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 1mm6_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEcG 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.612 176.600 0.020 0.000 0.988 4 K CA 0.000 56.294 56.287 0.012 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 5 T N 2.295 116.860 114.554 0.018 0.000 2.814 5 T HA 0.394 4.744 4.350 0.001 0.000 0.297 5 T C 0.358 175.062 174.700 0.006 0.000 0.956 5 T CA -0.276 61.845 62.100 0.034 0.000 1.123 5 T CB 0.639 69.521 68.868 0.023 0.000 0.902 5 T HN 0.533 nan 8.240 nan 0.000 0.528 6 V N 5.215 125.132 119.914 0.004 0.000 2.508 6 V HA 0.106 4.227 4.120 0.001 0.000 0.281 6 V C 0.477 176.564 176.094 -0.011 0.000 1.041 6 V CA -0.482 61.754 62.300 -0.108 0.000 1.016 6 V CB 1.007 32.573 31.823 -0.428 0.000 0.984 6 V HN 0.642 nan 8.190 nan 0.000 0.478 7 V N 6.706 126.594 119.914 -0.044 0.000 2.389 7 V HA 0.202 4.322 4.120 0.001 0.000 0.264 7 V C 0.151 176.231 176.094 -0.022 0.000 1.049 7 V CA -0.273 62.021 62.300 -0.010 0.000 0.932 7 V CB 1.278 33.087 31.823 -0.022 0.000 1.011 7 V HN 0.614 nan 8.190 nan 0.000 0.475 8 V N 4.496 124.426 119.914 0.028 0.000 2.370 8 V HA 0.322 4.442 4.120 0.001 0.000 0.279 8 V C 0.517 176.593 176.094 -0.030 0.000 1.029 8 V CA -0.183 62.116 62.300 -0.002 0.000 0.870 8 V CB 1.660 33.511 31.823 0.047 0.000 0.984 8 V HN 0.898 nan 8.190 nan 0.000 0.451 9 T N 3.933 118.451 114.554 -0.060 0.000 2.845 9 T HA 0.586 4.936 4.350 0.001 0.000 0.288 9 T C -0.186 174.451 174.700 -0.105 0.000 0.980 9 T CA 0.101 62.155 62.100 -0.077 0.000 1.071 9 T CB 1.235 70.061 68.868 -0.071 0.000 0.941 9 T HN 0.913 nan 8.240 nan 0.000 0.487 10 T N 3.525 117.993 114.554 -0.144 0.000 2.681 10 T HA 0.693 5.044 4.350 0.001 0.000 0.296 10 T C -1.694 172.871 174.700 -0.224 0.000 1.157 10 T CA -0.678 61.315 62.100 -0.179 0.000 1.025 10 T CB 1.171 69.924 68.868 -0.192 0.000 1.441 10 T HN 0.682 nan 8.240 nan 0.000 0.504 11 I N 1.309 121.726 120.570 -0.255 0.000 2.769 11 I HA 0.528 4.698 4.170 0.001 0.000 0.298 11 I C -1.128 174.867 176.117 -0.204 0.000 1.128 11 I CA -1.278 59.857 61.300 -0.275 0.000 1.031 11 I CB 1.770 39.490 38.000 -0.467 0.000 1.235 11 I HN 0.575 nan 8.210 nan 0.000 0.423 12 L N 5.917 127.049 121.223 -0.152 0.000 2.536 12 L HA 0.245 4.585 4.340 0.001 0.000 0.282 12 L C -0.669 176.181 176.870 -0.033 0.000 1.147 12 L CA 0.407 55.195 54.840 -0.086 0.000 0.936 12 L CB -0.194 41.836 42.059 -0.049 0.000 1.279 12 L HN 0.476 nan 8.230 nan 0.000 0.461 13 E N 2.055 122.257 120.200 0.002 0.000 2.281 13 E HA 0.273 4.623 4.350 0.001 0.000 0.266 13 E C -1.036 175.625 176.600 0.102 0.000 0.893 13 E CA -0.384 56.077 56.400 0.103 0.000 0.798 13 E CB 1.488 31.282 29.700 0.156 0.000 1.245 13 E HN 0.325 nan 8.360 nan 0.000 0.410 14 S N 5.818 121.518 115.700 0.000 0.000 2.549 14 S HA 0.251 4.722 4.470 0.001 0.000 0.279 14 S C -1.848 172.332 174.600 -0.699 0.000 1.321 14 S CA -0.795 57.249 58.200 -0.260 0.000 1.054 14 S CB 0.934 64.083 63.200 -0.085 0.000 0.899 14 S HN 0.512 nan 8.310 nan 0.000 0.497 15 P HA 0.184 nan 4.420 nan 0.000 0.263 15 P C -0.037 176.775 177.300 -0.813 0.000 1.448 15 P CA -0.055 62.411 63.100 -1.056 0.000 0.983 15 P CB -0.003 30.891 31.700 -1.344 0.000 1.481 16 Y N 0.225 120.285 120.300 -0.400 0.000 2.133 16 Y HA -0.025 4.525 4.550 0.000 0.000 0.287 16 Y C 1.448 177.172 175.900 -0.294 0.000 1.134 16 Y CA 1.063 59.027 58.100 -0.226 0.000 1.133 16 Y CB -0.468 37.938 38.460 -0.090 0.000 0.987 16 Y HN -0.254 nan 8.280 nan 0.000 0.502 17 V N 1.411 121.275 119.914 -0.083 0.000 2.612 17 V HA 0.365 4.485 4.120 0.001 0.000 0.301 17 V C -0.616 175.419 176.094 -0.098 0.000 1.059 17 V CA -0.867 61.352 62.300 -0.136 0.000 0.886 17 V CB 1.591 33.320 31.823 -0.156 0.000 1.007 17 V HN 0.119 nan 8.190 nan 0.000 0.426 18 M N 4.507 124.067 119.600 -0.067 0.000 2.593 18 M HA 0.656 5.137 4.480 0.001 0.000 0.290 18 M C -1.002 175.336 176.300 0.063 0.000 1.244 18 M CA -0.850 54.445 55.300 -0.009 0.000 0.857 18 M CB 2.439 35.023 32.600 -0.026 0.000 1.738 18 M HN 0.309 nan 8.290 nan 0.000 0.461 19 M N 2.003 121.606 119.600 0.005 0.000 2.188 19 M HA 0.304 4.784 4.480 0.001 0.000 0.354 19 M C -0.202 176.097 176.300 -0.001 0.000 1.342 19 M CA 0.216 55.449 55.300 -0.112 0.000 1.117 19 M CB -0.170 32.143 32.600 -0.478 0.000 1.670 19 M HN 0.537 nan 8.290 nan 0.000 0.466 20 K N 1.842 122.270 120.400 0.046 0.000 2.276 20 K HA 0.257 4.578 4.320 0.001 0.000 0.259 20 K C 0.581 177.281 176.600 0.167 0.000 1.001 20 K CA -0.141 56.210 56.287 0.107 0.000 0.927 20 K CB 0.226 32.779 32.500 0.088 0.000 0.969 20 K HN 0.668 nan 8.250 nan 0.000 0.490 21 K N 1.603 122.081 120.400 0.129 0.000 2.401 21 K HA -0.029 4.292 4.320 0.001 0.000 0.278 21 K C 0.386 177.028 176.600 0.071 0.000 1.018 21 K CA 0.351 56.706 56.287 0.112 0.000 0.981 21 K CB -0.244 32.301 32.500 0.074 0.000 0.933 21 K HN 0.842 nan 8.250 nan 0.000 0.477 22 N N -0.136 118.571 118.700 0.012 0.000 2.925 22 N HA -0.240 4.500 4.740 0.001 0.000 0.244 22 N C 0.878 176.317 175.510 -0.119 0.000 1.000 22 N CA 1.734 54.739 53.050 -0.075 0.000 0.895 22 N CB -2.027 36.441 38.487 -0.030 0.000 1.119 22 N HN 1.097 nan 8.380 nan 0.000 0.569 23 H N -0.977 118.071 119.070 -0.036 0.000 2.492 23 H HA -0.006 4.551 4.556 0.001 0.000 0.296 23 H C 1.352 176.637 175.328 -0.072 0.000 1.095 23 H CA 1.663 57.666 56.048 -0.074 0.000 1.281 23 H CB -0.140 29.564 29.762 -0.097 0.000 1.374 23 H HN 0.467 nan 8.280 nan 0.000 0.545 24 E N 0.555 120.396 120.200 -0.598 0.000 2.333 24 E HA -0.142 4.209 4.350 0.001 0.000 0.198 24 E C 1.553 178.066 176.600 -0.144 0.000 1.007 24 E CA 1.426 57.629 56.400 -0.327 0.000 0.845 24 E CB -0.090 29.406 29.700 -0.341 0.000 0.766 24 E HN 0.875 nan 8.360 nan 0.000 0.507 25 M N -1.113 118.415 119.600 -0.120 0.000 2.404 25 M HA 0.283 4.764 4.480 0.001 0.000 0.271 25 M C 0.040 176.309 176.300 -0.052 0.000 1.128 25 M CA 0.109 55.367 55.300 -0.070 0.000 0.982 25 M CB 0.491 33.055 32.600 -0.060 0.000 1.445 25 M HN -0.201 nan 8.290 nan 0.000 0.495 26 L N 1.489 122.681 121.223 -0.053 0.000 2.331 26 L HA 0.709 5.050 4.340 0.001 0.000 0.268 26 L C -0.331 176.506 176.870 -0.055 0.000 1.015 26 L CA -0.923 53.889 54.840 -0.046 0.000 0.807 26 L CB 1.611 43.644 42.059 -0.044 0.000 1.293 26 L HN 0.264 nan 8.230 nan 0.000 0.451 27 E N -0.579 119.585 120.200 -0.059 0.000 2.433 27 E HA 0.714 5.065 4.350 0.001 0.000 0.278 27 E C -0.067 176.495 176.600 -0.062 0.000 0.976 27 E CA -0.151 56.214 56.400 -0.057 0.000 0.793 27 E CB 1.238 30.918 29.700 -0.034 0.000 1.311 27 E HN 0.763 nan 8.360 nan 0.000 0.460 28 G N 1.751 110.526 108.800 -0.042 0.000 2.566 28 G HA2 -0.389 3.572 3.960 0.001 0.000 0.280 28 G HA3 -0.389 3.572 3.960 0.001 0.000 0.280 28 G C 0.491 175.395 174.900 0.006 0.000 1.225 28 G CA 0.420 45.514 45.100 -0.011 0.000 0.966 28 G HN 0.619 nan 8.290 nan 0.000 0.560 29 N N 1.110 119.829 118.700 0.032 0.000 2.381 29 N HA 0.001 4.741 4.740 0.001 0.000 0.182 29 N C 1.886 177.441 175.510 0.075 0.000 1.025 29 N CA 1.583 54.706 53.050 0.122 0.000 0.888 29 N CB -0.291 38.217 38.487 0.035 0.000 0.965 29 N HN 0.612 nan 8.380 nan 0.000 0.438 30 E N 0.522 120.716 120.200 -0.010 0.000 2.472 30 E HA -0.026 4.325 4.350 0.001 0.000 0.200 30 E C 1.583 178.134 176.600 -0.083 0.000 1.046 30 E CA 0.360 56.749 56.400 -0.019 0.000 0.871 30 E CB -0.069 29.619 29.700 -0.021 0.000 0.806 30 E HN 0.342 nan 8.360 nan 0.000 0.533 31 R N -0.627 119.720 120.500 -0.255 0.000 2.189 31 R HA 0.007 4.347 4.340 0.001 0.000 0.218 31 R C -0.030 175.988 176.300 -0.470 0.000 1.074 31 R CA 0.612 56.447 56.100 -0.441 0.000 0.991 31 R CB 0.109 29.930 30.300 -0.798 0.000 0.883 31 R HN 0.184 nan 8.270 nan 0.000 0.457 32 Y N 0.367 120.676 120.300 0.015 0.000 2.528 32 Y HA 0.330 4.880 4.550 0.001 0.000 0.335 32 Y C 0.091 175.989 175.900 -0.003 0.000 1.093 32 Y CA -1.458 56.634 58.100 -0.013 0.000 1.134 32 Y CB 1.197 39.639 38.460 -0.030 0.000 1.253 32 Y HN -0.014 nan 8.280 nan 0.000 0.478 33 E N -0.000 120.275 120.200 0.125 0.000 2.412 33 E HA 0.801 5.152 4.350 0.001 0.000 0.279 33 E C -0.769 175.636 176.600 -0.325 0.000 0.984 33 E CA -1.115 55.297 56.400 0.021 0.000 0.788 33 E CB 2.517 32.324 29.700 0.178 0.000 1.277 33 E HN 0.940 nan 8.360 nan 0.000 0.455 34 G N 0.344 108.597 108.800 -0.912 0.000 2.368 34 G HA2 -0.100 3.861 3.960 0.001 0.000 0.302 34 G HA3 -0.100 3.861 3.960 0.001 0.000 0.302 34 G C -0.698 173.270 174.900 -1.553 0.000 1.329 34 G CA -0.306 43.798 45.100 -1.661 0.000 0.935 34 G HN 0.609 nan 8.290 nan 0.000 0.590 35 Y N -0.062 119.354 120.300 -1.474 0.000 2.145 35 Y HA -0.075 4.476 4.550 0.000 0.000 0.286 35 Y C 2.907 178.677 175.900 -0.217 0.000 1.145 35 Y CA 3.003 60.734 58.100 -0.615 0.000 1.148 35 Y CB -0.345 38.064 38.460 -0.086 0.000 0.981 35 Y HN 0.519 nan 8.280 nan 0.000 0.507 36 C N -0.831 118.511 119.300 0.069 0.000 2.481 36 C HA -0.019 4.442 4.460 0.001 0.000 0.275 36 C C 2.690 177.605 174.990 -0.125 0.000 1.419 36 C CA 0.658 59.671 59.018 -0.007 0.000 1.773 36 C CB -1.183 26.598 27.740 0.069 0.000 1.862 36 C HN 0.493 nan 8.230 nan 0.000 0.530 37 V N 1.040 120.866 119.914 -0.147 0.000 2.323 37 V HA -0.140 3.980 4.120 0.001 0.000 0.244 37 V C 2.101 178.171 176.094 -0.039 0.000 1.041 37 V CA 2.047 64.310 62.300 -0.062 0.000 1.025 37 V CB -0.573 31.228 31.823 -0.036 0.000 0.656 37 V HN 0.406 nan 8.190 nan 0.000 0.451 38 D N 0.054 120.415 120.400 -0.066 0.000 2.117 38 D HA -0.139 4.502 4.640 0.001 0.000 0.197 38 D C 1.948 178.177 176.300 -0.119 0.000 0.987 38 D CA 1.034 55.025 54.000 -0.015 0.000 0.829 38 D CB -0.318 40.531 40.800 0.082 0.000 0.961 38 D HN 0.294 nan 8.370 nan 0.000 0.460 39 L N 1.069 122.141 121.223 -0.251 0.000 2.012 39 L HA -0.113 4.228 4.340 0.001 0.000 0.210 39 L C 2.132 178.860 176.870 -0.236 0.000 1.073 39 L CA 1.862 56.521 54.840 -0.302 0.000 0.748 39 L CB -0.940 40.856 42.059 -0.438 0.000 0.891 39 L HN -0.010 nan 8.230 nan 0.000 0.431 40 A N -0.464 122.217 122.820 -0.231 0.000 1.883 40 A HA -0.194 4.127 4.320 0.001 0.000 0.217 40 A C 2.473 179.815 177.584 -0.403 0.000 1.186 40 A CA 2.234 54.070 52.037 -0.335 0.000 0.624 40 A CB -1.299 17.506 19.000 -0.327 0.000 0.822 40 A HN 0.606 nan 8.150 nan 0.000 0.444 41 A N -0.645 122.077 122.820 -0.163 0.000 1.883 41 A HA -0.181 4.140 4.320 0.001 0.000 0.217 41 A C 1.986 179.518 177.584 -0.087 0.000 1.186 41 A CA 1.815 53.838 52.037 -0.024 0.000 0.624 41 A CB -0.466 18.584 19.000 0.083 0.000 0.822 41 A HN 0.480 nan 8.150 nan 0.000 0.444 42 E N -0.095 120.059 120.200 -0.076 0.000 2.051 42 E HA -0.146 4.204 4.350 0.001 0.000 0.192 42 E C 2.109 178.710 176.600 0.002 0.000 0.991 42 E CA 0.956 57.355 56.400 -0.001 0.000 0.799 42 E CB -0.390 29.311 29.700 0.002 0.000 0.748 42 E HN 0.560 nan 8.360 nan 0.000 0.449 43 I N 1.174 121.669 120.570 -0.125 0.000 2.142 43 I HA -0.236 3.934 4.170 0.001 0.000 0.240 43 I C 2.481 178.380 176.117 -0.363 0.000 1.078 43 I CA 1.234 62.444 61.300 -0.150 0.000 1.343 43 I CB -1.567 36.358 38.000 -0.126 0.000 1.046 43 I HN -0.040 nan 8.210 nan 0.000 0.405 44 A N 0.839 123.278 122.820 -0.635 0.000 1.908 44 A HA -0.283 4.038 4.320 0.001 0.000 0.218 44 A C 2.475 179.672 177.584 -0.644 0.000 1.181 44 A CA 2.242 53.566 52.037 -1.189 0.000 0.627 44 A CB -0.696 17.877 19.000 -0.712 0.000 0.818 44 A HN 0.455 nan 8.150 nan 0.000 0.445 45 K N -1.317 118.890 120.400 -0.322 0.000 2.032 45 K HA -0.229 4.091 4.320 0.001 0.000 0.209 45 K C 1.952 178.380 176.600 -0.287 0.000 1.048 45 K CA 1.700 57.839 56.287 -0.247 0.000 0.927 45 K CB -0.355 32.024 32.500 -0.202 0.000 0.712 45 K HN 0.672 nan 8.250 nan 0.000 0.441 46 H N -0.801 118.159 119.070 -0.185 0.000 2.462 46 H HA -0.026 4.531 4.556 0.001 0.000 0.292 46 H C 1.893 177.148 175.328 -0.121 0.000 1.049 46 H CA 1.294 57.268 56.048 -0.123 0.000 1.334 46 H CB 0.156 29.862 29.762 -0.093 0.000 1.404 46 H HN 0.335 nan 8.280 nan 0.000 0.544 47 C N -0.206 119.027 119.300 -0.112 0.000 2.799 47 C HA 0.261 4.721 4.460 0.001 0.000 0.267 47 C C 1.539 176.498 174.990 -0.053 0.000 1.257 47 C CA 0.517 59.504 59.018 -0.051 0.000 1.702 47 C CB -0.467 27.298 27.740 0.041 0.000 1.934 47 C HN 0.771 nan 8.230 nan 0.000 0.594 48 G N 1.982 110.676 108.800 -0.177 0.000 2.298 48 G HA2 -0.222 3.738 3.960 0.001 0.000 0.287 48 G HA3 -0.222 3.738 3.960 0.001 0.000 0.287 48 G C -0.384 174.540 174.900 0.040 0.000 1.075 48 G CA 0.545 45.598 45.100 -0.078 0.000 0.960 48 G HN 0.777 nan 8.290 nan 0.000 0.502 49 F N -2.513 117.469 119.950 0.054 0.000 2.588 49 F HA 0.941 5.468 4.527 0.001 0.000 0.310 49 F C -0.200 175.686 175.800 0.142 0.000 1.082 49 F CA -1.999 56.045 58.000 0.073 0.000 0.929 49 F CB 0.712 39.747 39.000 0.058 0.000 1.254 49 F HN 0.409 nan 8.300 nan 0.000 0.455 50 K N 1.486 122.148 120.400 0.436 0.000 2.144 50 K HA 0.718 5.038 4.320 0.001 0.000 0.270 50 K C -1.596 175.279 176.600 0.458 0.000 1.005 50 K CA 0.055 56.534 56.287 0.319 0.000 0.932 50 K CB 0.554 33.131 32.500 0.128 0.000 1.021 50 K HN 1.090 nan 8.250 nan 0.000 0.462 51 Y N -1.748 118.678 120.300 0.209 0.000 2.625 51 Y HA 0.710 5.260 4.550 0.001 0.000 0.338 51 Y C -0.534 175.421 175.900 0.092 0.000 1.123 51 Y CA -1.625 56.572 58.100 0.161 0.000 1.046 51 Y CB 1.825 40.444 38.460 0.265 0.000 1.299 51 Y HN 0.546 nan 8.280 nan 0.000 0.464 52 K N 2.934 123.409 120.400 0.125 0.000 2.507 52 K HA 0.513 4.833 4.320 0.001 0.000 0.252 52 K C -1.802 174.884 176.600 0.143 0.000 0.943 52 K CA -0.571 55.743 56.287 0.046 0.000 0.808 52 K CB 1.225 33.740 32.500 0.026 0.000 1.142 52 K HN 0.918 nan 8.250 nan 0.000 0.426 53 L N 3.682 125.002 121.223 0.161 0.000 2.367 53 L HA 0.283 4.624 4.340 0.001 0.000 0.275 53 L C 0.356 177.250 176.870 0.039 0.000 1.129 53 L CA -0.149 54.757 54.840 0.109 0.000 0.839 53 L CB 1.134 43.250 42.059 0.096 0.000 1.133 53 L HN 0.750 nan 8.230 nan 0.000 0.453 54 T N 0.693 115.223 114.554 -0.040 0.000 2.916 54 T HA 0.555 4.905 4.350 0.001 0.000 0.298 54 T C -0.432 174.195 174.700 -0.122 0.000 1.031 54 T CA -0.866 61.210 62.100 -0.040 0.000 0.993 54 T CB 1.673 70.536 68.868 -0.008 0.000 1.045 54 T HN 0.156 nan 8.240 nan 0.000 0.454 55 I N 3.255 123.754 120.570 -0.119 0.000 2.416 55 I HA 0.204 4.375 4.170 0.001 0.000 0.288 55 I C 1.168 177.232 176.117 -0.088 0.000 1.051 55 I CA -0.967 60.246 61.300 -0.144 0.000 1.375 55 I CB 1.135 39.069 38.000 -0.109 0.000 1.407 55 I HN 0.688 nan 8.210 nan 0.000 0.516 56 V N 7.862 127.712 119.914 -0.107 0.000 2.625 56 V HA -0.014 4.106 4.120 0.001 0.000 0.305 56 V C 1.657 177.723 176.094 -0.048 0.000 1.055 56 V CA 1.019 63.272 62.300 -0.077 0.000 1.209 56 V CB 0.806 32.566 31.823 -0.105 0.000 0.877 56 V HN 1.050 nan 8.190 nan 0.000 0.489 57 G N 5.323 114.109 108.800 -0.024 0.000 2.553 57 G HA2 -0.304 3.657 3.960 0.001 0.000 0.218 57 G HA3 -0.304 3.657 3.960 0.001 0.000 0.218 57 G C 0.874 175.769 174.900 -0.008 0.000 1.195 57 G CA 1.034 46.128 45.100 -0.011 0.000 0.779 57 G HN 1.061 nan 8.290 nan 0.000 0.577 58 D N -0.188 120.210 120.400 -0.004 0.000 2.328 58 D HA 0.239 4.880 4.640 0.001 0.000 0.226 58 D C 1.702 178.001 176.300 -0.001 0.000 1.066 58 D CA 0.547 54.550 54.000 0.004 0.000 0.861 58 D CB -0.760 40.050 40.800 0.017 0.000 0.912 58 D HN 0.580 nan 8.370 nan 0.000 0.521 59 G N 0.212 108.997 108.800 -0.026 0.000 2.233 59 G HA2 -0.363 3.597 3.960 0.001 0.000 0.270 59 G HA3 -0.363 3.597 3.960 0.001 0.000 0.270 59 G C 0.128 175.000 174.900 -0.048 0.000 1.011 59 G CA 0.725 45.797 45.100 -0.046 0.000 0.762 59 G HN 0.512 nan 8.290 nan 0.000 0.511 60 K N -1.858 118.524 120.400 -0.030 0.000 2.185 60 K HA 0.602 4.923 4.320 0.001 0.000 0.240 60 K C 0.669 177.250 176.600 -0.030 0.000 0.983 60 K CA -1.064 55.240 56.287 0.028 0.000 0.873 60 K CB 1.053 33.607 32.500 0.089 0.000 1.118 60 K HN 0.002 nan 8.250 nan 0.000 0.441 61 Y N 0.376 120.709 120.300 0.056 0.000 2.206 61 Y HA 0.083 4.633 4.550 0.001 0.000 0.292 61 Y C 1.058 177.016 175.900 0.097 0.000 1.123 61 Y CA 1.155 59.287 58.100 0.053 0.000 1.142 61 Y CB 0.565 39.054 38.460 0.048 0.000 1.006 61 Y HN 0.788 nan 8.280 nan 0.000 0.518 62 G N -0.591 108.389 108.800 0.301 0.000 2.414 62 G HA2 0.464 4.424 3.960 0.001 0.000 0.213 62 G HA3 0.464 4.424 3.960 0.001 0.000 0.213 62 G C -1.592 173.545 174.900 0.394 0.000 1.444 62 G CA -0.511 44.786 45.100 0.328 0.000 1.076 62 G HN 0.419 nan 8.290 nan 0.000 0.638 63 A N 2.543 125.551 122.820 0.314 0.000 2.527 63 A HA 0.958 5.278 4.320 0.001 0.000 0.293 63 A C -0.199 177.217 177.584 -0.279 0.000 1.117 63 A CA -0.854 51.238 52.037 0.093 0.000 0.723 63 A CB 1.849 20.861 19.000 0.021 0.000 1.313 63 A HN 1.031 nan 8.150 nan 0.000 0.411 64 R N 1.368 121.405 120.500 -0.772 0.000 2.295 64 R HA 0.223 4.563 4.340 0.001 0.000 0.324 64 R C -1.150 174.856 176.300 -0.490 0.000 0.968 64 R CA -0.486 54.963 56.100 -1.085 0.000 0.837 64 R CB 0.805 30.134 30.300 -1.619 0.000 1.133 64 R HN 0.858 nan 8.270 nan 0.000 0.450 65 D N 3.708 123.908 120.400 -0.334 0.000 2.401 65 D HA -0.006 4.635 4.640 0.001 0.000 0.254 65 D C 0.859 177.057 176.300 -0.170 0.000 1.192 65 D CA 0.258 54.147 54.000 -0.185 0.000 0.885 65 D CB 1.473 42.203 40.800 -0.117 0.000 1.147 65 D HN 0.697 nan 8.370 nan 0.000 0.478 66 A N 4.957 127.701 122.820 -0.128 0.000 1.986 66 A HA -0.216 4.104 4.320 0.001 0.000 0.220 66 A C 1.597 179.140 177.584 -0.069 0.000 1.171 66 A CA 1.412 53.392 52.037 -0.095 0.000 0.640 66 A CB -0.015 18.949 19.000 -0.060 0.000 0.811 66 A HN 0.668 nan 8.150 nan 0.000 0.451 67 D N -0.610 119.754 120.400 -0.059 0.000 2.196 67 D HA -0.086 4.554 4.640 0.001 0.000 0.228 67 D C 2.300 178.576 176.300 -0.041 0.000 1.028 67 D CA 2.240 56.216 54.000 -0.041 0.000 0.924 67 D CB -1.147 39.634 40.800 -0.032 0.000 1.025 67 D HN 0.526 nan 8.370 nan 0.000 0.438 68 T N -0.693 113.836 114.554 -0.042 0.000 2.897 68 T HA -0.157 4.194 4.350 0.001 0.000 0.271 68 T C 0.935 175.616 174.700 -0.033 0.000 1.084 68 T CA 1.125 63.207 62.100 -0.031 0.000 1.123 68 T CB -0.265 68.584 68.868 -0.031 0.000 0.865 68 T HN 0.243 nan 8.240 nan 0.000 0.496 69 K N 0.329 120.684 120.400 -0.074 0.000 3.160 69 K HA -0.129 4.191 4.320 0.001 0.000 0.280 69 K C -0.363 176.183 176.600 -0.091 0.000 1.154 69 K CA 0.507 56.730 56.287 -0.108 0.000 0.822 69 K CB -2.059 30.414 32.500 -0.046 0.000 1.239 69 K HN 0.577 nan 8.250 nan 0.000 0.489 70 I N 0.058 120.587 120.570 -0.068 0.000 2.488 70 I HA 0.245 4.416 4.170 0.001 0.000 0.299 70 I C 0.449 176.568 176.117 0.004 0.000 0.984 70 I CA -0.679 60.665 61.300 0.073 0.000 1.250 70 I CB 0.676 38.705 38.000 0.047 0.000 1.389 70 I HN -0.012 nan 8.210 nan 0.000 0.488 71 W N 5.017 126.472 121.300 0.258 0.000 2.390 71 W HA 0.267 4.927 4.660 0.000 0.000 0.312 71 W C 0.282 176.919 176.519 0.196 0.000 1.123 71 W CA -0.165 57.293 57.345 0.189 0.000 1.202 71 W CB 0.855 30.392 29.460 0.128 0.000 1.251 71 W HN 0.503 nan 8.180 nan 0.000 0.511 72 N N 1.507 120.405 118.700 0.330 0.000 2.776 72 N HA 0.786 5.526 4.740 0.001 0.000 0.319 72 N C 0.668 176.309 175.510 0.218 0.000 1.316 72 N CA 0.045 53.225 53.050 0.216 0.000 0.890 72 N CB -0.287 38.270 38.487 0.116 0.000 1.165 72 N HN 0.668 nan 8.380 nan 0.000 0.596 73 G N -0.707 108.172 108.800 0.133 0.000 2.633 73 G HA2 -0.326 3.635 3.960 0.001 0.000 0.263 73 G HA3 -0.326 3.635 3.960 0.001 0.000 0.263 73 G C 0.696 175.638 174.900 0.070 0.000 1.310 73 G CA 0.637 45.791 45.100 0.090 0.000 0.914 73 G HN 0.684 nan 8.290 nan 0.000 0.569 74 M N -0.682 118.928 119.600 0.017 0.000 2.149 74 M HA -0.127 4.354 4.480 0.001 0.000 0.261 74 M C 2.788 179.085 176.300 -0.006 0.000 1.064 74 M CA 2.046 57.336 55.300 -0.016 0.000 1.102 74 M CB -0.570 31.995 32.600 -0.058 0.000 1.369 74 M HN 0.382 nan 8.290 nan 0.000 0.408 75 V N 0.215 120.148 119.914 0.032 0.000 2.332 75 V HA -0.214 3.906 4.120 0.001 0.000 0.248 75 V C 2.583 178.645 176.094 -0.054 0.000 1.055 75 V CA 2.221 64.481 62.300 -0.066 0.000 1.038 75 V CB -1.690 30.108 31.823 -0.041 0.000 0.651 75 V HN 0.632 nan 8.190 nan 0.000 0.450 76 G N -0.538 108.356 108.800 0.156 0.000 2.418 76 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 76 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 76 G C 1.445 176.487 174.900 0.236 0.000 1.158 76 G CA 0.818 46.099 45.100 0.301 0.000 0.771 76 G HN 0.581 nan 8.290 nan 0.000 0.545 77 E N -0.034 120.240 120.200 0.123 0.000 2.204 77 E HA -0.030 4.321 4.350 0.001 0.000 0.195 77 E C 2.511 179.112 176.600 0.002 0.000 0.990 77 E CA 0.380 56.826 56.400 0.077 0.000 0.821 77 E CB -0.111 29.604 29.700 0.025 0.000 0.750 77 E HN 0.420 nan 8.360 nan 0.000 0.477 78 L N 0.189 121.366 121.223 -0.076 0.000 2.068 78 L HA -0.116 4.224 4.340 0.001 0.000 0.204 78 L C 2.479 179.230 176.870 -0.198 0.000 1.076 78 L CA 0.500 55.253 54.840 -0.146 0.000 0.753 78 L CB -0.349 41.585 42.059 -0.208 0.000 0.910 78 L HN 0.010 nan 8.230 nan 0.000 0.439 79 V N -0.802 118.932 119.914 -0.299 0.000 2.332 79 V HA -0.310 3.811 4.120 0.001 0.000 0.248 79 V C 1.723 177.500 176.094 -0.528 0.000 1.055 79 V CA 1.850 63.855 62.300 -0.491 0.000 1.038 79 V CB -0.647 30.738 31.823 -0.729 0.000 0.651 79 V HN 0.383 nan 8.190 nan 0.000 0.450 80 Y N 0.077 120.357 120.300 -0.032 0.000 2.493 80 Y HA 0.464 5.015 4.550 0.001 0.000 0.275 80 Y C 1.785 177.670 175.900 -0.025 0.000 1.183 80 Y CA 0.197 58.289 58.100 -0.013 0.000 1.258 80 Y CB -0.145 38.321 38.460 0.010 0.000 1.108 80 Y HN 0.299 nan 8.280 nan 0.000 0.521 81 G N 0.143 108.956 108.800 0.021 0.000 2.153 81 G HA2 -0.314 3.647 3.960 0.001 0.000 0.252 81 G HA3 -0.314 3.647 3.960 0.001 0.000 0.252 81 G C 1.329 176.238 174.900 0.015 0.000 0.994 81 G CA 0.477 45.579 45.100 0.002 0.000 0.698 81 G HN 0.243 nan 8.290 nan 0.000 0.521 82 K N -0.282 120.140 120.400 0.036 0.000 2.296 82 K HA 0.462 4.783 4.320 0.001 0.000 0.200 82 K C 1.246 177.842 176.600 -0.006 0.000 1.048 82 K CA 1.314 57.615 56.287 0.024 0.000 0.966 82 K CB 0.156 32.682 32.500 0.043 0.000 0.754 82 K HN 1.148 nan 8.250 nan 0.000 0.466 83 A N 0.661 123.466 122.820 -0.026 0.000 2.515 83 A HA 0.433 4.754 4.320 0.001 0.000 0.296 83 A C -0.443 177.095 177.584 -0.077 0.000 1.094 83 A CA -0.672 51.336 52.037 -0.049 0.000 0.718 83 A CB 1.224 20.193 19.000 -0.052 0.000 1.307 83 A HN -0.051 nan 8.150 nan 0.000 0.408 84 D N -0.010 120.333 120.400 -0.095 0.000 2.366 84 D HA 0.216 4.856 4.640 0.001 0.000 0.205 84 D C 0.094 176.304 176.300 -0.150 0.000 1.022 84 D CA 1.086 55.010 54.000 -0.128 0.000 0.868 84 D CB 0.811 41.518 40.800 -0.155 0.000 0.953 84 D HN 0.478 nan 8.370 nan 0.000 0.514 85 I N -0.412 120.077 120.570 -0.135 0.000 2.882 85 I HA 0.420 4.590 4.170 0.001 0.000 0.298 85 I C -2.082 173.975 176.117 -0.100 0.000 1.462 85 I CA -0.823 60.399 61.300 -0.130 0.000 1.000 85 I CB 2.140 40.053 38.000 -0.145 0.000 1.340 85 I HN -0.205 nan 8.210 nan 0.000 0.462 86 A N 7.474 130.241 122.820 -0.090 0.000 2.304 86 A HA 0.786 5.107 4.320 0.001 0.000 0.314 86 A C -1.071 176.499 177.584 -0.024 0.000 1.187 86 A CA -0.386 51.612 52.037 -0.065 0.000 0.810 86 A CB 0.674 19.632 19.000 -0.069 0.000 1.183 86 A HN 0.547 nan 8.150 nan 0.000 0.487 87 I N 2.715 123.260 120.570 -0.042 0.000 2.502 87 I HA 0.576 4.746 4.170 0.001 0.000 0.276 87 I C 0.237 176.328 176.117 -0.044 0.000 1.057 87 I CA 0.124 61.396 61.300 -0.046 0.000 1.163 87 I CB 1.011 38.948 38.000 -0.106 0.000 1.288 87 I HN 0.791 nan 8.210 nan 0.000 0.479 88 A N 7.166 130.003 122.820 0.028 0.000 2.536 88 A HA 0.724 5.045 4.320 0.001 0.000 0.293 88 A C -2.759 174.799 177.584 -0.043 0.000 1.119 88 A CA -0.912 51.105 52.037 -0.034 0.000 0.654 88 A CB 1.219 20.145 19.000 -0.123 0.000 1.291 88 A HN 0.286 nan 8.150 nan 0.000 0.439 89 P HA 0.254 nan 4.420 nan 0.000 0.231 89 P C -0.792 176.058 177.300 -0.750 0.000 1.756 89 P CA 0.196 62.554 63.100 -1.238 0.000 0.990 89 P CB -0.458 30.161 31.700 -1.802 0.000 1.973 90 L N 1.995 123.100 121.223 -0.196 0.000 2.260 90 L HA 0.299 4.640 4.340 0.001 0.000 0.289 90 L C 0.131 177.090 176.870 0.147 0.000 1.057 90 L CA 0.161 55.074 54.840 0.122 0.000 0.811 90 L CB 0.738 42.962 42.059 0.275 0.000 1.184 90 L HN -0.047 nan 8.230 nan 0.000 0.429 91 T N 6.422 121.044 114.554 0.113 0.000 2.834 91 T HA 0.320 4.670 4.350 0.001 0.000 0.298 91 T C 0.564 175.094 174.700 -0.284 0.000 0.966 91 T CA -0.027 62.078 62.100 0.009 0.000 1.141 91 T CB -0.024 68.832 68.868 -0.020 0.000 0.905 91 T HN 0.398 nan 8.240 nan 0.000 0.535 92 I N 4.610 124.840 120.570 -0.568 0.000 2.505 92 I HA 0.188 4.358 4.170 0.001 0.000 0.287 92 I C 1.140 176.973 176.117 -0.473 0.000 1.104 92 I CA 0.096 60.785 61.300 -1.017 0.000 1.387 92 I CB 0.072 37.584 38.000 -0.813 0.000 1.404 92 I HN 0.733 nan 8.210 nan 0.000 0.528 93 T N 2.744 117.107 114.554 -0.318 0.000 2.883 93 T HA 0.323 4.674 4.350 0.001 0.000 0.296 93 T C 0.429 175.123 174.700 -0.010 0.000 1.117 93 T CA -0.899 61.140 62.100 -0.101 0.000 1.006 93 T CB 1.762 70.622 68.868 -0.013 0.000 1.191 93 T HN 0.345 nan 8.240 nan 0.000 0.508 94 L N 2.334 123.561 121.223 0.006 0.000 1.994 94 L HA -0.008 4.333 4.340 0.001 0.000 0.208 94 L C 2.731 179.649 176.870 0.081 0.000 1.071 94 L CA 2.590 57.451 54.840 0.034 0.000 0.745 94 L CB -0.992 41.078 42.059 0.017 0.000 0.892 94 L HN 0.792 nan 8.230 nan 0.000 0.431 95 V N -2.299 117.684 119.914 0.116 0.000 2.392 95 V HA -0.249 3.872 4.120 0.001 0.000 0.249 95 V C 2.577 178.799 176.094 0.213 0.000 1.059 95 V CA 1.979 64.401 62.300 0.203 0.000 1.051 95 V CB -1.075 30.913 31.823 0.274 0.000 0.658 95 V HN 0.474 nan 8.190 nan 0.000 0.455 96 R N 0.267 120.869 120.500 0.170 0.000 2.073 96 R HA -0.069 4.271 4.340 0.001 0.000 0.229 96 R C 2.428 178.763 176.300 0.059 0.000 1.120 96 R CA 1.448 57.575 56.100 0.045 0.000 0.967 96 R CB -0.399 30.063 30.300 0.271 0.000 0.862 96 R HN 0.571 nan 8.270 nan 0.000 0.436 97 E N 1.323 121.645 120.200 0.203 0.000 2.267 97 E HA -0.194 4.157 4.350 0.001 0.000 0.197 97 E C 1.102 177.725 176.600 0.039 0.000 0.998 97 E CA 1.334 57.841 56.400 0.179 0.000 0.830 97 E CB 0.073 29.868 29.700 0.158 0.000 0.751 97 E HN 0.327 nan 8.360 nan 0.000 0.491 98 E N -1.071 119.141 120.200 0.020 0.000 2.427 98 E HA -0.060 4.291 4.350 0.001 0.000 0.196 98 E C 1.534 178.098 176.600 -0.060 0.000 1.028 98 E CA 0.943 57.344 56.400 0.002 0.000 0.864 98 E CB 0.452 30.182 29.700 0.050 0.000 0.813 98 E HN 0.362 nan 8.360 nan 0.000 0.514 99 V N -1.917 117.900 119.914 -0.162 0.000 3.562 99 V HA 0.294 4.414 4.120 0.001 0.000 0.270 99 V C 0.571 176.470 176.094 -0.324 0.000 1.418 99 V CA -0.397 61.740 62.300 -0.271 0.000 1.033 99 V CB -0.129 31.407 31.823 -0.479 0.000 0.820 99 V HN 0.106 nan 8.190 nan 0.000 0.441 100 I N -2.601 117.773 120.570 -0.327 0.000 3.074 100 I HA 0.731 4.902 4.170 0.001 0.000 0.310 100 I C -1.593 174.325 176.117 -0.331 0.000 1.153 100 I CA -0.785 60.291 61.300 -0.373 0.000 0.993 100 I CB 2.313 39.995 38.000 -0.530 0.000 1.237 100 I HN -0.185 nan 8.210 nan 0.000 0.443 101 D N 2.164 122.370 120.400 -0.323 0.000 2.193 101 D HA 0.544 5.185 4.640 0.001 0.000 0.249 101 D C -1.320 174.788 176.300 -0.319 0.000 1.034 101 D CA 0.290 54.167 54.000 -0.206 0.000 0.902 101 D CB 2.000 42.731 40.800 -0.115 0.000 1.182 101 D HN 0.295 nan 8.370 nan 0.000 0.436 102 F N 0.354 120.288 119.950 -0.027 0.000 2.540 102 F HA 0.205 4.732 4.527 0.001 0.000 0.317 102 F C 0.947 176.756 175.800 0.014 0.000 1.104 102 F CA -0.792 57.206 58.000 -0.002 0.000 0.913 102 F CB 1.639 40.635 39.000 -0.007 0.000 1.170 102 F HN 0.143 nan 8.300 nan 0.000 0.450 103 S N 2.421 118.275 115.700 0.258 0.000 2.634 103 S HA 0.429 4.899 4.470 0.001 0.000 0.261 103 S C -0.069 174.628 174.600 0.162 0.000 1.271 103 S CA -1.007 57.296 58.200 0.172 0.000 0.985 103 S CB 0.629 63.932 63.200 0.173 0.000 0.968 103 S HN 0.397 nan 8.310 nan 0.000 0.568 104 K N 1.928 122.393 120.400 0.108 0.000 2.319 104 K HA 0.265 4.586 4.320 0.001 0.000 0.265 104 K C -2.289 174.360 176.600 0.081 0.000 1.000 104 K CA -1.784 54.542 56.287 0.066 0.000 0.943 104 K CB -0.376 32.152 32.500 0.046 0.000 0.950 104 K HN 0.551 nan 8.250 nan 0.000 0.485 105 P HA -0.050 nan 4.420 nan 0.000 0.266 105 P C 0.047 177.360 177.300 0.021 0.000 1.195 105 P CA 0.217 63.272 63.100 -0.074 0.000 0.768 105 P CB 0.135 31.732 31.700 -0.172 0.000 0.838 106 F N 0.830 120.834 119.950 0.091 0.000 2.678 106 F HA 0.544 5.072 4.527 0.001 0.000 0.305 106 F C 0.456 176.331 175.800 0.125 0.000 1.090 106 F CA -0.575 57.499 58.000 0.124 0.000 1.272 106 F CB 0.245 39.357 39.000 0.187 0.000 1.060 106 F HN 0.127 nan 8.300 nan 0.000 0.576 107 M N 0.519 119.952 119.600 -0.280 0.000 2.414 107 M HA 0.477 4.958 4.480 0.001 0.000 0.287 107 M C -1.558 174.493 176.300 -0.416 0.000 1.181 107 M CA -0.268 54.886 55.300 -0.244 0.000 0.933 107 M CB 2.111 34.613 32.600 -0.163 0.000 1.732 107 M HN -0.088 nan 8.290 nan 0.000 0.486 108 S N 4.711 120.213 115.700 -0.331 0.000 2.608 108 S HA 0.931 5.401 4.470 0.001 0.000 0.291 108 S C -1.051 173.308 174.600 -0.401 0.000 1.146 108 S CA -0.787 57.206 58.200 -0.345 0.000 1.043 108 S CB 1.621 64.690 63.200 -0.220 0.000 1.037 108 S HN 0.618 nan 8.310 nan 0.000 0.520 109 L N -1.215 119.768 121.223 -0.400 0.000 3.041 109 L HA 0.985 5.326 4.340 0.001 0.000 0.278 109 L C -0.683 176.009 176.870 -0.297 0.000 1.051 109 L CA -0.724 53.903 54.840 -0.354 0.000 0.957 109 L CB 0.910 42.677 42.059 -0.487 0.000 1.538 109 L HN 0.828 nan 8.230 nan 0.000 0.393 110 G N 0.076 108.726 108.800 -0.251 0.000 2.703 110 G HA2 0.576 4.537 3.960 0.001 0.000 0.294 110 G HA3 0.576 4.537 3.960 0.001 0.000 0.294 110 G C -1.222 173.521 174.900 -0.261 0.000 1.451 110 G CA -0.784 44.158 45.100 -0.263 0.000 0.869 110 G HN 0.690 nan 8.290 nan 0.000 0.516 111 I N 1.664 122.010 120.570 -0.373 0.000 2.710 111 I HA 0.291 4.461 4.170 0.001 0.000 0.286 111 I C 0.998 176.974 176.117 -0.235 0.000 1.181 111 I CA 0.547 61.632 61.300 -0.358 0.000 1.430 111 I CB 0.942 38.564 38.000 -0.630 0.000 1.367 111 I HN 0.625 nan 8.210 nan 0.000 0.577 112 S N 6.203 121.816 115.700 -0.144 0.000 2.720 112 S HA 0.711 5.182 4.470 0.001 0.000 0.287 112 S C -0.770 173.798 174.600 -0.054 0.000 1.168 112 S CA -0.991 57.163 58.200 -0.078 0.000 0.832 112 S CB 1.776 64.950 63.200 -0.044 0.000 1.166 112 S HN 0.402 nan 8.310 nan 0.000 0.493 113 I N 1.430 121.985 120.570 -0.026 0.000 2.404 113 I HA 0.423 4.593 4.170 0.001 0.000 0.293 113 I C -0.426 175.695 176.117 0.006 0.000 0.992 113 I CA -0.522 60.764 61.300 -0.023 0.000 1.149 113 I CB 1.774 39.757 38.000 -0.029 0.000 1.315 113 I HN 0.630 nan 8.210 nan 0.000 0.446 114 M N 8.548 128.165 119.600 0.028 0.000 2.227 114 M HA 0.628 5.109 4.480 0.001 0.000 0.335 114 M C -1.260 175.080 176.300 0.066 0.000 1.053 114 M CA -0.545 54.801 55.300 0.076 0.000 0.973 114 M CB 1.491 34.185 32.600 0.156 0.000 1.623 114 M HN 0.624 nan 8.290 nan 0.000 0.434 115 I N 1.127 121.729 120.570 0.053 0.000 2.892 115 I HA 0.639 4.809 4.170 0.001 0.000 0.306 115 I C -1.049 175.101 176.117 0.054 0.000 1.078 115 I CA -1.192 60.133 61.300 0.043 0.000 1.032 115 I CB 1.868 39.878 38.000 0.018 0.000 1.229 115 I HN 0.608 nan 8.210 nan 0.000 0.435 116 K N 3.407 123.841 120.400 0.057 0.000 2.368 116 K HA 0.213 4.534 4.320 0.001 0.000 0.282 116 K C -0.423 176.201 176.600 0.039 0.000 1.035 116 K CA 0.063 56.383 56.287 0.054 0.000 0.973 116 K CB 0.583 33.119 32.500 0.060 0.000 0.957 116 K HN 0.578 nan 8.250 nan 0.000 0.474 117 K N 2.599 123.019 120.400 0.034 0.000 2.530 117 K HA -0.001 4.320 4.320 0.001 0.000 0.280 117 K C 0.812 177.426 176.600 0.023 0.000 1.004 117 K CA 1.318 57.621 56.287 0.026 0.000 1.071 117 K CB 0.073 32.587 32.500 0.023 0.000 0.876 117 K HN 0.938 nan 8.250 nan 0.000 0.487 118 G N 2.169 110.981 108.800 0.019 0.000 2.213 118 G HA2 -0.249 3.711 3.960 0.001 0.000 0.236 118 G HA3 -0.249 3.711 3.960 0.001 0.000 0.236 118 G C 0.255 175.163 174.900 0.015 0.000 0.991 118 G CA 0.045 45.155 45.100 0.016 0.000 0.629 118 G HN 0.589 nan 8.290 nan 0.000 0.517 119 T N 2.969 117.533 114.554 0.017 0.000 2.928 119 T HA 0.412 4.762 4.350 0.001 0.000 0.305 119 T C -1.707 172.996 174.700 0.004 0.000 1.035 119 T CA 0.202 62.310 62.100 0.013 0.000 1.145 119 T CB 1.279 70.156 68.868 0.016 0.000 0.963 119 T HN 0.069 nan 8.240 nan 0.000 0.545 120 P HA 0.247 nan 4.420 nan 0.000 0.238 120 P C -0.796 176.494 177.300 -0.015 0.000 1.714 120 P CA 0.156 63.253 63.100 -0.005 0.000 0.908 120 P CB -0.231 31.466 31.700 -0.004 0.000 1.893 121 I N 0.605 121.164 120.570 -0.018 0.000 2.619 121 I HA 0.205 4.375 4.170 0.001 0.000 0.292 121 I C 0.831 176.933 176.117 -0.025 0.000 1.100 121 I CA -0.535 60.745 61.300 -0.033 0.000 1.043 121 I CB 2.451 40.418 38.000 -0.054 0.000 1.239 121 I HN 0.034 nan 8.210 nan 0.000 0.420 122 E N 2.640 122.825 120.200 -0.025 0.000 2.606 122 E HA 0.156 4.506 4.350 0.001 0.000 0.224 122 E C -0.049 176.544 176.600 -0.012 0.000 0.930 122 E CA 0.041 56.432 56.400 -0.014 0.000 1.125 122 E CB 1.215 30.910 29.700 -0.009 0.000 1.123 122 E HN 0.702 nan 8.360 nan 0.000 0.522 123 S N -1.180 114.507 115.700 -0.022 0.000 2.636 123 S HA 0.577 5.048 4.470 0.001 0.000 0.268 123 S C 0.647 175.236 174.600 -0.019 0.000 1.159 123 S CA -0.341 57.855 58.200 -0.006 0.000 0.815 123 S CB 1.136 64.340 63.200 0.006 0.000 1.130 123 S HN -0.031 nan 8.310 nan 0.000 0.471 124 A N 0.744 123.589 122.820 0.041 0.000 1.902 124 A HA -0.035 4.285 4.320 0.001 0.000 0.217 124 A C 1.944 179.537 177.584 0.016 0.000 1.181 124 A CA 1.988 54.068 52.037 0.072 0.000 0.623 124 A CB -1.327 17.868 19.000 0.326 0.000 0.818 124 A HN 0.984 nan 8.150 nan 0.000 0.443 125 E N -0.225 119.986 120.200 0.018 0.000 2.118 125 E HA -0.268 4.083 4.350 0.001 0.000 0.195 125 E C 1.333 177.911 176.600 -0.036 0.000 0.992 125 E CA 1.511 57.902 56.400 -0.014 0.000 0.804 125 E CB -0.137 29.548 29.700 -0.024 0.000 0.741 125 E HN 0.542 nan 8.360 nan 0.000 0.458 126 D N 0.429 120.801 120.400 -0.047 0.000 2.092 126 D HA -0.175 4.465 4.640 0.001 0.000 0.193 126 D C 2.101 178.341 176.300 -0.099 0.000 0.994 126 D CA 0.964 54.928 54.000 -0.060 0.000 0.828 126 D CB -0.356 40.410 40.800 -0.057 0.000 0.963 126 D HN 0.240 nan 8.370 nan 0.000 0.450 127 L N 0.945 122.059 121.223 -0.183 0.000 2.043 127 L HA -0.230 4.111 4.340 0.001 0.000 0.212 127 L C 2.524 179.266 176.870 -0.212 0.000 1.075 127 L CA 1.623 56.251 54.840 -0.354 0.000 0.752 127 L CB -0.621 40.949 42.059 -0.815 0.000 0.891 127 L HN 0.110 nan 8.230 nan 0.000 0.432 128 S N -0.946 114.692 115.700 -0.104 0.000 2.423 128 S HA -0.104 4.367 4.470 0.001 0.000 0.231 128 S C 1.843 176.448 174.600 0.009 0.000 1.014 128 S CA 0.501 58.721 58.200 0.034 0.000 0.965 128 S CB -0.153 63.091 63.200 0.072 0.000 0.785 128 S HN 0.320 nan 8.310 nan 0.000 0.495 129 K N 1.163 121.551 120.400 -0.020 0.000 2.366 129 K HA 0.106 4.427 4.320 0.001 0.000 0.198 129 K C 0.920 177.504 176.600 -0.028 0.000 1.044 129 K CA 0.564 56.840 56.287 -0.019 0.000 0.973 129 K CB -0.217 32.270 32.500 -0.022 0.000 0.767 129 K HN 0.808 nan 8.250 nan 0.000 0.475 130 Q N -1.246 118.531 119.800 -0.039 0.000 2.333 130 Q HA 0.387 4.727 4.340 0.001 0.000 0.266 130 Q C 0.346 176.300 176.000 -0.077 0.000 1.053 130 Q CA -0.528 55.249 55.803 -0.044 0.000 0.890 130 Q CB 1.183 29.900 28.738 -0.035 0.000 1.337 130 Q HN -0.172 nan 8.270 nan 0.000 0.474 131 T N -1.356 113.153 114.554 -0.075 0.000 3.009 131 T HA 0.059 4.409 4.350 0.001 0.000 0.267 131 T C 0.844 175.507 174.700 -0.062 0.000 0.942 131 T CA 0.377 62.406 62.100 -0.119 0.000 0.883 131 T CB 0.173 68.989 68.868 -0.086 0.000 1.192 131 T HN 0.669 nan 8.240 nan 0.000 0.524 132 E N 1.999 122.184 120.200 -0.026 0.000 2.077 132 E HA 0.019 4.370 4.350 0.001 0.000 0.193 132 E C 0.265 176.881 176.600 0.025 0.000 0.989 132 E CA 0.914 57.316 56.400 0.002 0.000 0.800 132 E CB -0.218 29.484 29.700 0.004 0.000 0.746 132 E HN 0.517 nan 8.360 nan 0.000 0.452 133 I N 1.451 122.040 120.570 0.031 0.000 2.304 133 I HA 0.322 4.493 4.170 0.001 0.000 0.291 133 I C 0.163 176.361 176.117 0.134 0.000 1.018 133 I CA -0.761 60.584 61.300 0.074 0.000 1.260 133 I CB 1.292 39.322 38.000 0.049 0.000 1.390 133 I HN 0.075 nan 8.210 nan 0.000 0.475 134 A N 7.091 130.018 122.820 0.179 0.000 2.313 134 A HA 0.689 5.010 4.320 0.001 0.000 0.261 134 A C -0.878 176.845 177.584 0.230 0.000 1.090 134 A CA 0.004 52.184 52.037 0.239 0.000 0.807 134 A CB 0.443 19.636 19.000 0.321 0.000 1.055 134 A HN 0.727 nan 8.150 nan 0.000 0.492 135 Y N -2.383 117.972 120.300 0.092 0.000 2.521 135 Y HA 0.681 5.231 4.550 0.001 0.000 0.328 135 Y C -0.107 175.774 175.900 -0.031 0.000 1.151 135 Y CA -0.495 57.492 58.100 -0.189 0.000 1.054 135 Y CB 0.550 38.918 38.460 -0.152 0.000 1.338 135 Y HN 1.099 nan 8.280 nan 0.000 0.453 136 G N 0.351 109.205 108.800 0.089 0.000 2.870 136 G HA2 0.717 4.677 3.960 0.001 0.000 0.299 136 G HA3 0.717 4.677 3.960 0.001 0.000 0.299 136 G C -1.150 173.923 174.900 0.288 0.000 1.324 136 G CA -0.428 44.706 45.100 0.057 0.000 0.808 136 G HN 1.247 nan 8.290 nan 0.000 0.535 137 T N -2.772 112.039 114.554 0.428 0.000 2.696 137 T HA 0.664 5.014 4.350 0.001 0.000 0.291 137 T C -0.816 174.288 174.700 0.675 0.000 1.095 137 T CA -0.600 61.796 62.100 0.494 0.000 1.026 137 T CB 1.428 70.564 68.868 0.446 0.000 1.390 137 T HN 0.912 nan 8.240 nan 0.000 0.513 138 L N 1.088 122.607 121.223 0.494 0.000 2.453 138 L HA 0.552 4.892 4.340 0.001 0.000 0.261 138 L C -0.370 176.688 176.870 0.314 0.000 1.179 138 L CA 0.111 55.205 54.840 0.423 0.000 0.813 138 L CB 0.278 42.525 42.059 0.313 0.000 1.110 138 L HN 0.677 nan 8.230 nan 0.000 0.466 139 D N 1.033 121.579 120.400 0.244 0.000 2.294 139 D HA 0.314 4.954 4.640 0.001 0.000 0.250 139 D C 0.186 176.559 176.300 0.122 0.000 1.058 139 D CA 0.371 54.446 54.000 0.124 0.000 0.950 139 D CB 1.408 42.267 40.800 0.099 0.000 1.158 139 D HN 0.652 nan 8.370 nan 0.000 0.453 140 S N -0.545 115.196 115.700 0.068 0.000 3.581 140 S HA -0.100 4.370 4.470 0.001 0.000 0.354 140 S C 0.424 175.110 174.600 0.143 0.000 1.059 140 S CA 0.730 58.987 58.200 0.096 0.000 1.060 140 S CB -1.379 61.893 63.200 0.119 0.000 0.908 140 S HN 0.714 nan 8.310 nan 0.000 0.475 141 G N 0.495 109.355 108.800 0.099 0.000 2.816 141 G HA2 0.639 4.599 3.960 0.001 0.000 0.288 141 G HA3 0.639 4.599 3.960 0.001 0.000 0.288 141 G C 0.592 175.510 174.900 0.030 0.000 1.334 141 G CA -0.027 45.104 45.100 0.052 0.000 0.978 141 G HN 0.639 nan 8.290 nan 0.000 0.493 142 S N -1.190 114.500 115.700 -0.017 0.000 2.447 142 S HA -0.088 4.383 4.470 0.001 0.000 0.233 142 S C 1.956 176.551 174.600 -0.009 0.000 1.006 142 S CA 1.882 60.075 58.200 -0.011 0.000 0.957 142 S CB -0.290 62.884 63.200 -0.043 0.000 0.773 142 S HN 0.443 nan 8.310 nan 0.000 0.507 143 T N 2.233 116.781 114.554 -0.009 0.000 2.770 143 T HA 0.009 4.360 4.350 0.001 0.000 0.263 143 T C 1.738 176.575 174.700 0.229 0.000 1.039 143 T CA 1.458 63.584 62.100 0.043 0.000 1.142 143 T CB -0.256 68.635 68.868 0.039 0.000 0.868 143 T HN 0.542 nan 8.240 nan 0.000 0.435 144 K N 0.837 121.365 120.400 0.213 0.000 2.057 144 K HA -0.136 4.184 4.320 0.001 0.000 0.207 144 K C 2.260 178.877 176.600 0.029 0.000 1.049 144 K CA 1.176 57.611 56.287 0.247 0.000 0.931 144 K CB 0.033 32.616 32.500 0.138 0.000 0.714 144 K HN 0.116 nan 8.250 nan 0.000 0.440 145 E N 0.188 120.372 120.200 -0.027 0.000 2.118 145 E HA -0.206 4.145 4.350 0.001 0.000 0.195 145 E C 1.738 178.234 176.600 -0.173 0.000 0.992 145 E CA 0.922 57.244 56.400 -0.129 0.000 0.804 145 E CB -0.315 29.352 29.700 -0.056 0.000 0.741 145 E HN 0.351 nan 8.360 nan 0.000 0.458 146 F N 0.684 120.479 119.950 -0.260 0.000 2.065 146 F HA -0.259 4.269 4.527 0.001 0.000 0.298 146 F C 2.021 177.532 175.800 -0.481 0.000 1.112 146 F CA 1.520 59.276 58.000 -0.406 0.000 1.212 146 F CB -0.413 38.250 39.000 -0.562 0.000 0.975 146 F HN -0.084 nan 8.300 nan 0.000 0.476 147 F N 0.358 120.205 119.950 -0.172 0.000 2.206 147 F HA -0.022 4.506 4.527 0.001 0.000 0.298 147 F C 2.644 178.013 175.800 -0.718 0.000 1.090 147 F CA 1.544 59.406 58.000 -0.231 0.000 1.323 147 F CB -0.850 38.288 39.000 0.230 0.000 1.028 147 F HN -0.111 nan 8.300 nan 0.000 0.492 148 R N 0.269 120.109 120.500 -1.101 0.000 2.148 148 R HA -0.069 4.272 4.340 0.001 0.000 0.227 148 R C 1.692 177.570 176.300 -0.702 0.000 1.103 148 R CA 1.062 56.188 56.100 -1.624 0.000 0.983 148 R CB 0.076 29.598 30.300 -1.296 0.000 0.874 148 R HN -0.008 nan 8.270 nan 0.000 0.451 149 R N -0.174 120.034 120.500 -0.487 0.000 2.334 149 R HA 0.166 4.506 4.340 0.001 0.000 0.212 149 R C 0.414 176.543 176.300 -0.285 0.000 0.897 149 R CA 0.061 55.976 56.100 -0.309 0.000 1.056 149 R CB 0.136 30.287 30.300 -0.248 0.000 1.046 149 R HN -0.003 nan 8.270 nan 0.000 0.513 150 S N 1.268 116.744 115.700 -0.373 0.000 2.549 150 S HA 0.082 4.553 4.470 0.001 0.000 0.283 150 S C 0.807 175.351 174.600 -0.094 0.000 1.320 150 S CA 0.073 58.091 58.200 -0.303 0.000 1.058 150 S CB 0.632 63.603 63.200 -0.383 0.000 0.882 150 S HN 0.149 nan 8.310 nan 0.000 0.498 151 K N 3.407 123.769 120.400 -0.063 0.000 2.358 151 K HA 0.246 4.567 4.320 0.001 0.000 0.200 151 K C -0.243 176.357 176.600 0.000 0.000 1.030 151 K CA -0.220 56.058 56.287 -0.016 0.000 1.097 151 K CB 0.288 32.772 32.500 -0.026 0.000 0.862 151 K HN 0.504 nan 8.250 nan 0.000 0.534 152 I N 1.686 122.264 120.570 0.013 0.000 2.471 152 I HA 0.026 4.197 4.170 0.001 0.000 0.286 152 I C 1.729 177.812 176.117 -0.058 0.000 1.079 152 I CA 0.105 61.379 61.300 -0.044 0.000 1.398 152 I CB 0.452 38.398 38.000 -0.090 0.000 1.403 152 I HN 0.098 nan 8.210 nan 0.000 0.530 153 A N 7.198 129.973 122.820 -0.075 0.000 1.870 153 A HA -0.201 4.120 4.320 0.001 0.000 0.219 153 A C 2.245 179.814 177.584 -0.026 0.000 1.224 153 A CA 2.570 54.585 52.037 -0.037 0.000 0.650 153 A CB -0.959 18.012 19.000 -0.049 0.000 0.836 153 A HN 0.597 nan 8.150 nan 0.000 0.454 154 V N -0.927 118.900 119.914 -0.145 0.000 2.252 154 V HA -0.299 3.822 4.120 0.001 0.000 0.249 154 V C 2.419 178.595 176.094 0.137 0.000 1.056 154 V CA 2.436 64.679 62.300 -0.094 0.000 1.022 154 V CB -1.163 30.499 31.823 -0.269 0.000 0.641 154 V HN 0.548 nan 8.190 nan 0.000 0.445 155 F N 0.243 120.331 119.950 0.230 0.000 2.171 155 F HA -0.120 4.408 4.527 0.001 0.000 0.300 155 F C 2.411 178.452 175.800 0.400 0.000 1.090 155 F CA 1.205 59.439 58.000 0.389 0.000 1.293 155 F CB -1.118 37.981 39.000 0.165 0.000 1.013 155 F HN 0.235 nan 8.300 nan 0.000 0.486 156 D N 0.696 121.333 120.400 0.395 0.000 2.097 156 D HA -0.209 4.432 4.640 0.001 0.000 0.195 156 D C 2.248 178.763 176.300 0.358 0.000 0.989 156 D CA 1.227 55.431 54.000 0.339 0.000 0.827 156 D CB -0.092 40.824 40.800 0.193 0.000 0.966 156 D HN 0.270 nan 8.370 nan 0.000 0.456 157 K N -0.233 120.332 120.400 0.274 0.000 2.057 157 K HA -0.129 4.192 4.320 0.001 0.000 0.207 157 K C 2.438 179.223 176.600 0.308 0.000 1.049 157 K CA 1.037 57.464 56.287 0.233 0.000 0.931 157 K CB -0.044 32.553 32.500 0.161 0.000 0.714 157 K HN 0.131 nan 8.250 nan 0.000 0.440 158 M N -0.381 119.463 119.600 0.407 0.000 2.159 158 M HA -0.190 4.291 4.480 0.001 0.000 0.263 158 M C 2.056 178.599 176.300 0.406 0.000 1.063 158 M CA 1.533 57.124 55.300 0.484 0.000 1.110 158 M CB -0.417 32.481 32.600 0.498 0.000 1.374 158 M HN 0.422 nan 8.290 nan 0.000 0.411 159 W N 1.196 122.651 121.300 0.259 0.000 2.354 159 W HA -0.194 4.467 4.660 0.000 0.000 0.315 159 W C 1.764 178.362 176.519 0.131 0.000 1.206 159 W CA 1.808 59.275 57.345 0.203 0.000 1.290 159 W CB -0.416 29.206 29.460 0.269 0.000 1.152 159 W HN 0.143 nan 8.180 nan 0.000 0.489 160 T N 0.684 115.262 114.554 0.041 0.000 2.699 160 T HA -0.350 4.001 4.350 0.001 0.000 0.268 160 T C 1.332 175.932 174.700 -0.166 0.000 1.036 160 T CA 2.272 64.305 62.100 -0.112 0.000 1.147 160 T CB -1.023 67.880 68.868 0.058 0.000 0.862 160 T HN 0.400 nan 8.240 nan 0.000 0.446 161 Y N 1.581 121.795 120.300 -0.144 0.000 2.133 161 Y HA -0.074 4.477 4.550 0.001 0.000 0.287 161 Y C 2.313 178.022 175.900 -0.317 0.000 1.134 161 Y CA 1.226 59.208 58.100 -0.197 0.000 1.133 161 Y CB -0.608 37.748 38.460 -0.174 0.000 0.987 161 Y HN 0.118 nan 8.280 nan 0.000 0.502 162 M N 0.809 119.889 119.600 -0.866 0.000 2.108 162 M HA -0.222 4.258 4.480 0.001 0.000 0.261 162 M C 2.240 178.105 176.300 -0.724 0.000 1.066 162 M CA 2.362 57.068 55.300 -0.989 0.000 1.107 162 M CB -0.464 31.825 32.600 -0.518 0.000 1.356 162 M HN 0.365 nan 8.290 nan 0.000 0.406 163 R N -0.686 119.386 120.500 -0.713 0.000 2.285 163 R HA 0.011 4.352 4.340 0.001 0.000 0.213 163 R C 0.943 177.046 176.300 -0.329 0.000 1.068 163 R CA 1.359 57.138 56.100 -0.535 0.000 1.004 163 R CB -0.321 29.396 30.300 -0.973 0.000 0.873 163 R HN 0.142 nan 8.270 nan 0.000 0.467 164 S N -0.119 115.349 115.700 -0.387 0.000 2.666 164 S HA 0.333 4.803 4.470 0.001 0.000 0.239 164 S C 0.333 174.765 174.600 -0.280 0.000 1.031 164 S CA -0.145 57.899 58.200 -0.261 0.000 1.015 164 S CB 1.132 64.213 63.200 -0.198 0.000 0.981 164 S HN 0.496 nan 8.310 nan 0.000 0.547 165 A N 1.920 124.457 122.820 -0.471 0.000 2.531 165 A HA 0.514 4.835 4.320 0.001 0.000 0.236 165 A C 0.396 177.839 177.584 -0.234 0.000 1.062 165 A CA 0.460 52.230 52.037 -0.447 0.000 0.760 165 A CB -0.079 18.448 19.000 -0.788 0.000 0.995 165 A HN 0.491 nan 8.150 nan 0.000 0.501 166 E N 3.085 123.205 120.200 -0.133 0.000 2.260 166 E HA 0.613 4.964 4.350 0.001 0.000 0.266 166 E C -2.059 174.509 176.600 -0.053 0.000 0.887 166 E CA -1.477 54.873 56.400 -0.084 0.000 0.777 166 E CB 0.438 nan 29.700 nan 0.000 1.205 166 E HN 0.879 nan 8.360 nan 0.000 0.414 167 P HA 0.350 nan 4.420 nan 0.000 0.274 167 P C 0.438 177.677 177.300 -0.101 0.000 1.256 167 P CA -0.368 62.692 63.100 -0.067 0.000 0.795 167 P CB 1.068 32.733 31.700 -0.058 0.000 1.038 168 S N -0.512 115.139 115.700 -0.082 0.000 2.599 168 S HA -0.013 4.457 4.470 0.001 0.000 0.303 168 S C 1.074 175.575 174.600 -0.165 0.000 1.267 168 S CA -0.116 58.029 58.200 -0.092 0.000 1.055 168 S CB -0.241 62.971 63.200 0.020 0.000 0.790 168 S HN 0.359 nan 8.310 nan 0.000 0.500 169 V N 3.054 122.761 119.914 -0.344 0.000 3.621 169 V HA 0.465 4.585 4.120 0.001 0.000 0.285 169 V C 0.078 176.015 176.094 -0.260 0.000 1.346 169 V CA -0.299 61.827 62.300 -0.291 0.000 1.104 169 V CB -1.001 30.599 31.823 -0.371 0.000 0.913 169 V HN 0.612 nan 8.190 nan 0.000 0.432 170 F N 1.917 121.917 119.950 0.083 0.000 2.375 170 F HA 0.707 5.234 4.527 0.000 0.000 0.333 170 F C 0.319 176.179 175.800 0.101 0.000 1.104 170 F CA -0.850 57.232 58.000 0.138 0.000 1.149 170 F CB 1.589 40.655 39.000 0.111 0.000 1.190 170 F HN 0.043 nan 8.300 nan 0.000 0.533 171 V N 0.651 120.762 119.914 0.330 0.000 2.960 171 V HA 0.581 4.702 4.120 0.001 0.000 0.315 171 V C 0.613 176.819 176.094 0.186 0.000 1.087 171 V CA -1.119 61.284 62.300 0.171 0.000 0.982 171 V CB 2.051 33.905 31.823 0.053 0.000 1.039 171 V HN 0.785 nan 8.190 nan 0.000 0.437 172 R N 0.864 121.436 120.500 0.121 0.000 2.093 172 R HA 0.141 4.482 4.340 0.001 0.000 0.224 172 R C 0.746 177.129 176.300 0.138 0.000 1.101 172 R CA 1.469 57.640 56.100 0.118 0.000 0.979 172 R CB -0.012 30.334 30.300 0.077 0.000 0.877 172 R HN 0.982 nan 8.270 nan 0.000 0.441 173 T N -4.663 109.965 114.554 0.123 0.000 2.883 173 T HA 0.225 4.575 4.350 0.001 0.000 0.296 173 T C 0.803 175.594 174.700 0.151 0.000 1.117 173 T CA -0.847 61.341 62.100 0.147 0.000 1.006 173 T CB 2.098 71.027 68.868 0.101 0.000 1.191 173 T HN -0.199 nan 8.240 nan 0.000 0.508 174 T N 1.308 115.992 114.554 0.216 0.000 2.746 174 T HA -0.042 4.309 4.350 0.001 0.000 0.267 174 T C 2.410 177.182 174.700 0.121 0.000 1.039 174 T CA 1.731 63.984 62.100 0.256 0.000 1.142 174 T CB -0.865 68.190 68.868 0.312 0.000 0.866 174 T HN 0.858 nan 8.240 nan 0.000 0.444 175 A N 1.606 124.490 122.820 0.107 0.000 1.917 175 A HA -0.220 4.101 4.320 0.001 0.000 0.219 175 A C 2.192 179.778 177.584 0.003 0.000 1.182 175 A CA 1.965 54.041 52.037 0.066 0.000 0.633 175 A CB -0.627 18.412 19.000 0.065 0.000 0.819 175 A HN 0.599 nan 8.150 nan 0.000 0.448 176 E N -1.001 119.187 120.200 -0.020 0.000 2.106 176 E HA -0.084 4.267 4.350 0.001 0.000 0.192 176 E C 2.165 178.658 176.600 -0.178 0.000 0.984 176 E CA 0.689 57.047 56.400 -0.070 0.000 0.806 176 E CB -0.347 29.327 29.700 -0.043 0.000 0.750 176 E HN 0.627 nan 8.360 nan 0.000 0.458 177 G N 0.753 109.349 108.800 -0.341 0.000 2.418 177 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 177 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 177 G C 1.722 176.381 174.900 -0.401 0.000 1.158 177 G CA 0.656 45.283 45.100 -0.788 0.000 0.771 177 G HN 0.108 nan 8.290 nan 0.000 0.545 178 V N 1.634 121.437 119.914 -0.185 0.000 2.261 178 V HA -0.134 3.987 4.120 0.001 0.000 0.246 178 V C 3.356 179.456 176.094 0.010 0.000 1.047 178 V CA 2.059 64.365 62.300 0.010 0.000 1.015 178 V CB -0.974 30.891 31.823 0.070 0.000 0.642 178 V HN 0.464 nan 8.190 nan 0.000 0.446 179 A N -0.058 122.750 122.820 -0.019 0.000 1.948 179 A HA -0.308 4.013 4.320 0.001 0.000 0.220 179 A C 2.385 179.953 177.584 -0.027 0.000 1.177 179 A CA 2.352 54.379 52.037 -0.016 0.000 0.636 179 A CB -0.620 18.365 19.000 -0.025 0.000 0.815 179 A HN 0.513 nan 8.150 nan 0.000 0.449 180 R N -0.631 119.826 120.500 -0.072 0.000 2.081 180 R HA -0.079 4.262 4.340 0.001 0.000 0.235 180 R C 1.931 178.259 176.300 0.046 0.000 1.131 180 R CA 1.659 57.685 56.100 -0.123 0.000 0.960 180 R CB -0.387 29.690 30.300 -0.372 0.000 0.856 180 R HN 0.300 nan 8.270 nan 0.000 0.436 181 V N 0.924 120.951 119.914 0.189 0.000 2.295 181 V HA -0.225 3.895 4.120 0.001 0.000 0.246 181 V C 2.326 178.500 176.094 0.134 0.000 1.049 181 V CA 1.983 64.439 62.300 0.259 0.000 1.024 181 V CB -0.464 31.494 31.823 0.224 0.000 0.648 181 V HN 0.379 nan 8.190 nan 0.000 0.447 182 R N 0.142 120.692 120.500 0.084 0.000 2.120 182 R HA -0.101 4.240 4.340 0.001 0.000 0.234 182 R C 1.853 178.177 176.300 0.040 0.000 1.123 182 R CA 1.117 57.250 56.100 0.054 0.000 0.975 182 R CB -0.169 30.153 30.300 0.037 0.000 0.866 182 R HN 0.493 nan 8.270 nan 0.000 0.446 183 K N -0.109 120.309 120.400 0.030 0.000 2.372 183 K HA 0.082 4.403 4.320 0.001 0.000 0.200 183 K C 0.997 177.609 176.600 0.019 0.000 1.022 183 K CA 0.309 56.605 56.287 0.015 0.000 1.125 183 K CB 0.976 33.472 32.500 -0.007 0.000 0.855 183 K HN 0.062 nan 8.250 nan 0.000 0.524 184 S N -0.066 115.663 115.700 0.049 0.000 2.577 184 S HA 0.003 4.473 4.470 0.001 0.000 0.219 184 S C 0.334 174.976 174.600 0.069 0.000 0.962 184 S CA -0.509 57.731 58.200 0.066 0.000 0.921 184 S CB -0.029 63.256 63.200 0.142 0.000 0.789 184 S HN 0.032 nan 8.310 nan 0.000 0.497 185 K N 0.590 121.022 120.400 0.054 0.000 3.071 185 K HA -0.157 4.164 4.320 0.001 0.000 0.262 185 K C 1.299 177.931 176.600 0.054 0.000 0.977 185 K CA 0.938 57.252 56.287 0.045 0.000 0.721 185 K CB -2.871 29.649 32.500 0.034 0.000 1.293 185 K HN 1.868 nan 8.250 nan 0.000 0.475 186 G N -0.820 108.022 108.800 0.070 0.000 2.184 186 G HA2 -0.360 3.601 3.960 0.001 0.000 0.264 186 G HA3 -0.360 3.601 3.960 0.001 0.000 0.264 186 G C 0.621 175.569 174.900 0.080 0.000 0.975 186 G CA 0.482 45.622 45.100 0.068 0.000 0.642 186 G HN 0.449 nan 8.290 nan 0.000 0.536 187 K N -0.706 119.756 120.400 0.103 0.000 2.458 187 K HA 0.288 4.609 4.320 0.001 0.000 0.194 187 K C -0.200 176.524 176.600 0.206 0.000 1.024 187 K CA -0.103 56.255 56.287 0.118 0.000 1.108 187 K CB 0.170 32.726 32.500 0.094 0.000 0.846 187 K HN 0.589 nan 8.250 nan 0.000 0.518 188 Y N 0.025 120.364 120.300 0.066 0.000 2.396 188 Y HA 0.461 5.012 4.550 0.002 0.000 0.332 188 Y C -1.530 174.442 175.900 0.120 0.000 1.034 188 Y CA -1.367 56.789 58.100 0.093 0.000 1.057 188 Y CB 1.492 39.990 38.460 0.063 0.000 1.220 188 Y HN -0.027 nan 8.280 nan 0.000 0.440 189 A N 5.233 127.781 122.820 -0.454 0.000 2.342 189 A HA 0.634 4.955 4.320 0.001 0.000 0.323 189 A C -2.361 174.966 177.584 -0.430 0.000 1.125 189 A CA -0.559 51.311 52.037 -0.278 0.000 0.785 189 A CB 0.747 19.664 19.000 -0.139 0.000 1.221 189 A HN 0.679 nan 8.150 nan 0.000 0.463 190 Y N 2.074 122.209 120.300 -0.275 0.000 2.352 190 Y HA 0.608 5.160 4.550 0.003 0.000 0.339 190 Y C -0.896 175.002 175.900 -0.004 0.000 0.992 190 Y CA -1.244 56.784 58.100 -0.119 0.000 1.100 190 Y CB 1.346 39.857 38.460 0.085 0.000 1.192 190 Y HN 0.556 nan 8.280 nan 0.000 0.458 191 L N 8.176 129.196 121.223 -0.338 0.000 2.257 191 L HA 0.543 4.884 4.340 0.001 0.000 0.290 191 L C -0.616 175.910 176.870 -0.574 0.000 1.044 191 L CA -0.422 54.249 54.840 -0.282 0.000 0.810 191 L CB 0.495 42.542 42.059 -0.020 0.000 1.193 191 L HN 0.665 nan 8.230 nan 0.000 0.425 192 L N 0.013 121.001 121.223 -0.392 0.000 2.502 192 L HA 0.628 4.969 4.340 0.001 0.000 0.253 192 L C -0.896 175.898 176.870 -0.127 0.000 1.070 192 L CA -1.093 53.564 54.840 -0.306 0.000 0.871 192 L CB 1.929 43.822 42.059 -0.276 0.000 1.487 192 L HN 0.344 nan 8.230 nan 0.000 0.408 193 E N 0.689 120.853 120.200 -0.061 0.000 2.384 193 E HA 0.080 4.431 4.350 0.001 0.000 0.266 193 E C 0.926 177.548 176.600 0.036 0.000 1.012 193 E CA 0.423 56.801 56.400 -0.036 0.000 0.901 193 E CB 1.319 31.028 29.700 0.014 0.000 0.967 193 E HN 0.757 nan 8.360 nan 0.000 0.435 194 S N 1.908 117.601 115.700 -0.011 0.000 2.407 194 S HA -0.287 4.184 4.470 0.001 0.000 0.235 194 S C 1.895 176.577 174.600 0.137 0.000 1.036 194 S CA 1.970 60.191 58.200 0.034 0.000 1.013 194 S CB -0.869 62.315 63.200 -0.027 0.000 0.820 194 S HN 0.723 nan 8.310 nan 0.000 0.476 195 T N 0.397 115.054 114.554 0.172 0.000 2.708 195 T HA -0.017 4.333 4.350 0.001 0.000 0.266 195 T C 1.746 176.806 174.700 0.600 0.000 1.037 195 T CA 1.535 63.856 62.100 0.367 0.000 1.146 195 T CB -0.575 68.553 68.868 0.433 0.000 0.865 195 T HN 0.307 nan 8.240 nan 0.000 0.435 196 M N 1.838 121.721 119.600 0.473 0.000 2.175 196 M HA 0.099 4.580 4.480 0.001 0.000 0.264 196 M C 2.295 178.811 176.300 0.358 0.000 1.063 196 M CA 0.926 56.481 55.300 0.426 0.000 1.119 196 M CB -0.925 31.893 32.600 0.362 0.000 1.377 196 M HN 0.194 nan 8.290 nan 0.000 0.415 197 N N 0.870 119.734 118.700 0.273 0.000 2.025 197 N HA -0.206 4.535 4.740 0.001 0.000 0.194 197 N C 1.510 177.146 175.510 0.210 0.000 1.044 197 N CA 1.961 55.134 53.050 0.205 0.000 0.851 197 N CB -0.236 38.332 38.487 0.136 0.000 1.036 197 N HN 0.603 nan 8.380 nan 0.000 0.422 198 E N -1.295 119.061 120.200 0.259 0.000 2.265 198 E HA -0.234 4.117 4.350 0.001 0.000 0.196 198 E C 1.829 178.603 176.600 0.289 0.000 0.996 198 E CA 0.866 57.431 56.400 0.274 0.000 0.832 198 E CB -0.613 29.273 29.700 0.311 0.000 0.756 198 E HN 0.597 nan 8.360 nan 0.000 0.491 199 Y N 2.001 122.409 120.300 0.181 0.000 2.184 199 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 199 Y C 2.103 177.961 175.900 -0.071 0.000 1.129 199 Y CA 1.052 59.076 58.100 -0.127 0.000 1.144 199 Y CB -0.039 38.139 38.460 -0.470 0.000 0.995 199 Y HN -0.096 nan 8.280 nan 0.000 0.513 200 I N 1.080 121.552 120.570 -0.163 0.000 2.361 200 I HA -0.243 3.927 4.170 0.001 0.000 0.251 200 I C 2.332 178.362 176.117 -0.145 0.000 1.133 200 I CA 1.652 62.828 61.300 -0.207 0.000 1.413 200 I CB -1.306 36.717 38.000 0.040 0.000 1.073 200 I HN 0.446 nan 8.210 nan 0.000 0.424 201 E N 0.688 120.861 120.200 -0.045 0.000 2.204 201 E HA -0.213 4.138 4.350 0.001 0.000 0.195 201 E C 1.193 177.775 176.600 -0.030 0.000 0.990 201 E CA 0.905 57.304 56.400 -0.002 0.000 0.821 201 E CB 0.256 29.993 29.700 0.062 0.000 0.750 201 E HN 0.369 nan 8.360 nan 0.000 0.477 202 Q N 0.517 120.263 119.800 -0.089 0.000 2.211 202 Q HA 0.208 4.549 4.340 0.001 0.000 0.231 202 Q C -0.506 175.402 176.000 -0.152 0.000 0.865 202 Q CA 0.155 55.913 55.803 -0.075 0.000 0.997 202 Q CB 0.709 29.438 28.738 -0.016 0.000 1.101 202 Q HN 0.155 nan 8.270 nan 0.000 0.468 203 R N 0.245 120.630 120.500 -0.192 0.000 2.686 203 R HA 0.422 4.763 4.340 0.001 0.000 0.286 203 R C -0.247 175.995 176.300 -0.097 0.000 0.969 203 R CA -0.818 55.172 56.100 -0.184 0.000 0.898 203 R CB 2.038 32.150 30.300 -0.313 0.000 1.183 203 R HN -0.046 nan 8.270 nan 0.000 0.456 204 K N 2.487 122.850 120.400 -0.062 0.000 2.440 204 K HA 0.028 4.349 4.320 0.001 0.000 0.270 204 K C -1.539 175.045 176.600 -0.026 0.000 0.980 204 K CA -0.767 55.501 56.287 -0.031 0.000 0.953 204 K CB 0.394 32.883 32.500 -0.018 0.000 0.925 204 K HN 0.350 nan 8.250 nan 0.000 0.497 205 P HA 0.098 nan 4.420 nan 0.000 0.249 205 P C -0.732 176.566 177.300 -0.003 0.000 1.593 205 P CA -0.110 62.987 63.100 -0.004 0.000 0.896 205 P CB -0.562 31.139 31.700 0.003 0.000 1.581 206 c N 1.134 119.727 118.600 -0.011 0.000 3.886 206 c HA -0.128 4.443 4.570 0.001 0.000 0.295 206 c C 1.174 175.268 174.090 0.007 0.000 1.411 206 c CA 1.002 57.327 56.329 -0.006 0.000 2.059 206 c CB -3.094 39.414 42.510 -0.002 0.000 1.329 206 c HN 0.530 nan 8.230 nan 0.000 0.670 207 D N -0.511 119.896 120.400 0.011 0.000 2.440 207 D HA 0.150 4.791 4.640 0.001 0.000 0.216 207 D C 0.534 176.851 176.300 0.030 0.000 1.150 207 D CA 0.727 54.739 54.000 0.020 0.000 0.832 207 D CB 0.108 40.921 40.800 0.021 0.000 0.992 207 D HN 0.704 nan 8.370 nan 0.000 0.502 208 T N -1.812 112.760 114.554 0.031 0.000 2.930 208 T HA 0.737 5.088 4.350 0.001 0.000 0.290 208 T C -0.035 174.691 174.700 0.043 0.000 1.052 208 T CA -0.934 61.193 62.100 0.045 0.000 1.017 208 T CB 2.412 71.315 68.868 0.059 0.000 1.137 208 T HN 0.259 nan 8.240 nan 0.000 0.511 209 M N -0.309 119.321 119.600 0.050 0.000 2.643 209 M HA 0.577 5.058 4.480 0.001 0.000 0.276 209 M C -1.722 174.608 176.300 0.050 0.000 1.200 209 M CA -1.063 54.266 55.300 0.048 0.000 0.863 209 M CB 2.253 34.875 32.600 0.037 0.000 1.711 209 M HN 0.689 nan 8.290 nan 0.000 0.492 210 K N 2.371 122.802 120.400 0.052 0.000 2.227 210 K HA 0.653 4.973 4.320 0.001 0.000 0.280 210 K C -1.216 175.401 176.600 0.029 0.000 1.041 210 K CA -0.632 55.682 56.287 0.045 0.000 0.905 210 K CB 1.254 33.787 32.500 0.055 0.000 1.068 210 K HN 0.699 nan 8.250 nan 0.000 0.470 211 V N 0.714 120.638 119.914 0.018 0.000 2.604 211 V HA 0.883 5.004 4.120 0.001 0.000 0.305 211 V C 0.106 176.204 176.094 0.006 0.000 1.043 211 V CA 0.107 62.413 62.300 0.010 0.000 0.888 211 V CB 0.671 32.496 31.823 0.003 0.000 0.995 211 V HN 1.085 nan 8.190 nan 0.000 0.429 212 G N 2.447 111.251 108.800 0.007 0.000 2.796 212 G HA2 0.354 4.314 3.960 0.001 0.000 0.571 212 G HA3 0.354 4.314 3.960 0.001 0.000 0.571 212 G C 0.159 175.063 174.900 0.007 0.000 1.370 212 G CA -0.073 45.032 45.100 0.008 0.000 0.856 212 G HN 2.024 nan 8.290 nan 0.000 0.538 213 G N -0.538 108.268 108.800 0.010 0.000 2.557 213 G HA2 0.536 4.496 3.960 0.001 0.000 0.292 213 G HA3 0.536 4.496 3.960 0.001 0.000 0.292 213 G C 0.038 174.931 174.900 -0.011 0.000 1.237 213 G CA -0.276 44.824 45.100 0.000 0.000 0.978 213 G HN 0.817 nan 8.290 nan 0.000 0.498 214 N N -0.544 118.134 118.700 -0.036 0.000 2.530 214 N HA 0.127 4.868 4.740 0.001 0.000 0.273 214 N C 1.143 176.604 175.510 -0.081 0.000 1.173 214 N CA -0.618 52.383 53.050 -0.081 0.000 0.967 214 N CB 1.708 40.128 38.487 -0.112 0.000 1.109 214 N HN 0.127 nan 8.380 nan 0.000 0.453 215 L N 0.856 121.984 121.223 -0.159 0.000 2.201 215 L HA -0.060 4.281 4.340 0.001 0.000 0.212 215 L C 0.685 177.441 176.870 -0.189 0.000 1.105 215 L CA 1.485 56.227 54.840 -0.163 0.000 0.775 215 L CB -0.648 41.113 42.059 -0.495 0.000 0.913 215 L HN 0.686 nan 8.230 nan 0.000 0.440 216 D N -4.222 116.004 120.400 -0.290 0.000 2.759 216 D HA 0.402 5.042 4.640 0.001 0.000 0.321 216 D C -0.808 175.377 176.300 -0.192 0.000 1.267 216 D CA -0.738 53.135 54.000 -0.211 0.000 0.933 216 D CB 1.290 41.917 40.800 -0.290 0.000 1.431 216 D HN -0.261 nan 8.370 nan 0.000 0.504 217 S N -1.099 114.506 115.700 -0.158 0.000 2.672 217 S HA 0.660 5.131 4.470 0.001 0.000 0.291 217 S C -1.080 173.415 174.600 -0.176 0.000 1.145 217 S CA -0.678 57.425 58.200 -0.161 0.000 1.013 217 S CB 0.162 63.293 63.200 -0.116 0.000 1.017 217 S HN 0.685 nan 8.310 nan 0.000 0.487 218 K N 2.413 122.676 120.400 -0.227 0.000 2.395 218 K HA 0.829 5.149 4.320 0.001 0.000 0.272 218 K C -0.309 176.097 176.600 -0.323 0.000 0.984 218 K CA -1.214 54.926 56.287 -0.246 0.000 0.816 218 K CB 0.628 32.982 32.500 -0.244 0.000 1.504 218 K HN 0.664 nan 8.250 nan 0.000 0.375 219 G N -0.424 108.162 108.800 -0.357 0.000 2.684 219 G HA2 0.558 4.519 3.960 0.001 0.000 0.290 219 G HA3 0.558 4.519 3.960 0.001 0.000 0.290 219 G C -1.998 172.635 174.900 -0.446 0.000 1.425 219 G CA -0.639 44.185 45.100 -0.460 0.000 0.822 219 G HN 0.285 nan 8.290 nan 0.000 0.482 220 Y N -0.389 119.596 120.300 -0.524 0.000 2.334 220 Y HA 0.698 5.249 4.550 0.002 0.000 0.328 220 Y C 0.908 176.434 175.900 -0.622 0.000 1.130 220 Y CA -0.820 56.917 58.100 -0.606 0.000 1.163 220 Y CB 2.026 39.968 38.460 -0.864 0.000 1.207 220 Y HN 0.723 nan 8.280 nan 0.000 0.471 221 G N 2.011 110.810 108.800 -0.002 0.000 2.619 221 G HA2 0.624 4.584 3.960 0.001 0.000 0.296 221 G HA3 0.624 4.584 3.960 0.001 0.000 0.296 221 G C -1.393 173.868 174.900 0.601 0.000 1.334 221 G CA -0.938 44.336 45.100 0.290 0.000 0.934 221 G HN 0.549 nan 8.290 nan 0.000 0.476 222 I N 1.362 122.248 120.570 0.527 0.000 2.416 222 I HA 0.426 4.597 4.170 0.001 0.000 0.288 222 I C 0.743 176.963 176.117 0.171 0.000 1.051 222 I CA -0.306 61.187 61.300 0.322 0.000 1.375 222 I CB 1.484 39.599 38.000 0.191 0.000 1.407 222 I HN 0.510 nan 8.210 nan 0.000 0.516 223 A N 5.064 127.882 122.820 -0.004 0.000 2.324 223 A HA 0.826 5.146 4.320 0.001 0.000 0.330 223 A C -0.101 177.343 177.584 -0.234 0.000 1.165 223 A CA -0.403 51.450 52.037 -0.307 0.000 0.813 223 A CB 1.160 19.799 19.000 -0.603 0.000 1.197 223 A HN 0.731 nan 8.150 nan 0.000 0.484 224 T N -0.273 114.122 114.554 -0.266 0.000 2.906 224 T HA 0.734 5.085 4.350 0.001 0.000 0.295 224 T C -3.179 171.385 174.700 -0.228 0.000 1.075 224 T CA -2.132 59.847 62.100 -0.201 0.000 1.005 224 T CB 1.478 70.262 68.868 -0.139 0.000 1.136 224 T HN 0.295 nan 8.240 nan 0.000 0.498 225 P HA 0.203 nan 4.420 nan 0.000 0.267 225 P C -0.383 176.813 177.300 -0.173 0.000 1.200 225 P CA -0.393 62.590 63.100 -0.194 0.000 0.772 225 P CB 0.334 31.941 31.700 -0.155 0.000 0.855 226 K N 2.587 122.878 120.400 -0.182 0.000 2.530 226 K HA 0.202 4.523 4.320 0.001 0.000 0.280 226 K C 0.896 177.434 176.600 -0.104 0.000 1.004 226 K CA 1.250 57.452 56.287 -0.142 0.000 1.071 226 K CB -0.959 31.458 32.500 -0.138 0.000 0.876 226 K HN 0.734 nan 8.250 nan 0.000 0.487 227 G N 2.632 111.382 108.800 -0.082 0.000 2.298 227 G HA2 -0.269 3.691 3.960 0.001 0.000 0.287 227 G HA3 -0.269 3.691 3.960 0.001 0.000 0.287 227 G C -0.161 174.701 174.900 -0.063 0.000 1.075 227 G CA 0.441 45.504 45.100 -0.061 0.000 0.960 227 G HN 0.688 nan 8.290 nan 0.000 0.502 228 S N -0.789 114.868 115.700 -0.070 0.000 2.578 228 S HA 0.681 5.152 4.470 0.001 0.000 0.283 228 S C 1.807 176.376 174.600 -0.051 0.000 1.195 228 S CA 0.617 58.775 58.200 -0.070 0.000 1.050 228 S CB 1.243 64.387 63.200 -0.092 0.000 1.012 228 S HN 1.398 nan 8.310 nan 0.000 0.511 229 S N 4.499 120.173 115.700 -0.045 0.000 2.447 229 S HA -0.007 4.464 4.470 0.001 0.000 0.233 229 S C 1.714 176.304 174.600 -0.017 0.000 1.006 229 S CA 0.491 58.675 58.200 -0.026 0.000 0.957 229 S CB -0.535 62.652 63.200 -0.022 0.000 0.773 229 S HN 0.716 nan 8.310 nan 0.000 0.507 230 L N 1.380 122.581 121.223 -0.036 0.000 2.217 230 L HA 0.073 4.414 4.340 0.001 0.000 0.211 230 L C 2.844 179.717 176.870 0.006 0.000 1.107 230 L CA 0.717 55.546 54.840 -0.018 0.000 0.783 230 L CB -1.128 40.879 42.059 -0.086 0.000 0.919 230 L HN 0.523 nan 8.230 nan 0.000 0.442 231 G N 0.531 109.321 108.800 -0.016 0.000 2.574 231 G HA2 -0.439 3.522 3.960 0.001 0.000 0.220 231 G HA3 -0.439 3.522 3.960 0.001 0.000 0.220 231 G C 1.303 176.214 174.900 0.018 0.000 1.173 231 G CA 1.535 46.631 45.100 -0.006 0.000 0.772 231 G HN 0.409 nan 8.290 nan 0.000 0.585 232 N N 0.975 119.686 118.700 0.019 0.000 2.058 232 N HA 0.022 4.763 4.740 0.001 0.000 0.191 232 N C 2.445 177.978 175.510 0.038 0.000 1.037 232 N CA 2.004 55.069 53.050 0.026 0.000 0.848 232 N CB -0.512 37.987 38.487 0.020 0.000 1.021 232 N HN 0.273 nan 8.380 nan 0.000 0.422 233 A N -0.076 122.774 122.820 0.051 0.000 1.933 233 A HA -0.070 4.251 4.320 0.001 0.000 0.218 233 A C 2.423 180.050 177.584 0.072 0.000 1.175 233 A CA 1.541 53.617 52.037 0.066 0.000 0.628 233 A CB -0.888 18.167 19.000 0.092 0.000 0.814 233 A HN 0.214 nan 8.150 nan 0.000 0.444 234 V N 0.680 120.645 119.914 0.084 0.000 2.343 234 V HA -0.258 3.863 4.120 0.001 0.000 0.247 234 V C 2.448 178.578 176.094 0.061 0.000 1.051 234 V CA 2.332 64.683 62.300 0.085 0.000 1.036 234 V CB -1.024 30.851 31.823 0.088 0.000 0.654 234 V HN 0.763 nan 8.190 nan 0.000 0.451 235 N N 0.369 119.103 118.700 0.057 0.000 2.084 235 N HA -0.147 4.593 4.740 0.001 0.000 0.190 235 N C 1.666 177.198 175.510 0.037 0.000 1.030 235 N CA 1.713 54.797 53.050 0.056 0.000 0.849 235 N CB -0.316 38.201 38.487 0.050 0.000 1.012 235 N HN 0.437 nan 8.380 nan 0.000 0.423 236 L N -0.397 120.841 121.223 0.026 0.000 2.131 236 L HA -0.052 4.289 4.340 0.001 0.000 0.210 236 L C 2.390 179.249 176.870 -0.019 0.000 1.092 236 L CA 1.027 55.873 54.840 0.010 0.000 0.759 236 L CB -0.622 41.446 42.059 0.015 0.000 0.903 236 L HN 0.245 nan 8.230 nan 0.000 0.435 237 A N -0.068 122.739 122.820 -0.021 0.000 1.873 237 A HA -0.119 4.201 4.320 0.001 0.000 0.215 237 A C 2.349 179.869 177.584 -0.107 0.000 1.186 237 A CA 1.523 53.504 52.037 -0.093 0.000 0.616 237 A CB -0.744 18.230 19.000 -0.043 0.000 0.823 237 A HN 0.159 nan 8.150 nan 0.000 0.442 238 V N 0.322 120.223 119.914 -0.022 0.000 2.332 238 V HA -0.276 3.845 4.120 0.001 0.000 0.248 238 V C 2.582 178.685 176.094 0.014 0.000 1.055 238 V CA 2.000 64.314 62.300 0.023 0.000 1.038 238 V CB -0.816 31.074 31.823 0.112 0.000 0.651 238 V HN 0.560 nan 8.190 nan 0.000 0.450 239 L N -0.205 121.021 121.223 0.006 0.000 2.017 239 L HA -0.226 4.114 4.340 0.001 0.000 0.208 239 L C 2.603 179.457 176.870 -0.027 0.000 1.073 239 L CA 2.150 56.992 54.840 0.002 0.000 0.745 239 L CB -0.660 41.402 42.059 0.004 0.000 0.894 239 L HN 0.328 nan 8.230 nan 0.000 0.432 240 K N 0.739 121.099 120.400 -0.068 0.000 2.026 240 K HA -0.184 4.136 4.320 0.001 0.000 0.208 240 K C 2.177 178.710 176.600 -0.112 0.000 1.048 240 K CA 1.337 57.565 56.287 -0.098 0.000 0.929 240 K CB -0.128 32.275 32.500 -0.163 0.000 0.713 240 K HN 0.196 nan 8.250 nan 0.000 0.439 241 L N 1.116 122.245 121.223 -0.156 0.000 2.079 241 L HA -0.228 4.112 4.340 0.001 0.000 0.210 241 L C 2.435 179.291 176.870 -0.023 0.000 1.081 241 L CA 1.408 56.183 54.840 -0.109 0.000 0.752 241 L CB -0.640 41.351 42.059 -0.113 0.000 0.896 241 L HN 0.374 nan 8.230 nan 0.000 0.433 242 N N 0.323 119.025 118.700 0.004 0.000 2.142 242 N HA -0.193 4.547 4.740 0.001 0.000 0.186 242 N C 1.730 177.251 175.510 0.019 0.000 1.023 242 N CA 1.396 54.467 53.050 0.035 0.000 0.852 242 N CB 0.050 38.567 38.487 0.049 0.000 0.998 242 N HN 0.289 nan 8.380 nan 0.000 0.424 243 E N -0.348 119.854 120.200 0.003 0.000 2.204 243 E HA -0.122 4.228 4.350 0.001 0.000 0.194 243 E C 1.624 178.227 176.600 0.004 0.000 0.989 243 E CA 0.657 57.058 56.400 0.002 0.000 0.824 243 E CB -0.009 29.689 29.700 -0.004 0.000 0.756 243 E HN 0.572 nan 8.360 nan 0.000 0.477 244 Q N -0.839 118.961 119.800 -0.000 0.000 2.435 244 Q HA 0.022 4.362 4.340 0.001 0.000 0.207 244 Q C 1.162 177.174 176.000 0.019 0.000 0.956 244 Q CA 0.595 56.404 55.803 0.009 0.000 0.917 244 Q CB 0.665 29.407 28.738 0.007 0.000 0.997 244 Q HN 0.400 nan 8.270 nan 0.000 0.497 245 G N 0.814 109.628 108.800 0.024 0.000 2.157 245 G HA2 -0.261 3.700 3.960 0.001 0.000 0.248 245 G HA3 -0.261 3.700 3.960 0.001 0.000 0.248 245 G C 0.549 175.478 174.900 0.049 0.000 0.979 245 G CA 0.263 45.385 45.100 0.036 0.000 0.650 245 G HN 0.363 nan 8.290 nan 0.000 0.529 246 L N 0.505 121.752 121.223 0.041 0.000 2.056 246 L HA 0.120 4.460 4.340 0.001 0.000 0.207 246 L C 2.766 179.677 176.870 0.068 0.000 1.078 246 L CA 2.366 57.232 54.840 0.044 0.000 0.749 246 L CB -0.720 41.351 42.059 0.020 0.000 0.901 246 L HN 0.470 nan 8.230 nan 0.000 0.433 247 L N -0.302 120.974 121.223 0.087 0.000 2.083 247 L HA -0.244 4.097 4.340 0.001 0.000 0.209 247 L C 2.306 179.309 176.870 0.223 0.000 1.083 247 L CA 1.348 56.292 54.840 0.172 0.000 0.752 247 L CB -0.738 41.447 42.059 0.209 0.000 0.899 247 L HN 0.293 nan 8.230 nan 0.000 0.433 248 D N 0.197 120.686 120.400 0.149 0.000 2.149 248 D HA -0.131 4.509 4.640 0.001 0.000 0.201 248 D C 2.176 178.576 176.300 0.167 0.000 0.972 248 D CA 1.009 55.094 54.000 0.141 0.000 0.835 248 D CB 0.047 40.899 40.800 0.087 0.000 0.966 248 D HN 0.312 nan 8.370 nan 0.000 0.476 249 K N 0.466 120.950 120.400 0.138 0.000 2.026 249 K HA -0.046 4.275 4.320 0.001 0.000 0.208 249 K C 2.367 179.080 176.600 0.187 0.000 1.048 249 K CA 0.592 56.957 56.287 0.130 0.000 0.929 249 K CB -0.137 32.414 32.500 0.086 0.000 0.713 249 K HN 0.122 nan 8.250 nan 0.000 0.439 250 L N 0.988 122.346 121.223 0.224 0.000 2.083 250 L HA -0.212 4.128 4.340 0.001 0.000 0.209 250 L C 2.530 179.801 176.870 0.668 0.000 1.083 250 L CA 1.148 56.199 54.840 0.353 0.000 0.752 250 L CB -0.400 41.699 42.059 0.066 0.000 0.899 250 L HN 0.133 nan 8.230 nan 0.000 0.433 251 K N 0.617 121.374 120.400 0.594 0.000 2.026 251 K HA -0.159 4.161 4.320 0.001 0.000 0.208 251 K C 1.856 178.725 176.600 0.447 0.000 1.048 251 K CA 1.527 58.071 56.287 0.427 0.000 0.929 251 K CB -0.136 32.435 32.500 0.119 0.000 0.713 251 K HN 0.190 nan 8.250 nan 0.000 0.439 252 N N 0.759 119.696 118.700 0.396 0.000 2.244 252 N HA -0.157 4.584 4.740 0.001 0.000 0.183 252 N C 1.538 177.227 175.510 0.298 0.000 1.016 252 N CA 1.155 54.474 53.050 0.449 0.000 0.866 252 N CB -0.134 38.537 38.487 0.306 0.000 0.980 252 N HN 0.371 nan 8.380 nan 0.000 0.430 253 K N -0.047 120.461 120.400 0.180 0.000 2.025 253 K HA -0.114 4.207 4.320 0.001 0.000 0.207 253 K C 1.304 177.768 176.600 -0.226 0.000 1.049 253 K CA 1.136 57.365 56.287 -0.097 0.000 0.933 253 K CB -0.097 32.242 32.500 -0.268 0.000 0.714 253 K HN 0.142 nan 8.250 nan 0.000 0.438 254 W N -0.951 120.501 121.300 0.254 0.000 3.077 254 W HA 0.117 4.777 4.660 0.000 0.000 0.266 254 W C 1.739 178.232 176.519 -0.044 0.000 1.300 254 W CA -0.753 56.650 57.345 0.096 0.000 1.586 254 W CB 0.149 29.638 29.460 0.048 0.000 1.103 254 W HN 0.177 nan 8.180 nan 0.000 0.652 255 W N -1.609 119.692 121.300 0.003 0.000 3.008 255 W HA -0.009 4.653 4.660 0.003 0.000 0.273 255 W C 1.629 177.942 176.519 -0.343 0.000 1.012 255 W CA 0.802 57.988 57.345 -0.265 0.000 1.885 255 W CB -1.034 27.928 29.460 -0.830 0.000 1.150 255 W HN -0.148 nan 8.180 nan 0.000 0.564 256 Y N 0.530 121.048 120.300 0.363 0.000 2.397 256 Y HA 0.017 4.568 4.550 0.002 0.000 0.292 256 Y C 0.809 176.777 175.900 0.113 0.000 1.115 256 Y CA 0.232 58.451 58.100 0.198 0.000 1.208 256 Y CB -0.755 37.803 38.460 0.163 0.000 1.046 256 Y HN -0.375 nan 8.280 nan 0.000 0.552 257 D N 2.040 122.559 120.400 0.199 0.000 2.424 257 D HA -0.003 4.638 4.640 0.001 0.000 0.244 257 D C 0.579 176.906 176.300 0.044 0.000 1.134 257 D CA 0.494 54.548 54.000 0.090 0.000 0.881 257 D CB 0.797 41.608 40.800 0.017 0.000 1.191 257 D HN 0.161 nan 8.370 nan 0.000 0.445 258 K N 0.692 121.111 120.400 0.031 0.000 3.338 258 K HA -0.133 4.187 4.320 0.001 0.000 0.292 258 K C 0.136 176.752 176.600 0.026 0.000 1.268 258 K CA 0.533 56.830 56.287 0.017 0.000 0.853 258 K CB -1.343 31.158 32.500 0.001 0.000 1.342 258 K HN 0.657 nan 8.250 nan 0.000 0.501 259 G N 2.401 111.231 108.800 0.050 0.000 2.369 259 G HA2 -0.009 3.952 3.960 0.001 0.000 0.287 259 G HA3 -0.009 3.952 3.960 0.001 0.000 0.287 259 G C 0.630 175.544 174.900 0.024 0.000 1.009 259 G CA 0.287 45.417 45.100 0.050 0.000 1.393 259 G HN 0.619 nan 8.290 nan 0.000 0.432 260 E N 0.834 121.033 120.200 -0.001 0.000 2.463 260 E HA 0.105 4.456 4.350 0.001 0.000 0.191 260 E C 0.416 177.013 176.600 -0.005 0.000 1.083 260 E CA -0.459 55.938 56.400 -0.004 0.000 0.872 260 E CB -0.008 29.683 29.700 -0.015 0.000 0.966 260 E HN 0.308 nan 8.360 nan 0.000 0.491 261 c N -0.047 118.554 118.600 0.002 0.000 2.630 261 c HA 0.868 5.439 4.570 0.001 0.000 0.346 261 c C 0.738 174.839 174.090 0.018 0.000 1.245 261 c CA -0.242 56.090 56.329 0.005 0.000 1.804 261 c CB 1.424 43.933 42.510 -0.002 0.000 2.279 261 c HN 0.549 nan 8.230 nan 0.000 0.498 262 G N 0.000 108.810 108.800 0.016 0.000 5.446 262 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 262 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 262 G CA 0.000 45.111 45.100 0.019 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925