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 3q08_1_B 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 0.000 176.671 176.600 0.119 0.000 0.988 8 K CA 0.000 56.329 56.287 0.070 0.000 0.838 8 K CB 0.000 32.527 32.500 0.045 0.000 1.064 9 I N 3.494 124.123 120.570 0.099 0.000 2.390 9 I HA 0.226 4.399 4.170 0.004 0.000 0.283 9 I C -0.411 175.735 176.117 0.048 0.000 1.016 9 I CA -0.462 60.899 61.300 0.101 0.000 1.151 9 I CB 1.534 39.559 38.000 0.042 0.000 1.293 9 I HN 0.417 nan 8.210 nan 0.000 0.458 10 E N 5.448 125.683 120.200 0.059 0.000 2.191 10 E HA 0.266 4.618 4.350 0.004 0.000 0.278 10 E C 0.671 177.275 176.600 0.008 0.000 0.972 10 E CA -0.577 55.840 56.400 0.028 0.000 0.804 10 E CB 2.277 31.998 29.700 0.035 0.000 1.110 10 E HN 0.479 nan 8.360 nan 0.000 0.394 11 R N 2.732 123.226 120.500 -0.010 0.000 2.105 11 R HA -0.133 4.210 4.340 0.004 0.000 0.239 11 R C 1.743 178.035 176.300 -0.014 0.000 1.135 11 R CA 1.943 58.027 56.100 -0.026 0.000 0.967 11 R CB -0.323 29.960 30.300 -0.028 0.000 0.861 11 R HN 0.695 nan 8.270 nan 0.000 0.442 12 G N -0.961 107.840 108.800 0.003 0.000 2.421 12 G HA2 -0.163 3.799 3.960 0.004 0.000 0.217 12 G HA3 -0.163 3.799 3.960 0.004 0.000 0.217 12 G C 1.196 176.108 174.900 0.021 0.000 1.143 12 G CA 1.029 46.136 45.100 0.012 0.000 0.784 12 G HN 0.349 nan 8.290 nan 0.000 0.541 13 T N 0.783 115.358 114.554 0.034 0.000 2.770 13 T HA 0.036 4.389 4.350 0.004 0.000 0.258 13 T C 2.259 176.999 174.700 0.066 0.000 1.039 13 T CA 0.601 62.736 62.100 0.059 0.000 1.143 13 T CB -0.104 68.817 68.868 0.089 0.000 0.866 13 T HN 0.175 nan 8.240 nan 0.000 0.428 14 I N 0.851 121.446 120.570 0.041 0.000 2.567 14 I HA -0.020 4.153 4.170 0.004 0.000 0.257 14 I C 1.413 177.497 176.117 -0.057 0.000 1.184 14 I CA 1.038 62.315 61.300 -0.040 0.000 1.451 14 I CB 0.016 37.879 38.000 -0.228 0.000 1.089 14 I HN 0.209 nan 8.210 nan 0.000 0.441 15 L N -0.416 120.785 121.223 -0.038 0.000 2.599 15 L HA -0.006 4.337 4.340 0.004 0.000 0.230 15 L C 1.521 178.369 176.870 -0.036 0.000 1.141 15 L CA 0.469 55.282 54.840 -0.046 0.000 0.877 15 L CB -0.257 41.779 42.059 -0.038 0.000 1.009 15 L HN 0.159 nan 8.230 nan 0.000 0.447 16 T N -2.151 112.397 114.554 -0.010 0.000 2.969 16 T HA 0.138 4.491 4.350 0.004 0.000 0.258 16 T C 0.639 175.347 174.700 0.013 0.000 0.962 16 T CA -0.045 62.057 62.100 0.005 0.000 0.903 16 T CB 0.720 69.601 68.868 0.021 0.000 1.177 16 T HN 0.172 nan 8.240 nan 0.000 0.511 17 Q N 1.929 121.746 119.800 0.028 0.000 2.226 17 Q HA 0.392 4.735 4.340 0.004 0.000 0.256 17 Q C -2.530 173.487 176.000 0.028 0.000 0.962 17 Q CA -2.323 53.509 55.803 0.049 0.000 0.887 17 Q CB 1.625 30.435 28.738 0.120 0.000 1.282 17 Q HN 0.173 nan 8.270 nan 0.000 0.449 18 P HA 0.078 nan 4.420 nan 0.000 0.276 18 P C 0.064 177.367 177.300 0.004 0.000 1.252 18 P CA 0.186 63.284 63.100 -0.005 0.000 0.802 18 P CB 0.653 32.346 31.700 -0.012 0.000 1.035 19 G N -0.735 108.032 108.800 -0.056 0.000 2.143 19 G HA2 -0.171 3.791 3.960 0.004 0.000 0.248 19 G HA3 -0.171 3.791 3.960 0.004 0.000 0.248 19 G C -0.159 174.669 174.900 -0.120 0.000 0.991 19 G CA -0.063 44.979 45.100 -0.098 0.000 0.689 19 G HN 0.514 nan 8.290 nan 0.000 0.522 20 V N 0.835 120.684 119.914 -0.107 0.000 2.394 20 V HA 0.635 4.758 4.120 0.004 0.000 0.282 20 V C 0.329 176.361 176.094 -0.103 0.000 1.031 20 V CA -0.751 61.514 62.300 -0.058 0.000 0.881 20 V CB 1.100 32.905 31.823 -0.030 0.000 0.982 20 V HN 0.208 nan 8.190 nan 0.000 0.451 21 F N 2.800 122.810 119.950 0.100 0.000 2.410 21 F HA 0.614 5.144 4.527 0.004 0.000 0.348 21 F C 1.007 176.840 175.800 0.055 0.000 1.106 21 F CA -0.049 58.013 58.000 0.102 0.000 1.163 21 F CB 1.256 40.285 39.000 0.049 0.000 1.129 21 F HN 0.535 nan 8.300 nan 0.000 0.516 22 G N 2.141 111.043 108.800 0.171 0.000 2.416 22 G HA2 0.582 4.544 3.960 0.004 0.000 0.324 22 G HA3 0.582 4.544 3.960 0.004 0.000 0.324 22 G C -1.718 173.089 174.900 -0.155 0.000 1.194 22 G CA -0.620 44.319 45.100 -0.269 0.000 0.922 22 G HN 0.479 nan 8.290 nan 0.000 0.467 23 V N 2.870 122.646 119.914 -0.230 0.000 2.398 23 V HA 0.354 4.476 4.120 0.004 0.000 0.282 23 V C -0.931 175.094 176.094 -0.114 0.000 1.014 23 V CA -0.680 61.581 62.300 -0.066 0.000 0.838 23 V CB 0.625 32.438 31.823 -0.018 0.000 1.018 23 V HN 0.629 nan 8.190 nan 0.000 0.432 24 F N 2.266 122.212 119.950 -0.008 0.000 2.404 24 F HA 0.646 5.175 4.527 0.004 0.000 0.345 24 F C 0.783 176.646 175.800 0.104 0.000 1.110 24 F CA -0.261 57.801 58.000 0.103 0.000 1.130 24 F CB 1.907 40.922 39.000 0.025 0.000 1.129 24 F HN 0.327 nan 8.300 nan 0.000 0.500 25 T N 4.070 118.847 114.554 0.370 0.000 2.965 25 T HA 0.366 4.719 4.350 0.004 0.000 0.306 25 T C -0.450 174.384 174.700 0.224 0.000 0.991 25 T CA -0.716 61.502 62.100 0.198 0.000 1.001 25 T CB 0.921 69.897 68.868 0.179 0.000 0.984 25 T HN 0.206 nan 8.240 nan 0.000 0.446 26 M N 3.620 123.243 119.600 0.038 0.000 2.120 26 M HA 0.506 4.989 4.480 0.004 0.000 0.354 26 M C -0.782 175.397 176.300 -0.202 0.000 1.287 26 M CA -0.596 54.729 55.300 0.042 0.000 1.103 26 M CB -0.364 32.237 32.600 0.002 0.000 1.623 26 M HN 0.469 nan 8.290 nan 0.000 0.471 27 F N 2.231 122.020 119.950 -0.269 0.000 2.458 27 F HA 0.578 5.107 4.527 0.003 0.000 0.330 27 F C 0.379 175.973 175.800 -0.343 0.000 1.082 27 F CA -0.634 57.144 58.000 -0.369 0.000 0.995 27 F CB 1.345 39.811 39.000 -0.891 0.000 1.170 27 F HN 0.351 nan 8.300 nan 0.000 0.478 28 K N 3.913 124.367 120.400 0.090 0.000 2.376 28 K HA 0.524 4.847 4.320 0.004 0.000 0.257 28 K C -1.389 175.282 176.600 0.118 0.000 0.939 28 K CA -0.600 55.689 56.287 0.003 0.000 0.809 28 K CB 1.189 33.533 32.500 -0.260 0.000 1.121 28 K HN 0.669 nan 8.250 nan 0.000 0.425 29 L N 4.830 126.110 121.223 0.094 0.000 2.410 29 L HA 0.255 4.598 4.340 0.004 0.000 0.273 29 L C 0.685 177.627 176.870 0.120 0.000 1.152 29 L CA -0.216 54.670 54.840 0.077 0.000 0.855 29 L CB 0.516 42.563 42.059 -0.020 0.000 1.129 29 L HN 0.538 nan 8.230 nan 0.000 0.463 30 R N 4.091 124.680 120.500 0.149 0.000 2.490 30 R HA 0.123 4.465 4.340 0.004 0.000 0.280 30 R C -1.446 174.972 176.300 0.197 0.000 1.077 30 R CA -1.559 54.641 56.100 0.167 0.000 1.065 30 R CB 0.302 30.698 30.300 0.160 0.000 1.003 30 R HN 0.377 nan 8.270 nan 0.000 0.470 31 P HA -0.213 nan 4.420 nan 0.000 0.217 31 P C 0.317 177.715 177.300 0.164 0.000 1.148 31 P CA 1.358 64.549 63.100 0.152 0.000 0.834 31 P CB 0.048 31.811 31.700 0.106 0.000 0.783 32 D N -2.040 118.457 120.400 0.162 0.000 2.338 32 D HA -0.148 4.494 4.640 0.004 0.000 0.239 32 D C 1.508 177.931 176.300 0.204 0.000 1.095 32 D CA -0.059 54.027 54.000 0.143 0.000 0.888 32 D CB -1.123 39.738 40.800 0.101 0.000 0.899 32 D HN 0.417 nan 8.370 nan 0.000 0.525 33 W N 1.874 123.202 121.300 0.047 0.000 2.518 33 W HA -0.029 4.632 4.660 0.003 0.000 0.273 33 W C 0.498 177.034 176.519 0.028 0.000 1.247 33 W CA 0.153 57.522 57.345 0.041 0.000 1.288 33 W CB -0.025 29.472 29.460 0.062 0.000 1.107 33 W HN -0.130 nan 8.180 nan 0.000 0.586 34 N N 1.212 119.925 118.700 0.021 0.000 2.550 34 N HA -0.094 4.649 4.740 0.004 0.000 0.186 34 N C 1.012 176.444 175.510 -0.131 0.000 1.110 34 N CA 1.051 54.031 53.050 -0.116 0.000 0.912 34 N CB -0.211 38.276 38.487 0.001 0.000 0.968 34 N HN 0.351 nan 8.380 nan 0.000 0.448 35 K N 0.067 120.418 120.400 -0.082 0.000 2.374 35 K HA 0.203 4.525 4.320 0.004 0.000 0.202 35 K C -0.100 176.446 176.600 -0.090 0.000 1.040 35 K CA -0.110 56.138 56.287 -0.066 0.000 1.085 35 K CB 1.210 33.702 32.500 -0.012 0.000 0.873 35 K HN -0.131 nan 8.250 nan 0.000 0.539 36 V N 4.063 123.887 119.914 -0.149 0.000 2.585 36 V HA 0.031 4.154 4.120 0.004 0.000 0.296 36 V C -2.197 173.765 176.094 -0.220 0.000 1.035 36 V CA -1.416 60.779 62.300 -0.174 0.000 1.084 36 V CB 0.406 32.084 31.823 -0.241 0.000 0.953 36 V HN 0.097 nan 8.190 nan 0.000 0.483 37 P HA -0.044 nan 4.420 nan 0.000 0.260 37 P C -0.279 176.919 177.300 -0.169 0.000 1.172 37 P CA 0.235 63.258 63.100 -0.129 0.000 0.760 37 P CB 0.292 31.942 31.700 -0.084 0.000 0.773 38 V N 3.573 123.392 119.914 -0.159 0.000 2.400 38 V HA 0.297 4.419 4.120 0.004 0.000 0.263 38 V C 0.855 176.884 176.094 -0.109 0.000 1.026 38 V CA 1.733 63.939 62.300 -0.156 0.000 1.077 38 V CB -0.976 30.771 31.823 -0.126 0.000 1.054 38 V HN 0.868 nan 8.190 nan 0.000 0.477 39 A N 4.439 127.196 122.820 -0.105 0.000 3.569 39 A HA -0.075 4.247 4.320 0.004 0.000 0.197 39 A C 1.515 179.063 177.584 -0.060 0.000 1.297 39 A CA 0.562 52.558 52.037 -0.068 0.000 1.174 39 A CB -1.115 17.851 19.000 -0.057 0.000 0.814 39 A HN 0.648 nan 8.150 nan 0.000 0.392 40 E N 0.255 120.411 120.200 -0.072 0.000 2.110 40 E HA -0.120 4.232 4.350 0.004 0.000 0.193 40 E C 2.076 178.637 176.600 -0.065 0.000 0.988 40 E CA 1.391 57.757 56.400 -0.056 0.000 0.804 40 E CB -0.058 29.607 29.700 -0.057 0.000 0.745 40 E HN 0.574 nan 8.360 nan 0.000 0.458 41 R N 0.082 120.479 120.500 -0.172 0.000 2.092 41 R HA -0.051 4.291 4.340 0.004 0.000 0.231 41 R C 2.200 178.481 176.300 -0.032 0.000 1.119 41 R CA 1.030 56.996 56.100 -0.224 0.000 0.970 41 R CB 0.126 30.117 30.300 -0.515 0.000 0.864 41 R HN -0.060 nan 8.270 nan 0.000 0.440 42 K N -0.542 119.827 120.400 -0.050 0.000 2.103 42 K HA 0.012 4.334 4.320 0.004 0.000 0.204 42 K C 2.014 178.617 176.600 0.006 0.000 1.052 42 K CA 1.329 57.607 56.287 -0.016 0.000 0.945 42 K CB -0.408 32.073 32.500 -0.031 0.000 0.722 42 K HN 0.288 nan 8.250 nan 0.000 0.443 43 G N 1.153 109.954 108.800 0.002 0.000 2.498 43 G HA2 -0.166 3.797 3.960 0.004 0.000 0.219 43 G HA3 -0.166 3.797 3.960 0.004 0.000 0.219 43 G C 1.554 176.474 174.900 0.034 0.000 1.119 43 G CA 0.877 45.984 45.100 0.012 0.000 0.766 43 G HN 0.341 nan 8.290 nan 0.000 0.552 44 A N 0.731 123.593 122.820 0.070 0.000 2.066 44 A HA 0.432 4.755 4.320 0.004 0.000 0.218 44 A C 2.685 180.304 177.584 0.059 0.000 1.157 44 A CA 1.730 53.824 52.037 0.095 0.000 0.670 44 A CB -0.377 18.759 19.000 0.227 0.000 0.804 44 A HN 0.560 nan 8.150 nan 0.000 0.453 45 A N -0.012 122.835 122.820 0.045 0.000 1.872 45 A HA -0.095 4.228 4.320 0.004 0.000 0.214 45 A C 1.925 179.524 177.584 0.024 0.000 1.187 45 A CA 1.877 53.926 52.037 0.020 0.000 0.614 45 A CB -0.498 18.503 19.000 0.003 0.000 0.826 45 A HN 0.466 nan 8.150 nan 0.000 0.442 46 E N 0.177 120.389 120.200 0.021 0.000 2.209 46 E HA -0.221 4.132 4.350 0.004 0.000 0.196 46 E C 1.856 178.475 176.600 0.032 0.000 0.993 46 E CA 1.673 58.086 56.400 0.022 0.000 0.819 46 E CB -0.207 29.502 29.700 0.014 0.000 0.745 46 E HN 0.731 nan 8.360 nan 0.000 0.477 47 E N -0.795 119.425 120.200 0.034 0.000 2.028 47 E HA -0.149 4.203 4.350 0.004 0.000 0.191 47 E C 2.009 178.649 176.600 0.067 0.000 0.988 47 E CA 1.395 57.816 56.400 0.035 0.000 0.799 47 E CB 0.022 29.732 29.700 0.017 0.000 0.755 47 E HN 0.177 nan 8.360 nan 0.000 0.447 48 V N 1.702 121.672 119.914 0.094 0.000 2.332 48 V HA -0.287 3.835 4.120 0.004 0.000 0.248 48 V C 2.522 178.711 176.094 0.159 0.000 1.055 48 V CA 2.145 64.550 62.300 0.175 0.000 1.038 48 V CB -0.530 31.415 31.823 0.204 0.000 0.651 48 V HN 0.296 nan 8.190 nan 0.000 0.450 49 K N 0.016 120.474 120.400 0.096 0.000 2.026 49 K HA -0.220 4.102 4.320 0.004 0.000 0.208 49 K C 2.260 178.910 176.600 0.083 0.000 1.048 49 K CA 1.613 57.945 56.287 0.075 0.000 0.929 49 K CB -0.117 32.407 32.500 0.040 0.000 0.713 49 K HN 0.396 nan 8.250 nan 0.000 0.439 50 K N 0.514 120.958 120.400 0.073 0.000 2.097 50 K HA -0.143 4.180 4.320 0.004 0.000 0.205 50 K C 2.187 178.846 176.600 0.098 0.000 1.050 50 K CA 0.919 57.244 56.287 0.064 0.000 0.938 50 K CB -0.185 32.339 32.500 0.040 0.000 0.718 50 K HN 0.113 nan 8.250 nan 0.000 0.442 51 L N 1.703 123.010 121.223 0.141 0.000 2.042 51 L HA -0.164 4.179 4.340 0.004 0.000 0.210 51 L C 2.006 179.112 176.870 0.394 0.000 1.076 51 L CA 1.484 56.464 54.840 0.234 0.000 0.749 51 L CB -0.198 41.980 42.059 0.199 0.000 0.893 51 L HN 0.098 nan 8.230 nan 0.000 0.432 52 I N -0.939 119.834 120.570 0.338 0.000 2.226 52 I HA -0.243 3.929 4.170 0.004 0.000 0.245 52 I C 2.518 178.717 176.117 0.138 0.000 1.100 52 I CA 1.113 62.563 61.300 0.250 0.000 1.374 52 I CB -0.541 37.544 38.000 0.140 0.000 1.057 52 I HN 0.316 nan 8.210 nan 0.000 0.413 53 E N 1.230 121.488 120.200 0.097 0.000 2.070 53 E HA -0.303 4.050 4.350 0.004 0.000 0.197 53 E C 2.181 178.801 176.600 0.033 0.000 1.004 53 E CA 1.428 57.857 56.400 0.049 0.000 0.805 53 E CB -0.169 29.550 29.700 0.032 0.000 0.744 53 E HN 0.380 nan 8.360 nan 0.000 0.451 54 K N 0.072 120.494 120.400 0.035 0.000 2.113 54 K HA -0.188 4.134 4.320 0.004 0.000 0.208 54 K C 1.038 177.498 176.600 -0.234 0.000 1.047 54 K CA 1.495 57.727 56.287 -0.092 0.000 0.928 54 K CB -0.128 32.304 32.500 -0.112 0.000 0.716 54 K HN 0.206 nan 8.250 nan 0.000 0.446 55 H N -0.287 118.837 119.070 0.091 0.000 2.507 55 H HA 0.189 4.747 4.556 0.004 0.000 0.294 55 H C 0.917 176.237 175.328 -0.012 0.000 1.064 55 H CA -0.194 55.889 56.048 0.058 0.000 1.138 55 H CB 0.588 30.421 29.762 0.119 0.000 1.515 55 H HN 0.114 nan 8.280 nan 0.000 0.547 56 K N 0.392 120.821 120.400 0.048 0.000 2.169 56 K HA -0.240 4.083 4.320 0.004 0.000 0.213 56 K C 0.326 176.938 176.600 0.019 0.000 1.050 56 K CA 1.977 58.274 56.287 0.016 0.000 0.935 56 K CB 0.076 32.580 32.500 0.008 0.000 0.722 56 K HN 0.426 nan 8.250 nan 0.000 0.468 57 D N -1.553 118.869 120.400 0.037 0.000 2.469 57 D HA 0.069 4.711 4.640 0.004 0.000 0.215 57 D C 0.692 177.038 176.300 0.077 0.000 1.154 57 D CA 0.061 54.091 54.000 0.050 0.000 0.832 57 D CB 0.382 41.205 40.800 0.039 0.000 1.008 57 D HN 0.145 nan 8.370 nan 0.000 0.506 58 N N -0.022 118.733 118.700 0.093 0.000 2.510 58 N HA 0.036 4.779 4.740 0.004 0.000 0.186 58 N C 0.718 176.249 175.510 0.035 0.000 1.051 58 N CA 0.509 53.628 53.050 0.115 0.000 0.877 58 N CB 1.631 40.258 38.487 0.234 0.000 1.183 58 N HN 0.101 nan 8.380 nan 0.000 0.443 59 V N -1.568 118.320 119.914 -0.044 0.000 3.188 59 V HA 0.601 4.723 4.120 0.004 0.000 0.305 59 V C -1.190 174.773 176.094 -0.218 0.000 1.232 59 V CA -1.272 60.921 62.300 -0.178 0.000 1.043 59 V CB 2.426 34.056 31.823 -0.321 0.000 1.068 59 V HN -0.087 nan 8.190 nan 0.000 0.439 60 L N 2.581 123.658 121.223 -0.242 0.000 2.282 60 L HA 0.833 5.176 4.340 0.004 0.000 0.288 60 L C -0.592 176.112 176.870 -0.275 0.000 1.033 60 L CA -0.055 54.652 54.840 -0.222 0.000 0.807 60 L CB 1.530 43.481 42.059 -0.180 0.000 1.209 60 L HN 0.703 nan 8.230 nan 0.000 0.423 61 V N 4.317 124.073 119.914 -0.262 0.000 2.495 61 V HA 0.590 4.713 4.120 0.004 0.000 0.298 61 V C -0.793 175.210 176.094 -0.153 0.000 1.031 61 V CA -0.690 61.463 62.300 -0.246 0.000 0.871 61 V CB 1.758 33.397 31.823 -0.307 0.000 0.988 61 V HN 0.710 nan 8.190 nan 0.000 0.432 62 D N 3.063 123.377 120.400 -0.144 0.000 2.671 62 D HA 0.700 5.343 4.640 0.004 0.000 0.232 62 D C -1.333 174.675 176.300 -0.486 0.000 1.114 62 D CA -0.342 53.465 54.000 -0.321 0.000 0.858 62 D CB 3.047 43.686 40.800 -0.268 0.000 1.544 62 D HN 0.391 nan 8.370 nan 0.000 0.471 63 L N 2.031 122.734 121.223 -0.867 0.000 2.464 63 L HA 0.463 4.805 4.340 0.004 0.000 0.266 63 L C -2.132 174.142 176.870 -0.993 0.000 0.965 63 L CA -0.444 53.840 54.840 -0.926 0.000 0.833 63 L CB 1.487 43.084 42.059 -0.769 0.000 1.296 63 L HN 0.274 nan 8.230 nan 0.000 0.405 64 Y N 4.292 124.270 120.300 -0.536 0.000 2.485 64 Y HA 0.639 5.191 4.550 0.004 0.000 0.345 64 Y C -0.631 175.161 175.900 -0.180 0.000 0.998 64 Y CA -0.952 56.894 58.100 -0.424 0.000 1.059 64 Y CB 1.970 39.949 38.460 -0.801 0.000 1.234 64 Y HN 0.555 nan 8.280 nan 0.000 0.461 65 L N 2.690 124.014 121.223 0.169 0.000 2.265 65 L HA 0.397 4.739 4.340 0.004 0.000 0.288 65 L C 0.786 177.790 176.870 0.224 0.000 1.058 65 L CA 0.420 55.377 54.840 0.195 0.000 0.809 65 L CB 0.683 42.875 42.059 0.221 0.000 1.179 65 L HN 0.909 nan 8.230 nan 0.000 0.429 66 T N 0.695 115.388 114.554 0.232 0.000 2.975 66 T HA 0.186 4.538 4.350 0.004 0.000 0.257 66 T C 0.980 175.765 174.700 0.142 0.000 1.003 66 T CA -0.356 61.869 62.100 0.208 0.000 0.932 66 T CB -0.189 68.827 68.868 0.245 0.000 1.087 66 T HN 0.477 nan 8.240 nan 0.000 0.512 67 R N 1.448 122.031 120.500 0.139 0.000 2.485 67 R HA 0.317 4.659 4.340 0.004 0.000 0.304 67 R C 1.511 177.863 176.300 0.087 0.000 0.934 67 R CA 1.717 57.879 56.100 0.103 0.000 1.102 67 R CB -0.622 29.745 30.300 0.112 0.000 0.906 67 R HN 0.575 nan 8.270 nan 0.000 0.407 68 G N 3.043 111.881 108.800 0.064 0.000 2.213 68 G HA2 -0.266 3.697 3.960 0.004 0.000 0.236 68 G HA3 -0.266 3.697 3.960 0.004 0.000 0.236 68 G C 0.411 175.341 174.900 0.049 0.000 0.991 68 G CA 0.259 45.392 45.100 0.055 0.000 0.629 68 G HN 0.561 nan 8.290 nan 0.000 0.517 69 L N -0.557 120.700 121.223 0.056 0.000 2.878 69 L HA 0.463 4.805 4.340 0.004 0.000 0.253 69 L C 0.138 177.021 176.870 0.020 0.000 1.135 69 L CA 0.092 54.957 54.840 0.042 0.000 0.943 69 L CB 0.571 42.669 42.059 0.064 0.000 1.307 69 L HN 0.017 nan 8.230 nan 0.000 0.545 70 E N -0.510 119.701 120.200 0.018 0.000 2.292 70 E HA 0.283 4.635 4.350 0.004 0.000 0.272 70 E C 0.074 176.651 176.600 -0.039 0.000 0.881 70 E CA -0.160 56.234 56.400 -0.010 0.000 0.754 70 E CB 2.200 31.901 29.700 0.002 0.000 1.201 70 E HN -0.181 nan 8.360 nan 0.000 0.425 71 T N 1.050 115.567 114.554 -0.061 0.000 2.821 71 T HA -0.064 4.288 4.350 0.004 0.000 0.267 71 T C 0.846 175.434 174.700 -0.186 0.000 1.046 71 T CA 1.159 63.203 62.100 -0.093 0.000 1.139 71 T CB -0.010 68.814 68.868 -0.073 0.000 0.871 71 T HN 0.348 nan 8.240 nan 0.000 0.454 72 N N 1.250 119.828 118.700 -0.203 0.000 2.389 72 N HA 0.244 4.987 4.740 0.004 0.000 0.260 72 N C -0.905 174.401 175.510 -0.340 0.000 1.191 72 N CA -0.358 52.458 53.050 -0.389 0.000 0.885 72 N CB 0.621 38.974 38.487 -0.223 0.000 1.162 72 N HN 0.276 nan 8.380 nan 0.000 0.512 73 S N -1.842 113.737 115.700 -0.202 0.000 2.565 73 S HA 0.282 4.755 4.470 0.004 0.000 0.274 73 S C -0.775 173.816 174.600 -0.015 0.000 1.144 73 S CA -0.876 57.265 58.200 -0.099 0.000 0.849 73 S CB 1.846 65.047 63.200 0.001 0.000 1.103 73 S HN -0.107 nan 8.310 nan 0.000 0.455 74 D N 0.158 120.575 120.400 0.028 0.000 2.423 74 D HA 0.302 4.944 4.640 0.004 0.000 0.212 74 D C 0.155 176.633 176.300 0.298 0.000 1.060 74 D CA 0.918 55.014 54.000 0.160 0.000 0.872 74 D CB 0.499 41.430 40.800 0.218 0.000 1.012 74 D HN 0.597 nan 8.370 nan 0.000 0.503 75 F N 0.263 120.296 119.950 0.138 0.000 2.713 75 F HA 0.610 5.139 4.527 0.003 0.000 0.311 75 F C -1.768 174.192 175.800 0.266 0.000 1.141 75 F CA -1.836 56.222 58.000 0.096 0.000 0.939 75 F CB 0.983 39.930 39.000 -0.088 0.000 1.325 75 F HN -0.210 nan 8.300 nan 0.000 0.453 76 F N 0.039 120.104 119.950 0.192 0.000 2.641 76 F HA 0.816 5.345 4.527 0.003 0.000 0.308 76 F C -2.431 173.486 175.800 0.195 0.000 1.105 76 F CA -1.682 56.440 58.000 0.204 0.000 0.964 76 F CB 1.446 40.578 39.000 0.220 0.000 1.294 76 F HN 0.481 nan 8.300 nan 0.000 0.442 77 F N 2.474 122.681 119.950 0.428 0.000 2.422 77 F HA 0.603 5.134 4.527 0.006 0.000 0.333 77 F C 0.195 176.109 175.800 0.190 0.000 1.095 77 F CA -0.628 57.474 58.000 0.170 0.000 1.038 77 F CB 1.838 40.896 39.000 0.095 0.000 1.156 77 F HN 0.621 nan 8.300 nan 0.000 0.483 78 R N 4.546 125.168 120.500 0.204 0.000 2.310 78 R HA 0.509 4.851 4.340 0.004 0.000 0.324 78 R C -1.530 174.627 176.300 -0.238 0.000 0.955 78 R CA -0.510 55.438 56.100 -0.252 0.000 0.830 78 R CB 0.503 30.588 30.300 -0.359 0.000 1.154 78 R HN 0.502 nan 8.270 nan 0.000 0.458 79 I N 3.815 124.202 120.570 -0.306 0.000 2.354 79 I HA 0.287 4.460 4.170 0.004 0.000 0.292 79 I C -0.585 175.380 176.117 -0.253 0.000 0.989 79 I CA -0.940 60.200 61.300 -0.266 0.000 1.188 79 I CB 1.533 39.402 38.000 -0.217 0.000 1.342 79 I HN 0.632 nan 8.210 nan 0.000 0.457 80 N N 4.358 122.928 118.700 -0.217 0.000 2.372 80 N HA 0.760 5.502 4.740 0.004 0.000 0.291 80 N C -0.711 174.694 175.510 -0.175 0.000 1.024 80 N CA -0.403 52.558 53.050 -0.149 0.000 0.873 80 N CB 2.378 40.787 38.487 -0.130 0.000 1.206 80 N HN 0.775 nan 8.380 nan 0.000 0.486 81 A N 0.934 123.697 122.820 -0.094 0.000 2.515 81 A HA 0.449 4.772 4.320 0.004 0.000 0.296 81 A C -0.900 176.684 177.584 -0.000 0.000 1.094 81 A CA -0.547 51.439 52.037 -0.084 0.000 0.718 81 A CB 0.533 19.533 19.000 0.000 0.000 1.307 81 A HN 0.726 nan 8.150 nan 0.000 0.408 82 Y N -0.086 120.306 120.300 0.154 0.000 2.544 82 Y HA 0.179 4.732 4.550 0.005 0.000 0.286 82 Y C 0.416 176.492 175.900 0.293 0.000 1.141 82 Y CA 0.929 59.151 58.100 0.203 0.000 1.299 82 Y CB 0.447 38.974 38.460 0.112 0.000 1.030 82 Y HN 0.649 nan 8.280 nan 0.000 0.543 83 D N -0.943 119.629 120.400 0.287 0.000 2.602 83 D HA 0.165 4.808 4.640 0.004 0.000 0.245 83 D C 0.461 176.665 176.300 -0.161 0.000 1.325 83 D CA -0.315 53.724 54.000 0.065 0.000 0.952 83 D CB 1.166 42.010 40.800 0.074 0.000 1.317 83 D HN -0.066 nan 8.370 nan 0.000 0.577 84 L N 4.226 125.092 121.223 -0.595 0.000 2.043 84 L HA -0.044 4.298 4.340 0.004 0.000 0.212 84 L C 2.040 178.765 176.870 -0.242 0.000 1.075 84 L CA 2.522 57.031 54.840 -0.551 0.000 0.752 84 L CB -0.486 41.081 42.059 -0.819 0.000 0.891 84 L HN 0.581 nan 8.230 nan 0.000 0.432 85 A N -0.726 121.983 122.820 -0.186 0.000 1.940 85 A HA -0.276 4.046 4.320 0.004 0.000 0.219 85 A C 2.308 179.864 177.584 -0.045 0.000 1.176 85 A CA 2.146 54.128 52.037 -0.091 0.000 0.631 85 A CB -0.529 18.434 19.000 -0.061 0.000 0.814 85 A HN 0.551 nan 8.150 nan 0.000 0.446 86 K N -0.342 120.041 120.400 -0.027 0.000 2.097 86 K HA -0.016 4.307 4.320 0.004 0.000 0.205 86 K C 2.317 178.912 176.600 -0.008 0.000 1.050 86 K CA 1.012 57.306 56.287 0.012 0.000 0.938 86 K CB -0.345 32.181 32.500 0.045 0.000 0.718 86 K HN 0.442 nan 8.250 nan 0.000 0.442 87 A N 1.668 124.466 122.820 -0.037 0.000 1.908 87 A HA -0.285 4.038 4.320 0.004 0.000 0.218 87 A C 2.208 179.792 177.584 -0.000 0.000 1.181 87 A CA 1.688 53.706 52.037 -0.032 0.000 0.627 87 A CB -0.605 18.366 19.000 -0.049 0.000 0.818 87 A HN 0.384 nan 8.150 nan 0.000 0.445 88 Q N -0.843 118.941 119.800 -0.027 0.000 2.020 88 Q HA -0.181 4.162 4.340 0.004 0.000 0.202 88 Q C 2.116 178.105 176.000 -0.017 0.000 0.982 88 Q CA 2.371 58.163 55.803 -0.019 0.000 0.838 88 Q CB -0.408 28.309 28.738 -0.035 0.000 0.899 88 Q HN 0.598 nan 8.270 nan 0.000 0.423 89 T N 0.976 115.520 114.554 -0.017 0.000 2.665 89 T HA -0.215 4.137 4.350 0.004 0.000 0.268 89 T C 1.326 175.966 174.700 -0.100 0.000 1.035 89 T CA 1.582 63.668 62.100 -0.023 0.000 1.151 89 T CB -0.575 68.310 68.868 0.028 0.000 0.862 89 T HN 0.389 nan 8.240 nan 0.000 0.438 90 F N 1.545 121.322 119.950 -0.288 0.000 2.069 90 F HA -0.136 4.393 4.527 0.004 0.000 0.298 90 F C 2.204 177.858 175.800 -0.243 0.000 1.113 90 F CA 1.342 59.064 58.000 -0.463 0.000 1.214 90 F CB -0.328 38.372 39.000 -0.500 0.000 0.978 90 F HN -0.013 nan 8.300 nan 0.000 0.474 91 M N 0.021 119.546 119.600 -0.126 0.000 2.159 91 M HA -0.160 4.323 4.480 0.004 0.000 0.263 91 M C 2.346 178.607 176.300 -0.066 0.000 1.063 91 M CA 1.465 56.704 55.300 -0.102 0.000 1.110 91 M CB -1.349 31.285 32.600 0.057 0.000 1.374 91 M HN 0.203 nan 8.290 nan 0.000 0.411 92 R N 0.352 120.807 120.500 -0.075 0.000 2.066 92 R HA -0.128 4.215 4.340 0.004 0.000 0.232 92 R C 2.001 178.243 176.300 -0.097 0.000 1.131 92 R CA 1.497 57.570 56.100 -0.046 0.000 0.955 92 R CB -0.036 30.244 30.300 -0.032 0.000 0.851 92 R HN 0.416 nan 8.270 nan 0.000 0.432 93 E N -0.585 119.517 120.200 -0.164 0.000 2.204 93 E HA -0.223 4.130 4.350 0.004 0.000 0.195 93 E C 1.612 178.055 176.600 -0.261 0.000 0.990 93 E CA 1.099 57.392 56.400 -0.179 0.000 0.821 93 E CB -0.131 29.494 29.700 -0.125 0.000 0.750 93 E HN 0.325 nan 8.360 nan 0.000 0.477 94 F N 1.629 121.262 119.950 -0.528 0.000 2.186 94 F HA -0.077 4.452 4.527 0.004 0.000 0.299 94 F C 1.917 177.566 175.800 -0.251 0.000 1.090 94 F CA 1.197 58.898 58.000 -0.499 0.000 1.307 94 F CB 0.115 38.685 39.000 -0.716 0.000 1.019 94 F HN -0.229 nan 8.300 nan 0.000 0.489 95 R N -0.314 120.024 120.500 -0.270 0.000 2.316 95 R HA 0.001 4.344 4.340 0.004 0.000 0.202 95 R C 1.626 177.777 176.300 -0.247 0.000 1.029 95 R CA 0.936 56.900 56.100 -0.227 0.000 1.018 95 R CB -0.376 29.978 30.300 0.090 0.000 0.888 95 R HN 0.230 nan 8.270 nan 0.000 0.471 96 S N -0.496 115.052 115.700 -0.253 0.000 2.524 96 S HA 0.033 4.506 4.470 0.004 0.000 0.215 96 S C 0.727 175.208 174.600 -0.199 0.000 0.986 96 S CA -0.037 58.060 58.200 -0.172 0.000 0.911 96 S CB 0.682 63.812 63.200 -0.117 0.000 0.805 96 S HN 0.172 nan 8.310 nan 0.000 0.501 97 T N 1.897 116.251 114.554 -0.332 0.000 2.748 97 T HA 0.085 4.437 4.350 0.004 0.000 0.304 97 T C 1.575 176.130 174.700 -0.242 0.000 1.041 97 T CA 0.344 62.259 62.100 -0.308 0.000 1.033 97 T CB 0.741 69.291 68.868 -0.529 0.000 0.995 97 T HN 0.183 nan 8.240 nan 0.000 0.536 98 T N 2.023 116.500 114.554 -0.127 0.000 2.674 98 T HA -0.124 4.229 4.350 0.004 0.000 0.265 98 T C 2.156 176.843 174.700 -0.021 0.000 1.039 98 T CA 1.694 63.783 62.100 -0.017 0.000 1.150 98 T CB -0.387 68.526 68.868 0.075 0.000 0.864 98 T HN 0.511 nan 8.240 nan 0.000 0.427 99 V N 1.729 121.562 119.914 -0.134 0.000 2.287 99 V HA -0.113 4.009 4.120 0.004 0.000 0.248 99 V C 2.891 178.763 176.094 -0.371 0.000 1.053 99 V CA 1.851 63.919 62.300 -0.387 0.000 1.027 99 V CB -1.811 29.729 31.823 -0.473 0.000 0.646 99 V HN 0.575 nan 8.190 nan 0.000 0.447 100 G N 0.507 108.940 108.800 -0.611 0.000 2.599 100 G HA2 -0.338 3.624 3.960 0.004 0.000 0.219 100 G HA3 -0.338 3.624 3.960 0.004 0.000 0.219 100 G C 1.583 176.349 174.900 -0.223 0.000 1.193 100 G CA 1.325 46.019 45.100 -0.678 0.000 0.778 100 G HN 0.538 nan 8.290 nan 0.000 0.589 101 K N 0.228 120.528 120.400 -0.166 0.000 2.360 101 K HA -0.054 4.269 4.320 0.004 0.000 0.201 101 K C 1.274 177.892 176.600 0.031 0.000 1.046 101 K CA 1.131 57.394 56.287 -0.040 0.000 0.940 101 K CB -0.072 32.416 32.500 -0.020 0.000 0.748 101 K HN 0.323 nan 8.250 nan 0.000 0.465 102 N N -0.373 118.340 118.700 0.022 0.000 2.214 102 N HA 0.130 4.873 4.740 0.004 0.000 0.214 102 N C -0.976 174.575 175.510 0.068 0.000 1.132 102 N CA -0.226 52.878 53.050 0.089 0.000 0.856 102 N CB 1.342 39.972 38.487 0.239 0.000 1.020 102 N HN 0.068 nan 8.380 nan 0.000 0.509 103 A N -0.170 122.719 122.820 0.114 0.000 2.435 103 A HA 0.586 4.908 4.320 0.004 0.000 0.304 103 A C -1.357 176.419 177.584 0.319 0.000 1.064 103 A CA -0.740 51.440 52.037 0.238 0.000 0.727 103 A CB 1.388 20.600 19.000 0.353 0.000 1.284 103 A HN -0.039 nan 8.150 nan 0.000 0.415 104 D N 0.598 121.181 120.400 0.305 0.000 2.181 104 D HA 0.449 5.091 4.640 0.004 0.000 0.248 104 D C -0.298 176.101 176.300 0.165 0.000 1.020 104 D CA -0.107 54.026 54.000 0.220 0.000 0.891 104 D CB 1.948 42.870 40.800 0.203 0.000 1.187 104 D HN 0.180 nan 8.370 nan 0.000 0.443 105 V N 2.614 122.470 119.914 -0.096 0.000 2.530 105 V HA 0.067 4.190 4.120 0.004 0.000 0.282 105 V C 0.525 176.472 176.094 -0.245 0.000 1.048 105 V CA 0.250 62.330 62.300 -0.367 0.000 0.997 105 V CB 0.649 32.239 31.823 -0.389 0.000 0.987 105 V HN 0.527 nan 8.190 nan 0.000 0.477 106 F N 1.369 121.167 119.950 -0.254 0.000 2.740 106 F HA 0.386 4.917 4.527 0.006 0.000 0.304 106 F C 1.132 176.852 175.800 -0.133 0.000 1.098 106 F CA 0.148 58.060 58.000 -0.147 0.000 1.258 106 F CB 0.832 39.769 39.000 -0.106 0.000 1.061 106 F HN 0.408 nan 8.300 nan 0.000 0.598 107 E N -0.473 119.715 120.200 -0.021 0.000 2.372 107 E HA 0.381 4.734 4.350 0.004 0.000 0.279 107 E C -1.308 175.252 176.600 -0.067 0.000 0.946 107 E CA -0.253 56.120 56.400 -0.045 0.000 0.769 107 E CB 2.626 32.309 29.700 -0.029 0.000 1.230 107 E HN -0.199 nan 8.360 nan 0.000 0.442 108 T N 2.102 116.629 114.554 -0.045 0.000 2.916 108 T HA 0.585 4.938 4.350 0.004 0.000 0.298 108 T C -0.576 174.133 174.700 0.015 0.000 1.031 108 T CA -0.571 61.524 62.100 -0.008 0.000 0.993 108 T CB 0.943 69.793 68.868 -0.030 0.000 1.045 108 T HN 0.219 nan 8.240 nan 0.000 0.454 109 L N 2.532 123.796 121.223 0.068 0.000 2.409 109 L HA 0.698 5.041 4.340 0.004 0.000 0.272 109 L C -0.790 176.147 176.870 0.113 0.000 0.980 109 L CA -1.072 53.804 54.840 0.061 0.000 0.826 109 L CB 2.085 44.143 42.059 -0.002 0.000 1.268 109 L HN 0.366 nan 8.230 nan 0.000 0.407 110 V N 1.950 121.914 119.914 0.084 0.000 2.435 110 V HA 0.906 5.029 4.120 0.004 0.000 0.290 110 V C 0.346 176.524 176.094 0.140 0.000 1.030 110 V CA -0.271 62.096 62.300 0.111 0.000 0.881 110 V CB 1.649 33.526 31.823 0.091 0.000 0.983 110 V HN 0.889 nan 8.190 nan 0.000 0.445 111 G N 2.414 111.326 108.800 0.185 0.000 2.692 111 G HA2 0.629 4.592 3.960 0.004 0.000 0.291 111 G HA3 0.629 4.592 3.960 0.004 0.000 0.291 111 G C -2.068 173.013 174.900 0.302 0.000 1.423 111 G CA -0.571 44.669 45.100 0.233 0.000 0.843 111 G HN 0.652 nan 8.290 nan 0.000 0.486 112 V N 0.105 120.179 119.914 0.266 0.000 2.638 112 V HA 0.658 4.781 4.120 0.004 0.000 0.306 112 V C 0.242 176.441 176.094 0.175 0.000 1.052 112 V CA -0.464 61.871 62.300 0.057 0.000 0.885 112 V CB 2.064 33.733 31.823 -0.257 0.000 0.999 112 V HN 0.895 nan 8.190 nan 0.000 0.424 113 T N 7.280 121.882 114.554 0.079 0.000 2.902 113 T HA 0.258 4.611 4.350 0.004 0.000 0.301 113 T C -0.240 174.460 174.700 -0.000 0.000 1.012 113 T CA 0.458 62.571 62.100 0.020 0.000 1.151 113 T CB -0.008 68.815 68.868 -0.075 0.000 0.946 113 T HN 0.678 nan 8.240 nan 0.000 0.542 114 K N 3.308 123.731 120.400 0.039 0.000 2.444 114 K HA 0.535 4.858 4.320 0.004 0.000 0.252 114 K C -2.431 174.145 176.600 -0.039 0.000 0.993 114 K CA -1.989 54.239 56.287 -0.100 0.000 0.847 114 K CB 1.257 33.514 32.500 -0.404 0.000 1.340 114 K HN 0.317 nan 8.250 nan 0.000 0.446 115 P HA 0.123 nan 4.420 nan 0.000 0.273 115 P C -0.442 176.853 177.300 -0.009 0.000 1.250 115 P CA -0.393 62.693 63.100 -0.023 0.000 0.793 115 P CB 0.413 32.093 31.700 -0.032 0.000 1.011 116 L N 2.207 123.440 121.223 0.017 0.000 2.513 116 L HA -0.004 4.338 4.340 0.004 0.000 0.272 116 L C 1.563 178.420 176.870 -0.022 0.000 1.187 116 L CA 0.153 55.015 54.840 0.038 0.000 0.895 116 L CB -0.202 41.890 42.059 0.055 0.000 1.147 116 L HN 0.328 nan 8.230 nan 0.000 0.483 117 N N 1.805 120.471 118.700 -0.057 0.000 2.409 117 N HA -0.037 4.706 4.740 0.004 0.000 0.174 117 N C 0.685 175.908 175.510 -0.478 0.000 1.037 117 N CA 1.034 53.900 53.050 -0.307 0.000 0.898 117 N CB 0.325 38.552 38.487 -0.433 0.000 1.010 117 N HN 0.553 nan 8.380 nan 0.000 0.445 118 Y N -0.101 120.244 120.300 0.075 0.000 3.011 118 Y HA 0.345 4.898 4.550 0.004 0.000 0.231 118 Y C 0.799 176.728 175.900 0.049 0.000 0.983 118 Y CA -0.334 57.800 58.100 0.057 0.000 1.429 118 Y CB 0.254 38.750 38.460 0.060 0.000 1.491 118 Y HN -0.186 nan 8.280 nan 0.000 0.444 119 I N 2.492 123.204 120.570 0.237 0.000 3.078 119 I HA 0.123 4.296 4.170 0.004 0.000 0.296 119 I C 0.641 176.820 176.117 0.104 0.000 1.195 119 I CA -0.205 61.185 61.300 0.151 0.000 1.542 119 I CB -2.201 35.885 38.000 0.143 0.000 1.414 119 I HN 0.127 nan 8.210 nan 0.000 0.598 120 S N 1.106 116.857 115.700 0.085 0.000 2.686 120 S HA 0.302 4.775 4.470 0.004 0.000 0.270 120 S C 1.233 175.862 174.600 0.049 0.000 1.194 120 S CA -0.542 57.691 58.200 0.055 0.000 0.990 120 S CB 1.982 65.203 63.200 0.034 0.000 1.029 120 S HN 0.430 nan 8.310 nan 0.000 0.560 121 K N -0.048 120.374 120.400 0.037 0.000 2.062 121 K HA -0.102 4.220 4.320 0.004 0.000 0.205 121 K C 1.235 177.852 176.600 0.029 0.000 1.051 121 K CA 1.414 57.720 56.287 0.033 0.000 0.941 121 K CB -0.389 32.127 32.500 0.027 0.000 0.719 121 K HN 0.608 nan 8.250 nan 0.000 0.440 122 D N 0.604 121.019 120.400 0.024 0.000 2.117 122 D HA -0.114 4.528 4.640 0.004 0.000 0.197 122 D C 1.570 177.885 176.300 0.025 0.000 0.987 122 D CA 1.289 55.301 54.000 0.020 0.000 0.829 122 D CB 0.239 41.047 40.800 0.013 0.000 0.961 122 D HN 0.199 nan 8.370 nan 0.000 0.460 123 K N -0.967 119.453 120.400 0.034 0.000 2.276 123 K HA 0.128 4.450 4.320 0.004 0.000 0.198 123 K C 0.388 177.020 176.600 0.053 0.000 1.052 123 K CA 0.148 56.461 56.287 0.044 0.000 0.984 123 K CB 0.726 33.260 32.500 0.057 0.000 0.836 123 K HN -0.184 nan 8.250 nan 0.000 0.490 124 S N 0.995 116.729 115.700 0.057 0.000 2.293 124 S HA 0.230 4.703 4.470 0.004 0.000 0.154 124 S C -2.349 172.281 174.600 0.049 0.000 1.602 124 S CA -1.489 56.745 58.200 0.057 0.000 1.260 124 S CB 0.697 63.942 63.200 0.075 0.000 1.270 124 S HN -0.075 nan 8.310 nan 0.000 0.416 125 P HA -0.032 nan 4.420 nan 0.000 0.215 125 P C 1.707 179.028 177.300 0.035 0.000 1.157 125 P CA 1.505 64.625 63.100 0.034 0.000 0.868 125 P CB -0.246 31.470 31.700 0.027 0.000 0.788 126 G N 0.621 109.441 108.800 0.032 0.000 2.480 126 G HA2 -0.229 3.733 3.960 0.004 0.000 0.216 126 G HA3 -0.229 3.733 3.960 0.004 0.000 0.216 126 G C 1.736 176.658 174.900 0.036 0.000 1.200 126 G CA 0.723 45.841 45.100 0.030 0.000 0.782 126 G HN 0.222 nan 8.290 nan 0.000 0.554 127 L N 0.627 121.875 121.223 0.043 0.000 2.141 127 L HA -0.076 4.267 4.340 0.004 0.000 0.209 127 L C 2.702 179.607 176.870 0.058 0.000 1.094 127 L CA 0.809 55.679 54.840 0.051 0.000 0.763 127 L CB -0.353 41.742 42.059 0.061 0.000 0.908 127 L HN 0.326 nan 8.230 nan 0.000 0.437 128 N N 0.431 119.165 118.700 0.057 0.000 2.120 128 N HA -0.218 4.524 4.740 0.004 0.000 0.188 128 N C 1.858 177.398 175.510 0.051 0.000 1.024 128 N CA 1.429 54.513 53.050 0.058 0.000 0.852 128 N CB 0.149 38.668 38.487 0.053 0.000 1.003 128 N HN 0.332 nan 8.380 nan 0.000 0.424 129 A N 0.823 123.668 122.820 0.042 0.000 1.849 129 A HA -0.091 4.231 4.320 0.004 0.000 0.217 129 A C 2.371 179.978 177.584 0.039 0.000 1.202 129 A CA 2.267 54.326 52.037 0.037 0.000 0.629 129 A CB -1.676 17.342 19.000 0.030 0.000 0.834 129 A HN 0.477 nan 8.150 nan 0.000 0.447 130 G N 0.063 108.886 108.800 0.039 0.000 2.586 130 G HA2 -0.279 3.684 3.960 0.004 0.000 0.218 130 G HA3 -0.279 3.684 3.960 0.004 0.000 0.218 130 G C 1.488 176.418 174.900 0.050 0.000 1.216 130 G CA 1.768 46.892 45.100 0.039 0.000 0.786 130 G HN 0.820 nan 8.290 nan 0.000 0.583 131 L N 1.744 123.004 121.223 0.062 0.000 1.952 131 L HA -0.245 4.097 4.340 0.004 0.000 0.231 131 L C 3.031 179.943 176.870 0.071 0.000 1.088 131 L CA 3.823 58.708 54.840 0.076 0.000 0.802 131 L CB -1.338 40.773 42.059 0.087 0.000 0.903 131 L HN 0.416 nan 8.230 nan 0.000 0.439 132 S N -0.902 114.836 115.700 0.064 0.000 2.440 132 S HA -0.112 4.361 4.470 0.004 0.000 0.240 132 S C 1.083 175.715 174.600 0.052 0.000 1.014 132 S CA 0.739 58.974 58.200 0.058 0.000 0.980 132 S CB -1.272 61.958 63.200 0.051 0.000 0.775 132 S HN 0.797 nan 8.310 nan 0.000 0.499 133 S N 0.710 116.438 115.700 0.047 0.000 2.328 133 S HA 0.826 5.299 4.470 0.004 0.000 0.204 133 S C -0.408 174.215 174.600 0.038 0.000 1.475 133 S CA -0.199 58.025 58.200 0.040 0.000 1.148 133 S CB 0.440 63.659 63.200 0.032 0.000 1.077 133 S HN 1.131 nan 8.310 nan 0.000 0.479 134 A N 1.354 124.202 122.820 0.047 0.000 2.586 134 A HA 0.747 5.069 4.320 0.004 0.000 0.296 134 A C -0.510 177.114 177.584 0.068 0.000 1.040 134 A CA -0.494 51.569 52.037 0.043 0.000 0.701 134 A CB 1.033 20.051 19.000 0.030 0.000 1.277 134 A HN 0.868 nan 8.150 nan 0.000 0.413 135 T N -0.038 114.557 114.554 0.069 0.000 2.893 135 T HA 0.576 4.929 4.350 0.004 0.000 0.291 135 T C -0.749 174.028 174.700 0.128 0.000 1.028 135 T CA -0.339 61.824 62.100 0.105 0.000 0.995 135 T CB 0.898 69.816 68.868 0.084 0.000 1.051 135 T HN 1.189 nan 8.240 nan 0.000 0.470 136 Y N 3.736 124.072 120.300 0.061 0.000 2.729 136 Y HA 0.365 4.917 4.550 0.003 0.000 0.331 136 Y C 0.295 176.226 175.900 0.050 0.000 1.208 136 Y CA 0.645 58.784 58.100 0.065 0.000 1.521 136 Y CB 0.149 38.656 38.460 0.077 0.000 1.233 136 Y HN 0.710 nan 8.280 nan 0.000 0.539 137 S N 3.600 119.127 115.700 -0.287 0.000 2.766 137 S HA 0.877 5.349 4.470 0.004 0.000 0.307 137 S C -0.016 174.342 174.600 -0.403 0.000 1.121 137 S CA -0.315 57.770 58.200 -0.192 0.000 0.980 137 S CB 1.378 64.501 63.200 -0.129 0.000 1.159 137 S HN 1.357 nan 8.310 nan 0.000 0.546 138 G N 1.199 109.908 108.800 -0.152 0.000 2.746 138 G HA2 -0.043 3.919 3.960 0.004 0.000 0.685 138 G HA3 -0.043 3.919 3.960 0.004 0.000 0.685 138 G C -3.436 171.507 174.900 0.071 0.000 1.350 138 G CA -1.212 43.811 45.100 -0.128 0.000 0.837 138 G HN 0.578 nan 8.290 nan 0.000 0.564 139 P HA 0.501 nan 4.420 nan 0.000 0.271 139 P C 0.438 177.867 177.300 0.214 0.000 1.218 139 P CA 0.508 63.684 63.100 0.128 0.000 0.780 139 P CB 0.666 32.414 31.700 0.079 0.000 0.901 140 A N 5.019 127.921 122.820 0.137 0.000 2.583 140 A HA 0.119 4.441 4.320 0.004 0.000 0.249 140 A C -1.642 175.969 177.584 0.045 0.000 1.035 140 A CA -0.542 51.541 52.037 0.077 0.000 0.777 140 A CB -1.409 17.604 19.000 0.021 0.000 0.942 140 A HN 0.439 nan 8.150 nan 0.000 0.516 141 P HA 0.124 nan 4.420 nan 0.000 0.267 141 P C 0.159 177.388 177.300 -0.119 0.000 1.209 141 P CA 0.022 63.124 63.100 0.002 0.000 0.763 141 P CB 0.856 32.533 31.700 -0.038 0.000 0.816 142 R N 1.865 122.220 120.500 -0.242 0.000 2.189 142 R HA 0.081 4.423 4.340 0.004 0.000 0.203 142 R C 0.190 176.091 176.300 -0.664 0.000 1.012 142 R CA 0.734 56.508 56.100 -0.544 0.000 1.015 142 R CB 0.033 29.834 30.300 -0.831 0.000 0.938 142 R HN 0.515 nan 8.270 nan 0.000 0.472 143 Y N -0.588 119.663 120.300 -0.083 0.000 2.360 143 Y HA 0.360 4.913 4.550 0.004 0.000 0.337 143 Y C -0.009 175.794 175.900 -0.161 0.000 1.039 143 Y CA -1.061 56.970 58.100 -0.114 0.000 1.109 143 Y CB 1.528 39.907 38.460 -0.134 0.000 1.201 143 Y HN -0.325 nan 8.280 nan 0.000 0.458 144 V N 5.345 125.247 119.914 -0.021 0.000 2.532 144 V HA 0.608 4.730 4.120 0.004 0.000 0.295 144 V C -0.857 175.119 176.094 -0.196 0.000 1.041 144 V CA -0.718 61.463 62.300 -0.198 0.000 0.926 144 V CB 1.060 32.658 31.823 -0.375 0.000 0.992 144 V HN 0.603 nan 8.190 nan 0.000 0.457 145 I N 6.343 126.729 120.570 -0.307 0.000 2.545 145 I HA 0.535 4.708 4.170 0.004 0.000 0.292 145 I C -0.717 175.284 176.117 -0.193 0.000 1.040 145 I CA -0.692 60.457 61.300 -0.252 0.000 1.068 145 I CB 1.707 39.479 38.000 -0.381 0.000 1.251 145 I HN 0.276 nan 8.210 nan 0.000 0.424 146 V N 6.890 126.673 119.914 -0.219 0.000 2.525 146 V HA 0.522 4.644 4.120 0.004 0.000 0.299 146 V C -0.298 175.642 176.094 -0.258 0.000 1.034 146 V CA -0.351 61.775 62.300 -0.291 0.000 0.863 146 V CB 2.560 34.094 31.823 -0.481 0.000 0.999 146 V HN 0.508 nan 8.190 nan 0.000 0.423 147 I N 7.325 127.779 120.570 -0.192 0.000 2.468 147 I HA 0.406 4.579 4.170 0.004 0.000 0.284 147 I C -2.594 173.435 176.117 -0.146 0.000 1.038 147 I CA -1.913 59.291 61.300 -0.161 0.000 1.083 147 I CB 2.923 40.849 38.000 -0.124 0.000 1.223 147 I HN 0.398 nan 8.210 nan 0.000 0.443 148 P HA 0.244 nan 4.420 nan 0.000 0.280 148 P C -0.813 176.500 177.300 0.022 0.000 1.244 148 P CA -0.252 62.813 63.100 -0.059 0.000 0.784 148 P CB 1.441 33.103 31.700 -0.062 0.000 0.913 149 V N 3.782 123.775 119.914 0.131 0.000 2.638 149 V HA 0.521 4.643 4.120 0.004 0.000 0.306 149 V C -0.003 176.290 176.094 0.331 0.000 1.052 149 V CA -0.516 61.921 62.300 0.229 0.000 0.885 149 V CB 2.010 33.980 31.823 0.245 0.000 0.999 149 V HN 0.507 nan 8.190 nan 0.000 0.424 150 K N 3.758 124.325 120.400 0.278 0.000 2.468 150 K HA 0.653 4.976 4.320 0.004 0.000 0.252 150 K C -1.200 175.572 176.600 0.286 0.000 0.932 150 K CA -0.764 55.682 56.287 0.265 0.000 0.794 150 K CB 2.210 34.815 32.500 0.174 0.000 1.241 150 K HN 0.644 nan 8.250 nan 0.000 0.428 151 K N 1.951 122.531 120.400 0.300 0.000 2.208 151 K HA 0.253 4.576 4.320 0.004 0.000 0.247 151 K C -0.288 176.461 176.600 0.250 0.000 0.953 151 K CA -1.113 55.245 56.287 0.120 0.000 0.837 151 K CB 1.144 33.421 32.500 -0.372 0.000 1.131 151 K HN 0.777 nan 8.250 nan 0.000 0.431 152 N N 0.358 119.194 118.700 0.228 0.000 2.317 152 N HA 0.040 4.783 4.740 0.004 0.000 0.245 152 N C 0.631 176.376 175.510 0.393 0.000 1.294 152 N CA 0.102 53.326 53.050 0.291 0.000 0.924 152 N CB 0.264 38.888 38.487 0.230 0.000 1.186 152 N HN 0.536 nan 8.380 nan 0.000 0.495 153 A N -0.570 122.454 122.820 0.339 0.000 1.969 153 A HA -0.143 4.180 4.320 0.004 0.000 0.218 153 A C 1.884 179.641 177.584 0.289 0.000 1.169 153 A CA 1.004 53.249 52.037 0.347 0.000 0.635 153 A CB -0.727 18.408 19.000 0.225 0.000 0.810 153 A HN 0.732 nan 8.150 nan 0.000 0.445 154 E N -0.627 119.731 120.200 0.263 0.000 2.070 154 E HA -0.227 4.126 4.350 0.004 0.000 0.197 154 E C 1.795 178.487 176.600 0.155 0.000 1.004 154 E CA 1.235 57.781 56.400 0.243 0.000 0.805 154 E CB -0.446 29.458 29.700 0.340 0.000 0.744 154 E HN 0.897 nan 8.360 nan 0.000 0.451 155 W N 0.367 121.602 121.300 -0.108 0.000 2.332 155 W HA -0.234 4.429 4.660 0.005 0.000 0.321 155 W C 1.753 178.075 176.519 -0.328 0.000 1.219 155 W CA 1.305 58.324 57.345 -0.543 0.000 1.277 155 W CB -1.015 28.014 29.460 -0.719 0.000 1.161 155 W HN 0.118 nan 8.180 nan 0.000 0.476 156 W N 0.898 122.273 121.300 0.125 0.000 2.364 156 W HA -0.206 4.457 4.660 0.004 0.000 0.281 156 W C 1.945 178.407 176.519 -0.095 0.000 1.219 156 W CA 1.251 58.604 57.345 0.014 0.000 1.220 156 W CB -0.920 28.630 29.460 0.151 0.000 1.127 156 W HN -0.042 nan 8.180 nan 0.000 0.556 157 N N -0.491 118.277 118.700 0.114 0.000 2.467 157 N HA 0.035 4.777 4.740 0.004 0.000 0.184 157 N C 0.505 175.976 175.510 -0.066 0.000 1.106 157 N CA 0.466 53.542 53.050 0.043 0.000 0.892 157 N CB -0.148 38.382 38.487 0.070 0.000 0.969 157 N HN -0.020 nan 8.380 nan 0.000 0.454 158 M N 0.507 119.981 119.600 -0.209 0.000 2.245 158 M HA 0.079 4.561 4.480 0.004 0.000 0.330 158 M C 0.721 176.878 176.300 -0.238 0.000 1.098 158 M CA -0.238 54.898 55.300 -0.274 0.000 1.172 158 M CB 0.629 32.924 32.600 -0.507 0.000 1.467 158 M HN 0.084 nan 8.290 nan 0.000 0.454 159 S N 1.629 117.227 115.700 -0.170 0.000 2.579 159 S HA 0.150 4.622 4.470 0.004 0.000 0.275 159 S C -2.103 172.416 174.600 -0.135 0.000 1.345 159 S CA -1.132 56.999 58.200 -0.115 0.000 1.031 159 S CB 0.250 63.404 63.200 -0.076 0.000 0.892 159 S HN 0.450 nan 8.310 nan 0.000 0.529 160 P HA -0.098 nan 4.420 nan 0.000 0.216 160 P C 1.019 178.321 177.300 0.003 0.000 1.150 160 P CA 1.263 64.363 63.100 0.000 0.000 0.837 160 P CB -0.017 31.694 31.700 0.018 0.000 0.786 161 E N -0.207 119.977 120.200 -0.027 0.000 2.110 161 E HA -0.187 4.166 4.350 0.004 0.000 0.193 161 E C 1.909 178.465 176.600 -0.073 0.000 0.988 161 E CA 1.220 57.604 56.400 -0.028 0.000 0.804 161 E CB -0.628 29.057 29.700 -0.025 0.000 0.745 161 E HN 0.449 nan 8.360 nan 0.000 0.458 162 E N 0.284 120.405 120.200 -0.132 0.000 2.072 162 E HA -0.073 4.279 4.350 0.004 0.000 0.190 162 E C 2.127 178.547 176.600 -0.300 0.000 0.982 162 E CA 0.653 56.942 56.400 -0.185 0.000 0.803 162 E CB -0.071 29.508 29.700 -0.202 0.000 0.755 162 E HN 0.155 nan 8.360 nan 0.000 0.453 163 R N 0.554 120.777 120.500 -0.462 0.000 2.096 163 R HA -0.121 4.221 4.340 0.004 0.000 0.235 163 R C 2.458 178.456 176.300 -0.503 0.000 1.127 163 R CA 0.730 56.376 56.100 -0.756 0.000 0.968 163 R CB -0.416 29.254 30.300 -1.050 0.000 0.861 163 R HN 0.106 nan 8.270 nan 0.000 0.440 164 L N 1.969 123.064 121.223 -0.212 0.000 2.012 164 L HA -0.218 4.124 4.340 0.004 0.000 0.210 164 L C 2.251 179.059 176.870 -0.103 0.000 1.073 164 L CA 1.897 56.688 54.840 -0.081 0.000 0.748 164 L CB -0.459 41.671 42.059 0.119 0.000 0.891 164 L HN 0.023 nan 8.230 nan 0.000 0.431 165 K N -1.161 119.188 120.400 -0.085 0.000 2.211 165 K HA -0.193 4.129 4.320 0.004 0.000 0.204 165 K C 1.844 178.418 176.600 -0.043 0.000 1.047 165 K CA 1.365 57.623 56.287 -0.048 0.000 0.935 165 K CB 0.022 32.497 32.500 -0.042 0.000 0.728 165 K HN 0.337 nan 8.250 nan 0.000 0.452 166 E N 0.169 120.326 120.200 -0.072 0.000 2.076 166 E HA -0.073 4.280 4.350 0.004 0.000 0.190 166 E C 1.824 178.426 176.600 0.003 0.000 0.979 166 E CA 0.848 57.251 56.400 0.006 0.000 0.807 166 E CB -0.014 29.752 29.700 0.110 0.000 0.761 166 E HN 0.323 nan 8.360 nan 0.000 0.454 167 M N 0.461 120.000 119.600 -0.102 0.000 2.476 167 M HA -0.004 4.479 4.480 0.004 0.000 0.262 167 M C 1.584 177.890 176.300 0.010 0.000 1.079 167 M CA 0.842 56.067 55.300 -0.125 0.000 1.104 167 M CB -0.574 31.796 32.600 -0.383 0.000 1.409 167 M HN 0.100 nan 8.290 nan 0.000 0.467 168 E N -0.329 119.877 120.200 0.010 0.000 2.158 168 E HA -0.067 4.285 4.350 0.004 0.000 0.191 168 E C 2.074 178.709 176.600 0.058 0.000 0.982 168 E CA 0.728 57.155 56.400 0.046 0.000 0.823 168 E CB 0.200 29.919 29.700 0.032 0.000 0.766 168 E HN 0.222 nan 8.360 nan 0.000 0.468 169 V N 0.684 120.629 119.914 0.052 0.000 2.548 169 V HA -0.223 3.899 4.120 0.004 0.000 0.249 169 V C 2.147 178.290 176.094 0.082 0.000 1.055 169 V CA 1.976 64.307 62.300 0.052 0.000 1.065 169 V CB -0.499 31.346 31.823 0.037 0.000 0.681 169 V HN 0.341 nan 8.190 nan 0.000 0.462 170 H N 0.547 119.612 119.070 -0.009 0.000 2.321 170 H HA -0.160 4.399 4.556 0.005 0.000 0.300 170 H C 2.353 177.692 175.328 0.019 0.000 1.087 170 H CA 2.286 58.333 56.048 -0.003 0.000 1.319 170 H CB -0.100 29.648 29.762 -0.023 0.000 1.379 170 H HN 0.337 nan 8.280 nan 0.000 0.501 171 T N -0.311 114.367 114.554 0.207 0.000 2.746 171 T HA -0.169 4.184 4.350 0.004 0.000 0.267 171 T C 1.900 176.634 174.700 0.057 0.000 1.039 171 T CA 1.657 63.844 62.100 0.145 0.000 1.142 171 T CB -0.507 68.456 68.868 0.159 0.000 0.866 171 T HN 0.473 nan 8.240 nan 0.000 0.444 172 T N 2.658 117.239 114.554 0.045 0.000 2.580 172 T HA -0.110 4.243 4.350 0.004 0.000 0.265 172 T C -0.373 174.337 174.700 0.017 0.000 1.063 172 T CA 1.668 63.785 62.100 0.028 0.000 1.170 172 T CB -1.356 67.525 68.868 0.022 0.000 0.863 172 T HN 0.423 nan 8.240 nan 0.000 0.418 173 P HA -0.042 nan 4.420 nan 0.000 0.225 173 P C 1.431 178.782 177.300 0.085 0.000 1.148 173 P CA 1.261 64.377 63.100 0.027 0.000 0.779 173 P CB -0.458 31.252 31.700 0.016 0.000 0.780 174 T N -3.235 111.354 114.554 0.058 0.000 3.043 174 T HA 0.067 4.419 4.350 0.004 0.000 0.263 174 T C 1.997 176.788 174.700 0.152 0.000 1.094 174 T CA 0.109 62.285 62.100 0.127 0.000 1.127 174 T CB -1.056 67.811 68.868 -0.001 0.000 0.905 174 T HN -0.002 nan 8.240 nan 0.000 0.490 175 L N 1.000 122.267 121.223 0.074 0.000 2.081 175 L HA -0.108 4.234 4.340 0.004 0.000 0.212 175 L C 3.213 180.086 176.870 0.005 0.000 1.080 175 L CA 1.514 56.383 54.840 0.048 0.000 0.754 175 L CB -0.748 41.328 42.059 0.027 0.000 0.893 175 L HN 0.426 nan 8.230 nan 0.000 0.433 176 A N -1.041 121.732 122.820 -0.078 0.000 2.067 176 A HA -0.171 4.152 4.320 0.004 0.000 0.219 176 A C 1.606 179.015 177.584 -0.292 0.000 1.158 176 A CA 0.967 52.867 52.037 -0.228 0.000 0.661 176 A CB -0.601 18.174 19.000 -0.375 0.000 0.801 176 A HN 0.486 nan 8.150 nan 0.000 0.452 177 Y N -0.359 119.932 120.300 -0.015 0.000 2.462 177 Y HA 0.254 4.806 4.550 0.003 0.000 0.293 177 Y C 1.567 177.492 175.900 0.042 0.000 1.195 177 Y CA -0.239 57.861 58.100 -0.001 0.000 1.276 177 Y CB -0.411 38.037 38.460 -0.021 0.000 1.082 177 Y HN 0.167 nan 8.280 nan 0.000 0.514 178 L N -0.233 121.070 121.223 0.133 0.000 2.187 178 L HA -0.195 4.148 4.340 0.004 0.000 0.213 178 L C 2.010 178.943 176.870 0.106 0.000 1.100 178 L CA 1.092 56.013 54.840 0.134 0.000 0.765 178 L CB -0.348 41.769 42.059 0.097 0.000 0.904 178 L HN 0.316 nan 8.230 nan 0.000 0.437 179 V N -4.962 114.959 119.914 0.011 0.000 3.541 179 V HA 0.066 4.189 4.120 0.004 0.000 0.267 179 V C 1.543 177.462 176.094 -0.293 0.000 1.213 179 V CA 0.992 63.220 62.300 -0.120 0.000 1.149 179 V CB -0.282 31.467 31.823 -0.124 0.000 0.822 179 V HN 0.338 nan 8.190 nan 0.000 0.462 180 N N -0.268 118.397 118.700 -0.058 0.000 2.516 180 N HA 0.262 5.004 4.740 0.004 0.000 0.197 180 N C 0.019 175.688 175.510 0.265 0.000 1.064 180 N CA 0.571 53.630 53.050 0.014 0.000 0.866 180 N CB 1.413 40.003 38.487 0.171 0.000 1.255 180 N HN 0.368 nan 8.380 nan 0.000 0.447 181 V N 1.407 121.556 119.914 0.391 0.000 2.638 181 V HA 0.363 4.486 4.120 0.004 0.000 0.306 181 V C -0.659 175.698 176.094 0.438 0.000 1.052 181 V CA -0.913 61.639 62.300 0.419 0.000 0.885 181 V CB 2.397 34.416 31.823 0.328 0.000 0.999 181 V HN -0.059 nan 8.190 nan 0.000 0.424 182 K N 4.486 125.081 120.400 0.324 0.000 2.156 182 K HA 0.691 5.014 4.320 0.004 0.000 0.271 182 K C -0.273 176.515 176.600 0.313 0.000 0.995 182 K CA -0.666 55.759 56.287 0.230 0.000 0.890 182 K CB 1.468 33.986 32.500 0.029 0.000 1.073 182 K HN 0.757 nan 8.250 nan 0.000 0.454 183 R N 1.272 121.942 120.500 0.283 0.000 2.740 183 R HA 0.537 4.880 4.340 0.004 0.000 0.282 183 R C -1.108 175.253 176.300 0.103 0.000 0.969 183 R CA -1.157 55.065 56.100 0.203 0.000 0.918 183 R CB 1.810 32.302 30.300 0.320 0.000 1.175 183 R HN 0.371 nan 8.270 nan 0.000 0.464 184 K N 1.977 122.383 120.400 0.010 0.000 2.498 184 K HA 0.412 4.734 4.320 0.004 0.000 0.254 184 K C -1.901 174.637 176.600 -0.102 0.000 0.933 184 K CA -1.006 55.271 56.287 -0.016 0.000 0.806 184 K CB 2.071 34.576 32.500 0.009 0.000 1.301 184 K HN 0.520 nan 8.250 nan 0.000 0.432 185 L N 4.429 125.555 121.223 -0.162 0.000 2.343 185 L HA 0.467 4.810 4.340 0.004 0.000 0.278 185 L C -1.817 174.935 176.870 -0.196 0.000 0.996 185 L CA -0.220 54.544 54.840 -0.126 0.000 0.831 185 L CB 0.728 42.725 42.059 -0.103 0.000 1.232 185 L HN 0.566 nan 8.230 nan 0.000 0.413 186 Y N 2.939 123.256 120.300 0.028 0.000 2.419 186 Y HA 0.527 5.079 4.550 0.004 0.000 0.328 186 Y C -0.171 175.741 175.900 0.021 0.000 1.162 186 Y CA -0.315 57.840 58.100 0.092 0.000 1.174 186 Y CB 1.228 39.783 38.460 0.158 0.000 1.228 186 Y HN 0.561 nan 8.280 nan 0.000 0.473 187 H N -0.576 118.675 119.070 0.300 0.000 2.457 187 H HA 0.427 4.986 4.556 0.005 0.000 0.335 187 H C -0.108 175.278 175.328 0.098 0.000 1.115 187 H CA -0.420 55.748 56.048 0.201 0.000 1.219 187 H CB 1.769 31.627 29.762 0.161 0.000 1.471 187 H HN 0.626 nan 8.280 nan 0.000 0.491 188 S N 0.366 116.115 115.700 0.083 0.000 2.679 188 S HA 0.039 4.512 4.470 0.004 0.000 0.258 188 S C 0.085 174.668 174.600 -0.028 0.000 1.068 188 S CA -0.253 57.969 58.200 0.037 0.000 1.115 188 S CB 0.559 63.773 63.200 0.023 0.000 1.078 188 S HN 0.647 nan 8.310 nan 0.000 0.603 189 T N 2.444 116.934 114.554 -0.107 0.000 2.822 189 T HA 0.374 4.727 4.350 0.004 0.000 0.288 189 T C 1.378 176.019 174.700 -0.098 0.000 0.991 189 T CA 1.166 63.177 62.100 -0.149 0.000 1.176 189 T CB 0.259 68.952 68.868 -0.292 0.000 0.951 189 T HN 0.594 nan 8.240 nan 0.000 0.526 190 G N 2.519 111.275 108.800 -0.072 0.000 2.217 190 G HA2 -0.247 3.716 3.960 0.004 0.000 0.246 190 G HA3 -0.247 3.716 3.960 0.004 0.000 0.246 190 G C 0.718 175.613 174.900 -0.008 0.000 0.990 190 G CA 0.264 45.337 45.100 -0.045 0.000 0.627 190 G HN 0.650 nan 8.290 nan 0.000 0.522 191 L N -0.753 120.477 121.223 0.012 0.000 2.575 191 L HA 0.472 4.815 4.340 0.004 0.000 0.228 191 L C 0.834 177.724 176.870 0.033 0.000 1.075 191 L CA 0.642 55.508 54.840 0.044 0.000 0.867 191 L CB 0.402 42.520 42.059 0.097 0.000 1.097 191 L HN 0.239 nan 8.230 nan 0.000 0.485 192 D N -2.058 118.353 120.400 0.018 0.000 2.779 192 D HA 0.132 4.775 4.640 0.004 0.000 0.331 192 D C -1.116 175.185 176.300 0.000 0.000 1.331 192 D CA -0.543 53.464 54.000 0.011 0.000 0.866 192 D CB 1.286 42.099 40.800 0.022 0.000 1.409 192 D HN -0.206 nan 8.370 nan 0.000 0.486 193 D N 0.648 121.048 120.400 0.001 0.000 3.032 193 D HA 0.205 4.847 4.640 0.004 0.000 0.241 193 D C -0.452 175.853 176.300 0.009 0.000 1.196 193 D CA 0.610 54.612 54.000 0.004 0.000 0.927 193 D CB 0.078 40.880 40.800 0.004 0.000 1.129 193 D HN 0.133 nan 8.370 nan 0.000 0.458 194 T N -1.191 113.364 114.554 0.001 0.000 2.830 194 T HA 0.065 4.418 4.350 0.004 0.000 0.322 194 T C 0.019 174.687 174.700 -0.053 0.000 1.501 194 T CA -0.621 61.483 62.100 0.006 0.000 1.036 194 T CB 1.764 70.641 68.868 0.014 0.000 1.379 194 T HN -0.245 nan 8.240 nan 0.000 0.493 195 D N 0.701 121.042 120.400 -0.098 0.000 2.162 195 D HA 0.207 4.850 4.640 0.004 0.000 0.203 195 D C 0.110 175.920 176.300 -0.817 0.000 0.967 195 D CA 1.399 55.123 54.000 -0.460 0.000 0.840 195 D CB 0.175 40.703 40.800 -0.454 0.000 0.972 195 D HN 0.434 nan 8.370 nan 0.000 0.482 196 F N -0.540 119.473 119.950 0.105 0.000 2.613 196 F HA 0.470 4.999 4.527 0.004 0.000 0.310 196 F C -0.365 175.430 175.800 -0.008 0.000 1.085 196 F CA -1.059 56.957 58.000 0.027 0.000 0.945 196 F CB 1.627 40.618 39.000 -0.015 0.000 1.298 196 F HN -0.396 nan 8.300 nan 0.000 0.455 197 I N 1.565 122.231 120.570 0.159 0.000 2.378 197 I HA 0.476 4.648 4.170 0.004 0.000 0.291 197 I C -0.296 175.823 176.117 0.004 0.000 0.992 197 I CA -0.473 60.812 61.300 -0.025 0.000 1.154 197 I CB 2.028 39.907 38.000 -0.201 0.000 1.315 197 I HN 0.684 nan 8.210 nan 0.000 0.448 198 T N 2.373 116.860 114.554 -0.113 0.000 2.895 198 T HA 0.572 4.925 4.350 0.004 0.000 0.283 198 T C -0.985 173.504 174.700 -0.351 0.000 1.014 198 T CA -0.766 61.208 62.100 -0.210 0.000 1.037 198 T CB 1.664 70.428 68.868 -0.173 0.000 1.006 198 T HN 0.433 nan 8.240 nan 0.000 0.468 199 Y N 2.046 121.947 120.300 -0.665 0.000 2.373 199 Y HA 0.654 5.208 4.550 0.006 0.000 0.336 199 Y C -2.189 173.307 175.900 -0.673 0.000 0.979 199 Y CA -1.770 56.074 58.100 -0.427 0.000 1.080 199 Y CB 1.360 39.859 38.460 0.066 0.000 1.190 199 Y HN 0.745 nan 8.280 nan 0.000 0.446 200 F N 3.009 122.574 119.950 -0.642 0.000 2.601 200 F HA 0.554 5.084 4.527 0.005 0.000 0.309 200 F C -0.870 174.591 175.800 -0.564 0.000 1.089 200 F CA -1.002 56.757 58.000 -0.401 0.000 0.940 200 F CB 2.354 41.240 39.000 -0.189 0.000 1.273 200 F HN 0.375 nan 8.300 nan 0.000 0.450 201 E N 0.692 120.837 120.200 -0.092 0.000 2.256 201 E HA 0.641 4.994 4.350 0.004 0.000 0.268 201 E C -1.067 175.540 176.600 0.012 0.000 0.877 201 E CA -0.864 55.470 56.400 -0.109 0.000 0.757 201 E CB 2.883 32.535 29.700 -0.079 0.000 1.183 201 E HN 0.552 nan 8.360 nan 0.000 0.418 202 T N 0.550 115.121 114.554 0.029 0.000 2.821 202 T HA 0.190 4.543 4.350 0.004 0.000 0.306 202 T C -0.981 173.845 174.700 0.209 0.000 1.313 202 T CA -0.390 61.806 62.100 0.160 0.000 1.012 202 T CB 1.733 70.665 68.868 0.107 0.000 1.298 202 T HN 0.446 nan 8.240 nan 0.000 0.502 203 D N 0.158 120.707 120.400 0.248 0.000 2.449 203 D HA 0.224 4.866 4.640 0.004 0.000 0.210 203 D C -0.307 176.145 176.300 0.253 0.000 1.094 203 D CA 0.003 54.155 54.000 0.253 0.000 0.846 203 D CB 0.491 41.393 40.800 0.171 0.000 1.003 203 D HN 0.359 nan 8.370 nan 0.000 0.504 204 D N 0.767 121.274 120.400 0.178 0.000 2.493 204 D HA 0.134 4.777 4.640 0.004 0.000 0.235 204 D C 1.442 177.785 176.300 0.071 0.000 1.117 204 D CA -0.189 53.881 54.000 0.117 0.000 0.930 204 D CB 0.519 41.385 40.800 0.110 0.000 1.010 204 D HN 0.137 nan 8.370 nan 0.000 0.514 205 L N 1.388 122.596 121.223 -0.025 0.000 2.131 205 L HA -0.159 4.183 4.340 0.004 0.000 0.210 205 L C 2.121 178.982 176.870 -0.015 0.000 1.092 205 L CA 1.000 55.781 54.840 -0.097 0.000 0.759 205 L CB -0.350 41.525 42.059 -0.307 0.000 0.903 205 L HN 0.304 nan 8.230 nan 0.000 0.435 206 T N -0.057 114.494 114.554 -0.005 0.000 2.737 206 T HA -0.147 4.206 4.350 0.004 0.000 0.265 206 T C 2.106 176.821 174.700 0.025 0.000 1.038 206 T CA 1.247 63.349 62.100 0.004 0.000 1.144 206 T CB -0.276 68.598 68.868 0.010 0.000 0.866 206 T HN 0.442 nan 8.240 nan 0.000 0.434 207 A N 1.283 124.145 122.820 0.070 0.000 1.892 207 A HA -0.128 4.194 4.320 0.004 0.000 0.218 207 A C 2.040 179.603 177.584 -0.034 0.000 1.188 207 A CA 1.716 53.828 52.037 0.126 0.000 0.631 207 A CB -1.164 17.959 19.000 0.205 0.000 0.822 207 A HN 0.471 nan 8.150 nan 0.000 0.447 208 F N 1.384 121.228 119.950 -0.178 0.000 2.216 208 F HA -0.179 4.349 4.527 0.003 0.000 0.300 208 F C 2.203 177.806 175.800 -0.328 0.000 1.085 208 F CA 1.785 59.596 58.000 -0.315 0.000 1.326 208 F CB -0.228 38.607 39.000 -0.274 0.000 1.027 208 F HN 0.442 nan 8.300 nan 0.000 0.497 209 N N 0.261 118.902 118.700 -0.098 0.000 2.120 209 N HA -0.225 4.518 4.740 0.004 0.000 0.188 209 N C 1.515 176.893 175.510 -0.219 0.000 1.024 209 N CA 1.497 54.459 53.050 -0.148 0.000 0.852 209 N CB -0.356 38.091 38.487 -0.066 0.000 1.003 209 N HN 0.307 nan 8.380 nan 0.000 0.424 210 N N 1.441 120.034 118.700 -0.178 0.000 2.120 210 N HA -0.154 4.589 4.740 0.004 0.000 0.188 210 N C 1.931 177.263 175.510 -0.297 0.000 1.024 210 N CA 0.637 53.606 53.050 -0.136 0.000 0.852 210 N CB -0.537 37.970 38.487 0.034 0.000 1.003 210 N HN 0.303 nan 8.380 nan 0.000 0.424 211 L N 1.290 122.069 121.223 -0.740 0.000 1.955 211 L HA -0.125 4.217 4.340 0.004 0.000 0.213 211 L C 2.188 178.693 176.870 -0.608 0.000 1.072 211 L CA 1.692 55.934 54.840 -0.997 0.000 0.755 211 L CB -0.699 40.461 42.059 -1.498 0.000 0.888 211 L HN 0.033 nan 8.230 nan 0.000 0.432 212 M N -0.813 118.369 119.600 -0.697 0.000 2.144 212 M HA -0.247 4.236 4.480 0.004 0.000 0.260 212 M C 2.400 178.622 176.300 -0.130 0.000 1.067 212 M CA 1.869 56.906 55.300 -0.438 0.000 1.095 212 M CB -1.197 31.079 32.600 -0.540 0.000 1.365 212 M HN 0.390 nan 8.290 nan 0.000 0.406 213 L N -1.050 120.089 121.223 -0.140 0.000 2.093 213 L HA -0.164 4.179 4.340 0.004 0.000 0.208 213 L C 2.559 179.408 176.870 -0.035 0.000 1.085 213 L CA 0.819 55.634 54.840 -0.043 0.000 0.755 213 L CB -0.619 41.412 42.059 -0.047 0.000 0.904 213 L HN 0.225 nan 8.230 nan 0.000 0.435 214 S N -0.234 115.421 115.700 -0.075 0.000 2.382 214 S HA -0.119 4.353 4.470 0.004 0.000 0.228 214 S C 1.840 176.411 174.600 -0.048 0.000 1.027 214 S CA 1.051 59.221 58.200 -0.049 0.000 0.991 214 S CB -0.129 63.052 63.200 -0.033 0.000 0.823 214 S HN 0.159 nan 8.310 nan 0.000 0.469 215 L N 1.303 122.495 121.223 -0.053 0.000 2.131 215 L HA 0.182 4.525 4.340 0.004 0.000 0.206 215 L C 2.505 179.405 176.870 0.049 0.000 1.087 215 L CA 1.240 56.083 54.840 0.005 0.000 0.767 215 L CB -1.423 40.663 42.059 0.045 0.000 0.917 215 L HN 0.269 nan 8.230 nan 0.000 0.441 216 A N -1.251 121.620 122.820 0.085 0.000 1.978 216 A HA -0.233 4.090 4.320 0.004 0.000 0.220 216 A C 2.059 179.580 177.584 -0.105 0.000 1.170 216 A CA 1.389 53.392 52.037 -0.056 0.000 0.636 216 A CB -0.423 18.611 19.000 0.058 0.000 0.810 216 A HN 0.550 nan 8.150 nan 0.000 0.448 217 Q N -0.411 119.357 119.800 -0.054 0.000 2.320 217 Q HA 0.196 4.539 4.340 0.004 0.000 0.201 217 Q C 0.109 176.076 176.000 -0.055 0.000 0.910 217 Q CA 0.139 55.909 55.803 -0.055 0.000 0.946 217 Q CB 0.262 28.979 28.738 -0.034 0.000 1.062 217 Q HN 0.656 nan 8.270 nan 0.000 0.503 218 V N -3.162 116.716 119.914 -0.060 0.000 2.850 218 V HA 0.294 4.416 4.120 0.004 0.000 0.315 218 V C 1.024 177.081 176.094 -0.061 0.000 1.064 218 V CA -0.946 61.330 62.300 -0.041 0.000 0.979 218 V CB 1.899 33.716 31.823 -0.011 0.000 1.039 218 V HN -0.017 nan 8.190 nan 0.000 0.452 219 K N 0.644 121.031 120.400 -0.021 0.000 2.074 219 K HA -0.247 4.075 4.320 0.004 0.000 0.209 219 K C 1.921 178.542 176.600 0.034 0.000 1.048 219 K CA 2.320 58.608 56.287 0.002 0.000 0.926 219 K CB -0.132 32.412 32.500 0.073 0.000 0.713 219 K HN 0.971 nan 8.250 nan 0.000 0.444 220 E N 0.864 121.086 120.200 0.037 0.000 2.130 220 E HA -0.286 4.067 4.350 0.004 0.000 0.196 220 E C 1.723 178.118 176.600 -0.343 0.000 0.998 220 E CA 1.335 57.712 56.400 -0.037 0.000 0.806 220 E CB -0.283 29.325 29.700 -0.154 0.000 0.738 220 E HN 0.451 nan 8.360 nan 0.000 0.459 221 N N 0.405 118.869 118.700 -0.393 0.000 2.348 221 N HA -0.170 4.573 4.740 0.004 0.000 0.185 221 N C 1.526 176.701 175.510 -0.558 0.000 1.019 221 N CA 0.686 53.376 53.050 -0.600 0.000 0.880 221 N CB 0.022 38.234 38.487 -0.458 0.000 0.965 221 N HN 0.132 nan 8.380 nan 0.000 0.437 222 K N -0.592 119.523 120.400 -0.474 0.000 2.360 222 K HA -0.114 4.209 4.320 0.004 0.000 0.201 222 K C 0.527 176.655 176.600 -0.786 0.000 1.046 222 K CA 1.043 56.959 56.287 -0.618 0.000 0.940 222 K CB 0.026 32.105 32.500 -0.700 0.000 0.748 222 K HN 0.249 nan 8.250 nan 0.000 0.465 223 F N -0.874 118.840 119.950 -0.394 0.000 2.678 223 F HA 0.121 4.650 4.527 0.004 0.000 0.305 223 F C 0.332 175.958 175.800 -0.290 0.000 1.090 223 F CA -0.557 57.268 58.000 -0.292 0.000 1.272 223 F CB 0.155 39.001 39.000 -0.257 0.000 1.060 223 F HN -0.094 nan 8.300 nan 0.000 0.576 224 H N 1.301 120.279 119.070 -0.154 0.000 2.929 224 H HA 0.137 4.696 4.556 0.004 0.000 0.317 224 H C 1.342 176.639 175.328 -0.053 0.000 1.031 224 H CA 0.199 56.164 56.048 -0.139 0.000 1.466 224 H CB 1.492 31.057 29.762 -0.328 0.000 1.482 224 H HN 0.144 nan 8.280 nan 0.000 0.561 225 V N 1.348 121.356 119.914 0.157 0.000 3.621 225 V HA 0.289 4.411 4.120 0.004 0.000 0.263 225 V C 0.862 177.030 176.094 0.124 0.000 1.272 225 V CA 0.258 62.628 62.300 0.117 0.000 1.080 225 V CB 0.266 32.157 31.823 0.113 0.000 0.816 225 V HN 0.507 nan 8.190 nan 0.000 0.451 226 R N -0.820 119.775 120.500 0.159 0.000 2.533 226 R HA 0.415 4.758 4.340 0.004 0.000 0.288 226 R C -2.286 174.133 176.300 0.199 0.000 1.039 226 R CA -0.516 55.674 56.100 0.149 0.000 0.909 226 R CB 1.993 32.359 30.300 0.110 0.000 1.195 226 R HN 0.315 nan 8.270 nan 0.000 0.438 227 W N 5.215 126.460 121.300 -0.092 0.000 0.817 227 W HA 0.405 5.067 4.660 0.004 0.000 0.312 227 W C -0.538 175.914 176.519 -0.111 0.000 0.856 227 W CA 0.671 57.901 57.345 -0.191 0.000 1.446 227 W CB 0.662 29.944 29.460 -0.297 0.000 1.377 227 W HN 0.997 nan 8.180 nan 0.000 0.504 228 G N 0.072 108.837 108.800 -0.060 0.000 2.247 228 G HA2 0.267 4.230 3.960 0.004 0.000 0.229 228 G HA3 0.267 4.230 3.960 0.004 0.000 0.229 228 G C 0.103 174.976 174.900 -0.046 0.000 1.345 228 G CA -0.042 45.003 45.100 -0.092 0.000 1.100 228 G HN 0.768 nan 8.290 nan 0.000 0.473 229 S N 0.640 116.319 115.700 -0.035 0.000 3.436 229 S HA -0.089 4.384 4.470 0.004 0.000 0.393 229 S C -2.067 172.512 174.600 -0.035 0.000 0.914 229 S CA 1.159 59.347 58.200 -0.020 0.000 1.317 229 S CB -1.493 61.713 63.200 0.010 0.000 0.920 229 S HN 0.925 nan 8.310 nan 0.000 0.564 230 P HA 0.416 nan 4.420 nan 0.000 0.290 230 P C -0.330 176.900 177.300 -0.117 0.000 1.275 230 P CA -0.472 62.581 63.100 -0.078 0.000 0.841 230 P CB 0.815 32.464 31.700 -0.085 0.000 1.042 231 T N 2.120 116.605 114.554 -0.116 0.000 2.738 231 T HA 0.236 4.588 4.350 0.004 0.000 0.293 231 T C 0.167 174.779 174.700 -0.147 0.000 0.913 231 T CA 0.431 62.444 62.100 -0.145 0.000 1.103 231 T CB -0.648 68.138 68.868 -0.137 0.000 0.880 231 T HN 0.288 nan 8.240 nan 0.000 0.526 232 T N 5.160 119.598 114.554 -0.193 0.000 2.756 232 T HA 0.499 4.851 4.350 0.004 0.000 0.290 232 T C -0.517 174.090 174.700 -0.155 0.000 0.985 232 T CA -0.715 61.265 62.100 -0.199 0.000 0.955 232 T CB 0.717 69.364 68.868 -0.368 0.000 0.930 232 T HN 0.353 nan 8.240 nan 0.000 0.451 233 L N 3.273 124.448 121.223 -0.080 0.000 2.356 233 L HA 0.924 5.266 4.340 0.004 0.000 0.277 233 L C -0.115 176.790 176.870 0.059 0.000 0.996 233 L CA 0.036 54.844 54.840 -0.054 0.000 0.822 233 L CB 1.102 43.089 42.059 -0.119 0.000 1.256 233 L HN 0.746 nan 8.230 nan 0.000 0.413 234 G N 1.808 110.690 108.800 0.137 0.000 2.782 234 G HA2 0.538 4.500 3.960 0.004 0.000 0.304 234 G HA3 0.538 4.500 3.960 0.004 0.000 0.304 234 G C -1.444 173.578 174.900 0.204 0.000 1.315 234 G CA -0.453 44.773 45.100 0.210 0.000 0.791 234 G HN 0.568 nan 8.290 nan 0.000 0.519 235 T N 0.262 114.919 114.554 0.172 0.000 2.841 235 T HA 0.577 4.930 4.350 0.004 0.000 0.283 235 T C -0.303 174.327 174.700 -0.116 0.000 1.000 235 T CA -0.253 61.860 62.100 0.022 0.000 0.977 235 T CB 0.901 69.823 68.868 0.089 0.000 0.979 235 T HN 0.346 nan 8.240 nan 0.000 0.446 236 I N 5.673 126.050 120.570 -0.322 0.000 2.371 236 I HA 0.389 4.562 4.170 0.004 0.000 0.290 236 I C 0.289 176.004 176.117 -0.671 0.000 1.028 236 I CA -0.277 60.870 61.300 -0.255 0.000 1.345 236 I CB 0.354 38.291 38.000 -0.106 0.000 1.407 236 I HN 0.558 nan 8.210 nan 0.000 0.501 237 H N 2.723 121.741 119.070 -0.086 0.000 2.990 237 H HA 0.262 4.819 4.556 0.003 0.000 0.336 237 H C -0.666 174.567 175.328 -0.158 0.000 1.306 237 H CA -0.920 55.063 56.048 -0.108 0.000 1.118 237 H CB 1.694 31.396 29.762 -0.099 0.000 1.856 237 H HN 0.524 nan 8.280 nan 0.000 0.538 238 S N 1.440 117.152 115.700 0.020 0.000 2.576 238 S HA 0.077 4.550 4.470 0.004 0.000 0.276 238 S C -1.705 172.840 174.600 -0.092 0.000 1.339 238 S CA -0.900 57.267 58.200 -0.056 0.000 1.039 238 S CB 1.458 64.638 63.200 -0.034 0.000 0.902 238 S HN 0.364 nan 8.310 nan 0.000 0.516 239 P HA -0.251 nan 4.420 nan 0.000 0.215 239 P C 1.381 178.612 177.300 -0.114 0.000 1.163 239 P CA 2.055 65.065 63.100 -0.150 0.000 0.894 239 P CB -0.171 31.479 31.700 -0.084 0.000 0.791 240 E N -0.208 119.953 120.200 -0.065 0.000 2.085 240 E HA -0.225 4.128 4.350 0.004 0.000 0.194 240 E C 1.722 178.278 176.600 -0.073 0.000 0.994 240 E CA 1.369 57.738 56.400 -0.052 0.000 0.801 240 E CB -1.143 28.541 29.700 -0.026 0.000 0.743 240 E HN 0.137 nan 8.360 nan 0.000 0.453 241 D N 0.679 121.033 120.400 -0.076 0.000 2.149 241 D HA -0.120 4.523 4.640 0.004 0.000 0.198 241 D C 2.130 178.331 176.300 -0.165 0.000 0.990 241 D CA 1.076 55.014 54.000 -0.104 0.000 0.839 241 D CB -0.136 40.615 40.800 -0.081 0.000 0.948 241 D HN 0.112 nan 8.370 nan 0.000 0.460 242 V N 1.418 121.234 119.914 -0.163 0.000 2.255 242 V HA -0.230 3.892 4.120 0.004 0.000 0.247 242 V C 2.398 178.373 176.094 -0.199 0.000 1.051 242 V CA 1.074 63.259 62.300 -0.192 0.000 1.018 242 V CB -0.260 31.436 31.823 -0.212 0.000 0.641 242 V HN 0.202 nan 8.190 nan 0.000 0.445 243 I N -0.263 120.184 120.570 -0.206 0.000 2.394 243 I HA -0.168 4.004 4.170 0.004 0.000 0.251 243 I C 2.358 178.439 176.117 -0.059 0.000 1.136 243 I CA 1.450 62.641 61.300 -0.181 0.000 1.425 243 I CB -1.263 36.647 38.000 -0.150 0.000 1.079 243 I HN 0.377 nan 8.210 nan 0.000 0.425 244 K N 1.041 121.405 120.400 -0.060 0.000 2.097 244 K HA -0.088 4.234 4.320 0.004 0.000 0.206 244 K C 2.208 178.789 176.600 -0.032 0.000 1.049 244 K CA 1.426 57.694 56.287 -0.032 0.000 0.933 244 K CB -0.113 32.357 32.500 -0.049 0.000 0.717 244 K HN 0.280 nan 8.250 nan 0.000 0.442 245 A N 1.112 123.885 122.820 -0.078 0.000 1.972 245 A HA -0.107 4.215 4.320 0.004 0.000 0.219 245 A C 1.965 179.554 177.584 0.008 0.000 1.169 245 A CA 1.210 53.205 52.037 -0.070 0.000 0.635 245 A CB -0.428 18.484 19.000 -0.147 0.000 0.810 245 A HN 0.173 nan 8.150 nan 0.000 0.446 246 L N -1.219 120.024 121.223 0.033 0.000 2.418 246 L HA 0.038 4.381 4.340 0.004 0.000 0.218 246 L C 2.842 179.913 176.870 0.335 0.000 1.125 246 L CA 0.446 55.373 54.840 0.146 0.000 0.835 246 L CB -0.471 41.607 42.059 0.031 0.000 0.953 246 L HN 0.394 nan 8.230 nan 0.000 0.454 247 A N 1.009 123.972 122.820 0.238 0.000 1.828 247 A HA -0.172 4.151 4.320 0.004 0.000 0.215 247 A C 0.897 178.513 177.584 0.053 0.000 1.203 247 A CA 1.586 53.734 52.037 0.186 0.000 0.614 247 A CB -0.827 18.219 19.000 0.077 0.000 0.844 247 A HN 0.484 nan 8.150 nan 0.000 0.445 248 D N 0.000 120.417 120.400 0.028 0.000 6.856 248 D HA 0.000 4.643 4.640 0.004 0.000 0.175 248 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 248 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683