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 1ntz_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.221 58.200 0.034 0.000 1.107 1 S CB 0.000 63.226 63.200 0.044 0.000 0.593 2 D N 0.926 121.331 120.400 0.009 0.000 2.978 2 D HA -0.169 4.471 4.640 -0.000 0.000 0.205 2 D C -0.340 175.961 176.300 0.000 0.000 1.093 2 D CA 1.611 55.613 54.000 0.004 0.000 1.006 2 D CB -0.978 39.828 40.800 0.009 0.000 1.116 2 D HN 0.530 nan 8.370 nan 0.000 0.419 3 L N -0.067 121.153 121.223 -0.004 0.000 2.362 3 L HA 0.643 4.983 4.340 -0.000 0.000 0.271 3 L C 0.183 177.031 176.870 -0.037 0.000 1.002 3 L CA -0.505 54.329 54.840 -0.010 0.000 0.818 3 L CB 2.506 44.567 42.059 0.003 0.000 1.298 3 L HN -0.104 nan 8.230 nan 0.000 0.420 4 E N 1.480 121.643 120.200 -0.063 0.000 2.445 4 E HA 0.577 4.927 4.350 -0.000 0.000 0.279 4 E C -1.978 174.512 176.600 -0.183 0.000 1.018 4 E CA -0.802 55.518 56.400 -0.134 0.000 0.816 4 E CB 3.265 32.861 29.700 -0.172 0.000 1.356 4 E HN 0.308 nan 8.360 nan 0.000 0.462 5 L N 1.226 122.288 121.223 -0.268 0.000 2.401 5 L HA 0.480 4.819 4.340 -0.000 0.000 0.266 5 L C -1.592 175.113 176.870 -0.275 0.000 0.991 5 L CA -0.233 54.464 54.840 -0.239 0.000 0.818 5 L CB 1.669 43.565 42.059 -0.271 0.000 1.321 5 L HN 0.576 nan 8.230 nan 0.000 0.413 6 H N 3.336 122.462 119.070 0.092 0.000 2.463 6 H HA 0.568 5.124 4.556 -0.000 0.000 0.332 6 H C -2.172 173.326 175.328 0.283 0.000 1.127 6 H CA -1.475 54.681 56.048 0.182 0.000 1.238 6 H CB 0.799 30.627 29.762 0.111 0.000 1.478 6 H HN 0.496 nan 8.280 nan 0.000 0.499 7 P HA 0.073 nan 4.420 nan 0.000 0.272 7 P C -2.233 175.205 177.300 0.229 0.000 1.223 7 P CA -1.009 62.311 63.100 0.366 0.000 0.784 7 P CB 0.221 32.087 31.700 0.277 0.000 0.923 8 P HA 0.196 nan 4.420 nan 0.000 0.302 8 P C -0.536 176.690 177.300 -0.122 0.000 1.301 8 P CA -0.345 62.697 63.100 -0.097 0.000 0.745 8 P CB 0.440 31.909 31.700 -0.385 0.000 1.331 9 S N -0.771 114.792 115.700 -0.228 0.000 2.516 9 S HA 0.388 4.858 4.470 -0.000 0.000 0.268 9 S C -1.067 173.380 174.600 -0.255 0.000 1.251 9 S CA -0.372 57.756 58.200 -0.120 0.000 1.153 9 S CB -1.172 61.993 63.200 -0.058 0.000 1.009 9 S HN 0.143 nan 8.310 nan 0.000 0.479 10 Y N 3.346 123.534 120.300 -0.187 0.000 2.359 10 Y HA 0.279 4.829 4.550 -0.000 0.000 0.330 10 Y C -1.851 173.698 175.900 -0.586 0.000 1.143 10 Y CA -1.992 55.783 58.100 -0.541 0.000 1.318 10 Y CB 0.358 38.190 38.460 -1.047 0.000 1.234 10 Y HN 0.449 nan 8.280 nan 0.000 0.522 11 P HA -0.006 nan 4.420 nan 0.000 0.226 11 P C -1.079 176.066 177.300 -0.259 0.000 1.783 11 P CA -0.423 62.540 63.100 -0.228 0.000 0.980 11 P CB -0.567 31.036 31.700 -0.162 0.000 1.967 12 W N 0.151 121.337 121.300 -0.191 0.000 2.253 12 W HA 0.027 4.687 4.660 -0.000 0.000 0.348 12 W C 1.927 178.283 176.519 -0.271 0.000 1.267 12 W CA 0.247 57.395 57.345 -0.329 0.000 1.298 12 W CB -0.285 28.746 29.460 -0.716 0.000 1.181 12 W HN 0.082 nan 8.180 nan 0.000 0.585 13 S N 0.815 116.574 115.700 0.098 0.000 2.607 13 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 13 S C 0.881 175.588 174.600 0.179 0.000 0.969 13 S CA 0.481 58.756 58.200 0.125 0.000 0.927 13 S CB -0.579 62.718 63.200 0.162 0.000 0.772 13 S HN 0.521 nan 8.310 nan 0.000 0.533 14 H N -1.345 117.835 119.070 0.183 0.000 2.575 14 H HA 0.411 4.967 4.556 -0.000 0.000 0.256 14 H C 1.378 176.821 175.328 0.193 0.000 1.162 14 H CA -0.493 55.663 56.048 0.179 0.000 0.969 14 H CB -0.291 29.505 29.762 0.055 0.000 1.796 14 H HN 0.239 nan 8.280 nan 0.000 0.607 15 R N 1.290 121.803 120.500 0.022 0.000 2.100 15 R HA 0.094 4.434 4.340 -0.000 0.000 0.220 15 R C 0.976 177.326 176.300 0.085 0.000 1.091 15 R CA 0.688 56.821 56.100 0.054 0.000 0.986 15 R CB 0.063 30.402 30.300 0.064 0.000 0.888 15 R HN 0.310 nan 8.270 nan 0.000 0.444 16 G N 0.598 109.445 108.800 0.079 0.000 2.554 16 G HA2 0.048 4.008 3.960 -0.000 0.000 0.238 16 G HA3 0.048 4.008 3.960 -0.000 0.000 0.238 16 G C 0.884 175.821 174.900 0.062 0.000 1.259 16 G CA -0.552 44.585 45.100 0.061 0.000 0.843 16 G HN 0.161 nan 8.290 nan 0.000 0.582 17 L N 0.311 121.556 121.223 0.036 0.000 2.043 17 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 17 L C 1.705 178.577 176.870 0.004 0.000 1.075 17 L CA 1.184 56.036 54.840 0.019 0.000 0.752 17 L CB -0.341 41.723 42.059 0.008 0.000 0.891 17 L HN 0.396 nan 8.230 nan 0.000 0.432 18 L N -0.706 120.523 121.223 0.009 0.000 3.073 18 L HA 0.218 4.558 4.340 -0.000 0.000 0.242 18 L C -0.064 176.820 176.870 0.023 0.000 1.317 18 L CA -0.212 54.627 54.840 -0.001 0.000 1.081 18 L CB 0.156 42.214 42.059 -0.002 0.000 1.456 18 L HN -0.035 nan 8.230 nan 0.000 0.525 19 S N -0.249 115.482 115.700 0.052 0.000 2.474 19 S HA 0.330 4.800 4.470 -0.000 0.000 0.321 19 S C 0.236 174.956 174.600 0.200 0.000 1.080 19 S CA -0.315 57.955 58.200 0.117 0.000 1.106 19 S CB 1.935 65.219 63.200 0.140 0.000 0.984 19 S HN 0.368 nan 8.310 nan 0.000 0.464 20 S N 2.932 118.745 115.700 0.188 0.000 2.617 20 S HA 0.468 4.938 4.470 -0.000 0.000 0.255 20 S C 0.054 174.841 174.600 0.312 0.000 1.318 20 S CA -0.424 57.931 58.200 0.259 0.000 0.978 20 S CB 0.092 63.419 63.200 0.213 0.000 0.961 20 S HN 0.563 nan 8.310 nan 0.000 0.582 21 L N 1.333 122.684 121.223 0.213 0.000 2.375 21 L HA 0.395 4.735 4.340 -0.000 0.000 0.268 21 L C -0.086 176.766 176.870 -0.029 0.000 1.058 21 L CA -0.670 54.155 54.840 -0.025 0.000 0.803 21 L CB 0.904 42.755 42.059 -0.347 0.000 1.212 21 L HN 0.606 nan 8.230 nan 0.000 0.451 22 D N 0.185 120.579 120.400 -0.010 0.000 2.393 22 D HA 0.051 4.691 4.640 -0.000 0.000 0.232 22 D C 1.053 177.313 176.300 -0.066 0.000 1.192 22 D CA 0.072 54.096 54.000 0.041 0.000 0.882 22 D CB 0.466 41.319 40.800 0.088 0.000 1.038 22 D HN 0.400 nan 8.370 nan 0.000 0.499 23 H N 1.886 120.951 119.070 -0.008 0.000 2.521 23 H HA -0.057 4.499 4.556 -0.000 0.000 0.286 23 H C 1.201 176.478 175.328 -0.086 0.000 1.034 23 H CA 1.091 57.094 56.048 -0.075 0.000 1.278 23 H CB 0.412 30.122 29.762 -0.088 0.000 1.386 23 H HN 0.396 nan 8.280 nan 0.000 0.567 24 T N -0.622 113.965 114.554 0.055 0.000 2.942 24 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 24 T C 2.193 176.917 174.700 0.039 0.000 1.062 24 T CA 1.126 63.240 62.100 0.023 0.000 1.139 24 T CB -0.088 68.805 68.868 0.043 0.000 0.883 24 T HN 0.222 nan 8.240 nan 0.000 0.468 25 S N 0.564 116.295 115.700 0.052 0.000 2.461 25 S HA 0.096 4.566 4.470 -0.000 0.000 0.228 25 S C 1.918 176.571 174.600 0.088 0.000 1.005 25 S CA 0.203 58.458 58.200 0.091 0.000 0.942 25 S CB -0.542 62.724 63.200 0.111 0.000 0.776 25 S HN 0.477 nan 8.310 nan 0.000 0.514 26 I N 0.840 121.419 120.570 0.016 0.000 2.439 26 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 26 I C 2.784 178.957 176.117 0.093 0.000 1.139 26 I CA 0.620 61.953 61.300 0.056 0.000 1.438 26 I CB -0.278 37.615 38.000 -0.179 0.000 1.085 26 I HN 0.220 nan 8.210 nan 0.000 0.427 27 R N 1.184 121.680 120.500 -0.008 0.000 2.096 27 R HA -0.159 4.181 4.340 -0.000 0.000 0.229 27 R C 2.464 178.813 176.300 0.081 0.000 1.134 27 R CA 1.710 57.806 56.100 -0.007 0.000 0.917 27 R CB -0.505 29.721 30.300 -0.124 0.000 0.832 27 R HN 0.337 nan 8.270 nan 0.000 0.430 28 R N -0.180 120.348 120.500 0.047 0.000 2.139 28 R HA -0.118 4.222 4.340 -0.000 0.000 0.243 28 R C 2.373 178.634 176.300 -0.064 0.000 1.145 28 R CA 1.339 57.425 56.100 -0.023 0.000 0.976 28 R CB -0.609 29.817 30.300 0.209 0.000 0.866 28 R HN 0.385 nan 8.270 nan 0.000 0.449 29 G N 0.763 109.574 108.800 0.018 0.000 2.422 29 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 29 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 29 G C 1.214 175.861 174.900 -0.421 0.000 1.140 29 G CA 0.262 45.355 45.100 -0.012 0.000 0.775 29 G HN 0.340 nan 8.290 nan 0.000 0.545 30 F N 1.500 121.024 119.950 -0.710 0.000 2.146 30 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 30 F C 2.757 178.301 175.800 -0.426 0.000 1.096 30 F CA 1.676 59.071 58.000 -1.008 0.000 1.275 30 F CB -0.327 38.399 39.000 -0.456 0.000 1.008 30 F HN 0.212 nan 8.300 nan 0.000 0.480 31 Q N 0.263 119.746 119.800 -0.529 0.000 2.061 31 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 31 Q C 2.351 178.058 176.000 -0.488 0.000 0.984 31 Q CA 2.118 57.586 55.803 -0.558 0.000 0.846 31 Q CB -0.646 27.882 28.738 -0.350 0.000 0.902 31 Q HN 0.404 nan 8.270 nan 0.000 0.421 32 V N 0.314 120.011 119.914 -0.362 0.000 2.332 32 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 32 V C 1.975 177.913 176.094 -0.261 0.000 1.055 32 V CA 1.980 64.130 62.300 -0.250 0.000 1.038 32 V CB -0.759 30.991 31.823 -0.122 0.000 0.651 32 V HN 0.376 nan 8.190 nan 0.000 0.450 33 Y N 1.429 121.472 120.300 -0.428 0.000 2.114 33 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 33 Y C 2.663 178.357 175.900 -0.344 0.000 1.143 33 Y CA 2.262 60.146 58.100 -0.360 0.000 1.135 33 Y CB -0.446 37.744 38.460 -0.449 0.000 0.980 33 Y HN 0.155 nan 8.280 nan 0.000 0.499 34 K N -0.184 119.787 120.400 -0.716 0.000 2.034 34 K HA -0.326 3.994 4.320 -0.000 0.000 0.214 34 K C 1.847 178.173 176.600 -0.456 0.000 1.051 34 K CA 2.616 58.526 56.287 -0.628 0.000 0.931 34 K CB -0.177 31.892 32.500 -0.718 0.000 0.715 34 K HN 0.593 nan 8.250 nan 0.000 0.446 35 Q N -0.314 119.260 119.800 -0.377 0.000 2.123 35 Q HA -0.016 4.324 4.340 -0.000 0.000 0.193 35 Q C 2.261 178.125 176.000 -0.227 0.000 0.981 35 Q CA 0.963 56.615 55.803 -0.252 0.000 0.833 35 Q CB -0.172 28.445 28.738 -0.202 0.000 0.914 35 Q HN 0.058 nan 8.270 nan 0.000 0.484 36 V N 1.513 121.301 119.914 -0.210 0.000 2.220 36 V HA -0.342 3.778 4.120 -0.000 0.000 0.242 36 V C 2.521 178.537 176.094 -0.131 0.000 1.041 36 V CA 1.976 64.190 62.300 -0.144 0.000 0.990 36 V CB -1.150 30.604 31.823 -0.115 0.000 0.634 36 V HN 0.574 nan 8.190 nan 0.000 0.452 37 C N 1.460 120.679 119.300 -0.136 0.000 2.393 37 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 37 C C 3.288 178.223 174.990 -0.091 0.000 1.215 37 C CA 1.241 60.249 59.018 -0.017 0.000 1.743 37 C CB -1.757 26.014 27.740 0.052 0.000 2.044 37 C HN 0.822 nan 8.230 nan 0.000 0.464 38 S N 3.134 118.525 115.700 -0.514 0.000 2.400 38 S HA -0.265 4.205 4.470 -0.000 0.000 0.234 38 S C 1.725 176.210 174.600 -0.192 0.000 1.049 38 S CA 2.362 60.258 58.200 -0.506 0.000 1.039 38 S CB -1.168 61.636 63.200 -0.660 0.000 0.856 38 S HN 0.829 nan 8.310 nan 0.000 0.465 39 S N -0.022 115.594 115.700 -0.141 0.000 2.440 39 S HA -0.056 4.414 4.470 -0.000 0.000 0.238 39 S C 1.748 176.337 174.600 -0.018 0.000 1.010 39 S CA 0.991 59.153 58.200 -0.062 0.000 0.972 39 S CB -0.971 62.209 63.200 -0.033 0.000 0.774 39 S HN 0.718 nan 8.310 nan 0.000 0.501 40 C N -0.264 119.018 119.300 -0.030 0.000 3.449 40 C HA 0.367 4.827 4.460 -0.000 0.000 0.404 40 C C 0.426 175.306 174.990 -0.183 0.000 1.383 40 C CA -0.537 58.465 59.018 -0.026 0.000 1.936 40 C CB -0.426 27.296 27.740 -0.031 0.000 2.738 40 C HN 0.564 nan 8.230 nan 0.000 0.663 41 H N 1.912 120.987 119.070 0.009 0.000 2.519 41 H HA 0.310 4.866 4.556 -0.000 0.000 0.316 41 H C 0.054 175.448 175.328 0.110 0.000 1.065 41 H CA 0.375 56.471 56.048 0.081 0.000 1.264 41 H CB 1.555 31.420 29.762 0.172 0.000 1.413 41 H HN 0.356 nan 8.280 nan 0.000 0.465 42 S N 3.149 118.938 115.700 0.147 0.000 2.513 42 S HA 0.274 4.744 4.470 -0.000 0.000 0.276 42 S C 0.480 175.146 174.600 0.110 0.000 1.254 42 S CA -0.838 57.420 58.200 0.097 0.000 1.053 42 S CB 1.101 64.298 63.200 -0.005 0.000 0.958 42 S HN 0.687 nan 8.310 nan 0.000 0.491 43 M N 2.793 122.455 119.600 0.103 0.000 3.003 43 M HA 0.236 4.716 4.480 -0.000 0.000 0.221 43 M C -0.406 175.890 176.300 -0.007 0.000 1.126 43 M CA -0.409 54.867 55.300 -0.039 0.000 0.778 43 M CB 0.164 32.575 32.600 -0.315 0.000 1.380 43 M HN 0.707 nan 8.290 nan 0.000 0.508 44 D N 0.464 120.766 120.400 -0.163 0.000 2.280 44 D HA -0.206 4.433 4.640 -0.000 0.000 0.206 44 D C 0.695 176.708 176.300 -0.478 0.000 0.988 44 D CA 1.856 55.632 54.000 -0.374 0.000 0.886 44 D CB -0.086 40.321 40.800 -0.655 0.000 0.914 44 D HN 0.615 nan 8.370 nan 0.000 0.473 45 Y N -0.476 119.800 120.300 -0.041 0.000 2.458 45 Y HA 0.181 4.731 4.550 -0.000 0.000 0.256 45 Y C 0.597 176.554 175.900 0.094 0.000 1.159 45 Y CA -0.558 57.492 58.100 -0.083 0.000 1.261 45 Y CB 0.832 39.221 38.460 -0.118 0.000 1.119 45 Y HN -0.262 nan 8.280 nan 0.000 0.524 46 V N 0.401 120.522 119.914 0.344 0.000 2.630 46 V HA 0.789 4.909 4.120 -0.000 0.000 0.305 46 V C 0.118 176.688 176.094 0.794 0.000 1.046 46 V CA -1.040 61.523 62.300 0.439 0.000 0.934 46 V CB 1.310 33.281 31.823 0.246 0.000 1.003 46 V HN 0.126 nan 8.190 nan 0.000 0.451 47 A N 1.932 125.216 122.820 0.773 0.000 2.387 47 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 47 A C -0.067 177.493 177.584 -0.040 0.000 1.165 47 A CA -0.516 51.580 52.037 0.099 0.000 0.814 47 A CB 0.749 19.553 19.000 -0.327 0.000 1.357 47 A HN 0.717 nan 8.150 nan 0.000 0.443 48 Y N 0.269 120.458 120.300 -0.185 0.000 2.263 48 Y HA -0.175 4.375 4.550 -0.000 0.000 0.292 48 Y C 2.631 178.503 175.900 -0.047 0.000 1.130 48 Y CA 2.191 60.210 58.100 -0.136 0.000 1.179 48 Y CB -0.136 38.181 38.460 -0.238 0.000 0.998 48 Y HN 0.791 nan 8.280 nan 0.000 0.532 49 R N -0.628 119.879 120.500 0.012 0.000 2.152 49 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 49 R C 1.373 177.686 176.300 0.022 0.000 1.117 49 R CA 1.983 58.060 56.100 -0.038 0.000 0.981 49 R CB -1.100 29.114 30.300 -0.143 0.000 0.870 49 R HN 0.418 nan 8.270 nan 0.000 0.451 50 H N 0.684 119.845 119.070 0.153 0.000 2.456 50 H HA 0.010 4.566 4.556 -0.000 0.000 0.296 50 H C 1.793 177.340 175.328 0.365 0.000 1.079 50 H CA 1.525 57.739 56.048 0.276 0.000 1.322 50 H CB 0.070 30.037 29.762 0.341 0.000 1.388 50 H HN 0.116 nan 8.280 nan 0.000 0.538 51 L N -0.437 121.005 121.223 0.364 0.000 2.240 51 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 51 L C 2.159 179.105 176.870 0.126 0.000 1.106 51 L CA 0.117 55.060 54.840 0.172 0.000 0.793 51 L CB -0.152 41.963 42.059 0.093 0.000 0.927 51 L HN 0.141 nan 8.230 nan 0.000 0.446 52 V N 0.728 120.721 119.914 0.132 0.000 2.231 52 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 52 V C 2.616 178.753 176.094 0.072 0.000 1.058 52 V CA 2.340 64.696 62.300 0.094 0.000 1.022 52 V CB -1.445 30.417 31.823 0.064 0.000 0.640 52 V HN 0.578 nan 8.190 nan 0.000 0.445 53 G N -0.838 108.016 108.800 0.090 0.000 2.443 53 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.219 53 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.219 53 G C 1.427 176.348 174.900 0.036 0.000 1.131 53 G CA 1.207 46.348 45.100 0.068 0.000 0.775 53 G HN 0.396 nan 8.290 nan 0.000 0.547 54 V N 0.916 120.860 119.914 0.051 0.000 2.298 54 V HA -0.128 3.992 4.120 -0.000 0.000 0.226 54 V C 3.012 179.060 176.094 -0.077 0.000 1.053 54 V CA 1.752 64.044 62.300 -0.013 0.000 1.029 54 V CB -0.966 30.732 31.823 -0.208 0.000 0.659 54 V HN 0.621 nan 8.190 nan 0.000 0.470 55 C N -1.672 117.536 119.300 -0.153 0.000 2.823 55 C HA 0.277 4.737 4.460 -0.000 0.000 0.284 55 C C 1.798 176.633 174.990 -0.258 0.000 1.358 55 C CA -0.447 58.419 59.018 -0.254 0.000 1.697 55 C CB -1.027 26.440 27.740 -0.456 0.000 2.137 55 C HN 0.443 nan 8.230 nan 0.000 0.564 56 Y N 2.662 122.918 120.300 -0.074 0.000 2.330 56 Y HA 0.433 4.983 4.550 -0.000 0.000 0.387 56 Y C 1.495 177.378 175.900 -0.028 0.000 1.365 56 Y CA 0.633 58.707 58.100 -0.044 0.000 1.828 56 Y CB -0.165 38.263 38.460 -0.052 0.000 1.696 56 Y HN 0.445 nan 8.280 nan 0.000 0.616 57 T N -3.635 111.036 114.554 0.194 0.000 2.927 57 T HA 0.301 4.651 4.350 -0.000 0.000 0.286 57 T C 0.675 175.417 174.700 0.070 0.000 1.040 57 T CA -0.844 61.311 62.100 0.092 0.000 1.010 57 T CB 1.596 70.503 68.868 0.065 0.000 1.177 57 T HN 0.627 nan 8.240 nan 0.000 0.546 58 E N 0.510 120.732 120.200 0.037 0.000 2.068 58 E HA -0.256 4.094 4.350 -0.000 0.000 0.207 58 E C 1.579 178.180 176.600 0.001 0.000 1.032 58 E CA 2.172 58.581 56.400 0.015 0.000 0.839 58 E CB -0.172 29.532 29.700 0.006 0.000 0.758 58 E HN 0.648 nan 8.360 nan 0.000 0.457 59 D N 0.306 120.709 120.400 0.005 0.000 2.106 59 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 59 D C 1.884 178.173 176.300 -0.019 0.000 0.997 59 D CA 1.271 55.267 54.000 -0.007 0.000 0.834 59 D CB -0.364 40.439 40.800 0.004 0.000 0.956 59 D HN 0.321 nan 8.370 nan 0.000 0.448 60 E N 0.799 121.000 120.200 0.003 0.000 2.077 60 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 60 E C 2.159 178.671 176.600 -0.146 0.000 0.989 60 E CA 1.032 57.412 56.400 -0.033 0.000 0.800 60 E CB -0.106 29.643 29.700 0.082 0.000 0.746 60 E HN 0.208 nan 8.360 nan 0.000 0.452 61 A N 1.729 124.484 122.820 -0.109 0.000 1.933 61 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 61 A C 1.975 179.486 177.584 -0.122 0.000 1.175 61 A CA 1.465 53.427 52.037 -0.124 0.000 0.628 61 A CB -0.302 18.687 19.000 -0.018 0.000 0.814 61 A HN 0.047 nan 8.150 nan 0.000 0.444 62 K N -0.381 119.956 120.400 -0.104 0.000 2.009 62 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 62 K C 2.375 178.874 176.600 -0.168 0.000 1.049 62 K CA 1.307 57.515 56.287 -0.131 0.000 0.929 62 K CB -0.409 32.039 32.500 -0.086 0.000 0.714 62 K HN 0.437 nan 8.250 nan 0.000 0.440 63 A N 1.502 124.247 122.820 -0.126 0.000 1.917 63 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 63 A C 2.146 179.652 177.584 -0.130 0.000 1.182 63 A CA 1.550 53.521 52.037 -0.111 0.000 0.633 63 A CB -0.813 18.143 19.000 -0.073 0.000 0.819 63 A HN 0.212 nan 8.150 nan 0.000 0.448 64 L N -1.055 120.084 121.223 -0.141 0.000 2.131 64 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 64 L C 2.993 179.737 176.870 -0.209 0.000 1.092 64 L CA 0.963 55.764 54.840 -0.066 0.000 0.759 64 L CB -0.546 41.541 42.059 0.047 0.000 0.903 64 L HN 0.439 nan 8.230 nan 0.000 0.435 65 A N -0.092 122.389 122.820 -0.566 0.000 1.968 65 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 65 A C 2.107 179.410 177.584 -0.468 0.000 1.169 65 A CA 1.126 52.534 52.037 -1.049 0.000 0.638 65 A CB -0.302 17.977 19.000 -1.202 0.000 0.812 65 A HN 0.406 nan 8.150 nan 0.000 0.446 66 E N 0.090 120.120 120.200 -0.283 0.000 2.409 66 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 66 E C 0.883 177.420 176.600 -0.105 0.000 1.024 66 E CA 0.740 57.043 56.400 -0.161 0.000 0.861 66 E CB -0.046 29.583 29.700 -0.118 0.000 0.788 66 E HN 0.727 nan 8.360 nan 0.000 0.521 67 E N 0.227 120.369 120.200 -0.097 0.000 2.445 67 E HA 0.033 4.383 4.350 -0.000 0.000 0.189 67 E C -0.207 176.378 176.600 -0.025 0.000 1.069 67 E CA -0.089 56.284 56.400 -0.045 0.000 0.871 67 E CB 0.496 30.183 29.700 -0.021 0.000 0.991 67 E HN -0.017 nan 8.360 nan 0.000 0.481 68 V N -0.354 119.536 119.914 -0.040 0.000 3.156 68 V HA 0.387 4.506 4.120 -0.000 0.000 0.310 68 V C -0.545 175.538 176.094 -0.018 0.000 1.234 68 V CA -1.192 61.103 62.300 -0.007 0.000 1.065 68 V CB 2.332 34.174 31.823 0.032 0.000 1.088 68 V HN -0.048 nan 8.190 nan 0.000 0.451 69 E N -0.544 119.657 120.200 0.001 0.000 2.272 69 E HA 0.545 4.895 4.350 -0.000 0.000 0.269 69 E C -0.408 176.194 176.600 0.003 0.000 0.877 69 E CA -0.551 55.849 56.400 0.001 0.000 0.755 69 E CB 2.691 32.398 29.700 0.012 0.000 1.192 69 E HN 0.355 nan 8.360 nan 0.000 0.422 70 V N 1.428 121.335 119.914 -0.012 0.000 2.581 70 V HA 0.021 4.141 4.120 -0.000 0.000 0.240 70 V C 0.511 176.580 176.094 -0.041 0.000 1.054 70 V CA 0.567 62.857 62.300 -0.016 0.000 1.076 70 V CB -0.140 31.671 31.823 -0.021 0.000 0.748 70 V HN 0.917 nan 8.190 nan 0.000 0.474 71 Q N 0.747 120.491 119.800 -0.093 0.000 2.068 71 Q HA -0.130 4.210 4.340 -0.000 0.000 0.276 71 Q C -1.098 174.754 176.000 -0.247 0.000 0.946 71 Q CA -0.019 55.689 55.803 -0.158 0.000 0.508 71 Q CB -1.030 27.655 28.738 -0.088 0.000 0.742 71 Q HN 0.544 nan 8.270 nan 0.000 0.325 72 D N 0.633 120.753 120.400 -0.467 0.000 2.411 72 D HA 0.581 5.221 4.640 -0.000 0.000 0.251 72 D C 0.946 176.936 176.300 -0.516 0.000 1.201 72 D CA 0.957 54.666 54.000 -0.485 0.000 0.996 72 D CB 0.726 41.207 40.800 -0.532 0.000 1.101 72 D HN 0.527 nan 8.370 nan 0.000 0.504 73 G N 0.007 108.637 108.800 -0.283 0.000 2.732 73 G HA2 0.260 4.220 3.960 -0.000 0.000 0.244 73 G HA3 0.260 4.220 3.960 -0.000 0.000 0.244 73 G C -2.307 172.538 174.900 -0.091 0.000 1.226 73 G CA -0.642 44.375 45.100 -0.138 0.000 0.860 73 G HN 0.352 nan 8.290 nan 0.000 0.583 74 P HA 0.196 nan 4.420 nan 0.000 0.277 74 P C -0.443 176.944 177.300 0.146 0.000 1.240 74 P CA -0.643 62.506 63.100 0.080 0.000 0.798 74 P CB 1.137 32.864 31.700 0.045 0.000 0.979 75 N N 0.766 119.573 118.700 0.179 0.000 2.312 75 N HA 0.083 4.823 4.740 -0.000 0.000 0.296 75 N C 0.742 176.296 175.510 0.074 0.000 1.193 75 N CA -0.474 52.653 53.050 0.128 0.000 0.773 75 N CB 1.605 40.170 38.487 0.129 0.000 1.435 75 N HN 0.389 nan 8.380 nan 0.000 0.484 76 E N 0.102 120.329 120.200 0.045 0.000 2.804 76 E HA -0.334 4.016 4.350 -0.000 0.000 0.249 76 E C -0.006 176.612 176.600 0.029 0.000 1.029 76 E CA 2.667 59.084 56.400 0.028 0.000 1.625 76 E CB -0.147 29.562 29.700 0.014 0.000 1.500 76 E HN 0.588 nan 8.360 nan 0.000 0.428 77 D N -1.316 119.105 120.400 0.034 0.000 2.347 77 D HA 0.136 4.776 4.640 -0.000 0.000 0.213 77 D C 0.630 176.953 176.300 0.038 0.000 0.985 77 D CA 1.121 55.141 54.000 0.032 0.000 0.879 77 D CB 0.371 41.189 40.800 0.031 0.000 0.919 77 D HN 0.405 nan 8.370 nan 0.000 0.526 78 G N 1.275 110.104 108.800 0.049 0.000 2.689 78 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.273 78 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.273 78 G C 0.312 175.244 174.900 0.054 0.000 1.062 78 G CA 0.179 45.306 45.100 0.045 0.000 1.279 78 G HN 0.298 nan 8.290 nan 0.000 0.547 79 E N 0.390 120.639 120.200 0.081 0.000 2.799 79 E HA 0.690 5.040 4.350 -0.000 0.000 0.298 79 E C 0.786 177.432 176.600 0.076 0.000 0.805 79 E CA -0.160 56.301 56.400 0.103 0.000 1.265 79 E CB 0.256 30.070 29.700 0.190 0.000 2.052 79 E HN 0.644 nan 8.360 nan 0.000 0.541 80 M N 0.154 119.803 119.600 0.081 0.000 3.910 80 M HA -0.043 4.437 4.480 -0.000 0.000 0.163 80 M C -1.304 174.999 176.300 0.006 0.000 1.488 80 M CA 0.034 55.310 55.300 -0.039 0.000 1.054 80 M CB -0.996 31.588 32.600 -0.026 0.000 1.399 80 M HN 0.347 nan 8.290 nan 0.000 0.333 81 F N -0.462 119.492 119.950 0.007 0.000 2.363 81 F HA 0.984 5.511 4.527 -0.000 0.000 0.332 81 F C 0.431 176.233 175.800 0.004 0.000 1.039 81 F CA -1.131 56.872 58.000 0.004 0.000 1.127 81 F CB 0.824 39.825 39.000 0.001 0.000 1.701 81 F HN 0.162 nan 8.300 nan 0.000 0.532 82 M N 1.085 120.870 119.600 0.309 0.000 2.535 82 M HA 0.460 4.940 4.480 -0.000 0.000 0.314 82 M C -0.928 175.522 176.300 0.250 0.000 1.153 82 M CA -0.443 54.943 55.300 0.143 0.000 0.924 82 M CB 2.147 34.802 32.600 0.092 0.000 1.710 82 M HN 0.806 nan 8.290 nan 0.000 0.451 83 R N 1.636 122.202 120.500 0.111 0.000 2.744 83 R HA 0.476 4.816 4.340 -0.000 0.000 0.279 83 R C -2.079 174.239 176.300 0.031 0.000 0.977 83 R CA -1.343 54.825 56.100 0.114 0.000 0.906 83 R CB 2.360 32.721 30.300 0.102 0.000 1.197 83 R HN 0.267 nan 8.270 nan 0.000 0.463 84 P HA -0.059 nan 4.420 nan 0.000 0.216 84 P C -0.287 176.969 177.300 -0.074 0.000 1.157 84 P CA 1.426 64.509 63.100 -0.028 0.000 0.880 84 P CB 0.124 31.805 31.700 -0.031 0.000 0.791 85 G N -1.882 106.864 108.800 -0.089 0.000 3.088 85 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.620 85 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.620 85 G C -0.193 174.595 174.900 -0.187 0.000 1.375 85 G CA -0.596 44.406 45.100 -0.163 0.000 1.016 85 G HN 0.030 nan 8.290 nan 0.000 0.590 86 K N 0.824 121.122 120.400 -0.169 0.000 2.849 86 K HA 0.705 5.025 4.320 -0.000 0.000 0.175 86 K C 1.387 177.880 176.600 -0.179 0.000 1.113 86 K CA 0.546 56.749 56.287 -0.140 0.000 1.286 86 K CB 0.216 32.662 32.500 -0.090 0.000 1.776 86 K HN 0.389 nan 8.250 nan 0.000 0.472 87 L N -1.238 119.909 121.223 -0.127 0.000 4.293 87 L HA 0.013 4.353 4.340 -0.000 0.000 0.441 87 L C 1.524 178.348 176.870 -0.078 0.000 0.914 87 L CA 0.121 54.914 54.840 -0.078 0.000 1.791 87 L CB 0.525 42.542 42.059 -0.071 0.000 2.207 87 L HN 0.203 nan 8.230 nan 0.000 0.614 88 S N -0.092 115.543 115.700 -0.108 0.000 2.414 88 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 88 S C 0.485 174.952 174.600 -0.222 0.000 1.022 88 S CA 0.448 58.554 58.200 -0.155 0.000 0.958 88 S CB -0.192 62.947 63.200 -0.102 0.000 0.797 88 S HN 0.370 nan 8.310 nan 0.000 0.493 89 D N 0.091 120.422 120.400 -0.116 0.000 2.369 89 D HA 0.213 4.853 4.640 -0.000 0.000 0.241 89 D C -0.137 176.070 176.300 -0.155 0.000 1.271 89 D CA 0.289 54.250 54.000 -0.065 0.000 0.942 89 D CB 0.377 41.204 40.800 0.045 0.000 1.129 89 D HN 0.195 nan 8.370 nan 0.000 0.476 90 Y N -1.421 118.906 120.300 0.045 0.000 2.853 90 Y HA 0.296 4.846 4.550 -0.000 0.000 0.332 90 Y C 0.613 176.443 175.900 -0.116 0.000 1.229 90 Y CA -0.886 57.210 58.100 -0.007 0.000 1.177 90 Y CB 0.495 39.009 38.460 0.089 0.000 1.435 90 Y HN 0.167 nan 8.280 nan 0.000 0.659 91 F N 1.066 121.151 119.950 0.224 0.000 2.837 91 F HA 0.339 4.866 4.527 -0.000 0.000 0.298 91 F C -2.370 173.519 175.800 0.148 0.000 1.161 91 F CA -1.669 56.430 58.000 0.165 0.000 1.353 91 F CB -0.081 39.017 39.000 0.164 0.000 0.951 91 F HN 0.001 nan 8.300 nan 0.000 0.508 92 P HA 0.223 nan 4.420 nan 0.000 0.286 92 P C -0.234 177.123 177.300 0.096 0.000 1.321 92 P CA -0.117 63.049 63.100 0.111 0.000 0.790 92 P CB 1.104 32.832 31.700 0.047 0.000 0.897 93 K N 2.948 123.383 120.400 0.058 0.000 2.757 93 K HA 0.186 4.506 4.320 -0.000 0.000 0.201 93 K C -1.192 175.351 176.600 -0.094 0.000 1.495 93 K CA 0.027 56.326 56.287 0.020 0.000 1.090 93 K CB -1.595 30.952 32.500 0.079 0.000 1.796 93 K HN 0.043 nan 8.250 nan 0.000 0.523 94 P HA -0.219 nan 4.420 nan 0.000 0.216 94 P C -0.314 176.689 177.300 -0.495 0.000 1.062 94 P CA 1.878 64.620 63.100 -0.596 0.000 0.995 94 P CB -0.137 30.869 31.700 -1.155 0.000 0.762 95 Y N -7.817 112.498 120.300 0.024 0.000 2.604 95 Y HA 0.458 5.008 4.550 -0.000 0.000 0.331 95 Y C -2.261 173.647 175.900 0.015 0.000 1.158 95 Y CA -2.333 55.776 58.100 0.015 0.000 1.056 95 Y CB -0.850 37.614 38.460 0.007 0.000 1.330 95 Y HN -0.194 nan 8.280 nan 0.000 0.457 96 P HA -0.007 nan 4.420 nan 0.000 0.198 96 P C -0.813 176.556 177.300 0.115 0.000 1.020 96 P CA 0.672 63.836 63.100 0.106 0.000 0.835 96 P CB 0.008 31.753 31.700 0.075 0.000 0.659 97 N N 0.474 119.228 118.700 0.090 0.000 2.407 97 N HA -0.014 4.726 4.740 -0.000 0.000 0.250 97 N C -1.871 173.695 175.510 0.093 0.000 1.236 97 N CA -0.574 52.518 53.050 0.070 0.000 0.879 97 N CB -0.262 38.250 38.487 0.041 0.000 1.088 97 N HN 0.198 nan 8.380 nan 0.000 0.450 98 P HA -0.177 nan 4.420 nan 0.000 0.220 98 P C 0.535 177.861 177.300 0.043 0.000 1.148 98 P CA 1.083 64.234 63.100 0.084 0.000 0.803 98 P CB 0.162 31.900 31.700 0.063 0.000 0.782 99 E N 0.080 120.292 120.200 0.020 0.000 2.153 99 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 99 E C 1.968 178.533 176.600 -0.058 0.000 0.988 99 E CA 1.299 57.693 56.400 -0.010 0.000 0.811 99 E CB -0.834 28.863 29.700 -0.004 0.000 0.746 99 E HN 0.222 nan 8.360 nan 0.000 0.466 100 A N 1.953 124.727 122.820 -0.077 0.000 1.972 100 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 100 A C 2.482 179.804 177.584 -0.437 0.000 1.169 100 A CA 1.576 53.493 52.037 -0.200 0.000 0.635 100 A CB -0.477 18.434 19.000 -0.148 0.000 0.810 100 A HN 0.306 nan 8.150 nan 0.000 0.446 101 A N -0.050 122.533 122.820 -0.397 0.000 1.898 101 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 101 A C 2.272 179.735 177.584 -0.202 0.000 1.181 101 A CA 1.378 53.175 52.037 -0.400 0.000 0.620 101 A CB -0.422 18.585 19.000 0.013 0.000 0.819 101 A HN 0.546 nan 8.150 nan 0.000 0.442 102 R N -0.538 119.896 120.500 -0.110 0.000 2.061 102 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 102 R C 2.566 178.819 176.300 -0.079 0.000 1.140 102 R CA 1.238 57.302 56.100 -0.061 0.000 0.940 102 R CB -0.696 29.588 30.300 -0.026 0.000 0.839 102 R HN 0.480 nan 8.270 nan 0.000 0.429 103 A N 1.558 124.320 122.820 -0.096 0.000 1.927 103 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 103 A C 2.275 179.801 177.584 -0.097 0.000 1.185 103 A CA 2.138 54.123 52.037 -0.086 0.000 0.639 103 A CB -0.689 18.258 19.000 -0.090 0.000 0.820 103 A HN 0.471 nan 8.150 nan 0.000 0.451 104 A N 0.101 122.827 122.820 -0.156 0.000 1.861 104 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 104 A C 1.697 179.233 177.584 -0.080 0.000 1.322 104 A CA 1.082 53.036 52.037 -0.139 0.000 0.601 104 A CB -0.857 18.006 19.000 -0.228 0.000 0.966 104 A HN 0.587 nan 8.150 nan 0.000 0.471 105 N N 0.699 119.352 118.700 -0.078 0.000 2.503 105 N HA -0.153 4.587 4.740 -0.000 0.000 0.189 105 N C -0.175 175.334 175.510 -0.001 0.000 1.048 105 N CA 1.154 54.191 53.050 -0.020 0.000 0.905 105 N CB -0.388 38.094 38.487 -0.009 0.000 0.951 105 N HN 0.620 nan 8.380 nan 0.000 0.446 106 N N -0.146 118.542 118.700 -0.019 0.000 4.160 106 N HA -0.128 4.612 4.740 -0.000 0.000 0.301 106 N C 0.201 175.713 175.510 0.003 0.000 2.203 106 N CA 0.758 53.803 53.050 -0.008 0.000 2.758 106 N CB -0.939 37.549 38.487 0.003 0.000 0.366 106 N HN 0.333 nan 8.380 nan 0.000 0.575 107 G N 1.641 110.440 108.800 -0.001 0.000 2.458 107 G HA2 0.164 4.124 3.960 -0.000 0.000 0.300 107 G HA3 0.164 4.124 3.960 -0.000 0.000 0.300 107 G C 0.344 175.261 174.900 0.028 0.000 0.870 107 G CA 1.549 46.656 45.100 0.011 0.000 0.987 107 G HN 1.423 nan 8.290 nan 0.000 0.503 108 A N -0.791 122.045 122.820 0.026 0.000 2.574 108 A HA 0.798 5.118 4.320 -0.000 0.000 0.297 108 A C -0.751 176.858 177.584 0.042 0.000 1.062 108 A CA -0.806 51.260 52.037 0.049 0.000 0.686 108 A CB 1.337 20.372 19.000 0.058 0.000 1.285 108 A HN 0.729 nan 8.150 nan 0.000 0.403 109 L N 1.721 122.983 121.223 0.065 0.000 2.356 109 L HA 0.538 4.878 4.340 -0.000 0.000 0.277 109 L C -2.490 174.418 176.870 0.064 0.000 0.996 109 L CA -1.731 53.150 54.840 0.068 0.000 0.822 109 L CB 1.993 44.106 42.059 0.089 0.000 1.256 109 L HN 0.373 nan 8.230 nan 0.000 0.413 110 P HA 0.202 nan 4.420 nan 0.000 0.271 110 P C -2.442 174.860 177.300 0.004 0.000 1.380 110 P CA -1.162 61.847 63.100 -0.152 0.000 0.992 110 P CB -0.111 31.198 31.700 -0.651 0.000 1.230 111 P HA -0.047 nan 4.420 nan 0.000 0.262 111 P C -0.239 177.187 177.300 0.209 0.000 1.182 111 P CA 0.252 63.459 63.100 0.179 0.000 0.761 111 P CB 0.260 32.044 31.700 0.141 0.000 0.795 112 D N 2.844 123.346 120.400 0.170 0.000 2.703 112 D HA -0.140 4.500 4.640 -0.000 0.000 0.225 112 D C 1.009 177.266 176.300 -0.072 0.000 1.119 112 D CA 0.152 54.235 54.000 0.138 0.000 0.845 112 D CB 0.543 41.496 40.800 0.255 0.000 1.182 112 D HN 0.166 nan 8.370 nan 0.000 0.493 113 L N 2.001 123.201 121.223 -0.039 0.000 2.307 113 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 113 L C 2.513 179.234 176.870 -0.247 0.000 1.099 113 L CA 0.987 55.711 54.840 -0.193 0.000 0.816 113 L CB -0.837 41.125 42.059 -0.162 0.000 0.952 113 L HN 0.478 nan 8.230 nan 0.000 0.455 114 S N -0.152 115.466 115.700 -0.136 0.000 2.423 114 S HA -0.281 4.189 4.470 -0.000 0.000 0.238 114 S C 1.525 176.113 174.600 -0.020 0.000 1.028 114 S CA 1.919 60.076 58.200 -0.071 0.000 1.000 114 S CB -0.865 62.386 63.200 0.086 0.000 0.797 114 S HN 0.668 nan 8.310 nan 0.000 0.487 115 Y N -2.013 118.243 120.300 -0.074 0.000 2.588 115 Y HA 0.554 5.104 4.550 -0.000 0.000 0.247 115 Y C 1.389 177.229 175.900 -0.100 0.000 1.157 115 Y CA -1.017 57.027 58.100 -0.093 0.000 1.215 115 Y CB -0.069 38.365 38.460 -0.044 0.000 1.245 115 Y HN -0.047 nan 8.280 nan 0.000 0.534 116 I N 0.756 121.008 120.570 -0.530 0.000 2.091 116 I HA -0.287 3.883 4.170 -0.000 0.000 0.239 116 I C 2.302 178.289 176.117 -0.216 0.000 1.061 116 I CA 1.417 62.470 61.300 -0.411 0.000 1.317 116 I CB -0.921 36.886 38.000 -0.322 0.000 1.031 116 I HN 0.274 nan 8.210 nan 0.000 0.401 117 V N 0.932 120.734 119.914 -0.186 0.000 2.278 117 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 117 V C 2.587 178.607 176.094 -0.123 0.000 1.062 117 V CA 1.897 64.108 62.300 -0.147 0.000 1.038 117 V CB -0.725 30.983 31.823 -0.191 0.000 0.646 117 V HN 0.397 nan 8.190 nan 0.000 0.447 118 R N -0.733 119.698 120.500 -0.115 0.000 2.307 118 R HA 0.105 4.445 4.340 -0.000 0.000 0.199 118 R C 1.742 177.996 176.300 -0.077 0.000 1.000 118 R CA 0.894 56.942 56.100 -0.086 0.000 1.023 118 R CB -0.120 30.137 30.300 -0.071 0.000 0.908 118 R HN 0.538 nan 8.270 nan 0.000 0.473 119 A N -0.115 122.664 122.820 -0.068 0.000 2.390 119 A HA 0.157 4.477 4.320 -0.000 0.000 0.232 119 A C 1.598 179.083 177.584 -0.165 0.000 1.233 119 A CA -0.154 51.850 52.037 -0.053 0.000 0.907 119 A CB 0.266 19.359 19.000 0.155 0.000 0.967 119 A HN -0.038 nan 8.150 nan 0.000 0.512 120 R N -0.333 120.041 120.500 -0.210 0.000 2.062 120 R HA 0.211 4.551 4.340 -0.000 0.000 0.218 120 R C -0.558 175.590 176.300 -0.253 0.000 1.161 120 R CA 0.872 56.785 56.100 -0.311 0.000 0.994 120 R CB -0.481 29.526 30.300 -0.487 0.000 0.888 120 R HN 0.673 nan 8.270 nan 0.000 0.442 121 H N -2.070 116.921 119.070 -0.131 0.000 6.228 121 H HA 0.086 4.642 4.556 -0.000 0.000 0.874 121 H C -0.398 174.954 175.328 0.040 0.000 1.950 121 H CA 0.085 56.110 56.048 -0.039 0.000 1.399 121 H CB -0.708 29.035 29.762 -0.032 0.000 4.592 121 H HN 0.726 nan 8.280 nan 0.000 0.690 122 G N 1.051 109.982 108.800 0.217 0.000 2.895 122 G HA2 0.215 4.175 3.960 -0.000 0.000 0.686 122 G HA3 0.215 4.175 3.960 -0.000 0.000 0.686 122 G C 0.586 175.579 174.900 0.155 0.000 1.108 122 G CA -0.177 45.058 45.100 0.225 0.000 0.761 122 G HN 0.943 nan 8.290 nan 0.000 0.611 123 G N 0.432 109.302 108.800 0.116 0.000 2.964 123 G HA2 0.429 4.389 3.960 -0.000 0.000 0.191 123 G HA3 0.429 4.389 3.960 -0.000 0.000 0.191 123 G C 1.088 175.999 174.900 0.018 0.000 1.978 123 G CA 0.982 46.090 45.100 0.014 0.000 0.861 123 G HN 0.796 nan 8.290 nan 0.000 0.584 124 E N 0.991 121.107 120.200 -0.140 0.000 2.204 124 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 124 E C 1.902 178.623 176.600 0.203 0.000 0.989 124 E CA 0.982 57.253 56.400 -0.215 0.000 0.824 124 E CB 0.013 29.125 29.700 -0.981 0.000 0.756 124 E HN 0.275 nan 8.360 nan 0.000 0.477 125 D N 0.005 120.628 120.400 0.372 0.000 2.123 125 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 125 D C 1.683 178.206 176.300 0.370 0.000 0.992 125 D CA 0.995 55.332 54.000 0.562 0.000 0.833 125 D CB -0.393 40.721 40.800 0.523 0.000 0.954 125 D HN 0.264 nan 8.370 nan 0.000 0.455 126 Y N 1.492 121.901 120.300 0.182 0.000 2.114 126 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 126 Y C 2.239 178.179 175.900 0.066 0.000 1.143 126 Y CA 1.391 59.558 58.100 0.111 0.000 1.135 126 Y CB -0.310 38.216 38.460 0.110 0.000 0.980 126 Y HN -0.197 nan 8.280 nan 0.000 0.499 127 V N 0.096 120.171 119.914 0.269 0.000 2.343 127 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 127 V C 2.154 178.278 176.094 0.050 0.000 1.051 127 V CA 2.063 64.450 62.300 0.144 0.000 1.036 127 V CB -1.099 30.819 31.823 0.159 0.000 0.654 127 V HN 0.534 nan 8.190 nan 0.000 0.451 128 F N 1.396 121.359 119.950 0.022 0.000 2.102 128 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 128 F C 2.596 178.267 175.800 -0.214 0.000 1.105 128 F CA 2.059 60.037 58.000 -0.036 0.000 1.239 128 F CB -0.262 38.766 39.000 0.046 0.000 0.991 128 F HN 0.072 nan 8.300 nan 0.000 0.474 129 S N 0.686 116.322 115.700 -0.107 0.000 2.399 129 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 129 S C 1.775 175.983 174.600 -0.652 0.000 1.022 129 S CA 1.213 59.113 58.200 -0.499 0.000 0.983 129 S CB -0.570 62.065 63.200 -0.943 0.000 0.803 129 S HN 0.411 nan 8.310 nan 0.000 0.480 130 L N 1.812 122.722 121.223 -0.521 0.000 1.961 130 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 130 L C 2.033 178.680 176.870 -0.371 0.000 1.075 130 L CA 1.603 56.187 54.840 -0.426 0.000 0.749 130 L CB -0.678 41.154 42.059 -0.378 0.000 0.890 130 L HN 0.226 nan 8.230 nan 0.000 0.433 131 L N -0.878 120.214 121.223 -0.218 0.000 2.021 131 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 131 L C 2.498 179.340 176.870 -0.046 0.000 1.074 131 L CA 2.124 56.935 54.840 -0.048 0.000 0.760 131 L CB -1.046 40.963 42.059 -0.084 0.000 0.889 131 L HN 0.390 nan 8.230 nan 0.000 0.433 132 T N -1.063 113.301 114.554 -0.318 0.000 2.937 132 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 132 T C 1.267 175.917 174.700 -0.083 0.000 1.051 132 T CA 1.048 62.969 62.100 -0.299 0.000 1.141 132 T CB -0.121 68.290 68.868 -0.762 0.000 0.879 132 T HN 0.480 nan 8.240 nan 0.000 0.459 133 G N 0.517 109.257 108.800 -0.099 0.000 3.530 133 G HA2 0.256 4.216 3.960 -0.000 0.000 0.269 133 G HA3 0.256 4.216 3.960 -0.000 0.000 0.269 133 G C -0.435 174.514 174.900 0.082 0.000 1.314 133 G CA -0.377 44.762 45.100 0.064 0.000 1.441 133 G HN 0.421 nan 8.290 nan 0.000 0.595 134 Y N 0.132 120.472 120.300 0.067 0.000 2.425 134 Y HA 0.359 4.909 4.550 -0.000 0.000 0.331 134 Y C 1.282 177.261 175.900 0.131 0.000 1.157 134 Y CA -0.368 57.788 58.100 0.094 0.000 1.372 134 Y CB 0.811 39.300 38.460 0.048 0.000 1.253 134 Y HN 0.429 nan 8.280 nan 0.000 0.536 135 C N 0.979 120.499 119.300 0.366 0.000 3.321 135 C HA 0.795 5.255 4.460 -0.000 0.000 0.363 135 C C -1.293 173.861 174.990 0.273 0.000 1.705 135 C CA -1.062 58.126 59.018 0.283 0.000 1.298 135 C CB 1.320 29.194 27.740 0.223 0.000 2.086 135 C HN 0.743 nan 8.230 nan 0.000 0.438 136 E N 1.431 121.676 120.200 0.075 0.000 2.191 136 E HA 0.556 4.906 4.350 -0.000 0.000 0.278 136 E C -2.796 173.549 176.600 -0.425 0.000 0.972 136 E CA -1.735 54.612 56.400 -0.087 0.000 0.804 136 E CB 0.373 30.042 29.700 -0.052 0.000 1.110 136 E HN 0.511 nan 8.360 nan 0.000 0.394 137 P HA 0.090 nan 4.420 nan 0.000 0.261 137 P C -2.273 174.752 177.300 -0.458 0.000 1.203 137 P CA -0.748 61.826 63.100 -0.875 0.000 0.767 137 P CB -0.230 31.197 31.700 -0.455 0.000 0.785 138 P HA 0.116 nan 4.420 nan 0.000 0.277 138 P C -0.191 177.031 177.300 -0.130 0.000 1.276 138 P CA -0.509 62.473 63.100 -0.196 0.000 0.788 138 P CB -0.048 31.572 31.700 -0.134 0.000 1.114 139 T N -2.472 112.036 114.554 -0.077 0.000 2.897 139 T HA 0.110 4.460 4.350 -0.000 0.000 0.304 139 T C 1.318 175.997 174.700 -0.034 0.000 1.051 139 T CA 0.593 62.664 62.100 -0.048 0.000 1.132 139 T CB -0.900 67.949 68.868 -0.031 0.000 1.066 139 T HN 0.948 nan 8.240 nan 0.000 0.518 140 G N 1.807 110.591 108.800 -0.026 0.000 2.238 140 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.270 140 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.270 140 G C 0.261 175.159 174.900 -0.003 0.000 0.977 140 G CA 0.297 45.390 45.100 -0.012 0.000 0.639 140 G HN 1.533 nan 8.290 nan 0.000 0.544 141 V N 2.470 122.380 119.914 -0.006 0.000 2.270 141 V HA 0.550 4.670 4.120 -0.000 0.000 0.263 141 V C 0.807 176.909 176.094 0.013 0.000 1.066 141 V CA -0.211 62.102 62.300 0.022 0.000 0.857 141 V CB 0.718 32.578 31.823 0.062 0.000 1.099 141 V HN 0.695 nan 8.190 nan 0.000 0.476 142 S N 5.353 121.061 115.700 0.013 0.000 2.617 142 S HA 0.785 5.255 4.470 -0.000 0.000 0.269 142 S C -0.134 174.481 174.600 0.026 0.000 1.292 142 S CA -0.684 57.520 58.200 0.006 0.000 1.010 142 S CB 1.720 64.918 63.200 -0.003 0.000 0.944 142 S HN 0.392 nan 8.310 nan 0.000 0.536 143 L N 0.310 121.541 121.223 0.014 0.000 2.755 143 L HA 0.606 4.946 4.340 -0.000 0.000 0.243 143 L C 1.211 178.074 176.870 -0.012 0.000 1.579 143 L CA -1.166 53.684 54.840 0.017 0.000 1.669 143 L CB 0.548 42.615 42.059 0.012 0.000 2.294 143 L HN 0.588 nan 8.230 nan 0.000 0.588 144 R N -0.368 120.111 120.500 -0.036 0.000 2.698 144 R HA 0.186 4.526 4.340 -0.000 0.000 0.422 144 R C -0.629 175.617 176.300 -0.090 0.000 1.073 144 R CA -0.038 56.034 56.100 -0.046 0.000 1.054 144 R CB 0.538 30.823 30.300 -0.024 0.000 1.373 144 R HN 0.512 nan 8.270 nan 0.000 0.593 145 E N -0.360 119.758 120.200 -0.137 0.000 2.450 145 E HA -0.263 4.087 4.350 -0.000 0.000 0.244 145 E C 0.665 177.104 176.600 -0.268 0.000 1.226 145 E CA 0.855 57.132 56.400 -0.204 0.000 0.720 145 E CB -0.607 28.947 29.700 -0.243 0.000 1.254 145 E HN 0.789 nan 8.360 nan 0.000 0.399 146 G N -0.878 107.734 108.800 -0.314 0.000 3.858 146 G HA2 0.140 4.100 3.960 -0.000 0.000 0.164 146 G HA3 0.140 4.100 3.960 -0.000 0.000 0.164 146 G C 0.145 174.945 174.900 -0.166 0.000 1.116 146 G CA -0.473 44.496 45.100 -0.219 0.000 0.830 146 G HN 0.097 nan 8.290 nan 0.000 0.666 147 L N 2.991 124.099 121.223 -0.193 0.000 2.407 147 L HA 0.463 4.803 4.340 -0.000 0.000 0.261 147 L C -0.020 176.814 176.870 -0.061 0.000 1.108 147 L CA -0.928 53.875 54.840 -0.062 0.000 0.995 147 L CB -0.192 41.859 42.059 -0.014 0.000 1.349 147 L HN 0.120 nan 8.230 nan 0.000 0.423 148 Y N 0.622 120.944 120.300 0.036 0.000 2.245 148 Y HA 0.039 4.589 4.550 -0.000 0.000 0.355 148 Y C 0.188 176.185 175.900 0.162 0.000 1.278 148 Y CA 0.242 58.404 58.100 0.104 0.000 1.593 148 Y CB 0.437 38.954 38.460 0.096 0.000 1.393 148 Y HN 0.234 nan 8.280 nan 0.000 0.662 149 F N 1.745 121.856 119.950 0.269 0.000 2.458 149 F HA 0.414 4.940 4.527 -0.000 0.000 0.336 149 F C -0.544 175.347 175.800 0.153 0.000 1.114 149 F CA -0.722 57.376 58.000 0.163 0.000 0.987 149 F CB 0.710 39.780 39.000 0.116 0.000 1.130 149 F HN 0.400 nan 8.300 nan 0.000 0.458 150 N N 6.887 125.280 118.700 -0.512 0.000 2.478 150 N HA 0.309 5.049 4.740 -0.000 0.000 0.291 150 N C -2.503 172.686 175.510 -0.535 0.000 1.090 150 N CA -1.679 51.119 53.050 -0.421 0.000 0.911 150 N CB 2.855 41.079 38.487 -0.437 0.000 1.546 150 N HN 0.175 nan 8.380 nan 0.000 0.500 151 P HA 0.025 nan 4.420 nan 0.000 0.219 151 P C 0.048 177.141 177.300 -0.345 0.000 1.150 151 P CA 1.112 64.009 63.100 -0.338 0.000 0.814 151 P CB 0.066 31.599 31.700 -0.279 0.000 0.787 152 Y N -1.005 119.195 120.300 -0.166 0.000 2.976 152 Y HA 0.332 4.882 4.550 -0.000 0.000 0.389 152 Y C 0.144 175.994 175.900 -0.083 0.000 1.072 152 Y CA -0.226 57.769 58.100 -0.175 0.000 1.809 152 Y CB -0.921 37.356 38.460 -0.305 0.000 1.736 152 Y HN -0.132 nan 8.280 nan 0.000 0.471 153 F N 0.932 120.828 119.950 -0.089 0.000 2.588 153 F HA 0.530 5.057 4.527 -0.000 0.000 0.314 153 F C -2.853 172.938 175.800 -0.015 0.000 1.134 153 F CA -3.242 54.758 58.000 -0.000 0.000 0.961 153 F CB 1.885 40.843 39.000 -0.069 0.000 1.239 153 F HN -0.159 nan 8.300 nan 0.000 0.448 154 P HA 0.204 nan 4.420 nan 0.000 0.257 154 P C 0.518 177.761 177.300 -0.094 0.000 1.189 154 P CA 1.824 64.759 63.100 -0.274 0.000 0.780 154 P CB 0.394 31.859 31.700 -0.391 0.000 0.772 155 G N 3.648 112.443 108.800 -0.008 0.000 2.320 155 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.242 155 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.242 155 G C 0.679 175.628 174.900 0.081 0.000 1.033 155 G CA 0.486 45.617 45.100 0.053 0.000 0.620 155 G HN 0.487 nan 8.290 nan 0.000 0.517 156 Q N -2.253 117.627 119.800 0.133 0.000 2.342 156 Q HA -0.175 4.165 4.340 -0.000 0.000 0.196 156 Q C 0.846 176.817 176.000 -0.049 0.000 0.629 156 Q CA 1.614 57.387 55.803 -0.049 0.000 1.365 156 Q CB -1.996 26.546 28.738 -0.326 0.000 1.406 156 Q HN 2.160 nan 8.270 nan 0.000 0.840 157 A N 1.252 124.152 122.820 0.135 0.000 2.774 157 A HA 0.589 4.909 4.320 -0.000 0.000 0.326 157 A C 0.141 177.727 177.584 0.003 0.000 1.478 157 A CA -0.421 51.665 52.037 0.082 0.000 1.099 157 A CB -0.298 18.771 19.000 0.114 0.000 1.148 157 A HN 0.448 nan 8.150 nan 0.000 0.519 158 I N 0.218 120.618 120.570 -0.282 0.000 2.566 158 I HA 0.750 4.920 4.170 -0.000 0.000 0.303 158 I C 0.701 176.715 176.117 -0.171 0.000 0.983 158 I CA -0.536 60.370 61.300 -0.658 0.000 1.235 158 I CB 2.141 39.505 38.000 -1.061 0.000 1.386 158 I HN 0.319 nan 8.210 nan 0.000 0.494 159 G N 6.029 114.765 108.800 -0.107 0.000 3.126 159 G HA2 0.167 4.127 3.960 -0.000 0.000 0.224 159 G HA3 0.167 4.127 3.960 -0.000 0.000 0.224 159 G C 0.345 175.312 174.900 0.113 0.000 1.142 159 G CA -0.360 44.775 45.100 0.057 0.000 0.759 159 G HN 0.631 nan 8.290 nan 0.000 0.550 160 M N 1.892 121.520 119.600 0.048 0.000 2.209 160 M HA 0.716 5.196 4.480 -0.000 0.000 0.355 160 M C -0.144 176.056 176.300 -0.168 0.000 1.171 160 M CA -0.658 54.646 55.300 0.007 0.000 1.069 160 M CB 1.602 34.230 32.600 0.046 0.000 1.622 160 M HN 0.016 nan 8.290 nan 0.000 0.459 161 A N 6.042 128.598 122.820 -0.440 0.000 2.340 161 A HA 0.641 4.961 4.320 -0.000 0.000 0.268 161 A C -2.528 174.682 177.584 -0.623 0.000 1.100 161 A CA -1.493 49.946 52.037 -0.997 0.000 0.803 161 A CB -0.343 18.148 19.000 -0.848 0.000 1.043 161 A HN 0.624 nan 8.150 nan 0.000 0.488 162 P HA 0.225 nan 4.420 nan 0.000 0.267 162 P C -2.271 174.774 177.300 -0.425 0.000 1.328 162 P CA -0.647 61.863 63.100 -0.984 0.000 0.990 162 P CB 0.010 30.930 31.700 -1.299 0.000 1.168 163 P HA 0.303 nan 4.420 nan 0.000 0.257 163 P C 0.596 177.850 177.300 -0.076 0.000 1.737 163 P CA -0.056 62.968 63.100 -0.127 0.000 1.130 163 P CB 0.319 31.969 31.700 -0.083 0.000 1.572 164 I N -1.872 118.659 120.570 -0.065 0.000 3.265 164 I HA -0.022 4.148 4.170 -0.000 0.000 0.282 164 I C 1.329 177.406 176.117 -0.067 0.000 1.207 164 I CA 0.613 61.884 61.300 -0.049 0.000 1.449 164 I CB 0.018 37.996 38.000 -0.037 0.000 1.121 164 I HN -0.027 nan 8.210 nan 0.000 0.442 165 Y N 1.650 121.918 120.300 -0.054 0.000 2.490 165 Y HA 0.177 4.727 4.550 -0.000 0.000 0.281 165 Y C 0.995 176.878 175.900 -0.029 0.000 1.174 165 Y CA 0.086 58.166 58.100 -0.033 0.000 1.295 165 Y CB 0.100 38.541 38.460 -0.032 0.000 1.062 165 Y HN 0.090 nan 8.280 nan 0.000 0.522 166 N N 2.971 121.703 118.700 0.053 0.000 2.416 166 N HA -0.113 4.627 4.740 -0.000 0.000 0.291 166 N C -0.265 175.236 175.510 -0.015 0.000 1.257 166 N CA 0.185 53.254 53.050 0.031 0.000 1.043 166 N CB 0.000 38.479 38.487 -0.014 0.000 1.441 166 N HN 0.452 nan 8.380 nan 0.000 0.490 167 E N 3.102 123.312 120.200 0.018 0.000 1.909 167 E HA 0.014 4.364 4.350 -0.000 0.000 0.253 167 E C -0.195 176.401 176.600 -0.007 0.000 1.268 167 E CA -0.297 56.087 56.400 -0.027 0.000 0.999 167 E CB 0.121 29.845 29.700 0.039 0.000 1.072 167 E HN 0.182 nan 8.360 nan 0.000 0.428 168 V N 3.613 123.504 119.914 -0.038 0.000 3.438 168 V HA 0.625 4.745 4.120 -0.000 0.000 0.298 168 V C -0.144 175.915 176.094 -0.058 0.000 1.148 168 V CA -0.859 61.410 62.300 -0.052 0.000 0.994 168 V CB 1.053 32.823 31.823 -0.088 0.000 1.236 168 V HN 0.659 nan 8.190 nan 0.000 0.455 169 L N -0.567 120.587 121.223 -0.115 0.000 5.393 169 L HA 0.154 4.494 4.340 -0.000 0.000 0.225 169 L C -0.610 176.166 176.870 -0.156 0.000 1.070 169 L CA -0.053 54.660 54.840 -0.212 0.000 0.759 169 L CB 0.199 41.913 42.059 -0.575 0.000 1.357 169 L HN 0.886 nan 8.230 nan 0.000 0.198 170 E N 1.266 121.302 120.200 -0.274 0.000 4.139 170 E HA 0.352 4.702 4.350 -0.000 0.000 0.227 170 E C -0.737 175.800 176.600 -0.106 0.000 1.187 170 E CA -0.250 56.081 56.400 -0.115 0.000 1.324 170 E CB 0.312 29.960 29.700 -0.087 0.000 1.207 170 E HN 0.462 nan 8.360 nan 0.000 0.422 171 F N 1.646 121.601 119.950 0.007 0.000 2.600 171 F HA -0.035 4.492 4.527 -0.000 0.000 0.369 171 F C 1.661 177.472 175.800 0.017 0.000 1.164 171 F CA 0.060 58.066 58.000 0.011 0.000 1.375 171 F CB -0.274 38.727 39.000 0.001 0.000 1.633 171 F HN 0.390 nan 8.300 nan 0.000 0.624 172 D N 1.073 121.552 120.400 0.133 0.000 2.632 172 D HA -0.392 4.248 4.640 -0.000 0.000 0.588 172 D C 1.932 178.289 176.300 0.094 0.000 0.941 172 D CA 2.377 56.436 54.000 0.098 0.000 1.653 172 D CB -0.325 40.526 40.800 0.085 0.000 0.356 172 D HN 0.347 nan 8.370 nan 0.000 0.482 173 D N -0.237 120.218 120.400 0.092 0.000 2.144 173 D HA 0.067 4.707 4.640 -0.000 0.000 0.200 173 D C 0.671 177.009 176.300 0.063 0.000 0.978 173 D CA 1.871 55.911 54.000 0.067 0.000 0.833 173 D CB -0.007 40.825 40.800 0.054 0.000 0.961 173 D HN 0.516 nan 8.370 nan 0.000 0.470 174 G N -0.131 108.718 108.800 0.082 0.000 2.258 174 G HA2 0.115 4.075 3.960 -0.000 0.000 0.182 174 G HA3 0.115 4.075 3.960 -0.000 0.000 0.182 174 G C -0.841 174.056 174.900 -0.005 0.000 1.790 174 G CA -0.290 44.841 45.100 0.052 0.000 1.128 174 G HN 0.084 nan 8.290 nan 0.000 0.606 175 T N 1.953 116.471 114.554 -0.061 0.000 2.928 175 T HA 0.645 4.995 4.350 -0.000 0.000 0.296 175 T C -2.896 171.489 174.700 -0.524 0.000 1.000 175 T CA -1.341 60.561 62.100 -0.329 0.000 0.989 175 T CB 2.777 71.352 68.868 -0.489 0.000 1.005 175 T HN 0.263 nan 8.240 nan 0.000 0.442 176 P HA 0.349 nan 4.420 nan 0.000 0.267 176 P C -0.302 176.773 177.300 -0.374 0.000 1.205 176 P CA -0.401 62.548 63.100 -0.252 0.000 0.765 176 P CB 0.331 31.950 31.700 -0.135 0.000 0.828 177 A N 2.771 125.483 122.820 -0.180 0.000 3.135 177 A HA 0.276 4.596 4.320 -0.000 0.000 0.253 177 A C 0.728 178.182 177.584 -0.215 0.000 1.638 177 A CA -0.217 51.778 52.037 -0.071 0.000 1.295 177 A CB -1.237 17.885 19.000 0.203 0.000 1.106 177 A HN 0.554 nan 8.150 nan 0.000 0.648 178 T N -2.449 111.992 114.554 -0.188 0.000 2.828 178 T HA 0.263 4.613 4.350 -0.000 0.000 0.290 178 T C 1.342 175.876 174.700 -0.278 0.000 1.019 178 T CA -0.529 61.467 62.100 -0.174 0.000 1.031 178 T CB 0.664 69.547 68.868 0.025 0.000 1.001 178 T HN 0.339 nan 8.240 nan 0.000 0.531 179 M N 0.616 120.090 119.600 -0.211 0.000 2.108 179 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 179 M C 2.478 178.742 176.300 -0.060 0.000 1.066 179 M CA 1.608 56.842 55.300 -0.109 0.000 1.107 179 M CB -0.614 32.089 32.600 0.172 0.000 1.356 179 M HN 0.844 nan 8.290 nan 0.000 0.406 180 S N -0.116 115.585 115.700 0.002 0.000 2.351 180 S HA -0.203 4.267 4.470 -0.000 0.000 0.220 180 S C 1.742 176.391 174.600 0.082 0.000 1.035 180 S CA 1.172 59.400 58.200 0.046 0.000 1.031 180 S CB -0.347 62.903 63.200 0.083 0.000 0.928 180 S HN 0.482 nan 8.310 nan 0.000 0.433 181 Q N 0.648 120.462 119.800 0.024 0.000 2.061 181 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 181 Q C 2.421 178.468 176.000 0.079 0.000 0.984 181 Q CA 1.708 57.519 55.803 0.012 0.000 0.846 181 Q CB -0.940 27.733 28.738 -0.108 0.000 0.902 181 Q HN 0.490 nan 8.270 nan 0.000 0.421 182 V N 0.536 120.489 119.914 0.065 0.000 2.469 182 V HA -0.222 3.898 4.120 -0.000 0.000 0.251 182 V C 2.083 178.251 176.094 0.122 0.000 1.064 182 V CA 2.222 64.601 62.300 0.133 0.000 1.066 182 V CB -0.721 31.136 31.823 0.057 0.000 0.667 182 V HN 0.361 nan 8.190 nan 0.000 0.461 183 A N 0.155 123.030 122.820 0.091 0.000 1.930 183 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 183 A C 2.381 180.204 177.584 0.399 0.000 1.175 183 A CA 1.983 54.095 52.037 0.124 0.000 0.627 183 A CB -0.665 18.223 19.000 -0.188 0.000 0.815 183 A HN 0.686 nan 8.150 nan 0.000 0.443 184 K N -0.338 120.322 120.400 0.434 0.000 2.025 184 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 184 K C 1.188 178.024 176.600 0.394 0.000 1.049 184 K CA 1.817 58.369 56.287 0.440 0.000 0.933 184 K CB -0.301 32.327 32.500 0.213 0.000 0.714 184 K HN 0.329 nan 8.250 nan 0.000 0.438 185 D N 0.787 121.356 120.400 0.282 0.000 2.097 185 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 185 D C 1.917 178.363 176.300 0.244 0.000 0.984 185 D CA 0.931 55.078 54.000 0.246 0.000 0.826 185 D CB -0.487 40.457 40.800 0.241 0.000 0.973 185 D HN 0.083 nan 8.370 nan 0.000 0.460 186 V N 0.295 120.342 119.914 0.221 0.000 2.469 186 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 186 V C 2.152 178.389 176.094 0.239 0.000 1.064 186 V CA 1.621 64.051 62.300 0.217 0.000 1.066 186 V CB -0.287 31.620 31.823 0.141 0.000 0.667 186 V HN 0.281 nan 8.190 nan 0.000 0.461 187 C N -0.741 118.694 119.300 0.225 0.000 2.475 187 C HA -0.046 4.414 4.460 -0.000 0.000 0.279 187 C C 2.742 177.709 174.990 -0.039 0.000 1.322 187 C CA 1.288 60.359 59.018 0.089 0.000 1.734 187 C CB -1.174 26.651 27.740 0.141 0.000 2.005 187 C HN 0.637 nan 8.230 nan 0.000 0.495 188 T N 1.243 115.856 114.554 0.098 0.000 2.788 188 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 188 T C 1.459 176.135 174.700 -0.041 0.000 1.044 188 T CA 1.704 63.809 62.100 0.007 0.000 1.139 188 T CB -0.393 68.570 68.868 0.157 0.000 0.867 188 T HN 0.602 nan 8.240 nan 0.000 0.454 189 F N 1.485 121.419 119.950 -0.026 0.000 2.163 189 F HA 0.101 4.628 4.527 -0.000 0.000 0.297 189 F C 1.864 177.695 175.800 0.052 0.000 1.094 189 F CA 0.880 58.898 58.000 0.030 0.000 1.290 189 F CB -0.475 38.565 39.000 0.067 0.000 1.017 189 F HN 0.028 nan 8.300 nan 0.000 0.483 190 L N 0.177 121.292 121.223 -0.179 0.000 2.083 190 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 190 L C 2.664 179.311 176.870 -0.372 0.000 1.083 190 L CA 1.549 56.182 54.840 -0.345 0.000 0.752 190 L CB -0.633 41.336 42.059 -0.149 0.000 0.899 190 L HN 0.159 nan 8.230 nan 0.000 0.433 191 R N -0.049 120.247 120.500 -0.340 0.000 2.096 191 R HA -0.274 4.066 4.340 -0.000 0.000 0.240 191 R C 2.121 178.199 176.300 -0.370 0.000 1.139 191 R CA 2.189 58.054 56.100 -0.392 0.000 0.952 191 R CB -0.952 28.993 30.300 -0.592 0.000 0.854 191 R HN 0.425 nan 8.270 nan 0.000 0.436 192 W N 0.452 121.443 121.300 -0.515 0.000 2.358 192 W HA -0.095 4.565 4.660 -0.000 0.000 0.303 192 W C 1.945 178.210 176.519 -0.422 0.000 1.208 192 W CA 2.236 59.322 57.345 -0.432 0.000 1.274 192 W CB -0.531 28.701 29.460 -0.379 0.000 1.138 192 W HN 0.234 nan 8.180 nan 0.000 0.515 193 A N 0.307 122.703 122.820 -0.707 0.000 1.968 193 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 193 A C 2.036 179.241 177.584 -0.632 0.000 1.169 193 A CA 1.914 53.413 52.037 -0.897 0.000 0.638 193 A CB -1.273 17.259 19.000 -0.779 0.000 0.812 193 A HN 0.377 nan 8.150 nan 0.000 0.446 194 A N -0.977 121.561 122.820 -0.470 0.000 1.930 194 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 194 A C 1.276 178.674 177.584 -0.310 0.000 1.176 194 A CA 1.255 53.104 52.037 -0.314 0.000 0.632 194 A CB -0.052 18.805 19.000 -0.239 0.000 0.819 194 A HN 0.472 nan 8.150 nan 0.000 0.445 195 E N -0.527 119.461 120.200 -0.353 0.000 3.108 195 E HA 0.254 4.604 4.350 -0.000 0.000 0.228 195 E C -2.321 174.088 176.600 -0.317 0.000 1.176 195 E CA -1.788 54.455 56.400 -0.261 0.000 0.881 195 E CB 1.121 30.742 29.700 -0.132 0.000 1.354 195 E HN 0.164 nan 8.360 nan 0.000 0.400 196 P HA -0.181 nan 4.420 nan 0.000 0.220 196 P C 1.103 178.352 177.300 -0.084 0.000 1.148 196 P CA 0.844 63.617 63.100 -0.545 0.000 0.803 196 P CB 0.212 31.536 31.700 -0.627 0.000 0.782 197 E N -0.491 119.673 120.200 -0.059 0.000 2.418 197 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 197 E C 1.758 178.422 176.600 0.106 0.000 1.026 197 E CA 0.635 57.054 56.400 0.033 0.000 0.862 197 E CB -1.407 28.287 29.700 -0.010 0.000 0.799 197 E HN 0.404 nan 8.360 nan 0.000 0.518 198 H N 2.035 121.109 119.070 0.005 0.000 2.312 198 H HA -0.237 4.319 4.556 -0.000 0.000 0.285 198 H C 0.765 176.139 175.328 0.076 0.000 1.120 198 H CA 2.762 58.825 56.048 0.025 0.000 1.179 198 H CB 0.092 29.850 29.762 -0.007 0.000 1.349 198 H HN 0.190 nan 8.280 nan 0.000 0.473 199 D N -0.774 119.681 120.400 0.091 0.000 2.091 199 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 199 D C 2.407 178.725 176.300 0.031 0.000 0.980 199 D CA 1.036 55.063 54.000 0.044 0.000 0.831 199 D CB -0.771 40.181 40.800 0.253 0.000 0.987 199 D HN 0.511 nan 8.370 nan 0.000 0.460 200 H N 1.405 120.491 119.070 0.027 0.000 2.422 200 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 200 H C 2.095 177.412 175.328 -0.018 0.000 1.098 200 H CA 1.778 57.835 56.048 0.015 0.000 1.315 200 H CB 0.264 30.047 29.762 0.034 0.000 1.382 200 H HN 0.132 nan 8.280 nan 0.000 0.523 201 R N 0.953 121.496 120.500 0.073 0.000 2.092 201 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 201 R C 2.054 178.312 176.300 -0.070 0.000 1.119 201 R CA 1.589 57.696 56.100 0.011 0.000 0.970 201 R CB -0.187 30.114 30.300 0.002 0.000 0.864 201 R HN 0.160 nan 8.270 nan 0.000 0.440 202 K N 0.063 120.393 120.400 -0.118 0.000 2.366 202 K HA -0.001 4.319 4.320 -0.000 0.000 0.198 202 K C 2.182 178.722 176.600 -0.099 0.000 1.044 202 K CA 0.717 56.933 56.287 -0.118 0.000 0.973 202 K CB 0.016 32.415 32.500 -0.168 0.000 0.767 202 K HN 0.198 nan 8.250 nan 0.000 0.475 203 R N 0.807 121.231 120.500 -0.127 0.000 2.093 203 R HA 0.042 4.382 4.340 -0.000 0.000 0.224 203 R C 2.099 178.310 176.300 -0.147 0.000 1.101 203 R CA 0.957 56.972 56.100 -0.142 0.000 0.979 203 R CB 0.083 30.258 30.300 -0.209 0.000 0.877 203 R HN 0.118 nan 8.270 nan 0.000 0.441 204 M N -0.725 118.772 119.600 -0.171 0.000 2.156 204 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 204 M C 2.292 178.552 176.300 -0.067 0.000 1.067 204 M CA 1.645 56.876 55.300 -0.115 0.000 1.131 204 M CB -0.356 32.196 32.600 -0.079 0.000 1.368 204 M HN 0.339 nan 8.290 nan 0.000 0.416 205 G N 0.826 109.590 108.800 -0.061 0.000 2.450 205 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 205 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 205 G C 1.463 176.339 174.900 -0.040 0.000 1.130 205 G CA 0.700 45.773 45.100 -0.044 0.000 0.760 205 G HN 0.360 nan 8.290 nan 0.000 0.557 206 L N 0.449 121.643 121.223 -0.048 0.000 2.027 206 L HA 0.096 4.436 4.340 -0.000 0.000 0.206 206 L C 2.656 179.506 176.870 -0.034 0.000 1.074 206 L CA 2.071 56.889 54.840 -0.037 0.000 0.745 206 L CB -0.486 41.550 42.059 -0.040 0.000 0.898 206 L HN 0.112 nan 8.230 nan 0.000 0.433 207 K N -0.901 119.474 120.400 -0.042 0.000 2.147 207 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 207 K C 2.119 178.704 176.600 -0.025 0.000 1.049 207 K CA 1.594 57.860 56.287 -0.034 0.000 0.936 207 K CB -0.362 32.112 32.500 -0.042 0.000 0.722 207 K HN 0.388 nan 8.250 nan 0.000 0.446 208 M N 1.139 120.724 119.600 -0.026 0.000 2.159 208 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 208 M C 1.811 178.100 176.300 -0.018 0.000 1.063 208 M CA 1.597 56.885 55.300 -0.020 0.000 1.110 208 M CB -0.248 32.340 32.600 -0.020 0.000 1.374 208 M HN 0.171 nan 8.290 nan 0.000 0.411 209 L N -0.191 121.020 121.223 -0.020 0.000 2.109 209 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 209 L C 2.384 179.244 176.870 -0.015 0.000 1.086 209 L CA 0.792 55.621 54.840 -0.018 0.000 0.760 209 L CB -0.520 41.529 42.059 -0.018 0.000 0.910 209 L HN 0.292 nan 8.230 nan 0.000 0.437 210 L N -1.375 119.839 121.223 -0.015 0.000 2.109 210 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 210 L C 2.641 179.505 176.870 -0.009 0.000 1.086 210 L CA 0.859 55.692 54.840 -0.012 0.000 0.760 210 L CB -0.329 41.723 42.059 -0.012 0.000 0.910 210 L HN 0.251 nan 8.230 nan 0.000 0.437 211 M N -1.443 118.151 119.600 -0.010 0.000 2.099 211 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 211 M C 2.350 178.647 176.300 -0.006 0.000 1.067 211 M CA 1.880 57.176 55.300 -0.007 0.000 1.124 211 M CB -0.724 31.872 32.600 -0.007 0.000 1.353 211 M HN 0.226 nan 8.290 nan 0.000 0.410 212 M N -0.080 119.515 119.600 -0.009 0.000 2.117 212 M HA -0.048 4.432 4.480 -0.000 0.000 0.262 212 M C 2.017 178.311 176.300 -0.010 0.000 1.065 212 M CA 1.559 56.853 55.300 -0.010 0.000 1.114 212 M CB -1.111 31.480 32.600 -0.016 0.000 1.361 212 M HN 0.336 nan 8.290 nan 0.000 0.408 213 G N -1.110 107.683 108.800 -0.011 0.000 2.509 213 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 213 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 213 G C 1.457 176.356 174.900 -0.001 0.000 1.124 213 G CA 0.715 45.810 45.100 -0.009 0.000 0.776 213 G HN 0.431 nan 8.290 nan 0.000 0.547 214 L N -0.480 120.743 121.223 0.001 0.000 2.200 214 L HA 0.391 4.731 4.340 -0.000 0.000 0.200 214 L C 2.652 179.530 176.870 0.012 0.000 1.072 214 L CA 0.568 55.412 54.840 0.006 0.000 0.787 214 L CB -0.087 41.974 42.059 0.004 0.000 0.957 214 L HN 0.097 nan 8.230 nan 0.000 0.459 215 L N -1.041 120.187 121.223 0.009 0.000 2.027 215 L HA -0.218 4.122 4.340 -0.000 0.000 0.206 215 L C 2.473 179.357 176.870 0.024 0.000 1.074 215 L CA 1.257 56.106 54.840 0.015 0.000 0.745 215 L CB -0.559 41.506 42.059 0.010 0.000 0.898 215 L HN 0.278 nan 8.230 nan 0.000 0.433 216 L N -0.179 121.051 121.223 0.012 0.000 1.978 216 L HA -0.226 4.114 4.340 -0.000 0.000 0.218 216 L C -0.070 176.827 176.870 0.044 0.000 1.075 216 L CA 1.979 56.823 54.840 0.006 0.000 0.767 216 L CB -1.629 40.411 42.059 -0.032 0.000 0.890 216 L HN 0.231 nan 8.230 nan 0.000 0.434 217 P HA -0.170 nan 4.420 nan 0.000 0.216 217 P C 1.928 179.316 177.300 0.146 0.000 1.153 217 P CA 1.342 64.517 63.100 0.124 0.000 0.848 217 P CB 0.044 31.791 31.700 0.080 0.000 0.787 218 L N -1.027 120.245 121.223 0.083 0.000 2.012 218 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 218 L C 2.373 179.286 176.870 0.073 0.000 1.073 218 L CA 1.526 56.402 54.840 0.060 0.000 0.748 218 L CB -1.144 40.935 42.059 0.033 0.000 0.891 218 L HN -0.129 nan 8.230 nan 0.000 0.431 219 V N -1.179 118.786 119.914 0.085 0.000 2.407 219 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 219 V C 2.203 178.385 176.094 0.146 0.000 1.055 219 V CA 1.603 63.959 62.300 0.092 0.000 1.049 219 V CB -0.704 31.164 31.823 0.076 0.000 0.662 219 V HN 0.386 nan 8.190 nan 0.000 0.455 220 Y N 1.652 121.959 120.300 0.012 0.000 2.145 220 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 220 Y C 2.405 178.323 175.900 0.030 0.000 1.145 220 Y CA 1.393 59.498 58.100 0.008 0.000 1.148 220 Y CB -0.762 37.695 38.460 -0.004 0.000 0.981 220 Y HN 0.161 nan 8.280 nan 0.000 0.507 221 A N -0.169 122.659 122.820 0.013 0.000 1.969 221 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 221 A C 2.355 179.938 177.584 -0.001 0.000 1.169 221 A CA 1.726 53.725 52.037 -0.064 0.000 0.635 221 A CB -0.743 18.249 19.000 -0.013 0.000 0.810 221 A HN 0.579 nan 8.150 nan 0.000 0.445 222 M N -0.603 119.018 119.600 0.034 0.000 2.132 222 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 222 M C 2.228 178.612 176.300 0.141 0.000 1.065 222 M CA 2.071 57.409 55.300 0.063 0.000 1.122 222 M CB -0.170 32.463 32.600 0.056 0.000 1.365 222 M HN 0.520 nan 8.290 nan 0.000 0.411 223 K N -0.034 120.439 120.400 0.121 0.000 2.155 223 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 223 K C 1.899 178.620 176.600 0.202 0.000 1.052 223 K CA 1.180 57.579 56.287 0.187 0.000 0.948 223 K CB -0.179 32.409 32.500 0.146 0.000 0.728 223 K HN 0.076 nan 8.250 nan 0.000 0.448 224 R N 0.140 120.654 120.500 0.024 0.000 2.092 224 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 224 R C 2.395 178.761 176.300 0.110 0.000 1.119 224 R CA 1.573 57.670 56.100 -0.006 0.000 0.970 224 R CB -0.797 29.368 30.300 -0.226 0.000 0.864 224 R HN 0.581 nan 8.270 nan 0.000 0.440 225 H N 1.098 120.177 119.070 0.015 0.000 2.319 225 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 225 H C 1.660 177.012 175.328 0.039 0.000 1.092 225 H CA 1.850 57.910 56.048 0.019 0.000 1.302 225 H CB 0.218 29.983 29.762 0.006 0.000 1.373 225 H HN 0.033 nan 8.280 nan 0.000 0.497 226 K N -0.397 120.039 120.400 0.059 0.000 2.155 226 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 226 K C 1.922 178.458 176.600 -0.108 0.000 1.052 226 K CA 1.071 57.320 56.287 -0.063 0.000 0.948 226 K CB -0.087 32.451 32.500 0.064 0.000 0.728 226 K HN 0.255 nan 8.250 nan 0.000 0.448 227 W N 0.595 121.854 121.300 -0.069 0.000 2.800 227 W HA 0.046 4.706 4.660 -0.000 0.000 0.249 227 W C 2.170 178.645 176.519 -0.072 0.000 1.294 227 W CA 0.291 57.601 57.345 -0.058 0.000 1.402 227 W CB -0.130 29.307 29.460 -0.038 0.000 1.126 227 W HN -0.005 nan 8.180 nan 0.000 0.652 228 S N 0.326 116.057 115.700 0.051 0.000 2.378 228 S HA -0.261 4.209 4.470 -0.000 0.000 0.229 228 S C 1.953 176.535 174.600 -0.030 0.000 1.052 228 S CA 2.054 60.251 58.200 -0.006 0.000 1.084 228 S CB -0.803 62.348 63.200 -0.082 0.000 0.950 228 S HN 0.055 nan 8.310 nan 0.000 0.440 229 V N 1.878 121.737 119.914 -0.091 0.000 2.313 229 V HA -0.246 3.874 4.120 -0.000 0.000 0.253 229 V C 2.112 178.163 176.094 -0.072 0.000 1.070 229 V CA 1.953 64.194 62.300 -0.097 0.000 1.057 229 V CB -0.745 30.992 31.823 -0.143 0.000 0.653 229 V HN 0.445 nan 8.190 nan 0.000 0.450 230 L N -1.042 120.137 121.223 -0.072 0.000 2.127 230 L HA -0.027 4.313 4.340 -0.000 0.000 0.203 230 L C 2.637 179.537 176.870 0.050 0.000 1.080 230 L CA 0.932 55.756 54.840 -0.027 0.000 0.768 230 L CB -0.622 41.398 42.059 -0.064 0.000 0.924 230 L HN 0.210 nan 8.230 nan 0.000 0.444 231 K N 0.524 120.979 120.400 0.091 0.000 2.147 231 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 231 K C 1.956 178.581 176.600 0.043 0.000 1.049 231 K CA 1.643 57.982 56.287 0.087 0.000 0.936 231 K CB -0.427 32.128 32.500 0.093 0.000 0.722 231 K HN 0.396 nan 8.250 nan 0.000 0.446 232 S N 0.830 116.544 115.700 0.023 0.000 2.557 232 S HA 0.058 4.528 4.470 -0.000 0.000 0.223 232 S C 0.553 175.156 174.600 0.005 0.000 0.969 232 S CA -0.745 57.462 58.200 0.011 0.000 0.927 232 S CB -0.250 62.952 63.200 0.004 0.000 0.806 232 S HN 0.279 nan 8.310 nan 0.000 0.489 233 R N 1.529 122.031 120.500 0.003 0.000 2.570 233 R HA 0.325 4.665 4.340 -0.000 0.000 0.277 233 R C -0.917 175.385 176.300 0.003 0.000 1.039 233 R CA -0.063 56.035 56.100 -0.004 0.000 1.065 233 R CB 0.181 30.475 30.300 -0.011 0.000 0.964 233 R HN 0.082 nan 8.270 nan 0.000 0.428 234 K N 3.801 124.202 120.400 0.002 0.000 2.244 234 K HA 0.396 4.716 4.320 -0.000 0.000 0.260 234 K C -0.712 175.894 176.600 0.009 0.000 0.951 234 K CA -0.628 55.663 56.287 0.007 0.000 0.826 234 K CB 1.807 34.312 32.500 0.008 0.000 1.108 234 K HN 0.438 nan 8.250 nan 0.000 0.433 235 L N 1.661 122.892 121.223 0.013 0.000 2.334 235 L HA 0.833 5.173 4.340 -0.000 0.000 0.272 235 L C -0.384 176.507 176.870 0.035 0.000 1.020 235 L CA -1.023 53.828 54.840 0.019 0.000 0.812 235 L CB 1.830 43.895 42.059 0.010 0.000 1.264 235 L HN 0.678 nan 8.230 nan 0.000 0.439 236 A N 1.190 124.043 122.820 0.055 0.000 2.488 236 A HA 0.606 4.926 4.320 -0.000 0.000 0.298 236 A C -2.047 175.628 177.584 0.152 0.000 1.044 236 A CA -0.390 51.696 52.037 0.082 0.000 0.693 236 A CB 1.435 20.467 19.000 0.054 0.000 1.272 236 A HN 0.518 nan 8.150 nan 0.000 0.402 237 Y N 1.839 122.138 120.300 -0.001 0.000 2.328 237 Y HA 0.639 5.189 4.550 -0.000 0.000 0.337 237 Y C 0.050 175.949 175.900 -0.002 0.000 0.966 237 Y CA -1.151 56.949 58.100 -0.001 0.000 1.136 237 Y CB 1.225 39.684 38.460 -0.001 0.000 1.170 237 Y HN 0.642 nan 8.280 nan 0.000 0.470 238 R N 6.781 127.210 120.500 -0.117 0.000 2.585 238 R HA 0.339 4.679 4.340 -0.000 0.000 0.278 238 R C -2.543 173.580 176.300 -0.294 0.000 1.663 238 R CA -1.596 54.379 56.100 -0.209 0.000 1.592 238 R CB 0.649 30.907 30.300 -0.071 0.000 1.200 238 R HN 0.514 nan 8.270 nan 0.000 0.611 239 P HA 0.253 nan 4.420 nan 0.000 0.274 239 P C -2.400 174.785 177.300 -0.190 0.000 1.237 239 P CA -1.307 61.571 63.100 -0.370 0.000 0.793 239 P CB 0.099 31.504 31.700 -0.491 0.000 0.977 240 P HA 0.172 nan 4.420 nan 0.000 0.271 240 P C -1.122 176.137 177.300 -0.069 0.000 1.218 240 P CA 0.018 63.075 63.100 -0.072 0.000 0.780 240 P CB 0.488 32.161 31.700 -0.045 0.000 0.901 241 K N 0.000 120.368 120.400 -0.054 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 241 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543