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 1uxj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKKISIIGA GFVGSTTAHW LAAKELGDIV LLDIVEGVPQ GKALDLYEAS DATA SEQUENCE PIEGFDVRVT GTNNYADTAN SDVIVVTSGA PXXXXXXXXX LIKVNADITR DATA SEQUENCE ACISQAAPLS PNAVIIMVNN PLDAMTYLAA EVSGFPKERV IGQAGVLDAA DATA SEQUENCE RYRTFIAMEA GVSVKDVQAM LMGGHGDEMV PLPRFSTISG IPVSEFIAPD DATA SEQUENCE RLAQIVERTR KGGGEIVNLL KTGSAYYAPA AATAQMVEAV LKDKKRVMPV DATA SEQUENCE AAYLTGQYGL NDIYFGVPVI LGAGGVEKIL ELPLNEEEMA LLNASAKAVR DATA SEQUENCE ATLDTLKS 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 R N 1.075 121.583 120.500 0.014 0.000 2.855 2 R HA 0.607 4.947 4.340 0.000 0.000 0.266 2 R C -1.159 175.148 176.300 0.011 0.000 1.034 2 R CA -1.228 54.879 56.100 0.012 0.000 0.944 2 R CB 1.661 31.968 30.300 0.012 0.000 1.219 2 R HN 0.451 nan 8.270 nan 0.000 0.474 3 K N 1.730 122.135 120.400 0.009 0.000 2.276 3 K HA 0.119 4.439 4.320 0.000 0.000 0.259 3 K C -0.319 176.288 176.600 0.011 0.000 1.001 3 K CA 0.122 56.415 56.287 0.010 0.000 0.927 3 K CB 0.593 33.098 32.500 0.009 0.000 0.969 3 K HN 0.429 nan 8.250 nan 0.000 0.490 4 K N 2.063 122.472 120.400 0.015 0.000 2.471 4 K HA 0.396 4.716 4.320 0.000 0.000 0.252 4 K C -1.110 175.502 176.600 0.020 0.000 0.938 4 K CA -0.450 55.847 56.287 0.017 0.000 0.796 4 K CB 0.838 33.351 32.500 0.022 0.000 1.161 4 K HN 0.448 nan 8.250 nan 0.000 0.425 5 I N 2.506 123.085 120.570 0.016 0.000 2.436 5 I HA 0.243 4.414 4.170 0.000 0.000 0.289 5 I C -0.559 175.568 176.117 0.016 0.000 1.010 5 I CA -0.667 60.644 61.300 0.019 0.000 1.098 5 I CB 2.213 40.221 38.000 0.014 0.000 1.266 5 I HN 0.458 nan 8.210 nan 0.000 0.434 6 S N 6.649 122.362 115.700 0.021 0.000 2.449 6 S HA 0.622 5.092 4.470 0.000 0.000 0.310 6 S C -0.314 174.291 174.600 0.008 0.000 1.096 6 S CA -0.477 57.729 58.200 0.010 0.000 1.095 6 S CB 1.144 64.355 63.200 0.018 0.000 1.007 6 S HN 0.354 nan 8.310 nan 0.000 0.474 7 I N 4.169 124.735 120.570 -0.006 0.000 2.354 7 I HA 0.318 4.488 4.170 0.000 0.000 0.286 7 I C -0.732 175.369 176.117 -0.027 0.000 1.007 7 I CA -0.558 60.739 61.300 -0.004 0.000 1.167 7 I CB 0.945 38.946 38.000 0.002 0.000 1.320 7 I HN 0.396 nan 8.210 nan 0.000 0.458 8 I N 5.873 126.434 120.570 -0.016 0.000 2.291 8 I HA 0.435 4.606 4.170 0.000 0.000 0.292 8 I C 0.751 176.858 176.117 -0.018 0.000 1.064 8 I CA -0.276 61.006 61.300 -0.030 0.000 1.269 8 I CB 0.057 38.073 38.000 0.028 0.000 1.418 8 I HN 0.830 nan 8.210 nan 0.000 0.485 9 G N 4.857 113.632 108.800 -0.040 0.000 3.199 9 G HA2 0.127 4.087 3.960 0.000 0.000 0.680 9 G HA3 0.127 4.087 3.960 0.000 0.000 0.680 9 G C -0.075 174.799 174.900 -0.043 0.000 1.197 9 G CA -0.371 44.710 45.100 -0.031 0.000 1.143 9 G HN 0.924 nan 8.290 nan 0.000 0.492 10 A N 1.569 124.349 122.820 -0.066 0.000 2.988 10 A HA 0.750 5.070 4.320 0.000 0.000 0.288 10 A C 1.464 178.969 177.584 -0.131 0.000 1.385 10 A CA 1.142 53.128 52.037 -0.084 0.000 1.001 10 A CB -0.250 18.698 19.000 -0.087 0.000 1.071 10 A HN 1.912 nan 8.150 nan 0.000 0.608 11 G N -0.934 107.794 108.800 -0.120 0.000 2.582 11 G HA2 0.407 4.367 3.960 0.000 0.000 0.232 11 G HA3 0.407 4.367 3.960 0.000 0.000 0.232 11 G C 0.613 175.357 174.900 -0.261 0.000 1.458 11 G CA -0.400 44.582 45.100 -0.197 0.000 1.062 11 G HN 0.175 nan 8.290 nan 0.000 0.566 12 F N -0.646 119.169 119.950 -0.224 0.000 2.069 12 F HA -0.115 4.412 4.527 0.000 0.000 0.298 12 F C 2.977 178.655 175.800 -0.205 0.000 1.113 12 F CA 1.450 59.207 58.000 -0.405 0.000 1.214 12 F CB -0.653 37.929 39.000 -0.696 0.000 0.978 12 F HN 0.010 nan 8.300 nan 0.000 0.474 13 V N -0.323 119.663 119.914 0.121 0.000 2.358 13 V HA -0.192 3.928 4.120 0.000 0.000 0.246 13 V C 2.631 178.782 176.094 0.095 0.000 1.047 13 V CA 1.905 64.289 62.300 0.141 0.000 1.035 13 V CB -1.543 30.356 31.823 0.127 0.000 0.658 13 V HN 0.484 nan 8.190 nan 0.000 0.452 14 G N 0.498 109.323 108.800 0.041 0.000 2.421 14 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 14 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 14 G C 1.892 176.804 174.900 0.019 0.000 1.171 14 G CA 1.408 46.523 45.100 0.024 0.000 0.775 14 G HN 0.634 nan 8.290 nan 0.000 0.543 15 S N 0.072 115.758 115.700 -0.023 0.000 2.383 15 S HA -0.102 4.368 4.470 0.000 0.000 0.227 15 S C 2.218 176.842 174.600 0.039 0.000 1.026 15 S CA 2.003 60.188 58.200 -0.025 0.000 0.981 15 S CB -0.773 62.366 63.200 -0.102 0.000 0.818 15 S HN 0.251 nan 8.310 nan 0.000 0.472 16 T N 1.912 116.507 114.554 0.068 0.000 2.915 16 T HA -0.020 4.330 4.350 0.000 0.000 0.269 16 T C 1.872 176.673 174.700 0.169 0.000 1.071 16 T CA 1.682 63.846 62.100 0.105 0.000 1.132 16 T CB -0.764 68.204 68.868 0.166 0.000 0.878 16 T HN 0.547 nan 8.240 nan 0.000 0.479 17 T N 1.933 116.609 114.554 0.203 0.000 2.821 17 T HA 0.034 4.385 4.350 0.000 0.000 0.267 17 T C 2.431 177.241 174.700 0.183 0.000 1.046 17 T CA 1.032 63.279 62.100 0.246 0.000 1.139 17 T CB -0.435 68.526 68.868 0.155 0.000 0.871 17 T HN 0.429 nan 8.240 nan 0.000 0.454 18 A N 0.781 123.667 122.820 0.110 0.000 1.933 18 A HA -0.167 4.153 4.320 0.000 0.000 0.218 18 A C 1.974 179.606 177.584 0.079 0.000 1.175 18 A CA 2.023 54.099 52.037 0.066 0.000 0.628 18 A CB -0.955 18.063 19.000 0.030 0.000 0.814 18 A HN 0.757 nan 8.150 nan 0.000 0.444 19 H N -2.388 116.654 119.070 -0.048 0.000 2.293 19 H HA -0.229 4.327 4.556 0.000 0.000 0.300 19 H C 2.054 177.307 175.328 -0.125 0.000 1.082 19 H CA 1.750 57.720 56.048 -0.130 0.000 1.308 19 H CB -0.192 29.440 29.762 -0.217 0.000 1.375 19 H HN 0.686 nan 8.280 nan 0.000 0.495 20 W N 0.829 122.186 121.300 0.094 0.000 2.338 20 W HA -0.163 4.497 4.660 0.000 0.000 0.304 20 W C 2.481 178.976 176.519 -0.041 0.000 1.212 20 W CA 0.642 57.982 57.345 -0.008 0.000 1.264 20 W CB -0.167 29.279 29.460 -0.023 0.000 1.142 20 W HN 0.216 nan 8.180 nan 0.000 0.512 21 L N -0.259 121.076 121.223 0.187 0.000 2.056 21 L HA -0.174 4.166 4.340 0.000 0.000 0.207 21 L C 2.686 179.496 176.870 -0.100 0.000 1.078 21 L CA 1.148 56.014 54.840 0.045 0.000 0.749 21 L CB -1.254 40.826 42.059 0.035 0.000 0.901 21 L HN 0.003 nan 8.230 nan 0.000 0.433 22 A N 0.265 122.966 122.820 -0.199 0.000 1.883 22 A HA -0.216 4.104 4.320 0.000 0.000 0.217 22 A C 2.515 179.524 177.584 -0.959 0.000 1.186 22 A CA 1.842 53.551 52.037 -0.548 0.000 0.624 22 A CB -0.752 17.910 19.000 -0.563 0.000 0.822 22 A HN 0.404 nan 8.150 nan 0.000 0.444 23 A N -0.441 121.995 122.820 -0.640 0.000 2.019 23 A HA -0.146 4.174 4.320 0.000 0.000 0.219 23 A C 2.026 179.501 177.584 -0.182 0.000 1.164 23 A CA 1.743 53.530 52.037 -0.416 0.000 0.644 23 A CB -0.379 18.607 19.000 -0.022 0.000 0.805 23 A HN 0.576 nan 8.150 nan 0.000 0.449 24 K N -1.112 119.213 120.400 -0.125 0.000 2.366 24 K HA 0.010 4.331 4.320 0.000 0.000 0.198 24 K C 0.228 176.794 176.600 -0.055 0.000 1.044 24 K CA 0.535 56.795 56.287 -0.045 0.000 0.973 24 K CB 0.089 32.582 32.500 -0.012 0.000 0.767 24 K HN 0.581 nan 8.250 nan 0.000 0.475 25 E N 0.664 120.793 120.200 -0.118 0.000 2.252 25 E HA -0.210 4.140 4.350 0.000 0.000 0.218 25 E C 0.067 176.651 176.600 -0.027 0.000 1.253 25 E CA -0.147 56.219 56.400 -0.056 0.000 0.705 25 E CB -1.143 28.567 29.700 0.017 0.000 1.172 25 E HN 0.323 nan 8.360 nan 0.000 0.369 26 L N -0.717 120.484 121.223 -0.037 0.000 2.477 26 L HA 0.336 4.676 4.340 0.000 0.000 0.220 26 L C 1.295 178.158 176.870 -0.012 0.000 1.106 26 L CA 0.659 55.489 54.840 -0.017 0.000 0.851 26 L CB 0.528 42.579 42.059 -0.014 0.000 0.994 26 L HN 0.457 nan 8.230 nan 0.000 0.462 27 G N -1.193 107.595 108.800 -0.020 0.000 2.356 27 G HA2 -0.007 3.953 3.960 0.000 0.000 0.288 27 G HA3 -0.007 3.953 3.960 0.000 0.000 0.288 27 G C -1.875 173.012 174.900 -0.021 0.000 1.302 27 G CA -0.926 44.167 45.100 -0.012 0.000 0.887 27 G HN -0.154 nan 8.290 nan 0.000 0.521 28 D N -0.056 120.337 120.400 -0.011 0.000 2.399 28 D HA 0.457 5.097 4.640 0.000 0.000 0.241 28 D C 0.215 176.508 176.300 -0.012 0.000 1.133 28 D CA 0.685 54.677 54.000 -0.013 0.000 0.890 28 D CB 1.405 42.208 40.800 0.005 0.000 1.201 28 D HN 0.406 nan 8.370 nan 0.000 0.432 29 I N 1.023 121.583 120.570 -0.017 0.000 2.466 29 I HA 0.207 4.377 4.170 0.000 0.000 0.289 29 I C -0.574 175.543 176.117 0.000 0.000 1.026 29 I CA -0.925 60.369 61.300 -0.010 0.000 1.078 29 I CB 2.163 40.151 38.000 -0.020 0.000 1.249 29 I HN -0.090 nan 8.210 nan 0.000 0.429 30 V N 7.238 127.152 119.914 -0.001 0.000 2.409 30 V HA 0.405 4.525 4.120 0.000 0.000 0.291 30 V C -0.141 175.940 176.094 -0.023 0.000 1.020 30 V CA -0.507 61.789 62.300 -0.007 0.000 0.848 30 V CB 1.867 33.684 31.823 -0.010 0.000 0.990 30 V HN 0.485 nan 8.190 nan 0.000 0.430 31 L N 6.013 127.219 121.223 -0.028 0.000 2.265 31 L HA 0.579 4.919 4.340 0.000 0.000 0.289 31 L C -0.444 176.381 176.870 -0.075 0.000 1.033 31 L CA -0.192 54.622 54.840 -0.044 0.000 0.814 31 L CB 1.413 43.452 42.059 -0.034 0.000 1.203 31 L HN 0.522 nan 8.230 nan 0.000 0.423 32 L N 3.990 125.147 121.223 -0.109 0.000 2.334 32 L HA 0.657 4.997 4.340 0.000 0.000 0.276 32 L C -1.122 175.655 176.870 -0.155 0.000 1.014 32 L CA -0.195 54.541 54.840 -0.174 0.000 0.815 32 L CB 1.894 43.768 42.059 -0.309 0.000 1.268 32 L HN 0.562 nan 8.230 nan 0.000 0.428 33 D N 2.490 122.801 120.400 -0.148 0.000 2.599 33 D HA 0.166 4.806 4.640 0.000 0.000 0.252 33 D C 0.072 176.322 176.300 -0.084 0.000 1.232 33 D CA -0.486 53.453 54.000 -0.102 0.000 0.819 33 D CB 2.467 43.219 40.800 -0.080 0.000 1.401 33 D HN 0.666 nan 8.370 nan 0.000 0.429 34 I N 1.071 121.616 120.570 -0.042 0.000 3.030 34 I HA 0.053 4.224 4.170 0.000 0.000 0.270 34 I C -0.010 176.096 176.117 -0.019 0.000 1.211 34 I CA 0.483 61.776 61.300 -0.012 0.000 1.479 34 I CB 0.513 38.523 38.000 0.016 0.000 1.105 34 I HN 0.067 nan 8.210 nan 0.000 0.447 35 V N 2.983 122.878 119.914 -0.032 0.000 2.488 35 V HA 0.100 4.220 4.120 0.000 0.000 0.277 35 V C 0.098 176.169 176.094 -0.038 0.000 1.046 35 V CA -0.455 61.826 62.300 -0.033 0.000 0.986 35 V CB 0.884 32.683 31.823 -0.040 0.000 0.989 35 V HN 0.228 nan 8.190 nan 0.000 0.475 36 E N 3.090 123.272 120.200 -0.030 0.000 2.392 36 E HA 0.407 4.757 4.350 0.000 0.000 0.264 36 E C 1.283 177.862 176.600 -0.035 0.000 1.024 36 E CA 0.781 57.163 56.400 -0.031 0.000 0.903 36 E CB 0.793 30.479 29.700 -0.022 0.000 0.963 36 E HN 0.948 nan 8.360 nan 0.000 0.432 37 G N 1.512 110.290 108.800 -0.036 0.000 2.640 37 G HA2 -0.389 3.571 3.960 0.000 0.000 0.226 37 G HA3 -0.389 3.571 3.960 0.000 0.000 0.226 37 G C 1.176 176.048 174.900 -0.047 0.000 1.222 37 G CA 0.277 45.354 45.100 -0.038 0.000 0.729 37 G HN 0.423 nan 8.290 nan 0.000 0.516 38 V N 3.724 123.605 119.914 -0.055 0.000 2.231 38 V HA -0.182 3.938 4.120 0.000 0.000 0.248 38 V C 1.057 177.108 176.094 -0.072 0.000 1.054 38 V CA 3.280 65.537 62.300 -0.072 0.000 1.015 38 V CB -1.393 30.379 31.823 -0.085 0.000 0.638 38 V HN 0.577 nan 8.190 nan 0.000 0.444 39 P HA -0.176 nan 4.420 nan 0.000 0.217 39 P C 1.465 178.739 177.300 -0.043 0.000 1.150 39 P CA 1.485 64.548 63.100 -0.062 0.000 0.832 39 P CB -0.017 31.643 31.700 -0.067 0.000 0.787 40 Q N 0.176 119.952 119.800 -0.039 0.000 2.061 40 Q HA -0.075 4.265 4.340 0.000 0.000 0.204 40 Q C 2.604 178.589 176.000 -0.024 0.000 0.984 40 Q CA 2.240 58.027 55.803 -0.026 0.000 0.846 40 Q CB -1.560 27.161 28.738 -0.028 0.000 0.902 40 Q HN 0.307 nan 8.270 nan 0.000 0.421 41 G N 0.657 109.436 108.800 -0.034 0.000 2.421 41 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 41 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 41 G C 1.203 176.084 174.900 -0.031 0.000 1.171 41 G CA 0.778 45.857 45.100 -0.034 0.000 0.775 41 G HN 0.240 nan 8.290 nan 0.000 0.543 42 K N 0.574 120.949 120.400 -0.043 0.000 2.097 42 K HA 0.091 4.411 4.320 0.000 0.000 0.205 42 K C 2.927 179.520 176.600 -0.012 0.000 1.050 42 K CA 0.910 57.172 56.287 -0.043 0.000 0.938 42 K CB -0.179 32.278 32.500 -0.070 0.000 0.718 42 K HN 0.268 nan 8.250 nan 0.000 0.442 43 A N 1.391 124.212 122.820 0.002 0.000 1.873 43 A HA -0.145 4.175 4.320 0.000 0.000 0.215 43 A C 2.096 179.737 177.584 0.096 0.000 1.186 43 A CA 1.132 53.195 52.037 0.044 0.000 0.616 43 A CB -0.490 18.536 19.000 0.044 0.000 0.823 43 A HN 0.227 nan 8.150 nan 0.000 0.442 44 L N 0.177 121.437 121.223 0.060 0.000 2.093 44 L HA -0.122 4.218 4.340 0.000 0.000 0.208 44 L C 1.937 178.841 176.870 0.057 0.000 1.085 44 L CA 2.631 57.503 54.840 0.054 0.000 0.755 44 L CB -0.625 41.427 42.059 -0.012 0.000 0.904 44 L HN 0.458 nan 8.230 nan 0.000 0.435 45 D N -0.694 119.721 120.400 0.026 0.000 2.104 45 D HA -0.231 4.409 4.640 0.000 0.000 0.194 45 D C 2.153 178.470 176.300 0.028 0.000 0.994 45 D CA 1.572 55.578 54.000 0.010 0.000 0.830 45 D CB -0.192 40.600 40.800 -0.013 0.000 0.959 45 D HN 0.294 nan 8.370 nan 0.000 0.452 46 L N -0.233 121.012 121.223 0.037 0.000 2.046 46 L HA -0.137 4.203 4.340 0.000 0.000 0.208 46 L C 2.169 179.125 176.870 0.143 0.000 1.077 46 L CA 1.545 56.410 54.840 0.042 0.000 0.747 46 L CB -1.152 40.916 42.059 0.015 0.000 0.896 46 L HN 0.097 nan 8.230 nan 0.000 0.432 47 Y N 1.024 121.342 120.300 0.031 0.000 2.181 47 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 47 Y C 2.387 178.268 175.900 -0.032 0.000 1.146 47 Y CA 2.006 60.126 58.100 0.035 0.000 1.164 47 Y CB -0.290 38.181 38.460 0.017 0.000 0.982 47 Y HN 0.419 nan 8.280 nan 0.000 0.515 48 E N -0.844 119.466 120.200 0.183 0.000 2.472 48 E HA -0.071 4.279 4.350 0.000 0.000 0.200 48 E C 1.915 178.513 176.600 -0.004 0.000 1.046 48 E CA 0.505 56.939 56.400 0.057 0.000 0.871 48 E CB -0.114 29.589 29.700 0.004 0.000 0.806 48 E HN 0.487 nan 8.360 nan 0.000 0.533 49 A N 1.022 123.831 122.820 -0.018 0.000 2.178 49 A HA -0.042 4.278 4.320 0.000 0.000 0.211 49 A C 2.207 179.623 177.584 -0.280 0.000 1.157 49 A CA 0.684 52.669 52.037 -0.087 0.000 0.780 49 A CB -0.150 18.827 19.000 -0.039 0.000 0.828 49 A HN 0.269 nan 8.150 nan 0.000 0.476 50 S N 0.833 116.281 115.700 -0.420 0.000 2.382 50 S HA -0.080 4.390 4.470 0.000 0.000 0.228 50 S C -0.484 173.767 174.600 -0.581 0.000 1.027 50 S CA 1.523 59.140 58.200 -0.972 0.000 0.991 50 S CB -1.509 61.257 63.200 -0.724 0.000 0.823 50 S HN 0.407 nan 8.310 nan 0.000 0.469 51 P HA 0.141 nan 4.420 nan 0.000 0.221 51 P C 1.286 178.493 177.300 -0.155 0.000 1.150 51 P CA 0.705 63.703 63.100 -0.169 0.000 0.800 51 P CB -0.112 31.533 31.700 -0.090 0.000 0.787 52 I N -0.550 119.922 120.570 -0.163 0.000 2.233 52 I HA -0.140 4.030 4.170 0.000 0.000 0.243 52 I C 2.010 178.066 176.117 -0.102 0.000 1.093 52 I CA 1.257 62.494 61.300 -0.105 0.000 1.380 52 I CB -0.518 37.437 38.000 -0.076 0.000 1.067 52 I HN -0.122 nan 8.210 nan 0.000 0.413 53 E N 0.857 120.952 120.200 -0.175 0.000 2.427 53 E HA 0.011 4.361 4.350 0.000 0.000 0.196 53 E C 1.466 178.032 176.600 -0.057 0.000 1.028 53 E CA 0.761 57.123 56.400 -0.063 0.000 0.864 53 E CB -0.109 29.645 29.700 0.089 0.000 0.813 53 E HN 0.533 nan 8.360 nan 0.000 0.514 54 G N 2.039 110.723 108.800 -0.193 0.000 2.198 54 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 54 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 54 G C -0.094 174.800 174.900 -0.011 0.000 1.042 54 G CA 0.603 45.646 45.100 -0.095 0.000 0.791 54 G HN 0.259 nan 8.290 nan 0.000 0.502 55 F N -1.050 118.897 119.950 -0.005 0.000 2.508 55 F HA 0.751 5.278 4.527 0.000 0.000 0.325 55 F C -0.453 175.324 175.800 -0.038 0.000 1.090 55 F CA -2.925 55.066 58.000 -0.015 0.000 0.945 55 F CB 1.533 40.526 39.000 -0.013 0.000 1.156 55 F HN -0.070 nan 8.300 nan 0.000 0.463 56 D N 3.458 123.995 120.400 0.228 0.000 2.485 56 D HA 0.407 5.047 4.640 0.000 0.000 0.221 56 D C -0.960 175.404 176.300 0.105 0.000 1.112 56 D CA 0.179 54.246 54.000 0.112 0.000 0.911 56 D CB 1.751 42.588 40.800 0.062 0.000 1.019 56 D HN 0.380 nan 8.370 nan 0.000 0.516 57 V N 3.008 122.968 119.914 0.077 0.000 2.623 57 V HA 0.314 4.434 4.120 0.000 0.000 0.304 57 V C 0.160 176.063 176.094 -0.317 0.000 1.054 57 V CA -0.883 61.387 62.300 -0.050 0.000 0.882 57 V CB 2.479 34.285 31.823 -0.027 0.000 1.002 57 V HN 0.264 nan 8.190 nan 0.000 0.424 58 R N 2.781 123.148 120.500 -0.221 0.000 2.235 58 R HA 0.500 4.841 4.340 0.000 0.000 0.338 58 R C -0.667 175.556 176.300 -0.129 0.000 1.087 58 R CA -0.205 55.759 56.100 -0.227 0.000 0.948 58 R CB 1.500 31.808 30.300 0.013 0.000 1.099 58 R HN 0.475 nan 8.270 nan 0.000 0.483 59 V N 4.096 123.901 119.914 -0.181 0.000 2.384 59 V HA 0.472 4.592 4.120 0.000 0.000 0.287 59 V C -0.345 175.849 176.094 0.167 0.000 1.020 59 V CA -0.118 62.185 62.300 0.006 0.000 0.850 59 V CB 1.696 33.509 31.823 -0.016 0.000 0.987 59 V HN 0.875 nan 8.190 nan 0.000 0.436 60 T N 3.139 117.753 114.554 0.100 0.000 2.907 60 T HA 0.840 5.190 4.350 0.000 0.000 0.292 60 T C -0.041 174.678 174.700 0.033 0.000 1.043 60 T CA -0.292 61.862 62.100 0.089 0.000 1.003 60 T CB 1.750 70.665 68.868 0.078 0.000 1.084 60 T HN 1.042 nan 8.240 nan 0.000 0.483 61 G N -0.268 108.541 108.800 0.015 0.000 2.420 61 G HA2 0.660 4.620 3.960 0.000 0.000 0.331 61 G HA3 0.660 4.620 3.960 0.000 0.000 0.331 61 G C -0.936 173.947 174.900 -0.030 0.000 1.168 61 G CA -0.698 44.392 45.100 -0.016 0.000 0.936 61 G HN 0.945 nan 8.290 nan 0.000 0.479 62 T N -1.116 113.405 114.554 -0.055 0.000 2.769 62 T HA 0.374 4.724 4.350 0.000 0.000 0.306 62 T C -0.129 174.513 174.700 -0.096 0.000 1.400 62 T CA -0.650 61.411 62.100 -0.065 0.000 1.007 62 T CB 1.298 70.127 68.868 -0.063 0.000 1.392 62 T HN 0.449 nan 8.240 nan 0.000 0.500 63 N N 0.873 119.523 118.700 -0.084 0.000 2.159 63 N HA 0.222 4.962 4.740 0.000 0.000 0.217 63 N C -0.483 174.975 175.510 -0.087 0.000 1.223 63 N CA -0.342 52.654 53.050 -0.090 0.000 0.896 63 N CB 0.481 38.942 38.487 -0.045 0.000 1.064 63 N HN 0.294 nan 8.380 nan 0.000 0.518 64 N N 0.449 119.102 118.700 -0.077 0.000 2.444 64 N HA 0.102 4.843 4.740 0.000 0.000 0.262 64 N C 0.011 175.497 175.510 -0.039 0.000 0.974 64 N CA -0.242 52.797 53.050 -0.018 0.000 0.933 64 N CB 0.616 39.107 38.487 0.007 0.000 1.137 64 N HN 0.056 nan 8.380 nan 0.000 0.498 65 Y N 2.194 122.495 120.300 0.002 0.000 2.384 65 Y HA -0.155 4.395 4.550 0.000 0.000 0.289 65 Y C 2.183 178.088 175.900 0.008 0.000 1.152 65 Y CA 1.515 59.617 58.100 0.003 0.000 1.258 65 Y CB -0.025 38.435 38.460 0.001 0.000 0.979 65 Y HN 0.747 nan 8.280 nan 0.000 0.549 66 A N -0.166 122.737 122.820 0.138 0.000 2.024 66 A HA -0.190 4.131 4.320 0.000 0.000 0.220 66 A C 1.737 179.355 177.584 0.057 0.000 1.164 66 A CA 1.892 53.981 52.037 0.087 0.000 0.643 66 A CB -0.475 18.562 19.000 0.062 0.000 0.806 66 A HN 0.346 nan 8.150 nan 0.000 0.451 67 D N -0.565 119.854 120.400 0.032 0.000 2.371 67 D HA -0.060 4.580 4.640 0.000 0.000 0.221 67 D C 1.733 178.043 176.300 0.017 0.000 0.986 67 D CA 1.549 55.558 54.000 0.015 0.000 0.899 67 D CB -0.182 40.614 40.800 -0.007 0.000 0.902 67 D HN 0.664 nan 8.370 nan 0.000 0.530 68 T N -2.425 112.149 114.554 0.033 0.000 3.086 68 T HA 0.380 4.730 4.350 0.000 0.000 0.250 68 T C 0.959 175.698 174.700 0.064 0.000 1.074 68 T CA -0.273 61.852 62.100 0.043 0.000 0.988 68 T CB 0.211 69.114 68.868 0.058 0.000 0.988 68 T HN 0.035 nan 8.240 nan 0.000 0.530 69 A N 2.376 125.235 122.820 0.065 0.000 2.561 69 A HA 0.306 4.626 4.320 0.000 0.000 0.234 69 A C 0.914 178.529 177.584 0.052 0.000 1.055 69 A CA -0.017 52.058 52.037 0.063 0.000 0.756 69 A CB -0.498 18.534 19.000 0.053 0.000 0.986 69 A HN 0.594 nan 8.150 nan 0.000 0.505 70 N N 0.163 118.895 118.700 0.054 0.000 2.754 70 N HA -0.139 4.601 4.740 0.000 0.000 0.248 70 N C -0.273 175.263 175.510 0.044 0.000 1.093 70 N CA 1.228 54.303 53.050 0.043 0.000 0.699 70 N CB -1.631 36.875 38.487 0.031 0.000 1.016 70 N HN 0.597 nan 8.380 nan 0.000 0.552 71 S N 0.244 115.978 115.700 0.058 0.000 2.580 71 S HA 0.147 4.618 4.470 0.000 0.000 0.274 71 S C 1.201 175.834 174.600 0.056 0.000 1.329 71 S CA -0.610 57.623 58.200 0.054 0.000 1.036 71 S CB 1.310 64.547 63.200 0.061 0.000 0.919 71 S HN 0.107 nan 8.310 nan 0.000 0.515 72 D N 0.673 121.100 120.400 0.044 0.000 2.213 72 D HA 0.071 4.711 4.640 0.000 0.000 0.205 72 D C 0.045 176.378 176.300 0.055 0.000 0.961 72 D CA 1.005 55.029 54.000 0.041 0.000 0.853 72 D CB 0.364 41.180 40.800 0.028 0.000 0.967 72 D HN 0.191 nan 8.370 nan 0.000 0.496 73 V N 1.400 121.346 119.914 0.053 0.000 2.760 73 V HA 0.363 4.483 4.120 0.000 0.000 0.309 73 V C -0.524 175.603 176.094 0.055 0.000 1.077 73 V CA -0.700 61.634 62.300 0.057 0.000 0.910 73 V CB 2.925 34.773 31.823 0.041 0.000 1.008 73 V HN -0.106 nan 8.190 nan 0.000 0.424 74 I N 4.218 124.823 120.570 0.058 0.000 2.382 74 I HA 0.494 4.664 4.170 0.000 0.000 0.286 74 I C -0.657 175.478 176.117 0.029 0.000 1.002 74 I CA -0.797 60.530 61.300 0.045 0.000 1.135 74 I CB 2.009 40.036 38.000 0.045 0.000 1.288 74 I HN 0.265 nan 8.210 nan 0.000 0.448 75 V N 7.307 127.236 119.914 0.025 0.000 2.427 75 V HA 0.355 4.475 4.120 0.000 0.000 0.286 75 V C -0.045 176.059 176.094 0.017 0.000 1.034 75 V CA -0.626 61.687 62.300 0.022 0.000 0.893 75 V CB 2.036 33.875 31.823 0.028 0.000 0.982 75 V HN 0.383 nan 8.190 nan 0.000 0.452 76 V N 4.480 124.401 119.914 0.012 0.000 2.313 76 V HA 0.421 4.541 4.120 0.000 0.000 0.278 76 V C 0.452 176.556 176.094 0.017 0.000 1.017 76 V CA -0.229 62.079 62.300 0.012 0.000 0.823 76 V CB 1.383 33.206 31.823 -0.001 0.000 1.010 76 V HN 1.030 nan 8.190 nan 0.000 0.443 77 T N -1.114 113.452 114.554 0.019 0.000 3.624 77 T HA 0.147 4.497 4.350 0.000 0.000 0.244 77 T C 0.815 175.525 174.700 0.016 0.000 1.063 77 T CA 0.226 62.341 62.100 0.024 0.000 1.252 77 T CB 0.383 69.270 68.868 0.032 0.000 1.021 77 T HN 0.601 nan 8.240 nan 0.000 0.590 78 S N -0.449 115.261 115.700 0.016 0.000 2.512 78 S HA 0.425 4.895 4.470 0.000 0.000 0.216 78 S C 1.374 175.983 174.600 0.015 0.000 1.006 78 S CA -0.174 58.035 58.200 0.014 0.000 0.915 78 S CB -0.116 63.099 63.200 0.024 0.000 0.824 78 S HN 0.770 nan 8.310 nan 0.000 0.497 79 G N 1.283 110.092 108.800 0.016 0.000 2.690 79 G HA2 0.477 4.437 3.960 0.000 0.000 0.239 79 G HA3 0.477 4.437 3.960 0.000 0.000 0.239 79 G C -0.066 174.842 174.900 0.014 0.000 1.233 79 G CA -0.153 44.955 45.100 0.014 0.000 0.847 79 G HN 0.681 nan 8.290 nan 0.000 0.588 80 A N 2.355 125.182 122.820 0.011 0.000 2.276 80 A HA 0.656 4.976 4.320 0.000 0.000 0.300 80 A C -1.434 176.154 177.584 0.007 0.000 1.235 80 A CA -1.098 50.946 52.037 0.012 0.000 0.867 80 A CB 0.218 19.223 19.000 0.009 0.000 1.137 80 A HN 0.588 nan 8.150 nan 0.000 0.527 92 I N 0.756 121.329 120.570 0.005 0.000 2.179 92 I HA -0.248 3.922 4.170 0.000 0.000 0.242 92 I C 2.366 178.485 176.117 0.004 0.000 1.088 92 I CA 1.746 63.049 61.300 0.005 0.000 1.357 92 I CB -0.286 37.716 38.000 0.004 0.000 1.051 92 I HN 0.284 nan 8.210 nan 0.000 0.409 93 K N 1.425 121.827 120.400 0.003 0.000 2.002 93 K HA -0.134 4.186 4.320 0.000 0.000 0.209 93 K C 1.881 178.482 176.600 0.003 0.000 1.048 93 K CA 1.809 58.098 56.287 0.002 0.000 0.930 93 K CB -0.694 31.807 32.500 0.002 0.000 0.714 93 K HN 0.121 nan 8.250 nan 0.000 0.438 94 V N 1.962 121.877 119.914 0.003 0.000 2.287 94 V HA -0.273 3.848 4.120 0.000 0.000 0.248 94 V C 2.019 178.116 176.094 0.004 0.000 1.053 94 V CA 2.237 64.539 62.300 0.004 0.000 1.027 94 V CB -0.703 31.123 31.823 0.004 0.000 0.646 94 V HN 0.402 nan 8.190 nan 0.000 0.447 95 N N 0.232 118.935 118.700 0.005 0.000 2.331 95 N HA -0.024 4.716 4.740 0.000 0.000 0.180 95 N C 1.870 177.382 175.510 0.004 0.000 1.019 95 N CA 1.364 54.417 53.050 0.005 0.000 0.881 95 N CB -0.197 38.294 38.487 0.006 0.000 0.972 95 N HN 0.513 nan 8.380 nan 0.000 0.435 96 A N 1.524 124.346 122.820 0.004 0.000 1.898 96 A HA -0.129 4.191 4.320 0.000 0.000 0.216 96 A C 1.798 179.381 177.584 -0.001 0.000 1.181 96 A CA 1.350 53.389 52.037 0.003 0.000 0.620 96 A CB -0.214 18.789 19.000 0.005 0.000 0.819 96 A HN 0.103 nan 8.150 nan 0.000 0.442 97 D N 0.035 120.435 120.400 -0.001 0.000 2.117 97 D HA -0.079 4.562 4.640 0.000 0.000 0.198 97 D C 1.930 178.227 176.300 -0.003 0.000 0.982 97 D CA 1.055 55.053 54.000 -0.003 0.000 0.828 97 D CB -0.304 40.495 40.800 -0.001 0.000 0.967 97 D HN 0.504 nan 8.370 nan 0.000 0.464 98 I N 1.089 121.660 120.570 0.002 0.000 2.179 98 I HA -0.236 3.934 4.170 0.000 0.000 0.242 98 I C 2.345 178.465 176.117 0.006 0.000 1.088 98 I CA 1.076 62.382 61.300 0.009 0.000 1.357 98 I CB -0.355 37.653 38.000 0.013 0.000 1.051 98 I HN -0.024 nan 8.210 nan 0.000 0.409 99 T N 0.290 114.843 114.554 -0.002 0.000 2.708 99 T HA -0.230 4.120 4.350 0.000 0.000 0.266 99 T C 2.002 176.684 174.700 -0.030 0.000 1.037 99 T CA 1.426 63.518 62.100 -0.013 0.000 1.146 99 T CB -0.332 68.525 68.868 -0.017 0.000 0.865 99 T HN 0.311 nan 8.240 nan 0.000 0.435 100 R N 1.043 121.525 120.500 -0.030 0.000 2.091 100 R HA -0.084 4.257 4.340 0.000 0.000 0.238 100 R C 2.571 178.833 176.300 -0.063 0.000 1.136 100 R CA 1.542 57.616 56.100 -0.044 0.000 0.959 100 R CB -0.491 29.791 30.300 -0.030 0.000 0.856 100 R HN 0.374 nan 8.270 nan 0.000 0.437 101 A N 0.462 123.251 122.820 -0.051 0.000 1.902 101 A HA -0.182 4.138 4.320 0.000 0.000 0.217 101 A C 2.514 180.025 177.584 -0.123 0.000 1.181 101 A CA 1.609 53.600 52.037 -0.076 0.000 0.623 101 A CB -0.926 18.054 19.000 -0.033 0.000 0.818 101 A HN 0.605 nan 8.150 nan 0.000 0.443 102 C N -0.446 118.829 119.300 -0.041 0.000 2.436 102 C HA -0.067 4.393 4.460 0.000 0.000 0.277 102 C C 2.561 177.510 174.990 -0.069 0.000 1.241 102 C CA 0.822 59.851 59.018 0.019 0.000 1.721 102 C CB -1.081 26.714 27.740 0.092 0.000 2.043 102 C HN 0.581 nan 8.230 nan 0.000 0.472 103 I N 2.396 122.913 120.570 -0.087 0.000 2.252 103 I HA -0.125 4.045 4.170 0.000 0.000 0.245 103 I C 2.700 178.719 176.117 -0.163 0.000 1.102 103 I CA 2.181 63.401 61.300 -0.134 0.000 1.385 103 I CB -1.685 36.224 38.000 -0.152 0.000 1.064 103 I HN 0.449 nan 8.210 nan 0.000 0.414 104 S N 0.626 116.233 115.700 -0.156 0.000 2.419 104 S HA -0.220 4.250 4.470 0.000 0.000 0.235 104 S C 1.776 176.263 174.600 -0.190 0.000 1.019 104 S CA 1.044 59.155 58.200 -0.148 0.000 0.982 104 S CB -0.453 62.674 63.200 -0.123 0.000 0.789 104 S HN 0.585 nan 8.310 nan 0.000 0.490 105 Q N 0.515 120.122 119.800 -0.322 0.000 2.259 105 Q HA 0.345 4.685 4.340 0.000 0.000 0.201 105 Q C 2.533 178.363 176.000 -0.283 0.000 0.938 105 Q CA 0.847 56.373 55.803 -0.461 0.000 0.872 105 Q CB -0.246 27.832 28.738 -1.101 0.000 0.971 105 Q HN 0.700 nan 8.270 nan 0.000 0.494 106 A N 1.268 123.988 122.820 -0.166 0.000 1.878 106 A HA 0.088 4.408 4.320 0.000 0.000 0.213 106 A C 2.305 179.913 177.584 0.039 0.000 1.192 106 A CA 1.159 53.239 52.037 0.073 0.000 0.619 106 A CB -0.716 18.386 19.000 0.171 0.000 0.837 106 A HN 0.320 nan 8.150 nan 0.000 0.446 107 A N 0.660 123.448 122.820 -0.053 0.000 1.873 107 A HA -0.118 4.202 4.320 0.000 0.000 0.218 107 A C 0.211 177.903 177.584 0.181 0.000 1.193 107 A CA 2.172 54.179 52.037 -0.051 0.000 0.629 107 A CB -1.872 16.928 19.000 -0.334 0.000 0.826 107 A HN 0.439 nan 8.150 nan 0.000 0.447 108 P HA -0.107 nan 4.420 nan 0.000 0.218 108 P C 1.193 178.553 177.300 0.100 0.000 1.148 108 P CA 0.864 64.028 63.100 0.106 0.000 0.822 108 P CB -0.112 31.612 31.700 0.041 0.000 0.784 109 L N -2.209 119.070 121.223 0.094 0.000 2.395 109 L HA 0.039 4.379 4.340 0.000 0.000 0.218 109 L C 0.473 177.403 176.870 0.099 0.000 1.130 109 L CA 0.910 55.803 54.840 0.087 0.000 0.826 109 L CB -0.216 41.897 42.059 0.091 0.000 0.941 109 L HN -0.159 nan 8.230 nan 0.000 0.451 110 S N -0.287 115.501 115.700 0.147 0.000 2.235 110 S HA 0.219 4.690 4.470 0.000 0.000 0.152 110 S C -1.705 173.020 174.600 0.210 0.000 1.649 110 S CA -0.706 57.583 58.200 0.148 0.000 1.277 110 S CB 0.835 64.126 63.200 0.151 0.000 1.299 110 S HN 0.041 nan 8.310 nan 0.000 0.388 111 P HA -0.089 nan 4.420 nan 0.000 0.221 111 P C 0.370 177.428 177.300 -0.404 0.000 1.145 111 P CA 1.112 64.129 63.100 -0.138 0.000 0.795 111 P CB 0.134 31.777 31.700 -0.095 0.000 0.775 112 N N -0.579 118.019 118.700 -0.171 0.000 2.230 112 N HA 0.164 4.904 4.740 0.000 0.000 0.202 112 N C 0.737 176.211 175.510 -0.061 0.000 1.119 112 N CA -0.034 52.920 53.050 -0.160 0.000 0.851 112 N CB 0.391 38.828 38.487 -0.082 0.000 0.990 112 N HN 0.130 nan 8.380 nan 0.000 0.497 113 A N 0.565 123.420 122.820 0.057 0.000 2.332 113 A HA 0.454 4.774 4.320 0.000 0.000 0.258 113 A C 0.246 177.971 177.584 0.236 0.000 1.087 113 A CA -0.227 51.908 52.037 0.164 0.000 0.802 113 A CB 0.740 19.869 19.000 0.216 0.000 1.042 113 A HN -0.021 nan 8.150 nan 0.000 0.489 114 V N 2.428 122.438 119.914 0.161 0.000 2.394 114 V HA 0.279 4.399 4.120 0.000 0.000 0.282 114 V C -0.080 176.090 176.094 0.127 0.000 1.031 114 V CA -0.078 62.313 62.300 0.152 0.000 0.881 114 V CB 1.082 32.959 31.823 0.090 0.000 0.982 114 V HN 0.661 nan 8.190 nan 0.000 0.451 115 I N 6.075 126.713 120.570 0.112 0.000 2.331 115 I HA 0.422 4.592 4.170 0.000 0.000 0.292 115 I C -0.330 175.798 176.117 0.017 0.000 0.998 115 I CA -0.150 61.166 61.300 0.027 0.000 1.267 115 I CB 1.268 39.224 38.000 -0.074 0.000 1.386 115 I HN 0.423 nan 8.210 nan 0.000 0.476 116 I N 7.021 127.598 120.570 0.011 0.000 2.390 116 I HA 0.281 4.451 4.170 0.000 0.000 0.283 116 I C -0.267 175.847 176.117 -0.004 0.000 1.016 116 I CA -0.549 60.757 61.300 0.010 0.000 1.151 116 I CB 1.037 39.050 38.000 0.021 0.000 1.293 116 I HN 0.393 nan 8.210 nan 0.000 0.458 117 M N 5.520 125.106 119.600 -0.022 0.000 2.235 117 M HA 0.257 4.737 4.480 0.000 0.000 0.351 117 M C 0.711 177.012 176.300 0.001 0.000 1.178 117 M CA -0.059 55.225 55.300 -0.026 0.000 1.143 117 M CB 1.675 34.236 32.600 -0.066 0.000 1.530 117 M HN 0.386 nan 8.290 nan 0.000 0.461 118 V N 1.020 120.943 119.914 0.015 0.000 3.431 118 V HA 0.081 4.201 4.120 0.000 0.000 0.255 118 V C 0.657 176.779 176.094 0.045 0.000 1.403 118 V CA -0.100 62.223 62.300 0.039 0.000 1.101 118 V CB -0.098 31.751 31.823 0.043 0.000 0.891 118 V HN 0.813 nan 8.190 nan 0.000 0.446 119 N N 2.562 121.278 118.700 0.027 0.000 2.294 119 N HA -0.006 4.734 4.740 0.000 0.000 0.248 119 N C -0.527 175.003 175.510 0.033 0.000 1.242 119 N CA 0.264 53.328 53.050 0.023 0.000 0.848 119 N CB 0.234 38.728 38.487 0.011 0.000 1.084 119 N HN 0.308 nan 8.380 nan 0.000 0.457 120 N N 1.798 120.513 118.700 0.024 0.000 2.456 120 N HA 0.323 5.063 4.740 0.000 0.000 0.296 120 N C -2.502 173.019 175.510 0.019 0.000 1.102 120 N CA -1.609 51.457 53.050 0.027 0.000 0.924 120 N CB 0.993 39.462 38.487 -0.030 0.000 1.186 120 N HN 0.344 nan 8.380 nan 0.000 0.492 121 P HA -0.019 nan 4.420 nan 0.000 0.270 121 P C 1.185 178.531 177.300 0.077 0.000 1.242 121 P CA -0.300 62.837 63.100 0.062 0.000 0.768 121 P CB 0.835 32.565 31.700 0.050 0.000 0.820 122 L N 3.860 125.160 121.223 0.128 0.000 1.951 122 L HA -0.221 4.119 4.340 0.000 0.000 0.222 122 L C 1.474 178.373 176.870 0.049 0.000 1.078 122 L CA 2.417 57.315 54.840 0.096 0.000 0.778 122 L CB -1.102 41.043 42.059 0.142 0.000 0.893 122 L HN 0.301 nan 8.230 nan 0.000 0.436 123 D N -0.153 120.285 120.400 0.062 0.000 2.116 123 D HA -0.182 4.458 4.640 0.000 0.000 0.193 123 D C 2.115 178.493 176.300 0.129 0.000 0.998 123 D CA 1.680 55.747 54.000 0.112 0.000 0.836 123 D CB -0.039 40.846 40.800 0.142 0.000 0.951 123 D HN 0.510 nan 8.370 nan 0.000 0.449 124 A N 0.832 123.709 122.820 0.095 0.000 1.898 124 A HA -0.142 4.178 4.320 0.000 0.000 0.216 124 A C 2.166 179.788 177.584 0.063 0.000 1.181 124 A CA 1.306 53.389 52.037 0.077 0.000 0.620 124 A CB -0.352 18.670 19.000 0.035 0.000 0.819 124 A HN 0.086 nan 8.150 nan 0.000 0.442 125 M N -0.175 119.439 119.600 0.024 0.000 2.229 125 M HA -0.078 4.402 4.480 0.000 0.000 0.264 125 M C 2.059 178.314 176.300 -0.074 0.000 1.063 125 M CA 1.767 57.062 55.300 -0.008 0.000 1.114 125 M CB -1.877 30.719 32.600 -0.007 0.000 1.387 125 M HN 0.431 nan 8.290 nan 0.000 0.420 126 T N -0.478 113.987 114.554 -0.148 0.000 2.777 126 T HA -0.160 4.190 4.350 0.000 0.000 0.266 126 T C 1.696 176.037 174.700 -0.598 0.000 1.040 126 T CA 1.058 62.922 62.100 -0.393 0.000 1.141 126 T CB -0.452 68.109 68.868 -0.513 0.000 0.868 126 T HN 0.304 nan 8.240 nan 0.000 0.444 127 Y N 1.746 121.746 120.300 -0.501 0.000 2.181 127 Y HA -0.099 4.451 4.550 0.000 0.000 0.288 127 Y C 2.125 177.970 175.900 -0.092 0.000 1.146 127 Y CA 0.841 58.844 58.100 -0.161 0.000 1.164 127 Y CB -0.548 38.012 38.460 0.166 0.000 0.982 127 Y HN 0.100 nan 8.280 nan 0.000 0.515 128 L N 0.559 121.883 121.223 0.168 0.000 2.046 128 L HA -0.082 4.258 4.340 0.000 0.000 0.208 128 L C 2.402 179.248 176.870 -0.041 0.000 1.077 128 L CA 2.174 57.071 54.840 0.094 0.000 0.747 128 L CB -1.366 40.726 42.059 0.054 0.000 0.896 128 L HN 0.232 nan 8.230 nan 0.000 0.432 129 A N -0.480 122.271 122.820 -0.115 0.000 1.933 129 A HA -0.096 4.224 4.320 0.000 0.000 0.218 129 A C 2.454 179.917 177.584 -0.202 0.000 1.175 129 A CA 1.772 53.709 52.037 -0.166 0.000 0.628 129 A CB -1.124 17.764 19.000 -0.187 0.000 0.814 129 A HN 0.592 nan 8.150 nan 0.000 0.444 130 A N -0.191 122.499 122.820 -0.216 0.000 1.902 130 A HA -0.166 4.154 4.320 0.000 0.000 0.217 130 A C 1.935 179.419 177.584 -0.166 0.000 1.181 130 A CA 1.626 53.552 52.037 -0.184 0.000 0.623 130 A CB -0.499 18.401 19.000 -0.167 0.000 0.818 130 A HN 0.640 nan 8.150 nan 0.000 0.443 131 E N -0.353 119.755 120.200 -0.152 0.000 2.031 131 E HA -0.134 4.217 4.350 0.000 0.000 0.193 131 E C 2.023 178.584 176.600 -0.066 0.000 0.994 131 E CA 1.469 57.815 56.400 -0.089 0.000 0.800 131 E CB -0.317 29.382 29.700 -0.002 0.000 0.752 131 E HN 0.388 nan 8.360 nan 0.000 0.447 132 V N 1.588 121.457 119.914 -0.075 0.000 2.407 132 V HA -0.248 3.872 4.120 0.000 0.000 0.248 132 V C 2.520 178.550 176.094 -0.107 0.000 1.055 132 V CA 2.014 64.266 62.300 -0.080 0.000 1.049 132 V CB -0.608 31.162 31.823 -0.089 0.000 0.662 132 V HN 0.342 nan 8.190 nan 0.000 0.455 133 S N 0.092 115.683 115.700 -0.183 0.000 2.414 133 S HA 0.126 4.596 4.470 0.000 0.000 0.227 133 S C 1.889 176.497 174.600 0.012 0.000 1.022 133 S CA 0.924 58.956 58.200 -0.280 0.000 0.958 133 S CB -0.032 62.704 63.200 -0.773 0.000 0.797 133 S HN 1.190 nan 8.310 nan 0.000 0.493 134 G N 0.695 109.508 108.800 0.022 0.000 2.166 134 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 134 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 134 G C -0.053 174.980 174.900 0.222 0.000 0.986 134 G CA 0.360 45.514 45.100 0.090 0.000 0.683 134 G HN 0.445 nan 8.290 nan 0.000 0.527 135 F N 1.014 120.932 119.950 -0.053 0.000 2.490 135 F HA 0.431 4.958 4.527 0.000 0.000 0.336 135 F C -1.138 174.633 175.800 -0.048 0.000 1.178 135 F CA -2.443 55.533 58.000 -0.039 0.000 1.301 135 F CB -0.161 38.823 39.000 -0.027 0.000 1.175 135 F HN -0.124 nan 8.300 nan 0.000 0.593 136 P HA 0.009 nan 4.420 nan 0.000 0.266 136 P C 0.536 177.877 177.300 0.069 0.000 1.195 136 P CA -0.054 63.070 63.100 0.039 0.000 0.768 136 P CB 0.569 32.271 31.700 0.004 0.000 0.838 137 K N 2.438 122.846 120.400 0.012 0.000 2.113 137 K HA -0.188 4.132 4.320 0.000 0.000 0.208 137 K C 1.395 178.064 176.600 0.115 0.000 1.047 137 K CA 1.743 58.046 56.287 0.026 0.000 0.928 137 K CB -0.312 32.141 32.500 -0.079 0.000 0.716 137 K HN 0.481 nan 8.250 nan 0.000 0.446 138 E N 0.218 120.472 120.200 0.089 0.000 2.265 138 E HA -0.103 4.247 4.350 0.000 0.000 0.196 138 E C 1.382 178.046 176.600 0.107 0.000 0.996 138 E CA 0.803 57.258 56.400 0.091 0.000 0.832 138 E CB -0.048 29.687 29.700 0.059 0.000 0.756 138 E HN 0.195 nan 8.360 nan 0.000 0.491 139 R N 0.100 120.675 120.500 0.124 0.000 2.388 139 R HA 0.188 4.528 4.340 0.000 0.000 0.247 139 R C -0.603 175.807 176.300 0.183 0.000 0.931 139 R CA 0.034 56.224 56.100 0.150 0.000 1.082 139 R CB 0.824 31.218 30.300 0.156 0.000 1.135 139 R HN -0.063 nan 8.270 nan 0.000 0.525 140 V N 3.263 123.279 119.914 0.170 0.000 2.419 140 V HA 0.396 4.516 4.120 0.000 0.000 0.287 140 V C -0.120 176.075 176.094 0.169 0.000 1.017 140 V CA -0.806 61.562 62.300 0.113 0.000 0.844 140 V CB 1.392 33.248 31.823 0.055 0.000 1.011 140 V HN 0.144 nan 8.190 nan 0.000 0.429 141 I N 1.356 121.986 120.570 0.100 0.000 3.145 141 I HA 1.078 5.248 4.170 0.000 0.000 0.313 141 I C 0.070 176.208 176.117 0.035 0.000 1.122 141 I CA -0.906 60.475 61.300 0.135 0.000 0.987 141 I CB 2.694 40.769 38.000 0.124 0.000 1.236 141 I HN 0.571 nan 8.210 nan 0.000 0.453 142 G N 1.568 110.398 108.800 0.050 0.000 2.524 142 G HA2 0.445 4.406 3.960 0.000 0.000 0.310 142 G HA3 0.445 4.406 3.960 0.000 0.000 0.310 142 G C -1.665 173.240 174.900 0.009 0.000 1.279 142 G CA -0.413 44.691 45.100 0.007 0.000 0.974 142 G HN 0.611 nan 8.290 nan 0.000 0.484 143 Q N 0.434 120.236 119.800 0.005 0.000 2.278 143 Q HA 0.653 4.994 4.340 0.000 0.000 0.257 143 Q C 0.075 176.067 176.000 -0.012 0.000 0.928 143 Q CA 0.064 55.865 55.803 -0.004 0.000 0.932 143 Q CB 1.463 30.207 28.738 0.009 0.000 1.221 143 Q HN 0.700 nan 8.270 nan 0.000 0.434 144 A N 3.211 125.993 122.820 -0.064 0.000 1.461 144 A HA 0.204 4.524 4.320 0.000 0.000 0.209 144 A C 1.286 178.779 177.584 -0.152 0.000 1.769 144 A CA 0.684 52.634 52.037 -0.145 0.000 1.456 144 A CB -0.698 18.102 19.000 -0.334 0.000 1.363 144 A HN 0.681 nan 8.150 nan 0.000 0.395 145 G N 0.281 108.987 108.800 -0.158 0.000 2.422 145 G HA2 0.010 3.970 3.960 0.000 0.000 0.218 145 G HA3 0.010 3.970 3.960 0.000 0.000 0.218 145 G C 1.404 176.245 174.900 -0.099 0.000 1.146 145 G CA 1.700 46.714 45.100 -0.144 0.000 0.769 145 G HN 0.457 nan 8.290 nan 0.000 0.547 146 V N 0.711 120.578 119.914 -0.078 0.000 2.343 146 V HA -0.144 3.976 4.120 0.000 0.000 0.247 146 V C 2.660 178.712 176.094 -0.069 0.000 1.051 146 V CA 1.683 63.941 62.300 -0.070 0.000 1.036 146 V CB -0.390 31.394 31.823 -0.066 0.000 0.654 146 V HN 0.391 nan 8.190 nan 0.000 0.451 147 L N 0.397 121.587 121.223 -0.054 0.000 2.027 147 L HA -0.133 4.208 4.340 0.000 0.000 0.206 147 L C 2.104 178.950 176.870 -0.040 0.000 1.074 147 L CA 2.094 56.911 54.840 -0.039 0.000 0.745 147 L CB -0.968 41.096 42.059 0.009 0.000 0.898 147 L HN 0.285 nan 8.230 nan 0.000 0.433 148 D N 0.116 120.495 120.400 -0.034 0.000 2.144 148 D HA -0.133 4.507 4.640 0.000 0.000 0.199 148 D C 2.164 178.447 176.300 -0.029 0.000 0.984 148 D CA 1.521 55.507 54.000 -0.024 0.000 0.834 148 D CB -0.176 40.598 40.800 -0.043 0.000 0.955 148 D HN 0.526 nan 8.370 nan 0.000 0.465 149 A N 0.990 123.781 122.820 -0.048 0.000 1.969 149 A HA 0.038 4.358 4.320 0.000 0.000 0.218 149 A C 2.294 179.875 177.584 -0.005 0.000 1.169 149 A CA 1.775 53.802 52.037 -0.017 0.000 0.635 149 A CB -0.452 18.523 19.000 -0.043 0.000 0.810 149 A HN 0.226 nan 8.150 nan 0.000 0.445 150 A N -0.095 122.684 122.820 -0.069 0.000 1.930 150 A HA -0.120 4.200 4.320 0.000 0.000 0.217 150 A C 2.254 179.709 177.584 -0.216 0.000 1.175 150 A CA 1.320 53.285 52.037 -0.120 0.000 0.627 150 A CB -0.412 18.512 19.000 -0.126 0.000 0.815 150 A HN 0.526 nan 8.150 nan 0.000 0.443 151 R N -2.064 118.287 120.500 -0.248 0.000 2.066 151 R HA -0.144 4.196 4.340 0.000 0.000 0.232 151 R C 2.180 177.967 176.300 -0.855 0.000 1.131 151 R CA 1.680 57.438 56.100 -0.569 0.000 0.955 151 R CB -0.638 29.455 30.300 -0.344 0.000 0.851 151 R HN 0.686 nan 8.270 nan 0.000 0.432 152 Y N 1.944 121.991 120.300 -0.422 0.000 2.097 152 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 152 Y C 2.256 178.041 175.900 -0.191 0.000 1.152 152 Y CA 1.684 59.670 58.100 -0.190 0.000 1.136 152 Y CB -0.129 38.301 38.460 -0.051 0.000 0.975 152 Y HN -0.118 nan 8.280 nan 0.000 0.498 153 R N -0.826 119.592 120.500 -0.136 0.000 2.120 153 R HA -0.131 4.209 4.340 0.000 0.000 0.234 153 R C 2.187 178.336 176.300 -0.251 0.000 1.123 153 R CA 1.830 57.819 56.100 -0.185 0.000 0.975 153 R CB -0.620 29.634 30.300 -0.077 0.000 0.866 153 R HN 0.315 nan 8.270 nan 0.000 0.446 154 T N 0.802 115.158 114.554 -0.329 0.000 2.737 154 T HA -0.094 4.256 4.350 0.000 0.000 0.265 154 T C 1.333 175.938 174.700 -0.159 0.000 1.038 154 T CA 1.273 63.206 62.100 -0.279 0.000 1.144 154 T CB -0.206 68.443 68.868 -0.365 0.000 0.866 154 T HN 0.055 nan 8.240 nan 0.000 0.434 155 F N 1.225 121.095 119.950 -0.134 0.000 2.134 155 F HA 0.015 4.542 4.527 0.000 0.000 0.299 155 F C 2.296 177.978 175.800 -0.197 0.000 1.097 155 F CA -0.262 57.651 58.000 -0.144 0.000 1.264 155 F CB -1.115 37.805 39.000 -0.132 0.000 1.001 155 F HN 0.106 nan 8.300 nan 0.000 0.479 156 I N 0.350 120.827 120.570 -0.155 0.000 2.179 156 I HA -0.269 3.901 4.170 0.000 0.000 0.242 156 I C 2.646 178.670 176.117 -0.155 0.000 1.088 156 I CA 1.523 62.687 61.300 -0.226 0.000 1.357 156 I CB -1.767 36.000 38.000 -0.388 0.000 1.051 156 I HN 0.088 nan 8.210 nan 0.000 0.409 157 A N 0.693 123.425 122.820 -0.148 0.000 1.883 157 A HA -0.226 4.094 4.320 0.000 0.000 0.217 157 A C 2.397 179.941 177.584 -0.066 0.000 1.186 157 A CA 1.802 53.767 52.037 -0.119 0.000 0.624 157 A CB -0.578 18.357 19.000 -0.109 0.000 0.822 157 A HN 0.363 nan 8.150 nan 0.000 0.444 158 M N -1.358 118.226 119.600 -0.027 0.000 2.086 158 M HA -0.171 4.309 4.480 0.000 0.000 0.261 158 M C 2.218 178.517 176.300 -0.002 0.000 1.067 158 M CA 2.030 57.331 55.300 0.003 0.000 1.116 158 M CB -0.350 32.280 32.600 0.051 0.000 1.348 158 M HN 0.483 nan 8.290 nan 0.000 0.407 159 E N 0.715 120.912 120.200 -0.005 0.000 2.072 159 E HA -0.090 4.260 4.350 0.000 0.000 0.191 159 E C 1.816 178.418 176.600 0.003 0.000 0.985 159 E CA 1.799 58.197 56.400 -0.004 0.000 0.801 159 E CB -0.149 29.546 29.700 -0.008 0.000 0.750 159 E HN 0.407 nan 8.360 nan 0.000 0.452 160 A N -0.492 122.316 122.820 -0.019 0.000 2.119 160 A HA 0.285 4.605 4.320 0.000 0.000 0.216 160 A C 1.690 179.285 177.584 0.018 0.000 1.152 160 A CA 0.977 53.019 52.037 0.009 0.000 0.708 160 A CB -0.681 18.253 19.000 -0.110 0.000 0.805 160 A HN 0.519 nan 8.150 nan 0.000 0.460 161 G N -0.812 107.982 108.800 -0.009 0.000 2.225 161 G HA2 -0.021 3.939 3.960 0.000 0.000 0.264 161 G HA3 -0.021 3.939 3.960 0.000 0.000 0.264 161 G C 0.169 175.062 174.900 -0.011 0.000 1.060 161 G CA 0.710 45.809 45.100 -0.001 0.000 0.833 161 G HN 1.811 nan 8.290 nan 0.000 0.498 162 V N -3.381 116.503 119.914 -0.050 0.000 3.126 162 V HA 0.926 5.046 4.120 0.000 0.000 0.314 162 V C 0.764 176.817 176.094 -0.068 0.000 1.138 162 V CA -0.292 61.970 62.300 -0.063 0.000 1.034 162 V CB 1.548 33.295 31.823 -0.126 0.000 1.075 162 V HN 1.260 nan 8.190 nan 0.000 0.442 163 S N 0.278 115.943 115.700 -0.058 0.000 2.560 163 S HA 0.159 4.629 4.470 0.000 0.000 0.284 163 S C 1.142 175.698 174.600 -0.073 0.000 1.327 163 S CA 0.009 58.176 58.200 -0.054 0.000 1.055 163 S CB 1.047 64.224 63.200 -0.039 0.000 0.868 163 S HN 1.945 nan 8.310 nan 0.000 0.506 164 V N 3.460 123.333 119.914 -0.069 0.000 2.913 164 V HA -0.017 4.103 4.120 0.000 0.000 0.260 164 V C 1.902 177.952 176.094 -0.074 0.000 1.098 164 V CA 1.351 63.602 62.300 -0.082 0.000 1.121 164 V CB -0.885 30.889 31.823 -0.081 0.000 0.714 164 V HN 0.868 nan 8.190 nan 0.000 0.487 165 K N 0.505 120.869 120.400 -0.059 0.000 2.362 165 K HA -0.053 4.267 4.320 0.000 0.000 0.200 165 K C 1.079 177.650 176.600 -0.048 0.000 1.046 165 K CA 1.299 57.557 56.287 -0.049 0.000 0.952 165 K CB -0.125 32.353 32.500 -0.036 0.000 0.753 165 K HN 0.518 nan 8.250 nan 0.000 0.466 166 D N 0.344 120.708 120.400 -0.061 0.000 2.369 166 D HA 0.035 4.675 4.640 0.000 0.000 0.211 166 D C -0.269 175.980 176.300 -0.085 0.000 1.077 166 D CA 0.236 54.197 54.000 -0.064 0.000 0.842 166 D CB 0.688 41.448 40.800 -0.068 0.000 0.947 166 D HN -0.139 nan 8.370 nan 0.000 0.509 167 V N 1.360 121.220 119.914 -0.090 0.000 2.398 167 V HA 0.335 4.455 4.120 0.000 0.000 0.286 167 V C -0.015 176.054 176.094 -0.042 0.000 1.026 167 V CA -0.593 61.651 62.300 -0.092 0.000 0.868 167 V CB 2.019 33.766 31.823 -0.127 0.000 0.982 167 V HN -0.121 nan 8.190 nan 0.000 0.443 168 Q N 2.424 122.221 119.800 -0.006 0.000 2.397 168 Q HA 0.882 5.222 4.340 0.000 0.000 0.275 168 Q C -0.852 175.197 176.000 0.082 0.000 1.090 168 Q CA -0.723 55.096 55.803 0.026 0.000 0.809 168 Q CB 2.944 31.694 28.738 0.019 0.000 1.362 168 Q HN 0.937 nan 8.270 nan 0.000 0.431 169 A N 1.585 124.457 122.820 0.087 0.000 2.604 169 A HA 0.758 5.078 4.320 0.000 0.000 0.295 169 A C -1.852 175.747 177.584 0.025 0.000 1.067 169 A CA -0.553 51.548 52.037 0.107 0.000 0.683 169 A CB 1.849 20.988 19.000 0.231 0.000 1.281 169 A HN 0.600 nan 8.150 nan 0.000 0.407 170 M N 1.466 121.068 119.600 0.003 0.000 2.465 170 M HA 0.841 5.321 4.480 0.000 0.000 0.316 170 M C -1.561 174.661 176.300 -0.130 0.000 1.121 170 M CA -1.099 54.165 55.300 -0.059 0.000 0.934 170 M CB 1.262 33.829 32.600 -0.055 0.000 1.692 170 M HN 1.005 nan 8.290 nan 0.000 0.444 171 L N 1.773 122.896 121.223 -0.166 0.000 2.502 171 L HA 0.879 5.219 4.340 0.000 0.000 0.253 171 L C -1.218 175.522 176.870 -0.218 0.000 1.070 171 L CA -0.795 53.926 54.840 -0.199 0.000 0.871 171 L CB 1.570 43.497 42.059 -0.221 0.000 1.487 171 L HN 0.812 nan 8.230 nan 0.000 0.408 172 M N -1.008 118.446 119.600 -0.243 0.000 3.053 172 M HA 0.827 5.307 4.480 0.000 0.000 0.281 172 M C 0.585 176.624 176.300 -0.435 0.000 1.304 172 M CA -0.149 54.957 55.300 -0.323 0.000 0.767 172 M CB 1.895 34.312 32.600 -0.305 0.000 1.730 172 M HN 1.184 nan 8.290 nan 0.000 0.437 173 G N -0.040 108.252 108.800 -0.846 0.000 2.509 173 G HA2 0.027 3.987 3.960 0.000 0.000 0.256 173 G HA3 0.027 3.987 3.960 0.000 0.000 0.256 173 G C -0.208 174.217 174.900 -0.791 0.000 1.152 173 G CA -0.226 44.179 45.100 -1.158 0.000 0.951 173 G HN 1.277 nan 8.290 nan 0.000 0.559 174 G N -2.223 106.312 108.800 -0.442 0.000 3.247 174 G HA2 0.649 4.609 3.960 0.000 0.000 0.226 174 G HA3 0.649 4.609 3.960 0.000 0.000 0.226 174 G C -0.588 174.146 174.900 -0.276 0.000 1.220 174 G CA -0.023 44.875 45.100 -0.337 0.000 0.875 174 G HN 0.855 nan 8.290 nan 0.000 0.606 175 H N -0.273 118.759 119.070 -0.064 0.000 2.546 175 H HA 0.416 4.973 4.556 0.000 0.000 0.365 175 H C 1.524 176.839 175.328 -0.021 0.000 1.220 175 H CA 0.630 56.656 56.048 -0.036 0.000 1.386 175 H CB 0.896 30.647 29.762 -0.018 0.000 1.510 175 H HN 0.992 nan 8.280 nan 0.000 0.591 176 G N 2.009 110.892 108.800 0.138 0.000 2.699 176 G HA2 -0.433 3.527 3.960 0.000 0.000 0.347 176 G HA3 -0.433 3.527 3.960 0.000 0.000 0.347 176 G C 0.935 175.864 174.900 0.048 0.000 1.225 176 G CA 1.069 46.215 45.100 0.078 0.000 0.973 176 G HN 0.669 nan 8.290 nan 0.000 0.551 177 D N 1.465 121.891 120.400 0.043 0.000 2.310 177 D HA 0.037 4.677 4.640 0.000 0.000 0.212 177 D C 2.354 178.672 176.300 0.030 0.000 0.965 177 D CA 1.289 55.309 54.000 0.033 0.000 0.879 177 D CB -0.147 40.673 40.800 0.032 0.000 0.921 177 D HN 0.752 nan 8.370 nan 0.000 0.510 178 E N -0.287 119.930 120.200 0.028 0.000 2.478 178 E HA 0.051 4.401 4.350 0.000 0.000 0.194 178 E C 0.938 177.509 176.600 -0.048 0.000 1.045 178 E CA -0.268 56.140 56.400 0.013 0.000 0.868 178 E CB 0.379 30.088 29.700 0.015 0.000 0.885 178 E HN 0.242 nan 8.360 nan 0.000 0.505 179 M N 1.759 121.329 119.600 -0.049 0.000 2.245 179 M HA 0.060 4.541 4.480 0.000 0.000 0.344 179 M C -0.728 175.526 176.300 -0.077 0.000 1.170 179 M CA 0.271 55.514 55.300 -0.096 0.000 1.135 179 M CB 0.766 33.330 32.600 -0.059 0.000 1.574 179 M HN -0.223 nan 8.290 nan 0.000 0.452 180 V N 7.893 127.736 119.914 -0.118 0.000 2.250 180 V HA 0.348 4.468 4.120 0.000 0.000 0.268 180 V C -2.059 173.972 176.094 -0.105 0.000 1.043 180 V CA -1.393 60.857 62.300 -0.083 0.000 0.814 180 V CB 0.499 32.276 31.823 -0.077 0.000 1.072 180 V HN 0.739 nan 8.190 nan 0.000 0.451 181 P HA 0.243 nan 4.420 nan 0.000 0.271 181 P C -0.639 176.609 177.300 -0.087 0.000 1.218 181 P CA -0.047 62.978 63.100 -0.126 0.000 0.780 181 P CB 1.497 33.148 31.700 -0.081 0.000 0.901 182 L N 3.566 124.717 121.223 -0.120 0.000 2.511 182 L HA 0.239 4.579 4.340 0.000 0.000 0.252 182 L C -1.803 175.088 176.870 0.037 0.000 1.542 182 L CA -1.560 53.304 54.840 0.040 0.000 0.822 182 L CB 1.620 43.755 42.059 0.126 0.000 1.050 182 L HN 0.121 nan 8.230 nan 0.000 0.516 183 P HA -0.177 nan 4.420 nan 0.000 0.217 183 P C 1.594 178.942 177.300 0.080 0.000 1.148 183 P CA 1.168 64.320 63.100 0.087 0.000 0.828 183 P CB 0.151 31.933 31.700 0.137 0.000 0.783 184 R N -1.015 119.495 120.500 0.017 0.000 2.127 184 R HA -0.084 4.256 4.340 0.000 0.000 0.238 184 R C 0.542 176.655 176.300 -0.313 0.000 1.134 184 R CA 1.089 57.090 56.100 -0.164 0.000 0.975 184 R CB -0.520 29.618 30.300 -0.270 0.000 0.865 184 R HN 0.143 nan 8.270 nan 0.000 0.447 185 F N 0.737 120.694 119.950 0.012 0.000 2.987 185 F HA 0.231 4.758 4.527 0.000 0.000 0.302 185 F C -0.283 175.529 175.800 0.019 0.000 1.221 185 F CA -0.429 57.577 58.000 0.010 0.000 1.307 185 F CB 0.693 39.686 39.000 -0.010 0.000 1.108 185 F HN -0.082 nan 8.300 nan 0.000 0.521 186 S N -0.803 114.986 115.700 0.148 0.000 2.548 186 S HA 0.882 5.352 4.470 0.000 0.000 0.276 186 S C -0.457 174.214 174.600 0.119 0.000 1.129 186 S CA -0.597 57.709 58.200 0.176 0.000 0.931 186 S CB 2.247 65.651 63.200 0.340 0.000 1.068 186 S HN 0.156 nan 8.310 nan 0.000 0.480 187 T N -0.710 113.894 114.554 0.084 0.000 2.843 187 T HA 0.723 5.073 4.350 0.000 0.000 0.302 187 T C -0.990 173.699 174.700 -0.020 0.000 1.232 187 T CA -0.910 61.220 62.100 0.050 0.000 1.009 187 T CB 1.029 69.932 68.868 0.058 0.000 1.254 187 T HN 0.698 nan 8.240 nan 0.000 0.504 188 I N 1.787 122.325 120.570 -0.055 0.000 2.420 188 I HA 0.373 4.543 4.170 0.000 0.000 0.282 188 I C 0.181 176.283 176.117 -0.026 0.000 1.019 188 I CA -0.749 60.450 61.300 -0.169 0.000 1.130 188 I CB 1.577 39.215 38.000 -0.602 0.000 1.262 188 I HN 0.951 nan 8.210 nan 0.000 0.454 189 S N 4.590 120.281 115.700 -0.015 0.000 3.614 189 S HA -0.220 4.250 4.470 0.000 0.000 0.360 189 S C 1.240 175.869 174.600 0.049 0.000 1.023 189 S CA 0.961 59.175 58.200 0.022 0.000 1.114 189 S CB -1.066 62.156 63.200 0.036 0.000 0.907 189 S HN 1.313 nan 8.310 nan 0.000 0.470 190 G N -0.711 108.117 108.800 0.046 0.000 2.199 190 G HA2 -0.298 3.662 3.960 0.000 0.000 0.254 190 G HA3 -0.298 3.662 3.960 0.000 0.000 0.254 190 G C 0.045 174.990 174.900 0.075 0.000 0.982 190 G CA 0.213 45.345 45.100 0.054 0.000 0.632 190 G HN 0.744 nan 8.290 nan 0.000 0.529 191 I N 2.214 122.858 120.570 0.122 0.000 2.353 191 I HA 0.354 4.524 4.170 0.000 0.000 0.293 191 I C -2.016 174.224 176.117 0.205 0.000 0.992 191 I CA -2.533 58.874 61.300 0.179 0.000 1.268 191 I CB 1.615 39.801 38.000 0.311 0.000 1.387 191 I HN -0.171 nan 8.210 nan 0.000 0.478 192 P HA -0.033 nan 4.420 nan 0.000 0.265 192 P C 0.961 178.401 177.300 0.234 0.000 1.187 192 P CA 0.002 63.178 63.100 0.127 0.000 0.766 192 P CB 0.637 32.372 31.700 0.060 0.000 0.820 193 V N 2.618 122.642 119.914 0.183 0.000 2.469 193 V HA -0.252 3.868 4.120 0.000 0.000 0.251 193 V C 2.156 178.400 176.094 0.249 0.000 1.064 193 V CA 2.621 65.045 62.300 0.207 0.000 1.066 193 V CB -1.409 30.485 31.823 0.118 0.000 0.667 193 V HN 0.695 nan 8.190 nan 0.000 0.461 194 S N 0.174 115.968 115.700 0.156 0.000 2.465 194 S HA -0.253 4.217 4.470 0.000 0.000 0.241 194 S C 1.756 176.406 174.600 0.083 0.000 1.000 194 S CA 1.608 59.871 58.200 0.104 0.000 0.964 194 S CB -0.368 62.865 63.200 0.057 0.000 0.763 194 S HN 0.650 nan 8.310 nan 0.000 0.512 195 E N 0.599 120.859 120.200 0.099 0.000 2.285 195 E HA 0.099 4.449 4.350 0.000 0.000 0.194 195 E C 0.952 177.428 176.600 -0.206 0.000 0.997 195 E CA 0.850 57.199 56.400 -0.086 0.000 0.845 195 E CB -0.227 29.361 29.700 -0.187 0.000 0.782 195 E HN 0.672 nan 8.360 nan 0.000 0.491 196 F N -0.593 119.356 119.950 -0.002 0.000 2.500 196 F HA 0.372 4.899 4.527 0.000 0.000 0.285 196 F C 0.662 176.459 175.800 -0.006 0.000 1.088 196 F CA 0.022 58.019 58.000 -0.005 0.000 1.432 196 F CB 0.458 39.453 39.000 -0.009 0.000 1.131 196 F HN -0.167 nan 8.300 nan 0.000 0.582 197 I N 0.162 120.854 120.570 0.203 0.000 2.436 197 I HA 0.506 4.677 4.170 0.000 0.000 0.289 197 I C 0.006 176.167 176.117 0.073 0.000 1.010 197 I CA -1.236 60.129 61.300 0.109 0.000 1.098 197 I CB 1.526 39.576 38.000 0.083 0.000 1.266 197 I HN -0.092 nan 8.210 nan 0.000 0.434 198 A N 7.539 130.387 122.820 0.048 0.000 2.406 198 A HA 0.342 4.662 4.320 0.000 0.000 0.243 198 A C -1.720 175.886 177.584 0.038 0.000 1.082 198 A CA -0.864 51.194 52.037 0.034 0.000 0.786 198 A CB -0.234 18.779 19.000 0.022 0.000 1.029 198 A HN 0.576 nan 8.150 nan 0.000 0.495 199 P HA -0.190 nan 4.420 nan 0.000 0.215 199 P C 0.440 177.761 177.300 0.034 0.000 1.163 199 P CA 1.825 64.946 63.100 0.035 0.000 0.894 199 P CB 0.086 31.802 31.700 0.026 0.000 0.791 200 D N -1.557 118.858 120.400 0.025 0.000 2.144 200 D HA -0.141 4.499 4.640 0.000 0.000 0.200 200 D C 2.060 178.372 176.300 0.020 0.000 0.978 200 D CA 1.017 55.029 54.000 0.020 0.000 0.833 200 D CB -0.541 40.267 40.800 0.012 0.000 0.961 200 D HN -0.013 nan 8.370 nan 0.000 0.470 201 R N 0.579 121.091 120.500 0.020 0.000 2.092 201 R HA -0.029 4.311 4.340 0.000 0.000 0.231 201 R C 1.982 178.298 176.300 0.027 0.000 1.119 201 R CA 0.627 56.736 56.100 0.015 0.000 0.970 201 R CB -0.917 29.392 30.300 0.014 0.000 0.864 201 R HN 0.149 nan 8.270 nan 0.000 0.440 202 L N 0.282 121.533 121.223 0.048 0.000 2.046 202 L HA 0.064 4.404 4.340 0.000 0.000 0.208 202 L C 2.068 178.997 176.870 0.098 0.000 1.077 202 L CA 2.146 57.035 54.840 0.081 0.000 0.747 202 L CB -1.014 41.104 42.059 0.099 0.000 0.896 202 L HN 0.267 nan 8.230 nan 0.000 0.432 203 A N -1.269 121.593 122.820 0.070 0.000 1.933 203 A HA -0.257 4.063 4.320 0.000 0.000 0.218 203 A C 2.166 179.782 177.584 0.053 0.000 1.175 203 A CA 1.783 53.858 52.037 0.064 0.000 0.628 203 A CB -0.521 18.505 19.000 0.043 0.000 0.814 203 A HN 0.649 nan 8.150 nan 0.000 0.444 204 Q N -0.639 119.178 119.800 0.029 0.000 2.084 204 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 204 Q C 2.029 178.025 176.000 -0.007 0.000 0.978 204 Q CA 1.465 57.267 55.803 -0.001 0.000 0.844 204 Q CB -0.303 28.419 28.738 -0.025 0.000 0.898 204 Q HN 0.742 nan 8.270 nan 0.000 0.426 205 I N -0.009 120.575 120.570 0.024 0.000 2.315 205 I HA -0.241 3.930 4.170 0.000 0.000 0.248 205 I C 2.188 178.429 176.117 0.206 0.000 1.117 205 I CA 0.713 62.050 61.300 0.061 0.000 1.404 205 I CB -0.160 37.884 38.000 0.074 0.000 1.071 205 I HN 0.035 nan 8.210 nan 0.000 0.419 206 V N 0.694 120.739 119.914 0.218 0.000 2.343 206 V HA -0.284 3.837 4.120 0.000 0.000 0.247 206 V C 2.523 178.705 176.094 0.146 0.000 1.051 206 V CA 2.105 64.539 62.300 0.225 0.000 1.036 206 V CB -0.546 31.368 31.823 0.151 0.000 0.654 206 V HN 0.410 nan 8.190 nan 0.000 0.451 207 E N 0.598 120.850 120.200 0.088 0.000 2.072 207 E HA -0.224 4.126 4.350 0.000 0.000 0.191 207 E C 2.350 178.981 176.600 0.051 0.000 0.985 207 E CA 1.485 57.917 56.400 0.054 0.000 0.801 207 E CB -0.367 29.347 29.700 0.023 0.000 0.750 207 E HN 0.440 nan 8.360 nan 0.000 0.452 208 R N -0.629 119.879 120.500 0.013 0.000 2.120 208 R HA -0.105 4.235 4.340 0.000 0.000 0.234 208 R C 1.915 178.317 176.300 0.170 0.000 1.123 208 R CA 1.825 57.894 56.100 -0.051 0.000 0.975 208 R CB -0.330 29.730 30.300 -0.400 0.000 0.866 208 R HN 0.210 nan 8.270 nan 0.000 0.446 209 T N 0.280 115.025 114.554 0.319 0.000 2.777 209 T HA -0.077 4.273 4.350 0.000 0.000 0.266 209 T C 1.734 176.555 174.700 0.201 0.000 1.040 209 T CA 1.194 63.523 62.100 0.382 0.000 1.141 209 T CB -0.129 68.958 68.868 0.366 0.000 0.868 209 T HN 0.345 nan 8.240 nan 0.000 0.444 210 R N 1.061 121.643 120.500 0.136 0.000 2.091 210 R HA -0.017 4.323 4.340 0.000 0.000 0.238 210 R C 2.017 178.369 176.300 0.087 0.000 1.136 210 R CA 1.187 57.340 56.100 0.089 0.000 0.959 210 R CB -0.099 30.238 30.300 0.062 0.000 0.856 210 R HN 0.343 nan 8.270 nan 0.000 0.437 211 K N -0.358 120.092 120.400 0.084 0.000 2.417 211 K HA 0.101 4.421 4.320 0.000 0.000 0.196 211 K C 1.722 178.373 176.600 0.084 0.000 1.023 211 K CA 0.258 56.584 56.287 0.064 0.000 1.122 211 K CB 0.636 33.158 32.500 0.036 0.000 0.850 211 K HN 0.221 nan 8.250 nan 0.000 0.521 212 G N 1.662 110.546 108.800 0.139 0.000 2.513 212 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 212 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 212 G C 1.447 176.412 174.900 0.108 0.000 1.160 212 G CA 1.288 46.493 45.100 0.177 0.000 0.767 212 G HN 0.432 nan 8.290 nan 0.000 0.571 213 G N 0.579 109.425 108.800 0.076 0.000 2.402 213 G HA2 0.102 4.062 3.960 0.000 0.000 0.216 213 G HA3 0.102 4.062 3.960 0.000 0.000 0.216 213 G C 1.788 176.699 174.900 0.018 0.000 1.162 213 G CA 1.299 46.419 45.100 0.034 0.000 0.777 213 G HN 0.633 nan 8.290 nan 0.000 0.539 214 G N 0.358 109.169 108.800 0.019 0.000 2.422 214 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 214 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 214 G C 1.493 176.401 174.900 0.015 0.000 1.140 214 G CA 1.138 46.244 45.100 0.010 0.000 0.775 214 G HN 0.553 nan 8.290 nan 0.000 0.545 215 E N 0.088 120.306 120.200 0.029 0.000 2.077 215 E HA -0.132 4.218 4.350 0.000 0.000 0.193 215 E C 2.345 178.959 176.600 0.023 0.000 0.989 215 E CA 0.816 57.232 56.400 0.026 0.000 0.800 215 E CB -0.082 29.644 29.700 0.043 0.000 0.746 215 E HN 0.327 nan 8.360 nan 0.000 0.452 216 I N 0.832 121.419 120.570 0.027 0.000 2.286 216 I HA -0.181 3.990 4.170 0.000 0.000 0.245 216 I C 2.494 178.611 176.117 0.000 0.000 1.104 216 I CA 0.638 61.946 61.300 0.014 0.000 1.397 216 I CB -1.098 36.908 38.000 0.009 0.000 1.072 216 I HN 0.109 nan 8.210 nan 0.000 0.417 217 V N 1.867 121.780 119.914 -0.002 0.000 2.287 217 V HA -0.286 3.834 4.120 0.000 0.000 0.248 217 V C 2.261 178.351 176.094 -0.007 0.000 1.053 217 V CA 1.876 64.170 62.300 -0.010 0.000 1.027 217 V CB -0.859 30.957 31.823 -0.012 0.000 0.646 217 V HN 0.427 nan 8.190 nan 0.000 0.447 218 N N -0.027 118.672 118.700 -0.002 0.000 2.272 218 N HA -0.104 4.636 4.740 0.000 0.000 0.185 218 N C 1.690 177.200 175.510 -0.001 0.000 1.014 218 N CA 1.264 54.313 53.050 -0.002 0.000 0.870 218 N CB -0.288 38.198 38.487 -0.000 0.000 0.975 218 N HN 0.431 nan 8.380 nan 0.000 0.433 219 L N 0.139 121.363 121.223 0.001 0.000 2.102 219 L HA 0.053 4.393 4.340 0.000 0.000 0.202 219 L C 2.158 179.030 176.870 0.002 0.000 1.076 219 L CA 0.491 55.332 54.840 0.003 0.000 0.761 219 L CB -0.300 41.763 42.059 0.006 0.000 0.921 219 L HN 0.055 nan 8.230 nan 0.000 0.444 220 L N -0.767 120.454 121.223 -0.003 0.000 2.093 220 L HA -0.152 4.188 4.340 0.000 0.000 0.208 220 L C 1.580 178.445 176.870 -0.009 0.000 1.085 220 L CA 0.636 55.472 54.840 -0.007 0.000 0.755 220 L CB -0.237 41.808 42.059 -0.024 0.000 0.904 220 L HN 0.289 nan 8.230 nan 0.000 0.435 221 K N -1.700 118.694 120.400 -0.010 0.000 3.467 221 K HA -0.247 4.073 4.320 0.000 0.000 0.375 221 K C 1.373 177.966 176.600 -0.011 0.000 0.589 221 K CA 2.160 58.443 56.287 -0.007 0.000 1.651 221 K CB -1.959 30.541 32.500 -0.000 0.000 1.135 221 K HN 0.526 nan 8.250 nan 0.000 0.459 222 T N -1.705 112.837 114.554 -0.019 0.000 3.085 222 T HA 0.518 4.868 4.350 0.000 0.000 0.264 222 T C 0.650 175.325 174.700 -0.042 0.000 1.019 222 T CA 0.678 62.767 62.100 -0.019 0.000 0.910 222 T CB 1.158 70.025 68.868 -0.003 0.000 1.059 222 T HN 0.589 nan 8.240 nan 0.000 0.542 223 G N 0.773 109.530 108.800 -0.071 0.000 2.488 223 G HA2 0.535 4.495 3.960 0.000 0.000 0.301 223 G HA3 0.535 4.495 3.960 0.000 0.000 0.301 223 G C -1.165 173.686 174.900 -0.082 0.000 1.339 223 G CA -0.289 44.747 45.100 -0.106 0.000 0.803 223 G HN 0.502 nan 8.290 nan 0.000 0.482 224 S N -0.837 114.821 115.700 -0.070 0.000 2.767 224 S HA 0.849 5.319 4.470 0.000 0.000 0.300 224 S C 0.601 175.221 174.600 0.033 0.000 1.123 224 S CA 0.044 58.231 58.200 -0.022 0.000 0.992 224 S CB 1.360 64.551 63.200 -0.015 0.000 1.138 224 S HN 2.027 nan 8.310 nan 0.000 0.550 225 A N 0.185 123.021 122.820 0.026 0.000 2.448 225 A HA 0.495 4.815 4.320 0.000 0.000 0.239 225 A C 0.154 177.812 177.584 0.123 0.000 1.080 225 A CA 0.271 52.310 52.037 0.005 0.000 0.779 225 A CB -0.591 18.405 19.000 -0.007 0.000 1.026 225 A HN 1.504 nan 8.150 nan 0.000 0.499 226 Y N -3.168 117.080 120.300 -0.086 0.000 2.476 226 Y HA 0.206 4.756 4.550 0.000 0.000 0.281 226 Y C 1.329 177.213 175.900 -0.027 0.000 1.126 226 Y CA -0.126 57.925 58.100 -0.082 0.000 1.084 226 Y CB -0.430 37.960 38.460 -0.117 0.000 1.339 226 Y HN 0.425 nan 8.280 nan 0.000 0.556 227 Y N 2.014 122.268 120.300 -0.077 0.000 2.114 227 Y HA -0.064 4.486 4.550 0.000 0.000 0.284 227 Y C 2.850 178.907 175.900 0.262 0.000 1.143 227 Y CA 2.216 60.411 58.100 0.158 0.000 1.135 227 Y CB -0.904 37.562 38.460 0.010 0.000 0.980 227 Y HN 0.317 nan 8.280 nan 0.000 0.499 228 A N -0.311 122.644 122.820 0.224 0.000 1.897 228 A HA -0.046 4.274 4.320 0.000 0.000 0.215 228 A C -0.159 177.450 177.584 0.041 0.000 1.181 228 A CA 1.224 53.306 52.037 0.075 0.000 0.620 228 A CB -1.741 17.271 19.000 0.019 0.000 0.821 228 A HN 0.285 nan 8.150 nan 0.000 0.443 229 P HA -0.106 nan 4.420 nan 0.000 0.216 229 P C 1.745 179.097 177.300 0.088 0.000 1.153 229 P CA 1.930 65.075 63.100 0.076 0.000 0.848 229 P CB -0.055 31.705 31.700 0.099 0.000 0.787 230 A N -0.114 122.812 122.820 0.176 0.000 1.930 230 A HA -0.065 4.255 4.320 0.000 0.000 0.217 230 A C 2.292 179.935 177.584 0.099 0.000 1.175 230 A CA 1.900 54.085 52.037 0.246 0.000 0.627 230 A CB -1.573 17.696 19.000 0.450 0.000 0.815 230 A HN 0.174 nan 8.150 nan 0.000 0.443 231 A N 0.020 122.730 122.820 -0.183 0.000 1.902 231 A HA 0.138 4.458 4.320 0.000 0.000 0.217 231 A C 2.511 179.869 177.584 -0.377 0.000 1.181 231 A CA 2.147 53.707 52.037 -0.795 0.000 0.623 231 A CB -1.041 17.378 19.000 -0.969 0.000 0.818 231 A HN 1.038 nan 8.150 nan 0.000 0.443 232 A N -0.970 121.729 122.820 -0.201 0.000 1.877 232 A HA -0.095 4.225 4.320 0.000 0.000 0.216 232 A C 2.322 179.858 177.584 -0.080 0.000 1.186 232 A CA 2.359 54.321 52.037 -0.126 0.000 0.620 232 A CB -1.319 17.637 19.000 -0.073 0.000 0.822 232 A HN 0.441 nan 8.150 nan 0.000 0.443 233 T N 0.359 114.891 114.554 -0.037 0.000 2.708 233 T HA -0.020 4.330 4.350 0.000 0.000 0.266 233 T C 2.218 176.913 174.700 -0.008 0.000 1.037 233 T CA 1.623 63.722 62.100 -0.002 0.000 1.146 233 T CB -0.484 68.407 68.868 0.038 0.000 0.865 233 T HN 0.598 nan 8.240 nan 0.000 0.435 234 A N 1.087 123.898 122.820 -0.015 0.000 1.972 234 A HA -0.159 4.161 4.320 0.000 0.000 0.219 234 A C 2.255 179.812 177.584 -0.045 0.000 1.169 234 A CA 1.770 53.805 52.037 -0.003 0.000 0.635 234 A CB -0.698 18.326 19.000 0.039 0.000 0.810 234 A HN 0.566 nan 8.150 nan 0.000 0.446 235 Q N -0.969 118.773 119.800 -0.096 0.000 2.119 235 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 235 Q C 2.032 178.002 176.000 -0.050 0.000 0.972 235 Q CA 1.551 57.300 55.803 -0.090 0.000 0.847 235 Q CB -0.163 28.501 28.738 -0.123 0.000 0.903 235 Q HN 0.728 nan 8.270 nan 0.000 0.433 236 M N -0.725 118.852 119.600 -0.038 0.000 2.175 236 M HA -0.142 4.338 4.480 0.000 0.000 0.264 236 M C 2.103 178.401 176.300 -0.004 0.000 1.063 236 M CA 0.853 56.143 55.300 -0.017 0.000 1.119 236 M CB 0.059 32.654 32.600 -0.009 0.000 1.377 236 M HN 0.083 nan 8.290 nan 0.000 0.415 237 V N 0.527 120.441 119.914 -0.000 0.000 2.295 237 V HA -0.280 3.840 4.120 0.000 0.000 0.246 237 V C 2.234 178.330 176.094 0.004 0.000 1.049 237 V CA 2.213 64.519 62.300 0.009 0.000 1.024 237 V CB -0.775 31.057 31.823 0.016 0.000 0.648 237 V HN 0.535 nan 8.190 nan 0.000 0.447 238 E N 0.292 120.489 120.200 -0.005 0.000 2.077 238 E HA -0.242 4.108 4.350 0.000 0.000 0.193 238 E C 2.234 178.830 176.600 -0.006 0.000 0.989 238 E CA 1.399 57.795 56.400 -0.007 0.000 0.800 238 E CB -0.258 29.431 29.700 -0.017 0.000 0.746 238 E HN 0.558 nan 8.360 nan 0.000 0.452 239 A N 0.468 123.283 122.820 -0.009 0.000 1.908 239 A HA -0.169 4.151 4.320 0.000 0.000 0.218 239 A C 2.389 179.975 177.584 0.003 0.000 1.181 239 A CA 1.671 53.705 52.037 -0.005 0.000 0.627 239 A CB -0.670 18.326 19.000 -0.007 0.000 0.818 239 A HN 0.242 nan 8.150 nan 0.000 0.445 240 V N -0.028 119.891 119.914 0.008 0.000 2.283 240 V HA -0.212 3.908 4.120 0.000 0.000 0.243 240 V C 2.543 178.644 176.094 0.012 0.000 1.039 240 V CA 1.827 64.135 62.300 0.014 0.000 1.016 240 V CB -0.757 31.079 31.823 0.023 0.000 0.650 240 V HN 0.570 nan 8.190 nan 0.000 0.449 241 L N -0.443 120.787 121.223 0.010 0.000 2.131 241 L HA -0.166 4.174 4.340 0.000 0.000 0.210 241 L C 2.146 179.020 176.870 0.006 0.000 1.092 241 L CA 1.617 56.462 54.840 0.009 0.000 0.759 241 L CB -0.464 41.599 42.059 0.008 0.000 0.903 241 L HN 0.300 nan 8.230 nan 0.000 0.435 242 K N -0.805 119.597 120.400 0.004 0.000 2.372 242 K HA 0.021 4.341 4.320 0.000 0.000 0.200 242 K C -0.117 176.485 176.600 0.003 0.000 1.022 242 K CA -0.080 56.209 56.287 0.003 0.000 1.125 242 K CB 0.305 32.806 32.500 0.001 0.000 0.855 242 K HN -0.016 nan 8.250 nan 0.000 0.524 243 D N 1.926 122.329 120.400 0.004 0.000 2.697 243 D HA -0.180 4.460 4.640 0.000 0.000 0.235 243 D C 0.357 176.658 176.300 0.003 0.000 1.167 243 D CA 0.762 54.765 54.000 0.005 0.000 0.656 243 D CB -0.677 40.126 40.800 0.004 0.000 1.025 243 D HN 0.174 nan 8.370 nan 0.000 0.419 244 K N 0.328 120.729 120.400 0.001 0.000 2.365 244 K HA -0.024 4.296 4.320 0.000 0.000 0.199 244 K C 0.739 177.339 176.600 -0.001 0.000 1.045 244 K CA 0.698 56.984 56.287 -0.001 0.000 0.962 244 K CB 0.096 32.593 32.500 -0.005 0.000 0.759 244 K HN 0.304 nan 8.250 nan 0.000 0.469 245 K N 1.403 121.804 120.400 0.001 0.000 3.150 245 K HA -0.157 4.163 4.320 0.000 0.000 0.267 245 K C -0.885 175.715 176.600 0.000 0.000 1.028 245 K CA 0.290 56.579 56.287 0.002 0.000 0.753 245 K CB -0.748 31.754 32.500 0.003 0.000 1.288 245 K HN 0.079 nan 8.250 nan 0.000 0.473 246 R N 0.209 120.707 120.500 -0.003 0.000 2.594 246 R HA 0.217 4.557 4.340 0.000 0.000 0.272 246 R C 0.288 176.585 176.300 -0.005 0.000 1.074 246 R CA -0.458 55.638 56.100 -0.008 0.000 1.105 246 R CB 0.701 30.992 30.300 -0.015 0.000 1.008 246 R HN 0.019 nan 8.270 nan 0.000 0.472 247 V N 5.675 125.586 119.914 -0.006 0.000 2.318 247 V HA 0.378 4.498 4.120 0.000 0.000 0.271 247 V C 0.286 176.372 176.094 -0.013 0.000 1.030 247 V CA -0.162 62.136 62.300 -0.004 0.000 0.844 247 V CB 0.435 32.259 31.823 0.002 0.000 1.015 247 V HN 0.681 nan 8.190 nan 0.000 0.460 248 M N 5.544 125.134 119.600 -0.017 0.000 2.569 248 M HA 0.685 5.165 4.480 0.000 0.000 0.279 248 M C -3.183 173.094 176.300 -0.038 0.000 1.253 248 M CA -1.971 53.311 55.300 -0.030 0.000 0.867 248 M CB 2.818 35.398 32.600 -0.033 0.000 1.727 248 M HN 0.143 nan 8.290 nan 0.000 0.467 249 P HA 0.364 nan 4.420 nan 0.000 0.287 249 P C -1.104 176.155 177.300 -0.069 0.000 1.281 249 P CA -0.287 62.765 63.100 -0.079 0.000 0.781 249 P CB 1.305 32.934 31.700 -0.118 0.000 0.903 250 V N 0.150 120.036 119.914 -0.048 0.000 3.114 250 V HA 0.855 4.975 4.120 0.000 0.000 0.308 250 V C -0.667 175.431 176.094 0.007 0.000 1.168 250 V CA -1.585 60.703 62.300 -0.021 0.000 1.015 250 V CB 1.685 33.517 31.823 0.016 0.000 1.050 250 V HN 0.547 nan 8.190 nan 0.000 0.433 251 A N 2.009 124.855 122.820 0.044 0.000 2.396 251 A HA 0.876 5.196 4.320 0.000 0.000 0.279 251 A C 0.394 178.171 177.584 0.321 0.000 1.165 251 A CA 0.396 52.523 52.037 0.149 0.000 0.824 251 A CB -0.502 18.585 19.000 0.145 0.000 1.100 251 A HN 2.327 nan 8.150 nan 0.000 0.516 252 A N 2.338 125.310 122.820 0.253 0.000 2.423 252 A HA 0.636 4.956 4.320 0.000 0.000 0.304 252 A C -1.012 176.408 177.584 -0.273 0.000 1.104 252 A CA -0.575 51.539 52.037 0.129 0.000 0.757 252 A CB 0.701 19.749 19.000 0.079 0.000 1.313 252 A HN 0.980 nan 8.150 nan 0.000 0.423 253 Y N 1.602 121.444 120.300 -0.762 0.000 2.436 253 Y HA 0.504 5.054 4.550 0.000 0.000 0.336 253 Y C -0.454 175.261 175.900 -0.309 0.000 1.049 253 Y CA -0.256 57.332 58.100 -0.853 0.000 1.294 253 Y CB 0.264 38.272 38.460 -0.753 0.000 1.179 253 Y HN 0.487 nan 8.280 nan 0.000 0.520 254 L N 5.879 126.715 121.223 -0.644 0.000 2.307 254 L HA 0.399 4.739 4.340 0.000 0.000 0.282 254 L C 0.428 176.975 176.870 -0.538 0.000 1.051 254 L CA -0.561 54.029 54.840 -0.416 0.000 0.804 254 L CB 1.497 43.427 42.059 -0.214 0.000 1.197 254 L HN 0.720 nan 8.230 nan 0.000 0.431 255 T N -2.180 112.196 114.554 -0.296 0.000 3.483 255 T HA 0.497 4.847 4.350 0.000 0.000 0.258 255 T C 0.738 175.357 174.700 -0.136 0.000 1.013 255 T CA 0.110 62.083 62.100 -0.212 0.000 1.078 255 T CB 0.659 69.462 68.868 -0.108 0.000 1.111 255 T HN 0.984 nan 8.240 nan 0.000 0.538 256 G N 0.962 109.677 108.800 -0.141 0.000 2.480 256 G HA2 -0.171 3.789 3.960 0.000 0.000 0.193 256 G HA3 -0.171 3.789 3.960 0.000 0.000 0.193 256 G C -0.076 174.750 174.900 -0.124 0.000 1.004 256 G CA -0.793 44.239 45.100 -0.113 0.000 0.696 256 G HN 0.592 nan 8.290 nan 0.000 0.478 257 Q N -0.246 119.474 119.800 -0.133 0.000 2.315 257 Q HA 0.482 4.822 4.340 0.000 0.000 0.289 257 Q C 0.536 176.469 176.000 -0.112 0.000 1.044 257 Q CA 0.409 56.089 55.803 -0.205 0.000 0.920 257 Q CB -0.135 28.520 28.738 -0.139 0.000 1.214 257 Q HN 0.601 nan 8.270 nan 0.000 0.392 258 Y N 0.111 120.360 120.300 -0.084 0.000 4.324 258 Y HA -0.292 4.258 4.550 0.000 0.000 0.224 258 Y C 1.262 177.091 175.900 -0.118 0.000 1.113 258 Y CA 1.170 59.215 58.100 -0.093 0.000 1.887 258 Y CB -1.972 36.429 38.460 -0.098 0.000 1.602 258 Y HN 0.991 nan 8.280 nan 0.000 0.654 259 G N -0.455 108.316 108.800 -0.047 0.000 2.153 259 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 259 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 259 G C -0.100 174.751 174.900 -0.082 0.000 0.994 259 G CA 0.276 45.340 45.100 -0.060 0.000 0.698 259 G HN 0.501 nan 8.290 nan 0.000 0.521 260 L N 0.160 121.323 121.223 -0.099 0.000 2.329 260 L HA 0.586 4.926 4.340 0.000 0.000 0.279 260 L C -0.105 176.672 176.870 -0.156 0.000 1.014 260 L CA -1.052 53.699 54.840 -0.149 0.000 0.814 260 L CB 1.614 43.534 42.059 -0.231 0.000 1.257 260 L HN 0.039 nan 8.230 nan 0.000 0.424 261 N N 1.056 119.667 118.700 -0.149 0.000 2.265 261 N HA 0.145 4.886 4.740 0.000 0.000 0.300 261 N C -0.963 174.457 175.510 -0.151 0.000 1.148 261 N CA -0.552 52.398 53.050 -0.167 0.000 0.772 261 N CB 2.119 40.546 38.487 -0.099 0.000 1.434 261 N HN 0.615 nan 8.380 nan 0.000 0.481 262 D N 1.152 121.417 120.400 -0.225 0.000 2.890 262 D HA -0.203 4.437 4.640 0.000 0.000 0.226 262 D C -1.055 175.346 176.300 0.168 0.000 1.207 262 D CA 0.956 54.962 54.000 0.010 0.000 0.764 262 D CB -0.953 39.961 40.800 0.189 0.000 0.948 262 D HN 0.498 nan 8.370 nan 0.000 0.404 263 I N 0.705 121.289 120.570 0.022 0.000 2.800 263 I HA 0.320 4.490 4.170 0.000 0.000 0.294 263 I C -1.497 174.733 176.117 0.189 0.000 1.538 263 I CA -1.028 60.412 61.300 0.234 0.000 1.010 263 I CB 1.113 39.150 38.000 0.062 0.000 1.381 263 I HN -0.051 nan 8.210 nan 0.000 0.462 264 Y N 6.063 126.600 120.300 0.395 0.000 2.326 264 Y HA 0.604 5.154 4.550 0.000 0.000 0.337 264 Y C -0.804 175.285 175.900 0.315 0.000 1.023 264 Y CA 0.124 58.421 58.100 0.328 0.000 1.143 264 Y CB 1.473 40.129 38.460 0.327 0.000 1.183 264 Y HN 0.397 nan 8.280 nan 0.000 0.485 265 F N 1.236 121.265 119.950 0.131 0.000 2.619 265 F HA 0.582 5.109 4.527 0.000 0.000 0.308 265 F C 0.015 175.822 175.800 0.010 0.000 1.097 265 F CA -1.198 56.829 58.000 0.046 0.000 0.953 265 F CB 1.636 40.626 39.000 -0.016 0.000 1.287 265 F HN 0.497 nan 8.300 nan 0.000 0.446 266 G N 3.762 112.258 108.800 -0.507 0.000 2.335 266 G HA2 0.502 4.463 3.960 0.000 0.000 0.268 266 G HA3 0.502 4.463 3.960 0.000 0.000 0.268 266 G C -1.051 173.689 174.900 -0.265 0.000 1.228 266 G CA 0.252 45.137 45.100 -0.358 0.000 0.968 266 G HN 1.062 nan 8.290 nan 0.000 0.459 267 V N 0.398 120.256 119.914 -0.094 0.000 3.130 267 V HA 0.821 4.941 4.120 0.000 0.000 0.310 267 V C -2.643 173.432 176.094 -0.031 0.000 1.158 267 V CA -2.912 59.356 62.300 -0.052 0.000 1.029 267 V CB 2.518 34.404 31.823 0.105 0.000 1.057 267 V HN 0.520 nan 8.190 nan 0.000 0.436 268 P HA 0.408 nan 4.420 nan 0.000 0.276 268 P C -0.552 176.760 177.300 0.019 0.000 1.235 268 P CA 0.131 63.220 63.100 -0.018 0.000 0.772 268 P CB 1.452 33.131 31.700 -0.034 0.000 0.871 269 V N 1.517 121.436 119.914 0.009 0.000 3.181 269 V HA 0.587 4.707 4.120 0.000 0.000 0.308 269 V C -0.650 175.451 176.094 0.010 0.000 1.214 269 V CA -1.269 61.042 62.300 0.018 0.000 1.053 269 V CB 2.181 34.020 31.823 0.027 0.000 1.069 269 V HN 0.279 nan 8.190 nan 0.000 0.441 270 I N 2.494 123.071 120.570 0.013 0.000 2.330 270 I HA 0.434 4.604 4.170 0.000 0.000 0.289 270 I C -0.943 175.182 176.117 0.013 0.000 1.001 270 I CA -0.520 60.786 61.300 0.010 0.000 1.193 270 I CB 1.538 39.543 38.000 0.009 0.000 1.345 270 I HN 0.527 nan 8.210 nan 0.000 0.461 271 L N 7.335 128.564 121.223 0.010 0.000 2.282 271 L HA 0.836 5.177 4.340 0.000 0.000 0.288 271 L C 0.068 176.944 176.870 0.011 0.000 1.033 271 L CA 0.409 55.257 54.840 0.014 0.000 0.807 271 L CB 1.114 43.179 42.059 0.011 0.000 1.209 271 L HN 0.638 nan 8.230 nan 0.000 0.423 272 G N 2.420 111.229 108.800 0.015 0.000 2.911 272 G HA2 0.521 4.481 3.960 0.000 0.000 0.299 272 G HA3 0.521 4.481 3.960 0.000 0.000 0.299 272 G C 0.211 175.120 174.900 0.015 0.000 1.283 272 G CA -0.068 45.039 45.100 0.012 0.000 0.805 272 G HN 0.767 nan 8.290 nan 0.000 0.548 273 A N -0.880 121.947 122.820 0.012 0.000 2.024 273 A HA 0.173 4.493 4.320 0.000 0.000 0.220 273 A C 2.236 179.829 177.584 0.015 0.000 1.164 273 A CA 2.464 54.508 52.037 0.012 0.000 0.643 273 A CB -0.731 18.273 19.000 0.008 0.000 0.806 273 A HN 1.453 nan 8.150 nan 0.000 0.451 274 G N -2.102 106.706 108.800 0.015 0.000 3.088 274 G HA2 0.441 4.401 3.960 0.000 0.000 0.212 274 G HA3 0.441 4.401 3.960 0.000 0.000 0.212 274 G C 1.024 175.942 174.900 0.029 0.000 1.173 274 G CA 0.661 45.770 45.100 0.016 0.000 0.779 274 G HN 1.539 nan 8.290 nan 0.000 0.540 275 G N -0.528 108.293 108.800 0.035 0.000 2.520 275 G HA2 -0.221 3.739 3.960 0.000 0.000 0.248 275 G HA3 -0.221 3.739 3.960 0.000 0.000 0.248 275 G C 0.005 174.932 174.900 0.045 0.000 1.161 275 G CA -0.191 44.938 45.100 0.049 0.000 0.946 275 G HN 0.735 nan 8.290 nan 0.000 0.565 276 V N 2.220 122.168 119.914 0.057 0.000 2.409 276 V HA 0.234 4.354 4.120 0.000 0.000 0.270 276 V C 1.354 177.469 176.094 0.036 0.000 1.019 276 V CA 1.537 63.866 62.300 0.049 0.000 1.066 276 V CB 0.843 32.704 31.823 0.063 0.000 1.021 276 V HN 0.685 nan 8.190 nan 0.000 0.476 277 E N 3.634 123.850 120.200 0.026 0.000 2.447 277 E HA 0.159 4.509 4.350 0.000 0.000 0.195 277 E C 0.547 177.155 176.600 0.014 0.000 1.028 277 E CA 0.112 56.523 56.400 0.018 0.000 0.876 277 E CB 0.632 30.340 29.700 0.014 0.000 0.885 277 E HN 0.613 nan 8.360 nan 0.000 0.500 278 K N 0.901 121.310 120.400 0.016 0.000 2.600 278 K HA 0.269 4.590 4.320 0.000 0.000 0.262 278 K C -1.864 174.745 176.600 0.015 0.000 0.935 278 K CA -0.366 55.928 56.287 0.010 0.000 0.866 278 K CB 1.283 33.786 32.500 0.005 0.000 1.354 278 K HN -0.108 nan 8.250 nan 0.000 0.419 279 I N 5.704 126.280 120.570 0.011 0.000 2.312 279 I HA 0.257 4.428 4.170 0.000 0.000 0.290 279 I C -0.012 176.112 176.117 0.011 0.000 1.008 279 I CA -0.873 60.443 61.300 0.025 0.000 1.226 279 I CB 1.005 39.021 38.000 0.027 0.000 1.371 279 I HN 0.408 nan 8.210 nan 0.000 0.468 280 L N 6.777 128.019 121.223 0.031 0.000 2.397 280 L HA 0.259 4.600 4.340 0.000 0.000 0.271 280 L C 0.114 176.994 176.870 0.015 0.000 1.148 280 L CA -0.270 54.579 54.840 0.015 0.000 0.825 280 L CB 0.365 42.434 42.059 0.018 0.000 1.117 280 L HN 0.581 nan 8.230 nan 0.000 0.456 281 E N 4.276 124.434 120.200 -0.070 0.000 2.121 281 E HA 0.374 4.724 4.350 0.000 0.000 0.255 281 E C -0.940 175.611 176.600 -0.081 0.000 0.906 281 E CA -0.332 55.940 56.400 -0.214 0.000 0.745 281 E CB 1.195 30.723 29.700 -0.286 0.000 1.155 281 E HN 0.419 nan 8.360 nan 0.000 0.424 282 L N 4.155 125.408 121.223 0.049 0.000 2.417 282 L HA 0.243 4.583 4.340 0.000 0.000 0.268 282 L C -1.546 175.368 176.870 0.073 0.000 1.158 282 L CA -1.740 53.101 54.840 0.002 0.000 0.819 282 L CB 0.162 42.069 42.059 -0.252 0.000 1.112 282 L HN 0.351 nan 8.230 nan 0.000 0.458 283 P HA 0.200 nan 4.420 nan 0.000 0.219 283 P C -0.541 176.888 177.300 0.215 0.000 1.832 283 P CA -0.214 62.976 63.100 0.149 0.000 1.014 283 P CB -0.051 31.739 31.700 0.150 0.000 1.939 284 L N 2.460 123.793 121.223 0.183 0.000 2.453 284 L HA 0.068 4.408 4.340 0.000 0.000 0.272 284 L C 1.398 178.354 176.870 0.143 0.000 1.182 284 L CA -0.320 54.635 54.840 0.192 0.000 0.858 284 L CB -0.130 42.018 42.059 0.148 0.000 1.120 284 L HN 0.263 nan 8.230 nan 0.000 0.474 285 N N 1.308 120.091 118.700 0.138 0.000 2.364 285 N HA 0.037 4.777 4.740 0.000 0.000 0.264 285 N C 0.448 176.000 175.510 0.070 0.000 1.263 285 N CA -0.499 52.604 53.050 0.088 0.000 0.959 285 N CB 0.373 38.904 38.487 0.072 0.000 1.204 285 N HN 0.505 nan 8.380 nan 0.000 0.550 286 E N -0.828 119.402 120.200 0.050 0.000 2.110 286 E HA -0.186 4.164 4.350 0.000 0.000 0.193 286 E C 1.036 177.660 176.600 0.039 0.000 0.988 286 E CA 1.213 57.636 56.400 0.040 0.000 0.804 286 E CB -0.058 29.660 29.700 0.029 0.000 0.745 286 E HN 0.572 nan 8.360 nan 0.000 0.458 287 E N 1.090 121.314 120.200 0.041 0.000 2.031 287 E HA -0.176 4.174 4.350 0.000 0.000 0.193 287 E C 1.836 178.462 176.600 0.044 0.000 0.994 287 E CA 1.190 57.613 56.400 0.038 0.000 0.800 287 E CB -0.123 29.599 29.700 0.037 0.000 0.752 287 E HN 0.298 nan 8.360 nan 0.000 0.447 288 E N -0.248 119.987 120.200 0.059 0.000 2.110 288 E HA -0.189 4.161 4.350 0.000 0.000 0.193 288 E C 1.899 178.527 176.600 0.048 0.000 0.988 288 E CA 1.091 57.529 56.400 0.062 0.000 0.804 288 E CB -0.140 29.622 29.700 0.103 0.000 0.745 288 E HN 0.110 nan 8.360 nan 0.000 0.458 289 M N 0.709 120.340 119.600 0.053 0.000 2.229 289 M HA -0.025 4.455 4.480 0.000 0.000 0.264 289 M C 2.029 178.347 176.300 0.029 0.000 1.063 289 M CA 1.163 56.490 55.300 0.045 0.000 1.114 289 M CB -0.221 32.410 32.600 0.051 0.000 1.387 289 M HN 0.110 nan 8.290 nan 0.000 0.420 290 A N -0.223 122.614 122.820 0.028 0.000 1.902 290 A HA -0.129 4.191 4.320 0.000 0.000 0.217 290 A C 2.142 179.740 177.584 0.023 0.000 1.181 290 A CA 1.587 53.637 52.037 0.021 0.000 0.623 290 A CB -1.002 18.011 19.000 0.022 0.000 0.818 290 A HN 0.527 nan 8.150 nan 0.000 0.443 291 L N -0.923 120.317 121.223 0.028 0.000 2.046 291 L HA -0.151 4.189 4.340 0.000 0.000 0.208 291 L C 2.638 179.536 176.870 0.047 0.000 1.077 291 L CA 1.393 56.252 54.840 0.032 0.000 0.747 291 L CB -0.551 41.524 42.059 0.027 0.000 0.896 291 L HN 0.522 nan 8.230 nan 0.000 0.432 292 L N -0.029 121.221 121.223 0.045 0.000 2.017 292 L HA -0.248 4.092 4.340 0.000 0.000 0.208 292 L C 2.165 179.048 176.870 0.023 0.000 1.073 292 L CA 1.770 56.653 54.840 0.072 0.000 0.745 292 L CB -0.304 41.765 42.059 0.017 0.000 0.894 292 L HN 0.327 nan 8.230 nan 0.000 0.432 293 N N -0.382 118.312 118.700 -0.010 0.000 2.120 293 N HA -0.198 4.542 4.740 0.000 0.000 0.188 293 N C 1.881 177.383 175.510 -0.014 0.000 1.024 293 N CA 1.136 54.163 53.050 -0.037 0.000 0.852 293 N CB -0.244 38.230 38.487 -0.023 0.000 1.003 293 N HN 0.497 nan 8.380 nan 0.000 0.424 294 A N 0.359 123.189 122.820 0.015 0.000 1.902 294 A HA -0.165 4.155 4.320 0.000 0.000 0.217 294 A C 2.277 179.892 177.584 0.052 0.000 1.181 294 A CA 1.752 53.804 52.037 0.026 0.000 0.623 294 A CB -0.865 18.151 19.000 0.028 0.000 0.818 294 A HN 0.295 nan 8.150 nan 0.000 0.443 295 S N -0.293 115.463 115.700 0.094 0.000 2.356 295 S HA -0.063 4.407 4.470 0.000 0.000 0.223 295 S C 2.199 176.937 174.600 0.231 0.000 1.032 295 S CA 1.666 59.971 58.200 0.175 0.000 1.005 295 S CB -0.527 62.831 63.200 0.263 0.000 0.867 295 S HN 0.859 nan 8.310 nan 0.000 0.449 296 A N 1.480 124.366 122.820 0.110 0.000 1.940 296 A HA -0.129 4.191 4.320 0.000 0.000 0.219 296 A C 2.143 179.716 177.584 -0.018 0.000 1.176 296 A CA 1.953 53.934 52.037 -0.093 0.000 0.631 296 A CB -0.747 18.011 19.000 -0.405 0.000 0.814 296 A HN 0.677 nan 8.150 nan 0.000 0.446 297 K N -0.298 120.098 120.400 -0.007 0.000 2.057 297 K HA -0.112 4.209 4.320 0.000 0.000 0.207 297 K C 2.132 178.745 176.600 0.022 0.000 1.049 297 K CA 1.318 57.604 56.287 -0.002 0.000 0.931 297 K CB -0.330 32.170 32.500 -0.000 0.000 0.714 297 K HN 0.368 nan 8.250 nan 0.000 0.440 298 A N 0.584 123.433 122.820 0.048 0.000 1.898 298 A HA -0.069 4.251 4.320 0.000 0.000 0.216 298 A C 2.214 179.838 177.584 0.066 0.000 1.181 298 A CA 1.395 53.464 52.037 0.053 0.000 0.620 298 A CB -0.509 18.527 19.000 0.060 0.000 0.819 298 A HN 0.174 nan 8.150 nan 0.000 0.442 299 V N 0.149 120.130 119.914 0.111 0.000 2.407 299 V HA -0.221 3.899 4.120 0.000 0.000 0.248 299 V C 2.657 178.796 176.094 0.074 0.000 1.055 299 V CA 2.294 64.673 62.300 0.132 0.000 1.049 299 V CB -0.820 31.169 31.823 0.277 0.000 0.662 299 V HN 0.644 nan 8.190 nan 0.000 0.455 300 R N 1.137 121.663 120.500 0.042 0.000 2.081 300 R HA -0.075 4.266 4.340 0.000 0.000 0.235 300 R C 2.157 178.450 176.300 -0.011 0.000 1.131 300 R CA 1.858 57.958 56.100 -0.001 0.000 0.960 300 R CB -0.904 29.384 30.300 -0.019 0.000 0.856 300 R HN 0.428 nan 8.270 nan 0.000 0.436 301 A N -0.681 122.141 122.820 0.003 0.000 1.883 301 A HA -0.154 4.166 4.320 0.000 0.000 0.217 301 A C 2.235 179.816 177.584 -0.005 0.000 1.186 301 A CA 2.161 54.197 52.037 -0.001 0.000 0.624 301 A CB -1.194 17.811 19.000 0.008 0.000 0.822 301 A HN 0.475 nan 8.150 nan 0.000 0.444 302 T N 0.035 114.593 114.554 0.006 0.000 2.759 302 T HA -0.143 4.207 4.350 0.000 0.000 0.269 302 T C 1.810 176.496 174.700 -0.024 0.000 1.042 302 T CA 1.523 63.624 62.100 0.003 0.000 1.140 302 T CB -0.354 68.528 68.868 0.024 0.000 0.864 302 T HN 0.289 nan 8.240 nan 0.000 0.455 303 L N 1.569 122.764 121.223 -0.047 0.000 2.046 303 L HA -0.075 4.265 4.340 0.000 0.000 0.208 303 L C 1.907 178.704 176.870 -0.122 0.000 1.077 303 L CA 1.805 56.568 54.840 -0.129 0.000 0.747 303 L CB -0.682 41.264 42.059 -0.188 0.000 0.896 303 L HN 0.118 nan 8.230 nan 0.000 0.432 304 D N -1.167 119.188 120.400 -0.074 0.000 2.097 304 D HA -0.169 4.471 4.640 0.000 0.000 0.195 304 D C 1.991 178.268 176.300 -0.038 0.000 0.989 304 D CA 1.950 55.918 54.000 -0.053 0.000 0.827 304 D CB -0.296 40.485 40.800 -0.032 0.000 0.966 304 D HN 0.354 nan 8.370 nan 0.000 0.456 305 T N 2.210 116.747 114.554 -0.029 0.000 2.759 305 T HA -0.134 4.216 4.350 0.000 0.000 0.269 305 T C 1.826 176.514 174.700 -0.020 0.000 1.042 305 T CA 0.368 62.458 62.100 -0.018 0.000 1.140 305 T CB -0.197 68.665 68.868 -0.010 0.000 0.864 305 T HN 0.089 nan 8.240 nan 0.000 0.455 306 L N 1.201 122.405 121.223 -0.032 0.000 2.056 306 L HA 0.023 4.363 4.340 0.000 0.000 0.207 306 L C 1.038 177.894 176.870 -0.023 0.000 1.078 306 L CA 1.821 56.644 54.840 -0.028 0.000 0.749 306 L CB -0.701 41.331 42.059 -0.045 0.000 0.901 306 L HN 0.228 nan 8.230 nan 0.000 0.433 307 K N 1.666 122.043 120.400 -0.039 0.000 3.277 307 K HA 0.297 4.617 4.320 0.000 0.000 0.280 307 K C 0.147 176.742 176.600 -0.007 0.000 1.182 307 K CA 0.416 56.692 56.287 -0.019 0.000 1.219 307 K CB -0.311 32.171 32.500 -0.031 0.000 1.373 307 K HN 0.519 nan 8.250 nan 0.000 0.392 308 S N 0.000 115.697 115.700 -0.004 0.000 2.498 308 S HA 0.000 4.470 4.470 0.000 0.000 0.327 308 S CA 0.000 nan 58.200 nan 0.000 1.107 308 S CB 0.000 nan 63.200 nan 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517