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 3i12_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAKLRVGIVF GGKSAEHEVS LQSAKNIVDA IDKTRFDVVL LGIDKAGQWH DATA SEQUENCE VNDAENYLQN ADDPAHIALR PSAISLAQVP GKHQHQLINA QNGQPLPTVD DATA SEQUENCE VIFPIVHGTL GEDGSLQGML RVANLPFVGS DVLSSAACMD KDVAKRLLRD DATA SEQUENCE AGLNIAPFIT LTRTNRHAFS FAEVESRLGL PLFVKPANQG SSVGVSKVAN DATA SEQUENCE EAQYQQAVAL AFEFDHKVVV EQGIKGREIE CAVLGNDNPQ ASTCGEIVLX DATA SEQUENCE XXXXXXXXXX XXXXXXQVVV PAQIPSEVND KIRAIAIQAY QTLGCAGMAR DATA SEQUENCE VDVFLTADNE VVINEINTLP GFTNISMYPK LWQASGLGYT DLISRLIELA DATA SEQUENCE LERHTANNAL KTT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 A N 1.263 124.078 122.820 -0.010 0.000 2.596 2 A HA 0.583 4.903 4.320 -0.000 0.000 0.305 2 A C -1.929 175.649 177.584 -0.009 0.000 1.032 2 A CA -0.784 51.250 52.037 -0.004 0.000 0.776 2 A CB 1.018 20.021 19.000 0.004 0.000 1.253 2 A HN 0.385 nan 8.150 nan 0.000 0.402 3 K N 1.590 121.987 120.400 -0.006 0.000 2.106 3 K HA 0.699 5.019 4.320 -0.000 0.000 0.246 3 K C -0.301 176.324 176.600 0.040 0.000 0.987 3 K CA -0.654 55.627 56.287 -0.010 0.000 0.904 3 K CB 1.201 33.685 32.500 -0.027 0.000 1.071 3 K HN 0.583 nan 8.250 nan 0.000 0.453 4 L N 2.539 123.811 121.223 0.082 0.000 2.513 4 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 4 L C 0.279 177.258 176.870 0.181 0.000 1.187 4 L CA 0.302 55.235 54.840 0.156 0.000 0.895 4 L CB 0.197 42.424 42.059 0.280 0.000 1.147 4 L HN 0.424 nan 8.230 nan 0.000 0.483 5 R N 2.741 123.300 120.500 0.097 0.000 2.234 5 R HA 0.345 4.685 4.340 -0.000 0.000 0.324 5 R C -0.877 175.447 176.300 0.040 0.000 1.054 5 R CA -0.453 55.688 56.100 0.068 0.000 0.912 5 R CB 1.170 31.491 30.300 0.036 0.000 1.030 5 R HN 0.333 nan 8.270 nan 0.000 0.455 6 V N 2.916 122.840 119.914 0.017 0.000 2.328 6 V HA 0.358 4.478 4.120 -0.000 0.000 0.278 6 V C 0.645 176.725 176.094 -0.023 0.000 1.021 6 V CA -0.846 61.428 62.300 -0.044 0.000 0.838 6 V CB 1.578 33.301 31.823 -0.167 0.000 0.999 6 V HN 0.911 nan 8.190 nan 0.000 0.447 7 G N 5.417 114.219 108.800 0.003 0.000 2.327 7 G HA2 0.617 4.577 3.960 -0.000 0.000 0.302 7 G HA3 0.617 4.577 3.960 -0.000 0.000 0.302 7 G C -0.443 174.469 174.900 0.020 0.000 1.113 7 G CA -0.444 44.666 45.100 0.018 0.000 0.921 7 G HN 0.674 nan 8.290 nan 0.000 0.425 8 I N 2.780 123.349 120.570 -0.003 0.000 2.304 8 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 8 I C -0.186 175.979 176.117 0.081 0.000 1.018 8 I CA -0.619 60.676 61.300 -0.008 0.000 1.260 8 I CB 1.665 39.577 38.000 -0.146 0.000 1.390 8 I HN 0.017 nan 8.210 nan 0.000 0.475 9 V N 8.075 127.992 119.914 0.005 0.000 2.370 9 V HA 0.502 4.622 4.120 -0.000 0.000 0.279 9 V C -0.289 175.761 176.094 -0.074 0.000 1.029 9 V CA -0.428 61.768 62.300 -0.174 0.000 0.870 9 V CB 0.764 32.377 31.823 -0.351 0.000 0.984 9 V HN 0.614 nan 8.190 nan 0.000 0.451 10 F N 2.130 121.875 119.950 -0.341 0.000 2.686 10 F HA 0.983 5.510 4.527 -0.000 0.000 0.311 10 F C 0.451 176.071 175.800 -0.300 0.000 1.128 10 F CA 0.018 57.843 58.000 -0.291 0.000 0.946 10 F CB 1.473 40.340 39.000 -0.222 0.000 1.336 10 F HN 0.969 nan 8.300 nan 0.000 0.457 11 G N 0.537 109.200 108.800 -0.228 0.000 2.848 11 G HA2 0.448 4.408 3.960 -0.000 0.000 0.246 11 G HA3 0.448 4.408 3.960 -0.000 0.000 0.246 11 G C 0.447 175.168 174.900 -0.297 0.000 1.374 11 G CA 0.442 45.220 45.100 -0.538 0.000 0.982 11 G HN 3.135 nan 8.290 nan 0.000 0.563 12 G N -0.747 108.016 108.800 -0.062 0.000 2.663 12 G HA2 0.365 4.325 3.960 -0.000 0.000 0.686 12 G HA3 0.365 4.325 3.960 -0.000 0.000 0.686 12 G C -0.248 174.778 174.900 0.210 0.000 1.246 12 G CA 0.630 45.752 45.100 0.037 0.000 0.795 12 G HN 1.464 nan 8.290 nan 0.000 0.627 13 K N 0.338 120.804 120.400 0.111 0.000 2.142 13 K HA 0.517 4.837 4.320 -0.000 0.000 0.250 13 K C 0.201 176.856 176.600 0.092 0.000 1.148 13 K CA 0.408 56.750 56.287 0.091 0.000 1.040 13 K CB -0.343 32.197 32.500 0.065 0.000 1.569 13 K HN 1.097 nan 8.250 nan 0.000 0.361 14 S N 1.491 117.263 115.700 0.120 0.000 2.537 14 S HA 0.387 4.857 4.470 -0.000 0.000 0.271 14 S C 0.677 175.353 174.600 0.127 0.000 1.148 14 S CA -0.182 58.086 58.200 0.112 0.000 0.868 14 S CB 1.352 64.614 63.200 0.104 0.000 1.115 14 S HN 0.436 nan 8.310 nan 0.000 0.461 15 A N 2.589 125.473 122.820 0.108 0.000 1.958 15 A HA -0.111 4.209 4.320 -0.000 0.000 0.221 15 A C 1.310 178.960 177.584 0.111 0.000 1.178 15 A CA 2.137 54.234 52.037 0.099 0.000 0.642 15 A CB -0.802 18.242 19.000 0.074 0.000 0.816 15 A HN 0.909 nan 8.150 nan 0.000 0.453 16 E N -1.697 118.578 120.200 0.125 0.000 2.368 16 E HA 0.080 4.430 4.350 -0.000 0.000 0.188 16 E C 1.104 177.819 176.600 0.191 0.000 1.061 16 E CA 0.116 56.603 56.400 0.145 0.000 0.933 16 E CB -0.203 29.588 29.700 0.151 0.000 1.091 16 E HN 0.860 nan 8.360 nan 0.000 0.458 17 H N 1.621 120.744 119.070 0.088 0.000 2.289 17 H HA -0.194 4.362 4.556 -0.000 0.000 0.296 17 H C 1.547 176.936 175.328 0.102 0.000 1.091 17 H CA 2.179 58.275 56.048 0.079 0.000 1.274 17 H CB 0.405 30.200 29.762 0.054 0.000 1.364 17 H HN 0.036 nan 8.280 nan 0.000 0.490 18 E N -0.375 119.969 120.200 0.241 0.000 2.150 18 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 18 E C 2.455 179.119 176.600 0.106 0.000 0.985 18 E CA 1.070 57.570 56.400 0.166 0.000 0.814 18 E CB -0.080 29.704 29.700 0.140 0.000 0.752 18 E HN 0.354 nan 8.360 nan 0.000 0.466 19 V N 0.327 120.315 119.914 0.124 0.000 2.343 19 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 19 V C 2.326 178.555 176.094 0.224 0.000 1.051 19 V CA 1.901 64.285 62.300 0.141 0.000 1.036 19 V CB -0.777 31.114 31.823 0.114 0.000 0.654 19 V HN 0.290 nan 8.190 nan 0.000 0.451 20 S N -0.311 115.519 115.700 0.218 0.000 2.368 20 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 20 S C 1.972 176.606 174.600 0.057 0.000 1.030 20 S CA 1.549 59.789 58.200 0.067 0.000 0.999 20 S CB -0.367 62.776 63.200 -0.096 0.000 0.844 20 S HN 0.508 nan 8.310 nan 0.000 0.459 21 L N 0.607 121.856 121.223 0.044 0.000 2.043 21 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 21 L C 2.833 179.720 176.870 0.029 0.000 1.075 21 L CA 1.758 56.649 54.840 0.085 0.000 0.752 21 L CB -0.613 41.495 42.059 0.081 0.000 0.891 21 L HN 0.451 nan 8.230 nan 0.000 0.432 22 Q N -0.948 118.881 119.800 0.048 0.000 2.096 22 Q HA -0.115 4.225 4.340 -0.000 0.000 0.197 22 Q C 2.432 178.464 176.000 0.055 0.000 0.964 22 Q CA 1.479 57.305 55.803 0.038 0.000 0.838 22 Q CB 0.066 28.831 28.738 0.045 0.000 0.906 22 Q HN 0.362 nan 8.270 nan 0.000 0.444 23 S N 0.801 116.569 115.700 0.113 0.000 2.370 23 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 23 S C 2.021 176.645 174.600 0.040 0.000 1.033 23 S CA 1.150 59.452 58.200 0.169 0.000 1.011 23 S CB -0.364 63.012 63.200 0.294 0.000 0.852 23 S HN 0.517 nan 8.310 nan 0.000 0.457 24 A N 1.560 124.316 122.820 -0.107 0.000 1.902 24 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 24 A C 2.034 179.474 177.584 -0.240 0.000 1.181 24 A CA 1.874 53.715 52.037 -0.327 0.000 0.623 24 A CB -0.541 18.006 19.000 -0.754 0.000 0.818 24 A HN 0.487 nan 8.150 nan 0.000 0.443 25 K N -0.129 120.206 120.400 -0.109 0.000 2.026 25 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 25 K C 1.874 178.491 176.600 0.029 0.000 1.048 25 K CA 1.600 57.891 56.287 0.006 0.000 0.929 25 K CB -0.303 32.194 32.500 -0.005 0.000 0.713 25 K HN 0.550 nan 8.250 nan 0.000 0.439 26 N N 0.709 119.446 118.700 0.062 0.000 2.104 26 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 26 N C 1.992 177.629 175.510 0.212 0.000 1.024 26 N CA 1.678 54.831 53.050 0.171 0.000 0.853 26 N CB -0.203 38.405 38.487 0.202 0.000 1.008 26 N HN 0.250 nan 8.380 nan 0.000 0.424 27 I N 0.870 121.481 120.570 0.068 0.000 2.179 27 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 27 I C 2.290 178.315 176.117 -0.153 0.000 1.088 27 I CA 0.768 61.986 61.300 -0.135 0.000 1.357 27 I CB -0.286 37.482 38.000 -0.388 0.000 1.051 27 I HN -0.101 nan 8.210 nan 0.000 0.409 28 V N 0.841 120.667 119.914 -0.146 0.000 2.295 28 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 28 V C 2.046 178.120 176.094 -0.033 0.000 1.049 28 V CA 2.064 64.291 62.300 -0.121 0.000 1.024 28 V CB -0.741 31.002 31.823 -0.134 0.000 0.648 28 V HN 0.398 nan 8.190 nan 0.000 0.447 29 D N 0.528 120.938 120.400 0.018 0.000 2.149 29 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 29 D C 1.981 178.315 176.300 0.057 0.000 0.990 29 D CA 1.746 55.777 54.000 0.051 0.000 0.839 29 D CB -0.182 40.661 40.800 0.072 0.000 0.948 29 D HN 0.505 nan 8.370 nan 0.000 0.460 30 A N -0.042 122.809 122.820 0.051 0.000 2.169 30 A HA 0.178 4.498 4.320 -0.000 0.000 0.210 30 A C 1.166 178.737 177.584 -0.022 0.000 1.168 30 A CA -0.398 51.661 52.037 0.037 0.000 0.813 30 A CB -0.020 19.008 19.000 0.046 0.000 0.861 30 A HN 0.217 nan 8.150 nan 0.000 0.481 31 I N 0.938 121.482 120.570 -0.043 0.000 2.752 31 I HA -0.015 4.155 4.170 -0.000 0.000 0.287 31 I C -0.241 175.931 176.117 0.093 0.000 1.188 31 I CA -0.228 61.073 61.300 0.002 0.000 1.427 31 I CB 0.521 38.502 38.000 -0.032 0.000 1.365 31 I HN 0.139 nan 8.210 nan 0.000 0.585 32 D N 7.713 128.221 120.400 0.179 0.000 2.357 32 D HA -0.031 4.609 4.640 -0.000 0.000 0.265 32 D C 0.729 177.094 176.300 0.108 0.000 1.334 32 D CA 0.092 54.171 54.000 0.131 0.000 0.984 32 D CB 0.665 41.526 40.800 0.102 0.000 1.077 32 D HN 0.358 nan 8.370 nan 0.000 0.514 33 K N 1.834 122.270 120.400 0.059 0.000 2.362 33 K HA -0.078 4.242 4.320 -0.000 0.000 0.200 33 K C 1.844 178.438 176.600 -0.009 0.000 1.046 33 K CA 0.890 57.201 56.287 0.041 0.000 0.952 33 K CB -0.614 31.904 32.500 0.028 0.000 0.753 33 K HN 0.586 nan 8.250 nan 0.000 0.466 34 T N -1.879 112.647 114.554 -0.046 0.000 2.904 34 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 34 T C 1.950 176.544 174.700 -0.177 0.000 1.059 34 T CA 0.557 62.605 62.100 -0.087 0.000 1.137 34 T CB 0.051 68.873 68.868 -0.078 0.000 0.879 34 T HN 0.147 nan 8.240 nan 0.000 0.467 35 R N -0.487 119.811 120.500 -0.336 0.000 2.223 35 R HA 0.355 4.695 4.340 -0.000 0.000 0.198 35 R C -0.621 175.237 176.300 -0.736 0.000 0.984 35 R CA 0.286 55.966 56.100 -0.699 0.000 1.018 35 R CB 0.294 29.803 30.300 -1.319 0.000 0.945 35 R HN 0.360 nan 8.270 nan 0.000 0.479 36 F N -0.188 119.756 119.950 -0.011 0.000 2.591 36 F HA 0.311 4.838 4.527 -0.000 0.000 0.309 36 F C -0.730 175.061 175.800 -0.015 0.000 1.098 36 F CA -1.727 56.266 58.000 -0.012 0.000 0.937 36 F CB 1.545 40.537 39.000 -0.013 0.000 1.250 36 F HN -0.294 nan 8.300 nan 0.000 0.447 37 D N 1.801 122.312 120.400 0.184 0.000 2.193 37 D HA 0.458 5.098 4.640 -0.000 0.000 0.244 37 D C -0.625 175.716 176.300 0.068 0.000 1.064 37 D CA -0.226 53.830 54.000 0.094 0.000 0.845 37 D CB 2.030 42.867 40.800 0.061 0.000 1.148 37 D HN 0.390 nan 8.370 nan 0.000 0.464 38 V N 0.696 120.623 119.914 0.022 0.000 2.539 38 V HA 0.652 4.772 4.120 -0.000 0.000 0.292 38 V C -0.304 175.772 176.094 -0.029 0.000 1.045 38 V CA -0.646 61.639 62.300 -0.026 0.000 0.945 38 V CB 1.676 33.450 31.823 -0.082 0.000 0.993 38 V HN 0.264 nan 8.190 nan 0.000 0.464 39 V N 6.872 126.770 119.914 -0.026 0.000 2.487 39 V HA 0.576 4.696 4.120 -0.000 0.000 0.298 39 V C -0.521 175.563 176.094 -0.017 0.000 1.028 39 V CA -0.670 61.623 62.300 -0.012 0.000 0.860 39 V CB 1.438 33.273 31.823 0.019 0.000 0.991 39 V HN 0.948 nan 8.190 nan 0.000 0.427 40 L N 7.380 128.591 121.223 -0.020 0.000 2.260 40 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 40 L C -0.403 176.525 176.870 0.096 0.000 1.057 40 L CA -0.306 54.562 54.840 0.047 0.000 0.811 40 L CB 1.198 43.195 42.059 -0.104 0.000 1.184 40 L HN 0.545 nan 8.230 nan 0.000 0.429 41 L N 4.286 125.550 121.223 0.069 0.000 2.426 41 L HA 0.410 4.750 4.340 -0.000 0.000 0.255 41 L C 0.717 177.254 176.870 -0.557 0.000 1.080 41 L CA -0.362 54.393 54.840 -0.142 0.000 0.960 41 L CB 0.910 42.895 42.059 -0.124 0.000 1.326 41 L HN 0.633 nan 8.230 nan 0.000 0.441 42 G N 2.753 111.153 108.800 -0.668 0.000 2.372 42 G HA2 0.526 4.486 3.960 -0.000 0.000 0.283 42 G HA3 0.526 4.486 3.960 -0.000 0.000 0.283 42 G C -0.401 174.132 174.900 -0.610 0.000 1.177 42 G CA -0.356 44.041 45.100 -1.171 0.000 0.842 42 G HN 0.201 nan 8.290 nan 0.000 0.503 43 I N 2.659 122.850 120.570 -0.631 0.000 2.330 43 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 43 I C 0.190 176.274 176.117 -0.054 0.000 1.001 43 I CA -1.941 59.145 61.300 -0.358 0.000 1.193 43 I CB 0.845 38.591 38.000 -0.424 0.000 1.345 43 I HN 0.645 nan 8.210 nan 0.000 0.461 44 D N 5.809 126.276 120.400 0.111 0.000 2.372 44 D HA 0.061 4.701 4.640 -0.000 0.000 0.243 44 D C 0.641 177.015 176.300 0.123 0.000 1.297 44 D CA -0.168 53.935 54.000 0.171 0.000 0.958 44 D CB 0.969 41.876 40.800 0.178 0.000 1.114 44 D HN 0.404 nan 8.370 nan 0.000 0.496 45 K N -0.749 119.644 120.400 -0.011 0.000 2.365 45 K HA 0.044 4.364 4.320 -0.000 0.000 0.199 45 K C 1.653 178.249 176.600 -0.006 0.000 1.045 45 K CA 0.771 57.002 56.287 -0.094 0.000 0.962 45 K CB -0.060 32.286 32.500 -0.257 0.000 0.759 45 K HN 0.506 nan 8.250 nan 0.000 0.469 46 A N 0.457 123.293 122.820 0.026 0.000 2.169 46 A HA 0.143 4.463 4.320 -0.000 0.000 0.212 46 A C 1.432 179.052 177.584 0.060 0.000 1.153 46 A CA 0.993 53.055 52.037 0.041 0.000 0.756 46 A CB -0.163 18.866 19.000 0.047 0.000 0.813 46 A HN 0.386 nan 8.150 nan 0.000 0.471 47 G N -1.501 107.345 108.800 0.077 0.000 2.159 47 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.227 47 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.227 47 G C -0.031 174.960 174.900 0.151 0.000 0.986 47 G CA 0.134 45.293 45.100 0.098 0.000 0.651 47 G HN 0.584 nan 8.290 nan 0.000 0.523 48 Q N -0.893 118.975 119.800 0.113 0.000 2.230 48 Q HA 0.528 4.868 4.340 -0.000 0.000 0.248 48 Q C -0.492 175.489 176.000 -0.030 0.000 0.915 48 Q CA -0.618 55.226 55.803 0.069 0.000 0.900 48 Q CB 1.140 29.881 28.738 0.006 0.000 1.229 48 Q HN 0.292 nan 8.270 nan 0.000 0.439 49 W N 1.838 122.877 121.300 -0.435 0.000 2.438 49 W HA 0.329 4.989 4.660 0.000 0.000 0.324 49 W C 0.233 176.293 176.519 -0.766 0.000 1.119 49 W CA -0.142 56.941 57.345 -0.436 0.000 1.221 49 W CB 0.861 30.175 29.460 -0.243 0.000 1.253 49 W HN 0.511 nan 8.180 nan 0.000 0.555 50 H N 0.570 119.699 119.070 0.099 0.000 2.894 50 H HA 0.508 5.064 4.556 -0.000 0.000 0.368 50 H C -0.899 174.453 175.328 0.040 0.000 1.181 50 H CA -1.060 55.026 56.048 0.063 0.000 1.146 50 H CB 1.404 31.179 29.762 0.023 0.000 1.839 50 H HN 0.047 nan 8.280 nan 0.000 0.557 51 V N 2.089 122.112 119.914 0.182 0.000 2.406 51 V HA 0.243 4.363 4.120 -0.000 0.000 0.272 51 V C 0.428 176.593 176.094 0.118 0.000 1.043 51 V CA -0.834 61.538 62.300 0.119 0.000 0.915 51 V CB 0.487 32.367 31.823 0.096 0.000 0.988 51 V HN 0.594 nan 8.190 nan 0.000 0.466 52 N N 2.707 121.469 118.700 0.102 0.000 2.518 52 N HA 0.428 5.168 4.740 -0.000 0.000 0.284 52 N C -1.085 174.473 175.510 0.081 0.000 1.230 52 N CA -0.563 52.558 53.050 0.120 0.000 0.941 52 N CB 2.178 40.786 38.487 0.201 0.000 1.219 52 N HN 0.886 nan 8.380 nan 0.000 0.560 53 D N -0.984 119.484 120.400 0.113 0.000 2.278 53 D HA 0.443 5.083 4.640 -0.000 0.000 0.245 53 D C 0.160 176.545 176.300 0.142 0.000 1.052 53 D CA -0.748 53.306 54.000 0.089 0.000 0.834 53 D CB 1.581 42.433 40.800 0.087 0.000 1.194 53 D HN 0.497 nan 8.370 nan 0.000 0.481 54 A N 3.384 126.242 122.820 0.062 0.000 2.121 54 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 54 A C 1.566 179.309 177.584 0.266 0.000 1.154 54 A CA 1.018 53.119 52.037 0.106 0.000 0.679 54 A CB -0.420 18.565 19.000 -0.024 0.000 0.795 54 A HN 0.740 nan 8.150 nan 0.000 0.458 55 E N -1.035 119.264 120.200 0.164 0.000 2.427 55 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 55 E C 0.046 176.714 176.600 0.114 0.000 1.028 55 E CA 0.568 57.041 56.400 0.122 0.000 0.864 55 E CB 0.101 29.846 29.700 0.075 0.000 0.813 55 E HN 0.530 nan 8.360 nan 0.000 0.514 56 N N -0.730 118.066 118.700 0.160 0.000 2.805 56 N HA 0.010 4.750 4.740 -0.000 0.000 0.216 56 N C -0.837 174.762 175.510 0.148 0.000 1.447 56 N CA -0.204 52.902 53.050 0.093 0.000 0.785 56 N CB -0.166 38.359 38.487 0.064 0.000 1.458 56 N HN 0.133 nan 8.380 nan 0.000 0.547 57 Y N -0.621 119.706 120.300 0.046 0.000 2.430 57 Y HA 0.577 5.127 4.550 0.000 0.000 0.248 57 Y C -0.476 175.480 175.900 0.093 0.000 1.108 57 Y CA -0.479 57.669 58.100 0.081 0.000 1.264 57 Y CB 0.586 39.124 38.460 0.130 0.000 1.172 57 Y HN -0.010 nan 8.280 nan 0.000 0.520 58 L N 2.275 123.262 121.223 -0.393 0.000 2.354 58 L HA 0.492 4.832 4.340 -0.000 0.000 0.269 58 L C -0.837 175.953 176.870 -0.132 0.000 1.005 58 L CA -1.057 53.625 54.840 -0.264 0.000 0.819 58 L CB 2.348 44.144 42.059 -0.439 0.000 1.311 58 L HN 0.069 nan 8.230 nan 0.000 0.423 59 Q N 2.019 121.788 119.800 -0.052 0.000 2.282 59 Q HA 0.347 4.687 4.340 -0.000 0.000 0.260 59 Q C -0.586 175.408 176.000 -0.009 0.000 0.964 59 Q CA -0.857 54.931 55.803 -0.026 0.000 0.880 59 Q CB 1.390 30.127 28.738 -0.002 0.000 1.286 59 Q HN 0.516 nan 8.270 nan 0.000 0.445 60 N N 0.448 119.144 118.700 -0.007 0.000 2.725 60 N HA -0.255 4.485 4.740 -0.000 0.000 0.251 60 N C 0.344 175.857 175.510 0.004 0.000 1.031 60 N CA 0.862 53.922 53.050 0.017 0.000 0.720 60 N CB -1.243 37.286 38.487 0.070 0.000 0.930 60 N HN 0.846 nan 8.380 nan 0.000 0.543 61 A N 0.066 122.862 122.820 -0.040 0.000 1.978 61 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 61 A C 1.652 179.213 177.584 -0.038 0.000 1.170 61 A CA 1.698 53.693 52.037 -0.069 0.000 0.636 61 A CB 0.002 18.929 19.000 -0.122 0.000 0.810 61 A HN 0.428 nan 8.150 nan 0.000 0.448 62 D N -0.655 119.733 120.400 -0.020 0.000 2.339 62 D HA 0.015 4.655 4.640 -0.000 0.000 0.217 62 D C -0.323 175.977 176.300 0.001 0.000 1.050 62 D CA 0.287 54.280 54.000 -0.011 0.000 0.856 62 D CB 0.186 40.981 40.800 -0.008 0.000 0.922 62 D HN 0.343 nan 8.370 nan 0.000 0.518 63 D N 0.540 120.949 120.400 0.014 0.000 2.453 63 D HA 0.157 4.797 4.640 -0.000 0.000 0.238 63 D C -1.844 174.452 176.300 -0.007 0.000 1.088 63 D CA -2.317 51.695 54.000 0.021 0.000 0.854 63 D CB 2.365 43.218 40.800 0.087 0.000 1.076 63 D HN -0.244 nan 8.370 nan 0.000 0.533 64 P HA -0.035 nan 4.420 nan 0.000 0.218 64 P C -0.147 177.112 177.300 -0.068 0.000 1.148 64 P CA 0.815 63.893 63.100 -0.037 0.000 0.822 64 P CB 0.272 31.949 31.700 -0.038 0.000 0.784 65 A N -1.714 121.008 122.820 -0.162 0.000 2.295 65 A HA 0.482 4.802 4.320 -0.000 0.000 0.318 65 A C 0.112 177.486 177.584 -0.351 0.000 1.134 65 A CA -0.080 51.786 52.037 -0.286 0.000 0.827 65 A CB -0.280 18.462 19.000 -0.431 0.000 1.136 65 A HN 0.393 nan 8.150 nan 0.000 0.493 66 H N -0.961 118.122 119.070 0.022 0.000 4.291 66 H HA -0.166 4.390 4.556 -0.000 0.000 0.127 66 H C 0.413 175.754 175.328 0.021 0.000 0.703 66 H CA 0.733 56.791 56.048 0.017 0.000 1.250 66 H CB -1.440 28.327 29.762 0.007 0.000 0.705 66 H HN 0.638 nan 8.280 nan 0.000 0.553 67 I N 1.764 122.400 120.570 0.110 0.000 2.668 67 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 67 I C 0.430 176.613 176.117 0.109 0.000 1.168 67 I CA 0.535 61.882 61.300 0.079 0.000 1.424 67 I CB 0.036 38.065 38.000 0.047 0.000 1.377 67 I HN 0.350 nan 8.210 nan 0.000 0.560 68 A N 7.371 130.248 122.820 0.096 0.000 2.539 68 A HA 0.572 4.892 4.320 -0.000 0.000 0.296 68 A C -1.371 176.286 177.584 0.121 0.000 1.073 68 A CA -0.719 51.393 52.037 0.125 0.000 0.700 68 A CB 1.440 20.488 19.000 0.080 0.000 1.296 68 A HN 0.684 nan 8.150 nan 0.000 0.405 69 L N 1.373 122.707 121.223 0.185 0.000 2.360 69 L HA 0.442 4.782 4.340 -0.000 0.000 0.276 69 L C 0.835 177.760 176.870 0.091 0.000 1.121 69 L CA -0.023 54.922 54.840 0.175 0.000 0.845 69 L CB 0.439 42.624 42.059 0.209 0.000 1.143 69 L HN 0.748 nan 8.230 nan 0.000 0.452 70 R N 6.260 126.806 120.500 0.076 0.000 2.484 70 R HA 0.227 4.567 4.340 -0.000 0.000 0.293 70 R C -2.199 174.096 176.300 -0.009 0.000 1.023 70 R CA -1.088 55.032 56.100 0.033 0.000 1.037 70 R CB 0.298 30.623 30.300 0.040 0.000 0.951 70 R HN 0.505 nan 8.270 nan 0.000 0.418 71 P HA 0.015 nan 4.420 nan 0.000 0.269 71 P C -1.187 176.034 177.300 -0.133 0.000 1.209 71 P CA -0.066 62.963 63.100 -0.117 0.000 0.776 71 P CB 1.358 33.013 31.700 -0.076 0.000 0.876 72 S N 0.888 116.433 115.700 -0.259 0.000 2.548 72 S HA 0.638 5.108 4.470 -0.000 0.000 0.286 72 S C 0.861 175.399 174.600 -0.104 0.000 1.098 72 S CA -0.158 57.943 58.200 -0.165 0.000 0.930 72 S CB 1.250 64.351 63.200 -0.166 0.000 1.070 72 S HN 0.338 nan 8.310 nan 0.000 0.480 73 A N 3.804 126.621 122.820 -0.005 0.000 1.854 73 A HA 0.283 4.603 4.320 -0.000 0.000 0.214 73 A C 0.794 178.432 177.584 0.090 0.000 1.192 73 A CA 0.737 52.794 52.037 0.033 0.000 0.611 73 A CB -0.891 18.128 19.000 0.032 0.000 0.832 73 A HN 0.809 nan 8.150 nan 0.000 0.442 74 I N 2.284 122.921 120.570 0.112 0.000 2.578 74 I HA 0.036 4.206 4.170 -0.000 0.000 0.286 74 I C 0.649 176.924 176.117 0.263 0.000 1.126 74 I CA -0.137 61.248 61.300 0.141 0.000 1.380 74 I CB 0.339 38.408 38.000 0.114 0.000 1.408 74 I HN 0.384 nan 8.210 nan 0.000 0.532 75 S N 7.438 123.256 115.700 0.197 0.000 2.654 75 S HA 0.778 5.248 4.470 -0.000 0.000 0.283 75 S C -0.570 174.041 174.600 0.017 0.000 1.180 75 S CA -0.895 57.363 58.200 0.097 0.000 1.021 75 S CB 1.718 64.959 63.200 0.067 0.000 1.018 75 S HN 0.464 nan 8.310 nan 0.000 0.532 76 L N 1.115 122.313 121.223 -0.041 0.000 2.341 76 L HA 0.863 5.203 4.340 -0.000 0.000 0.267 76 L C -0.075 176.713 176.870 -0.136 0.000 1.009 76 L CA -1.006 53.812 54.840 -0.037 0.000 0.819 76 L CB 2.059 44.142 42.059 0.041 0.000 1.323 76 L HN 0.964 nan 8.230 nan 0.000 0.425 77 A N 1.876 124.607 122.820 -0.149 0.000 2.454 77 A HA 0.664 4.984 4.320 -0.000 0.000 0.302 77 A C -1.330 176.121 177.584 -0.220 0.000 1.079 77 A CA -0.524 51.392 52.037 -0.201 0.000 0.731 77 A CB 2.113 21.037 19.000 -0.126 0.000 1.299 77 A HN 0.691 nan 8.150 nan 0.000 0.413 78 Q N 1.000 120.641 119.800 -0.264 0.000 2.309 78 Q HA 0.645 4.985 4.340 -0.000 0.000 0.264 78 Q C -1.825 174.085 176.000 -0.150 0.000 1.008 78 Q CA -0.592 55.069 55.803 -0.237 0.000 0.853 78 Q CB 1.837 30.381 28.738 -0.323 0.000 1.314 78 Q HN 0.491 nan 8.270 nan 0.000 0.448 79 V N 5.255 125.104 119.914 -0.107 0.000 2.294 79 V HA 0.343 4.463 4.120 -0.000 0.000 0.272 79 V C -2.215 173.832 176.094 -0.079 0.000 1.027 79 V CA -1.781 60.473 62.300 -0.077 0.000 0.823 79 V CB 0.751 32.548 31.823 -0.044 0.000 1.030 79 V HN 0.794 nan 8.190 nan 0.000 0.457 80 P HA 0.273 nan 4.420 nan 0.000 0.266 80 P C 1.116 178.369 177.300 -0.078 0.000 1.195 80 P CA 1.247 64.298 63.100 -0.081 0.000 0.768 80 P CB 0.833 32.493 31.700 -0.068 0.000 0.838 81 G N 1.545 110.280 108.800 -0.109 0.000 2.268 81 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.240 81 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.240 81 G C 0.172 174.967 174.900 -0.175 0.000 1.010 81 G CA -0.160 44.868 45.100 -0.121 0.000 0.618 81 G HN 0.542 nan 8.290 nan 0.000 0.516 82 K N 0.288 120.606 120.400 -0.136 0.000 2.237 82 K HA 0.479 4.799 4.320 -0.000 0.000 0.270 82 K C 0.669 177.147 176.600 -0.204 0.000 1.015 82 K CA -0.433 55.804 56.287 -0.082 0.000 0.949 82 K CB 0.343 32.841 32.500 -0.004 0.000 0.976 82 K HN 0.415 nan 8.250 nan 0.000 0.472 83 H N 0.919 120.005 119.070 0.027 0.000 2.652 83 H HA 0.125 4.681 4.556 -0.000 0.000 0.274 83 H C -0.106 175.222 175.328 -0.001 0.000 1.021 83 H CA 0.181 56.243 56.048 0.023 0.000 1.187 83 H CB 1.054 30.835 29.762 0.032 0.000 1.505 83 H HN 0.436 nan 8.280 nan 0.000 0.530 84 Q N -0.135 119.718 119.800 0.090 0.000 2.456 84 Q HA 0.185 4.525 4.340 -0.000 0.000 0.283 84 Q C -0.133 175.871 176.000 0.007 0.000 1.084 84 Q CA -0.773 55.015 55.803 -0.023 0.000 0.801 84 Q CB 2.152 30.894 28.738 0.006 0.000 1.434 84 Q HN 0.376 nan 8.270 nan 0.000 0.419 85 H N 0.571 119.653 119.070 0.021 0.000 2.655 85 H HA -0.165 4.391 4.556 0.000 0.000 0.313 85 H C 0.478 175.801 175.328 -0.008 0.000 1.141 85 H CA 0.938 56.991 56.048 0.009 0.000 1.138 85 H CB -1.070 28.698 29.762 0.010 0.000 1.446 85 H HN 0.563 nan 8.280 nan 0.000 0.415 86 Q N 0.071 119.891 119.800 0.033 0.000 2.224 86 Q HA 0.151 4.491 4.340 -0.000 0.000 0.203 86 Q C 1.098 177.084 176.000 -0.022 0.000 0.970 86 Q CA 0.816 56.614 55.803 -0.008 0.000 0.865 86 Q CB 0.472 29.187 28.738 -0.039 0.000 0.922 86 Q HN 0.495 nan 8.270 nan 0.000 0.445 87 L N 1.879 123.104 121.223 0.003 0.000 2.282 87 L HA 0.497 4.837 4.340 -0.000 0.000 0.288 87 L C -0.331 176.554 176.870 0.024 0.000 1.033 87 L CA -0.833 54.002 54.840 -0.008 0.000 0.807 87 L CB 0.966 43.042 42.059 0.028 0.000 1.209 87 L HN 0.171 nan 8.230 nan 0.000 0.423 88 I N -0.464 120.103 120.570 -0.005 0.000 2.892 88 I HA 0.488 4.658 4.170 -0.000 0.000 0.306 88 I C -0.242 175.875 176.117 -0.000 0.000 1.078 88 I CA -0.936 60.368 61.300 0.006 0.000 1.032 88 I CB 1.982 39.977 38.000 -0.009 0.000 1.229 88 I HN 0.429 nan 8.210 nan 0.000 0.435 89 N N 2.852 121.559 118.700 0.012 0.000 2.434 89 N HA 0.078 4.818 4.740 -0.000 0.000 0.268 89 N C 0.777 176.286 175.510 -0.002 0.000 1.256 89 N CA 0.676 53.735 53.050 0.014 0.000 0.914 89 N CB 1.634 40.133 38.487 0.020 0.000 1.088 89 N HN 0.867 nan 8.380 nan 0.000 0.478 90 A N 4.309 127.125 122.820 -0.008 0.000 2.119 90 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 90 A C 1.880 179.459 177.584 -0.010 0.000 1.153 90 A CA 0.858 52.882 52.037 -0.022 0.000 0.692 90 A CB -0.037 18.942 19.000 -0.036 0.000 0.799 90 A HN 0.784 nan 8.150 nan 0.000 0.458 91 Q N -0.146 119.657 119.800 0.005 0.000 2.096 91 Q HA -0.116 4.224 4.340 -0.000 0.000 0.197 91 Q C 0.804 176.805 176.000 0.001 0.000 0.964 91 Q CA 1.601 57.408 55.803 0.006 0.000 0.838 91 Q CB -0.126 28.622 28.738 0.016 0.000 0.906 91 Q HN 0.925 nan 8.270 nan 0.000 0.444 92 N N -2.566 116.134 118.700 0.001 0.000 2.118 92 N HA 0.141 4.881 4.740 -0.000 0.000 0.226 92 N C 0.823 176.329 175.510 -0.007 0.000 1.305 92 N CA 0.681 53.730 53.050 -0.002 0.000 0.890 92 N CB 0.906 39.394 38.487 0.002 0.000 1.118 92 N HN 0.167 nan 8.380 nan 0.000 0.511 93 G N 0.101 108.896 108.800 -0.010 0.000 2.205 93 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.261 93 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.261 93 G C -0.283 174.608 174.900 -0.015 0.000 0.980 93 G CA 0.237 45.328 45.100 -0.015 0.000 0.632 93 G HN 0.480 nan 8.290 nan 0.000 0.533 94 Q N 1.838 121.633 119.800 -0.008 0.000 2.247 94 Q HA 0.291 4.631 4.340 -0.000 0.000 0.288 94 Q C -1.994 174.007 176.000 0.002 0.000 1.079 94 Q CA -0.750 55.047 55.803 -0.009 0.000 0.932 94 Q CB 0.837 29.576 28.738 0.002 0.000 1.133 94 Q HN 0.376 nan 8.270 nan 0.000 0.377 95 P HA 0.063 nan 4.420 nan 0.000 0.279 95 P C -0.803 176.553 177.300 0.093 0.000 1.239 95 P CA -0.487 62.640 63.100 0.046 0.000 0.789 95 P CB 0.708 32.414 31.700 0.010 0.000 0.933 96 L N 5.102 126.395 121.223 0.116 0.000 2.467 96 L HA 0.283 4.623 4.340 -0.000 0.000 0.270 96 L C -1.817 175.168 176.870 0.192 0.000 1.205 96 L CA -1.297 53.615 54.840 0.120 0.000 0.828 96 L CB -1.291 40.822 42.059 0.089 0.000 1.101 96 L HN 0.328 nan 8.230 nan 0.000 0.479 97 P HA 0.057 nan 4.420 nan 0.000 0.267 97 P C -0.538 176.754 177.300 -0.013 0.000 1.200 97 P CA -0.372 62.795 63.100 0.113 0.000 0.772 97 P CB 0.207 31.954 31.700 0.080 0.000 0.855 98 T N 0.902 115.345 114.554 -0.185 0.000 2.870 98 T HA 0.195 4.545 4.350 -0.000 0.000 0.300 98 T C 0.070 174.724 174.700 -0.077 0.000 0.989 98 T CA -0.456 61.526 62.100 -0.197 0.000 1.139 98 T CB -0.160 68.491 68.868 -0.362 0.000 0.920 98 T HN 0.039 nan 8.240 nan 0.000 0.537 99 V N 4.821 124.713 119.914 -0.037 0.000 2.583 99 V HA 0.174 4.294 4.120 -0.000 0.000 0.287 99 V C 1.144 177.224 176.094 -0.024 0.000 1.051 99 V CA -0.265 62.029 62.300 -0.010 0.000 1.010 99 V CB 1.280 33.113 31.823 0.017 0.000 0.988 99 V HN 0.994 nan 8.190 nan 0.000 0.478 100 D N 1.990 122.381 120.400 -0.015 0.000 2.271 100 D HA 0.069 4.709 4.640 -0.000 0.000 0.206 100 D C 0.185 176.453 176.300 -0.055 0.000 0.967 100 D CA 1.111 55.094 54.000 -0.029 0.000 0.867 100 D CB 0.831 41.633 40.800 0.002 0.000 0.960 100 D HN 0.454 nan 8.370 nan 0.000 0.509 101 V N -0.223 119.669 119.914 -0.036 0.000 3.087 101 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 101 V C -0.787 175.306 176.094 -0.003 0.000 1.187 101 V CA -1.101 61.173 62.300 -0.044 0.000 0.999 101 V CB 2.892 34.671 31.823 -0.074 0.000 1.049 101 V HN -0.209 nan 8.190 nan 0.000 0.431 102 I N 2.522 123.115 120.570 0.038 0.000 2.377 102 I HA 0.460 4.630 4.170 -0.000 0.000 0.293 102 I C -0.840 175.325 176.117 0.080 0.000 0.987 102 I CA -0.404 60.940 61.300 0.074 0.000 1.185 102 I CB 1.591 39.653 38.000 0.104 0.000 1.341 102 I HN 0.826 nan 8.210 nan 0.000 0.455 103 F N 8.677 128.578 119.950 -0.081 0.000 2.293 103 F HA 0.428 4.955 4.527 -0.000 0.000 0.370 103 F C -2.096 173.628 175.800 -0.127 0.000 1.090 103 F CA -2.107 55.817 58.000 -0.127 0.000 1.133 103 F CB 1.249 40.132 39.000 -0.196 0.000 1.360 103 F HN 0.235 nan 8.300 nan 0.000 0.489 104 P HA 0.162 nan 4.420 nan 0.000 0.282 104 P C -0.294 177.058 177.300 0.087 0.000 1.262 104 P CA -0.043 63.090 63.100 0.056 0.000 0.773 104 P CB 2.185 33.859 31.700 -0.044 0.000 0.879 105 I N 3.717 124.267 120.570 -0.033 0.000 3.597 105 I HA 0.088 4.258 4.170 -0.000 0.000 0.323 105 I C -0.703 175.172 176.117 -0.403 0.000 1.535 105 I CA -0.522 60.674 61.300 -0.174 0.000 1.028 105 I CB 0.594 38.502 38.000 -0.154 0.000 1.354 105 I HN -0.085 nan 8.210 nan 0.000 0.544 106 V N 2.835 122.584 119.914 -0.275 0.000 2.397 106 V HA 0.118 4.238 4.120 -0.000 0.000 0.262 106 V C 0.194 176.159 176.094 -0.215 0.000 1.047 106 V CA -0.114 62.034 62.300 -0.253 0.000 1.003 106 V CB -0.644 31.079 31.823 -0.168 0.000 1.037 106 V HN 0.344 nan 8.190 nan 0.000 0.480 107 H N 3.444 122.519 119.070 0.009 0.000 2.629 107 H HA 0.576 5.132 4.556 0.000 0.000 0.357 107 H C 1.049 176.385 175.328 0.014 0.000 1.121 107 H CA 0.868 56.925 56.048 0.015 0.000 1.406 107 H CB 0.913 30.691 29.762 0.026 0.000 1.456 107 H HN 0.950 nan 8.280 nan 0.000 0.579 108 G N 1.146 110.025 108.800 0.132 0.000 2.498 108 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.251 108 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.251 108 G C 1.282 176.212 174.900 0.049 0.000 1.170 108 G CA 0.163 45.309 45.100 0.075 0.000 0.944 108 G HN 0.608 nan 8.290 nan 0.000 0.567 109 T N 0.591 115.175 114.554 0.050 0.000 2.592 109 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 109 T C 2.370 177.090 174.700 0.034 0.000 1.060 109 T CA 2.347 64.472 62.100 0.043 0.000 1.167 109 T CB -0.266 68.634 68.868 0.053 0.000 0.863 109 T HN 0.478 nan 8.240 nan 0.000 0.431 110 L N -0.589 120.653 121.223 0.031 0.000 2.575 110 L HA 0.347 4.687 4.340 -0.000 0.000 0.228 110 L C 2.764 179.639 176.870 0.007 0.000 1.075 110 L CA 0.400 55.255 54.840 0.026 0.000 0.867 110 L CB -0.145 41.941 42.059 0.044 0.000 1.097 110 L HN 0.327 nan 8.230 nan 0.000 0.485 111 G N -0.614 108.182 108.800 -0.007 0.000 2.494 111 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 111 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 111 G C 1.338 176.217 174.900 -0.034 0.000 1.140 111 G CA 0.268 45.345 45.100 -0.038 0.000 0.801 111 G HN 0.329 nan 8.290 nan 0.000 0.536 112 E N 0.503 120.700 120.200 -0.006 0.000 2.476 112 E HA 0.010 4.360 4.350 -0.000 0.000 0.199 112 E C 0.899 177.501 176.600 0.003 0.000 1.021 112 E CA 0.370 56.773 56.400 0.006 0.000 0.907 112 E CB 0.333 30.056 29.700 0.039 0.000 0.974 112 E HN 0.439 nan 8.360 nan 0.000 0.489 113 D N -1.420 118.980 120.400 0.001 0.000 2.402 113 D HA 0.135 4.775 4.640 -0.000 0.000 0.216 113 D C 1.133 177.433 176.300 -0.001 0.000 1.128 113 D CA 0.499 54.502 54.000 0.004 0.000 0.833 113 D CB 0.560 41.367 40.800 0.012 0.000 0.971 113 D HN 0.203 nan 8.370 nan 0.000 0.503 114 G N -0.284 108.507 108.800 -0.014 0.000 2.213 114 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.226 114 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.226 114 G C 1.351 176.232 174.900 -0.032 0.000 0.992 114 G CA 0.344 45.433 45.100 -0.018 0.000 0.632 114 G HN 0.316 nan 8.290 nan 0.000 0.511 115 S N -0.139 115.547 115.700 -0.024 0.000 2.357 115 S HA 0.036 4.506 4.470 -0.000 0.000 0.221 115 S C 2.203 176.778 174.600 -0.042 0.000 1.031 115 S CA 1.554 59.742 58.200 -0.020 0.000 0.982 115 S CB -0.191 63.010 63.200 0.002 0.000 0.853 115 S HN 0.749 nan 8.310 nan 0.000 0.458 116 L N 1.957 123.151 121.223 -0.047 0.000 2.046 116 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 116 L C 2.007 178.757 176.870 -0.199 0.000 1.077 116 L CA 1.822 56.626 54.840 -0.061 0.000 0.747 116 L CB -0.862 41.171 42.059 -0.044 0.000 0.896 116 L HN 0.111 nan 8.230 nan 0.000 0.432 117 Q N -0.038 119.595 119.800 -0.278 0.000 2.124 117 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 117 Q C 2.202 178.043 176.000 -0.265 0.000 0.977 117 Q CA 1.569 57.065 55.803 -0.512 0.000 0.850 117 Q CB -1.031 27.529 28.738 -0.296 0.000 0.901 117 Q HN 0.607 nan 8.270 nan 0.000 0.429 118 G N 0.557 109.286 108.800 -0.118 0.000 2.402 118 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 118 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 118 G C 1.432 176.294 174.900 -0.064 0.000 1.162 118 G CA 0.896 45.964 45.100 -0.053 0.000 0.777 118 G HN 0.412 nan 8.290 nan 0.000 0.539 119 M N 0.077 119.625 119.600 -0.088 0.000 2.108 119 M HA 0.021 4.501 4.480 -0.000 0.000 0.261 119 M C 2.325 178.567 176.300 -0.097 0.000 1.066 119 M CA 1.489 56.731 55.300 -0.098 0.000 1.107 119 M CB -0.249 32.286 32.600 -0.109 0.000 1.356 119 M HN 0.182 nan 8.290 nan 0.000 0.406 120 L N -0.398 120.745 121.223 -0.134 0.000 2.093 120 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 120 L C 2.843 179.738 176.870 0.041 0.000 1.085 120 L CA 1.380 56.166 54.840 -0.091 0.000 0.755 120 L CB -0.893 40.990 42.059 -0.293 0.000 0.904 120 L HN 0.438 nan 8.230 nan 0.000 0.435 121 R N 0.337 120.877 120.500 0.067 0.000 2.073 121 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 121 R C 2.208 178.547 176.300 0.064 0.000 1.134 121 R CA 1.637 57.831 56.100 0.157 0.000 0.952 121 R CB -0.198 30.194 30.300 0.153 0.000 0.850 121 R HN 0.153 nan 8.270 nan 0.000 0.433 122 V N 1.045 120.963 119.914 0.006 0.000 2.407 122 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 122 V C 2.197 178.258 176.094 -0.055 0.000 1.055 122 V CA 1.812 64.096 62.300 -0.027 0.000 1.049 122 V CB -0.590 31.205 31.823 -0.047 0.000 0.662 122 V HN 0.516 nan 8.190 nan 0.000 0.455 123 A N -0.225 122.564 122.820 -0.052 0.000 2.252 123 A HA -0.017 4.303 4.320 -0.000 0.000 0.207 123 A C 0.927 178.477 177.584 -0.057 0.000 1.194 123 A CA 0.672 52.666 52.037 -0.072 0.000 0.809 123 A CB -1.051 17.907 19.000 -0.070 0.000 0.814 123 A HN 0.764 nan 8.150 nan 0.000 0.482 124 N N -1.637 117.059 118.700 -0.007 0.000 2.710 124 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 124 N C -0.752 174.825 175.510 0.112 0.000 1.059 124 N CA 0.581 53.685 53.050 0.089 0.000 0.720 124 N CB -1.439 37.041 38.487 -0.011 0.000 0.983 124 N HN 0.542 nan 8.380 nan 0.000 0.544 125 L N 0.448 121.729 121.223 0.097 0.000 2.257 125 L HA 0.407 4.747 4.340 -0.000 0.000 0.290 125 L C -1.883 175.035 176.870 0.080 0.000 1.044 125 L CA -1.857 53.012 54.840 0.048 0.000 0.810 125 L CB 0.864 42.962 42.059 0.065 0.000 1.193 125 L HN -0.161 nan 8.230 nan 0.000 0.425 126 P HA 0.009 nan 4.420 nan 0.000 0.265 126 P C -1.078 176.239 177.300 0.029 0.000 1.187 126 P CA 0.282 63.231 63.100 -0.253 0.000 0.766 126 P CB 0.280 31.706 31.700 -0.456 0.000 0.820 127 F N 0.575 120.472 119.950 -0.088 0.000 2.641 127 F HA 0.516 5.043 4.527 -0.000 0.000 0.308 127 F C -0.964 174.743 175.800 -0.156 0.000 1.105 127 F CA -1.804 56.131 58.000 -0.108 0.000 0.964 127 F CB 0.501 39.461 39.000 -0.068 0.000 1.294 127 F HN 0.212 nan 8.300 nan 0.000 0.442 128 V N 3.905 123.773 119.914 -0.076 0.000 2.740 128 V HA 0.738 4.858 4.120 -0.000 0.000 0.303 128 V C 0.440 176.468 176.094 -0.111 0.000 1.054 128 V CA 1.100 63.233 62.300 -0.279 0.000 1.106 128 V CB 0.288 31.676 31.823 -0.726 0.000 0.957 128 V HN 2.372 nan 8.190 nan 0.000 0.486 129 G N 4.391 113.095 108.800 -0.161 0.000 2.610 129 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.304 129 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.304 129 G C -0.189 174.712 174.900 0.002 0.000 1.309 129 G CA -0.272 44.785 45.100 -0.072 0.000 0.906 129 G HN 1.441 nan 8.290 nan 0.000 0.521 130 S N 0.327 116.042 115.700 0.025 0.000 2.593 130 S HA 0.473 4.942 4.470 -0.000 0.000 0.269 130 S C 0.593 175.293 174.600 0.168 0.000 1.334 130 S CA -0.030 58.180 58.200 0.017 0.000 1.015 130 S CB 1.387 64.564 63.200 -0.039 0.000 0.912 130 S HN 0.704 nan 8.310 nan 0.000 0.541 131 D N 0.153 120.626 120.400 0.123 0.000 2.496 131 D HA 0.245 4.885 4.640 -0.000 0.000 0.283 131 D C 1.538 177.922 176.300 0.141 0.000 1.214 131 D CA -0.444 53.699 54.000 0.239 0.000 1.089 131 D CB 0.788 41.658 40.800 0.117 0.000 1.141 131 D HN 0.196 nan 8.370 nan 0.000 0.580 132 V N 0.350 120.337 119.914 0.121 0.000 2.237 132 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 132 V C 2.375 178.487 176.094 0.031 0.000 1.046 132 V CA 1.417 63.752 62.300 0.058 0.000 1.007 132 V CB -0.507 31.345 31.823 0.048 0.000 0.638 132 V HN 0.427 nan 8.190 nan 0.000 0.445 133 L N 0.079 121.317 121.223 0.025 0.000 2.005 133 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 133 L C 2.647 179.517 176.870 -0.000 0.000 1.072 133 L CA 2.477 57.323 54.840 0.011 0.000 0.744 133 L CB -1.016 41.047 42.059 0.007 0.000 0.895 133 L HN 0.340 nan 8.230 nan 0.000 0.433 134 S N -1.239 114.455 115.700 -0.010 0.000 2.370 134 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 134 S C 2.094 176.679 174.600 -0.025 0.000 1.033 134 S CA 1.735 59.915 58.200 -0.034 0.000 1.011 134 S CB -0.427 62.731 63.200 -0.070 0.000 0.852 134 S HN 0.661 nan 8.310 nan 0.000 0.457 135 S N 1.371 117.067 115.700 -0.006 0.000 2.368 135 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 135 S C 2.239 176.837 174.600 -0.003 0.000 1.030 135 S CA 1.123 59.321 58.200 -0.003 0.000 0.999 135 S CB -0.735 62.470 63.200 0.008 0.000 0.844 135 S HN 0.721 nan 8.310 nan 0.000 0.459 136 A N 1.467 124.288 122.820 0.002 0.000 1.898 136 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 136 A C 2.335 179.920 177.584 0.002 0.000 1.181 136 A CA 1.651 53.691 52.037 0.005 0.000 0.620 136 A CB -1.001 18.005 19.000 0.010 0.000 0.819 136 A HN 0.513 nan 8.150 nan 0.000 0.442 137 A N -1.259 121.560 122.820 -0.002 0.000 1.929 137 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 137 A C 2.204 179.779 177.584 -0.015 0.000 1.176 137 A CA 1.549 53.583 52.037 -0.005 0.000 0.628 137 A CB -1.093 17.903 19.000 -0.007 0.000 0.816 137 A HN 0.582 nan 8.150 nan 0.000 0.444 138 C N -1.625 117.663 119.300 -0.020 0.000 2.448 138 C HA 0.030 4.490 4.460 -0.000 0.000 0.280 138 C C 2.556 177.533 174.990 -0.022 0.000 1.398 138 C CA 1.348 60.352 59.018 -0.024 0.000 1.774 138 C CB -0.935 26.791 27.740 -0.024 0.000 1.888 138 C HN 0.662 nan 8.230 nan 0.000 0.519 139 M N 0.752 120.344 119.600 -0.014 0.000 2.447 139 M HA 0.130 4.610 4.480 -0.000 0.000 0.264 139 M C 0.523 176.813 176.300 -0.017 0.000 1.095 139 M CA 1.141 56.434 55.300 -0.012 0.000 1.125 139 M CB -0.443 32.156 32.600 -0.001 0.000 1.389 139 M HN 0.144 nan 8.290 nan 0.000 0.459 140 D N 0.490 120.881 120.400 -0.015 0.000 2.428 140 D HA 0.103 4.743 4.640 -0.000 0.000 0.221 140 D C 0.472 176.751 176.300 -0.035 0.000 1.123 140 D CA 0.111 54.103 54.000 -0.014 0.000 0.869 140 D CB 0.686 41.489 40.800 0.005 0.000 1.032 140 D HN 0.200 nan 8.370 nan 0.000 0.506 141 K N 2.267 122.632 120.400 -0.058 0.000 2.103 141 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 141 K C 1.345 177.859 176.600 -0.144 0.000 1.048 141 K CA 1.486 57.711 56.287 -0.105 0.000 0.930 141 K CB 0.137 32.566 32.500 -0.119 0.000 0.716 141 K HN 0.399 nan 8.250 nan 0.000 0.444 142 D N 0.422 120.772 120.400 -0.083 0.000 2.097 142 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 142 D C 1.802 178.108 176.300 0.009 0.000 0.989 142 D CA 1.374 55.358 54.000 -0.026 0.000 0.827 142 D CB 0.025 40.871 40.800 0.077 0.000 0.966 142 D HN 0.032 nan 8.370 nan 0.000 0.456 143 V N -0.015 119.907 119.914 0.013 0.000 2.358 143 V HA -0.047 4.073 4.120 -0.000 0.000 0.246 143 V C 2.232 178.328 176.094 0.004 0.000 1.047 143 V CA 2.033 64.349 62.300 0.025 0.000 1.035 143 V CB -0.888 30.954 31.823 0.031 0.000 0.658 143 V HN 0.279 nan 8.190 nan 0.000 0.452 144 A N 0.381 123.185 122.820 -0.027 0.000 1.892 144 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 144 A C 2.265 179.821 177.584 -0.047 0.000 1.188 144 A CA 2.471 54.486 52.037 -0.037 0.000 0.631 144 A CB -0.703 18.264 19.000 -0.054 0.000 0.822 144 A HN 0.655 nan 8.150 nan 0.000 0.447 145 K N -0.813 119.523 120.400 -0.106 0.000 2.097 145 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 145 K C 2.315 178.927 176.600 0.020 0.000 1.050 145 K CA 1.378 57.583 56.287 -0.137 0.000 0.938 145 K CB -0.161 32.044 32.500 -0.491 0.000 0.718 145 K HN 0.392 nan 8.250 nan 0.000 0.442 146 R N 0.523 121.075 120.500 0.086 0.000 2.092 146 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 146 R C 2.268 178.617 176.300 0.083 0.000 1.119 146 R CA 0.980 57.167 56.100 0.146 0.000 0.970 146 R CB -0.276 30.115 30.300 0.152 0.000 0.864 146 R HN 0.166 nan 8.270 nan 0.000 0.440 147 L N 0.495 121.747 121.223 0.049 0.000 2.056 147 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 147 L C 2.340 179.230 176.870 0.033 0.000 1.078 147 L CA 1.113 55.974 54.840 0.035 0.000 0.749 147 L CB -0.368 41.703 42.059 0.020 0.000 0.901 147 L HN 0.179 nan 8.230 nan 0.000 0.433 148 L N -0.453 120.785 121.223 0.026 0.000 2.017 148 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 148 L C 2.838 179.734 176.870 0.042 0.000 1.073 148 L CA 1.373 56.229 54.840 0.026 0.000 0.745 148 L CB -0.546 41.519 42.059 0.011 0.000 0.894 148 L HN 0.270 nan 8.230 nan 0.000 0.432 149 R N 0.510 121.048 120.500 0.062 0.000 2.081 149 R HA -0.240 4.100 4.340 -0.000 0.000 0.235 149 R C 1.945 178.281 176.300 0.059 0.000 1.131 149 R CA 2.191 58.337 56.100 0.076 0.000 0.960 149 R CB -0.335 30.038 30.300 0.122 0.000 0.856 149 R HN 0.350 nan 8.270 nan 0.000 0.436 150 D N -0.127 120.307 120.400 0.056 0.000 2.149 150 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 150 D C 1.529 177.851 176.300 0.036 0.000 0.990 150 D CA 1.494 55.521 54.000 0.044 0.000 0.839 150 D CB -0.025 40.800 40.800 0.042 0.000 0.948 150 D HN 0.421 nan 8.370 nan 0.000 0.460 151 A N -0.874 121.967 122.820 0.035 0.000 2.239 151 A HA 0.362 4.682 4.320 -0.000 0.000 0.209 151 A C 1.885 179.487 177.584 0.030 0.000 1.171 151 A CA 1.079 53.135 52.037 0.030 0.000 0.768 151 A CB -0.655 18.363 19.000 0.030 0.000 0.790 151 A HN 0.536 nan 8.150 nan 0.000 0.478 152 G N -1.683 107.137 108.800 0.033 0.000 2.141 152 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 152 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 152 G C 0.031 174.950 174.900 0.032 0.000 0.982 152 G CA 0.341 45.460 45.100 0.031 0.000 0.662 152 G HN 0.443 nan 8.290 nan 0.000 0.527 153 L N 0.272 121.515 121.223 0.034 0.000 2.399 153 L HA 0.494 4.834 4.340 -0.000 0.000 0.265 153 L C 0.295 177.187 176.870 0.038 0.000 1.089 153 L CA -1.259 53.600 54.840 0.032 0.000 0.802 153 L CB 0.701 42.777 42.059 0.028 0.000 1.180 153 L HN -0.003 nan 8.230 nan 0.000 0.454 154 N N 2.267 120.989 118.700 0.037 0.000 2.472 154 N HA 0.512 5.252 4.740 -0.000 0.000 0.277 154 N C -0.642 174.899 175.510 0.050 0.000 1.081 154 N CA -0.207 52.871 53.050 0.047 0.000 0.973 154 N CB 1.423 39.937 38.487 0.046 0.000 1.105 154 N HN 0.442 nan 8.380 nan 0.000 0.470 155 I N -2.076 118.532 120.570 0.063 0.000 3.108 155 I HA 0.747 4.917 4.170 -0.000 0.000 0.312 155 I C -0.104 176.064 176.117 0.085 0.000 1.095 155 I CA -1.539 59.795 61.300 0.056 0.000 1.000 155 I CB 1.607 39.620 38.000 0.022 0.000 1.229 155 I HN 0.298 nan 8.210 nan 0.000 0.454 156 A N 2.694 125.559 122.820 0.075 0.000 2.454 156 A HA 0.579 4.899 4.320 -0.000 0.000 0.260 156 A C -2.365 175.329 177.584 0.184 0.000 1.106 156 A CA -1.240 50.851 52.037 0.090 0.000 0.780 156 A CB -0.953 18.081 19.000 0.057 0.000 1.044 156 A HN 0.584 nan 8.150 nan 0.000 0.498 157 P HA 0.236 nan 4.420 nan 0.000 0.263 157 P C -0.576 176.899 177.300 0.292 0.000 1.175 157 P CA 0.829 64.052 63.100 0.205 0.000 0.761 157 P CB -0.036 31.714 31.700 0.084 0.000 0.794 158 F N 0.723 120.671 119.950 -0.003 0.000 2.741 158 F HA 0.737 5.264 4.527 -0.000 0.000 0.313 158 F C -1.696 174.081 175.800 -0.038 0.000 1.153 158 F CA -1.302 56.690 58.000 -0.014 0.000 0.931 158 F CB 1.015 40.013 39.000 -0.004 0.000 1.335 158 F HN 0.040 nan 8.300 nan 0.000 0.460 159 I N 1.086 121.600 120.570 -0.093 0.000 2.785 159 I HA 0.522 4.692 4.170 -0.000 0.000 0.302 159 I C -0.802 175.301 176.117 -0.023 0.000 1.069 159 I CA -0.893 60.256 61.300 -0.252 0.000 1.045 159 I CB 2.667 40.445 38.000 -0.370 0.000 1.236 159 I HN 0.850 nan 8.210 nan 0.000 0.429 160 T N 5.931 120.459 114.554 -0.043 0.000 2.792 160 T HA 0.622 4.972 4.350 -0.000 0.000 0.280 160 T C -0.782 173.927 174.700 0.015 0.000 0.990 160 T CA -0.576 61.559 62.100 0.058 0.000 0.960 160 T CB 0.501 69.479 68.868 0.183 0.000 0.939 160 T HN 0.346 nan 8.240 nan 0.000 0.439 161 L N 4.899 126.138 121.223 0.026 0.000 2.312 161 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 161 L C 1.143 178.187 176.870 0.290 0.000 1.070 161 L CA -0.872 54.059 54.840 0.152 0.000 0.805 161 L CB 1.579 43.756 42.059 0.195 0.000 1.174 161 L HN 0.892 nan 8.230 nan 0.000 0.434 162 T N -1.491 113.269 114.554 0.344 0.000 2.927 162 T HA 0.404 4.754 4.350 -0.000 0.000 0.286 162 T C 1.003 175.869 174.700 0.276 0.000 1.040 162 T CA -0.948 61.372 62.100 0.367 0.000 1.010 162 T CB 1.511 70.511 68.868 0.219 0.000 1.177 162 T HN 0.565 nan 8.240 nan 0.000 0.546 163 R N 0.095 120.673 120.500 0.131 0.000 2.152 163 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 163 R C 2.372 178.641 176.300 -0.052 0.000 1.117 163 R CA 1.769 57.778 56.100 -0.151 0.000 0.981 163 R CB -1.046 29.178 30.300 -0.126 0.000 0.870 163 R HN 0.903 nan 8.270 nan 0.000 0.451 164 T N -0.292 114.284 114.554 0.038 0.000 3.014 164 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 164 T C 1.368 176.120 174.700 0.086 0.000 1.078 164 T CA 1.026 63.160 62.100 0.056 0.000 1.135 164 T CB -0.159 68.742 68.868 0.054 0.000 0.895 164 T HN 0.323 nan 8.240 nan 0.000 0.480 165 N N 1.493 120.269 118.700 0.127 0.000 2.205 165 N HA 0.042 4.782 4.740 -0.000 0.000 0.201 165 N C 1.616 177.267 175.510 0.235 0.000 1.128 165 N CA -0.212 52.948 53.050 0.184 0.000 0.867 165 N CB -0.542 38.107 38.487 0.270 0.000 0.996 165 N HN 0.621 nan 8.380 nan 0.000 0.503 166 R N -0.198 120.359 120.500 0.095 0.000 2.193 166 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 166 R C 0.373 176.638 176.300 -0.058 0.000 1.110 166 R CA 1.386 57.500 56.100 0.025 0.000 0.988 166 R CB -0.755 29.421 30.300 -0.206 0.000 0.871 166 R HN 0.393 nan 8.270 nan 0.000 0.458 167 H N 0.042 119.216 119.070 0.175 0.000 2.592 167 H HA 0.343 4.899 4.556 -0.000 0.000 0.265 167 H C 2.064 177.455 175.328 0.105 0.000 0.955 167 H CA 0.407 56.539 56.048 0.140 0.000 1.175 167 H CB 0.502 30.305 29.762 0.069 0.000 1.433 167 H HN 0.375 nan 8.280 nan 0.000 0.537 168 A N 1.229 124.118 122.820 0.114 0.000 1.884 168 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 168 A C 0.439 177.912 177.584 -0.186 0.000 1.197 168 A CA 1.185 53.124 52.037 -0.164 0.000 0.637 168 A CB -0.782 17.912 19.000 -0.511 0.000 0.827 168 A HN 0.269 nan 8.150 nan 0.000 0.450 169 F N 0.552 120.566 119.950 0.107 0.000 2.408 169 F HA 0.449 4.976 4.527 -0.000 0.000 0.344 169 F C 0.993 176.875 175.800 0.136 0.000 1.112 169 F CA -0.302 57.756 58.000 0.096 0.000 1.096 169 F CB 1.208 40.265 39.000 0.094 0.000 1.129 169 F HN 0.161 nan 8.300 nan 0.000 0.486 170 S N 2.837 118.677 115.700 0.234 0.000 2.652 170 S HA 0.209 4.679 4.470 -0.000 0.000 0.270 170 S C 0.833 175.501 174.600 0.113 0.000 1.243 170 S CA -0.698 57.625 58.200 0.206 0.000 0.999 170 S CB 0.727 64.008 63.200 0.136 0.000 0.973 170 S HN 0.666 nan 8.310 nan 0.000 0.544 171 F N 1.888 121.797 119.950 -0.068 0.000 2.115 171 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 171 F C 2.396 178.074 175.800 -0.203 0.000 1.092 171 F CA 2.004 59.798 58.000 -0.344 0.000 1.245 171 F CB -1.029 37.856 39.000 -0.192 0.000 0.995 171 F HN 0.747 nan 8.300 nan 0.000 0.481 172 A N -0.337 122.440 122.820 -0.072 0.000 1.933 172 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 172 A C 2.304 179.785 177.584 -0.171 0.000 1.175 172 A CA 1.786 53.738 52.037 -0.141 0.000 0.628 172 A CB -0.909 18.100 19.000 0.016 0.000 0.814 172 A HN 0.586 nan 8.150 nan 0.000 0.444 173 E N -0.174 119.974 120.200 -0.087 0.000 2.028 173 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 173 E C 2.056 178.617 176.600 -0.065 0.000 0.984 173 E CA 1.371 57.754 56.400 -0.029 0.000 0.800 173 E CB -0.147 29.592 29.700 0.066 0.000 0.758 173 E HN 0.319 nan 8.360 nan 0.000 0.448 174 V N 1.800 121.647 119.914 -0.111 0.000 2.278 174 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 174 V C 2.473 178.401 176.094 -0.277 0.000 1.062 174 V CA 2.356 64.536 62.300 -0.200 0.000 1.038 174 V CB -0.593 31.013 31.823 -0.361 0.000 0.646 174 V HN 0.373 nan 8.190 nan 0.000 0.447 175 E N 0.299 120.226 120.200 -0.455 0.000 2.106 175 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 175 E C 2.377 178.833 176.600 -0.240 0.000 0.984 175 E CA 1.455 57.582 56.400 -0.455 0.000 0.806 175 E CB -0.048 29.214 29.700 -0.731 0.000 0.750 175 E HN 0.792 nan 8.360 nan 0.000 0.458 176 S N 0.416 116.004 115.700 -0.187 0.000 2.383 176 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 176 S C 1.976 176.529 174.600 -0.078 0.000 1.026 176 S CA 0.498 58.635 58.200 -0.105 0.000 0.981 176 S CB -0.245 62.910 63.200 -0.074 0.000 0.818 176 S HN 0.194 nan 8.310 nan 0.000 0.472 177 R N 0.562 121.016 120.500 -0.078 0.000 2.093 177 R HA 0.267 4.607 4.340 -0.000 0.000 0.224 177 R C 1.695 177.963 176.300 -0.053 0.000 1.101 177 R CA 1.122 57.192 56.100 -0.050 0.000 0.979 177 R CB -0.253 30.027 30.300 -0.034 0.000 0.877 177 R HN 0.446 nan 8.270 nan 0.000 0.441 178 L N -1.239 119.940 121.223 -0.074 0.000 2.920 178 L HA 0.292 4.632 4.340 -0.000 0.000 0.257 178 L C 0.759 177.601 176.870 -0.048 0.000 1.150 178 L CA 0.089 54.900 54.840 -0.048 0.000 0.959 178 L CB 0.774 42.811 42.059 -0.037 0.000 1.321 178 L HN 0.288 nan 8.230 nan 0.000 0.555 179 G N 1.262 110.015 108.800 -0.079 0.000 2.725 179 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 179 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 179 G C -0.983 173.874 174.900 -0.071 0.000 1.357 179 G CA -0.646 44.415 45.100 -0.065 0.000 0.866 179 G HN 0.025 nan 8.290 nan 0.000 0.548 180 L N 0.907 122.109 121.223 -0.035 0.000 2.333 180 L HA 0.646 4.986 4.340 -0.000 0.000 0.263 180 L C -1.556 175.324 176.870 0.016 0.000 1.014 180 L CA -1.899 52.939 54.840 -0.003 0.000 0.820 180 L CB 2.192 44.266 42.059 0.025 0.000 1.352 180 L HN 0.709 nan 8.230 nan 0.000 0.421 181 P HA 0.416 nan 4.420 nan 0.000 0.276 181 P C -1.259 176.057 177.300 0.025 0.000 1.261 181 P CA -0.414 62.689 63.100 0.006 0.000 0.800 181 P CB 1.013 32.685 31.700 -0.046 0.000 1.066 182 L N -0.300 120.908 121.223 -0.024 0.000 2.319 182 L HA 0.517 4.857 4.340 -0.000 0.000 0.267 182 L C -0.276 176.531 176.870 -0.104 0.000 1.011 182 L CA -0.857 54.015 54.840 0.054 0.000 0.818 182 L CB 1.149 43.264 42.059 0.094 0.000 1.316 182 L HN 0.250 nan 8.230 nan 0.000 0.432 183 F N 0.695 120.678 119.950 0.056 0.000 2.482 183 F HA 0.531 5.058 4.527 -0.000 0.000 0.331 183 F C -0.217 175.614 175.800 0.051 0.000 1.115 183 F CA -0.870 57.159 58.000 0.047 0.000 0.955 183 F CB 2.013 41.031 39.000 0.030 0.000 1.136 183 F HN -0.057 nan 8.300 nan 0.000 0.452 184 V N 4.129 124.119 119.914 0.127 0.000 2.417 184 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 184 V C -0.620 175.494 176.094 0.033 0.000 1.024 184 V CA -0.975 61.363 62.300 0.064 0.000 0.861 184 V CB 1.639 33.469 31.823 0.012 0.000 0.985 184 V HN 0.678 nan 8.190 nan 0.000 0.436 185 K N 5.388 125.785 120.400 -0.005 0.000 2.464 185 K HA 0.554 4.874 4.320 -0.000 0.000 0.253 185 K C -3.081 173.460 176.600 -0.099 0.000 0.933 185 K CA -2.056 54.206 56.287 -0.042 0.000 0.801 185 K CB 2.430 34.917 32.500 -0.021 0.000 1.271 185 K HN 0.281 nan 8.250 nan 0.000 0.430 186 P HA -0.074 nan 4.420 nan 0.000 0.266 186 P C 0.176 177.417 177.300 -0.099 0.000 1.195 186 P CA 0.079 63.104 63.100 -0.125 0.000 0.768 186 P CB 0.741 32.399 31.700 -0.071 0.000 0.838 187 A N 3.429 126.194 122.820 -0.092 0.000 1.908 187 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 187 A C 0.504 178.061 177.584 -0.046 0.000 1.181 187 A CA 1.551 53.553 52.037 -0.059 0.000 0.627 187 A CB -1.022 17.961 19.000 -0.029 0.000 0.818 187 A HN 0.684 nan 8.150 nan 0.000 0.445 188 N N -0.195 118.484 118.700 -0.035 0.000 2.483 188 N HA 0.547 5.287 4.740 -0.000 0.000 0.267 188 N C -0.995 174.502 175.510 -0.022 0.000 0.998 188 N CA -0.314 52.723 53.050 -0.020 0.000 0.918 188 N CB 1.469 39.956 38.487 -0.000 0.000 1.215 188 N HN 0.187 nan 8.380 nan 0.000 0.500 189 Q N 0.272 120.051 119.800 -0.036 0.000 2.849 189 Q HA 0.360 4.700 4.340 -0.000 0.000 0.267 189 Q C -0.817 175.148 176.000 -0.058 0.000 0.957 189 Q CA -0.631 55.140 55.803 -0.053 0.000 0.856 189 Q CB 1.097 29.758 28.738 -0.129 0.000 1.740 189 Q HN 0.628 nan 8.270 nan 0.000 0.441 190 G N 0.135 108.905 108.800 -0.050 0.000 2.535 190 G HA2 0.444 4.404 3.960 -0.000 0.000 0.303 190 G HA3 0.444 4.404 3.960 -0.000 0.000 0.303 190 G C -0.424 174.433 174.900 -0.071 0.000 1.237 190 G CA 0.002 45.077 45.100 -0.042 0.000 0.986 190 G HN 0.873 nan 8.290 nan 0.000 0.494 191 S N -0.707 114.957 115.700 -0.060 0.000 3.649 191 S HA -0.109 4.361 4.470 -0.000 0.000 0.266 191 S C 1.013 175.570 174.600 -0.071 0.000 0.483 191 S CA 0.840 59.002 58.200 -0.064 0.000 1.677 191 S CB -0.905 62.258 63.200 -0.062 0.000 1.239 191 S HN 1.608 nan 8.310 nan 0.000 0.425 192 S N -0.783 114.871 115.700 -0.077 0.000 2.857 192 S HA -0.205 4.265 4.470 -0.000 0.000 0.268 192 S C 1.314 175.838 174.600 -0.128 0.000 1.297 192 S CA 0.714 58.873 58.200 -0.069 0.000 1.280 192 S CB -1.849 61.329 63.200 -0.037 0.000 1.562 192 S HN 0.683 nan 8.310 nan 0.000 0.661 193 V N 0.435 120.232 119.914 -0.195 0.000 2.222 193 V HA -0.242 3.878 4.120 -0.000 0.000 0.252 193 V C 2.084 177.869 176.094 -0.516 0.000 1.060 193 V CA 2.490 64.583 62.300 -0.344 0.000 1.027 193 V CB -0.625 30.943 31.823 -0.425 0.000 0.644 193 V HN 0.760 nan 8.190 nan 0.000 0.448 194 G N -0.728 107.733 108.800 -0.564 0.000 4.331 194 G HA2 0.452 4.412 3.960 -0.000 0.000 0.299 194 G HA3 0.452 4.412 3.960 -0.000 0.000 0.299 194 G C -0.423 174.387 174.900 -0.150 0.000 1.158 194 G CA -0.067 44.776 45.100 -0.429 0.000 0.916 194 G HN 0.244 nan 8.290 nan 0.000 0.553 195 V N 1.093 120.946 119.914 -0.103 0.000 2.509 195 V HA 0.661 4.781 4.120 -0.000 0.000 0.284 195 V C 0.023 176.126 176.094 0.015 0.000 1.047 195 V CA -0.254 62.038 62.300 -0.014 0.000 0.952 195 V CB 1.426 33.264 31.823 0.026 0.000 0.988 195 V HN 0.325 nan 8.190 nan 0.000 0.469 196 S N 3.330 119.043 115.700 0.021 0.000 2.540 196 S HA 0.512 4.981 4.470 -0.000 0.000 0.275 196 S C -0.754 173.766 174.600 -0.135 0.000 1.123 196 S CA -0.962 57.222 58.200 -0.027 0.000 0.907 196 S CB 1.862 65.044 63.200 -0.030 0.000 1.081 196 S HN 0.733 nan 8.310 nan 0.000 0.476 197 K N 1.708 121.949 120.400 -0.266 0.000 2.234 197 K HA 0.610 4.930 4.320 -0.000 0.000 0.282 197 K C -1.396 175.025 176.600 -0.298 0.000 1.039 197 K CA -0.389 55.538 56.287 -0.600 0.000 0.928 197 K CB 0.599 32.749 32.500 -0.584 0.000 1.039 197 K HN 0.433 nan 8.250 nan 0.000 0.470 198 V N 3.607 123.366 119.914 -0.258 0.000 2.531 198 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 198 V C 0.041 176.140 176.094 0.009 0.000 1.034 198 V CA -0.456 61.818 62.300 -0.044 0.000 0.865 198 V CB 1.437 33.331 31.823 0.117 0.000 0.995 198 V HN 0.995 nan 8.190 nan 0.000 0.424 199 A N 4.416 127.252 122.820 0.027 0.000 2.508 199 A HA 0.489 4.809 4.320 -0.000 0.000 0.250 199 A C 0.428 178.071 177.584 0.099 0.000 1.208 199 A CA 0.406 52.482 52.037 0.066 0.000 0.960 199 A CB -0.041 18.966 19.000 0.013 0.000 1.099 199 A HN 0.954 nan 8.150 nan 0.000 0.542 200 N N -2.280 116.392 118.700 -0.046 0.000 3.243 200 N HA 0.180 4.920 4.740 -0.000 0.000 0.280 200 N C 0.179 175.102 175.510 -0.978 0.000 1.545 200 N CA -0.218 52.593 53.050 -0.399 0.000 0.854 200 N CB 0.260 38.612 38.487 -0.225 0.000 1.612 200 N HN -0.111 nan 8.380 nan 0.000 0.577 201 E N -0.650 118.812 120.200 -1.230 0.000 2.072 201 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 201 E C 1.592 178.012 176.600 -0.301 0.000 0.985 201 E CA 1.291 57.082 56.400 -1.014 0.000 0.801 201 E CB -0.220 29.125 29.700 -0.590 0.000 0.750 201 E HN 0.619 nan 8.360 nan 0.000 0.452 202 A N 1.000 123.691 122.820 -0.214 0.000 1.877 202 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 202 A C 2.042 179.595 177.584 -0.052 0.000 1.186 202 A CA 1.503 53.487 52.037 -0.087 0.000 0.620 202 A CB -0.567 18.390 19.000 -0.071 0.000 0.822 202 A HN 0.278 nan 8.150 nan 0.000 0.443 203 Q N -2.111 117.645 119.800 -0.072 0.000 2.152 203 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 203 Q C 1.971 177.997 176.000 0.042 0.000 0.985 203 Q CA 2.013 57.803 55.803 -0.021 0.000 0.863 203 Q CB -0.345 28.376 28.738 -0.028 0.000 0.904 203 Q HN 0.856 nan 8.270 nan 0.000 0.422 204 Y N 1.116 121.378 120.300 -0.062 0.000 2.184 204 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 204 Y C 2.128 178.069 175.900 0.068 0.000 1.129 204 Y CA 1.666 59.796 58.100 0.050 0.000 1.144 204 Y CB -0.034 38.540 38.460 0.190 0.000 0.995 204 Y HN 0.035 nan 8.280 nan 0.000 0.513 205 Q N -0.407 119.415 119.800 0.037 0.000 2.084 205 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 205 Q C 2.236 178.215 176.000 -0.035 0.000 0.978 205 Q CA 1.665 57.459 55.803 -0.016 0.000 0.844 205 Q CB -0.091 28.689 28.738 0.071 0.000 0.898 205 Q HN 0.473 nan 8.270 nan 0.000 0.426 206 Q N 0.018 119.809 119.800 -0.015 0.000 2.020 206 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 206 Q C 2.173 178.165 176.000 -0.013 0.000 0.982 206 Q CA 1.669 57.470 55.803 -0.004 0.000 0.838 206 Q CB -0.649 28.089 28.738 0.001 0.000 0.899 206 Q HN 0.409 nan 8.270 nan 0.000 0.423 207 A N 0.366 123.163 122.820 -0.038 0.000 1.908 207 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 207 A C 2.474 180.022 177.584 -0.061 0.000 1.181 207 A CA 1.785 53.798 52.037 -0.040 0.000 0.627 207 A CB -0.731 18.246 19.000 -0.038 0.000 0.818 207 A HN 0.217 nan 8.150 nan 0.000 0.445 208 V N -0.366 119.460 119.914 -0.146 0.000 2.307 208 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 208 V C 3.057 179.223 176.094 0.121 0.000 1.045 208 V CA 1.819 64.059 62.300 -0.100 0.000 1.024 208 V CB -1.169 30.496 31.823 -0.263 0.000 0.651 208 V HN 0.619 nan 8.190 nan 0.000 0.449 209 A N -0.098 122.779 122.820 0.095 0.000 1.940 209 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 209 A C 2.169 179.846 177.584 0.154 0.000 1.176 209 A CA 2.205 54.330 52.037 0.147 0.000 0.631 209 A CB -0.570 18.477 19.000 0.078 0.000 0.814 209 A HN 0.482 nan 8.150 nan 0.000 0.446 210 L N -0.439 120.850 121.223 0.109 0.000 2.056 210 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 210 L C 2.585 179.587 176.870 0.220 0.000 1.078 210 L CA 2.195 57.121 54.840 0.142 0.000 0.749 210 L CB -0.624 41.513 42.059 0.131 0.000 0.901 210 L HN 0.299 nan 8.230 nan 0.000 0.433 211 A N -1.129 121.768 122.820 0.129 0.000 1.969 211 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 211 A C 2.041 179.649 177.584 0.040 0.000 1.169 211 A CA 1.452 53.532 52.037 0.071 0.000 0.635 211 A CB -1.109 17.818 19.000 -0.122 0.000 0.810 211 A HN 0.507 nan 8.150 nan 0.000 0.445 212 F N 0.181 120.172 119.950 0.069 0.000 2.771 212 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 212 F C 2.046 177.842 175.800 -0.005 0.000 1.177 212 F CA 0.816 58.838 58.000 0.037 0.000 1.450 212 F CB 0.127 39.141 39.000 0.024 0.000 1.114 212 F HN 0.343 nan 8.300 nan 0.000 0.587 213 E N -1.126 119.140 120.200 0.110 0.000 2.400 213 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 213 E C 1.167 177.568 176.600 -0.332 0.000 1.012 213 E CA 0.476 56.794 56.400 -0.136 0.000 0.875 213 E CB 0.073 29.607 29.700 -0.276 0.000 0.859 213 E HN 0.405 nan 8.360 nan 0.000 0.498 214 F N 0.198 120.137 119.950 -0.018 0.000 2.717 214 F HA 0.217 4.744 4.527 -0.000 0.000 0.295 214 F C 0.665 176.397 175.800 -0.112 0.000 1.117 214 F CA -0.004 57.963 58.000 -0.055 0.000 1.361 214 F CB 0.836 39.806 39.000 -0.051 0.000 1.112 214 F HN -0.163 nan 8.300 nan 0.000 0.594 215 D N -2.631 117.777 120.400 0.013 0.000 2.639 215 D HA 0.181 4.821 4.640 -0.000 0.000 0.271 215 D C -0.427 175.819 176.300 -0.089 0.000 1.254 215 D CA -0.532 53.395 54.000 -0.122 0.000 0.810 215 D CB 0.755 41.520 40.800 -0.058 0.000 1.351 215 D HN 0.007 nan 8.370 nan 0.000 0.427 216 H N -0.263 118.897 119.070 0.150 0.000 2.551 216 H HA 0.370 4.926 4.556 -0.000 0.000 0.271 216 H C -0.128 175.364 175.328 0.273 0.000 0.984 216 H CA 0.213 56.420 56.048 0.266 0.000 1.164 216 H CB 0.699 30.568 29.762 0.179 0.000 1.437 216 H HN -0.228 nan 8.280 nan 0.000 0.550 217 K N 0.931 121.403 120.400 0.119 0.000 2.464 217 K HA 0.520 4.840 4.320 -0.000 0.000 0.253 217 K C -1.487 174.955 176.600 -0.262 0.000 0.933 217 K CA -0.727 55.557 56.287 -0.004 0.000 0.801 217 K CB 3.473 36.006 32.500 0.055 0.000 1.271 217 K HN -0.166 nan 8.250 nan 0.000 0.430 218 V N 2.685 122.387 119.914 -0.353 0.000 2.531 218 V HA 0.323 4.443 4.120 -0.000 0.000 0.301 218 V C -0.628 175.382 176.094 -0.140 0.000 1.034 218 V CA -0.984 61.089 62.300 -0.378 0.000 0.865 218 V CB 1.950 33.342 31.823 -0.719 0.000 0.995 218 V HN 0.473 nan 8.190 nan 0.000 0.424 219 V N 5.552 125.423 119.914 -0.072 0.000 2.465 219 V HA 0.430 4.550 4.120 -0.000 0.000 0.279 219 V C -0.128 175.994 176.094 0.047 0.000 1.045 219 V CA -0.364 61.951 62.300 0.026 0.000 0.938 219 V CB 1.765 33.584 31.823 -0.006 0.000 0.986 219 V HN 0.620 nan 8.190 nan 0.000 0.467 220 V N 5.528 125.503 119.914 0.102 0.000 2.378 220 V HA 0.511 4.631 4.120 -0.000 0.000 0.288 220 V C -0.153 176.043 176.094 0.170 0.000 1.016 220 V CA -0.613 61.765 62.300 0.129 0.000 0.840 220 V CB 1.382 33.284 31.823 0.131 0.000 0.994 220 V HN 0.957 nan 8.190 nan 0.000 0.431 221 E N 2.840 123.151 120.200 0.185 0.000 2.312 221 E HA 0.426 4.776 4.350 -0.000 0.000 0.267 221 E C -0.928 175.779 176.600 0.179 0.000 0.894 221 E CA -0.931 55.583 56.400 0.190 0.000 0.773 221 E CB 2.603 32.396 29.700 0.155 0.000 1.241 221 E HN 0.699 nan 8.360 nan 0.000 0.432 222 Q N 1.045 120.923 119.800 0.130 0.000 2.313 222 Q HA 0.200 4.540 4.340 -0.000 0.000 0.266 222 Q C -0.136 175.923 176.000 0.099 0.000 0.989 222 Q CA -0.306 55.554 55.803 0.095 0.000 0.890 222 Q CB 0.676 29.443 28.738 0.048 0.000 1.200 222 Q HN 0.720 nan 8.270 nan 0.000 0.396 223 G N 4.902 113.802 108.800 0.166 0.000 2.343 223 G HA2 0.260 4.220 3.960 -0.000 0.000 0.254 223 G HA3 0.260 4.220 3.960 -0.000 0.000 0.254 223 G C -0.253 174.585 174.900 -0.103 0.000 1.277 223 G CA -0.503 44.697 45.100 0.167 0.000 0.909 223 G HN 0.612 nan 8.290 nan 0.000 0.502 224 I N 2.438 122.765 120.570 -0.405 0.000 2.353 224 I HA 0.270 4.439 4.170 -0.000 0.000 0.293 224 I C 0.063 175.898 176.117 -0.469 0.000 0.992 224 I CA -0.908 60.096 61.300 -0.493 0.000 1.268 224 I CB 1.764 39.294 38.000 -0.783 0.000 1.387 224 I HN 0.232 nan 8.210 nan 0.000 0.478 225 K N 4.820 125.075 120.400 -0.241 0.000 2.262 225 K HA 0.686 5.006 4.320 -0.000 0.000 0.282 225 K C 0.164 176.700 176.600 -0.108 0.000 1.066 225 K CA -0.201 55.998 56.287 -0.146 0.000 0.901 225 K CB 1.607 34.067 32.500 -0.067 0.000 1.089 225 K HN 0.978 nan 8.250 nan 0.000 0.476 226 G N 2.059 110.820 108.800 -0.065 0.000 2.349 226 G HA2 0.216 4.176 3.960 -0.000 0.000 0.294 226 G HA3 0.216 4.176 3.960 -0.000 0.000 0.294 226 G C -1.383 173.576 174.900 0.100 0.000 1.380 226 G CA -1.047 44.074 45.100 0.035 0.000 0.811 226 G HN 0.423 nan 8.290 nan 0.000 0.519 227 R N 0.247 120.802 120.500 0.092 0.000 2.490 227 R HA 0.383 4.723 4.340 -0.000 0.000 0.280 227 R C -0.359 176.002 176.300 0.101 0.000 1.077 227 R CA -0.223 55.923 56.100 0.077 0.000 1.065 227 R CB 0.992 31.311 30.300 0.033 0.000 1.003 227 R HN 0.488 nan 8.270 nan 0.000 0.470 228 E N 3.354 123.588 120.200 0.057 0.000 2.081 228 E HA 0.215 4.565 4.350 -0.000 0.000 0.281 228 E C -0.330 176.226 176.600 -0.074 0.000 0.986 228 E CA -0.271 56.114 56.400 -0.026 0.000 0.796 228 E CB 0.927 30.608 29.700 -0.031 0.000 1.085 228 E HN 0.234 nan 8.360 nan 0.000 0.398 229 I N 2.426 122.930 120.570 -0.110 0.000 2.530 229 I HA 0.326 4.496 4.170 -0.000 0.000 0.297 229 I C 0.279 176.319 176.117 -0.128 0.000 1.011 229 I CA -0.638 60.601 61.300 -0.101 0.000 1.107 229 I CB 1.625 39.577 38.000 -0.080 0.000 1.285 229 I HN 0.455 nan 8.210 nan 0.000 0.436 230 E N 3.270 123.400 120.200 -0.117 0.000 2.277 230 E HA 0.560 4.910 4.350 -0.000 0.000 0.266 230 E C -1.512 175.009 176.600 -0.131 0.000 0.901 230 E CA -0.589 55.742 56.400 -0.115 0.000 0.782 230 E CB 3.098 32.739 29.700 -0.098 0.000 1.228 230 E HN 0.555 nan 8.360 nan 0.000 0.424 231 C N 1.613 120.839 119.300 -0.123 0.000 2.686 231 C HA 0.738 5.198 4.460 -0.000 0.000 0.318 231 C C -0.827 174.070 174.990 -0.155 0.000 1.160 231 C CA -0.209 58.705 59.018 -0.173 0.000 1.396 231 C CB 0.320 27.980 27.740 -0.132 0.000 1.924 231 C HN 0.828 nan 8.230 nan 0.000 0.471 232 A N 4.868 127.483 122.820 -0.342 0.000 2.274 232 A HA 0.741 5.061 4.320 -0.000 0.000 0.309 232 A C -0.679 176.836 177.584 -0.116 0.000 1.226 232 A CA -0.274 51.564 52.037 -0.332 0.000 0.853 232 A CB 0.702 19.027 19.000 -1.126 0.000 1.146 232 A HN 0.978 nan 8.150 nan 0.000 0.518 233 V N 3.051 123.111 119.914 0.244 0.000 2.513 233 V HA 0.620 4.740 4.120 -0.000 0.000 0.299 233 V C -0.570 175.718 176.094 0.323 0.000 1.035 233 V CA -0.556 61.822 62.300 0.129 0.000 0.889 233 V CB 1.400 33.048 31.823 -0.292 0.000 0.988 233 V HN 0.838 nan 8.190 nan 0.000 0.440 234 L N 3.665 125.029 121.223 0.234 0.000 2.436 234 L HA 1.025 5.365 4.340 -0.000 0.000 0.268 234 L C -0.077 176.787 176.870 -0.010 0.000 0.974 234 L CA 0.914 55.848 54.840 0.156 0.000 0.826 234 L CB 1.641 43.675 42.059 -0.042 0.000 1.291 234 L HN 1.067 nan 8.230 nan 0.000 0.406 235 G N 3.256 112.081 108.800 0.042 0.000 2.343 235 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.465 235 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.465 235 G C -0.971 174.024 174.900 0.158 0.000 1.282 235 G CA -0.057 45.071 45.100 0.046 0.000 0.996 235 G HN 0.779 nan 8.290 nan 0.000 0.521 236 N N -1.132 117.633 118.700 0.107 0.000 2.336 236 N HA 0.212 4.952 4.740 -0.000 0.000 0.191 236 N C 0.973 176.559 175.510 0.126 0.000 1.266 236 N CA 0.070 53.188 53.050 0.114 0.000 1.082 236 N CB 0.407 38.913 38.487 0.033 0.000 1.349 236 N HN 0.393 nan 8.380 nan 0.000 0.442 237 D N 0.509 120.949 120.400 0.067 0.000 2.144 237 D HA -0.010 4.630 4.640 -0.000 0.000 0.200 237 D C -0.263 176.072 176.300 0.060 0.000 0.978 237 D CA 1.226 55.262 54.000 0.060 0.000 0.833 237 D CB -0.295 40.524 40.800 0.031 0.000 0.961 237 D HN 0.240 nan 8.370 nan 0.000 0.470 238 N N 1.212 119.938 118.700 0.044 0.000 2.976 238 N HA 0.213 4.953 4.740 -0.000 0.000 0.255 238 N C -2.497 173.026 175.510 0.020 0.000 1.312 238 N CA -0.913 52.155 53.050 0.031 0.000 0.897 238 N CB 1.788 40.286 38.487 0.018 0.000 1.184 238 N HN 0.075 nan 8.380 nan 0.000 0.497 239 P HA 0.130 nan 4.420 nan 0.000 0.276 239 P C -0.771 176.509 177.300 -0.034 0.000 1.244 239 P CA -0.285 62.787 63.100 -0.047 0.000 0.801 239 P CB 1.297 32.884 31.700 -0.189 0.000 1.006 240 Q N -0.248 119.551 119.800 -0.002 0.000 2.345 240 Q HA 0.662 5.002 4.340 -0.000 0.000 0.268 240 Q C -0.873 175.238 176.000 0.186 0.000 1.054 240 Q CA -0.962 54.903 55.803 0.104 0.000 0.835 240 Q CB 2.582 31.420 28.738 0.167 0.000 1.339 240 Q HN 0.560 nan 8.270 nan 0.000 0.447 241 A N 1.544 124.433 122.820 0.115 0.000 2.288 241 A HA 0.537 4.857 4.320 -0.000 0.000 0.320 241 A C 0.181 177.637 177.584 -0.213 0.000 1.217 241 A CA -0.563 51.455 52.037 -0.033 0.000 0.840 241 A CB 0.832 19.785 19.000 -0.078 0.000 1.179 241 A HN 0.782 nan 8.150 nan 0.000 0.504 242 S N 1.865 117.106 115.700 -0.765 0.000 2.598 242 S HA 0.299 4.769 4.470 -0.000 0.000 0.256 242 S C 0.727 175.027 174.600 -0.501 0.000 1.350 242 S CA 0.521 58.076 58.200 -1.074 0.000 0.984 242 S CB 0.184 62.409 63.200 -1.626 0.000 0.930 242 S HN 1.035 nan 8.310 nan 0.000 0.577 243 T N -0.321 113.995 114.554 -0.397 0.000 2.856 243 T HA 0.244 4.594 4.350 -0.000 0.000 0.306 243 T C 0.212 174.753 174.700 -0.266 0.000 1.062 243 T CA -0.512 61.440 62.100 -0.247 0.000 1.083 243 T CB -0.551 68.214 68.868 -0.170 0.000 0.984 243 T HN 0.757 nan 8.240 nan 0.000 0.542 244 C N 2.454 121.642 119.300 -0.187 0.000 2.520 244 C HA 0.787 5.246 4.460 -0.000 0.000 0.376 244 C C 1.169 176.069 174.990 -0.149 0.000 1.268 244 C CA -0.534 58.384 59.018 -0.168 0.000 2.414 244 C CB 0.261 27.928 27.740 -0.122 0.000 2.521 244 C HN 1.020 nan 8.230 nan 0.000 0.618 245 G N 0.267 108.983 108.800 -0.139 0.000 2.569 245 G HA2 0.646 4.606 3.960 -0.000 0.000 0.300 245 G HA3 0.646 4.606 3.960 -0.000 0.000 0.300 245 G C -1.831 173.014 174.900 -0.091 0.000 1.269 245 G CA -0.193 44.839 45.100 -0.114 0.000 0.959 245 G HN 0.795 nan 8.290 nan 0.000 0.478 246 E N -0.156 120.000 120.200 -0.073 0.000 2.266 246 E HA 0.539 4.889 4.350 -0.000 0.000 0.268 246 E C -1.013 175.556 176.600 -0.051 0.000 0.879 246 E CA -0.760 55.604 56.400 -0.059 0.000 0.762 246 E CB 2.057 31.730 29.700 -0.045 0.000 1.199 246 E HN 0.314 nan 8.360 nan 0.000 0.422 247 I N 3.704 124.247 120.570 -0.045 0.000 2.331 247 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 247 I C -0.729 175.378 176.117 -0.017 0.000 0.998 247 I CA -0.680 60.600 61.300 -0.034 0.000 1.267 247 I CB 1.560 39.538 38.000 -0.037 0.000 1.386 247 I HN 0.255 nan 8.210 nan 0.000 0.476 248 V N 7.019 126.925 119.914 -0.014 0.000 2.604 248 V HA 0.386 4.506 4.120 -0.000 0.000 0.305 248 V C 0.424 176.518 176.094 0.000 0.000 1.043 248 V CA -0.868 61.429 62.300 -0.005 0.000 0.888 248 V CB 1.899 33.716 31.823 -0.009 0.000 0.995 248 V HN 0.540 nan 8.190 nan 0.000 0.429 268 V N 3.937 123.830 119.914 -0.036 0.000 2.439 268 V HA 0.534 4.654 4.120 -0.000 0.000 0.282 268 V C -0.298 175.769 176.094 -0.046 0.000 1.039 268 V CA -0.414 61.860 62.300 -0.045 0.000 0.913 268 V CB 1.694 33.486 31.823 -0.052 0.000 0.983 268 V HN 0.562 nan 8.190 nan 0.000 0.460 269 V N 6.005 125.890 119.914 -0.049 0.000 2.378 269 V HA 0.535 4.655 4.120 -0.000 0.000 0.288 269 V C -0.362 175.695 176.094 -0.062 0.000 1.016 269 V CA -0.538 61.733 62.300 -0.049 0.000 0.840 269 V CB 1.699 33.498 31.823 -0.041 0.000 0.994 269 V HN 0.566 nan 8.190 nan 0.000 0.431 270 V N 6.493 126.368 119.914 -0.065 0.000 2.525 270 V HA 0.509 4.629 4.120 -0.000 0.000 0.299 270 V C -1.912 174.140 176.094 -0.069 0.000 1.034 270 V CA -1.207 61.046 62.300 -0.079 0.000 0.863 270 V CB 2.143 33.909 31.823 -0.094 0.000 0.999 270 V HN 0.850 nan 8.190 nan 0.000 0.423 271 P HA 0.470 nan 4.420 nan 0.000 0.277 271 P C -0.334 176.925 177.300 -0.068 0.000 1.240 271 P CA -0.259 62.793 63.100 -0.080 0.000 0.798 271 P CB 1.124 32.780 31.700 -0.073 0.000 0.979 272 A N 1.824 124.600 122.820 -0.074 0.000 2.498 272 A HA 0.024 4.344 4.320 -0.000 0.000 0.239 272 A C 0.527 178.082 177.584 -0.049 0.000 1.068 272 A CA -0.146 51.856 52.037 -0.060 0.000 0.766 272 A CB -0.403 18.559 19.000 -0.064 0.000 1.003 272 A HN 0.640 nan 8.150 nan 0.000 0.497 273 Q N 1.311 121.088 119.800 -0.038 0.000 2.678 273 Q HA 0.466 4.806 4.340 -0.000 0.000 0.222 273 Q C -0.508 175.476 176.000 -0.027 0.000 1.281 273 Q CA 0.015 55.800 55.803 -0.031 0.000 0.994 273 Q CB -0.400 28.323 28.738 -0.025 0.000 1.452 273 Q HN 0.674 nan 8.270 nan 0.000 0.570 274 I N -0.828 119.725 120.570 -0.030 0.000 2.969 274 I HA 0.726 4.896 4.170 -0.000 0.000 0.307 274 I C -2.498 173.605 176.117 -0.025 0.000 1.149 274 I CA -3.074 58.210 61.300 -0.026 0.000 1.008 274 I CB 1.459 39.441 38.000 -0.029 0.000 1.232 274 I HN 0.201 nan 8.210 nan 0.000 0.435 275 P HA 0.132 nan 4.420 nan 0.000 0.271 275 P C 0.767 178.053 177.300 -0.022 0.000 1.233 275 P CA -0.317 62.772 63.100 -0.018 0.000 0.789 275 P CB 0.651 32.343 31.700 -0.014 0.000 0.951 276 S N -0.662 115.026 115.700 -0.020 0.000 2.423 276 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 276 S C 1.694 176.281 174.600 -0.021 0.000 1.014 276 S CA 1.070 59.257 58.200 -0.023 0.000 0.965 276 S CB -0.592 62.596 63.200 -0.019 0.000 0.785 276 S HN 0.417 nan 8.310 nan 0.000 0.495 277 E N 1.067 121.257 120.200 -0.017 0.000 2.106 277 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 277 E C 1.929 178.519 176.600 -0.016 0.000 0.984 277 E CA 0.952 57.344 56.400 -0.014 0.000 0.806 277 E CB -0.323 29.371 29.700 -0.010 0.000 0.750 277 E HN 0.429 nan 8.360 nan 0.000 0.458 278 V N 1.078 120.982 119.914 -0.017 0.000 2.379 278 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 278 V C 2.219 178.296 176.094 -0.028 0.000 1.044 278 V CA 1.825 64.114 62.300 -0.019 0.000 1.036 278 V CB -0.654 31.159 31.823 -0.017 0.000 0.664 278 V HN 0.406 nan 8.190 nan 0.000 0.453 279 N N 0.310 118.989 118.700 -0.035 0.000 2.069 279 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 279 N C 1.473 176.955 175.510 -0.047 0.000 1.031 279 N CA 1.846 54.867 53.050 -0.048 0.000 0.852 279 N CB -0.038 38.418 38.487 -0.052 0.000 1.018 279 N HN 0.444 nan 8.380 nan 0.000 0.423 280 D N 0.516 120.895 120.400 -0.035 0.000 2.219 280 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 280 D C 1.786 178.072 176.300 -0.024 0.000 0.970 280 D CA 0.718 54.700 54.000 -0.029 0.000 0.851 280 D CB -0.096 40.691 40.800 -0.021 0.000 0.943 280 D HN 0.370 nan 8.370 nan 0.000 0.488 281 K N 0.342 120.729 120.400 -0.021 0.000 2.025 281 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 281 K C 1.857 178.447 176.600 -0.017 0.000 1.049 281 K CA 0.678 56.957 56.287 -0.014 0.000 0.933 281 K CB 0.041 32.535 32.500 -0.010 0.000 0.714 281 K HN -0.088 nan 8.250 nan 0.000 0.438 282 I N 1.726 122.280 120.570 -0.027 0.000 2.179 282 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 282 I C 2.343 178.436 176.117 -0.040 0.000 1.088 282 I CA 1.334 62.613 61.300 -0.035 0.000 1.357 282 I CB -0.730 37.240 38.000 -0.049 0.000 1.051 282 I HN 0.129 nan 8.210 nan 0.000 0.409 283 R N 0.343 120.813 120.500 -0.050 0.000 2.096 283 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 283 R C 2.309 178.590 176.300 -0.032 0.000 1.139 283 R CA 1.790 57.856 56.100 -0.056 0.000 0.952 283 R CB -0.684 29.577 30.300 -0.065 0.000 0.854 283 R HN 0.423 nan 8.270 nan 0.000 0.436 284 A N 0.887 123.695 122.820 -0.019 0.000 1.930 284 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 284 A C 2.155 179.742 177.584 0.005 0.000 1.175 284 A CA 1.169 53.203 52.037 -0.005 0.000 0.627 284 A CB -0.453 18.547 19.000 -0.001 0.000 0.815 284 A HN 0.205 nan 8.150 nan 0.000 0.443 285 I N -0.221 120.350 120.570 0.001 0.000 2.226 285 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 285 I C 2.979 179.107 176.117 0.018 0.000 1.100 285 I CA 0.971 62.276 61.300 0.010 0.000 1.374 285 I CB -0.378 37.624 38.000 0.003 0.000 1.057 285 I HN 0.368 nan 8.210 nan 0.000 0.413 286 A N 1.098 123.921 122.820 0.006 0.000 1.908 286 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 286 A C 2.289 179.909 177.584 0.060 0.000 1.181 286 A CA 1.717 53.767 52.037 0.023 0.000 0.627 286 A CB -0.853 18.141 19.000 -0.010 0.000 0.818 286 A HN 0.396 nan 8.150 nan 0.000 0.445 287 I N -0.693 119.896 120.570 0.030 0.000 2.315 287 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 287 I C 2.798 178.978 176.117 0.105 0.000 1.117 287 I CA 1.386 62.715 61.300 0.048 0.000 1.404 287 I CB -0.320 37.685 38.000 0.008 0.000 1.071 287 I HN 0.447 nan 8.210 nan 0.000 0.419 288 Q N 0.420 120.262 119.800 0.071 0.000 2.084 288 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 288 Q C 2.479 178.530 176.000 0.085 0.000 0.978 288 Q CA 1.721 57.566 55.803 0.070 0.000 0.844 288 Q CB -0.301 28.464 28.738 0.045 0.000 0.898 288 Q HN 0.581 nan 8.270 nan 0.000 0.426 289 A N 0.316 123.187 122.820 0.085 0.000 1.902 289 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 289 A C 1.897 179.553 177.584 0.119 0.000 1.181 289 A CA 1.388 53.473 52.037 0.080 0.000 0.623 289 A CB -0.956 18.083 19.000 0.065 0.000 0.818 289 A HN 0.498 nan 8.150 nan 0.000 0.443 290 Y N 0.521 120.836 120.300 0.024 0.000 2.165 290 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 290 Y C 2.594 178.510 175.900 0.027 0.000 1.155 290 Y CA 2.452 60.572 58.100 0.033 0.000 1.164 290 Y CB -0.199 38.292 38.460 0.051 0.000 0.978 290 Y HN 0.458 nan 8.280 nan 0.000 0.513 291 Q N -1.419 118.497 119.800 0.194 0.000 2.096 291 Q HA -0.127 4.213 4.340 -0.000 0.000 0.197 291 Q C 2.131 178.152 176.000 0.037 0.000 0.964 291 Q CA 1.841 57.707 55.803 0.104 0.000 0.838 291 Q CB -0.186 28.616 28.738 0.107 0.000 0.906 291 Q HN 0.369 nan 8.270 nan 0.000 0.444 292 T N 1.251 115.829 114.554 0.040 0.000 2.788 292 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 292 T C 1.500 176.199 174.700 -0.002 0.000 1.044 292 T CA 0.972 63.085 62.100 0.021 0.000 1.139 292 T CB -0.049 68.835 68.868 0.027 0.000 0.867 292 T HN 0.109 nan 8.240 nan 0.000 0.454 293 L N 0.219 121.429 121.223 -0.021 0.000 2.592 293 L HA 0.330 4.670 4.340 -0.000 0.000 0.227 293 L C 1.694 178.510 176.870 -0.091 0.000 1.127 293 L CA 0.244 55.054 54.840 -0.049 0.000 0.884 293 L CB -0.167 41.863 42.059 -0.049 0.000 1.065 293 L HN 0.430 nan 8.230 nan 0.000 0.457 294 G N -0.841 107.897 108.800 -0.102 0.000 2.179 294 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 294 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 294 G C 0.470 175.240 174.900 -0.217 0.000 1.010 294 G CA 0.161 45.190 45.100 -0.117 0.000 0.736 294 G HN 0.340 nan 8.290 nan 0.000 0.513 295 C N 0.177 119.225 119.300 -0.420 0.000 2.741 295 C HA 0.608 5.068 4.460 -0.000 0.000 0.403 295 C C 1.142 175.783 174.990 -0.583 0.000 1.282 295 C CA 0.472 59.108 59.018 -0.637 0.000 2.053 295 C CB 0.386 27.420 27.740 -1.176 0.000 2.731 295 C HN 1.474 nan 8.230 nan 0.000 0.680 296 A N 1.149 123.785 122.820 -0.306 0.000 2.498 296 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 296 A C 0.612 178.216 177.584 0.034 0.000 1.075 296 A CA 0.407 52.399 52.037 -0.076 0.000 0.714 296 A CB 0.843 19.789 19.000 -0.090 0.000 1.299 296 A HN 2.293 nan 8.150 nan 0.000 0.407 297 G N 0.312 109.175 108.800 0.105 0.000 5.266 297 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.262 297 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.262 297 G C 0.365 175.375 174.900 0.182 0.000 1.359 297 G CA 1.823 46.962 45.100 0.065 0.000 0.955 297 G HN 2.306 nan 8.290 nan 0.000 0.754 298 M N -1.473 118.254 119.600 0.212 0.000 2.578 298 M HA 0.851 5.331 4.480 -0.000 0.000 0.276 298 M C -0.758 175.754 176.300 0.352 0.000 1.245 298 M CA -0.397 55.078 55.300 0.292 0.000 0.871 298 M CB 2.192 34.792 32.600 -0.000 0.000 1.722 298 M HN 2.077 nan 8.290 nan 0.000 0.473 299 A N 1.151 124.259 122.820 0.481 0.000 2.610 299 A HA 0.835 5.155 4.320 -0.000 0.000 0.291 299 A C -1.843 175.989 177.584 0.413 0.000 1.086 299 A CA -0.876 51.360 52.037 0.333 0.000 0.677 299 A CB 2.079 21.299 19.000 0.367 0.000 1.278 299 A HN 0.931 nan 8.150 nan 0.000 0.414 300 R N 0.817 121.489 120.500 0.287 0.000 2.338 300 R HA 0.633 4.973 4.340 -0.000 0.000 0.317 300 R C -1.647 174.730 176.300 0.129 0.000 0.968 300 R CA -0.350 55.908 56.100 0.264 0.000 0.849 300 R CB 1.480 31.934 30.300 0.257 0.000 1.128 300 R HN 0.519 nan 8.270 nan 0.000 0.448 301 V N 4.682 124.642 119.914 0.078 0.000 2.370 301 V HA 0.250 4.370 4.120 -0.000 0.000 0.283 301 V C -0.688 175.377 176.094 -0.050 0.000 1.023 301 V CA -0.718 61.594 62.300 0.020 0.000 0.857 301 V CB 1.622 33.465 31.823 0.033 0.000 0.985 301 V HN 0.741 nan 8.190 nan 0.000 0.443 302 D N 3.895 124.236 120.400 -0.098 0.000 2.217 302 D HA 0.609 5.249 4.640 -0.000 0.000 0.243 302 D C -0.214 175.923 176.300 -0.272 0.000 1.054 302 D CA -0.056 53.834 54.000 -0.183 0.000 0.838 302 D CB 2.360 43.037 40.800 -0.206 0.000 1.162 302 D HN 0.486 nan 8.370 nan 0.000 0.472 303 V N -1.480 118.246 119.914 -0.314 0.000 3.102 303 V HA 0.711 4.831 4.120 -0.000 0.000 0.312 303 V C -1.111 174.706 176.094 -0.461 0.000 1.135 303 V CA -0.980 61.120 62.300 -0.332 0.000 1.022 303 V CB 1.713 33.451 31.823 -0.142 0.000 1.056 303 V HN 0.204 nan 8.190 nan 0.000 0.436 304 F N 2.402 122.318 119.950 -0.057 0.000 2.420 304 F HA 0.753 5.280 4.527 0.000 0.000 0.342 304 F C -0.217 175.559 175.800 -0.041 0.000 1.113 304 F CA -0.860 57.107 58.000 -0.056 0.000 1.059 304 F CB 1.749 40.710 39.000 -0.065 0.000 1.128 304 F HN 0.475 nan 8.300 nan 0.000 0.475 305 L N 4.328 125.637 121.223 0.142 0.000 2.276 305 L HA 0.483 4.823 4.340 -0.000 0.000 0.286 305 L C 0.288 177.199 176.870 0.069 0.000 1.024 305 L CA -0.300 54.584 54.840 0.074 0.000 0.826 305 L CB 0.468 42.546 42.059 0.031 0.000 1.211 305 L HN 0.750 nan 8.230 nan 0.000 0.422 306 T N 1.644 116.229 114.554 0.053 0.000 2.788 306 T HA 0.480 4.830 4.350 -0.000 0.000 0.287 306 T C 1.469 176.179 174.700 0.016 0.000 1.007 306 T CA -0.106 62.010 62.100 0.027 0.000 1.005 306 T CB 0.959 69.837 68.868 0.016 0.000 1.012 306 T HN 0.724 nan 8.240 nan 0.000 0.530 307 A N 1.270 124.094 122.820 0.008 0.000 1.958 307 A HA -0.149 4.171 4.320 -0.000 0.000 0.221 307 A C 1.716 179.303 177.584 0.005 0.000 1.178 307 A CA 1.963 54.003 52.037 0.005 0.000 0.642 307 A CB -1.012 17.988 19.000 0.001 0.000 0.816 307 A HN 0.987 nan 8.150 nan 0.000 0.453 308 D N -2.087 118.317 120.400 0.005 0.000 2.491 308 D HA 0.075 4.715 4.640 -0.000 0.000 0.228 308 D C -0.090 176.214 176.300 0.007 0.000 1.183 308 D CA -0.161 53.842 54.000 0.005 0.000 0.827 308 D CB -0.829 39.973 40.800 0.004 0.000 0.989 308 D HN 0.245 nan 8.370 nan 0.000 0.494 309 N N 0.634 119.339 118.700 0.009 0.000 2.741 309 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 309 N C -0.745 174.773 175.510 0.013 0.000 1.115 309 N CA 0.706 53.761 53.050 0.009 0.000 0.724 309 N CB -0.867 37.622 38.487 0.004 0.000 1.090 309 N HN 0.487 nan 8.380 nan 0.000 0.558 310 E N 0.194 120.405 120.200 0.018 0.000 2.354 310 E HA 0.317 4.667 4.350 -0.000 0.000 0.269 310 E C 0.262 176.883 176.600 0.034 0.000 1.036 310 E CA -0.295 56.118 56.400 0.023 0.000 0.876 310 E CB 1.487 31.201 29.700 0.023 0.000 1.009 310 E HN -0.029 nan 8.360 nan 0.000 0.416 311 V N 3.378 123.312 119.914 0.032 0.000 2.357 311 V HA 0.205 4.325 4.120 -0.000 0.000 0.284 311 V C -0.113 176.011 176.094 0.049 0.000 1.018 311 V CA -0.719 61.603 62.300 0.035 0.000 0.841 311 V CB 1.589 33.420 31.823 0.013 0.000 0.991 311 V HN 0.329 nan 8.190 nan 0.000 0.437 312 V N 6.699 126.665 119.914 0.087 0.000 2.384 312 V HA 0.475 4.595 4.120 -0.000 0.000 0.287 312 V C 0.020 176.162 176.094 0.080 0.000 1.020 312 V CA -0.516 61.853 62.300 0.115 0.000 0.850 312 V CB 1.739 33.676 31.823 0.191 0.000 0.987 312 V HN 0.675 nan 8.190 nan 0.000 0.436 313 I N 4.112 124.697 120.570 0.025 0.000 2.416 313 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 313 I C 1.181 177.264 176.117 -0.057 0.000 1.051 313 I CA 0.101 61.375 61.300 -0.043 0.000 1.375 313 I CB 0.865 38.848 38.000 -0.028 0.000 1.407 313 I HN 0.664 nan 8.210 nan 0.000 0.516 314 N N 4.564 123.162 118.700 -0.170 0.000 2.420 314 N HA 0.093 4.833 4.740 -0.000 0.000 0.185 314 N C -0.145 175.283 175.510 -0.136 0.000 1.033 314 N CA 0.953 53.901 53.050 -0.170 0.000 0.879 314 N CB 0.626 38.850 38.487 -0.438 0.000 1.071 314 N HN 0.631 nan 8.380 nan 0.000 0.437 315 E N -0.472 119.644 120.200 -0.140 0.000 2.343 315 E HA 0.340 4.690 4.350 -0.000 0.000 0.278 315 E C -1.381 175.182 176.600 -0.061 0.000 0.910 315 E CA -0.675 55.667 56.400 -0.096 0.000 0.757 315 E CB 2.106 31.746 29.700 -0.100 0.000 1.218 315 E HN 0.008 nan 8.360 nan 0.000 0.435 316 I N 2.501 123.051 120.570 -0.033 0.000 2.410 316 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 316 I C -0.512 175.610 176.117 0.008 0.000 1.009 316 I CA -0.564 60.739 61.300 0.005 0.000 1.111 316 I CB 1.321 39.330 38.000 0.015 0.000 1.262 316 I HN 0.398 nan 8.210 nan 0.000 0.443 317 N N 4.332 123.052 118.700 0.032 0.000 2.444 317 N HA 0.190 4.930 4.740 -0.000 0.000 0.262 317 N C 1.029 176.567 175.510 0.048 0.000 0.974 317 N CA 0.037 53.107 53.050 0.033 0.000 0.933 317 N CB 2.122 40.632 38.487 0.038 0.000 1.137 317 N HN 0.650 nan 8.380 nan 0.000 0.498 318 T N -0.121 114.450 114.554 0.029 0.000 3.054 318 T HA 0.101 4.451 4.350 -0.000 0.000 0.259 318 T C 0.626 175.330 174.700 0.007 0.000 1.092 318 T CA 0.493 62.603 62.100 0.016 0.000 1.121 318 T CB 0.265 69.130 68.868 -0.004 0.000 0.912 318 T HN 0.176 nan 8.240 nan 0.000 0.489 319 L N 3.286 124.537 121.223 0.046 0.000 2.556 319 L HA 0.524 4.864 4.340 -0.000 0.000 0.243 319 L C -2.535 174.459 176.870 0.206 0.000 1.331 319 L CA -3.042 51.854 54.840 0.093 0.000 0.927 319 L CB 1.186 43.307 42.059 0.103 0.000 1.219 319 L HN 0.066 nan 8.230 nan 0.000 0.490 320 P HA 0.135 nan 4.420 nan 0.000 0.272 320 P C 0.458 177.873 177.300 0.192 0.000 1.230 320 P CA -0.222 62.947 63.100 0.115 0.000 0.788 320 P CB 0.890 32.663 31.700 0.123 0.000 0.949 321 G N 0.727 109.521 108.800 -0.010 0.000 2.187 321 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.239 321 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.239 321 G C -0.577 174.497 174.900 0.290 0.000 1.200 321 G CA -0.099 45.004 45.100 0.005 0.000 0.888 321 G HN 0.505 nan 8.290 nan 0.000 0.482 322 F N 2.005 122.069 119.950 0.190 0.000 2.810 322 F HA 0.246 4.773 4.527 0.000 0.000 0.353 322 F C 1.400 177.325 175.800 0.209 0.000 1.227 322 F CA -0.326 57.821 58.000 0.245 0.000 1.210 322 F CB 0.426 39.593 39.000 0.279 0.000 1.039 322 F HN 0.625 nan 8.300 nan 0.000 0.509 323 T N -1.720 112.899 114.554 0.109 0.000 2.868 323 T HA 0.057 4.407 4.350 -0.000 0.000 0.292 323 T C 1.446 175.954 174.700 -0.320 0.000 1.028 323 T CA -0.267 61.821 62.100 -0.021 0.000 1.059 323 T CB 0.858 69.710 68.868 -0.028 0.000 0.991 323 T HN 0.384 nan 8.240 nan 0.000 0.531 324 N N 1.282 119.666 118.700 -0.527 0.000 2.573 324 N HA -0.082 4.658 4.740 -0.000 0.000 0.187 324 N C 1.308 176.542 175.510 -0.461 0.000 1.107 324 N CA 0.692 53.195 53.050 -0.911 0.000 0.918 324 N CB -0.417 37.551 38.487 -0.864 0.000 0.966 324 N HN 0.759 nan 8.380 nan 0.000 0.448 325 I N 0.095 120.498 120.570 -0.279 0.000 3.783 325 I HA 0.043 4.213 4.170 -0.000 0.000 0.310 325 I C 0.186 176.217 176.117 -0.143 0.000 1.274 325 I CA -0.072 61.122 61.300 -0.177 0.000 1.294 325 I CB 0.173 38.101 38.000 -0.120 0.000 1.051 325 I HN -0.025 nan 8.210 nan 0.000 0.435 326 S N 0.583 116.197 115.700 -0.145 0.000 2.608 326 S HA 0.009 4.479 4.470 -0.000 0.000 0.261 326 S C 0.952 175.511 174.600 -0.069 0.000 1.314 326 S CA -0.424 57.730 58.200 -0.077 0.000 0.992 326 S CB 1.199 64.384 63.200 -0.026 0.000 0.935 326 S HN 0.164 nan 8.310 nan 0.000 0.564 327 M N 1.054 120.635 119.600 -0.031 0.000 2.086 327 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 327 M C 1.728 178.014 176.300 -0.023 0.000 1.067 327 M CA 1.732 57.008 55.300 -0.039 0.000 1.116 327 M CB -0.800 31.781 32.600 -0.030 0.000 1.348 327 M HN 0.792 nan 8.290 nan 0.000 0.407 328 Y N 0.487 120.765 120.300 -0.036 0.000 2.097 328 Y HA -0.159 4.391 4.550 -0.000 0.000 0.282 328 Y C -0.938 174.978 175.900 0.027 0.000 1.152 328 Y CA 2.390 60.507 58.100 0.028 0.000 1.136 328 Y CB -1.666 36.905 38.460 0.184 0.000 0.975 328 Y HN 0.249 nan 8.280 nan 0.000 0.498 329 P HA -0.133 nan 4.420 nan 0.000 0.217 329 P C 1.228 178.493 177.300 -0.058 0.000 1.151 329 P CA 1.634 64.728 63.100 -0.011 0.000 0.828 329 P CB 0.052 31.606 31.700 -0.244 0.000 0.788 330 K N -0.316 120.012 120.400 -0.121 0.000 2.097 330 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 330 K C 2.047 178.563 176.600 -0.141 0.000 1.049 330 K CA 1.080 57.295 56.287 -0.119 0.000 0.933 330 K CB -1.278 31.150 32.500 -0.119 0.000 0.717 330 K HN 0.251 nan 8.250 nan 0.000 0.442 331 L N -1.685 119.398 121.223 -0.234 0.000 2.093 331 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 331 L C 2.268 178.883 176.870 -0.424 0.000 1.085 331 L CA 1.101 55.716 54.840 -0.374 0.000 0.755 331 L CB -0.385 41.358 42.059 -0.527 0.000 0.904 331 L HN 0.211 nan 8.230 nan 0.000 0.435 332 W N 0.305 121.481 121.300 -0.207 0.000 2.388 332 W HA -0.158 4.502 4.660 0.000 0.000 0.294 332 W C 2.755 179.227 176.519 -0.078 0.000 1.212 332 W CA 0.520 57.779 57.345 -0.144 0.000 1.271 332 W CB -0.080 29.301 29.460 -0.131 0.000 1.126 332 W HN 0.134 nan 8.180 nan 0.000 0.535 333 Q N -0.131 119.747 119.800 0.130 0.000 2.124 333 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 333 Q C 2.318 178.338 176.000 0.032 0.000 0.977 333 Q CA 1.753 57.604 55.803 0.079 0.000 0.850 333 Q CB -0.545 28.210 28.738 0.028 0.000 0.901 333 Q HN 0.260 nan 8.270 nan 0.000 0.429 334 A N -0.127 122.678 122.820 -0.025 0.000 2.209 334 A HA -0.034 4.285 4.320 -0.000 0.000 0.212 334 A C 1.637 179.201 177.584 -0.034 0.000 1.158 334 A CA 0.975 52.985 52.037 -0.045 0.000 0.742 334 A CB 0.127 19.075 19.000 -0.087 0.000 0.790 334 A HN 0.189 nan 8.150 nan 0.000 0.472 335 S N -1.731 113.968 115.700 -0.000 0.000 2.554 335 S HA 0.427 4.897 4.470 -0.000 0.000 0.226 335 S C 1.141 175.816 174.600 0.125 0.000 0.980 335 S CA 0.473 58.697 58.200 0.039 0.000 0.939 335 S CB 0.522 63.725 63.200 0.005 0.000 0.832 335 S HN 1.504 nan 8.310 nan 0.000 0.486 336 G N 1.238 110.106 108.800 0.113 0.000 2.163 336 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.213 336 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.213 336 G C -0.388 174.578 174.900 0.110 0.000 0.991 336 G CA -0.242 44.914 45.100 0.095 0.000 0.653 336 G HN 0.416 nan 8.290 nan 0.000 0.518 337 L N 2.098 123.422 121.223 0.168 0.000 2.316 337 L HA 0.797 5.137 4.340 -0.000 0.000 0.280 337 L C 0.816 177.772 176.870 0.142 0.000 1.006 337 L CA 0.070 54.984 54.840 0.123 0.000 0.836 337 L CB 1.064 43.161 42.059 0.064 0.000 1.221 337 L HN 0.381 nan 8.230 nan 0.000 0.418 338 G N 2.253 111.116 108.800 0.105 0.000 2.606 338 G HA2 0.036 3.996 3.960 -0.000 0.000 0.252 338 G HA3 0.036 3.996 3.960 -0.000 0.000 0.252 338 G C 0.081 175.089 174.900 0.180 0.000 1.206 338 G CA -0.052 45.125 45.100 0.129 0.000 0.861 338 G HN 0.701 nan 8.290 nan 0.000 0.561 339 Y N 0.379 120.707 120.300 0.045 0.000 2.163 339 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 339 Y C 3.131 179.086 175.900 0.092 0.000 1.136 339 Y CA 2.453 60.583 58.100 0.050 0.000 1.147 339 Y CB -0.502 37.962 38.460 0.006 0.000 0.987 339 Y HN 0.485 nan 8.280 nan 0.000 0.509 340 T N 0.419 115.003 114.554 0.049 0.000 2.665 340 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 340 T C 1.409 176.124 174.700 0.024 0.000 1.035 340 T CA 1.849 63.943 62.100 -0.010 0.000 1.151 340 T CB -0.385 68.510 68.868 0.045 0.000 0.862 340 T HN 0.375 nan 8.240 nan 0.000 0.438 341 D N 0.681 121.111 120.400 0.049 0.000 2.178 341 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 341 D C 2.017 178.335 176.300 0.030 0.000 0.974 341 D CA 0.387 54.412 54.000 0.042 0.000 0.841 341 D CB -0.365 40.453 40.800 0.029 0.000 0.953 341 D HN 0.212 nan 8.370 nan 0.000 0.478 342 L N 0.809 122.063 121.223 0.051 0.000 2.046 342 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 342 L C 2.036 178.985 176.870 0.130 0.000 1.077 342 L CA 1.318 56.202 54.840 0.073 0.000 0.747 342 L CB -0.491 41.683 42.059 0.192 0.000 0.896 342 L HN -0.062 nan 8.230 nan 0.000 0.432 343 I N -0.999 119.641 120.570 0.117 0.000 2.179 343 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 343 I C 2.378 178.539 176.117 0.073 0.000 1.088 343 I CA 1.441 62.821 61.300 0.132 0.000 1.357 343 I CB -0.406 37.587 38.000 -0.012 0.000 1.051 343 I HN 0.215 nan 8.210 nan 0.000 0.409 344 S N 0.239 115.997 115.700 0.095 0.000 2.368 344 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 344 S C 2.058 176.706 174.600 0.080 0.000 1.030 344 S CA 1.282 59.578 58.200 0.161 0.000 0.999 344 S CB -0.312 63.025 63.200 0.229 0.000 0.844 344 S HN 0.273 nan 8.310 nan 0.000 0.459 345 R N 1.506 122.023 120.500 0.029 0.000 2.096 345 R HA 0.076 4.416 4.340 -0.000 0.000 0.235 345 R C 1.982 178.256 176.300 -0.043 0.000 1.127 345 R CA 1.244 57.333 56.100 -0.019 0.000 0.968 345 R CB -0.917 29.339 30.300 -0.074 0.000 0.861 345 R HN 0.406 nan 8.270 nan 0.000 0.440 346 L N -0.405 120.788 121.223 -0.049 0.000 2.046 346 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 346 L C 2.270 179.029 176.870 -0.185 0.000 1.077 346 L CA 1.316 56.076 54.840 -0.134 0.000 0.747 346 L CB -0.356 41.580 42.059 -0.207 0.000 0.896 346 L HN 0.191 nan 8.230 nan 0.000 0.432 347 I N -0.046 120.433 120.570 -0.152 0.000 2.226 347 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 347 I C 2.658 178.728 176.117 -0.078 0.000 1.100 347 I CA 1.663 62.866 61.300 -0.162 0.000 1.374 347 I CB -0.336 37.509 38.000 -0.258 0.000 1.057 347 I HN 0.392 nan 8.210 nan 0.000 0.413 348 E N 1.309 121.498 120.200 -0.018 0.000 2.274 348 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 348 E C 2.177 178.758 176.600 -0.031 0.000 0.996 348 E CA 0.839 57.240 56.400 0.002 0.000 0.840 348 E CB -0.320 29.402 29.700 0.037 0.000 0.772 348 E HN 0.481 nan 8.360 nan 0.000 0.491 349 L N 1.213 122.402 121.223 -0.057 0.000 2.056 349 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 349 L C 2.847 179.663 176.870 -0.090 0.000 1.078 349 L CA 1.156 55.957 54.840 -0.064 0.000 0.749 349 L CB -0.524 41.496 42.059 -0.064 0.000 0.901 349 L HN 0.234 nan 8.230 nan 0.000 0.433 350 A N 0.292 123.033 122.820 -0.131 0.000 1.892 350 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 350 A C 2.263 179.781 177.584 -0.110 0.000 1.188 350 A CA 1.870 53.804 52.037 -0.172 0.000 0.631 350 A CB -0.837 18.043 19.000 -0.200 0.000 0.822 350 A HN 0.376 nan 8.150 nan 0.000 0.447 351 L N -1.151 120.032 121.223 -0.066 0.000 2.072 351 L HA -0.175 4.165 4.340 -0.000 0.000 0.205 351 L C 2.635 179.514 176.870 0.015 0.000 1.079 351 L CA 1.591 56.422 54.840 -0.016 0.000 0.752 351 L CB -0.640 41.416 42.059 -0.005 0.000 0.906 351 L HN 0.465 nan 8.230 nan 0.000 0.436 352 E N -0.100 120.095 120.200 -0.008 0.000 2.085 352 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 352 E C 2.274 178.864 176.600 -0.016 0.000 0.994 352 E CA 1.177 57.572 56.400 -0.008 0.000 0.801 352 E CB -0.115 29.576 29.700 -0.016 0.000 0.743 352 E HN 0.295 nan 8.360 nan 0.000 0.453 353 R N -0.012 120.465 120.500 -0.040 0.000 2.073 353 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 353 R C 2.366 178.636 176.300 -0.051 0.000 1.134 353 R CA 1.757 57.819 56.100 -0.063 0.000 0.952 353 R CB -0.234 29.998 30.300 -0.115 0.000 0.850 353 R HN 0.237 nan 8.270 nan 0.000 0.433 354 H N -0.420 118.571 119.070 -0.130 0.000 2.352 354 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 354 H C 1.666 176.961 175.328 -0.055 0.000 1.097 354 H CA 2.527 58.515 56.048 -0.101 0.000 1.311 354 H CB -0.142 29.566 29.762 -0.090 0.000 1.377 354 H HN 0.151 nan 8.280 nan 0.000 0.504 355 T N -0.024 114.544 114.554 0.024 0.000 2.777 355 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 355 T C 2.232 176.893 174.700 -0.065 0.000 1.040 355 T CA 1.234 63.322 62.100 -0.020 0.000 1.141 355 T CB -0.687 68.192 68.868 0.018 0.000 0.868 355 T HN 0.547 nan 8.240 nan 0.000 0.444 356 A N 2.194 124.981 122.820 -0.054 0.000 1.978 356 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 356 A C 2.225 179.761 177.584 -0.080 0.000 1.170 356 A CA 1.512 53.515 52.037 -0.056 0.000 0.636 356 A CB -0.538 18.436 19.000 -0.044 0.000 0.810 356 A HN 0.368 nan 8.150 nan 0.000 0.448 357 N N 0.522 119.149 118.700 -0.122 0.000 2.250 357 N HA -0.087 4.653 4.740 -0.000 0.000 0.181 357 N C 1.211 176.636 175.510 -0.142 0.000 1.017 357 N CA 1.114 54.085 53.050 -0.131 0.000 0.866 357 N CB -0.494 37.896 38.487 -0.162 0.000 0.985 357 N HN 0.438 nan 8.380 nan 0.000 0.429 358 N N 1.022 119.603 118.700 -0.198 0.000 2.364 358 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 358 N C 1.281 176.741 175.510 -0.084 0.000 1.022 358 N CA 0.641 53.600 53.050 -0.151 0.000 0.883 358 N CB -0.173 38.214 38.487 -0.167 0.000 0.965 358 N HN 0.223 nan 8.380 nan 0.000 0.438 359 A N 0.532 123.310 122.820 -0.070 0.000 2.167 359 A HA 0.101 4.421 4.320 -0.000 0.000 0.214 359 A C 0.994 178.555 177.584 -0.038 0.000 1.151 359 A CA -0.006 52.004 52.037 -0.046 0.000 0.735 359 A CB -0.223 18.755 19.000 -0.037 0.000 0.802 359 A HN 0.161 nan 8.150 nan 0.000 0.467 360 L N 0.597 121.794 121.223 -0.043 0.000 2.456 360 L HA 0.103 4.442 4.340 -0.000 0.000 0.272 360 L C 0.402 177.256 176.870 -0.027 0.000 1.189 360 L CA -0.104 54.716 54.840 -0.033 0.000 0.846 360 L CB 0.571 42.610 42.059 -0.034 0.000 1.111 360 L HN 0.193 nan 8.230 nan 0.000 0.475 361 K N 0.510 120.898 120.400 -0.020 0.000 2.185 361 K HA 0.100 4.420 4.320 -0.000 0.000 0.271 361 K C 0.768 177.360 176.600 -0.012 0.000 1.013 361 K CA -0.113 56.165 56.287 -0.015 0.000 0.943 361 K CB 1.440 33.933 32.500 -0.012 0.000 0.998 361 K HN 0.533 nan 8.250 nan 0.000 0.468 362 T N 0.147 114.696 114.554 -0.009 0.000 3.040 362 T HA 0.048 4.398 4.350 -0.000 0.000 0.252 362 T C 0.227 174.925 174.700 -0.003 0.000 1.064 362 T CA 0.968 63.065 62.100 -0.005 0.000 1.110 362 T CB 0.214 69.081 68.868 -0.002 0.000 0.921 362 T HN 0.849 nan 8.240 nan 0.000 0.480 363 T N 0.000 114.552 114.554 -0.004 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 363 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658