.612 108.800 0.043 0.000 2.403 121 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.216 121 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.216 121 G C 1.757 176.735 174.900 0.130 0.000 1.154 121 G CA 0.514 45.691 45.100 0.128 0.000 0.784 121 G HN 0.186 nan 8.290 nan 0.000 0.538 122 I N 0.897 121.526 120.570 0.099 0.000 2.226 122 I HA -0.139 4.030 4.170 -0.001 0.000 0.245 122 I C 2.268 178.439 176.117 0.090 0.000 1.100 122 I CA 1.120 62.477 61.300 0.094 0.000 1.374 122 I CB -0.117 37.923 38.000 0.067 0.000 1.057 122 I HN 0.043 nan 8.210 nan 0.000 0.413 123 D N 0.619 121.056 120.400 0.062 0.000 2.117 123 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 123 D C 2.327 178.672 176.300 0.076 0.000 0.987 123 D CA 1.162 55.193 54.000 0.051 0.000 0.829 123 D CB -0.203 40.604 40.800 0.012 0.000 0.961 123 D HN 0.232 nan 8.370 nan 0.000 0.460 124 R N 0.012 120.559 120.500 0.078 0.000 2.081 124 R HA -0.041 4.299 4.340 -0.001 0.000 0.235 124 R C 2.523 179.049 176.300 0.376 0.000 1.131 124 R CA 0.676 56.856 56.100 0.133 0.000 0.960 124 R CB -0.247 30.107 30.300 0.089 0.000 0.856 124 R HN 0.243 nan 8.270 nan 0.000 0.436 125 I N -0.024 120.706 120.570 0.267 0.000 2.179 125 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 125 I C 2.253 178.494 176.117 0.207 0.000 1.088 125 I CA 1.158 62.600 61.300 0.237 0.000 1.357 125 I CB -0.248 37.854 38.000 0.169 0.000 1.051 125 I HN -0.009 nan 8.210 nan 0.000 0.409 126 V N 0.788 120.803 119.914 0.168 0.000 2.287 126 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 126 V C 2.580 178.774 176.094 0.166 0.000 1.053 126 V CA 1.915 64.297 62.300 0.137 0.000 1.027 126 V CB -0.715 31.169 31.823 0.101 0.000 0.646 126 V HN 0.364 nan 8.190 nan 0.000 0.447 127 R N -0.128 120.499 120.500 0.213 0.000 2.096 127 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 127 R C 2.435 178.979 176.300 0.407 0.000 1.127 127 R CA 1.460 57.724 56.100 0.274 0.000 0.968 127 R CB -0.800 29.631 30.300 0.217 0.000 0.861 127 R HN 0.611 nan 8.270 nan 0.000 0.440 128 G N 0.958 110.047 108.800 0.482 0.000 2.402 128 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 128 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 128 G C 1.434 176.353 174.900 0.031 0.000 1.162 128 G CA 0.340 45.526 45.100 0.143 0.000 0.777 128 G HN 0.128 nan 8.290 nan 0.000 0.539 129 L N 0.446 121.720 121.223 0.084 0.000 2.093 129 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 129 L C 2.724 179.630 176.870 0.060 0.000 1.085 129 L CA 0.663 55.538 54.840 0.058 0.000 0.755 129 L CB -0.430 41.673 42.059 0.074 0.000 0.904 129 L HN 0.122 nan 8.230 nan 0.000 0.435 130 N N -0.058 118.695 118.700 0.088 0.000 2.069 130 N HA -0.186 4.554 4.740 -0.001 0.000 0.191 130 N C 1.790 177.340 175.510 0.065 0.000 1.031 130 N CA 1.161 54.258 53.050 0.079 0.000 0.852 130 N CB -0.217 38.326 38.487 0.094 0.000 1.018 130 N HN 0.251 nan 8.380 nan 0.000 0.423 131 E N 0.572 120.819 120.200 0.077 0.000 2.085 131 E HA -0.078 4.272 4.350 -0.001 0.000 0.194 131 E C 2.170 178.773 176.600 0.004 0.000 0.994 131 E CA 0.444 56.872 56.400 0.047 0.000 0.801 131 E CB -0.397 29.328 29.700 0.042 0.000 0.743 131 E HN 0.144 nan 8.360 nan 0.000 0.453 132 V N 1.234 121.140 119.914 -0.013 0.000 2.255 132 V HA -0.211 3.908 4.120 -0.001 0.000 0.243 132 V C 2.566 178.663 176.094 0.004 0.000 1.038 132 V CA 1.343 63.633 62.300 -0.017 0.000 1.008 132 V CB -0.562 31.248 31.823 -0.023 0.000 0.645 132 V HN 0.171 nan 8.190 nan 0.000 0.449 133 L N 0.385 121.619 121.223 0.017 0.000 2.046 133 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 133 L C 2.265 179.146 176.870 0.018 0.000 1.077 133 L CA 1.446 56.298 54.840 0.021 0.000 0.747 133 L CB -0.743 41.335 42.059 0.031 0.000 0.896 133 L HN 0.376 nan 8.230 nan 0.000 0.432 134 N N 0.029 118.743 118.700 0.023 0.000 2.520 134 N HA -0.105 4.634 4.740 -0.001 0.000 0.185 134 N C 0.873 176.391 175.510 0.014 0.000 1.068 134 N CA 0.750 53.813 53.050 0.021 0.000 0.911 134 N CB -0.188 38.317 38.487 0.029 0.000 0.961 134 N HN 0.403 nan 8.380 nan 0.000 0.446 135 N N -0.067 118.638 118.700 0.010 0.000 2.235 135 N HA 0.047 4.786 4.740 -0.001 0.000 0.231 135 N C -0.139 175.371 175.510 -0.000 0.000 1.177 135 N CA 0.169 53.222 53.050 0.005 0.000 0.874 135 N CB 1.202 39.690 38.487 0.003 0.000 1.097 135 N HN 0.237 nan 8.380 nan 0.000 0.518 136 T N -2.566 111.988 114.554 0.000 0.000 2.812 136 T HA 0.544 4.893 4.350 -0.001 0.000 0.294 136 T C -0.885 173.811 174.700 -0.007 0.000 1.159 136 T CA -0.729 61.368 62.100 -0.004 0.000 1.008 136 T CB 3.003 71.869 68.868 -0.003 0.000 1.289 136 T HN -0.257 nan 8.240 nan 0.000 0.514 137 E N -0.983 119.208 120.200 -0.015 0.000 2.369 137 E HA 0.678 5.027 4.350 -0.001 0.000 0.270 137 E C 0.753 177.333 176.600 -0.034 0.000 0.909 137 E CA -0.063 56.325 56.400 -0.021 0.000 0.775 137 E CB 1.545 31.230 29.700 -0.024 0.000 1.270 137 E HN 1.247 nan 8.360 nan 0.000 0.445 138 G N 0.589 109.364 108.800 -0.041 0.000 5.353 138 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.283 138 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.283 138 G C 0.124 174.977 174.900 -0.078 0.000 1.457 138 G CA 0.016 45.077 45.100 -0.067 0.000 0.951 138 G HN 0.441 nan 8.290 nan 0.000 0.731 139 V N 2.079 121.950 119.914 -0.071 0.000 2.720 139 V HA 0.337 4.457 4.120 -0.001 0.000 0.307 139 V C 1.096 177.171 176.094 -0.033 0.000 1.071 139 V CA 0.353 62.610 62.300 -0.073 0.000 1.199 139 V CB 1.318 33.123 31.823 -0.031 0.000 0.900 139 V HN 0.645 nan 8.190 nan 0.000 0.494 140 V N 6.623 126.519 119.914 -0.031 0.000 2.427 140 V HA 0.389 4.509 4.120 -0.001 0.000 0.286 140 V C 0.193 176.375 176.094 0.148 0.000 1.034 140 V CA -0.443 61.903 62.300 0.077 0.000 0.893 140 V CB 1.648 33.569 31.823 0.164 0.000 0.982 140 V HN 0.626 nan 8.190 nan 0.000 0.452 141 I N 5.913 126.553 120.570 0.117 0.000 2.371 141 I HA 0.295 4.464 4.170 -0.001 0.000 0.290 141 I C -0.300 175.881 176.117 0.107 0.000 1.028 141 I CA -0.156 61.210 61.300 0.110 0.000 1.345 141 I CB 0.929 38.975 38.000 0.075 0.000 1.407 141 I HN 0.345 nan 8.210 nan 0.000 0.501 142 L N 7.359 128.643 121.223 0.101 0.000 2.282 142 L HA 0.471 4.810 4.340 -0.001 0.000 0.288 142 L C -0.383 176.485 176.870 -0.004 0.000 1.033 142 L CA -0.605 54.255 54.840 0.033 0.000 0.807 142 L CB 1.127 43.195 42.059 0.015 0.000 1.209 142 L HN 0.415 nan 8.230 nan 0.000 0.423 143 L N 3.510 124.707 121.223 -0.043 0.000 2.275 143 L HA 0.395 4.735 4.340 -0.001 0.000 0.288 143 L C 0.147 176.969 176.870 -0.080 0.000 1.046 143 L CA -0.174 54.646 54.840 -0.035 0.000 0.805 143 L CB 1.532 43.572 42.059 -0.033 0.000 1.193 143 L HN 0.645 nan 8.230 nan 0.000 0.426 144 E N 3.242 123.417 120.200 -0.042 0.000 2.166 144 E HA 0.190 4.539 4.350 -0.001 0.000 0.275 144 E C -0.545 176.010 176.600 -0.075 0.000 0.941 144 E CA -0.786 55.570 56.400 -0.074 0.000 0.784 144 E CB 1.207 30.900 29.700 -0.011 0.000 1.115 144 E HN 0.701 nan 8.360 nan 0.000 0.399 145 N N 1.743 120.403 118.700 -0.065 0.000 2.441 145 N HA 0.179 4.919 4.740 -0.001 0.000 0.251 145 N C -0.209 175.282 175.510 -0.031 0.000 1.242 145 N CA -0.547 52.487 53.050 -0.026 0.000 0.898 145 N CB 1.168 39.650 38.487 -0.008 0.000 1.100 145 N HN 0.186 nan 8.380 nan 0.000 0.443 146 V N -1.650 118.219 119.914 -0.076 0.000 3.164 146 V HA 0.651 4.770 4.120 -0.001 0.000 0.313 146 V C -0.013 176.015 176.094 -0.111 0.000 1.188 146 V CA -1.149 60.962 62.300 -0.316 0.000 1.058 146 V CB 1.340 32.976 31.823 -0.312 0.000 1.110 146 V HN 0.773 nan 8.190 nan 0.000 0.453 147 S N 0.288 115.852 115.700 -0.227 0.000 2.617 147 S HA 0.304 4.773 4.470 -0.001 0.000 0.269 147 S C -0.012 174.566 174.600 -0.036 0.000 1.292 147 S CA -0.333 57.843 58.200 -0.039 0.000 1.010 147 S CB 0.828 64.007 63.200 -0.033 0.000 0.944 147 S HN 0.865 nan 8.310 nan 0.000 0.536 148 Q N 1.807 121.533 119.800 -0.122 0.000 2.844 148 Q HA 0.118 4.457 4.340 -0.001 0.000 0.235 148 Q C -0.987 174.860 176.000 -0.256 0.000 1.336 148 Q CA 0.137 55.712 55.803 -0.381 0.000 1.026 148 Q CB -0.231 28.052 28.738 -0.759 0.000 1.513 148 Q HN 0.326 nan 8.270 nan 0.000 0.577 149 K N 1.624 121.930 120.400 -0.157 0.000 2.345 149 K HA 0.431 4.750 4.320 -0.001 0.000 0.255 149 K C 0.371 176.911 176.600 -0.100 0.000 0.934 149 K CA -0.011 56.205 56.287 -0.118 0.000 0.801 149 K CB 1.890 34.340 32.500 -0.084 0.000 1.137 149 K HN 0.627 nan 8.250 nan 0.000 0.424 150 G N 2.529 111.274 108.800 -0.093 0.000 2.651 150 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.315 150 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.315 150 G C 0.604 175.431 174.900 -0.122 0.000 1.258 150 G CA 0.347 45.397 45.100 -0.084 0.000 1.002 150 G HN 0.754 nan 8.290 nan 0.000 0.551 151 G N 0.334 109.004 108.800 -0.218 0.000 3.609 151 G HA2 0.394 4.354 3.960 -0.001 0.000 0.280 151 G HA3 0.394 4.354 3.960 -0.001 0.000 0.280 151 G C 0.368 175.014 174.900 -0.423 0.000 1.155 151 G CA 0.451 45.204 45.100 -0.578 0.000 0.876 151 G HN 0.626 nan 8.290 nan 0.000 0.535 152 N N 0.735 119.365 118.700 -0.116 0.000 2.356 152 N HA 0.075 4.814 4.740 -0.001 0.000 0.252 152 N C -0.162 175.457 175.510 0.181 0.000 1.241 152 N CA 0.512 53.581 53.050 0.031 0.000 0.861 152 N CB 1.050 39.569 38.487 0.053 0.000 1.075 152 N HN 0.154 nan 8.380 nan 0.000 0.461 153 I N 0.181 120.849 120.570 0.164 0.000 2.377 153 I HA 0.406 4.575 4.170 -0.001 0.000 0.293 153 I C 1.130 177.305 176.117 0.096 0.000 0.987 153 I CA -0.204 61.196 61.300 0.167 0.000 1.185 153 I CB 1.745 39.844 38.000 0.165 0.000 1.341 153 I HN 0.674 nan 8.210 nan 0.000 0.455 154 G N 4.220 113.020 108.800 0.000 0.000 2.148 154 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.157 154 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.157 154 G C 0.328 175.233 174.900 0.009 0.000 1.012 154 G CA 0.158 45.251 45.100 -0.013 0.000 0.677 154 G HN 0.765 nan 8.290 nan 0.000 0.506 155 Y N -0.283 120.060 120.300 0.071 0.000 2.519 155 Y HA 0.595 5.144 4.550 -0.001 0.000 0.287 155 Y C 0.896 176.912 175.900 0.193 0.000 1.128 155 Y CA 0.171 58.327 58.100 0.093 0.000 1.282 155 Y CB 0.207 38.700 38.460 0.056 0.000 1.027 155 Y HN 0.042 nan 8.280 nan 0.000 0.551 156 K N 1.178 121.475 120.400 -0.172 0.000 2.259 156 K HA 0.329 4.648 4.320 -0.001 0.000 0.252 156 K C 0.519 177.183 176.600 0.106 0.000 0.936 156 K CA -0.657 55.675 56.287 0.075 0.000 0.810 156 K CB 2.261 34.714 32.500 -0.078 0.000 1.143 156 K HN 0.260 nan 8.250 nan 0.000 0.427 157 L N 1.030 122.395 121.223 0.237 0.000 2.127 157 L HA -0.241 4.099 4.340 -0.001 0.000 0.211 157 L C 2.096 179.082 176.870 0.193 0.000 1.089 157 L CA 1.272 56.252 54.840 0.234 0.000 0.757 157 L CB -0.201 42.001 42.059 0.239 0.000 0.899 157 L HN 0.680 nan 8.230 nan 0.000 0.434 158 E N 0.699 120.949 120.200 0.083 0.000 2.147 158 E HA -0.291 4.058 4.350 -0.001 0.000 0.199 158 E C 2.127 178.735 176.600 0.014 0.000 1.005 158 E CA 1.724 58.128 56.400 0.006 0.000 0.810 158 E CB -0.080 29.613 29.700 -0.010 0.000 0.736 158 E HN 0.481 nan 8.360 nan 0.000 0.460 159 Q N -0.438 119.363 119.800 0.001 0.000 2.119 159 Q HA -0.050 4.289 4.340 -0.001 0.000 0.201 159 Q C 2.354 178.398 176.000 0.073 0.000 0.972 159 Q CA 1.346 57.147 55.803 -0.003 0.000 0.847 159 Q CB -0.075 28.608 28.738 -0.093 0.000 0.903 159 Q HN 0.374 nan 8.270 nan 0.000 0.433 160 L N 0.762 122.072 121.223 0.145 0.000 2.093 160 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 160 L C 2.448 179.520 176.870 0.336 0.000 1.085 160 L CA 1.393 56.362 54.840 0.215 0.000 0.755 160 L CB -0.501 41.681 42.059 0.206 0.000 0.904 160 L HN 0.207 nan 8.230 nan 0.000 0.435 161 K N 0.975 121.575 120.400 0.333 0.000 2.057 161 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 161 K C 1.965 178.618 176.600 0.089 0.000 1.050 161 K CA 1.367 57.751 56.287 0.162 0.000 0.935 161 K CB -0.130 32.238 32.500 -0.221 0.000 0.715 161 K HN 0.066 nan 8.250 nan 0.000 0.439 162 K N 0.496 120.932 120.400 0.059 0.000 2.063 162 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 162 K C 2.079 178.718 176.600 0.066 0.000 1.048 162 K CA 1.975 58.288 56.287 0.044 0.000 0.928 162 K CB -0.283 32.234 32.500 0.029 0.000 0.713 162 K HN 0.212 nan 8.250 nan 0.000 0.442 163 I N 0.364 120.987 120.570 0.088 0.000 2.202 163 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 163 I C 2.621 178.797 176.117 0.098 0.000 1.091 163 I CA 1.125 62.481 61.300 0.093 0.000 1.368 163 I CB -0.242 37.817 38.000 0.099 0.000 1.058 163 I HN 0.127 nan 8.210 nan 0.000 0.410 164 R N 0.766 121.342 120.500 0.126 0.000 2.081 164 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 164 R C 1.608 177.968 176.300 0.100 0.000 1.131 164 R CA 1.733 57.911 56.100 0.130 0.000 0.960 164 R CB -0.227 30.197 30.300 0.206 0.000 0.856 164 R HN 0.353 nan 8.270 nan 0.000 0.436 165 D N 0.074 120.525 120.400 0.084 0.000 2.348 165 D HA -0.066 4.574 4.640 -0.001 0.000 0.216 165 D C 1.509 177.839 176.300 0.049 0.000 0.970 165 D CA 0.710 54.744 54.000 0.057 0.000 0.889 165 D CB 0.179 41.000 40.800 0.034 0.000 0.912 165 D HN 0.264 nan 8.370 nan 0.000 0.524 166 L N -0.046 121.210 121.223 0.055 0.000 2.554 166 L HA 0.112 4.451 4.340 -0.001 0.000 0.225 166 L C 0.564 177.467 176.870 0.055 0.000 1.104 166 L CA -0.016 54.854 54.840 0.050 0.000 0.866 166 L CB 0.606 42.694 42.059 0.050 0.000 1.047 166 L HN -0.203 nan 8.230 nan 0.000 0.468 167 V N 0.750 120.702 119.914 0.063 0.000 2.811 167 V HA -0.056 4.063 4.120 -0.001 0.000 0.302 167 V C 0.994 177.120 176.094 0.055 0.000 1.063 167 V CA 0.026 62.364 62.300 0.064 0.000 1.088 167 V CB 1.314 33.179 31.823 0.070 0.000 0.982 167 V HN 0.192 nan 8.190 nan 0.000 0.485 168 D N 1.726 122.157 120.400 0.052 0.000 2.084 168 D HA -0.092 4.547 4.640 -0.001 0.000 0.196 168 D C 1.057 177.382 176.300 0.041 0.000 0.985 168 D CA 1.520 55.545 54.000 0.043 0.000 0.826 168 D CB 0.084 40.908 40.800 0.041 0.000 0.978 168 D HN 0.650 nan 8.370 nan 0.000 0.456 169 Q N 0.774 120.600 119.800 0.043 0.000 2.901 169 Q HA 0.266 4.606 4.340 -0.001 0.000 0.265 169 Q C 0.823 176.852 176.000 0.048 0.000 1.263 169 Q CA -0.219 55.608 55.803 0.040 0.000 1.088 169 Q CB 0.836 29.594 28.738 0.034 0.000 1.339 169 Q HN 0.138 nan 8.270 nan 0.000 0.546 170 R N 0.317 120.848 120.500 0.052 0.000 2.159 170 R HA -0.139 4.201 4.340 -0.001 0.000 0.237 170 R C 0.647 176.986 176.300 0.065 0.000 1.131 170 R CA 1.023 57.161 56.100 0.063 0.000 0.982 170 R CB 0.162 30.501 30.300 0.065 0.000 0.868 170 R HN 0.427 nan 8.270 nan 0.000 0.453 171 D N 0.305 120.738 120.400 0.055 0.000 2.312 171 D HA -0.078 4.561 4.640 -0.001 0.000 0.211 171 D C 1.101 177.438 176.300 0.061 0.000 0.964 171 D CA 0.951 54.985 54.000 0.057 0.000 0.877 171 D CB 0.052 40.879 40.800 0.044 0.000 0.924 171 D HN 0.194 nan 8.370 nan 0.000 0.515 172 R N 0.089 120.622 120.500 0.056 0.000 2.466 172 R HA 0.209 4.548 4.340 -0.001 0.000 0.279 172 R C -0.430 175.913 176.300 0.071 0.000 0.976 172 R CA -0.048 56.087 56.100 0.057 0.000 1.081 172 R CB 1.086 31.409 30.300 0.038 0.000 1.215 172 R HN -0.086 nan 8.270 nan 0.000 0.546 173 V N 0.781 120.739 119.914 0.073 0.000 2.444 173 V HA 0.644 4.763 4.120 -0.001 0.000 0.294 173 V C -0.099 176.028 176.094 0.055 0.000 1.022 173 V CA -0.666 61.675 62.300 0.068 0.000 0.850 173 V CB 1.389 33.252 31.823 0.066 0.000 0.992 173 V HN 0.253 nan 8.190 nan 0.000 0.426 174 A N 5.718 128.560 122.820 0.036 0.000 2.686 174 A HA 0.982 5.301 4.320 -0.001 0.000 0.263 174 A C -1.153 176.351 177.584 -0.133 0.000 1.264 174 A CA -0.673 51.347 52.037 -0.028 0.000 0.799 174 A CB 1.482 20.496 19.000 0.023 0.000 1.363 174 A HN 0.536 nan 8.150 nan 0.000 0.507 175 I N 0.268 120.710 120.570 -0.213 0.000 2.647 175 I HA 0.477 4.647 4.170 -0.001 0.000 0.295 175 I C -0.697 175.279 176.117 -0.234 0.000 1.078 175 I CA -0.053 61.064 61.300 -0.306 0.000 1.048 175 I CB 1.663 39.307 38.000 -0.593 0.000 1.239 175 I HN 0.534 nan 8.210 nan 0.000 0.421 176 T N 4.860 119.277 114.554 -0.228 0.000 2.829 176 T HA 0.396 4.745 4.350 -0.001 0.000 0.280 176 T C -1.053 173.537 174.700 -0.182 0.000 0.999 176 T CA -0.337 61.600 62.100 -0.272 0.000 0.983 176 T CB 1.258 69.883 68.868 -0.406 0.000 0.968 176 T HN 0.352 nan 8.240 nan 0.000 0.446 177 Y N 3.197 123.346 120.300 -0.252 0.000 2.331 177 Y HA 0.420 4.970 4.550 -0.001 0.000 0.338 177 Y C -0.339 175.465 175.900 -0.160 0.000 0.976 177 Y CA -1.123 56.872 58.100 -0.174 0.000 1.137 177 Y CB 0.871 39.268 38.460 -0.106 0.000 1.172 177 Y HN 0.484 nan 8.280 nan 0.000 0.478 178 D N 4.122 124.054 120.400 -0.780 0.000 2.303 178 D HA 0.089 4.728 4.640 -0.001 0.000 0.236 178 D C 0.927 176.711 176.300 -0.861 0.000 1.068 178 D CA 0.067 53.713 54.000 -0.589 0.000 0.830 178 D CB 1.816 42.358 40.800 -0.430 0.000 1.109 178 D HN 0.821 nan 8.370 nan 0.000 0.496 179 T N 0.456 114.683 114.554 -0.544 0.000 2.788 179 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 179 T C 2.168 176.699 174.700 -0.280 0.000 1.044 179 T CA 1.015 62.873 62.100 -0.404 0.000 1.139 179 T CB -0.607 68.091 68.868 -0.284 0.000 0.867 179 T HN 0.528 nan 8.240 nan 0.000 0.454 180 C N 1.642 120.758 119.300 -0.306 0.000 2.453 180 C HA -0.026 4.433 4.460 -0.001 0.000 0.277 180 C C 2.655 177.674 174.990 0.050 0.000 1.262 180 C CA 1.046 59.980 59.018 -0.140 0.000 1.718 180 C CB -1.494 26.097 27.740 -0.248 0.000 2.031 180 C HN 0.750 nan 8.230 nan 0.000 0.480 181 H N -0.278 118.768 119.070 -0.039 0.000 2.353 181 H HA -0.017 4.538 4.556 -0.001 0.000 0.300 181 H C 2.506 177.858 175.328 0.039 0.000 1.090 181 H CA 1.176 57.228 56.048 0.006 0.000 1.327 181 H CB -0.434 29.300 29.762 -0.046 0.000 1.383 181 H HN 0.614 nan 8.280 nan 0.000 0.508 182 G N 0.514 109.340 108.800 0.043 0.000 2.421 182 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.216 182 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.216 182 G C 1.470 176.597 174.900 0.378 0.000 1.171 182 G CA 0.605 45.859 45.100 0.256 0.000 0.775 182 G HN 0.310 nan 8.290 nan 0.000 0.543 183 F N 1.880 121.879 119.950 0.082 0.000 2.126 183 F HA -0.067 4.460 4.527 -0.001 0.000 0.299 183 F C 2.275 178.103 175.800 0.047 0.000 1.096 183 F CA 1.701 59.724 58.000 0.038 0.000 1.255 183 F CB -0.171 38.803 39.000 -0.043 0.000 0.997 183 F HN 0.083 nan 8.300 nan 0.000 0.479 184 D N -0.577 119.930 120.400 0.179 0.000 2.190 184 D HA -0.141 4.498 4.640 -0.001 0.000 0.200 184 D C 1.993 178.294 176.300 0.002 0.000 0.992 184 D CA 1.543 55.588 54.000 0.074 0.000 0.854 184 D CB -0.169 40.715 40.800 0.139 0.000 0.936 184 D HN 0.227 nan 8.370 nan 0.000 0.462 185 S N -1.680 114.068 115.700 0.079 0.000 2.557 185 S HA 0.383 4.853 4.470 -0.001 0.000 0.223 185 S C 1.410 175.957 174.600 -0.087 0.000 0.969 185 S CA 0.340 58.582 58.200 0.070 0.000 0.927 185 S CB 1.321 64.685 63.200 0.273 0.000 0.806 185 S HN 0.387 nan 8.310 nan 0.000 0.489 186 G N 0.846 109.554 108.800 -0.153 0.000 2.179 186 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 186 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 186 G C -0.239 174.503 174.900 -0.263 0.000 0.990 186 G CA -0.633 44.308 45.100 -0.266 0.000 0.646 186 G HN 0.492 nan 8.290 nan 0.000 0.517 187 Y N 1.872 122.175 120.300 0.004 0.000 2.624 187 Y HA 0.454 5.003 4.550 -0.001 0.000 0.354 187 Y C 0.472 176.413 175.900 0.067 0.000 1.051 187 Y CA -0.564 57.571 58.100 0.060 0.000 1.377 187 Y CB 0.883 39.451 38.460 0.180 0.000 1.168 187 Y HN 0.091 nan 8.280 nan 0.000 0.525 188 D N 4.758 125.233 120.400 0.126 0.000 2.500 188 D HA 0.107 4.746 4.640 -0.001 0.000 0.219 188 D C 0.791 177.150 176.300 0.100 0.000 1.137 188 D CA -0.293 53.778 54.000 0.117 0.000 0.946 188 D CB 0.096 40.906 40.800 0.015 0.000 1.022 188 D HN 0.629 nan 8.370 nan 0.000 0.518 189 I N 0.553 121.168 120.570 0.075 0.000 3.564 189 I HA 0.040 4.210 4.170 -0.001 0.000 0.294 189 I C 1.527 177.593 176.117 -0.084 0.000 1.289 189 I CA 0.338 61.605 61.300 -0.054 0.000 1.325 189 I CB -0.324 37.484 38.000 -0.319 0.000 1.039 189 I HN 0.166 nan 8.210 nan 0.000 0.474 190 T N -2.224 112.302 114.554 -0.047 0.000 3.118 190 T HA 0.159 4.508 4.350 -0.001 0.000 0.260 190 T C 0.736 175.428 174.700 -0.013 0.000 1.139 190 T CA 0.189 62.240 62.100 -0.082 0.000 1.085 190 T CB -0.080 68.755 68.868 -0.055 0.000 0.934 190 T HN 0.162 nan 8.240 nan 0.000 0.518 191 K N 1.603 122.020 120.400 0.028 0.000 2.324 191 K HA 0.328 4.647 4.320 -0.001 0.000 0.253 191 K C 0.792 177.446 176.600 0.090 0.000 0.932 191 K CA -0.622 55.696 56.287 0.051 0.000 0.799 191 K CB 2.211 34.736 32.500 0.042 0.000 1.154 191 K HN 0.313 nan 8.250 nan 0.000 0.425 192 K N 0.517 121.004 120.400 0.144 0.000 2.280 192 K HA -0.147 4.172 4.320 -0.001 0.000 0.202 192 K C 0.580 177.294 176.600 0.191 0.000 1.047 192 K CA 1.614 58.064 56.287 0.273 0.000 0.942 192 K CB 0.149 32.828 32.500 0.298 0.000 0.739 192 K HN 0.349 nan 8.250 nan 0.000 0.457 193 E N 0.920 121.184 120.200 0.107 0.000 2.152 193 E HA -0.014 4.336 4.350 -0.001 0.000 0.192 193 E C 2.144 178.761 176.600 0.029 0.000 0.983 193 E CA 1.155 57.595 56.400 0.068 0.000 0.818 193 E CB -0.272 29.458 29.700 0.049 0.000 0.758 193 E HN 0.552 nan 8.360 nan 0.000 0.467 194 G N 0.403 109.217 108.800 0.023 0.000 2.394 194 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.215 194 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.215 194 G C 1.702 176.583 174.900 -0.031 0.000 1.165 194 G CA 0.723 45.831 45.100 0.013 0.000 0.784 194 G HN 0.171 nan 8.290 nan 0.000 0.535 195 V N 0.787 120.639 119.914 -0.103 0.000 2.343 195 V HA -0.175 3.944 4.120 -0.001 0.000 0.247 195 V C 2.644 178.486 176.094 -0.420 0.000 1.051 195 V CA 2.212 64.324 62.300 -0.314 0.000 1.036 195 V CB -0.568 30.875 31.823 -0.633 0.000 0.654 195 V HN 0.439 nan 8.190 nan 0.000 0.451 196 E N 0.322 120.339 120.200 -0.303 0.000 2.085 196 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 196 E C 2.327 178.886 176.600 -0.069 0.000 0.994 196 E CA 1.412 57.732 56.400 -0.133 0.000 0.801 196 E CB -0.374 29.355 29.700 0.048 0.000 0.743 196 E HN 0.601 nan 8.360 nan 0.000 0.453 197 A N 0.921 123.719 122.820 -0.035 0.000 1.933 197 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 197 A C 2.129 179.716 177.584 0.006 0.000 1.175 197 A CA 1.013 53.051 52.037 0.001 0.000 0.628 197 A CB -0.473 18.540 19.000 0.022 0.000 0.814 197 A HN 0.237 nan 8.150 nan 0.000 0.444 198 L N -0.128 121.079 121.223 -0.026 0.000 1.994 198 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 198 L C 2.288 179.087 176.870 -0.117 0.000 1.071 198 L CA 1.770 56.566 54.840 -0.073 0.000 0.745 198 L CB -0.607 41.340 42.059 -0.186 0.000 0.892 198 L HN 0.395 nan 8.230 nan 0.000 0.431 199 L N -0.179 120.959 121.223 -0.143 0.000 2.042 199 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 199 L C 2.373 179.220 176.870 -0.039 0.000 1.076 199 L CA 1.330 56.108 54.840 -0.102 0.000 0.749 199 L CB -0.936 41.050 42.059 -0.123 0.000 0.893 199 L HN 0.382 nan 8.230 nan 0.000 0.432 200 N N -0.085 118.598 118.700 -0.028 0.000 2.120 200 N HA -0.221 4.518 4.740 -0.001 0.000 0.188 200 N C 1.790 177.295 175.510 -0.009 0.000 1.024 200 N CA 1.260 54.305 53.050 -0.007 0.000 0.852 200 N CB -0.160 38.327 38.487 0.000 0.000 1.003 200 N HN 0.414 nan 8.380 nan 0.000 0.424 201 E N 0.547 120.744 120.200 -0.003 0.000 2.072 201 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 201 E C 1.996 178.585 176.600 -0.019 0.000 0.985 201 E CA 0.654 57.051 56.400 -0.005 0.000 0.801 201 E CB -0.017 29.714 29.700 0.052 0.000 0.750 201 E HN 0.265 nan 8.360 nan 0.000 0.452 202 I N 0.808 121.400 120.570 0.036 0.000 2.179 202 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 202 I C 2.568 178.761 176.117 0.127 0.000 1.088 202 I CA 1.498 62.899 61.300 0.169 0.000 1.357 202 I CB -0.260 37.807 38.000 0.112 0.000 1.051 202 I HN 0.179 nan 8.210 nan 0.000 0.409 203 E N 0.742 120.973 120.200 0.051 0.000 2.085 203 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 203 E C 2.185 178.785 176.600 -0.000 0.000 0.994 203 E CA 2.078 58.500 56.400 0.037 0.000 0.801 203 E CB -0.206 29.507 29.700 0.022 0.000 0.743 203 E HN 0.350 nan 8.360 nan 0.000 0.453 204 S N -1.371 114.304 115.700 -0.042 0.000 2.406 204 S HA -0.011 4.459 4.470 -0.001 0.000 0.224 204 S C 1.734 176.235 174.600 -0.164 0.000 1.030 204 S CA 0.624 58.778 58.200 -0.077 0.000 0.958 204 S CB -0.201 62.961 63.200 -0.064 0.000 0.811 204 S HN 0.266 nan 8.310 nan 0.000 0.489 205 L N 0.010 121.044 121.223 -0.315 0.000 2.095 205 L HA 0.333 4.673 4.340 -0.001 0.000 0.204 205 L C 1.499 177.921 176.870 -0.747 0.000 1.080 205 L CA 1.744 56.175 54.840 -0.682 0.000 0.759 205 L CB -0.691 40.654 42.059 -1.190 0.000 0.914 205 L HN 0.459 nan 8.230 nan 0.000 0.439 206 F N -1.891 118.060 119.950 0.002 0.000 2.784 206 F HA 0.545 5.071 4.527 -0.001 0.000 0.316 206 F C 1.167 176.972 175.800 0.008 0.000 1.026 206 F CA 0.116 58.120 58.000 0.006 0.000 1.188 206 F CB -0.156 38.846 39.000 0.004 0.000 0.999 206 F HN -0.052 nan 8.300 nan 0.000 0.605 207 G N 1.496 110.397 108.800 0.169 0.000 2.777 207 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.686 207 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.686 207 G C 0.139 175.115 174.900 0.125 0.000 1.177 207 G CA -0.513 44.656 45.100 0.114 0.000 0.775 207 G HN 0.216 nan 8.290 nan 0.000 0.613 208 L N 0.823 122.094 121.223 0.081 0.000 2.275 208 L HA -0.026 4.313 4.340 -0.001 0.000 0.215 208 L C 2.724 179.623 176.870 0.048 0.000 1.119 208 L CA 2.092 56.969 54.840 0.061 0.000 0.790 208 L CB -0.174 41.911 42.059 0.044 0.000 0.919 208 L HN 0.918 nan 8.230 nan 0.000 0.443 209 E N -0.652 119.580 120.200 0.053 0.000 2.482 209 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 209 E C 1.898 178.522 176.600 0.041 0.000 1.047 209 E CA 0.526 56.953 56.400 0.046 0.000 0.869 209 E CB -0.092 29.638 29.700 0.050 0.000 0.836 209 E HN 0.060 nan 8.360 nan 0.000 0.520 210 R N 0.129 120.657 120.500 0.046 0.000 2.276 210 R HA 0.189 4.529 4.340 -0.001 0.000 0.203 210 R C 0.085 176.346 176.300 -0.065 0.000 1.017 210 R CA 0.063 56.170 56.100 0.011 0.000 1.010 210 R CB -0.793 29.533 30.300 0.043 0.000 0.900 210 R HN 0.291 nan 8.270 nan 0.000 0.469 211 L N 1.958 123.152 121.223 -0.048 0.000 2.312 211 L HA 0.160 4.500 4.340 -0.001 0.000 0.287 211 L C 0.540 177.365 176.870 -0.075 0.000 1.091 211 L CA 0.383 55.176 54.840 -0.078 0.000 0.846 211 L CB 0.763 42.799 42.059 -0.039 0.000 1.219 211 L HN -0.212 nan 8.230 nan 0.000 0.439 212 K N 4.813 125.133 120.400 -0.134 0.000 2.352 212 K HA 0.284 4.603 4.320 -0.001 0.000 0.194 212 K C -0.062 176.433 176.600 -0.174 0.000 1.038 212 K CA 0.379 56.564 56.287 -0.170 0.000 1.023 212 K CB 0.186 32.492 32.500 -0.323 0.000 0.840 212 K HN 0.714 nan 8.250 nan 0.000 0.519 213 M N 0.171 119.623 119.600 -0.247 0.000 2.389 213 M HA 0.337 4.816 4.480 -0.001 0.000 0.291 213 M C -1.977 174.186 176.300 -0.228 0.000 1.128 213 M CA -0.401 54.665 55.300 -0.391 0.000 0.942 213 M CB 1.598 33.616 32.600 -0.971 0.000 1.783 213 M HN -0.141 nan 8.290 nan 0.000 0.501 214 I N 3.342 123.879 120.570 -0.055 0.000 2.404 214 I HA 0.364 4.533 4.170 -0.001 0.000 0.293 214 I C -0.670 175.471 176.117 0.039 0.000 0.992 214 I CA -0.587 60.749 61.300 0.060 0.000 1.149 214 I CB 1.855 40.032 38.000 0.295 0.000 1.315 214 I HN 0.693 nan 8.210 nan 0.000 0.446 215 H N 5.948 124.980 119.070 -0.062 0.000 2.723 215 H HA 0.258 4.813 4.556 -0.001 0.000 0.294 215 H C -0.663 174.587 175.328 -0.130 0.000 1.079 215 H CA -0.911 55.071 56.048 -0.110 0.000 1.411 215 H CB 1.214 30.880 29.762 -0.160 0.000 1.439 215 H HN 0.279 nan 8.280 nan 0.000 0.474 216 L N 5.005 126.251 121.223 0.037 0.000 2.302 216 L HA 0.207 4.546 4.340 -0.001 0.000 0.285 216 L C -0.730 176.066 176.870 -0.124 0.000 1.090 216 L CA -0.068 54.744 54.840 -0.046 0.000 0.866 216 L CB -0.361 41.663 42.059 -0.058 0.000 1.244 216 L HN 0.630 nan 8.230 nan 0.000 0.435 217 N N 2.690 121.311 118.700 -0.132 0.000 2.295 217 N HA 0.309 5.048 4.740 -0.001 0.000 0.293 217 N C -1.210 174.312 175.510 0.021 0.000 1.040 217 N CA -0.856 52.088 53.050 -0.178 0.000 0.840 217 N CB 1.655 39.795 38.487 -0.577 0.000 1.468 217 N HN 0.438 nan 8.380 nan 0.000 0.478 218 D N 0.143 120.605 120.400 0.102 0.000 2.398 218 D HA 0.229 4.868 4.640 -0.001 0.000 0.247 218 D C -0.607 175.689 176.300 -0.006 0.000 1.227 218 D CA 0.257 54.309 54.000 0.086 0.000 0.980 218 D CB 1.395 42.285 40.800 0.150 0.000 1.106 218 D HN 0.259 nan 8.370 nan 0.000 0.493 219 S N 0.034 115.719 115.700 -0.025 0.000 2.500 219 S HA 0.240 4.709 4.470 -0.001 0.000 0.301 219 S C 0.785 175.496 174.600 0.186 0.000 1.092 219 S CA -0.698 57.579 58.200 0.128 0.000 1.030 219 S CB 1.115 64.450 63.200 0.225 0.000 1.031 219 S HN 0.263 nan 8.310 nan 0.000 0.483 220 K N 2.267 122.772 120.400 0.175 0.000 2.288 220 K HA 0.050 4.370 4.320 -0.001 0.000 0.201 220 K C -0.347 176.190 176.600 -0.105 0.000 1.048 220 K CA 1.138 57.404 56.287 -0.035 0.000 0.956 220 K CB -0.136 32.242 32.500 -0.204 0.000 0.746 220 K HN 0.620 nan 8.250 nan 0.000 0.461 221 Y N -0.157 120.338 120.300 0.325 0.000 2.598 221 Y HA 0.310 4.860 4.550 -0.001 0.000 0.340 221 Y C -2.133 173.700 175.900 -0.112 0.000 1.038 221 Y CA -2.941 55.209 58.100 0.084 0.000 1.100 221 Y CB 0.961 39.429 38.460 0.013 0.000 1.281 221 Y HN -0.173 nan 8.280 nan 0.000 0.488 222 P HA 0.014 nan 4.420 nan 0.000 0.272 222 P C -0.774 176.352 177.300 -0.289 0.000 1.240 222 P CA -0.417 62.381 63.100 -0.504 0.000 0.791 222 P CB 0.520 31.873 31.700 -0.578 0.000 0.978 223 L N 1.599 122.448 121.223 -0.623 0.000 2.640 223 L HA 0.176 4.515 4.340 -0.001 0.000 0.280 223 L C 1.353 177.912 176.870 -0.520 0.000 1.229 223 L CA 2.047 56.225 54.840 -1.103 0.000 0.919 223 L CB -1.285 40.186 42.059 -0.980 0.000 1.168 223 L HN 0.770 nan 8.230 nan 0.000 0.496 224 G N 2.749 111.300 108.800 -0.415 0.000 2.179 224 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 224 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 224 G C 0.910 175.706 174.900 -0.175 0.000 0.977 224 G CA 0.456 45.411 45.100 -0.241 0.000 0.641 224 G HN 1.373 nan 8.290 nan 0.000 0.533 225 A N 0.101 122.828 122.820 -0.154 0.000 2.119 225 A HA 0.609 4.928 4.320 -0.001 0.000 0.217 225 A C 2.321 179.814 177.584 -0.151 0.000 1.153 225 A CA 1.968 53.923 52.037 -0.137 0.000 0.692 225 A CB -0.578 18.371 19.000 -0.085 0.000 0.799 225 A HN 2.514 nan 8.150 nan 0.000 0.458 226 A N -1.252 121.504 122.820 -0.106 0.000 2.687 226 A HA -0.199 4.121 4.320 -0.001 0.000 0.299 226 A C 1.193 178.699 177.584 -0.130 0.000 1.497 226 A CA 1.427 53.401 52.037 -0.105 0.000 0.751 226 A CB -1.629 17.283 19.000 -0.146 0.000 1.048 226 A HN 0.402 nan 8.150 nan 0.000 0.464 227 K N -0.288 120.044 120.400 -0.114 0.000 2.365 227 K HA 0.087 4.406 4.320 -0.001 0.000 0.195 227 K C 0.534 177.123 176.600 -0.018 0.000 1.079 227 K CA 0.660 56.827 56.287 -0.199 0.000 0.979 227 K CB 0.154 32.300 32.500 -0.592 0.000 0.929 227 K HN 0.741 nan 8.250 nan 0.000 0.523 228 D N 1.620 122.089 120.400 0.115 0.000 2.705 228 D HA -0.149 4.490 4.640 -0.001 0.000 0.240 228 D C -1.080 175.344 176.300 0.206 0.000 1.137 228 D CA 0.495 54.619 54.000 0.206 0.000 0.677 228 D CB -0.367 40.492 40.800 0.097 0.000 1.049 228 D HN -0.027 nan 8.370 nan 0.000 0.427 229 R N 1.513 122.196 120.500 0.306 0.000 2.422 229 R HA 0.311 4.650 4.340 -0.001 0.000 0.307 229 R C -0.066 176.435 176.300 0.335 0.000 1.004 229 R CA -0.530 55.734 56.100 0.273 0.000 0.882 229 R CB 0.804 31.323 30.300 0.365 0.000 1.164 229 R HN 0.439 nan 8.270 nan 0.000 0.489 230 H N 0.646 119.784 119.070 0.113 0.000 2.679 230 H HA 0.188 4.743 4.556 -0.001 0.000 0.369 230 H C 0.066 175.425 175.328 0.052 0.000 1.178 230 H CA -0.128 55.961 56.048 0.068 0.000 1.419 230 H CB 1.406 31.188 29.762 0.034 0.000 1.458 230 H HN 0.381 nan 8.280 nan 0.000 0.605 231 E N 0.915 121.211 120.200 0.160 0.000 2.393 231 E HA 0.207 4.557 4.350 -0.001 0.000 0.273 231 E C -0.920 175.718 176.600 0.063 0.000 0.918 231 E CA -0.996 55.454 56.400 0.082 0.000 0.773 231 E CB 1.092 30.817 29.700 0.042 0.000 1.275 231 E HN 0.394 nan 8.360 nan 0.000 0.451 232 R N 2.114 122.638 120.500 0.041 0.000 2.698 232 R HA 0.136 4.476 4.340 -0.001 0.000 0.266 232 R C 0.250 176.568 176.300 0.030 0.000 1.026 232 R CA -0.249 55.870 56.100 0.032 0.000 1.102 232 R CB -0.112 30.196 30.300 0.014 0.000 0.978 232 R HN 0.541 nan 8.270 nan 0.000 0.436 233 I N 1.888 122.460 120.570 0.004 0.000 2.662 233 I HA -0.063 4.106 4.170 -0.001 0.000 0.285 233 I C 1.682 177.828 176.117 0.048 0.000 1.161 233 I CA 1.180 62.464 61.300 -0.027 0.000 1.415 233 I CB -0.425 37.461 38.000 -0.189 0.000 1.385 233 I HN 0.969 nan 8.210 nan 0.000 0.552 234 G N 4.898 113.785 108.800 0.144 0.000 2.217 234 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.246 234 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.246 234 G C 0.962 175.873 174.900 0.017 0.000 0.990 234 G CA 0.447 45.605 45.100 0.097 0.000 0.627 234 G HN 0.524 nan 8.290 nan 0.000 0.522 235 S N 0.365 116.063 115.700 -0.002 0.000 2.556 235 S HA 0.501 4.970 4.470 -0.001 0.000 0.216 235 S C 1.246 175.771 174.600 -0.126 0.000 0.970 235 S CA 0.835 59.001 58.200 -0.056 0.000 0.912 235 S CB 0.536 63.714 63.200 -0.038 0.000 0.790 235 S HN 1.191 nan 8.310 nan 0.000 0.504 236 G N -0.350 108.374 108.800 -0.126 0.000 3.209 236 G HA2 0.554 4.513 3.960 -0.001 0.000 0.236 236 G HA3 0.554 4.513 3.960 -0.001 0.000 0.236 236 G C -0.170 174.566 174.900 -0.273 0.000 1.329 236 G CA -0.625 44.359 45.100 -0.193 0.000 1.015 236 G HN 0.214 nan 8.290 nan 0.000 0.571 237 F N -0.355 119.518 119.950 -0.129 0.000 2.661 237 F HA 0.227 4.754 4.527 -0.000 0.000 0.298 237 F C 2.319 177.924 175.800 -0.325 0.000 1.137 237 F CA 0.365 58.310 58.000 -0.092 0.000 1.454 237 F CB 0.039 39.120 39.000 0.135 0.000 1.103 237 F HN 0.134 nan 8.300 nan 0.000 0.577 238 I N -0.772 119.466 120.570 -0.552 0.000 2.235 238 I HA 0.085 4.254 4.170 -0.001 0.000 0.241 238 I C 1.589 177.357 176.117 -0.582 0.000 1.085 238 I CA 0.819 61.581 61.300 -0.897 0.000 1.378 238 I CB -0.902 36.258 38.000 -1.401 0.000 1.076 238 I HN 0.207 nan 8.210 nan 0.000 0.415 239 G N 0.922 109.485 108.800 -0.395 0.000 2.828 239 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.463 239 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.463 239 G C 0.283 175.128 174.900 -0.092 0.000 1.394 239 G CA 0.027 45.022 45.100 -0.176 0.000 0.862 239 G HN 0.349 nan 8.290 nan 0.000 0.540 240 E N 0.229 120.430 120.200 0.002 0.000 2.047 240 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 240 E C 2.380 178.847 176.600 -0.221 0.000 0.987 240 E CA 1.535 57.962 56.400 0.045 0.000 0.799 240 E CB -0.071 29.750 29.700 0.202 0.000 0.752 240 E HN 0.725 nan 8.360 nan 0.000 0.449 241 E N 0.427 120.492 120.200 -0.226 0.000 2.058 241 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 241 E C 2.282 178.639 176.600 -0.406 0.000 0.997 241 E CA 0.978 57.120 56.400 -0.429 0.000 0.801 241 E CB -0.318 29.318 29.700 -0.107 0.000 0.746 241 E HN 0.290 nan 8.360 nan 0.000 0.450 242 G N 1.126 109.719 108.800 -0.346 0.000 2.446 242 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 242 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 242 G C 1.264 175.848 174.900 -0.527 0.000 1.168 242 G CA 0.686 45.530 45.100 -0.426 0.000 0.771 242 G HN 0.112 nan 8.290 nan 0.000 0.551 243 F N 1.805 121.443 119.950 -0.520 0.000 2.216 243 F HA 0.103 4.630 4.527 -0.001 0.000 0.300 243 F C 2.996 178.182 175.800 -1.023 0.000 1.085 243 F CA 0.542 58.026 58.000 -0.860 0.000 1.326 243 F CB -0.537 37.893 39.000 -0.949 0.000 1.027 243 F HN 0.249 nan 8.300 nan 0.000 0.497 244 A N -0.242 122.257 122.820 -0.534 0.000 1.933 244 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 244 A C 2.413 179.882 177.584 -0.191 0.000 1.175 244 A CA 1.838 53.632 52.037 -0.406 0.000 0.628 244 A CB -1.184 17.254 19.000 -0.937 0.000 0.814 244 A HN 0.173 nan 8.150 nan 0.000 0.444 245 V N -1.302 118.503 119.914 -0.182 0.000 2.295 245 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 245 V C 2.259 178.475 176.094 0.202 0.000 1.049 245 V CA 2.147 64.460 62.300 0.023 0.000 1.024 245 V CB -0.915 30.927 31.823 0.031 0.000 0.648 245 V HN 0.621 nan 8.190 nan 0.000 0.447 246 F N 0.478 120.366 119.950 -0.103 0.000 2.126 246 F HA -0.180 4.346 4.527 -0.002 0.000 0.299 246 F C 2.057 177.960 175.800 0.172 0.000 1.096 246 F CA 1.535 59.512 58.000 -0.037 0.000 1.255 246 F CB -0.472 38.386 39.000 -0.236 0.000 0.997 246 F HN 0.156 nan 8.300 nan 0.000 0.479 247 F N 0.461 120.427 119.950 0.026 0.000 2.365 247 F HA -0.080 4.446 4.527 -0.001 0.000 0.300 247 F C 2.834 178.694 175.800 0.101 0.000 1.090 247 F CA 0.885 58.869 58.000 -0.026 0.000 1.408 247 F CB -1.914 37.113 39.000 0.044 0.000 1.060 247 F HN 0.128 nan 8.300 nan 0.000 0.534 248 S N -1.084 114.773 115.700 0.262 0.000 2.555 248 S HA -0.065 4.404 4.470 -0.001 0.000 0.230 248 S C 0.545 175.119 174.600 -0.043 0.000 0.978 248 S CA -0.021 58.235 58.200 0.093 0.000 0.934 248 S CB -1.105 62.085 63.200 -0.017 0.000 0.766 248 S HN 0.072 nan 8.310 nan 0.000 0.533 249 F N 2.397 122.363 119.950 0.026 0.000 2.424 249 F HA 0.466 4.992 4.527 -0.001 0.000 0.356 249 F C 1.395 177.204 175.800 0.015 0.000 1.110 249 F CA -0.971 57.027 58.000 -0.003 0.000 1.161 249 F CB 1.264 40.228 39.000 -0.060 0.000 1.115 249 F HN -0.009 nan 8.300 nan 0.000 0.507 250 K N 2.204 122.680 120.400 0.128 0.000 2.074 250 K HA -0.235 4.085 4.320 -0.001 0.000 0.209 250 K C 1.481 178.143 176.600 0.104 0.000 1.048 250 K CA 1.994 58.337 56.287 0.094 0.000 0.926 250 K CB 0.062 32.594 32.500 0.054 0.000 0.713 250 K HN 0.611 nan 8.250 nan 0.000 0.444 251 E N 0.231 120.508 120.200 0.128 0.000 2.118 251 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 251 E C 1.825 178.466 176.600 0.069 0.000 0.992 251 E CA 1.291 57.743 56.400 0.087 0.000 0.804 251 E CB -0.147 29.603 29.700 0.082 0.000 0.741 251 E HN 0.277 nan 8.360 nan 0.000 0.458 252 I N 0.941 121.553 120.570 0.069 0.000 2.353 252 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 252 I C 2.041 178.334 176.117 0.293 0.000 1.119 252 I CA 1.322 62.638 61.300 0.026 0.000 1.417 252 I CB -1.041 36.742 38.000 -0.361 0.000 1.078 252 I HN 0.215 nan 8.210 nan 0.000 0.421 253 Q N 0.319 120.264 119.800 0.242 0.000 2.167 253 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 253 Q C 1.772 177.734 176.000 -0.064 0.000 0.970 253 Q CA 0.845 56.716 55.803 0.115 0.000 0.855 253 Q CB -0.041 28.735 28.738 0.064 0.000 0.911 253 Q HN 0.426 nan 8.270 nan 0.000 0.438 254 E N 0.263 120.465 120.200 0.003 0.000 2.333 254 E HA -0.056 4.293 4.350 -0.001 0.000 0.198 254 E C 0.139 176.720 176.600 -0.031 0.000 1.007 254 E CA 0.424 56.811 56.400 -0.022 0.000 0.845 254 E CB 0.157 29.863 29.700 0.010 0.000 0.766 254 E HN 0.087 nan 8.360 nan 0.000 0.507 255 V N 2.294 122.209 119.914 0.001 0.000 2.483 255 V HA 0.224 4.343 4.120 -0.001 0.000 0.295 255 V C -2.376 173.705 176.094 -0.021 0.000 1.035 255 V CA -2.294 60.027 62.300 0.035 0.000 0.896 255 V CB 1.642 33.531 31.823 0.110 0.000 0.986 255 V HN -0.122 nan 8.190 nan 0.000 0.447 256 P HA 0.031 nan 4.420 nan 0.000 0.267 256 P C -1.025 176.355 177.300 0.132 0.000 1.205 256 P CA -0.062 63.025 63.100 -0.021 0.000 0.765 256 P CB 0.229 32.022 31.700 0.156 0.000 0.828 257 W N 4.717 125.996 121.300 -0.034 0.000 2.316 257 W HA 0.313 4.972 4.660 -0.002 0.000 0.308 257 W C -0.450 176.050 176.519 -0.033 0.000 1.106 257 W CA -0.394 56.933 57.345 -0.029 0.000 1.262 257 W CB 0.023 29.442 29.460 -0.069 0.000 1.233 257 W HN 0.178 nan 8.180 nan 0.000 0.447 258 I N 5.452 126.140 120.570 0.197 0.000 2.330 258 I HA 0.220 4.390 4.170 -0.001 0.000 0.289 258 I C 0.106 176.244 176.117 0.035 0.000 1.001 258 I CA -1.274 60.091 61.300 0.108 0.000 1.193 258 I CB 0.705 38.777 38.000 0.120 0.000 1.345 258 I HN 0.112 nan 8.210 nan 0.000 0.461 259 L N 6.908 128.101 121.223 -0.049 0.000 2.410 259 L HA 0.167 4.506 4.340 -0.001 0.000 0.273 259 L C 0.880 177.627 176.870 -0.204 0.000 1.144 259 L CA 0.278 55.040 54.840 -0.130 0.000 0.863 259 L CB 0.295 42.255 42.059 -0.165 0.000 1.140 259 L HN 0.569 nan 8.230 nan 0.000 0.463 260 E N 1.267 121.391 120.200 -0.126 0.000 2.995 260 E HA 0.089 4.438 4.350 -0.001 0.000 0.203 260 E C -0.101 176.601 176.600 0.170 0.000 0.980 260 E CA -0.210 56.165 56.400 -0.042 0.000 1.172 260 E CB 0.702 30.349 29.700 -0.087 0.000 1.088 260 E HN 0.751 nan 8.360 nan 0.000 0.463 261 T N -1.312 113.359 114.554 0.195 0.000 2.849 261 T HA 0.322 4.671 4.350 -0.001 0.000 0.284 261 T C -2.416 172.428 174.700 0.240 0.000 1.004 261 T CA -1.908 60.322 62.100 0.218 0.000 1.021 261 T CB 0.912 69.872 68.868 0.154 0.000 1.013 261 T HN -0.232 nan 8.240 nan 0.000 0.527 262 P HA 0.477 nan 4.420 nan 0.000 0.269 262 P C 0.626 177.884 177.300 -0.071 0.000 1.209 262 P CA 0.917 64.037 63.100 0.034 0.000 0.776 262 P CB 0.068 31.779 31.700 0.017 0.000 0.876 263 G N 0.452 109.188 108.800 -0.107 0.000 2.525 263 G HA2 0.299 4.259 3.960 -0.001 0.000 0.685 263 G HA3 0.299 4.259 3.960 -0.001 0.000 0.685 263 G C -0.187 174.544 174.900 -0.282 0.000 1.290 263 G CA -0.530 44.452 45.100 -0.197 0.000 0.915 263 G HN 0.746 nan 8.290 nan 0.000 0.548 264 G N -1.247 107.408 108.800 -0.243 0.000 2.782 264 G HA2 0.509 4.469 3.960 -0.001 0.000 0.201 264 G HA3 0.509 4.469 3.960 -0.001 0.000 0.201 264 G C 1.004 175.808 174.900 -0.161 0.000 1.374 264 G CA 0.682 45.699 45.100 -0.139 0.000 1.039 264 G HN 0.715 nan 8.290 nan 0.000 0.576 265 N N -0.114 118.593 118.700 0.011 0.000 2.104 265 N HA -0.130 4.610 4.740 -0.001 0.000 0.190 265 N C 1.899 177.419 175.510 0.017 0.000 1.024 265 N CA 1.375 54.467 53.050 0.069 0.000 0.853 265 N CB -0.175 38.339 38.487 0.046 0.000 1.008 265 N HN 0.703 nan 8.380 nan 0.000 0.424 266 E N 0.609 120.790 120.200 -0.030 0.000 2.077 266 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 266 E C 1.116 177.688 176.600 -0.046 0.000 0.989 266 E CA 1.051 57.435 56.400 -0.028 0.000 0.800 266 E CB 0.151 29.832 29.700 -0.032 0.000 0.746 266 E HN 0.231 nan 8.360 nan 0.000 0.452 267 E N -0.614 119.511 120.200 -0.126 0.000 2.150 267 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 267 E C 1.643 178.186 176.600 -0.094 0.000 0.985 267 E CA 1.152 57.464 56.400 -0.146 0.000 0.814 267 E CB -0.190 29.364 29.700 -0.244 0.000 0.752 267 E HN 0.499 nan 8.360 nan 0.000 0.466 268 H N -0.800 118.280 119.070 0.017 0.000 2.470 268 H HA 0.175 4.731 4.556 -0.001 0.000 0.289 268 H C 1.885 177.230 175.328 0.029 0.000 1.033 268 H CA 0.601 56.662 56.048 0.022 0.000 1.331 268 H CB 0.210 29.989 29.762 0.029 0.000 1.414 268 H HN 0.199 nan 8.280 nan 0.000 0.545 269 A N 1.191 124.090 122.820 0.132 0.000 1.933 269 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 269 A C 2.016 179.650 177.584 0.084 0.000 1.175 269 A CA 1.629 53.723 52.037 0.095 0.000 0.628 269 A CB -0.209 18.827 19.000 0.061 0.000 0.814 269 A HN 0.445 nan 8.150 nan 0.000 0.444 270 E N -0.219 120.018 120.200 0.061 0.000 2.072 270 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 270 E C 1.404 178.041 176.600 0.062 0.000 0.985 270 E CA 1.108 57.540 56.400 0.052 0.000 0.801 270 E CB -0.180 29.535 29.700 0.026 0.000 0.750 270 E HN 0.505 nan 8.360 nan 0.000 0.452 271 D N 0.698 121.139 120.400 0.069 0.000 2.144 271 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 271 D C 1.911 178.236 176.300 0.042 0.000 0.984 271 D CA 0.769 54.803 54.000 0.057 0.000 0.834 271 D CB -0.105 40.745 40.800 0.083 0.000 0.955 271 D HN 0.170 nan 8.370 nan 0.000 0.465 272 I N 0.698 121.311 120.570 0.073 0.000 2.226 272 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 272 I C 2.213 178.414 176.117 0.139 0.000 1.100 272 I CA 1.089 62.432 61.300 0.072 0.000 1.374 272 I CB -0.131 37.950 38.000 0.134 0.000 1.057 272 I HN -0.039 nan 8.210 nan 0.000 0.413 273 K N 0.756 121.255 120.400 0.165 0.000 2.032 273 K HA -0.256 4.063 4.320 -0.001 0.000 0.209 273 K C 2.151 178.846 176.600 0.159 0.000 1.048 273 K CA 1.487 57.890 56.287 0.192 0.000 0.927 273 K CB -0.186 32.389 32.500 0.125 0.000 0.712 273 K HN 0.001 nan 8.250 nan 0.000 0.441 274 K N 1.343 121.803 120.400 0.100 0.000 2.074 274 K HA -0.148 4.171 4.320 -0.001 0.000 0.209 274 K C 1.768 178.423 176.600 0.093 0.000 1.048 274 K CA 1.385 57.726 56.287 0.090 0.000 0.926 274 K CB -0.465 32.070 32.500 0.060 0.000 0.713 274 K HN -0.062 nan 8.250 nan 0.000 0.444 275 V N 0.382 120.300 119.914 0.007 0.000 2.343 275 V HA -0.202 3.917 4.120 -0.001 0.000 0.247 275 V C 2.005 178.033 176.094 -0.110 0.000 1.051 275 V CA 1.863 64.116 62.300 -0.079 0.000 1.036 275 V CB -0.597 31.028 31.823 -0.329 0.000 0.654 275 V HN 0.204 nan 8.190 nan 0.000 0.451 276 F N 0.293 120.294 119.950 0.085 0.000 2.367 276 F HA -0.024 4.502 4.527 -0.001 0.000 0.298 276 F C 2.409 178.272 175.800 0.104 0.000 1.094 276 F CA 1.363 59.407 58.000 0.073 0.000 1.409 276 F CB -0.420 38.600 39.000 0.034 0.000 1.064 276 F HN 0.232 nan 8.300 nan 0.000 0.528 277 E N 0.929 121.285 120.200 0.261 0.000 2.047 277 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 277 E C 2.288 179.029 176.600 0.234 0.000 0.987 277 E CA 1.489 58.010 56.400 0.202 0.000 0.799 277 E CB -0.296 29.498 29.700 0.156 0.000 0.752 277 E HN 0.397 nan 8.360 nan 0.000 0.449 278 I N 0.959 121.695 120.570 0.278 0.000 2.163 278 I HA -0.299 3.871 4.170 -0.001 0.000 0.243 278 I C 2.480 178.871 176.117 0.457 0.000 1.085 278 I CA 1.122 62.665 61.300 0.406 0.000 1.347 278 I CB -0.194 38.035 38.000 0.381 0.000 1.044 278 I HN 0.247 nan 8.210 nan 0.000 0.408 279 I N 0.348 121.139 120.570 0.368 0.000 2.286 279 I HA -0.296 3.873 4.170 -0.001 0.000 0.248 279 I C 2.543 178.828 176.117 0.280 0.000 1.115 279 I CA 1.399 62.901 61.300 0.337 0.000 1.392 279 I CB -0.260 37.900 38.000 0.267 0.000 1.065 279 I HN 0.295 nan 8.210 nan 0.000 0.418 280 E N 1.359 121.704 120.200 0.242 0.000 2.028 280 E HA -0.257 4.092 4.350 -0.001 0.000 0.190 280 E C 2.284 178.963 176.600 0.131 0.000 0.984 280 E CA 1.128 57.628 56.400 0.167 0.000 0.800 280 E CB -0.018 29.764 29.700 0.136 0.000 0.758 280 E HN 0.192 nan 8.360 nan 0.000 0.448 281 K N -0.401 120.072 120.400 0.121 0.000 2.074 281 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 281 K C 1.366 177.892 176.600 -0.123 0.000 1.048 281 K CA 1.482 57.753 56.287 -0.027 0.000 0.926 281 K CB -0.164 32.284 32.500 -0.087 0.000 0.713 281 K HN 0.184 nan 8.250 nan 0.000 0.444 282 F N 0.067 120.072 119.950 0.093 0.000 2.765 282 F HA 0.219 4.746 4.527 -0.001 0.000 0.302 282 F C 1.121 176.968 175.800 0.078 0.000 1.111 282 F CA 0.483 58.532 58.000 0.083 0.000 1.359 282 F CB 0.697 39.754 39.000 0.095 0.000 1.097 282 F HN 0.254 nan 8.300 nan 0.000 0.577 283 G N 1.717 110.638 108.800 0.203 0.000 2.272 283 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.280 283 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.280 283 G C 0.074 175.066 174.900 0.154 0.000 1.067 283 G CA -0.363 44.822 45.100 0.142 0.000 0.902 283 G HN 0.151 nan 8.290 nan 0.000 0.500 284 I N 0.634 121.322 120.570 0.196 0.000 2.496 284 I HA 0.196 4.365 4.170 -0.001 0.000 0.285 284 I C 0.880 177.076 176.117 0.132 0.000 1.080 284 I CA -0.269 61.136 61.300 0.176 0.000 1.404 284 I CB 0.521 38.665 38.000 0.240 0.000 1.403 284 I HN 0.345 nan 8.210 nan 0.000 0.539 285 E N 5.527 125.783 120.200 0.094 0.000 2.283 285 E HA 0.379 4.729 4.350 -0.001 0.000 0.278 285 E C -0.031 176.614 176.600 0.076 0.000 1.027 285 E CA -0.688 55.754 56.400 0.069 0.000 0.843 285 E CB 1.769 31.493 29.700 0.041 0.000 1.062 285 E HN 0.460 nan 8.360 nan 0.000 0.401 286 V N 0.000 119.954 119.914 0.066 0.000 2.409 286 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 286 V CA 0.000 62.331 62.300 0.052 0.000 1.235 286 V CB 0.000 31.840 31.823 0.029 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556