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 3kl6_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSM 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.131 176.117 0.024 0.000 1.063 16 I CA 0.000 61.309 61.300 0.014 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 17 V N 5.289 125.226 119.914 0.038 0.000 2.383 17 V HA 0.803 4.959 4.120 0.060 0.000 0.275 17 V C 1.013 177.132 176.094 0.042 0.000 1.036 17 V CA 0.813 63.145 62.300 0.053 0.000 0.889 17 V CB 0.589 32.451 31.823 0.065 0.000 0.985 17 V HN 1.184 nan 8.190 nan 0.000 0.459 18 G N 4.078 112.901 108.800 0.039 0.000 2.525 18 G HA2 0.274 4.270 3.960 0.060 0.000 0.248 18 G HA3 0.274 4.270 3.960 0.060 0.000 0.248 18 G C 0.668 175.577 174.900 0.015 0.000 1.238 18 G CA -0.204 44.912 45.100 0.026 0.000 0.926 18 G HN 2.311 nan 8.290 nan 0.000 0.574 19 G N -0.944 107.863 108.800 0.012 0.000 2.564 19 G HA2 0.353 4.349 3.960 0.060 0.000 0.273 19 G HA3 0.353 4.349 3.960 0.060 0.000 0.273 19 G C 0.084 174.979 174.900 -0.008 0.000 1.242 19 G CA 1.911 47.012 45.100 0.001 0.000 0.951 19 G HN 2.661 nan 8.290 nan 0.000 0.564 20 Q N -1.298 118.489 119.800 -0.022 0.000 2.575 20 Q HA 0.638 5.013 4.340 0.060 0.000 0.290 20 Q C -0.957 175.012 176.000 -0.052 0.000 0.963 20 Q CA -0.849 54.936 55.803 -0.029 0.000 0.783 20 Q CB 1.403 30.127 28.738 -0.023 0.000 1.467 20 Q HN 0.668 nan 8.270 nan 0.000 0.402 21 E N 0.514 120.682 120.200 -0.053 0.000 2.384 21 E HA 0.145 4.530 4.350 0.060 0.000 0.266 21 E C -0.542 176.005 176.600 -0.089 0.000 1.012 21 E CA -0.211 56.143 56.400 -0.077 0.000 0.901 21 E CB 0.722 30.388 29.700 -0.057 0.000 0.967 21 E HN 0.414 nan 8.360 nan 0.000 0.435 22 c N 3.940 122.464 118.600 -0.127 0.000 2.648 22 c HA 0.048 4.654 4.570 0.060 0.000 0.419 22 c C 0.857 174.881 174.090 -0.110 0.000 1.352 22 c CA -0.217 56.030 56.329 -0.136 0.000 1.816 22 c CB -0.697 41.699 42.510 -0.189 0.000 2.598 22 c HN 0.603 nan 8.230 nan 0.000 0.598 23 K N 1.557 121.897 120.400 -0.099 0.000 2.107 23 K HA 0.193 4.549 4.320 0.060 0.000 0.251 23 K C -0.124 176.419 176.600 -0.094 0.000 1.012 23 K CA -0.582 55.658 56.287 -0.079 0.000 0.920 23 K CB 0.429 32.893 32.500 -0.060 0.000 1.033 23 K HN 0.559 nan 8.250 nan 0.000 0.478 24 D N 0.224 120.581 120.400 -0.072 0.000 2.531 24 D HA 0.054 4.729 4.640 0.060 0.000 0.239 24 D C 1.077 177.320 176.300 -0.095 0.000 1.144 24 D CA 1.949 55.904 54.000 -0.075 0.000 0.869 24 D CB 0.430 41.200 40.800 -0.050 0.000 1.160 24 D HN 0.701 nan 8.370 nan 0.000 0.484 25 G N 3.137 111.861 108.800 -0.126 0.000 2.225 25 G HA2 -0.363 3.633 3.960 0.060 0.000 0.254 25 G HA3 -0.363 3.633 3.960 0.060 0.000 0.254 25 G C 1.080 175.834 174.900 -0.243 0.000 0.988 25 G CA 0.518 45.525 45.100 -0.155 0.000 0.625 25 G HN 0.562 nan 8.290 nan 0.000 0.527 26 E N -0.798 119.253 120.200 -0.248 0.000 2.112 26 E HA 0.083 4.468 4.350 0.060 0.000 0.190 26 E C 0.856 177.147 176.600 -0.514 0.000 0.979 26 E CA 1.233 57.458 56.400 -0.292 0.000 0.814 26 E CB -0.023 29.559 29.700 -0.196 0.000 0.762 26 E HN 0.545 nan 8.360 nan 0.000 0.460 27 c N 1.644 119.898 118.600 -0.576 0.000 2.975 27 c HA 0.290 4.895 4.570 0.060 0.000 0.234 27 c C -1.767 171.742 174.090 -0.970 0.000 1.666 27 c CA -1.024 54.825 56.329 -0.800 0.000 1.534 27 c CB 0.161 42.419 42.510 -0.420 0.000 2.642 27 c HN 0.350 nan 8.230 nan 0.000 0.516 28 P HA -0.036 nan 4.420 nan 0.000 0.236 28 P C 0.728 177.779 177.300 -0.416 0.000 1.177 28 P CA 0.902 63.612 63.100 -0.650 0.000 0.773 28 P CB -0.035 31.353 31.700 -0.519 0.000 0.878 29 W N -0.546 120.711 121.300 -0.071 0.000 3.256 29 W HA 0.374 5.071 4.660 0.061 0.000 0.269 29 W C 0.645 177.162 176.519 -0.004 0.000 1.310 29 W CA -0.619 56.700 57.345 -0.045 0.000 1.673 29 W CB -1.486 27.944 29.460 -0.050 0.000 1.115 29 W HN -0.120 nan 8.180 nan 0.000 0.686 30 Q N 2.516 122.332 119.800 0.026 0.000 2.311 30 Q HA 0.438 4.814 4.340 0.060 0.000 0.272 30 Q C -0.324 175.744 176.000 0.113 0.000 1.012 30 Q CA 0.323 56.183 55.803 0.094 0.000 0.891 30 Q CB 0.890 29.638 28.738 0.017 0.000 1.201 30 Q HN 0.250 nan 8.270 nan 0.000 0.391 31 A N 3.932 126.827 122.820 0.125 0.000 2.356 31 A HA 0.755 5.111 4.320 0.060 0.000 0.323 31 A C -1.764 175.864 177.584 0.073 0.000 1.119 31 A CA -0.762 51.331 52.037 0.094 0.000 0.790 31 A CB 1.297 20.343 19.000 0.077 0.000 1.273 31 A HN 0.691 nan 8.150 nan 0.000 0.452 32 L N 1.728 122.959 121.223 0.013 0.000 2.349 32 L HA 0.567 4.943 4.340 0.060 0.000 0.278 32 L C -1.131 175.647 176.870 -0.153 0.000 0.996 32 L CA -0.276 54.511 54.840 -0.089 0.000 0.825 32 L CB 1.290 43.223 42.059 -0.209 0.000 1.243 32 L HN 0.625 nan 8.230 nan 0.000 0.412 33 L N 6.469 127.497 121.223 -0.325 0.000 2.290 33 L HA 0.462 4.838 4.340 0.060 0.000 0.284 33 L C -0.120 176.506 176.870 -0.406 0.000 1.078 33 L CA -0.436 54.143 54.840 -0.436 0.000 0.815 33 L CB 0.808 42.283 42.059 -0.973 0.000 1.162 33 L HN 0.630 nan 8.230 nan 0.000 0.435 34 I N 0.280 120.869 120.570 0.032 0.000 2.433 34 I HA 0.480 4.685 4.170 0.060 0.000 0.292 34 I C -0.186 176.197 176.117 0.444 0.000 1.001 34 I CA -0.916 60.502 61.300 0.196 0.000 1.119 34 I CB 1.668 39.715 38.000 0.079 0.000 1.289 34 I HN 0.545 nan 8.210 nan 0.000 0.438 35 N N 3.692 122.668 118.700 0.460 0.000 2.374 35 N HA 0.125 4.901 4.740 0.060 0.000 0.284 35 N C 0.391 175.983 175.510 0.137 0.000 1.280 35 N CA -0.256 52.945 53.050 0.251 0.000 0.963 35 N CB 0.220 38.685 38.487 -0.036 0.000 1.141 35 N HN 0.672 nan 8.380 nan 0.000 0.565 36 E N -0.964 119.274 120.200 0.063 0.000 2.338 36 E HA -0.098 4.287 4.350 0.060 0.000 0.197 36 E C 0.389 177.007 176.600 0.029 0.000 1.007 36 E CA 1.079 57.503 56.400 0.039 0.000 0.849 36 E CB -0.199 29.510 29.700 0.014 0.000 0.774 36 E HN 0.690 nan 8.360 nan 0.000 0.506 37 E N 0.426 120.644 120.200 0.029 0.000 2.444 37 E HA 0.126 4.512 4.350 0.060 0.000 0.191 37 E C -0.217 176.403 176.600 0.033 0.000 1.041 37 E CA -0.161 56.253 56.400 0.023 0.000 0.883 37 E CB 0.132 29.841 29.700 0.015 0.000 1.024 37 E HN 0.146 nan 8.360 nan 0.000 0.470 38 N N 1.178 119.908 118.700 0.050 0.000 2.800 38 N HA -0.180 4.596 4.740 0.060 0.000 0.250 38 N C -0.934 174.602 175.510 0.042 0.000 1.078 38 N CA 1.004 54.081 53.050 0.045 0.000 0.804 38 N CB -1.051 37.448 38.487 0.019 0.000 1.135 38 N HN 0.400 nan 8.380 nan 0.000 0.565 39 E N 0.433 120.676 120.200 0.072 0.000 2.249 39 E HA 0.471 4.857 4.350 0.060 0.000 0.280 39 E C 0.904 177.579 176.600 0.125 0.000 1.016 39 E CA -0.369 56.074 56.400 0.071 0.000 0.830 39 E CB 0.856 30.601 29.700 0.074 0.000 1.081 39 E HN 0.267 nan 8.360 nan 0.000 0.395 40 G N 1.780 110.596 108.800 0.027 0.000 2.398 40 G HA2 0.217 4.212 3.960 0.060 0.000 0.246 40 G HA3 0.217 4.212 3.960 0.060 0.000 0.246 40 G C -0.035 174.913 174.900 0.081 0.000 1.289 40 G CA -0.144 44.934 45.100 -0.038 0.000 0.869 40 G HN 0.663 nan 8.290 nan 0.000 0.543 41 F N -0.968 118.955 119.950 -0.046 0.000 2.925 41 F HA 0.551 5.113 4.527 0.058 0.000 0.359 41 F C 0.186 175.961 175.800 -0.042 0.000 1.038 41 F CA -1.244 56.735 58.000 -0.035 0.000 1.130 41 F CB 0.183 39.157 39.000 -0.044 0.000 1.093 41 F HN 0.522 nan 8.300 nan 0.000 0.561 42 c N 0.625 118.838 118.600 -0.645 0.000 3.311 42 c HA 0.788 5.394 4.570 0.060 0.000 0.325 42 c C 0.614 174.497 174.090 -0.346 0.000 1.352 42 c CA -0.497 55.566 56.329 -0.443 0.000 1.308 42 c CB 1.191 43.350 42.510 -0.584 0.000 1.619 42 c HN 0.699 nan 8.230 nan 0.000 0.469 43 G N -0.049 108.653 108.800 -0.163 0.000 2.552 43 G HA2 0.814 4.810 3.960 0.060 0.000 0.318 43 G HA3 0.814 4.810 3.960 0.060 0.000 0.318 43 G C -0.332 174.524 174.900 -0.072 0.000 1.240 43 G CA 0.169 45.233 45.100 -0.061 0.000 1.002 43 G HN 1.353 nan 8.290 nan 0.000 0.493 44 G N -2.071 106.735 108.800 0.011 0.000 2.649 44 G HA2 0.558 4.554 3.960 0.060 0.000 0.290 44 G HA3 0.558 4.554 3.960 0.060 0.000 0.290 44 G C -1.353 173.614 174.900 0.112 0.000 1.426 44 G CA -0.392 44.735 45.100 0.045 0.000 0.794 44 G HN 0.664 nan 8.290 nan 0.000 0.483 45 T N 1.081 115.717 114.554 0.137 0.000 2.812 45 T HA 0.455 4.840 4.350 0.060 0.000 0.282 45 T C 0.263 175.070 174.700 0.178 0.000 0.990 45 T CA -0.199 62.009 62.100 0.180 0.000 0.960 45 T CB 1.190 70.152 68.868 0.157 0.000 0.948 45 T HN 0.422 nan 8.240 nan 0.000 0.438 46 I N 3.930 124.624 120.570 0.206 0.000 2.587 46 I HA 0.077 4.282 4.170 0.060 0.000 0.284 46 I C 1.030 177.254 176.117 0.178 0.000 1.134 46 I CA 0.130 61.546 61.300 0.193 0.000 1.410 46 I CB 0.567 38.685 38.000 0.196 0.000 1.392 46 I HN 0.605 nan 8.210 nan 0.000 0.545 47 L N 5.049 126.391 121.223 0.198 0.000 2.537 47 L HA 0.175 4.551 4.340 0.060 0.000 0.224 47 L C 0.783 177.785 176.870 0.219 0.000 1.065 47 L CA 0.248 55.195 54.840 0.178 0.000 0.860 47 L CB 0.063 42.233 42.059 0.185 0.000 1.086 47 L HN 0.823 nan 8.230 nan 0.000 0.482 48 S N -1.889 114.001 115.700 0.316 0.000 2.683 48 S HA 0.085 4.591 4.470 0.060 0.000 0.269 48 S C 0.354 175.197 174.600 0.405 0.000 1.165 48 S CA -0.293 58.156 58.200 0.415 0.000 0.840 48 S CB 1.029 64.457 63.200 0.379 0.000 1.169 48 S HN 0.253 nan 8.310 nan 0.000 0.490 49 E N 0.038 120.366 120.200 0.214 0.000 2.265 49 E HA -0.056 4.330 4.350 0.060 0.000 0.196 49 E C 0.612 176.979 176.600 -0.388 0.000 0.996 49 E CA 1.309 57.539 56.400 -0.284 0.000 0.832 49 E CB -0.471 28.905 29.700 -0.540 0.000 0.756 49 E HN 0.556 nan 8.360 nan 0.000 0.491 50 F N -0.876 119.055 119.950 -0.032 0.000 2.724 50 F HA 0.299 4.862 4.527 0.059 0.000 0.306 50 F C -0.100 175.467 175.800 -0.388 0.000 1.100 50 F CA -0.261 57.594 58.000 -0.241 0.000 1.255 50 F CB 0.705 39.491 39.000 -0.356 0.000 1.072 50 F HN -0.144 nan 8.300 nan 0.000 0.589 51 Y N 0.678 121.093 120.300 0.192 0.000 2.409 51 Y HA 0.563 5.149 4.550 0.060 0.000 0.343 51 Y C -0.254 175.721 175.900 0.126 0.000 0.973 51 Y CA -1.481 56.709 58.100 0.149 0.000 1.064 51 Y CB 1.519 40.062 38.460 0.138 0.000 1.207 51 Y HN -0.346 nan 8.280 nan 0.000 0.452 52 I N 4.414 125.142 120.570 0.263 0.000 2.465 52 I HA 0.274 4.480 4.170 0.060 0.000 0.291 52 I C -0.831 175.410 176.117 0.207 0.000 1.014 52 I CA -0.947 60.471 61.300 0.197 0.000 1.093 52 I CB 1.677 39.761 38.000 0.141 0.000 1.267 52 I HN 0.436 nan 8.210 nan 0.000 0.431 53 L N 5.690 127.022 121.223 0.181 0.000 2.292 53 L HA 0.650 5.025 4.340 0.060 0.000 0.284 53 L C 0.108 177.048 176.870 0.116 0.000 1.065 53 L CA 0.841 55.783 54.840 0.170 0.000 0.806 53 L CB 1.384 43.548 42.059 0.174 0.000 1.175 53 L HN 0.815 nan 8.230 nan 0.000 0.431 54 T N 3.013 117.618 114.554 0.085 0.000 2.647 54 T HA 0.813 5.199 4.350 0.060 0.000 0.295 54 T C -1.313 173.360 174.700 -0.046 0.000 1.126 54 T CA -0.083 62.018 62.100 0.002 0.000 1.040 54 T CB 1.152 69.987 68.868 -0.055 0.000 1.472 54 T HN 0.844 nan 8.240 nan 0.000 0.500 55 A N 0.507 123.241 122.820 -0.143 0.000 2.310 55 A HA 0.735 5.091 4.320 0.060 0.000 0.299 55 A C 1.456 178.844 177.584 -0.327 0.000 1.147 55 A CA 0.223 52.133 52.037 -0.212 0.000 0.818 55 A CB 0.404 19.256 19.000 -0.246 0.000 1.096 55 A HN 1.172 nan 8.150 nan 0.000 0.495 56 A N 1.205 123.777 122.820 -0.413 0.000 1.940 56 A HA -0.189 4.167 4.320 0.060 0.000 0.219 56 A C 1.834 179.039 177.584 -0.632 0.000 1.176 56 A CA 1.925 53.621 52.037 -0.568 0.000 0.631 56 A CB -1.058 17.432 19.000 -0.851 0.000 0.814 56 A HN 1.112 nan 8.150 nan 0.000 0.446 57 H N -1.576 117.056 119.070 -0.730 0.000 2.491 57 H HA -0.103 4.489 4.556 0.060 0.000 0.290 57 H C 1.900 177.221 175.328 -0.011 0.000 1.050 57 H CA 1.475 57.337 56.048 -0.310 0.000 1.309 57 H CB -0.861 28.768 29.762 -0.221 0.000 1.392 57 H HN 0.418 nan 8.280 nan 0.000 0.554 58 c N 1.337 119.624 118.600 -0.521 0.000 2.419 58 c HA -0.031 4.574 4.570 0.060 0.000 0.281 58 c C 2.994 177.004 174.090 -0.134 0.000 1.336 58 c CA 0.396 56.558 56.329 -0.280 0.000 1.770 58 c CB -1.055 41.236 42.510 -0.365 0.000 1.929 58 c HN 0.524 nan 8.230 nan 0.000 0.509 59 L N -1.262 119.819 121.223 -0.236 0.000 2.456 59 L HA -0.097 4.279 4.340 0.060 0.000 0.224 59 L C 0.429 177.013 176.870 -0.477 0.000 1.148 59 L CA 1.085 55.733 54.840 -0.322 0.000 0.825 59 L CB -0.476 41.312 42.059 -0.453 0.000 0.937 59 L HN 0.441 nan 8.230 nan 0.000 0.450 60 Y N 0.384 120.690 120.300 0.010 0.000 2.793 60 Y HA 0.476 5.061 4.550 0.059 0.000 0.374 60 Y C 0.997 176.894 175.900 -0.006 0.000 1.135 60 Y CA -1.023 57.095 58.100 0.030 0.000 1.451 60 Y CB -0.211 38.291 38.460 0.071 0.000 1.541 60 Y HN -0.017 nan 8.280 nan 0.000 0.546 61 A N 1.205 123.786 122.820 -0.398 0.000 2.603 61 A HA -0.083 4.272 4.320 0.060 0.000 0.235 61 A C 1.403 178.957 177.584 -0.052 0.000 1.035 61 A CA 0.205 52.046 52.037 -0.327 0.000 0.755 61 A CB 0.395 19.018 19.000 -0.629 0.000 0.954 61 A HN 0.801 nan 8.150 nan 0.000 0.511 62 K N 1.512 121.897 120.400 -0.024 0.000 1.991 62 K HA -0.129 4.227 4.320 0.060 0.000 0.212 62 K C 0.565 177.189 176.600 0.040 0.000 1.049 62 K CA 1.427 57.721 56.287 0.011 0.000 0.932 62 K CB -0.065 32.434 32.500 -0.002 0.000 0.717 62 K HN 0.744 nan 8.250 nan 0.000 0.441 63 R N -0.017 120.506 120.500 0.039 0.000 2.740 63 R HA 0.393 4.769 4.340 0.060 0.000 0.282 63 R C -0.963 175.419 176.300 0.136 0.000 0.969 63 R CA -0.679 55.418 56.100 -0.005 0.000 0.918 63 R CB 1.462 31.734 30.300 -0.047 0.000 1.175 63 R HN 0.030 nan 8.270 nan 0.000 0.464 64 F N -1.408 118.578 119.950 0.059 0.000 2.686 64 F HA 0.651 5.215 4.527 0.061 0.000 0.311 64 F C -1.175 174.682 175.800 0.096 0.000 1.128 64 F CA -1.252 56.831 58.000 0.138 0.000 0.946 64 F CB 1.397 40.598 39.000 0.335 0.000 1.336 64 F HN 0.193 nan 8.300 nan 0.000 0.457 65 K N 0.569 121.160 120.400 0.318 0.000 2.349 65 K HA 0.847 5.203 4.320 0.060 0.000 0.243 65 K C -1.799 174.953 176.600 0.255 0.000 1.058 65 K CA -1.350 55.047 56.287 0.183 0.000 0.871 65 K CB 2.734 35.290 32.500 0.093 0.000 1.337 65 K HN 0.482 nan 8.250 nan 0.000 0.469 66 V N 1.475 121.495 119.914 0.176 0.000 2.444 66 V HA 0.391 4.547 4.120 0.060 0.000 0.294 66 V C -0.572 175.592 176.094 0.117 0.000 1.022 66 V CA -0.809 61.576 62.300 0.142 0.000 0.850 66 V CB 1.410 33.318 31.823 0.142 0.000 0.992 66 V HN 0.578 nan 8.190 nan 0.000 0.426 67 R N 3.413 123.948 120.500 0.059 0.000 2.407 67 R HA 0.788 5.163 4.340 0.060 0.000 0.303 67 R C -0.815 175.522 176.300 0.061 0.000 0.981 67 R CA -0.366 55.763 56.100 0.050 0.000 0.905 67 R CB 1.772 32.057 30.300 -0.024 0.000 1.099 67 R HN 0.694 nan 8.270 nan 0.000 0.459 68 V N 0.810 120.781 119.914 0.095 0.000 2.864 68 V HA 0.778 4.934 4.120 0.060 0.000 0.314 68 V C 0.612 176.749 176.094 0.073 0.000 1.073 68 V CA 0.070 62.422 62.300 0.086 0.000 0.956 68 V CB 1.547 33.423 31.823 0.088 0.000 1.023 68 V HN 0.953 nan 8.190 nan 0.000 0.435 69 G N 1.504 110.340 108.800 0.060 0.000 2.162 69 G HA2 -0.232 3.764 3.960 0.060 0.000 0.260 69 G HA3 -0.232 3.764 3.960 0.060 0.000 0.260 69 G C -0.061 174.870 174.900 0.051 0.000 0.976 69 G CA 0.521 45.647 45.100 0.043 0.000 0.655 69 G HN 1.229 nan 8.290 nan 0.000 0.533 70 D N -0.347 120.098 120.400 0.076 0.000 2.308 70 D HA 0.569 5.245 4.640 0.060 0.000 0.251 70 D C 1.552 178.000 176.300 0.246 0.000 1.127 70 D CA -0.572 53.483 54.000 0.090 0.000 0.876 70 D CB 0.550 41.334 40.800 -0.027 0.000 1.176 70 D HN 0.142 nan 8.370 nan 0.000 0.446 71 R N 2.549 123.169 120.500 0.200 0.000 2.412 71 R HA 0.160 4.536 4.340 0.060 0.000 0.212 71 R C 0.019 176.481 176.300 0.270 0.000 0.878 71 R CA -0.125 56.103 56.100 0.213 0.000 1.022 71 R CB -0.192 30.147 30.300 0.066 0.000 1.265 71 R HN 0.319 nan 8.270 nan 0.000 0.620 72 N N 1.220 120.033 118.700 0.188 0.000 2.549 72 N HA 0.032 4.808 4.740 0.060 0.000 0.281 72 N C 0.434 175.980 175.510 0.060 0.000 1.084 72 N CA 0.096 53.230 53.050 0.139 0.000 0.862 72 N CB 1.689 40.220 38.487 0.072 0.000 1.333 72 N HN 0.025 nan 8.380 nan 0.000 0.523 73 T N -0.064 114.508 114.554 0.031 0.000 2.995 73 T HA -0.121 4.265 4.350 0.060 0.000 0.269 73 T C 0.981 175.658 174.700 -0.039 0.000 1.091 73 T CA 1.160 63.208 62.100 -0.087 0.000 1.128 73 T CB -0.082 68.687 68.868 -0.164 0.000 0.891 73 T HN 0.699 nan 8.240 nan 0.000 0.492 74 E N 0.074 120.273 120.200 -0.002 0.000 2.474 74 E HA 0.144 4.530 4.350 0.060 0.000 0.195 74 E C 0.250 176.850 176.600 0.001 0.000 1.039 74 E CA -0.324 56.076 56.400 0.000 0.000 0.881 74 E CB 0.170 29.877 29.700 0.011 0.000 0.970 74 E HN 0.326 nan 8.360 nan 0.000 0.486 75 Q N 1.332 121.133 119.800 0.002 0.000 2.372 75 Q HA 0.295 4.671 4.340 0.060 0.000 0.273 75 Q C -1.149 174.851 176.000 -0.001 0.000 1.078 75 Q CA -0.637 55.168 55.803 0.003 0.000 0.806 75 Q CB 2.152 30.895 28.738 0.010 0.000 1.332 75 Q HN 0.120 nan 8.270 nan 0.000 0.435 76 E N 1.026 121.224 120.200 -0.003 0.000 2.338 76 E HA 0.104 4.490 4.350 0.060 0.000 0.272 76 E C 0.216 176.815 176.600 -0.001 0.000 1.029 76 E CA 0.212 56.609 56.400 -0.005 0.000 0.872 76 E CB 0.890 30.587 29.700 -0.006 0.000 1.015 76 E HN 0.476 nan 8.360 nan 0.000 0.417 77 E N 1.115 121.315 120.200 0.000 0.000 2.332 77 E HA 0.158 4.544 4.350 0.060 0.000 0.202 77 E C 0.965 177.566 176.600 0.001 0.000 0.877 77 E CA 0.337 56.739 56.400 0.003 0.000 0.979 77 E CB 0.521 30.226 29.700 0.009 0.000 0.969 77 E HN 0.724 nan 8.360 nan 0.000 0.495 78 G N 0.443 109.242 108.800 -0.001 0.000 2.175 78 G HA2 -0.243 3.753 3.960 0.060 0.000 0.244 78 G HA3 -0.243 3.753 3.960 0.060 0.000 0.244 78 G C 0.796 175.696 174.900 -0.000 0.000 0.982 78 G CA 0.196 45.294 45.100 -0.003 0.000 0.641 78 G HN 0.461 nan 8.290 nan 0.000 0.527 79 G N -0.005 108.798 108.800 0.004 0.000 3.079 79 G HA2 0.487 4.483 3.960 0.060 0.000 0.233 79 G HA3 0.487 4.483 3.960 0.060 0.000 0.233 79 G C 0.431 175.342 174.900 0.017 0.000 1.062 79 G CA 0.802 45.907 45.100 0.010 0.000 0.809 79 G HN 0.867 nan 8.290 nan 0.000 0.535 80 E N 0.232 120.441 120.200 0.014 0.000 2.319 80 E HA 0.699 5.085 4.350 0.060 0.000 0.268 80 E C -0.679 175.931 176.600 0.015 0.000 1.050 80 E CA -0.654 55.758 56.400 0.020 0.000 0.878 80 E CB 1.923 31.629 29.700 0.010 0.000 1.066 80 E HN 0.069 nan 8.360 nan 0.000 0.406 81 A N 2.189 125.030 122.820 0.036 0.000 2.515 81 A HA 0.520 4.876 4.320 0.060 0.000 0.298 81 A C -1.214 176.393 177.584 0.038 0.000 1.059 81 A CA -0.826 51.217 52.037 0.010 0.000 0.698 81 A CB 1.996 21.008 19.000 0.019 0.000 1.289 81 A HN 0.395 nan 8.150 nan 0.000 0.404 82 V N 3.232 123.116 119.914 -0.049 0.000 2.417 82 V HA 0.431 4.587 4.120 0.060 0.000 0.291 82 V C -0.511 175.506 176.094 -0.128 0.000 1.024 82 V CA -0.450 61.841 62.300 -0.014 0.000 0.861 82 V CB 1.314 33.125 31.823 -0.020 0.000 0.985 82 V HN 0.889 nan 8.190 nan 0.000 0.436 83 H N 3.022 122.089 119.070 -0.004 0.000 2.495 83 H HA 0.464 5.056 4.556 0.060 0.000 0.348 83 H C -0.505 174.820 175.328 -0.006 0.000 1.113 83 H CA -0.603 55.438 56.048 -0.011 0.000 1.195 83 H CB 2.301 32.054 29.762 -0.014 0.000 1.521 83 H HN 0.667 nan 8.280 nan 0.000 0.509 84 E N 1.524 121.763 120.200 0.066 0.000 2.349 84 E HA 0.231 4.617 4.350 0.060 0.000 0.262 84 E C -0.381 176.226 176.600 0.013 0.000 1.088 84 E CA -0.718 55.690 56.400 0.013 0.000 0.899 84 E CB 1.729 31.416 29.700 -0.022 0.000 1.044 84 E HN 0.175 nan 8.360 nan 0.000 0.420 85 V N 2.706 122.582 119.914 -0.063 0.000 2.407 85 V HA -0.010 4.146 4.120 0.060 0.000 0.278 85 V C 0.993 177.040 176.094 -0.078 0.000 1.037 85 V CA -0.037 62.217 62.300 -0.078 0.000 0.900 85 V CB 1.217 32.925 31.823 -0.191 0.000 0.983 85 V HN 0.733 nan 8.190 nan 0.000 0.459 86 E N 4.726 124.898 120.200 -0.046 0.000 2.051 86 E HA 0.012 4.398 4.350 0.060 0.000 0.189 86 E C 0.276 176.845 176.600 -0.052 0.000 0.979 86 E CA 1.163 57.534 56.400 -0.048 0.000 0.803 86 E CB 0.397 30.070 29.700 -0.046 0.000 0.761 86 E HN 0.445 nan 8.360 nan 0.000 0.451 87 V N 0.071 119.961 119.914 -0.040 0.000 3.012 87 V HA 0.425 4.581 4.120 0.060 0.000 0.307 87 V C -1.419 174.685 176.094 0.018 0.000 1.166 87 V CA -0.989 61.300 62.300 -0.018 0.000 0.974 87 V CB 2.261 34.080 31.823 -0.007 0.000 1.040 87 V HN -0.077 nan 8.190 nan 0.000 0.428 88 V N 7.036 126.967 119.914 0.029 0.000 2.394 88 V HA 0.538 4.694 4.120 0.060 0.000 0.282 88 V C -0.147 176.003 176.094 0.094 0.000 1.031 88 V CA -0.295 62.053 62.300 0.080 0.000 0.881 88 V CB 1.498 33.366 31.823 0.076 0.000 0.982 88 V HN 0.662 nan 8.190 nan 0.000 0.451 89 I N 5.345 125.995 120.570 0.135 0.000 2.388 89 I HA 0.402 4.607 4.170 0.060 0.000 0.281 89 I C 0.108 176.403 176.117 0.296 0.000 1.046 89 I CA -0.211 61.177 61.300 0.145 0.000 1.187 89 I CB 0.871 38.892 38.000 0.035 0.000 1.351 89 I HN 0.519 nan 8.210 nan 0.000 0.472 90 K N 5.158 125.719 120.400 0.268 0.000 2.130 90 K HA 0.264 4.620 4.320 0.060 0.000 0.268 90 K C -0.085 176.744 176.600 0.382 0.000 0.983 90 K CA -0.653 55.801 56.287 0.279 0.000 0.893 90 K CB 0.915 33.519 32.500 0.173 0.000 1.066 90 K HN 0.468 nan 8.250 nan 0.000 0.450 91 H N 3.657 122.827 119.070 0.167 0.000 3.004 91 H HA -0.020 4.577 4.556 0.069 0.000 0.316 91 H C 0.467 175.851 175.328 0.093 0.000 1.014 91 H CA 0.655 56.715 56.048 0.020 0.000 1.454 91 H CB 0.904 30.370 29.762 -0.493 0.000 1.472 91 H HN 0.688 nan 8.280 nan 0.000 0.571 92 N N 3.783 122.551 118.700 0.113 0.000 2.348 92 N HA -0.128 4.648 4.740 0.060 0.000 0.185 92 N C 1.219 176.800 175.510 0.118 0.000 1.019 92 N CA 1.052 54.172 53.050 0.116 0.000 0.880 92 N CB 0.099 38.599 38.487 0.023 0.000 0.965 92 N HN 0.611 nan 8.380 nan 0.000 0.437 93 R N -1.210 119.397 120.500 0.179 0.000 2.362 93 R HA 0.130 4.505 4.340 0.060 0.000 0.227 93 R C -0.100 176.166 176.300 -0.057 0.000 0.905 93 R CA -0.465 55.514 56.100 -0.201 0.000 1.067 93 R CB 0.077 29.801 30.300 -0.960 0.000 1.078 93 R HN 0.068 nan 8.270 nan 0.000 0.516 94 F N 2.728 122.686 119.950 0.014 0.000 2.538 94 F HA 0.028 4.588 4.527 0.056 0.000 0.371 94 F C 0.463 176.251 175.800 -0.019 0.000 1.087 94 F CA 0.220 58.240 58.000 0.033 0.000 1.250 94 F CB 0.692 39.706 39.000 0.025 0.000 1.110 94 F HN -0.114 nan 8.300 nan 0.000 0.570 95 T N 2.369 116.304 114.554 -1.032 0.000 2.906 95 T HA 0.297 4.683 4.350 0.060 0.000 0.295 95 T C 0.429 174.357 174.700 -1.287 0.000 1.061 95 T CA -0.569 60.989 62.100 -0.903 0.000 1.000 95 T CB 1.787 70.420 68.868 -0.393 0.000 1.103 95 T HN 0.772 nan 8.240 nan 0.000 0.486 96 K N 0.804 120.728 120.400 -0.794 0.000 2.283 96 K HA -0.047 4.309 4.320 0.060 0.000 0.202 96 K C 1.260 177.735 176.600 -0.209 0.000 1.048 96 K CA 1.257 57.258 56.287 -0.477 0.000 0.948 96 K CB -0.125 32.238 32.500 -0.229 0.000 0.742 96 K HN 0.563 nan 8.250 nan 0.000 0.458 97 E N 0.807 120.869 120.200 -0.230 0.000 2.150 97 E HA -0.111 4.274 4.350 0.060 0.000 0.193 97 E C 1.869 178.395 176.600 -0.124 0.000 0.985 97 E CA 1.961 58.283 56.400 -0.130 0.000 0.814 97 E CB 0.036 29.673 29.700 -0.105 0.000 0.752 97 E HN 0.685 nan 8.360 nan 0.000 0.466 98 T N -4.476 109.978 114.554 -0.167 0.000 2.978 98 T HA 0.010 4.396 4.350 0.060 0.000 0.248 98 T C 0.378 175.018 174.700 -0.100 0.000 1.018 98 T CA -0.093 61.937 62.100 -0.117 0.000 1.026 98 T CB -0.129 68.707 68.868 -0.054 0.000 1.032 98 T HN 0.070 nan 8.240 nan 0.000 0.485 99 Y N 1.350 121.403 120.300 -0.410 0.000 4.705 99 Y HA -0.161 4.420 4.550 0.052 0.000 0.226 99 Y C 0.399 176.345 175.900 0.077 0.000 1.039 99 Y CA 0.347 58.333 58.100 -0.190 0.000 1.968 99 Y CB -2.269 35.957 38.460 -0.389 0.000 1.614 99 Y HN 0.403 nan 8.280 nan 0.000 0.619 100 D N -0.465 120.003 120.400 0.113 0.000 2.362 100 D HA 0.227 4.902 4.640 0.060 0.000 0.242 100 D C 0.555 177.037 176.300 0.303 0.000 1.132 100 D CA 0.300 54.392 54.000 0.155 0.000 0.907 100 D CB 0.088 40.986 40.800 0.164 0.000 1.195 100 D HN 0.069 nan 8.370 nan 0.000 0.429 101 F N -0.106 119.883 119.950 0.066 0.000 3.074 101 F HA -0.239 4.340 4.527 0.087 0.000 0.287 101 F C 0.506 176.202 175.800 -0.172 0.000 0.932 101 F CA 0.275 58.137 58.000 -0.231 0.000 0.995 101 F CB -1.420 37.311 39.000 -0.448 0.000 0.966 101 F HN 0.294 nan 8.300 nan 0.000 0.721 102 D N 2.182 122.637 120.400 0.091 0.000 2.551 102 D HA 0.437 5.113 4.640 0.060 0.000 0.223 102 D C -0.029 176.162 176.300 -0.182 0.000 1.144 102 D CA 0.418 54.443 54.000 0.043 0.000 1.025 102 D CB 0.004 40.956 40.800 0.255 0.000 1.085 102 D HN 0.459 nan 8.370 nan 0.000 0.506 103 I N 0.857 121.235 120.570 -0.321 0.000 2.722 103 I HA 0.648 4.854 4.170 0.060 0.000 0.292 103 I C -1.843 174.158 176.117 -0.192 0.000 1.267 103 I CA -0.564 60.539 61.300 -0.328 0.000 1.036 103 I CB 1.675 39.286 38.000 -0.649 0.000 1.281 103 I HN 0.236 nan 8.210 nan 0.000 0.423 104 A N 5.968 128.795 122.820 0.011 0.000 2.572 104 A HA 0.838 5.193 4.320 0.060 0.000 0.295 104 A C -1.981 175.776 177.584 0.289 0.000 1.072 104 A CA -0.519 51.644 52.037 0.211 0.000 0.691 104 A CB 2.052 21.105 19.000 0.088 0.000 1.291 104 A HN 0.420 nan 8.150 nan 0.000 0.404 105 V N 1.571 121.690 119.914 0.342 0.000 2.604 105 V HA 0.520 4.676 4.120 0.060 0.000 0.305 105 V C -0.660 175.584 176.094 0.250 0.000 1.043 105 V CA -0.390 62.078 62.300 0.280 0.000 0.888 105 V CB 1.575 33.535 31.823 0.228 0.000 0.995 105 V HN 0.725 nan 8.190 nan 0.000 0.429 106 L N 4.838 126.211 121.223 0.250 0.000 2.313 106 L HA 0.651 5.027 4.340 0.060 0.000 0.283 106 L C 0.020 176.972 176.870 0.137 0.000 1.013 106 L CA -0.640 54.315 54.840 0.191 0.000 0.816 106 L CB 1.469 43.644 42.059 0.194 0.000 1.236 106 L HN 0.439 nan 8.230 nan 0.000 0.419 107 R N 3.818 124.329 120.500 0.018 0.000 2.265 107 R HA 0.539 4.915 4.340 0.060 0.000 0.319 107 R C -0.837 175.398 176.300 -0.108 0.000 1.006 107 R CA -0.580 55.368 56.100 -0.254 0.000 0.880 107 R CB 0.946 31.088 30.300 -0.263 0.000 1.077 107 R HN 0.596 nan 8.270 nan 0.000 0.454 108 L N 4.541 125.727 121.223 -0.062 0.000 2.418 108 L HA 0.271 4.647 4.340 0.060 0.000 0.265 108 L C 1.749 178.695 176.870 0.126 0.000 1.143 108 L CA -0.354 54.511 54.840 0.043 0.000 0.809 108 L CB 0.857 42.921 42.059 0.008 0.000 1.124 108 L HN 0.481 nan 8.230 nan 0.000 0.456 109 K N 0.156 120.617 120.400 0.103 0.000 2.097 109 K HA -0.043 4.313 4.320 0.060 0.000 0.205 109 K C 0.511 177.221 176.600 0.184 0.000 1.050 109 K CA 1.229 57.578 56.287 0.103 0.000 0.938 109 K CB -0.058 32.469 32.500 0.045 0.000 0.718 109 K HN 0.809 nan 8.250 nan 0.000 0.442 110 T N 0.001 114.664 114.554 0.182 0.000 2.863 110 T HA 0.361 4.747 4.350 0.060 0.000 0.285 110 T C -2.906 171.780 174.700 -0.023 0.000 1.009 110 T CA -2.500 59.676 62.100 0.126 0.000 0.989 110 T CB 2.358 71.260 68.868 0.055 0.000 1.004 110 T HN -0.192 nan 8.240 nan 0.000 0.455 111 P HA 0.356 nan 4.420 nan 0.000 0.275 111 P C -0.308 176.766 177.300 -0.377 0.000 1.228 111 P CA -0.591 62.009 63.100 -0.834 0.000 0.786 111 P CB 0.670 31.759 31.700 -1.018 0.000 0.927 112 I N 1.902 122.162 120.570 -0.517 0.000 2.496 112 I HA 0.076 4.282 4.170 0.060 0.000 0.285 112 I C 1.174 177.025 176.117 -0.444 0.000 1.080 112 I CA 0.103 61.178 61.300 -0.376 0.000 1.404 112 I CB 0.379 38.172 38.000 -0.345 0.000 1.403 112 I HN 0.341 nan 8.210 nan 0.000 0.539 113 T N 3.751 118.172 114.554 -0.222 0.000 2.727 113 T HA 0.408 4.794 4.350 0.060 0.000 0.298 113 T C -0.201 174.450 174.700 -0.082 0.000 0.942 113 T CA -0.684 61.284 62.100 -0.219 0.000 0.997 113 T CB -0.032 68.782 68.868 -0.089 0.000 0.917 113 T HN 0.084 nan 8.240 nan 0.000 0.487 114 F N 3.787 123.726 119.950 -0.018 0.000 2.518 114 F HA 0.498 5.061 4.527 0.060 0.000 0.359 114 F C 1.417 177.215 175.800 -0.004 0.000 1.118 114 F CA -0.657 57.339 58.000 -0.006 0.000 1.287 114 F CB 0.285 39.289 39.000 0.006 0.000 1.132 114 F HN 0.820 nan 8.300 nan 0.000 0.587 115 R N 1.334 121.952 120.500 0.197 0.000 2.921 115 R HA 0.528 4.904 4.340 0.060 0.000 0.268 115 R C -1.300 175.029 176.300 0.049 0.000 1.008 115 R CA -1.262 54.894 56.100 0.093 0.000 0.876 115 R CB 0.673 31.012 30.300 0.066 0.000 1.395 115 R HN 0.367 nan 8.270 nan 0.000 0.443 116 M N 2.634 122.246 119.600 0.020 0.000 2.261 116 M HA 0.100 4.616 4.480 0.060 0.000 0.350 116 M C -0.239 176.046 176.300 -0.024 0.000 1.343 116 M CA 1.040 56.334 55.300 -0.011 0.000 1.003 116 M CB -0.549 32.043 32.600 -0.012 0.000 1.848 116 M HN 0.730 nan 8.290 nan 0.000 0.456 117 N N 1.723 120.381 118.700 -0.070 0.000 2.828 117 N HA -0.147 4.629 4.740 0.060 0.000 0.248 117 N C -1.345 174.116 175.510 -0.081 0.000 1.044 117 N CA 1.049 54.037 53.050 -0.103 0.000 0.851 117 N CB -1.426 37.019 38.487 -0.070 0.000 1.136 117 N HN 0.466 nan 8.380 nan 0.000 0.572 118 V N -0.355 119.538 119.914 -0.036 0.000 2.498 118 V HA 0.848 5.004 4.120 0.060 0.000 0.283 118 V C -0.136 175.976 176.094 0.030 0.000 1.015 118 V CA -0.254 62.069 62.300 0.038 0.000 0.867 118 V CB 1.613 33.511 31.823 0.125 0.000 1.025 118 V HN 0.387 nan 8.190 nan 0.000 0.441 119 A N 6.488 129.245 122.820 -0.105 0.000 2.605 119 A HA 1.006 5.362 4.320 0.060 0.000 0.294 119 A C -3.314 174.142 177.584 -0.214 0.000 1.062 119 A CA -1.326 50.482 52.037 -0.380 0.000 0.682 119 A CB 2.457 21.328 19.000 -0.215 0.000 1.278 119 A HN 0.444 nan 8.150 nan 0.000 0.410 120 P HA 0.511 nan 4.420 nan 0.000 0.282 120 P C -0.148 177.185 177.300 0.055 0.000 1.249 120 P CA 0.023 63.065 63.100 -0.096 0.000 0.806 120 P CB 1.468 33.059 31.700 -0.183 0.000 0.984 121 A N 2.248 125.051 122.820 -0.029 0.000 2.322 121 A HA 0.330 4.685 4.320 0.060 0.000 0.269 121 A C 0.182 177.615 177.584 -0.251 0.000 1.094 121 A CA -0.339 51.434 52.037 -0.440 0.000 0.807 121 A CB -0.161 18.436 19.000 -0.671 0.000 1.047 121 A HN 0.631 nan 8.150 nan 0.000 0.487 122 C N 1.816 120.915 119.300 -0.335 0.000 2.527 122 C HA 0.418 4.914 4.460 0.060 0.000 0.396 122 C C 1.160 176.177 174.990 0.046 0.000 1.289 122 C CA -0.394 58.511 59.018 -0.188 0.000 2.047 122 C CB -1.043 26.410 27.740 -0.478 0.000 2.568 122 C HN 0.749 nan 8.230 nan 0.000 0.573 123 L N 1.991 123.292 121.223 0.131 0.000 2.598 123 L HA 0.391 4.767 4.340 0.060 0.000 0.202 123 L C 0.652 177.724 176.870 0.335 0.000 1.190 123 L CA 0.039 55.004 54.840 0.207 0.000 0.869 123 L CB 0.135 42.283 42.059 0.147 0.000 1.529 123 L HN 0.592 nan 8.230 nan 0.000 0.520 124 E N -0.141 120.114 120.200 0.091 0.000 2.256 124 E HA 0.178 4.564 4.350 0.060 0.000 0.268 124 E C 0.017 176.679 176.600 0.104 0.000 0.877 124 E CA -0.479 55.966 56.400 0.074 0.000 0.757 124 E CB 2.213 31.910 29.700 -0.006 0.000 1.183 124 E HN 0.440 nan 8.360 nan 0.000 0.418 125 R N 2.941 123.476 120.500 0.057 0.000 2.088 125 R HA -0.172 4.204 4.340 0.060 0.000 0.232 125 R C 1.443 177.735 176.300 -0.015 0.000 1.136 125 R CA 2.684 58.795 56.100 0.018 0.000 0.926 125 R CB -0.127 30.180 30.300 0.011 0.000 0.837 125 R HN 0.604 nan 8.270 nan 0.000 0.429 126 D N -0.840 119.561 120.400 0.002 0.000 2.144 126 D HA -0.216 4.460 4.640 0.060 0.000 0.200 126 D C 1.922 178.199 176.300 -0.039 0.000 0.978 126 D CA 0.904 54.886 54.000 -0.029 0.000 0.833 126 D CB -0.933 39.858 40.800 -0.014 0.000 0.961 126 D HN 0.488 nan 8.370 nan 0.000 0.470 127 W N 2.261 123.460 121.300 -0.168 0.000 2.358 127 W HA -0.005 4.693 4.660 0.064 0.000 0.303 127 W C 2.535 178.881 176.519 -0.289 0.000 1.208 127 W CA 2.436 59.645 57.345 -0.226 0.000 1.274 127 W CB -0.254 29.055 29.460 -0.253 0.000 1.138 127 W HN 0.062 nan 8.180 nan 0.000 0.515 128 A N 0.262 122.895 122.820 -0.311 0.000 1.930 128 A HA -0.184 4.172 4.320 0.060 0.000 0.217 128 A C 1.799 179.060 177.584 -0.537 0.000 1.175 128 A CA 1.787 53.455 52.037 -0.615 0.000 0.627 128 A CB -0.844 17.998 19.000 -0.263 0.000 0.815 128 A HN 0.482 nan 8.150 nan 0.000 0.443 129 E N 0.517 120.507 120.200 -0.349 0.000 2.118 129 E HA -0.134 4.252 4.350 0.060 0.000 0.195 129 E C 1.564 177.948 176.600 -0.362 0.000 0.992 129 E CA 1.406 57.618 56.400 -0.313 0.000 0.804 129 E CB -0.165 29.410 29.700 -0.207 0.000 0.741 129 E HN 0.725 nan 8.360 nan 0.000 0.458 130 S N 0.089 115.553 115.700 -0.394 0.000 2.685 130 S HA 0.124 4.629 4.470 0.060 0.000 0.240 130 S C 0.985 175.311 174.600 -0.458 0.000 0.967 130 S CA -0.180 57.805 58.200 -0.359 0.000 1.009 130 S CB 0.173 63.213 63.200 -0.267 0.000 0.776 130 S HN 0.142 nan 8.310 nan 0.000 0.467 131 M N 0.357 119.592 119.600 -0.607 0.000 2.808 131 M HA -0.223 4.292 4.480 0.060 0.000 0.153 131 M C 1.262 177.000 176.300 -0.937 0.000 0.687 131 M CA 2.044 56.825 55.300 -0.865 0.000 0.572 131 M CB -3.186 28.999 32.600 -0.691 0.000 2.099 131 M HN 0.795 nan 8.290 nan 0.000 0.295 132 T N -3.010 111.190 114.554 -0.590 0.000 3.086 132 T HA 0.203 4.589 4.350 0.060 0.000 0.250 132 T C 0.840 175.373 174.700 -0.278 0.000 1.074 132 T CA -0.123 61.728 62.100 -0.414 0.000 0.988 132 T CB 0.439 69.123 68.868 -0.308 0.000 0.988 132 T HN 0.352 nan 8.240 nan 0.000 0.530 133 Q N 1.554 121.206 119.800 -0.247 0.000 2.492 133 Q HA 0.280 4.656 4.340 0.060 0.000 0.238 133 Q C 1.095 177.131 176.000 0.061 0.000 1.045 133 Q CA 0.110 55.889 55.803 -0.041 0.000 0.934 133 Q CB 0.946 29.723 28.738 0.065 0.000 1.276 133 Q HN 0.375 nan 8.270 nan 0.000 0.521 134 K N 0.036 120.492 120.400 0.093 0.000 2.097 134 K HA -0.056 4.299 4.320 0.060 0.000 0.205 134 K C 0.871 177.593 176.600 0.203 0.000 1.050 134 K CA 1.382 57.739 56.287 0.117 0.000 0.938 134 K CB 0.152 32.688 32.500 0.060 0.000 0.718 134 K HN 0.812 nan 8.250 nan 0.000 0.442 135 T N -2.751 111.916 114.554 0.189 0.000 2.864 135 T HA 0.627 5.012 4.350 0.060 0.000 0.299 135 T C -0.154 174.551 174.700 0.008 0.000 1.166 135 T CA -0.888 61.249 62.100 0.062 0.000 1.007 135 T CB 2.290 71.172 68.868 0.024 0.000 1.219 135 T HN 0.118 nan 8.240 nan 0.000 0.506 136 G N -0.058 108.616 108.800 -0.209 0.000 3.042 136 G HA2 0.769 4.765 3.960 0.060 0.000 0.278 136 G HA3 0.769 4.765 3.960 0.060 0.000 0.278 136 G C -1.437 173.274 174.900 -0.315 0.000 1.371 136 G CA -1.174 43.727 45.100 -0.331 0.000 1.009 136 G HN 0.918 nan 8.290 nan 0.000 0.523 137 I N 0.178 120.528 120.570 -0.367 0.000 2.498 137 I HA 0.445 4.651 4.170 0.060 0.000 0.290 137 I C -0.655 175.342 176.117 -0.199 0.000 1.032 137 I CA -1.013 60.180 61.300 -0.179 0.000 1.073 137 I CB 2.086 40.068 38.000 -0.031 0.000 1.251 137 I HN 0.280 nan 8.210 nan 0.000 0.426 138 V N 5.836 125.714 119.914 -0.060 0.000 2.667 138 V HA 0.789 4.944 4.120 0.060 0.000 0.308 138 V C -0.274 175.851 176.094 0.051 0.000 1.048 138 V CA 0.010 62.354 62.300 0.073 0.000 0.928 138 V CB 2.140 34.106 31.823 0.239 0.000 1.004 138 V HN 0.906 nan 8.190 nan 0.000 0.444 139 S N 3.782 119.520 115.700 0.064 0.000 2.588 139 S HA 1.036 5.542 4.470 0.060 0.000 0.275 139 S C -0.380 174.210 174.600 -0.018 0.000 1.130 139 S CA -0.113 58.081 58.200 -0.010 0.000 0.855 139 S CB 1.821 64.996 63.200 -0.040 0.000 1.116 139 S HN 2.000 nan 8.310 nan 0.000 0.472 140 G N -0.197 108.531 108.800 -0.121 0.000 2.313 140 G HA2 0.438 4.434 3.960 0.060 0.000 0.296 140 G HA3 0.438 4.434 3.960 0.060 0.000 0.296 140 G C -1.248 173.507 174.900 -0.242 0.000 1.356 140 G CA -0.814 44.221 45.100 -0.109 0.000 0.833 140 G HN 0.580 nan 8.290 nan 0.000 0.552 141 F N 1.425 121.367 119.950 -0.012 0.000 2.639 141 F HA 0.409 4.971 4.527 0.059 0.000 0.302 141 F C 1.803 177.598 175.800 -0.009 0.000 1.097 141 F CA 0.261 58.253 58.000 -0.014 0.000 1.294 141 F CB 0.895 39.882 39.000 -0.022 0.000 1.027 141 F HN 0.663 nan 8.300 nan 0.000 0.550 142 G N 0.380 109.256 108.800 0.128 0.000 2.570 142 G HA2 0.225 4.221 3.960 0.060 0.000 0.276 142 G HA3 0.225 4.221 3.960 0.060 0.000 0.276 142 G C 0.072 175.001 174.900 0.048 0.000 1.346 142 G CA -0.744 44.406 45.100 0.083 0.000 1.034 142 G HN 0.116 nan 8.290 nan 0.000 0.512 143 R N -1.057 119.455 120.500 0.020 0.000 2.638 143 R HA 0.080 4.456 4.340 0.060 0.000 0.268 143 R C 1.492 177.775 176.300 -0.029 0.000 1.006 143 R CA 0.865 56.948 56.100 -0.029 0.000 1.088 143 R CB 0.252 30.515 30.300 -0.062 0.000 0.950 143 R HN 0.656 nan 8.270 nan 0.000 0.419 144 T N -1.271 113.250 114.554 -0.056 0.000 3.107 144 T HA 0.058 4.444 4.350 0.060 0.000 0.249 144 T C 0.104 174.858 174.700 0.090 0.000 1.096 144 T CA 0.161 62.270 62.100 0.014 0.000 1.012 144 T CB -0.297 68.597 68.868 0.044 0.000 0.977 144 T HN 0.898 nan 8.240 nan 0.000 0.527 148 K N 0.167 120.559 120.400 -0.013 0.000 3.553 148 K HA -0.165 4.191 4.320 0.060 0.000 0.303 148 K C 0.385 176.868 176.600 -0.194 0.000 1.327 148 K CA 0.990 57.261 56.287 -0.028 0.000 0.983 148 K CB -1.455 31.094 32.500 0.082 0.000 1.275 148 K HN 0.545 nan 8.250 nan 0.000 0.453 149 G N 1.071 109.513 108.800 -0.597 0.000 2.537 149 G HA2 0.399 4.395 3.960 0.060 0.000 0.273 149 G HA3 0.399 4.395 3.960 0.060 0.000 0.273 149 G C -0.193 174.529 174.900 -0.297 0.000 1.189 149 G CA -0.558 44.036 45.100 -0.843 0.000 0.881 149 G HN 0.109 nan 8.290 nan 0.000 0.535 150 R N -0.036 120.363 120.500 -0.169 0.000 2.694 150 R HA 0.133 4.509 4.340 0.060 0.000 0.268 150 R C 0.644 176.919 176.300 -0.041 0.000 1.061 150 R CA -0.060 56.004 56.100 -0.060 0.000 1.133 150 R CB 0.507 30.800 30.300 -0.012 0.000 1.020 150 R HN 0.573 nan 8.270 nan 0.000 0.475 151 Q N 0.340 120.141 119.800 0.001 0.000 2.454 151 Q HA 0.045 4.421 4.340 0.060 0.000 0.247 151 Q C -0.141 175.894 176.000 0.058 0.000 1.028 151 Q CA 0.202 56.028 55.803 0.038 0.000 0.910 151 Q CB 1.080 29.855 28.738 0.063 0.000 1.276 151 Q HN 0.415 nan 8.270 nan 0.000 0.489 152 S N -0.081 115.674 115.700 0.091 0.000 2.513 152 S HA 0.093 4.599 4.470 0.060 0.000 0.276 152 S C 1.066 175.780 174.600 0.189 0.000 1.254 152 S CA -0.390 57.871 58.200 0.102 0.000 1.053 152 S CB 0.733 63.968 63.200 0.058 0.000 0.958 152 S HN 0.703 nan 8.310 nan 0.000 0.491 153 T N 2.739 117.379 114.554 0.144 0.000 3.055 153 T HA 0.183 4.569 4.350 0.060 0.000 0.265 153 T C 0.715 175.567 174.700 0.254 0.000 1.111 153 T CA 0.377 62.578 62.100 0.167 0.000 1.118 153 T CB -0.025 68.896 68.868 0.088 0.000 0.909 153 T HN 0.414 nan 8.240 nan 0.000 0.501 154 R N 0.814 121.418 120.500 0.173 0.000 2.604 154 R HA 0.509 4.885 4.340 0.060 0.000 0.287 154 R C -0.787 175.418 176.300 -0.158 0.000 0.970 154 R CA -1.129 55.025 56.100 0.089 0.000 0.946 154 R CB 1.630 31.939 30.300 0.016 0.000 1.127 154 R HN 0.225 nan 8.270 nan 0.000 0.473 155 L N 2.815 123.788 121.223 -0.417 0.000 2.462 155 L HA 0.133 4.509 4.340 0.060 0.000 0.272 155 L C -0.262 176.357 176.870 -0.418 0.000 1.166 155 L CA 0.937 55.255 54.840 -0.870 0.000 0.880 155 L CB 0.110 41.714 42.059 -0.757 0.000 1.142 155 L HN 0.403 nan 8.230 nan 0.000 0.473 156 K N 6.403 126.582 120.400 -0.368 0.000 2.221 156 K HA 0.731 5.087 4.320 0.060 0.000 0.243 156 K C -0.716 175.788 176.600 -0.161 0.000 0.968 156 K CA -0.763 55.407 56.287 -0.195 0.000 0.846 156 K CB 2.024 34.450 32.500 -0.123 0.000 1.141 156 K HN 0.748 nan 8.250 nan 0.000 0.434 157 M N 0.530 120.068 119.600 -0.104 0.000 2.593 157 M HA 0.683 5.199 4.480 0.060 0.000 0.290 157 M C -1.722 174.556 176.300 -0.036 0.000 1.244 157 M CA -1.281 53.977 55.300 -0.070 0.000 0.857 157 M CB 1.949 34.500 32.600 -0.082 0.000 1.738 157 M HN 0.461 nan 8.290 nan 0.000 0.461 158 L N 0.977 122.190 121.223 -0.016 0.000 2.526 158 L HA 0.494 4.870 4.340 0.060 0.000 0.263 158 L C -1.293 175.576 176.870 -0.002 0.000 0.943 158 L CA -0.005 54.836 54.840 0.001 0.000 0.859 158 L CB 2.440 44.511 42.059 0.022 0.000 1.313 158 L HN 0.967 nan 8.230 nan 0.000 0.406 159 E N 3.496 123.697 120.200 0.001 0.000 2.290 159 E HA 0.536 4.921 4.350 0.060 0.000 0.277 159 E C -1.140 175.460 176.600 -0.001 0.000 1.035 159 E CA -0.505 55.891 56.400 -0.006 0.000 0.873 159 E CB 0.931 30.636 29.700 0.009 0.000 1.029 159 E HN 0.547 nan 8.360 nan 0.000 0.419 160 V N 2.596 122.493 119.914 -0.028 0.000 2.531 160 V HA 0.533 4.689 4.120 0.060 0.000 0.301 160 V C -2.608 173.457 176.094 -0.048 0.000 1.034 160 V CA -2.817 59.480 62.300 -0.006 0.000 0.865 160 V CB 1.206 33.050 31.823 0.035 0.000 0.995 160 V HN 0.590 nan 8.190 nan 0.000 0.424 161 P HA 0.259 nan 4.420 nan 0.000 0.271 161 P C -0.864 176.424 177.300 -0.020 0.000 1.216 161 P CA 0.119 63.224 63.100 0.007 0.000 0.776 161 P CB 0.134 31.858 31.700 0.040 0.000 0.881 162 Y N 0.794 121.100 120.300 0.011 0.000 2.610 162 Y HA 0.124 4.705 4.550 0.052 0.000 0.332 162 Y C 0.908 176.763 175.900 -0.074 0.000 1.201 162 Y CA 0.491 58.576 58.100 -0.024 0.000 1.465 162 Y CB 0.175 38.581 38.460 -0.089 0.000 1.283 162 Y HN 0.068 nan 8.280 nan 0.000 0.563 163 V N 4.788 124.728 119.914 0.043 0.000 2.435 163 V HA 0.117 4.273 4.120 0.060 0.000 0.290 163 V C -0.056 175.981 176.094 -0.096 0.000 1.030 163 V CA -1.258 60.948 62.300 -0.158 0.000 0.881 163 V CB 1.389 32.887 31.823 -0.542 0.000 0.983 163 V HN 0.804 nan 8.190 nan 0.000 0.445 164 D N 5.379 125.721 120.400 -0.097 0.000 2.423 164 D HA -0.027 4.649 4.640 0.060 0.000 0.238 164 D C 1.197 177.462 176.300 -0.059 0.000 1.142 164 D CA -0.410 53.551 54.000 -0.065 0.000 0.884 164 D CB 1.067 41.838 40.800 -0.049 0.000 1.199 164 D HN 0.673 nan 8.370 nan 0.000 0.438 165 R N 2.892 123.369 120.500 -0.038 0.000 2.105 165 R HA -0.214 4.162 4.340 0.060 0.000 0.239 165 R C 1.243 177.541 176.300 -0.002 0.000 1.135 165 R CA 1.561 57.651 56.100 -0.017 0.000 0.967 165 R CB -0.754 29.535 30.300 -0.017 0.000 0.861 165 R HN 0.483 nan 8.270 nan 0.000 0.442 166 N N 0.553 119.251 118.700 -0.004 0.000 2.142 166 N HA -0.074 4.702 4.740 0.060 0.000 0.186 166 N C 1.689 177.218 175.510 0.032 0.000 1.023 166 N CA 1.550 54.609 53.050 0.014 0.000 0.852 166 N CB -0.006 38.487 38.487 0.010 0.000 0.998 166 N HN 0.164 nan 8.380 nan 0.000 0.424 167 S N 0.084 115.796 115.700 0.021 0.000 2.383 167 S HA -0.191 4.315 4.470 0.060 0.000 0.229 167 S C 2.211 176.874 174.600 0.106 0.000 1.030 167 S CA 0.714 58.952 58.200 0.063 0.000 1.002 167 S CB -0.474 62.739 63.200 0.021 0.000 0.829 167 S HN 0.525 nan 8.310 nan 0.000 0.467 168 c N 2.209 120.810 118.600 0.002 0.000 2.442 168 c HA -0.072 4.534 4.570 0.060 0.000 0.279 168 c C 2.522 176.679 174.090 0.111 0.000 1.237 168 c CA 1.060 57.408 56.329 0.032 0.000 1.722 168 c CB -1.115 41.383 42.510 -0.020 0.000 2.056 168 c HN 0.541 nan 8.230 nan 0.000 0.469 169 K N 0.287 120.736 120.400 0.082 0.000 2.103 169 K HA -0.108 4.248 4.320 0.060 0.000 0.207 169 K C 1.752 178.413 176.600 0.102 0.000 1.048 169 K CA 1.513 57.855 56.287 0.093 0.000 0.930 169 K CB -0.319 32.221 32.500 0.067 0.000 0.716 169 K HN 0.583 nan 8.250 nan 0.000 0.444 170 L N 1.011 122.292 121.223 0.097 0.000 2.376 170 L HA -0.070 4.306 4.340 0.060 0.000 0.219 170 L C 2.333 179.263 176.870 0.100 0.000 1.133 170 L CA 0.696 55.587 54.840 0.086 0.000 0.816 170 L CB -0.519 41.584 42.059 0.073 0.000 0.933 170 L HN 0.199 nan 8.230 nan 0.000 0.449 171 S N -2.331 113.457 115.700 0.147 0.000 2.481 171 S HA -0.018 4.488 4.470 0.060 0.000 0.231 171 S C 0.900 175.562 174.600 0.103 0.000 0.996 171 S CA 0.122 58.399 58.200 0.129 0.000 0.942 171 S CB 0.069 63.401 63.200 0.219 0.000 0.768 171 S HN 0.276 nan 8.310 nan 0.000 0.520 172 S N -0.946 114.836 115.700 0.137 0.000 2.546 172 S HA 0.578 5.084 4.470 0.060 0.000 0.274 172 S C 0.349 175.011 174.600 0.103 0.000 1.121 172 S CA -0.613 57.691 58.200 0.173 0.000 0.887 172 S CB 1.829 65.243 63.200 0.357 0.000 1.094 172 S HN 0.169 nan 8.310 nan 0.000 0.474 173 S N 1.963 117.658 115.700 -0.008 0.000 2.496 173 S HA 0.255 4.761 4.470 0.060 0.000 0.224 173 S C 0.100 174.595 174.600 -0.176 0.000 0.996 173 S CA 0.260 58.384 58.200 -0.128 0.000 0.927 173 S CB -0.258 62.800 63.200 -0.238 0.000 0.774 173 S HN 0.605 nan 8.310 nan 0.000 0.524 174 F N 1.578 121.563 119.950 0.059 0.000 2.450 174 F HA 0.287 4.839 4.527 0.041 0.000 0.339 174 F C 0.657 176.519 175.800 0.104 0.000 1.146 174 F CA -0.909 57.107 58.000 0.027 0.000 1.267 174 F CB 0.096 39.053 39.000 -0.071 0.000 1.178 174 F HN -0.053 nan 8.300 nan 0.000 0.585 175 I N 4.174 124.905 120.570 0.268 0.000 2.436 175 I HA 0.101 4.307 4.170 0.060 0.000 0.289 175 I C -0.236 176.046 176.117 0.275 0.000 1.083 175 I CA 0.110 61.533 61.300 0.204 0.000 1.372 175 I CB 0.149 38.226 38.000 0.128 0.000 1.408 175 I HN 0.321 nan 8.210 nan 0.000 0.516 176 I N 6.642 127.370 120.570 0.263 0.000 2.304 176 I HA 0.149 4.355 4.170 0.060 0.000 0.291 176 I C 0.921 177.130 176.117 0.153 0.000 1.018 176 I CA -0.215 61.240 61.300 0.259 0.000 1.260 176 I CB 1.140 39.260 38.000 0.200 0.000 1.390 176 I HN 0.615 nan 8.210 nan 0.000 0.475 177 T N 1.410 116.045 114.554 0.134 0.000 2.862 177 T HA 0.233 4.619 4.350 0.060 0.000 0.276 177 T C 0.806 175.524 174.700 0.030 0.000 0.974 177 T CA -0.625 61.512 62.100 0.062 0.000 0.966 177 T CB 1.112 69.993 68.868 0.020 0.000 1.072 177 T HN 0.540 nan 8.240 nan 0.000 0.538 178 Q N 0.409 120.201 119.800 -0.012 0.000 2.364 178 Q HA 0.052 4.428 4.340 0.060 0.000 0.209 178 Q C 1.435 177.396 176.000 -0.066 0.000 0.977 178 Q CA 0.984 56.767 55.803 -0.034 0.000 0.885 178 Q CB -0.310 28.397 28.738 -0.052 0.000 0.941 178 Q HN 0.538 nan 8.270 nan 0.000 0.464 179 N N -0.418 118.219 118.700 -0.105 0.000 2.322 179 N HA 0.138 4.914 4.740 0.060 0.000 0.194 179 N C -0.240 175.310 175.510 0.067 0.000 1.126 179 N CA 0.423 53.408 53.050 -0.108 0.000 0.845 179 N CB 0.366 38.687 38.487 -0.276 0.000 0.976 179 N HN 0.330 nan 8.380 nan 0.000 0.475 180 M N 0.045 119.695 119.600 0.083 0.000 2.644 180 M HA 0.477 4.993 4.480 0.060 0.000 0.304 180 M C -1.069 175.333 176.300 0.170 0.000 1.215 180 M CA -1.067 54.290 55.300 0.095 0.000 0.871 180 M CB 2.461 35.110 32.600 0.082 0.000 1.740 180 M HN -0.060 nan 8.290 nan 0.000 0.464 181 F N -1.196 118.771 119.950 0.028 0.000 2.626 181 F HA 0.824 5.375 4.527 0.039 0.000 0.311 181 F C -1.524 174.286 175.800 0.017 0.000 1.088 181 F CA -1.262 56.743 58.000 0.008 0.000 0.949 181 F CB 0.857 39.864 39.000 0.012 0.000 1.322 181 F HN 0.473 nan 8.300 nan 0.000 0.461 182 c N 2.394 121.090 118.600 0.160 0.000 2.358 182 c HA 0.959 5.565 4.570 0.060 0.000 0.342 182 c C 0.199 174.376 174.090 0.144 0.000 1.234 182 c CA 0.019 56.373 56.329 0.041 0.000 1.969 182 c CB 0.238 42.693 42.510 -0.092 0.000 2.346 182 c HN 1.068 nan 8.230 nan 0.000 0.525 183 A N 2.268 125.170 122.820 0.137 0.000 2.572 183 A HA 0.995 5.351 4.320 0.060 0.000 0.295 183 A C -0.095 177.598 177.584 0.181 0.000 1.072 183 A CA 0.376 52.464 52.037 0.085 0.000 0.691 183 A CB 1.304 20.255 19.000 -0.083 0.000 1.291 183 A HN 2.105 nan 8.150 nan 0.000 0.404 184 G N -0.314 108.568 108.800 0.138 0.000 2.225 184 G HA2 0.335 4.331 3.960 0.060 0.000 0.203 184 G HA3 0.335 4.331 3.960 0.060 0.000 0.203 184 G C 0.981 176.025 174.900 0.239 0.000 1.335 184 G CA 0.670 45.890 45.100 0.199 0.000 1.183 184 G HN 2.134 nan 8.290 nan 0.000 0.488 185 T N -0.574 113.983 114.554 0.003 0.000 2.858 185 T HA -0.230 4.155 4.350 0.060 0.000 0.263 185 T C 1.224 175.926 174.700 0.003 0.000 1.072 185 T CA 2.324 64.418 62.100 -0.009 0.000 1.141 185 T CB -0.382 68.484 68.868 -0.003 0.000 0.821 185 T HN 0.725 nan 8.240 nan 0.000 0.517 186 K N 1.303 121.716 120.400 0.021 0.000 2.489 186 K HA -0.012 4.344 4.320 0.060 0.000 0.278 186 K C -0.079 176.534 176.600 0.021 0.000 1.000 186 K CA 0.008 56.309 56.287 0.024 0.000 1.012 186 K CB 0.280 32.801 32.500 0.035 0.000 0.903 186 K HN 0.099 nan 8.250 nan 0.000 0.485 187 Q N 3.416 123.226 119.800 0.017 0.000 3.254 187 Q HA 0.100 4.476 4.340 0.060 0.000 0.315 187 Q C -1.212 174.805 176.000 0.028 0.000 1.405 187 Q CA 0.530 56.344 55.803 0.017 0.000 0.966 187 Q CB 0.213 28.957 28.738 0.009 0.000 1.706 187 Q HN 0.392 nan 8.270 nan 0.000 0.525 188 E N 0.160 120.382 120.200 0.036 0.000 2.275 188 E HA 0.512 4.898 4.350 0.060 0.000 0.270 188 E C -1.216 175.417 176.600 0.055 0.000 0.882 188 E CA -0.607 55.819 56.400 0.043 0.000 0.758 188 E CB 1.936 31.661 29.700 0.042 0.000 1.195 188 E HN 0.083 nan 8.360 nan 0.000 0.419 189 D N 0.331 120.764 120.400 0.056 0.000 2.764 189 D HA 0.427 5.103 4.640 0.060 0.000 0.293 189 D C -1.449 174.887 176.300 0.059 0.000 1.287 189 D CA -0.348 53.691 54.000 0.064 0.000 0.768 189 D CB 1.450 42.275 40.800 0.040 0.000 1.288 189 D HN 0.445 nan 8.370 nan 0.000 0.426 190 A N -0.126 122.730 122.820 0.059 0.000 2.280 190 A HA 0.695 5.051 4.320 0.060 0.000 0.268 190 A C 0.082 177.669 177.584 0.005 0.000 1.111 190 A CA -0.056 52.000 52.037 0.033 0.000 0.814 190 A CB 0.542 19.552 19.000 0.017 0.000 1.093 190 A HN 0.663 nan 8.150 nan 0.000 0.498 191 c N -1.633 116.972 118.600 0.009 0.000 3.336 191 c HA 0.506 5.112 4.570 0.060 0.000 0.339 191 c C -0.253 173.853 174.090 0.026 0.000 1.468 191 c CA -0.507 55.828 56.329 0.010 0.000 1.287 191 c CB 0.955 43.473 42.510 0.013 0.000 1.682 191 c HN 1.043 nan 8.230 nan 0.000 0.451 192 Q N 0.509 120.329 119.800 0.033 0.000 2.283 192 Q HA 0.363 4.739 4.340 0.060 0.000 0.301 192 Q C 1.156 177.198 176.000 0.070 0.000 1.063 192 Q CA 1.967 57.807 55.803 0.062 0.000 0.952 192 Q CB 0.228 28.999 28.738 0.055 0.000 1.166 192 Q HN 1.623 nan 8.270 nan 0.000 0.381 193 G N 3.696 112.553 108.800 0.095 0.000 2.258 193 G HA2 -0.241 3.755 3.960 0.060 0.000 0.233 193 G HA3 -0.241 3.755 3.960 0.060 0.000 0.233 193 G C 0.435 175.373 174.900 0.064 0.000 1.006 193 G CA 0.269 45.419 45.100 0.083 0.000 0.620 193 G HN 0.759 nan 8.290 nan 0.000 0.511 194 D N 1.201 121.639 120.400 0.063 0.000 2.277 194 D HA 0.145 4.821 4.640 0.060 0.000 0.208 194 D C 1.433 177.761 176.300 0.047 0.000 0.962 194 D CA 0.872 54.905 54.000 0.055 0.000 0.865 194 D CB -0.109 40.719 40.800 0.046 0.000 0.939 194 D HN 0.386 nan 8.370 nan 0.000 0.510 195 S N -0.318 115.422 115.700 0.067 0.000 2.715 195 S HA 0.197 4.703 4.470 0.060 0.000 0.318 195 S C 1.582 176.168 174.600 -0.022 0.000 1.242 195 S CA 0.923 59.181 58.200 0.096 0.000 1.044 195 S CB 0.555 63.903 63.200 0.246 0.000 0.760 195 S HN 0.514 nan 8.310 nan 0.000 0.501 196 G N 2.331 111.118 108.800 -0.022 0.000 2.241 196 G HA2 -0.191 3.804 3.960 0.060 0.000 0.244 196 G HA3 -0.191 3.804 3.960 0.060 0.000 0.244 196 G C 0.436 175.342 174.900 0.010 0.000 0.998 196 G CA 0.059 45.118 45.100 -0.068 0.000 0.621 196 G HN 1.138 nan 8.290 nan 0.000 0.519 197 G N 0.472 109.302 108.800 0.049 0.000 0.000 197 G HA2 0.620 4.615 3.960 0.060 0.000 0.000 197 G HA3 0.620 4.615 3.960 0.060 0.000 0.000 197 G C -2.393 172.606 174.900 0.164 0.000 0.000 197 G CA -0.532 44.628 45.100 0.099 0.000 0.000 197 G HN 0.274 nan 8.290 nan 0.000 0.000 198 P HA 0.145 nan 4.420 nan 0.000 0.281 198 P C -0.788 176.668 177.300 0.260 0.000 1.252 198 P CA -0.028 63.204 63.100 0.219 0.000 0.778 198 P CB 0.878 32.727 31.700 0.249 0.000 0.895 199 H N 3.592 122.765 119.070 0.173 0.000 2.511 199 H HA 0.446 5.043 4.556 0.069 0.000 0.328 199 H C -1.081 174.302 175.328 0.092 0.000 1.044 199 H CA -0.716 55.391 56.048 0.100 0.000 1.212 199 H CB 1.143 30.895 29.762 -0.017 0.000 1.428 199 H HN 0.193 nan 8.280 nan 0.000 0.483 200 V N 2.860 122.695 119.914 -0.132 0.000 2.815 200 V HA 0.665 4.821 4.120 0.060 0.000 0.314 200 V C -0.280 175.824 176.094 0.017 0.000 1.064 200 V CA -0.723 61.583 62.300 0.011 0.000 0.952 200 V CB 1.829 33.645 31.823 -0.012 0.000 1.020 200 V HN 0.756 nan 8.190 nan 0.000 0.439 201 T N 3.193 117.866 114.554 0.198 0.000 2.824 201 T HA 0.507 4.893 4.350 0.060 0.000 0.282 201 T C -0.323 174.515 174.700 0.230 0.000 0.993 201 T CA -0.454 61.774 62.100 0.214 0.000 0.967 201 T CB 1.423 70.446 68.868 0.258 0.000 0.960 201 T HN 0.907 nan 8.240 nan 0.000 0.441 202 R N 2.436 122.974 120.500 0.063 0.000 2.340 202 R HA 0.492 4.868 4.340 0.060 0.000 0.300 202 R C -1.388 174.977 176.300 0.109 0.000 1.069 202 R CA -0.372 55.594 56.100 -0.224 0.000 0.984 202 R CB 0.378 30.374 30.300 -0.507 0.000 1.003 202 R HN 0.573 nan 8.270 nan 0.000 0.459 203 F N 4.405 124.392 119.950 0.062 0.000 2.539 203 F HA 0.262 4.825 4.527 0.060 0.000 0.328 203 F C -0.518 175.352 175.800 0.117 0.000 1.148 203 F CA -0.705 57.386 58.000 0.151 0.000 0.940 203 F CB 1.111 40.316 39.000 0.340 0.000 1.194 203 F HN 0.642 nan 8.300 nan 0.000 0.438 204 K N 6.109 126.221 120.400 -0.480 0.000 3.730 204 K HA -0.251 4.105 4.320 0.060 0.000 0.276 204 K C -0.443 176.090 176.600 -0.112 0.000 0.904 204 K CA 1.177 57.279 56.287 -0.309 0.000 0.741 204 K CB -1.073 31.238 32.500 -0.315 0.000 1.542 204 K HN 0.873 nan 8.250 nan 0.000 0.446 205 D N -2.262 118.055 120.400 -0.138 0.000 3.059 205 D HA -0.140 4.535 4.640 0.060 0.000 0.220 205 D C -0.382 175.857 176.300 -0.101 0.000 1.169 205 D CA 1.881 55.815 54.000 -0.110 0.000 0.902 205 D CB -1.149 39.623 40.800 -0.047 0.000 1.116 205 D HN 0.482 nan 8.370 nan 0.000 0.417 206 T N 0.144 114.619 114.554 -0.130 0.000 2.861 206 T HA 0.468 4.854 4.350 0.060 0.000 0.287 206 T C -0.378 174.119 174.700 -0.338 0.000 1.003 206 T CA -0.490 61.501 62.100 -0.182 0.000 0.977 206 T CB 1.378 70.142 68.868 -0.173 0.000 0.996 206 T HN -0.089 nan 8.240 nan 0.000 0.448 207 Y N 1.840 121.972 120.300 -0.281 0.000 2.326 207 Y HA 0.551 5.135 4.550 0.058 0.000 0.337 207 Y C -0.289 175.249 175.900 -0.603 0.000 1.023 207 Y CA -0.763 57.145 58.100 -0.321 0.000 1.143 207 Y CB 0.687 38.918 38.460 -0.381 0.000 1.183 207 Y HN 0.537 nan 8.280 nan 0.000 0.485 208 F N 2.114 122.064 119.950 -0.001 0.000 2.469 208 F HA 0.405 4.968 4.527 0.060 0.000 0.332 208 F C -0.108 175.674 175.800 -0.029 0.000 1.103 208 F CA -1.182 56.808 58.000 -0.016 0.000 0.979 208 F CB 1.364 40.418 39.000 0.091 0.000 1.137 208 F HN 0.128 nan 8.300 nan 0.000 0.463 209 V N 3.800 123.771 119.914 0.096 0.000 2.439 209 V HA 0.146 4.302 4.120 0.060 0.000 0.271 209 V C 0.629 176.859 176.094 0.226 0.000 1.040 209 V CA 0.688 63.051 62.300 0.105 0.000 1.002 209 V CB 0.543 32.395 31.823 0.048 0.000 1.000 209 V HN 1.020 nan 8.190 nan 0.000 0.477 210 T N 2.861 117.595 114.554 0.301 0.000 2.969 210 T HA 0.448 4.833 4.350 0.060 0.000 0.250 210 T C 0.654 175.599 174.700 0.409 0.000 1.021 210 T CA 0.398 62.686 62.100 0.314 0.000 1.003 210 T CB 0.514 69.577 68.868 0.325 0.000 1.040 210 T HN 1.015 nan 8.240 nan 0.000 0.492 211 G N 0.576 109.650 108.800 0.457 0.000 2.690 211 G HA2 0.679 4.675 3.960 0.060 0.000 0.293 211 G HA3 0.679 4.675 3.960 0.060 0.000 0.293 211 G C -1.743 173.367 174.900 0.349 0.000 1.399 211 G CA -1.026 44.321 45.100 0.412 0.000 0.890 211 G HN 0.341 nan 8.290 nan 0.000 0.485 212 I N 1.052 121.791 120.570 0.281 0.000 2.389 212 I HA 0.243 4.449 4.170 0.060 0.000 0.288 212 I C 0.124 176.340 176.117 0.164 0.000 0.999 212 I CA -1.038 60.389 61.300 0.212 0.000 1.129 212 I CB 2.147 40.224 38.000 0.128 0.000 1.288 212 I HN 0.107 nan 8.210 nan 0.000 0.444 213 V N 5.406 125.405 119.914 0.141 0.000 2.509 213 V HA -0.059 4.097 4.120 0.060 0.000 0.297 213 V C 0.900 176.968 176.094 -0.043 0.000 1.014 213 V CA 0.799 63.035 62.300 -0.106 0.000 1.127 213 V CB 0.708 32.524 31.823 -0.012 0.000 0.925 213 V HN 0.987 nan 8.190 nan 0.000 0.480 214 S N 5.151 120.755 115.700 -0.161 0.000 3.142 214 S HA 0.346 4.852 4.470 0.060 0.000 0.223 214 S C -0.103 174.620 174.600 0.205 0.000 0.939 214 S CA -0.015 58.279 58.200 0.156 0.000 0.826 214 S CB 0.577 63.889 63.200 0.188 0.000 0.823 214 S HN 0.875 nan 8.310 nan 0.000 0.612 215 W N 0.103 121.276 121.300 -0.212 0.000 3.066 215 W HA 0.670 5.341 4.660 0.017 0.000 0.330 215 W C -0.676 175.684 176.519 -0.264 0.000 1.253 215 W CA -0.748 56.421 57.345 -0.293 0.000 1.187 215 W CB 0.405 29.566 29.460 -0.498 0.000 1.434 215 W HN 0.478 nan 8.180 nan 0.000 0.572 216 G N 0.426 109.231 108.800 0.007 0.000 2.692 216 G HA2 0.494 4.490 3.960 0.060 0.000 0.291 216 G HA3 0.494 4.490 3.960 0.060 0.000 0.291 216 G C -1.673 173.296 174.900 0.115 0.000 1.423 216 G CA -0.842 44.216 45.100 -0.069 0.000 0.843 216 G HN 0.483 nan 8.290 nan 0.000 0.486 220 c N -0.254 118.355 118.600 0.016 0.000 2.535 220 c HA 0.757 5.363 4.570 0.060 0.000 0.319 220 c C 1.076 175.176 174.090 0.016 0.000 1.171 220 c CA 0.562 56.898 56.329 0.013 0.000 1.394 220 c CB 0.335 42.861 42.510 0.026 0.000 1.990 220 c HN 2.521 nan 8.230 nan 0.000 0.466 221 A N 2.199 125.022 122.820 0.004 0.000 2.826 221 A HA -0.225 4.131 4.320 0.060 0.000 0.274 221 A C 1.258 178.832 177.584 -0.016 0.000 1.443 221 A CA 1.712 53.751 52.037 0.003 0.000 0.833 221 A CB -1.495 17.521 19.000 0.026 0.000 1.023 221 A HN 0.958 nan 8.150 nan 0.000 0.600 222 R N -0.736 119.744 120.500 -0.034 0.000 0.783 222 R HA 0.317 4.693 4.340 0.060 0.000 0.060 222 R C 2.027 178.277 176.300 -0.083 0.000 0.533 222 R CA 0.357 56.431 56.100 -0.044 0.000 2.119 222 R CB -0.738 29.540 30.300 -0.036 0.000 0.516 222 R HN 1.295 nan 8.270 nan 0.000 0.787 223 G N 2.016 110.691 108.800 -0.208 0.000 2.440 223 G HA2 -0.296 3.700 3.960 0.060 0.000 0.352 223 G HA3 -0.296 3.700 3.960 0.060 0.000 0.352 223 G C -0.135 174.509 174.900 -0.427 0.000 0.852 223 G CA 1.237 46.172 45.100 -0.275 0.000 0.730 223 G HN 0.126 nan 8.290 nan 0.000 0.512 224 K N -0.973 119.138 120.400 -0.483 0.000 2.318 224 K HA 0.630 4.986 4.320 0.060 0.000 0.249 224 K C -0.774 175.470 176.600 -0.594 0.000 0.942 224 K CA -0.782 55.248 56.287 -0.429 0.000 0.808 224 K CB 1.728 34.123 32.500 -0.175 0.000 1.189 224 K HN 0.134 nan 8.250 nan 0.000 0.428 225 Y N -1.136 119.133 120.300 -0.052 0.000 2.659 225 Y HA 0.546 5.129 4.550 0.056 0.000 0.333 225 Y C 1.092 176.904 175.900 -0.147 0.000 1.064 225 Y CA -1.135 56.927 58.100 -0.062 0.000 1.141 225 Y CB 1.106 39.542 38.460 -0.040 0.000 1.316 225 Y HN 0.655 nan 8.280 nan 0.000 0.509 226 G N 1.283 110.126 108.800 0.072 0.000 2.390 226 G HA2 0.510 4.506 3.960 0.060 0.000 0.270 226 G HA3 0.510 4.506 3.960 0.060 0.000 0.270 226 G C -0.938 173.758 174.900 -0.340 0.000 1.211 226 G CA -0.371 44.623 45.100 -0.176 0.000 0.842 226 G HN 0.312 nan 8.290 nan 0.000 0.519 227 I N 1.638 121.766 120.570 -0.737 0.000 2.377 227 I HA 0.367 4.572 4.170 0.060 0.000 0.293 227 I C -0.897 174.695 176.117 -0.875 0.000 0.987 227 I CA -1.312 59.483 61.300 -0.841 0.000 1.185 227 I CB 1.015 38.097 38.000 -1.530 0.000 1.341 227 I HN 0.348 nan 8.210 nan 0.000 0.455 228 Y N 2.690 122.564 120.300 -0.710 0.000 2.446 228 Y HA 0.363 4.943 4.550 0.050 0.000 0.345 228 Y C 0.814 176.434 175.900 -0.466 0.000 0.984 228 Y CA -0.853 56.842 58.100 -0.676 0.000 1.058 228 Y CB 1.698 39.399 38.460 -1.266 0.000 1.220 228 Y HN 0.435 nan 8.280 nan 0.000 0.455 229 T N 3.158 117.703 114.554 -0.015 0.000 2.888 229 T HA 0.037 4.423 4.350 0.060 0.000 0.301 229 T C 0.043 174.892 174.700 0.248 0.000 1.001 229 T CA -0.393 61.781 62.100 0.123 0.000 1.147 229 T CB 0.124 69.063 68.868 0.118 0.000 0.931 229 T HN 0.376 nan 8.240 nan 0.000 0.541 230 K N 3.833 124.442 120.400 0.347 0.000 2.262 230 K HA 0.193 4.548 4.320 0.060 0.000 0.288 230 K C 1.041 177.855 176.600 0.356 0.000 1.090 230 K CA -0.364 56.182 56.287 0.432 0.000 0.918 230 K CB 0.187 32.867 32.500 0.301 0.000 1.139 230 K HN 0.378 nan 8.250 nan 0.000 0.462 231 V N 3.121 123.246 119.914 0.351 0.000 2.392 231 V HA -0.288 3.868 4.120 0.060 0.000 0.249 231 V C 2.316 178.550 176.094 0.234 0.000 1.059 231 V CA 2.431 64.927 62.300 0.327 0.000 1.051 231 V CB -0.797 31.192 31.823 0.277 0.000 0.658 231 V HN 0.964 nan 8.190 nan 0.000 0.455 232 T N -0.894 113.731 114.554 0.119 0.000 2.849 232 T HA -0.164 4.222 4.350 0.060 0.000 0.270 232 T C 1.767 176.444 174.700 -0.037 0.000 1.066 232 T CA 1.385 63.505 62.100 0.033 0.000 1.130 232 T CB -0.480 68.363 68.868 -0.042 0.000 0.864 232 T HN 0.504 nan 8.240 nan 0.000 0.481 233 A N 0.100 122.831 122.820 -0.149 0.000 2.168 233 A HA 0.361 4.716 4.320 0.060 0.000 0.215 233 A C 1.196 178.351 177.584 -0.716 0.000 1.152 233 A CA 0.347 52.097 52.037 -0.478 0.000 0.716 233 A CB -0.633 17.939 19.000 -0.713 0.000 0.794 233 A HN 0.577 nan 8.150 nan 0.000 0.465 234 F N -1.629 118.397 119.950 0.127 0.000 2.775 234 F HA 0.333 4.892 4.527 0.053 0.000 0.313 234 F C 1.175 177.145 175.800 0.283 0.000 1.121 234 F CA -0.559 57.573 58.000 0.220 0.000 1.206 234 F CB -0.104 39.000 39.000 0.173 0.000 1.052 234 F HN 0.017 nan 8.300 nan 0.000 0.524 235 L N -0.053 121.341 121.223 0.285 0.000 2.046 235 L HA -0.198 4.178 4.340 0.060 0.000 0.208 235 L C 2.643 179.648 176.870 0.225 0.000 1.077 235 L CA 1.362 56.344 54.840 0.237 0.000 0.747 235 L CB -0.275 41.873 42.059 0.148 0.000 0.896 235 L HN 0.037 nan 8.230 nan 0.000 0.432 236 K N -0.358 120.172 120.400 0.216 0.000 2.057 236 K HA -0.242 4.114 4.320 0.060 0.000 0.206 236 K C 1.913 178.650 176.600 0.229 0.000 1.050 236 K CA 1.375 57.770 56.287 0.180 0.000 0.935 236 K CB -0.556 32.035 32.500 0.151 0.000 0.715 236 K HN 0.294 nan 8.250 nan 0.000 0.439 237 W N 0.757 122.165 121.300 0.179 0.000 2.358 237 W HA -0.118 4.586 4.660 0.073 0.000 0.303 237 W C 1.495 178.091 176.519 0.130 0.000 1.208 237 W CA 1.886 59.346 57.345 0.193 0.000 1.274 237 W CB -0.124 29.562 29.460 0.376 0.000 1.138 237 W HN 0.040 nan 8.180 nan 0.000 0.515 238 I N 0.314 121.139 120.570 0.426 0.000 2.179 238 I HA -0.305 3.901 4.170 0.060 0.000 0.242 238 I C 2.139 178.224 176.117 -0.054 0.000 1.088 238 I CA 2.085 63.498 61.300 0.189 0.000 1.357 238 I CB -0.745 37.434 38.000 0.297 0.000 1.051 238 I HN -0.036 nan 8.210 nan 0.000 0.409 239 D N 0.785 121.187 120.400 0.003 0.000 2.117 239 D HA -0.183 4.493 4.640 0.060 0.000 0.197 239 D C 2.370 178.591 176.300 -0.131 0.000 0.987 239 D CA 1.421 55.389 54.000 -0.054 0.000 0.829 239 D CB 0.080 40.882 40.800 0.004 0.000 0.961 239 D HN 0.111 nan 8.370 nan 0.000 0.460 240 R N -0.226 120.187 120.500 -0.145 0.000 2.081 240 R HA -0.032 4.344 4.340 0.060 0.000 0.235 240 R C 2.443 178.563 176.300 -0.300 0.000 1.131 240 R CA 1.293 57.276 56.100 -0.195 0.000 0.960 240 R CB -0.217 29.972 30.300 -0.185 0.000 0.856 240 R HN 0.122 nan 8.270 nan 0.000 0.436 241 S N 0.546 115.971 115.700 -0.459 0.000 2.402 241 S HA -0.034 4.472 4.470 0.060 0.000 0.229 241 S C 1.177 175.520 174.600 -0.428 0.000 1.021 241 S CA 0.888 58.788 58.200 -0.499 0.000 0.974 241 S CB 0.042 62.796 63.200 -0.744 0.000 0.800 241 S HN 0.174 nan 8.310 nan 0.000 0.484 242 M N 0.000 119.287 119.600 -0.521 0.000 2.572 242 M HA 0.000 4.516 4.480 0.060 0.000 0.227 242 M CA 0.000 54.788 55.300 -0.853 0.000 0.988 242 M CB 0.000 32.173 32.600 -0.712 0.000 1.302 242 M HN 0.000 nan 8.290 nan 0.000 0.411