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 2os2_1_A DATA FIRST_RESID 8 DATA SEQUENCE LNPSARIMTF YPTMEEFRNF SRYIAYIESQ GAHRAGLAKV VPPKEWKPRA DATA SEQUENCE SYDDIDDLVI PAPIQQLVTG QSGLFTQYNI QKKAMTVREF RKIANSDKYC DATA SEQUENCE TPRYSEFEEL ERKYWKNLTF NPPIYGADVN GTLYEKHVDE WNIGRLRTIL DATA SEQUENCE DLVEKESGIT IEGVNTPYLY FGMWKTSFAW HTEDMDLYSI NYLHFGEPKS DATA SEQUENCE WYSVPPEHGK RLERLAKGFF PGSAQSCEAF LRHKMTLISP LMLKKYGIPF DATA SEQUENCE DKVTQEAGEF MITFPYGYHA GFNHGFNCAE STNFATRRWI EYGKQAVLCS DATA SEQUENCE CRKDMVKISM DVFVRKFQPE RYKLWKAGKD NTVIDHTLPT PEAAEFL 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.836 176.870 -0.057 0.000 1.165 8 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 8 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 9 N N 3.404 122.072 118.700 -0.053 0.000 2.705 9 N HA -0.149 4.594 4.740 0.006 0.000 0.255 9 N C -1.619 173.854 175.510 -0.061 0.000 1.008 9 N CA 0.970 53.980 53.050 -0.067 0.000 0.742 9 N CB 0.107 38.533 38.487 -0.102 0.000 0.906 9 N HN 0.487 nan 8.380 nan 0.000 0.541 10 P HA -0.130 nan 4.420 nan 0.000 0.220 10 P C 1.115 178.410 177.300 -0.009 0.000 1.148 10 P CA 1.543 64.631 63.100 -0.020 0.000 0.803 10 P CB -0.275 31.420 31.700 -0.009 0.000 0.782 11 S N -0.044 115.646 115.700 -0.015 0.000 2.481 11 S HA 0.178 4.652 4.470 0.006 0.000 0.231 11 S C 1.461 176.058 174.600 -0.005 0.000 0.996 11 S CA 0.559 58.753 58.200 -0.010 0.000 0.942 11 S CB -1.173 62.016 63.200 -0.018 0.000 0.768 11 S HN 0.303 nan 8.310 nan 0.000 0.520 12 A N 0.728 123.535 122.820 -0.022 0.000 2.822 12 A HA -0.182 4.142 4.320 0.006 0.000 0.287 12 A C 0.467 178.042 177.584 -0.015 0.000 1.479 12 A CA 0.701 52.721 52.037 -0.029 0.000 0.779 12 A CB -1.730 17.280 19.000 0.017 0.000 1.022 12 A HN 0.457 nan 8.150 nan 0.000 0.532 13 R N -0.618 119.866 120.500 -0.026 0.000 2.500 13 R HA 0.541 4.884 4.340 0.006 0.000 0.275 13 R C 0.548 176.837 176.300 -0.019 0.000 1.051 13 R CA -0.756 55.333 56.100 -0.018 0.000 1.088 13 R CB 0.411 30.694 30.300 -0.028 0.000 1.063 13 R HN 0.538 nan 8.270 nan 0.000 0.511 14 I N 3.529 124.098 120.570 -0.001 0.000 2.662 14 I HA -0.033 4.140 4.170 0.006 0.000 0.285 14 I C 0.775 176.869 176.117 -0.037 0.000 1.161 14 I CA 0.797 62.100 61.300 0.004 0.000 1.415 14 I CB 0.173 38.180 38.000 0.012 0.000 1.385 14 I HN 0.229 nan 8.210 nan 0.000 0.552 15 M N 5.512 125.089 119.600 -0.039 0.000 2.478 15 M HA 0.406 4.889 4.480 0.006 0.000 0.327 15 M C -0.270 175.895 176.300 -0.224 0.000 1.187 15 M CA -0.362 54.826 55.300 -0.187 0.000 1.022 15 M CB 1.910 34.355 32.600 -0.258 0.000 1.629 15 M HN 0.455 nan 8.290 nan 0.000 0.461 16 T N 2.007 116.328 114.554 -0.388 0.000 2.841 16 T HA 0.720 5.074 4.350 0.006 0.000 0.283 16 T C -1.106 173.319 174.700 -0.458 0.000 1.000 16 T CA -0.441 61.498 62.100 -0.267 0.000 0.977 16 T CB 0.856 69.654 68.868 -0.117 0.000 0.979 16 T HN 0.299 nan 8.240 nan 0.000 0.446 17 F N 1.074 121.025 119.950 0.002 0.000 2.577 17 F HA 0.557 5.087 4.527 0.006 0.000 0.318 17 F C -0.688 175.035 175.800 -0.129 0.000 1.065 17 F CA -1.115 56.962 58.000 0.129 0.000 0.929 17 F CB 1.689 40.873 39.000 0.306 0.000 1.237 17 F HN 0.510 nan 8.300 nan 0.000 0.468 18 Y N 2.033 122.475 120.300 0.237 0.000 2.584 18 Y HA 0.316 4.870 4.550 0.006 0.000 0.358 18 Y C -2.314 173.584 175.900 -0.003 0.000 1.028 18 Y CA -2.442 55.687 58.100 0.048 0.000 1.148 18 Y CB -0.000 38.468 38.460 0.014 0.000 1.126 18 Y HN 0.235 nan 8.280 nan 0.000 0.658 19 P HA 0.058 nan 4.420 nan 0.000 0.268 19 P C 0.287 177.479 177.300 -0.180 0.000 1.205 19 P CA 0.054 63.048 63.100 -0.177 0.000 0.771 19 P CB 1.212 32.541 31.700 -0.618 0.000 0.858 20 T N -0.592 113.905 114.554 -0.094 0.000 2.788 20 T HA 0.134 4.487 4.350 0.006 0.000 0.287 20 T C 1.249 175.895 174.700 -0.091 0.000 1.007 20 T CA -0.604 61.448 62.100 -0.080 0.000 1.005 20 T CB 0.362 69.214 68.868 -0.026 0.000 1.012 20 T HN 0.260 nan 8.240 nan 0.000 0.530 21 M N 1.249 120.816 119.600 -0.055 0.000 2.279 21 M HA 0.052 4.536 4.480 0.006 0.000 0.264 21 M C 2.408 178.749 176.300 0.068 0.000 1.062 21 M CA 2.196 57.501 55.300 0.007 0.000 1.099 21 M CB -1.390 31.230 32.600 0.033 0.000 1.394 21 M HN 0.942 nan 8.290 nan 0.000 0.426 22 E N 0.046 120.271 120.200 0.041 0.000 2.107 22 E HA -0.174 4.179 4.350 0.006 0.000 0.191 22 E C 1.802 178.436 176.600 0.056 0.000 0.982 22 E CA 1.647 58.077 56.400 0.050 0.000 0.809 22 E CB -1.009 28.713 29.700 0.037 0.000 0.756 22 E HN 0.822 nan 8.360 nan 0.000 0.459 23 E N -1.189 119.032 120.200 0.035 0.000 2.107 23 E HA 0.003 4.356 4.350 0.006 0.000 0.191 23 E C 1.862 178.469 176.600 0.013 0.000 0.982 23 E CA 0.837 57.264 56.400 0.044 0.000 0.809 23 E CB -0.171 29.536 29.700 0.012 0.000 0.756 23 E HN 0.524 nan 8.360 nan 0.000 0.459 24 F N 1.900 121.691 119.950 -0.265 0.000 2.234 24 F HA -0.072 4.459 4.527 0.006 0.000 0.299 24 F C 2.131 177.924 175.800 -0.012 0.000 1.087 24 F CA 1.151 58.939 58.000 -0.353 0.000 1.340 24 F CB 0.053 38.730 39.000 -0.539 0.000 1.031 24 F HN -0.189 nan 8.300 nan 0.000 0.500 25 R N -0.194 120.351 120.500 0.075 0.000 2.096 25 R HA -0.212 4.132 4.340 0.006 0.000 0.240 25 R C 0.633 176.953 176.300 0.035 0.000 1.139 25 R CA 1.397 57.535 56.100 0.063 0.000 0.952 25 R CB -0.685 29.664 30.300 0.081 0.000 0.854 25 R HN 0.101 nan 8.270 nan 0.000 0.436 26 N N 0.619 119.346 118.700 0.045 0.000 2.469 26 N HA -0.048 4.696 4.740 0.006 0.000 0.239 26 N C 0.245 175.738 175.510 -0.027 0.000 1.053 26 N CA -0.045 53.014 53.050 0.015 0.000 0.937 26 N CB 0.554 39.061 38.487 0.033 0.000 1.163 26 N HN -0.034 nan 8.380 nan 0.000 0.509 27 F N 3.506 123.250 119.950 -0.344 0.000 2.046 27 F HA -0.175 4.356 4.527 0.006 0.000 0.297 27 F C 2.046 177.516 175.800 -0.550 0.000 1.123 27 F CA 1.600 59.165 58.000 -0.724 0.000 1.199 27 F CB -0.303 38.078 39.000 -1.032 0.000 0.972 27 F HN 0.444 nan 8.300 nan 0.000 0.474 28 S N 0.126 115.566 115.700 -0.433 0.000 2.382 28 S HA -0.201 4.273 4.470 0.006 0.000 0.228 28 S C 2.101 176.537 174.600 -0.274 0.000 1.027 28 S CA 1.277 59.224 58.200 -0.421 0.000 0.991 28 S CB -0.437 62.654 63.200 -0.183 0.000 0.823 28 S HN 0.394 nan 8.310 nan 0.000 0.469 29 R N -0.570 119.859 120.500 -0.118 0.000 2.115 29 R HA -0.061 4.283 4.340 0.006 0.000 0.230 29 R C 2.012 178.359 176.300 0.078 0.000 1.111 29 R CA 0.993 57.127 56.100 0.058 0.000 0.976 29 R CB -0.253 30.122 30.300 0.126 0.000 0.870 29 R HN 0.459 nan 8.270 nan 0.000 0.445 30 Y N 0.344 120.545 120.300 -0.165 0.000 2.395 30 Y HA -0.059 4.494 4.550 0.006 0.000 0.293 30 Y C 1.791 177.539 175.900 -0.252 0.000 1.123 30 Y CA 0.828 58.834 58.100 -0.156 0.000 1.227 30 Y CB 0.252 38.689 38.460 -0.039 0.000 1.012 30 Y HN 0.016 nan 8.280 nan 0.000 0.552 31 I N -0.229 120.092 120.570 -0.415 0.000 2.252 31 I HA -0.234 3.939 4.170 0.006 0.000 0.245 31 I C 2.594 178.574 176.117 -0.228 0.000 1.102 31 I CA 1.397 62.461 61.300 -0.393 0.000 1.385 31 I CB -1.882 35.777 38.000 -0.568 0.000 1.064 31 I HN 0.254 nan 8.210 nan 0.000 0.414 32 A N 0.432 123.159 122.820 -0.155 0.000 1.908 32 A HA -0.293 4.031 4.320 0.006 0.000 0.218 32 A C 2.387 179.929 177.584 -0.069 0.000 1.181 32 A CA 1.720 53.748 52.037 -0.015 0.000 0.627 32 A CB -1.189 17.893 19.000 0.136 0.000 0.818 32 A HN 0.489 nan 8.150 nan 0.000 0.445 33 Y N 1.503 121.528 120.300 -0.459 0.000 2.114 33 Y HA -0.235 4.318 4.550 0.006 0.000 0.284 33 Y C 2.104 177.571 175.900 -0.722 0.000 1.143 33 Y CA 2.029 59.505 58.100 -1.039 0.000 1.135 33 Y CB -0.384 37.145 38.460 -1.551 0.000 0.980 33 Y HN 0.435 nan 8.280 nan 0.000 0.499 34 I N -1.622 118.360 120.570 -0.979 0.000 2.394 34 I HA -0.177 3.997 4.170 0.006 0.000 0.251 34 I C 1.812 177.682 176.117 -0.412 0.000 1.136 34 I CA 1.822 62.525 61.300 -0.995 0.000 1.425 34 I CB -0.619 36.737 38.000 -1.073 0.000 1.079 34 I HN 0.259 nan 8.210 nan 0.000 0.425 35 E N 1.898 121.957 120.200 -0.235 0.000 2.106 35 E HA -0.179 4.175 4.350 0.006 0.000 0.192 35 E C 2.439 179.009 176.600 -0.050 0.000 0.984 35 E CA 1.708 58.077 56.400 -0.051 0.000 0.806 35 E CB -0.137 29.448 29.700 -0.193 0.000 0.750 35 E HN 0.748 nan 8.360 nan 0.000 0.458 36 S N 0.878 116.472 115.700 -0.178 0.000 2.442 36 S HA -0.146 4.328 4.470 0.006 0.000 0.236 36 S C 1.737 176.242 174.600 -0.158 0.000 1.007 36 S CA 0.807 58.935 58.200 -0.121 0.000 0.965 36 S CB -0.000 63.163 63.200 -0.061 0.000 0.773 36 S HN 0.119 nan 8.310 nan 0.000 0.504 37 Q N 0.438 120.072 119.800 -0.276 0.000 2.360 37 Q HA 0.276 4.619 4.340 0.006 0.000 0.202 37 Q C 1.493 177.469 176.000 -0.039 0.000 0.915 37 Q CA 0.669 56.379 55.803 -0.154 0.000 0.943 37 Q CB 0.118 28.761 28.738 -0.159 0.000 1.064 37 Q HN 0.820 nan 8.270 nan 0.000 0.511 38 G N 0.396 109.183 108.800 -0.022 0.000 2.157 38 G HA2 -0.355 3.609 3.960 0.006 0.000 0.248 38 G HA3 -0.355 3.609 3.960 0.006 0.000 0.248 38 G C 1.054 175.809 174.900 -0.241 0.000 0.979 38 G CA 0.598 45.624 45.100 -0.125 0.000 0.650 38 G HN 0.469 nan 8.290 nan 0.000 0.529 39 A N 0.891 123.674 122.820 -0.063 0.000 1.940 39 A HA -0.088 4.235 4.320 0.006 0.000 0.219 39 A C 2.039 179.310 177.584 -0.522 0.000 1.176 39 A CA 2.301 54.303 52.037 -0.059 0.000 0.631 39 A CB -0.818 18.338 19.000 0.260 0.000 0.814 39 A HN 1.304 nan 8.150 nan 0.000 0.446 40 H N -0.765 117.750 119.070 -0.924 0.000 2.489 40 H HA -0.004 4.556 4.556 0.006 0.000 0.293 40 H C 1.802 176.746 175.328 -0.640 0.000 1.066 40 H CA 1.262 56.388 56.048 -1.537 0.000 1.305 40 H CB -0.476 28.706 29.762 -0.967 0.000 1.386 40 H HN 0.532 nan 8.280 nan 0.000 0.551 41 R N 0.653 120.686 120.500 -0.777 0.000 2.115 41 R HA 0.051 4.395 4.340 0.006 0.000 0.230 41 R C 2.550 178.739 176.300 -0.186 0.000 1.111 41 R CA 1.031 56.881 56.100 -0.417 0.000 0.976 41 R CB -0.093 29.982 30.300 -0.374 0.000 0.870 41 R HN 0.408 nan 8.270 nan 0.000 0.445 42 A N -0.111 122.612 122.820 -0.161 0.000 2.014 42 A HA 0.080 4.404 4.320 0.006 0.000 0.218 42 A C 1.758 179.384 177.584 0.070 0.000 1.163 42 A CA 1.399 53.427 52.037 -0.015 0.000 0.652 42 A CB -0.262 18.741 19.000 0.005 0.000 0.808 42 A HN 0.472 nan 8.150 nan 0.000 0.449 43 G N -2.794 106.038 108.800 0.054 0.000 2.241 43 G HA2 -0.117 3.847 3.960 0.006 0.000 0.244 43 G HA3 -0.117 3.847 3.960 0.006 0.000 0.244 43 G C -0.069 175.061 174.900 0.382 0.000 0.998 43 G CA 0.451 45.680 45.100 0.214 0.000 0.621 43 G HN 1.265 nan 8.290 nan 0.000 0.519 44 L N 0.154 121.580 121.223 0.339 0.000 2.513 44 L HA 0.879 5.222 4.340 0.006 0.000 0.261 44 L C -0.509 176.517 176.870 0.259 0.000 0.945 44 L CA -0.017 54.945 54.840 0.203 0.000 0.848 44 L CB 1.835 43.922 42.059 0.047 0.000 1.334 44 L HN 1.260 nan 8.230 nan 0.000 0.407 45 A N 3.817 126.790 122.820 0.255 0.000 2.498 45 A HA 0.781 5.105 4.320 0.006 0.000 0.298 45 A C -1.520 176.131 177.584 0.111 0.000 1.075 45 A CA -0.721 51.482 52.037 0.277 0.000 0.714 45 A CB 1.734 21.075 19.000 0.568 0.000 1.299 45 A HN 0.642 nan 8.150 nan 0.000 0.407 46 K N 1.205 121.669 120.400 0.107 0.000 2.182 46 K HA 0.667 4.991 4.320 0.006 0.000 0.262 46 K C -1.661 175.038 176.600 0.166 0.000 0.957 46 K CA -0.393 55.920 56.287 0.044 0.000 0.842 46 K CB 1.556 34.013 32.500 -0.072 0.000 1.099 46 K HN 0.427 nan 8.250 nan 0.000 0.438 47 V N 4.584 124.600 119.914 0.171 0.000 2.407 47 V HA 0.238 4.362 4.120 0.006 0.000 0.291 47 V C -0.562 175.511 176.094 -0.034 0.000 1.018 47 V CA -1.017 61.357 62.300 0.123 0.000 0.842 47 V CB 1.614 33.545 31.823 0.179 0.000 0.996 47 V HN 0.548 nan 8.190 nan 0.000 0.426 48 V N 8.213 127.956 119.914 -0.285 0.000 2.368 48 V HA 0.288 4.412 4.120 0.006 0.000 0.266 48 V C -1.723 174.157 176.094 -0.356 0.000 1.045 48 V CA -1.490 60.613 62.300 -0.329 0.000 0.899 48 V CB 1.091 32.555 31.823 -0.598 0.000 1.006 48 V HN 0.707 nan 8.190 nan 0.000 0.470 49 P HA 0.238 nan 4.420 nan 0.000 0.272 49 P C -2.618 174.328 177.300 -0.590 0.000 1.240 49 P CA -1.573 61.005 63.100 -0.871 0.000 0.791 49 P CB -0.158 31.089 31.700 -0.755 0.000 0.978 50 P HA 0.073 nan 4.420 nan 0.000 0.269 50 P C 0.784 178.020 177.300 -0.106 0.000 1.209 50 P CA -0.016 62.889 63.100 -0.326 0.000 0.776 50 P CB 0.607 32.113 31.700 -0.323 0.000 0.876 51 K N 2.170 122.550 120.400 -0.033 0.000 2.152 51 K HA -0.198 4.125 4.320 0.006 0.000 0.206 51 K C 1.490 178.116 176.600 0.043 0.000 1.048 51 K CA 1.759 58.059 56.287 0.021 0.000 0.933 51 K CB -0.349 32.161 32.500 0.018 0.000 0.721 51 K HN 0.411 nan 8.250 nan 0.000 0.447 52 E N -1.336 118.887 120.200 0.039 0.000 2.268 52 E HA -0.098 4.256 4.350 0.006 0.000 0.195 52 E C -0.171 176.487 176.600 0.097 0.000 0.995 52 E CA 0.522 56.955 56.400 0.054 0.000 0.836 52 E CB -0.172 29.557 29.700 0.048 0.000 0.763 52 E HN 0.326 nan 8.360 nan 0.000 0.491 53 W N 1.286 122.538 121.300 -0.080 0.000 2.322 53 W HA 0.463 5.126 4.660 0.006 0.000 0.307 53 W C -0.281 176.228 176.519 -0.015 0.000 1.220 53 W CA -0.197 57.119 57.345 -0.049 0.000 1.210 53 W CB 0.365 29.747 29.460 -0.131 0.000 1.223 53 W HN -0.207 nan 8.180 nan 0.000 0.511 54 K N 6.802 126.810 120.400 -0.655 0.000 2.468 54 K HA 0.416 4.739 4.320 0.006 0.000 0.252 54 K C -2.515 173.414 176.600 -1.117 0.000 0.932 54 K CA -1.110 54.754 56.287 -0.704 0.000 0.794 54 K CB 1.383 33.704 32.500 -0.298 0.000 1.241 54 K HN 0.456 nan 8.250 nan 0.000 0.428 55 P HA 0.101 nan 4.420 nan 0.000 0.240 55 P C -0.280 176.738 177.300 -0.471 0.000 1.190 55 P CA 0.328 62.881 63.100 -0.911 0.000 0.781 55 P CB 0.539 31.526 31.700 -1.189 0.000 0.931 56 R N -1.326 118.930 120.500 -0.406 0.000 2.594 56 R HA 0.538 4.882 4.340 0.006 0.000 0.265 56 R C 0.565 176.642 176.300 -0.372 0.000 1.070 56 R CA -0.218 55.648 56.100 -0.389 0.000 0.909 56 R CB 1.291 31.230 30.300 -0.602 0.000 1.243 56 R HN -0.219 nan 8.270 nan 0.000 0.455 57 A N 1.610 124.260 122.820 -0.283 0.000 1.877 57 A HA -0.007 4.317 4.320 0.006 0.000 0.216 57 A C 0.460 177.906 177.584 -0.230 0.000 1.186 57 A CA 1.815 53.728 52.037 -0.207 0.000 0.620 57 A CB -0.160 18.757 19.000 -0.138 0.000 0.822 57 A HN 0.731 nan 8.150 nan 0.000 0.443 58 S N -3.831 111.676 115.700 -0.323 0.000 2.565 58 S HA 0.573 5.047 4.470 0.006 0.000 0.269 58 S C -0.773 173.587 174.600 -0.400 0.000 1.153 58 S CA -0.557 57.472 58.200 -0.285 0.000 0.835 58 S CB 0.300 63.431 63.200 -0.114 0.000 1.122 58 S HN 0.246 nan 8.310 nan 0.000 0.462 59 Y N 0.476 120.743 120.300 -0.055 0.000 2.720 59 Y HA 0.345 4.899 4.550 0.006 0.000 0.277 59 Y C 0.694 176.530 175.900 -0.107 0.000 1.144 59 Y CA -0.609 57.444 58.100 -0.078 0.000 1.221 59 Y CB 0.283 38.646 38.460 -0.162 0.000 1.163 59 Y HN 0.604 nan 8.280 nan 0.000 0.537 60 D N 0.113 120.523 120.400 0.016 0.000 2.355 60 D HA -0.080 4.563 4.640 0.006 0.000 0.218 60 D C 0.907 177.212 176.300 0.007 0.000 1.004 60 D CA 0.837 54.838 54.000 0.001 0.000 0.880 60 D CB 0.100 40.893 40.800 -0.011 0.000 0.911 60 D HN 0.551 nan 8.370 nan 0.000 0.528 61 D N -0.002 120.407 120.400 0.015 0.000 2.440 61 D HA -0.005 4.639 4.640 0.006 0.000 0.216 61 D C 1.418 177.740 176.300 0.037 0.000 1.150 61 D CA -0.186 53.822 54.000 0.014 0.000 0.832 61 D CB -0.665 40.132 40.800 -0.005 0.000 0.992 61 D HN 0.352 nan 8.370 nan 0.000 0.502 62 I N -3.363 117.250 120.570 0.072 0.000 3.976 62 I HA 0.311 4.484 4.170 0.006 0.000 0.337 62 I C 0.206 176.367 176.117 0.073 0.000 1.359 62 I CA -0.286 61.076 61.300 0.103 0.000 1.098 62 I CB 0.363 38.491 38.000 0.213 0.000 1.027 62 I HN -0.393 nan 8.210 nan 0.000 0.394 63 D N 1.803 122.230 120.400 0.046 0.000 2.264 63 D HA -0.134 4.509 4.640 0.006 0.000 0.208 63 D C 1.234 177.532 176.300 -0.003 0.000 0.966 63 D CA 1.115 55.128 54.000 0.022 0.000 0.864 63 D CB -0.086 40.722 40.800 0.013 0.000 0.933 63 D HN 0.451 nan 8.370 nan 0.000 0.499 64 D N 0.009 120.409 120.400 0.000 0.000 2.339 64 D HA 0.043 4.687 4.640 0.006 0.000 0.217 64 D C 0.855 177.145 176.300 -0.016 0.000 1.050 64 D CA -0.189 53.806 54.000 -0.008 0.000 0.856 64 D CB 0.462 41.261 40.800 -0.002 0.000 0.922 64 D HN 0.224 nan 8.370 nan 0.000 0.518 65 L N 1.719 122.932 121.223 -0.017 0.000 2.499 65 L HA -0.001 4.342 4.340 0.006 0.000 0.273 65 L C -0.311 176.515 176.870 -0.075 0.000 1.195 65 L CA -0.043 54.782 54.840 -0.025 0.000 0.882 65 L CB 0.757 42.820 42.059 0.007 0.000 1.133 65 L HN -0.300 nan 8.230 nan 0.000 0.483 66 V N 7.038 126.922 119.914 -0.050 0.000 2.432 66 V HA 0.192 4.316 4.120 0.006 0.000 0.275 66 V C 0.487 176.534 176.094 -0.079 0.000 1.043 66 V CA -0.267 61.998 62.300 -0.059 0.000 0.925 66 V CB 1.304 33.109 31.823 -0.030 0.000 0.985 66 V HN 0.537 nan 8.190 nan 0.000 0.466 67 I N 8.550 129.053 120.570 -0.112 0.000 2.256 67 I HA 0.221 4.395 4.170 0.006 0.000 0.294 67 I C -1.196 174.882 176.117 -0.065 0.000 1.127 67 I CA -1.505 59.728 61.300 -0.112 0.000 1.247 67 I CB 1.281 39.177 38.000 -0.173 0.000 1.460 67 I HN 0.507 nan 8.210 nan 0.000 0.511 68 P HA -0.058 nan 4.420 nan 0.000 0.223 68 P C 0.426 177.706 177.300 -0.033 0.000 1.151 68 P CA 0.732 63.809 63.100 -0.038 0.000 0.787 68 P CB 0.472 32.151 31.700 -0.035 0.000 0.788 69 A N -0.283 122.508 122.820 -0.049 0.000 3.370 69 A HA 0.528 4.852 4.320 0.006 0.000 0.295 69 A C -2.829 174.735 177.584 -0.034 0.000 1.030 69 A CA -1.287 50.728 52.037 -0.037 0.000 0.883 69 A CB 0.109 19.081 19.000 -0.047 0.000 1.191 69 A HN -0.027 nan 8.150 nan 0.000 0.507 70 P HA 0.313 nan 4.420 nan 0.000 0.271 70 P C -0.403 176.933 177.300 0.060 0.000 1.218 70 P CA 0.015 63.141 63.100 0.043 0.000 0.780 70 P CB 0.783 32.549 31.700 0.109 0.000 0.901 71 I N 2.210 122.835 120.570 0.092 0.000 2.362 71 I HA 0.278 4.452 4.170 0.006 0.000 0.289 71 I C 0.446 176.639 176.117 0.127 0.000 0.994 71 I CA -0.625 60.733 61.300 0.097 0.000 1.158 71 I CB 1.054 39.109 38.000 0.092 0.000 1.315 71 I HN 0.412 nan 8.210 nan 0.000 0.451 72 Q N 5.739 125.598 119.800 0.098 0.000 2.288 72 Q HA 0.190 4.533 4.340 0.006 0.000 0.258 72 Q C -0.664 175.393 176.000 0.095 0.000 0.957 72 Q CA -0.242 55.615 55.803 0.089 0.000 0.919 72 Q CB 0.856 29.639 28.738 0.075 0.000 1.185 72 Q HN 0.490 nan 8.270 nan 0.000 0.408 73 Q N 4.271 124.121 119.800 0.083 0.000 2.465 73 Q HA 0.262 4.606 4.340 0.006 0.000 0.237 73 Q C -1.012 175.019 176.000 0.052 0.000 1.051 73 Q CA -0.310 55.537 55.803 0.073 0.000 0.874 73 Q CB 0.835 29.602 28.738 0.047 0.000 1.207 73 Q HN 0.578 nan 8.270 nan 0.000 0.508 74 L N 2.981 124.262 121.223 0.096 0.000 2.281 74 L HA 0.292 4.636 4.340 0.006 0.000 0.285 74 L C -0.589 176.364 176.870 0.137 0.000 1.074 74 L CA -0.379 54.521 54.840 0.100 0.000 0.817 74 L CB 1.037 43.163 42.059 0.112 0.000 1.168 74 L HN 0.260 nan 8.230 nan 0.000 0.434 75 V N 2.544 122.492 119.914 0.055 0.000 2.448 75 V HA 0.462 4.585 4.120 0.006 0.000 0.295 75 V C 0.002 176.160 176.094 0.106 0.000 1.025 75 V CA -0.563 61.769 62.300 0.055 0.000 0.859 75 V CB 1.843 33.577 31.823 -0.149 0.000 0.988 75 V HN 0.720 nan 8.190 nan 0.000 0.431 76 T N 3.076 117.773 114.554 0.238 0.000 2.824 76 T HA 0.852 5.206 4.350 0.006 0.000 0.282 76 T C -0.098 174.795 174.700 0.323 0.000 0.993 76 T CA 0.523 62.767 62.100 0.239 0.000 0.967 76 T CB 1.098 70.109 68.868 0.238 0.000 0.960 76 T HN 1.476 nan 8.240 nan 0.000 0.441 77 G N 3.157 112.120 108.800 0.272 0.000 2.356 77 G HA2 0.482 4.446 3.960 0.006 0.000 0.288 77 G HA3 0.482 4.446 3.960 0.006 0.000 0.288 77 G C -1.910 172.955 174.900 -0.059 0.000 1.302 77 G CA -0.212 44.929 45.100 0.069 0.000 0.887 77 G HN 1.012 nan 8.290 nan 0.000 0.521 78 Q N -2.253 117.292 119.800 -0.426 0.000 2.687 78 Q HA 0.663 5.007 4.340 0.006 0.000 0.295 78 Q C -0.136 175.590 176.000 -0.457 0.000 0.920 78 Q CA -0.284 55.346 55.803 -0.287 0.000 0.766 78 Q CB 1.080 29.750 28.738 -0.113 0.000 1.467 78 Q HN 1.788 nan 8.270 nan 0.000 0.415 79 S N -0.303 115.242 115.700 -0.257 0.000 3.682 79 S HA -0.147 4.327 4.470 0.006 0.000 0.354 79 S C 0.948 175.335 174.600 -0.354 0.000 1.034 79 S CA 1.492 59.546 58.200 -0.243 0.000 1.084 79 S CB -1.923 61.141 63.200 -0.227 0.000 0.903 79 S HN 1.885 nan 8.310 nan 0.000 0.470 80 G N -0.783 107.802 108.800 -0.359 0.000 2.168 80 G HA2 -0.304 3.660 3.960 0.006 0.000 0.263 80 G HA3 -0.304 3.660 3.960 0.006 0.000 0.263 80 G C -0.109 174.506 174.900 -0.475 0.000 0.977 80 G CA 0.543 45.455 45.100 -0.314 0.000 0.659 80 G HN 0.778 nan 8.290 nan 0.000 0.533 81 L N -0.297 120.412 121.223 -0.857 0.000 2.349 81 L HA 0.808 5.151 4.340 0.006 0.000 0.278 81 L C -0.494 175.971 176.870 -0.675 0.000 0.996 81 L CA -1.022 53.492 54.840 -0.544 0.000 0.825 81 L CB 1.343 43.053 42.059 -0.582 0.000 1.243 81 L HN 0.033 nan 8.230 nan 0.000 0.412 82 F N -0.135 119.989 119.950 0.290 0.000 2.613 82 F HA 0.575 5.105 4.527 0.005 0.000 0.310 82 F C 0.059 175.955 175.800 0.160 0.000 1.085 82 F CA -0.773 57.350 58.000 0.206 0.000 0.945 82 F CB 2.400 41.465 39.000 0.108 0.000 1.298 82 F HN 0.150 nan 8.300 nan 0.000 0.455 83 T N 1.184 115.916 114.554 0.295 0.000 2.792 83 T HA 0.333 4.686 4.350 0.006 0.000 0.280 83 T C -0.929 173.805 174.700 0.057 0.000 0.990 83 T CA -0.679 61.462 62.100 0.069 0.000 0.960 83 T CB 1.517 70.394 68.868 0.015 0.000 0.939 83 T HN 0.554 nan 8.240 nan 0.000 0.439 84 Q N 2.446 122.203 119.800 -0.071 0.000 2.278 84 Q HA 0.391 4.735 4.340 0.006 0.000 0.257 84 Q C -1.578 174.307 176.000 -0.192 0.000 0.928 84 Q CA -0.624 55.155 55.803 -0.039 0.000 0.932 84 Q CB 0.648 29.379 28.738 -0.012 0.000 1.221 84 Q HN 0.643 nan 8.270 nan 0.000 0.434 85 Y N 2.700 123.030 120.300 0.050 0.000 2.328 85 Y HA 0.318 4.872 4.550 0.006 0.000 0.337 85 Y C -0.120 175.808 175.900 0.047 0.000 0.966 85 Y CA -0.871 57.259 58.100 0.049 0.000 1.136 85 Y CB 1.336 39.823 38.460 0.045 0.000 1.170 85 Y HN 0.537 nan 8.280 nan 0.000 0.470 86 N N 5.425 124.217 118.700 0.153 0.000 2.500 86 N HA 0.324 5.067 4.740 0.006 0.000 0.236 86 N C -0.863 174.713 175.510 0.111 0.000 1.022 86 N CA -0.146 52.973 53.050 0.114 0.000 0.935 86 N CB 1.102 39.636 38.487 0.078 0.000 1.147 86 N HN 0.597 nan 8.380 nan 0.000 0.512 87 I N 1.579 122.213 120.570 0.106 0.000 2.312 87 I HA 0.102 4.276 4.170 0.006 0.000 0.291 87 I C 0.936 177.093 176.117 0.066 0.000 1.031 87 I CA -0.478 60.872 61.300 0.084 0.000 1.293 87 I CB 0.915 38.961 38.000 0.076 0.000 1.403 87 I HN 0.220 nan 8.210 nan 0.000 0.484 88 Q N 6.666 126.498 119.800 0.052 0.000 2.297 88 Q HA 0.137 4.480 4.340 0.006 0.000 0.267 88 Q C -0.659 175.364 176.000 0.039 0.000 1.006 88 Q CA -0.129 55.697 55.803 0.039 0.000 0.896 88 Q CB 0.742 29.496 28.738 0.026 0.000 1.186 88 Q HN 0.416 nan 8.270 nan 0.000 0.392 89 K N 1.736 122.161 120.400 0.041 0.000 2.210 89 K HA 0.347 4.671 4.320 0.006 0.000 0.236 89 K C -0.433 176.186 176.600 0.031 0.000 1.016 89 K CA -0.749 55.562 56.287 0.040 0.000 0.913 89 K CB 0.832 33.363 32.500 0.051 0.000 1.141 89 K HN 0.250 nan 8.250 nan 0.000 0.462 90 K N 0.567 120.985 120.400 0.029 0.000 2.355 90 K HA 0.263 4.587 4.320 0.006 0.000 0.270 90 K C 0.227 176.841 176.600 0.022 0.000 1.003 90 K CA -0.173 56.127 56.287 0.022 0.000 0.957 90 K CB 0.589 33.101 32.500 0.020 0.000 0.939 90 K HN 0.737 nan 8.250 nan 0.000 0.482 91 A N 2.380 125.207 122.820 0.012 0.000 2.586 91 A HA 0.367 4.690 4.320 0.006 0.000 0.231 91 A C 0.419 178.010 177.584 0.012 0.000 1.055 91 A CA 0.603 52.642 52.037 0.005 0.000 0.756 91 A CB -0.435 18.563 19.000 -0.003 0.000 0.988 91 A HN 0.928 nan 8.150 nan 0.000 0.509 92 M N 1.072 120.677 119.600 0.008 0.000 2.603 92 M HA 0.580 5.064 4.480 0.006 0.000 0.275 92 M C -0.372 175.922 176.300 -0.011 0.000 1.226 92 M CA -0.290 55.020 55.300 0.017 0.000 0.870 92 M CB 1.666 34.301 32.600 0.059 0.000 1.716 92 M HN 0.788 nan 8.290 nan 0.000 0.482 93 T N -0.427 114.120 114.554 -0.011 0.000 2.847 93 T HA 0.442 4.795 4.350 0.006 0.000 0.279 93 T C 1.022 175.685 174.700 -0.061 0.000 0.984 93 T CA -0.682 61.391 62.100 -0.047 0.000 0.988 93 T CB 1.261 70.112 68.868 -0.027 0.000 1.040 93 T HN 0.537 nan 8.240 nan 0.000 0.528 94 V N 1.504 121.334 119.914 -0.139 0.000 2.407 94 V HA -0.099 4.025 4.120 0.006 0.000 0.248 94 V C 3.528 179.634 176.094 0.020 0.000 1.055 94 V CA 2.400 64.612 62.300 -0.147 0.000 1.049 94 V CB -1.818 29.873 31.823 -0.220 0.000 0.662 94 V HN 1.015 nan 8.190 nan 0.000 0.455 95 R N 0.295 120.792 120.500 -0.004 0.000 2.080 95 R HA -0.247 4.097 4.340 0.006 0.000 0.236 95 R C 2.105 178.394 176.300 -0.019 0.000 1.137 95 R CA 2.110 58.200 56.100 -0.017 0.000 0.943 95 R CB -1.252 29.038 30.300 -0.017 0.000 0.846 95 R HN 0.688 nan 8.270 nan 0.000 0.431 96 E N -0.956 119.247 120.200 0.005 0.000 2.118 96 E HA -0.143 4.211 4.350 0.006 0.000 0.195 96 E C 1.858 178.467 176.600 0.015 0.000 0.992 96 E CA 1.455 57.860 56.400 0.008 0.000 0.804 96 E CB -0.254 29.459 29.700 0.022 0.000 0.741 96 E HN 0.637 nan 8.360 nan 0.000 0.458 97 F N 1.336 121.240 119.950 -0.076 0.000 2.128 97 F HA -0.103 4.428 4.527 0.005 0.000 0.295 97 F C 2.476 178.221 175.800 -0.092 0.000 1.100 97 F CA 1.338 59.309 58.000 -0.047 0.000 1.260 97 F CB 0.047 39.042 39.000 -0.010 0.000 1.009 97 F HN -0.224 nan 8.300 nan 0.000 0.476 98 R N 0.860 121.327 120.500 -0.054 0.000 2.105 98 R HA -0.211 4.133 4.340 0.006 0.000 0.239 98 R C 2.443 178.534 176.300 -0.349 0.000 1.135 98 R CA 2.055 57.831 56.100 -0.541 0.000 0.967 98 R CB -0.466 29.361 30.300 -0.788 0.000 0.861 98 R HN 0.349 nan 8.270 nan 0.000 0.442 99 K N 0.877 121.156 120.400 -0.202 0.000 2.026 99 K HA -0.108 4.215 4.320 0.006 0.000 0.208 99 K C 1.983 178.522 176.600 -0.101 0.000 1.048 99 K CA 1.736 57.949 56.287 -0.124 0.000 0.929 99 K CB -0.828 31.628 32.500 -0.073 0.000 0.713 99 K HN 0.299 nan 8.250 nan 0.000 0.439 100 I N 0.627 121.107 120.570 -0.149 0.000 2.252 100 I HA -0.193 3.980 4.170 0.006 0.000 0.245 100 I C 3.033 179.085 176.117 -0.108 0.000 1.102 100 I CA 1.084 62.315 61.300 -0.115 0.000 1.385 100 I CB -0.263 37.577 38.000 -0.266 0.000 1.064 100 I HN 0.402 nan 8.210 nan 0.000 0.414 101 A N 0.900 123.542 122.820 -0.297 0.000 1.883 101 A HA -0.206 4.118 4.320 0.006 0.000 0.217 101 A C 1.951 179.571 177.584 0.061 0.000 1.186 101 A CA 1.974 53.933 52.037 -0.130 0.000 0.624 101 A CB -0.572 18.385 19.000 -0.072 0.000 0.822 101 A HN 0.419 nan 8.150 nan 0.000 0.444 102 N N 0.237 118.933 118.700 -0.006 0.000 2.398 102 N HA 0.012 4.756 4.740 0.006 0.000 0.188 102 N C 0.655 176.194 175.510 0.048 0.000 1.122 102 N CA 0.739 53.811 53.050 0.036 0.000 0.866 102 N CB -0.136 38.337 38.487 -0.023 0.000 0.970 102 N HN 0.601 nan 8.380 nan 0.000 0.462 103 S N 0.083 115.822 115.700 0.065 0.000 2.584 103 S HA 0.103 4.577 4.470 0.006 0.000 0.270 103 S C 0.903 175.537 174.600 0.057 0.000 1.346 103 S CA -0.466 57.770 58.200 0.060 0.000 1.018 103 S CB 1.288 64.537 63.200 0.083 0.000 0.899 103 S HN -0.029 nan 8.310 nan 0.000 0.542 104 D N 0.922 121.331 120.400 0.015 0.000 2.158 104 D HA -0.135 4.508 4.640 0.006 0.000 0.197 104 D C 1.727 178.008 176.300 -0.031 0.000 0.995 104 D CA 1.441 55.439 54.000 -0.004 0.000 0.846 104 D CB -0.226 40.562 40.800 -0.020 0.000 0.941 104 D HN 0.753 nan 8.370 nan 0.000 0.456 105 K N -0.646 119.695 120.400 -0.098 0.000 2.097 105 K HA -0.149 4.174 4.320 0.006 0.000 0.206 105 K C 1.215 177.627 176.600 -0.314 0.000 1.049 105 K CA 1.141 57.259 56.287 -0.281 0.000 0.933 105 K CB 0.033 32.241 32.500 -0.487 0.000 0.717 105 K HN 0.267 nan 8.250 nan 0.000 0.442 106 Y N -0.380 119.966 120.300 0.076 0.000 2.453 106 Y HA 0.124 4.678 4.550 0.006 0.000 0.247 106 Y C 0.920 176.948 175.900 0.212 0.000 1.124 106 Y CA -0.969 57.211 58.100 0.133 0.000 1.243 106 Y CB 0.305 38.800 38.460 0.058 0.000 1.213 106 Y HN 0.150 nan 8.280 nan 0.000 0.523 107 C N 0.671 120.123 119.300 0.252 0.000 2.649 107 C HA 0.366 4.829 4.460 0.006 0.000 0.377 107 C C 1.046 176.070 174.990 0.057 0.000 1.321 107 C CA -0.753 58.374 59.018 0.183 0.000 2.368 107 C CB 0.072 27.872 27.740 0.099 0.000 2.597 107 C HN 0.303 nan 8.230 nan 0.000 0.678 108 T N 4.286 118.816 114.554 -0.040 0.000 2.902 108 T HA 0.306 4.660 4.350 0.006 0.000 0.301 108 T C -1.686 172.775 174.700 -0.400 0.000 1.012 108 T CA 0.039 61.871 62.100 -0.447 0.000 1.151 108 T CB -0.192 68.580 68.868 -0.159 0.000 0.946 108 T HN 0.779 nan 8.240 nan 0.000 0.542 109 P HA 0.294 nan 4.420 nan 0.000 0.271 109 P C 0.080 177.334 177.300 -0.076 0.000 1.233 109 P CA -0.478 62.454 63.100 -0.279 0.000 0.789 109 P CB 0.394 31.917 31.700 -0.295 0.000 0.951 110 R N 1.158 121.648 120.500 -0.015 0.000 2.543 110 R HA 0.435 4.778 4.340 0.006 0.000 0.277 110 R C -0.018 176.354 176.300 0.119 0.000 1.074 110 R CA 0.259 56.372 56.100 0.022 0.000 1.076 110 R CB -0.799 29.491 30.300 -0.016 0.000 0.993 110 R HN 0.838 nan 8.270 nan 0.000 0.459 111 Y N -3.220 117.041 120.300 -0.065 0.000 2.604 111 Y HA 0.619 5.173 4.550 0.006 0.000 0.331 111 Y C 0.796 176.695 175.900 -0.003 0.000 1.158 111 Y CA -0.329 57.745 58.100 -0.044 0.000 1.056 111 Y CB 0.832 39.248 38.460 -0.073 0.000 1.330 111 Y HN 0.637 nan 8.280 nan 0.000 0.457 112 S N 1.358 117.101 115.700 0.071 0.000 2.346 112 S HA 0.501 4.975 4.470 0.006 0.000 0.204 112 S C 0.773 175.444 174.600 0.118 0.000 1.008 112 S CA 0.839 59.048 58.200 0.015 0.000 0.925 112 S CB -0.735 62.494 63.200 0.048 0.000 0.903 112 S HN 1.117 nan 8.310 nan 0.000 0.537 113 E N 0.444 120.776 120.200 0.221 0.000 2.250 113 E HA 0.601 4.955 4.350 0.006 0.000 0.269 113 E C 0.317 177.158 176.600 0.401 0.000 1.018 113 E CA -0.506 56.060 56.400 0.276 0.000 0.873 113 E CB 0.060 29.880 29.700 0.200 0.000 1.134 113 E HN 0.625 nan 8.360 nan 0.000 0.403 114 F N 1.006 121.132 119.950 0.294 0.000 2.161 114 F HA -0.177 4.353 4.527 0.006 0.000 0.300 114 F C 2.054 177.966 175.800 0.186 0.000 1.089 114 F CA 2.494 60.645 58.000 0.251 0.000 1.282 114 F CB 0.058 39.204 39.000 0.243 0.000 1.010 114 F HN 0.467 nan 8.300 nan 0.000 0.485 115 E N 0.057 120.225 120.200 -0.054 0.000 2.160 115 E HA -0.286 4.067 4.350 0.006 0.000 0.195 115 E C 2.043 178.564 176.600 -0.132 0.000 0.991 115 E CA 1.282 57.595 56.400 -0.145 0.000 0.810 115 E CB -0.630 29.135 29.700 0.108 0.000 0.742 115 E HN 0.776 nan 8.360 nan 0.000 0.466 116 E N -0.306 119.874 120.200 -0.034 0.000 2.047 116 E HA -0.168 4.186 4.350 0.006 0.000 0.191 116 E C 2.195 178.732 176.600 -0.105 0.000 0.987 116 E CA 1.100 57.497 56.400 -0.004 0.000 0.799 116 E CB -0.160 29.599 29.700 0.099 0.000 0.752 116 E HN 0.266 nan 8.360 nan 0.000 0.449 117 L N 1.651 122.706 121.223 -0.280 0.000 2.046 117 L HA -0.177 4.166 4.340 0.006 0.000 0.208 117 L C 2.267 178.988 176.870 -0.249 0.000 1.077 117 L CA 2.012 56.569 54.840 -0.471 0.000 0.747 117 L CB -0.431 41.017 42.059 -1.018 0.000 0.896 117 L HN 0.209 nan 8.230 nan 0.000 0.432 118 E N -0.725 119.250 120.200 -0.374 0.000 2.085 118 E HA -0.282 4.071 4.350 0.006 0.000 0.194 118 E C 2.363 179.010 176.600 0.077 0.000 0.994 118 E CA 1.312 57.615 56.400 -0.162 0.000 0.801 118 E CB -0.078 29.437 29.700 -0.309 0.000 0.743 118 E HN 0.445 nan 8.360 nan 0.000 0.453 119 R N 0.197 120.727 120.500 0.049 0.000 2.081 119 R HA -0.124 4.219 4.340 0.006 0.000 0.235 119 R C 2.454 178.807 176.300 0.088 0.000 1.131 119 R CA 1.665 57.834 56.100 0.114 0.000 0.960 119 R CB -0.083 30.261 30.300 0.073 0.000 0.856 119 R HN 0.087 nan 8.270 nan 0.000 0.436 120 K N -0.576 119.857 120.400 0.054 0.000 2.097 120 K HA -0.204 4.120 4.320 0.006 0.000 0.206 120 K C 1.941 178.588 176.600 0.078 0.000 1.049 120 K CA 1.455 57.798 56.287 0.094 0.000 0.933 120 K CB -0.259 32.301 32.500 0.100 0.000 0.717 120 K HN 0.189 nan 8.250 nan 0.000 0.442 121 Y N -0.141 120.065 120.300 -0.157 0.000 2.114 121 Y HA -0.254 4.300 4.550 0.006 0.000 0.284 121 Y C 1.539 177.016 175.900 -0.705 0.000 1.143 121 Y CA 1.571 59.266 58.100 -0.675 0.000 1.135 121 Y CB -0.440 37.163 38.460 -1.428 0.000 0.980 121 Y HN 0.088 nan 8.280 nan 0.000 0.499 122 W N 0.981 122.010 121.300 -0.452 0.000 2.595 122 W HA -0.021 4.643 4.660 0.006 0.000 0.257 122 W C 2.519 178.831 176.519 -0.346 0.000 1.267 122 W CA 0.980 58.051 57.345 -0.457 0.000 1.300 122 W CB -0.016 29.362 29.460 -0.138 0.000 1.120 122 W HN -0.015 nan 8.180 nan 0.000 0.618 123 K N 0.220 120.586 120.400 -0.057 0.000 2.137 123 K HA -0.048 4.276 4.320 0.006 0.000 0.202 123 K C 1.005 177.535 176.600 -0.116 0.000 1.052 123 K CA 0.980 57.260 56.287 -0.012 0.000 0.961 123 K CB -0.069 32.472 32.500 0.069 0.000 0.741 123 K HN 0.068 nan 8.250 nan 0.000 0.452 124 N N 1.039 119.600 118.700 -0.232 0.000 2.187 124 N HA -0.034 4.709 4.740 0.006 0.000 0.212 124 N C 1.214 176.396 175.510 -0.546 0.000 1.152 124 N CA -0.002 52.931 53.050 -0.196 0.000 0.872 124 N CB 0.563 39.105 38.487 0.092 0.000 1.025 124 N HN 0.069 nan 8.380 nan 0.000 0.514 125 L N 1.857 122.583 121.223 -0.829 0.000 2.089 125 L HA -0.157 4.186 4.340 0.006 0.000 0.213 125 L C 2.159 178.583 176.870 -0.742 0.000 1.079 125 L CA 1.945 56.178 54.840 -1.010 0.000 0.758 125 L CB -1.146 40.086 42.059 -1.377 0.000 0.891 125 L HN 0.233 nan 8.230 nan 0.000 0.433 126 T N -4.086 109.980 114.554 -0.814 0.000 3.107 126 T HA 0.132 4.486 4.350 0.006 0.000 0.249 126 T C 0.368 174.809 174.700 -0.431 0.000 1.096 126 T CA -0.411 61.338 62.100 -0.584 0.000 1.012 126 T CB -0.437 68.147 68.868 -0.474 0.000 0.977 126 T HN -0.009 nan 8.240 nan 0.000 0.527 127 F N 1.598 121.480 119.950 -0.113 0.000 2.440 127 F HA 0.572 5.103 4.527 0.006 0.000 0.328 127 F C 0.807 176.575 175.800 -0.054 0.000 1.070 127 F CA -2.466 55.496 58.000 -0.063 0.000 1.011 127 F CB 0.222 39.192 39.000 -0.049 0.000 1.226 127 F HN -0.003 nan 8.300 nan 0.000 0.491 128 N N 1.303 120.117 118.700 0.190 0.000 2.650 128 N HA -0.153 4.591 4.740 0.006 0.000 0.272 128 N C -2.735 172.856 175.510 0.135 0.000 1.058 128 N CA -0.237 52.885 53.050 0.119 0.000 0.765 128 N CB -0.806 37.730 38.487 0.082 0.000 0.902 128 N HN 0.162 nan 8.380 nan 0.000 0.551 129 P HA 0.113 nan 4.420 nan 0.000 0.260 129 P C -2.427 174.960 177.300 0.144 0.000 1.185 129 P CA -0.549 62.601 63.100 0.083 0.000 0.763 129 P CB 0.306 32.050 31.700 0.075 0.000 0.776 130 P HA 0.364 nan 4.420 nan 0.000 0.279 130 P C -0.362 176.919 177.300 -0.032 0.000 1.276 130 P CA -0.447 62.647 63.100 -0.010 0.000 0.801 130 P CB 1.084 32.754 31.700 -0.050 0.000 1.127 131 I N 0.220 120.735 120.570 -0.091 0.000 2.404 131 I HA 0.274 4.447 4.170 0.006 0.000 0.293 131 I C -0.484 175.858 176.117 0.375 0.000 0.992 131 I CA -0.855 60.499 61.300 0.090 0.000 1.149 131 I CB 1.149 39.153 38.000 0.006 0.000 1.315 131 I HN 0.244 nan 8.210 nan 0.000 0.446 132 Y N 4.371 124.805 120.300 0.223 0.000 2.328 132 Y HA 0.518 5.071 4.550 0.006 0.000 0.337 132 Y C 0.611 176.600 175.900 0.149 0.000 0.966 132 Y CA -1.994 56.245 58.100 0.232 0.000 1.136 132 Y CB 1.955 40.498 38.460 0.138 0.000 1.170 132 Y HN 0.602 nan 8.280 nan 0.000 0.470 133 G N 4.931 113.805 108.800 0.123 0.000 3.213 133 G HA2 0.458 4.422 3.960 0.006 0.000 0.263 133 G HA3 0.458 4.422 3.960 0.006 0.000 0.263 133 G C -0.202 174.509 174.900 -0.316 0.000 0.829 133 G CA 0.067 45.054 45.100 -0.190 0.000 1.983 133 G HN 0.770 nan 8.290 nan 0.000 0.616 134 A N 1.303 123.844 122.820 -0.465 0.000 2.295 134 A HA 0.614 4.937 4.320 0.006 0.000 0.318 134 A C 0.616 177.767 177.584 -0.721 0.000 1.134 134 A CA -0.436 51.166 52.037 -0.724 0.000 0.827 134 A CB 0.541 19.118 19.000 -0.705 0.000 1.136 134 A HN 0.549 nan 8.150 nan 0.000 0.493 135 D N -0.111 119.571 120.400 -1.197 0.000 2.746 135 D HA -0.126 4.518 4.640 0.006 0.000 0.236 135 D C -0.445 175.105 176.300 -1.250 0.000 1.129 135 D CA 0.994 54.092 54.000 -1.503 0.000 0.691 135 D CB -1.729 38.498 40.800 -0.955 0.000 1.077 135 D HN 0.291 nan 8.370 nan 0.000 0.432 136 V N 1.299 120.706 119.914 -0.845 0.000 2.406 136 V HA 0.111 4.234 4.120 0.006 0.000 0.272 136 V C 0.951 176.938 176.094 -0.178 0.000 1.043 136 V CA -0.774 61.295 62.300 -0.385 0.000 0.915 136 V CB 1.394 33.123 31.823 -0.158 0.000 0.988 136 V HN 0.113 nan 8.190 nan 0.000 0.466 137 N N 4.257 122.942 118.700 -0.024 0.000 2.440 137 N HA 0.441 5.185 4.740 0.006 0.000 0.265 137 N C 0.392 175.950 175.510 0.080 0.000 1.239 137 N CA 0.920 54.047 53.050 0.129 0.000 0.909 137 N CB 1.273 39.825 38.487 0.109 0.000 1.066 137 N HN 1.074 nan 8.380 nan 0.000 0.474 138 G N -0.099 108.760 108.800 0.099 0.000 2.352 138 G HA2 0.214 4.178 3.960 0.006 0.000 0.302 138 G HA3 0.214 4.178 3.960 0.006 0.000 0.302 138 G C -1.523 173.441 174.900 0.106 0.000 1.370 138 G CA -0.729 44.422 45.100 0.084 0.000 0.918 138 G HN 0.466 nan 8.290 nan 0.000 0.610 139 T N -0.497 114.128 114.554 0.118 0.000 2.912 139 T HA 0.597 4.951 4.350 0.006 0.000 0.299 139 T C 0.420 175.224 174.700 0.173 0.000 1.052 139 T CA -0.578 61.634 62.100 0.188 0.000 0.996 139 T CB 1.304 70.274 68.868 0.170 0.000 1.070 139 T HN 0.620 nan 8.240 nan 0.000 0.465 140 L N 3.281 124.617 121.223 0.189 0.000 2.769 140 L HA 0.378 4.721 4.340 0.006 0.000 0.240 140 L C -0.402 176.518 176.870 0.084 0.000 1.163 140 L CA -0.401 54.455 54.840 0.027 0.000 0.962 140 L CB -0.055 41.848 42.059 -0.260 0.000 1.258 140 L HN 0.605 nan 8.230 nan 0.000 0.513 141 Y N 1.910 122.272 120.300 0.104 0.000 2.359 141 Y HA 0.251 4.804 4.550 0.006 0.000 0.330 141 Y C 1.245 177.142 175.900 -0.004 0.000 1.143 141 Y CA -0.246 57.901 58.100 0.078 0.000 1.318 141 Y CB 0.376 38.897 38.460 0.101 0.000 1.234 141 Y HN 0.168 nan 8.280 nan 0.000 0.522 142 E N 1.953 122.197 120.200 0.072 0.000 2.392 142 E HA 0.342 4.696 4.350 0.006 0.000 0.264 142 E C 1.224 177.840 176.600 0.027 0.000 1.024 142 E CA 0.039 56.446 56.400 0.012 0.000 0.903 142 E CB 0.140 29.820 29.700 -0.033 0.000 0.963 142 E HN 0.777 nan 8.360 nan 0.000 0.432 143 K N 0.294 120.645 120.400 -0.081 0.000 2.211 143 K HA -0.164 4.160 4.320 0.006 0.000 0.204 143 K C 1.653 178.134 176.600 -0.198 0.000 1.047 143 K CA 2.281 58.461 56.287 -0.180 0.000 0.935 143 K CB -0.636 31.663 32.500 -0.335 0.000 0.728 143 K HN 0.816 nan 8.250 nan 0.000 0.452 144 H N -1.153 117.937 119.070 0.034 0.000 2.539 144 H HA 0.260 4.820 4.556 0.006 0.000 0.269 144 H C -0.153 175.210 175.328 0.059 0.000 0.980 144 H CA -0.390 55.678 56.048 0.034 0.000 1.152 144 H CB 0.594 30.366 29.762 0.016 0.000 1.407 144 H HN 0.144 nan 8.280 nan 0.000 0.564 145 V N 2.302 122.321 119.914 0.175 0.000 2.415 145 V HA -0.070 4.053 4.120 0.006 0.000 0.267 145 V C 0.495 176.726 176.094 0.229 0.000 1.042 145 V CA 0.454 62.883 62.300 0.216 0.000 1.000 145 V CB 0.874 32.863 31.823 0.276 0.000 1.015 145 V HN 0.480 nan 8.190 nan 0.000 0.478 146 D N 2.890 123.425 120.400 0.225 0.000 2.367 146 D HA 0.078 4.721 4.640 0.006 0.000 0.207 146 D C 0.388 176.786 176.300 0.163 0.000 1.034 146 D CA 0.283 54.375 54.000 0.153 0.000 0.861 146 D CB 0.758 41.631 40.800 0.122 0.000 0.943 146 D HN 0.634 nan 8.370 nan 0.000 0.515 147 E N -0.152 120.239 120.200 0.319 0.000 2.156 147 E HA 0.214 4.567 4.350 0.006 0.000 0.279 147 E C -0.569 176.206 176.600 0.291 0.000 0.965 147 E CA -0.677 55.874 56.400 0.251 0.000 0.789 147 E CB 0.540 30.407 29.700 0.278 0.000 1.098 147 E HN -0.057 nan 8.360 nan 0.000 0.397 148 W N 1.302 122.347 121.300 -0.425 0.000 5.538 148 W HA -0.255 4.409 4.660 0.006 0.000 0.377 148 W C -0.013 176.344 176.519 -0.269 0.000 1.406 148 W CA 0.256 57.258 57.345 -0.572 0.000 0.940 148 W CB -1.672 27.202 29.460 -0.975 0.000 2.536 148 W HN 0.464 nan 8.180 nan 0.000 1.504 149 N N 1.598 120.181 118.700 -0.195 0.000 2.405 149 N HA 0.153 4.897 4.740 0.006 0.000 0.260 149 N C 1.186 176.276 175.510 -0.699 0.000 1.152 149 N CA 0.145 52.855 53.050 -0.566 0.000 0.948 149 N CB 0.304 38.622 38.487 -0.282 0.000 1.111 149 N HN 0.245 nan 8.380 nan 0.000 0.485 150 I N 2.096 122.146 120.570 -0.867 0.000 2.530 150 I HA -0.186 3.987 4.170 0.006 0.000 0.257 150 I C 1.991 177.894 176.117 -0.357 0.000 1.179 150 I CA 0.987 62.009 61.300 -0.463 0.000 1.440 150 I CB -0.078 37.826 38.000 -0.160 0.000 1.087 150 I HN 0.594 nan 8.210 nan 0.000 0.440 151 G N 1.344 109.921 108.800 -0.372 0.000 2.511 151 G HA2 -0.120 3.844 3.960 0.006 0.000 0.217 151 G HA3 -0.120 3.844 3.960 0.006 0.000 0.217 151 G C 0.894 175.666 174.900 -0.214 0.000 1.133 151 G CA -0.027 44.939 45.100 -0.223 0.000 0.792 151 G HN 0.509 nan 8.290 nan 0.000 0.539 152 R N -0.310 120.024 120.500 -0.276 0.000 2.837 152 R HA 0.355 4.698 4.340 0.006 0.000 0.245 152 R C 0.039 176.142 176.300 -0.327 0.000 1.712 152 R CA -0.447 55.510 56.100 -0.240 0.000 1.539 152 R CB -0.518 29.685 30.300 -0.161 0.000 1.490 152 R HN 0.081 nan 8.270 nan 0.000 0.667 153 L N 0.448 121.405 121.223 -0.443 0.000 2.313 153 L HA -0.014 4.330 4.340 0.006 0.000 0.214 153 L C 0.269 176.894 176.870 -0.408 0.000 1.119 153 L CA 0.069 54.502 54.840 -0.678 0.000 0.809 153 L CB -0.047 41.382 42.059 -1.051 0.000 0.933 153 L HN 0.468 nan 8.230 nan 0.000 0.449 154 R N 0.037 120.390 120.500 -0.245 0.000 3.201 154 R HA -0.113 4.231 4.340 0.006 0.000 0.254 154 R C 0.170 176.415 176.300 -0.091 0.000 0.978 154 R CA 0.674 56.693 56.100 -0.135 0.000 0.661 154 R CB -3.289 26.945 30.300 -0.111 0.000 1.170 154 R HN 0.702 nan 8.270 nan 0.000 0.430 155 T N -2.998 111.509 114.554 -0.077 0.000 2.938 155 T HA 0.747 5.100 4.350 0.006 0.000 0.285 155 T C 1.701 176.419 174.700 0.029 0.000 1.028 155 T CA -0.670 61.413 62.100 -0.028 0.000 1.005 155 T CB 1.496 70.356 68.868 -0.014 0.000 1.157 155 T HN 0.599 nan 8.240 nan 0.000 0.550 156 I N -0.667 119.942 120.570 0.066 0.000 2.916 156 I HA 0.091 4.265 4.170 0.006 0.000 0.267 156 I C 1.915 178.222 176.117 0.316 0.000 1.263 156 I CA 0.724 62.146 61.300 0.204 0.000 1.471 156 I CB -0.538 37.586 38.000 0.206 0.000 1.089 156 I HN 0.440 nan 8.210 nan 0.000 0.468 157 L N 2.047 123.348 121.223 0.130 0.000 2.261 157 L HA -0.196 4.148 4.340 0.006 0.000 0.216 157 L C 1.639 178.595 176.870 0.143 0.000 1.114 157 L CA 1.794 56.697 54.840 0.105 0.000 0.777 157 L CB -0.952 41.038 42.059 -0.116 0.000 0.910 157 L HN 0.258 nan 8.230 nan 0.000 0.440 158 D N -0.913 119.538 120.400 0.084 0.000 2.309 158 D HA -0.182 4.461 4.640 0.006 0.000 0.212 158 D C 2.139 178.466 176.300 0.046 0.000 0.968 158 D CA 0.665 54.690 54.000 0.041 0.000 0.882 158 D CB -0.141 40.664 40.800 0.008 0.000 0.918 158 D HN 0.261 nan 8.370 nan 0.000 0.503 159 L N 0.529 121.796 121.223 0.074 0.000 2.127 159 L HA -0.174 4.169 4.340 0.006 0.000 0.211 159 L C 2.166 178.992 176.870 -0.073 0.000 1.089 159 L CA 1.139 55.947 54.840 -0.054 0.000 0.757 159 L CB -0.441 41.473 42.059 -0.241 0.000 0.899 159 L HN -0.091 nan 8.230 nan 0.000 0.434 160 V N -0.548 119.392 119.914 0.044 0.000 2.233 160 V HA -0.299 3.825 4.120 0.006 0.000 0.247 160 V C 2.638 178.750 176.094 0.030 0.000 1.050 160 V CA 2.152 64.496 62.300 0.073 0.000 1.010 160 V CB -0.698 31.220 31.823 0.158 0.000 0.637 160 V HN 0.514 nan 8.190 nan 0.000 0.444 161 E N 0.656 120.870 120.200 0.023 0.000 2.072 161 E HA -0.201 4.152 4.350 0.006 0.000 0.190 161 E C 2.442 179.038 176.600 -0.006 0.000 0.982 161 E CA 1.893 58.297 56.400 0.006 0.000 0.803 161 E CB -0.143 29.556 29.700 -0.002 0.000 0.755 161 E HN 0.596 nan 8.360 nan 0.000 0.453 162 K N 1.235 121.627 120.400 -0.014 0.000 2.044 162 K HA -0.221 4.102 4.320 0.006 0.000 0.210 162 K C 1.993 178.574 176.600 -0.031 0.000 1.049 162 K CA 2.020 58.293 56.287 -0.023 0.000 0.927 162 K CB -0.828 31.655 32.500 -0.027 0.000 0.713 162 K HN 0.202 nan 8.250 nan 0.000 0.443 163 E N 0.341 120.515 120.200 -0.042 0.000 2.033 163 E HA -0.093 4.261 4.350 0.006 0.000 0.189 163 E C 2.265 178.852 176.600 -0.022 0.000 0.979 163 E CA 2.010 58.382 56.400 -0.047 0.000 0.802 163 E CB 0.061 29.714 29.700 -0.078 0.000 0.763 163 E HN 0.661 nan 8.360 nan 0.000 0.449 164 S N -2.054 113.641 115.700 -0.008 0.000 2.497 164 S HA 0.269 4.743 4.470 0.006 0.000 0.218 164 S C 1.690 176.297 174.600 0.010 0.000 1.023 164 S CA 0.492 58.697 58.200 0.009 0.000 0.913 164 S CB 0.633 63.850 63.200 0.028 0.000 0.800 164 S HN 0.512 nan 8.310 nan 0.000 0.505 165 G N 1.221 110.024 108.800 0.006 0.000 2.179 165 G HA2 -0.234 3.730 3.960 0.006 0.000 0.260 165 G HA3 -0.234 3.730 3.960 0.006 0.000 0.260 165 G C -0.007 174.900 174.900 0.011 0.000 0.977 165 G CA 0.287 45.390 45.100 0.006 0.000 0.641 165 G HN 0.593 nan 8.290 nan 0.000 0.533 166 I N 2.610 123.192 120.570 0.020 0.000 2.352 166 I HA 0.384 4.557 4.170 0.006 0.000 0.290 166 I C 1.092 177.220 176.117 0.019 0.000 1.036 166 I CA 0.278 61.593 61.300 0.025 0.000 1.336 166 I CB 1.206 39.231 38.000 0.042 0.000 1.407 166 I HN 0.266 nan 8.210 nan 0.000 0.497 167 T N 5.003 119.564 114.554 0.010 0.000 2.829 167 T HA 0.676 5.030 4.350 0.006 0.000 0.282 167 T C -0.384 174.315 174.700 -0.003 0.000 0.990 167 T CA -0.649 61.449 62.100 -0.003 0.000 1.028 167 T CB 1.198 70.058 68.868 -0.013 0.000 0.951 167 T HN 0.333 nan 8.240 nan 0.000 0.460 168 I N 2.631 123.189 120.570 -0.019 0.000 2.437 168 I HA 0.255 4.429 4.170 0.006 0.000 0.279 168 I C 0.400 176.467 176.117 -0.084 0.000 1.028 168 I CA -0.801 60.484 61.300 -0.025 0.000 1.142 168 I CB 1.263 39.258 38.000 -0.008 0.000 1.266 168 I HN 0.690 nan 8.210 nan 0.000 0.461 169 E N 4.595 124.747 120.200 -0.080 0.000 2.465 169 E HA 0.149 4.502 4.350 0.006 0.000 0.260 169 E C 1.188 177.494 176.600 -0.489 0.000 0.980 169 E CA 0.924 57.223 56.400 -0.168 0.000 0.927 169 E CB 0.516 30.214 29.700 -0.003 0.000 0.934 169 E HN 0.946 nan 8.360 nan 0.000 0.459 170 G N 1.831 110.138 108.800 -0.820 0.000 2.234 170 G HA2 -0.323 3.641 3.960 0.006 0.000 0.260 170 G HA3 -0.323 3.641 3.960 0.006 0.000 0.260 170 G C 0.835 175.464 174.900 -0.450 0.000 0.987 170 G CA 0.399 44.786 45.100 -1.187 0.000 0.625 170 G HN 0.432 nan 8.290 nan 0.000 0.532 171 V N 1.228 120.976 119.914 -0.278 0.000 2.599 171 V HA 0.125 4.248 4.120 0.006 0.000 0.237 171 V C 1.836 177.852 176.094 -0.129 0.000 1.081 171 V CA 1.976 64.185 62.300 -0.151 0.000 1.107 171 V CB -0.026 31.740 31.823 -0.096 0.000 0.808 171 V HN 0.640 nan 8.190 nan 0.000 0.486 172 N N 0.878 119.509 118.700 -0.115 0.000 2.234 172 N HA 0.063 4.807 4.740 0.006 0.000 0.227 172 N C 0.100 175.548 175.510 -0.103 0.000 1.151 172 N CA 0.404 53.397 53.050 -0.095 0.000 0.865 172 N CB 0.107 38.559 38.487 -0.058 0.000 1.066 172 N HN 0.584 nan 8.380 nan 0.000 0.515 173 T N -3.148 111.323 114.554 -0.137 0.000 2.906 173 T HA 0.625 4.979 4.350 0.006 0.000 0.295 173 T C -3.364 171.246 174.700 -0.149 0.000 1.075 173 T CA -1.989 60.037 62.100 -0.124 0.000 1.005 173 T CB 2.786 71.597 68.868 -0.096 0.000 1.136 173 T HN -0.176 nan 8.240 nan 0.000 0.498 174 P HA 0.351 nan 4.420 nan 0.000 0.282 174 P C -1.326 176.019 177.300 0.075 0.000 1.249 174 P CA -0.541 62.553 63.100 -0.010 0.000 0.806 174 P CB 0.448 32.168 31.700 0.033 0.000 0.984 175 Y N 1.055 121.345 120.300 -0.017 0.000 2.429 175 Y HA 0.458 5.012 4.550 0.006 0.000 0.342 175 Y C 0.382 176.178 175.900 -0.173 0.000 1.004 175 Y CA -1.325 56.687 58.100 -0.146 0.000 1.075 175 Y CB 1.923 40.241 38.460 -0.237 0.000 1.214 175 Y HN 0.046 nan 8.280 nan 0.000 0.455 176 L N 3.179 124.288 121.223 -0.190 0.000 2.331 176 L HA 0.434 4.777 4.340 0.006 0.000 0.275 176 L C -1.534 174.907 176.870 -0.714 0.000 1.022 176 L CA -0.946 53.701 54.840 -0.322 0.000 0.812 176 L CB 1.384 43.279 42.059 -0.274 0.000 1.257 176 L HN 0.543 nan 8.230 nan 0.000 0.435 177 Y N 1.368 121.360 120.300 -0.514 0.000 2.349 177 Y HA 0.396 4.950 4.550 0.006 0.000 0.324 177 Y C -0.729 174.809 175.900 -0.603 0.000 1.005 177 Y CA -0.462 57.327 58.100 -0.519 0.000 1.240 177 Y CB 1.156 39.390 38.460 -0.376 0.000 1.117 177 Y HN 0.263 nan 8.280 nan 0.000 0.463 178 F N 2.291 122.120 119.950 -0.202 0.000 2.375 178 F HA 0.559 5.089 4.527 0.006 0.000 0.362 178 F C 0.997 176.845 175.800 0.080 0.000 1.129 178 F CA -0.652 57.202 58.000 -0.245 0.000 1.154 178 F CB 0.927 39.568 39.000 -0.597 0.000 1.205 178 F HN 0.559 nan 8.300 nan 0.000 0.513 179 G N 4.144 113.169 108.800 0.376 0.000 2.437 179 G HA2 0.692 4.655 3.960 0.006 0.000 0.319 179 G HA3 0.692 4.655 3.960 0.006 0.000 0.319 179 G C -0.699 174.556 174.900 0.591 0.000 1.158 179 G CA -0.889 44.492 45.100 0.467 0.000 0.899 179 G HN 0.627 nan 8.290 nan 0.000 0.502 180 M N 0.199 120.064 119.600 0.441 0.000 2.775 180 M HA 0.545 5.029 4.480 0.006 0.000 0.296 180 M C -0.249 176.220 176.300 0.281 0.000 1.248 180 M CA -1.239 54.282 55.300 0.369 0.000 0.800 180 M CB 2.121 34.845 32.600 0.207 0.000 1.765 180 M HN 0.630 nan 8.290 nan 0.000 0.472 181 W N 2.451 123.847 121.300 0.159 0.000 2.343 181 W HA 0.059 4.724 4.660 0.007 0.000 0.337 181 W C 0.029 176.601 176.519 0.089 0.000 1.320 181 W CA 0.778 58.203 57.345 0.132 0.000 1.290 181 W CB 0.482 30.022 29.460 0.134 0.000 1.206 181 W HN 1.019 nan 8.180 nan 0.000 0.565 182 K N 2.000 121.970 120.400 -0.716 0.000 3.548 182 K HA -0.200 4.124 4.320 0.006 0.000 0.296 182 K C 0.290 176.630 176.600 -0.432 0.000 1.324 182 K CA 1.280 56.965 56.287 -1.003 0.000 0.976 182 K CB -1.647 30.009 32.500 -1.406 0.000 1.294 182 K HN 0.684 nan 8.250 nan 0.000 0.464 183 T N -0.881 113.478 114.554 -0.325 0.000 2.907 183 T HA 0.529 4.883 4.350 0.006 0.000 0.298 183 T C 0.138 174.597 174.700 -0.402 0.000 1.017 183 T CA -0.321 61.537 62.100 -0.403 0.000 1.118 183 T CB 1.740 70.198 68.868 -0.683 0.000 0.948 183 T HN 0.138 nan 8.240 nan 0.000 0.531 184 S N 1.555 117.076 115.700 -0.299 0.000 2.568 184 S HA 0.718 5.192 4.470 0.006 0.000 0.293 184 S C -0.825 173.804 174.600 0.048 0.000 1.089 184 S CA -1.024 57.080 58.200 -0.160 0.000 0.945 184 S CB 0.955 64.089 63.200 -0.110 0.000 1.077 184 S HN 0.802 nan 8.310 nan 0.000 0.485 185 F N 0.275 120.142 119.950 -0.138 0.000 2.449 185 F HA 0.896 5.427 4.527 0.006 0.000 0.342 185 F C 0.173 175.913 175.800 -0.101 0.000 1.127 185 F CA -1.327 56.617 58.000 -0.094 0.000 0.975 185 F CB 0.474 39.395 39.000 -0.131 0.000 1.146 185 F HN 0.640 nan 8.300 nan 0.000 0.444 186 A N 3.078 125.914 122.820 0.025 0.000 2.386 186 A HA 0.212 4.535 4.320 0.006 0.000 0.246 186 A C -0.721 176.923 177.584 0.099 0.000 1.089 186 A CA -0.553 51.493 52.037 0.015 0.000 0.790 186 A CB 0.201 19.245 19.000 0.073 0.000 1.042 186 A HN 0.888 nan 8.150 nan 0.000 0.497 187 W N 2.106 123.503 121.300 0.162 0.000 2.417 187 W HA 0.349 5.013 4.660 0.006 0.000 0.332 187 W C 0.848 177.532 176.519 0.276 0.000 1.413 187 W CA 1.557 59.007 57.345 0.176 0.000 1.299 187 W CB 0.192 29.681 29.460 0.049 0.000 1.304 187 W HN 0.778 nan 8.180 nan 0.000 0.565 188 H N 0.362 119.623 119.070 0.319 0.000 3.037 188 H HA 0.396 4.956 4.556 0.007 0.000 0.336 188 H C -0.492 174.729 175.328 -0.178 0.000 1.323 188 H CA -0.882 55.252 56.048 0.144 0.000 1.159 188 H CB 0.458 30.226 29.762 0.010 0.000 1.882 188 H HN 0.263 nan 8.280 nan 0.000 0.535 189 T N -0.592 113.684 114.554 -0.463 0.000 2.862 189 T HA 0.305 4.659 4.350 0.006 0.000 0.276 189 T C 0.200 174.882 174.700 -0.029 0.000 0.974 189 T CA -0.882 60.959 62.100 -0.432 0.000 0.966 189 T CB 1.396 69.940 68.868 -0.540 0.000 1.072 189 T HN 0.512 nan 8.240 nan 0.000 0.538 190 E N 1.247 121.478 120.200 0.052 0.000 2.392 190 E HA 0.151 4.504 4.350 0.006 0.000 0.259 190 E C -0.125 176.544 176.600 0.115 0.000 1.108 190 E CA -0.398 56.084 56.400 0.135 0.000 0.916 190 E CB 0.285 30.020 29.700 0.058 0.000 0.989 190 E HN 0.604 nan 8.360 nan 0.000 0.432 191 D N 2.616 123.087 120.400 0.119 0.000 2.533 191 D HA -0.106 4.537 4.640 0.006 0.000 0.236 191 D C 0.980 177.363 176.300 0.139 0.000 1.137 191 D CA 0.614 54.684 54.000 0.118 0.000 0.867 191 D CB 0.371 41.227 40.800 0.094 0.000 1.170 191 D HN 0.283 nan 8.370 nan 0.000 0.474 192 M N 1.196 120.911 119.600 0.191 0.000 2.856 192 M HA -0.249 4.235 4.480 0.006 0.000 0.189 192 M C -0.258 176.285 176.300 0.405 0.000 0.612 192 M CA 0.611 56.087 55.300 0.293 0.000 0.673 192 M CB -1.849 30.979 32.600 0.381 0.000 2.440 192 M HN 0.518 nan 8.290 nan 0.000 0.437 193 D N -0.006 120.557 120.400 0.272 0.000 2.708 193 D HA -0.182 4.462 4.640 0.006 0.000 0.236 193 D C 0.212 176.658 176.300 0.244 0.000 1.146 193 D CA 0.822 54.968 54.000 0.243 0.000 0.662 193 D CB -1.164 39.818 40.800 0.304 0.000 1.059 193 D HN 0.518 nan 8.370 nan 0.000 0.428 194 L N -0.660 120.605 121.223 0.069 0.000 2.479 194 L HA 0.257 4.601 4.340 0.006 0.000 0.249 194 L C 1.075 177.733 176.870 -0.353 0.000 1.178 194 L CA -0.624 54.031 54.840 -0.308 0.000 0.811 194 L CB 0.264 42.038 42.059 -0.474 0.000 1.187 194 L HN -0.063 nan 8.230 nan 0.000 0.480 195 Y N -0.549 119.325 120.300 -0.711 0.000 2.314 195 Y HA 0.275 4.828 4.550 0.006 0.000 0.334 195 Y C 0.637 176.103 175.900 -0.723 0.000 1.266 195 Y CA -0.440 57.114 58.100 -0.910 0.000 1.391 195 Y CB 0.924 38.240 38.460 -1.907 0.000 1.306 195 Y HN 0.482 nan 8.280 nan 0.000 0.558 196 S N 2.067 117.580 115.700 -0.312 0.000 2.599 196 S HA 0.745 5.219 4.470 0.006 0.000 0.294 196 S C -1.073 173.624 174.600 0.163 0.000 1.094 196 S CA -0.929 57.241 58.200 -0.050 0.000 0.931 196 S CB 1.966 65.188 63.200 0.036 0.000 1.093 196 S HN 0.675 nan 8.310 nan 0.000 0.488 197 I N 1.660 122.409 120.570 0.299 0.000 2.530 197 I HA 0.556 4.729 4.170 0.006 0.000 0.297 197 I C -1.399 174.879 176.117 0.268 0.000 1.011 197 I CA -0.653 60.836 61.300 0.314 0.000 1.107 197 I CB 1.684 39.834 38.000 0.249 0.000 1.285 197 I HN 0.842 nan 8.210 nan 0.000 0.436 198 N N 6.379 125.260 118.700 0.301 0.000 2.500 198 N HA 0.195 4.939 4.740 0.006 0.000 0.291 198 N C -2.229 173.423 175.510 0.236 0.000 1.092 198 N CA -0.326 52.872 53.050 0.246 0.000 0.890 198 N CB 1.696 40.328 38.487 0.242 0.000 1.466 198 N HN 0.581 nan 8.380 nan 0.000 0.507 199 Y N 3.755 124.053 120.300 -0.004 0.000 2.335 199 Y HA 0.494 5.048 4.550 0.006 0.000 0.338 199 Y C -0.946 174.729 175.900 -0.375 0.000 0.977 199 Y CA -0.914 56.967 58.100 -0.365 0.000 1.114 199 Y CB 1.034 39.172 38.460 -0.537 0.000 1.182 199 Y HN 0.458 nan 8.280 nan 0.000 0.463 200 L N 7.386 128.031 121.223 -0.963 0.000 2.282 200 L HA 0.229 4.573 4.340 0.006 0.000 0.287 200 L C 0.986 177.220 176.870 -1.060 0.000 1.075 200 L CA 0.362 54.733 54.840 -0.781 0.000 0.839 200 L CB -0.208 41.549 42.059 -0.503 0.000 1.219 200 L HN 0.826 nan 8.230 nan 0.000 0.434 201 H N 4.906 123.546 119.070 -0.717 0.000 2.321 201 H HA -0.012 4.547 4.556 0.006 0.000 0.300 201 H C -0.050 174.979 175.328 -0.498 0.000 1.087 201 H CA 1.875 57.636 56.048 -0.477 0.000 1.319 201 H CB 0.162 29.664 29.762 -0.432 0.000 1.379 201 H HN 0.581 nan 8.280 nan 0.000 0.501 202 F N -3.091 116.614 119.950 -0.407 0.000 2.817 202 F HA 0.525 5.055 4.527 0.006 0.000 0.317 202 F C 0.372 176.008 175.800 -0.274 0.000 1.168 202 F CA -0.401 57.388 58.000 -0.353 0.000 0.911 202 F CB 0.839 39.575 39.000 -0.438 0.000 1.337 202 F HN 0.332 nan 8.300 nan 0.000 0.464 203 G N 0.751 109.655 108.800 0.173 0.000 2.512 203 G HA2 0.131 4.094 3.960 0.006 0.000 0.210 203 G HA3 0.131 4.094 3.960 0.006 0.000 0.210 203 G C -1.247 173.675 174.900 0.037 0.000 1.295 203 G CA -0.444 44.734 45.100 0.130 0.000 0.934 203 G HN 0.879 nan 8.290 nan 0.000 0.554 204 E N 1.304 121.540 120.200 0.061 0.000 2.371 204 E HA 0.487 4.841 4.350 0.006 0.000 0.257 204 E C -1.967 174.591 176.600 -0.070 0.000 1.134 204 E CA -1.390 55.049 56.400 0.064 0.000 0.919 204 E CB 0.180 30.000 29.700 0.200 0.000 1.025 204 E HN 0.300 nan 8.360 nan 0.000 0.438 205 P HA 0.095 nan 4.420 nan 0.000 0.271 205 P C -0.510 176.536 177.300 -0.422 0.000 1.244 205 P CA -0.019 62.821 63.100 -0.434 0.000 0.793 205 P CB 0.520 31.766 31.700 -0.755 0.000 0.984 206 K N 0.815 121.030 120.400 -0.308 0.000 2.413 206 K HA 0.424 4.748 4.320 0.006 0.000 0.257 206 K C -0.921 175.564 176.600 -0.191 0.000 0.946 206 K CA -0.328 55.830 56.287 -0.215 0.000 0.823 206 K CB 0.723 33.165 32.500 -0.096 0.000 1.109 206 K HN 0.325 nan 8.250 nan 0.000 0.427 207 S N 2.827 118.276 115.700 -0.419 0.000 2.578 207 S HA 0.499 4.973 4.470 0.006 0.000 0.283 207 S C -1.326 173.007 174.600 -0.446 0.000 1.195 207 S CA -0.558 57.401 58.200 -0.401 0.000 1.050 207 S CB 0.468 63.324 63.200 -0.574 0.000 1.012 207 S HN 0.439 nan 8.310 nan 0.000 0.511 208 W N 1.312 122.378 121.300 -0.390 0.000 2.936 208 W HA 0.577 5.241 4.660 0.007 0.000 0.338 208 W C -1.291 174.995 176.519 -0.390 0.000 1.121 208 W CA -0.668 56.536 57.345 -0.234 0.000 1.209 208 W CB 0.746 30.197 29.460 -0.016 0.000 1.420 208 W HN 0.537 nan 8.180 nan 0.000 0.516 209 Y N 1.179 121.638 120.300 0.266 0.000 2.468 209 Y HA 0.646 5.199 4.550 0.006 0.000 0.342 209 Y C 0.289 176.454 175.900 0.442 0.000 1.021 209 Y CA -0.984 57.338 58.100 0.370 0.000 1.079 209 Y CB 2.472 41.114 38.460 0.304 0.000 1.226 209 Y HN 0.233 nan 8.280 nan 0.000 0.460 210 S N 1.350 117.486 115.700 0.727 0.000 2.541 210 S HA 0.745 5.219 4.470 0.006 0.000 0.280 210 S C -1.764 173.214 174.600 0.630 0.000 1.112 210 S CA -0.603 57.982 58.200 0.641 0.000 0.925 210 S CB 1.050 64.499 63.200 0.416 0.000 1.067 210 S HN 0.385 nan 8.310 nan 0.000 0.479 211 V N 5.681 125.927 119.914 0.552 0.000 2.417 211 V HA 0.464 4.587 4.120 0.006 0.000 0.291 211 V C -2.340 173.911 176.094 0.260 0.000 1.024 211 V CA -2.126 60.392 62.300 0.363 0.000 0.861 211 V CB 1.505 33.458 31.823 0.218 0.000 0.985 211 V HN 0.723 nan 8.190 nan 0.000 0.436 212 P HA 0.073 nan 4.420 nan 0.000 0.261 212 P C -2.058 175.274 177.300 0.053 0.000 1.183 212 P CA -0.714 62.466 63.100 0.132 0.000 0.761 212 P CB 0.148 31.959 31.700 0.185 0.000 0.785 213 P HA -0.250 nan 4.420 nan 0.000 0.217 213 P C 1.262 178.360 177.300 -0.337 0.000 1.151 213 P CA 1.563 64.594 63.100 -0.116 0.000 0.849 213 P CB -0.301 31.370 31.700 -0.048 0.000 0.787 214 E N -1.860 118.169 120.200 -0.284 0.000 2.409 214 E HA -0.192 4.162 4.350 0.006 0.000 0.198 214 E C 0.781 177.127 176.600 -0.423 0.000 1.024 214 E CA 1.002 57.224 56.400 -0.296 0.000 0.861 214 E CB -0.668 28.877 29.700 -0.259 0.000 0.788 214 E HN 0.448 nan 8.360 nan 0.000 0.521 215 H N -0.501 118.593 119.070 0.040 0.000 2.674 215 H HA 0.233 4.792 4.556 0.006 0.000 0.274 215 H C 1.710 177.069 175.328 0.051 0.000 1.121 215 H CA 0.407 56.486 56.048 0.053 0.000 1.132 215 H CB 0.991 30.779 29.762 0.044 0.000 1.606 215 H HN 0.305 nan 8.280 nan 0.000 0.558 216 G N 1.515 110.400 108.800 0.142 0.000 2.422 216 G HA2 -0.229 3.735 3.960 0.006 0.000 0.218 216 G HA3 -0.229 3.735 3.960 0.006 0.000 0.218 216 G C 1.824 176.829 174.900 0.175 0.000 1.146 216 G CA 0.289 45.458 45.100 0.114 0.000 0.769 216 G HN 0.139 nan 8.290 nan 0.000 0.547 217 K N 0.361 120.938 120.400 0.296 0.000 2.147 217 K HA 0.020 4.344 4.320 0.006 0.000 0.205 217 K C 2.512 179.154 176.600 0.069 0.000 1.049 217 K CA 0.524 56.938 56.287 0.212 0.000 0.936 217 K CB -0.255 32.356 32.500 0.185 0.000 0.722 217 K HN 0.282 nan 8.250 nan 0.000 0.446 218 R N 0.332 120.864 120.500 0.054 0.000 2.092 218 R HA -0.067 4.277 4.340 0.006 0.000 0.231 218 R C 2.303 178.534 176.300 -0.114 0.000 1.119 218 R CA 0.651 56.745 56.100 -0.009 0.000 0.970 218 R CB -0.336 29.987 30.300 0.038 0.000 0.864 218 R HN 0.038 nan 8.270 nan 0.000 0.440 219 L N 1.741 122.860 121.223 -0.174 0.000 2.012 219 L HA -0.179 4.165 4.340 0.006 0.000 0.210 219 L C 1.734 178.372 176.870 -0.386 0.000 1.073 219 L CA 1.862 56.484 54.840 -0.364 0.000 0.748 219 L CB -0.309 41.403 42.059 -0.579 0.000 0.891 219 L HN 0.128 nan 8.230 nan 0.000 0.431 220 E N -1.262 118.749 120.200 -0.314 0.000 2.077 220 E HA -0.230 4.123 4.350 0.006 0.000 0.193 220 E C 2.296 178.827 176.600 -0.115 0.000 0.989 220 E CA 1.375 57.653 56.400 -0.204 0.000 0.800 220 E CB -0.094 29.585 29.700 -0.035 0.000 0.746 220 E HN 0.310 nan 8.360 nan 0.000 0.452 221 R N 0.285 120.719 120.500 -0.110 0.000 2.081 221 R HA -0.106 4.238 4.340 0.006 0.000 0.235 221 R C 2.358 178.513 176.300 -0.242 0.000 1.131 221 R CA 1.037 57.065 56.100 -0.120 0.000 0.960 221 R CB -1.147 29.096 30.300 -0.094 0.000 0.856 221 R HN 0.217 nan 8.270 nan 0.000 0.436 222 L N 0.623 121.638 121.223 -0.346 0.000 2.017 222 L HA -0.013 4.331 4.340 0.006 0.000 0.208 222 L C 2.498 178.888 176.870 -0.800 0.000 1.073 222 L CA 2.298 56.732 54.840 -0.676 0.000 0.745 222 L CB -0.974 40.744 42.059 -0.569 0.000 0.894 222 L HN 0.298 nan 8.230 nan 0.000 0.432 223 A N -1.110 121.529 122.820 -0.302 0.000 1.940 223 A HA -0.227 4.097 4.320 0.006 0.000 0.219 223 A C 2.433 180.219 177.584 0.336 0.000 1.176 223 A CA 2.040 54.165 52.037 0.146 0.000 0.631 223 A CB -0.621 18.439 19.000 0.100 0.000 0.814 223 A HN 0.365 nan 8.150 nan 0.000 0.446 224 K N -1.133 119.359 120.400 0.154 0.000 2.097 224 K HA -0.013 4.311 4.320 0.006 0.000 0.205 224 K C 2.278 178.854 176.600 -0.041 0.000 1.050 224 K CA 0.940 57.315 56.287 0.146 0.000 0.938 224 K CB -1.279 31.283 32.500 0.102 0.000 0.718 224 K HN 0.709 nan 8.250 nan 0.000 0.442 225 G N -0.286 108.387 108.800 -0.212 0.000 2.422 225 G HA2 -0.146 3.818 3.960 0.006 0.000 0.218 225 G HA3 -0.146 3.818 3.960 0.006 0.000 0.218 225 G C 1.280 176.043 174.900 -0.228 0.000 1.140 225 G CA 0.576 45.511 45.100 -0.275 0.000 0.775 225 G HN 0.403 nan 8.290 nan 0.000 0.545 226 F N -0.294 119.492 119.950 -0.273 0.000 2.335 226 F HA 0.350 4.881 4.527 0.006 0.000 0.296 226 F C 0.699 176.039 175.800 -0.767 0.000 1.091 226 F CA -0.556 57.117 58.000 -0.545 0.000 1.399 226 F CB -0.194 38.385 39.000 -0.701 0.000 1.067 226 F HN 0.009 nan 8.300 nan 0.000 0.520 227 F N 0.728 120.710 119.950 0.053 0.000 2.542 227 F HA 0.351 4.881 4.527 0.006 0.000 0.323 227 F C -1.773 173.866 175.800 -0.269 0.000 1.411 227 F CA -1.907 56.015 58.000 -0.130 0.000 1.124 227 F CB 0.288 39.162 39.000 -0.209 0.000 1.331 227 F HN -0.233 nan 8.300 nan 0.000 0.560 228 P HA -0.071 nan 4.420 nan 0.000 0.221 228 P C 1.754 179.001 177.300 -0.089 0.000 1.150 228 P CA 1.148 64.200 63.100 -0.081 0.000 0.800 228 P CB 0.323 31.986 31.700 -0.062 0.000 0.787 229 G N 0.485 109.242 108.800 -0.071 0.000 2.453 229 G HA2 -0.232 3.732 3.960 0.006 0.000 0.215 229 G HA3 -0.232 3.732 3.960 0.006 0.000 0.215 229 G C 1.766 176.601 174.900 -0.108 0.000 1.201 229 G CA 1.063 46.129 45.100 -0.057 0.000 0.784 229 G HN 0.203 nan 8.290 nan 0.000 0.545 230 S N 1.236 116.808 115.700 -0.213 0.000 2.374 230 S HA -0.122 4.352 4.470 0.006 0.000 0.227 230 S C 2.765 177.108 174.600 -0.429 0.000 1.037 230 S CA 1.425 59.398 58.200 -0.378 0.000 1.024 230 S CB -0.493 62.245 63.200 -0.769 0.000 0.861 230 S HN 0.616 nan 8.310 nan 0.000 0.456 231 A N 0.981 123.483 122.820 -0.531 0.000 1.933 231 A HA -0.110 4.214 4.320 0.006 0.000 0.218 231 A C 2.327 179.906 177.584 -0.008 0.000 1.175 231 A CA 2.050 53.998 52.037 -0.147 0.000 0.628 231 A CB -1.286 17.683 19.000 -0.051 0.000 0.814 231 A HN 0.607 nan 8.150 nan 0.000 0.444 232 Q N -0.437 119.341 119.800 -0.036 0.000 2.172 232 Q HA -0.083 4.261 4.340 0.006 0.000 0.200 232 Q C 2.192 178.210 176.000 0.029 0.000 0.964 232 Q CA 2.083 57.888 55.803 0.004 0.000 0.855 232 Q CB -1.194 27.540 28.738 -0.006 0.000 0.918 232 Q HN 0.919 nan 8.270 nan 0.000 0.444 233 S N -1.999 113.721 115.700 0.032 0.000 2.470 233 S HA 0.249 4.723 4.470 0.006 0.000 0.225 233 S C 0.852 175.521 174.600 0.115 0.000 1.006 233 S CA 0.230 58.470 58.200 0.068 0.000 0.934 233 S CB -0.139 63.103 63.200 0.070 0.000 0.778 233 S HN 0.768 nan 8.310 nan 0.000 0.517 234 C N 3.214 122.598 119.300 0.139 0.000 2.727 234 C HA 0.341 4.804 4.460 0.006 0.000 0.369 234 C C 1.408 176.525 174.990 0.212 0.000 1.067 234 C CA -0.890 58.243 59.018 0.192 0.000 1.273 234 C CB 0.654 28.569 27.740 0.292 0.000 1.778 234 C HN 0.657 nan 8.230 nan 0.000 0.467 235 E N 3.768 124.068 120.200 0.166 0.000 2.068 235 E HA -0.234 4.120 4.350 0.006 0.000 0.207 235 E C 1.204 177.908 176.600 0.173 0.000 1.032 235 E CA 1.903 58.400 56.400 0.162 0.000 0.839 235 E CB -0.128 29.641 29.700 0.115 0.000 0.758 235 E HN 0.778 nan 8.360 nan 0.000 0.457 236 A N 1.029 123.924 122.820 0.125 0.000 3.105 236 A HA 0.278 4.601 4.320 0.006 0.000 0.272 236 A C 1.092 178.614 177.584 -0.104 0.000 1.466 236 A CA -0.422 51.642 52.037 0.045 0.000 1.101 236 A CB -1.223 17.828 19.000 0.085 0.000 1.065 236 A HN 0.488 nan 8.150 nan 0.000 0.643 237 F N -1.571 118.247 119.950 -0.220 0.000 2.333 237 F HA -0.079 4.452 4.527 0.006 0.000 0.300 237 F C 1.200 176.686 175.800 -0.523 0.000 1.083 237 F CA 0.924 58.540 58.000 -0.641 0.000 1.395 237 F CB -0.554 38.240 39.000 -0.344 0.000 1.056 237 F HN 0.219 nan 8.300 nan 0.000 0.529 238 L N 0.592 121.247 121.223 -0.947 0.000 2.265 238 L HA -0.092 4.251 4.340 0.006 0.000 0.215 238 L C 2.514 179.310 176.870 -0.123 0.000 1.117 238 L CA 0.923 55.449 54.840 -0.523 0.000 0.782 238 L CB -0.635 41.200 42.059 -0.372 0.000 0.914 238 L HN 0.159 nan 8.230 nan 0.000 0.441 239 R N -0.732 119.712 120.500 -0.094 0.000 2.237 239 R HA -0.112 4.231 4.340 0.006 0.000 0.219 239 R C 1.743 178.140 176.300 0.163 0.000 1.080 239 R CA 0.828 56.971 56.100 0.072 0.000 0.995 239 R CB -0.446 29.922 30.300 0.113 0.000 0.875 239 R HN 0.614 nan 8.270 nan 0.000 0.462 240 H N 0.732 119.836 119.070 0.057 0.000 2.521 240 H HA 0.046 4.606 4.556 0.007 0.000 0.286 240 H C 0.218 175.554 175.328 0.014 0.000 1.034 240 H CA 0.018 56.093 56.048 0.046 0.000 1.278 240 H CB 0.111 29.910 29.762 0.061 0.000 1.386 240 H HN -0.015 nan 8.280 nan 0.000 0.567 241 K N -0.517 119.952 120.400 0.114 0.000 3.125 241 K HA -0.213 4.110 4.320 0.006 0.000 0.268 241 K C 0.093 176.716 176.600 0.037 0.000 1.078 241 K CA 0.561 56.874 56.287 0.043 0.000 0.775 241 K CB -1.109 31.372 32.500 -0.032 0.000 1.253 241 K HN 0.426 nan 8.250 nan 0.000 0.486 242 M N -0.850 118.769 119.600 0.031 0.000 2.306 242 M HA 0.028 4.512 4.480 0.006 0.000 0.292 242 M C -0.109 176.162 176.300 -0.049 0.000 1.018 242 M CA 0.271 55.546 55.300 -0.041 0.000 1.007 242 M CB 1.222 33.756 32.600 -0.110 0.000 1.510 242 M HN -0.019 nan 8.290 nan 0.000 0.537 243 T N 2.727 117.282 114.554 0.001 0.000 2.770 243 T HA 0.589 4.942 4.350 0.006 0.000 0.297 243 T C -0.405 174.435 174.700 0.234 0.000 0.997 243 T CA -0.269 61.824 62.100 -0.013 0.000 0.949 243 T CB 0.992 69.804 68.868 -0.093 0.000 0.941 243 T HN 0.111 nan 8.240 nan 0.000 0.457 244 L N 4.712 126.123 121.223 0.314 0.000 2.307 244 L HA 0.671 5.015 4.340 0.006 0.000 0.284 244 L C -0.420 176.818 176.870 0.615 0.000 1.023 244 L CA -0.905 54.234 54.840 0.499 0.000 0.810 244 L CB 1.402 43.719 42.059 0.431 0.000 1.231 244 L HN 0.504 nan 8.230 nan 0.000 0.423 245 I N 1.922 122.887 120.570 0.658 0.000 2.512 245 I HA 0.221 4.394 4.170 0.006 0.000 0.287 245 I C 0.222 176.336 176.117 -0.004 0.000 1.069 245 I CA -0.455 61.025 61.300 0.299 0.000 1.056 245 I CB 2.362 40.427 38.000 0.108 0.000 1.229 245 I HN 0.662 nan 8.210 nan 0.000 0.429 246 S N 6.533 121.904 115.700 -0.549 0.000 2.585 246 S HA 0.295 4.768 4.470 0.006 0.000 0.273 246 S C -1.534 172.563 174.600 -0.838 0.000 1.339 246 S CA -0.860 56.520 58.200 -1.366 0.000 1.028 246 S CB 0.806 63.236 63.200 -1.284 0.000 0.906 246 S HN 0.520 nan 8.310 nan 0.000 0.528 247 P HA -0.065 nan 4.420 nan 0.000 0.222 247 P C 1.454 178.547 177.300 -0.346 0.000 1.147 247 P CA 0.832 63.502 63.100 -0.717 0.000 0.790 247 P CB -0.064 31.435 31.700 -0.335 0.000 0.780 248 L N -1.626 119.419 121.223 -0.296 0.000 2.141 248 L HA -0.099 4.244 4.340 0.006 0.000 0.209 248 L C 2.741 179.530 176.870 -0.134 0.000 1.094 248 L CA 1.105 55.858 54.840 -0.146 0.000 0.763 248 L CB -0.719 41.255 42.059 -0.142 0.000 0.908 248 L HN -0.053 nan 8.230 nan 0.000 0.437 249 M N -0.549 118.932 119.600 -0.198 0.000 2.156 249 M HA -0.129 4.354 4.480 0.006 0.000 0.264 249 M C 2.341 178.671 176.300 0.050 0.000 1.067 249 M CA 1.594 56.850 55.300 -0.074 0.000 1.131 249 M CB -0.736 31.750 32.600 -0.190 0.000 1.368 249 M HN 0.238 nan 8.290 nan 0.000 0.416 250 L N -0.370 120.782 121.223 -0.119 0.000 2.017 250 L HA -0.251 4.093 4.340 0.006 0.000 0.208 250 L C 2.559 179.480 176.870 0.085 0.000 1.073 250 L CA 1.388 56.174 54.840 -0.090 0.000 0.745 250 L CB -0.800 41.004 42.059 -0.426 0.000 0.894 250 L HN 0.308 nan 8.230 nan 0.000 0.432 251 K N 0.732 121.206 120.400 0.123 0.000 2.057 251 K HA -0.221 4.103 4.320 0.006 0.000 0.206 251 K C 2.255 178.881 176.600 0.043 0.000 1.050 251 K CA 1.350 57.749 56.287 0.186 0.000 0.935 251 K CB 0.006 32.641 32.500 0.224 0.000 0.715 251 K HN 0.056 nan 8.250 nan 0.000 0.439 252 K N -0.541 119.840 120.400 -0.032 0.000 2.211 252 K HA -0.165 4.158 4.320 0.006 0.000 0.204 252 K C 0.624 177.006 176.600 -0.363 0.000 1.047 252 K CA 1.419 57.583 56.287 -0.204 0.000 0.935 252 K CB 0.056 32.394 32.500 -0.270 0.000 0.728 252 K HN 0.264 nan 8.250 nan 0.000 0.452 253 Y N -0.622 119.688 120.300 0.017 0.000 2.636 253 Y HA 0.223 4.777 4.550 0.006 0.000 0.260 253 Y C 0.886 176.779 175.900 -0.011 0.000 1.177 253 Y CA 0.078 58.184 58.100 0.011 0.000 1.209 253 Y CB 1.318 39.805 38.460 0.046 0.000 1.166 253 Y HN 0.235 nan 8.280 nan 0.000 0.531 254 G N 1.038 109.887 108.800 0.082 0.000 2.198 254 G HA2 -0.261 3.702 3.960 0.006 0.000 0.260 254 G HA3 -0.261 3.702 3.960 0.006 0.000 0.260 254 G C -0.162 174.758 174.900 0.033 0.000 1.025 254 G CA -0.090 45.035 45.100 0.042 0.000 0.769 254 G HN 0.185 nan 8.290 nan 0.000 0.507 255 I N 1.137 121.750 120.570 0.072 0.000 2.337 255 I HA 0.268 4.441 4.170 0.006 0.000 0.291 255 I C -1.845 174.367 176.117 0.157 0.000 1.046 255 I CA -2.932 58.399 61.300 0.053 0.000 1.324 255 I CB 0.510 38.509 38.000 -0.001 0.000 1.409 255 I HN -0.113 nan 8.210 nan 0.000 0.494 256 P HA 0.323 nan 4.420 nan 0.000 0.271 256 P C -0.824 176.633 177.300 0.262 0.000 1.216 256 P CA 0.162 63.300 63.100 0.062 0.000 0.771 256 P CB 0.411 32.040 31.700 -0.118 0.000 0.864 257 F N -0.251 119.762 119.950 0.105 0.000 2.713 257 F HA 0.767 5.298 4.527 0.007 0.000 0.311 257 F C -1.589 174.336 175.800 0.209 0.000 1.141 257 F CA -1.037 57.084 58.000 0.201 0.000 0.939 257 F CB 1.413 40.576 39.000 0.272 0.000 1.325 257 F HN 0.086 nan 8.300 nan 0.000 0.453 258 D N 0.433 120.984 120.400 0.252 0.000 2.523 258 D HA 0.530 5.174 4.640 0.006 0.000 0.236 258 D C -1.688 174.829 176.300 0.360 0.000 1.094 258 D CA -0.529 53.547 54.000 0.125 0.000 0.942 258 D CB 2.683 43.535 40.800 0.088 0.000 1.447 258 D HN 0.761 nan 8.370 nan 0.000 0.479 259 K N -0.357 120.179 120.400 0.227 0.000 2.385 259 K HA 0.812 5.136 4.320 0.006 0.000 0.248 259 K C -1.348 175.257 176.600 0.008 0.000 0.955 259 K CA -1.097 55.279 56.287 0.148 0.000 0.816 259 K CB 2.846 35.451 32.500 0.175 0.000 1.250 259 K HN 0.127 nan 8.250 nan 0.000 0.434 260 V N 0.682 120.559 119.914 -0.063 0.000 3.048 260 V HA 0.368 4.492 4.120 0.006 0.000 0.303 260 V C -1.616 174.393 176.094 -0.142 0.000 1.214 260 V CA -0.329 61.901 62.300 -0.116 0.000 0.984 260 V CB 2.728 34.495 31.823 -0.093 0.000 1.054 260 V HN 0.941 nan 8.190 nan 0.000 0.430 261 T N 5.311 119.732 114.554 -0.222 0.000 2.771 261 T HA 0.396 4.750 4.350 0.006 0.000 0.281 261 T C -0.621 173.999 174.700 -0.134 0.000 0.982 261 T CA -0.091 61.885 62.100 -0.208 0.000 0.978 261 T CB 1.182 69.843 68.868 -0.345 0.000 0.930 261 T HN 0.757 nan 8.240 nan 0.000 0.447 262 Q N 3.398 123.163 119.800 -0.059 0.000 2.257 262 Q HA 0.257 4.600 4.340 0.006 0.000 0.255 262 Q C -0.446 175.467 176.000 -0.145 0.000 0.920 262 Q CA -0.564 55.188 55.803 -0.085 0.000 0.927 262 Q CB 0.794 29.550 28.738 0.029 0.000 1.229 262 Q HN 0.590 nan 8.270 nan 0.000 0.433 263 E N 1.680 121.787 120.200 -0.154 0.000 2.239 263 E HA 0.490 4.843 4.350 0.006 0.000 0.261 263 E C -0.746 175.735 176.600 -0.199 0.000 1.016 263 E CA -0.875 55.432 56.400 -0.155 0.000 0.882 263 E CB 1.042 30.680 29.700 -0.103 0.000 1.190 263 E HN 0.736 nan 8.360 nan 0.000 0.415 264 A N 0.101 122.814 122.820 -0.177 0.000 2.546 264 A HA 0.382 4.706 4.320 0.006 0.000 0.243 264 A C 1.133 178.582 177.584 -0.226 0.000 1.063 264 A CA 0.930 52.831 52.037 -0.227 0.000 0.757 264 A CB -0.699 18.233 19.000 -0.114 0.000 0.991 264 A HN 0.860 nan 8.150 nan 0.000 0.503 265 G N 1.618 110.174 108.800 -0.406 0.000 2.157 265 G HA2 -0.176 3.788 3.960 0.006 0.000 0.248 265 G HA3 -0.176 3.788 3.960 0.006 0.000 0.248 265 G C -0.131 174.654 174.900 -0.193 0.000 0.979 265 G CA 0.476 45.446 45.100 -0.218 0.000 0.650 265 G HN 0.885 nan 8.290 nan 0.000 0.529 266 E N -0.803 119.165 120.200 -0.386 0.000 2.212 266 E HA 0.664 5.018 4.350 0.006 0.000 0.268 266 E C -0.720 175.716 176.600 -0.274 0.000 0.902 266 E CA -0.893 55.372 56.400 -0.224 0.000 0.779 266 E CB 1.253 30.853 29.700 -0.167 0.000 1.172 266 E HN 0.131 nan 8.360 nan 0.000 0.409 267 F N 1.883 121.873 119.950 0.067 0.000 2.399 267 F HA 0.384 4.915 4.527 0.006 0.000 0.334 267 F C 0.299 176.104 175.800 0.009 0.000 1.097 267 F CA -0.730 57.364 58.000 0.157 0.000 1.076 267 F CB 0.925 40.123 39.000 0.330 0.000 1.162 267 F HN 0.131 nan 8.300 nan 0.000 0.495 268 M N 4.354 124.023 119.600 0.114 0.000 2.508 268 M HA 0.467 4.950 4.480 0.006 0.000 0.327 268 M C -0.829 175.443 176.300 -0.047 0.000 1.160 268 M CA -0.707 54.493 55.300 -0.167 0.000 0.980 268 M CB 2.024 34.158 32.600 -0.777 0.000 1.693 268 M HN 0.286 nan 8.290 nan 0.000 0.452 269 I N 2.071 122.582 120.570 -0.097 0.000 2.406 269 I HA 0.346 4.519 4.170 0.006 0.000 0.290 269 I C 0.419 176.301 176.117 -0.391 0.000 0.999 269 I CA -0.392 60.818 61.300 -0.149 0.000 1.124 269 I CB 1.721 39.644 38.000 -0.129 0.000 1.289 269 I HN 0.683 nan 8.210 nan 0.000 0.441 270 T N 3.581 117.885 114.554 -0.417 0.000 2.902 270 T HA 0.709 5.063 4.350 0.006 0.000 0.283 270 T C -0.605 173.744 174.700 -0.585 0.000 1.009 270 T CA -0.306 61.539 62.100 -0.425 0.000 1.051 270 T CB 1.157 69.725 68.868 -0.500 0.000 0.999 270 T HN 0.150 nan 8.240 nan 0.000 0.474 271 F N 1.776 121.572 119.950 -0.255 0.000 2.483 271 F HA 0.544 5.075 4.527 0.006 0.000 0.329 271 F C -2.132 173.320 175.800 -0.580 0.000 1.064 271 F CA -2.776 54.917 58.000 -0.512 0.000 0.986 271 F CB 1.195 40.033 39.000 -0.271 0.000 1.218 271 F HN 0.383 nan 8.300 nan 0.000 0.484 272 P HA -0.140 nan 4.420 nan 0.000 0.259 272 P C -0.393 176.720 177.300 -0.311 0.000 1.163 272 P CA 0.882 63.594 63.100 -0.647 0.000 0.760 272 P CB -0.128 30.834 31.700 -1.231 0.000 0.762 273 Y N 1.430 121.589 120.300 -0.235 0.000 4.604 273 Y HA -0.237 4.317 4.550 0.006 0.000 0.230 273 Y C 0.750 176.576 175.900 -0.123 0.000 1.066 273 Y CA 1.377 59.407 58.100 -0.117 0.000 1.990 273 Y CB -1.698 36.840 38.460 0.130 0.000 1.619 273 Y HN 0.484 nan 8.280 nan 0.000 0.649 274 G N 1.027 109.743 108.800 -0.140 0.000 2.448 274 G HA2 0.347 4.311 3.960 0.006 0.000 0.309 274 G HA3 0.347 4.311 3.960 0.006 0.000 0.309 274 G C -0.693 174.241 174.900 0.057 0.000 1.027 274 G CA -0.363 44.730 45.100 -0.010 0.000 1.104 274 G HN 0.333 nan 8.290 nan 0.000 0.428 275 Y N 3.729 124.067 120.300 0.063 0.000 2.465 275 Y HA 0.205 4.758 4.550 0.006 0.000 0.331 275 Y C 1.283 177.482 175.900 0.498 0.000 1.102 275 Y CA 0.260 58.465 58.100 0.176 0.000 1.358 275 Y CB 0.578 39.110 38.460 0.121 0.000 1.213 275 Y HN 0.646 nan 8.280 nan 0.000 0.525 276 H N 1.231 120.535 119.070 0.391 0.000 2.961 276 H HA 0.924 5.484 4.556 0.006 0.000 0.371 276 H C -1.524 173.658 175.328 -0.242 0.000 1.190 276 H CA -1.412 54.756 56.048 0.200 0.000 1.138 276 H CB 1.381 31.370 29.762 0.378 0.000 1.816 276 H HN 0.651 nan 8.280 nan 0.000 0.551 277 A N 0.429 122.842 122.820 -0.677 0.000 2.583 277 A HA 0.915 5.239 4.320 0.006 0.000 0.289 277 A C -0.342 176.572 177.584 -1.117 0.000 1.151 277 A CA -0.313 51.103 52.037 -1.035 0.000 0.695 277 A CB 1.903 19.878 19.000 -1.708 0.000 1.290 277 A HN 1.376 nan 8.150 nan 0.000 0.419 278 G N -1.510 106.265 108.800 -1.709 0.000 2.325 278 G HA2 0.684 4.648 3.960 0.006 0.000 0.295 278 G HA3 0.684 4.648 3.960 0.006 0.000 0.295 278 G C -1.336 172.963 174.900 -1.001 0.000 1.274 278 G CA 0.209 44.523 45.100 -1.310 0.000 0.857 278 G HN 2.119 nan 8.290 nan 0.000 0.499 279 F N -1.243 118.242 119.950 -0.776 0.000 2.693 279 F HA 0.735 5.266 4.527 0.006 0.000 0.309 279 F C -1.126 174.512 175.800 -0.270 0.000 1.129 279 F CA -1.553 56.068 58.000 -0.633 0.000 0.948 279 F CB 1.217 39.463 39.000 -1.256 0.000 1.315 279 F HN 0.371 nan 8.300 nan 0.000 0.447 280 N N 1.022 119.680 118.700 -0.069 0.000 2.498 280 N HA 0.221 4.965 4.740 0.006 0.000 0.287 280 N C 0.347 176.089 175.510 0.386 0.000 1.097 280 N CA -0.511 52.574 53.050 0.059 0.000 0.973 280 N CB 1.146 39.627 38.487 -0.011 0.000 1.153 280 N HN 0.846 nan 8.380 nan 0.000 0.472 281 H N 0.201 119.406 119.070 0.224 0.000 2.470 281 H HA 0.114 4.673 4.556 0.006 0.000 0.289 281 H C 1.100 176.698 175.328 0.451 0.000 1.033 281 H CA 0.212 56.514 56.048 0.424 0.000 1.331 281 H CB 0.820 30.729 29.762 0.246 0.000 1.414 281 H HN 0.680 nan 8.280 nan 0.000 0.545 282 G N 0.001 109.085 108.800 0.472 0.000 2.428 282 G HA2 0.145 4.108 3.960 0.006 0.000 0.305 282 G HA3 0.145 4.108 3.960 0.006 0.000 0.305 282 G C -1.743 173.392 174.900 0.391 0.000 1.260 282 G CA -0.929 44.427 45.100 0.427 0.000 0.853 282 G HN 0.080 nan 8.290 nan 0.000 0.480 283 F N 3.016 123.133 119.950 0.278 0.000 2.571 283 F HA 0.488 5.018 4.527 0.006 0.000 0.384 283 F C 0.311 176.286 175.800 0.292 0.000 1.058 283 F CA -0.405 57.789 58.000 0.323 0.000 1.200 283 F CB 0.004 39.194 39.000 0.316 0.000 1.077 283 F HN 0.775 nan 8.300 nan 0.000 0.558 284 N N 4.568 122.991 118.700 -0.460 0.000 3.106 284 N HA 0.437 5.180 4.740 0.006 0.000 0.253 284 N C -2.022 173.006 175.510 -0.804 0.000 1.506 284 N CA -0.891 51.803 53.050 -0.593 0.000 0.876 284 N CB 1.449 39.762 38.487 -0.290 0.000 1.452 284 N HN 0.645 nan 8.380 nan 0.000 0.542 285 C N 0.419 119.078 119.300 -1.068 0.000 2.607 285 C HA 0.917 5.381 4.460 0.006 0.000 0.350 285 C C -0.881 173.696 174.990 -0.688 0.000 1.101 285 C CA -0.067 58.308 59.018 -1.072 0.000 1.282 285 C CB -0.291 26.483 27.740 -1.610 0.000 1.825 285 C HN 0.965 nan 8.230 nan 0.000 0.460 286 A N 4.324 126.902 122.820 -0.403 0.000 2.356 286 A HA 0.861 5.184 4.320 0.006 0.000 0.323 286 A C -0.874 176.723 177.584 0.023 0.000 1.119 286 A CA -0.403 51.523 52.037 -0.185 0.000 0.790 286 A CB 1.165 20.078 19.000 -0.145 0.000 1.273 286 A HN 0.913 nan 8.150 nan 0.000 0.452 287 E N 0.455 120.738 120.200 0.138 0.000 2.212 287 E HA 0.638 4.992 4.350 0.006 0.000 0.268 287 E C -0.963 175.803 176.600 0.277 0.000 0.902 287 E CA -0.385 56.179 56.400 0.274 0.000 0.779 287 E CB 1.593 31.567 29.700 0.457 0.000 1.172 287 E HN 0.624 nan 8.360 nan 0.000 0.409 288 S N 1.975 117.855 115.700 0.300 0.000 2.570 288 S HA 0.661 5.135 4.470 0.006 0.000 0.270 288 S C -1.398 173.307 174.600 0.176 0.000 1.149 288 S CA -0.319 58.036 58.200 0.258 0.000 0.837 288 S CB 2.130 65.500 63.200 0.284 0.000 1.124 288 S HN 0.529 nan 8.310 nan 0.000 0.465 289 T N 1.789 116.413 114.554 0.116 0.000 2.718 289 T HA 0.482 4.836 4.350 0.006 0.000 0.306 289 T C -1.558 173.171 174.700 0.049 0.000 1.485 289 T CA -0.617 61.499 62.100 0.027 0.000 0.997 289 T CB 1.062 69.907 68.868 -0.038 0.000 1.504 289 T HN 0.730 nan 8.240 nan 0.000 0.497 290 N N -0.068 118.622 118.700 -0.016 0.000 2.485 290 N HA 0.850 5.594 4.740 0.006 0.000 0.280 290 N C -1.035 174.473 175.510 -0.003 0.000 1.205 290 N CA -0.606 52.408 53.050 -0.060 0.000 0.959 290 N CB 1.116 39.514 38.487 -0.148 0.000 1.206 290 N HN 0.563 nan 8.380 nan 0.000 0.545 291 F N -2.100 117.716 119.950 -0.224 0.000 2.817 291 F HA 0.856 5.386 4.527 0.006 0.000 0.317 291 F C -1.797 173.766 175.800 -0.394 0.000 1.168 291 F CA -1.264 56.561 58.000 -0.292 0.000 0.911 291 F CB 0.795 39.651 39.000 -0.239 0.000 1.337 291 F HN 0.474 nan 8.300 nan 0.000 0.464 292 A N 0.607 123.285 122.820 -0.238 0.000 2.515 292 A HA 0.893 5.216 4.320 0.006 0.000 0.296 292 A C -0.626 176.833 177.584 -0.209 0.000 1.094 292 A CA -0.197 51.616 52.037 -0.374 0.000 0.718 292 A CB 1.482 20.159 19.000 -0.538 0.000 1.307 292 A HN 1.433 nan 8.150 nan 0.000 0.408 293 T N -1.835 112.648 114.554 -0.119 0.000 2.883 293 T HA 0.516 4.870 4.350 0.006 0.000 0.284 293 T C 0.825 175.535 174.700 0.017 0.000 1.041 293 T CA -0.631 61.426 62.100 -0.072 0.000 1.007 293 T CB 1.228 70.047 68.868 -0.082 0.000 1.220 293 T HN 0.535 nan 8.240 nan 0.000 0.552 294 R N -0.454 119.994 120.500 -0.086 0.000 2.152 294 R HA 0.028 4.372 4.340 0.006 0.000 0.232 294 R C 2.675 178.953 176.300 -0.036 0.000 1.117 294 R CA 1.178 57.174 56.100 -0.173 0.000 0.981 294 R CB -0.266 29.915 30.300 -0.198 0.000 0.870 294 R HN 0.620 nan 8.270 nan 0.000 0.451 295 R N -0.145 120.398 120.500 0.071 0.000 2.096 295 R HA -0.206 4.138 4.340 0.006 0.000 0.235 295 R C 1.837 178.283 176.300 0.244 0.000 1.127 295 R CA 1.678 57.861 56.100 0.139 0.000 0.968 295 R CB -0.317 30.088 30.300 0.175 0.000 0.861 295 R HN 0.361 nan 8.270 nan 0.000 0.440 296 W N 1.077 122.439 121.300 0.104 0.000 2.392 296 W HA -0.128 4.535 4.660 0.006 0.000 0.279 296 W C 1.310 177.835 176.519 0.010 0.000 1.225 296 W CA 1.192 58.586 57.345 0.081 0.000 1.233 296 W CB -0.141 29.328 29.460 0.016 0.000 1.122 296 W HN 0.064 nan 8.180 nan 0.000 0.561 297 I N 0.705 121.037 120.570 -0.396 0.000 2.194 297 I HA -0.325 3.849 4.170 0.006 0.000 0.246 297 I C 2.354 178.059 176.117 -0.686 0.000 1.093 297 I CA 2.013 62.870 61.300 -0.739 0.000 1.355 297 I CB -0.606 37.184 38.000 -0.351 0.000 1.046 297 I HN -0.029 nan 8.210 nan 0.000 0.413 298 E N 0.380 120.324 120.200 -0.426 0.000 2.106 298 E HA -0.198 4.155 4.350 0.006 0.000 0.192 298 E C 2.020 178.359 176.600 -0.434 0.000 0.984 298 E CA 1.489 57.654 56.400 -0.392 0.000 0.806 298 E CB -0.275 29.223 29.700 -0.337 0.000 0.750 298 E HN 0.470 nan 8.360 nan 0.000 0.458 299 Y N -0.444 119.592 120.300 -0.439 0.000 2.128 299 Y HA -0.107 4.446 4.550 0.006 0.000 0.284 299 Y C 2.367 178.014 175.900 -0.422 0.000 1.154 299 Y CA 1.497 59.384 58.100 -0.356 0.000 1.149 299 Y CB -0.746 37.583 38.460 -0.218 0.000 0.976 299 Y HN 0.203 nan 8.280 nan 0.000 0.505 300 G N -0.313 108.058 108.800 -0.715 0.000 2.422 300 G HA2 -0.236 3.728 3.960 0.006 0.000 0.218 300 G HA3 -0.236 3.728 3.960 0.006 0.000 0.218 300 G C 1.600 176.337 174.900 -0.271 0.000 1.146 300 G CA 0.881 45.639 45.100 -0.569 0.000 0.769 300 G HN 0.318 nan 8.290 nan 0.000 0.547 301 K N -0.193 120.017 120.400 -0.317 0.000 2.148 301 K HA -0.009 4.315 4.320 0.006 0.000 0.204 301 K C 2.410 179.013 176.600 0.004 0.000 1.050 301 K CA 1.044 57.273 56.287 -0.097 0.000 0.942 301 K CB -0.011 32.372 32.500 -0.195 0.000 0.724 301 K HN 0.326 nan 8.250 nan 0.000 0.446 302 Q N -0.194 119.554 119.800 -0.086 0.000 2.282 302 Q HA 0.210 4.553 4.340 0.006 0.000 0.206 302 Q C -0.267 175.712 176.000 -0.034 0.000 0.878 302 Q CA -0.390 55.373 55.803 -0.067 0.000 0.944 302 Q CB 1.013 29.658 28.738 -0.154 0.000 1.100 302 Q HN 0.161 nan 8.270 nan 0.000 0.509 303 A N 1.177 124.000 122.820 0.005 0.000 2.548 303 A HA 0.176 4.500 4.320 0.006 0.000 0.247 303 A C 0.202 177.831 177.584 0.076 0.000 1.067 303 A CA -0.071 52.006 52.037 0.066 0.000 0.757 303 A CB 0.263 19.336 19.000 0.122 0.000 0.996 303 A HN 0.091 nan 8.150 nan 0.000 0.504 304 V N 5.144 125.111 119.914 0.088 0.000 2.427 304 V HA 0.186 4.309 4.120 0.006 0.000 0.268 304 V C 0.415 176.576 176.094 0.113 0.000 1.046 304 V CA 0.199 62.555 62.300 0.094 0.000 0.970 304 V CB 0.169 32.050 31.823 0.097 0.000 1.001 304 V HN 0.687 nan 8.190 nan 0.000 0.476 305 L N 4.301 125.589 121.223 0.107 0.000 2.334 305 L HA 0.484 4.827 4.340 0.006 0.000 0.272 305 L C 0.350 177.294 176.870 0.122 0.000 1.020 305 L CA -0.498 54.412 54.840 0.117 0.000 0.812 305 L CB 1.738 43.865 42.059 0.114 0.000 1.264 305 L HN 0.719 nan 8.230 nan 0.000 0.439 306 C N 1.259 120.642 119.300 0.139 0.000 2.648 306 C HA 0.137 4.600 4.460 0.006 0.000 0.415 306 C C 1.731 176.810 174.990 0.148 0.000 1.366 306 C CA -0.154 58.967 59.018 0.172 0.000 1.756 306 C CB -0.114 27.767 27.740 0.234 0.000 2.549 306 C HN 0.957 nan 8.230 nan 0.000 0.597 307 S N 3.783 119.571 115.700 0.146 0.000 2.371 307 S HA -0.124 4.350 4.470 0.006 0.000 0.221 307 S C 1.682 176.345 174.600 0.106 0.000 1.036 307 S CA 1.113 59.381 58.200 0.113 0.000 0.965 307 S CB -0.861 62.401 63.200 0.103 0.000 0.845 307 S HN 1.106 nan 8.310 nan 0.000 0.475 308 C N 1.768 121.146 119.300 0.129 0.000 2.576 308 C HA 0.479 4.943 4.460 0.006 0.000 0.267 308 C C 0.853 175.874 174.990 0.051 0.000 1.364 308 C CA -1.089 57.986 59.018 0.094 0.000 1.723 308 C CB -1.505 26.307 27.740 0.120 0.000 1.778 308 C HN 0.269 nan 8.230 nan 0.000 0.572 309 R N 0.352 120.883 120.500 0.051 0.000 2.750 309 R HA 0.662 5.005 4.340 0.006 0.000 0.281 309 R C -0.073 176.248 176.300 0.036 0.000 0.972 309 R CA -0.141 55.968 56.100 0.015 0.000 0.912 309 R CB 1.442 31.725 30.300 -0.028 0.000 1.187 309 R HN 0.292 nan 8.270 nan 0.000 0.464 310 K N 0.493 120.909 120.400 0.027 0.000 2.107 310 K HA 0.156 4.480 4.320 0.006 0.000 0.251 310 K C 0.260 176.883 176.600 0.038 0.000 1.012 310 K CA 0.018 56.326 56.287 0.034 0.000 0.920 310 K CB -0.034 32.484 32.500 0.029 0.000 1.033 310 K HN 0.821 nan 8.250 nan 0.000 0.478 311 D N -0.852 119.575 120.400 0.045 0.000 3.079 311 D HA -0.123 4.520 4.640 0.006 0.000 0.214 311 D C -0.053 176.284 176.300 0.060 0.000 1.145 311 D CA 1.032 55.062 54.000 0.049 0.000 0.958 311 D CB -1.036 39.790 40.800 0.043 0.000 1.117 311 D HN 0.580 nan 8.370 nan 0.000 0.416 312 M N 0.479 120.119 119.600 0.068 0.000 2.233 312 M HA 0.174 4.658 4.480 0.006 0.000 0.350 312 M C 0.808 177.161 176.300 0.087 0.000 1.176 312 M CA -0.308 55.043 55.300 0.085 0.000 1.150 312 M CB 0.922 33.582 32.600 0.100 0.000 1.530 312 M HN -0.283 nan 8.290 nan 0.000 0.459 313 V N 3.902 123.871 119.914 0.093 0.000 2.446 313 V HA 0.134 4.258 4.120 0.006 0.000 0.276 313 V C 0.413 176.573 176.094 0.111 0.000 1.030 313 V CA 0.051 62.406 62.300 0.092 0.000 1.033 313 V CB 0.120 31.994 31.823 0.084 0.000 0.993 313 V HN 0.695 nan 8.190 nan 0.000 0.477 314 K N 5.421 125.889 120.400 0.113 0.000 2.427 314 K HA 0.685 5.009 4.320 0.006 0.000 0.252 314 K C -1.410 175.281 176.600 0.152 0.000 0.931 314 K CA -0.727 55.640 56.287 0.134 0.000 0.793 314 K CB 1.809 34.382 32.500 0.120 0.000 1.211 314 K HN 0.578 nan 8.250 nan 0.000 0.426 315 I N 2.201 122.889 120.570 0.197 0.000 2.436 315 I HA 0.125 4.299 4.170 0.006 0.000 0.289 315 I C -0.029 176.249 176.117 0.269 0.000 1.010 315 I CA -0.825 60.623 61.300 0.246 0.000 1.098 315 I CB 2.030 40.225 38.000 0.324 0.000 1.266 315 I HN 0.542 nan 8.210 nan 0.000 0.434 316 S N 6.076 121.931 115.700 0.258 0.000 2.509 316 S HA 0.101 4.575 4.470 0.006 0.000 0.287 316 S C 1.190 176.010 174.600 0.366 0.000 1.248 316 S CA -0.324 58.044 58.200 0.280 0.000 1.089 316 S CB 0.338 63.673 63.200 0.226 0.000 0.900 316 S HN 0.473 nan 8.310 nan 0.000 0.496 317 M N 3.715 123.543 119.600 0.380 0.000 2.558 317 M HA 0.039 4.523 4.480 0.006 0.000 0.255 317 M C 1.320 177.762 176.300 0.236 0.000 1.113 317 M CA 0.527 56.012 55.300 0.308 0.000 1.097 317 M CB -1.496 31.152 32.600 0.079 0.000 1.426 317 M HN 0.625 nan 8.290 nan 0.000 0.488 318 D N 0.438 121.075 120.400 0.396 0.000 2.154 318 D HA -0.200 4.444 4.640 0.006 0.000 0.190 318 D C 2.041 178.478 176.300 0.227 0.000 1.003 318 D CA 1.636 55.904 54.000 0.446 0.000 0.849 318 D CB 0.106 41.173 40.800 0.446 0.000 0.942 318 D HN 0.131 nan 8.370 nan 0.000 0.446 319 V N -0.630 119.349 119.914 0.108 0.000 2.407 319 V HA -0.230 3.894 4.120 0.006 0.000 0.248 319 V C 1.661 177.686 176.094 -0.115 0.000 1.055 319 V CA 1.587 63.837 62.300 -0.083 0.000 1.049 319 V CB -0.430 31.263 31.823 -0.218 0.000 0.662 319 V HN 0.235 nan 8.190 nan 0.000 0.455 320 F N -0.588 119.436 119.950 0.122 0.000 2.163 320 F HA -0.076 4.454 4.527 0.006 0.000 0.297 320 F C 2.274 178.151 175.800 0.129 0.000 1.094 320 F CA 1.843 59.971 58.000 0.213 0.000 1.290 320 F CB -0.462 38.630 39.000 0.154 0.000 1.017 320 F HN 0.030 nan 8.300 nan 0.000 0.483 321 V N -0.150 119.824 119.914 0.100 0.000 2.379 321 V HA -0.222 3.902 4.120 0.006 0.000 0.245 321 V C 2.369 178.511 176.094 0.080 0.000 1.044 321 V CA 1.568 63.854 62.300 -0.024 0.000 1.036 321 V CB -0.634 30.957 31.823 -0.387 0.000 0.664 321 V HN 0.208 nan 8.190 nan 0.000 0.453 322 R N 0.082 120.589 120.500 0.012 0.000 2.083 322 R HA -0.211 4.133 4.340 0.006 0.000 0.237 322 R C 2.506 178.700 176.300 -0.176 0.000 1.137 322 R CA 2.059 58.026 56.100 -0.222 0.000 0.951 322 R CB -0.268 29.801 30.300 -0.384 0.000 0.851 322 R HN 0.439 nan 8.270 nan 0.000 0.434 323 K N -0.664 119.620 120.400 -0.194 0.000 2.062 323 K HA -0.081 4.243 4.320 0.006 0.000 0.205 323 K C 1.305 177.635 176.600 -0.450 0.000 1.051 323 K CA 1.303 57.346 56.287 -0.406 0.000 0.941 323 K CB 0.155 32.264 32.500 -0.653 0.000 0.719 323 K HN 0.084 nan 8.250 nan 0.000 0.440 324 F N -0.089 119.867 119.950 0.010 0.000 2.720 324 F HA 0.210 4.741 4.527 0.006 0.000 0.301 324 F C 0.317 176.118 175.800 0.001 0.000 1.103 324 F CA -0.225 57.789 58.000 0.023 0.000 1.291 324 F CB 0.822 39.863 39.000 0.068 0.000 1.086 324 F HN -0.119 nan 8.300 nan 0.000 0.592 325 Q N 0.879 120.760 119.800 0.134 0.000 2.903 325 Q HA 0.160 4.504 4.340 0.006 0.000 0.342 325 Q C -2.094 173.954 176.000 0.080 0.000 0.808 325 Q CA -1.350 54.500 55.803 0.078 0.000 1.004 325 Q CB 0.973 29.730 28.738 0.032 0.000 1.470 325 Q HN 0.021 nan 8.270 nan 0.000 0.387 326 P HA -0.227 nan 4.420 nan 0.000 0.220 326 P C 1.100 178.458 177.300 0.098 0.000 1.148 326 P CA 1.317 64.445 63.100 0.048 0.000 0.803 326 P CB 0.372 32.060 31.700 -0.020 0.000 0.782 327 E N 1.469 121.713 120.200 0.073 0.000 2.204 327 E HA -0.168 4.185 4.350 0.006 0.000 0.194 327 E C 1.617 178.274 176.600 0.095 0.000 0.989 327 E CA 0.999 57.442 56.400 0.072 0.000 0.824 327 E CB -0.693 29.034 29.700 0.044 0.000 0.756 327 E HN 0.314 nan 8.360 nan 0.000 0.477 328 R N -0.782 119.783 120.500 0.109 0.000 2.334 328 R HA 0.086 4.430 4.340 0.006 0.000 0.216 328 R C 1.740 178.160 176.300 0.199 0.000 0.905 328 R CA 0.164 56.335 56.100 0.118 0.000 1.064 328 R CB -0.291 30.051 30.300 0.070 0.000 1.046 328 R HN 0.125 nan 8.270 nan 0.000 0.508 329 Y N 2.227 122.598 120.300 0.118 0.000 2.070 329 Y HA -0.296 4.257 4.550 0.006 0.000 0.280 329 Y C 2.394 178.433 175.900 0.232 0.000 1.148 329 Y CA 1.752 59.972 58.100 0.201 0.000 1.125 329 Y CB -0.061 38.480 38.460 0.135 0.000 0.975 329 Y HN -0.279 nan 8.280 nan 0.000 0.492 330 K N 0.018 120.500 120.400 0.138 0.000 2.147 330 K HA -0.132 4.191 4.320 0.006 0.000 0.205 330 K C 2.025 178.605 176.600 -0.032 0.000 1.049 330 K CA 1.170 57.465 56.287 0.013 0.000 0.936 330 K CB -1.071 31.482 32.500 0.089 0.000 0.722 330 K HN 0.492 nan 8.250 nan 0.000 0.446 331 L N -0.771 120.471 121.223 0.032 0.000 2.027 331 L HA 0.010 4.353 4.340 0.006 0.000 0.206 331 L C 2.108 178.996 176.870 0.030 0.000 1.074 331 L CA 1.864 56.720 54.840 0.027 0.000 0.745 331 L CB -0.512 41.580 42.059 0.055 0.000 0.898 331 L HN 0.518 nan 8.230 nan 0.000 0.433 332 W N 0.710 121.935 121.300 -0.124 0.000 2.355 332 W HA -0.240 4.424 4.660 0.006 0.000 0.309 332 W C 2.521 178.927 176.519 -0.189 0.000 1.206 332 W CA 1.916 59.178 57.345 -0.138 0.000 1.284 332 W CB -0.217 29.172 29.460 -0.118 0.000 1.145 332 W HN -0.019 nan 8.180 nan 0.000 0.502 333 K N 0.651 120.793 120.400 -0.429 0.000 2.152 333 K HA -0.091 4.233 4.320 0.006 0.000 0.206 333 K C 2.005 178.353 176.600 -0.421 0.000 1.048 333 K CA 1.727 57.631 56.287 -0.639 0.000 0.933 333 K CB -0.819 31.316 32.500 -0.608 0.000 0.721 333 K HN 0.156 nan 8.250 nan 0.000 0.447 334 A N -0.922 121.738 122.820 -0.268 0.000 2.238 334 A HA 0.257 4.581 4.320 0.006 0.000 0.208 334 A C 1.329 178.804 177.584 -0.181 0.000 1.177 334 A CA 0.852 52.780 52.037 -0.181 0.000 0.804 334 A CB -0.524 18.412 19.000 -0.106 0.000 0.823 334 A HN 0.423 nan 8.150 nan 0.000 0.482 335 G N -1.590 107.062 108.800 -0.246 0.000 2.136 335 G HA2 -0.250 3.714 3.960 0.006 0.000 0.242 335 G HA3 -0.250 3.714 3.960 0.006 0.000 0.242 335 G C 0.598 175.433 174.900 -0.108 0.000 0.989 335 G CA 0.652 45.631 45.100 -0.202 0.000 0.682 335 G HN 0.568 nan 8.290 nan 0.000 0.522 336 K N -0.214 120.142 120.400 -0.074 0.000 2.440 336 K HA 0.272 4.596 4.320 0.006 0.000 0.206 336 K C 0.163 176.764 176.600 0.002 0.000 1.025 336 K CA 0.106 56.373 56.287 -0.032 0.000 1.135 336 K CB 0.705 33.187 32.500 -0.029 0.000 0.856 336 K HN 0.504 nan 8.250 nan 0.000 0.502 337 D N 1.712 122.134 120.400 0.037 0.000 2.393 337 D HA 0.150 4.794 4.640 0.006 0.000 0.232 337 D C -0.223 176.100 176.300 0.038 0.000 1.192 337 D CA -0.110 53.935 54.000 0.075 0.000 0.882 337 D CB 0.307 41.226 40.800 0.199 0.000 1.038 337 D HN -0.019 nan 8.370 nan 0.000 0.499 338 N N 2.128 120.831 118.700 0.005 0.000 2.279 338 N HA 0.016 4.760 4.740 0.006 0.000 0.226 338 N C -0.326 175.160 175.510 -0.039 0.000 1.126 338 N CA -0.044 52.995 53.050 -0.018 0.000 0.846 338 N CB 0.461 38.936 38.487 -0.020 0.000 1.050 338 N HN 0.303 nan 8.380 nan 0.000 0.502 339 T N 0.888 115.414 114.554 -0.046 0.000 2.905 339 T HA 0.041 4.395 4.350 0.006 0.000 0.299 339 T C 0.625 175.255 174.700 -0.116 0.000 1.024 339 T CA 0.237 62.288 62.100 -0.081 0.000 1.151 339 T CB 0.948 69.758 68.868 -0.097 0.000 0.987 339 T HN -0.170 nan 8.240 nan 0.000 0.535 340 V N 5.414 125.253 119.914 -0.125 0.000 2.439 340 V HA 0.334 4.458 4.120 0.006 0.000 0.282 340 V C 0.619 176.575 176.094 -0.231 0.000 1.039 340 V CA -0.821 61.383 62.300 -0.160 0.000 0.913 340 V CB 1.228 32.980 31.823 -0.119 0.000 0.983 340 V HN 0.749 nan 8.190 nan 0.000 0.460 341 I N 3.746 124.107 120.570 -0.348 0.000 2.471 341 I HA 0.164 4.338 4.170 0.006 0.000 0.286 341 I C 0.125 175.946 176.117 -0.493 0.000 1.079 341 I CA 0.061 61.054 61.300 -0.512 0.000 1.398 341 I CB 0.721 38.208 38.000 -0.855 0.000 1.403 341 I HN 0.591 nan 8.210 nan 0.000 0.530 342 D N 6.199 126.396 120.400 -0.338 0.000 2.396 342 D HA 0.098 4.741 4.640 0.006 0.000 0.225 342 D C 1.091 177.299 176.300 -0.153 0.000 1.121 342 D CA -0.169 53.702 54.000 -0.214 0.000 0.853 342 D CB 0.567 41.309 40.800 -0.096 0.000 1.043 342 D HN 0.392 nan 8.370 nan 0.000 0.500 343 H N 1.941 121.041 119.070 0.050 0.000 2.521 343 H HA -0.077 4.483 4.556 0.006 0.000 0.286 343 H C 1.684 177.101 175.328 0.148 0.000 1.034 343 H CA 1.555 57.694 56.048 0.152 0.000 1.278 343 H CB -0.024 29.819 29.762 0.134 0.000 1.386 343 H HN 0.498 nan 8.280 nan 0.000 0.567 344 T N -1.392 113.264 114.554 0.171 0.000 3.043 344 T HA 0.064 4.417 4.350 0.006 0.000 0.263 344 T C 1.138 175.999 174.700 0.268 0.000 1.094 344 T CA -0.071 62.103 62.100 0.124 0.000 1.127 344 T CB -0.211 68.684 68.868 0.045 0.000 0.905 344 T HN 0.032 nan 8.240 nan 0.000 0.490 345 L N 3.559 124.899 121.223 0.196 0.000 2.410 345 L HA 0.326 4.670 4.340 0.006 0.000 0.273 345 L C -1.915 174.995 176.870 0.068 0.000 1.152 345 L CA -2.091 52.825 54.840 0.128 0.000 0.855 345 L CB 0.416 42.500 42.059 0.041 0.000 1.129 345 L HN 0.127 nan 8.230 nan 0.000 0.463 346 P HA 0.036 nan 4.420 nan 0.000 0.274 346 P C -0.195 177.017 177.300 -0.146 0.000 1.256 346 P CA -0.436 62.488 63.100 -0.294 0.000 0.795 346 P CB 0.668 32.301 31.700 -0.112 0.000 1.038 347 T N 1.337 115.810 114.554 -0.134 0.000 2.926 347 T HA 0.112 4.466 4.350 0.006 0.000 0.307 347 T C -1.376 173.313 174.700 -0.019 0.000 1.059 347 T CA -1.297 60.785 62.100 -0.031 0.000 1.122 347 T CB -0.395 68.480 68.868 0.011 0.000 0.972 347 T HN 0.259 nan 8.240 nan 0.000 0.545 348 P HA -0.093 nan 4.420 nan 0.000 0.217 348 P C 0.971 178.269 177.300 -0.004 0.000 1.148 348 P CA 1.149 64.247 63.100 -0.004 0.000 0.834 348 P CB 0.098 31.799 31.700 0.002 0.000 0.783 349 E N -0.482 119.716 120.200 -0.004 0.000 2.333 349 E HA -0.099 4.255 4.350 0.006 0.000 0.198 349 E C 1.978 178.590 176.600 0.018 0.000 1.007 349 E CA 1.137 57.533 56.400 -0.006 0.000 0.845 349 E CB -0.821 28.874 29.700 -0.008 0.000 0.766 349 E HN 0.235 nan 8.360 nan 0.000 0.507 350 A N 0.830 123.684 122.820 0.057 0.000 2.119 350 A HA 0.107 4.431 4.320 0.006 0.000 0.217 350 A C 2.285 179.925 177.584 0.093 0.000 1.153 350 A CA 1.010 53.147 52.037 0.167 0.000 0.692 350 A CB -0.458 18.603 19.000 0.102 0.000 0.799 350 A HN 0.286 nan 8.150 nan 0.000 0.458 351 A N 0.286 123.106 122.820 -0.000 0.000 1.927 351 A HA -0.285 4.039 4.320 0.006 0.000 0.220 351 A C 1.931 179.462 177.584 -0.088 0.000 1.185 351 A CA 1.961 53.982 52.037 -0.027 0.000 0.639 351 A CB -0.635 18.344 19.000 -0.034 0.000 0.820 351 A HN 0.682 nan 8.150 nan 0.000 0.451 352 E N -1.231 118.835 120.200 -0.223 0.000 2.169 352 E HA -0.248 4.106 4.350 0.006 0.000 0.202 352 E C 1.130 177.459 176.600 -0.451 0.000 1.016 352 E CA 1.836 57.973 56.400 -0.438 0.000 0.817 352 E CB -0.207 29.034 29.700 -0.766 0.000 0.736 352 E HN 0.711 nan 8.360 nan 0.000 0.462 353 F N -0.374 119.596 119.950 0.034 0.000 2.727 353 F HA 0.294 4.825 4.527 0.006 0.000 0.302 353 F C 0.688 176.511 175.800 0.039 0.000 1.097 353 F CA -0.031 58.006 58.000 0.062 0.000 1.330 353 F CB 0.301 39.369 39.000 0.114 0.000 1.084 353 F HN -0.102 nan 8.300 nan 0.000 0.578 354 L N 0.000 121.304 121.223 0.135 0.000 2.949 354 L HA 0.000 4.344 4.340 0.006 0.000 0.249 354 L CA 0.000 54.892 54.840 0.087 0.000 0.813 354 L CB 0.000 42.100 42.059 0.068 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502