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 1zgq_1_E DATA FIRST_RESID 6 DATA SEQUENCE NVIKEFMRFK VRMEGTVNGH EFEIEGEGEG RPYEGHNTVK LKVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYVKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GCFIYKVKFI GVNFPSDGPV MQKKTMGWEA STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKDGGHYLV EFKSIYMAKK PVQLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTIVEQYE RTEGRHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.536 175.510 0.044 0.000 1.280 6 N CA 0.000 53.078 53.050 0.047 0.000 0.885 6 N CB 0.000 38.516 38.487 0.048 0.000 1.341 7 V N -0.751 119.195 119.914 0.053 0.000 2.951 7 V HA 0.301 4.421 4.120 0.001 0.000 0.255 7 V C 0.719 176.795 176.094 -0.031 0.000 1.088 7 V CA 0.957 63.270 62.300 0.021 0.000 1.109 7 V CB -0.305 31.550 31.823 0.053 0.000 0.724 7 V HN 0.552 nan 8.190 nan 0.000 0.471 8 I N 2.500 123.087 120.570 0.028 0.000 2.291 8 I HA 0.358 4.528 4.170 0.001 0.000 0.290 8 I C 0.285 176.495 176.117 0.154 0.000 1.050 8 I CA -0.380 60.923 61.300 0.005 0.000 1.245 8 I CB 0.793 38.800 38.000 0.011 0.000 1.405 8 I HN 0.091 nan 8.210 nan 0.000 0.478 9 K N 4.947 125.388 120.400 0.069 0.000 2.117 9 K HA 0.229 4.550 4.320 0.001 0.000 0.240 9 K C 0.883 177.639 176.600 0.259 0.000 1.031 9 K CA -0.404 55.964 56.287 0.134 0.000 0.909 9 K CB 0.816 33.358 32.500 0.070 0.000 1.097 9 K HN 0.468 nan 8.250 nan 0.000 0.492 10 E N -0.071 120.272 120.200 0.239 0.000 2.153 10 E HA -0.137 4.213 4.350 0.001 0.000 0.194 10 E C -0.132 176.666 176.600 0.329 0.000 0.988 10 E CA 1.113 57.691 56.400 0.296 0.000 0.811 10 E CB 0.015 29.828 29.700 0.188 0.000 0.746 10 E HN 0.279 nan 8.360 nan 0.000 0.466 11 F N 0.600 120.628 119.950 0.129 0.000 2.493 11 F HA 0.401 4.929 4.527 0.001 0.000 0.329 11 F C -1.002 174.860 175.800 0.105 0.000 1.126 11 F CA -0.907 57.172 58.000 0.132 0.000 0.937 11 F CB 1.077 40.138 39.000 0.102 0.000 1.146 11 F HN -0.293 nan 8.300 nan 0.000 0.442 12 M N 6.206 125.515 119.600 -0.485 0.000 2.386 12 M HA 0.461 4.941 4.480 0.001 0.000 0.293 12 M C -0.724 175.380 176.300 -0.327 0.000 1.120 12 M CA -0.480 54.607 55.300 -0.355 0.000 0.909 12 M CB 2.763 35.249 32.600 -0.190 0.000 1.661 12 M HN 0.626 nan 8.290 nan 0.000 0.452 13 R N 1.664 122.014 120.500 -0.250 0.000 2.720 13 R HA 0.858 5.199 4.340 0.001 0.000 0.272 13 R C -1.096 175.281 176.300 0.130 0.000 0.991 13 R CA -0.467 55.566 56.100 -0.112 0.000 1.010 13 R CB 1.964 32.193 30.300 -0.118 0.000 1.141 13 R HN 0.633 nan 8.270 nan 0.000 0.494 14 F N -1.547 118.403 119.950 0.000 0.000 2.626 14 F HA 0.608 5.135 4.527 0.001 0.000 0.311 14 F C -1.232 174.539 175.800 -0.048 0.000 1.088 14 F CA -1.229 56.743 58.000 -0.046 0.000 0.949 14 F CB 1.536 40.462 39.000 -0.124 0.000 1.322 14 F HN 0.114 nan 8.300 nan 0.000 0.461 15 K N 2.235 122.760 120.400 0.209 0.000 2.345 15 K HA 0.710 5.030 4.320 0.001 0.000 0.255 15 K C -1.783 174.989 176.600 0.286 0.000 0.934 15 K CA -1.142 55.246 56.287 0.167 0.000 0.801 15 K CB 2.752 35.308 32.500 0.094 0.000 1.137 15 K HN 0.661 nan 8.250 nan 0.000 0.424 16 V N 3.177 123.302 119.914 0.351 0.000 2.735 16 V HA 0.591 4.712 4.120 0.001 0.000 0.310 16 V C -1.437 174.854 176.094 0.329 0.000 1.061 16 V CA -0.732 61.839 62.300 0.451 0.000 0.913 16 V CB 1.910 34.166 31.823 0.723 0.000 1.005 16 V HN 0.807 nan 8.190 nan 0.000 0.428 17 R N 5.935 126.624 120.500 0.316 0.000 2.574 17 R HA 0.673 5.013 4.340 0.001 0.000 0.288 17 R C -1.492 174.963 176.300 0.259 0.000 1.004 17 R CA -0.661 55.588 56.100 0.248 0.000 0.895 17 R CB 1.955 32.352 30.300 0.162 0.000 1.191 17 R HN 0.847 nan 8.270 nan 0.000 0.444 18 M N 3.454 123.220 119.600 0.277 0.000 2.326 18 M HA 0.386 4.867 4.480 0.001 0.000 0.306 18 M C -1.471 174.883 176.300 0.089 0.000 1.054 18 M CA -0.419 55.012 55.300 0.217 0.000 0.922 18 M CB 2.140 34.961 32.600 0.367 0.000 1.632 18 M HN 0.626 nan 8.290 nan 0.000 0.436 19 E N 3.388 123.575 120.200 -0.022 0.000 2.141 19 E HA 0.562 4.912 4.350 0.001 0.000 0.259 19 E C -0.619 175.823 176.600 -0.264 0.000 0.883 19 E CA -0.512 55.810 56.400 -0.131 0.000 0.744 19 E CB 2.041 31.696 29.700 -0.075 0.000 1.150 19 E HN 0.891 nan 8.360 nan 0.000 0.420 20 G N 1.234 109.627 108.800 -0.679 0.000 2.730 20 G HA2 0.664 4.624 3.960 0.001 0.000 0.289 20 G HA3 0.664 4.624 3.960 0.001 0.000 0.289 20 G C -0.864 173.553 174.900 -0.804 0.000 1.341 20 G CA -0.456 44.175 45.100 -0.781 0.000 0.932 20 G HN 0.250 nan 8.290 nan 0.000 0.481 21 T N -0.175 114.274 114.554 -0.175 0.000 3.109 21 T HA 0.499 4.849 4.350 0.001 0.000 0.311 21 T C -1.087 173.779 174.700 0.277 0.000 1.011 21 T CA -0.315 61.843 62.100 0.096 0.000 1.026 21 T CB 1.684 70.571 68.868 0.032 0.000 1.047 21 T HN 0.469 nan 8.240 nan 0.000 0.448 22 V N 3.857 123.942 119.914 0.286 0.000 2.443 22 V HA 0.459 4.579 4.120 0.001 0.000 0.293 22 V C 0.688 176.815 176.094 0.055 0.000 1.021 22 V CA -0.846 61.469 62.300 0.025 0.000 0.848 22 V CB 1.174 32.544 31.823 -0.755 0.000 0.998 22 V HN 1.112 nan 8.190 nan 0.000 0.424 23 N N 3.864 122.638 118.700 0.123 0.000 2.721 23 N HA -0.257 4.484 4.740 0.001 0.000 0.249 23 N C 1.156 176.742 175.510 0.126 0.000 1.072 23 N CA 0.705 53.829 53.050 0.124 0.000 0.710 23 N CB -0.569 37.990 38.487 0.120 0.000 0.993 23 N HN 1.386 nan 8.380 nan 0.000 0.547 24 G N -0.520 108.356 108.800 0.125 0.000 2.217 24 G HA2 -0.335 3.626 3.960 0.001 0.000 0.246 24 G HA3 -0.335 3.626 3.960 0.001 0.000 0.246 24 G C -0.100 174.897 174.900 0.162 0.000 0.990 24 G CA 0.639 45.809 45.100 0.117 0.000 0.627 24 G HN 0.746 nan 8.290 nan 0.000 0.522 25 H N 2.030 121.187 119.070 0.145 0.000 2.723 25 H HA 0.580 5.136 4.556 0.001 0.000 0.294 25 H C 0.354 175.870 175.328 0.313 0.000 1.079 25 H CA -0.091 56.089 56.048 0.220 0.000 1.411 25 H CB 0.426 30.352 29.762 0.273 0.000 1.439 25 H HN 0.451 nan 8.280 nan 0.000 0.474 26 E N 5.296 125.476 120.200 -0.032 0.000 2.301 26 E HA 0.298 4.648 4.350 0.001 0.000 0.275 26 E C -0.897 175.807 176.600 0.173 0.000 1.030 26 E CA -0.547 55.869 56.400 0.027 0.000 0.852 26 E CB 1.342 31.009 29.700 -0.055 0.000 1.060 26 E HN 0.510 nan 8.360 nan 0.000 0.401 27 F N -1.175 118.837 119.950 0.103 0.000 2.668 27 F HA 0.572 5.099 4.527 0.001 0.000 0.309 27 F C -1.014 174.868 175.800 0.136 0.000 1.117 27 F CA -1.104 56.989 58.000 0.154 0.000 0.951 27 F CB 1.506 40.677 39.000 0.286 0.000 1.323 27 F HN 0.198 nan 8.300 nan 0.000 0.451 28 E N 2.236 122.605 120.200 0.282 0.000 2.256 28 E HA 0.656 5.006 4.350 0.001 0.000 0.268 28 E C -1.467 175.314 176.600 0.301 0.000 0.877 28 E CA -0.686 55.827 56.400 0.190 0.000 0.757 28 E CB 3.116 32.884 29.700 0.113 0.000 1.183 28 E HN 0.607 nan 8.360 nan 0.000 0.418 29 I N 2.024 122.785 120.570 0.318 0.000 2.608 29 I HA 0.356 4.526 4.170 0.001 0.000 0.295 29 I C -0.352 175.909 176.117 0.239 0.000 1.049 29 I CA -0.553 60.942 61.300 0.325 0.000 1.063 29 I CB 2.025 40.308 38.000 0.472 0.000 1.248 29 I HN 0.388 nan 8.210 nan 0.000 0.424 30 E N 2.849 123.147 120.200 0.163 0.000 2.288 30 E HA 0.795 5.146 4.350 0.001 0.000 0.268 30 E C -0.697 175.944 176.600 0.069 0.000 0.885 30 E CA -0.836 55.639 56.400 0.125 0.000 0.767 30 E CB 2.935 32.694 29.700 0.099 0.000 1.220 30 E HN 0.798 nan 8.360 nan 0.000 0.427 31 G N 1.125 109.967 108.800 0.071 0.000 2.576 31 G HA2 0.449 4.410 3.960 0.001 0.000 0.290 31 G HA3 0.449 4.410 3.960 0.001 0.000 0.290 31 G C -1.746 173.165 174.900 0.019 0.000 1.442 31 G CA -0.802 44.308 45.100 0.017 0.000 0.792 31 G HN 0.513 nan 8.290 nan 0.000 0.491 32 E N -0.610 119.546 120.200 -0.072 0.000 2.272 32 E HA 0.732 5.082 4.350 0.001 0.000 0.269 32 E C -0.141 176.218 176.600 -0.401 0.000 0.877 32 E CA -1.149 55.146 56.400 -0.175 0.000 0.755 32 E CB 2.538 32.172 29.700 -0.109 0.000 1.192 32 E HN 0.898 nan 8.360 nan 0.000 0.422 33 G N 1.424 109.693 108.800 -0.884 0.000 2.818 33 G HA2 0.675 4.635 3.960 0.001 0.000 0.286 33 G HA3 0.675 4.635 3.960 0.001 0.000 0.286 33 G C -1.295 173.070 174.900 -0.892 0.000 1.364 33 G CA -0.777 43.560 45.100 -1.272 0.000 0.938 33 G HN 0.754 nan 8.290 nan 0.000 0.490 34 E N -1.942 117.939 120.200 -0.532 0.000 2.429 34 E HA 0.697 5.047 4.350 0.001 0.000 0.280 34 E C -0.407 176.137 176.600 -0.095 0.000 1.068 34 E CA -0.807 55.456 56.400 -0.229 0.000 0.837 34 E CB 1.651 31.301 29.700 -0.084 0.000 1.357 34 E HN 1.691 nan 8.360 nan 0.000 0.455 35 G N 0.215 108.987 108.800 -0.046 0.000 2.324 35 G HA2 0.289 4.250 3.960 0.001 0.000 0.293 35 G HA3 0.289 4.250 3.960 0.001 0.000 0.293 35 G C -1.647 173.422 174.900 0.282 0.000 1.297 35 G CA -1.091 44.095 45.100 0.144 0.000 0.853 35 G HN 0.343 nan 8.290 nan 0.000 0.535 36 R N 0.903 121.521 120.500 0.197 0.000 2.310 36 R HA 0.320 4.661 4.340 0.001 0.000 0.316 36 R C -2.102 174.254 176.300 0.095 0.000 1.004 36 R CA -1.553 54.626 56.100 0.131 0.000 0.900 36 R CB 2.314 32.614 30.300 -0.000 0.000 1.152 36 R HN 0.183 nan 8.270 nan 0.000 0.513 37 P HA -0.163 nan 4.420 nan 0.000 0.216 37 P C 0.377 177.473 177.300 -0.341 0.000 1.150 37 P CA 1.473 64.380 63.100 -0.321 0.000 0.843 37 P CB 0.106 31.420 31.700 -0.643 0.000 0.787 38 Y N -1.190 119.111 120.300 0.002 0.000 2.466 38 Y HA 0.108 4.658 4.550 0.001 0.000 0.272 38 Y C 1.879 177.798 175.900 0.031 0.000 1.169 38 Y CA 0.429 58.541 58.100 0.020 0.000 1.285 38 Y CB -0.336 38.139 38.460 0.025 0.000 1.078 38 Y HN 0.064 nan 8.280 nan 0.000 0.523 39 E N -1.006 119.256 120.200 0.103 0.000 2.465 39 E HA 0.208 4.559 4.350 0.001 0.000 0.209 39 E C 1.300 177.946 176.600 0.076 0.000 0.951 39 E CA 0.428 56.879 56.400 0.086 0.000 0.997 39 E CB 0.655 30.395 29.700 0.068 0.000 1.025 39 E HN 0.368 nan 8.360 nan 0.000 0.500 40 G N 2.441 111.244 108.800 0.004 0.000 2.149 40 G HA2 -0.231 3.730 3.960 0.001 0.000 0.235 40 G HA3 -0.231 3.730 3.960 0.001 0.000 0.235 40 G C -0.374 174.583 174.900 0.095 0.000 1.018 40 G CA 0.607 45.738 45.100 0.051 0.000 0.728 40 G HN 0.510 nan 8.290 nan 0.000 0.508 41 H N -1.845 117.286 119.070 0.102 0.000 2.974 41 H HA 0.721 5.278 4.556 0.001 0.000 0.366 41 H C -0.570 174.761 175.328 0.005 0.000 1.155 41 H CA -0.718 55.331 56.048 0.000 0.000 1.186 41 H CB 0.893 30.721 29.762 0.110 0.000 1.799 41 H HN 0.524 nan 8.280 nan 0.000 0.541 42 N N 0.307 118.974 118.700 -0.054 0.000 2.494 42 N HA 0.612 5.352 4.740 0.001 0.000 0.270 42 N C -1.520 173.992 175.510 0.004 0.000 1.285 42 N CA -0.909 52.085 53.050 -0.094 0.000 0.812 42 N CB 2.821 41.011 38.487 -0.495 0.000 1.557 42 N HN 0.847 nan 8.380 nan 0.000 0.487 43 T N -1.906 112.696 114.554 0.079 0.000 2.907 43 T HA 0.727 5.078 4.350 0.001 0.000 0.292 43 T C -1.122 173.590 174.700 0.020 0.000 1.043 43 T CA -0.832 61.346 62.100 0.132 0.000 1.003 43 T CB 1.691 70.668 68.868 0.182 0.000 1.084 43 T HN 0.571 nan 8.240 nan 0.000 0.483 44 V N 1.139 121.092 119.914 0.066 0.000 2.851 44 V HA 0.670 4.791 4.120 0.001 0.000 0.307 44 V C -1.952 174.149 176.094 0.011 0.000 1.129 44 V CA -0.937 61.357 62.300 -0.009 0.000 0.932 44 V CB 2.280 34.220 31.823 0.194 0.000 1.024 44 V HN 0.988 nan 8.190 nan 0.000 0.426 45 K N 6.994 127.360 120.400 -0.057 0.000 2.339 45 K HA 0.711 5.032 4.320 0.001 0.000 0.264 45 K C -1.169 175.389 176.600 -0.070 0.000 0.986 45 K CA -0.376 55.880 56.287 -0.051 0.000 0.866 45 K CB 1.385 33.851 32.500 -0.056 0.000 1.103 45 K HN 0.362 nan 8.250 nan 0.000 0.441 46 L N 2.391 123.562 121.223 -0.086 0.000 2.331 46 L HA 0.557 4.897 4.340 0.001 0.000 0.275 46 L C -0.260 176.562 176.870 -0.080 0.000 1.022 46 L CA -0.625 54.155 54.840 -0.100 0.000 0.812 46 L CB 1.275 43.266 42.059 -0.114 0.000 1.257 46 L HN 0.594 nan 8.230 nan 0.000 0.435 47 K N 1.076 121.467 120.400 -0.015 0.000 2.482 47 K HA 0.500 4.820 4.320 0.001 0.000 0.251 47 K C -1.209 175.444 176.600 0.088 0.000 0.936 47 K CA -0.677 55.614 56.287 0.007 0.000 0.791 47 K CB 2.809 35.312 32.500 0.005 0.000 1.213 47 K HN 0.212 nan 8.250 nan 0.000 0.428 48 V N 3.270 123.248 119.914 0.107 0.000 2.405 48 V HA 0.004 4.124 4.120 0.001 0.000 0.264 48 V C 1.385 177.561 176.094 0.137 0.000 1.048 48 V CA 0.094 62.503 62.300 0.182 0.000 0.966 48 V CB 0.510 32.447 31.823 0.190 0.000 1.015 48 V HN 1.009 nan 8.190 nan 0.000 0.477 49 T N 1.440 116.084 114.554 0.149 0.000 3.054 49 T HA 0.138 4.489 4.350 0.001 0.000 0.259 49 T C 0.556 175.324 174.700 0.114 0.000 1.092 49 T CA 0.322 62.489 62.100 0.112 0.000 1.121 49 T CB 0.372 69.299 68.868 0.099 0.000 0.912 49 T HN 0.494 nan 8.240 nan 0.000 0.489 50 K N -0.516 119.976 120.400 0.153 0.000 2.542 50 K HA 0.478 4.798 4.320 0.001 0.000 0.259 50 K C 0.078 176.804 176.600 0.210 0.000 0.932 50 K CA -0.125 56.247 56.287 0.143 0.000 0.820 50 K CB 1.450 34.015 32.500 0.108 0.000 1.345 50 K HN 0.198 nan 8.250 nan 0.000 0.432 51 G N 1.229 110.139 108.800 0.183 0.000 2.136 51 G HA2 -0.195 3.765 3.960 0.001 0.000 0.242 51 G HA3 -0.195 3.765 3.960 0.001 0.000 0.242 51 G C 0.152 175.249 174.900 0.328 0.000 0.989 51 G CA -0.017 45.239 45.100 0.259 0.000 0.682 51 G HN 0.828 nan 8.290 nan 0.000 0.522 52 G N 0.407 109.327 108.800 0.200 0.000 2.377 52 G HA2 0.731 4.691 3.960 0.001 0.000 0.299 52 G HA3 0.731 4.691 3.960 0.001 0.000 0.299 52 G C -1.064 173.894 174.900 0.096 0.000 1.150 52 G CA -0.483 44.696 45.100 0.131 0.000 0.847 52 G HN 0.344 nan 8.290 nan 0.000 0.501 53 P HA 0.298 nan 4.420 nan 0.000 0.277 53 P C -0.374 176.876 177.300 -0.084 0.000 1.240 53 P CA -0.504 62.592 63.100 -0.008 0.000 0.798 53 P CB 1.460 33.148 31.700 -0.021 0.000 0.979 54 L N 3.531 124.619 121.223 -0.225 0.000 2.319 54 L HA 0.203 4.543 4.340 0.001 0.000 0.280 54 L C -1.198 175.338 176.870 -0.557 0.000 1.099 54 L CA -1.494 53.014 54.840 -0.553 0.000 0.828 54 L CB 0.694 42.143 42.059 -1.017 0.000 1.150 54 L HN 0.304 nan 8.230 nan 0.000 0.442 55 P HA 0.054 nan 4.420 nan 0.000 0.255 55 P C -0.710 176.510 177.300 -0.133 0.000 1.427 55 P CA 0.248 63.193 63.100 -0.258 0.000 0.863 55 P CB -0.253 31.315 31.700 -0.220 0.000 1.444 56 F N -2.468 117.319 119.950 -0.272 0.000 2.664 56 F HA 0.799 5.327 4.527 0.001 0.000 0.317 56 F C -0.693 174.933 175.800 -0.290 0.000 1.108 56 F CA -2.206 55.618 58.000 -0.293 0.000 0.957 56 F CB 0.445 39.234 39.000 -0.351 0.000 1.365 56 F HN -0.209 nan 8.300 nan 0.000 0.475 57 A N 2.387 125.131 122.820 -0.127 0.000 2.524 57 A HA 0.051 4.371 4.320 0.001 0.000 0.250 57 A C 0.690 178.175 177.584 -0.165 0.000 1.078 57 A CA -0.235 51.678 52.037 -0.206 0.000 0.761 57 A CB -0.283 18.628 19.000 -0.149 0.000 1.012 57 A HN 1.070 nan 8.150 nan 0.000 0.500 58 W N 2.728 123.757 121.300 -0.452 0.000 2.363 58 W HA -0.162 4.499 4.660 0.001 0.000 0.296 58 W C 0.465 176.981 176.519 -0.005 0.000 1.212 58 W CA 1.956 59.128 57.345 -0.288 0.000 1.260 58 W CB -0.140 29.084 29.460 -0.394 0.000 1.131 58 W HN 0.853 nan 8.180 nan 0.000 0.530 59 D N 1.313 121.718 120.400 0.008 0.000 2.220 59 D HA -0.265 4.376 4.640 0.001 0.000 0.198 59 D C 1.964 178.460 176.300 0.327 0.000 1.001 59 D CA 2.368 56.427 54.000 0.098 0.000 0.875 59 D CB -0.691 40.002 40.800 -0.178 0.000 0.921 59 D HN 0.516 nan 8.370 nan 0.000 0.454 60 I N -2.432 118.291 120.570 0.254 0.000 2.830 60 I HA -0.093 4.078 4.170 0.001 0.000 0.263 60 I C 1.848 178.171 176.117 0.343 0.000 1.230 60 I CA 0.820 62.431 61.300 0.518 0.000 1.480 60 I CB -0.199 38.084 38.000 0.472 0.000 1.095 60 I HN -0.095 nan 8.210 nan 0.000 0.455 61 L N 1.022 122.196 121.223 -0.081 0.000 2.408 61 L HA 0.052 4.393 4.340 0.001 0.000 0.215 61 L C 2.842 179.545 176.870 -0.279 0.000 1.081 61 L CA 0.818 55.418 54.840 -0.399 0.000 0.840 61 L CB -0.431 41.185 42.059 -0.737 0.000 1.002 61 L HN 0.363 nan 8.230 nan 0.000 0.468 62 S N 0.865 116.547 115.700 -0.029 0.000 2.387 62 S HA -0.099 4.371 4.470 0.001 0.000 0.230 62 S C -0.867 173.896 174.600 0.270 0.000 1.035 62 S CA 0.970 59.370 58.200 0.334 0.000 1.014 62 S CB -1.730 61.792 63.200 0.537 0.000 0.836 62 S HN 0.246 nan 8.310 nan 0.000 0.466 63 P HA 0.238 nan 4.420 nan 0.000 0.256 63 P C 0.405 177.714 177.300 0.015 0.000 1.384 63 P CA 0.211 63.334 63.100 0.038 0.000 0.879 63 P CB 0.259 31.939 31.700 -0.034 0.000 1.403 64 Q N -1.574 118.177 119.800 -0.081 0.000 2.281 64 Q HA 0.237 4.578 4.340 0.001 0.000 0.215 64 Q C 0.415 176.363 176.000 -0.087 0.000 0.867 64 Q CA 0.213 56.007 55.803 -0.014 0.000 0.940 64 Q CB 0.110 28.789 28.738 -0.098 0.000 1.111 64 Q HN 0.322 nan 8.270 nan 0.000 0.513 70 K N 0.855 121.212 120.400 -0.072 0.000 2.555 70 K HA 0.171 4.491 4.320 0.001 0.000 0.193 70 K C 1.520 178.037 176.600 -0.139 0.000 1.032 70 K CA 0.466 56.675 56.287 -0.130 0.000 1.004 70 K CB -0.215 32.102 32.500 -0.306 0.000 0.804 70 K HN 0.523 nan 8.250 nan 0.000 0.496 71 V N 0.116 119.975 119.914 -0.092 0.000 3.041 71 V HA -0.136 3.984 4.120 0.001 0.000 0.260 71 V C 0.881 176.759 176.094 -0.360 0.000 1.105 71 V CA 1.002 63.142 62.300 -0.267 0.000 1.125 71 V CB -0.390 31.182 31.823 -0.418 0.000 0.730 71 V HN 0.215 nan 8.190 nan 0.000 0.479 72 Y N -0.503 119.687 120.300 -0.182 0.000 2.490 72 Y HA 0.263 4.813 4.550 0.000 0.000 0.281 72 Y C 1.050 176.880 175.900 -0.117 0.000 1.174 72 Y CA -0.093 57.923 58.100 -0.140 0.000 1.295 72 Y CB 0.016 38.428 38.460 -0.080 0.000 1.062 72 Y HN 0.024 nan 8.280 nan 0.000 0.522 73 V N 2.083 122.003 119.914 0.009 0.000 2.521 73 V HA -0.045 4.075 4.120 0.001 0.000 0.286 73 V C 0.436 176.550 176.094 0.033 0.000 1.034 73 V CA -0.828 61.466 62.300 -0.010 0.000 1.045 73 V CB 0.790 32.585 31.823 -0.047 0.000 0.974 73 V HN 0.123 nan 8.190 nan 0.000 0.480 74 K N 4.197 124.588 120.400 -0.016 0.000 2.383 74 K HA 0.203 4.523 4.320 0.001 0.000 0.286 74 K C -0.695 175.874 176.600 -0.050 0.000 1.051 74 K CA -0.238 56.062 56.287 0.022 0.000 0.974 74 K CB 0.131 32.655 32.500 0.040 0.000 0.968 74 K HN 0.771 nan 8.250 nan 0.000 0.475 75 H N 3.798 122.857 119.070 -0.018 0.000 2.495 75 H HA 0.327 4.884 4.556 0.001 0.000 0.348 75 H C -2.185 173.125 175.328 -0.030 0.000 1.113 75 H CA -1.579 54.441 56.048 -0.047 0.000 1.195 75 H CB 1.464 31.167 29.762 -0.098 0.000 1.521 75 H HN 0.565 nan 8.280 nan 0.000 0.509 76 P HA 0.081 nan 4.420 nan 0.000 0.272 76 P C 0.255 177.576 177.300 0.035 0.000 1.230 76 P CA -0.183 62.932 63.100 0.025 0.000 0.788 76 P CB 0.874 32.560 31.700 -0.023 0.000 0.949 77 A N 2.135 124.981 122.820 0.044 0.000 2.024 77 A HA -0.194 4.126 4.320 0.001 0.000 0.220 77 A C 1.501 179.100 177.584 0.025 0.000 1.164 77 A CA 2.002 54.061 52.037 0.038 0.000 0.643 77 A CB -1.037 17.987 19.000 0.039 0.000 0.806 77 A HN 0.699 nan 8.150 nan 0.000 0.451 78 D N -0.862 119.558 120.400 0.035 0.000 2.340 78 D HA 0.087 4.727 4.640 0.001 0.000 0.220 78 D C 0.318 176.622 176.300 0.006 0.000 1.039 78 D CA 0.058 54.088 54.000 0.051 0.000 0.866 78 D CB -0.216 40.660 40.800 0.127 0.000 0.913 78 D HN 0.453 nan 8.370 nan 0.000 0.523 79 I N 1.554 122.079 120.570 -0.076 0.000 2.359 79 I HA 0.236 4.407 4.170 0.001 0.000 0.284 79 I C -2.439 173.567 176.117 -0.185 0.000 1.018 79 I CA -2.300 58.883 61.300 -0.195 0.000 1.173 79 I CB 1.720 39.493 38.000 -0.378 0.000 1.326 79 I HN -0.429 nan 8.210 nan 0.000 0.462 80 P HA -0.092 nan 4.420 nan 0.000 0.260 80 P C -0.425 176.697 177.300 -0.297 0.000 1.185 80 P CA 0.167 63.168 63.100 -0.165 0.000 0.763 80 P CB 0.349 31.988 31.700 -0.102 0.000 0.776 81 D N 3.050 123.250 120.400 -0.333 0.000 2.558 81 D HA -0.015 4.626 4.640 0.001 0.000 0.221 81 D C 0.979 177.088 176.300 -0.318 0.000 1.143 81 D CA -0.331 53.324 54.000 -0.576 0.000 1.010 81 D CB -0.340 40.169 40.800 -0.486 0.000 1.068 81 D HN 0.321 nan 8.370 nan 0.000 0.511 82 Y N 3.408 123.472 120.300 -0.393 0.000 2.069 82 Y HA -0.318 4.232 4.550 0.001 0.000 0.278 82 Y C 1.803 177.517 175.900 -0.310 0.000 1.175 82 Y CA 1.998 59.927 58.100 -0.285 0.000 1.134 82 Y CB 0.194 38.503 38.460 -0.252 0.000 0.965 82 Y HN 0.197 nan 8.280 nan 0.000 0.498 83 K N -0.161 119.984 120.400 -0.425 0.000 2.097 83 K HA -0.162 4.159 4.320 0.001 0.000 0.206 83 K C 2.144 178.606 176.600 -0.230 0.000 1.049 83 K CA 1.679 57.583 56.287 -0.637 0.000 0.933 83 K CB -0.133 31.845 32.500 -0.870 0.000 0.717 83 K HN 0.315 nan 8.250 nan 0.000 0.442 84 K N 0.667 120.967 120.400 -0.166 0.000 2.103 84 K HA -0.011 4.309 4.320 0.001 0.000 0.204 84 K C 1.967 178.620 176.600 0.088 0.000 1.052 84 K CA 0.794 57.088 56.287 0.011 0.000 0.945 84 K CB 0.010 32.440 32.500 -0.117 0.000 0.722 84 K HN 0.066 nan 8.250 nan 0.000 0.443 85 L N 1.289 122.476 121.223 -0.059 0.000 2.275 85 L HA -0.137 4.203 4.340 0.001 0.000 0.215 85 L C 2.396 179.208 176.870 -0.095 0.000 1.119 85 L CA 0.944 55.750 54.840 -0.057 0.000 0.790 85 L CB -0.429 41.575 42.059 -0.091 0.000 0.919 85 L HN 0.236 nan 8.230 nan 0.000 0.443 86 S N -0.749 114.830 115.700 -0.202 0.000 2.481 86 S HA -0.034 4.437 4.470 0.001 0.000 0.231 86 S C 0.680 175.107 174.600 -0.289 0.000 0.996 86 S CA -0.028 57.984 58.200 -0.313 0.000 0.942 86 S CB -0.413 62.502 63.200 -0.475 0.000 0.768 86 S HN 0.125 nan 8.310 nan 0.000 0.520 87 F N 2.878 122.837 119.950 0.016 0.000 2.380 87 F HA 0.374 4.901 4.527 0.001 0.000 0.325 87 F C -0.520 175.305 175.800 0.041 0.000 1.136 87 F CA -1.981 56.064 58.000 0.075 0.000 1.171 87 F CB 0.415 39.505 39.000 0.149 0.000 1.230 87 F HN -0.048 nan 8.300 nan 0.000 0.554 88 P HA -0.188 nan 4.420 nan 0.000 0.220 88 P C 1.122 178.534 177.300 0.187 0.000 1.148 88 P CA 1.265 64.529 63.100 0.274 0.000 0.803 88 P CB 0.257 32.046 31.700 0.149 0.000 0.782 89 E N 0.521 120.730 120.200 0.015 0.000 2.031 89 E HA 0.083 4.434 4.350 0.001 0.000 0.193 89 E C 1.171 177.650 176.600 -0.203 0.000 0.994 89 E CA 1.620 57.981 56.400 -0.064 0.000 0.800 89 E CB -0.655 28.996 29.700 -0.081 0.000 0.752 89 E HN 0.359 nan 8.360 nan 0.000 0.447 90 G N -1.618 106.849 108.800 -0.556 0.000 2.466 90 G HA2 0.025 3.985 3.960 0.001 0.000 0.316 90 G HA3 0.025 3.985 3.960 0.001 0.000 0.316 90 G C -0.561 174.077 174.900 -0.435 0.000 1.270 90 G CA -0.502 44.018 45.100 -0.967 0.000 0.982 90 G HN 0.595 nan 8.290 nan 0.000 0.506 91 F N -1.567 118.115 119.950 -0.446 0.000 2.664 91 F HA 0.920 5.448 4.527 0.001 0.000 0.317 91 F C -0.614 175.156 175.800 -0.049 0.000 1.108 91 F CA -1.406 56.470 58.000 -0.206 0.000 0.957 91 F CB 1.616 40.509 39.000 -0.178 0.000 1.365 91 F HN 0.577 nan 8.300 nan 0.000 0.475 92 K N 2.158 122.586 120.400 0.047 0.000 2.316 92 K HA 0.389 4.710 4.320 0.001 0.000 0.251 92 K C -1.680 175.039 176.600 0.199 0.000 0.934 92 K CA -0.737 55.506 56.287 -0.074 0.000 0.802 92 K CB 2.280 34.740 32.500 -0.066 0.000 1.171 92 K HN 0.805 nan 8.250 nan 0.000 0.426 93 W N 2.124 123.411 121.300 -0.022 0.000 2.819 93 W HA 0.563 5.224 4.660 0.001 0.000 0.337 93 W C -1.000 175.452 176.519 -0.112 0.000 1.077 93 W CA -0.658 56.694 57.345 0.012 0.000 1.226 93 W CB 0.902 30.455 29.460 0.155 0.000 1.419 93 W HN 0.516 nan 8.180 nan 0.000 0.502 94 E N 1.948 122.236 120.200 0.147 0.000 2.299 94 E HA 0.649 5.000 4.350 0.001 0.000 0.265 94 E C -1.220 175.434 176.600 0.091 0.000 0.911 94 E CA -1.192 55.209 56.400 0.001 0.000 0.789 94 E CB 3.502 33.158 29.700 -0.074 0.000 1.246 94 E HN 0.426 nan 8.360 nan 0.000 0.427 95 R N 0.877 121.381 120.500 0.007 0.000 2.643 95 R HA 0.480 4.821 4.340 0.001 0.000 0.269 95 R C -2.046 174.155 176.300 -0.165 0.000 1.037 95 R CA -0.522 55.544 56.100 -0.057 0.000 0.894 95 R CB 1.748 32.081 30.300 0.055 0.000 1.238 95 R HN 0.318 nan 8.270 nan 0.000 0.459 96 V N 4.547 124.335 119.914 -0.210 0.000 2.487 96 V HA 0.508 4.629 4.120 0.001 0.000 0.298 96 V C -0.273 175.638 176.094 -0.305 0.000 1.028 96 V CA -0.649 61.521 62.300 -0.216 0.000 0.860 96 V CB 1.809 33.541 31.823 -0.153 0.000 0.991 96 V HN 0.702 nan 8.190 nan 0.000 0.427 97 M N 4.735 124.145 119.600 -0.317 0.000 2.078 97 M HA 0.494 4.975 4.480 0.001 0.000 0.320 97 M C -0.826 175.348 176.300 -0.211 0.000 0.969 97 M CA -0.391 54.655 55.300 -0.424 0.000 0.929 97 M CB 1.469 33.746 32.600 -0.539 0.000 1.504 97 M HN 0.516 nan 8.290 nan 0.000 0.419 98 N N 3.628 122.203 118.700 -0.208 0.000 2.485 98 N HA 0.414 5.154 4.740 0.001 0.000 0.243 98 N C -1.318 174.122 175.510 -0.116 0.000 0.987 98 N CA -0.053 52.951 53.050 -0.077 0.000 0.940 98 N CB 0.922 39.379 38.487 -0.051 0.000 1.122 98 N HN 0.384 nan 8.380 nan 0.000 0.509 99 F N 0.835 120.767 119.950 -0.031 0.000 2.384 99 F HA 0.133 4.660 4.527 0.001 0.000 0.338 99 F C 2.093 177.885 175.800 -0.013 0.000 1.103 99 F CA -0.842 57.134 58.000 -0.040 0.000 1.157 99 F CB 1.019 40.058 39.000 0.065 0.000 1.167 99 F HN 0.477 nan 8.300 nan 0.000 0.529 100 E N -0.008 120.270 120.200 0.130 0.000 2.265 100 E HA -0.216 4.135 4.350 0.001 0.000 0.196 100 E C 0.513 177.232 176.600 0.197 0.000 0.996 100 E CA 1.529 58.014 56.400 0.141 0.000 0.832 100 E CB -0.367 29.405 29.700 0.119 0.000 0.756 100 E HN 0.677 nan 8.360 nan 0.000 0.491 101 D N -0.630 119.953 120.400 0.304 0.000 2.342 101 D HA 0.137 4.778 4.640 0.001 0.000 0.221 101 D C 1.260 177.644 176.300 0.141 0.000 1.101 101 D CA 0.350 54.494 54.000 0.241 0.000 0.837 101 D CB 0.603 41.587 40.800 0.307 0.000 0.938 101 D HN 0.337 nan 8.370 nan 0.000 0.508 102 G N -0.692 108.171 108.800 0.106 0.000 2.238 102 G HA2 -0.154 3.806 3.960 0.001 0.000 0.217 102 G HA3 -0.154 3.806 3.960 0.001 0.000 0.217 102 G C 0.709 175.545 174.900 -0.107 0.000 0.996 102 G CA -0.176 44.929 45.100 0.009 0.000 0.632 102 G HN 0.749 nan 8.290 nan 0.000 0.503 103 G N -0.052 108.632 108.800 -0.193 0.000 2.365 103 G HA2 0.567 4.527 3.960 0.001 0.000 0.249 103 G HA3 0.567 4.527 3.960 0.001 0.000 0.249 103 G C -0.206 174.457 174.900 -0.396 0.000 1.288 103 G CA 0.696 45.316 45.100 -0.799 0.000 0.887 103 G HN 1.125 nan 8.290 nan 0.000 0.524 104 V N 2.509 122.130 119.914 -0.488 0.000 2.656 104 V HA 0.569 4.689 4.120 0.001 0.000 0.307 104 V C -0.315 175.666 176.094 -0.189 0.000 1.051 104 V CA -0.717 61.483 62.300 -0.168 0.000 0.893 104 V CB 2.011 33.747 31.823 -0.145 0.000 0.999 104 V HN 0.579 nan 8.190 nan 0.000 0.426 105 V N 2.883 122.746 119.914 -0.085 0.000 2.709 105 V HA 0.718 4.838 4.120 0.001 0.000 0.308 105 V C -0.111 175.804 176.094 -0.298 0.000 1.062 105 V CA -0.451 61.707 62.300 -0.237 0.000 0.901 105 V CB 2.553 34.226 31.823 -0.251 0.000 1.003 105 V HN 1.046 nan 8.190 nan 0.000 0.425 106 T N 1.446 115.789 114.554 -0.350 0.000 2.841 106 T HA 0.858 5.209 4.350 0.001 0.000 0.283 106 T C -0.836 173.659 174.700 -0.342 0.000 1.000 106 T CA -0.693 61.236 62.100 -0.285 0.000 0.977 106 T CB 1.679 70.427 68.868 -0.201 0.000 0.979 106 T HN 0.383 nan 8.240 nan 0.000 0.446 107 V N 1.838 121.589 119.914 -0.273 0.000 2.769 107 V HA 0.854 4.974 4.120 0.001 0.000 0.312 107 V C 0.096 176.012 176.094 -0.297 0.000 1.061 107 V CA -0.803 61.342 62.300 -0.258 0.000 0.931 107 V CB 1.977 33.718 31.823 -0.137 0.000 1.010 107 V HN 1.135 nan 8.190 nan 0.000 0.433 108 T N 3.155 117.485 114.554 -0.374 0.000 2.971 108 T HA 0.498 4.848 4.350 0.001 0.000 0.304 108 T C -1.252 173.108 174.700 -0.567 0.000 1.038 108 T CA -0.344 61.507 62.100 -0.415 0.000 1.007 108 T CB 1.539 70.255 68.868 -0.252 0.000 1.055 108 T HN 0.789 nan 8.240 nan 0.000 0.451 109 Q N 2.977 122.304 119.800 -0.788 0.000 2.456 109 Q HA 0.390 4.730 4.340 0.001 0.000 0.283 109 Q C -1.997 173.661 176.000 -0.570 0.000 1.084 109 Q CA -0.621 54.687 55.803 -0.826 0.000 0.801 109 Q CB 2.547 30.327 28.738 -1.598 0.000 1.434 109 Q HN 0.793 nan 8.270 nan 0.000 0.419 110 D N 0.974 121.150 120.400 -0.373 0.000 2.629 110 D HA 0.403 5.044 4.640 0.001 0.000 0.250 110 D C -1.432 174.768 176.300 -0.167 0.000 1.126 110 D CA -0.142 53.709 54.000 -0.249 0.000 0.852 110 D CB 1.729 42.446 40.800 -0.137 0.000 1.335 110 D HN 0.365 nan 8.370 nan 0.000 0.518 111 S N 1.603 117.154 115.700 -0.249 0.000 2.498 111 S HA 0.560 5.031 4.470 0.001 0.000 0.317 111 S C -0.318 174.324 174.600 0.069 0.000 1.090 111 S CA -0.654 57.524 58.200 -0.037 0.000 1.089 111 S CB 1.429 64.364 63.200 -0.441 0.000 0.997 111 S HN 0.566 nan 8.310 nan 0.000 0.470 112 S N 2.461 118.334 115.700 0.288 0.000 2.740 112 S HA 0.847 5.318 4.470 0.001 0.000 0.300 112 S C -1.404 173.505 174.600 0.516 0.000 1.147 112 S CA -0.905 57.485 58.200 0.315 0.000 0.871 112 S CB 1.219 64.507 63.200 0.146 0.000 1.173 112 S HN 0.449 nan 8.310 nan 0.000 0.510 113 L N 1.344 122.811 121.223 0.405 0.000 2.372 113 L HA 0.724 5.064 4.340 0.001 0.000 0.274 113 L C -1.202 175.738 176.870 0.117 0.000 0.988 113 L CA -0.147 54.852 54.840 0.265 0.000 0.833 113 L CB 1.725 43.968 42.059 0.306 0.000 1.236 113 L HN 0.911 nan 8.230 nan 0.000 0.410 114 Q N 3.679 123.509 119.800 0.050 0.000 2.290 114 Q HA 0.428 4.769 4.340 0.001 0.000 0.269 114 Q C -0.964 175.029 176.000 -0.011 0.000 1.016 114 Q CA -0.111 55.708 55.803 0.027 0.000 0.754 114 Q CB 1.159 29.920 28.738 0.039 0.000 1.247 114 Q HN 0.642 nan 8.270 nan 0.000 0.451 115 D N 3.981 124.373 120.400 -0.015 0.000 2.699 115 D HA -0.209 4.431 4.640 0.001 0.000 0.239 115 D C 0.460 176.725 176.300 -0.058 0.000 1.136 115 D CA 1.621 55.605 54.000 -0.026 0.000 0.668 115 D CB -1.062 39.731 40.800 -0.012 0.000 1.060 115 D HN 1.150 nan 8.370 nan 0.000 0.429 116 G N -0.947 107.794 108.800 -0.099 0.000 2.148 116 G HA2 -0.342 3.618 3.960 0.001 0.000 0.254 116 G HA3 -0.342 3.618 3.960 0.001 0.000 0.254 116 G C 0.393 175.134 174.900 -0.266 0.000 0.981 116 G CA 0.491 45.489 45.100 -0.170 0.000 0.670 116 G HN 0.824 nan 8.290 nan 0.000 0.528 117 C N 0.313 119.474 119.300 -0.231 0.000 2.441 117 C HA 0.771 5.231 4.460 0.001 0.000 0.318 117 C C 0.487 175.359 174.990 -0.197 0.000 1.222 117 C CA -1.549 57.334 59.018 -0.225 0.000 1.474 117 C CB -0.007 27.683 27.740 -0.083 0.000 2.125 117 C HN 0.308 nan 8.230 nan 0.000 0.479 118 F N 5.878 125.771 119.950 -0.095 0.000 2.443 118 F HA 0.474 5.002 4.527 0.000 0.000 0.353 118 F C 0.729 176.395 175.800 -0.222 0.000 1.101 118 F CA -0.353 57.541 58.000 -0.177 0.000 1.226 118 F CB 0.583 39.374 39.000 -0.348 0.000 1.140 118 F HN 0.257 nan 8.300 nan 0.000 0.557 119 I N 4.509 125.137 120.570 0.096 0.000 2.389 119 I HA 0.217 4.388 4.170 0.001 0.000 0.288 119 I C -0.876 175.349 176.117 0.181 0.000 0.999 119 I CA -1.053 60.293 61.300 0.077 0.000 1.129 119 I CB 0.918 38.984 38.000 0.111 0.000 1.288 119 I HN 0.381 nan 8.210 nan 0.000 0.444 120 Y N 5.303 125.708 120.300 0.175 0.000 2.335 120 Y HA 0.478 5.029 4.550 0.001 0.000 0.338 120 Y C 0.366 176.318 175.900 0.086 0.000 0.977 120 Y CA -1.351 56.811 58.100 0.102 0.000 1.114 120 Y CB 1.412 39.956 38.460 0.140 0.000 1.182 120 Y HN 0.254 nan 8.280 nan 0.000 0.463 121 K N 3.790 124.284 120.400 0.156 0.000 2.425 121 K HA 0.600 4.920 4.320 0.001 0.000 0.259 121 K C -1.208 175.366 176.600 -0.042 0.000 0.978 121 K CA -0.573 55.753 56.287 0.065 0.000 0.883 121 K CB 2.136 34.648 32.500 0.020 0.000 1.110 121 K HN 0.432 nan 8.250 nan 0.000 0.436 122 V N 2.414 122.324 119.914 -0.008 0.000 2.555 122 V HA 0.498 4.618 4.120 0.001 0.000 0.302 122 V C -0.128 175.927 176.094 -0.065 0.000 1.038 122 V CA -1.021 61.217 62.300 -0.103 0.000 0.887 122 V CB 2.047 33.840 31.823 -0.050 0.000 0.991 122 V HN 0.499 nan 8.190 nan 0.000 0.434 123 K N 3.456 123.788 120.400 -0.114 0.000 2.426 123 K HA 0.602 4.922 4.320 0.001 0.000 0.254 123 K C -1.675 174.916 176.600 -0.014 0.000 0.936 123 K CA -0.395 55.850 56.287 -0.069 0.000 0.801 123 K CB 2.536 34.976 32.500 -0.100 0.000 1.139 123 K HN 0.648 nan 8.250 nan 0.000 0.424 124 F N 4.098 123.953 119.950 -0.158 0.000 2.529 124 F HA 0.548 5.076 4.527 0.001 0.000 0.320 124 F C -1.046 174.695 175.800 -0.098 0.000 1.118 124 F CA -0.818 57.116 58.000 -0.110 0.000 0.915 124 F CB 1.041 40.012 39.000 -0.048 0.000 1.161 124 F HN 0.351 nan 8.300 nan 0.000 0.445 125 I N 5.169 125.616 120.570 -0.204 0.000 2.468 125 I HA 0.410 4.580 4.170 0.001 0.000 0.284 125 I C -0.282 175.708 176.117 -0.213 0.000 1.038 125 I CA -0.671 60.568 61.300 -0.102 0.000 1.083 125 I CB 1.865 39.802 38.000 -0.105 0.000 1.223 125 I HN 0.747 nan 8.210 nan 0.000 0.443 126 G N 6.130 114.945 108.800 0.026 0.000 2.417 126 G HA2 0.661 4.622 3.960 0.001 0.000 0.320 126 G HA3 0.661 4.622 3.960 0.001 0.000 0.320 126 G C -0.673 174.291 174.900 0.107 0.000 1.204 126 G CA -0.447 44.732 45.100 0.131 0.000 0.923 126 G HN 0.452 nan 8.290 nan 0.000 0.466 127 V N 0.495 120.338 119.914 -0.118 0.000 3.141 127 V HA 0.727 4.847 4.120 0.001 0.000 0.312 127 V C 0.599 176.461 176.094 -0.387 0.000 1.157 127 V CA -1.131 61.077 62.300 -0.154 0.000 1.041 127 V CB 1.808 33.557 31.823 -0.123 0.000 1.071 127 V HN 0.732 nan 8.190 nan 0.000 0.441 128 N N -0.274 118.298 118.700 -0.214 0.000 2.714 128 N HA -0.208 4.532 4.740 0.001 0.000 0.250 128 N C -0.747 174.613 175.510 -0.250 0.000 1.117 128 N CA 0.991 53.916 53.050 -0.209 0.000 0.719 128 N CB -1.431 36.935 38.487 -0.202 0.000 1.081 128 N HN 0.748 nan 8.380 nan 0.000 0.557 129 F N 0.724 120.628 119.950 -0.076 0.000 2.438 129 F HA 0.346 4.874 4.527 0.001 0.000 0.356 129 F C -1.287 174.482 175.800 -0.053 0.000 1.099 129 F CA -1.659 56.287 58.000 -0.090 0.000 1.185 129 F CB 0.666 39.578 39.000 -0.147 0.000 1.115 129 F HN -0.064 nan 8.300 nan 0.000 0.526 130 P HA 0.010 nan 4.420 nan 0.000 0.268 130 P C 0.491 177.825 177.300 0.058 0.000 1.205 130 P CA 0.049 63.194 63.100 0.074 0.000 0.771 130 P CB 0.951 32.685 31.700 0.056 0.000 0.858 131 S N 1.362 117.084 115.700 0.037 0.000 2.399 131 S HA -0.183 4.287 4.470 0.001 0.000 0.231 131 S C 1.176 175.776 174.600 -0.001 0.000 1.022 131 S CA 1.522 59.734 58.200 0.021 0.000 0.983 131 S CB -0.731 62.481 63.200 0.020 0.000 0.803 131 S HN 0.583 nan 8.310 nan 0.000 0.480 132 D N 1.225 121.623 120.400 -0.004 0.000 2.349 132 D HA 0.226 4.866 4.640 0.001 0.000 0.214 132 D C 0.909 177.184 176.300 -0.042 0.000 1.063 132 D CA 0.138 54.126 54.000 -0.020 0.000 0.847 132 D CB -0.647 40.146 40.800 -0.012 0.000 0.933 132 D HN 0.445 nan 8.370 nan 0.000 0.513 133 G N 1.808 110.582 108.800 -0.043 0.000 2.572 133 G HA2 0.260 4.221 3.960 0.001 0.000 0.261 133 G HA3 0.260 4.221 3.960 0.001 0.000 0.261 133 G C -1.272 173.520 174.900 -0.179 0.000 1.197 133 G CA -0.998 44.045 45.100 -0.095 0.000 0.870 133 G HN -0.104 nan 8.290 nan 0.000 0.548 134 P HA -0.102 nan 4.420 nan 0.000 0.221 134 P C 1.810 178.931 177.300 -0.298 0.000 1.145 134 P CA 0.585 63.468 63.100 -0.362 0.000 0.795 134 P CB 0.197 31.540 31.700 -0.595 0.000 0.775 135 V N 0.053 119.786 119.914 -0.302 0.000 2.273 135 V HA -0.168 3.952 4.120 0.001 0.000 0.242 135 V C 2.627 178.598 176.094 -0.206 0.000 1.035 135 V CA 1.681 63.809 62.300 -0.286 0.000 1.013 135 V CB -1.036 30.434 31.823 -0.588 0.000 0.652 135 V HN 0.013 nan 8.190 nan 0.000 0.452 136 M N -0.517 118.980 119.600 -0.171 0.000 2.394 136 M HA -0.028 4.452 4.480 0.001 0.000 0.264 136 M C 1.742 177.993 176.300 -0.081 0.000 1.073 136 M CA 1.212 56.460 55.300 -0.087 0.000 1.111 136 M CB -0.905 31.668 32.600 -0.045 0.000 1.401 136 M HN 0.332 nan 8.290 nan 0.000 0.448 137 Q N 0.476 120.215 119.800 -0.103 0.000 2.247 137 Q HA 0.140 4.481 4.340 0.001 0.000 0.204 137 Q C -0.118 175.819 176.000 -0.105 0.000 0.872 137 Q CA 0.000 55.749 55.803 -0.091 0.000 0.951 137 Q CB 0.303 28.991 28.738 -0.083 0.000 1.099 137 Q HN 0.455 nan 8.270 nan 0.000 0.501 138 K N 0.689 121.008 120.400 -0.134 0.000 3.257 138 K HA -0.210 4.110 4.320 0.001 0.000 0.270 138 K C 0.235 176.758 176.600 -0.128 0.000 0.984 138 K CA 0.507 56.703 56.287 -0.152 0.000 0.739 138 K CB -0.951 31.456 32.500 -0.155 0.000 1.351 138 K HN 0.162 nan 8.250 nan 0.000 0.463 139 K N 0.276 120.595 120.400 -0.135 0.000 2.374 139 K HA -0.005 4.315 4.320 0.001 0.000 0.196 139 K C 0.688 177.221 176.600 -0.111 0.000 1.023 139 K CA 0.555 56.774 56.287 -0.114 0.000 1.103 139 K CB 0.542 32.968 32.500 -0.123 0.000 0.848 139 K HN 0.459 nan 8.250 nan 0.000 0.528 140 T N -1.342 113.136 114.554 -0.127 0.000 2.889 140 T HA 0.375 4.725 4.350 0.001 0.000 0.291 140 T C 0.401 175.041 174.700 -0.100 0.000 0.995 140 T CA -0.594 61.436 62.100 -0.117 0.000 1.092 140 T CB 1.131 69.915 68.868 -0.140 0.000 0.954 140 T HN -0.031 nan 8.240 nan 0.000 0.506 141 M N 2.695 122.248 119.600 -0.078 0.000 3.036 141 M HA 0.413 4.893 4.480 0.001 0.000 0.323 141 M C 0.759 177.053 176.300 -0.011 0.000 1.248 141 M CA -0.221 55.062 55.300 -0.029 0.000 0.819 141 M CB 0.342 32.935 32.600 -0.012 0.000 1.361 141 M HN 1.269 nan 8.290 nan 0.000 0.510 142 G N 0.064 108.829 108.800 -0.059 0.000 2.730 142 G HA2 -0.197 3.763 3.960 0.001 0.000 0.686 142 G HA3 -0.197 3.763 3.960 0.001 0.000 0.686 142 G C -1.279 173.579 174.900 -0.069 0.000 1.343 142 G CA -1.081 44.010 45.100 -0.015 0.000 0.826 142 G HN 0.502 nan 8.290 nan 0.000 0.582 143 W N 0.525 121.904 121.300 0.132 0.000 2.303 143 W HA 0.603 5.264 4.660 0.000 0.000 0.334 143 W C 0.891 177.462 176.519 0.085 0.000 1.197 143 W CA -0.539 56.865 57.345 0.099 0.000 1.262 143 W CB 0.746 30.241 29.460 0.057 0.000 1.153 143 W HN 0.519 nan 8.180 nan 0.000 0.596 144 E N 0.900 121.315 120.200 0.358 0.000 2.318 144 E HA 0.424 4.774 4.350 0.001 0.000 0.265 144 E C -0.130 176.568 176.600 0.163 0.000 1.069 144 E CA -0.457 56.074 56.400 0.219 0.000 0.893 144 E CB 1.124 30.927 29.700 0.172 0.000 1.076 144 E HN 0.472 nan 8.360 nan 0.000 0.414 145 A N 1.492 124.370 122.820 0.097 0.000 2.462 145 A HA 0.277 4.597 4.320 0.001 0.000 0.243 145 A C 0.364 177.939 177.584 -0.014 0.000 1.076 145 A CA 0.057 52.117 52.037 0.038 0.000 0.773 145 A CB 0.079 19.099 19.000 0.034 0.000 1.010 145 A HN 0.554 nan 8.150 nan 0.000 0.493 146 S N 0.630 116.285 115.700 -0.075 0.000 2.677 146 S HA 0.840 5.310 4.470 0.001 0.000 0.304 146 S C -0.466 174.065 174.600 -0.115 0.000 1.108 146 S CA -0.528 57.600 58.200 -0.121 0.000 0.944 146 S CB 1.855 64.913 63.200 -0.237 0.000 1.127 146 S HN 0.720 nan 8.310 nan 0.000 0.511 147 T N 1.343 115.835 114.554 -0.103 0.000 2.906 147 T HA 0.407 4.757 4.350 0.001 0.000 0.302 147 T C -1.006 173.667 174.700 -0.046 0.000 1.002 147 T CA -0.454 61.609 62.100 -0.062 0.000 0.988 147 T CB 1.145 69.985 68.868 -0.048 0.000 0.972 147 T HN 0.738 nan 8.240 nan 0.000 0.447 148 E N 2.525 122.671 120.200 -0.090 0.000 2.283 148 E HA 0.321 4.671 4.350 0.001 0.000 0.278 148 E C -0.187 176.293 176.600 -0.200 0.000 1.027 148 E CA -0.869 55.437 56.400 -0.156 0.000 0.843 148 E CB 0.740 30.309 29.700 -0.219 0.000 1.062 148 E HN 0.254 nan 8.360 nan 0.000 0.401 149 R N 5.049 125.386 120.500 -0.272 0.000 2.265 149 R HA 0.298 4.638 4.340 0.001 0.000 0.328 149 R C -1.516 174.466 176.300 -0.530 0.000 0.969 149 R CA -0.555 55.210 56.100 -0.559 0.000 0.832 149 R CB -0.054 30.057 30.300 -0.315 0.000 1.139 149 R HN 0.438 nan 8.270 nan 0.000 0.457 150 L N 5.773 126.529 121.223 -0.779 0.000 2.319 150 L HA 0.650 4.990 4.340 0.001 0.000 0.267 150 L C -0.749 175.851 176.870 -0.449 0.000 1.011 150 L CA -0.878 53.593 54.840 -0.615 0.000 0.818 150 L CB 1.442 43.040 42.059 -0.769 0.000 1.316 150 L HN 0.612 nan 8.230 nan 0.000 0.432 151 Y N -0.519 119.611 120.300 -0.283 0.000 2.662 151 Y HA 0.736 5.287 4.550 0.001 0.000 0.334 151 Y C -3.180 172.681 175.900 -0.064 0.000 1.185 151 Y CA -2.284 55.749 58.100 -0.111 0.000 1.074 151 Y CB 1.038 39.474 38.460 -0.039 0.000 1.330 151 Y HN 0.342 nan 8.280 nan 0.000 0.458 152 P HA 0.524 nan 4.420 nan 0.000 0.286 152 P C -1.352 175.972 177.300 0.040 0.000 1.261 152 P CA -0.385 62.663 63.100 -0.088 0.000 0.821 152 P CB 2.495 34.164 31.700 -0.053 0.000 1.013 153 R N 1.667 122.146 120.500 -0.035 0.000 2.644 153 R HA 0.207 4.547 4.340 0.001 0.000 0.257 153 R C -1.060 175.237 176.300 -0.004 0.000 1.082 153 R CA -0.321 55.806 56.100 0.046 0.000 0.927 153 R CB 0.723 31.123 30.300 0.167 0.000 1.258 153 R HN 0.456 nan 8.270 nan 0.000 0.459 154 D N 2.484 122.893 120.400 0.014 0.000 2.751 154 D HA -0.165 4.476 4.640 0.001 0.000 0.233 154 D C 0.722 177.022 176.300 -0.000 0.000 1.149 154 D CA 2.575 56.579 54.000 0.007 0.000 0.682 154 D CB -0.921 39.883 40.800 0.006 0.000 1.068 154 D HN 1.083 nan 8.370 nan 0.000 0.429 155 G N -2.136 106.660 108.800 -0.006 0.000 2.168 155 G HA2 -0.151 3.810 3.960 0.001 0.000 0.263 155 G HA3 -0.151 3.810 3.960 0.001 0.000 0.263 155 G C 0.540 175.435 174.900 -0.010 0.000 0.977 155 G CA 1.090 46.191 45.100 0.000 0.000 0.659 155 G HN 1.536 nan 8.290 nan 0.000 0.533 156 V N -3.413 116.461 119.914 -0.067 0.000 3.156 156 V HA 0.923 5.044 4.120 0.001 0.000 0.311 156 V C -0.097 175.811 176.094 -0.311 0.000 1.208 156 V CA -1.385 60.840 62.300 -0.125 0.000 1.063 156 V CB 2.014 33.841 31.823 0.006 0.000 1.098 156 V HN 0.858 nan 8.190 nan 0.000 0.452 157 L N 1.649 122.623 121.223 -0.415 0.000 2.295 157 L HA 0.701 5.042 4.340 0.001 0.000 0.285 157 L C -0.182 176.567 176.870 -0.201 0.000 1.035 157 L CA 0.093 54.705 54.840 -0.380 0.000 0.806 157 L CB 0.919 42.703 42.059 -0.459 0.000 1.214 157 L HN 0.868 nan 8.230 nan 0.000 0.426 158 K N 3.320 123.456 120.400 -0.442 0.000 2.395 158 K HA 0.914 5.234 4.320 0.001 0.000 0.247 158 K C -0.843 175.426 176.600 -0.551 0.000 0.973 158 K CA -1.028 54.949 56.287 -0.517 0.000 0.828 158 K CB 2.191 34.296 32.500 -0.658 0.000 1.272 158 K HN 0.782 nan 8.250 nan 0.000 0.439 159 G N 1.256 109.860 108.800 -0.327 0.000 2.759 159 G HA2 0.460 4.420 3.960 0.001 0.000 0.297 159 G HA3 0.460 4.420 3.960 0.001 0.000 0.297 159 G C -1.660 173.158 174.900 -0.136 0.000 1.434 159 G CA -0.508 44.463 45.100 -0.215 0.000 0.980 159 G HN 0.400 nan 8.290 nan 0.000 0.531 160 E N 0.079 120.214 120.200 -0.109 0.000 2.288 160 E HA 0.738 5.089 4.350 0.001 0.000 0.268 160 E C -0.401 176.096 176.600 -0.172 0.000 0.885 160 E CA -0.576 55.753 56.400 -0.118 0.000 0.767 160 E CB 2.713 32.351 29.700 -0.104 0.000 1.220 160 E HN 0.549 nan 8.360 nan 0.000 0.427 161 I N 0.414 120.866 120.570 -0.198 0.000 2.686 161 I HA 0.373 4.543 4.170 0.001 0.000 0.295 161 I C -0.798 175.145 176.117 -0.291 0.000 1.114 161 I CA -0.923 60.231 61.300 -0.244 0.000 1.038 161 I CB 2.000 39.808 38.000 -0.320 0.000 1.238 161 I HN 0.464 nan 8.210 nan 0.000 0.420 162 H N 4.592 123.600 119.070 -0.104 0.000 2.724 162 H HA 0.380 4.937 4.556 0.001 0.000 0.278 162 H C -0.687 174.569 175.328 -0.121 0.000 1.159 162 H CA -0.376 55.623 56.048 -0.082 0.000 1.254 162 H CB 0.802 30.534 29.762 -0.051 0.000 1.412 162 H HN 0.359 nan 8.280 nan 0.000 0.488 163 K N 1.653 122.017 120.400 -0.060 0.000 2.139 163 K HA 0.836 5.157 4.320 0.001 0.000 0.243 163 K C -0.764 175.924 176.600 0.147 0.000 0.983 163 K CA -0.986 55.261 56.287 -0.067 0.000 0.890 163 K CB 1.821 34.046 32.500 -0.458 0.000 1.090 163 K HN 0.511 nan 8.250 nan 0.000 0.445 164 A N 1.660 124.658 122.820 0.296 0.000 2.547 164 A HA 0.509 4.830 4.320 0.001 0.000 0.297 164 A C -1.540 176.212 177.584 0.280 0.000 1.056 164 A CA -0.733 51.460 52.037 0.260 0.000 0.688 164 A CB 0.865 19.942 19.000 0.129 0.000 1.282 164 A HN 0.569 nan 8.150 nan 0.000 0.400 165 L N 2.058 123.336 121.223 0.092 0.000 2.295 165 L HA 0.424 4.764 4.340 0.001 0.000 0.285 165 L C 0.206 177.121 176.870 0.075 0.000 1.035 165 L CA -0.565 54.212 54.840 -0.105 0.000 0.806 165 L CB 1.777 43.714 42.059 -0.203 0.000 1.214 165 L HN 0.720 nan 8.230 nan 0.000 0.426 166 K N 3.697 124.104 120.400 0.011 0.000 2.270 166 K HA 0.473 4.794 4.320 0.001 0.000 0.276 166 K C -0.792 175.763 176.600 -0.076 0.000 1.023 166 K CA -0.294 55.954 56.287 -0.066 0.000 0.955 166 K CB 0.963 33.437 32.500 -0.043 0.000 0.975 166 K HN 0.407 nan 8.250 nan 0.000 0.471 167 L N 2.779 123.936 121.223 -0.109 0.000 2.352 167 L HA 0.270 4.610 4.340 0.001 0.000 0.269 167 L C 1.379 178.205 176.870 -0.073 0.000 1.034 167 L CA -0.628 54.165 54.840 -0.079 0.000 0.806 167 L CB 1.318 43.339 42.059 -0.063 0.000 1.244 167 L HN 0.598 nan 8.230 nan 0.000 0.447 168 K N 0.332 120.696 120.400 -0.059 0.000 2.057 168 K HA -0.097 4.223 4.320 0.001 0.000 0.206 168 K C 0.531 177.108 176.600 -0.038 0.000 1.050 168 K CA 1.272 57.533 56.287 -0.042 0.000 0.935 168 K CB 0.110 32.588 32.500 -0.038 0.000 0.715 168 K HN 0.605 nan 8.250 nan 0.000 0.439 169 D N 0.278 120.654 120.400 -0.040 0.000 2.319 169 D HA 0.081 4.721 4.640 0.001 0.000 0.230 169 D C 0.516 176.796 176.300 -0.034 0.000 1.094 169 D CA 0.387 54.369 54.000 -0.031 0.000 0.856 169 D CB 0.512 41.296 40.800 -0.027 0.000 0.915 169 D HN 0.324 nan 8.370 nan 0.000 0.517 170 G N -0.023 108.747 108.800 -0.050 0.000 2.699 170 G HA2 0.291 4.251 3.960 0.001 0.000 0.686 170 G HA3 0.291 4.251 3.960 0.001 0.000 0.686 170 G C 0.225 175.075 174.900 -0.083 0.000 1.301 170 G CA -0.546 44.514 45.100 -0.066 0.000 0.816 170 G HN 0.659 nan 8.290 nan 0.000 0.595 171 G N -0.220 108.498 108.800 -0.137 0.000 2.685 171 G HA2 0.393 4.353 3.960 0.001 0.000 0.387 171 G HA3 0.393 4.353 3.960 0.001 0.000 0.387 171 G C -0.529 174.193 174.900 -0.297 0.000 1.324 171 G CA 0.624 45.651 45.100 -0.121 0.000 0.878 171 G HN 2.076 nan 8.290 nan 0.000 0.527 172 H N -1.669 117.449 119.070 0.080 0.000 2.797 172 H HA 0.652 5.208 4.556 0.001 0.000 0.372 172 H C -1.062 174.381 175.328 0.191 0.000 1.168 172 H CA -0.431 55.683 56.048 0.110 0.000 1.163 172 H CB 1.940 31.755 29.762 0.087 0.000 1.778 172 H HN 0.724 nan 8.280 nan 0.000 0.551 173 Y N 2.549 122.954 120.300 0.175 0.000 2.376 173 Y HA 0.365 4.915 4.550 0.001 0.000 0.326 173 Y C -1.546 174.466 175.900 0.187 0.000 0.970 173 Y CA -1.173 57.019 58.100 0.153 0.000 1.248 173 Y CB 0.261 38.788 38.460 0.112 0.000 1.117 173 Y HN 0.479 nan 8.280 nan 0.000 0.476 174 L N 6.666 127.883 121.223 -0.010 0.000 2.349 174 L HA 0.631 4.971 4.340 0.001 0.000 0.275 174 L C -0.652 176.100 176.870 -0.198 0.000 1.115 174 L CA -0.893 53.914 54.840 -0.055 0.000 0.820 174 L CB 0.765 42.836 42.059 0.019 0.000 1.135 174 L HN 0.350 nan 8.230 nan 0.000 0.445 175 V N 1.742 121.599 119.914 -0.094 0.000 2.668 175 V HA 0.309 4.429 4.120 0.001 0.000 0.304 175 V C -0.430 175.671 176.094 0.011 0.000 1.071 175 V CA -0.718 61.473 62.300 -0.182 0.000 0.894 175 V CB 1.907 33.613 31.823 -0.195 0.000 1.008 175 V HN 0.769 nan 8.190 nan 0.000 0.425 176 E N 3.246 123.437 120.200 -0.015 0.000 2.156 176 E HA 0.526 4.876 4.350 0.001 0.000 0.279 176 E C -1.752 174.903 176.600 0.092 0.000 0.965 176 E CA -0.535 55.880 56.400 0.025 0.000 0.789 176 E CB 1.042 30.733 29.700 -0.015 0.000 1.098 176 E HN 0.479 nan 8.360 nan 0.000 0.397 177 F N 3.105 122.906 119.950 -0.249 0.000 2.421 177 F HA 0.400 4.928 4.527 0.001 0.000 0.337 177 F C 0.207 175.876 175.800 -0.218 0.000 1.105 177 F CA -0.754 57.102 58.000 -0.239 0.000 1.049 177 F CB 1.528 40.367 39.000 -0.268 0.000 1.139 177 F HN 0.269 nan 8.300 nan 0.000 0.479 178 K N 2.540 122.894 120.400 -0.076 0.000 2.604 178 K HA 0.479 4.800 4.320 0.001 0.000 0.247 178 K C -1.052 175.454 176.600 -0.156 0.000 0.956 178 K CA -0.410 55.814 56.287 -0.104 0.000 0.896 178 K CB 1.769 34.210 32.500 -0.098 0.000 1.131 178 K HN 0.515 nan 8.250 nan 0.000 0.440 179 S N 2.414 117.989 115.700 -0.208 0.000 2.537 179 S HA 0.597 5.067 4.470 0.001 0.000 0.301 179 S C -0.449 173.858 174.600 -0.489 0.000 1.092 179 S CA -0.743 57.235 58.200 -0.369 0.000 1.048 179 S CB 1.000 63.876 63.200 -0.540 0.000 1.053 179 S HN 0.350 nan 8.310 nan 0.000 0.501 180 I N 2.261 122.534 120.570 -0.495 0.000 2.447 180 I HA 0.360 4.530 4.170 0.001 0.000 0.287 180 I C -1.471 174.443 176.117 -0.339 0.000 1.023 180 I CA -0.416 60.668 61.300 -0.360 0.000 1.083 180 I CB 1.048 38.958 38.000 -0.151 0.000 1.245 180 I HN 0.539 nan 8.210 nan 0.000 0.434 181 Y N 6.171 126.522 120.300 0.084 0.000 2.334 181 Y HA 0.696 5.247 4.550 0.001 0.000 0.336 181 Y C -0.178 175.904 175.900 0.304 0.000 0.960 181 Y CA -0.787 57.457 58.100 0.240 0.000 1.164 181 Y CB 1.403 39.930 38.460 0.111 0.000 1.155 181 Y HN 0.386 nan 8.280 nan 0.000 0.478 182 M N 3.578 123.454 119.600 0.458 0.000 2.046 182 M HA 0.558 5.038 4.480 0.001 0.000 0.309 182 M C -0.291 176.166 176.300 0.262 0.000 0.935 182 M CA -0.655 54.845 55.300 0.333 0.000 0.915 182 M CB 1.517 34.220 32.600 0.172 0.000 1.474 182 M HN 0.738 nan 8.290 nan 0.000 0.415 183 A N 2.971 125.883 122.820 0.153 0.000 2.488 183 A HA 0.200 4.521 4.320 0.001 0.000 0.249 183 A C 0.860 178.428 177.584 -0.027 0.000 1.083 183 A CA -0.111 51.859 52.037 -0.112 0.000 0.768 183 A CB 0.294 19.023 19.000 -0.452 0.000 1.017 183 A HN 0.964 nan 8.150 nan 0.000 0.496 184 K N 0.711 121.076 120.400 -0.059 0.000 2.280 184 K HA -0.086 4.234 4.320 0.001 0.000 0.202 184 K C 0.159 176.735 176.600 -0.039 0.000 1.047 184 K CA 1.281 57.540 56.287 -0.045 0.000 0.942 184 K CB -0.047 32.413 32.500 -0.068 0.000 0.739 184 K HN 0.613 nan 8.250 nan 0.000 0.457 185 K N 0.426 120.790 120.400 -0.059 0.000 2.468 185 K HA 0.269 4.589 4.320 0.001 0.000 0.252 185 K C -2.861 173.716 176.600 -0.039 0.000 0.932 185 K CA -2.234 54.029 56.287 -0.040 0.000 0.794 185 K CB 2.250 34.723 32.500 -0.044 0.000 1.241 185 K HN -0.309 nan 8.250 nan 0.000 0.428 186 P HA -0.051 nan 4.420 nan 0.000 0.261 186 P C -0.984 176.327 177.300 0.018 0.000 1.203 186 P CA -0.239 62.882 63.100 0.035 0.000 0.767 186 P CB 0.356 32.079 31.700 0.038 0.000 0.785 187 V N 0.679 120.617 119.914 0.039 0.000 3.102 187 V HA 0.439 4.559 4.120 0.001 0.000 0.312 187 V C -0.106 176.065 176.094 0.129 0.000 1.135 187 V CA -1.413 60.898 62.300 0.019 0.000 1.022 187 V CB 1.674 33.436 31.823 -0.102 0.000 1.056 187 V HN 0.360 nan 8.190 nan 0.000 0.436 188 Q N 1.043 120.892 119.800 0.082 0.000 2.308 188 Q HA 0.184 4.524 4.340 0.001 0.000 0.313 188 Q C -1.055 175.026 176.000 0.135 0.000 1.075 188 Q CA 0.333 56.184 55.803 0.080 0.000 0.995 188 Q CB 0.282 29.037 28.738 0.028 0.000 1.107 188 Q HN 0.692 nan 8.270 nan 0.000 0.380 189 L N 7.558 128.814 121.223 0.055 0.000 2.325 189 L HA 0.521 4.861 4.340 0.001 0.000 0.279 189 L C -1.768 175.060 176.870 -0.069 0.000 1.054 189 L CA -1.909 52.893 54.840 -0.063 0.000 0.804 189 L CB 1.253 43.235 42.059 -0.128 0.000 1.200 189 L HN 0.681 nan 8.230 nan 0.000 0.436 190 P HA 0.278 nan 4.420 nan 0.000 0.284 190 P C -0.333 176.961 177.300 -0.011 0.000 1.292 190 P CA -0.367 62.669 63.100 -0.107 0.000 0.800 190 P CB 1.131 32.666 31.700 -0.275 0.000 1.188 191 G N -1.261 107.569 108.800 0.050 0.000 2.695 191 G HA2 0.209 4.170 3.960 0.001 0.000 0.213 191 G HA3 0.209 4.170 3.960 0.001 0.000 0.213 191 G C -1.101 173.964 174.900 0.274 0.000 1.406 191 G CA -0.505 44.686 45.100 0.152 0.000 1.049 191 G HN 0.464 nan 8.290 nan 0.000 0.573 192 Y N 1.122 121.521 120.300 0.165 0.000 2.465 192 Y HA 0.451 5.001 4.550 0.001 0.000 0.331 192 Y C -0.004 176.040 175.900 0.240 0.000 1.102 192 Y CA 0.118 58.312 58.100 0.158 0.000 1.358 192 Y CB -0.016 38.501 38.460 0.095 0.000 1.213 192 Y HN 0.510 nan 8.280 nan 0.000 0.525 193 Y N 2.831 122.989 120.300 -0.236 0.000 2.764 193 Y HA 0.650 5.201 4.550 0.001 0.000 0.331 193 Y C -2.348 173.261 175.900 -0.485 0.000 1.280 193 Y CA -1.900 56.108 58.100 -0.154 0.000 1.065 193 Y CB 1.136 39.560 38.460 -0.059 0.000 1.319 193 Y HN 0.369 nan 8.280 nan 0.000 0.453 194 Y N 0.402 120.581 120.300 -0.202 0.000 2.536 194 Y HA 0.707 5.258 4.550 0.001 0.000 0.347 194 Y C -0.941 174.755 175.900 -0.340 0.000 1.000 194 Y CA -1.284 56.623 58.100 -0.322 0.000 1.051 194 Y CB 2.521 40.904 38.460 -0.129 0.000 1.259 194 Y HN 0.537 nan 8.280 nan 0.000 0.468 195 V N 2.953 122.747 119.914 -0.199 0.000 2.443 195 V HA 0.295 4.415 4.120 0.001 0.000 0.293 195 V C -1.107 174.914 176.094 -0.122 0.000 1.021 195 V CA -0.938 61.249 62.300 -0.190 0.000 0.848 195 V CB 1.578 33.233 31.823 -0.280 0.000 0.998 195 V HN 0.679 nan 8.190 nan 0.000 0.424 196 D N 2.956 123.301 120.400 -0.093 0.000 2.225 196 D HA 0.648 5.289 4.640 0.001 0.000 0.248 196 D C -0.275 175.971 176.300 -0.090 0.000 1.096 196 D CA 0.158 54.109 54.000 -0.082 0.000 0.863 196 D CB 1.939 42.703 40.800 -0.061 0.000 1.156 196 D HN 0.519 nan 8.370 nan 0.000 0.450 197 S N 1.533 117.173 115.700 -0.099 0.000 2.569 197 S HA 0.550 5.020 4.470 0.001 0.000 0.280 197 S C -0.542 174.018 174.600 -0.067 0.000 1.111 197 S CA -0.936 57.203 58.200 -0.100 0.000 0.887 197 S CB 2.574 65.682 63.200 -0.154 0.000 1.095 197 S HN 0.329 nan 8.310 nan 0.000 0.476 198 K N 2.266 122.645 120.400 -0.035 0.000 2.668 198 K HA 0.440 4.760 4.320 0.001 0.000 0.246 198 K C -1.880 174.751 176.600 0.052 0.000 0.976 198 K CA -0.367 55.937 56.287 0.029 0.000 0.902 198 K CB 0.998 33.542 32.500 0.073 0.000 1.172 198 K HN 0.651 nan 8.250 nan 0.000 0.452 199 L N 3.952 125.224 121.223 0.082 0.000 2.295 199 L HA 0.481 4.822 4.340 0.001 0.000 0.285 199 L C -1.186 175.836 176.870 0.253 0.000 1.035 199 L CA -0.315 54.611 54.840 0.143 0.000 0.806 199 L CB 1.016 43.149 42.059 0.125 0.000 1.214 199 L HN 0.630 nan 8.230 nan 0.000 0.426 200 D N 5.569 126.140 120.400 0.286 0.000 2.646 200 D HA 0.367 5.007 4.640 0.001 0.000 0.245 200 D C -0.480 176.003 176.300 0.305 0.000 1.099 200 D CA -0.281 53.896 54.000 0.294 0.000 0.849 200 D CB 2.745 43.716 40.800 0.286 0.000 1.448 200 D HN 0.229 nan 8.370 nan 0.000 0.489 201 I N 2.481 123.224 120.570 0.289 0.000 2.308 201 I HA 0.027 4.197 4.170 0.001 0.000 0.293 201 I C 1.930 178.176 176.117 0.216 0.000 1.078 201 I CA 0.019 61.488 61.300 0.281 0.000 1.292 201 I CB 0.377 38.558 38.000 0.302 0.000 1.423 201 I HN 0.408 nan 8.210 nan 0.000 0.493 202 T N 1.801 116.462 114.554 0.177 0.000 2.851 202 T HA 0.031 4.381 4.350 0.001 0.000 0.262 202 T C 0.758 175.488 174.700 0.049 0.000 1.043 202 T CA 0.486 62.650 62.100 0.106 0.000 1.140 202 T CB 0.069 68.991 68.868 0.090 0.000 0.872 202 T HN 0.602 nan 8.240 nan 0.000 0.446 203 S N 0.711 116.431 115.700 0.033 0.000 2.547 203 S HA 0.637 5.107 4.470 0.001 0.000 0.270 203 S C -1.329 173.221 174.600 -0.083 0.000 1.150 203 S CA -1.065 57.089 58.200 -0.078 0.000 0.850 203 S CB 1.923 65.059 63.200 -0.106 0.000 1.118 203 S HN 1.005 nan 8.310 nan 0.000 0.461 204 H N -0.930 117.994 119.070 -0.242 0.000 3.037 204 H HA 0.707 5.264 4.556 0.001 0.000 0.336 204 H C -0.963 174.131 175.328 -0.389 0.000 1.323 204 H CA -0.939 54.873 56.048 -0.393 0.000 1.159 204 H CB 0.271 29.646 29.762 -0.645 0.000 1.882 204 H HN 0.694 nan 8.280 nan 0.000 0.535 205 N N 0.361 118.883 118.700 -0.297 0.000 2.447 205 N HA 0.088 4.829 4.740 0.001 0.000 0.271 205 N C 0.868 176.244 175.510 -0.224 0.000 1.226 205 N CA -0.504 52.395 53.050 -0.252 0.000 0.980 205 N CB 0.799 39.182 38.487 -0.172 0.000 1.206 205 N HN 0.882 nan 8.380 nan 0.000 0.558 206 E N -0.557 119.549 120.200 -0.157 0.000 2.070 206 E HA -0.243 4.108 4.350 0.001 0.000 0.197 206 E C 0.399 176.970 176.600 -0.049 0.000 1.004 206 E CA 1.996 58.339 56.400 -0.094 0.000 0.805 206 E CB -0.299 29.364 29.700 -0.061 0.000 0.744 206 E HN 0.777 nan 8.360 nan 0.000 0.451 207 D N -1.743 118.634 120.400 -0.037 0.000 2.325 207 D HA -0.111 4.530 4.640 0.001 0.000 0.225 207 D C -0.293 176.066 176.300 0.098 0.000 1.096 207 D CA -0.365 53.655 54.000 0.033 0.000 0.844 207 D CB -0.614 40.187 40.800 0.003 0.000 0.925 207 D HN 0.322 nan 8.370 nan 0.000 0.513 208 Y N 0.018 120.247 120.300 -0.118 0.000 3.825 208 Y HA -0.301 4.250 4.550 0.001 0.000 0.221 208 Y C 1.612 177.346 175.900 -0.276 0.000 1.195 208 Y CA 0.959 58.915 58.100 -0.240 0.000 1.699 208 Y CB -2.565 35.744 38.460 -0.251 0.000 1.531 208 Y HN 0.293 nan 8.280 nan 0.000 0.640 209 T N -3.256 111.243 114.554 -0.092 0.000 3.054 209 T HA 0.284 4.634 4.350 0.001 0.000 0.259 209 T C 0.533 175.154 174.700 -0.132 0.000 1.092 209 T CA 0.647 62.703 62.100 -0.072 0.000 1.121 209 T CB 0.564 69.416 68.868 -0.026 0.000 0.912 209 T HN 0.318 nan 8.240 nan 0.000 0.489 210 I N 1.957 122.409 120.570 -0.196 0.000 2.439 210 I HA 0.513 4.683 4.170 0.001 0.000 0.283 210 I C -1.290 174.653 176.117 -0.289 0.000 1.023 210 I CA -1.087 60.093 61.300 -0.200 0.000 1.100 210 I CB 2.321 40.241 38.000 -0.134 0.000 1.238 210 I HN -0.091 nan 8.210 nan 0.000 0.445 211 V N 5.404 125.097 119.914 -0.368 0.000 2.789 211 V HA 0.447 4.567 4.120 0.001 0.000 0.311 211 V C -0.413 175.579 176.094 -0.170 0.000 1.073 211 V CA -0.693 61.377 62.300 -0.384 0.000 0.921 211 V CB 2.490 33.757 31.823 -0.927 0.000 1.009 211 V HN 0.627 nan 8.190 nan 0.000 0.426 212 E N 2.920 123.083 120.200 -0.062 0.000 2.187 212 E HA 0.606 4.957 4.350 0.001 0.000 0.268 212 E C -1.211 175.464 176.600 0.124 0.000 0.896 212 E CA -0.623 55.792 56.400 0.026 0.000 0.766 212 E CB 2.554 32.260 29.700 0.009 0.000 1.142 212 E HN 0.647 nan 8.360 nan 0.000 0.408 213 Q N 1.511 121.423 119.800 0.187 0.000 2.433 213 Q HA 0.491 4.832 4.340 0.001 0.000 0.279 213 Q C -1.537 174.635 176.000 0.286 0.000 1.105 213 Q CA -1.001 54.964 55.803 0.270 0.000 0.815 213 Q CB 2.588 31.537 28.738 0.350 0.000 1.403 213 Q HN 0.515 nan 8.270 nan 0.000 0.435 214 Y N 0.210 120.608 120.300 0.163 0.000 2.477 214 Y HA 0.463 5.014 4.550 0.001 0.000 0.347 214 Y C -1.492 174.494 175.900 0.143 0.000 0.981 214 Y CA -0.605 57.577 58.100 0.136 0.000 1.033 214 Y CB 1.973 40.496 38.460 0.105 0.000 1.245 214 Y HN 0.669 nan 8.280 nan 0.000 0.455 215 E N 5.979 125.776 120.200 -0.672 0.000 2.278 215 E HA 0.333 4.684 4.350 0.001 0.000 0.272 215 E C -1.755 174.470 176.600 -0.625 0.000 0.890 215 E CA -0.966 55.154 56.400 -0.467 0.000 0.770 215 E CB 1.610 31.208 29.700 -0.169 0.000 1.212 215 E HN 0.826 nan 8.360 nan 0.000 0.415 216 R N 2.584 122.869 120.500 -0.358 0.000 2.338 216 R HA 0.437 4.778 4.340 0.001 0.000 0.317 216 R C -1.415 174.843 176.300 -0.070 0.000 0.968 216 R CA -0.151 55.870 56.100 -0.132 0.000 0.849 216 R CB 1.835 32.164 30.300 0.050 0.000 1.128 216 R HN 0.451 nan 8.270 nan 0.000 0.448 217 T N 3.164 117.694 114.554 -0.042 0.000 3.109 217 T HA 0.314 4.664 4.350 0.001 0.000 0.311 217 T C -1.659 173.009 174.700 -0.055 0.000 1.011 217 T CA -0.590 61.473 62.100 -0.062 0.000 1.026 217 T CB 1.006 69.819 68.868 -0.092 0.000 1.047 217 T HN 0.723 nan 8.240 nan 0.000 0.448 218 E N 2.156 122.312 120.200 -0.073 0.000 2.292 218 E HA 0.591 4.941 4.350 0.001 0.000 0.272 218 E C -0.177 176.338 176.600 -0.141 0.000 0.881 218 E CA -1.205 55.140 56.400 -0.092 0.000 0.754 218 E CB 2.052 31.732 29.700 -0.034 0.000 1.201 218 E HN 0.722 nan 8.360 nan 0.000 0.425 219 G N 1.919 110.570 108.800 -0.248 0.000 2.400 219 G HA2 0.649 4.609 3.960 0.001 0.000 0.301 219 G HA3 0.649 4.609 3.960 0.001 0.000 0.301 219 G C -0.482 174.373 174.900 -0.075 0.000 1.154 219 G CA -0.331 44.646 45.100 -0.205 0.000 0.852 219 G HN 0.561 nan 8.290 nan 0.000 0.511 220 R N 0.024 120.567 120.500 0.072 0.000 2.728 220 R HA 0.358 4.698 4.340 0.001 0.000 0.274 220 R C -1.218 175.174 176.300 0.153 0.000 1.030 220 R CA -1.038 55.085 56.100 0.039 0.000 0.876 220 R CB 0.845 31.172 30.300 0.045 0.000 1.259 220 R HN 0.488 nan 8.270 nan 0.000 0.468 221 H N 0.126 119.330 119.070 0.223 0.000 2.534 221 H HA 0.179 4.735 4.556 0.000 0.000 0.364 221 H C -0.238 175.261 175.328 0.285 0.000 1.328 221 H CA -0.155 56.070 56.048 0.294 0.000 1.415 221 H CB 0.581 30.471 29.762 0.214 0.000 1.573 221 H HN 0.425 nan 8.280 nan 0.000 0.601 222 H N 1.138 120.443 119.070 0.391 0.000 2.790 222 H HA -0.025 4.531 4.556 0.001 0.000 0.358 222 H C 1.112 176.486 175.328 0.076 0.000 1.103 222 H CA -0.024 56.082 56.048 0.097 0.000 1.426 222 H CB 0.787 30.622 29.762 0.121 0.000 1.424 222 H HN 0.455 nan 8.280 nan 0.000 0.599 223 L N 3.691 124.749 121.223 -0.276 0.000 2.265 223 L HA -0.189 4.151 4.340 0.001 0.000 0.215 223 L C 1.913 179.002 176.870 0.364 0.000 1.117 223 L CA 0.490 55.327 54.840 -0.005 0.000 0.782 223 L CB -0.307 41.669 42.059 -0.139 0.000 0.914 223 L HN 0.518 nan 8.230 nan 0.000 0.441 224 F N -0.217 119.905 119.950 0.286 0.000 2.456 224 F HA 0.096 4.624 4.527 0.000 0.000 0.298 224 F C 1.510 177.383 175.800 0.121 0.000 1.104 224 F CA -0.439 57.687 58.000 0.211 0.000 1.435 224 F CB -0.758 38.385 39.000 0.237 0.000 1.078 224 F HN -0.096 nan 8.300 nan 0.000 0.546 225 L N 0.000 121.406 121.223 0.306 0.000 2.949 225 L HA 0.000 4.340 4.340 0.001 0.000 0.249 225 L CA 0.000 54.925 54.840 0.142 0.000 0.813 225 L CB 0.000 42.115 42.059 0.093 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502