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 1b8x_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPILGYWKIK GLVQPTRLLL EYLEEKYEEH LYERDEGDKW RNKKFELGLE DATA SEQUENCE FPNLPYYIDG DVKLTQSMAI IRYIADKHNM LGGCPKERAE ISMLEGAVLD DATA SEQUENCE IRYGVSRIAY SKDFETLKVD FLSKLPEMLK MFEDRLCHKT YLNGDHVTHP DATA SEQUENCE DFMLYDALDV VLYMDPMCLD AFPKLVCFKK RIEAIPQIDK YLKSSKYIAW DATA SEQUENCE PLQGWQATFG GGDHPPKSDL VPRGSRRASV GSRMHYPGAF TYSPTPVTSG DATA SEQUENCE IGIGMSAMGS 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.556 174.600 -0.073 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 2 P HA 0.616 nan 4.420 nan 0.000 0.290 2 P C -1.218 175.981 177.300 -0.168 0.000 1.276 2 P CA -0.537 62.382 63.100 -0.303 0.000 0.808 2 P CB 0.755 32.253 31.700 -0.337 0.000 0.966 3 I N 3.716 124.139 120.570 -0.245 0.000 2.437 3 I HA 0.162 4.332 4.170 -0.001 0.000 0.279 3 I C -0.078 176.007 176.117 -0.052 0.000 1.028 3 I CA -0.724 60.497 61.300 -0.132 0.000 1.142 3 I CB 1.340 39.161 38.000 -0.298 0.000 1.266 3 I HN 0.182 nan 8.210 nan 0.000 0.461 4 L N 6.641 127.910 121.223 0.077 0.000 2.361 4 L HA 0.653 4.992 4.340 -0.001 0.000 0.278 4 L C 0.514 177.258 176.870 -0.210 0.000 1.113 4 L CA 0.408 55.285 54.840 0.061 0.000 0.849 4 L CB 0.268 42.401 42.059 0.122 0.000 1.155 4 L HN 0.601 nan 8.230 nan 0.000 0.452 5 G N 3.560 111.971 108.800 -0.649 0.000 2.420 5 G HA2 0.570 4.530 3.960 -0.001 0.000 0.331 5 G HA3 0.570 4.530 3.960 -0.001 0.000 0.331 5 G C -1.825 172.769 174.900 -0.511 0.000 1.168 5 G CA -0.160 44.305 45.100 -1.058 0.000 0.936 5 G HN 0.582 nan 8.290 nan 0.000 0.479 6 Y N -0.467 119.545 120.300 -0.481 0.000 3.045 6 Y HA 0.391 4.941 4.550 -0.001 0.000 0.387 6 Y C -1.475 174.285 175.900 -0.233 0.000 1.306 6 Y CA -1.957 55.916 58.100 -0.378 0.000 1.121 6 Y CB 0.375 38.720 38.460 -0.192 0.000 2.062 6 Y HN 0.657 nan 8.280 nan 0.000 0.416 7 W N 1.722 122.659 121.300 -0.606 0.000 2.213 7 W HA 0.501 5.161 4.660 -0.000 0.000 0.356 7 W C 0.150 176.602 176.519 -0.112 0.000 1.273 7 W CA -0.496 56.695 57.345 -0.258 0.000 1.391 7 W CB 0.472 29.669 29.460 -0.439 0.000 1.187 7 W HN 0.331 nan 8.180 nan 0.000 0.649 8 K N 3.117 123.752 120.400 0.392 0.000 3.006 8 K HA 0.179 4.499 4.320 -0.001 0.000 0.265 8 K C -0.616 176.052 176.600 0.115 0.000 1.279 8 K CA 0.141 56.588 56.287 0.266 0.000 1.229 8 K CB -1.110 31.595 32.500 0.341 0.000 1.555 8 K HN 0.410 nan 8.250 nan 0.000 0.300 9 I N -3.190 117.363 120.570 -0.029 0.000 3.279 9 I HA 0.415 4.585 4.170 -0.001 0.000 0.315 9 I C 0.153 176.260 176.117 -0.017 0.000 1.187 9 I CA -1.158 60.017 61.300 -0.208 0.000 0.953 9 I CB 1.784 39.441 38.000 -0.572 0.000 1.279 9 I HN -0.112 nan 8.210 nan 0.000 0.465 10 K N 1.749 122.092 120.400 -0.094 0.000 2.001 10 K HA 0.163 4.483 4.320 -0.001 0.000 0.208 10 K C 1.353 178.044 176.600 0.151 0.000 1.048 10 K CA 2.160 58.463 56.287 0.028 0.000 0.932 10 K CB -0.838 31.626 32.500 -0.061 0.000 0.715 10 K HN 0.982 nan 8.250 nan 0.000 0.437 11 G N 0.544 109.422 108.800 0.129 0.000 2.660 11 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.338 11 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.338 11 G C 0.482 175.478 174.900 0.160 0.000 1.336 11 G CA 0.733 46.005 45.100 0.287 0.000 0.990 11 G HN 0.175 nan 8.290 nan 0.000 0.537 12 L N -0.383 120.850 121.223 0.016 0.000 2.477 12 L HA 0.260 4.600 4.340 -0.001 0.000 0.220 12 L C 2.855 179.557 176.870 -0.279 0.000 1.106 12 L CA 1.043 55.812 54.840 -0.117 0.000 0.851 12 L CB -0.591 41.413 42.059 -0.092 0.000 0.994 12 L HN 0.371 nan 8.230 nan 0.000 0.462 13 V N -0.443 119.141 119.914 -0.549 0.000 3.649 13 V HA -0.077 4.043 4.120 -0.001 0.000 0.275 13 V C 2.262 178.279 176.094 -0.128 0.000 1.281 13 V CA 0.443 62.509 62.300 -0.390 0.000 1.143 13 V CB 0.428 31.917 31.823 -0.558 0.000 0.892 13 V HN 0.403 nan 8.190 nan 0.000 0.441 14 Q N 1.877 121.665 119.800 -0.020 0.000 1.993 14 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 14 Q C -0.358 175.671 176.000 0.049 0.000 0.984 14 Q CA 2.636 58.488 55.803 0.081 0.000 0.837 14 Q CB -1.285 27.541 28.738 0.148 0.000 0.902 14 Q HN 0.448 nan 8.270 nan 0.000 0.423 15 P HA -0.141 nan 4.420 nan 0.000 0.219 15 P C 1.055 178.328 177.300 -0.045 0.000 1.146 15 P CA 2.107 65.253 63.100 0.076 0.000 0.808 15 P CB -0.400 31.368 31.700 0.112 0.000 0.779 16 T N -2.797 111.694 114.554 -0.105 0.000 3.023 16 T HA -0.033 4.317 4.350 -0.001 0.000 0.266 16 T C 1.872 176.390 174.700 -0.304 0.000 1.093 16 T CA 0.661 62.645 62.100 -0.193 0.000 1.129 16 T CB -0.460 68.282 68.868 -0.211 0.000 0.899 16 T HN 0.025 nan 8.240 nan 0.000 0.491 17 R N -0.334 120.014 120.500 -0.253 0.000 2.115 17 R HA 0.168 4.508 4.340 -0.001 0.000 0.226 17 R C 1.947 177.918 176.300 -0.549 0.000 1.100 17 R CA 0.807 56.719 56.100 -0.313 0.000 0.980 17 R CB -0.281 29.977 30.300 -0.069 0.000 0.875 17 R HN 0.316 nan 8.270 nan 0.000 0.445 18 L N -0.062 120.846 121.223 -0.525 0.000 2.341 18 L HA -0.042 4.298 4.340 -0.001 0.000 0.214 18 L C 1.816 177.903 176.870 -1.305 0.000 1.115 18 L CA 0.914 55.267 54.840 -0.812 0.000 0.820 18 L CB -0.178 41.547 42.059 -0.557 0.000 0.944 18 L HN 0.126 nan 8.230 nan 0.000 0.452 19 L N -1.499 119.134 121.223 -0.983 0.000 2.127 19 L HA -0.012 4.327 4.340 -0.001 0.000 0.203 19 L C 2.166 178.784 176.870 -0.421 0.000 1.080 19 L CA 1.481 55.880 54.840 -0.735 0.000 0.768 19 L CB -0.379 41.523 42.059 -0.262 0.000 0.924 19 L HN 0.110 nan 8.230 nan 0.000 0.444 20 L N -0.376 120.584 121.223 -0.439 0.000 2.012 20 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 20 L C 2.566 179.271 176.870 -0.276 0.000 1.073 20 L CA 1.512 56.125 54.840 -0.379 0.000 0.748 20 L CB -0.475 41.193 42.059 -0.651 0.000 0.891 20 L HN 0.291 nan 8.230 nan 0.000 0.431 21 E N -0.436 119.551 120.200 -0.355 0.000 2.023 21 E HA -0.314 4.036 4.350 -0.001 0.000 0.196 21 E C 2.072 178.539 176.600 -0.222 0.000 1.003 21 E CA 1.753 57.985 56.400 -0.279 0.000 0.809 21 E CB -0.489 28.909 29.700 -0.503 0.000 0.755 21 E HN 0.476 nan 8.360 nan 0.000 0.449 22 Y N 0.171 120.225 120.300 -0.410 0.000 2.384 22 Y HA -0.072 4.477 4.550 -0.001 0.000 0.289 22 Y C 1.032 176.812 175.900 -0.200 0.000 1.152 22 Y CA 1.189 59.126 58.100 -0.273 0.000 1.258 22 Y CB 0.058 38.362 38.460 -0.260 0.000 0.979 22 Y HN 0.048 nan 8.280 nan 0.000 0.549 23 L N 0.913 121.922 121.223 -0.356 0.000 2.791 23 L HA 0.149 4.488 4.340 -0.001 0.000 0.239 23 L C 0.383 177.085 176.870 -0.279 0.000 1.203 23 L CA 0.158 54.737 54.840 -0.436 0.000 1.002 23 L CB -0.503 41.271 42.059 -0.475 0.000 1.295 23 L HN 0.097 nan 8.230 nan 0.000 0.504 24 E N 0.465 120.531 120.200 -0.223 0.000 2.365 24 E HA -0.285 4.064 4.350 -0.001 0.000 0.237 24 E C 0.428 177.003 176.600 -0.043 0.000 1.238 24 E CA 0.565 56.897 56.400 -0.114 0.000 0.718 24 E CB -0.794 28.839 29.700 -0.112 0.000 1.218 24 E HN 0.568 nan 8.360 nan 0.000 0.387 25 E N 0.976 121.162 120.200 -0.023 0.000 2.366 25 E HA 0.178 4.528 4.350 -0.001 0.000 0.266 25 E C -0.269 176.442 176.600 0.185 0.000 1.051 25 E CA -0.363 56.075 56.400 0.063 0.000 0.884 25 E CB 0.749 30.464 29.700 0.026 0.000 1.006 25 E HN 0.018 nan 8.360 nan 0.000 0.417 26 K N 3.298 123.795 120.400 0.161 0.000 2.248 26 K HA 0.268 4.588 4.320 -0.001 0.000 0.281 26 K C -1.563 175.184 176.600 0.246 0.000 1.054 26 K CA -0.338 56.037 56.287 0.146 0.000 0.903 26 K CB 0.421 32.960 32.500 0.065 0.000 1.077 26 K HN 0.438 nan 8.250 nan 0.000 0.474 27 Y N -0.207 120.096 120.300 0.004 0.000 2.662 27 Y HA 0.353 4.903 4.550 -0.001 0.000 0.334 27 Y C -1.988 173.916 175.900 0.008 0.000 1.185 27 Y CA -1.405 56.697 58.100 0.004 0.000 1.074 27 Y CB 0.951 39.431 38.460 0.033 0.000 1.330 27 Y HN 0.523 nan 8.280 nan 0.000 0.458 28 E N 1.345 121.513 120.200 -0.054 0.000 2.255 28 E HA 0.405 4.755 4.350 -0.001 0.000 0.256 28 E C -1.534 175.094 176.600 0.048 0.000 0.887 28 E CA -1.036 55.293 56.400 -0.118 0.000 0.782 28 E CB 2.255 31.928 29.700 -0.046 0.000 1.214 28 E HN 0.643 nan 8.360 nan 0.000 0.417 29 E N 1.928 122.178 120.200 0.082 0.000 2.392 29 E HA 0.152 4.502 4.350 -0.001 0.000 0.259 29 E C -0.416 176.266 176.600 0.136 0.000 1.108 29 E CA -0.369 56.106 56.400 0.126 0.000 0.916 29 E CB 0.795 30.596 29.700 0.168 0.000 0.989 29 E HN 0.542 nan 8.360 nan 0.000 0.432 30 H N 1.350 120.324 119.070 -0.161 0.000 2.486 30 H HA 0.130 4.685 4.556 -0.001 0.000 0.239 30 H C -0.718 174.271 175.328 -0.565 0.000 1.480 30 H CA -0.949 54.916 56.048 -0.306 0.000 1.324 30 H CB 0.270 29.896 29.762 -0.226 0.000 1.486 30 H HN 0.075 nan 8.280 nan 0.000 0.544 31 L N 2.393 123.466 121.223 -0.250 0.000 2.456 31 L HA 0.008 4.347 4.340 -0.001 0.000 0.272 31 L C -0.230 176.456 176.870 -0.307 0.000 1.189 31 L CA 0.410 55.135 54.840 -0.193 0.000 0.846 31 L CB -0.554 41.498 42.059 -0.012 0.000 1.111 31 L HN 0.438 nan 8.230 nan 0.000 0.475 32 Y N 1.458 121.796 120.300 0.064 0.000 2.391 32 Y HA 0.472 5.022 4.550 -0.001 0.000 0.341 32 Y C 0.458 176.630 175.900 0.453 0.000 0.965 32 Y CA -0.715 57.475 58.100 0.150 0.000 1.067 32 Y CB 1.772 40.161 38.460 -0.117 0.000 1.199 32 Y HN 0.521 nan 8.280 nan 0.000 0.450 33 E N 1.913 122.396 120.200 0.471 0.000 2.285 33 E HA 0.403 4.753 4.350 -0.001 0.000 0.254 33 E C 0.617 177.118 176.600 -0.165 0.000 1.011 33 E CA -0.612 55.911 56.400 0.206 0.000 0.873 33 E CB 1.301 31.018 29.700 0.028 0.000 1.229 33 E HN 0.706 nan 8.360 nan 0.000 0.422 34 R N 0.877 120.758 120.500 -1.032 0.000 2.122 34 R HA -0.207 4.133 4.340 -0.001 0.000 0.236 34 R C 1.495 177.594 176.300 -0.335 0.000 1.129 34 R CA 2.186 57.721 56.100 -0.942 0.000 0.925 34 R CB -0.767 28.891 30.300 -1.070 0.000 0.850 34 R HN 0.603 nan 8.270 nan 0.000 0.431 35 D N 1.921 122.168 120.400 -0.256 0.000 2.321 35 D HA -0.214 4.426 4.640 -0.001 0.000 0.194 35 D C 0.833 177.134 176.300 0.002 0.000 1.013 35 D CA 1.479 55.418 54.000 -0.101 0.000 0.863 35 D CB -0.625 40.134 40.800 -0.069 0.000 1.011 35 D HN 0.495 nan 8.370 nan 0.000 0.457 36 E N 1.753 122.001 120.200 0.080 0.000 2.614 36 E HA 0.165 4.515 4.350 -0.001 0.000 0.321 36 E C 1.099 177.856 176.600 0.262 0.000 1.354 36 E CA 0.051 56.552 56.400 0.168 0.000 1.469 36 E CB -0.324 29.508 29.700 0.219 0.000 1.197 36 E HN 0.358 nan 8.360 nan 0.000 0.497 37 G N 2.311 111.242 108.800 0.218 0.000 2.551 37 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 37 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 37 G C 0.936 175.977 174.900 0.236 0.000 1.137 37 G CA 0.479 45.774 45.100 0.325 0.000 0.798 37 G HN 0.426 nan 8.290 nan 0.000 0.536 38 D N 0.427 120.912 120.400 0.142 0.000 2.289 38 D HA 0.006 4.646 4.640 -0.001 0.000 0.207 38 D C 1.925 178.270 176.300 0.075 0.000 0.966 38 D CA 0.411 54.461 54.000 0.084 0.000 0.868 38 D CB -0.107 40.727 40.800 0.057 0.000 0.943 38 D HN 0.275 nan 8.370 nan 0.000 0.514 39 K N -0.029 120.447 120.400 0.126 0.000 1.973 39 K HA -0.127 4.193 4.320 -0.001 0.000 0.212 39 K C 0.474 177.139 176.600 0.108 0.000 1.047 39 K CA 0.673 57.051 56.287 0.152 0.000 0.937 39 K CB -0.162 32.497 32.500 0.265 0.000 0.721 39 K HN 0.324 nan 8.250 nan 0.000 0.440 40 W N 1.807 122.987 121.300 -0.199 0.000 2.585 40 W HA 0.043 4.703 4.660 -0.000 0.000 0.337 40 W C -0.326 176.099 176.519 -0.157 0.000 1.226 40 W CA -0.056 57.039 57.345 -0.418 0.000 1.463 40 W CB 0.503 29.306 29.460 -1.095 0.000 1.458 40 W HN 0.283 nan 8.180 nan 0.000 0.458 41 R N 3.099 123.254 120.500 -0.575 0.000 1.495 41 R HA -0.155 4.185 4.340 -0.001 0.000 0.030 41 R C 0.963 177.139 176.300 -0.206 0.000 0.818 41 R CA 0.286 56.122 56.100 -0.440 0.000 3.515 41 R CB -1.258 28.935 30.300 -0.178 0.000 0.715 41 R HN 0.432 nan 8.270 nan 0.000 0.581 42 N N 1.255 119.880 118.700 -0.124 0.000 2.270 42 N HA 0.106 4.846 4.740 -0.001 0.000 0.198 42 N C 1.004 176.487 175.510 -0.046 0.000 1.117 42 N CA 0.638 53.657 53.050 -0.051 0.000 0.845 42 N CB 0.625 39.105 38.487 -0.011 0.000 0.980 42 N HN 0.226 nan 8.380 nan 0.000 0.486 43 K N 0.147 120.479 120.400 -0.113 0.000 2.493 43 K HA 0.066 4.386 4.320 -0.001 0.000 0.201 43 K C 1.478 177.945 176.600 -0.222 0.000 1.355 43 K CA -0.110 56.137 56.287 -0.066 0.000 0.953 43 K CB 0.421 32.974 32.500 0.089 0.000 1.316 43 K HN -0.116 nan 8.250 nan 0.000 0.522 44 K N 0.333 120.361 120.400 -0.621 0.000 2.081 44 K HA -0.216 4.103 4.320 -0.001 0.000 0.222 44 K C 1.580 177.736 176.600 -0.740 0.000 1.055 44 K CA 2.451 58.031 56.287 -1.178 0.000 0.954 44 K CB -0.288 31.161 32.500 -1.752 0.000 0.732 44 K HN 0.062 nan 8.250 nan 0.000 0.458 45 F N 0.754 120.520 119.950 -0.307 0.000 2.664 45 F HA 0.046 4.573 4.527 -0.000 0.000 0.296 45 F C 1.318 177.044 175.800 -0.124 0.000 1.125 45 F CA 0.223 58.115 58.000 -0.179 0.000 1.444 45 F CB 0.259 39.165 39.000 -0.157 0.000 1.114 45 F HN -0.001 nan 8.300 nan 0.000 0.576 46 E N 0.827 121.037 120.200 0.017 0.000 2.301 46 E HA 0.105 4.455 4.350 -0.001 0.000 0.195 46 E C 1.110 177.697 176.600 -0.022 0.000 1.171 46 E CA 0.358 56.763 56.400 0.007 0.000 1.142 46 E CB -0.406 29.299 29.700 0.009 0.000 1.218 46 E HN 0.460 nan 8.360 nan 0.000 0.448 47 L N -0.790 120.398 121.223 -0.059 0.000 2.858 47 L HA 0.250 4.589 4.340 -0.001 0.000 0.251 47 L C 1.210 178.040 176.870 -0.066 0.000 1.149 47 L CA 0.097 54.883 54.840 -0.089 0.000 0.955 47 L CB 0.447 42.392 42.059 -0.190 0.000 1.289 47 L HN 0.259 nan 8.230 nan 0.000 0.542 48 G N 1.202 109.981 108.800 -0.036 0.000 2.225 48 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.267 48 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.267 48 G C -0.119 174.765 174.900 -0.028 0.000 1.024 48 G CA -0.058 45.028 45.100 -0.022 0.000 0.784 48 G HN 0.104 nan 8.290 nan 0.000 0.507 49 L N 0.768 121.964 121.223 -0.045 0.000 2.313 49 L HA 0.354 4.693 4.340 -0.001 0.000 0.282 49 L C 1.687 178.543 176.870 -0.022 0.000 1.092 49 L CA 0.013 54.835 54.840 -0.031 0.000 0.831 49 L CB 0.838 42.861 42.059 -0.060 0.000 1.159 49 L HN 0.325 nan 8.230 nan 0.000 0.442 50 E N 3.360 123.562 120.200 0.004 0.000 2.023 50 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 50 E C -0.126 176.335 176.600 -0.233 0.000 1.003 50 E CA 1.714 58.069 56.400 -0.076 0.000 0.809 50 E CB 0.012 29.746 29.700 0.057 0.000 0.755 50 E HN 0.403 nan 8.360 nan 0.000 0.449 51 F N 0.982 120.956 119.950 0.040 0.000 2.449 51 F HA 0.291 4.818 4.527 -0.000 0.000 0.329 51 F C -2.238 173.593 175.800 0.051 0.000 1.245 51 F CA -2.521 55.511 58.000 0.053 0.000 1.193 51 F CB 0.959 39.992 39.000 0.055 0.000 1.425 51 F HN -0.206 nan 8.300 nan 0.000 0.544 52 P HA -0.109 nan 4.420 nan 0.000 0.266 52 P C -0.043 177.378 177.300 0.203 0.000 1.162 52 P CA 0.825 63.932 63.100 0.011 0.000 0.758 52 P CB 0.459 31.921 31.700 -0.398 0.000 0.774 53 N N 0.507 119.433 118.700 0.378 0.000 3.544 53 N HA 0.170 4.910 4.740 -0.001 0.000 0.268 53 N C -2.032 173.557 175.510 0.131 0.000 1.291 53 N CA -0.573 52.676 53.050 0.333 0.000 0.751 53 N CB 0.057 38.676 38.487 0.222 0.000 1.622 53 N HN 0.133 nan 8.380 nan 0.000 0.361 54 L N 1.705 122.923 121.223 -0.009 0.000 2.436 54 L HA 0.530 4.870 4.340 -0.001 0.000 0.268 54 L C -2.378 174.551 176.870 0.098 0.000 0.974 54 L CA -1.462 53.325 54.840 -0.089 0.000 0.826 54 L CB 2.450 44.240 42.059 -0.448 0.000 1.291 54 L HN 0.425 nan 8.230 nan 0.000 0.406 55 P HA 0.195 nan 4.420 nan 0.000 0.275 55 P C -1.552 175.767 177.300 0.031 0.000 1.228 55 P CA -0.061 62.972 63.100 -0.111 0.000 0.786 55 P CB 0.807 32.287 31.700 -0.366 0.000 0.927 56 Y N 1.044 121.363 120.300 0.032 0.000 2.675 56 Y HA 0.795 5.344 4.550 -0.000 0.000 0.328 56 Y C -1.325 174.689 175.900 0.190 0.000 1.092 56 Y CA -1.784 56.376 58.100 0.099 0.000 1.190 56 Y CB 1.106 39.632 38.460 0.110 0.000 1.350 56 Y HN 0.440 nan 8.280 nan 0.000 0.525 57 Y N 0.487 121.013 120.300 0.376 0.000 2.409 57 Y HA 0.599 5.148 4.550 -0.001 0.000 0.321 57 Y C -2.275 173.745 175.900 0.200 0.000 1.209 57 Y CA -1.478 56.761 58.100 0.231 0.000 1.086 57 Y CB 1.370 39.915 38.460 0.142 0.000 1.320 57 Y HN 0.707 nan 8.280 nan 0.000 0.440 58 I N 6.132 126.556 120.570 -0.243 0.000 2.468 58 I HA 0.254 4.423 4.170 -0.001 0.000 0.284 58 I C -0.329 175.568 176.117 -0.366 0.000 1.038 58 I CA -0.419 60.761 61.300 -0.200 0.000 1.083 58 I CB 1.775 39.718 38.000 -0.094 0.000 1.223 58 I HN 0.667 nan 8.210 nan 0.000 0.443 59 D N 4.179 124.452 120.400 -0.213 0.000 2.340 59 D HA 0.206 4.846 4.640 -0.001 0.000 0.217 59 D C 1.180 177.464 176.300 -0.028 0.000 1.081 59 D CA 0.953 54.887 54.000 -0.109 0.000 0.842 59 D CB 0.961 41.848 40.800 0.146 0.000 0.934 59 D HN 0.923 nan 8.370 nan 0.000 0.511 60 G N 1.738 110.517 108.800 -0.034 0.000 3.700 60 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.211 60 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.211 60 G C 0.704 175.604 174.900 -0.001 0.000 1.777 60 G CA 0.266 45.358 45.100 -0.014 0.000 1.460 60 G HN 0.374 nan 8.290 nan 0.000 0.615 61 D N 0.737 121.145 120.400 0.014 0.000 2.355 61 D HA 0.354 4.993 4.640 -0.001 0.000 0.218 61 D C 0.811 177.116 176.300 0.008 0.000 1.004 61 D CA 0.764 54.771 54.000 0.011 0.000 0.880 61 D CB 0.539 41.349 40.800 0.015 0.000 0.911 61 D HN 0.573 nan 8.370 nan 0.000 0.528 62 V N 1.439 121.365 119.914 0.021 0.000 2.284 62 V HA 0.193 4.313 4.120 -0.001 0.000 0.274 62 V C -0.238 175.880 176.094 0.041 0.000 1.023 62 V CA -0.982 61.328 62.300 0.016 0.000 0.808 62 V CB 1.015 32.859 31.823 0.034 0.000 1.035 62 V HN 0.040 nan 8.190 nan 0.000 0.445 63 K N 5.659 126.075 120.400 0.027 0.000 2.231 63 K HA 0.487 4.807 4.320 -0.001 0.000 0.255 63 K C -0.532 176.113 176.600 0.075 0.000 1.108 63 K CA -0.213 56.097 56.287 0.038 0.000 0.997 63 K CB 1.600 34.105 32.500 0.008 0.000 1.549 63 K HN 0.677 nan 8.250 nan 0.000 0.419 64 L N -0.418 120.887 121.223 0.138 0.000 2.286 64 L HA 0.670 5.010 4.340 -0.001 0.000 0.265 64 L C 0.226 177.219 176.870 0.205 0.000 1.012 64 L CA -0.199 54.729 54.840 0.146 0.000 0.818 64 L CB 2.036 44.149 42.059 0.091 0.000 1.337 64 L HN 0.502 nan 8.230 nan 0.000 0.438 65 T N -2.937 111.718 114.554 0.167 0.000 2.589 65 T HA 0.464 4.814 4.350 -0.001 0.000 0.261 65 T C -0.881 173.877 174.700 0.097 0.000 0.936 65 T CA -0.484 61.719 62.100 0.172 0.000 1.202 65 T CB 0.186 69.177 68.868 0.205 0.000 1.576 65 T HN 0.757 nan 8.240 nan 0.000 0.464 66 Q N 0.636 120.487 119.800 0.085 0.000 2.541 66 Q HA -0.131 4.209 4.340 -0.001 0.000 0.257 66 Q C 1.317 177.326 176.000 0.016 0.000 1.359 66 Q CA 0.617 56.442 55.803 0.036 0.000 0.725 66 Q CB -1.565 27.166 28.738 -0.011 0.000 0.833 66 Q HN 0.994 nan 8.270 nan 0.000 0.310 67 S N 1.854 117.561 115.700 0.011 0.000 2.502 67 S HA -0.320 4.150 4.470 -0.001 0.000 0.288 67 S C 1.435 176.017 174.600 -0.031 0.000 1.186 67 S CA 2.357 60.543 58.200 -0.024 0.000 1.182 67 S CB -0.169 63.047 63.200 0.027 0.000 1.135 67 S HN 0.716 nan 8.310 nan 0.000 0.442 68 M N -0.052 119.548 119.600 0.000 0.000 2.371 68 M HA 0.381 4.860 4.480 -0.001 0.000 0.246 68 M C 1.794 178.085 176.300 -0.014 0.000 1.103 68 M CA 0.334 55.632 55.300 -0.003 0.000 1.010 68 M CB 0.141 32.753 32.600 0.020 0.000 1.457 68 M HN 0.370 nan 8.290 nan 0.000 0.486 69 A N 0.067 122.878 122.820 -0.016 0.000 2.014 69 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 69 A C 1.861 179.438 177.584 -0.011 0.000 1.163 69 A CA 1.162 53.189 52.037 -0.017 0.000 0.652 69 A CB -0.535 18.453 19.000 -0.020 0.000 0.808 69 A HN 0.477 nan 8.150 nan 0.000 0.449 70 I N -0.765 119.780 120.570 -0.042 0.000 2.193 70 I HA -0.151 4.019 4.170 -0.001 0.000 0.240 70 I C 2.276 178.283 176.117 -0.183 0.000 1.084 70 I CA 1.106 62.339 61.300 -0.112 0.000 1.365 70 I CB -0.151 37.735 38.000 -0.190 0.000 1.064 70 I HN 0.354 nan 8.210 nan 0.000 0.410 71 I N 0.637 121.111 120.570 -0.161 0.000 2.335 71 I HA -0.339 3.831 4.170 -0.001 0.000 0.251 71 I C 2.627 178.619 176.117 -0.209 0.000 1.129 71 I CA 1.544 62.749 61.300 -0.159 0.000 1.402 71 I CB -0.121 37.849 38.000 -0.050 0.000 1.069 71 I HN 0.180 nan 8.210 nan 0.000 0.424 72 R N -0.815 119.570 120.500 -0.192 0.000 2.075 72 R HA -0.174 4.165 4.340 -0.001 0.000 0.226 72 R C 2.333 178.559 176.300 -0.123 0.000 1.114 72 R CA 1.446 57.382 56.100 -0.272 0.000 0.972 72 R CB -0.764 29.442 30.300 -0.157 0.000 0.869 72 R HN 0.376 nan 8.270 nan 0.000 0.437 73 Y N 1.936 122.128 120.300 -0.181 0.000 2.081 73 Y HA -0.221 4.329 4.550 -0.000 0.000 0.280 73 Y C 1.984 177.806 175.900 -0.131 0.000 1.163 73 Y CA 1.154 59.170 58.100 -0.139 0.000 1.135 73 Y CB -0.624 37.753 38.460 -0.138 0.000 0.970 73 Y HN -0.094 nan 8.280 nan 0.000 0.498 74 I N 0.473 120.784 120.570 -0.431 0.000 2.335 74 I HA -0.271 3.899 4.170 -0.001 0.000 0.251 74 I C 2.430 178.478 176.117 -0.115 0.000 1.129 74 I CA 1.595 62.645 61.300 -0.417 0.000 1.402 74 I CB -0.499 37.283 38.000 -0.363 0.000 1.069 74 I HN 0.358 nan 8.210 nan 0.000 0.424 75 A N -1.004 121.735 122.820 -0.134 0.000 2.206 75 A HA -0.136 4.184 4.320 -0.001 0.000 0.211 75 A C 1.819 179.381 177.584 -0.036 0.000 1.158 75 A CA 1.286 53.279 52.037 -0.072 0.000 0.761 75 A CB -0.366 18.477 19.000 -0.261 0.000 0.801 75 A HN 0.360 nan 8.150 nan 0.000 0.473 76 D N 0.223 120.589 120.400 -0.057 0.000 2.202 76 D HA -0.037 4.603 4.640 -0.001 0.000 0.214 76 D C 1.821 178.091 176.300 -0.050 0.000 0.967 76 D CA 1.010 54.999 54.000 -0.019 0.000 0.871 76 D CB -0.087 40.742 40.800 0.049 0.000 1.020 76 D HN 0.383 nan 8.370 nan 0.000 0.474 77 K N -0.313 119.997 120.400 -0.151 0.000 2.228 77 K HA -0.173 4.147 4.320 -0.001 0.000 0.205 77 K C 0.933 177.278 176.600 -0.425 0.000 1.045 77 K CA 1.079 57.173 56.287 -0.321 0.000 0.931 77 K CB -0.311 31.861 32.500 -0.548 0.000 0.727 77 K HN 0.488 nan 8.250 nan 0.000 0.458 78 H N -0.352 118.681 119.070 -0.062 0.000 2.528 78 H HA 0.170 4.726 4.556 -0.000 0.000 0.282 78 H C -0.251 175.061 175.328 -0.025 0.000 1.097 78 H CA -0.365 55.662 56.048 -0.036 0.000 1.121 78 H CB 0.418 30.165 29.762 -0.025 0.000 1.590 78 H HN 0.132 nan 8.280 nan 0.000 0.553 79 N N 0.842 119.570 118.700 0.048 0.000 2.780 79 N HA -0.153 4.586 4.740 -0.001 0.000 0.248 79 N C 0.822 176.343 175.510 0.018 0.000 1.102 79 N CA 0.647 53.710 53.050 0.021 0.000 0.697 79 N CB -1.247 37.245 38.487 0.009 0.000 1.028 79 N HN 0.457 nan 8.380 nan 0.000 0.554 80 M N -1.997 117.626 119.600 0.039 0.000 2.461 80 M HA 0.136 4.616 4.480 -0.001 0.000 0.255 80 M C 1.380 177.720 176.300 0.068 0.000 1.137 80 M CA 0.019 55.347 55.300 0.046 0.000 1.086 80 M CB 0.096 32.747 32.600 0.085 0.000 1.356 80 M HN 0.050 nan 8.290 nan 0.000 0.487 81 L N 0.989 122.230 121.223 0.029 0.000 1.976 81 L HA 0.060 4.399 4.340 -0.001 0.000 0.209 81 L C 1.151 178.068 176.870 0.078 0.000 1.071 81 L CA 1.661 56.528 54.840 0.045 0.000 0.746 81 L CB -0.718 41.340 42.059 -0.001 0.000 0.890 81 L HN 0.389 nan 8.230 nan 0.000 0.432 82 G N -3.994 104.834 108.800 0.046 0.000 2.411 82 G HA2 0.420 4.379 3.960 -0.001 0.000 0.295 82 G HA3 0.420 4.379 3.960 -0.001 0.000 0.295 82 G C 0.133 175.048 174.900 0.026 0.000 1.542 82 G CA -0.235 44.893 45.100 0.046 0.000 0.814 82 G HN 0.175 nan 8.290 nan 0.000 0.557 83 G N -1.413 107.402 108.800 0.024 0.000 2.656 83 G HA2 0.397 4.357 3.960 -0.001 0.000 0.211 83 G HA3 0.397 4.357 3.960 -0.001 0.000 0.211 83 G C 0.702 175.613 174.900 0.018 0.000 1.137 83 G CA 1.302 46.411 45.100 0.016 0.000 0.802 83 G HN 1.595 nan 8.290 nan 0.000 0.527 84 C N -2.298 117.016 119.300 0.023 0.000 2.898 84 C HA 0.608 5.067 4.460 -0.001 0.000 0.304 84 C C -2.009 172.994 174.990 0.022 0.000 1.237 84 C CA -1.977 57.054 59.018 0.020 0.000 1.529 84 C CB 1.925 29.677 27.740 0.020 0.000 2.021 84 C HN 0.027 nan 8.230 nan 0.000 0.474 85 P HA -0.097 nan 4.420 nan 0.000 0.223 85 P C 1.109 178.420 177.300 0.018 0.000 1.144 85 P CA 1.442 64.552 63.100 0.018 0.000 0.783 85 P CB 0.129 31.837 31.700 0.013 0.000 0.771 86 K N 0.171 120.582 120.400 0.019 0.000 1.984 86 K HA -0.157 4.163 4.320 -0.001 0.000 0.209 86 K C 2.140 178.754 176.600 0.023 0.000 1.046 86 K CA 1.550 57.847 56.287 0.018 0.000 0.934 86 K CB -0.636 31.874 32.500 0.017 0.000 0.717 86 K HN 0.257 nan 8.250 nan 0.000 0.438 87 E N 0.530 120.749 120.200 0.032 0.000 2.371 87 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 87 E C 1.949 178.579 176.600 0.050 0.000 1.012 87 E CA 0.430 56.856 56.400 0.043 0.000 0.860 87 E CB 0.141 29.876 29.700 0.058 0.000 0.811 87 E HN 0.117 nan 8.360 nan 0.000 0.502 88 R N -0.133 120.393 120.500 0.044 0.000 2.189 88 R HA 0.024 4.363 4.340 -0.001 0.000 0.218 88 R C 2.036 178.363 176.300 0.046 0.000 1.074 88 R CA 0.950 57.080 56.100 0.051 0.000 0.991 88 R CB -0.028 30.296 30.300 0.040 0.000 0.883 88 R HN 0.241 nan 8.270 nan 0.000 0.457 89 A N 0.517 123.356 122.820 0.032 0.000 1.970 89 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 89 A C 1.714 179.309 177.584 0.017 0.000 1.170 89 A CA 0.773 52.823 52.037 0.021 0.000 0.645 89 A CB -0.055 18.953 19.000 0.012 0.000 0.816 89 A HN 0.214 nan 8.150 nan 0.000 0.447 90 E N 0.361 120.574 120.200 0.021 0.000 2.028 90 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 90 E C 2.055 178.663 176.600 0.014 0.000 0.988 90 E CA 1.209 57.616 56.400 0.012 0.000 0.799 90 E CB -0.355 29.356 29.700 0.018 0.000 0.755 90 E HN 0.602 nan 8.360 nan 0.000 0.447 91 I N 1.134 121.726 120.570 0.037 0.000 2.208 91 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 91 I C 2.258 178.382 176.117 0.012 0.000 1.097 91 I CA 1.109 62.428 61.300 0.031 0.000 1.363 91 I CB -1.256 36.814 38.000 0.116 0.000 1.051 91 I HN -0.067 nan 8.210 nan 0.000 0.413 92 S N 0.343 116.069 115.700 0.044 0.000 2.428 92 S HA -0.050 4.420 4.470 -0.001 0.000 0.230 92 S C 1.933 176.537 174.600 0.006 0.000 1.014 92 S CA 0.907 59.130 58.200 0.039 0.000 0.957 92 S CB -0.185 63.042 63.200 0.045 0.000 0.784 92 S HN 0.451 nan 8.310 nan 0.000 0.499 93 M N 0.654 120.252 119.600 -0.004 0.000 2.388 93 M HA 0.103 4.583 4.480 -0.001 0.000 0.265 93 M C 1.367 177.654 176.300 -0.022 0.000 1.088 93 M CA 1.093 56.380 55.300 -0.022 0.000 1.134 93 M CB -0.058 32.521 32.600 -0.034 0.000 1.384 93 M HN 0.255 nan 8.290 nan 0.000 0.447 94 L N -0.189 121.033 121.223 -0.002 0.000 2.095 94 L HA -0.126 4.214 4.340 -0.001 0.000 0.204 94 L C 2.390 179.297 176.870 0.062 0.000 1.080 94 L CA 1.344 56.227 54.840 0.071 0.000 0.759 94 L CB -0.942 41.139 42.059 0.037 0.000 0.914 94 L HN 0.408 nan 8.230 nan 0.000 0.439 95 E N 1.045 121.219 120.200 -0.044 0.000 2.021 95 E HA -0.230 4.120 4.350 -0.001 0.000 0.200 95 E C 2.168 178.745 176.600 -0.038 0.000 1.015 95 E CA 1.723 58.072 56.400 -0.085 0.000 0.824 95 E CB -0.391 29.268 29.700 -0.068 0.000 0.762 95 E HN 0.350 nan 8.360 nan 0.000 0.454 96 G N 0.256 109.043 108.800 -0.021 0.000 2.450 96 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.220 96 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.220 96 G C 1.654 176.552 174.900 -0.003 0.000 1.130 96 G CA 0.926 46.010 45.100 -0.026 0.000 0.760 96 G HN 0.467 nan 8.290 nan 0.000 0.557 97 A N -0.259 122.582 122.820 0.036 0.000 2.066 97 A HA 0.267 4.586 4.320 -0.001 0.000 0.218 97 A C 2.467 180.233 177.584 0.303 0.000 1.157 97 A CA 1.362 53.429 52.037 0.050 0.000 0.670 97 A CB -0.183 18.718 19.000 -0.165 0.000 0.804 97 A HN 0.243 nan 8.150 nan 0.000 0.453 98 V N -0.048 120.029 119.914 0.272 0.000 2.446 98 V HA -0.103 4.017 4.120 -0.001 0.000 0.244 98 V C 2.316 178.394 176.094 -0.027 0.000 1.039 98 V CA 1.158 63.502 62.300 0.073 0.000 1.045 98 V CB -0.375 31.366 31.823 -0.136 0.000 0.681 98 V HN 0.548 nan 8.190 nan 0.000 0.459 99 L N -0.078 121.078 121.223 -0.111 0.000 2.353 99 L HA -0.159 4.180 4.340 -0.001 0.000 0.220 99 L C 2.082 178.870 176.870 -0.137 0.000 1.133 99 L CA 1.346 56.004 54.840 -0.303 0.000 0.798 99 L CB -0.831 40.948 42.059 -0.467 0.000 0.922 99 L HN 0.421 nan 8.230 nan 0.000 0.445 100 D N 0.239 120.645 120.400 0.010 0.000 2.183 100 D HA -0.077 4.563 4.640 -0.001 0.000 0.203 100 D C 2.205 178.606 176.300 0.167 0.000 0.969 100 D CA 1.110 55.165 54.000 0.091 0.000 0.842 100 D CB 0.336 41.169 40.800 0.055 0.000 0.957 100 D HN 0.375 nan 8.370 nan 0.000 0.484 101 I N -0.144 120.521 120.570 0.158 0.000 2.628 101 I HA -0.057 4.112 4.170 -0.001 0.000 0.255 101 I C 2.322 178.598 176.117 0.265 0.000 1.119 101 I CA 0.021 61.477 61.300 0.260 0.000 1.448 101 I CB 0.053 38.155 38.000 0.171 0.000 1.133 101 I HN -0.213 nan 8.210 nan 0.000 0.438 102 R N 0.756 121.335 120.500 0.131 0.000 2.096 102 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 102 R C 2.014 178.476 176.300 0.270 0.000 1.127 102 R CA 1.827 57.999 56.100 0.120 0.000 0.968 102 R CB -0.631 29.662 30.300 -0.011 0.000 0.861 102 R HN 0.294 nan 8.270 nan 0.000 0.440 103 Y N -0.880 119.481 120.300 0.101 0.000 2.448 103 Y HA 0.238 4.787 4.550 -0.001 0.000 0.289 103 Y C 2.178 178.141 175.900 0.106 0.000 1.114 103 Y CA 0.429 58.584 58.100 0.093 0.000 1.235 103 Y CB -0.952 37.558 38.460 0.084 0.000 1.045 103 Y HN 0.159 nan 8.280 nan 0.000 0.554 104 G N 0.414 109.422 108.800 0.347 0.000 2.491 104 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.218 104 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.218 104 G C 1.965 176.870 174.900 0.009 0.000 1.180 104 G CA 2.113 47.445 45.100 0.387 0.000 0.774 104 G HN 0.358 nan 8.290 nan 0.000 0.562 105 V N 1.053 120.811 119.914 -0.260 0.000 2.307 105 V HA -0.040 4.079 4.120 -0.001 0.000 0.245 105 V C 2.155 178.180 176.094 -0.116 0.000 1.045 105 V CA 2.318 64.344 62.300 -0.457 0.000 1.024 105 V CB -0.875 30.684 31.823 -0.440 0.000 0.651 105 V HN 0.501 nan 8.190 nan 0.000 0.449 106 S N 0.541 116.269 115.700 0.047 0.000 4.085 106 S HA 0.397 4.866 4.470 -0.001 0.000 0.189 106 S C 0.759 175.446 174.600 0.143 0.000 1.392 106 S CA -0.026 58.267 58.200 0.154 0.000 0.972 106 S CB -0.348 62.978 63.200 0.211 0.000 1.482 106 S HN 0.772 nan 8.310 nan 0.000 0.446 107 R N -0.779 119.802 120.500 0.136 0.000 2.517 107 R HA 0.232 4.571 4.340 -0.001 0.000 0.076 107 R C 0.602 176.978 176.300 0.127 0.000 0.836 107 R CA 0.009 56.173 56.100 0.106 0.000 2.702 107 R CB -0.341 29.998 30.300 0.065 0.000 1.407 107 R HN 0.453 nan 8.270 nan 0.000 0.512 108 I N 1.193 121.818 120.570 0.091 0.000 3.645 108 I HA 0.144 4.313 4.170 -0.001 0.000 0.300 108 I C 2.139 178.361 176.117 0.174 0.000 1.260 108 I CA 0.672 62.042 61.300 0.117 0.000 1.365 108 I CB 0.511 38.539 38.000 0.047 0.000 1.077 108 I HN 0.170 nan 8.210 nan 0.000 0.439 109 A N -0.032 122.800 122.820 0.020 0.000 1.969 109 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 109 A C 1.657 179.052 177.584 -0.315 0.000 1.169 109 A CA 1.599 53.495 52.037 -0.234 0.000 0.635 109 A CB -0.690 18.090 19.000 -0.367 0.000 0.810 109 A HN 0.490 nan 8.150 nan 0.000 0.445 110 Y N -0.599 119.680 120.300 -0.035 0.000 2.458 110 Y HA 0.328 4.878 4.550 -0.000 0.000 0.256 110 Y C 1.521 177.425 175.900 0.007 0.000 1.159 110 Y CA -0.091 57.987 58.100 -0.037 0.000 1.261 110 Y CB -0.292 38.140 38.460 -0.046 0.000 1.119 110 Y HN 0.154 nan 8.280 nan 0.000 0.524 111 S N 0.437 116.251 115.700 0.189 0.000 2.596 111 S HA 0.063 4.532 4.470 -0.001 0.000 0.260 111 S C 1.224 175.909 174.600 0.142 0.000 1.336 111 S CA -0.410 57.882 58.200 0.152 0.000 0.993 111 S CB 0.858 64.146 63.200 0.146 0.000 0.923 111 S HN 0.354 nan 8.310 nan 0.000 0.567 112 K N 1.359 121.825 120.400 0.111 0.000 1.975 112 K HA 0.008 4.328 4.320 -0.001 0.000 0.210 112 K C 0.248 176.921 176.600 0.122 0.000 1.041 112 K CA 1.512 57.858 56.287 0.099 0.000 0.942 112 K CB -0.443 32.099 32.500 0.070 0.000 0.729 112 K HN 0.538 nan 8.250 nan 0.000 0.439 113 D N 1.093 121.553 120.400 0.099 0.000 2.801 113 D HA 0.031 4.670 4.640 -0.001 0.000 0.232 113 D C 0.290 176.643 176.300 0.088 0.000 1.128 113 D CA -0.208 53.840 54.000 0.080 0.000 1.003 113 D CB -0.361 40.463 40.800 0.039 0.000 1.110 113 D HN 0.169 nan 8.370 nan 0.000 0.477 114 F N 1.605 121.563 119.950 0.014 0.000 2.146 114 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 114 F C 1.676 177.472 175.800 -0.007 0.000 1.096 114 F CA 1.168 59.163 58.000 -0.007 0.000 1.275 114 F CB 0.071 39.066 39.000 -0.008 0.000 1.008 114 F HN -0.098 nan 8.300 nan 0.000 0.480 115 E N 0.260 120.324 120.200 -0.228 0.000 2.187 115 E HA -0.179 4.171 4.350 -0.001 0.000 0.199 115 E C 2.009 178.436 176.600 -0.288 0.000 1.004 115 E CA 2.131 58.347 56.400 -0.308 0.000 0.813 115 E CB -1.008 28.684 29.700 -0.012 0.000 0.736 115 E HN 0.462 nan 8.360 nan 0.000 0.468 116 T N 0.253 114.695 114.554 -0.186 0.000 2.983 116 T HA 0.137 4.487 4.350 -0.001 0.000 0.250 116 T C 1.654 176.271 174.700 -0.137 0.000 1.037 116 T CA 0.312 62.338 62.100 -0.123 0.000 1.142 116 T CB -0.060 68.776 68.868 -0.053 0.000 0.876 116 T HN 0.056 nan 8.240 nan 0.000 0.455 117 L N 1.294 122.433 121.223 -0.140 0.000 2.549 117 L HA 0.095 4.435 4.340 -0.001 0.000 0.229 117 L C 2.454 179.237 176.870 -0.146 0.000 1.158 117 L CA 0.854 55.641 54.840 -0.088 0.000 0.842 117 L CB -0.544 41.500 42.059 -0.025 0.000 0.952 117 L HN 0.192 nan 8.230 nan 0.000 0.452 118 K N 1.054 121.234 120.400 -0.367 0.000 2.062 118 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 118 K C 2.163 178.686 176.600 -0.130 0.000 1.051 118 K CA 1.616 57.642 56.287 -0.434 0.000 0.941 118 K CB 0.004 31.975 32.500 -0.882 0.000 0.719 118 K HN 0.270 nan 8.250 nan 0.000 0.440 119 V N -0.166 119.675 119.914 -0.122 0.000 2.490 119 V HA -0.171 3.949 4.120 -0.001 0.000 0.250 119 V C 1.152 177.238 176.094 -0.013 0.000 1.061 119 V CA 2.094 64.364 62.300 -0.051 0.000 1.064 119 V CB -0.453 31.337 31.823 -0.055 0.000 0.670 119 V HN 0.215 nan 8.190 nan 0.000 0.461 120 D N -0.491 119.908 120.400 -0.003 0.000 2.323 120 D HA -0.007 4.632 4.640 -0.001 0.000 0.209 120 D C 1.711 178.036 176.300 0.043 0.000 0.973 120 D CA 1.248 55.254 54.000 0.011 0.000 0.874 120 D CB 0.002 40.809 40.800 0.011 0.000 0.930 120 D HN 0.652 nan 8.370 nan 0.000 0.521 121 F N 1.244 121.156 119.950 -0.063 0.000 2.219 121 F HA 0.030 4.556 4.527 -0.001 0.000 0.294 121 F C 1.809 177.589 175.800 -0.033 0.000 1.086 121 F CA 0.667 58.641 58.000 -0.043 0.000 1.330 121 F CB -0.147 38.821 39.000 -0.054 0.000 1.047 121 F HN -0.215 nan 8.300 nan 0.000 0.495 122 L N 0.544 121.769 121.223 0.005 0.000 2.362 122 L HA -0.106 4.234 4.340 -0.001 0.000 0.219 122 L C 2.625 179.423 176.870 -0.120 0.000 1.134 122 L CA 1.120 55.913 54.840 -0.077 0.000 0.807 122 L CB -0.969 41.123 42.059 0.057 0.000 0.927 122 L HN 0.358 nan 8.230 nan 0.000 0.447 123 S N 0.075 115.714 115.700 -0.102 0.000 2.436 123 S HA -0.098 4.371 4.470 -0.001 0.000 0.228 123 S C 1.809 176.343 174.600 -0.109 0.000 1.014 123 S CA 0.504 58.656 58.200 -0.080 0.000 0.950 123 S CB -0.074 63.095 63.200 -0.051 0.000 0.784 123 S HN 0.504 nan 8.310 nan 0.000 0.504 124 K N 0.261 120.553 120.400 -0.180 0.000 2.334 124 K HA 0.285 4.604 4.320 -0.001 0.000 0.195 124 K C 1.869 178.322 176.600 -0.244 0.000 1.045 124 K CA 0.182 56.358 56.287 -0.184 0.000 1.004 124 K CB -0.366 32.029 32.500 -0.176 0.000 0.837 124 K HN 0.264 nan 8.250 nan 0.000 0.510 125 L N 3.085 124.086 121.223 -0.370 0.000 2.012 125 L HA -0.068 4.272 4.340 -0.001 0.000 0.210 125 L C -1.163 175.602 176.870 -0.175 0.000 1.073 125 L CA 1.791 56.415 54.840 -0.360 0.000 0.748 125 L CB -0.936 40.844 42.059 -0.465 0.000 0.891 125 L HN 0.003 nan 8.230 nan 0.000 0.431 126 P HA -0.112 nan 4.420 nan 0.000 0.228 126 P C 0.958 178.284 177.300 0.044 0.000 1.151 126 P CA 1.242 64.425 63.100 0.139 0.000 0.770 126 P CB -0.004 31.805 31.700 0.181 0.000 0.786 127 E N -1.486 118.675 120.200 -0.066 0.000 2.307 127 E HA 0.115 4.464 4.350 -0.001 0.000 0.195 127 E C 1.811 178.321 176.600 -0.151 0.000 0.975 127 E CA 0.589 56.939 56.400 -0.084 0.000 0.878 127 E CB -0.186 29.466 29.700 -0.079 0.000 0.845 127 E HN 0.309 nan 8.360 nan 0.000 0.488 128 M N 0.479 119.969 119.600 -0.183 0.000 2.248 128 M HA 0.005 4.485 4.480 -0.001 0.000 0.265 128 M C 2.017 178.176 176.300 -0.234 0.000 1.079 128 M CA 0.978 56.159 55.300 -0.198 0.000 1.150 128 M CB -0.137 32.374 32.600 -0.148 0.000 1.366 128 M HN 0.054 nan 8.290 nan 0.000 0.433 129 L N 1.062 122.089 121.223 -0.326 0.000 2.633 129 L HA -0.145 4.195 4.340 -0.001 0.000 0.235 129 L C 2.035 178.466 176.870 -0.733 0.000 1.163 129 L CA 0.643 55.142 54.840 -0.569 0.000 0.859 129 L CB -0.636 40.801 42.059 -1.036 0.000 0.973 129 L HN 0.353 nan 8.230 nan 0.000 0.451 130 K N -1.189 118.953 120.400 -0.431 0.000 2.308 130 K HA 0.047 4.367 4.320 -0.001 0.000 0.197 130 K C 1.808 178.278 176.600 -0.217 0.000 1.049 130 K CA 0.514 56.655 56.287 -0.245 0.000 0.991 130 K CB -0.108 32.336 32.500 -0.093 0.000 0.836 130 K HN 0.027 nan 8.250 nan 0.000 0.500 131 M N -0.137 119.284 119.600 -0.299 0.000 2.374 131 M HA 0.087 4.567 4.480 -0.001 0.000 0.264 131 M C 0.687 176.707 176.300 -0.466 0.000 1.067 131 M CA 1.367 56.429 55.300 -0.396 0.000 1.103 131 M CB 0.060 32.336 32.600 -0.540 0.000 1.402 131 M HN 0.128 nan 8.290 nan 0.000 0.444 132 F N -0.958 118.846 119.950 -0.244 0.000 2.505 132 F HA 0.039 4.565 4.527 -0.001 0.000 0.289 132 F C 2.343 177.994 175.800 -0.248 0.000 1.101 132 F CA 0.801 58.641 58.000 -0.267 0.000 1.446 132 F CB -0.433 38.372 39.000 -0.325 0.000 1.123 132 F HN 0.082 nan 8.300 nan 0.000 0.564 133 E N 0.864 121.023 120.200 -0.069 0.000 2.028 133 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 133 E C 1.625 178.193 176.600 -0.054 0.000 0.988 133 E CA 1.960 58.329 56.400 -0.051 0.000 0.799 133 E CB -0.306 29.386 29.700 -0.014 0.000 0.755 133 E HN 0.142 nan 8.360 nan 0.000 0.447 134 D N -0.278 120.075 120.400 -0.077 0.000 2.133 134 D HA -0.198 4.441 4.640 -0.001 0.000 0.195 134 D C 1.964 178.201 176.300 -0.104 0.000 0.997 134 D CA 1.496 55.443 54.000 -0.087 0.000 0.840 134 D CB -0.248 40.494 40.800 -0.097 0.000 0.947 134 D HN 0.136 nan 8.370 nan 0.000 0.452 135 R N 0.113 120.551 120.500 -0.103 0.000 2.237 135 R HA 0.034 4.374 4.340 -0.001 0.000 0.219 135 R C 1.620 177.874 176.300 -0.076 0.000 1.080 135 R CA 0.685 56.732 56.100 -0.089 0.000 0.995 135 R CB -0.193 30.059 30.300 -0.081 0.000 0.875 135 R HN 0.202 nan 8.270 nan 0.000 0.462 136 L N -0.427 120.752 121.223 -0.074 0.000 2.558 136 L HA 0.118 4.457 4.340 -0.001 0.000 0.225 136 L C 0.543 177.349 176.870 -0.107 0.000 1.128 136 L CA -0.476 54.331 54.840 -0.056 0.000 0.868 136 L CB -0.009 42.041 42.059 -0.015 0.000 1.006 136 L HN 0.156 nan 8.230 nan 0.000 0.454 137 C N 1.861 121.036 119.300 -0.208 0.000 2.616 137 C HA -0.011 4.449 4.460 -0.001 0.000 0.402 137 C C 0.863 175.527 174.990 -0.544 0.000 1.436 137 C CA 0.190 58.925 59.018 -0.472 0.000 1.521 137 C CB -2.214 25.146 27.740 -0.634 0.000 2.413 137 C HN 0.778 nan 8.230 nan 0.000 0.617 138 H N 1.784 120.845 119.070 -0.015 0.000 2.904 138 H HA -0.158 4.397 4.556 -0.001 0.000 0.333 138 H C -0.367 174.940 175.328 -0.036 0.000 1.271 138 H CA 0.552 56.585 56.048 -0.025 0.000 1.183 138 H CB -1.304 28.446 29.762 -0.020 0.000 1.519 138 H HN 0.714 nan 8.280 nan 0.000 0.441 139 K N -0.220 120.191 120.400 0.018 0.000 2.587 139 K HA 0.202 4.522 4.320 -0.001 0.000 0.256 139 K C 0.555 177.107 176.600 -0.080 0.000 0.974 139 K CA -0.078 56.191 56.287 -0.031 0.000 0.855 139 K CB 1.531 34.017 32.500 -0.023 0.000 1.292 139 K HN 0.145 nan 8.250 nan 0.000 0.444 140 T N 1.585 116.011 114.554 -0.213 0.000 2.668 140 T HA -0.060 4.290 4.350 -0.001 0.000 0.262 140 T C 0.201 174.626 174.700 -0.458 0.000 1.045 140 T CA 1.439 63.261 62.100 -0.464 0.000 1.152 140 T CB -0.183 68.186 68.868 -0.831 0.000 0.864 140 T HN 0.363 nan 8.240 nan 0.000 0.419 141 Y N -0.725 119.580 120.300 0.007 0.000 2.587 141 Y HA 0.522 5.072 4.550 -0.000 0.000 0.337 141 Y C 1.220 177.153 175.900 0.054 0.000 1.065 141 Y CA -1.797 56.356 58.100 0.088 0.000 1.126 141 Y CB 0.544 38.952 38.460 -0.086 0.000 1.279 141 Y HN -0.161 nan 8.280 nan 0.000 0.489 142 L N 0.522 121.892 121.223 0.246 0.000 2.064 142 L HA -0.312 4.028 4.340 -0.001 0.000 0.216 142 L C 1.224 178.093 176.870 -0.002 0.000 1.077 142 L CA 1.889 56.759 54.840 0.050 0.000 0.766 142 L CB -0.186 41.869 42.059 -0.007 0.000 0.890 142 L HN 0.692 nan 8.230 nan 0.000 0.435 143 N N -0.389 118.282 118.700 -0.048 0.000 2.558 143 N HA 0.168 4.907 4.740 -0.001 0.000 0.281 143 N C 0.647 176.003 175.510 -0.257 0.000 1.219 143 N CA 0.547 53.515 53.050 -0.137 0.000 0.942 143 N CB 0.370 38.776 38.487 -0.136 0.000 1.241 143 N HN 0.438 nan 8.380 nan 0.000 0.511 144 G N 1.315 110.034 108.800 -0.134 0.000 2.520 144 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.248 144 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.248 144 G C 0.125 174.941 174.900 -0.140 0.000 1.161 144 G CA 0.074 45.099 45.100 -0.125 0.000 0.946 144 G HN 0.382 nan 8.290 nan 0.000 0.565 145 D N 1.520 121.867 120.400 -0.087 0.000 2.347 145 D HA 0.226 4.866 4.640 -0.001 0.000 0.213 145 D C 1.138 177.543 176.300 0.175 0.000 0.985 145 D CA 1.621 55.611 54.000 -0.016 0.000 0.879 145 D CB -0.130 40.692 40.800 0.036 0.000 0.919 145 D HN 0.849 nan 8.370 nan 0.000 0.526 146 H N -2.204 117.009 119.070 0.238 0.000 2.651 146 H HA 0.625 5.181 4.556 -0.000 0.000 0.353 146 H C -0.485 174.964 175.328 0.201 0.000 1.178 146 H CA -1.147 55.045 56.048 0.240 0.000 1.224 146 H CB 0.803 30.640 29.762 0.125 0.000 1.702 146 H HN -0.317 nan 8.280 nan 0.000 0.550 147 V N 1.912 121.870 119.914 0.073 0.000 2.567 147 V HA 0.421 4.541 4.120 -0.001 0.000 0.289 147 V C -0.108 175.915 176.094 -0.119 0.000 1.049 147 V CA -0.063 61.972 62.300 -0.441 0.000 0.969 147 V CB 1.461 32.678 31.823 -1.010 0.000 0.995 147 V HN 1.135 nan 8.190 nan 0.000 0.471 148 T N 1.612 116.033 114.554 -0.221 0.000 2.916 148 T HA 0.370 4.720 4.350 -0.001 0.000 0.292 148 T C 0.962 175.580 174.700 -0.136 0.000 1.064 148 T CA -0.354 61.725 62.100 -0.035 0.000 1.011 148 T CB 1.321 70.220 68.868 0.052 0.000 1.152 148 T HN 0.812 nan 8.240 nan 0.000 0.510 149 H N 0.257 119.291 119.070 -0.061 0.000 2.422 149 H HA -0.011 4.544 4.556 -0.000 0.000 0.298 149 H C -1.362 173.939 175.328 -0.045 0.000 1.098 149 H CA 1.273 57.324 56.048 0.005 0.000 1.315 149 H CB -2.136 27.645 29.762 0.032 0.000 1.382 149 H HN 0.393 nan 8.280 nan 0.000 0.523 150 P HA 0.000 nan 4.420 nan 0.000 0.247 150 P C 0.615 177.753 177.300 -0.270 0.000 1.225 150 P CA 0.649 63.499 63.100 -0.417 0.000 0.768 150 P CB 0.116 31.559 31.700 -0.428 0.000 1.020 151 D N -0.782 119.418 120.400 -0.334 0.000 2.183 151 D HA 0.013 4.653 4.640 -0.001 0.000 0.205 151 D C 1.316 177.433 176.300 -0.305 0.000 0.962 151 D CA 0.937 54.749 54.000 -0.313 0.000 0.849 151 D CB -0.217 40.164 40.800 -0.697 0.000 0.978 151 D HN 0.174 nan 8.370 nan 0.000 0.488 152 F N 0.218 120.151 119.950 -0.028 0.000 2.743 152 F HA 0.201 4.728 4.527 -0.001 0.000 0.297 152 F C 2.305 178.151 175.800 0.076 0.000 1.131 152 F CA 0.256 58.273 58.000 0.028 0.000 1.426 152 F CB -0.292 38.669 39.000 -0.066 0.000 1.116 152 F HN -0.128 nan 8.300 nan 0.000 0.583 153 M N -0.773 118.881 119.600 0.090 0.000 2.216 153 M HA -0.098 4.382 4.480 -0.001 0.000 0.264 153 M C 2.347 178.610 176.300 -0.062 0.000 1.080 153 M CA 1.238 56.539 55.300 0.001 0.000 1.153 153 M CB -0.334 32.208 32.600 -0.097 0.000 1.356 153 M HN 0.190 nan 8.290 nan 0.000 0.432 154 L N -0.659 120.479 121.223 -0.142 0.000 2.109 154 L HA -0.231 4.109 4.340 -0.001 0.000 0.207 154 L C 2.501 179.345 176.870 -0.043 0.000 1.086 154 L CA 1.700 56.359 54.840 -0.302 0.000 0.760 154 L CB -0.542 41.149 42.059 -0.613 0.000 0.910 154 L HN 0.265 nan 8.230 nan 0.000 0.437 155 Y N 1.148 121.504 120.300 0.093 0.000 2.145 155 Y HA -0.344 4.206 4.550 -0.001 0.000 0.286 155 Y C 2.340 178.309 175.900 0.115 0.000 1.145 155 Y CA 2.296 60.500 58.100 0.174 0.000 1.148 155 Y CB -0.334 38.232 38.460 0.176 0.000 0.981 155 Y HN 0.389 nan 8.280 nan 0.000 0.507 156 D N -0.107 120.378 120.400 0.142 0.000 2.097 156 D HA -0.200 4.440 4.640 -0.001 0.000 0.195 156 D C 2.215 178.507 176.300 -0.014 0.000 0.989 156 D CA 1.758 55.794 54.000 0.060 0.000 0.827 156 D CB -0.490 40.399 40.800 0.149 0.000 0.966 156 D HN 0.420 nan 8.370 nan 0.000 0.456 157 A N 0.316 123.122 122.820 -0.022 0.000 1.908 157 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 157 A C 2.507 180.073 177.584 -0.031 0.000 1.181 157 A CA 1.206 53.229 52.037 -0.024 0.000 0.627 157 A CB -0.940 18.008 19.000 -0.088 0.000 0.818 157 A HN 0.408 nan 8.150 nan 0.000 0.445 158 L N -0.717 120.448 121.223 -0.096 0.000 2.056 158 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 158 L C 2.496 179.308 176.870 -0.097 0.000 1.078 158 L CA 1.815 56.602 54.840 -0.088 0.000 0.749 158 L CB -0.570 41.436 42.059 -0.088 0.000 0.901 158 L HN 0.553 nan 8.230 nan 0.000 0.433 159 D N -0.079 120.203 120.400 -0.197 0.000 2.087 159 D HA -0.180 4.460 4.640 -0.001 0.000 0.192 159 D C 2.108 178.387 176.300 -0.035 0.000 0.993 159 D CA 1.832 55.711 54.000 -0.203 0.000 0.828 159 D CB 0.225 40.870 40.800 -0.258 0.000 0.968 159 D HN 0.081 nan 8.370 nan 0.000 0.448 160 V N 0.999 120.973 119.914 0.100 0.000 2.252 160 V HA -0.256 3.864 4.120 -0.001 0.000 0.249 160 V C 2.833 179.118 176.094 0.318 0.000 1.056 160 V CA 1.341 63.814 62.300 0.287 0.000 1.022 160 V CB -0.673 31.287 31.823 0.227 0.000 0.641 160 V HN 0.121 nan 8.190 nan 0.000 0.445 161 V N -0.497 119.536 119.914 0.197 0.000 2.324 161 V HA -0.251 3.869 4.120 -0.001 0.000 0.250 161 V C 2.227 178.437 176.094 0.193 0.000 1.060 161 V CA 1.674 64.101 62.300 0.213 0.000 1.042 161 V CB -0.586 31.341 31.823 0.173 0.000 0.650 161 V HN 0.427 nan 8.190 nan 0.000 0.450 162 L N -1.227 120.048 121.223 0.086 0.000 2.633 162 L HA -0.079 4.261 4.340 -0.001 0.000 0.235 162 L C 1.678 178.558 176.870 0.017 0.000 1.163 162 L CA 1.471 56.319 54.840 0.014 0.000 0.859 162 L CB -1.225 40.773 42.059 -0.101 0.000 0.973 162 L HN 0.384 nan 8.230 nan 0.000 0.451 163 Y N -2.842 117.624 120.300 0.277 0.000 2.524 163 Y HA 0.055 4.605 4.550 -0.001 0.000 0.270 163 Y C 2.242 178.406 175.900 0.440 0.000 1.094 163 Y CA 0.306 58.618 58.100 0.354 0.000 1.276 163 Y CB -0.031 38.677 38.460 0.414 0.000 1.130 163 Y HN 0.084 nan 8.280 nan 0.000 0.536 164 M N -0.672 119.241 119.600 0.522 0.000 2.081 164 M HA -0.090 4.390 4.480 -0.001 0.000 0.261 164 M C -0.222 176.239 176.300 0.268 0.000 1.075 164 M CA 1.698 57.193 55.300 0.325 0.000 1.133 164 M CB 0.336 32.999 32.600 0.105 0.000 1.330 164 M HN -0.097 nan 8.290 nan 0.000 0.414 165 D N -1.081 119.450 120.400 0.219 0.000 2.476 165 D HA 0.264 4.904 4.640 -0.001 0.000 0.251 165 D C -2.456 173.926 176.300 0.138 0.000 1.291 165 D CA -1.749 52.346 54.000 0.159 0.000 0.939 165 D CB 1.533 42.399 40.800 0.109 0.000 1.221 165 D HN -0.043 nan 8.370 nan 0.000 0.567 166 P HA 0.203 nan 4.420 nan 0.000 0.263 166 P C 0.752 178.095 177.300 0.072 0.000 1.386 166 P CA 0.415 63.591 63.100 0.127 0.000 0.797 166 P CB 0.005 31.820 31.700 0.193 0.000 1.381 167 M N -3.181 116.425 119.600 0.009 0.000 2.249 167 M HA 0.103 4.582 4.480 -0.001 0.000 0.318 167 M C 0.765 177.043 176.300 -0.036 0.000 0.930 167 M CA 0.088 55.340 55.300 -0.080 0.000 1.080 167 M CB 0.307 32.778 32.600 -0.215 0.000 1.797 167 M HN -0.137 nan 8.290 nan 0.000 0.619 168 C N 1.548 120.871 119.300 0.038 0.000 2.477 168 C HA 0.062 4.521 4.460 -0.001 0.000 0.321 168 C C 1.679 176.803 174.990 0.222 0.000 1.369 168 C CA 0.731 59.813 59.018 0.106 0.000 1.607 168 C CB -1.543 26.280 27.740 0.138 0.000 1.632 168 C HN 0.452 nan 8.230 nan 0.000 0.597 169 L N -1.108 120.199 121.223 0.139 0.000 3.076 169 L HA 0.258 4.597 4.340 -0.001 0.000 0.271 169 L C 1.535 178.440 176.870 0.059 0.000 1.152 169 L CA 0.966 55.957 54.840 0.251 0.000 0.996 169 L CB -0.142 42.019 42.059 0.170 0.000 1.453 169 L HN 0.081 nan 8.230 nan 0.000 0.571 170 D N 0.870 121.224 120.400 -0.077 0.000 2.126 170 D HA -0.208 4.432 4.640 -0.001 0.000 0.190 170 D C 2.073 178.226 176.300 -0.245 0.000 1.001 170 D CA 1.759 55.682 54.000 -0.129 0.000 0.841 170 D CB -0.122 40.594 40.800 -0.141 0.000 0.949 170 D HN 0.325 nan 8.370 nan 0.000 0.446 171 A N -0.492 122.014 122.820 -0.524 0.000 2.248 171 A HA -0.017 4.303 4.320 -0.001 0.000 0.210 171 A C 0.130 177.280 177.584 -0.724 0.000 1.174 171 A CA 0.433 52.059 52.037 -0.686 0.000 0.750 171 A CB -0.560 17.888 19.000 -0.920 0.000 0.780 171 A HN 0.160 nan 8.150 nan 0.000 0.478 172 F N -0.131 119.812 119.950 -0.012 0.000 2.542 172 F HA 0.281 4.807 4.527 -0.000 0.000 0.323 172 F C -2.509 173.294 175.800 0.005 0.000 1.411 172 F CA -3.385 54.611 58.000 -0.007 0.000 1.124 172 F CB 0.859 39.854 39.000 -0.008 0.000 1.331 172 F HN 0.005 nan 8.300 nan 0.000 0.560 173 P HA 0.199 nan 4.420 nan 0.000 0.256 173 P C 0.238 177.592 177.300 0.090 0.000 1.689 173 P CA 0.240 63.391 63.100 0.085 0.000 1.124 173 P CB 0.976 32.701 31.700 0.041 0.000 1.766 174 K N 1.249 121.715 120.400 0.111 0.000 1.461 174 K HA 0.121 4.440 4.320 -0.001 0.000 0.100 174 K C 0.872 177.547 176.600 0.125 0.000 2.240 174 K CA -0.100 56.245 56.287 0.095 0.000 0.985 174 K CB -0.225 32.314 32.500 0.064 0.000 2.432 174 K HN 0.158 nan 8.250 nan 0.000 0.342 175 L N 0.891 122.192 121.223 0.131 0.000 2.425 175 L HA 0.132 4.471 4.340 -0.001 0.000 0.215 175 L C 1.807 178.791 176.870 0.190 0.000 1.065 175 L CA 0.405 55.310 54.840 0.109 0.000 0.842 175 L CB 0.503 42.589 42.059 0.046 0.000 1.033 175 L HN -0.050 nan 8.230 nan 0.000 0.474 176 V N -1.117 118.896 119.914 0.164 0.000 2.591 176 V HA -0.249 3.871 4.120 -0.001 0.000 0.249 176 V C 2.391 178.573 176.094 0.146 0.000 1.053 176 V CA 1.239 63.626 62.300 0.145 0.000 1.068 176 V CB 0.251 32.140 31.823 0.110 0.000 0.689 176 V HN 0.521 nan 8.190 nan 0.000 0.462 177 C N -0.782 118.604 119.300 0.144 0.000 2.476 177 C HA -0.097 4.363 4.460 -0.001 0.000 0.278 177 C C 2.521 177.593 174.990 0.138 0.000 1.274 177 C CA 0.903 59.989 59.018 0.114 0.000 1.713 177 C CB -0.993 26.802 27.740 0.091 0.000 2.039 177 C HN 0.673 nan 8.230 nan 0.000 0.484 178 F N 2.055 122.030 119.950 0.041 0.000 2.065 178 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 178 F C 2.426 178.287 175.800 0.101 0.000 1.112 178 F CA 2.266 60.297 58.000 0.052 0.000 1.212 178 F CB -0.453 38.562 39.000 0.026 0.000 0.975 178 F HN 0.106 nan 8.300 nan 0.000 0.476 179 K N 0.541 121.144 120.400 0.339 0.000 2.009 179 K HA -0.286 4.034 4.320 -0.001 0.000 0.210 179 K C 2.318 179.024 176.600 0.176 0.000 1.049 179 K CA 1.960 58.438 56.287 0.319 0.000 0.929 179 K CB -0.398 32.267 32.500 0.275 0.000 0.714 179 K HN 0.258 nan 8.250 nan 0.000 0.440 180 K N 1.015 121.490 120.400 0.126 0.000 2.360 180 K HA -0.203 4.116 4.320 -0.001 0.000 0.201 180 K C 2.054 178.668 176.600 0.024 0.000 1.046 180 K CA 1.480 57.815 56.287 0.080 0.000 0.940 180 K CB -0.039 32.503 32.500 0.070 0.000 0.748 180 K HN 0.176 nan 8.250 nan 0.000 0.465 181 R N 0.018 120.502 120.500 -0.028 0.000 2.140 181 R HA 0.005 4.345 4.340 -0.001 0.000 0.213 181 R C 1.793 178.039 176.300 -0.091 0.000 1.059 181 R CA 0.603 56.667 56.100 -0.060 0.000 1.000 181 R CB -0.056 30.188 30.300 -0.093 0.000 0.910 181 R HN 0.093 nan 8.270 nan 0.000 0.455 182 I N 1.801 122.245 120.570 -0.210 0.000 2.286 182 I HA -0.116 4.053 4.170 -0.001 0.000 0.245 182 I C 1.872 177.863 176.117 -0.210 0.000 1.104 182 I CA 1.373 62.497 61.300 -0.293 0.000 1.397 182 I CB -0.985 36.703 38.000 -0.519 0.000 1.072 182 I HN 0.308 nan 8.210 nan 0.000 0.417 183 E N 0.925 121.038 120.200 -0.145 0.000 2.204 183 E HA -0.108 4.242 4.350 -0.001 0.000 0.195 183 E C 1.801 178.383 176.600 -0.030 0.000 0.990 183 E CA 1.047 57.407 56.400 -0.068 0.000 0.821 183 E CB -0.068 29.667 29.700 0.057 0.000 0.750 183 E HN 0.426 nan 8.360 nan 0.000 0.477 184 A N 0.725 123.534 122.820 -0.018 0.000 2.291 184 A HA 0.117 4.436 4.320 -0.001 0.000 0.220 184 A C 0.453 178.044 177.584 0.011 0.000 1.262 184 A CA 0.038 52.076 52.037 0.002 0.000 0.867 184 A CB -0.302 18.703 19.000 0.008 0.000 0.888 184 A HN 0.073 nan 8.150 nan 0.000 0.487 185 I N 0.136 120.709 120.570 0.005 0.000 2.312 185 I HA 0.218 4.388 4.170 -0.001 0.000 0.290 185 I C -1.655 174.479 176.117 0.028 0.000 1.008 185 I CA -2.290 59.032 61.300 0.038 0.000 1.226 185 I CB 1.796 39.839 38.000 0.070 0.000 1.371 185 I HN 0.009 nan 8.210 nan 0.000 0.468 186 P HA -0.282 nan 4.420 nan 0.000 0.219 186 P C 1.130 178.437 177.300 0.012 0.000 1.159 186 P CA 1.868 64.976 63.100 0.013 0.000 0.944 186 P CB 0.087 31.791 31.700 0.006 0.000 0.792 187 Q N -1.596 118.205 119.800 0.002 0.000 2.297 187 Q HA -0.111 4.229 4.340 -0.001 0.000 0.208 187 Q C 1.673 177.681 176.000 0.013 0.000 0.981 187 Q CA 0.980 56.776 55.803 -0.012 0.000 0.876 187 Q CB -0.392 28.303 28.738 -0.073 0.000 0.921 187 Q HN 0.311 nan 8.270 nan 0.000 0.446 188 I N 0.021 120.604 120.570 0.022 0.000 3.645 188 I HA -0.064 4.106 4.170 -0.001 0.000 0.300 188 I C 1.635 177.762 176.117 0.017 0.000 1.260 188 I CA 0.680 61.987 61.300 0.011 0.000 1.365 188 I CB -0.496 37.479 38.000 -0.041 0.000 1.077 188 I HN 0.261 nan 8.210 nan 0.000 0.439 189 D N 1.373 121.781 120.400 0.012 0.000 2.289 189 D HA -0.148 4.492 4.640 -0.001 0.000 0.207 189 D C 1.454 177.757 176.300 0.004 0.000 0.966 189 D CA 0.665 54.664 54.000 -0.001 0.000 0.868 189 D CB 0.578 41.380 40.800 0.003 0.000 0.943 189 D HN -0.052 nan 8.370 nan 0.000 0.514 190 K N -0.214 120.205 120.400 0.032 0.000 2.498 190 K HA 0.017 4.336 4.320 -0.001 0.000 0.207 190 K C 0.268 176.919 176.600 0.084 0.000 1.033 190 K CA -0.356 55.953 56.287 0.037 0.000 1.138 190 K CB -0.598 31.923 32.500 0.034 0.000 0.860 190 K HN 0.197 nan 8.250 nan 0.000 0.490 191 Y N -1.152 119.120 120.300 -0.046 0.000 2.701 191 Y HA 0.195 4.745 4.550 -0.000 0.000 0.275 191 Y C 0.692 176.551 175.900 -0.068 0.000 1.133 191 Y CA -0.037 58.049 58.100 -0.024 0.000 1.241 191 Y CB 0.286 38.728 38.460 -0.029 0.000 1.389 191 Y HN -0.070 nan 8.280 nan 0.000 0.486 192 L N 1.277 122.271 121.223 -0.381 0.000 2.551 192 L HA 0.076 4.416 4.340 -0.001 0.000 0.228 192 L C 1.280 177.866 176.870 -0.474 0.000 1.153 192 L CA 1.301 55.639 54.840 -0.838 0.000 0.851 192 L CB -0.810 40.920 42.059 -0.548 0.000 0.959 192 L HN 0.213 nan 8.230 nan 0.000 0.451 193 K N -1.570 118.707 120.400 -0.205 0.000 2.374 193 K HA 0.162 4.482 4.320 -0.001 0.000 0.202 193 K C 0.662 177.251 176.600 -0.019 0.000 1.040 193 K CA -0.059 56.190 56.287 -0.064 0.000 1.085 193 K CB 0.642 33.121 32.500 -0.034 0.000 0.873 193 K HN 0.238 nan 8.250 nan 0.000 0.539 194 S N -1.432 114.243 115.700 -0.042 0.000 2.768 194 S HA 0.233 4.703 4.470 -0.001 0.000 0.300 194 S C 1.013 175.625 174.600 0.020 0.000 1.122 194 S CA -0.689 57.511 58.200 -0.001 0.000 0.995 194 S CB 1.549 64.761 63.200 0.019 0.000 1.195 194 S HN 0.055 nan 8.310 nan 0.000 0.547 195 S N 0.900 116.617 115.700 0.029 0.000 2.406 195 S HA -0.057 4.413 4.470 -0.001 0.000 0.228 195 S C 1.595 176.217 174.600 0.037 0.000 1.020 195 S CA 0.413 58.633 58.200 0.033 0.000 0.965 195 S CB -0.534 62.684 63.200 0.029 0.000 0.798 195 S HN 0.668 nan 8.310 nan 0.000 0.488 196 K N 0.865 121.298 120.400 0.054 0.000 2.059 196 K HA -0.166 4.153 4.320 -0.001 0.000 0.212 196 K C 0.673 177.332 176.600 0.098 0.000 1.050 196 K CA 0.966 57.328 56.287 0.125 0.000 0.927 196 K CB -0.752 31.907 32.500 0.265 0.000 0.714 196 K HN 0.473 nan 8.250 nan 0.000 0.447 197 Y N 2.115 122.205 120.300 -0.350 0.000 2.895 197 Y HA -0.128 4.422 4.550 -0.001 0.000 0.334 197 Y C 0.365 176.218 175.900 -0.078 0.000 1.261 197 Y CA -0.125 57.692 58.100 -0.471 0.000 1.560 197 Y CB 0.084 38.229 38.460 -0.526 0.000 1.253 197 Y HN 0.007 nan 8.280 nan 0.000 0.582 198 I N 7.956 128.396 120.570 -0.216 0.000 2.479 198 I HA 0.196 4.366 4.170 -0.001 0.000 0.279 198 I C 0.808 176.678 176.117 -0.413 0.000 1.102 198 I CA -0.206 60.960 61.300 -0.223 0.000 1.196 198 I CB 0.469 38.481 38.000 0.020 0.000 1.427 198 I HN 0.844 nan 8.210 nan 0.000 0.503 199 A N 6.514 128.914 122.820 -0.701 0.000 2.239 199 A HA 0.010 4.329 4.320 -0.001 0.000 0.209 199 A C 0.367 178.033 177.584 0.138 0.000 1.171 199 A CA 0.408 52.198 52.037 -0.412 0.000 0.768 199 A CB 0.103 18.851 19.000 -0.421 0.000 0.790 199 A HN 0.768 nan 8.150 nan 0.000 0.478 200 W N -0.859 120.307 121.300 -0.223 0.000 3.524 200 W HA 0.237 4.897 4.660 -0.000 0.000 0.287 200 W C -3.210 173.188 176.519 -0.202 0.000 1.247 200 W CA -1.047 56.168 57.345 -0.216 0.000 1.197 200 W CB 1.047 30.387 29.460 -0.200 0.000 1.323 200 W HN -0.083 nan 8.180 nan 0.000 0.567 201 P HA 0.183 nan 4.420 nan 0.000 0.279 201 P C 0.516 177.023 177.300 -1.321 0.000 1.276 201 P CA -0.271 61.848 63.100 -1.635 0.000 0.801 201 P CB 1.413 32.384 31.700 -1.214 0.000 1.127 202 L N -0.316 119.900 121.223 -1.678 0.000 2.027 202 L HA -0.116 4.223 4.340 -0.001 0.000 0.206 202 L C 2.309 178.826 176.870 -0.589 0.000 1.074 202 L CA 2.321 56.576 54.840 -0.975 0.000 0.745 202 L CB -1.404 40.034 42.059 -1.034 0.000 0.898 202 L HN 0.402 nan 8.230 nan 0.000 0.433 203 Q N -1.904 117.498 119.800 -0.663 0.000 2.451 203 Q HA 0.492 4.832 4.340 -0.001 0.000 0.189 203 Q C 0.288 175.994 176.000 -0.490 0.000 0.862 203 Q CA 0.636 56.177 55.803 -0.436 0.000 0.786 203 Q CB 0.098 28.485 28.738 -0.585 0.000 1.295 203 Q HN 0.271 nan 8.270 nan 0.000 0.580 204 G N -1.441 107.049 108.800 -0.517 0.000 2.620 204 G HA2 0.293 4.252 3.960 -0.001 0.000 0.301 204 G HA3 0.293 4.252 3.960 -0.001 0.000 0.301 204 G C -0.456 174.135 174.900 -0.515 0.000 1.347 204 G CA -0.677 44.044 45.100 -0.630 0.000 0.971 204 G HN 0.393 nan 8.290 nan 0.000 0.488 205 W N 0.061 121.202 121.300 -0.266 0.000 2.436 205 W HA -0.118 4.542 4.660 -0.001 0.000 0.261 205 W C 1.182 177.596 176.519 -0.174 0.000 1.222 205 W CA 0.744 57.956 57.345 -0.220 0.000 1.191 205 W CB -0.244 29.100 29.460 -0.194 0.000 1.132 205 W HN 0.681 nan 8.180 nan 0.000 0.596 206 Q N -0.216 119.623 119.800 0.065 0.000 2.201 206 Q HA 0.489 4.828 4.340 -0.001 0.000 0.236 206 Q C 0.216 176.237 176.000 0.035 0.000 0.857 206 Q CA -0.134 55.703 55.803 0.058 0.000 1.025 206 Q CB 0.391 29.178 28.738 0.081 0.000 1.124 206 Q HN -0.020 nan 8.270 nan 0.000 0.473 207 A N 0.153 122.883 122.820 -0.150 0.000 2.271 207 A HA 0.366 4.686 4.320 -0.001 0.000 0.317 207 A C 0.878 178.265 177.584 -0.328 0.000 1.245 207 A CA -0.541 51.262 52.037 -0.390 0.000 0.857 207 A CB 0.849 19.337 19.000 -0.854 0.000 1.175 207 A HN 0.180 nan 8.150 nan 0.000 0.512 208 T N 1.673 116.075 114.554 -0.254 0.000 2.802 208 T HA -0.118 4.232 4.350 -0.001 0.000 0.269 208 T C 0.208 174.681 174.700 -0.377 0.000 1.062 208 T CA 2.073 64.036 62.100 -0.229 0.000 1.133 208 T CB -0.517 68.261 68.868 -0.150 0.000 0.852 208 T HN 0.568 nan 8.240 nan 0.000 0.485 209 F N -0.850 118.664 119.950 -0.725 0.000 2.546 209 F HA 0.544 5.071 4.527 -0.001 0.000 0.320 209 F C 0.879 176.352 175.800 -0.544 0.000 1.076 209 F CA -0.556 57.003 58.000 -0.735 0.000 0.928 209 F CB 1.380 39.697 39.000 -1.138 0.000 1.189 209 F HN 0.099 nan 8.300 nan 0.000 0.465 210 G N 2.642 110.568 108.800 -1.456 0.000 2.212 210 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.267 210 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.267 210 G C 0.254 174.561 174.900 -0.988 0.000 1.002 210 G CA 0.349 44.624 45.100 -1.374 0.000 0.729 210 G HN 1.330 nan 8.290 nan 0.000 0.517 211 G N -1.585 106.890 108.800 -0.542 0.000 2.441 211 G HA2 0.959 4.919 3.960 -0.001 0.000 0.334 211 G HA3 0.959 4.919 3.960 -0.001 0.000 0.334 211 G C 0.368 175.231 174.900 -0.062 0.000 1.161 211 G CA 0.444 45.328 45.100 -0.361 0.000 0.935 211 G HN 1.917 nan 8.290 nan 0.000 0.488 212 G N 0.183 108.981 108.800 -0.004 0.000 2.423 212 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.684 212 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.684 212 G C -0.243 174.706 174.900 0.081 0.000 1.309 212 G CA 0.046 45.162 45.100 0.027 0.000 0.950 212 G HN 0.576 nan 8.290 nan 0.000 0.587 213 D N 0.141 120.351 120.400 -0.316 0.000 2.350 213 D HA 0.200 4.840 4.640 -0.001 0.000 0.213 213 D C 0.681 176.825 176.300 -0.261 0.000 1.031 213 D CA 0.886 54.751 54.000 -0.224 0.000 0.861 213 D CB 0.115 40.753 40.800 -0.270 0.000 0.926 213 D HN 0.528 nan 8.370 nan 0.000 0.520 214 H N -1.455 117.625 119.070 0.017 0.000 2.806 214 H HA 0.280 4.836 4.556 -0.000 0.000 0.367 214 H C -2.533 172.378 175.328 -0.696 0.000 1.136 214 H CA -2.174 53.713 56.048 -0.269 0.000 1.178 214 H CB 1.475 31.134 29.762 -0.172 0.000 1.718 214 H HN -0.204 nan 8.280 nan 0.000 0.540 215 P HA 0.173 nan 4.420 nan 0.000 0.243 215 P C -2.063 174.789 177.300 -0.745 0.000 1.672 215 P CA -0.858 61.245 63.100 -1.661 0.000 1.000 215 P CB -0.291 30.129 31.700 -2.134 0.000 1.562 216 P HA 0.010 nan 4.420 nan 0.000 0.272 216 P C 1.049 178.259 177.300 -0.150 0.000 1.248 216 P CA 0.096 63.074 63.100 -0.204 0.000 0.799 216 P CB 1.184 32.817 31.700 -0.113 0.000 0.997 217 K N 0.802 121.164 120.400 -0.063 0.000 2.137 217 K HA -0.102 4.218 4.320 -0.001 0.000 0.202 217 K C 1.585 178.202 176.600 0.029 0.000 1.052 217 K CA 1.585 57.877 56.287 0.007 0.000 0.961 217 K CB -0.877 31.639 32.500 0.026 0.000 0.741 217 K HN 0.559 nan 8.250 nan 0.000 0.452 218 S N 0.083 115.788 115.700 0.009 0.000 2.767 218 S HA -0.418 4.052 4.470 -0.001 0.000 0.535 218 S C 1.244 175.876 174.600 0.054 0.000 0.927 218 S CA 1.962 60.177 58.200 0.024 0.000 3.369 218 S CB -1.962 61.250 63.200 0.020 0.000 2.336 218 S HN 0.517 nan 8.310 nan 0.000 0.547 219 D N 2.240 122.686 120.400 0.077 0.000 1.850 219 D HA 0.608 5.248 4.640 -0.001 0.000 0.296 219 D C 1.159 177.541 176.300 0.136 0.000 1.035 219 D CA 0.452 54.517 54.000 0.109 0.000 0.860 219 D CB -0.696 40.188 40.800 0.138 0.000 1.144 219 D HN 0.614 nan 8.370 nan 0.000 0.423 220 L N -2.065 119.275 121.223 0.194 0.000 1.697 220 L HA -0.235 4.105 4.340 -0.001 0.000 0.351 220 L C -1.010 175.950 176.870 0.151 0.000 1.100 220 L CA 0.781 55.748 54.840 0.211 0.000 1.229 220 L CB -0.530 41.654 42.059 0.209 0.000 0.585 220 L HN 0.249 nan 8.230 nan 0.000 0.258 221 V N -2.652 117.343 119.914 0.135 0.000 2.915 221 V HA 0.657 4.777 4.120 -0.001 0.000 0.282 221 V C -2.285 173.861 176.094 0.086 0.000 1.445 221 V CA -0.806 61.553 62.300 0.097 0.000 0.953 221 V CB 0.975 32.840 31.823 0.069 0.000 1.140 221 V HN 0.923 nan 8.190 nan 0.000 0.440 222 P HA 0.839 nan 4.420 nan 0.000 0.321 222 P C -0.178 177.146 177.300 0.040 0.000 1.304 222 P CA -0.241 62.902 63.100 0.072 0.000 0.759 222 P CB 2.001 33.764 31.700 0.106 0.000 1.385 223 R N -2.110 118.405 120.500 0.026 0.000 4.061 223 R HA 0.143 4.482 4.340 -0.001 0.000 0.064 223 R C 1.718 178.021 176.300 0.006 0.000 0.748 223 R CA 1.270 57.378 56.100 0.012 0.000 2.017 223 R CB -1.233 29.068 30.300 0.001 0.000 1.493 223 R HN 0.517 nan 8.270 nan 0.000 0.437 224 G N 0.650 109.447 108.800 -0.006 0.000 2.687 224 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.209 224 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.209 224 G C 0.292 175.193 174.900 0.002 0.000 1.146 224 G CA 1.025 46.118 45.100 -0.011 0.000 0.787 224 G HN 0.346 nan 8.290 nan 0.000 0.532 225 S N -0.462 115.248 115.700 0.018 0.000 2.634 225 S HA 0.128 4.597 4.470 -0.001 0.000 0.221 225 S C 1.645 176.256 174.600 0.019 0.000 0.952 225 S CA -0.240 57.977 58.200 0.027 0.000 0.930 225 S CB 0.240 63.467 63.200 0.046 0.000 0.780 225 S HN 0.454 nan 8.310 nan 0.000 0.498 226 R N 1.493 122.000 120.500 0.012 0.000 2.427 226 R HA 0.217 4.557 4.340 -0.001 0.000 0.262 226 R C 1.043 177.346 176.300 0.006 0.000 0.943 226 R CA -0.068 56.038 56.100 0.009 0.000 1.081 226 R CB 0.316 30.620 30.300 0.008 0.000 1.166 226 R HN 0.300 nan 8.270 nan 0.000 0.534 227 R N -0.598 119.905 120.500 0.004 0.000 3.212 227 R HA 0.619 4.959 4.340 -0.001 0.000 0.240 227 R C -0.136 176.166 176.300 0.003 0.000 1.470 227 R CA -0.372 55.728 56.100 0.001 0.000 1.041 227 R CB -0.108 30.190 30.300 -0.003 0.000 1.494 227 R HN -0.079 nan 8.270 nan 0.000 0.502 228 A N 0.980 123.801 122.820 0.000 0.000 2.208 228 A HA 0.224 4.544 4.320 -0.001 0.000 0.334 228 A C -0.179 177.406 177.584 0.002 0.000 1.292 228 A CA 0.636 52.673 52.037 0.001 0.000 0.991 228 A CB -0.515 18.484 19.000 -0.001 0.000 1.129 228 A HN 0.758 nan 8.150 nan 0.000 0.525 229 S N -2.796 112.905 115.700 0.002 0.000 2.568 229 S HA 0.585 5.055 4.470 -0.001 0.000 0.293 229 S C -0.454 174.144 174.600 -0.003 0.000 1.089 229 S CA 0.030 58.232 58.200 0.002 0.000 0.945 229 S CB 1.713 64.917 63.200 0.007 0.000 1.077 229 S HN 1.645 nan 8.310 nan 0.000 0.485 230 V N 0.846 120.755 119.914 -0.008 0.000 3.293 230 V HA 0.429 4.549 4.120 -0.001 0.000 0.381 230 V C 0.459 176.533 176.094 -0.034 0.000 1.465 230 V CA 0.314 62.602 62.300 -0.019 0.000 1.331 230 V CB -0.191 31.616 31.823 -0.027 0.000 1.160 230 V HN 1.059 nan 8.190 nan 0.000 0.565 231 G N 0.130 108.917 108.800 -0.022 0.000 2.557 231 G HA2 0.664 4.624 3.960 -0.001 0.000 0.292 231 G HA3 0.664 4.624 3.960 -0.001 0.000 0.292 231 G C -0.571 174.314 174.900 -0.026 0.000 1.237 231 G CA -0.208 44.867 45.100 -0.040 0.000 0.978 231 G HN 0.580 nan 8.290 nan 0.000 0.498 232 S N -1.684 114.001 115.700 -0.026 0.000 2.604 232 S HA 0.321 4.791 4.470 -0.001 0.000 0.296 232 S C -0.587 174.177 174.600 0.273 0.000 1.097 232 S CA -0.720 57.561 58.200 0.134 0.000 0.883 232 S CB 1.655 65.005 63.200 0.251 0.000 1.081 232 S HN 0.595 nan 8.310 nan 0.000 0.448 233 R N 2.243 122.920 120.500 0.294 0.000 3.220 233 R HA 0.435 4.774 4.340 -0.001 0.000 0.324 233 R C -0.854 175.558 176.300 0.187 0.000 1.283 233 R CA 0.075 56.336 56.100 0.268 0.000 1.387 233 R CB 0.374 30.747 30.300 0.122 0.000 1.413 233 R HN 0.477 nan 8.270 nan 0.000 0.610 234 M N 1.017 120.700 119.600 0.138 0.000 1.980 234 M HA 0.177 4.657 4.480 -0.001 0.000 0.282 234 M C -0.815 175.236 176.300 -0.415 0.000 0.878 234 M CA -0.413 54.816 55.300 -0.119 0.000 0.900 234 M CB 1.155 33.719 32.600 -0.059 0.000 1.577 234 M HN 0.537 nan 8.290 nan 0.000 0.396 235 H N -0.191 118.676 119.070 -0.337 0.000 2.886 235 H HA -0.193 4.363 4.556 -0.001 0.000 0.294 235 H C -1.482 173.651 175.328 -0.324 0.000 1.246 235 H CA 1.002 56.871 56.048 -0.298 0.000 1.142 235 H CB -2.065 27.524 29.762 -0.287 0.000 1.358 235 H HN 0.552 nan 8.280 nan 0.000 0.406 236 Y N -0.488 119.849 120.300 0.062 0.000 2.806 236 Y HA 0.325 4.875 4.550 -0.001 0.000 0.364 236 Y C -1.810 174.102 175.900 0.021 0.000 1.101 236 Y CA -3.070 55.059 58.100 0.048 0.000 1.256 236 Y CB 0.171 38.657 38.460 0.044 0.000 1.363 236 Y HN 0.072 nan 8.280 nan 0.000 0.592 237 P HA -0.004 nan 4.420 nan 0.000 0.245 237 P C 0.933 178.282 177.300 0.082 0.000 1.347 237 P CA 0.484 63.628 63.100 0.074 0.000 1.314 237 P CB 0.295 32.024 31.700 0.049 0.000 1.679 238 G N 1.502 110.346 108.800 0.074 0.000 3.022 238 G HA2 0.431 4.391 3.960 -0.001 0.000 0.157 238 G HA3 0.431 4.391 3.960 -0.001 0.000 0.157 238 G C 0.517 175.427 174.900 0.017 0.000 1.691 238 G CA 0.440 45.568 45.100 0.047 0.000 1.079 238 G HN 0.455 nan 8.290 nan 0.000 0.549 239 A N -4.037 118.770 122.820 -0.021 0.000 3.134 239 A HA 0.443 4.763 4.320 -0.001 0.000 0.200 239 A C 1.643 179.175 177.584 -0.086 0.000 1.506 239 A CA 1.074 53.093 52.037 -0.030 0.000 1.391 239 A CB -1.055 17.944 19.000 -0.002 0.000 1.156 239 A HN 1.540 nan 8.150 nan 0.000 0.432 240 F N -0.000 119.853 119.950 -0.162 0.000 2.153 240 F HA 0.544 5.070 4.527 -0.001 0.000 0.276 240 F C 1.666 177.244 175.800 -0.370 0.000 1.340 240 F CA 1.620 59.416 58.000 -0.339 0.000 1.094 240 F CB -0.701 37.862 39.000 -0.730 0.000 0.964 240 F HN 0.499 nan 8.300 nan 0.000 0.522 241 T N -1.122 113.056 114.554 -0.628 0.000 4.898 241 T HA 0.248 4.598 4.350 -0.001 0.000 0.313 241 T C -1.485 173.043 174.700 -0.287 0.000 0.900 241 T CA -0.163 61.726 62.100 -0.351 0.000 0.811 241 T CB -1.298 67.438 68.868 -0.219 0.000 0.848 241 T HN 0.454 nan 8.240 nan 0.000 0.377 242 Y N 2.297 122.585 120.300 -0.020 0.000 2.845 242 Y HA 0.401 4.951 4.550 -0.001 0.000 0.385 242 Y C 1.112 176.963 175.900 -0.082 0.000 1.133 242 Y CA -1.462 56.614 58.100 -0.040 0.000 1.660 242 Y CB -0.870 37.569 38.460 -0.036 0.000 1.683 242 Y HN 0.307 nan 8.280 nan 0.000 0.503 243 S N 1.292 116.996 115.700 0.008 0.000 3.545 243 S HA -0.103 4.367 4.470 -0.001 0.000 0.421 243 S C -2.205 172.272 174.600 -0.206 0.000 1.160 243 S CA -0.963 57.182 58.200 -0.090 0.000 1.002 243 S CB 0.369 63.542 63.200 -0.044 0.000 0.703 243 S HN 0.298 nan 8.310 nan 0.000 0.505 244 P HA 0.424 nan 4.420 nan 0.000 0.339 244 P C 0.255 177.247 177.300 -0.513 0.000 1.413 244 P CA -0.106 62.648 63.100 -0.577 0.000 0.833 244 P CB 0.236 31.394 31.700 -0.903 0.000 2.004 245 T N -5.586 108.705 114.554 -0.439 0.000 2.648 245 T HA 0.426 4.776 4.350 -0.001 0.000 0.300 245 T C -2.960 171.818 174.700 0.130 0.000 1.751 245 T CA -0.969 61.090 62.100 -0.069 0.000 0.959 245 T CB 0.009 68.853 68.868 -0.040 0.000 1.888 245 T HN 0.226 nan 8.240 nan 0.000 0.480 246 P HA 0.567 nan 4.420 nan 0.000 0.285 246 P C 0.851 178.195 177.300 0.073 0.000 1.269 246 P CA -0.620 62.564 63.100 0.140 0.000 0.844 246 P CB 1.415 33.182 31.700 0.111 0.000 1.094 247 V N 0.946 120.897 119.914 0.062 0.000 2.490 247 V HA -0.176 3.944 4.120 -0.001 0.000 0.250 247 V C 1.680 177.788 176.094 0.024 0.000 1.061 247 V CA 3.080 65.401 62.300 0.036 0.000 1.064 247 V CB -0.665 31.176 31.823 0.031 0.000 0.670 247 V HN 0.993 nan 8.190 nan 0.000 0.461 248 T N -7.413 107.157 114.554 0.026 0.000 3.646 248 T HA 0.177 4.526 4.350 -0.001 0.000 0.213 248 T C 0.356 175.067 174.700 0.019 0.000 0.860 248 T CA 0.604 62.715 62.100 0.018 0.000 1.045 248 T CB 1.109 69.985 68.868 0.012 0.000 1.057 248 T HN 0.185 nan 8.240 nan 0.000 0.340 249 S N 0.692 116.402 115.700 0.017 0.000 4.557 249 S HA 0.508 4.978 4.470 -0.001 0.000 0.049 249 S C 0.394 175.000 174.600 0.008 0.000 0.861 249 S CA 0.237 58.446 58.200 0.015 0.000 0.874 249 S CB -0.358 62.849 63.200 0.012 0.000 0.553 249 S HN 1.743 nan 8.310 nan 0.000 0.787 250 G N 1.801 110.605 108.800 0.007 0.000 2.662 250 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.236 250 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.236 250 G C -0.226 174.676 174.900 0.003 0.000 1.212 250 G CA -0.162 44.939 45.100 0.002 0.000 0.968 250 G HN 0.589 nan 8.290 nan 0.000 0.576 251 I N 1.760 122.332 120.570 0.002 0.000 3.502 251 I HA 0.498 4.668 4.170 -0.001 0.000 0.302 251 I C 2.360 178.479 176.117 0.003 0.000 1.170 251 I CA 0.494 61.795 61.300 0.002 0.000 0.953 251 I CB 0.953 38.953 38.000 0.000 0.000 1.475 251 I HN 0.935 nan 8.210 nan 0.000 0.657 252 G N 1.383 110.184 108.800 0.002 0.000 2.863 252 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.217 252 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.217 252 G C 1.274 176.175 174.900 0.002 0.000 1.315 252 G CA 3.010 48.111 45.100 0.002 0.000 0.796 252 G HN 1.375 nan 8.290 nan 0.000 0.669 253 I N -1.845 118.726 120.570 0.001 0.000 4.068 253 I HA -0.013 4.156 4.170 -0.001 0.000 0.123 253 I C 2.665 178.782 176.117 0.001 0.000 0.404 253 I CA 1.598 62.899 61.300 0.001 0.000 1.250 253 I CB -1.845 36.156 38.000 0.002 0.000 1.109 253 I HN 2.409 nan 8.210 nan 0.000 0.187 254 G N -0.962 107.838 108.800 0.000 0.000 2.561 254 G HA2 0.063 4.022 3.960 -0.001 0.000 0.528 254 G HA3 0.063 4.022 3.960 -0.001 0.000 0.528 254 G C 0.687 175.587 174.900 -0.000 0.000 1.334 254 G CA 2.049 47.149 45.100 -0.000 0.000 0.911 254 G HN 2.782 nan 8.290 nan 0.000 0.538 255 M N -1.946 117.653 119.600 -0.001 0.000 7.319 255 M HA -0.324 4.156 4.480 -0.001 0.000 0.302 255 M C 1.325 177.625 176.300 -0.001 0.000 0.480 255 M CA 3.777 59.077 55.300 -0.001 0.000 1.311 255 M CB -1.728 30.871 32.600 -0.000 0.000 0.421 255 M HN 3.173 nan 8.290 nan 0.000 0.618 256 S N -0.619 115.081 115.700 -0.000 0.000 3.722 256 S HA 0.016 4.485 4.470 -0.001 0.000 0.687 256 S C -0.130 174.470 174.600 -0.000 0.000 1.930 256 S CA 1.357 59.557 58.200 0.000 0.000 2.028 256 S CB -1.303 61.898 63.200 0.001 0.000 0.336 256 S HN 2.418 nan 8.310 nan 0.000 1.368 257 A N 0.445 123.265 122.820 -0.000 0.000 2.458 257 A HA 0.574 4.894 4.320 -0.001 0.000 0.152 257 A C 0.610 178.194 177.584 -0.000 0.000 1.790 257 A CA 0.879 52.915 52.037 -0.001 0.000 1.327 257 A CB -0.184 18.816 19.000 -0.001 0.000 1.572 257 A HN 1.978 nan 8.150 nan 0.000 0.416 258 M N -2.527 117.074 119.600 0.001 0.000 7.319 258 M HA -0.034 4.446 4.480 -0.001 0.000 0.105 258 M C 0.052 176.353 176.300 0.002 0.000 0.480 258 M CA 0.989 56.290 55.300 0.002 0.000 1.311 258 M CB -1.156 31.444 32.600 0.001 0.000 0.421 258 M HN 1.514 nan 8.290 nan 0.000 0.582 259 G N 0.565 109.367 108.800 0.002 0.000 2.556 259 G HA2 0.639 4.598 3.960 -0.001 0.000 0.294 259 G HA3 0.639 4.598 3.960 -0.001 0.000 0.294 259 G C -1.161 173.740 174.900 0.002 0.000 1.516 259 G CA 0.806 45.907 45.100 0.002 0.000 0.824 259 G HN 1.712 nan 8.290 nan 0.000 0.535 260 S N 0.000 115.701 115.700 0.002 0.000 2.498 260 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 260 S CA 0.000 58.201 58.200 0.002 0.000 1.107 260 S CB 0.000 63.201 63.200 0.002 0.000 0.593 260 S HN 0.000 nan 8.310 nan 0.000 0.517