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 3dp4_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTIVVTTILE SPYVMYKKNH EQLEGNERYE GYCVDLAYEI AKHVRIKYKL DATA SEQUENCE SIVGDGKYGA RDPETKIWNG MVGELVYGRA DIAVAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLAKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VYEKMWSYMK SAEPSVFTKT TADGVARVRK SKGKFAFLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGVA TPKGSALGTP VNLAVLKLSE QGILDKLKNK DATA SEQUENCE WWYDKGEc 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.314 176.300 0.024 0.000 0.893 4 R CA 0.000 56.109 56.100 0.015 0.000 0.921 4 R CB 0.000 30.307 30.300 0.011 0.000 0.687 5 T N 2.715 117.283 114.554 0.024 0.000 2.756 5 T HA 0.503 4.854 4.350 0.003 0.000 0.290 5 T C -0.151 174.577 174.700 0.046 0.000 0.985 5 T CA -0.600 61.521 62.100 0.035 0.000 0.955 5 T CB 0.792 69.670 68.868 0.017 0.000 0.930 5 T HN 0.156 nan 8.240 nan 0.000 0.451 6 I N 3.700 124.316 120.570 0.077 0.000 2.529 6 I HA 0.162 4.334 4.170 0.003 0.000 0.284 6 I C 0.472 176.643 176.117 0.090 0.000 1.082 6 I CA -0.508 60.837 61.300 0.074 0.000 1.406 6 I CB 0.896 38.943 38.000 0.079 0.000 1.405 6 I HN 0.292 nan 8.210 nan 0.000 0.548 7 V N 7.449 127.395 119.914 0.053 0.000 2.406 7 V HA 0.209 4.331 4.120 0.003 0.000 0.272 7 V C 0.214 176.331 176.094 0.038 0.000 1.043 7 V CA -0.518 61.810 62.300 0.048 0.000 0.915 7 V CB 1.605 33.442 31.823 0.024 0.000 0.988 7 V HN 0.413 nan 8.190 nan 0.000 0.466 8 V N 4.628 124.579 119.914 0.061 0.000 2.313 8 V HA 0.285 4.407 4.120 0.003 0.000 0.278 8 V C 0.454 176.540 176.094 -0.014 0.000 1.017 8 V CA -0.259 62.056 62.300 0.024 0.000 0.823 8 V CB 1.684 33.546 31.823 0.065 0.000 1.010 8 V HN 0.923 nan 8.190 nan 0.000 0.443 9 T N 4.026 118.553 114.554 -0.045 0.000 2.897 9 T HA 0.533 4.885 4.350 0.003 0.000 0.294 9 T C -0.042 174.595 174.700 -0.106 0.000 1.004 9 T CA 0.343 62.400 62.100 -0.072 0.000 1.106 9 T CB 1.102 69.931 68.868 -0.066 0.000 0.949 9 T HN 0.901 nan 8.240 nan 0.000 0.520 10 T N 3.359 117.822 114.554 -0.151 0.000 2.645 10 T HA 0.678 5.030 4.350 0.003 0.000 0.300 10 T C -1.759 172.792 174.700 -0.249 0.000 1.210 10 T CA -0.696 61.288 62.100 -0.192 0.000 1.034 10 T CB 1.069 69.816 68.868 -0.202 0.000 1.537 10 T HN 0.668 nan 8.240 nan 0.000 0.492 11 I N 1.331 121.731 120.570 -0.284 0.000 2.686 11 I HA 0.519 4.690 4.170 0.003 0.000 0.295 11 I C -1.144 174.807 176.117 -0.277 0.000 1.114 11 I CA -1.255 59.855 61.300 -0.316 0.000 1.038 11 I CB 1.766 39.480 38.000 -0.478 0.000 1.238 11 I HN 0.593 nan 8.210 nan 0.000 0.420 12 L N 6.171 127.237 121.223 -0.262 0.000 2.536 12 L HA 0.248 4.590 4.340 0.003 0.000 0.282 12 L C -0.609 176.180 176.870 -0.134 0.000 1.147 12 L CA 0.465 55.160 54.840 -0.243 0.000 0.936 12 L CB -0.238 41.665 42.059 -0.261 0.000 1.279 12 L HN 0.481 nan 8.230 nan 0.000 0.461 13 E N 2.497 122.640 120.200 -0.095 0.000 2.317 13 E HA 0.203 4.555 4.350 0.003 0.000 0.270 13 E C -0.614 175.975 176.600 -0.019 0.000 0.899 13 E CA -0.440 55.967 56.400 0.011 0.000 0.814 13 E CB 1.315 31.077 29.700 0.104 0.000 1.296 13 E HN 0.426 nan 8.360 nan 0.000 0.404 14 S N 3.997 119.644 115.700 -0.088 0.000 2.580 14 S HA 0.466 4.938 4.470 0.003 0.000 0.274 14 S C -1.697 172.541 174.600 -0.603 0.000 1.329 14 S CA -0.889 57.135 58.200 -0.294 0.000 1.036 14 S CB 1.246 64.344 63.200 -0.171 0.000 0.919 14 S HN 0.504 nan 8.310 nan 0.000 0.515 15 P HA 0.185 nan 4.420 nan 0.000 0.254 15 P C 0.024 176.784 177.300 -0.900 0.000 1.494 15 P CA -0.110 62.338 63.100 -1.087 0.000 0.961 15 P CB -0.282 30.523 31.700 -1.491 0.000 1.493 16 Y N 0.188 120.210 120.300 -0.463 0.000 2.153 16 Y HA 0.002 4.554 4.550 0.004 0.000 0.289 16 Y C 1.442 177.138 175.900 -0.339 0.000 1.127 16 Y CA 1.107 59.036 58.100 -0.286 0.000 1.131 16 Y CB -0.151 38.224 38.460 -0.141 0.000 0.995 16 Y HN -0.249 nan 8.280 nan 0.000 0.505 17 V N 1.327 121.143 119.914 -0.163 0.000 2.612 17 V HA 0.372 4.494 4.120 0.003 0.000 0.301 17 V C -0.657 175.297 176.094 -0.232 0.000 1.059 17 V CA -0.844 61.320 62.300 -0.226 0.000 0.886 17 V CB 1.655 33.327 31.823 -0.251 0.000 1.007 17 V HN 0.091 nan 8.190 nan 0.000 0.426 18 M N 3.430 122.914 119.600 -0.193 0.000 2.575 18 M HA 0.606 5.088 4.480 0.003 0.000 0.284 18 M C -1.544 174.739 176.300 -0.028 0.000 1.253 18 M CA -0.778 54.438 55.300 -0.140 0.000 0.861 18 M CB 2.614 35.164 32.600 -0.084 0.000 1.733 18 M HN 0.427 nan 8.290 nan 0.000 0.462 19 Y N 1.541 121.830 120.300 -0.019 0.000 2.359 19 Y HA 0.248 4.800 4.550 0.003 0.000 0.330 19 Y C 0.506 176.388 175.900 -0.030 0.000 1.143 19 Y CA 0.011 58.034 58.100 -0.129 0.000 1.318 19 Y CB 0.468 38.585 38.460 -0.573 0.000 1.234 19 Y HN 0.406 nan 8.280 nan 0.000 0.522 20 K N 2.305 122.829 120.400 0.206 0.000 2.219 20 K HA -0.001 4.321 4.320 0.003 0.000 0.258 20 K C 1.311 178.038 176.600 0.211 0.000 1.008 20 K CA -0.619 55.773 56.287 0.174 0.000 0.928 20 K CB 0.673 33.251 32.500 0.129 0.000 0.983 20 K HN 0.521 nan 8.250 nan 0.000 0.484 21 K N 1.870 122.364 120.400 0.156 0.000 2.089 21 K HA -0.197 4.125 4.320 0.003 0.000 0.210 21 K C 0.820 177.488 176.600 0.115 0.000 1.048 21 K CA 1.818 58.188 56.287 0.137 0.000 0.926 21 K CB -0.189 32.363 32.500 0.086 0.000 0.714 21 K HN 0.699 nan 8.250 nan 0.000 0.448 22 N N -0.246 118.494 118.700 0.067 0.000 2.453 22 N HA -0.042 4.700 4.740 0.003 0.000 0.270 22 N C 0.825 176.295 175.510 -0.068 0.000 1.195 22 N CA -0.093 52.942 53.050 -0.024 0.000 0.902 22 N CB -0.612 37.861 38.487 -0.023 0.000 1.186 22 N HN 0.377 nan 8.380 nan 0.000 0.510 23 H N -0.111 118.915 119.070 -0.073 0.000 2.422 23 H HA 0.031 4.589 4.556 0.003 0.000 0.298 23 H C 1.024 176.261 175.328 -0.153 0.000 1.098 23 H CA 1.388 57.366 56.048 -0.117 0.000 1.315 23 H CB -0.051 29.635 29.762 -0.126 0.000 1.382 23 H HN 0.287 nan 8.280 nan 0.000 0.523 24 E N 0.467 120.153 120.200 -0.857 0.000 2.333 24 E HA -0.131 4.221 4.350 0.003 0.000 0.198 24 E C 1.103 177.549 176.600 -0.257 0.000 1.007 24 E CA 0.781 56.854 56.400 -0.545 0.000 0.845 24 E CB 0.070 29.452 29.700 -0.531 0.000 0.766 24 E HN 0.745 nan 8.360 nan 0.000 0.507 25 Q N -0.049 119.630 119.800 -0.202 0.000 2.220 25 Q HA 0.232 4.574 4.340 0.003 0.000 0.205 25 Q C 0.620 176.568 176.000 -0.087 0.000 0.865 25 Q CA 0.200 55.932 55.803 -0.119 0.000 0.960 25 Q CB 0.626 29.306 28.738 -0.096 0.000 1.097 25 Q HN 0.237 nan 8.270 nan 0.000 0.493 26 L N -0.020 121.148 121.223 -0.091 0.000 2.256 26 L HA 0.540 4.882 4.340 0.003 0.000 0.261 26 L C 0.049 176.881 176.870 -0.065 0.000 1.022 26 L CA -0.849 53.952 54.840 -0.065 0.000 0.828 26 L CB 1.786 43.813 42.059 -0.054 0.000 1.374 26 L HN -0.093 nan 8.230 nan 0.000 0.436 27 E N -0.952 119.214 120.200 -0.056 0.000 2.429 27 E HA 0.541 4.893 4.350 0.003 0.000 0.276 27 E C -0.363 176.209 176.600 -0.047 0.000 0.953 27 E CA -0.308 56.064 56.400 -0.047 0.000 0.787 27 E CB 2.271 31.953 29.700 -0.030 0.000 1.307 27 E HN 0.775 nan 8.360 nan 0.000 0.458 28 G N 1.666 110.452 108.800 -0.023 0.000 2.574 28 G HA2 -0.366 3.596 3.960 0.003 0.000 0.282 28 G HA3 -0.366 3.596 3.960 0.003 0.000 0.282 28 G C 0.525 175.429 174.900 0.007 0.000 1.257 28 G CA 0.473 45.574 45.100 0.001 0.000 0.956 28 G HN 0.623 nan 8.290 nan 0.000 0.560 29 N N 1.287 120.005 118.700 0.031 0.000 2.272 29 N HA -0.067 4.675 4.740 0.003 0.000 0.185 29 N C 1.925 177.465 175.510 0.050 0.000 1.014 29 N CA 1.578 54.690 53.050 0.103 0.000 0.870 29 N CB -0.277 38.223 38.487 0.022 0.000 0.975 29 N HN 0.607 nan 8.380 nan 0.000 0.433 30 E N 0.881 121.068 120.200 -0.021 0.000 2.331 30 E HA -0.123 4.228 4.350 0.003 0.000 0.199 30 E C 1.716 178.269 176.600 -0.078 0.000 1.008 30 E CA 0.467 56.849 56.400 -0.031 0.000 0.843 30 E CB -0.190 29.491 29.700 -0.032 0.000 0.761 30 E HN 0.476 nan 8.360 nan 0.000 0.507 31 R N -0.354 120.005 120.500 -0.235 0.000 2.148 31 R HA -0.056 4.285 4.340 0.003 0.000 0.227 31 R C 0.293 176.379 176.300 -0.357 0.000 1.103 31 R CA 0.739 56.622 56.100 -0.362 0.000 0.983 31 R CB -0.010 29.884 30.300 -0.675 0.000 0.874 31 R HN 0.154 nan 8.270 nan 0.000 0.451 32 Y N 0.324 120.674 120.300 0.084 0.000 2.528 32 Y HA 0.343 4.895 4.550 0.004 0.000 0.335 32 Y C 0.127 176.028 175.900 0.002 0.000 1.093 32 Y CA -1.517 56.590 58.100 0.013 0.000 1.134 32 Y CB 1.197 39.627 38.460 -0.050 0.000 1.253 32 Y HN -0.007 nan 8.280 nan 0.000 0.478 33 E N -0.070 120.201 120.200 0.118 0.000 2.412 33 E HA 0.799 5.150 4.350 0.003 0.000 0.279 33 E C -0.767 175.641 176.600 -0.319 0.000 0.984 33 E CA -1.137 55.275 56.400 0.021 0.000 0.788 33 E CB 2.493 32.298 29.700 0.174 0.000 1.277 33 E HN 0.950 nan 8.360 nan 0.000 0.455 34 G N 0.151 108.481 108.800 -0.783 0.000 2.369 34 G HA2 -0.109 3.853 3.960 0.003 0.000 0.307 34 G HA3 -0.109 3.853 3.960 0.003 0.000 0.307 34 G C -0.635 173.434 174.900 -1.385 0.000 1.327 34 G CA -0.304 43.793 45.100 -1.671 0.000 0.963 34 G HN 0.605 nan 8.290 nan 0.000 0.590 35 Y N -0.060 119.336 120.300 -1.507 0.000 2.128 35 Y HA -0.120 4.431 4.550 0.003 0.000 0.284 35 Y C 2.978 178.767 175.900 -0.185 0.000 1.154 35 Y CA 3.083 60.828 58.100 -0.592 0.000 1.149 35 Y CB -0.444 37.880 38.460 -0.227 0.000 0.976 35 Y HN 0.545 nan 8.280 nan 0.000 0.505 36 C N -1.008 118.374 119.300 0.136 0.000 2.448 36 C HA -0.052 4.410 4.460 0.003 0.000 0.280 36 C C 2.760 177.712 174.990 -0.063 0.000 1.398 36 C CA 0.817 59.880 59.018 0.075 0.000 1.774 36 C CB -1.133 26.674 27.740 0.110 0.000 1.888 36 C HN 0.498 nan 8.230 nan 0.000 0.519 37 V N 0.947 120.805 119.914 -0.094 0.000 2.379 37 V HA -0.146 3.976 4.120 0.003 0.000 0.245 37 V C 2.069 178.188 176.094 0.041 0.000 1.044 37 V CA 2.037 64.331 62.300 -0.011 0.000 1.036 37 V CB -0.567 31.251 31.823 -0.009 0.000 0.664 37 V HN 0.445 nan 8.190 nan 0.000 0.453 38 D N -0.002 120.396 120.400 -0.004 0.000 2.117 38 D HA -0.121 4.521 4.640 0.003 0.000 0.198 38 D C 1.950 178.263 176.300 0.022 0.000 0.982 38 D CA 0.987 55.028 54.000 0.067 0.000 0.828 38 D CB -0.283 40.588 40.800 0.118 0.000 0.967 38 D HN 0.320 nan 8.370 nan 0.000 0.464 39 L N 1.036 122.170 121.223 -0.147 0.000 2.046 39 L HA -0.079 4.263 4.340 0.003 0.000 0.208 39 L C 2.085 178.868 176.870 -0.144 0.000 1.077 39 L CA 1.751 56.469 54.840 -0.202 0.000 0.747 39 L CB -0.849 41.002 42.059 -0.346 0.000 0.896 39 L HN -0.026 nan 8.230 nan 0.000 0.432 40 A N -1.294 121.446 122.820 -0.134 0.000 1.883 40 A HA -0.305 4.017 4.320 0.003 0.000 0.217 40 A C 2.325 179.748 177.584 -0.267 0.000 1.186 40 A CA 1.909 53.801 52.037 -0.242 0.000 0.624 40 A CB -1.294 17.585 19.000 -0.202 0.000 0.822 40 A HN 0.638 nan 8.150 nan 0.000 0.444 41 Y N 0.824 121.049 120.300 -0.125 0.000 2.128 41 Y HA -0.221 4.331 4.550 0.003 0.000 0.284 41 Y C 2.380 178.254 175.900 -0.043 0.000 1.154 41 Y CA 2.251 60.353 58.100 0.004 0.000 1.149 41 Y CB -0.102 38.412 38.460 0.089 0.000 0.976 41 Y HN 0.329 nan 8.280 nan 0.000 0.505 42 E N 0.405 120.595 120.200 -0.017 0.000 2.077 42 E HA -0.201 4.151 4.350 0.003 0.000 0.193 42 E C 2.403 178.958 176.600 -0.074 0.000 0.989 42 E CA 1.704 58.065 56.400 -0.065 0.000 0.800 42 E CB -0.499 29.229 29.700 0.046 0.000 0.746 42 E HN 0.611 nan 8.360 nan 0.000 0.452 43 I N 1.023 121.540 120.570 -0.088 0.000 2.226 43 I HA -0.243 3.929 4.170 0.003 0.000 0.245 43 I C 2.462 178.509 176.117 -0.117 0.000 1.100 43 I CA 1.015 62.276 61.300 -0.066 0.000 1.374 43 I CB -0.346 37.581 38.000 -0.122 0.000 1.057 43 I HN -0.004 nan 8.210 nan 0.000 0.413 44 A N 0.674 123.346 122.820 -0.245 0.000 1.940 44 A HA -0.238 4.084 4.320 0.003 0.000 0.219 44 A C 2.325 179.807 177.584 -0.171 0.000 1.176 44 A CA 1.635 53.540 52.037 -0.221 0.000 0.631 44 A CB -0.460 18.372 19.000 -0.280 0.000 0.814 44 A HN 0.315 nan 8.150 nan 0.000 0.446 45 K N -1.335 118.896 120.400 -0.281 0.000 2.097 45 K HA -0.150 4.172 4.320 0.003 0.000 0.206 45 K C 1.988 178.434 176.600 -0.258 0.000 1.049 45 K CA 1.461 57.554 56.287 -0.322 0.000 0.933 45 K CB -0.277 31.933 32.500 -0.484 0.000 0.717 45 K HN 0.624 nan 8.250 nan 0.000 0.442 46 H N -0.478 118.523 119.070 -0.115 0.000 2.403 46 H HA -0.010 4.548 4.556 0.003 0.000 0.298 46 H C 2.007 177.299 175.328 -0.060 0.000 1.059 46 H CA 1.098 57.102 56.048 -0.073 0.000 1.363 46 H CB 0.246 29.970 29.762 -0.063 0.000 1.410 46 H HN -0.059 nan 8.280 nan 0.000 0.528 47 V N 0.466 120.409 119.914 0.050 0.000 3.306 47 V HA -0.038 4.084 4.120 0.003 0.000 0.264 47 V C 0.649 176.739 176.094 -0.006 0.000 1.149 47 V CA 0.295 62.601 62.300 0.011 0.000 1.143 47 V CB -0.529 31.285 31.823 -0.015 0.000 0.767 47 V HN 0.422 nan 8.190 nan 0.000 0.476 48 R N 0.903 121.389 120.500 -0.024 0.000 3.084 48 R HA -0.170 4.172 4.340 0.003 0.000 0.258 48 R C -0.527 175.772 176.300 -0.002 0.000 0.914 48 R CA 0.752 56.838 56.100 -0.024 0.000 0.646 48 R CB -1.564 28.726 30.300 -0.016 0.000 1.330 48 R HN 0.753 nan 8.270 nan 0.000 0.465 49 I N -3.287 117.291 120.570 0.013 0.000 2.894 49 I HA 0.586 4.758 4.170 0.003 0.000 0.302 49 I C -0.531 175.661 176.117 0.126 0.000 1.188 49 I CA -1.382 59.947 61.300 0.049 0.000 1.014 49 I CB 2.272 40.295 38.000 0.038 0.000 1.242 49 I HN -0.168 nan 8.210 nan 0.000 0.430 50 K N 3.370 123.842 120.400 0.120 0.000 2.156 50 K HA 0.473 4.795 4.320 0.003 0.000 0.271 50 K C -1.669 175.051 176.600 0.199 0.000 0.995 50 K CA -0.230 56.136 56.287 0.131 0.000 0.890 50 K CB 1.341 33.865 32.500 0.040 0.000 1.073 50 K HN 0.739 nan 8.250 nan 0.000 0.454 51 Y N -0.116 120.191 120.300 0.012 0.000 2.615 51 Y HA 0.658 5.210 4.550 0.003 0.000 0.341 51 Y C -1.228 174.690 175.900 0.028 0.000 1.089 51 Y CA -1.556 56.552 58.100 0.013 0.000 1.049 51 Y CB 1.109 39.573 38.460 0.006 0.000 1.296 51 Y HN 0.378 nan 8.280 nan 0.000 0.470 52 K N 2.128 122.561 120.400 0.055 0.000 2.545 52 K HA 0.533 4.854 4.320 0.003 0.000 0.252 52 K C -1.859 174.804 176.600 0.105 0.000 0.948 52 K CA -0.558 55.729 56.287 0.000 0.000 0.827 52 K CB 0.999 33.506 32.500 0.012 0.000 1.128 52 K HN 0.868 nan 8.250 nan 0.000 0.429 53 L N 2.377 123.672 121.223 0.121 0.000 2.416 53 L HA 0.354 4.696 4.340 0.003 0.000 0.272 53 L C 0.089 176.988 176.870 0.048 0.000 1.161 53 L CA -0.299 54.602 54.840 0.102 0.000 0.845 53 L CB 1.352 43.471 42.059 0.101 0.000 1.119 53 L HN 0.632 nan 8.230 nan 0.000 0.464 54 S N 4.076 119.758 115.700 -0.029 0.000 2.779 54 S HA 0.433 4.905 4.470 0.003 0.000 0.293 54 S C -0.392 174.141 174.600 -0.111 0.000 1.150 54 S CA -0.758 57.423 58.200 -0.032 0.000 1.057 54 S CB 0.446 63.647 63.200 0.001 0.000 1.021 54 S HN 0.336 nan 8.310 nan 0.000 0.485 55 I N 4.524 125.002 120.570 -0.153 0.000 2.587 55 I HA 0.072 4.244 4.170 0.003 0.000 0.284 55 I C 1.043 177.097 176.117 -0.104 0.000 1.134 55 I CA 0.120 61.305 61.300 -0.192 0.000 1.410 55 I CB 0.635 38.520 38.000 -0.191 0.000 1.392 55 I HN 0.469 nan 8.210 nan 0.000 0.545 56 V N 8.116 127.957 119.914 -0.120 0.000 2.617 56 V HA 0.065 4.187 4.120 0.003 0.000 0.304 56 V C 1.644 177.708 176.094 -0.050 0.000 1.040 56 V CA 0.842 63.095 62.300 -0.079 0.000 1.149 56 V CB 1.095 32.858 31.823 -0.100 0.000 0.914 56 V HN 1.028 nan 8.190 nan 0.000 0.487 57 G N 5.011 113.800 108.800 -0.018 0.000 2.491 57 G HA2 -0.288 3.674 3.960 0.003 0.000 0.218 57 G HA3 -0.288 3.674 3.960 0.003 0.000 0.218 57 G C 0.869 175.769 174.900 0.001 0.000 1.180 57 G CA 1.056 46.156 45.100 -0.000 0.000 0.774 57 G HN 1.038 nan 8.290 nan 0.000 0.562 58 D N -0.481 119.920 120.400 0.001 0.000 2.349 58 D HA 0.236 4.877 4.640 0.003 0.000 0.224 58 D C 1.743 178.040 176.300 -0.004 0.000 1.029 58 D CA 0.641 54.646 54.000 0.009 0.000 0.879 58 D CB -0.731 40.083 40.800 0.024 0.000 0.906 58 D HN 0.551 nan 8.370 nan 0.000 0.528 59 G N 0.136 108.914 108.800 -0.037 0.000 2.233 59 G HA2 -0.352 3.609 3.960 0.003 0.000 0.270 59 G HA3 -0.352 3.609 3.960 0.003 0.000 0.270 59 G C 0.034 174.881 174.900 -0.087 0.000 1.011 59 G CA 0.597 45.654 45.100 -0.071 0.000 0.762 59 G HN 0.506 nan 8.290 nan 0.000 0.511 60 K N -1.619 118.739 120.400 -0.070 0.000 2.221 60 K HA 0.588 4.910 4.320 0.003 0.000 0.243 60 K C 0.645 177.187 176.600 -0.095 0.000 0.968 60 K CA -1.069 55.207 56.287 -0.019 0.000 0.846 60 K CB 1.187 33.730 32.500 0.072 0.000 1.141 60 K HN 0.009 nan 8.250 nan 0.000 0.434 61 Y N 0.609 120.940 120.300 0.051 0.000 2.130 61 Y HA 0.035 4.587 4.550 0.003 0.000 0.287 61 Y C 1.192 177.143 175.900 0.085 0.000 1.124 61 Y CA 1.248 59.376 58.100 0.046 0.000 1.118 61 Y CB 0.409 38.895 38.460 0.043 0.000 0.994 61 Y HN 0.790 nan 8.280 nan 0.000 0.497 62 G N -0.954 108.020 108.800 0.289 0.000 2.088 62 G HA2 0.507 4.469 3.960 0.003 0.000 0.222 62 G HA3 0.507 4.469 3.960 0.003 0.000 0.222 62 G C -1.854 173.267 174.900 0.368 0.000 1.690 62 G CA -0.381 44.903 45.100 0.306 0.000 0.923 62 G HN 0.455 nan 8.290 nan 0.000 0.730 63 A N 2.119 125.148 122.820 0.348 0.000 2.604 63 A HA 0.904 5.226 4.320 0.003 0.000 0.295 63 A C -0.450 177.006 177.584 -0.214 0.000 1.067 63 A CA -0.764 51.355 52.037 0.136 0.000 0.683 63 A CB 1.739 20.768 19.000 0.048 0.000 1.281 63 A HN 1.141 nan 8.150 nan 0.000 0.407 64 R N 1.590 121.598 120.500 -0.820 0.000 2.229 64 R HA 0.247 4.588 4.340 0.003 0.000 0.328 64 R C -0.967 175.048 176.300 -0.476 0.000 1.009 64 R CA -0.462 55.002 56.100 -1.061 0.000 0.864 64 R CB 0.665 29.938 30.300 -1.713 0.000 1.085 64 R HN 0.793 nan 8.270 nan 0.000 0.453 65 D N 5.953 126.174 120.400 -0.298 0.000 2.363 65 D HA 0.026 4.668 4.640 0.003 0.000 0.263 65 D C -1.637 174.569 176.300 -0.158 0.000 1.258 65 D CA -1.671 52.229 54.000 -0.166 0.000 0.907 65 D CB 1.623 42.364 40.800 -0.097 0.000 1.107 65 D HN 0.377 nan 8.370 nan 0.000 0.495 66 P HA -0.160 nan 4.420 nan 0.000 0.218 66 P C 0.959 178.218 177.300 -0.068 0.000 1.146 66 P CA 0.962 64.005 63.100 -0.096 0.000 0.820 66 P CB 0.470 32.131 31.700 -0.065 0.000 0.778 67 E N -0.849 119.316 120.200 -0.059 0.000 2.002 67 E HA -0.099 4.253 4.350 0.003 0.000 0.196 67 E C 2.093 178.668 176.600 -0.041 0.000 0.974 67 E CA 2.069 58.445 56.400 -0.040 0.000 0.853 67 E CB -1.506 28.174 29.700 -0.033 0.000 0.808 67 E HN 0.266 nan 8.360 nan 0.000 0.492 68 T N -0.534 113.994 114.554 -0.042 0.000 3.007 68 T HA -0.072 4.280 4.350 0.003 0.000 0.270 68 T C 0.820 175.499 174.700 -0.036 0.000 1.107 68 T CA 0.897 62.976 62.100 -0.034 0.000 1.118 68 T CB 0.023 68.872 68.868 -0.033 0.000 0.889 68 T HN 0.067 nan 8.240 nan 0.000 0.506 69 K N 0.168 120.525 120.400 -0.073 0.000 3.281 69 K HA -0.113 4.209 4.320 0.003 0.000 0.295 69 K C -0.164 176.385 176.600 -0.086 0.000 1.233 69 K CA 0.462 56.687 56.287 -0.104 0.000 0.866 69 K CB -2.365 30.111 32.500 -0.041 0.000 1.265 69 K HN 0.601 nan 8.250 nan 0.000 0.482 70 I N 0.353 120.892 120.570 -0.052 0.000 2.396 70 I HA 0.177 4.349 4.170 0.003 0.000 0.292 70 I C 0.639 176.796 176.117 0.067 0.000 0.999 70 I CA -0.718 60.635 61.300 0.088 0.000 1.310 70 I CB 0.569 38.590 38.000 0.035 0.000 1.404 70 I HN -0.050 nan 8.210 nan 0.000 0.496 71 W N 5.872 127.344 121.300 0.286 0.000 2.316 71 W HA 0.205 4.864 4.660 -0.002 0.000 0.311 71 W C 0.448 177.094 176.519 0.211 0.000 1.217 71 W CA -0.134 57.325 57.345 0.190 0.000 1.199 71 W CB 0.543 30.053 29.460 0.083 0.000 1.202 71 W HN 0.522 nan 8.180 nan 0.000 0.528 72 N N 1.620 120.525 118.700 0.342 0.000 2.725 72 N HA 0.788 5.530 4.740 0.003 0.000 0.312 72 N C 0.619 176.258 175.510 0.215 0.000 1.295 72 N CA 0.029 53.215 53.050 0.228 0.000 0.914 72 N CB -0.159 38.406 38.487 0.130 0.000 1.177 72 N HN 0.675 nan 8.380 nan 0.000 0.601 73 G N -0.832 108.047 108.800 0.130 0.000 2.641 73 G HA2 -0.311 3.650 3.960 0.003 0.000 0.254 73 G HA3 -0.311 3.650 3.960 0.003 0.000 0.254 73 G C 0.617 175.549 174.900 0.053 0.000 1.315 73 G CA 0.540 45.688 45.100 0.079 0.000 0.907 73 G HN 0.679 nan 8.290 nan 0.000 0.572 74 M N -0.599 119.000 119.600 -0.001 0.000 2.159 74 M HA -0.090 4.391 4.480 0.003 0.000 0.263 74 M C 2.784 179.065 176.300 -0.033 0.000 1.063 74 M CA 1.875 57.155 55.300 -0.034 0.000 1.110 74 M CB -0.522 32.035 32.600 -0.072 0.000 1.374 74 M HN 0.379 nan 8.290 nan 0.000 0.411 75 V N 0.400 120.313 119.914 -0.001 0.000 2.287 75 V HA -0.229 3.892 4.120 0.003 0.000 0.248 75 V C 2.582 178.602 176.094 -0.123 0.000 1.053 75 V CA 2.266 64.502 62.300 -0.107 0.000 1.027 75 V CB -1.678 30.103 31.823 -0.071 0.000 0.646 75 V HN 0.638 nan 8.190 nan 0.000 0.447 76 G N -0.523 108.323 108.800 0.077 0.000 2.422 76 G HA2 -0.214 3.748 3.960 0.003 0.000 0.218 76 G HA3 -0.214 3.748 3.960 0.003 0.000 0.218 76 G C 1.453 176.417 174.900 0.106 0.000 1.146 76 G CA 0.641 45.843 45.100 0.170 0.000 0.769 76 G HN 0.488 nan 8.290 nan 0.000 0.547 77 E N 0.506 120.743 120.200 0.061 0.000 2.085 77 E HA -0.079 4.273 4.350 0.003 0.000 0.194 77 E C 2.673 179.253 176.600 -0.033 0.000 0.994 77 E CA 0.611 57.034 56.400 0.038 0.000 0.801 77 E CB -0.345 29.357 29.700 0.003 0.000 0.743 77 E HN 0.475 nan 8.360 nan 0.000 0.453 78 L N 0.130 121.284 121.223 -0.116 0.000 2.044 78 L HA -0.115 4.227 4.340 0.003 0.000 0.205 78 L C 2.589 179.319 176.870 -0.234 0.000 1.075 78 L CA 0.596 55.334 54.840 -0.170 0.000 0.747 78 L CB -0.586 41.338 42.059 -0.225 0.000 0.903 78 L HN -0.046 nan 8.230 nan 0.000 0.435 79 V N -0.881 118.808 119.914 -0.375 0.000 2.332 79 V HA -0.302 3.820 4.120 0.003 0.000 0.248 79 V C 1.720 177.478 176.094 -0.560 0.000 1.055 79 V CA 1.801 63.765 62.300 -0.561 0.000 1.038 79 V CB -0.681 30.628 31.823 -0.857 0.000 0.651 79 V HN 0.378 nan 8.190 nan 0.000 0.450 80 Y N 0.217 120.503 120.300 -0.024 0.000 2.493 80 Y HA 0.481 5.032 4.550 0.003 0.000 0.275 80 Y C 1.753 177.646 175.900 -0.013 0.000 1.183 80 Y CA -0.116 57.983 58.100 -0.003 0.000 1.258 80 Y CB -0.354 38.118 38.460 0.020 0.000 1.108 80 Y HN 0.297 nan 8.280 nan 0.000 0.521 81 G N 0.875 109.686 108.800 0.019 0.000 2.221 81 G HA2 -0.348 3.614 3.960 0.003 0.000 0.265 81 G HA3 -0.348 3.614 3.960 0.003 0.000 0.265 81 G C 1.198 176.115 174.900 0.028 0.000 1.041 81 G CA 0.347 45.454 45.100 0.012 0.000 0.807 81 G HN 0.486 nan 8.290 nan 0.000 0.502 82 R N -0.475 120.048 120.500 0.039 0.000 2.312 82 R HA 0.522 4.864 4.340 0.003 0.000 0.205 82 R C 1.019 177.326 176.300 0.012 0.000 0.904 82 R CA 0.938 57.059 56.100 0.035 0.000 1.052 82 R CB 0.542 30.875 30.300 0.055 0.000 1.014 82 R HN 0.736 nan 8.270 nan 0.000 0.503 83 A N -0.007 122.808 122.820 -0.008 0.000 2.549 83 A HA 0.318 4.640 4.320 0.003 0.000 0.297 83 A C -0.718 176.844 177.584 -0.038 0.000 1.061 83 A CA -0.809 51.216 52.037 -0.021 0.000 0.690 83 A CB 1.583 20.563 19.000 -0.033 0.000 1.287 83 A HN -0.029 nan 8.150 nan 0.000 0.402 84 D N 0.236 120.617 120.400 -0.031 0.000 2.301 84 D HA 0.228 4.870 4.640 0.003 0.000 0.206 84 D C 0.191 176.454 176.300 -0.062 0.000 0.979 84 D CA 1.328 55.304 54.000 -0.041 0.000 0.874 84 D CB 0.530 41.318 40.800 -0.019 0.000 0.968 84 D HN 0.522 nan 8.370 nan 0.000 0.510 85 I N -0.187 120.346 120.570 -0.061 0.000 3.006 85 I HA 0.444 4.615 4.170 0.003 0.000 0.306 85 I C -1.381 174.689 176.117 -0.079 0.000 1.250 85 I CA -1.116 60.137 61.300 -0.079 0.000 0.996 85 I CB 2.626 40.581 38.000 -0.075 0.000 1.261 85 I HN -0.261 nan 8.210 nan 0.000 0.442 86 A N 3.949 126.717 122.820 -0.087 0.000 2.357 86 A HA 0.770 5.092 4.320 0.003 0.000 0.295 86 A C -1.248 176.309 177.584 -0.046 0.000 1.121 86 A CA -0.466 51.526 52.037 -0.075 0.000 0.742 86 A CB 1.343 20.291 19.000 -0.088 0.000 1.181 86 A HN 0.362 nan 8.150 nan 0.000 0.454 87 V N 2.125 122.003 119.914 -0.060 0.000 2.304 87 V HA 0.780 4.902 4.120 0.003 0.000 0.278 87 V C 0.300 176.362 176.094 -0.053 0.000 1.018 87 V CA 0.538 62.802 62.300 -0.060 0.000 0.814 87 V CB 0.372 32.123 31.823 -0.120 0.000 1.021 87 V HN 1.529 nan 8.190 nan 0.000 0.440 88 A N 6.478 129.299 122.820 0.001 0.000 2.540 88 A HA 0.824 5.146 4.320 0.003 0.000 0.291 88 A C -3.044 174.459 177.584 -0.135 0.000 1.083 88 A CA -0.949 51.045 52.037 -0.072 0.000 0.650 88 A CB 1.542 20.477 19.000 -0.110 0.000 1.292 88 A HN 0.417 nan 8.150 nan 0.000 0.435 89 P HA 0.292 nan 4.420 nan 0.000 0.230 89 P C -0.851 175.955 177.300 -0.823 0.000 1.791 89 P CA 0.186 62.490 63.100 -1.326 0.000 1.020 89 P CB -0.357 30.245 31.700 -1.830 0.000 1.977 90 L N 2.367 123.433 121.223 -0.262 0.000 2.257 90 L HA 0.321 4.663 4.340 0.003 0.000 0.290 90 L C 0.128 177.082 176.870 0.139 0.000 1.044 90 L CA 0.098 54.989 54.840 0.085 0.000 0.810 90 L CB 0.798 43.014 42.059 0.262 0.000 1.193 90 L HN -0.020 nan 8.230 nan 0.000 0.425 91 T N 6.245 120.861 114.554 0.104 0.000 2.901 91 T HA 0.310 4.662 4.350 0.003 0.000 0.301 91 T C 0.538 175.071 174.700 -0.278 0.000 1.012 91 T CA 0.054 62.159 62.100 0.008 0.000 1.135 91 T CB 0.096 68.945 68.868 -0.032 0.000 0.936 91 T HN 0.400 nan 8.240 nan 0.000 0.539 92 I N 4.396 124.633 120.570 -0.556 0.000 2.436 92 I HA 0.215 4.387 4.170 0.003 0.000 0.289 92 I C 1.113 176.946 176.117 -0.474 0.000 1.083 92 I CA -0.082 60.617 61.300 -1.001 0.000 1.372 92 I CB 0.129 37.631 38.000 -0.831 0.000 1.408 92 I HN 0.726 nan 8.210 nan 0.000 0.516 93 T N 2.701 117.064 114.554 -0.318 0.000 2.901 93 T HA 0.333 4.685 4.350 0.003 0.000 0.293 93 T C 0.484 175.168 174.700 -0.027 0.000 1.084 93 T CA -0.883 61.150 62.100 -0.111 0.000 1.008 93 T CB 1.842 70.699 68.868 -0.018 0.000 1.170 93 T HN 0.347 nan 8.240 nan 0.000 0.509 94 L N 2.357 123.577 121.223 -0.005 0.000 1.994 94 L HA -0.010 4.332 4.340 0.003 0.000 0.208 94 L C 2.714 179.629 176.870 0.075 0.000 1.071 94 L CA 2.568 57.423 54.840 0.024 0.000 0.745 94 L CB -1.021 41.045 42.059 0.011 0.000 0.892 94 L HN 0.784 nan 8.230 nan 0.000 0.431 95 V N -2.269 117.711 119.914 0.110 0.000 2.469 95 V HA -0.253 3.869 4.120 0.003 0.000 0.251 95 V C 2.569 178.795 176.094 0.220 0.000 1.064 95 V CA 2.005 64.427 62.300 0.202 0.000 1.066 95 V CB -1.113 30.869 31.823 0.266 0.000 0.667 95 V HN 0.475 nan 8.190 nan 0.000 0.461 96 R N -0.206 120.397 120.500 0.173 0.000 2.075 96 R HA 0.000 4.342 4.340 0.003 0.000 0.226 96 R C 2.504 178.851 176.300 0.077 0.000 1.114 96 R CA 1.166 57.305 56.100 0.065 0.000 0.972 96 R CB -0.378 30.090 30.300 0.279 0.000 0.869 96 R HN 0.477 nan 8.270 nan 0.000 0.437 97 E N 1.131 121.451 120.200 0.200 0.000 2.219 97 E HA -0.217 4.135 4.350 0.003 0.000 0.198 97 E C 1.560 178.183 176.600 0.039 0.000 0.998 97 E CA 1.247 57.750 56.400 0.171 0.000 0.818 97 E CB 0.058 29.838 29.700 0.134 0.000 0.741 97 E HN 0.470 nan 8.360 nan 0.000 0.477 98 E N -0.092 120.122 120.200 0.025 0.000 2.274 98 E HA -0.104 4.248 4.350 0.003 0.000 0.194 98 E C 2.023 178.589 176.600 -0.057 0.000 0.996 98 E CA 1.196 57.600 56.400 0.007 0.000 0.840 98 E CB 0.243 29.976 29.700 0.056 0.000 0.772 98 E HN 0.215 nan 8.360 nan 0.000 0.491 99 V N -1.535 118.281 119.914 -0.163 0.000 3.635 99 V HA 0.274 4.395 4.120 0.003 0.000 0.266 99 V C 0.743 176.634 176.094 -0.338 0.000 1.316 99 V CA -0.295 61.832 62.300 -0.288 0.000 1.060 99 V CB -0.292 31.209 31.823 -0.537 0.000 0.820 99 V HN 0.128 nan 8.190 nan 0.000 0.447 100 I N -2.928 117.445 120.570 -0.327 0.000 3.174 100 I HA 0.748 4.920 4.170 0.003 0.000 0.313 100 I C -1.569 174.365 176.117 -0.305 0.000 1.155 100 I CA -0.830 60.251 61.300 -0.365 0.000 0.977 100 I CB 2.188 39.872 38.000 -0.527 0.000 1.248 100 I HN -0.206 nan 8.210 nan 0.000 0.453 101 D N 1.862 122.077 120.400 -0.309 0.000 2.163 101 D HA 0.568 5.210 4.640 0.003 0.000 0.248 101 D C -1.371 174.753 176.300 -0.293 0.000 1.035 101 D CA 0.282 54.167 54.000 -0.191 0.000 0.872 101 D CB 1.881 42.611 40.800 -0.115 0.000 1.183 101 D HN 0.297 nan 8.370 nan 0.000 0.445 102 F N 0.493 120.421 119.950 -0.036 0.000 2.520 102 F HA 0.239 4.766 4.527 0.001 0.000 0.322 102 F C 0.975 176.775 175.800 0.001 0.000 1.103 102 F CA -0.809 57.183 58.000 -0.014 0.000 0.926 102 F CB 1.584 40.572 39.000 -0.019 0.000 1.154 102 F HN 0.143 nan 8.300 nan 0.000 0.453 103 S N 2.564 118.413 115.700 0.248 0.000 2.634 103 S HA 0.414 4.886 4.470 0.003 0.000 0.261 103 S C 0.005 174.693 174.600 0.147 0.000 1.271 103 S CA -0.981 57.315 58.200 0.160 0.000 0.985 103 S CB 0.639 63.938 63.200 0.164 0.000 0.968 103 S HN 0.396 nan 8.310 nan 0.000 0.568 104 K N 1.825 122.280 120.400 0.092 0.000 2.336 104 K HA 0.283 4.605 4.320 0.003 0.000 0.262 104 K C -2.279 174.355 176.600 0.056 0.000 0.992 104 K CA -1.827 54.488 56.287 0.047 0.000 0.927 104 K CB -0.413 32.105 32.500 0.030 0.000 0.956 104 K HN 0.561 nan 8.250 nan 0.000 0.495 105 P HA -0.002 nan 4.420 nan 0.000 0.268 105 P C 0.025 177.314 177.300 -0.019 0.000 1.205 105 P CA 0.062 63.095 63.100 -0.112 0.000 0.771 105 P CB 0.152 31.726 31.700 -0.210 0.000 0.858 106 F N 0.831 120.835 119.950 0.090 0.000 2.695 106 F HA 0.552 5.081 4.527 0.003 0.000 0.303 106 F C 0.465 176.341 175.800 0.127 0.000 1.091 106 F CA -0.610 57.466 58.000 0.127 0.000 1.300 106 F CB 0.168 39.285 39.000 0.196 0.000 1.071 106 F HN 0.121 nan 8.300 nan 0.000 0.578 107 M N 0.560 119.990 119.600 -0.283 0.000 2.373 107 M HA 0.444 4.926 4.480 0.003 0.000 0.290 107 M C -1.653 174.405 176.300 -0.403 0.000 1.143 107 M CA -0.203 54.955 55.300 -0.237 0.000 0.949 107 M CB 2.005 34.513 32.600 -0.153 0.000 1.756 107 M HN -0.100 nan 8.290 nan 0.000 0.494 108 S N 5.239 120.753 115.700 -0.310 0.000 2.509 108 S HA 0.916 5.388 4.470 0.003 0.000 0.297 108 S C -0.947 173.438 174.600 -0.359 0.000 1.118 108 S CA -0.785 57.220 58.200 -0.324 0.000 1.074 108 S CB 1.502 64.577 63.200 -0.207 0.000 1.038 108 S HN 0.600 nan 8.310 nan 0.000 0.498 109 L N -0.506 120.482 121.223 -0.393 0.000 2.910 109 L HA 1.021 5.363 4.340 0.003 0.000 0.271 109 L C -0.423 176.262 176.870 -0.307 0.000 1.056 109 L CA -0.828 53.803 54.840 -0.348 0.000 1.006 109 L CB 0.790 42.580 42.059 -0.449 0.000 1.589 109 L HN 0.809 nan 8.230 nan 0.000 0.365 110 G N -0.375 108.264 108.800 -0.268 0.000 2.576 110 G HA2 0.571 4.533 3.960 0.003 0.000 0.290 110 G HA3 0.571 4.533 3.960 0.003 0.000 0.290 110 G C -1.465 173.275 174.900 -0.267 0.000 1.442 110 G CA -0.798 44.134 45.100 -0.279 0.000 0.792 110 G HN 0.621 nan 8.290 nan 0.000 0.491 111 I N 1.578 121.930 120.570 -0.364 0.000 2.648 111 I HA 0.349 4.521 4.170 0.003 0.000 0.284 111 I C 0.895 176.880 176.117 -0.219 0.000 1.153 111 I CA 0.292 61.394 61.300 -0.331 0.000 1.426 111 I CB 1.151 38.821 38.000 -0.549 0.000 1.381 111 I HN 0.614 nan 8.210 nan 0.000 0.571 112 S N 6.167 121.788 115.700 -0.132 0.000 2.697 112 S HA 0.717 5.189 4.470 0.003 0.000 0.289 112 S C -0.748 173.823 174.600 -0.047 0.000 1.149 112 S CA -0.981 57.175 58.200 -0.073 0.000 0.850 112 S CB 1.812 64.988 63.200 -0.039 0.000 1.151 112 S HN 0.398 nan 8.310 nan 0.000 0.491 113 I N 1.470 122.027 120.570 -0.022 0.000 2.377 113 I HA 0.421 4.593 4.170 0.003 0.000 0.293 113 I C -0.363 175.763 176.117 0.015 0.000 0.987 113 I CA -0.527 60.762 61.300 -0.019 0.000 1.185 113 I CB 1.740 39.723 38.000 -0.028 0.000 1.341 113 I HN 0.609 nan 8.210 nan 0.000 0.455 114 M N 8.452 128.077 119.600 0.042 0.000 2.227 114 M HA 0.623 5.105 4.480 0.003 0.000 0.335 114 M C -1.231 175.119 176.300 0.084 0.000 1.053 114 M CA -0.544 54.813 55.300 0.094 0.000 0.973 114 M CB 1.447 34.156 32.600 0.182 0.000 1.623 114 M HN 0.627 nan 8.290 nan 0.000 0.434 115 I N 0.959 121.570 120.570 0.068 0.000 2.892 115 I HA 0.590 4.762 4.170 0.003 0.000 0.306 115 I C -1.043 175.116 176.117 0.069 0.000 1.078 115 I CA -1.121 60.214 61.300 0.057 0.000 1.032 115 I CB 1.995 40.013 38.000 0.030 0.000 1.229 115 I HN 0.694 nan 8.210 nan 0.000 0.435 116 K N 3.180 123.623 120.400 0.071 0.000 2.298 116 K HA 0.259 4.581 4.320 0.003 0.000 0.280 116 K C -0.365 176.264 176.600 0.049 0.000 1.032 116 K CA -0.432 55.895 56.287 0.066 0.000 0.958 116 K CB 0.753 33.296 32.500 0.071 0.000 0.978 116 K HN 0.586 nan 8.250 nan 0.000 0.472 117 K N 1.874 122.300 120.400 0.043 0.000 2.530 117 K HA -0.088 4.234 4.320 0.003 0.000 0.280 117 K C 0.807 177.424 176.600 0.029 0.000 1.004 117 K CA 1.275 57.582 56.287 0.034 0.000 1.071 117 K CB 0.203 32.721 32.500 0.031 0.000 0.876 117 K HN 0.984 nan 8.250 nan 0.000 0.487 118 G N 2.121 110.936 108.800 0.024 0.000 2.213 118 G HA2 -0.243 3.719 3.960 0.003 0.000 0.236 118 G HA3 -0.243 3.719 3.960 0.003 0.000 0.236 118 G C 0.203 175.115 174.900 0.020 0.000 0.991 118 G CA -0.008 45.105 45.100 0.021 0.000 0.629 118 G HN 0.580 nan 8.290 nan 0.000 0.517 119 T N 4.060 118.627 114.554 0.022 0.000 2.853 119 T HA 0.451 4.802 4.350 0.003 0.000 0.298 119 T C -1.503 173.203 174.700 0.010 0.000 0.978 119 T CA 0.144 62.256 62.100 0.020 0.000 1.152 119 T CB 1.622 70.505 68.868 0.024 0.000 0.914 119 T HN 0.222 nan 8.240 nan 0.000 0.539 120 P HA 0.249 nan 4.420 nan 0.000 0.231 120 P C -0.949 176.346 177.300 -0.010 0.000 1.756 120 P CA -0.034 63.066 63.100 -0.000 0.000 0.990 120 P CB -0.294 31.407 31.700 0.001 0.000 1.973 121 I N 1.988 122.551 120.570 -0.012 0.000 2.571 121 I HA 0.216 4.388 4.170 0.003 0.000 0.289 121 I C 0.670 176.775 176.117 -0.020 0.000 1.115 121 I CA -0.464 60.820 61.300 -0.026 0.000 1.045 121 I CB 2.634 40.609 38.000 -0.042 0.000 1.238 121 I HN 0.003 nan 8.210 nan 0.000 0.424 122 E N 2.901 123.088 120.200 -0.020 0.000 2.641 122 E HA 0.179 4.531 4.350 0.003 0.000 0.224 122 E C 0.041 176.634 176.600 -0.010 0.000 0.951 122 E CA 0.170 56.564 56.400 -0.011 0.000 1.102 122 E CB 1.218 30.914 29.700 -0.007 0.000 1.091 122 E HN 0.690 nan 8.360 nan 0.000 0.507 123 S N -1.639 114.050 115.700 -0.018 0.000 2.636 123 S HA 0.614 5.086 4.470 0.003 0.000 0.268 123 S C 0.750 175.341 174.600 -0.015 0.000 1.159 123 S CA -0.201 57.996 58.200 -0.005 0.000 0.815 123 S CB 1.178 64.379 63.200 0.003 0.000 1.130 123 S HN -0.085 nan 8.310 nan 0.000 0.471 124 A N 0.589 123.430 122.820 0.036 0.000 1.969 124 A HA 0.039 4.361 4.320 0.003 0.000 0.218 124 A C 1.684 179.274 177.584 0.010 0.000 1.169 124 A CA 1.923 53.997 52.037 0.062 0.000 0.635 124 A CB -1.178 17.996 19.000 0.289 0.000 0.810 124 A HN 0.870 nan 8.150 nan 0.000 0.445 125 E N 0.810 121.013 120.200 0.005 0.000 2.110 125 E HA -0.145 4.206 4.350 0.003 0.000 0.193 125 E C 1.430 178.009 176.600 -0.035 0.000 0.988 125 E CA 1.322 57.712 56.400 -0.018 0.000 0.804 125 E CB -0.252 29.436 29.700 -0.020 0.000 0.745 125 E HN 0.559 nan 8.360 nan 0.000 0.458 126 D N 0.285 120.658 120.400 -0.044 0.000 2.117 126 D HA -0.119 4.523 4.640 0.003 0.000 0.197 126 D C 2.009 178.256 176.300 -0.089 0.000 0.987 126 D CA 0.811 54.779 54.000 -0.054 0.000 0.829 126 D CB -0.115 40.657 40.800 -0.048 0.000 0.961 126 D HN 0.186 nan 8.370 nan 0.000 0.460 127 L N 0.794 121.921 121.223 -0.159 0.000 2.056 127 L HA -0.127 4.214 4.340 0.003 0.000 0.207 127 L C 2.623 179.368 176.870 -0.208 0.000 1.078 127 L CA 1.065 55.722 54.840 -0.304 0.000 0.749 127 L CB -0.400 41.257 42.059 -0.669 0.000 0.901 127 L HN -0.037 nan 8.230 nan 0.000 0.433 128 A N 1.077 123.823 122.820 -0.122 0.000 1.933 128 A HA -0.216 4.106 4.320 0.003 0.000 0.218 128 A C 2.110 179.701 177.584 0.012 0.000 1.175 128 A CA 1.867 53.909 52.037 0.009 0.000 0.628 128 A CB -0.463 18.564 19.000 0.047 0.000 0.814 128 A HN 0.547 nan 8.150 nan 0.000 0.444 129 K N -0.354 120.037 120.400 -0.014 0.000 2.522 129 K HA 0.086 4.408 4.320 0.003 0.000 0.194 129 K C 0.039 176.629 176.600 -0.017 0.000 1.026 129 K CA 0.307 56.588 56.287 -0.010 0.000 1.119 129 K CB -0.122 32.371 32.500 -0.013 0.000 0.856 129 K HN 0.632 nan 8.250 nan 0.000 0.513 130 Q N -0.788 118.995 119.800 -0.027 0.000 2.553 130 Q HA 0.313 4.654 4.340 0.003 0.000 0.293 130 Q C 0.059 176.024 176.000 -0.059 0.000 1.038 130 Q CA -0.791 54.992 55.803 -0.033 0.000 0.777 130 Q CB 1.490 30.211 28.738 -0.029 0.000 1.487 130 Q HN 0.056 nan 8.270 nan 0.000 0.426 131 T N -4.285 110.232 114.554 -0.061 0.000 3.041 131 T HA 0.171 4.522 4.350 0.003 0.000 0.276 131 T C 0.946 175.609 174.700 -0.063 0.000 0.948 131 T CA 0.444 62.481 62.100 -0.105 0.000 0.885 131 T CB 0.154 68.978 68.868 -0.074 0.000 1.175 131 T HN 0.530 nan 8.240 nan 0.000 0.529 132 E N 1.980 122.164 120.200 -0.026 0.000 2.072 132 E HA 0.114 4.466 4.350 0.003 0.000 0.191 132 E C 0.246 176.857 176.600 0.019 0.000 0.985 132 E CA 0.743 57.143 56.400 -0.000 0.000 0.801 132 E CB -0.332 29.371 29.700 0.005 0.000 0.750 132 E HN 0.709 nan 8.360 nan 0.000 0.452 133 I N 1.396 121.978 120.570 0.021 0.000 2.315 133 I HA 0.333 4.505 4.170 0.003 0.000 0.291 133 I C 0.035 176.211 176.117 0.098 0.000 1.006 133 I CA -0.748 60.590 61.300 0.063 0.000 1.265 133 I CB 1.429 39.458 38.000 0.048 0.000 1.387 133 I HN 0.076 nan 8.210 nan 0.000 0.475 134 A N 6.951 129.863 122.820 0.154 0.000 2.286 134 A HA 0.751 5.073 4.320 0.003 0.000 0.286 134 A C -0.969 176.716 177.584 0.168 0.000 1.097 134 A CA -0.097 52.057 52.037 0.196 0.000 0.821 134 A CB 0.523 19.731 19.000 0.348 0.000 1.076 134 A HN 0.701 nan 8.150 nan 0.000 0.490 135 Y N -2.136 118.191 120.300 0.045 0.000 2.581 135 Y HA 0.775 5.327 4.550 0.002 0.000 0.337 135 Y C -0.016 175.826 175.900 -0.096 0.000 1.108 135 Y CA -0.635 57.271 58.100 -0.323 0.000 1.033 135 Y CB 0.770 39.099 38.460 -0.218 0.000 1.318 135 Y HN 1.136 nan 8.280 nan 0.000 0.459 136 G N -0.142 108.659 108.800 0.002 0.000 2.663 136 G HA2 0.635 4.597 3.960 0.003 0.000 0.299 136 G HA3 0.635 4.597 3.960 0.003 0.000 0.299 136 G C -1.356 173.688 174.900 0.240 0.000 1.372 136 G CA -0.402 44.769 45.100 0.118 0.000 0.781 136 G HN 1.233 nan 8.290 nan 0.000 0.491 137 T N -2.536 112.219 114.554 0.335 0.000 2.838 137 T HA 0.672 5.024 4.350 0.003 0.000 0.292 137 T C -0.679 174.356 174.700 0.559 0.000 1.113 137 T CA -0.629 61.633 62.100 0.271 0.000 1.008 137 T CB 1.566 70.609 68.868 0.291 0.000 1.259 137 T HN 1.044 nan 8.240 nan 0.000 0.520 138 L N 1.506 122.958 121.223 0.382 0.000 2.439 138 L HA 0.499 4.841 4.340 0.003 0.000 0.269 138 L C -0.032 177.048 176.870 0.349 0.000 1.179 138 L CA 0.173 55.267 54.840 0.423 0.000 0.828 138 L CB 0.248 42.485 42.059 0.298 0.000 1.106 138 L HN 0.765 nan 8.230 nan 0.000 0.467 139 D N 1.463 122.046 120.400 0.305 0.000 2.283 139 D HA 0.297 4.939 4.640 0.003 0.000 0.248 139 D C 0.023 176.409 176.300 0.143 0.000 1.072 139 D CA 0.479 54.587 54.000 0.180 0.000 0.929 139 D CB 1.234 42.133 40.800 0.166 0.000 1.182 139 D HN 0.672 nan 8.370 nan 0.000 0.433 140 S N 0.141 115.885 115.700 0.074 0.000 3.749 140 S HA -0.057 4.415 4.470 0.003 0.000 0.348 140 S C 0.286 174.972 174.600 0.143 0.000 1.045 140 S CA 0.636 58.892 58.200 0.093 0.000 1.051 140 S CB -1.533 61.733 63.200 0.111 0.000 0.898 140 S HN 0.765 nan 8.310 nan 0.000 0.472 141 G N 0.561 109.428 108.800 0.112 0.000 2.866 141 G HA2 0.665 4.627 3.960 0.003 0.000 0.289 141 G HA3 0.665 4.627 3.960 0.003 0.000 0.289 141 G C 0.594 175.530 174.900 0.061 0.000 1.396 141 G CA 0.092 45.251 45.100 0.099 0.000 0.848 141 G HN 0.676 nan 8.290 nan 0.000 0.515 142 S N -1.168 114.546 115.700 0.024 0.000 2.402 142 S HA -0.095 4.377 4.470 0.003 0.000 0.229 142 S C 2.050 176.659 174.600 0.016 0.000 1.021 142 S CA 2.168 60.375 58.200 0.012 0.000 0.974 142 S CB -0.536 62.648 63.200 -0.027 0.000 0.800 142 S HN 0.467 nan 8.310 nan 0.000 0.484 143 T N 2.296 116.857 114.554 0.013 0.000 2.708 143 T HA -0.041 4.311 4.350 0.003 0.000 0.266 143 T C 1.763 176.616 174.700 0.254 0.000 1.037 143 T CA 1.607 63.750 62.100 0.072 0.000 1.146 143 T CB -0.304 68.595 68.868 0.052 0.000 0.865 143 T HN 0.557 nan 8.240 nan 0.000 0.435 144 K N 0.795 121.325 120.400 0.217 0.000 2.097 144 K HA -0.165 4.157 4.320 0.003 0.000 0.206 144 K C 2.310 178.924 176.600 0.023 0.000 1.049 144 K CA 1.509 57.938 56.287 0.236 0.000 0.933 144 K CB -0.045 32.522 32.500 0.112 0.000 0.717 144 K HN 0.191 nan 8.250 nan 0.000 0.442 145 E N 0.155 120.341 120.200 -0.022 0.000 2.106 145 E HA -0.187 4.165 4.350 0.003 0.000 0.192 145 E C 1.632 178.136 176.600 -0.160 0.000 0.984 145 E CA 1.094 57.419 56.400 -0.125 0.000 0.806 145 E CB -0.357 29.311 29.700 -0.054 0.000 0.750 145 E HN 0.365 nan 8.360 nan 0.000 0.458 146 F N -0.099 119.712 119.950 -0.231 0.000 2.065 146 F HA -0.212 4.318 4.527 0.004 0.000 0.298 146 F C 1.646 177.188 175.800 -0.431 0.000 1.112 146 F CA 1.773 59.556 58.000 -0.361 0.000 1.212 146 F CB -0.489 38.209 39.000 -0.502 0.000 0.975 146 F HN 0.067 nan 8.300 nan 0.000 0.476 147 F N 0.527 120.389 119.950 -0.147 0.000 2.146 147 F HA -0.084 4.446 4.527 0.004 0.000 0.298 147 F C 2.728 178.131 175.800 -0.662 0.000 1.096 147 F CA 1.774 59.649 58.000 -0.207 0.000 1.275 147 F CB -0.934 38.190 39.000 0.206 0.000 1.008 147 F HN -0.098 nan 8.300 nan 0.000 0.480 148 R N 0.317 120.203 120.500 -1.024 0.000 2.120 148 R HA -0.126 4.216 4.340 0.003 0.000 0.234 148 R C 1.840 177.688 176.300 -0.753 0.000 1.123 148 R CA 1.201 56.302 56.100 -1.664 0.000 0.975 148 R CB 0.029 29.566 30.300 -1.272 0.000 0.866 148 R HN 0.059 nan 8.270 nan 0.000 0.446 149 R N 0.053 120.247 120.500 -0.511 0.000 2.290 149 R HA 0.141 4.483 4.340 0.003 0.000 0.197 149 R C 0.704 176.815 176.300 -0.315 0.000 0.913 149 R CA 0.102 56.000 56.100 -0.337 0.000 1.040 149 R CB -0.152 29.988 30.300 -0.267 0.000 0.992 149 R HN 0.024 nan 8.270 nan 0.000 0.500 150 S N 1.420 116.867 115.700 -0.421 0.000 2.558 150 S HA 0.023 4.495 4.470 0.003 0.000 0.288 150 S C 0.944 175.465 174.600 -0.131 0.000 1.318 150 S CA 0.110 58.100 58.200 -0.349 0.000 1.056 150 S CB 0.540 63.490 63.200 -0.416 0.000 0.853 150 S HN 0.037 nan 8.310 nan 0.000 0.505 151 K N 3.008 123.352 120.400 -0.094 0.000 2.358 151 K HA 0.203 4.525 4.320 0.003 0.000 0.200 151 K C -0.452 176.134 176.600 -0.023 0.000 1.030 151 K CA -0.052 56.211 56.287 -0.040 0.000 1.097 151 K CB 0.056 32.530 32.500 -0.043 0.000 0.862 151 K HN 0.473 nan 8.250 nan 0.000 0.534 152 I N 1.361 121.919 120.570 -0.020 0.000 2.396 152 I HA 0.032 4.204 4.170 0.003 0.000 0.289 152 I C 1.592 177.659 176.117 -0.084 0.000 1.056 152 I CA -0.081 61.178 61.300 -0.069 0.000 1.365 152 I CB 1.138 39.063 38.000 -0.125 0.000 1.407 152 I HN 0.042 nan 8.210 nan 0.000 0.509 153 A N 6.001 128.773 122.820 -0.080 0.000 1.882 153 A HA -0.246 4.075 4.320 0.003 0.000 0.220 153 A C 2.287 179.846 177.584 -0.041 0.000 1.253 153 A CA 2.679 54.690 52.037 -0.043 0.000 0.664 153 A CB -1.162 17.810 19.000 -0.047 0.000 0.838 153 A HN 0.650 nan 8.150 nan 0.000 0.460 154 V N -1.315 118.503 119.914 -0.160 0.000 2.380 154 V HA -0.270 3.852 4.120 0.003 0.000 0.251 154 V C 2.325 178.460 176.094 0.068 0.000 1.063 154 V CA 2.581 64.805 62.300 -0.126 0.000 1.055 154 V CB -0.759 30.900 31.823 -0.273 0.000 0.657 154 V HN 0.650 nan 8.190 nan 0.000 0.455 155 Y N 0.687 121.102 120.300 0.191 0.000 2.337 155 Y HA 0.055 4.606 4.550 0.002 0.000 0.293 155 Y C 2.524 178.632 175.900 0.346 0.000 1.123 155 Y CA 0.921 59.215 58.100 0.323 0.000 1.201 155 Y CB -0.829 37.721 38.460 0.150 0.000 1.011 155 Y HN 0.388 nan 8.280 nan 0.000 0.545 156 E N 0.430 120.829 120.200 0.333 0.000 2.110 156 E HA -0.214 4.138 4.350 0.003 0.000 0.193 156 E C 2.091 178.890 176.600 0.333 0.000 0.988 156 E CA 1.131 57.717 56.400 0.310 0.000 0.804 156 E CB -0.069 29.738 29.700 0.178 0.000 0.745 156 E HN 0.370 nan 8.360 nan 0.000 0.458 157 K N 0.685 121.245 120.400 0.265 0.000 2.025 157 K HA -0.131 4.191 4.320 0.003 0.000 0.207 157 K C 2.139 178.930 176.600 0.317 0.000 1.049 157 K CA 1.241 57.667 56.287 0.232 0.000 0.933 157 K CB 0.018 32.616 32.500 0.163 0.000 0.714 157 K HN 0.058 nan 8.250 nan 0.000 0.438 158 M N -0.369 119.479 119.600 0.414 0.000 2.117 158 M HA -0.200 4.282 4.480 0.003 0.000 0.262 158 M C 2.089 178.667 176.300 0.465 0.000 1.065 158 M CA 1.544 57.155 55.300 0.517 0.000 1.114 158 M CB -0.453 32.445 32.600 0.496 0.000 1.361 158 M HN 0.426 nan 8.290 nan 0.000 0.408 159 W N 0.327 121.804 121.300 0.295 0.000 2.358 159 W HA -0.205 4.458 4.660 0.005 0.000 0.303 159 W C 2.414 179.028 176.519 0.158 0.000 1.208 159 W CA 1.601 59.086 57.345 0.234 0.000 1.274 159 W CB -0.310 29.313 29.460 0.271 0.000 1.138 159 W HN 0.216 nan 8.180 nan 0.000 0.515 160 S N -0.157 115.585 115.700 0.070 0.000 2.400 160 S HA -0.302 4.170 4.470 0.003 0.000 0.232 160 S C 1.708 176.232 174.600 -0.127 0.000 1.025 160 S CA 1.723 59.869 58.200 -0.090 0.000 0.993 160 S CB -0.924 62.315 63.200 0.064 0.000 0.808 160 S HN 0.493 nan 8.310 nan 0.000 0.478 161 Y N 1.350 121.577 120.300 -0.122 0.000 2.206 161 Y HA 0.136 4.688 4.550 0.003 0.000 0.292 161 Y C 2.075 177.791 175.900 -0.306 0.000 1.123 161 Y CA 1.663 59.653 58.100 -0.183 0.000 1.142 161 Y CB -0.555 37.810 38.460 -0.157 0.000 1.006 161 Y HN 0.221 nan 8.280 nan 0.000 0.518 162 M N 0.535 119.660 119.600 -0.792 0.000 2.213 162 M HA -0.175 4.306 4.480 0.003 0.000 0.263 162 M C 2.282 178.174 176.300 -0.680 0.000 1.062 162 M CA 1.852 56.595 55.300 -0.928 0.000 1.105 162 M CB -0.379 31.927 32.600 -0.489 0.000 1.385 162 M HN 0.214 nan 8.290 nan 0.000 0.417 163 K N 0.782 120.760 120.400 -0.703 0.000 2.152 163 K HA -0.127 4.195 4.320 0.003 0.000 0.206 163 K C 1.023 177.413 176.600 -0.351 0.000 1.048 163 K CA 1.647 57.535 56.287 -0.665 0.000 0.933 163 K CB 0.073 31.924 32.500 -1.081 0.000 0.721 163 K HN 0.359 nan 8.250 nan 0.000 0.447 164 S N -0.972 114.502 115.700 -0.376 0.000 2.711 164 S HA 0.456 4.928 4.470 0.003 0.000 0.247 164 S C -0.204 174.226 174.600 -0.284 0.000 1.079 164 S CA -0.727 57.321 58.200 -0.253 0.000 1.050 164 S CB 0.981 64.071 63.200 -0.183 0.000 0.885 164 S HN 0.289 nan 8.310 nan 0.000 0.498 165 A N 1.549 124.118 122.820 -0.418 0.000 2.354 165 A HA 0.683 5.005 4.320 0.003 0.000 0.269 165 A C 0.130 177.584 177.584 -0.216 0.000 1.109 165 A CA -0.249 51.540 52.037 -0.412 0.000 0.800 165 A CB 0.427 19.016 19.000 -0.684 0.000 1.045 165 A HN 0.423 nan 8.150 nan 0.000 0.489 166 E N 2.412 122.531 120.200 -0.134 0.000 2.265 166 E HA 0.402 4.753 4.350 0.003 0.000 0.262 166 E C -2.234 174.332 176.600 -0.057 0.000 0.889 166 E CA -1.197 55.154 56.400 -0.082 0.000 0.789 166 E CB 1.535 31.200 29.700 -0.058 0.000 1.221 166 E HN 0.753 nan 8.360 nan 0.000 0.414 167 P HA 0.131 nan 4.420 nan 0.000 0.275 167 P C 0.154 177.398 177.300 -0.093 0.000 1.266 167 P CA -0.483 62.578 63.100 -0.065 0.000 0.793 167 P CB 0.672 32.335 31.700 -0.061 0.000 1.074 168 S N -0.625 115.033 115.700 -0.070 0.000 2.558 168 S HA 0.015 4.487 4.470 0.003 0.000 0.291 168 S C 1.052 175.573 174.600 -0.131 0.000 1.306 168 S CA -0.181 57.975 58.200 -0.073 0.000 1.056 168 S CB -0.195 63.032 63.200 0.045 0.000 0.836 168 S HN 0.363 nan 8.310 nan 0.000 0.504 169 V N 2.754 122.495 119.914 -0.288 0.000 3.578 169 V HA 0.487 4.609 4.120 0.003 0.000 0.290 169 V C -0.217 175.778 176.094 -0.164 0.000 1.376 169 V CA -0.296 61.879 62.300 -0.207 0.000 1.083 169 V CB -0.897 30.771 31.823 -0.257 0.000 0.911 169 V HN 0.615 nan 8.190 nan 0.000 0.433 170 F N 2.841 122.869 119.950 0.131 0.000 2.411 170 F HA 0.645 5.174 4.527 0.004 0.000 0.355 170 F C 1.059 176.952 175.800 0.156 0.000 1.117 170 F CA -0.479 57.630 58.000 0.183 0.000 1.139 170 F CB 1.195 40.279 39.000 0.140 0.000 1.120 170 F HN 0.134 nan 8.300 nan 0.000 0.493 171 T N -0.139 114.645 114.554 0.383 0.000 2.934 171 T HA 0.308 4.660 4.350 0.003 0.000 0.283 171 T C 0.970 175.813 174.700 0.239 0.000 1.005 171 T CA -0.960 61.278 62.100 0.230 0.000 1.041 171 T CB 1.603 70.556 68.868 0.141 0.000 1.042 171 T HN 0.633 nan 8.240 nan 0.000 0.505 172 K N 0.423 120.918 120.400 0.158 0.000 2.305 172 K HA 0.080 4.402 4.320 0.003 0.000 0.199 172 K C 0.832 177.531 176.600 0.166 0.000 1.047 172 K CA 0.442 56.818 56.287 0.148 0.000 0.976 172 K CB -0.424 32.135 32.500 0.098 0.000 0.765 172 K HN 0.820 nan 8.250 nan 0.000 0.474 173 T N -3.289 111.363 114.554 0.163 0.000 2.864 173 T HA 0.260 4.612 4.350 0.003 0.000 0.299 173 T C 0.713 175.542 174.700 0.216 0.000 1.166 173 T CA -0.669 61.541 62.100 0.182 0.000 1.007 173 T CB 1.742 70.681 68.868 0.117 0.000 1.219 173 T HN -0.098 nan 8.240 nan 0.000 0.506 174 T N 1.087 115.801 114.554 0.266 0.000 2.788 174 T HA 0.007 4.359 4.350 0.003 0.000 0.268 174 T C 2.332 177.133 174.700 0.169 0.000 1.044 174 T CA 1.618 63.917 62.100 0.331 0.000 1.139 174 T CB -0.770 68.292 68.868 0.324 0.000 0.867 174 T HN 0.831 nan 8.240 nan 0.000 0.454 175 A N 2.020 124.910 122.820 0.116 0.000 1.902 175 A HA -0.164 4.158 4.320 0.003 0.000 0.217 175 A C 2.098 179.673 177.584 -0.015 0.000 1.181 175 A CA 1.709 53.782 52.037 0.060 0.000 0.623 175 A CB -0.568 18.469 19.000 0.062 0.000 0.818 175 A HN 0.380 nan 8.150 nan 0.000 0.443 176 D N -0.280 120.100 120.400 -0.034 0.000 2.117 176 D HA -0.094 4.548 4.640 0.003 0.000 0.197 176 D C 2.074 178.227 176.300 -0.245 0.000 0.987 176 D CA 1.465 55.406 54.000 -0.098 0.000 0.829 176 D CB -0.709 40.056 40.800 -0.057 0.000 0.961 176 D HN 0.451 nan 8.370 nan 0.000 0.460 177 G N 1.047 109.575 108.800 -0.453 0.000 2.421 177 G HA2 -0.205 3.757 3.960 0.003 0.000 0.216 177 G HA3 -0.205 3.757 3.960 0.003 0.000 0.216 177 G C 1.914 176.466 174.900 -0.580 0.000 1.171 177 G CA 0.837 45.275 45.100 -1.103 0.000 0.775 177 G HN 0.221 nan 8.290 nan 0.000 0.543 178 V N 1.742 121.482 119.914 -0.291 0.000 2.287 178 V HA -0.176 3.946 4.120 0.003 0.000 0.248 178 V C 3.362 179.446 176.094 -0.016 0.000 1.053 178 V CA 2.135 64.420 62.300 -0.025 0.000 1.027 178 V CB -1.038 30.825 31.823 0.067 0.000 0.646 178 V HN 0.486 nan 8.190 nan 0.000 0.447 179 A N -0.013 122.776 122.820 -0.052 0.000 1.908 179 A HA -0.295 4.027 4.320 0.003 0.000 0.218 179 A C 2.407 179.956 177.584 -0.058 0.000 1.181 179 A CA 2.285 54.298 52.037 -0.040 0.000 0.627 179 A CB -0.608 18.363 19.000 -0.049 0.000 0.818 179 A HN 0.508 nan 8.150 nan 0.000 0.445 180 R N -0.550 119.872 120.500 -0.130 0.000 2.081 180 R HA -0.087 4.255 4.340 0.003 0.000 0.235 180 R C 1.922 178.232 176.300 0.017 0.000 1.131 180 R CA 1.660 57.643 56.100 -0.195 0.000 0.960 180 R CB -0.409 29.549 30.300 -0.569 0.000 0.856 180 R HN 0.298 nan 8.270 nan 0.000 0.436 181 V N 0.914 120.941 119.914 0.188 0.000 2.343 181 V HA -0.243 3.879 4.120 0.003 0.000 0.247 181 V C 2.375 178.553 176.094 0.140 0.000 1.051 181 V CA 2.033 64.498 62.300 0.275 0.000 1.036 181 V CB -0.484 31.485 31.823 0.242 0.000 0.654 181 V HN 0.382 nan 8.190 nan 0.000 0.451 182 R N 0.607 121.157 120.500 0.083 0.000 2.115 182 R HA -0.130 4.212 4.340 0.003 0.000 0.230 182 R C 2.133 178.457 176.300 0.040 0.000 1.111 182 R CA 1.500 57.633 56.100 0.056 0.000 0.976 182 R CB -0.206 30.118 30.300 0.039 0.000 0.870 182 R HN 0.651 nan 8.270 nan 0.000 0.445 183 K N -0.009 120.405 120.400 0.023 0.000 2.374 183 K HA 0.100 4.422 4.320 0.003 0.000 0.196 183 K C 1.275 177.885 176.600 0.017 0.000 1.023 183 K CA 0.801 57.094 56.287 0.010 0.000 1.103 183 K CB 0.626 33.117 32.500 -0.014 0.000 0.848 183 K HN -0.015 nan 8.250 nan 0.000 0.528 184 S N 1.428 117.155 115.700 0.046 0.000 2.562 184 S HA 0.043 4.515 4.470 0.003 0.000 0.221 184 S C 0.303 174.944 174.600 0.069 0.000 0.975 184 S CA -0.228 58.013 58.200 0.069 0.000 0.918 184 S CB -0.418 62.878 63.200 0.159 0.000 0.772 184 S HN 0.382 nan 8.310 nan 0.000 0.531 185 K N 0.742 121.177 120.400 0.058 0.000 3.077 185 K HA -0.173 4.149 4.320 0.003 0.000 0.264 185 K C 0.811 177.445 176.600 0.057 0.000 1.008 185 K CA 0.280 56.596 56.287 0.049 0.000 0.740 185 K CB -2.202 30.319 32.500 0.035 0.000 1.273 185 K HN 0.971 nan 8.250 nan 0.000 0.477 186 G N -0.328 108.517 108.800 0.074 0.000 2.157 186 G HA2 -0.325 3.637 3.960 0.003 0.000 0.248 186 G HA3 -0.325 3.637 3.960 0.003 0.000 0.248 186 G C 0.569 175.521 174.900 0.086 0.000 0.979 186 G CA 0.678 45.821 45.100 0.072 0.000 0.650 186 G HN 0.275 nan 8.290 nan 0.000 0.529 187 K N -0.857 119.612 120.400 0.115 0.000 2.374 187 K HA 0.510 4.832 4.320 0.003 0.000 0.196 187 K C -0.196 176.544 176.600 0.234 0.000 1.023 187 K CA -0.166 56.202 56.287 0.134 0.000 1.103 187 K CB 0.125 32.690 32.500 0.107 0.000 0.848 187 K HN 0.386 nan 8.250 nan 0.000 0.528 188 F N 0.077 120.066 119.950 0.065 0.000 2.557 188 F HA 0.606 5.135 4.527 0.003 0.000 0.316 188 F C -1.260 174.617 175.800 0.128 0.000 1.141 188 F CA -1.359 56.698 58.000 0.095 0.000 0.922 188 F CB 1.225 40.260 39.000 0.059 0.000 1.194 188 F HN -0.137 nan 8.300 nan 0.000 0.443 189 A N 5.255 127.808 122.820 -0.444 0.000 2.340 189 A HA 0.779 5.101 4.320 0.003 0.000 0.331 189 A C -2.080 175.241 177.584 -0.438 0.000 1.140 189 A CA -0.468 51.410 52.037 -0.264 0.000 0.801 189 A CB 0.896 19.814 19.000 -0.137 0.000 1.234 189 A HN 0.657 nan 8.150 nan 0.000 0.469 190 F N 1.371 121.151 119.950 -0.282 0.000 2.520 190 F HA 0.640 5.169 4.527 0.004 0.000 0.322 190 F C -0.942 174.843 175.800 -0.026 0.000 1.103 190 F CA -1.384 56.526 58.000 -0.149 0.000 0.926 190 F CB 1.694 40.735 39.000 0.069 0.000 1.154 190 F HN 0.401 nan 8.300 nan 0.000 0.453 191 L N 7.446 128.369 121.223 -0.499 0.000 2.264 191 L HA 0.494 4.836 4.340 0.003 0.000 0.287 191 L C -1.261 175.274 176.870 -0.559 0.000 1.039 191 L CA -0.724 53.904 54.840 -0.353 0.000 0.829 191 L CB 0.751 42.744 42.059 -0.109 0.000 1.211 191 L HN 0.451 nan 8.230 nan 0.000 0.427 192 L N 0.194 121.202 121.223 -0.358 0.000 2.409 192 L HA 0.601 4.942 4.340 0.003 0.000 0.255 192 L C -0.343 176.463 176.870 -0.107 0.000 1.027 192 L CA -1.327 53.361 54.840 -0.253 0.000 0.834 192 L CB 0.845 42.795 42.059 -0.182 0.000 1.426 192 L HN 0.296 nan 8.230 nan 0.000 0.411 193 E N 0.148 120.310 120.200 -0.064 0.000 2.413 193 E HA 0.132 4.484 4.350 0.003 0.000 0.263 193 E C 0.706 177.322 176.600 0.026 0.000 1.015 193 E CA 0.533 56.906 56.400 -0.046 0.000 0.916 193 E CB 0.714 30.407 29.700 -0.011 0.000 0.947 193 E HN 0.801 nan 8.360 nan 0.000 0.440 194 S N 1.669 117.359 115.700 -0.016 0.000 2.402 194 S HA -0.270 4.202 4.470 0.003 0.000 0.233 194 S C 1.937 176.614 174.600 0.129 0.000 1.030 194 S CA 1.859 60.078 58.200 0.031 0.000 1.003 194 S CB -0.902 62.280 63.200 -0.031 0.000 0.813 194 S HN 0.734 nan 8.310 nan 0.000 0.477 195 T N 0.791 115.438 114.554 0.155 0.000 2.684 195 T HA -0.060 4.292 4.350 0.003 0.000 0.267 195 T C 1.893 176.930 174.700 0.562 0.000 1.036 195 T CA 1.522 63.822 62.100 0.332 0.000 1.148 195 T CB -0.520 68.612 68.868 0.439 0.000 0.863 195 T HN 0.238 nan 8.240 nan 0.000 0.436 196 M N 1.747 121.604 119.600 0.428 0.000 2.099 196 M HA 0.054 4.535 4.480 0.003 0.000 0.262 196 M C 2.387 178.894 176.300 0.346 0.000 1.067 196 M CA 1.092 56.624 55.300 0.388 0.000 1.124 196 M CB -1.655 31.126 32.600 0.302 0.000 1.353 196 M HN 0.278 nan 8.290 nan 0.000 0.410 197 N N 0.955 119.813 118.700 0.263 0.000 2.069 197 N HA -0.177 4.565 4.740 0.003 0.000 0.191 197 N C 1.567 177.217 175.510 0.233 0.000 1.031 197 N CA 1.591 54.768 53.050 0.213 0.000 0.852 197 N CB -0.086 38.486 38.487 0.142 0.000 1.018 197 N HN 0.424 nan 8.380 nan 0.000 0.423 198 E N -1.170 119.201 120.200 0.285 0.000 2.110 198 E HA -0.204 4.148 4.350 0.003 0.000 0.193 198 E C 1.689 178.522 176.600 0.389 0.000 0.988 198 E CA 0.966 57.563 56.400 0.329 0.000 0.804 198 E CB -0.214 29.698 29.700 0.354 0.000 0.745 198 E HN 0.450 nan 8.360 nan 0.000 0.458 199 Y N 1.121 121.600 120.300 0.298 0.000 2.163 199 Y HA -0.213 4.339 4.550 0.003 0.000 0.288 199 Y C 1.901 177.815 175.900 0.023 0.000 1.136 199 Y CA 1.237 59.350 58.100 0.022 0.000 1.147 199 Y CB -0.057 38.236 38.460 -0.279 0.000 0.987 199 Y HN -0.022 nan 8.280 nan 0.000 0.509 200 I N 0.803 121.421 120.570 0.080 0.000 2.208 200 I HA -0.293 3.879 4.170 0.003 0.000 0.245 200 I C 2.240 178.337 176.117 -0.034 0.000 1.097 200 I CA 1.612 62.908 61.300 -0.006 0.000 1.363 200 I CB -1.452 36.627 38.000 0.131 0.000 1.051 200 I HN 0.391 nan 8.210 nan 0.000 0.413 201 E N 0.321 120.545 120.200 0.041 0.000 2.130 201 E HA -0.274 4.077 4.350 0.003 0.000 0.196 201 E C 1.640 178.244 176.600 0.007 0.000 0.998 201 E CA 1.185 57.613 56.400 0.046 0.000 0.806 201 E CB -0.091 29.665 29.700 0.093 0.000 0.738 201 E HN 0.432 nan 8.360 nan 0.000 0.459 202 Q N -0.002 119.775 119.800 -0.039 0.000 2.322 202 Q HA 0.059 4.401 4.340 0.003 0.000 0.203 202 Q C -0.699 175.205 176.000 -0.160 0.000 0.923 202 Q CA 0.240 56.006 55.803 -0.061 0.000 0.949 202 Q CB 0.457 29.185 28.738 -0.016 0.000 1.039 202 Q HN -0.082 nan 8.270 nan 0.000 0.496 203 R N 0.332 120.720 120.500 -0.187 0.000 2.599 203 R HA 0.353 4.695 4.340 0.003 0.000 0.295 203 R C -0.350 175.902 176.300 -0.080 0.000 0.963 203 R CA -0.647 55.344 56.100 -0.183 0.000 0.883 203 R CB 0.955 31.084 30.300 -0.285 0.000 1.171 203 R HN 0.040 nan 8.270 nan 0.000 0.450 204 K N 2.965 123.334 120.400 -0.051 0.000 2.518 204 K HA 0.002 4.324 4.320 0.003 0.000 0.276 204 K C -1.308 175.285 176.600 -0.011 0.000 0.974 204 K CA -0.701 55.575 56.287 -0.020 0.000 0.986 204 K CB 0.438 32.932 32.500 -0.010 0.000 0.901 204 K HN 0.346 nan 8.250 nan 0.000 0.497 205 P HA 0.062 nan 4.420 nan 0.000 0.256 205 P C -0.665 176.639 177.300 0.007 0.000 1.335 205 P CA 0.007 63.110 63.100 0.006 0.000 0.808 205 P CB -0.440 31.267 31.700 0.012 0.000 1.305 206 c N 1.401 120.002 118.600 0.002 0.000 3.899 206 c HA -0.116 4.456 4.570 0.003 0.000 0.297 206 c C 1.126 175.228 174.090 0.020 0.000 1.371 206 c CA 0.942 57.276 56.329 0.008 0.000 2.088 206 c CB -3.076 39.438 42.510 0.008 0.000 1.346 206 c HN 0.526 nan 8.230 nan 0.000 0.658 207 D N -0.520 119.896 120.400 0.026 0.000 2.431 207 D HA 0.164 4.806 4.640 0.003 0.000 0.213 207 D C 0.565 176.891 176.300 0.043 0.000 1.130 207 D CA 0.775 54.794 54.000 0.032 0.000 0.834 207 D CB 0.135 40.954 40.800 0.031 0.000 0.985 207 D HN 0.715 nan 8.370 nan 0.000 0.504 208 T N -1.989 112.595 114.554 0.049 0.000 2.907 208 T HA 0.739 5.091 4.350 0.003 0.000 0.290 208 T C -0.121 174.616 174.700 0.061 0.000 1.066 208 T CA -0.970 61.168 62.100 0.063 0.000 1.012 208 T CB 2.413 71.332 68.868 0.084 0.000 1.184 208 T HN 0.238 nan 8.240 nan 0.000 0.522 209 M N -0.239 119.400 119.600 0.066 0.000 2.534 209 M HA 0.586 5.068 4.480 0.003 0.000 0.280 209 M C -1.519 174.819 176.300 0.064 0.000 1.217 209 M CA -1.063 54.275 55.300 0.062 0.000 0.893 209 M CB 2.311 34.940 32.600 0.048 0.000 1.730 209 M HN 0.745 nan 8.290 nan 0.000 0.483 210 K N 2.447 122.886 120.400 0.065 0.000 2.258 210 K HA 0.628 4.950 4.320 0.003 0.000 0.284 210 K C -1.153 175.469 176.600 0.036 0.000 1.051 210 K CA -0.641 55.680 56.287 0.055 0.000 0.923 210 K CB 1.149 33.688 32.500 0.065 0.000 1.046 210 K HN 0.704 nan 8.250 nan 0.000 0.474 211 V N 1.023 120.951 119.914 0.023 0.000 2.555 211 V HA 0.860 4.982 4.120 0.003 0.000 0.302 211 V C 0.264 176.362 176.094 0.006 0.000 1.038 211 V CA 0.086 62.394 62.300 0.013 0.000 0.887 211 V CB 0.518 32.345 31.823 0.007 0.000 0.991 211 V HN 1.118 nan 8.190 nan 0.000 0.434 212 G N 2.703 111.507 108.800 0.005 0.000 2.828 212 G HA2 0.318 4.280 3.960 0.003 0.000 0.463 212 G HA3 0.318 4.280 3.960 0.003 0.000 0.463 212 G C 0.189 175.089 174.900 -0.000 0.000 1.394 212 G CA -0.073 45.029 45.100 0.004 0.000 0.862 212 G HN 1.962 nan 8.290 nan 0.000 0.540 213 G N -0.566 108.233 108.800 -0.002 0.000 2.557 213 G HA2 0.547 4.509 3.960 0.003 0.000 0.292 213 G HA3 0.547 4.509 3.960 0.003 0.000 0.292 213 G C 0.144 175.029 174.900 -0.026 0.000 1.237 213 G CA -0.151 44.941 45.100 -0.013 0.000 0.978 213 G HN 0.855 nan 8.290 nan 0.000 0.498 214 N N -0.923 117.746 118.700 -0.051 0.000 2.467 214 N HA 0.124 4.866 4.740 0.003 0.000 0.262 214 N C 0.986 176.437 175.510 -0.098 0.000 1.234 214 N CA -0.596 52.397 53.050 -0.094 0.000 0.952 214 N CB 1.545 39.955 38.487 -0.127 0.000 1.158 214 N HN 0.115 nan 8.380 nan 0.000 0.463 215 L N 0.208 121.322 121.223 -0.181 0.000 2.418 215 L HA 0.061 4.402 4.340 0.003 0.000 0.218 215 L C 0.450 177.174 176.870 -0.243 0.000 1.125 215 L CA 1.120 55.841 54.840 -0.198 0.000 0.835 215 L CB -0.625 41.179 42.059 -0.424 0.000 0.953 215 L HN 0.680 nan 8.230 nan 0.000 0.454 216 D N -4.082 116.130 120.400 -0.315 0.000 2.768 216 D HA 0.348 4.990 4.640 0.003 0.000 0.327 216 D C -0.906 175.262 176.300 -0.221 0.000 1.302 216 D CA -0.678 53.172 54.000 -0.249 0.000 0.897 216 D CB 0.955 41.533 40.800 -0.371 0.000 1.420 216 D HN -0.271 nan 8.370 nan 0.000 0.494 217 S N -0.843 114.747 115.700 -0.182 0.000 2.733 217 S HA 0.665 5.136 4.470 0.003 0.000 0.294 217 S C -0.605 173.878 174.600 -0.195 0.000 1.149 217 S CA -0.941 57.151 58.200 -0.181 0.000 1.034 217 S CB 1.217 64.338 63.200 -0.132 0.000 1.015 217 S HN 0.649 nan 8.310 nan 0.000 0.486 218 K N 1.043 121.295 120.400 -0.247 0.000 2.308 218 K HA 0.885 5.207 4.320 0.003 0.000 0.268 218 K C -0.394 176.000 176.600 -0.343 0.000 0.992 218 K CA -1.273 54.855 56.287 -0.265 0.000 0.836 218 K CB 0.890 33.232 32.500 -0.263 0.000 1.507 218 K HN 0.598 nan 8.250 nan 0.000 0.394 219 G N -0.455 108.120 108.800 -0.376 0.000 2.708 219 G HA2 0.561 4.523 3.960 0.003 0.000 0.289 219 G HA3 0.561 4.523 3.960 0.003 0.000 0.289 219 G C -1.990 172.630 174.900 -0.465 0.000 1.416 219 G CA -0.611 44.203 45.100 -0.477 0.000 0.829 219 G HN 0.290 nan 8.290 nan 0.000 0.480 220 Y N -0.467 119.510 120.300 -0.537 0.000 2.361 220 Y HA 0.717 5.268 4.550 0.002 0.000 0.332 220 Y C 0.856 176.372 175.900 -0.639 0.000 1.101 220 Y CA -0.993 56.737 58.100 -0.617 0.000 1.137 220 Y CB 2.134 40.072 38.460 -0.871 0.000 1.207 220 Y HN 0.731 nan 8.280 nan 0.000 0.463 221 G N 0.765 109.577 108.800 0.020 0.000 2.612 221 G HA2 0.527 4.488 3.960 0.003 0.000 0.298 221 G HA3 0.527 4.488 3.960 0.003 0.000 0.298 221 G C -1.765 173.500 174.900 0.608 0.000 1.336 221 G CA -0.810 44.483 45.100 0.321 0.000 0.953 221 G HN 0.428 nan 8.290 nan 0.000 0.482 222 V N 0.987 121.214 119.914 0.521 0.000 2.508 222 V HA 0.525 4.647 4.120 0.003 0.000 0.281 222 V C 0.802 176.981 176.094 0.141 0.000 1.041 222 V CA -0.016 62.455 62.300 0.285 0.000 1.016 222 V CB 0.811 32.724 31.823 0.150 0.000 0.984 222 V HN 1.019 nan 8.190 nan 0.000 0.478 223 A N 4.545 127.349 122.820 -0.027 0.000 2.325 223 A HA 0.929 5.251 4.320 0.003 0.000 0.333 223 A C 0.124 177.566 177.584 -0.236 0.000 1.155 223 A CA -0.337 51.517 52.037 -0.304 0.000 0.814 223 A CB 1.447 20.059 19.000 -0.647 0.000 1.206 223 A HN 0.911 nan 8.150 nan 0.000 0.482 224 T N -0.448 113.949 114.554 -0.262 0.000 2.896 224 T HA 0.726 5.078 4.350 0.003 0.000 0.297 224 T C -3.190 171.382 174.700 -0.215 0.000 1.108 224 T CA -2.033 59.954 62.100 -0.188 0.000 1.004 224 T CB 1.429 70.224 68.868 -0.123 0.000 1.159 224 T HN 0.305 nan 8.240 nan 0.000 0.499 225 P HA 0.214 nan 4.420 nan 0.000 0.266 225 P C -0.463 176.743 177.300 -0.157 0.000 1.193 225 P CA -0.395 62.597 63.100 -0.179 0.000 0.770 225 P CB 0.331 31.951 31.700 -0.134 0.000 0.836 226 K N 2.145 122.447 120.400 -0.163 0.000 2.472 226 K HA 0.276 4.598 4.320 0.003 0.000 0.280 226 K C 1.340 177.887 176.600 -0.088 0.000 1.028 226 K CA 1.538 57.750 56.287 -0.125 0.000 1.045 226 K CB -1.085 31.342 32.500 -0.122 0.000 0.902 226 K HN 0.703 nan 8.250 nan 0.000 0.478 227 G N 2.118 110.876 108.800 -0.069 0.000 2.179 227 G HA2 -0.304 3.658 3.960 0.003 0.000 0.260 227 G HA3 -0.304 3.658 3.960 0.003 0.000 0.260 227 G C 0.214 175.085 174.900 -0.048 0.000 0.977 227 G CA 0.474 45.544 45.100 -0.051 0.000 0.641 227 G HN 0.789 nan 8.290 nan 0.000 0.533 228 S N 0.037 115.701 115.700 -0.059 0.000 2.568 228 S HA 0.565 5.036 4.470 0.003 0.000 0.282 228 S C 1.836 176.412 174.600 -0.040 0.000 1.338 228 S CA 0.708 58.877 58.200 -0.052 0.000 1.045 228 S CB 1.052 64.213 63.200 -0.064 0.000 0.873 228 S HN 1.630 nan 8.310 nan 0.000 0.516 229 A N 4.459 127.260 122.820 -0.031 0.000 2.119 229 A HA 0.130 4.452 4.320 0.003 0.000 0.217 229 A C 1.916 179.485 177.584 -0.024 0.000 1.153 229 A CA 0.719 52.742 52.037 -0.024 0.000 0.692 229 A CB -0.500 18.489 19.000 -0.018 0.000 0.799 229 A HN 0.856 nan 8.150 nan 0.000 0.458 230 L N -0.993 120.212 121.223 -0.030 0.000 2.395 230 L HA -0.021 4.321 4.340 0.003 0.000 0.218 230 L C 2.664 179.516 176.870 -0.031 0.000 1.130 230 L CA 0.536 55.358 54.840 -0.030 0.000 0.826 230 L CB -0.590 41.447 42.059 -0.036 0.000 0.941 230 L HN 0.493 nan 8.230 nan 0.000 0.451 231 G N 0.166 108.945 108.800 -0.034 0.000 2.491 231 G HA2 -0.307 3.655 3.960 0.003 0.000 0.218 231 G HA3 -0.307 3.655 3.960 0.003 0.000 0.218 231 G C 1.534 176.425 174.900 -0.015 0.000 1.180 231 G CA 1.564 46.646 45.100 -0.029 0.000 0.774 231 G HN 0.262 nan 8.290 nan 0.000 0.562 232 T N 2.112 116.657 114.554 -0.015 0.000 2.674 232 T HA -0.068 4.283 4.350 0.003 0.000 0.265 232 T C 0.334 175.027 174.700 -0.011 0.000 1.039 232 T CA 1.724 63.817 62.100 -0.010 0.000 1.150 232 T CB -0.978 67.884 68.868 -0.010 0.000 0.864 232 T HN 0.270 nan 8.240 nan 0.000 0.427 233 P HA -0.009 nan 4.420 nan 0.000 0.215 233 P C 1.655 178.945 177.300 -0.016 0.000 1.153 233 P CA 0.556 63.649 63.100 -0.013 0.000 0.853 233 P CB -0.192 31.502 31.700 -0.010 0.000 0.788 234 V N 0.039 119.943 119.914 -0.017 0.000 2.343 234 V HA -0.244 3.878 4.120 0.003 0.000 0.247 234 V C 2.356 178.449 176.094 -0.002 0.000 1.051 234 V CA 2.236 64.526 62.300 -0.016 0.000 1.036 234 V CB -1.357 30.455 31.823 -0.018 0.000 0.654 234 V HN 0.168 nan 8.190 nan 0.000 0.451 235 N N 0.281 118.984 118.700 0.006 0.000 2.142 235 N HA -0.120 4.622 4.740 0.003 0.000 0.186 235 N C 1.653 177.162 175.510 -0.001 0.000 1.023 235 N CA 1.537 54.599 53.050 0.019 0.000 0.852 235 N CB -0.272 38.227 38.487 0.020 0.000 0.998 235 N HN 0.443 nan 8.380 nan 0.000 0.424 236 L N -0.379 120.832 121.223 -0.020 0.000 2.141 236 L HA -0.013 4.329 4.340 0.003 0.000 0.209 236 L C 2.389 179.207 176.870 -0.087 0.000 1.094 236 L CA 1.045 55.860 54.840 -0.042 0.000 0.763 236 L CB -0.547 41.489 42.059 -0.040 0.000 0.908 236 L HN 0.221 nan 8.230 nan 0.000 0.437 237 A N -0.338 122.426 122.820 -0.094 0.000 1.930 237 A HA -0.115 4.207 4.320 0.003 0.000 0.217 237 A C 2.349 179.856 177.584 -0.128 0.000 1.175 237 A CA 1.450 53.382 52.037 -0.175 0.000 0.627 237 A CB -0.679 18.273 19.000 -0.080 0.000 0.815 237 A HN 0.170 nan 8.150 nan 0.000 0.443 238 V N 0.129 120.023 119.914 -0.034 0.000 2.358 238 V HA -0.238 3.884 4.120 0.003 0.000 0.246 238 V C 2.556 178.663 176.094 0.022 0.000 1.047 238 V CA 1.896 64.213 62.300 0.029 0.000 1.035 238 V CB -0.674 31.212 31.823 0.105 0.000 0.658 238 V HN 0.568 nan 8.190 nan 0.000 0.452 239 L N -0.362 120.859 121.223 -0.003 0.000 2.056 239 L HA -0.189 4.153 4.340 0.003 0.000 0.207 239 L C 2.576 179.427 176.870 -0.033 0.000 1.078 239 L CA 1.648 56.484 54.840 -0.006 0.000 0.749 239 L CB -0.571 41.480 42.059 -0.013 0.000 0.901 239 L HN 0.273 nan 8.230 nan 0.000 0.433 240 K N 0.853 121.198 120.400 -0.092 0.000 2.032 240 K HA -0.164 4.158 4.320 0.003 0.000 0.209 240 K C 1.983 178.532 176.600 -0.084 0.000 1.048 240 K CA 1.583 57.791 56.287 -0.131 0.000 0.927 240 K CB -0.382 31.933 32.500 -0.308 0.000 0.712 240 K HN 0.146 nan 8.250 nan 0.000 0.441 241 L N 0.193 121.368 121.223 -0.080 0.000 2.131 241 L HA -0.156 4.186 4.340 0.003 0.000 0.210 241 L C 2.549 179.443 176.870 0.040 0.000 1.092 241 L CA 1.408 56.251 54.840 0.004 0.000 0.759 241 L CB -0.604 41.470 42.059 0.024 0.000 0.903 241 L HN 0.298 nan 8.230 nan 0.000 0.435 242 S N -0.344 115.381 115.700 0.042 0.000 2.345 242 S HA -0.167 4.305 4.470 0.003 0.000 0.220 242 S C 1.932 176.556 174.600 0.039 0.000 1.031 242 S CA 1.100 59.336 58.200 0.059 0.000 0.996 242 S CB -0.076 63.159 63.200 0.059 0.000 0.882 242 S HN 0.366 nan 8.310 nan 0.000 0.445 243 E N 1.278 121.490 120.200 0.020 0.000 2.070 243 E HA -0.185 4.167 4.350 0.003 0.000 0.197 243 E C 2.032 178.646 176.600 0.022 0.000 1.004 243 E CA 1.298 57.707 56.400 0.014 0.000 0.805 243 E CB -0.569 29.131 29.700 0.001 0.000 0.744 243 E HN 0.739 nan 8.360 nan 0.000 0.451 244 Q N -0.462 119.354 119.800 0.027 0.000 2.466 244 Q HA 0.134 4.476 4.340 0.003 0.000 0.210 244 Q C 0.937 176.965 176.000 0.047 0.000 0.961 244 Q CA 0.443 56.269 55.803 0.038 0.000 0.953 244 Q CB 0.280 29.047 28.738 0.048 0.000 1.011 244 Q HN 0.405 nan 8.270 nan 0.000 0.516 245 G N 1.145 109.975 108.800 0.049 0.000 2.168 245 G HA2 -0.272 3.689 3.960 0.003 0.000 0.257 245 G HA3 -0.272 3.689 3.960 0.003 0.000 0.257 245 G C 0.730 175.673 174.900 0.073 0.000 0.997 245 G CA 0.306 45.441 45.100 0.059 0.000 0.708 245 G HN 0.353 nan 8.290 nan 0.000 0.520 246 I N 0.103 120.718 120.570 0.074 0.000 2.315 246 I HA -0.048 4.124 4.170 0.003 0.000 0.248 246 I C 2.912 179.084 176.117 0.092 0.000 1.117 246 I CA 1.165 62.512 61.300 0.079 0.000 1.404 246 I CB -1.010 37.036 38.000 0.077 0.000 1.071 246 I HN 0.352 nan 8.210 nan 0.000 0.419 247 L N 0.248 121.540 121.223 0.115 0.000 2.131 247 L HA -0.203 4.139 4.340 0.003 0.000 0.210 247 L C 2.117 179.120 176.870 0.222 0.000 1.092 247 L CA 1.163 56.114 54.840 0.185 0.000 0.759 247 L CB -0.603 41.595 42.059 0.233 0.000 0.903 247 L HN 0.241 nan 8.230 nan 0.000 0.435 248 D N 0.137 120.631 120.400 0.157 0.000 2.149 248 D HA -0.131 4.511 4.640 0.003 0.000 0.201 248 D C 2.139 178.535 176.300 0.159 0.000 0.972 248 D CA 0.927 55.014 54.000 0.145 0.000 0.835 248 D CB 0.067 40.926 40.800 0.099 0.000 0.966 248 D HN 0.242 nan 8.370 nan 0.000 0.476 249 K N 0.466 120.945 120.400 0.132 0.000 2.063 249 K HA -0.053 4.269 4.320 0.003 0.000 0.208 249 K C 2.285 178.978 176.600 0.156 0.000 1.048 249 K CA 0.627 56.985 56.287 0.119 0.000 0.928 249 K CB -0.064 32.487 32.500 0.085 0.000 0.713 249 K HN 0.102 nan 8.250 nan 0.000 0.442 250 L N 0.584 121.922 121.223 0.191 0.000 2.141 250 L HA -0.166 4.175 4.340 0.003 0.000 0.209 250 L C 2.496 179.709 176.870 0.571 0.000 1.094 250 L CA 1.112 56.127 54.840 0.291 0.000 0.763 250 L CB -0.297 41.782 42.059 0.032 0.000 0.908 250 L HN 0.161 nan 8.230 nan 0.000 0.437 251 K N 0.152 120.854 120.400 0.503 0.000 2.103 251 K HA -0.128 4.193 4.320 0.003 0.000 0.204 251 K C 1.928 178.759 176.600 0.384 0.000 1.052 251 K CA 1.017 57.545 56.287 0.403 0.000 0.945 251 K CB 0.120 32.656 32.500 0.060 0.000 0.722 251 K HN 0.272 nan 8.250 nan 0.000 0.443 252 N N 1.313 120.201 118.700 0.315 0.000 2.120 252 N HA -0.190 4.552 4.740 0.003 0.000 0.188 252 N C 1.609 177.254 175.510 0.225 0.000 1.024 252 N CA 1.100 54.341 53.050 0.317 0.000 0.852 252 N CB -0.134 38.488 38.487 0.225 0.000 1.003 252 N HN 0.272 nan 8.380 nan 0.000 0.424 253 K N 0.006 120.483 120.400 0.128 0.000 2.032 253 K HA -0.142 4.179 4.320 0.003 0.000 0.209 253 K C 1.482 177.943 176.600 -0.231 0.000 1.048 253 K CA 1.369 57.579 56.287 -0.129 0.000 0.927 253 K CB -0.132 32.182 32.500 -0.310 0.000 0.712 253 K HN 0.193 nan 8.250 nan 0.000 0.441 254 W N -1.130 120.310 121.300 0.233 0.000 3.077 254 W HA 0.089 4.751 4.660 0.004 0.000 0.266 254 W C 1.820 178.335 176.519 -0.007 0.000 1.300 254 W CA -0.706 56.694 57.345 0.093 0.000 1.586 254 W CB 0.140 29.612 29.460 0.019 0.000 1.103 254 W HN 0.196 nan 8.180 nan 0.000 0.652 255 W N -1.984 119.337 121.300 0.035 0.000 2.924 255 W HA -0.020 4.642 4.660 0.003 0.000 0.273 255 W C 1.596 177.909 176.519 -0.345 0.000 1.046 255 W CA 0.656 57.865 57.345 -0.225 0.000 1.788 255 W CB -0.956 28.044 29.460 -0.768 0.000 1.127 255 W HN -0.176 nan 8.180 nan 0.000 0.571 256 Y N 0.726 121.251 120.300 0.375 0.000 2.397 256 Y HA -0.030 4.521 4.550 0.003 0.000 0.292 256 Y C 1.833 177.802 175.900 0.115 0.000 1.115 256 Y CA 0.591 58.813 58.100 0.202 0.000 1.208 256 Y CB -1.108 37.452 38.460 0.167 0.000 1.046 256 Y HN -0.125 nan 8.280 nan 0.000 0.552 257 D N 0.317 120.830 120.400 0.188 0.000 2.218 257 D HA -0.102 4.540 4.640 0.003 0.000 0.204 257 D C 1.118 177.446 176.300 0.047 0.000 0.976 257 D CA 1.285 55.336 54.000 0.085 0.000 0.853 257 D CB -0.058 40.744 40.800 0.003 0.000 0.939 257 D HN 0.246 nan 8.370 nan 0.000 0.481 258 K N -0.014 120.416 120.400 0.051 0.000 2.437 258 K HA 0.243 4.565 4.320 0.003 0.000 0.205 258 K C 0.704 177.317 176.600 0.022 0.000 1.026 258 K CA -0.337 55.968 56.287 0.030 0.000 1.153 258 K CB 1.238 33.765 32.500 0.045 0.000 0.863 258 K HN -0.012 nan 8.250 nan 0.000 0.502 259 G N 1.256 110.091 108.800 0.059 0.000 2.554 259 G HA2 -0.056 3.906 3.960 0.003 0.000 0.238 259 G HA3 -0.056 3.906 3.960 0.003 0.000 0.238 259 G C 0.026 174.937 174.900 0.019 0.000 1.259 259 G CA -0.137 44.993 45.100 0.050 0.000 0.843 259 G HN 0.315 nan 8.290 nan 0.000 0.582 260 E N -0.350 119.847 120.200 -0.004 0.000 2.743 260 E HA 0.158 4.509 4.350 0.003 0.000 0.222 260 E C -0.178 176.424 176.600 0.003 0.000 0.959 260 E CA -0.301 56.096 56.400 -0.005 0.000 1.198 260 E CB 0.672 30.358 29.700 -0.025 0.000 1.100 260 E HN 0.426 nan 8.360 nan 0.000 0.518 261 c N 0.000 118.608 118.600 0.014 0.000 2.653 261 c HA 0.000 4.572 4.570 0.003 0.000 0.325 261 c CA 0.000 56.340 56.329 0.019 0.000 1.963 261 c CB 0.000 42.520 42.510 0.017 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568