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 1t6d_1_A DATA FIRST_RESID 8 DATA SEQUENCE IXRVASIDIG SYSVRLTIAQ IKDGKLSIIL ERGRITSLGT KVKETGRLQE DATA SEQUENCE DRIEETIQVL KEYKKLIDEF KVERXKAVAT EAIRRAKNAE EFLERVKREV DATA SEQUENCE GLVVEVITPE QEGRYAYLAV AYSLKPEGEV XVVDQGGGST EYVFGKGYKV DATA SEQUENCE REVISLPIGI VNLTETFFKQ DPPTEEEVKR FFEFLEKELS KVKKPVDTIV DATA SEQUENCE GLGGTITTLA ALEYNVYPYD PQKVHGKVLT YGQIKKWFDT FKEIPSEERS DATA SEQUENCE KRFRQVEDRR AKVILAGIGI FLKTLEIFEK DXLIVSDWGL REGVLVSEXL DATA SEQUENCE KEN 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.131 176.117 0.024 0.000 1.063 8 I CA 0.000 61.314 61.300 0.023 0.000 1.566 8 I CB 0.000 38.012 38.000 0.019 0.000 1.214 11 V N -1.514 118.388 119.914 -0.020 0.000 3.040 11 V HA 1.054 5.175 4.120 0.002 0.000 0.312 11 V C -0.854 175.192 176.094 -0.081 0.000 1.115 11 V CA -0.772 61.501 62.300 -0.045 0.000 0.998 11 V CB 2.015 33.806 31.823 -0.053 0.000 1.042 11 V HN 0.975 nan 8.190 nan 0.000 0.433 12 A N 2.024 124.788 122.820 -0.094 0.000 2.539 12 A HA 1.007 5.328 4.320 0.002 0.000 0.296 12 A C -0.355 177.146 177.584 -0.139 0.000 1.073 12 A CA -0.045 51.912 52.037 -0.133 0.000 0.700 12 A CB 1.935 20.858 19.000 -0.128 0.000 1.296 12 A HN 2.240 nan 8.150 nan 0.000 0.405 13 S N 0.416 116.012 115.700 -0.173 0.000 2.548 13 S HA 0.851 5.322 4.470 0.002 0.000 0.286 13 S C -0.941 173.564 174.600 -0.157 0.000 1.098 13 S CA -0.540 57.556 58.200 -0.172 0.000 0.930 13 S CB 1.217 64.283 63.200 -0.223 0.000 1.070 13 S HN 0.674 nan 8.310 nan 0.000 0.480 14 I N 1.842 122.346 120.570 -0.111 0.000 2.466 14 I HA 0.410 4.581 4.170 0.002 0.000 0.289 14 I C -1.456 174.635 176.117 -0.044 0.000 1.026 14 I CA -0.437 60.832 61.300 -0.051 0.000 1.078 14 I CB 2.113 40.129 38.000 0.026 0.000 1.249 14 I HN 0.714 nan 8.210 nan 0.000 0.429 15 D N 7.754 128.139 120.400 -0.025 0.000 2.425 15 D HA 0.441 5.082 4.640 0.002 0.000 0.240 15 D C -0.815 175.504 176.300 0.032 0.000 1.080 15 D CA -0.235 53.754 54.000 -0.019 0.000 0.836 15 D CB 1.151 41.923 40.800 -0.046 0.000 1.125 15 D HN 0.296 nan 8.370 nan 0.000 0.525 16 I N 3.681 124.279 120.570 0.047 0.000 2.306 16 I HA 0.461 4.632 4.170 0.002 0.000 0.288 16 I C 1.085 177.234 176.117 0.053 0.000 1.036 16 I CA -0.547 60.795 61.300 0.070 0.000 1.221 16 I CB 1.507 39.580 38.000 0.121 0.000 1.385 16 I HN 0.334 nan 8.210 nan 0.000 0.472 17 G N 2.880 111.706 108.800 0.044 0.000 2.601 17 G HA2 0.293 4.254 3.960 0.002 0.000 0.317 17 G HA3 0.293 4.254 3.960 0.002 0.000 0.317 17 G C 0.490 175.413 174.900 0.038 0.000 1.246 17 G CA -0.397 44.731 45.100 0.047 0.000 1.012 17 G HN 0.490 nan 8.290 nan 0.000 0.494 18 S N -1.366 114.366 115.700 0.053 0.000 2.515 18 S HA -0.036 4.435 4.470 0.002 0.000 0.231 18 S C 1.144 175.811 174.600 0.112 0.000 0.987 18 S CA 0.845 59.071 58.200 0.045 0.000 0.936 18 S CB -0.167 63.055 63.200 0.036 0.000 0.766 18 S HN 0.565 nan 8.310 nan 0.000 0.528 19 Y N 1.868 122.154 120.300 -0.025 0.000 2.678 19 Y HA 0.314 4.865 4.550 0.001 0.000 0.274 19 Y C 0.697 176.588 175.900 -0.015 0.000 1.114 19 Y CA 0.365 58.452 58.100 -0.021 0.000 1.274 19 Y CB 0.093 38.543 38.460 -0.016 0.000 1.438 19 Y HN 0.212 nan 8.280 nan 0.000 0.493 20 S N 0.023 115.694 115.700 -0.048 0.000 2.634 20 S HA 0.743 5.214 4.470 0.002 0.000 0.296 20 S C -1.444 173.141 174.600 -0.024 0.000 1.104 20 S CA -0.687 57.427 58.200 -0.143 0.000 0.920 20 S CB 2.063 65.176 63.200 -0.146 0.000 1.111 20 S HN -0.067 nan 8.310 nan 0.000 0.493 21 V N 1.815 121.725 119.914 -0.006 0.000 2.384 21 V HA 0.568 4.689 4.120 0.002 0.000 0.287 21 V C -0.159 176.049 176.094 0.190 0.000 1.020 21 V CA -0.599 61.749 62.300 0.079 0.000 0.850 21 V CB 1.033 32.875 31.823 0.031 0.000 0.987 21 V HN 0.857 nan 8.190 nan 0.000 0.436 22 R N 3.779 124.365 120.500 0.142 0.000 2.599 22 R HA 0.730 5.071 4.340 0.002 0.000 0.295 22 R C -1.357 174.879 176.300 -0.107 0.000 0.963 22 R CA -0.867 55.255 56.100 0.036 0.000 0.883 22 R CB 2.459 32.738 30.300 -0.035 0.000 1.171 22 R HN 0.564 nan 8.270 nan 0.000 0.450 23 L N 0.932 121.905 121.223 -0.417 0.000 2.346 23 L HA 0.600 4.941 4.340 0.002 0.000 0.276 23 L C -1.106 175.521 176.870 -0.406 0.000 1.006 23 L CA 0.213 54.717 54.840 -0.560 0.000 0.817 23 L CB 2.405 43.755 42.059 -1.181 0.000 1.272 23 L HN 0.587 nan 8.230 nan 0.000 0.421 24 T N 5.926 120.284 114.554 -0.326 0.000 2.991 24 T HA 0.617 4.968 4.350 0.002 0.000 0.303 24 T C -0.571 173.966 174.700 -0.270 0.000 1.015 24 T CA -0.214 61.714 62.100 -0.288 0.000 1.007 24 T CB 1.030 69.734 68.868 -0.274 0.000 1.034 24 T HN 0.475 nan 8.240 nan 0.000 0.446 25 I N 2.256 122.665 120.570 -0.267 0.000 2.465 25 I HA 0.773 4.944 4.170 0.002 0.000 0.291 25 I C -0.022 176.001 176.117 -0.157 0.000 1.014 25 I CA -1.000 60.163 61.300 -0.230 0.000 1.093 25 I CB 1.805 39.607 38.000 -0.330 0.000 1.267 25 I HN 0.757 nan 8.210 nan 0.000 0.431 26 A N 5.620 128.376 122.820 -0.105 0.000 2.423 26 A HA 0.768 5.089 4.320 0.002 0.000 0.304 26 A C -1.046 176.538 177.584 -0.001 0.000 1.104 26 A CA -0.607 51.401 52.037 -0.050 0.000 0.757 26 A CB 1.874 20.831 19.000 -0.072 0.000 1.313 26 A HN 0.725 nan 8.150 nan 0.000 0.423 27 Q N 0.399 120.220 119.800 0.035 0.000 2.345 27 Q HA 0.739 5.080 4.340 0.002 0.000 0.268 27 Q C -1.591 174.440 176.000 0.052 0.000 1.054 27 Q CA -0.586 55.248 55.803 0.050 0.000 0.835 27 Q CB 1.592 30.370 28.738 0.067 0.000 1.339 27 Q HN 0.567 nan 8.270 nan 0.000 0.447 28 I N 2.528 123.125 120.570 0.046 0.000 2.377 28 I HA 0.339 4.510 4.170 0.002 0.000 0.282 28 I C -0.387 175.762 176.117 0.053 0.000 1.091 28 I CA -0.404 60.927 61.300 0.052 0.000 1.207 28 I CB 0.620 38.643 38.000 0.038 0.000 1.429 28 I HN 0.523 nan 8.210 nan 0.000 0.491 29 K N 5.470 125.907 120.400 0.061 0.000 2.270 29 K HA 0.225 4.546 4.320 0.002 0.000 0.255 29 K C -0.468 176.165 176.600 0.054 0.000 0.936 29 K CA -0.441 55.876 56.287 0.051 0.000 0.809 29 K CB 1.219 33.747 32.500 0.046 0.000 1.131 29 K HN 0.417 nan 8.250 nan 0.000 0.427 30 D N 2.730 123.155 120.400 0.043 0.000 2.708 30 D HA -0.171 4.470 4.640 0.002 0.000 0.236 30 D C 0.332 176.663 176.300 0.052 0.000 1.146 30 D CA 1.554 55.578 54.000 0.040 0.000 0.662 30 D CB -1.264 39.556 40.800 0.035 0.000 1.059 30 D HN 1.082 nan 8.370 nan 0.000 0.428 31 G N 0.287 109.123 108.800 0.060 0.000 2.356 31 G HA2 -0.336 3.625 3.960 0.002 0.000 0.296 31 G HA3 -0.336 3.625 3.960 0.002 0.000 0.296 31 G C 0.108 175.079 174.900 0.119 0.000 1.022 31 G CA 1.157 46.304 45.100 0.078 0.000 0.961 31 G HN 0.609 nan 8.290 nan 0.000 0.510 32 K N -0.649 119.830 120.400 0.132 0.000 2.525 32 K HA 0.566 4.887 4.320 0.002 0.000 0.254 32 K C -0.249 176.471 176.600 0.200 0.000 0.934 32 K CA -1.046 55.361 56.287 0.199 0.000 0.802 32 K CB 1.198 33.780 32.500 0.136 0.000 1.295 32 K HN 0.094 nan 8.250 nan 0.000 0.433 33 L N 3.631 125.033 121.223 0.298 0.000 2.281 33 L HA 0.354 4.695 4.340 0.002 0.000 0.285 33 L C -0.594 176.441 176.870 0.274 0.000 1.074 33 L CA -0.032 54.933 54.840 0.207 0.000 0.817 33 L CB 1.208 43.303 42.059 0.060 0.000 1.168 33 L HN 0.776 nan 8.230 nan 0.000 0.434 34 S N 4.777 120.589 115.700 0.188 0.000 2.571 34 S HA 0.532 5.003 4.470 0.002 0.000 0.284 34 S C -0.624 174.053 174.600 0.127 0.000 1.128 34 S CA -1.012 57.299 58.200 0.185 0.000 0.970 34 S CB 1.798 65.071 63.200 0.122 0.000 1.039 34 S HN 0.305 nan 8.310 nan 0.000 0.485 35 I N 3.985 124.639 120.570 0.140 0.000 2.517 35 I HA 0.141 4.312 4.170 0.002 0.000 0.285 35 I C 1.206 177.339 176.117 0.027 0.000 1.106 35 I CA -0.184 61.140 61.300 0.040 0.000 1.402 35 I CB 0.140 38.160 38.000 0.034 0.000 1.399 35 I HN 0.918 nan 8.210 nan 0.000 0.535 36 I N 4.482 125.050 120.570 -0.004 0.000 4.139 36 I HA 0.409 4.580 4.170 0.002 0.000 0.335 36 I C 0.137 176.237 176.117 -0.028 0.000 1.327 36 I CA 0.174 61.489 61.300 0.024 0.000 1.112 36 I CB 0.825 38.880 38.000 0.092 0.000 1.058 36 I HN 0.411 nan 8.210 nan 0.000 0.396 37 L N 1.343 122.488 121.223 -0.131 0.000 2.592 37 L HA 0.572 4.913 4.340 0.002 0.000 0.258 37 L C -1.939 174.791 176.870 -0.234 0.000 0.926 37 L CA -0.160 54.551 54.840 -0.214 0.000 0.885 37 L CB 2.495 44.278 42.059 -0.460 0.000 1.380 37 L HN 0.139 nan 8.230 nan 0.000 0.415 38 E N 4.366 124.446 120.200 -0.199 0.000 2.356 38 E HA 0.650 5.001 4.350 0.002 0.000 0.275 38 E C -1.552 174.925 176.600 -0.204 0.000 0.904 38 E CA -1.154 55.121 56.400 -0.209 0.000 0.757 38 E CB 2.676 32.293 29.700 -0.139 0.000 1.232 38 E HN 0.336 nan 8.360 nan 0.000 0.442 39 R N 0.501 120.845 120.500 -0.260 0.000 2.626 39 R HA 0.611 4.952 4.340 0.002 0.000 0.274 39 R C -0.828 175.403 176.300 -0.115 0.000 1.031 39 R CA -0.873 55.111 56.100 -0.192 0.000 0.898 39 R CB 2.206 32.329 30.300 -0.295 0.000 1.222 39 R HN 0.719 nan 8.270 nan 0.000 0.455 40 G N 1.534 110.342 108.800 0.013 0.000 2.591 40 G HA2 0.728 4.689 3.960 0.002 0.000 0.306 40 G HA3 0.728 4.689 3.960 0.002 0.000 0.306 40 G C -0.961 173.984 174.900 0.075 0.000 1.334 40 G CA -0.457 44.670 45.100 0.045 0.000 0.981 40 G HN 0.153 nan 8.290 nan 0.000 0.491 41 R N 1.421 121.952 120.500 0.050 0.000 2.515 41 R HA 0.271 4.612 4.340 0.002 0.000 0.278 41 R C -0.915 175.303 176.300 -0.136 0.000 1.107 41 R CA -0.700 55.381 56.100 -0.031 0.000 0.945 41 R CB 1.978 32.260 30.300 -0.030 0.000 1.219 41 R HN 0.549 nan 8.270 nan 0.000 0.434 42 I N 2.451 122.891 120.570 -0.216 0.000 2.396 42 I HA 0.119 4.290 4.170 0.002 0.000 0.289 42 I C 1.407 177.376 176.117 -0.245 0.000 1.056 42 I CA 0.264 61.334 61.300 -0.383 0.000 1.365 42 I CB 1.233 38.939 38.000 -0.489 0.000 1.407 42 I HN 0.717 nan 8.210 nan 0.000 0.509 43 T N -0.809 113.612 114.554 -0.221 0.000 3.041 43 T HA 0.066 4.417 4.350 0.002 0.000 0.276 43 T C 0.575 175.214 174.700 -0.102 0.000 0.948 43 T CA -0.107 61.913 62.100 -0.133 0.000 0.885 43 T CB 0.173 68.979 68.868 -0.104 0.000 1.175 43 T HN 0.479 nan 8.240 nan 0.000 0.529 44 S N 1.238 116.878 115.700 -0.100 0.000 3.484 44 S HA -0.140 4.331 4.470 0.002 0.000 0.384 44 S C 0.824 175.402 174.600 -0.038 0.000 0.932 44 S CA 0.484 58.680 58.200 -0.006 0.000 1.293 44 S CB -2.046 61.170 63.200 0.028 0.000 0.919 44 S HN 0.613 nan 8.310 nan 0.000 0.540 45 L N 0.383 121.565 121.223 -0.067 0.000 2.275 45 L HA -0.054 4.287 4.340 0.002 0.000 0.215 45 L C 2.249 179.050 176.870 -0.116 0.000 1.119 45 L CA 1.608 56.365 54.840 -0.137 0.000 0.790 45 L CB -0.520 41.417 42.059 -0.203 0.000 0.919 45 L HN 0.692 nan 8.230 nan 0.000 0.443 46 G N -1.155 107.613 108.800 -0.053 0.000 2.920 46 G HA2 -0.061 3.900 3.960 0.002 0.000 0.208 46 G HA3 -0.061 3.900 3.960 0.002 0.000 0.208 46 G C 0.605 175.487 174.900 -0.030 0.000 1.159 46 G CA -0.129 44.947 45.100 -0.040 0.000 0.784 46 G HN 0.217 nan 8.290 nan 0.000 0.535 47 T N 1.335 115.873 114.554 -0.027 0.000 2.905 47 T HA 0.120 4.471 4.350 0.002 0.000 0.299 47 T C 0.953 175.636 174.700 -0.028 0.000 1.024 47 T CA 0.411 62.500 62.100 -0.020 0.000 1.151 47 T CB 0.445 69.303 68.868 -0.017 0.000 0.987 47 T HN 0.493 nan 8.240 nan 0.000 0.535 48 K N 0.639 121.026 120.400 -0.021 0.000 3.281 48 K HA -0.212 4.109 4.320 0.002 0.000 0.308 48 K C 1.307 177.893 176.600 -0.025 0.000 1.218 48 K CA 0.473 56.747 56.287 -0.022 0.000 0.923 48 K CB -1.834 30.654 32.500 -0.021 0.000 1.222 48 K HN 0.439 nan 8.250 nan 0.000 0.440 49 V N 0.697 120.594 119.914 -0.030 0.000 2.594 49 V HA -0.282 3.839 4.120 0.002 0.000 0.253 49 V C 2.517 178.597 176.094 -0.022 0.000 1.069 49 V CA 2.284 64.565 62.300 -0.031 0.000 1.082 49 V CB -0.369 31.432 31.823 -0.036 0.000 0.680 49 V HN 0.384 nan 8.190 nan 0.000 0.469 50 K N 0.836 121.223 120.400 -0.021 0.000 2.001 50 K HA -0.222 4.099 4.320 0.002 0.000 0.208 50 K C 2.276 178.866 176.600 -0.017 0.000 1.048 50 K CA 1.871 58.147 56.287 -0.019 0.000 0.932 50 K CB -0.135 32.353 32.500 -0.020 0.000 0.715 50 K HN 0.739 nan 8.250 nan 0.000 0.437 51 E N -0.272 119.918 120.200 -0.017 0.000 2.107 51 E HA -0.132 4.219 4.350 0.002 0.000 0.191 51 E C 1.685 178.277 176.600 -0.014 0.000 0.982 51 E CA 1.646 58.037 56.400 -0.016 0.000 0.809 51 E CB -0.248 29.443 29.700 -0.015 0.000 0.756 51 E HN 0.411 nan 8.360 nan 0.000 0.459 52 T N -3.448 111.097 114.554 -0.015 0.000 3.037 52 T HA 0.306 4.657 4.350 0.002 0.000 0.252 52 T C 1.639 176.331 174.700 -0.013 0.000 1.073 52 T CA 0.476 62.568 62.100 -0.013 0.000 1.091 52 T CB 0.309 69.168 68.868 -0.015 0.000 0.935 52 T HN 0.464 nan 8.240 nan 0.000 0.488 53 G N 1.677 110.469 108.800 -0.015 0.000 2.160 53 G HA2 -0.235 3.726 3.960 0.002 0.000 0.251 53 G HA3 -0.235 3.726 3.960 0.002 0.000 0.251 53 G C 0.009 174.900 174.900 -0.014 0.000 1.008 53 G CA 0.160 45.252 45.100 -0.013 0.000 0.724 53 G HN 0.776 nan 8.290 nan 0.000 0.514 54 R N -1.289 119.199 120.500 -0.020 0.000 2.698 54 R HA 0.589 4.930 4.340 0.002 0.000 0.275 54 R C -0.050 176.225 176.300 -0.042 0.000 1.001 54 R CA -1.078 55.008 56.100 -0.024 0.000 0.896 54 R CB 1.365 31.656 30.300 -0.015 0.000 1.218 54 R HN 0.120 nan 8.270 nan 0.000 0.462 55 L N 2.950 124.137 121.223 -0.060 0.000 2.367 55 L HA 0.145 4.486 4.340 0.002 0.000 0.275 55 L C 0.273 177.099 176.870 -0.074 0.000 1.129 55 L CA -0.408 54.369 54.840 -0.105 0.000 0.839 55 L CB 0.579 42.525 42.059 -0.189 0.000 1.133 55 L HN 0.286 nan 8.230 nan 0.000 0.453 56 Q N 2.632 122.388 119.800 -0.073 0.000 2.314 56 Q HA 0.038 4.379 4.340 0.002 0.000 0.258 56 Q C 0.867 176.843 176.000 -0.040 0.000 0.954 56 Q CA -0.216 55.559 55.803 -0.047 0.000 0.890 56 Q CB 1.164 29.878 28.738 -0.041 0.000 1.210 56 Q HN 0.453 nan 8.270 nan 0.000 0.410 57 E N 2.038 122.228 120.200 -0.018 0.000 2.130 57 E HA -0.215 4.136 4.350 0.002 0.000 0.196 57 E C 1.222 177.819 176.600 -0.004 0.000 0.998 57 E CA 1.572 57.971 56.400 -0.002 0.000 0.806 57 E CB 0.110 29.812 29.700 0.003 0.000 0.738 57 E HN 0.703 nan 8.360 nan 0.000 0.459 58 D N 0.225 120.617 120.400 -0.014 0.000 2.144 58 D HA -0.169 4.472 4.640 0.002 0.000 0.200 58 D C 1.669 177.954 176.300 -0.024 0.000 0.978 58 D CA 0.704 54.695 54.000 -0.016 0.000 0.833 58 D CB -0.214 40.576 40.800 -0.017 0.000 0.961 58 D HN -0.003 nan 8.370 nan 0.000 0.470 59 R N 0.527 121.002 120.500 -0.040 0.000 2.090 59 R HA 0.114 4.455 4.340 0.002 0.000 0.228 59 R C 2.669 178.933 176.300 -0.061 0.000 1.110 59 R CA 0.260 56.323 56.100 -0.062 0.000 0.973 59 R CB -0.784 29.463 30.300 -0.088 0.000 0.869 59 R HN 0.384 nan 8.270 nan 0.000 0.440 60 I N 1.148 121.691 120.570 -0.046 0.000 2.179 60 I HA -0.225 3.946 4.170 0.002 0.000 0.242 60 I C 2.212 178.396 176.117 0.113 0.000 1.088 60 I CA 1.207 62.535 61.300 0.046 0.000 1.357 60 I CB -0.254 37.807 38.000 0.102 0.000 1.051 60 I HN 0.057 nan 8.210 nan 0.000 0.409 61 E N 0.643 120.874 120.200 0.052 0.000 2.085 61 E HA -0.272 4.079 4.350 0.002 0.000 0.194 61 E C 1.985 178.592 176.600 0.012 0.000 0.994 61 E CA 1.257 57.676 56.400 0.033 0.000 0.801 61 E CB -0.292 29.415 29.700 0.011 0.000 0.743 61 E HN 0.521 nan 8.360 nan 0.000 0.453 62 E N 0.027 120.224 120.200 -0.005 0.000 2.072 62 E HA -0.121 4.230 4.350 0.002 0.000 0.191 62 E C 1.882 178.459 176.600 -0.038 0.000 0.985 62 E CA 1.426 57.808 56.400 -0.031 0.000 0.801 62 E CB 0.136 29.809 29.700 -0.045 0.000 0.750 62 E HN 0.139 nan 8.360 nan 0.000 0.452 63 T N 1.431 115.983 114.554 -0.003 0.000 2.684 63 T HA -0.161 4.190 4.350 0.002 0.000 0.267 63 T C 1.910 176.623 174.700 0.023 0.000 1.036 63 T CA 1.319 63.432 62.100 0.022 0.000 1.148 63 T CB -0.201 68.738 68.868 0.118 0.000 0.863 63 T HN 0.185 nan 8.240 nan 0.000 0.436 64 I N 0.931 121.541 120.570 0.067 0.000 2.226 64 I HA -0.193 3.978 4.170 0.002 0.000 0.245 64 I C 2.862 178.946 176.117 -0.055 0.000 1.100 64 I CA 1.085 62.386 61.300 0.002 0.000 1.374 64 I CB -0.371 37.635 38.000 0.010 0.000 1.057 64 I HN 0.186 nan 8.210 nan 0.000 0.413 65 Q N 0.232 119.999 119.800 -0.056 0.000 2.124 65 Q HA -0.122 4.220 4.340 0.002 0.000 0.202 65 Q C 2.493 178.409 176.000 -0.139 0.000 0.977 65 Q CA 1.289 57.046 55.803 -0.077 0.000 0.850 65 Q CB -0.511 28.191 28.738 -0.060 0.000 0.901 65 Q HN 0.406 nan 8.270 nan 0.000 0.429 66 V N 1.115 120.909 119.914 -0.200 0.000 2.427 66 V HA -0.211 3.910 4.120 0.002 0.000 0.248 66 V C 2.384 178.153 176.094 -0.543 0.000 1.051 66 V CA 1.167 63.230 62.300 -0.396 0.000 1.048 66 V CB -0.527 31.029 31.823 -0.446 0.000 0.666 66 V HN 0.254 nan 8.190 nan 0.000 0.456 67 L N -0.552 120.479 121.223 -0.319 0.000 2.093 67 L HA -0.169 4.172 4.340 0.002 0.000 0.208 67 L C 2.589 179.396 176.870 -0.106 0.000 1.085 67 L CA 1.570 56.290 54.840 -0.199 0.000 0.755 67 L CB -0.570 41.432 42.059 -0.095 0.000 0.904 67 L HN 0.288 nan 8.230 nan 0.000 0.435 68 K N 0.006 120.347 120.400 -0.098 0.000 2.057 68 K HA -0.184 4.137 4.320 0.002 0.000 0.207 68 K C 1.964 178.548 176.600 -0.026 0.000 1.049 68 K CA 1.323 57.580 56.287 -0.049 0.000 0.931 68 K CB -0.102 32.370 32.500 -0.046 0.000 0.714 68 K HN 0.372 nan 8.250 nan 0.000 0.440 69 E N 0.005 120.167 120.200 -0.065 0.000 2.038 69 E HA -0.200 4.151 4.350 0.002 0.000 0.195 69 E C 1.996 178.676 176.600 0.134 0.000 1.000 69 E CA 1.317 57.717 56.400 -0.000 0.000 0.803 69 E CB -0.142 29.526 29.700 -0.053 0.000 0.750 69 E HN 0.297 nan 8.360 nan 0.000 0.448 70 Y N 0.992 121.271 120.300 -0.034 0.000 2.224 70 Y HA -0.173 4.378 4.550 0.002 0.000 0.289 70 Y C 2.332 178.206 175.900 -0.044 0.000 1.146 70 Y CA 1.006 59.076 58.100 -0.050 0.000 1.182 70 Y CB -0.643 37.781 38.460 -0.059 0.000 0.983 70 Y HN -0.047 nan 8.280 nan 0.000 0.524 71 K N 1.029 121.507 120.400 0.130 0.000 2.097 71 K HA -0.128 4.193 4.320 0.002 0.000 0.206 71 K C 1.842 178.476 176.600 0.057 0.000 1.049 71 K CA 1.413 57.738 56.287 0.064 0.000 0.933 71 K CB -0.149 32.369 32.500 0.031 0.000 0.717 71 K HN 0.162 nan 8.250 nan 0.000 0.442 72 K N 0.052 120.490 120.400 0.063 0.000 2.057 72 K HA -0.072 4.249 4.320 0.002 0.000 0.207 72 K C 2.100 178.754 176.600 0.089 0.000 1.049 72 K CA 1.519 57.844 56.287 0.064 0.000 0.931 72 K CB -0.224 32.310 32.500 0.057 0.000 0.714 72 K HN 0.125 nan 8.250 nan 0.000 0.440 73 L N 0.882 122.160 121.223 0.092 0.000 2.046 73 L HA -0.192 4.149 4.340 0.002 0.000 0.208 73 L C 2.363 179.288 176.870 0.090 0.000 1.077 73 L CA 1.124 56.019 54.840 0.091 0.000 0.747 73 L CB -0.389 41.659 42.059 -0.019 0.000 0.896 73 L HN 0.182 nan 8.230 nan 0.000 0.432 74 I N -0.264 120.325 120.570 0.033 0.000 2.179 74 I HA -0.294 3.877 4.170 0.002 0.000 0.242 74 I C 2.075 178.245 176.117 0.088 0.000 1.088 74 I CA 1.244 62.560 61.300 0.027 0.000 1.357 74 I CB -0.394 37.606 38.000 0.001 0.000 1.051 74 I HN 0.283 nan 8.210 nan 0.000 0.409 75 D N 0.420 120.867 120.400 0.078 0.000 2.144 75 D HA -0.206 4.435 4.640 0.002 0.000 0.200 75 D C 1.968 178.323 176.300 0.092 0.000 0.978 75 D CA 1.057 55.099 54.000 0.069 0.000 0.833 75 D CB -0.223 40.605 40.800 0.047 0.000 0.961 75 D HN 0.426 nan 8.370 nan 0.000 0.470 76 E N -0.176 120.104 120.200 0.133 0.000 2.038 76 E HA -0.180 4.172 4.350 0.002 0.000 0.195 76 E C 1.386 178.058 176.600 0.120 0.000 1.000 76 E CA 0.826 57.302 56.400 0.128 0.000 0.803 76 E CB -0.133 29.680 29.700 0.188 0.000 0.750 76 E HN 0.138 nan 8.360 nan 0.000 0.448 77 F N 1.091 121.034 119.950 -0.010 0.000 2.771 77 F HA 0.132 4.660 4.527 0.001 0.000 0.299 77 F C 0.269 176.062 175.800 -0.013 0.000 1.177 77 F CA 0.672 58.663 58.000 -0.014 0.000 1.450 77 F CB -0.155 38.832 39.000 -0.022 0.000 1.114 77 F HN -0.073 nan 8.300 nan 0.000 0.587 78 K N 0.168 120.645 120.400 0.128 0.000 3.689 78 K HA -0.168 4.153 4.320 0.002 0.000 0.276 78 K C -0.545 176.098 176.600 0.072 0.000 0.932 78 K CA -0.136 56.192 56.287 0.069 0.000 0.758 78 K CB -1.729 30.788 32.500 0.028 0.000 1.500 78 K HN -0.014 nan 8.250 nan 0.000 0.448 79 V N 1.657 121.616 119.914 0.076 0.000 2.555 79 V HA -0.028 4.093 4.120 0.002 0.000 0.286 79 V C 1.715 177.824 176.094 0.026 0.000 1.044 79 V CA 0.117 62.446 62.300 0.048 0.000 1.026 79 V CB 1.300 33.137 31.823 0.024 0.000 0.981 79 V HN 0.424 nan 8.190 nan 0.000 0.480 80 E N 3.815 124.026 120.200 0.019 0.000 2.230 80 E HA 0.064 4.415 4.350 0.002 0.000 0.192 80 E C 0.539 177.142 176.600 0.006 0.000 0.987 80 E CA 0.597 57.004 56.400 0.013 0.000 0.841 80 E CB 0.375 30.083 29.700 0.013 0.000 0.783 80 E HN 0.601 nan 8.360 nan 0.000 0.481 84 A N 2.850 125.641 122.820 -0.049 0.000 2.331 84 A HA 0.799 5.120 4.320 0.002 0.000 0.320 84 A C -0.735 176.832 177.584 -0.029 0.000 1.138 84 A CA -0.206 51.808 52.037 -0.039 0.000 0.790 84 A CB 0.990 19.981 19.000 -0.015 0.000 1.206 84 A HN 1.088 nan 8.150 nan 0.000 0.470 85 V N -1.050 118.844 119.914 -0.034 0.000 3.001 85 V HA 1.016 5.137 4.120 0.002 0.000 0.314 85 V C -0.121 175.987 176.094 0.024 0.000 1.099 85 V CA -0.413 61.882 62.300 -0.008 0.000 0.989 85 V CB 1.377 33.173 31.823 -0.045 0.000 1.040 85 V HN 1.914 nan 8.190 nan 0.000 0.434 86 A N 1.119 123.969 122.820 0.050 0.000 2.435 86 A HA 0.821 5.142 4.320 0.002 0.000 0.304 86 A C -0.116 177.504 177.584 0.060 0.000 1.064 86 A CA -0.185 51.894 52.037 0.068 0.000 0.727 86 A CB 1.724 20.791 19.000 0.111 0.000 1.284 86 A HN 1.454 nan 8.150 nan 0.000 0.415 87 T N -0.395 114.191 114.554 0.052 0.000 2.926 87 T HA 0.143 4.494 4.350 0.002 0.000 0.307 87 T C 1.191 175.919 174.700 0.047 0.000 1.059 87 T CA 0.607 62.735 62.100 0.047 0.000 1.122 87 T CB 0.574 69.465 68.868 0.039 0.000 0.972 87 T HN 0.738 nan 8.240 nan 0.000 0.545 88 E N 3.095 123.323 120.200 0.047 0.000 2.171 88 E HA -0.117 4.234 4.350 0.002 0.000 0.197 88 E C 2.150 178.770 176.600 0.033 0.000 0.997 88 E CA 1.721 58.147 56.400 0.043 0.000 0.810 88 E CB -0.618 29.108 29.700 0.043 0.000 0.738 88 E HN 0.788 nan 8.360 nan 0.000 0.467 89 A N 0.706 123.542 122.820 0.027 0.000 1.971 89 A HA -0.253 4.068 4.320 0.002 0.000 0.222 89 A C 2.189 179.776 177.584 0.006 0.000 1.182 89 A CA 1.820 53.866 52.037 0.015 0.000 0.649 89 A CB -0.911 18.096 19.000 0.011 0.000 0.818 89 A HN 0.430 nan 8.150 nan 0.000 0.458 90 I N -1.003 119.571 120.570 0.007 0.000 2.700 90 I HA -0.217 3.954 4.170 0.002 0.000 0.261 90 I C 2.228 178.352 176.117 0.011 0.000 1.219 90 I CA 0.656 61.953 61.300 -0.005 0.000 1.463 90 I CB -0.364 37.643 38.000 0.013 0.000 1.092 90 I HN 0.200 nan 8.210 nan 0.000 0.452 91 R N 0.940 121.453 120.500 0.023 0.000 2.237 91 R HA -0.084 4.257 4.340 0.002 0.000 0.219 91 R C 1.914 178.223 176.300 0.016 0.000 1.080 91 R CA 0.715 56.830 56.100 0.026 0.000 0.995 91 R CB -0.525 29.793 30.300 0.029 0.000 0.875 91 R HN 0.248 nan 8.270 nan 0.000 0.462 92 R N 0.201 120.705 120.500 0.007 0.000 2.307 92 R HA 0.130 4.471 4.340 0.002 0.000 0.199 92 R C 0.262 176.559 176.300 -0.004 0.000 1.000 92 R CA 0.436 56.537 56.100 0.001 0.000 1.023 92 R CB 0.075 30.374 30.300 -0.003 0.000 0.908 92 R HN 0.054 nan 8.270 nan 0.000 0.473 93 A N 0.337 123.154 122.820 -0.005 0.000 2.288 93 A HA 0.262 4.583 4.320 0.002 0.000 0.320 93 A C 0.669 178.256 177.584 0.006 0.000 1.217 93 A CA -0.619 51.412 52.037 -0.009 0.000 0.840 93 A CB 0.885 19.867 19.000 -0.030 0.000 1.179 93 A HN 0.176 nan 8.150 nan 0.000 0.504 94 K N 1.862 122.266 120.400 0.006 0.000 2.360 94 K HA -0.133 4.188 4.320 0.002 0.000 0.201 94 K C 0.688 177.302 176.600 0.023 0.000 1.046 94 K CA 1.727 58.022 56.287 0.014 0.000 0.945 94 K CB 0.030 32.536 32.500 0.010 0.000 0.750 94 K HN 0.815 nan 8.250 nan 0.000 0.464 95 N N -0.250 118.465 118.700 0.025 0.000 2.279 95 N HA 0.055 4.796 4.740 0.002 0.000 0.226 95 N C 0.901 176.460 175.510 0.081 0.000 1.126 95 N CA 0.411 53.488 53.050 0.045 0.000 0.846 95 N CB 0.533 39.043 38.487 0.039 0.000 1.050 95 N HN 0.107 nan 8.380 nan 0.000 0.502 96 A N 1.473 124.337 122.820 0.073 0.000 1.883 96 A HA -0.155 4.166 4.320 0.002 0.000 0.217 96 A C 2.043 179.723 177.584 0.160 0.000 1.186 96 A CA 1.198 53.306 52.037 0.119 0.000 0.624 96 A CB -0.303 18.745 19.000 0.080 0.000 0.822 96 A HN 0.214 nan 8.150 nan 0.000 0.444 97 E N -0.076 120.182 120.200 0.096 0.000 2.110 97 E HA -0.182 4.169 4.350 0.002 0.000 0.193 97 E C 1.899 178.536 176.600 0.063 0.000 0.988 97 E CA 1.463 57.905 56.400 0.070 0.000 0.804 97 E CB -0.327 29.399 29.700 0.043 0.000 0.745 97 E HN 0.730 nan 8.360 nan 0.000 0.458 98 E N 0.185 120.431 120.200 0.078 0.000 2.106 98 E HA -0.125 4.226 4.350 0.002 0.000 0.192 98 E C 1.686 178.337 176.600 0.085 0.000 0.984 98 E CA 0.583 57.022 56.400 0.064 0.000 0.806 98 E CB -0.350 29.389 29.700 0.065 0.000 0.750 98 E HN 0.213 nan 8.360 nan 0.000 0.458 99 F N 0.881 120.828 119.950 -0.004 0.000 2.102 99 F HA -0.129 4.399 4.527 0.002 0.000 0.298 99 F C 1.647 177.443 175.800 -0.007 0.000 1.105 99 F CA 1.314 59.309 58.000 -0.007 0.000 1.239 99 F CB -0.248 38.748 39.000 -0.007 0.000 0.991 99 F HN -0.054 nan 8.300 nan 0.000 0.474 100 L N -0.051 121.093 121.223 -0.132 0.000 2.046 100 L HA -0.197 4.144 4.340 0.002 0.000 0.208 100 L C 2.463 179.207 176.870 -0.210 0.000 1.077 100 L CA 1.711 56.409 54.840 -0.236 0.000 0.747 100 L CB -0.838 41.202 42.059 -0.032 0.000 0.896 100 L HN 0.147 nan 8.230 nan 0.000 0.432 101 E N 0.511 120.643 120.200 -0.114 0.000 2.077 101 E HA -0.188 4.163 4.350 0.002 0.000 0.193 101 E C 2.297 178.826 176.600 -0.119 0.000 0.989 101 E CA 1.273 57.621 56.400 -0.087 0.000 0.800 101 E CB 0.004 29.680 29.700 -0.040 0.000 0.746 101 E HN 0.191 nan 8.360 nan 0.000 0.452 102 R N -0.499 119.915 120.500 -0.144 0.000 2.105 102 R HA -0.107 4.234 4.340 0.002 0.000 0.239 102 R C 2.317 178.500 176.300 -0.195 0.000 1.135 102 R CA 1.381 57.398 56.100 -0.139 0.000 0.967 102 R CB -0.396 29.839 30.300 -0.108 0.000 0.861 102 R HN 0.133 nan 8.270 nan 0.000 0.442 103 V N 1.404 121.118 119.914 -0.333 0.000 2.407 103 V HA -0.263 3.858 4.120 0.002 0.000 0.248 103 V C 2.438 178.425 176.094 -0.178 0.000 1.055 103 V CA 1.662 63.775 62.300 -0.311 0.000 1.049 103 V CB -0.460 31.086 31.823 -0.461 0.000 0.662 103 V HN 0.332 nan 8.190 nan 0.000 0.455 104 K N 0.140 120.449 120.400 -0.151 0.000 2.002 104 K HA -0.183 4.138 4.320 0.002 0.000 0.209 104 K C 2.426 178.984 176.600 -0.071 0.000 1.048 104 K CA 1.551 57.782 56.287 -0.093 0.000 0.930 104 K CB -0.093 32.362 32.500 -0.075 0.000 0.714 104 K HN 0.374 nan 8.250 nan 0.000 0.438 105 R N 0.376 120.834 120.500 -0.070 0.000 2.066 105 R HA -0.093 4.248 4.340 0.002 0.000 0.232 105 R C 2.273 178.543 176.300 -0.049 0.000 1.131 105 R CA 1.691 57.761 56.100 -0.051 0.000 0.955 105 R CB -0.137 30.137 30.300 -0.044 0.000 0.851 105 R HN 0.352 nan 8.270 nan 0.000 0.432 106 E N -0.042 120.122 120.200 -0.061 0.000 2.158 106 E HA -0.063 4.289 4.350 0.002 0.000 0.191 106 E C 1.702 178.272 176.600 -0.050 0.000 0.982 106 E CA 0.890 57.259 56.400 -0.052 0.000 0.823 106 E CB 0.403 30.070 29.700 -0.056 0.000 0.766 106 E HN 0.103 nan 8.360 nan 0.000 0.468 107 V N -1.064 118.812 119.914 -0.063 0.000 3.379 107 V HA 0.223 4.344 4.120 0.002 0.000 0.249 107 V C 1.351 177.422 176.094 -0.038 0.000 1.184 107 V CA 0.671 62.940 62.300 -0.051 0.000 1.106 107 V CB 0.683 32.467 31.823 -0.065 0.000 0.826 107 V HN 0.399 nan 8.190 nan 0.000 0.465 108 G N 1.052 109.825 108.800 -0.045 0.000 2.130 108 G HA2 -0.196 3.765 3.960 0.002 0.000 0.216 108 G HA3 -0.196 3.765 3.960 0.002 0.000 0.216 108 G C -0.153 174.727 174.900 -0.033 0.000 0.999 108 G CA 0.058 45.138 45.100 -0.033 0.000 0.686 108 G HN 0.401 nan 8.290 nan 0.000 0.515 109 L N 0.452 121.647 121.223 -0.047 0.000 2.322 109 L HA 0.618 4.959 4.340 0.002 0.000 0.281 109 L C 0.312 177.150 176.870 -0.053 0.000 1.014 109 L CA -1.257 53.557 54.840 -0.043 0.000 0.815 109 L CB 2.154 44.188 42.059 -0.043 0.000 1.247 109 L HN -0.094 nan 8.230 nan 0.000 0.421 110 V N 4.502 124.394 119.914 -0.036 0.000 2.304 110 V HA 0.162 4.283 4.120 0.002 0.000 0.262 110 V C 0.306 176.385 176.094 -0.024 0.000 1.061 110 V CA -0.472 61.809 62.300 -0.032 0.000 0.872 110 V CB 1.304 33.117 31.823 -0.017 0.000 1.077 110 V HN 0.422 nan 8.190 nan 0.000 0.480 111 V N 4.782 124.675 119.914 -0.034 0.000 2.488 111 V HA 0.240 4.361 4.120 0.002 0.000 0.277 111 V C 0.411 176.512 176.094 0.013 0.000 1.046 111 V CA -0.287 62.006 62.300 -0.011 0.000 0.986 111 V CB 1.415 33.229 31.823 -0.015 0.000 0.989 111 V HN 0.926 nan 8.190 nan 0.000 0.475 112 E N 4.132 124.348 120.200 0.027 0.000 2.156 112 E HA 0.412 4.763 4.350 0.002 0.000 0.279 112 E C -1.188 175.447 176.600 0.058 0.000 0.965 112 E CA -0.673 55.753 56.400 0.045 0.000 0.789 112 E CB 1.772 31.507 29.700 0.058 0.000 1.098 112 E HN 0.491 nan 8.360 nan 0.000 0.397 113 V N 7.444 127.395 119.914 0.062 0.000 2.370 113 V HA 0.131 4.252 4.120 0.002 0.000 0.257 113 V C 0.624 176.760 176.094 0.070 0.000 1.064 113 V CA -0.258 62.083 62.300 0.068 0.000 0.975 113 V CB -0.481 31.382 31.823 0.067 0.000 1.067 113 V HN 0.565 nan 8.190 nan 0.000 0.485 114 I N 2.858 123.477 120.570 0.082 0.000 2.662 114 I HA 0.615 4.786 4.170 0.002 0.000 0.291 114 I C 0.776 176.941 176.117 0.081 0.000 1.046 114 I CA -0.268 61.092 61.300 0.099 0.000 1.361 114 I CB 1.441 39.534 38.000 0.155 0.000 1.429 114 I HN 0.593 nan 8.210 nan 0.000 0.558 115 T N 1.051 115.649 114.554 0.073 0.000 2.874 115 T HA 0.390 4.741 4.350 0.002 0.000 0.281 115 T C -1.899 172.840 174.700 0.066 0.000 0.994 115 T CA -1.648 60.488 62.100 0.060 0.000 1.015 115 T CB 1.271 70.167 68.868 0.047 0.000 1.028 115 T HN 0.468 nan 8.240 nan 0.000 0.523 116 P HA -0.073 nan 4.420 nan 0.000 0.216 116 P C 1.221 178.559 177.300 0.062 0.000 1.150 116 P CA 1.004 64.142 63.100 0.063 0.000 0.837 116 P CB 0.044 31.780 31.700 0.061 0.000 0.786 117 E N -0.516 119.716 120.200 0.052 0.000 2.077 117 E HA -0.194 4.157 4.350 0.002 0.000 0.193 117 E C 2.140 178.751 176.600 0.019 0.000 0.989 117 E CA 1.270 57.693 56.400 0.038 0.000 0.800 117 E CB -0.816 28.902 29.700 0.029 0.000 0.746 117 E HN 0.395 nan 8.360 nan 0.000 0.452 118 Q N 0.247 120.061 119.800 0.024 0.000 2.079 118 Q HA -0.133 4.208 4.340 0.002 0.000 0.200 118 Q C 2.098 178.141 176.000 0.071 0.000 0.974 118 Q CA 1.213 57.011 55.803 -0.009 0.000 0.840 118 Q CB -0.078 28.688 28.738 0.046 0.000 0.898 118 Q HN 0.380 nan 8.270 nan 0.000 0.430 119 E N 0.114 120.400 120.200 0.144 0.000 2.058 119 E HA -0.190 4.161 4.350 0.002 0.000 0.194 119 E C 2.077 178.769 176.600 0.154 0.000 0.997 119 E CA 1.040 57.555 56.400 0.191 0.000 0.801 119 E CB -0.321 29.452 29.700 0.121 0.000 0.746 119 E HN 0.473 nan 8.360 nan 0.000 0.450 120 G N 1.240 110.097 108.800 0.095 0.000 2.440 120 G HA2 -0.302 3.659 3.960 0.002 0.000 0.218 120 G HA3 -0.302 3.659 3.960 0.002 0.000 0.218 120 G C 1.562 176.522 174.900 0.101 0.000 1.154 120 G CA 0.731 45.882 45.100 0.085 0.000 0.767 120 G HN 0.105 nan 8.290 nan 0.000 0.552 121 R N -1.064 119.458 120.500 0.037 0.000 2.081 121 R HA -0.061 4.280 4.340 0.002 0.000 0.235 121 R C 2.375 178.714 176.300 0.064 0.000 1.131 121 R CA 1.329 57.423 56.100 -0.011 0.000 0.960 121 R CB -0.465 29.741 30.300 -0.157 0.000 0.856 121 R HN 0.436 nan 8.270 nan 0.000 0.436 122 Y N 0.413 120.763 120.300 0.083 0.000 2.181 122 Y HA -0.174 4.377 4.550 0.002 0.000 0.288 122 Y C 2.467 178.418 175.900 0.085 0.000 1.146 122 Y CA 1.157 59.300 58.100 0.072 0.000 1.164 122 Y CB -0.595 37.885 38.460 0.033 0.000 0.982 122 Y HN 0.126 nan 8.280 nan 0.000 0.515 123 A N -1.020 121.948 122.820 0.246 0.000 1.898 123 A HA -0.247 4.074 4.320 0.002 0.000 0.216 123 A C 2.089 179.774 177.584 0.168 0.000 1.181 123 A CA 1.583 53.722 52.037 0.169 0.000 0.620 123 A CB -1.326 17.748 19.000 0.123 0.000 0.819 123 A HN 0.558 nan 8.150 nan 0.000 0.442 124 Y N 0.111 120.447 120.300 0.060 0.000 2.181 124 Y HA -0.144 4.407 4.550 0.002 0.000 0.288 124 Y C 2.032 177.951 175.900 0.031 0.000 1.146 124 Y CA 1.627 59.743 58.100 0.028 0.000 1.164 124 Y CB -0.246 38.220 38.460 0.010 0.000 0.982 124 Y HN 0.235 nan 8.280 nan 0.000 0.515 125 L N -0.484 120.918 121.223 0.298 0.000 2.012 125 L HA -0.287 4.054 4.340 0.002 0.000 0.210 125 L C 2.601 179.569 176.870 0.163 0.000 1.073 125 L CA 1.608 56.584 54.840 0.227 0.000 0.748 125 L CB -0.833 41.383 42.059 0.261 0.000 0.891 125 L HN 0.419 nan 8.230 nan 0.000 0.431 126 A N -0.963 121.977 122.820 0.201 0.000 1.933 126 A HA -0.168 4.153 4.320 0.002 0.000 0.218 126 A C 2.192 179.953 177.584 0.294 0.000 1.175 126 A CA 1.827 54.053 52.037 0.316 0.000 0.628 126 A CB -0.739 18.426 19.000 0.275 0.000 0.814 126 A HN 0.302 nan 8.150 nan 0.000 0.444 127 V N -0.256 119.705 119.914 0.079 0.000 2.307 127 V HA -0.212 3.909 4.120 0.002 0.000 0.245 127 V C 3.071 179.052 176.094 -0.189 0.000 1.045 127 V CA 1.824 64.090 62.300 -0.057 0.000 1.024 127 V CB -1.247 30.448 31.823 -0.214 0.000 0.651 127 V HN 0.615 nan 8.190 nan 0.000 0.449 128 A N -0.849 121.750 122.820 -0.368 0.000 1.917 128 A HA -0.315 4.006 4.320 0.002 0.000 0.219 128 A C 2.180 179.505 177.584 -0.433 0.000 1.182 128 A CA 2.424 54.135 52.037 -0.544 0.000 0.633 128 A CB -0.826 17.659 19.000 -0.857 0.000 0.819 128 A HN 0.673 nan 8.150 nan 0.000 0.448 129 Y N 1.360 121.472 120.300 -0.312 0.000 2.220 129 Y HA -0.143 4.408 4.550 0.002 0.000 0.291 129 Y C 2.738 178.624 175.900 -0.024 0.000 1.129 129 Y CA 1.984 60.085 58.100 0.002 0.000 1.161 129 Y CB -0.086 38.504 38.460 0.216 0.000 0.997 129 Y HN 0.408 nan 8.280 nan 0.000 0.522 130 S N -1.563 114.157 115.700 0.034 0.000 2.524 130 S HA 0.115 4.586 4.470 0.002 0.000 0.216 130 S C 1.259 175.809 174.600 -0.083 0.000 0.987 130 S CA 0.643 58.744 58.200 -0.165 0.000 0.909 130 S CB -0.019 62.973 63.200 -0.348 0.000 0.781 130 S HN 0.476 nan 8.310 nan 0.000 0.521 131 L N -0.555 120.605 121.223 -0.105 0.000 2.885 131 L HA 0.390 4.731 4.340 0.002 0.000 0.251 131 L C -0.223 176.563 176.870 -0.141 0.000 1.071 131 L CA -0.297 54.461 54.840 -0.137 0.000 0.956 131 L CB 0.099 42.055 42.059 -0.172 0.000 1.483 131 L HN 0.067 nan 8.230 nan 0.000 0.525 132 K N 0.717 121.025 120.400 -0.153 0.000 3.393 132 K HA -0.122 4.199 4.320 0.002 0.000 0.272 132 K C -2.296 174.246 176.600 -0.097 0.000 1.004 132 K CA -0.084 56.131 56.287 -0.120 0.000 0.764 132 K CB -1.764 30.691 32.500 -0.074 0.000 1.373 132 K HN 0.244 nan 8.250 nan 0.000 0.458 133 P HA -0.054 nan 4.420 nan 0.000 0.266 133 P C -0.101 177.179 177.300 -0.033 0.000 1.195 133 P CA 0.488 63.536 63.100 -0.087 0.000 0.768 133 P CB 0.641 32.271 31.700 -0.117 0.000 0.838 134 E N 0.811 121.003 120.200 -0.014 0.000 2.374 134 E HA 0.358 4.709 4.350 0.002 0.000 0.260 134 E C 1.190 177.813 176.600 0.038 0.000 1.101 134 E CA -0.078 56.331 56.400 0.014 0.000 0.907 134 E CB 0.140 29.845 29.700 0.009 0.000 1.014 134 E HN 0.703 nan 8.360 nan 0.000 0.427 135 G N 1.872 110.702 108.800 0.050 0.000 2.578 135 G HA2 -0.317 3.644 3.960 0.002 0.000 0.313 135 G HA3 -0.317 3.644 3.960 0.002 0.000 0.313 135 G C -0.425 174.531 174.900 0.092 0.000 1.324 135 G CA -0.225 44.914 45.100 0.066 0.000 0.955 135 G HN 0.567 nan 8.290 nan 0.000 0.541 136 E N 0.515 120.778 120.200 0.104 0.000 2.265 136 E HA 0.389 4.740 4.350 0.002 0.000 0.272 136 E C 0.772 177.467 176.600 0.159 0.000 1.067 136 E CA -0.030 56.457 56.400 0.145 0.000 0.900 136 E CB 1.023 30.811 29.700 0.147 0.000 1.017 136 E HN 0.465 nan 8.360 nan 0.000 0.431 140 V N 2.997 122.786 119.914 -0.208 0.000 2.293 140 V HA 0.465 4.586 4.120 0.002 0.000 0.275 140 V C -0.455 175.529 176.094 -0.184 0.000 1.021 140 V CA -0.250 61.817 62.300 -0.389 0.000 0.815 140 V CB 1.460 33.058 31.823 -0.376 0.000 1.025 140 V HN 0.887 nan 8.190 nan 0.000 0.448 141 D N 4.339 124.610 120.400 -0.215 0.000 2.454 141 D HA 0.183 4.824 4.640 0.002 0.000 0.225 141 D C -0.183 176.069 176.300 -0.080 0.000 1.081 141 D CA -0.189 53.773 54.000 -0.063 0.000 0.864 141 D CB 1.196 41.981 40.800 -0.025 0.000 1.040 141 D HN 0.510 nan 8.370 nan 0.000 0.517 142 Q N 2.885 122.693 119.800 0.014 0.000 2.278 142 Q HA 0.615 4.956 4.340 0.002 0.000 0.257 142 Q C -0.613 175.426 176.000 0.064 0.000 0.928 142 Q CA -0.611 55.197 55.803 0.007 0.000 0.932 142 Q CB 1.337 30.087 28.738 0.021 0.000 1.221 142 Q HN 0.672 nan 8.270 nan 0.000 0.434 143 G N 0.719 109.543 108.800 0.039 0.000 2.358 143 G HA2 0.366 4.327 3.960 0.002 0.000 0.303 143 G HA3 0.366 4.327 3.960 0.002 0.000 0.303 143 G C 0.119 175.037 174.900 0.030 0.000 1.537 143 G CA 0.257 45.381 45.100 0.040 0.000 0.928 143 G HN 1.111 nan 8.290 nan 0.000 0.656 144 G N -1.051 107.763 108.800 0.024 0.000 2.168 144 G HA2 0.351 4.313 3.960 0.002 0.000 0.257 144 G HA3 0.351 4.313 3.960 0.002 0.000 0.257 144 G C 1.963 176.877 174.900 0.022 0.000 0.997 144 G CA 1.380 46.494 45.100 0.024 0.000 0.708 144 G HN 2.983 nan 8.290 nan 0.000 0.520 145 G N -2.283 106.531 108.800 0.022 0.000 2.159 145 G HA2 0.287 4.248 3.960 0.002 0.000 0.227 145 G HA3 0.287 4.248 3.960 0.002 0.000 0.227 145 G C 0.520 175.445 174.900 0.041 0.000 0.986 145 G CA 1.264 46.380 45.100 0.026 0.000 0.651 145 G HN 2.713 nan 8.290 nan 0.000 0.523 146 S N -1.671 114.053 115.700 0.041 0.000 2.615 146 S HA 0.797 5.268 4.470 0.002 0.000 0.269 146 S C -0.941 173.673 174.600 0.023 0.000 1.161 146 S CA 0.239 58.468 58.200 0.049 0.000 0.817 146 S CB 2.292 65.524 63.200 0.054 0.000 1.131 146 S HN 0.834 nan 8.310 nan 0.000 0.467 147 T N 1.950 116.515 114.554 0.019 0.000 2.890 147 T HA 0.569 4.921 4.350 0.002 0.000 0.295 147 T C -1.398 173.249 174.700 -0.089 0.000 0.993 147 T CA -0.370 61.677 62.100 -0.088 0.000 0.979 147 T CB 1.360 70.144 68.868 -0.141 0.000 0.967 147 T HN 0.602 nan 8.240 nan 0.000 0.441 148 E N 1.909 122.018 120.200 -0.152 0.000 2.249 148 E HA 0.434 4.785 4.350 0.002 0.000 0.280 148 E C -1.164 175.266 176.600 -0.283 0.000 1.016 148 E CA -0.365 55.987 56.400 -0.080 0.000 0.830 148 E CB 0.758 30.446 29.700 -0.019 0.000 1.081 148 E HN 0.511 nan 8.360 nan 0.000 0.395 149 Y N 1.361 121.621 120.300 -0.066 0.000 2.345 149 Y HA 0.404 4.955 4.550 0.002 0.000 0.331 149 Y C -0.543 175.218 175.900 -0.233 0.000 0.959 149 Y CA -0.873 57.105 58.100 -0.202 0.000 1.204 149 Y CB 1.097 39.465 38.460 -0.152 0.000 1.135 149 Y HN 0.184 nan 8.280 nan 0.000 0.477 150 V N 4.962 124.758 119.914 -0.197 0.000 2.417 150 V HA 0.433 4.554 4.120 0.002 0.000 0.291 150 V C -0.571 175.403 176.094 -0.200 0.000 1.024 150 V CA -1.127 61.124 62.300 -0.082 0.000 0.861 150 V CB 0.963 32.837 31.823 0.084 0.000 0.985 150 V HN 0.444 nan 8.190 nan 0.000 0.436 151 F N 2.359 122.359 119.950 0.083 0.000 2.450 151 F HA 0.909 5.438 4.527 0.002 0.000 0.332 151 F C 0.843 176.631 175.800 -0.020 0.000 1.093 151 F CA -0.110 57.942 58.000 0.087 0.000 1.003 151 F CB 2.211 41.256 39.000 0.075 0.000 1.151 151 F HN 0.731 nan 8.300 nan 0.000 0.474 152 G N 1.563 110.528 108.800 0.275 0.000 2.495 152 G HA2 0.530 4.491 3.960 0.002 0.000 0.294 152 G HA3 0.530 4.491 3.960 0.002 0.000 0.294 152 G C -2.338 172.719 174.900 0.263 0.000 1.397 152 G CA -0.953 44.223 45.100 0.126 0.000 0.790 152 G HN 0.466 nan 8.290 nan 0.000 0.486 153 K N -0.229 120.304 120.400 0.222 0.000 2.507 153 K HA 0.640 4.961 4.320 0.002 0.000 0.251 153 K C 0.623 177.361 176.600 0.229 0.000 0.943 153 K CA 0.981 57.386 56.287 0.197 0.000 0.794 153 K CB 1.291 33.869 32.500 0.129 0.000 1.188 153 K HN 2.120 nan 8.250 nan 0.000 0.428 154 G N 2.571 111.501 108.800 0.217 0.000 2.578 154 G HA2 -0.364 3.597 3.960 0.002 0.000 0.284 154 G HA3 -0.364 3.597 3.960 0.002 0.000 0.284 154 G C 0.325 175.429 174.900 0.340 0.000 1.283 154 G CA 0.649 45.894 45.100 0.241 0.000 0.944 154 G HN 0.622 nan 8.290 nan 0.000 0.558 155 Y N 0.937 121.369 120.300 0.220 0.000 2.639 155 Y HA 0.173 4.724 4.550 0.002 0.000 0.297 155 Y C 1.928 177.960 175.900 0.220 0.000 1.151 155 Y CA 1.480 59.743 58.100 0.271 0.000 1.335 155 Y CB 0.044 38.612 38.460 0.179 0.000 0.994 155 Y HN 0.332 nan 8.280 nan 0.000 0.548 156 K N 0.896 121.454 120.400 0.264 0.000 2.273 156 K HA 0.292 4.613 4.320 0.002 0.000 0.287 156 K C -0.861 175.664 176.600 -0.124 0.000 1.089 156 K CA -0.097 56.239 56.287 0.081 0.000 0.909 156 K CB 0.203 32.751 32.500 0.080 0.000 1.123 156 K HN -0.171 nan 8.250 nan 0.000 0.473 157 V N 5.781 125.523 119.914 -0.286 0.000 2.614 157 V HA 0.205 4.326 4.120 0.002 0.000 0.291 157 V C 1.516 177.490 176.094 -0.201 0.000 1.049 157 V CA -0.092 61.906 62.300 -0.503 0.000 1.038 157 V CB 1.263 32.808 31.823 -0.462 0.000 0.980 157 V HN 0.836 nan 8.190 nan 0.000 0.481 158 R N 2.707 123.130 120.500 -0.128 0.000 2.087 158 R HA 0.247 4.588 4.340 0.002 0.000 0.213 158 R C 0.613 176.917 176.300 0.008 0.000 1.137 158 R CA 0.556 56.643 56.100 -0.022 0.000 1.022 158 R CB 0.464 30.783 30.300 0.033 0.000 0.920 158 R HN 0.856 nan 8.270 nan 0.000 0.451 159 E N -0.477 119.769 120.200 0.078 0.000 2.412 159 E HA 0.321 4.672 4.350 0.002 0.000 0.279 159 E C -1.904 174.815 176.600 0.200 0.000 0.984 159 E CA -0.864 55.606 56.400 0.116 0.000 0.788 159 E CB 2.479 32.241 29.700 0.103 0.000 1.277 159 E HN -0.038 nan 8.360 nan 0.000 0.455 160 V N 3.705 123.711 119.914 0.153 0.000 2.588 160 V HA 0.495 4.616 4.120 0.002 0.000 0.304 160 V C -0.500 175.698 176.094 0.175 0.000 1.042 160 V CA -0.580 61.812 62.300 0.155 0.000 0.877 160 V CB 1.635 33.507 31.823 0.081 0.000 0.996 160 V HN 0.586 nan 8.190 nan 0.000 0.425 161 I N 3.440 124.147 120.570 0.228 0.000 2.448 161 I HA 0.372 4.543 4.170 0.002 0.000 0.281 161 I C -0.021 176.229 176.117 0.222 0.000 1.027 161 I CA -0.118 61.311 61.300 0.216 0.000 1.111 161 I CB 1.890 40.049 38.000 0.266 0.000 1.236 161 I HN 0.593 nan 8.210 nan 0.000 0.452 162 S N 7.479 123.272 115.700 0.156 0.000 2.508 162 S HA 0.703 5.174 4.470 0.002 0.000 0.284 162 S C -0.659 174.025 174.600 0.140 0.000 1.192 162 S CA -0.481 57.805 58.200 0.143 0.000 1.070 162 S CB 0.618 63.876 63.200 0.096 0.000 1.004 162 S HN 0.450 nan 8.310 nan 0.000 0.493 163 L N 6.555 127.875 121.223 0.162 0.000 2.349 163 L HA 0.479 4.820 4.340 0.002 0.000 0.278 163 L C -2.092 174.854 176.870 0.127 0.000 0.996 163 L CA -2.087 52.839 54.840 0.143 0.000 0.825 163 L CB 2.268 44.428 42.059 0.168 0.000 1.243 163 L HN 0.536 nan 8.230 nan 0.000 0.412 164 P HA 0.105 nan 4.420 nan 0.000 0.220 164 P C 0.048 177.424 177.300 0.126 0.000 1.806 164 P CA 0.113 63.273 63.100 0.101 0.000 0.976 164 P CB -0.493 31.255 31.700 0.081 0.000 1.952 165 I N -1.910 118.748 120.570 0.148 0.000 3.004 165 I HA 0.472 4.643 4.170 0.002 0.000 0.328 165 I C 0.503 176.701 176.117 0.135 0.000 1.296 165 I CA -1.041 60.373 61.300 0.190 0.000 1.005 165 I CB 0.320 38.488 38.000 0.281 0.000 1.928 165 I HN -0.095 nan 8.210 nan 0.000 0.545 166 G N 2.413 111.264 108.800 0.085 0.000 2.368 166 G HA2 0.095 4.056 3.960 0.002 0.000 0.233 166 G HA3 0.095 4.056 3.960 0.002 0.000 0.233 166 G C 1.018 175.956 174.900 0.064 0.000 1.267 166 G CA -0.208 44.927 45.100 0.058 0.000 0.873 166 G HN 0.805 nan 8.290 nan 0.000 0.539 167 I N 1.048 121.657 120.570 0.064 0.000 2.493 167 I HA -0.103 4.068 4.170 0.002 0.000 0.254 167 I C 2.029 178.158 176.117 0.019 0.000 1.160 167 I CA 0.566 61.907 61.300 0.069 0.000 1.445 167 I CB -0.487 37.564 38.000 0.085 0.000 1.086 167 I HN 0.273 nan 8.210 nan 0.000 0.433 168 V N 2.256 122.169 119.914 -0.002 0.000 2.358 168 V HA -0.248 3.873 4.120 0.002 0.000 0.246 168 V C 2.552 178.619 176.094 -0.046 0.000 1.047 168 V CA 2.431 64.713 62.300 -0.029 0.000 1.035 168 V CB -1.171 30.628 31.823 -0.041 0.000 0.658 168 V HN 0.538 nan 8.190 nan 0.000 0.452 169 N N 0.554 119.231 118.700 -0.039 0.000 2.058 169 N HA -0.129 4.612 4.740 0.002 0.000 0.191 169 N C 1.711 177.158 175.510 -0.105 0.000 1.037 169 N CA 1.767 54.776 53.050 -0.069 0.000 0.848 169 N CB -0.380 38.079 38.487 -0.047 0.000 1.021 169 N HN 0.424 nan 8.380 nan 0.000 0.422 170 L N -0.232 120.968 121.223 -0.038 0.000 2.083 170 L HA -0.149 4.192 4.340 0.002 0.000 0.209 170 L C 2.150 178.907 176.870 -0.189 0.000 1.083 170 L CA 1.413 56.257 54.840 0.007 0.000 0.752 170 L CB -0.881 41.306 42.059 0.215 0.000 0.899 170 L HN 0.236 nan 8.230 nan 0.000 0.433 171 T N -1.176 113.252 114.554 -0.211 0.000 2.777 171 T HA -0.190 4.161 4.350 0.002 0.000 0.266 171 T C 1.870 176.470 174.700 -0.166 0.000 1.040 171 T CA 1.228 63.173 62.100 -0.258 0.000 1.141 171 T CB -0.140 68.704 68.868 -0.039 0.000 0.868 171 T HN 0.285 nan 8.240 nan 0.000 0.444 172 E N 0.851 120.974 120.200 -0.129 0.000 2.150 172 E HA -0.107 4.244 4.350 0.002 0.000 0.193 172 E C 2.073 178.568 176.600 -0.175 0.000 0.985 172 E CA 1.121 57.454 56.400 -0.111 0.000 0.814 172 E CB -0.219 29.423 29.700 -0.098 0.000 0.752 172 E HN 0.415 nan 8.360 nan 0.000 0.466 173 T N -0.128 114.253 114.554 -0.289 0.000 2.809 173 T HA -0.027 4.324 4.350 0.002 0.000 0.260 173 T C 1.415 175.775 174.700 -0.567 0.000 1.039 173 T CA 1.201 63.007 62.100 -0.490 0.000 1.141 173 T CB -0.224 68.188 68.868 -0.761 0.000 0.869 173 T HN 0.123 nan 8.240 nan 0.000 0.437 174 F N -0.280 119.512 119.950 -0.264 0.000 2.505 174 F HA 0.351 4.879 4.527 0.002 0.000 0.289 174 F C 0.283 176.099 175.800 0.027 0.000 1.101 174 F CA -0.424 57.463 58.000 -0.188 0.000 1.446 174 F CB 0.102 38.932 39.000 -0.284 0.000 1.123 174 F HN 0.024 nan 8.300 nan 0.000 0.564 175 F N 1.889 121.903 119.950 0.106 0.000 2.425 175 F HA 0.341 4.869 4.527 0.002 0.000 0.354 175 F C 1.123 176.924 175.800 0.001 0.000 1.162 175 F CA -1.421 56.596 58.000 0.029 0.000 1.250 175 F CB -0.210 38.768 39.000 -0.036 0.000 1.579 175 F HN -0.199 nan 8.300 nan 0.000 0.589 176 K N 0.544 121.050 120.400 0.178 0.000 2.439 176 K HA -0.029 4.292 4.320 0.002 0.000 0.197 176 K C 0.577 177.220 176.600 0.071 0.000 1.041 176 K CA 0.430 56.768 56.287 0.085 0.000 0.970 176 K CB 0.238 32.772 32.500 0.057 0.000 0.773 176 K HN 0.542 nan 8.250 nan 0.000 0.479 177 Q N 0.079 119.930 119.800 0.085 0.000 2.387 177 Q HA 0.187 4.528 4.340 0.002 0.000 0.273 177 Q C -1.433 174.573 176.000 0.010 0.000 1.089 177 Q CA -0.595 55.230 55.803 0.036 0.000 0.824 177 Q CB 1.991 30.742 28.738 0.022 0.000 1.367 177 Q HN -0.108 nan 8.270 nan 0.000 0.443 178 D N 2.968 123.360 120.400 -0.013 0.000 2.469 178 D HA 0.331 4.972 4.640 0.002 0.000 0.251 178 D C -2.305 173.965 176.300 -0.050 0.000 1.173 178 D CA -1.450 52.527 54.000 -0.038 0.000 0.882 178 D CB 1.460 42.247 40.800 -0.022 0.000 1.129 178 D HN 0.315 nan 8.370 nan 0.000 0.549 179 P HA 0.340 nan 4.420 nan 0.000 0.275 179 P C -2.700 174.505 177.300 -0.158 0.000 1.266 179 P CA -1.158 61.858 63.100 -0.141 0.000 0.793 179 P CB 0.222 31.834 31.700 -0.146 0.000 1.074 180 P HA 0.045 nan 4.420 nan 0.000 0.274 180 P C 0.115 177.326 177.300 -0.150 0.000 1.231 180 P CA 0.126 63.069 63.100 -0.262 0.000 0.790 180 P CB 0.205 31.449 31.700 -0.759 0.000 0.951 181 T N -1.807 112.727 114.554 -0.034 0.000 2.828 181 T HA 0.123 4.474 4.350 0.002 0.000 0.290 181 T C 1.278 175.994 174.700 0.028 0.000 1.019 181 T CA -0.338 61.765 62.100 0.004 0.000 1.031 181 T CB 0.402 69.296 68.868 0.043 0.000 1.001 181 T HN 0.389 nan 8.240 nan 0.000 0.531 182 E N 0.118 120.345 120.200 0.045 0.000 2.118 182 E HA -0.172 4.179 4.350 0.002 0.000 0.195 182 E C 2.116 178.794 176.600 0.131 0.000 0.992 182 E CA 1.013 57.464 56.400 0.084 0.000 0.804 182 E CB 0.037 29.782 29.700 0.075 0.000 0.741 182 E HN 0.627 nan 8.360 nan 0.000 0.458 183 E N 0.843 121.115 120.200 0.120 0.000 2.072 183 E HA -0.167 4.184 4.350 0.002 0.000 0.191 183 E C 1.899 178.620 176.600 0.200 0.000 0.985 183 E CA 0.878 57.365 56.400 0.145 0.000 0.801 183 E CB 0.027 29.798 29.700 0.118 0.000 0.750 183 E HN 0.368 nan 8.360 nan 0.000 0.452 184 E N 0.173 120.503 120.200 0.217 0.000 2.051 184 E HA -0.139 4.212 4.350 0.002 0.000 0.192 184 E C 2.256 179.117 176.600 0.434 0.000 0.991 184 E CA 1.194 57.799 56.400 0.341 0.000 0.799 184 E CB -0.025 29.893 29.700 0.363 0.000 0.748 184 E HN 0.031 nan 8.360 nan 0.000 0.449 185 V N 1.828 121.941 119.914 0.331 0.000 2.287 185 V HA -0.312 3.809 4.120 0.002 0.000 0.248 185 V C 2.444 178.813 176.094 0.459 0.000 1.053 185 V CA 2.111 64.655 62.300 0.405 0.000 1.027 185 V CB -0.496 31.500 31.823 0.289 0.000 0.646 185 V HN 0.244 nan 8.190 nan 0.000 0.447 186 K N 0.095 120.706 120.400 0.353 0.000 2.032 186 K HA -0.216 4.105 4.320 0.002 0.000 0.209 186 K C 2.370 179.105 176.600 0.226 0.000 1.048 186 K CA 1.686 58.156 56.287 0.305 0.000 0.927 186 K CB -0.177 32.450 32.500 0.212 0.000 0.712 186 K HN 0.363 nan 8.250 nan 0.000 0.441 187 R N -0.371 120.244 120.500 0.192 0.000 2.096 187 R HA -0.135 4.206 4.340 0.002 0.000 0.235 187 R C 2.336 178.507 176.300 -0.216 0.000 1.127 187 R CA 1.347 57.517 56.100 0.115 0.000 0.968 187 R CB -0.526 29.936 30.300 0.269 0.000 0.861 187 R HN 0.281 nan 8.270 nan 0.000 0.440 188 F N 1.280 120.944 119.950 -0.477 0.000 2.046 188 F HA -0.231 4.297 4.527 0.002 0.000 0.297 188 F C 1.805 177.300 175.800 -0.509 0.000 1.123 188 F CA 1.448 58.878 58.000 -0.950 0.000 1.199 188 F CB -0.515 38.237 39.000 -0.413 0.000 0.972 188 F HN -0.179 nan 8.300 nan 0.000 0.474 189 F N 1.146 120.906 119.950 -0.317 0.000 2.234 189 F HA -0.091 4.437 4.527 0.001 0.000 0.299 189 F C 2.418 178.066 175.800 -0.254 0.000 1.087 189 F CA 1.573 59.352 58.000 -0.368 0.000 1.340 189 F CB -0.998 37.941 39.000 -0.101 0.000 1.031 189 F HN 0.110 nan 8.300 nan 0.000 0.500 190 E N -0.612 119.604 120.200 0.028 0.000 2.077 190 E HA -0.255 4.096 4.350 0.002 0.000 0.193 190 E C 2.066 178.660 176.600 -0.010 0.000 0.989 190 E CA 1.445 57.861 56.400 0.026 0.000 0.800 190 E CB -0.428 29.314 29.700 0.069 0.000 0.746 190 E HN 0.400 nan 8.360 nan 0.000 0.452 191 F N 1.379 121.213 119.950 -0.195 0.000 2.102 191 F HA -0.169 4.359 4.527 0.002 0.000 0.298 191 F C 1.880 177.588 175.800 -0.152 0.000 1.105 191 F CA 1.293 59.213 58.000 -0.133 0.000 1.239 191 F CB -0.221 38.708 39.000 -0.118 0.000 0.991 191 F HN -0.082 nan 8.300 nan 0.000 0.474 192 L N 0.131 121.112 121.223 -0.404 0.000 2.046 192 L HA -0.222 4.119 4.340 0.002 0.000 0.208 192 L C 2.493 179.180 176.870 -0.306 0.000 1.077 192 L CA 1.943 56.528 54.840 -0.424 0.000 0.747 192 L CB -0.827 41.029 42.059 -0.338 0.000 0.896 192 L HN 0.258 nan 8.230 nan 0.000 0.432 193 E N 0.758 120.840 120.200 -0.196 0.000 2.051 193 E HA -0.294 4.057 4.350 0.002 0.000 0.192 193 E C 2.218 178.711 176.600 -0.178 0.000 0.991 193 E CA 1.605 57.921 56.400 -0.140 0.000 0.799 193 E CB 0.007 29.658 29.700 -0.082 0.000 0.748 193 E HN 0.260 nan 8.360 nan 0.000 0.449 194 K N -0.037 120.241 120.400 -0.204 0.000 2.026 194 K HA -0.202 4.119 4.320 0.002 0.000 0.208 194 K C 2.013 178.463 176.600 -0.250 0.000 1.048 194 K CA 1.659 57.832 56.287 -0.190 0.000 0.929 194 K CB 0.022 32.433 32.500 -0.147 0.000 0.713 194 K HN 0.077 nan 8.250 nan 0.000 0.439 195 E N 0.772 120.725 120.200 -0.413 0.000 2.072 195 E HA -0.126 4.225 4.350 0.002 0.000 0.190 195 E C 2.183 178.627 176.600 -0.260 0.000 0.982 195 E CA 0.890 57.066 56.400 -0.374 0.000 0.803 195 E CB -0.137 29.210 29.700 -0.589 0.000 0.755 195 E HN 0.368 nan 8.360 nan 0.000 0.453 196 L N 1.447 122.520 121.223 -0.250 0.000 2.072 196 L HA -0.142 4.199 4.340 0.002 0.000 0.205 196 L C 2.603 179.351 176.870 -0.203 0.000 1.079 196 L CA 1.317 56.038 54.840 -0.199 0.000 0.752 196 L CB -0.601 41.390 42.059 -0.114 0.000 0.906 196 L HN 0.124 nan 8.230 nan 0.000 0.436 197 S N 0.028 115.612 115.700 -0.193 0.000 2.402 197 S HA -0.249 4.222 4.470 0.002 0.000 0.233 197 S C 1.756 176.238 174.600 -0.197 0.000 1.030 197 S CA 1.224 59.304 58.200 -0.201 0.000 1.003 197 S CB -0.452 62.655 63.200 -0.155 0.000 0.813 197 S HN 0.433 nan 8.310 nan 0.000 0.477 198 K N 0.480 120.781 120.400 -0.166 0.000 2.486 198 K HA 0.178 4.499 4.320 0.002 0.000 0.194 198 K C 0.934 177.460 176.600 -0.123 0.000 1.033 198 K CA 0.633 56.842 56.287 -0.132 0.000 1.004 198 K CB 0.047 32.484 32.500 -0.106 0.000 0.798 198 K HN 0.332 nan 8.250 nan 0.000 0.495 199 V N 0.703 120.528 119.914 -0.148 0.000 3.528 199 V HA 0.016 4.137 4.120 0.002 0.000 0.294 199 V C 0.558 176.608 176.094 -0.073 0.000 1.404 199 V CA -0.290 61.973 62.300 -0.062 0.000 1.065 199 V CB 0.025 31.806 31.823 -0.069 0.000 0.904 199 V HN 0.164 nan 8.190 nan 0.000 0.435 200 K N 2.344 122.520 120.400 -0.373 0.000 2.511 200 K HA 0.077 4.399 4.320 0.002 0.000 0.280 200 K C -0.186 176.228 176.600 -0.311 0.000 1.008 200 K CA 0.904 56.768 56.287 -0.705 0.000 1.050 200 K CB 0.269 32.410 32.500 -0.597 0.000 0.889 200 K HN 0.297 nan 8.250 nan 0.000 0.484 201 K N 3.780 124.082 120.400 -0.162 0.000 2.579 201 K HA 0.340 4.661 4.320 0.002 0.000 0.284 201 K C -2.769 173.926 176.600 0.158 0.000 0.990 201 K CA -1.938 54.347 56.287 -0.003 0.000 0.880 201 K CB 1.984 34.410 32.500 -0.123 0.000 1.488 201 K HN 0.378 nan 8.250 nan 0.000 0.425 202 P HA 0.160 nan 4.420 nan 0.000 0.282 202 P C -1.306 176.126 177.300 0.219 0.000 1.262 202 P CA -0.574 62.608 63.100 0.135 0.000 0.773 202 P CB 0.847 32.583 31.700 0.060 0.000 0.879 203 V N -0.142 119.923 119.914 0.252 0.000 3.114 203 V HA 0.516 4.637 4.120 0.002 0.000 0.308 203 V C -0.259 175.931 176.094 0.160 0.000 1.168 203 V CA -0.534 61.912 62.300 0.243 0.000 1.015 203 V CB 2.724 34.724 31.823 0.295 0.000 1.050 203 V HN 0.268 nan 8.190 nan 0.000 0.433 204 D N 0.823 121.298 120.400 0.125 0.000 2.394 204 D HA 0.180 4.822 4.640 0.002 0.000 0.226 204 D C 0.320 176.660 176.300 0.067 0.000 0.990 204 D CA 1.203 55.255 54.000 0.087 0.000 0.902 204 D CB 0.923 41.766 40.800 0.072 0.000 1.038 204 D HN 0.759 nan 8.370 nan 0.000 0.499 205 T N 1.288 115.877 114.554 0.059 0.000 2.879 205 T HA 0.509 4.860 4.350 0.002 0.000 0.290 205 T C 0.019 174.722 174.700 0.005 0.000 0.993 205 T CA -0.476 61.639 62.100 0.026 0.000 0.975 205 T CB 2.218 71.089 68.868 0.005 0.000 0.981 205 T HN -0.131 nan 8.240 nan 0.000 0.439 206 I N 2.800 123.367 120.570 -0.006 0.000 2.377 206 I HA 0.567 4.738 4.170 0.002 0.000 0.293 206 I C -0.586 175.509 176.117 -0.036 0.000 0.987 206 I CA -1.088 60.191 61.300 -0.035 0.000 1.185 206 I CB 1.774 39.760 38.000 -0.024 0.000 1.341 206 I HN 0.270 nan 8.210 nan 0.000 0.455 207 V N 4.798 124.678 119.914 -0.056 0.000 2.487 207 V HA 0.578 4.699 4.120 0.002 0.000 0.298 207 V C 0.351 176.439 176.094 -0.010 0.000 1.028 207 V CA -0.542 61.726 62.300 -0.053 0.000 0.860 207 V CB 1.749 33.517 31.823 -0.093 0.000 0.991 207 V HN 0.896 nan 8.190 nan 0.000 0.427 208 G N 4.326 113.138 108.800 0.020 0.000 2.356 208 G HA2 0.698 4.659 3.960 0.002 0.000 0.322 208 G HA3 0.698 4.659 3.960 0.002 0.000 0.322 208 G C -1.350 173.581 174.900 0.051 0.000 1.125 208 G CA -0.335 44.833 45.100 0.114 0.000 0.885 208 G HN 0.408 nan 8.290 nan 0.000 0.467 209 L N 0.860 122.161 121.223 0.130 0.000 2.333 209 L HA 0.960 5.301 4.340 0.002 0.000 0.263 209 L C 0.609 177.562 176.870 0.138 0.000 1.014 209 L CA 0.106 55.006 54.840 0.100 0.000 0.820 209 L CB 1.806 43.916 42.059 0.085 0.000 1.352 209 L HN 1.236 nan 8.230 nan 0.000 0.421 210 G N -0.009 108.844 108.800 0.089 0.000 2.440 210 G HA2 0.246 4.207 3.960 0.002 0.000 0.684 210 G HA3 0.246 4.207 3.960 0.002 0.000 0.684 210 G C 0.427 175.348 174.900 0.036 0.000 1.309 210 G CA -0.292 44.858 45.100 0.083 0.000 0.931 210 G HN 0.981 nan 8.290 nan 0.000 0.612 211 G N -0.911 107.902 108.800 0.022 0.000 2.442 211 G HA2 0.027 3.988 3.960 0.002 0.000 0.219 211 G HA3 0.027 3.988 3.960 0.002 0.000 0.219 211 G C 1.845 176.739 174.900 -0.011 0.000 1.141 211 G CA 2.620 47.707 45.100 -0.022 0.000 0.763 211 G HN 1.238 nan 8.290 nan 0.000 0.554 212 T N 1.036 115.618 114.554 0.046 0.000 2.674 212 T HA -0.126 4.225 4.350 0.002 0.000 0.265 212 T C 2.285 176.935 174.700 -0.082 0.000 1.039 212 T CA 1.175 63.307 62.100 0.053 0.000 1.150 212 T CB -0.145 68.851 68.868 0.212 0.000 0.864 212 T HN 0.162 nan 8.240 nan 0.000 0.427 213 I N 1.722 122.152 120.570 -0.233 0.000 2.315 213 I HA -0.133 4.038 4.170 0.002 0.000 0.248 213 I C 2.593 178.596 176.117 -0.189 0.000 1.117 213 I CA 1.411 62.447 61.300 -0.440 0.000 1.404 213 I CB -0.505 37.012 38.000 -0.804 0.000 1.071 213 I HN 0.376 nan 8.210 nan 0.000 0.419 214 T N -3.811 110.701 114.554 -0.069 0.000 2.951 214 T HA -0.097 4.254 4.350 0.002 0.000 0.268 214 T C 1.836 176.586 174.700 0.083 0.000 1.073 214 T CA 1.624 63.764 62.100 0.067 0.000 1.134 214 T CB -0.937 68.015 68.868 0.140 0.000 0.884 214 T HN 0.236 nan 8.240 nan 0.000 0.479 215 T N 2.069 116.615 114.554 -0.013 0.000 2.812 215 T HA 0.195 4.546 4.350 0.002 0.000 0.264 215 T C 1.859 176.486 174.700 -0.123 0.000 1.042 215 T CA 0.757 62.843 62.100 -0.023 0.000 1.140 215 T CB -0.437 68.412 68.868 -0.032 0.000 0.870 215 T HN 0.265 nan 8.240 nan 0.000 0.445 216 L N 0.696 121.812 121.223 -0.178 0.000 2.046 216 L HA -0.130 4.211 4.340 0.002 0.000 0.208 216 L C 2.993 179.669 176.870 -0.322 0.000 1.077 216 L CA 1.337 55.977 54.840 -0.333 0.000 0.747 216 L CB -0.594 41.315 42.059 -0.251 0.000 0.896 216 L HN 0.252 nan 8.230 nan 0.000 0.432 217 A N -0.242 122.503 122.820 -0.124 0.000 1.902 217 A HA -0.178 4.143 4.320 0.002 0.000 0.217 217 A C 2.491 180.109 177.584 0.056 0.000 1.181 217 A CA 1.694 53.749 52.037 0.030 0.000 0.623 217 A CB -0.694 18.375 19.000 0.116 0.000 0.818 217 A HN 0.428 nan 8.150 nan 0.000 0.443 218 A N -0.389 122.453 122.820 0.037 0.000 1.933 218 A HA -0.021 4.300 4.320 0.002 0.000 0.218 218 A C 2.185 179.744 177.584 -0.041 0.000 1.175 218 A CA 1.470 53.550 52.037 0.072 0.000 0.628 218 A CB -0.545 18.562 19.000 0.179 0.000 0.814 218 A HN 0.471 nan 8.150 nan 0.000 0.444 219 L N -1.032 120.022 121.223 -0.282 0.000 2.005 219 L HA -0.186 4.155 4.340 0.002 0.000 0.207 219 L C 2.713 179.342 176.870 -0.402 0.000 1.072 219 L CA 1.790 56.279 54.840 -0.584 0.000 0.744 219 L CB -0.459 40.700 42.059 -1.501 0.000 0.895 219 L HN 0.466 nan 8.230 nan 0.000 0.433 220 E N 0.036 119.967 120.200 -0.448 0.000 2.085 220 E HA -0.236 4.115 4.350 0.002 0.000 0.194 220 E C 1.381 177.783 176.600 -0.331 0.000 0.994 220 E CA 1.744 58.011 56.400 -0.221 0.000 0.801 220 E CB -0.165 29.263 29.700 -0.453 0.000 0.743 220 E HN 0.494 nan 8.360 nan 0.000 0.453 221 Y N 0.728 121.052 120.300 0.041 0.000 2.532 221 Y HA 0.303 4.853 4.550 0.001 0.000 0.283 221 Y C 0.032 175.966 175.900 0.056 0.000 1.181 221 Y CA -0.019 58.109 58.100 0.046 0.000 1.256 221 Y CB -0.255 38.211 38.460 0.010 0.000 1.112 221 Y HN -0.025 nan 8.280 nan 0.000 0.521 222 N N 0.149 118.941 118.700 0.154 0.000 2.714 222 N HA -0.157 4.584 4.740 0.002 0.000 0.253 222 N C -1.065 174.539 175.510 0.158 0.000 1.024 222 N CA 0.584 53.727 53.050 0.155 0.000 0.726 222 N CB -1.295 37.283 38.487 0.152 0.000 0.908 222 N HN 0.039 nan 8.380 nan 0.000 0.542 223 V N 1.403 121.409 119.914 0.152 0.000 2.383 223 V HA 0.486 4.607 4.120 0.002 0.000 0.275 223 V C -0.116 176.107 176.094 0.214 0.000 1.036 223 V CA -0.339 62.035 62.300 0.124 0.000 0.889 223 V CB 0.947 32.796 31.823 0.042 0.000 0.985 223 V HN 0.340 nan 8.190 nan 0.000 0.459 224 Y N 5.649 125.977 120.300 0.047 0.000 2.357 224 Y HA 0.561 5.112 4.550 0.001 0.000 0.319 224 Y C -2.475 173.454 175.900 0.048 0.000 1.225 224 Y CA -1.629 56.509 58.100 0.063 0.000 1.095 224 Y CB 1.470 39.974 38.460 0.073 0.000 1.302 224 Y HN 0.612 nan 8.280 nan 0.000 0.429 225 P HA 0.113 nan 4.420 nan 0.000 0.282 225 P C -1.438 175.739 177.300 -0.204 0.000 1.286 225 P CA -0.226 62.365 63.100 -0.848 0.000 0.777 225 P CB 0.307 31.649 31.700 -0.596 0.000 1.184 226 Y N 0.943 121.143 120.300 -0.168 0.000 2.620 226 Y HA 0.159 4.710 4.550 0.001 0.000 0.330 226 Y C -0.011 175.864 175.900 -0.042 0.000 1.186 226 Y CA 0.411 58.485 58.100 -0.043 0.000 1.467 226 Y CB 0.049 38.503 38.460 -0.010 0.000 1.262 226 Y HN 0.179 nan 8.280 nan 0.000 0.550 227 D N 8.386 128.428 120.400 -0.597 0.000 2.473 227 D HA 0.291 4.932 4.640 0.002 0.000 0.253 227 D C -2.213 173.747 176.300 -0.567 0.000 1.233 227 D CA -2.382 51.378 54.000 -0.401 0.000 0.908 227 D CB 2.034 42.705 40.800 -0.215 0.000 1.170 227 D HN 0.256 nan 8.370 nan 0.000 0.558 228 P HA -0.204 nan 4.420 nan 0.000 0.217 228 P C 1.160 178.385 177.300 -0.125 0.000 1.151 228 P CA 1.472 64.466 63.100 -0.178 0.000 0.849 228 P CB 0.337 32.063 31.700 0.044 0.000 0.787 229 Q N -0.449 119.280 119.800 -0.119 0.000 2.170 229 Q HA -0.143 4.198 4.340 0.002 0.000 0.203 229 Q C 1.706 177.645 176.000 -0.102 0.000 0.976 229 Q CA 1.187 56.938 55.803 -0.087 0.000 0.858 229 Q CB -0.381 28.311 28.738 -0.076 0.000 0.907 229 Q HN 0.417 nan 8.270 nan 0.000 0.433 230 K N -0.176 120.135 120.400 -0.148 0.000 2.426 230 K HA 0.059 4.380 4.320 0.002 0.000 0.193 230 K C 1.445 177.954 176.600 -0.152 0.000 1.028 230 K CA 0.261 56.462 56.287 -0.144 0.000 1.047 230 K CB 0.727 33.151 32.500 -0.126 0.000 0.821 230 K HN 0.002 nan 8.250 nan 0.000 0.513 231 V N -0.518 119.307 119.914 -0.149 0.000 3.013 231 V HA -0.021 4.100 4.120 0.002 0.000 0.238 231 V C 0.484 176.563 176.094 -0.025 0.000 1.161 231 V CA 0.054 62.306 62.300 -0.080 0.000 1.170 231 V CB -0.066 31.709 31.823 -0.078 0.000 0.917 231 V HN 0.254 nan 8.190 nan 0.000 0.478 232 H N 0.921 119.937 119.070 -0.091 0.000 3.107 232 H HA 0.391 4.947 4.556 0.002 0.000 0.301 232 H C 1.203 176.461 175.328 -0.116 0.000 0.981 232 H CA 1.169 57.167 56.048 -0.083 0.000 1.443 232 H CB 0.278 29.974 29.762 -0.109 0.000 1.479 232 H HN 0.391 nan 8.280 nan 0.000 0.564 233 G N 3.904 112.394 108.800 -0.518 0.000 2.195 233 G HA2 -0.260 3.701 3.960 0.002 0.000 0.246 233 G HA3 -0.260 3.701 3.960 0.002 0.000 0.246 233 G C 0.324 175.086 174.900 -0.230 0.000 0.984 233 G CA 0.072 44.945 45.100 -0.378 0.000 0.633 233 G HN 0.605 nan 8.290 nan 0.000 0.525 234 K N 0.542 120.823 120.400 -0.199 0.000 2.414 234 K HA 0.489 4.810 4.320 0.002 0.000 0.272 234 K C 0.547 177.104 176.600 -0.072 0.000 0.993 234 K CA -0.116 56.058 56.287 -0.189 0.000 0.964 234 K CB 1.376 33.764 32.500 -0.187 0.000 0.925 234 K HN 0.185 nan 8.250 nan 0.000 0.487 235 V N 4.242 124.150 119.914 -0.009 0.000 2.547 235 V HA 0.430 4.551 4.120 0.002 0.000 0.299 235 V C 0.094 176.282 176.094 0.157 0.000 1.040 235 V CA -0.829 61.502 62.300 0.052 0.000 0.913 235 V CB 1.418 33.263 31.823 0.037 0.000 0.992 235 V HN 0.489 nan 8.190 nan 0.000 0.449 236 L N 4.222 125.502 121.223 0.095 0.000 2.381 236 L HA 0.551 4.892 4.340 0.002 0.000 0.274 236 L C 0.352 177.267 176.870 0.076 0.000 0.988 236 L CA -0.407 54.484 54.840 0.085 0.000 0.824 236 L CB 2.443 44.520 42.059 0.029 0.000 1.263 236 L HN 0.820 nan 8.230 nan 0.000 0.410 237 T N -1.923 112.682 114.554 0.085 0.000 2.847 237 T HA 0.143 4.494 4.350 0.002 0.000 0.279 237 T C 0.967 175.744 174.700 0.128 0.000 0.984 237 T CA -0.232 61.934 62.100 0.110 0.000 0.988 237 T CB 1.004 69.935 68.868 0.105 0.000 1.040 237 T HN 0.512 nan 8.240 nan 0.000 0.528 238 Y N 1.444 121.774 120.300 0.050 0.000 2.165 238 Y HA 0.022 4.573 4.550 0.002 0.000 0.286 238 Y C 2.455 178.381 175.900 0.043 0.000 1.155 238 Y CA 2.099 60.230 58.100 0.052 0.000 1.164 238 Y CB -0.873 37.610 38.460 0.039 0.000 0.978 238 Y HN 0.835 nan 8.280 nan 0.000 0.513 239 G N -0.437 108.506 108.800 0.238 0.000 2.418 239 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 239 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 239 G C 1.412 176.326 174.900 0.023 0.000 1.158 239 G CA 0.977 46.159 45.100 0.136 0.000 0.771 239 G HN 0.490 nan 8.290 nan 0.000 0.545 240 Q N -0.222 119.596 119.800 0.030 0.000 2.050 240 Q HA -0.014 4.327 4.340 0.002 0.000 0.202 240 Q C 2.633 178.678 176.000 0.075 0.000 0.980 240 Q CA 1.162 56.983 55.803 0.030 0.000 0.840 240 Q CB -0.216 28.547 28.738 0.042 0.000 0.898 240 Q HN 0.537 nan 8.270 nan 0.000 0.424 241 I N 0.581 121.168 120.570 0.028 0.000 2.226 241 I HA -0.268 3.904 4.170 0.002 0.000 0.245 241 I C 2.365 178.481 176.117 -0.001 0.000 1.100 241 I CA 0.972 62.290 61.300 0.029 0.000 1.374 241 I CB -0.198 37.767 38.000 -0.057 0.000 1.057 241 I HN 0.083 nan 8.210 nan 0.000 0.413 242 K N 1.666 121.976 120.400 -0.150 0.000 2.103 242 K HA -0.215 4.106 4.320 0.002 0.000 0.207 242 K C 2.107 178.702 176.600 -0.008 0.000 1.048 242 K CA 1.557 57.785 56.287 -0.098 0.000 0.930 242 K CB -0.227 32.197 32.500 -0.127 0.000 0.716 242 K HN 0.065 nan 8.250 nan 0.000 0.444 243 K N -0.699 119.639 120.400 -0.104 0.000 2.032 243 K HA -0.173 4.148 4.320 0.002 0.000 0.209 243 K C 1.914 178.251 176.600 -0.439 0.000 1.048 243 K CA 1.886 58.009 56.287 -0.273 0.000 0.927 243 K CB -0.336 31.932 32.500 -0.387 0.000 0.712 243 K HN 0.276 nan 8.250 nan 0.000 0.441 244 W N 0.075 121.223 121.300 -0.253 0.000 2.388 244 W HA -0.128 4.532 4.660 0.001 0.000 0.294 244 W C 2.054 178.309 176.519 -0.442 0.000 1.212 244 W CA 0.438 57.478 57.345 -0.507 0.000 1.271 244 W CB -0.495 28.656 29.460 -0.515 0.000 1.126 244 W HN 0.088 nan 8.180 nan 0.000 0.535 245 F N 1.820 121.728 119.950 -0.070 0.000 2.102 245 F HA -0.256 4.272 4.527 0.002 0.000 0.298 245 F C 1.959 177.754 175.800 -0.008 0.000 1.105 245 F CA 2.019 60.035 58.000 0.028 0.000 1.239 245 F CB -0.591 38.476 39.000 0.112 0.000 0.991 245 F HN -0.231 nan 8.300 nan 0.000 0.474 246 D N -0.763 119.609 120.400 -0.046 0.000 2.219 246 D HA -0.123 4.518 4.640 0.002 0.000 0.205 246 D C 2.247 178.434 176.300 -0.188 0.000 0.970 246 D CA 1.654 55.581 54.000 -0.121 0.000 0.851 246 D CB -0.504 40.270 40.800 -0.043 0.000 0.943 246 D HN 0.309 nan 8.370 nan 0.000 0.488 247 T N 0.052 114.442 114.554 -0.273 0.000 2.770 247 T HA -0.033 4.318 4.350 0.002 0.000 0.263 247 T C 1.919 176.613 174.700 -0.009 0.000 1.039 247 T CA 0.627 62.585 62.100 -0.236 0.000 1.142 247 T CB -0.326 68.238 68.868 -0.506 0.000 0.868 247 T HN 0.227 nan 8.240 nan 0.000 0.435 248 F N 1.855 121.718 119.950 -0.145 0.000 2.259 248 F HA 0.010 4.537 4.527 0.001 0.000 0.298 248 F C 2.444 178.101 175.800 -0.239 0.000 1.088 248 F CA 0.409 58.323 58.000 -0.143 0.000 1.358 248 F CB -0.140 38.793 39.000 -0.113 0.000 1.040 248 F HN 0.194 nan 8.300 nan 0.000 0.505 249 K N 0.355 120.627 120.400 -0.213 0.000 2.362 249 K HA -0.124 4.197 4.320 0.002 0.000 0.200 249 K C 1.021 177.506 176.600 -0.192 0.000 1.046 249 K CA 1.223 57.301 56.287 -0.348 0.000 0.952 249 K CB -0.191 31.954 32.500 -0.591 0.000 0.753 249 K HN 0.162 nan 8.250 nan 0.000 0.466 250 E N 1.233 121.370 120.200 -0.105 0.000 2.478 250 E HA 0.111 4.462 4.350 0.002 0.000 0.194 250 E C 0.964 177.548 176.600 -0.027 0.000 1.045 250 E CA 0.324 56.689 56.400 -0.059 0.000 0.868 250 E CB 0.059 29.737 29.700 -0.037 0.000 0.885 250 E HN 0.599 nan 8.360 nan 0.000 0.505 251 I N -3.021 117.544 120.570 -0.009 0.000 2.934 251 I HA 0.533 4.705 4.170 0.002 0.000 0.306 251 I C -2.913 173.187 176.117 -0.029 0.000 1.110 251 I CA -3.170 58.132 61.300 0.004 0.000 1.019 251 I CB 2.355 40.393 38.000 0.063 0.000 1.227 251 I HN -0.389 nan 8.210 nan 0.000 0.434 252 P HA 0.096 nan 4.420 nan 0.000 0.269 252 P C 0.734 177.999 177.300 -0.058 0.000 1.209 252 P CA -0.141 62.932 63.100 -0.045 0.000 0.776 252 P CB 0.947 32.629 31.700 -0.031 0.000 0.876 253 S N 1.765 117.420 115.700 -0.075 0.000 2.387 253 S HA -0.285 4.186 4.470 0.002 0.000 0.230 253 S C 1.340 175.890 174.600 -0.084 0.000 1.035 253 S CA 1.756 59.897 58.200 -0.100 0.000 1.014 253 S CB -1.121 62.031 63.200 -0.080 0.000 0.836 253 S HN 0.452 nan 8.310 nan 0.000 0.466 254 E N 1.797 121.966 120.200 -0.053 0.000 2.110 254 E HA -0.110 4.241 4.350 0.002 0.000 0.193 254 E C 2.103 178.684 176.600 -0.032 0.000 0.988 254 E CA 1.550 57.927 56.400 -0.039 0.000 0.804 254 E CB -0.383 29.300 29.700 -0.028 0.000 0.745 254 E HN 0.745 nan 8.360 nan 0.000 0.458 255 E N 0.544 120.731 120.200 -0.022 0.000 2.152 255 E HA -0.089 4.262 4.350 0.002 0.000 0.192 255 E C 2.089 178.714 176.600 0.042 0.000 0.983 255 E CA 0.506 56.908 56.400 0.004 0.000 0.818 255 E CB -0.040 29.672 29.700 0.020 0.000 0.758 255 E HN 0.181 nan 8.360 nan 0.000 0.467 256 R N 0.629 121.129 120.500 0.000 0.000 2.083 256 R HA -0.128 4.213 4.340 0.002 0.000 0.237 256 R C 2.668 178.995 176.300 0.044 0.000 1.137 256 R CA 1.809 57.890 56.100 -0.032 0.000 0.951 256 R CB -0.369 29.652 30.300 -0.465 0.000 0.851 256 R HN 0.161 nan 8.270 nan 0.000 0.434 257 S N 0.617 116.295 115.700 -0.037 0.000 2.453 257 S HA -0.044 4.427 4.470 0.002 0.000 0.231 257 S C 1.889 176.487 174.600 -0.004 0.000 1.005 257 S CA 0.623 58.815 58.200 -0.014 0.000 0.949 257 S CB 0.089 63.267 63.200 -0.037 0.000 0.774 257 S HN 0.101 nan 8.310 nan 0.000 0.510 258 K N 1.852 122.243 120.400 -0.015 0.000 2.137 258 K HA 0.125 4.446 4.320 0.002 0.000 0.202 258 K C 2.018 178.560 176.600 -0.096 0.000 1.052 258 K CA 0.705 56.965 56.287 -0.045 0.000 0.961 258 K CB -0.183 32.292 32.500 -0.041 0.000 0.741 258 K HN 0.418 nan 8.250 nan 0.000 0.452 259 R N -0.964 119.463 120.500 -0.122 0.000 2.200 259 R HA 0.082 4.423 4.340 0.002 0.000 0.208 259 R C -0.003 175.878 176.300 -0.698 0.000 1.033 259 R CA 0.413 56.269 56.100 -0.406 0.000 1.000 259 R CB 0.219 30.227 30.300 -0.486 0.000 0.906 259 R HN -0.018 nan 8.270 nan 0.000 0.462 260 F N 1.097 121.074 119.950 0.045 0.000 2.513 260 F HA 0.314 4.843 4.527 0.004 0.000 0.358 260 F C 1.111 176.880 175.800 -0.051 0.000 1.118 260 F CA -1.175 56.856 58.000 0.052 0.000 1.037 260 F CB 1.242 40.367 39.000 0.210 0.000 1.276 260 F HN -0.155 nan 8.300 nan 0.000 0.446 261 R N 0.460 120.920 120.500 -0.066 0.000 2.249 261 R HA -0.178 4.163 4.340 0.002 0.000 0.230 261 R C 0.644 176.879 176.300 -0.108 0.000 1.121 261 R CA 1.477 57.426 56.100 -0.252 0.000 0.997 261 R CB -0.233 29.617 30.300 -0.751 0.000 0.867 261 R HN 0.524 nan 8.270 nan 0.000 0.465 262 Q N 0.907 120.734 119.800 0.045 0.000 2.369 262 Q HA 0.098 4.439 4.340 0.002 0.000 0.206 262 Q C 0.076 176.145 176.000 0.116 0.000 0.963 262 Q CA 0.602 56.510 55.803 0.175 0.000 0.894 262 Q CB 0.561 29.384 28.738 0.142 0.000 0.965 262 Q HN 0.102 nan 8.270 nan 0.000 0.475 263 V N 2.341 122.305 119.914 0.083 0.000 2.368 263 V HA 0.099 4.220 4.120 0.002 0.000 0.266 263 V C 0.055 176.157 176.094 0.013 0.000 1.045 263 V CA -0.487 61.826 62.300 0.020 0.000 0.899 263 V CB 0.925 32.718 31.823 -0.050 0.000 1.006 263 V HN 0.188 nan 8.190 nan 0.000 0.470 264 E N 3.317 123.524 120.200 0.011 0.000 2.373 264 E HA 0.080 4.431 4.350 0.002 0.000 0.267 264 E C 0.336 176.927 176.600 -0.015 0.000 1.032 264 E CA -0.434 55.975 56.400 0.014 0.000 0.889 264 E CB 0.936 30.646 29.700 0.016 0.000 0.984 264 E HN 0.573 nan 8.360 nan 0.000 0.425 265 D N 2.072 122.467 120.400 -0.009 0.000 2.133 265 D HA -0.215 4.426 4.640 0.002 0.000 0.195 265 D C 1.766 178.047 176.300 -0.031 0.000 0.997 265 D CA 1.278 55.265 54.000 -0.023 0.000 0.840 265 D CB -0.002 40.791 40.800 -0.010 0.000 0.947 265 D HN 0.415 nan 8.370 nan 0.000 0.452 266 R N 0.800 121.285 120.500 -0.024 0.000 2.193 266 R HA -0.085 4.256 4.340 0.002 0.000 0.229 266 R C 2.116 178.382 176.300 -0.058 0.000 1.110 266 R CA 0.897 56.972 56.100 -0.042 0.000 0.988 266 R CB 0.123 30.399 30.300 -0.039 0.000 0.871 266 R HN 0.032 nan 8.270 nan 0.000 0.458 267 R N -0.797 119.672 120.500 -0.051 0.000 2.307 267 R HA 0.138 4.479 4.340 0.002 0.000 0.200 267 R C 1.808 178.067 176.300 -0.069 0.000 0.893 267 R CA 0.713 56.782 56.100 -0.052 0.000 1.042 267 R CB 0.121 30.396 30.300 -0.041 0.000 1.059 267 R HN 0.193 nan 8.270 nan 0.000 0.530 268 A N 1.915 124.682 122.820 -0.089 0.000 1.954 268 A HA -0.295 4.026 4.320 0.002 0.000 0.222 268 A C 2.032 179.536 177.584 -0.133 0.000 1.199 268 A CA 2.040 53.993 52.037 -0.141 0.000 0.657 268 A CB -0.427 18.505 19.000 -0.114 0.000 0.823 268 A HN 0.365 nan 8.150 nan 0.000 0.463 269 K N -0.663 119.692 120.400 -0.075 0.000 2.067 269 K HA -0.019 4.302 4.320 0.002 0.000 0.203 269 K C 1.825 178.427 176.600 0.003 0.000 1.048 269 K CA 1.296 57.558 56.287 -0.041 0.000 0.954 269 K CB -0.154 32.333 32.500 -0.022 0.000 0.737 269 K HN 0.448 nan 8.250 nan 0.000 0.444 270 V N -0.611 119.305 119.914 0.004 0.000 3.041 270 V HA -0.045 4.076 4.120 0.002 0.000 0.260 270 V C 1.941 178.078 176.094 0.071 0.000 1.105 270 V CA 0.957 63.279 62.300 0.037 0.000 1.125 270 V CB -0.554 31.276 31.823 0.011 0.000 0.730 270 V HN 0.293 nan 8.190 nan 0.000 0.479 271 I N -0.315 120.285 120.570 0.049 0.000 2.361 271 I HA -0.188 3.983 4.170 0.002 0.000 0.251 271 I C 2.276 178.515 176.117 0.204 0.000 1.133 271 I CA 1.581 62.943 61.300 0.105 0.000 1.413 271 I CB 0.073 38.105 38.000 0.054 0.000 1.073 271 I HN 0.428 nan 8.210 nan 0.000 0.424 272 L N 1.204 122.534 121.223 0.179 0.000 2.042 272 L HA -0.187 4.154 4.340 0.002 0.000 0.210 272 L C 2.512 179.598 176.870 0.361 0.000 1.076 272 L CA 2.292 57.286 54.840 0.256 0.000 0.749 272 L CB -0.801 41.285 42.059 0.045 0.000 0.893 272 L HN 0.266 nan 8.230 nan 0.000 0.432 273 A N -0.818 122.148 122.820 0.243 0.000 1.930 273 A HA -0.020 4.301 4.320 0.002 0.000 0.217 273 A C 2.317 180.103 177.584 0.336 0.000 1.175 273 A CA 1.355 53.473 52.037 0.135 0.000 0.627 273 A CB -1.455 17.546 19.000 0.002 0.000 0.815 273 A HN 0.529 nan 8.150 nan 0.000 0.443 274 G N 0.119 109.092 108.800 0.287 0.000 2.402 274 G HA2 -0.166 3.795 3.960 0.002 0.000 0.216 274 G HA3 -0.166 3.795 3.960 0.002 0.000 0.216 274 G C 1.509 176.669 174.900 0.433 0.000 1.162 274 G CA 1.079 46.369 45.100 0.317 0.000 0.777 274 G HN 0.473 nan 8.290 nan 0.000 0.539 275 I N 1.333 122.162 120.570 0.432 0.000 2.226 275 I HA -0.100 4.071 4.170 0.002 0.000 0.245 275 I C 3.069 179.419 176.117 0.390 0.000 1.100 275 I CA 0.964 62.533 61.300 0.448 0.000 1.374 275 I CB -0.453 37.854 38.000 0.511 0.000 1.057 275 I HN 0.247 nan 8.210 nan 0.000 0.413 276 G N 1.220 110.256 108.800 0.395 0.000 2.442 276 G HA2 -0.208 3.753 3.960 0.002 0.000 0.219 276 G HA3 -0.208 3.753 3.960 0.002 0.000 0.219 276 G C 1.696 176.765 174.900 0.283 0.000 1.141 276 G CA 0.586 45.864 45.100 0.296 0.000 0.763 276 G HN 0.319 nan 8.290 nan 0.000 0.554 277 I N -0.381 120.341 120.570 0.254 0.000 2.163 277 I HA -0.155 4.016 4.170 0.002 0.000 0.243 277 I C 2.453 178.555 176.117 -0.025 0.000 1.085 277 I CA 1.096 62.430 61.300 0.057 0.000 1.347 277 I CB -0.288 37.678 38.000 -0.057 0.000 1.044 277 I HN 0.109 nan 8.210 nan 0.000 0.408 278 F N -0.102 119.922 119.950 0.123 0.000 2.186 278 F HA -0.192 4.337 4.527 0.002 0.000 0.299 278 F C 2.228 178.072 175.800 0.074 0.000 1.090 278 F CA 0.855 58.906 58.000 0.085 0.000 1.307 278 F CB -0.417 38.614 39.000 0.051 0.000 1.019 278 F HN -0.009 nan 8.300 nan 0.000 0.489 279 L N 0.720 122.062 121.223 0.198 0.000 1.976 279 L HA -0.215 4.126 4.340 0.002 0.000 0.209 279 L C 2.440 179.406 176.870 0.161 0.000 1.071 279 L CA 1.879 56.731 54.840 0.020 0.000 0.746 279 L CB -0.859 41.128 42.059 -0.119 0.000 0.890 279 L HN -0.062 nan 8.230 nan 0.000 0.432 280 K N -1.129 119.375 120.400 0.172 0.000 2.152 280 K HA -0.136 4.185 4.320 0.002 0.000 0.206 280 K C 1.879 178.584 176.600 0.176 0.000 1.048 280 K CA 2.029 58.406 56.287 0.150 0.000 0.933 280 K CB -0.625 31.958 32.500 0.138 0.000 0.721 280 K HN 0.404 nan 8.250 nan 0.000 0.447 281 T N 0.974 115.646 114.554 0.197 0.000 2.777 281 T HA -0.062 4.289 4.350 0.002 0.000 0.266 281 T C 1.678 176.580 174.700 0.337 0.000 1.040 281 T CA 1.460 63.723 62.100 0.272 0.000 1.141 281 T CB -0.162 68.820 68.868 0.190 0.000 0.868 281 T HN 0.129 nan 8.240 nan 0.000 0.444 282 L N 0.640 122.042 121.223 0.298 0.000 2.056 282 L HA -0.068 4.273 4.340 0.002 0.000 0.207 282 L C 2.815 179.849 176.870 0.273 0.000 1.078 282 L CA 1.362 56.390 54.840 0.313 0.000 0.749 282 L CB -0.478 41.814 42.059 0.388 0.000 0.901 282 L HN 0.341 nan 8.230 nan 0.000 0.433 283 E N 0.678 121.036 120.200 0.262 0.000 2.031 283 E HA -0.247 4.104 4.350 0.002 0.000 0.193 283 E C 2.309 178.945 176.600 0.059 0.000 0.994 283 E CA 1.391 57.840 56.400 0.082 0.000 0.800 283 E CB 0.113 29.857 29.700 0.072 0.000 0.752 283 E HN 0.288 nan 8.360 nan 0.000 0.447 284 I N 0.506 121.133 120.570 0.096 0.000 2.163 284 I HA -0.249 3.922 4.170 0.002 0.000 0.243 284 I C 1.986 178.063 176.117 -0.067 0.000 1.085 284 I CA 1.387 62.684 61.300 -0.006 0.000 1.347 284 I CB -1.106 36.881 38.000 -0.021 0.000 1.044 284 I HN 0.138 nan 8.210 nan 0.000 0.408 285 F N 0.931 120.897 119.950 0.027 0.000 2.804 285 F HA 0.070 4.599 4.527 0.002 0.000 0.303 285 F C 0.860 176.682 175.800 0.036 0.000 1.154 285 F CA -0.141 57.886 58.000 0.045 0.000 1.401 285 F CB -0.699 38.353 39.000 0.087 0.000 1.106 285 F HN 0.181 nan 8.300 nan 0.000 0.568 286 E N 0.597 120.875 120.200 0.130 0.000 2.228 286 E HA -0.229 4.122 4.350 0.002 0.000 0.213 286 E C -0.395 176.260 176.600 0.093 0.000 1.282 286 E CA 0.269 56.707 56.400 0.064 0.000 0.707 286 E CB -1.026 28.686 29.700 0.020 0.000 1.150 286 E HN 0.152 nan 8.360 nan 0.000 0.362 287 K N 0.895 121.370 120.400 0.125 0.000 2.371 287 K HA 0.315 4.636 4.320 0.002 0.000 0.251 287 K C -0.217 176.448 176.600 0.108 0.000 0.934 287 K CA -0.681 55.676 56.287 0.117 0.000 0.798 287 K CB 1.933 34.520 32.500 0.145 0.000 1.204 287 K HN 0.079 nan 8.250 nan 0.000 0.427 291 I N 1.238 121.789 120.570 -0.033 0.000 2.428 291 I HA 0.681 4.852 4.170 0.002 0.000 0.296 291 I C -0.030 176.035 176.117 -0.086 0.000 0.985 291 I CA -0.565 60.692 61.300 -0.072 0.000 1.260 291 I CB 1.858 39.795 38.000 -0.106 0.000 1.389 291 I HN 0.454 nan 8.210 nan 0.000 0.484 292 V N 4.455 124.306 119.914 -0.105 0.000 2.439 292 V HA 0.483 4.604 4.120 0.002 0.000 0.282 292 V C 0.100 176.120 176.094 -0.124 0.000 1.039 292 V CA -0.373 61.872 62.300 -0.093 0.000 0.913 292 V CB 1.476 33.264 31.823 -0.058 0.000 0.983 292 V HN 0.781 nan 8.190 nan 0.000 0.460 293 S N 2.082 117.763 115.700 -0.031 0.000 2.473 293 S HA 0.321 4.792 4.470 0.002 0.000 0.307 293 S C 0.508 175.276 174.600 0.279 0.000 1.094 293 S CA -0.554 57.693 58.200 0.080 0.000 1.070 293 S CB 1.567 64.832 63.200 0.108 0.000 1.019 293 S HN 0.910 nan 8.310 nan 0.000 0.480 294 D N 3.248 123.983 120.400 0.559 0.000 2.323 294 D HA 0.109 4.750 4.640 0.002 0.000 0.209 294 D C -0.314 176.253 176.300 0.445 0.000 0.973 294 D CA 0.375 54.632 54.000 0.429 0.000 0.874 294 D CB 0.229 41.266 40.800 0.394 0.000 0.930 294 D HN 0.463 nan 8.370 nan 0.000 0.521 295 W N 0.215 121.588 121.300 0.123 0.000 2.376 295 W HA 0.633 5.294 4.660 0.001 0.000 0.322 295 W C 0.887 177.441 176.519 0.058 0.000 1.160 295 W CA -0.478 56.896 57.345 0.049 0.000 1.218 295 W CB 1.372 30.847 29.460 0.025 0.000 1.205 295 W HN -0.017 nan 8.180 nan 0.000 0.559 296 G N 0.787 109.667 108.800 0.133 0.000 2.793 296 G HA2 0.234 4.195 3.960 0.002 0.000 0.248 296 G HA3 0.234 4.195 3.960 0.002 0.000 0.248 296 G C 0.006 174.915 174.900 0.015 0.000 1.198 296 G CA -0.233 44.919 45.100 0.086 0.000 0.865 296 G HN 0.453 nan 8.290 nan 0.000 0.534 297 L N 0.810 122.045 121.223 0.019 0.000 1.997 297 L HA -0.155 4.186 4.340 0.002 0.000 0.227 297 L C 2.856 179.648 176.870 -0.128 0.000 1.087 297 L CA 2.797 57.633 54.840 -0.006 0.000 0.797 297 L CB -0.678 41.381 42.059 -0.000 0.000 0.902 297 L HN 0.582 nan 8.230 nan 0.000 0.441 298 R N -0.857 119.545 120.500 -0.163 0.000 2.105 298 R HA -0.192 4.149 4.340 0.002 0.000 0.239 298 R C 2.047 178.147 176.300 -0.333 0.000 1.135 298 R CA 1.747 57.704 56.100 -0.238 0.000 0.967 298 R CB -0.335 29.839 30.300 -0.211 0.000 0.861 298 R HN 0.494 nan 8.270 nan 0.000 0.442 299 E N -0.649 119.299 120.200 -0.420 0.000 2.170 299 E HA -0.018 4.333 4.350 0.002 0.000 0.191 299 E C 1.948 178.316 176.600 -0.387 0.000 0.981 299 E CA 1.006 57.001 56.400 -0.675 0.000 0.830 299 E CB -0.227 28.675 29.700 -1.331 0.000 0.775 299 E HN 0.434 nan 8.360 nan 0.000 0.470 300 G N 0.485 109.187 108.800 -0.163 0.000 2.422 300 G HA2 -0.222 3.739 3.960 0.002 0.000 0.218 300 G HA3 -0.222 3.739 3.960 0.002 0.000 0.218 300 G C 1.689 176.603 174.900 0.023 0.000 1.146 300 G CA 0.791 45.912 45.100 0.035 0.000 0.769 300 G HN 0.185 nan 8.290 nan 0.000 0.547 301 V N 0.990 120.764 119.914 -0.234 0.000 2.407 301 V HA -0.139 3.982 4.120 0.002 0.000 0.248 301 V C 2.903 178.891 176.094 -0.176 0.000 1.055 301 V CA 1.409 63.470 62.300 -0.397 0.000 1.049 301 V CB -0.360 31.119 31.823 -0.572 0.000 0.662 301 V HN 0.362 nan 8.190 nan 0.000 0.455 302 L N -0.694 120.404 121.223 -0.208 0.000 2.046 302 L HA -0.135 4.206 4.340 0.002 0.000 0.208 302 L C 2.474 179.268 176.870 -0.127 0.000 1.077 302 L CA 1.090 55.818 54.840 -0.187 0.000 0.747 302 L CB -0.734 41.158 42.059 -0.277 0.000 0.896 302 L HN 0.187 nan 8.230 nan 0.000 0.432 303 V N -0.846 119.001 119.914 -0.112 0.000 2.343 303 V HA -0.300 3.821 4.120 0.002 0.000 0.247 303 V C 2.736 178.854 176.094 0.039 0.000 1.051 303 V CA 2.067 64.325 62.300 -0.070 0.000 1.036 303 V CB -0.413 31.416 31.823 0.010 0.000 0.654 303 V HN 0.484 nan 8.190 nan 0.000 0.451 304 S N -1.143 114.625 115.700 0.113 0.000 2.368 304 S HA -0.117 4.354 4.470 0.002 0.000 0.225 304 S C 1.180 175.838 174.600 0.096 0.000 1.030 304 S CA 0.902 59.199 58.200 0.161 0.000 0.999 304 S CB -0.241 63.158 63.200 0.332 0.000 0.844 304 S HN 0.609 nan 8.310 nan 0.000 0.459 308 K N 0.662 121.083 120.400 0.035 0.000 2.288 308 K HA -0.130 4.191 4.320 0.002 0.000 0.201 308 K C 1.600 178.213 176.600 0.021 0.000 1.048 308 K CA 1.292 57.597 56.287 0.029 0.000 0.956 308 K CB 0.291 32.810 32.500 0.033 0.000 0.746 308 K HN 0.111 nan 8.250 nan 0.000 0.461 309 E N 1.867 122.079 120.200 0.019 0.000 2.076 309 E HA -0.082 4.269 4.350 0.002 0.000 0.190 309 E C 0.394 177.004 176.600 0.017 0.000 0.979 309 E CA 0.673 57.083 56.400 0.016 0.000 0.807 309 E CB -0.087 29.621 29.700 0.013 0.000 0.761 309 E HN 0.396 nan 8.360 nan 0.000 0.454 310 N N 0.000 118.712 118.700 0.019 0.000 1.763 310 N HA 0.000 4.741 4.740 0.002 0.000 0.220 310 N CA 0.000 53.062 53.050 0.020 0.000 0.885 310 N CB 0.000 38.502 38.487 0.025 0.000 1.341 310 N HN 0.000 nan 8.380 nan 0.000 0.667