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 3q09_1_C DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.663 176.600 0.106 0.000 0.988 8 K CA 0.000 56.321 56.287 0.057 0.000 0.838 8 K CB 0.000 32.522 32.500 0.036 0.000 1.064 9 I N 3.149 123.777 120.570 0.097 0.000 2.497 9 I HA 0.261 4.399 4.170 -0.053 0.000 0.284 9 I C -0.866 175.290 176.117 0.065 0.000 1.060 9 I CA -0.508 60.865 61.300 0.121 0.000 1.071 9 I CB 1.862 39.913 38.000 0.086 0.000 1.216 9 I HN 0.463 nan 8.210 nan 0.000 0.442 10 E N 5.561 125.804 120.200 0.072 0.000 2.171 10 E HA 0.307 4.625 4.350 -0.053 0.000 0.271 10 E C 0.535 177.148 176.600 0.021 0.000 0.916 10 E CA -0.582 55.841 56.400 0.038 0.000 0.774 10 E CB 2.796 32.521 29.700 0.042 0.000 1.128 10 E HN 0.513 nan 8.360 nan 0.000 0.403 11 R N 2.827 123.327 120.500 -0.001 0.000 2.094 11 R HA -0.178 4.130 4.340 -0.053 0.000 0.239 11 R C 1.904 178.200 176.300 -0.006 0.000 1.137 11 R CA 2.274 58.364 56.100 -0.016 0.000 0.943 11 R CB -0.612 29.676 30.300 -0.020 0.000 0.850 11 R HN 0.715 nan 8.270 nan 0.000 0.433 12 G N -0.977 107.827 108.800 0.007 0.000 2.450 12 G HA2 -0.253 3.675 3.960 -0.053 0.000 0.220 12 G HA3 -0.253 3.675 3.960 -0.053 0.000 0.220 12 G C 1.228 176.141 174.900 0.021 0.000 1.130 12 G CA 1.377 46.485 45.100 0.013 0.000 0.760 12 G HN 0.433 nan 8.290 nan 0.000 0.557 13 T N 0.504 115.078 114.554 0.033 0.000 2.814 13 T HA 0.066 4.384 4.350 -0.053 0.000 0.254 13 T C 2.281 177.013 174.700 0.053 0.000 1.037 13 T CA 0.637 62.769 62.100 0.054 0.000 1.143 13 T CB -0.098 68.819 68.868 0.082 0.000 0.866 13 T HN 0.193 nan 8.240 nan 0.000 0.431 14 I N 0.920 121.509 120.570 0.033 0.000 2.454 14 I HA -0.022 4.116 4.170 -0.053 0.000 0.254 14 I C 1.320 177.398 176.117 -0.066 0.000 1.156 14 I CA 1.137 62.408 61.300 -0.048 0.000 1.433 14 I CB 0.011 37.900 38.000 -0.187 0.000 1.082 14 I HN 0.194 nan 8.210 nan 0.000 0.432 15 L N -0.344 120.854 121.223 -0.041 0.000 2.627 15 L HA 0.008 4.316 4.340 -0.053 0.000 0.233 15 L C 1.479 178.328 176.870 -0.036 0.000 1.144 15 L CA 0.327 55.140 54.840 -0.045 0.000 0.892 15 L CB -0.331 41.707 42.059 -0.035 0.000 1.039 15 L HN 0.120 nan 8.230 nan 0.000 0.442 16 T N -1.877 112.668 114.554 -0.014 0.000 3.004 16 T HA 0.160 4.478 4.350 -0.053 0.000 0.266 16 T C 0.559 175.263 174.700 0.006 0.000 0.986 16 T CA 0.034 62.134 62.100 -0.000 0.000 0.902 16 T CB 0.589 69.467 68.868 0.018 0.000 1.118 16 T HN 0.187 nan 8.240 nan 0.000 0.522 17 Q N 1.764 121.571 119.800 0.011 0.000 2.297 17 Q HA 0.437 4.745 4.340 -0.053 0.000 0.268 17 Q C -2.634 173.375 176.000 0.016 0.000 1.045 17 Q CA -2.396 53.430 55.803 0.039 0.000 0.861 17 Q CB 2.245 31.049 28.738 0.110 0.000 1.344 17 Q HN 0.141 nan 8.270 nan 0.000 0.452 18 P HA 0.159 nan 4.420 nan 0.000 0.279 18 P C -0.063 177.237 177.300 0.000 0.000 1.252 18 P CA 0.127 63.225 63.100 -0.003 0.000 0.811 18 P CB 0.928 32.626 31.700 -0.004 0.000 1.035 19 G N -0.318 108.444 108.800 -0.063 0.000 2.147 19 G HA2 -0.158 3.769 3.960 -0.053 0.000 0.244 19 G HA3 -0.158 3.769 3.960 -0.053 0.000 0.244 19 G C -0.248 174.543 174.900 -0.183 0.000 1.005 19 G CA -0.109 44.919 45.100 -0.119 0.000 0.713 19 G HN 0.527 nan 8.290 nan 0.000 0.515 20 V N 0.678 120.481 119.914 -0.186 0.000 2.435 20 V HA 0.672 4.760 4.120 -0.053 0.000 0.290 20 V C 0.132 176.127 176.094 -0.166 0.000 1.030 20 V CA -0.803 61.404 62.300 -0.154 0.000 0.881 20 V CB 1.247 33.004 31.823 -0.110 0.000 0.983 20 V HN 0.212 nan 8.190 nan 0.000 0.445 21 F N 2.787 122.771 119.950 0.057 0.000 2.411 21 F HA 0.632 5.123 4.527 -0.060 0.000 0.350 21 F C 0.987 176.780 175.800 -0.011 0.000 1.114 21 F CA -0.203 57.836 58.000 0.066 0.000 1.135 21 F CB 1.382 40.398 39.000 0.026 0.000 1.120 21 F HN 0.529 nan 8.300 nan 0.000 0.495 22 G N 2.301 111.150 108.800 0.080 0.000 2.372 22 G HA2 0.557 4.485 3.960 -0.053 0.000 0.323 22 G HA3 0.557 4.485 3.960 -0.053 0.000 0.323 22 G C -1.577 173.212 174.900 -0.186 0.000 1.152 22 G CA -0.570 44.301 45.100 -0.381 0.000 0.906 22 G HN 0.472 nan 8.290 nan 0.000 0.460 23 V N 3.161 122.903 119.914 -0.286 0.000 2.357 23 V HA 0.326 4.414 4.120 -0.053 0.000 0.281 23 V C -0.880 175.122 176.094 -0.154 0.000 1.015 23 V CA -0.675 61.566 62.300 -0.097 0.000 0.827 23 V CB 0.386 32.188 31.823 -0.036 0.000 1.018 23 V HN 0.614 nan 8.190 nan 0.000 0.432 24 F N 2.410 122.355 119.950 -0.008 0.000 2.411 24 F HA 0.601 5.105 4.527 -0.039 0.000 0.350 24 F C 0.837 176.698 175.800 0.101 0.000 1.114 24 F CA -0.286 57.771 58.000 0.095 0.000 1.135 24 F CB 1.649 40.658 39.000 0.015 0.000 1.120 24 F HN 0.332 nan 8.300 nan 0.000 0.495 25 T N 3.804 118.575 114.554 0.362 0.000 2.881 25 T HA 0.484 4.802 4.350 -0.053 0.000 0.291 25 T C -0.438 174.425 174.700 0.272 0.000 0.990 25 T CA -0.773 61.455 62.100 0.213 0.000 0.976 25 T CB 1.203 70.181 68.868 0.184 0.000 0.970 25 T HN 0.211 nan 8.240 nan 0.000 0.438 26 M N 3.646 123.270 119.600 0.040 0.000 2.129 26 M HA 0.547 4.995 4.480 -0.053 0.000 0.348 26 M C -0.974 175.212 176.300 -0.190 0.000 1.116 26 M CA -0.669 54.656 55.300 0.041 0.000 1.022 26 M CB -0.028 32.563 32.600 -0.015 0.000 1.599 26 M HN 0.497 nan 8.290 nan 0.000 0.449 27 F N 1.904 121.688 119.950 -0.277 0.000 2.458 27 F HA 0.613 5.105 4.527 -0.058 0.000 0.330 27 F C 0.312 175.847 175.800 -0.440 0.000 1.082 27 F CA -0.688 57.090 58.000 -0.371 0.000 0.995 27 F CB 1.508 40.019 39.000 -0.815 0.000 1.170 27 F HN 0.343 nan 8.300 nan 0.000 0.478 28 K N 3.984 124.382 120.400 -0.003 0.000 2.413 28 K HA 0.487 4.775 4.320 -0.053 0.000 0.257 28 K C -1.346 175.262 176.600 0.013 0.000 0.946 28 K CA -0.556 55.662 56.287 -0.115 0.000 0.823 28 K CB 1.077 33.329 32.500 -0.413 0.000 1.109 28 K HN 0.665 nan 8.250 nan 0.000 0.427 29 L N 5.117 126.338 121.223 -0.003 0.000 2.462 29 L HA 0.208 4.516 4.340 -0.053 0.000 0.272 29 L C 0.834 177.749 176.870 0.074 0.000 1.166 29 L CA -0.103 54.738 54.840 0.003 0.000 0.880 29 L CB 0.324 42.315 42.059 -0.113 0.000 1.142 29 L HN 0.539 nan 8.230 nan 0.000 0.473 30 R N 4.084 124.657 120.500 0.122 0.000 2.679 30 R HA 0.113 4.421 4.340 -0.053 0.000 0.269 30 R C -1.486 174.922 176.300 0.181 0.000 1.076 30 R CA -1.498 54.690 56.100 0.147 0.000 1.160 30 R CB 0.226 30.616 30.300 0.150 0.000 1.054 30 R HN 0.360 nan 8.270 nan 0.000 0.507 31 P HA -0.145 nan 4.420 nan 0.000 0.222 31 P C 0.140 177.531 177.300 0.152 0.000 1.147 31 P CA 1.155 64.340 63.100 0.142 0.000 0.790 31 P CB 0.106 31.865 31.700 0.098 0.000 0.780 32 D N -2.016 118.478 120.400 0.156 0.000 2.336 32 D HA -0.134 4.474 4.640 -0.053 0.000 0.229 32 D C 1.488 177.901 176.300 0.187 0.000 1.061 32 D CA -0.077 54.004 54.000 0.134 0.000 0.875 32 D CB -0.999 39.861 40.800 0.100 0.000 0.904 32 D HN 0.381 nan 8.370 nan 0.000 0.525 33 W N 2.192 123.517 121.300 0.042 0.000 2.453 33 W HA -0.032 4.597 4.660 -0.051 0.000 0.289 33 W C 0.703 177.238 176.519 0.028 0.000 1.215 33 W CA 0.276 57.644 57.345 0.039 0.000 1.297 33 W CB -0.105 29.391 29.460 0.059 0.000 1.113 33 W HN -0.142 nan 8.180 nan 0.000 0.551 34 N N 1.316 120.019 118.700 0.005 0.000 2.573 34 N HA -0.118 4.590 4.740 -0.053 0.000 0.187 34 N C 1.053 176.474 175.510 -0.147 0.000 1.107 34 N CA 1.084 54.047 53.050 -0.145 0.000 0.918 34 N CB -0.264 38.218 38.487 -0.007 0.000 0.966 34 N HN 0.376 nan 8.380 nan 0.000 0.448 35 K N 0.278 120.623 120.400 -0.093 0.000 2.358 35 K HA 0.178 4.466 4.320 -0.053 0.000 0.200 35 K C -0.018 176.523 176.600 -0.098 0.000 1.030 35 K CA -0.112 56.130 56.287 -0.074 0.000 1.097 35 K CB 1.022 33.512 32.500 -0.018 0.000 0.862 35 K HN -0.111 nan 8.250 nan 0.000 0.534 36 V N 4.143 123.960 119.914 -0.162 0.000 2.599 36 V HA 0.016 4.104 4.120 -0.053 0.000 0.300 36 V C -2.240 173.719 176.094 -0.226 0.000 1.034 36 V CA -1.290 60.897 62.300 -0.188 0.000 1.115 36 V CB 0.178 31.832 31.823 -0.282 0.000 0.934 36 V HN 0.098 nan 8.190 nan 0.000 0.485 37 P HA 0.071 nan 4.420 nan 0.000 0.271 37 P C -0.228 176.978 177.300 -0.156 0.000 1.233 37 P CA -0.094 62.928 63.100 -0.130 0.000 0.764 37 P CB 0.644 32.294 31.700 -0.083 0.000 0.825 38 V N 3.516 123.336 119.914 -0.157 0.000 2.500 38 V HA 0.178 4.266 4.120 -0.053 0.000 0.267 38 V C 0.887 176.921 176.094 -0.100 0.000 0.977 38 V CA 1.984 64.198 62.300 -0.144 0.000 1.151 38 V CB -1.336 30.415 31.823 -0.119 0.000 1.013 38 V HN 0.879 nan 8.190 nan 0.000 0.467 39 A N 4.380 127.143 122.820 -0.096 0.000 3.563 39 A HA -0.029 4.259 4.320 -0.053 0.000 0.182 39 A C 1.536 179.084 177.584 -0.059 0.000 1.299 39 A CA 0.514 52.512 52.037 -0.064 0.000 1.187 39 A CB -0.903 18.064 19.000 -0.055 0.000 0.836 39 A HN 0.590 nan 8.150 nan 0.000 0.400 40 E N 0.204 120.361 120.200 -0.071 0.000 2.106 40 E HA -0.074 4.244 4.350 -0.053 0.000 0.192 40 E C 2.117 178.681 176.600 -0.061 0.000 0.984 40 E CA 1.122 57.488 56.400 -0.056 0.000 0.806 40 E CB -0.031 29.635 29.700 -0.057 0.000 0.750 40 E HN 0.530 nan 8.360 nan 0.000 0.458 41 R N 0.115 120.524 120.500 -0.151 0.000 2.090 41 R HA -0.050 4.258 4.340 -0.053 0.000 0.228 41 R C 2.168 178.444 176.300 -0.039 0.000 1.110 41 R CA 0.880 56.856 56.100 -0.206 0.000 0.973 41 R CB 0.158 30.162 30.300 -0.493 0.000 0.869 41 R HN -0.092 nan 8.270 nan 0.000 0.440 42 K N -0.562 119.806 120.400 -0.054 0.000 2.155 42 K HA 0.007 4.295 4.320 -0.053 0.000 0.203 42 K C 1.839 178.439 176.600 0.000 0.000 1.052 42 K CA 1.228 57.503 56.287 -0.019 0.000 0.948 42 K CB -0.322 32.158 32.500 -0.033 0.000 0.728 42 K HN 0.263 nan 8.250 nan 0.000 0.448 43 G N 0.582 109.379 108.800 -0.004 0.000 2.776 43 G HA2 -0.044 3.884 3.960 -0.053 0.000 0.209 43 G HA3 -0.044 3.884 3.960 -0.053 0.000 0.209 43 G C 1.475 176.389 174.900 0.023 0.000 1.145 43 G CA 0.733 45.836 45.100 0.004 0.000 0.791 43 G HN 0.299 nan 8.290 nan 0.000 0.530 44 A N 0.989 123.842 122.820 0.053 0.000 1.929 44 A HA 0.370 4.658 4.320 -0.053 0.000 0.216 44 A C 2.744 180.354 177.584 0.044 0.000 1.176 44 A CA 1.812 53.898 52.037 0.082 0.000 0.628 44 A CB -0.520 18.611 19.000 0.219 0.000 0.816 44 A HN 0.566 nan 8.150 nan 0.000 0.444 45 A N -0.097 122.744 122.820 0.035 0.000 1.877 45 A HA -0.149 4.139 4.320 -0.053 0.000 0.216 45 A C 1.946 179.538 177.584 0.014 0.000 1.186 45 A CA 2.068 54.111 52.037 0.010 0.000 0.620 45 A CB -0.523 18.476 19.000 -0.002 0.000 0.822 45 A HN 0.481 nan 8.150 nan 0.000 0.443 46 E N 0.105 120.313 120.200 0.013 0.000 2.209 46 E HA -0.204 4.114 4.350 -0.053 0.000 0.196 46 E C 1.894 178.508 176.600 0.023 0.000 0.993 46 E CA 1.608 58.017 56.400 0.015 0.000 0.819 46 E CB -0.213 29.492 29.700 0.009 0.000 0.745 46 E HN 0.722 nan 8.360 nan 0.000 0.477 47 E N -0.722 119.490 120.200 0.021 0.000 2.072 47 E HA -0.107 4.211 4.350 -0.053 0.000 0.190 47 E C 1.950 178.572 176.600 0.038 0.000 0.982 47 E CA 1.051 57.461 56.400 0.018 0.000 0.803 47 E CB 0.172 29.871 29.700 -0.002 0.000 0.755 47 E HN 0.191 nan 8.360 nan 0.000 0.453 48 V N 1.668 121.617 119.914 0.059 0.000 2.295 48 V HA -0.252 3.836 4.120 -0.053 0.000 0.246 48 V C 2.512 178.688 176.094 0.136 0.000 1.049 48 V CA 1.855 64.235 62.300 0.132 0.000 1.024 48 V CB -0.477 31.449 31.823 0.171 0.000 0.648 48 V HN 0.240 nan 8.190 nan 0.000 0.447 49 K N -0.074 120.377 120.400 0.085 0.000 2.074 49 K HA -0.244 4.044 4.320 -0.053 0.000 0.209 49 K C 2.273 178.923 176.600 0.083 0.000 1.048 49 K CA 1.729 58.059 56.287 0.072 0.000 0.926 49 K CB -0.111 32.411 32.500 0.037 0.000 0.713 49 K HN 0.400 nan 8.250 nan 0.000 0.444 50 K N 0.286 120.730 120.400 0.073 0.000 2.103 50 K HA -0.116 4.172 4.320 -0.053 0.000 0.204 50 K C 2.108 178.776 176.600 0.114 0.000 1.052 50 K CA 0.683 57.013 56.287 0.073 0.000 0.945 50 K CB -0.094 32.434 32.500 0.047 0.000 0.722 50 K HN 0.059 nan 8.250 nan 0.000 0.443 51 L N 1.670 122.974 121.223 0.134 0.000 2.017 51 L HA -0.155 4.153 4.340 -0.053 0.000 0.208 51 L C 1.932 179.026 176.870 0.373 0.000 1.073 51 L CA 1.520 56.480 54.840 0.199 0.000 0.745 51 L CB -0.199 41.906 42.059 0.077 0.000 0.894 51 L HN 0.115 nan 8.230 nan 0.000 0.432 52 I N -0.588 120.182 120.570 0.334 0.000 2.226 52 I HA -0.306 3.832 4.170 -0.053 0.000 0.245 52 I C 2.382 178.613 176.117 0.190 0.000 1.100 52 I CA 1.546 63.018 61.300 0.287 0.000 1.374 52 I CB -0.418 37.681 38.000 0.165 0.000 1.057 52 I HN 0.356 nan 8.210 nan 0.000 0.413 53 E N 0.842 121.126 120.200 0.141 0.000 2.077 53 E HA -0.281 4.037 4.350 -0.053 0.000 0.193 53 E C 2.165 178.825 176.600 0.100 0.000 0.989 53 E CA 1.185 57.640 56.400 0.093 0.000 0.800 53 E CB -0.148 29.588 29.700 0.061 0.000 0.746 53 E HN 0.355 nan 8.360 nan 0.000 0.452 54 K N 0.570 121.051 120.400 0.135 0.000 2.211 54 K HA -0.185 4.103 4.320 -0.053 0.000 0.204 54 K C 0.808 177.382 176.600 -0.043 0.000 1.047 54 K CA 1.418 57.738 56.287 0.054 0.000 0.935 54 K CB -0.019 32.522 32.500 0.068 0.000 0.728 54 K HN 0.231 nan 8.250 nan 0.000 0.452 55 H N -0.296 118.836 119.070 0.103 0.000 2.520 55 H HA 0.194 4.715 4.556 -0.058 0.000 0.284 55 H C 1.029 176.368 175.328 0.019 0.000 1.037 55 H CA -0.140 55.959 56.048 0.085 0.000 1.168 55 H CB 0.642 30.504 29.762 0.167 0.000 1.497 55 H HN 0.151 nan 8.280 nan 0.000 0.547 56 K N 0.582 121.040 120.400 0.097 0.000 2.162 56 K HA -0.284 4.004 4.320 -0.053 0.000 0.219 56 K C 0.493 177.115 176.600 0.037 0.000 1.038 56 K CA 2.286 58.599 56.287 0.043 0.000 0.946 56 K CB 0.027 32.544 32.500 0.030 0.000 0.783 56 K HN 0.328 nan 8.250 nan 0.000 0.470 57 D N -1.154 119.271 120.400 0.042 0.000 2.349 57 D HA 0.038 4.646 4.640 -0.053 0.000 0.214 57 D C 0.930 177.272 176.300 0.071 0.000 1.063 57 D CA 0.208 54.236 54.000 0.048 0.000 0.847 57 D CB 0.229 41.047 40.800 0.030 0.000 0.933 57 D HN 0.262 nan 8.370 nan 0.000 0.513 58 N N -0.089 118.664 118.700 0.088 0.000 2.545 58 N HA 0.025 4.733 4.740 -0.053 0.000 0.190 58 N C 0.743 176.297 175.510 0.072 0.000 1.043 58 N CA 0.467 53.586 53.050 0.115 0.000 0.879 58 N CB 1.556 40.165 38.487 0.203 0.000 1.210 58 N HN 0.085 nan 8.380 nan 0.000 0.437 59 V N -1.438 118.477 119.914 0.003 0.000 3.188 59 V HA 0.581 4.669 4.120 -0.053 0.000 0.305 59 V C -1.107 174.878 176.094 -0.182 0.000 1.232 59 V CA -1.256 60.969 62.300 -0.126 0.000 1.043 59 V CB 2.409 34.085 31.823 -0.246 0.000 1.068 59 V HN -0.101 nan 8.190 nan 0.000 0.439 60 L N 2.363 123.457 121.223 -0.215 0.000 2.282 60 L HA 0.789 5.097 4.340 -0.053 0.000 0.288 60 L C -0.440 176.262 176.870 -0.281 0.000 1.033 60 L CA -0.032 54.684 54.840 -0.206 0.000 0.807 60 L CB 1.490 43.452 42.059 -0.163 0.000 1.209 60 L HN 0.686 nan 8.230 nan 0.000 0.423 61 V N 4.550 124.299 119.914 -0.276 0.000 2.459 61 V HA 0.533 4.621 4.120 -0.053 0.000 0.295 61 V C -0.544 175.449 176.094 -0.169 0.000 1.029 61 V CA -0.712 61.420 62.300 -0.279 0.000 0.874 61 V CB 1.585 33.194 31.823 -0.356 0.000 0.985 61 V HN 0.692 nan 8.190 nan 0.000 0.438 62 D N 3.049 123.359 120.400 -0.151 0.000 2.433 62 D HA 0.677 5.285 4.640 -0.053 0.000 0.236 62 D C -1.264 174.754 176.300 -0.471 0.000 1.026 62 D CA -0.366 53.452 54.000 -0.304 0.000 0.884 62 D CB 2.978 43.634 40.800 -0.240 0.000 1.384 62 D HN 0.354 nan 8.370 nan 0.000 0.477 63 L N 2.298 123.015 121.223 -0.844 0.000 2.470 63 L HA 0.431 4.739 4.340 -0.053 0.000 0.268 63 L C -1.998 174.258 176.870 -1.024 0.000 0.964 63 L CA -0.481 53.810 54.840 -0.914 0.000 0.839 63 L CB 1.355 42.975 42.059 -0.732 0.000 1.276 63 L HN 0.279 nan 8.230 nan 0.000 0.403 64 Y N 4.384 124.316 120.300 -0.614 0.000 2.524 64 Y HA 0.680 5.191 4.550 -0.065 0.000 0.344 64 Y C -0.693 175.063 175.900 -0.240 0.000 1.012 64 Y CA -1.019 56.770 58.100 -0.518 0.000 1.068 64 Y CB 1.933 39.817 38.460 -0.959 0.000 1.249 64 Y HN 0.525 nan 8.280 nan 0.000 0.468 65 L N 2.290 123.595 121.223 0.136 0.000 2.280 65 L HA 0.468 4.776 4.340 -0.053 0.000 0.287 65 L C 0.602 177.607 176.870 0.226 0.000 1.023 65 L CA 0.115 55.069 54.840 0.191 0.000 0.819 65 L CB 0.917 43.112 42.059 0.225 0.000 1.212 65 L HN 0.870 nan 8.230 nan 0.000 0.420 66 T N 0.655 115.352 114.554 0.237 0.000 3.003 66 T HA 0.210 4.528 4.350 -0.053 0.000 0.261 66 T C 0.921 175.699 174.700 0.131 0.000 1.003 66 T CA -0.323 61.900 62.100 0.205 0.000 0.917 66 T CB -0.186 68.827 68.868 0.241 0.000 1.084 66 T HN 0.502 nan 8.240 nan 0.000 0.522 67 R N 1.197 121.774 120.500 0.128 0.000 2.537 67 R HA 0.357 4.665 4.340 -0.053 0.000 0.281 67 R C 1.559 177.907 176.300 0.079 0.000 0.988 67 R CA 1.734 57.888 56.100 0.091 0.000 1.077 67 R CB -0.506 29.856 30.300 0.103 0.000 0.932 67 R HN 0.474 nan 8.270 nan 0.000 0.409 68 G N 3.065 111.898 108.800 0.055 0.000 2.241 68 G HA2 -0.272 3.656 3.960 -0.053 0.000 0.244 68 G HA3 -0.272 3.656 3.960 -0.053 0.000 0.244 68 G C 0.451 175.376 174.900 0.042 0.000 0.998 68 G CA 0.319 45.448 45.100 0.049 0.000 0.621 68 G HN 0.546 nan 8.290 nan 0.000 0.519 69 L N -0.188 121.063 121.223 0.047 0.000 2.858 69 L HA 0.449 4.757 4.340 -0.053 0.000 0.251 69 L C 0.053 176.928 176.870 0.009 0.000 1.149 69 L CA 0.131 54.990 54.840 0.032 0.000 0.955 69 L CB 0.493 42.584 42.059 0.053 0.000 1.289 69 L HN 0.064 nan 8.230 nan 0.000 0.542 70 E N -0.720 119.482 120.200 0.004 0.000 2.321 70 E HA 0.218 4.536 4.350 -0.053 0.000 0.281 70 E C 0.002 176.573 176.600 -0.049 0.000 0.910 70 E CA -0.097 56.290 56.400 -0.022 0.000 0.770 70 E CB 2.106 31.798 29.700 -0.013 0.000 1.225 70 E HN -0.179 nan 8.360 nan 0.000 0.417 71 T N 1.139 115.657 114.554 -0.061 0.000 2.708 71 T HA -0.110 4.208 4.350 -0.053 0.000 0.266 71 T C 0.959 175.551 174.700 -0.179 0.000 1.037 71 T CA 1.413 63.460 62.100 -0.088 0.000 1.146 71 T CB -0.036 68.796 68.868 -0.060 0.000 0.865 71 T HN 0.370 nan 8.240 nan 0.000 0.435 72 N N 1.095 119.681 118.700 -0.190 0.000 2.273 72 N HA 0.222 4.930 4.740 -0.053 0.000 0.231 72 N C -0.654 174.654 175.510 -0.337 0.000 1.134 72 N CA -0.335 52.499 53.050 -0.360 0.000 0.856 72 N CB 0.558 38.980 38.487 -0.109 0.000 1.068 72 N HN 0.306 nan 8.380 nan 0.000 0.510 73 S N -1.794 113.776 115.700 -0.216 0.000 2.537 73 S HA 0.308 4.746 4.470 -0.053 0.000 0.271 73 S C -0.656 173.899 174.600 -0.075 0.000 1.148 73 S CA -0.872 57.239 58.200 -0.147 0.000 0.868 73 S CB 2.071 65.245 63.200 -0.043 0.000 1.115 73 S HN -0.130 nan 8.310 nan 0.000 0.461 74 D N 0.256 120.611 120.400 -0.075 0.000 2.394 74 D HA 0.293 4.901 4.640 -0.053 0.000 0.226 74 D C 0.239 176.653 176.300 0.189 0.000 0.990 74 D CA 1.060 55.093 54.000 0.055 0.000 0.902 74 D CB 0.394 41.250 40.800 0.093 0.000 1.038 74 D HN 0.621 nan 8.370 nan 0.000 0.499 75 F N 0.063 120.094 119.950 0.134 0.000 2.686 75 F HA 0.616 5.109 4.527 -0.057 0.000 0.311 75 F C -1.530 174.428 175.800 0.263 0.000 1.128 75 F CA -1.710 56.346 58.000 0.094 0.000 0.946 75 F CB 1.083 40.024 39.000 -0.098 0.000 1.336 75 F HN -0.204 nan 8.300 nan 0.000 0.457 76 F N -0.306 119.793 119.950 0.249 0.000 2.631 76 F HA 0.823 5.317 4.527 -0.055 0.000 0.308 76 F C -2.339 173.588 175.800 0.211 0.000 1.097 76 F CA -1.812 56.338 58.000 0.250 0.000 0.952 76 F CB 1.366 40.501 39.000 0.225 0.000 1.307 76 F HN 0.472 nan 8.300 nan 0.000 0.450 77 F N 1.871 122.082 119.950 0.434 0.000 2.425 77 F HA 0.632 5.119 4.527 -0.067 0.000 0.331 77 F C 0.170 176.103 175.800 0.222 0.000 1.085 77 F CA -0.652 57.449 58.000 0.167 0.000 1.028 77 F CB 1.842 40.886 39.000 0.073 0.000 1.177 77 F HN 0.617 nan 8.300 nan 0.000 0.487 78 R N 4.032 124.678 120.500 0.243 0.000 2.371 78 R HA 0.453 4.761 4.340 -0.053 0.000 0.312 78 R C -1.614 174.542 176.300 -0.240 0.000 0.980 78 R CA -0.579 55.417 56.100 -0.174 0.000 0.867 78 R CB 0.426 30.596 30.300 -0.218 0.000 1.163 78 R HN 0.470 nan 8.270 nan 0.000 0.492 79 I N 3.519 123.901 120.570 -0.314 0.000 2.365 79 I HA 0.282 4.420 4.170 -0.053 0.000 0.291 79 I C -0.294 175.646 176.117 -0.295 0.000 1.004 79 I CA -0.824 60.294 61.300 -0.302 0.000 1.311 79 I CB 1.275 39.123 38.000 -0.253 0.000 1.401 79 I HN 0.602 nan 8.210 nan 0.000 0.491 80 N N 4.045 122.602 118.700 -0.238 0.000 2.269 80 N HA 0.827 5.535 4.740 -0.053 0.000 0.304 80 N C -0.943 174.467 175.510 -0.167 0.000 1.072 80 N CA -0.531 52.418 53.050 -0.169 0.000 0.802 80 N CB 2.446 40.846 38.487 -0.144 0.000 1.348 80 N HN 0.768 nan 8.380 nan 0.000 0.484 81 A N 0.627 123.386 122.820 -0.101 0.000 2.594 81 A HA 0.402 4.690 4.320 -0.053 0.000 0.295 81 A C -0.975 176.603 177.584 -0.009 0.000 1.071 81 A CA -0.556 51.434 52.037 -0.077 0.000 0.685 81 A CB 0.420 19.429 19.000 0.015 0.000 1.285 81 A HN 0.718 nan 8.150 nan 0.000 0.405 82 Y N 0.158 120.557 120.300 0.164 0.000 2.457 82 Y HA 0.090 4.623 4.550 -0.027 0.000 0.292 82 Y C 0.624 176.718 175.900 0.323 0.000 1.125 82 Y CA 1.425 59.648 58.100 0.206 0.000 1.254 82 Y CB 0.456 38.984 38.460 0.115 0.000 1.012 82 Y HN 0.631 nan 8.280 nan 0.000 0.555 83 D N -0.633 119.962 120.400 0.324 0.000 2.469 83 D HA 0.156 4.764 4.640 -0.053 0.000 0.251 83 D C 0.683 176.916 176.300 -0.113 0.000 1.173 83 D CA -0.308 53.761 54.000 0.115 0.000 0.882 83 D CB 1.179 42.039 40.800 0.101 0.000 1.129 83 D HN -0.061 nan 8.370 nan 0.000 0.549 84 L N 4.371 125.266 121.223 -0.547 0.000 2.051 84 L HA -0.150 4.158 4.340 -0.053 0.000 0.214 84 L C 2.066 178.808 176.870 -0.214 0.000 1.076 84 L CA 2.523 57.047 54.840 -0.528 0.000 0.758 84 L CB -0.647 40.946 42.059 -0.777 0.000 0.890 84 L HN 0.561 nan 8.230 nan 0.000 0.433 85 A N -0.951 121.775 122.820 -0.157 0.000 1.917 85 A HA -0.290 3.998 4.320 -0.053 0.000 0.219 85 A C 2.335 179.909 177.584 -0.018 0.000 1.182 85 A CA 2.237 54.233 52.037 -0.068 0.000 0.633 85 A CB -0.547 18.428 19.000 -0.042 0.000 0.819 85 A HN 0.549 nan 8.150 nan 0.000 0.448 86 K N -0.625 119.776 120.400 0.001 0.000 2.057 86 K HA 0.003 4.291 4.320 -0.053 0.000 0.206 86 K C 2.329 178.962 176.600 0.054 0.000 1.050 86 K CA 0.972 57.293 56.287 0.057 0.000 0.935 86 K CB -0.328 32.221 32.500 0.082 0.000 0.715 86 K HN 0.445 nan 8.250 nan 0.000 0.439 87 A N 1.640 124.462 122.820 0.003 0.000 1.978 87 A HA -0.261 4.027 4.320 -0.053 0.000 0.220 87 A C 2.150 179.749 177.584 0.025 0.000 1.170 87 A CA 1.548 53.581 52.037 -0.007 0.000 0.636 87 A CB -0.501 18.474 19.000 -0.041 0.000 0.810 87 A HN 0.378 nan 8.150 nan 0.000 0.448 88 Q N -0.883 118.918 119.800 0.003 0.000 2.016 88 Q HA -0.154 4.154 4.340 -0.053 0.000 0.200 88 Q C 2.062 178.078 176.000 0.027 0.000 0.978 88 Q CA 2.085 57.894 55.803 0.010 0.000 0.833 88 Q CB -0.307 28.424 28.738 -0.011 0.000 0.895 88 Q HN 0.574 nan 8.270 nan 0.000 0.427 89 T N 0.858 115.437 114.554 0.042 0.000 2.720 89 T HA -0.180 4.138 4.350 -0.053 0.000 0.268 89 T C 1.284 175.992 174.700 0.013 0.000 1.037 89 T CA 1.414 63.546 62.100 0.054 0.000 1.144 89 T CB -0.461 68.470 68.868 0.106 0.000 0.864 89 T HN 0.366 nan 8.240 nan 0.000 0.444 90 F N 1.655 121.503 119.950 -0.170 0.000 2.075 90 F HA -0.131 4.383 4.527 -0.021 0.000 0.297 90 F C 2.171 177.831 175.800 -0.234 0.000 1.113 90 F CA 1.323 59.087 58.000 -0.395 0.000 1.218 90 F CB -0.298 38.429 39.000 -0.455 0.000 0.984 90 F HN -0.007 nan 8.300 nan 0.000 0.472 91 M N 0.021 119.595 119.600 -0.043 0.000 2.117 91 M HA -0.172 4.276 4.480 -0.053 0.000 0.262 91 M C 2.349 178.643 176.300 -0.010 0.000 1.065 91 M CA 1.510 56.789 55.300 -0.035 0.000 1.114 91 M CB -1.411 31.243 32.600 0.090 0.000 1.361 91 M HN 0.168 nan 8.290 nan 0.000 0.408 92 R N 0.176 120.663 120.500 -0.022 0.000 2.105 92 R HA -0.152 4.156 4.340 -0.053 0.000 0.239 92 R C 2.030 178.289 176.300 -0.070 0.000 1.135 92 R CA 1.461 57.554 56.100 -0.012 0.000 0.967 92 R CB 0.011 30.308 30.300 -0.005 0.000 0.861 92 R HN 0.478 nan 8.270 nan 0.000 0.442 93 E N -0.929 119.176 120.200 -0.159 0.000 2.158 93 E HA -0.157 4.161 4.350 -0.053 0.000 0.191 93 E C 1.552 177.983 176.600 -0.282 0.000 0.982 93 E CA 0.667 56.948 56.400 -0.198 0.000 0.823 93 E CB -0.057 29.529 29.700 -0.188 0.000 0.766 93 E HN 0.262 nan 8.360 nan 0.000 0.468 94 F N 2.119 121.727 119.950 -0.569 0.000 2.126 94 F HA -0.156 4.344 4.527 -0.046 0.000 0.299 94 F C 1.907 177.551 175.800 -0.259 0.000 1.096 94 F CA 1.445 59.127 58.000 -0.530 0.000 1.255 94 F CB 0.062 38.642 39.000 -0.700 0.000 0.997 94 F HN -0.216 nan 8.300 nan 0.000 0.479 95 R N -0.252 120.121 120.500 -0.213 0.000 2.341 95 R HA -0.046 4.262 4.340 -0.053 0.000 0.213 95 R C 1.807 177.972 176.300 -0.225 0.000 1.082 95 R CA 0.971 56.955 56.100 -0.194 0.000 1.017 95 R CB -0.426 29.944 30.300 0.118 0.000 0.860 95 R HN 0.247 nan 8.270 nan 0.000 0.473 96 S N -0.583 114.973 115.700 -0.239 0.000 2.517 96 S HA 0.023 4.461 4.470 -0.053 0.000 0.214 96 S C 0.784 175.262 174.600 -0.203 0.000 0.991 96 S CA -0.025 58.075 58.200 -0.167 0.000 0.906 96 S CB 0.566 63.697 63.200 -0.114 0.000 0.789 96 S HN 0.197 nan 8.310 nan 0.000 0.513 97 T N 2.303 116.655 114.554 -0.337 0.000 2.791 97 T HA 0.012 4.330 4.350 -0.053 0.000 0.323 97 T C 1.539 176.089 174.700 -0.251 0.000 1.082 97 T CA 0.610 62.511 62.100 -0.331 0.000 1.084 97 T CB 0.594 69.127 68.868 -0.559 0.000 0.992 97 T HN 0.256 nan 8.240 nan 0.000 0.547 98 T N 2.186 116.661 114.554 -0.133 0.000 2.708 98 T HA -0.114 4.204 4.350 -0.053 0.000 0.266 98 T C 2.160 176.859 174.700 -0.001 0.000 1.037 98 T CA 1.464 63.557 62.100 -0.011 0.000 1.146 98 T CB -0.289 68.633 68.868 0.090 0.000 0.865 98 T HN 0.496 nan 8.240 nan 0.000 0.435 99 V N 1.657 121.488 119.914 -0.139 0.000 2.343 99 V HA -0.075 4.013 4.120 -0.053 0.000 0.247 99 V C 2.906 178.774 176.094 -0.376 0.000 1.051 99 V CA 1.804 63.886 62.300 -0.364 0.000 1.036 99 V CB -1.660 29.901 31.823 -0.437 0.000 0.654 99 V HN 0.573 nan 8.190 nan 0.000 0.451 100 G N 0.436 108.853 108.800 -0.639 0.000 2.459 100 G HA2 -0.276 3.652 3.960 -0.053 0.000 0.217 100 G HA3 -0.276 3.652 3.960 -0.053 0.000 0.217 100 G C 1.552 176.333 174.900 -0.199 0.000 1.183 100 G CA 0.923 45.623 45.100 -0.666 0.000 0.776 100 G HN 0.517 nan 8.290 nan 0.000 0.552 101 K N 0.258 120.569 120.400 -0.148 0.000 2.442 101 K HA -0.058 4.230 4.320 -0.053 0.000 0.199 101 K C 1.111 177.737 176.600 0.044 0.000 1.044 101 K CA 1.071 57.344 56.287 -0.024 0.000 0.941 101 K CB -0.077 32.416 32.500 -0.013 0.000 0.759 101 K HN 0.307 nan 8.250 nan 0.000 0.472 102 N N -0.548 118.174 118.700 0.037 0.000 2.177 102 N HA 0.126 4.834 4.740 -0.053 0.000 0.218 102 N C -0.988 174.568 175.510 0.076 0.000 1.182 102 N CA -0.218 52.893 53.050 0.102 0.000 0.882 102 N CB 1.404 40.037 38.487 0.244 0.000 1.052 102 N HN 0.062 nan 8.380 nan 0.000 0.519 103 A N -0.070 122.824 122.820 0.124 0.000 2.401 103 A HA 0.603 4.891 4.320 -0.053 0.000 0.310 103 A C -1.308 176.479 177.584 0.337 0.000 1.075 103 A CA -0.698 51.483 52.037 0.240 0.000 0.746 103 A CB 1.256 20.469 19.000 0.355 0.000 1.277 103 A HN -0.037 nan 8.150 nan 0.000 0.425 104 D N 0.505 121.092 120.400 0.311 0.000 2.229 104 D HA 0.458 5.066 4.640 -0.053 0.000 0.249 104 D C -0.270 176.159 176.300 0.215 0.000 1.027 104 D CA -0.132 54.024 54.000 0.259 0.000 0.923 104 D CB 1.784 42.743 40.800 0.265 0.000 1.174 104 D HN 0.176 nan 8.370 nan 0.000 0.443 105 V N 2.559 122.458 119.914 -0.024 0.000 2.455 105 V HA 0.077 4.165 4.120 -0.053 0.000 0.273 105 V C 0.527 176.531 176.094 -0.149 0.000 1.045 105 V CA 0.032 62.163 62.300 -0.281 0.000 0.976 105 V CB 0.472 32.084 31.823 -0.352 0.000 0.993 105 V HN 0.495 nan 8.190 nan 0.000 0.475 106 F N 1.389 121.200 119.950 -0.232 0.000 2.717 106 F HA 0.370 4.864 4.527 -0.055 0.000 0.297 106 F C 1.192 176.912 175.800 -0.133 0.000 1.113 106 F CA 0.254 58.169 58.000 -0.142 0.000 1.319 106 F CB 0.727 39.663 39.000 -0.107 0.000 1.097 106 F HN 0.404 nan 8.300 nan 0.000 0.595 107 E N -0.479 119.705 120.200 -0.027 0.000 2.352 107 E HA 0.401 4.719 4.350 -0.053 0.000 0.280 107 E C -1.201 175.358 176.600 -0.068 0.000 0.930 107 E CA -0.221 56.148 56.400 -0.051 0.000 0.765 107 E CB 2.558 32.233 29.700 -0.041 0.000 1.219 107 E HN -0.183 nan 8.360 nan 0.000 0.434 108 T N 2.118 116.645 114.554 -0.045 0.000 2.952 108 T HA 0.598 4.916 4.350 -0.053 0.000 0.305 108 T C -0.560 174.149 174.700 0.015 0.000 1.064 108 T CA -0.582 61.514 62.100 -0.006 0.000 1.008 108 T CB 0.988 69.842 68.868 -0.023 0.000 1.078 108 T HN 0.223 nan 8.240 nan 0.000 0.459 109 L N 2.447 123.711 121.223 0.070 0.000 2.441 109 L HA 0.648 4.956 4.340 -0.053 0.000 0.270 109 L C -0.800 176.147 176.870 0.128 0.000 0.973 109 L CA -1.038 53.841 54.840 0.064 0.000 0.842 109 L CB 2.030 44.085 42.059 -0.007 0.000 1.239 109 L HN 0.376 nan 8.230 nan 0.000 0.406 110 V N 2.099 122.068 119.914 0.092 0.000 2.427 110 V HA 0.886 4.974 4.120 -0.053 0.000 0.286 110 V C 0.453 176.634 176.094 0.145 0.000 1.034 110 V CA -0.219 62.152 62.300 0.119 0.000 0.893 110 V CB 1.551 33.428 31.823 0.090 0.000 0.982 110 V HN 0.880 nan 8.190 nan 0.000 0.452 111 G N 2.531 111.447 108.800 0.194 0.000 2.695 111 G HA2 0.670 4.598 3.960 -0.053 0.000 0.290 111 G HA3 0.670 4.598 3.960 -0.053 0.000 0.290 111 G C -1.923 173.162 174.900 0.307 0.000 1.410 111 G CA -0.578 44.666 45.100 0.241 0.000 0.844 111 G HN 0.650 nan 8.290 nan 0.000 0.478 112 V N -0.590 119.483 119.914 0.266 0.000 2.876 112 V HA 0.743 4.831 4.120 -0.053 0.000 0.312 112 V C 0.138 176.351 176.094 0.199 0.000 1.085 112 V CA -0.470 61.866 62.300 0.060 0.000 0.945 112 V CB 2.306 33.980 31.823 -0.248 0.000 1.017 112 V HN 0.881 nan 8.190 nan 0.000 0.428 113 T N 6.151 120.755 114.554 0.084 0.000 2.919 113 T HA 0.429 4.747 4.350 -0.053 0.000 0.302 113 T C -0.458 174.266 174.700 0.040 0.000 1.031 113 T CA -0.055 62.075 62.100 0.051 0.000 1.127 113 T CB 0.302 69.133 68.868 -0.062 0.000 0.952 113 T HN 0.708 nan 8.240 nan 0.000 0.540 114 K N 2.543 122.998 120.400 0.091 0.000 2.509 114 K HA 0.527 4.815 4.320 -0.053 0.000 0.266 114 K C -2.628 173.968 176.600 -0.006 0.000 0.987 114 K CA -1.970 54.293 56.287 -0.040 0.000 0.868 114 K CB 1.095 33.427 32.500 -0.281 0.000 1.421 114 K HN 0.302 nan 8.250 nan 0.000 0.444 115 P HA 0.116 nan 4.420 nan 0.000 0.274 115 P C -0.447 176.853 177.300 0.001 0.000 1.260 115 P CA -0.382 62.711 63.100 -0.011 0.000 0.793 115 P CB 0.390 32.076 31.700 -0.024 0.000 1.048 116 L N 1.800 123.035 121.223 0.019 0.000 2.453 116 L HA 0.060 4.368 4.340 -0.053 0.000 0.272 116 L C 1.628 178.484 176.870 -0.024 0.000 1.182 116 L CA 0.075 54.938 54.840 0.037 0.000 0.858 116 L CB -0.062 42.030 42.059 0.054 0.000 1.120 116 L HN 0.310 nan 8.230 nan 0.000 0.474 117 N N 1.227 119.887 118.700 -0.067 0.000 2.432 117 N HA -0.024 4.684 4.740 -0.053 0.000 0.174 117 N C 0.958 176.203 175.510 -0.441 0.000 1.037 117 N CA 1.021 53.894 53.050 -0.295 0.000 0.892 117 N CB 0.261 38.483 38.487 -0.442 0.000 1.049 117 N HN 0.533 nan 8.380 nan 0.000 0.442 118 Y N 0.188 120.528 120.300 0.067 0.000 2.583 118 Y HA 0.349 4.867 4.550 -0.055 0.000 0.270 118 Y C 0.947 176.874 175.900 0.044 0.000 1.113 118 Y CA -0.107 58.023 58.100 0.051 0.000 1.307 118 Y CB 0.303 38.794 38.460 0.051 0.000 1.369 118 Y HN -0.166 nan 8.280 nan 0.000 0.506 119 I N 2.345 123.044 120.570 0.215 0.000 2.664 119 I HA 0.145 4.283 4.170 -0.053 0.000 0.291 119 I C 0.349 176.525 176.117 0.099 0.000 1.120 119 I CA -0.224 61.162 61.300 0.144 0.000 1.503 119 I CB -1.812 36.272 38.000 0.140 0.000 1.506 119 I HN 0.104 nan 8.210 nan 0.000 0.621 120 S N 1.069 116.816 115.700 0.079 0.000 2.672 120 S HA 0.338 4.776 4.470 -0.053 0.000 0.276 120 S C 1.184 175.812 174.600 0.046 0.000 1.207 120 S CA -0.652 57.579 58.200 0.052 0.000 1.002 120 S CB 2.273 65.492 63.200 0.031 0.000 0.998 120 S HN 0.379 nan 8.310 nan 0.000 0.542 121 K N 0.486 120.908 120.400 0.036 0.000 2.074 121 K HA -0.182 4.106 4.320 -0.053 0.000 0.209 121 K C 1.315 177.932 176.600 0.028 0.000 1.048 121 K CA 2.107 58.413 56.287 0.031 0.000 0.926 121 K CB -0.320 32.195 32.500 0.026 0.000 0.713 121 K HN 0.659 nan 8.250 nan 0.000 0.444 122 D N -0.028 120.387 120.400 0.024 0.000 2.097 122 D HA -0.110 4.498 4.640 -0.053 0.000 0.197 122 D C 1.735 178.051 176.300 0.026 0.000 0.984 122 D CA 1.301 55.313 54.000 0.021 0.000 0.826 122 D CB 0.135 40.943 40.800 0.014 0.000 0.973 122 D HN 0.226 nan 8.370 nan 0.000 0.460 123 K N -0.433 119.987 120.400 0.034 0.000 2.128 123 K HA 0.089 4.377 4.320 -0.053 0.000 0.202 123 K C 0.812 177.443 176.600 0.052 0.000 1.050 123 K CA 0.326 56.639 56.287 0.044 0.000 0.966 123 K CB 0.436 32.970 32.500 0.056 0.000 0.759 123 K HN -0.171 nan 8.250 nan 0.000 0.454 124 S N 0.753 116.488 115.700 0.058 0.000 2.204 124 S HA 0.256 4.694 4.470 -0.053 0.000 0.178 124 S C -2.379 172.251 174.600 0.050 0.000 1.493 124 S CA -1.487 56.748 58.200 0.058 0.000 1.266 124 S CB 0.533 63.779 63.200 0.077 0.000 1.232 124 S HN -0.082 nan 8.310 nan 0.000 0.406 125 P HA -0.052 nan 4.420 nan 0.000 0.217 125 P C 1.665 178.987 177.300 0.036 0.000 1.148 125 P CA 1.212 64.333 63.100 0.035 0.000 0.828 125 P CB -0.072 31.645 31.700 0.028 0.000 0.783 126 G N 0.128 108.949 108.800 0.035 0.000 2.453 126 G HA2 -0.223 3.705 3.960 -0.053 0.000 0.215 126 G HA3 -0.223 3.705 3.960 -0.053 0.000 0.215 126 G C 1.480 176.403 174.900 0.038 0.000 1.201 126 G CA 0.619 45.738 45.100 0.032 0.000 0.784 126 G HN 0.238 nan 8.290 nan 0.000 0.545 127 L N 0.794 122.045 121.223 0.045 0.000 2.217 127 L HA -0.033 4.275 4.340 -0.053 0.000 0.211 127 L C 2.653 179.559 176.870 0.060 0.000 1.107 127 L CA 0.698 55.570 54.840 0.054 0.000 0.783 127 L CB -0.348 41.749 42.059 0.064 0.000 0.919 127 L HN 0.315 nan 8.230 nan 0.000 0.442 128 N N 0.837 119.572 118.700 0.058 0.000 2.142 128 N HA -0.182 4.526 4.740 -0.053 0.000 0.186 128 N C 1.891 177.432 175.510 0.051 0.000 1.023 128 N CA 1.383 54.468 53.050 0.059 0.000 0.852 128 N CB 0.183 38.703 38.487 0.055 0.000 0.998 128 N HN 0.302 nan 8.380 nan 0.000 0.424 129 A N 0.678 123.523 122.820 0.043 0.000 1.908 129 A HA -0.036 4.252 4.320 -0.053 0.000 0.218 129 A C 2.365 179.973 177.584 0.040 0.000 1.181 129 A CA 1.968 54.027 52.037 0.037 0.000 0.627 129 A CB -1.428 17.591 19.000 0.031 0.000 0.818 129 A HN 0.484 nan 8.150 nan 0.000 0.445 130 G N -0.044 108.781 108.800 0.042 0.000 2.459 130 G HA2 -0.212 3.716 3.960 -0.053 0.000 0.217 130 G HA3 -0.212 3.716 3.960 -0.053 0.000 0.217 130 G C 1.526 176.459 174.900 0.054 0.000 1.183 130 G CA 1.348 46.474 45.100 0.044 0.000 0.776 130 G HN 0.617 nan 8.290 nan 0.000 0.552 131 L N 1.626 122.887 121.223 0.064 0.000 2.056 131 L HA -0.013 4.295 4.340 -0.053 0.000 0.207 131 L C 3.014 179.927 176.870 0.071 0.000 1.078 131 L CA 2.739 57.624 54.840 0.076 0.000 0.749 131 L CB -0.523 41.587 42.059 0.086 0.000 0.901 131 L HN 0.325 nan 8.230 nan 0.000 0.433 132 S N -1.582 114.155 115.700 0.061 0.000 2.414 132 S HA -0.058 4.380 4.470 -0.053 0.000 0.227 132 S C 1.639 176.271 174.600 0.052 0.000 1.022 132 S CA 0.590 58.824 58.200 0.055 0.000 0.958 132 S CB -0.871 62.357 63.200 0.048 0.000 0.797 132 S HN 0.614 nan 8.310 nan 0.000 0.493 133 S N 0.937 116.665 115.700 0.048 0.000 2.573 133 S HA 0.707 5.145 4.470 -0.053 0.000 0.244 133 S C 0.222 174.850 174.600 0.046 0.000 0.984 133 S CA -0.338 57.888 58.200 0.043 0.000 1.001 133 S CB -0.130 63.091 63.200 0.034 0.000 0.788 133 S HN 0.687 nan 8.310 nan 0.000 0.456 134 A N 1.185 124.039 122.820 0.057 0.000 2.324 134 A HA 0.775 5.063 4.320 -0.053 0.000 0.330 134 A C -0.058 177.574 177.584 0.080 0.000 1.165 134 A CA -0.603 51.470 52.037 0.060 0.000 0.813 134 A CB 1.505 20.543 19.000 0.062 0.000 1.197 134 A HN 0.377 nan 8.150 nan 0.000 0.484 135 T N 0.895 115.495 114.554 0.076 0.000 2.879 135 T HA 0.468 4.786 4.350 -0.053 0.000 0.290 135 T C -1.026 173.745 174.700 0.118 0.000 0.993 135 T CA -0.324 61.836 62.100 0.099 0.000 0.975 135 T CB 0.384 69.294 68.868 0.070 0.000 0.981 135 T HN 0.584 nan 8.240 nan 0.000 0.439 136 Y N 4.124 124.455 120.300 0.051 0.000 2.526 136 Y HA 0.471 4.998 4.550 -0.039 0.000 0.330 136 Y C 0.268 176.193 175.900 0.042 0.000 1.156 136 Y CA 0.662 58.796 58.100 0.056 0.000 1.419 136 Y CB 0.498 38.999 38.460 0.068 0.000 1.250 136 Y HN 0.664 nan 8.280 nan 0.000 0.540 137 S N 3.685 119.089 115.700 -0.493 0.000 2.648 137 S HA 0.733 5.171 4.470 -0.053 0.000 0.305 137 S C 0.087 174.470 174.600 -0.361 0.000 1.094 137 S CA -0.235 57.794 58.200 -0.284 0.000 0.983 137 S CB 1.329 64.418 63.200 -0.184 0.000 1.101 137 S HN 1.381 nan 8.310 nan 0.000 0.514 138 G N 2.745 111.479 108.800 -0.110 0.000 2.598 138 G HA2 -0.190 3.738 3.960 -0.053 0.000 0.269 138 G HA3 -0.190 3.738 3.960 -0.053 0.000 0.269 138 G C -2.706 172.242 174.900 0.080 0.000 1.289 138 G CA -0.615 44.462 45.100 -0.039 0.000 0.926 138 G HN 0.603 nan 8.290 nan 0.000 0.567 139 P HA 0.444 nan 4.420 nan 0.000 0.266 139 P C 0.340 177.774 177.300 0.224 0.000 1.195 139 P CA 0.740 63.914 63.100 0.124 0.000 0.768 139 P CB 0.232 31.980 31.700 0.079 0.000 0.838 140 A N 5.823 128.727 122.820 0.139 0.000 2.584 140 A HA 0.151 4.439 4.320 -0.053 0.000 0.239 140 A C -1.627 175.988 177.584 0.051 0.000 1.043 140 A CA -0.754 51.330 52.037 0.077 0.000 0.756 140 A CB -1.320 17.691 19.000 0.017 0.000 0.963 140 A HN 0.443 nan 8.150 nan 0.000 0.511 141 P HA 0.091 nan 4.420 nan 0.000 0.265 141 P C 0.147 177.384 177.300 -0.105 0.000 1.222 141 P CA 0.154 63.258 63.100 0.008 0.000 0.767 141 P CB 0.624 32.298 31.700 -0.043 0.000 0.801 142 R N 2.078 122.446 120.500 -0.220 0.000 2.246 142 R HA 0.063 4.371 4.340 -0.053 0.000 0.199 142 R C 0.169 176.115 176.300 -0.589 0.000 0.984 142 R CA 0.774 56.583 56.100 -0.485 0.000 1.015 142 R CB 0.027 29.895 30.300 -0.721 0.000 0.930 142 R HN 0.519 nan 8.270 nan 0.000 0.475 143 Y N -1.201 119.059 120.300 -0.065 0.000 2.468 143 Y HA 0.430 4.948 4.550 -0.053 0.000 0.342 143 Y C -0.128 175.691 175.900 -0.136 0.000 1.021 143 Y CA -1.128 56.916 58.100 -0.093 0.000 1.079 143 Y CB 1.616 40.009 38.460 -0.111 0.000 1.226 143 Y HN -0.363 nan 8.280 nan 0.000 0.460 144 V N 4.865 124.785 119.914 0.011 0.000 2.628 144 V HA 0.651 4.739 4.120 -0.053 0.000 0.306 144 V C -1.136 174.842 176.094 -0.193 0.000 1.045 144 V CA -0.786 61.411 62.300 -0.172 0.000 0.905 144 V CB 1.370 33.027 31.823 -0.276 0.000 0.997 144 V HN 0.605 nan 8.190 nan 0.000 0.436 145 I N 6.280 126.663 120.570 -0.312 0.000 2.582 145 I HA 0.541 4.679 4.170 -0.053 0.000 0.292 145 I C -0.656 175.353 176.117 -0.180 0.000 1.066 145 I CA -0.716 60.419 61.300 -0.276 0.000 1.053 145 I CB 1.674 39.378 38.000 -0.493 0.000 1.241 145 I HN 0.269 nan 8.210 nan 0.000 0.421 146 V N 6.807 126.602 119.914 -0.198 0.000 2.531 146 V HA 0.541 4.629 4.120 -0.053 0.000 0.301 146 V C -0.259 175.713 176.094 -0.203 0.000 1.034 146 V CA -0.408 61.754 62.300 -0.229 0.000 0.865 146 V CB 2.620 34.202 31.823 -0.402 0.000 0.995 146 V HN 0.513 nan 8.190 nan 0.000 0.424 147 I N 7.387 127.878 120.570 -0.131 0.000 2.468 147 I HA 0.408 4.546 4.170 -0.053 0.000 0.284 147 I C -2.574 173.480 176.117 -0.104 0.000 1.038 147 I CA -1.803 59.426 61.300 -0.118 0.000 1.083 147 I CB 2.863 40.813 38.000 -0.083 0.000 1.223 147 I HN 0.424 nan 8.210 nan 0.000 0.443 148 P HA 0.291 nan 4.420 nan 0.000 0.285 148 P C -0.893 176.429 177.300 0.035 0.000 1.259 148 P CA -0.337 62.737 63.100 -0.044 0.000 0.794 148 P CB 1.815 33.475 31.700 -0.067 0.000 0.940 149 V N 3.856 123.850 119.914 0.134 0.000 2.588 149 V HA 0.508 4.596 4.120 -0.053 0.000 0.304 149 V C 0.035 176.307 176.094 0.297 0.000 1.042 149 V CA -0.526 61.903 62.300 0.216 0.000 0.877 149 V CB 2.030 34.010 31.823 0.262 0.000 0.996 149 V HN 0.533 nan 8.190 nan 0.000 0.425 150 K N 3.824 124.376 120.400 0.254 0.000 2.482 150 K HA 0.647 4.935 4.320 -0.053 0.000 0.251 150 K C -1.116 175.663 176.600 0.298 0.000 0.936 150 K CA -0.754 55.686 56.287 0.255 0.000 0.791 150 K CB 2.078 34.678 32.500 0.167 0.000 1.213 150 K HN 0.658 nan 8.250 nan 0.000 0.428 151 K N 2.036 122.635 120.400 0.332 0.000 2.208 151 K HA 0.254 4.542 4.320 -0.053 0.000 0.247 151 K C -0.202 176.585 176.600 0.312 0.000 0.953 151 K CA -1.125 55.271 56.287 0.183 0.000 0.837 151 K CB 1.115 33.436 32.500 -0.298 0.000 1.131 151 K HN 0.751 nan 8.250 nan 0.000 0.431 152 N N 0.318 119.190 118.700 0.287 0.000 2.327 152 N HA 0.060 4.768 4.740 -0.053 0.000 0.257 152 N C 0.653 176.417 175.510 0.422 0.000 1.281 152 N CA -0.053 53.194 53.050 0.327 0.000 0.942 152 N CB 0.110 38.750 38.487 0.254 0.000 1.199 152 N HN 0.540 nan 8.380 nan 0.000 0.532 153 A N -0.784 122.242 122.820 0.344 0.000 2.019 153 A HA -0.141 4.147 4.320 -0.053 0.000 0.219 153 A C 1.851 179.601 177.584 0.277 0.000 1.164 153 A CA 1.015 53.252 52.037 0.333 0.000 0.644 153 A CB -0.672 18.456 19.000 0.213 0.000 0.805 153 A HN 0.732 nan 8.150 nan 0.000 0.449 154 E N -0.799 119.557 120.200 0.261 0.000 2.051 154 E HA -0.203 4.115 4.350 -0.053 0.000 0.192 154 E C 1.840 178.501 176.600 0.101 0.000 0.991 154 E CA 1.067 57.601 56.400 0.224 0.000 0.799 154 E CB -0.410 29.484 29.700 0.322 0.000 0.748 154 E HN 0.913 nan 8.360 nan 0.000 0.449 155 W N 0.829 122.039 121.300 -0.150 0.000 2.315 155 W HA -0.249 4.379 4.660 -0.053 0.000 0.323 155 W C 1.546 177.812 176.519 -0.423 0.000 1.233 155 W CA 1.410 58.366 57.345 -0.648 0.000 1.267 155 W CB -0.902 28.080 29.460 -0.797 0.000 1.160 155 W HN 0.117 nan 8.180 nan 0.000 0.474 156 W N 0.709 122.025 121.300 0.027 0.000 2.424 156 W HA -0.178 4.449 4.660 -0.056 0.000 0.264 156 W C 1.806 178.243 176.519 -0.136 0.000 1.229 156 W CA 1.114 58.428 57.345 -0.052 0.000 1.208 156 W CB -0.898 28.639 29.460 0.128 0.000 1.127 156 W HN -0.038 nan 8.180 nan 0.000 0.588 157 N N -0.579 118.149 118.700 0.046 0.000 2.280 157 N HA 0.093 4.801 4.740 -0.053 0.000 0.192 157 N C 0.378 175.830 175.510 -0.097 0.000 1.109 157 N CA 0.225 53.281 53.050 0.010 0.000 0.855 157 N CB -0.054 38.462 38.487 0.049 0.000 0.974 157 N HN -0.053 nan 8.380 nan 0.000 0.482 158 M N 0.402 119.848 119.600 -0.256 0.000 2.240 158 M HA 0.130 4.578 4.480 -0.053 0.000 0.333 158 M C 0.751 176.898 176.300 -0.255 0.000 1.110 158 M CA -0.351 54.770 55.300 -0.299 0.000 1.173 158 M CB 0.766 33.060 32.600 -0.510 0.000 1.458 158 M HN 0.061 nan 8.290 nan 0.000 0.458 159 S N 1.436 117.030 115.700 -0.176 0.000 2.584 159 S HA 0.181 4.619 4.470 -0.053 0.000 0.270 159 S C -2.044 172.479 174.600 -0.128 0.000 1.346 159 S CA -1.126 57.004 58.200 -0.118 0.000 1.018 159 S CB 0.276 63.428 63.200 -0.079 0.000 0.899 159 S HN 0.463 nan 8.310 nan 0.000 0.542 160 P HA -0.086 nan 4.420 nan 0.000 0.218 160 P C 0.946 178.251 177.300 0.008 0.000 1.146 160 P CA 1.204 64.304 63.100 0.000 0.000 0.813 160 P CB 0.008 31.718 31.700 0.017 0.000 0.778 161 E N -0.120 120.064 120.200 -0.026 0.000 2.047 161 E HA -0.171 4.147 4.350 -0.053 0.000 0.191 161 E C 1.953 178.519 176.600 -0.058 0.000 0.987 161 E CA 1.209 57.596 56.400 -0.021 0.000 0.799 161 E CB -0.630 29.056 29.700 -0.024 0.000 0.752 161 E HN 0.427 nan 8.360 nan 0.000 0.449 162 E N 0.266 120.397 120.200 -0.115 0.000 2.072 162 E HA -0.109 4.209 4.350 -0.053 0.000 0.191 162 E C 2.182 178.629 176.600 -0.255 0.000 0.985 162 E CA 0.702 57.004 56.400 -0.162 0.000 0.801 162 E CB -0.079 29.505 29.700 -0.192 0.000 0.750 162 E HN 0.124 nan 8.360 nan 0.000 0.452 163 R N 0.447 120.727 120.500 -0.367 0.000 2.075 163 R HA -0.111 4.197 4.340 -0.053 0.000 0.232 163 R C 2.479 178.541 176.300 -0.396 0.000 1.126 163 R CA 0.730 56.486 56.100 -0.574 0.000 0.963 163 R CB -0.428 29.476 30.300 -0.659 0.000 0.858 163 R HN 0.108 nan 8.270 nan 0.000 0.435 164 L N 2.008 123.152 121.223 -0.132 0.000 1.997 164 L HA -0.266 4.042 4.340 -0.053 0.000 0.216 164 L C 2.209 179.027 176.870 -0.087 0.000 1.074 164 L CA 1.949 56.772 54.840 -0.028 0.000 0.763 164 L CB -0.567 41.574 42.059 0.138 0.000 0.890 164 L HN 0.034 nan 8.230 nan 0.000 0.434 165 K N -1.117 119.243 120.400 -0.066 0.000 2.113 165 K HA -0.220 4.068 4.320 -0.053 0.000 0.208 165 K C 1.876 178.455 176.600 -0.035 0.000 1.047 165 K CA 1.719 57.983 56.287 -0.038 0.000 0.928 165 K CB -0.020 32.459 32.500 -0.034 0.000 0.716 165 K HN 0.396 nan 8.250 nan 0.000 0.446 166 E N -0.062 120.104 120.200 -0.056 0.000 2.158 166 E HA -0.080 4.238 4.350 -0.053 0.000 0.191 166 E C 1.895 178.481 176.600 -0.022 0.000 0.982 166 E CA 0.763 57.167 56.400 0.005 0.000 0.823 166 E CB -0.019 29.749 29.700 0.112 0.000 0.766 166 E HN 0.337 nan 8.360 nan 0.000 0.468 167 M N 0.324 119.836 119.600 -0.146 0.000 2.419 167 M HA -0.000 4.448 4.480 -0.053 0.000 0.264 167 M C 1.745 178.038 176.300 -0.013 0.000 1.082 167 M CA 0.845 56.039 55.300 -0.177 0.000 1.119 167 M CB -0.608 31.695 32.600 -0.495 0.000 1.398 167 M HN 0.098 nan 8.290 nan 0.000 0.453 168 E N -0.229 119.965 120.200 -0.010 0.000 2.150 168 E HA -0.117 4.201 4.350 -0.053 0.000 0.193 168 E C 2.065 178.694 176.600 0.049 0.000 0.985 168 E CA 0.886 57.307 56.400 0.035 0.000 0.814 168 E CB 0.199 29.915 29.700 0.027 0.000 0.752 168 E HN 0.215 nan 8.360 nan 0.000 0.466 169 V N 0.104 120.043 119.914 0.042 0.000 2.591 169 V HA -0.193 3.895 4.120 -0.053 0.000 0.249 169 V C 2.049 178.181 176.094 0.065 0.000 1.053 169 V CA 1.794 64.119 62.300 0.042 0.000 1.068 169 V CB -0.382 31.458 31.823 0.029 0.000 0.689 169 V HN 0.337 nan 8.190 nan 0.000 0.462 170 H N 0.793 119.847 119.070 -0.026 0.000 2.289 170 H HA -0.192 4.331 4.556 -0.055 0.000 0.296 170 H C 2.312 177.641 175.328 0.001 0.000 1.091 170 H CA 2.515 58.550 56.048 -0.023 0.000 1.274 170 H CB -0.132 29.602 29.762 -0.046 0.000 1.364 170 H HN 0.381 nan 8.280 nan 0.000 0.490 171 T N -0.683 113.971 114.554 0.167 0.000 2.821 171 T HA -0.145 4.173 4.350 -0.053 0.000 0.267 171 T C 1.938 176.667 174.700 0.049 0.000 1.046 171 T CA 1.536 63.705 62.100 0.114 0.000 1.139 171 T CB -0.451 68.500 68.868 0.138 0.000 0.871 171 T HN 0.451 nan 8.240 nan 0.000 0.454 172 T N 2.446 117.023 114.554 0.038 0.000 2.652 172 T HA -0.074 4.244 4.350 -0.053 0.000 0.267 172 T C -0.210 174.506 174.700 0.027 0.000 1.039 172 T CA 1.359 63.477 62.100 0.030 0.000 1.153 172 T CB -1.114 67.768 68.868 0.024 0.000 0.863 172 T HN 0.446 nan 8.240 nan 0.000 0.428 173 P HA 0.084 nan 4.420 nan 0.000 0.240 173 P C 1.161 178.532 177.300 0.119 0.000 1.190 173 P CA 0.939 64.070 63.100 0.052 0.000 0.781 173 P CB -0.204 31.514 31.700 0.031 0.000 0.931 174 T N -2.852 111.735 114.554 0.055 0.000 3.051 174 T HA 0.130 4.448 4.350 -0.053 0.000 0.255 174 T C 1.960 176.757 174.700 0.160 0.000 1.085 174 T CA -0.004 62.148 62.100 0.086 0.000 1.109 174 T CB -0.918 67.878 68.868 -0.120 0.000 0.921 174 T HN -0.027 nan 8.240 nan 0.000 0.488 175 L N 1.112 122.395 121.223 0.100 0.000 2.127 175 L HA -0.065 4.243 4.340 -0.053 0.000 0.211 175 L C 3.139 180.054 176.870 0.075 0.000 1.089 175 L CA 1.332 56.226 54.840 0.089 0.000 0.757 175 L CB -0.637 41.460 42.059 0.063 0.000 0.899 175 L HN 0.396 nan 8.230 nan 0.000 0.434 176 A N -1.223 121.621 122.820 0.040 0.000 2.067 176 A HA -0.187 4.101 4.320 -0.053 0.000 0.219 176 A C 1.709 179.193 177.584 -0.166 0.000 1.158 176 A CA 1.028 53.012 52.037 -0.089 0.000 0.661 176 A CB -0.627 18.262 19.000 -0.185 0.000 0.801 176 A HN 0.455 nan 8.150 nan 0.000 0.452 177 Y N -0.445 119.843 120.300 -0.020 0.000 2.529 177 Y HA 0.198 4.715 4.550 -0.055 0.000 0.290 177 Y C 1.575 177.496 175.900 0.035 0.000 1.177 177 Y CA 0.121 58.212 58.100 -0.015 0.000 1.305 177 Y CB -0.115 38.313 38.460 -0.053 0.000 1.047 177 Y HN 0.192 nan 8.280 nan 0.000 0.522 178 L N -0.222 121.092 121.223 0.150 0.000 2.551 178 L HA -0.091 4.217 4.340 -0.053 0.000 0.228 178 L C 1.937 178.876 176.870 0.116 0.000 1.153 178 L CA 0.477 55.416 54.840 0.165 0.000 0.851 178 L CB -0.275 41.869 42.059 0.142 0.000 0.959 178 L HN 0.260 nan 8.230 nan 0.000 0.451 179 V N -4.726 115.189 119.914 0.001 0.000 3.541 179 V HA 0.123 4.211 4.120 -0.053 0.000 0.267 179 V C 1.424 177.322 176.094 -0.327 0.000 1.213 179 V CA 0.976 63.196 62.300 -0.133 0.000 1.149 179 V CB -0.099 31.643 31.823 -0.134 0.000 0.822 179 V HN 0.343 nan 8.190 nan 0.000 0.462 180 N N -0.371 118.260 118.700 -0.114 0.000 2.419 180 N HA 0.284 4.992 4.740 -0.053 0.000 0.216 180 N C -0.097 175.582 175.510 0.282 0.000 1.118 180 N CA 0.670 53.697 53.050 -0.038 0.000 0.850 180 N CB 1.745 40.289 38.487 0.095 0.000 1.292 180 N HN 0.394 nan 8.380 nan 0.000 0.467 181 V N 1.261 121.419 119.914 0.408 0.000 2.686 181 V HA 0.410 4.498 4.120 -0.053 0.000 0.306 181 V C -0.546 175.816 176.094 0.447 0.000 1.065 181 V CA -0.939 61.629 62.300 0.445 0.000 0.894 181 V CB 2.499 34.545 31.823 0.372 0.000 1.004 181 V HN -0.102 nan 8.190 nan 0.000 0.424 182 K N 3.820 124.420 120.400 0.335 0.000 2.156 182 K HA 0.722 5.010 4.320 -0.053 0.000 0.271 182 K C -0.204 176.571 176.600 0.291 0.000 0.995 182 K CA -0.670 55.757 56.287 0.234 0.000 0.890 182 K CB 1.565 34.093 32.500 0.047 0.000 1.073 182 K HN 0.815 nan 8.250 nan 0.000 0.454 183 R N 1.063 121.716 120.500 0.255 0.000 2.854 183 R HA 0.594 4.902 4.340 -0.053 0.000 0.271 183 R C -1.177 175.161 176.300 0.063 0.000 0.996 183 R CA -1.190 55.009 56.100 0.165 0.000 0.961 183 R CB 1.750 32.234 30.300 0.307 0.000 1.182 183 R HN 0.386 nan 8.270 nan 0.000 0.479 184 K N 1.588 121.947 120.400 -0.069 0.000 2.561 184 K HA 0.308 4.596 4.320 -0.053 0.000 0.254 184 K C -2.081 174.419 176.600 -0.166 0.000 0.942 184 K CA -0.867 55.376 56.287 -0.073 0.000 0.818 184 K CB 1.997 34.488 32.500 -0.016 0.000 1.306 184 K HN 0.511 nan 8.250 nan 0.000 0.435 185 L N 4.886 125.975 121.223 -0.223 0.000 2.298 185 L HA 0.495 4.803 4.340 -0.053 0.000 0.284 185 L C -1.774 174.921 176.870 -0.291 0.000 1.013 185 L CA -0.150 54.574 54.840 -0.193 0.000 0.824 185 L CB 0.591 42.559 42.059 -0.152 0.000 1.221 185 L HN 0.551 nan 8.230 nan 0.000 0.418 186 Y N 3.075 123.359 120.300 -0.028 0.000 2.376 186 Y HA 0.537 5.040 4.550 -0.077 0.000 0.325 186 Y C -0.137 175.740 175.900 -0.038 0.000 1.199 186 Y CA -0.279 57.842 58.100 0.034 0.000 1.206 186 Y CB 1.191 39.730 38.460 0.130 0.000 1.229 186 Y HN 0.575 nan 8.280 nan 0.000 0.480 187 H N -0.835 118.419 119.070 0.306 0.000 2.492 187 H HA 0.451 4.973 4.556 -0.056 0.000 0.345 187 H C -0.176 175.212 175.328 0.100 0.000 1.136 187 H CA -0.430 55.751 56.048 0.222 0.000 1.202 187 H CB 1.862 31.738 29.762 0.189 0.000 1.524 187 H HN 0.625 nan 8.280 nan 0.000 0.506 188 S N 0.227 115.968 115.700 0.069 0.000 2.684 188 S HA 0.036 4.474 4.470 -0.053 0.000 0.268 188 S C 0.000 174.577 174.600 -0.038 0.000 1.075 188 S CA -0.258 57.961 58.200 0.032 0.000 1.184 188 S CB 0.552 63.763 63.200 0.019 0.000 1.129 188 S HN 0.683 nan 8.310 nan 0.000 0.630 189 T N 2.378 116.855 114.554 -0.129 0.000 2.819 189 T HA 0.326 4.644 4.350 -0.053 0.000 0.282 189 T C 1.443 176.080 174.700 -0.105 0.000 1.013 189 T CA 1.300 63.301 62.100 -0.165 0.000 1.159 189 T CB 0.115 68.800 68.868 -0.305 0.000 1.007 189 T HN 0.632 nan 8.240 nan 0.000 0.514 190 G N 2.256 111.007 108.800 -0.082 0.000 2.299 190 G HA2 -0.273 3.655 3.960 -0.053 0.000 0.237 190 G HA3 -0.273 3.655 3.960 -0.053 0.000 0.237 190 G C 0.797 175.687 174.900 -0.017 0.000 1.027 190 G CA 0.355 45.423 45.100 -0.054 0.000 0.619 190 G HN 0.637 nan 8.290 nan 0.000 0.513 191 L N -0.582 120.642 121.223 0.002 0.000 2.316 191 L HA 0.462 4.770 4.340 -0.053 0.000 0.207 191 L C 1.034 177.918 176.870 0.023 0.000 1.070 191 L CA 0.957 55.817 54.840 0.032 0.000 0.820 191 L CB 0.157 42.266 42.059 0.084 0.000 0.992 191 L HN 0.275 nan 8.230 nan 0.000 0.466 192 D N -2.111 118.297 120.400 0.012 0.000 2.759 192 D HA 0.152 4.760 4.640 -0.053 0.000 0.321 192 D C -1.053 175.244 176.300 -0.006 0.000 1.267 192 D CA -0.581 53.422 54.000 0.006 0.000 0.933 192 D CB 1.386 42.197 40.800 0.018 0.000 1.431 192 D HN -0.164 nan 8.370 nan 0.000 0.504 193 D N 0.722 121.119 120.400 -0.005 0.000 2.934 193 D HA 0.191 4.799 4.640 -0.053 0.000 0.237 193 D C -0.399 175.903 176.300 0.003 0.000 1.158 193 D CA 0.629 54.628 54.000 -0.002 0.000 0.971 193 D CB 0.019 40.818 40.800 -0.002 0.000 1.123 193 D HN 0.138 nan 8.370 nan 0.000 0.467 194 T N -1.223 113.328 114.554 -0.005 0.000 2.775 194 T HA 0.052 4.370 4.350 -0.053 0.000 0.320 194 T C -0.230 174.433 174.700 -0.062 0.000 1.597 194 T CA -0.585 61.515 62.100 0.000 0.000 1.022 194 T CB 1.744 70.616 68.868 0.008 0.000 1.485 194 T HN -0.234 nan 8.240 nan 0.000 0.494 195 D N 0.266 120.597 120.400 -0.114 0.000 2.216 195 D HA 0.285 4.893 4.640 -0.053 0.000 0.208 195 D C 0.118 175.838 176.300 -0.968 0.000 0.960 195 D CA 1.200 54.913 54.000 -0.477 0.000 0.861 195 D CB 0.233 40.807 40.800 -0.377 0.000 0.985 195 D HN 0.418 nan 8.370 nan 0.000 0.493 196 F N -0.526 119.500 119.950 0.126 0.000 2.629 196 F HA 0.515 5.008 4.527 -0.057 0.000 0.316 196 F C -0.330 175.472 175.800 0.003 0.000 1.081 196 F CA -1.086 56.942 58.000 0.047 0.000 0.954 196 F CB 1.687 40.694 39.000 0.012 0.000 1.337 196 F HN -0.409 nan 8.300 nan 0.000 0.474 197 I N 1.115 121.788 120.570 0.172 0.000 2.466 197 I HA 0.470 4.608 4.170 -0.053 0.000 0.289 197 I C -0.633 175.499 176.117 0.026 0.000 1.026 197 I CA -0.558 60.736 61.300 -0.010 0.000 1.078 197 I CB 2.323 40.209 38.000 -0.190 0.000 1.249 197 I HN 0.691 nan 8.210 nan 0.000 0.429 198 T N 2.126 116.638 114.554 -0.070 0.000 2.888 198 T HA 0.597 4.915 4.350 -0.053 0.000 0.284 198 T C -1.065 173.455 174.700 -0.300 0.000 1.017 198 T CA -0.769 61.228 62.100 -0.172 0.000 1.022 198 T CB 1.888 70.715 68.868 -0.069 0.000 1.013 198 T HN 0.424 nan 8.240 nan 0.000 0.465 199 Y N 2.052 121.953 120.300 -0.666 0.000 2.373 199 Y HA 0.669 5.204 4.550 -0.025 0.000 0.336 199 Y C -2.231 173.229 175.900 -0.734 0.000 0.979 199 Y CA -1.927 55.919 58.100 -0.423 0.000 1.080 199 Y CB 1.317 39.787 38.460 0.016 0.000 1.190 199 Y HN 0.752 nan 8.280 nan 0.000 0.446 200 F N 2.949 122.523 119.950 -0.626 0.000 2.599 200 F HA 0.614 5.114 4.527 -0.044 0.000 0.311 200 F C -0.753 174.701 175.800 -0.576 0.000 1.076 200 F CA -0.987 56.770 58.000 -0.406 0.000 0.937 200 F CB 2.413 41.330 39.000 -0.139 0.000 1.282 200 F HN 0.379 nan 8.300 nan 0.000 0.460 201 E N 0.415 120.561 120.200 -0.091 0.000 2.292 201 E HA 0.633 4.951 4.350 -0.053 0.000 0.272 201 E C -1.218 175.416 176.600 0.057 0.000 0.881 201 E CA -0.890 55.452 56.400 -0.096 0.000 0.754 201 E CB 2.888 32.544 29.700 -0.074 0.000 1.201 201 E HN 0.563 nan 8.360 nan 0.000 0.425 202 T N 0.474 115.079 114.554 0.085 0.000 2.830 202 T HA 0.151 4.469 4.350 -0.053 0.000 0.322 202 T C -1.107 173.734 174.700 0.235 0.000 1.501 202 T CA -0.441 61.791 62.100 0.219 0.000 1.036 202 T CB 1.655 70.655 68.868 0.220 0.000 1.379 202 T HN 0.460 nan 8.240 nan 0.000 0.493 203 D N 0.660 121.220 120.400 0.266 0.000 2.389 203 D HA 0.210 4.818 4.640 -0.053 0.000 0.206 203 D C -0.239 176.226 176.300 0.275 0.000 1.055 203 D CA 0.056 54.202 54.000 0.243 0.000 0.856 203 D CB 0.465 41.364 40.800 0.165 0.000 0.957 203 D HN 0.393 nan 8.370 nan 0.000 0.509 204 D N 0.545 121.076 120.400 0.218 0.000 2.438 204 D HA 0.119 4.727 4.640 -0.053 0.000 0.257 204 D C 1.206 177.586 176.300 0.133 0.000 1.148 204 D CA -0.294 53.800 54.000 0.156 0.000 0.902 204 D CB 0.581 41.453 40.800 0.121 0.000 1.062 204 D HN 0.090 nan 8.370 nan 0.000 0.518 205 L N 1.576 122.830 121.223 0.052 0.000 2.141 205 L HA -0.110 4.198 4.340 -0.053 0.000 0.209 205 L C 2.128 179.019 176.870 0.035 0.000 1.094 205 L CA 0.928 55.753 54.840 -0.025 0.000 0.763 205 L CB -0.243 41.672 42.059 -0.241 0.000 0.908 205 L HN 0.325 nan 8.230 nan 0.000 0.437 206 T N 0.013 114.585 114.554 0.029 0.000 2.746 206 T HA -0.172 4.146 4.350 -0.053 0.000 0.267 206 T C 1.996 176.732 174.700 0.059 0.000 1.039 206 T CA 1.394 63.512 62.100 0.029 0.000 1.142 206 T CB -0.161 68.722 68.868 0.024 0.000 0.866 206 T HN 0.460 nan 8.240 nan 0.000 0.444 207 A N 0.437 123.320 122.820 0.106 0.000 1.969 207 A HA 0.047 4.335 4.320 -0.053 0.000 0.218 207 A C 1.954 179.600 177.584 0.102 0.000 1.169 207 A CA 0.956 53.098 52.037 0.174 0.000 0.635 207 A CB -0.823 18.305 19.000 0.215 0.000 0.810 207 A HN 0.496 nan 8.150 nan 0.000 0.445 208 F N 1.207 121.118 119.950 -0.065 0.000 2.259 208 F HA -0.114 4.381 4.527 -0.053 0.000 0.298 208 F C 2.094 177.746 175.800 -0.247 0.000 1.088 208 F CA 1.531 59.417 58.000 -0.190 0.000 1.358 208 F CB -0.219 38.667 39.000 -0.190 0.000 1.040 208 F HN 0.413 nan 8.300 nan 0.000 0.505 209 N N 0.217 118.876 118.700 -0.068 0.000 2.058 209 N HA -0.240 4.468 4.740 -0.053 0.000 0.191 209 N C 1.528 176.902 175.510 -0.228 0.000 1.037 209 N CA 1.504 54.474 53.050 -0.134 0.000 0.848 209 N CB -0.323 38.132 38.487 -0.053 0.000 1.021 209 N HN 0.242 nan 8.380 nan 0.000 0.422 210 N N 1.258 119.862 118.700 -0.161 0.000 2.272 210 N HA -0.150 4.558 4.740 -0.053 0.000 0.185 210 N C 1.783 177.074 175.510 -0.365 0.000 1.014 210 N CA 0.498 53.462 53.050 -0.143 0.000 0.870 210 N CB -0.387 38.124 38.487 0.040 0.000 0.975 210 N HN 0.367 nan 8.380 nan 0.000 0.433 211 L N 0.448 121.231 121.223 -0.733 0.000 2.027 211 L HA 0.009 4.317 4.340 -0.053 0.000 0.206 211 L C 2.040 178.458 176.870 -0.754 0.000 1.074 211 L CA 1.482 55.624 54.840 -1.163 0.000 0.745 211 L CB -0.535 40.669 42.059 -1.424 0.000 0.898 211 L HN -0.019 nan 8.230 nan 0.000 0.433 212 M N -0.692 118.472 119.600 -0.727 0.000 2.149 212 M HA -0.178 4.270 4.480 -0.053 0.000 0.261 212 M C 2.358 178.564 176.300 -0.157 0.000 1.064 212 M CA 1.698 56.722 55.300 -0.460 0.000 1.102 212 M CB -1.073 31.211 32.600 -0.526 0.000 1.369 212 M HN 0.356 nan 8.290 nan 0.000 0.408 213 L N -1.193 119.925 121.223 -0.176 0.000 2.093 213 L HA -0.164 4.144 4.340 -0.053 0.000 0.208 213 L C 2.596 179.428 176.870 -0.063 0.000 1.085 213 L CA 0.736 55.536 54.840 -0.066 0.000 0.755 213 L CB -0.633 41.387 42.059 -0.065 0.000 0.904 213 L HN 0.225 nan 8.230 nan 0.000 0.435 214 S N -0.199 115.423 115.700 -0.129 0.000 2.374 214 S HA -0.166 4.272 4.470 -0.053 0.000 0.227 214 S C 1.800 176.348 174.600 -0.086 0.000 1.037 214 S CA 1.346 59.480 58.200 -0.110 0.000 1.024 214 S CB -0.125 62.970 63.200 -0.175 0.000 0.861 214 S HN 0.172 nan 8.310 nan 0.000 0.456 215 L N 0.763 121.939 121.223 -0.078 0.000 2.270 215 L HA 0.303 4.611 4.340 -0.053 0.000 0.210 215 L C 2.353 179.247 176.870 0.041 0.000 1.104 215 L CA 1.011 55.848 54.840 -0.005 0.000 0.804 215 L CB -1.249 40.840 42.059 0.050 0.000 0.937 215 L HN 0.267 nan 8.230 nan 0.000 0.450 216 A N -1.268 121.609 122.820 0.094 0.000 2.067 216 A HA -0.182 4.106 4.320 -0.053 0.000 0.219 216 A C 2.000 179.525 177.584 -0.100 0.000 1.158 216 A CA 1.097 53.120 52.037 -0.023 0.000 0.661 216 A CB -0.325 18.749 19.000 0.123 0.000 0.801 216 A HN 0.542 nan 8.150 nan 0.000 0.452 217 Q N -0.359 119.406 119.800 -0.058 0.000 2.360 217 Q HA 0.185 4.493 4.340 -0.053 0.000 0.202 217 Q C 0.108 176.069 176.000 -0.065 0.000 0.915 217 Q CA 0.209 55.976 55.803 -0.061 0.000 0.943 217 Q CB 0.332 29.046 28.738 -0.041 0.000 1.064 217 Q HN 0.637 nan 8.270 nan 0.000 0.511 218 V N -3.038 116.832 119.914 -0.073 0.000 2.881 218 V HA 0.314 4.402 4.120 -0.053 0.000 0.316 218 V C 0.933 176.983 176.094 -0.073 0.000 1.070 218 V CA -0.998 61.270 62.300 -0.054 0.000 0.976 218 V CB 1.946 33.753 31.823 -0.026 0.000 1.038 218 V HN -0.054 nan 8.190 nan 0.000 0.446 219 K N 0.661 121.041 120.400 -0.033 0.000 2.127 219 K HA -0.243 4.045 4.320 -0.053 0.000 0.208 219 K C 1.907 178.524 176.600 0.027 0.000 1.047 219 K CA 2.329 58.609 56.287 -0.012 0.000 0.927 219 K CB -0.162 32.380 32.500 0.070 0.000 0.716 219 K HN 0.957 nan 8.250 nan 0.000 0.450 220 E N 0.642 120.870 120.200 0.045 0.000 2.169 220 E HA -0.304 4.014 4.350 -0.053 0.000 0.202 220 E C 1.756 178.144 176.600 -0.353 0.000 1.016 220 E CA 1.549 57.925 56.400 -0.041 0.000 0.817 220 E CB -0.239 29.369 29.700 -0.155 0.000 0.736 220 E HN 0.476 nan 8.360 nan 0.000 0.462 221 N N 0.189 118.632 118.700 -0.429 0.000 2.364 221 N HA -0.156 4.552 4.740 -0.053 0.000 0.183 221 N C 1.387 176.514 175.510 -0.639 0.000 1.022 221 N CA 0.618 53.255 53.050 -0.688 0.000 0.883 221 N CB 0.057 38.223 38.487 -0.534 0.000 0.965 221 N HN 0.092 nan 8.380 nan 0.000 0.438 222 K N -0.573 119.500 120.400 -0.545 0.000 2.442 222 K HA -0.083 4.205 4.320 -0.053 0.000 0.198 222 K C 0.409 176.530 176.600 -0.798 0.000 1.042 222 K CA 0.824 56.711 56.287 -0.667 0.000 0.958 222 K CB 0.075 32.103 32.500 -0.787 0.000 0.766 222 K HN 0.258 nan 8.250 nan 0.000 0.474 223 F N -0.874 118.842 119.950 -0.390 0.000 2.682 223 F HA 0.120 4.615 4.527 -0.054 0.000 0.308 223 F C 0.379 176.036 175.800 -0.237 0.000 1.093 223 F CA -0.601 57.243 58.000 -0.261 0.000 1.244 223 F CB 0.187 39.056 39.000 -0.218 0.000 1.052 223 F HN -0.071 nan 8.300 nan 0.000 0.573 224 H N 1.401 120.405 119.070 -0.110 0.000 2.975 224 H HA 0.118 4.643 4.556 -0.053 0.000 0.303 224 H C 1.369 176.679 175.328 -0.031 0.000 1.023 224 H CA 0.157 56.141 56.048 -0.107 0.000 1.473 224 H CB 1.422 31.009 29.762 -0.292 0.000 1.498 224 H HN 0.147 nan 8.280 nan 0.000 0.549 225 V N 1.522 121.540 119.914 0.173 0.000 3.565 225 V HA 0.269 4.357 4.120 -0.053 0.000 0.260 225 V C 0.857 177.029 176.094 0.130 0.000 1.231 225 V CA 0.306 62.683 62.300 0.127 0.000 1.100 225 V CB 0.137 32.032 31.823 0.119 0.000 0.807 225 V HN 0.506 nan 8.190 nan 0.000 0.454 226 R N -0.788 119.807 120.500 0.159 0.000 2.564 226 R HA 0.425 4.733 4.340 -0.053 0.000 0.284 226 R C -2.290 174.122 176.300 0.186 0.000 1.031 226 R CA -0.587 55.600 56.100 0.145 0.000 0.904 226 R CB 1.874 32.238 30.300 0.108 0.000 1.199 226 R HN 0.305 nan 8.270 nan 0.000 0.443 227 W N 5.566 126.814 121.300 -0.086 0.000 1.608 227 W HA 0.457 5.086 4.660 -0.051 0.000 0.308 227 W C -0.302 176.156 176.519 -0.102 0.000 0.925 227 W CA 0.537 57.775 57.345 -0.180 0.000 1.614 227 W CB 0.886 30.197 29.460 -0.248 0.000 1.796 227 W HN 1.007 nan 8.180 nan 0.000 0.407 228 G N 0.518 109.290 108.800 -0.046 0.000 2.301 228 G HA2 0.117 4.045 3.960 -0.053 0.000 0.194 228 G HA3 0.117 4.045 3.960 -0.053 0.000 0.194 228 G C 0.178 175.055 174.900 -0.039 0.000 1.266 228 G CA -0.086 44.962 45.100 -0.085 0.000 1.210 228 G HN 0.785 nan 8.290 nan 0.000 0.524 229 S N 0.594 116.275 115.700 -0.032 0.000 3.484 229 S HA -0.086 4.352 4.470 -0.053 0.000 0.384 229 S C -1.937 172.644 174.600 -0.031 0.000 0.932 229 S CA 1.425 59.615 58.200 -0.017 0.000 1.293 229 S CB -1.533 61.674 63.200 0.011 0.000 0.919 229 S HN 1.003 nan 8.310 nan 0.000 0.540 230 P HA 0.517 nan 4.420 nan 0.000 0.292 230 P C -0.531 176.702 177.300 -0.113 0.000 1.300 230 P CA -0.593 62.462 63.100 -0.074 0.000 0.900 230 P CB 0.938 32.592 31.700 -0.077 0.000 1.139 231 T N 1.452 115.939 114.554 -0.112 0.000 2.723 231 T HA 0.306 4.624 4.350 -0.053 0.000 0.297 231 T C 0.006 174.617 174.700 -0.149 0.000 0.925 231 T CA 0.218 62.233 62.100 -0.143 0.000 1.030 231 T CB -0.533 68.252 68.868 -0.138 0.000 0.905 231 T HN 0.265 nan 8.240 nan 0.000 0.502 232 T N 5.075 119.511 114.554 -0.197 0.000 2.743 232 T HA 0.488 4.806 4.350 -0.053 0.000 0.292 232 T C -0.566 174.031 174.700 -0.171 0.000 0.972 232 T CA -0.667 61.305 62.100 -0.214 0.000 0.967 232 T CB 0.595 69.229 68.868 -0.390 0.000 0.926 232 T HN 0.338 nan 8.240 nan 0.000 0.459 233 L N 3.609 124.777 121.223 -0.091 0.000 2.372 233 L HA 0.860 5.168 4.340 -0.053 0.000 0.273 233 L C -0.129 176.772 176.870 0.052 0.000 0.989 233 L CA -0.066 54.734 54.840 -0.067 0.000 0.841 233 L CB 0.890 42.863 42.059 -0.143 0.000 1.225 233 L HN 0.707 nan 8.230 nan 0.000 0.414 234 G N 1.923 110.819 108.800 0.160 0.000 3.166 234 G HA2 0.626 4.554 3.960 -0.053 0.000 0.267 234 G HA3 0.626 4.554 3.960 -0.053 0.000 0.267 234 G C -1.288 173.745 174.900 0.221 0.000 1.256 234 G CA -0.442 44.791 45.100 0.223 0.000 0.859 234 G HN 0.534 nan 8.290 nan 0.000 0.590 235 T N 0.004 114.669 114.554 0.185 0.000 2.893 235 T HA 0.555 4.873 4.350 -0.053 0.000 0.293 235 T C -0.605 174.012 174.700 -0.138 0.000 1.027 235 T CA -0.335 61.792 62.100 0.046 0.000 0.988 235 T CB 0.990 69.926 68.868 0.113 0.000 1.043 235 T HN 0.322 nan 8.240 nan 0.000 0.461 236 I N 5.860 126.231 120.570 -0.332 0.000 2.352 236 I HA 0.382 4.520 4.170 -0.053 0.000 0.290 236 I C 0.302 176.011 176.117 -0.680 0.000 1.036 236 I CA -0.290 60.834 61.300 -0.292 0.000 1.336 236 I CB 0.320 38.256 38.000 -0.106 0.000 1.407 236 I HN 0.560 nan 8.210 nan 0.000 0.497 237 H N 2.868 121.873 119.070 -0.107 0.000 2.966 237 H HA 0.272 4.796 4.556 -0.053 0.000 0.330 237 H C -0.498 174.727 175.328 -0.172 0.000 1.292 237 H CA -0.920 55.055 56.048 -0.121 0.000 1.127 237 H CB 1.726 31.424 29.762 -0.108 0.000 1.863 237 H HN 0.519 nan 8.280 nan 0.000 0.543 238 S N 1.258 116.966 115.700 0.013 0.000 2.560 238 S HA 0.031 4.469 4.470 -0.053 0.000 0.284 238 S C -1.776 172.767 174.600 -0.095 0.000 1.327 238 S CA -0.800 57.366 58.200 -0.057 0.000 1.055 238 S CB 1.170 64.349 63.200 -0.034 0.000 0.868 238 S HN 0.329 nan 8.310 nan 0.000 0.506 239 P HA -0.244 nan 4.420 nan 0.000 0.217 239 P C 1.351 178.585 177.300 -0.111 0.000 1.158 239 P CA 2.158 65.175 63.100 -0.139 0.000 0.887 239 P CB -0.119 31.543 31.700 -0.063 0.000 0.792 240 E N -1.062 119.097 120.200 -0.067 0.000 2.107 240 E HA -0.168 4.150 4.350 -0.053 0.000 0.191 240 E C 1.536 178.089 176.600 -0.080 0.000 0.982 240 E CA 0.994 57.360 56.400 -0.058 0.000 0.809 240 E CB -0.975 28.706 29.700 -0.030 0.000 0.756 240 E HN 0.157 nan 8.360 nan 0.000 0.459 241 D N 1.142 121.490 120.400 -0.086 0.000 2.123 241 D HA -0.131 4.477 4.640 -0.053 0.000 0.196 241 D C 2.169 178.366 176.300 -0.171 0.000 0.992 241 D CA 1.200 55.127 54.000 -0.122 0.000 0.833 241 D CB -0.216 40.510 40.800 -0.123 0.000 0.954 241 D HN 0.099 nan 8.370 nan 0.000 0.455 242 V N 1.580 121.395 119.914 -0.166 0.000 2.255 242 V HA -0.242 3.846 4.120 -0.053 0.000 0.247 242 V C 2.470 178.455 176.094 -0.182 0.000 1.051 242 V CA 1.134 63.327 62.300 -0.178 0.000 1.018 242 V CB -0.358 31.335 31.823 -0.217 0.000 0.641 242 V HN 0.206 nan 8.190 nan 0.000 0.445 243 I N -0.286 120.165 120.570 -0.199 0.000 2.286 243 I HA -0.198 3.940 4.170 -0.053 0.000 0.248 243 I C 2.452 178.538 176.117 -0.052 0.000 1.115 243 I CA 1.601 62.801 61.300 -0.166 0.000 1.392 243 I CB -1.186 36.726 38.000 -0.146 0.000 1.065 243 I HN 0.377 nan 8.210 nan 0.000 0.418 244 K N 0.910 121.277 120.400 -0.055 0.000 2.097 244 K HA -0.111 4.177 4.320 -0.053 0.000 0.206 244 K C 2.115 178.704 176.600 -0.018 0.000 1.049 244 K CA 1.517 57.788 56.287 -0.026 0.000 0.933 244 K CB -0.076 32.396 32.500 -0.046 0.000 0.717 244 K HN 0.296 nan 8.250 nan 0.000 0.442 245 A N 0.817 123.603 122.820 -0.058 0.000 2.066 245 A HA -0.026 4.262 4.320 -0.053 0.000 0.218 245 A C 1.872 179.474 177.584 0.030 0.000 1.157 245 A CA 0.798 52.809 52.037 -0.042 0.000 0.670 245 A CB -0.264 18.669 19.000 -0.112 0.000 0.804 245 A HN 0.164 nan 8.150 nan 0.000 0.453 246 L N -1.225 120.029 121.223 0.051 0.000 2.478 246 L HA -0.029 4.279 4.340 -0.053 0.000 0.223 246 L C 2.794 179.865 176.870 0.335 0.000 1.140 246 L CA 0.559 55.487 54.840 0.146 0.000 0.842 246 L CB -0.331 41.748 42.059 0.032 0.000 0.953 246 L HN 0.456 nan 8.230 nan 0.000 0.452 247 A N 0.391 123.359 122.820 0.247 0.000 1.835 247 A HA -0.086 4.202 4.320 -0.053 0.000 0.213 247 A C 0.909 178.550 177.584 0.095 0.000 1.210 247 A CA 0.822 53.008 52.037 0.249 0.000 0.605 247 A CB -0.467 18.607 19.000 0.123 0.000 0.860 247 A HN 0.444 nan 8.150 nan 0.000 0.447 248 D N 0.000 120.431 120.400 0.052 0.000 6.856 248 D HA 0.000 4.608 4.640 -0.053 0.000 0.175 248 D CA 0.000 54.009 54.000 0.015 0.000 0.868 248 D CB 0.000 40.804 40.800 0.008 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683