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 1kcr_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPKS MSMSVGERVT LSCKASENVG TYVSWYQQKP EQSPKLLIYG DATA SEQUENCE ASNRYTGVPD RFTGSGSATD FTLKISSVQA EDLADYHCGQ TYSYPTFGGG DATA SEQUENCE TKLAIKRADA APTVSIFPPS SEQLTAGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVAN SWTAQDSADS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.040 0.000 2.045 1 D CA 0.000 54.013 54.000 0.021 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 2 I N 0.653 121.259 120.570 0.061 0.000 2.820 2 I HA -0.237 3.932 4.170 -0.002 0.000 0.126 2 I C -1.389 174.749 176.117 0.034 0.000 0.892 2 I CA 0.651 61.985 61.300 0.058 0.000 2.783 2 I CB -0.142 37.911 38.000 0.087 0.000 0.637 2 I HN 0.118 nan 8.210 nan 0.000 0.351 3 V N 8.476 128.408 119.914 0.031 0.000 2.465 3 V HA 0.419 4.538 4.120 -0.002 0.000 0.279 3 V C 0.551 176.660 176.094 0.026 0.000 1.045 3 V CA -0.538 61.779 62.300 0.027 0.000 0.938 3 V CB 1.378 33.219 31.823 0.030 0.000 0.986 3 V HN 0.577 nan 8.190 nan 0.000 0.467 4 L N 4.289 125.524 121.223 0.019 0.000 2.331 4 L HA 0.654 4.993 4.340 -0.002 0.000 0.275 4 L C -0.037 176.856 176.870 0.038 0.000 1.022 4 L CA -0.271 54.576 54.840 0.013 0.000 0.812 4 L CB 2.178 44.214 42.059 -0.038 0.000 1.257 4 L HN 0.538 nan 8.230 nan 0.000 0.435 5 T N 1.702 116.287 114.554 0.052 0.000 2.906 5 T HA 0.307 4.656 4.350 -0.002 0.000 0.302 5 T C -0.576 174.176 174.700 0.087 0.000 1.002 5 T CA -0.581 61.558 62.100 0.066 0.000 0.988 5 T CB 1.332 70.238 68.868 0.063 0.000 0.972 5 T HN 0.464 nan 8.240 nan 0.000 0.447 6 Q N 1.568 121.423 119.800 0.093 0.000 2.259 6 Q HA 0.476 4.815 4.340 -0.002 0.000 0.249 6 Q C 0.553 176.618 176.000 0.108 0.000 0.914 6 Q CA -0.466 55.413 55.803 0.127 0.000 0.904 6 Q CB 1.526 30.346 28.738 0.138 0.000 1.213 6 Q HN 0.578 nan 8.270 nan 0.000 0.428 7 S N 2.268 118.039 115.700 0.118 0.000 2.310 7 S HA 0.107 4.576 4.470 -0.002 0.000 0.176 7 S C -1.898 172.744 174.600 0.070 0.000 1.002 7 S CA -0.087 58.164 58.200 0.085 0.000 1.105 7 S CB -0.497 62.752 63.200 0.081 0.000 0.852 7 S HN 0.527 nan 8.310 nan 0.000 0.475 8 P HA 0.112 nan 4.420 nan 0.000 0.252 8 P C -0.169 177.165 177.300 0.058 0.000 1.183 8 P CA 0.490 63.620 63.100 0.050 0.000 0.973 8 P CB 0.007 31.730 31.700 0.038 0.000 0.990 9 K N 0.901 121.330 120.400 0.050 0.000 2.218 9 K HA -0.093 4.226 4.320 -0.002 0.000 0.205 9 K C 0.793 177.424 176.600 0.052 0.000 1.046 9 K CA 1.174 57.489 56.287 0.048 0.000 0.933 9 K CB -0.097 32.425 32.500 0.035 0.000 0.728 9 K HN 0.538 nan 8.250 nan 0.000 0.454 10 S N -0.895 114.835 115.700 0.051 0.000 2.547 10 S HA 0.663 5.132 4.470 -0.002 0.000 0.270 10 S C -0.897 173.736 174.600 0.054 0.000 1.150 10 S CA -1.257 56.978 58.200 0.059 0.000 0.850 10 S CB 1.789 65.020 63.200 0.052 0.000 1.118 10 S HN -0.011 nan 8.310 nan 0.000 0.461 11 M N 1.512 121.151 119.600 0.065 0.000 2.520 11 M HA 0.560 5.039 4.480 -0.002 0.000 0.280 11 M C -1.073 175.272 176.300 0.076 0.000 1.232 11 M CA -0.549 54.783 55.300 0.054 0.000 0.892 11 M CB 2.565 35.182 32.600 0.029 0.000 1.728 11 M HN 0.746 nan 8.290 nan 0.000 0.475 12 S N 2.626 118.372 115.700 0.076 0.000 2.482 12 S HA 0.914 5.383 4.470 -0.002 0.000 0.303 12 S C -1.219 173.422 174.600 0.068 0.000 1.091 12 S CA -0.632 57.631 58.200 0.106 0.000 1.057 12 S CB 0.925 64.210 63.200 0.140 0.000 1.031 12 S HN 0.655 nan 8.310 nan 0.000 0.485 13 M N 2.965 122.600 119.600 0.058 0.000 2.413 13 M HA 0.371 4.850 4.480 -0.002 0.000 0.287 13 M C -0.112 176.194 176.300 0.009 0.000 1.186 13 M CA -0.520 54.793 55.300 0.021 0.000 0.927 13 M CB 1.403 33.999 32.600 -0.006 0.000 1.715 13 M HN 0.589 nan 8.290 nan 0.000 0.478 14 S N 0.796 116.493 115.700 -0.004 0.000 2.625 14 S HA 0.626 5.095 4.470 -0.002 0.000 0.258 14 S C 0.052 174.636 174.600 -0.027 0.000 1.256 14 S CA -0.747 57.442 58.200 -0.018 0.000 0.983 14 S CB 0.675 63.865 63.200 -0.016 0.000 1.032 14 S HN 0.513 nan 8.310 nan 0.000 0.572 15 V N 0.573 120.468 119.914 -0.031 0.000 2.481 15 V HA 0.619 4.738 4.120 -0.002 0.000 0.286 15 V C 1.157 177.230 176.094 -0.036 0.000 1.042 15 V CA 0.478 62.757 62.300 -0.034 0.000 0.928 15 V CB 0.308 32.113 31.823 -0.031 0.000 0.986 15 V HN 1.212 nan 8.190 nan 0.000 0.462 16 G N 3.008 111.782 108.800 -0.044 0.000 2.175 16 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.244 16 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.244 16 G C 0.140 175.008 174.900 -0.053 0.000 0.982 16 G CA 0.125 45.197 45.100 -0.046 0.000 0.641 16 G HN 0.640 nan 8.290 nan 0.000 0.527 17 E N -0.173 119.994 120.200 -0.055 0.000 2.369 17 E HA 0.395 4.744 4.350 -0.002 0.000 0.255 17 E C 0.394 176.946 176.600 -0.080 0.000 1.172 17 E CA -0.569 55.797 56.400 -0.057 0.000 0.932 17 E CB 0.804 30.476 29.700 -0.047 0.000 1.040 17 E HN 0.256 nan 8.360 nan 0.000 0.454 18 R N 1.614 122.067 120.500 -0.079 0.000 2.278 18 R HA 0.220 4.559 4.340 -0.002 0.000 0.322 18 R C -0.821 175.413 176.300 -0.110 0.000 1.058 18 R CA -0.355 55.685 56.100 -0.100 0.000 0.991 18 R CB 0.203 30.453 30.300 -0.083 0.000 1.140 18 R HN 0.209 nan 8.270 nan 0.000 0.518 19 V N 2.376 122.201 119.914 -0.148 0.000 3.003 19 V HA 0.372 4.491 4.120 -0.002 0.000 0.305 19 V C 0.261 176.251 176.094 -0.172 0.000 1.078 19 V CA -0.230 61.974 62.300 -0.160 0.000 1.083 19 V CB 1.676 33.368 31.823 -0.218 0.000 1.039 19 V HN 0.743 nan 8.190 nan 0.000 0.481 20 T N 3.587 118.050 114.554 -0.152 0.000 3.842 20 T HA 0.427 4.776 4.350 -0.002 0.000 0.336 20 T C -0.893 173.744 174.700 -0.105 0.000 0.900 20 T CA -0.462 61.552 62.100 -0.143 0.000 1.022 20 T CB 0.678 69.488 68.868 -0.097 0.000 1.068 20 T HN 0.300 nan 8.240 nan 0.000 0.464 21 L N 2.319 123.458 121.223 -0.139 0.000 2.431 21 L HA 0.892 5.231 4.340 -0.002 0.000 0.260 21 L C 0.673 177.590 176.870 0.078 0.000 1.098 21 L CA -0.388 54.434 54.840 -0.029 0.000 0.800 21 L CB 1.163 43.201 42.059 -0.034 0.000 1.210 21 L HN 0.759 nan 8.230 nan 0.000 0.465 22 S N -0.555 115.273 115.700 0.213 0.000 2.540 22 S HA 0.678 5.148 4.470 -0.002 0.000 0.275 22 S C -1.113 173.699 174.600 0.354 0.000 1.123 22 S CA -0.823 57.547 58.200 0.283 0.000 0.907 22 S CB 1.398 64.692 63.200 0.157 0.000 1.081 22 S HN 0.790 nan 8.310 nan 0.000 0.476 23 C N 3.233 122.777 119.300 0.407 0.000 2.563 23 C HA 0.813 5.272 4.460 -0.002 0.000 0.314 23 C C -1.103 174.045 174.990 0.262 0.000 1.199 23 C CA -0.292 58.874 59.018 0.246 0.000 1.564 23 C CB 0.808 28.558 27.740 0.017 0.000 2.173 23 C HN 1.047 nan 8.230 nan 0.000 0.485 24 K N 3.372 123.878 120.400 0.176 0.000 2.427 24 K HA 0.703 5.022 4.320 -0.002 0.000 0.252 24 K C -0.576 176.109 176.600 0.142 0.000 0.931 24 K CA -0.255 56.144 56.287 0.187 0.000 0.793 24 K CB 2.111 34.684 32.500 0.120 0.000 1.211 24 K HN 0.862 nan 8.250 nan 0.000 0.426 25 A N 0.927 123.859 122.820 0.187 0.000 2.279 25 A HA 0.298 4.617 4.320 -0.002 0.000 0.303 25 A C 1.040 178.672 177.584 0.080 0.000 1.108 25 A CA -0.133 51.975 52.037 0.118 0.000 0.830 25 A CB 0.781 19.882 19.000 0.169 0.000 1.106 25 A HN 0.829 nan 8.150 nan 0.000 0.493 26 S N 0.140 115.873 115.700 0.054 0.000 2.404 26 S HA 0.064 4.533 4.470 -0.002 0.000 0.223 26 S C 0.402 175.025 174.600 0.038 0.000 1.040 26 S CA 0.771 58.997 58.200 0.044 0.000 0.957 26 S CB -0.337 62.886 63.200 0.038 0.000 0.826 26 S HN 0.848 nan 8.310 nan 0.000 0.491 27 E N 1.108 121.331 120.200 0.038 0.000 2.275 27 E HA 0.350 4.699 4.350 -0.002 0.000 0.270 27 E C -1.289 175.311 176.600 -0.000 0.000 0.882 27 E CA -1.089 55.328 56.400 0.027 0.000 0.758 27 E CB 0.603 30.329 29.700 0.043 0.000 1.195 27 E HN 0.043 nan 8.360 nan 0.000 0.419 28 N N 2.645 121.330 118.700 -0.025 0.000 1.923 28 N HA -0.132 4.607 4.740 -0.002 0.000 0.305 28 N C 0.768 176.119 175.510 -0.266 0.000 1.339 28 N CA 0.692 53.691 53.050 -0.085 0.000 0.825 28 N CB 0.717 39.155 38.487 -0.080 0.000 1.095 28 N HN 0.572 nan 8.380 nan 0.000 0.498 29 V N 1.490 121.283 119.914 -0.201 0.000 3.621 29 V HA 0.364 4.483 4.120 -0.002 0.000 0.285 29 V C 1.447 177.436 176.094 -0.174 0.000 1.346 29 V CA 0.629 62.746 62.300 -0.306 0.000 1.104 29 V CB -0.330 31.464 31.823 -0.048 0.000 0.913 29 V HN 0.818 nan 8.190 nan 0.000 0.432 30 G N 2.186 110.928 108.800 -0.098 0.000 2.531 30 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.274 30 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.274 30 G C 0.629 175.557 174.900 0.048 0.000 1.159 30 G CA 1.093 46.159 45.100 -0.058 0.000 0.969 30 G HN 1.516 nan 8.290 nan 0.000 0.554 31 T N -2.914 111.532 114.554 -0.181 0.000 3.266 31 T HA 0.531 4.880 4.350 -0.002 0.000 0.278 31 T C 0.374 174.970 174.700 -0.174 0.000 1.010 31 T CA 0.323 62.387 62.100 -0.060 0.000 0.909 31 T CB -0.031 68.751 68.868 -0.143 0.000 1.122 31 T HN 0.612 nan 8.240 nan 0.000 0.536 32 Y N 1.124 121.464 120.300 0.066 0.000 2.933 32 Y HA 0.538 5.087 4.550 -0.002 0.000 0.380 32 Y C 0.130 175.940 175.900 -0.148 0.000 1.056 32 Y CA -0.923 57.182 58.100 0.008 0.000 1.704 32 Y CB 0.114 38.617 38.460 0.072 0.000 1.558 32 Y HN 0.133 nan 8.280 nan 0.000 0.501 33 V N 1.212 121.013 119.914 -0.188 0.000 2.459 33 V HA 0.499 4.618 4.120 -0.002 0.000 0.295 33 V C -0.263 175.652 176.094 -0.299 0.000 1.029 33 V CA -0.738 61.271 62.300 -0.484 0.000 0.874 33 V CB 1.879 32.918 31.823 -1.308 0.000 0.985 33 V HN 0.404 nan 8.190 nan 0.000 0.438 34 S N 2.889 118.400 115.700 -0.315 0.000 2.536 34 S HA 0.737 5.206 4.470 -0.002 0.000 0.287 34 S C -1.530 172.807 174.600 -0.439 0.000 1.101 34 S CA -0.873 57.174 58.200 -0.255 0.000 0.950 34 S CB 1.333 64.447 63.200 -0.143 0.000 1.056 34 S HN 0.518 nan 8.310 nan 0.000 0.481 35 W N 1.323 122.487 121.300 -0.225 0.000 2.433 35 W HA 0.644 5.303 4.660 -0.002 0.000 0.315 35 W C -0.926 175.375 176.519 -0.364 0.000 1.087 35 W CA -0.530 56.750 57.345 -0.107 0.000 1.205 35 W CB 0.583 30.080 29.460 0.061 0.000 1.288 35 W HN 0.633 nan 8.180 nan 0.000 0.504 36 Y N 0.831 121.352 120.300 0.368 0.000 2.549 36 Y HA 0.422 4.971 4.550 -0.001 0.000 0.339 36 Y C -0.057 175.940 175.900 0.161 0.000 1.053 36 Y CA -1.567 56.659 58.100 0.211 0.000 1.105 36 Y CB 1.796 40.336 38.460 0.133 0.000 1.258 36 Y HN 0.335 nan 8.280 nan 0.000 0.478 37 Q N 2.174 122.057 119.800 0.137 0.000 2.330 37 Q HA 0.365 4.704 4.340 -0.002 0.000 0.269 37 Q C -1.571 174.384 176.000 -0.075 0.000 1.022 37 Q CA -0.865 54.861 55.803 -0.129 0.000 0.796 37 Q CB 1.703 30.326 28.738 -0.192 0.000 1.271 37 Q HN 0.790 nan 8.270 nan 0.000 0.450 38 Q N 4.051 123.784 119.800 -0.111 0.000 2.363 38 Q HA 0.352 4.691 4.340 -0.002 0.000 0.265 38 Q C -1.293 174.674 176.000 -0.054 0.000 1.032 38 Q CA -0.481 55.297 55.803 -0.041 0.000 0.746 38 Q CB 1.181 29.939 28.738 0.034 0.000 1.237 38 Q HN 0.498 nan 8.270 nan 0.000 0.475 39 K N 3.323 123.698 120.400 -0.041 0.000 2.109 39 K HA 0.434 4.754 4.320 -0.002 0.000 0.243 39 K C -2.443 174.154 176.600 -0.006 0.000 1.006 39 K CA -2.007 54.267 56.287 -0.021 0.000 0.917 39 K CB 0.568 33.060 32.500 -0.013 0.000 1.081 39 K HN 0.425 nan 8.250 nan 0.000 0.468 40 P HA -0.080 nan 4.420 nan 0.000 0.258 40 P C -0.959 176.343 177.300 0.004 0.000 1.187 40 P CA 0.771 63.877 63.100 0.010 0.000 0.767 40 P CB 0.252 31.960 31.700 0.013 0.000 0.770 41 E N 1.159 121.361 120.200 0.003 0.000 2.271 41 E HA -0.226 4.123 4.350 -0.002 0.000 0.223 41 E C -0.540 176.055 176.600 -0.009 0.000 1.223 41 E CA 1.099 57.498 56.400 -0.003 0.000 0.704 41 E CB -1.326 28.375 29.700 0.001 0.000 1.194 41 E HN 0.612 nan 8.360 nan 0.000 0.375 42 Q N -0.963 118.828 119.800 -0.014 0.000 2.462 42 Q HA 0.457 4.796 4.340 -0.002 0.000 0.285 42 Q C -0.422 175.561 176.000 -0.030 0.000 1.035 42 Q CA -0.494 55.298 55.803 -0.018 0.000 0.799 42 Q CB 1.795 30.526 28.738 -0.013 0.000 1.452 42 Q HN 0.217 nan 8.270 nan 0.000 0.404 43 S N 0.366 116.048 115.700 -0.031 0.000 2.601 43 S HA 0.543 5.012 4.470 -0.002 0.000 0.271 43 S C -2.359 172.217 174.600 -0.040 0.000 1.305 43 S CA -1.046 57.125 58.200 -0.049 0.000 1.022 43 S CB 0.525 63.701 63.200 -0.041 0.000 0.940 43 S HN 0.257 nan 8.310 nan 0.000 0.525 44 P HA 0.157 nan 4.420 nan 0.000 0.270 44 P C -0.678 176.652 177.300 0.050 0.000 1.221 44 P CA -0.224 62.866 63.100 -0.017 0.000 0.788 44 P CB 0.356 31.995 31.700 -0.103 0.000 0.904 45 K N 1.773 122.238 120.400 0.108 0.000 2.507 45 K HA 0.321 4.640 4.320 -0.002 0.000 0.251 45 K C -1.133 175.530 176.600 0.105 0.000 0.943 45 K CA -0.912 55.430 56.287 0.092 0.000 0.794 45 K CB 1.153 33.675 32.500 0.036 0.000 1.188 45 K HN 0.235 nan 8.250 nan 0.000 0.428 46 L N 4.292 125.542 121.223 0.045 0.000 2.485 46 L HA 0.016 4.355 4.340 -0.002 0.000 0.275 46 L C 0.127 176.928 176.870 -0.115 0.000 1.207 46 L CA 0.502 55.235 54.840 -0.179 0.000 0.855 46 L CB 0.549 42.351 42.059 -0.428 0.000 1.114 46 L HN 0.867 nan 8.230 nan 0.000 0.485 47 L N 4.778 125.924 121.223 -0.129 0.000 2.638 47 L HA 0.417 4.756 4.340 -0.002 0.000 0.195 47 L C -0.220 176.695 176.870 0.076 0.000 1.065 47 L CA 0.594 55.417 54.840 -0.029 0.000 0.859 47 L CB 0.318 42.361 42.059 -0.027 0.000 1.269 47 L HN 0.415 nan 8.230 nan 0.000 0.484 48 I N -0.198 120.436 120.570 0.107 0.000 2.569 48 I HA 0.290 4.459 4.170 -0.002 0.000 0.290 48 I C -1.167 175.027 176.117 0.129 0.000 1.088 48 I CA -0.704 60.688 61.300 0.153 0.000 1.047 48 I CB 1.574 39.738 38.000 0.274 0.000 1.237 48 I HN 0.101 nan 8.210 nan 0.000 0.421 49 Y N 1.158 121.481 120.300 0.039 0.000 2.570 49 Y HA 0.785 5.334 4.550 -0.001 0.000 0.345 49 Y C 0.792 176.732 175.900 0.066 0.000 1.014 49 Y CA -1.315 56.788 58.100 0.005 0.000 1.063 49 Y CB 1.431 39.874 38.460 -0.028 0.000 1.272 49 Y HN 0.818 nan 8.280 nan 0.000 0.477 50 G N 0.566 109.426 108.800 0.100 0.000 2.221 50 G HA2 0.044 4.003 3.960 -0.002 0.000 0.265 50 G HA3 0.044 4.003 3.960 -0.002 0.000 0.265 50 G C 0.983 175.880 174.900 -0.004 0.000 1.041 50 G CA 1.137 46.248 45.100 0.017 0.000 0.807 50 G HN 2.286 nan 8.290 nan 0.000 0.502 51 A N -2.398 120.464 122.820 0.071 0.000 4.411 51 A HA -0.181 4.138 4.320 -0.002 0.000 0.252 51 A C 2.359 180.061 177.584 0.197 0.000 0.659 51 A CA 3.506 55.676 52.037 0.222 0.000 1.147 51 A CB -1.794 17.414 19.000 0.346 0.000 1.142 51 A HN 2.436 nan 8.150 nan 0.000 0.682 52 S N -1.847 113.877 115.700 0.041 0.000 2.679 52 S HA 0.229 4.698 4.470 -0.002 0.000 0.258 52 S C 0.051 174.602 174.600 -0.081 0.000 1.068 52 S CA 0.230 58.434 58.200 0.007 0.000 1.115 52 S CB -0.023 63.174 63.200 -0.005 0.000 1.078 52 S HN 0.584 nan 8.310 nan 0.000 0.603 53 N N 2.987 121.542 118.700 -0.242 0.000 2.434 53 N HA 0.257 4.996 4.740 -0.002 0.000 0.272 53 N C -0.445 174.892 175.510 -0.288 0.000 1.040 53 N CA -0.252 52.566 53.050 -0.387 0.000 0.956 53 N CB 1.373 39.358 38.487 -0.837 0.000 1.108 53 N HN 0.399 nan 8.380 nan 0.000 0.481 54 R N 1.720 122.188 120.500 -0.053 0.000 2.615 54 R HA 0.098 4.437 4.340 -0.002 0.000 0.270 54 R C -0.429 176.043 176.300 0.285 0.000 1.081 54 R CA -0.169 55.991 56.100 0.100 0.000 1.154 54 R CB 0.465 30.820 30.300 0.092 0.000 1.063 54 R HN 0.464 nan 8.270 nan 0.000 0.519 55 Y N 0.401 120.795 120.300 0.156 0.000 2.684 55 Y HA 0.207 4.756 4.550 -0.002 0.000 0.373 55 Y C 0.228 176.192 175.900 0.106 0.000 1.291 55 Y CA -0.305 57.916 58.100 0.201 0.000 1.472 55 Y CB 0.791 39.338 38.460 0.145 0.000 1.618 55 Y HN 0.568 nan 8.280 nan 0.000 0.674 56 T N -0.106 114.195 114.554 -0.421 0.000 2.882 56 T HA 0.432 4.781 4.350 -0.002 0.000 0.287 56 T C 0.676 175.306 174.700 -0.117 0.000 0.992 56 T CA 0.363 62.279 62.100 -0.306 0.000 1.076 56 T CB 0.121 68.705 68.868 -0.474 0.000 0.961 56 T HN 1.109 nan 8.240 nan 0.000 0.490 57 G N 2.663 111.429 108.800 -0.057 0.000 2.189 57 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.267 57 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.267 57 G C 0.238 175.146 174.900 0.015 0.000 0.975 57 G CA 0.336 45.428 45.100 -0.013 0.000 0.644 57 G HN 0.979 nan 8.290 nan 0.000 0.537 58 V N 3.902 123.833 119.914 0.028 0.000 2.427 58 V HA 0.357 4.476 4.120 -0.002 0.000 0.268 58 V C -0.859 175.278 176.094 0.071 0.000 1.046 58 V CA -1.128 61.185 62.300 0.021 0.000 0.970 58 V CB 1.017 32.858 31.823 0.030 0.000 1.001 58 V HN 0.304 nan 8.190 nan 0.000 0.476 59 P HA 0.097 nan 4.420 nan 0.000 0.266 59 P C 0.140 177.573 177.300 0.222 0.000 1.195 59 P CA -0.185 63.016 63.100 0.169 0.000 0.768 59 P CB 0.944 32.769 31.700 0.208 0.000 0.838 60 D N 2.044 122.523 120.400 0.131 0.000 2.191 60 D HA -0.225 4.414 4.640 -0.002 0.000 0.195 60 D C 1.837 178.189 176.300 0.087 0.000 1.003 60 D CA 1.517 55.574 54.000 0.095 0.000 0.867 60 D CB -0.514 40.315 40.800 0.048 0.000 0.926 60 D HN 0.587 nan 8.370 nan 0.000 0.450 61 R N 0.055 120.598 120.500 0.072 0.000 2.397 61 R HA -0.083 4.256 4.340 -0.002 0.000 0.213 61 R C -0.349 175.810 176.300 -0.236 0.000 1.102 61 R CA 0.464 56.510 56.100 -0.090 0.000 1.040 61 R CB -0.535 29.670 30.300 -0.158 0.000 0.844 61 R HN 0.076 nan 8.270 nan 0.000 0.478 62 F N 1.236 121.168 119.950 -0.030 0.000 2.427 62 F HA 0.336 4.862 4.527 -0.001 0.000 0.348 62 F C -0.053 175.708 175.800 -0.065 0.000 1.125 62 F CA -0.543 57.423 58.000 -0.056 0.000 0.989 62 F CB 2.152 41.145 39.000 -0.012 0.000 1.165 62 F HN -0.028 nan 8.300 nan 0.000 0.442 63 T N -0.043 114.527 114.554 0.027 0.000 2.916 63 T HA 0.860 5.209 4.350 -0.002 0.000 0.305 63 T C -0.521 174.133 174.700 -0.077 0.000 1.119 63 T CA -1.047 61.047 62.100 -0.011 0.000 1.008 63 T CB 1.853 70.704 68.868 -0.030 0.000 1.129 63 T HN 0.804 nan 8.240 nan 0.000 0.480 64 G N 0.599 109.377 108.800 -0.037 0.000 2.591 64 G HA2 0.644 4.603 3.960 -0.002 0.000 0.306 64 G HA3 0.644 4.603 3.960 -0.002 0.000 0.306 64 G C -1.080 173.850 174.900 0.050 0.000 1.334 64 G CA -0.699 44.390 45.100 -0.018 0.000 0.981 64 G HN 0.820 nan 8.290 nan 0.000 0.491 65 S N -1.369 114.374 115.700 0.073 0.000 2.810 65 S HA 0.995 5.464 4.470 -0.002 0.000 0.315 65 S C 0.120 174.780 174.600 0.101 0.000 1.138 65 S CA 0.154 58.388 58.200 0.055 0.000 0.889 65 S CB 1.905 65.106 63.200 0.001 0.000 1.236 65 S HN 2.172 nan 8.310 nan 0.000 0.548 66 G N 0.342 109.132 108.800 -0.015 0.000 2.525 66 G HA2 0.331 4.290 3.960 -0.002 0.000 0.685 66 G HA3 0.331 4.290 3.960 -0.002 0.000 0.685 66 G C -1.263 173.439 174.900 -0.330 0.000 1.285 66 G CA -0.613 44.363 45.100 -0.206 0.000 0.849 66 G HN 0.879 nan 8.290 nan 0.000 0.653 67 S N -0.324 114.991 115.700 -0.641 0.000 2.535 67 S HA 0.855 5.324 4.470 -0.002 0.000 0.272 67 S C 0.383 174.678 174.600 -0.509 0.000 1.149 67 S CA 0.647 58.585 58.200 -0.436 0.000 0.888 67 S CB 1.549 64.629 63.200 -0.200 0.000 1.110 67 S HN 2.605 nan 8.310 nan 0.000 0.463 68 A N 1.671 124.374 122.820 -0.196 0.000 1.587 68 A HA 0.037 4.356 4.320 -0.002 0.000 0.218 68 A C 1.203 178.714 177.584 -0.121 0.000 1.194 68 A CA 1.593 53.594 52.037 -0.060 0.000 0.729 68 A CB -1.880 17.075 19.000 -0.076 0.000 1.169 68 A HN 1.705 nan 8.150 nan 0.000 0.234 69 T N 0.360 114.960 114.554 0.076 0.000 13.322 69 T HA -0.203 4.146 4.350 -0.002 0.000 0.409 69 T C 0.157 174.860 174.700 0.005 0.000 1.514 69 T CA 1.687 63.845 62.100 0.096 0.000 2.472 69 T CB -1.227 67.638 68.868 -0.006 0.000 2.688 69 T HN 1.015 nan 8.240 nan 0.000 0.470 70 D N 1.710 121.904 120.400 -0.343 0.000 2.359 70 D HA 0.595 5.234 4.640 -0.002 0.000 0.230 70 D C -0.754 175.208 176.300 -0.563 0.000 1.118 70 D CA 0.018 53.855 54.000 -0.271 0.000 0.844 70 D CB 0.307 41.012 40.800 -0.158 0.000 1.059 70 D HN 0.195 nan 8.370 nan 0.000 0.493 71 F N 0.761 120.778 119.950 0.111 0.000 2.561 71 F HA 0.631 5.157 4.527 -0.001 0.000 0.321 71 F C 0.777 176.785 175.800 0.348 0.000 1.065 71 F CA -0.827 57.302 58.000 0.216 0.000 0.934 71 F CB 2.016 41.137 39.000 0.202 0.000 1.215 71 F HN 0.112 nan 8.300 nan 0.000 0.471 72 T N 0.073 114.939 114.554 0.521 0.000 2.812 72 T HA 0.780 5.129 4.350 -0.002 0.000 0.294 72 T C -1.704 172.926 174.700 -0.117 0.000 1.159 72 T CA -0.866 61.388 62.100 0.257 0.000 1.008 72 T CB 2.020 70.928 68.868 0.068 0.000 1.289 72 T HN 0.777 nan 8.240 nan 0.000 0.514 73 L N 0.703 121.622 121.223 -0.506 0.000 2.482 73 L HA 0.736 5.075 4.340 -0.002 0.000 0.263 73 L C -1.765 174.836 176.870 -0.447 0.000 0.957 73 L CA -0.868 53.501 54.840 -0.786 0.000 0.836 73 L CB 2.181 43.285 42.059 -1.591 0.000 1.324 73 L HN 0.792 nan 8.230 nan 0.000 0.406 74 K N 4.500 124.699 120.400 -0.336 0.000 2.350 74 K HA 0.738 5.057 4.320 -0.002 0.000 0.241 74 K C -1.178 175.211 176.600 -0.352 0.000 0.994 74 K CA -0.350 55.768 56.287 -0.282 0.000 0.839 74 K CB 2.433 34.817 32.500 -0.193 0.000 1.244 74 K HN 0.474 nan 8.250 nan 0.000 0.443 75 I N 1.622 121.977 120.570 -0.358 0.000 2.529 75 I HA 0.080 4.249 4.170 -0.002 0.000 0.284 75 I C 0.712 176.660 176.117 -0.282 0.000 1.088 75 I CA -0.421 60.607 61.300 -0.453 0.000 1.062 75 I CB 2.083 39.775 38.000 -0.513 0.000 1.218 75 I HN 0.801 nan 8.210 nan 0.000 0.442 76 S N 3.549 119.110 115.700 -0.231 0.000 2.356 76 S HA -0.067 4.402 4.470 -0.002 0.000 0.223 76 S C 0.810 175.330 174.600 -0.133 0.000 1.032 76 S CA 0.872 58.982 58.200 -0.149 0.000 1.005 76 S CB -0.165 62.968 63.200 -0.111 0.000 0.867 76 S HN 0.687 nan 8.310 nan 0.000 0.449 77 S N 1.194 116.807 115.700 -0.145 0.000 2.733 77 S HA 0.646 5.115 4.470 -0.002 0.000 0.294 77 S C -0.712 173.811 174.600 -0.129 0.000 1.149 77 S CA -1.019 57.114 58.200 -0.111 0.000 1.034 77 S CB 1.600 64.755 63.200 -0.075 0.000 1.015 77 S HN 0.264 nan 8.310 nan 0.000 0.486 78 V N 2.912 122.757 119.914 -0.115 0.000 2.572 78 V HA 0.366 4.485 4.120 -0.002 0.000 0.291 78 V C 0.221 176.284 176.094 -0.051 0.000 1.039 78 V CA -0.122 62.118 62.300 -0.100 0.000 1.055 78 V CB 0.446 32.223 31.823 -0.076 0.000 0.969 78 V HN 0.872 nan 8.190 nan 0.000 0.482 79 Q N 2.229 122.016 119.800 -0.022 0.000 2.306 79 Q HA 0.736 5.075 4.340 -0.002 0.000 0.269 79 Q C 1.048 177.059 176.000 0.019 0.000 1.053 79 Q CA 0.080 55.884 55.803 0.002 0.000 0.879 79 Q CB 1.647 30.396 28.738 0.019 0.000 1.344 79 Q HN 0.738 nan 8.270 nan 0.000 0.464 80 A N 0.858 123.685 122.820 0.010 0.000 1.940 80 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 80 A C 1.306 178.908 177.584 0.031 0.000 1.176 80 A CA 1.961 54.002 52.037 0.007 0.000 0.631 80 A CB -0.472 18.522 19.000 -0.010 0.000 0.814 80 A HN 0.833 nan 8.150 nan 0.000 0.446 81 E N 0.142 120.370 120.200 0.046 0.000 2.338 81 E HA -0.122 4.227 4.350 -0.002 0.000 0.197 81 E C 0.088 176.759 176.600 0.118 0.000 1.007 81 E CA 0.722 57.162 56.400 0.068 0.000 0.849 81 E CB -0.131 29.611 29.700 0.071 0.000 0.774 81 E HN 0.485 nan 8.360 nan 0.000 0.506 82 D N 1.082 121.569 120.400 0.146 0.000 2.504 82 D HA 0.023 4.662 4.640 -0.002 0.000 0.243 82 D C -0.427 176.027 176.300 0.257 0.000 1.203 82 D CA 0.155 54.305 54.000 0.251 0.000 0.847 82 D CB -0.128 40.791 40.800 0.200 0.000 0.973 82 D HN 0.057 nan 8.370 nan 0.000 0.490 83 L N 0.703 122.026 121.223 0.166 0.000 2.257 83 L HA 0.590 4.929 4.340 -0.002 0.000 0.290 83 L C -0.437 176.499 176.870 0.110 0.000 1.044 83 L CA -0.114 54.812 54.840 0.142 0.000 0.810 83 L CB 0.823 42.923 42.059 0.069 0.000 1.193 83 L HN 0.041 nan 8.230 nan 0.000 0.425 84 A N 3.448 126.347 122.820 0.131 0.000 2.402 84 A HA 0.371 4.690 4.320 -0.002 0.000 0.295 84 A C -1.595 175.970 177.584 -0.030 0.000 1.001 84 A CA -0.818 51.212 52.037 -0.010 0.000 0.592 84 A CB -0.117 18.795 19.000 -0.147 0.000 1.404 84 A HN 0.599 nan 8.150 nan 0.000 0.493 85 D N -0.356 119.992 120.400 -0.087 0.000 2.255 85 D HA 0.582 5.221 4.640 -0.002 0.000 0.249 85 D C -1.327 174.856 176.300 -0.194 0.000 1.078 85 D CA 0.897 54.874 54.000 -0.037 0.000 0.896 85 D CB 0.549 41.348 40.800 -0.003 0.000 1.194 85 D HN 0.353 nan 8.370 nan 0.000 0.429 86 Y N 1.081 121.406 120.300 0.042 0.000 2.326 86 Y HA 0.365 4.915 4.550 -0.001 0.000 0.331 86 Y C -0.120 175.845 175.900 0.108 0.000 0.962 86 Y CA -0.745 57.465 58.100 0.184 0.000 1.167 86 Y CB 0.988 39.600 38.460 0.253 0.000 1.148 86 Y HN 0.466 nan 8.280 nan 0.000 0.463 87 H N 1.063 120.363 119.070 0.384 0.000 2.630 87 H HA 0.803 5.358 4.556 -0.002 0.000 0.343 87 H C -0.453 175.097 175.328 0.369 0.000 1.232 87 H CA -0.814 55.433 56.048 0.332 0.000 1.294 87 H CB 1.376 31.267 29.762 0.216 0.000 1.746 87 H HN 0.769 nan 8.280 nan 0.000 0.593 88 C N -0.691 118.831 119.300 0.369 0.000 3.239 88 C HA 0.975 5.434 4.460 -0.002 0.000 0.317 88 C C -0.028 174.998 174.990 0.060 0.000 1.310 88 C CA -0.510 58.484 59.018 -0.041 0.000 1.371 88 C CB 1.082 28.398 27.740 -0.706 0.000 1.714 88 C HN 1.072 nan 8.230 nan 0.000 0.473 89 G N 1.266 109.951 108.800 -0.192 0.000 2.703 89 G HA2 0.659 4.618 3.960 -0.002 0.000 0.294 89 G HA3 0.659 4.618 3.960 -0.002 0.000 0.294 89 G C -1.755 172.907 174.900 -0.397 0.000 1.451 89 G CA -0.576 44.243 45.100 -0.469 0.000 0.869 89 G HN 1.158 nan 8.290 nan 0.000 0.516 90 Q N -0.834 118.755 119.800 -0.351 0.000 2.245 90 Q HA 0.700 5.039 4.340 -0.002 0.000 0.256 90 Q C -0.362 175.542 176.000 -0.160 0.000 0.942 90 Q CA -0.761 54.911 55.803 -0.218 0.000 0.896 90 Q CB 1.795 30.451 28.738 -0.137 0.000 1.272 90 Q HN 0.263 nan 8.270 nan 0.000 0.442 91 T N 1.302 115.820 114.554 -0.059 0.000 3.393 91 T HA 0.158 4.507 4.350 -0.002 0.000 0.255 91 T C -0.698 173.943 174.700 -0.098 0.000 1.008 91 T CA -0.269 61.781 62.100 -0.084 0.000 1.053 91 T CB -0.430 68.399 68.868 -0.065 0.000 1.120 91 T HN 0.645 nan 8.240 nan 0.000 0.538 92 Y N 1.419 121.619 120.300 -0.167 0.000 2.382 92 Y HA 0.346 4.895 4.550 -0.002 0.000 0.263 92 Y C 1.860 177.648 175.900 -0.187 0.000 1.103 92 Y CA 0.576 58.560 58.100 -0.193 0.000 1.223 92 Y CB -0.190 38.263 38.460 -0.012 0.000 1.124 92 Y HN 0.208 nan 8.280 nan 0.000 0.501 93 S N -0.769 114.877 115.700 -0.091 0.000 2.371 93 S HA 0.083 4.552 4.470 -0.002 0.000 0.159 93 S C -0.980 173.478 174.600 -0.237 0.000 1.281 93 S CA -0.087 57.997 58.200 -0.194 0.000 2.161 93 S CB -0.558 62.710 63.200 0.112 0.000 0.406 93 S HN 0.205 nan 8.310 nan 0.000 0.374 94 Y N 2.178 122.436 120.300 -0.070 0.000 2.313 94 Y HA 0.364 4.913 4.550 -0.002 0.000 0.332 94 Y C -2.360 173.490 175.900 -0.083 0.000 1.071 94 Y CA -2.404 55.652 58.100 -0.073 0.000 1.169 94 Y CB -0.234 38.196 38.460 -0.050 0.000 1.192 94 Y HN 0.271 nan 8.280 nan 0.000 0.487 95 P HA 0.006 nan 4.420 nan 0.000 0.260 95 P C -0.706 176.533 177.300 -0.102 0.000 1.185 95 P CA 0.355 63.389 63.100 -0.111 0.000 0.763 95 P CB 0.258 31.885 31.700 -0.122 0.000 0.776 96 T N 1.105 115.546 114.554 -0.190 0.000 2.879 96 T HA 0.592 4.941 4.350 -0.002 0.000 0.290 96 T C -0.470 174.091 174.700 -0.231 0.000 0.993 96 T CA -0.687 61.348 62.100 -0.108 0.000 0.975 96 T CB 0.540 69.393 68.868 -0.025 0.000 0.981 96 T HN -0.053 nan 8.240 nan 0.000 0.439 97 F N 1.177 121.112 119.950 -0.025 0.000 2.380 97 F HA 0.679 5.205 4.527 -0.001 0.000 0.319 97 F C 1.558 177.369 175.800 0.017 0.000 1.113 97 F CA -0.041 57.949 58.000 -0.017 0.000 1.056 97 F CB 0.895 39.872 39.000 -0.039 0.000 1.289 97 F HN 0.936 nan 8.300 nan 0.000 0.515 98 G N -0.216 108.748 108.800 0.273 0.000 2.494 98 G HA2 0.384 4.343 3.960 -0.002 0.000 0.270 98 G HA3 0.384 4.343 3.960 -0.002 0.000 0.270 98 G C 0.860 175.882 174.900 0.203 0.000 1.423 98 G CA -0.205 44.996 45.100 0.169 0.000 1.055 98 G HN 0.866 nan 8.290 nan 0.000 0.536 99 G N -1.785 107.095 108.800 0.133 0.000 3.088 99 G HA2 0.498 4.457 3.960 -0.002 0.000 0.217 99 G HA3 0.498 4.457 3.960 -0.002 0.000 0.217 99 G C 0.866 175.788 174.900 0.036 0.000 1.159 99 G CA 0.864 46.025 45.100 0.103 0.000 0.760 99 G HN 1.921 nan 8.290 nan 0.000 0.550 100 G N -0.791 107.985 108.800 -0.040 0.000 2.981 100 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.686 100 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.686 100 G C -0.430 174.425 174.900 -0.075 0.000 1.068 100 G CA -0.181 44.731 45.100 -0.313 0.000 0.806 100 G HN 0.464 nan 8.290 nan 0.000 0.568 101 T N 2.853 117.419 114.554 0.021 0.000 2.772 101 T HA 0.460 4.809 4.350 -0.002 0.000 0.288 101 T C 0.495 175.284 174.700 0.147 0.000 0.994 101 T CA -0.464 61.699 62.100 0.105 0.000 0.951 101 T CB 0.991 69.955 68.868 0.160 0.000 0.933 101 T HN 0.683 nan 8.240 nan 0.000 0.447 102 K N 4.158 124.621 120.400 0.105 0.000 2.285 102 K HA 0.403 4.722 4.320 -0.002 0.000 0.286 102 K C -0.818 175.876 176.600 0.156 0.000 1.072 102 K CA -0.679 55.686 56.287 0.130 0.000 0.913 102 K CB 0.352 32.904 32.500 0.087 0.000 1.067 102 K HN 0.321 nan 8.250 nan 0.000 0.479 103 L N 4.739 126.095 121.223 0.222 0.000 2.276 103 L HA 0.483 4.822 4.340 -0.002 0.000 0.286 103 L C -0.964 176.007 176.870 0.168 0.000 1.024 103 L CA 0.017 54.966 54.840 0.181 0.000 0.826 103 L CB 1.064 43.234 42.059 0.184 0.000 1.211 103 L HN 0.734 nan 8.230 nan 0.000 0.422 104 A N 5.071 127.978 122.820 0.145 0.000 2.320 104 A HA 0.788 5.107 4.320 -0.002 0.000 0.334 104 A C -0.677 176.989 177.584 0.137 0.000 1.147 104 A CA -0.636 51.496 52.037 0.158 0.000 0.820 104 A CB 0.644 19.781 19.000 0.228 0.000 1.218 104 A HN 0.600 nan 8.150 nan 0.000 0.482 105 I N 1.190 121.828 120.570 0.112 0.000 2.371 105 I HA 0.237 4.406 4.170 -0.002 0.000 0.290 105 I C 0.714 176.869 176.117 0.063 0.000 1.028 105 I CA 0.027 61.363 61.300 0.060 0.000 1.345 105 I CB 1.071 39.070 38.000 -0.002 0.000 1.407 105 I HN 0.606 nan 8.210 nan 0.000 0.501 106 K N 7.667 128.092 120.400 0.042 0.000 2.250 106 K HA 0.336 4.655 4.320 -0.002 0.000 0.285 106 K C 0.026 176.539 176.600 -0.144 0.000 1.097 106 K CA -0.457 55.848 56.287 0.030 0.000 0.913 106 K CB 0.370 32.918 32.500 0.080 0.000 1.179 106 K HN 0.757 nan 8.250 nan 0.000 0.462 107 R N 2.143 122.369 120.500 -0.457 0.000 2.867 107 R HA 0.684 5.023 4.340 -0.002 0.000 0.227 107 R C -0.574 175.530 176.300 -0.326 0.000 1.372 107 R CA -1.015 54.842 56.100 -0.405 0.000 1.083 107 R CB 0.494 30.505 30.300 -0.482 0.000 1.596 107 R HN 0.344 nan 8.270 nan 0.000 0.522 108 A N 0.388 123.106 122.820 -0.170 0.000 2.252 108 A HA 0.318 4.637 4.320 -0.002 0.000 0.305 108 A C -0.758 176.894 177.584 0.114 0.000 1.097 108 A CA -0.750 51.285 52.037 -0.004 0.000 0.849 108 A CB 0.191 19.200 19.000 0.014 0.000 1.142 108 A HN 0.729 nan 8.150 nan 0.000 0.499 109 D N 0.181 120.702 120.400 0.202 0.000 2.449 109 D HA 0.428 5.067 4.640 -0.002 0.000 0.236 109 D C -0.038 176.412 176.300 0.250 0.000 1.149 109 D CA 1.604 55.780 54.000 0.294 0.000 0.878 109 D CB 0.802 41.733 40.800 0.219 0.000 1.198 109 D HN 0.797 nan 8.370 nan 0.000 0.446 110 A N 1.002 124.019 122.820 0.329 0.000 2.485 110 A HA 0.619 4.938 4.320 -0.002 0.000 0.285 110 A C -0.552 177.153 177.584 0.201 0.000 1.045 110 A CA -0.642 51.534 52.037 0.230 0.000 0.792 110 A CB 1.103 20.226 19.000 0.205 0.000 1.307 110 A HN 0.535 nan 8.150 nan 0.000 0.406 111 A N 4.570 127.463 122.820 0.121 0.000 2.388 111 A HA 0.737 5.056 4.320 -0.002 0.000 0.257 111 A C -1.862 175.720 177.584 -0.004 0.000 1.095 111 A CA -1.181 50.863 52.037 0.011 0.000 0.791 111 A CB -0.309 18.724 19.000 0.054 0.000 1.029 111 A HN 0.628 nan 8.150 nan 0.000 0.489 112 P HA 0.171 nan 4.420 nan 0.000 0.271 112 P C -0.464 176.859 177.300 0.039 0.000 1.244 112 P CA 0.106 63.238 63.100 0.052 0.000 0.793 112 P CB 0.493 32.124 31.700 -0.116 0.000 0.984 113 T N 0.552 115.154 114.554 0.081 0.000 2.991 113 T HA 0.303 4.652 4.350 -0.002 0.000 0.347 113 T C -0.003 174.740 174.700 0.072 0.000 1.122 113 T CA -0.415 61.719 62.100 0.057 0.000 1.062 113 T CB 0.206 69.110 68.868 0.059 0.000 1.043 113 T HN 0.071 nan 8.240 nan 0.000 0.491 114 V N 3.275 123.209 119.914 0.035 0.000 2.732 114 V HA 0.655 4.774 4.120 -0.002 0.000 0.297 114 V C 0.316 176.432 176.094 0.037 0.000 1.060 114 V CA -0.608 61.712 62.300 0.033 0.000 1.038 114 V CB 1.313 33.114 31.823 -0.038 0.000 1.003 114 V HN 1.000 nan 8.190 nan 0.000 0.481 115 S N 4.197 119.938 115.700 0.069 0.000 2.614 115 S HA 0.482 4.951 4.470 -0.002 0.000 0.259 115 S C -0.926 173.610 174.600 -0.107 0.000 1.118 115 S CA -0.449 57.734 58.200 -0.029 0.000 1.065 115 S CB 0.813 64.051 63.200 0.063 0.000 1.121 115 S HN 0.684 nan 8.310 nan 0.000 0.458 116 I N 3.510 123.969 120.570 -0.185 0.000 2.365 116 I HA 0.606 4.775 4.170 -0.002 0.000 0.291 116 I C -1.494 174.454 176.117 -0.282 0.000 1.004 116 I CA -0.844 60.422 61.300 -0.057 0.000 1.311 116 I CB 0.376 38.461 38.000 0.140 0.000 1.401 116 I HN 0.591 nan 8.210 nan 0.000 0.491 117 F N 7.756 127.737 119.950 0.051 0.000 2.469 117 F HA 0.561 5.088 4.527 -0.001 0.000 0.332 117 F C -2.186 173.494 175.800 -0.200 0.000 1.103 117 F CA -2.574 55.384 58.000 -0.069 0.000 0.979 117 F CB 0.933 39.905 39.000 -0.046 0.000 1.137 117 F HN 0.308 nan 8.300 nan 0.000 0.463 118 P HA 0.154 nan 4.420 nan 0.000 0.275 118 P C -2.488 174.650 177.300 -0.269 0.000 1.228 118 P CA -1.213 61.528 63.100 -0.599 0.000 0.786 118 P CB 0.083 31.319 31.700 -0.773 0.000 0.927 119 P HA -0.011 nan 4.420 nan 0.000 0.266 119 P C -0.251 176.917 177.300 -0.220 0.000 1.215 119 P CA 0.182 63.092 63.100 -0.316 0.000 0.763 119 P CB 0.154 31.511 31.700 -0.571 0.000 0.806 120 S N 2.213 117.827 115.700 -0.144 0.000 2.561 120 S HA -0.048 4.421 4.470 -0.002 0.000 0.294 120 S C 1.705 176.256 174.600 -0.083 0.000 1.294 120 S CA 0.135 58.279 58.200 -0.093 0.000 1.055 120 S CB -0.134 63.022 63.200 -0.074 0.000 0.819 120 S HN 0.597 nan 8.310 nan 0.000 0.503 121 S N 2.804 118.473 115.700 -0.051 0.000 2.359 121 S HA -0.298 4.171 4.470 -0.002 0.000 0.222 121 S C 1.426 176.008 174.600 -0.031 0.000 1.038 121 S CA 1.581 59.762 58.200 -0.031 0.000 1.051 121 S CB -1.105 62.085 63.200 -0.016 0.000 0.944 121 S HN 0.869 nan 8.310 nan 0.000 0.433 122 E N 1.525 121.706 120.200 -0.031 0.000 2.097 122 E HA -0.213 4.136 4.350 -0.002 0.000 0.196 122 E C 2.320 178.899 176.600 -0.035 0.000 1.000 122 E CA 1.392 57.775 56.400 -0.027 0.000 0.804 122 E CB -0.427 29.258 29.700 -0.026 0.000 0.740 122 E HN 0.765 nan 8.360 nan 0.000 0.454 123 Q N 0.320 120.089 119.800 -0.051 0.000 2.096 123 Q HA -0.226 4.113 4.340 -0.002 0.000 0.204 123 Q C 1.907 177.872 176.000 -0.058 0.000 0.982 123 Q CA 1.148 56.914 55.803 -0.061 0.000 0.850 123 Q CB -0.013 28.672 28.738 -0.089 0.000 0.901 123 Q HN 0.217 nan 8.270 nan 0.000 0.422 124 L N 0.139 121.326 121.223 -0.060 0.000 1.970 124 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 124 L C 2.511 179.374 176.870 -0.013 0.000 1.071 124 L CA 2.202 57.020 54.840 -0.036 0.000 0.751 124 L CB -1.253 40.800 42.059 -0.011 0.000 0.889 124 L HN 0.204 nan 8.230 nan 0.000 0.432 125 T N -0.273 114.275 114.554 -0.010 0.000 2.721 125 T HA -0.264 4.085 4.350 -0.002 0.000 0.268 125 T C 1.765 176.461 174.700 -0.008 0.000 1.038 125 T CA 1.407 63.505 62.100 -0.004 0.000 1.145 125 T CB -0.513 68.352 68.868 -0.006 0.000 0.858 125 T HN 0.431 nan 8.240 nan 0.000 0.459 126 A N 0.184 122.995 122.820 -0.016 0.000 2.248 126 A HA 0.410 4.729 4.320 -0.002 0.000 0.210 126 A C 2.150 179.725 177.584 -0.015 0.000 1.174 126 A CA 1.426 53.453 52.037 -0.017 0.000 0.750 126 A CB -0.960 18.025 19.000 -0.024 0.000 0.780 126 A HN 0.775 nan 8.150 nan 0.000 0.478 127 G N -2.212 106.581 108.800 -0.012 0.000 2.399 127 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.216 127 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.216 127 G C 0.959 175.852 174.900 -0.011 0.000 1.096 127 G CA 0.248 45.344 45.100 -0.006 0.000 0.650 127 G HN 1.430 nan 8.290 nan 0.000 0.512 128 G N -0.307 108.475 108.800 -0.030 0.000 2.510 128 G HA2 0.790 4.749 3.960 -0.002 0.000 0.280 128 G HA3 0.790 4.749 3.960 -0.002 0.000 0.280 128 G C -0.047 174.802 174.900 -0.085 0.000 1.386 128 G CA 0.599 45.671 45.100 -0.046 0.000 1.047 128 G HN 1.955 nan 8.290 nan 0.000 0.527 129 A N -0.980 121.762 122.820 -0.130 0.000 2.498 129 A HA 0.576 4.895 4.320 -0.002 0.000 0.305 129 A C -0.614 176.804 177.584 -0.276 0.000 1.031 129 A CA -0.380 51.505 52.037 -0.254 0.000 0.998 129 A CB 0.597 19.397 19.000 -0.334 0.000 1.429 129 A HN 0.903 nan 8.150 nan 0.000 0.387 130 S N 0.978 116.517 115.700 -0.268 0.000 2.478 130 S HA 0.612 5.082 4.470 -0.002 0.000 0.312 130 S C -0.192 174.269 174.600 -0.231 0.000 1.094 130 S CA -0.572 57.489 58.200 -0.231 0.000 1.081 130 S CB 1.644 64.748 63.200 -0.159 0.000 1.007 130 S HN 0.830 nan 8.310 nan 0.000 0.475 131 V N 4.215 123.992 119.914 -0.228 0.000 2.383 131 V HA 0.380 4.499 4.120 -0.002 0.000 0.275 131 V C 0.112 176.215 176.094 0.015 0.000 1.036 131 V CA -0.476 61.784 62.300 -0.066 0.000 0.889 131 V CB 1.176 33.005 31.823 0.010 0.000 0.985 131 V HN 0.671 nan 8.190 nan 0.000 0.459 132 V N 4.005 124.001 119.914 0.135 0.000 2.834 132 V HA 0.612 4.731 4.120 -0.002 0.000 0.313 132 V C -0.059 176.181 176.094 0.243 0.000 1.060 132 V CA -0.445 61.912 62.300 0.095 0.000 0.989 132 V CB 1.910 33.637 31.823 -0.160 0.000 1.041 132 V HN 1.064 nan 8.190 nan 0.000 0.459 133 c N 4.144 122.763 118.600 0.032 0.000 2.817 133 c HA 0.631 5.200 4.570 -0.002 0.000 0.385 133 c C -1.344 172.667 174.090 -0.132 0.000 1.050 133 c CA -0.813 55.509 56.329 -0.011 0.000 1.245 133 c CB -0.390 42.067 42.510 -0.088 0.000 1.706 133 c HN 0.587 nan 8.230 nan 0.000 0.488 134 F N 5.753 125.809 119.950 0.176 0.000 2.404 134 F HA 0.683 5.208 4.527 -0.002 0.000 0.339 134 F C 0.305 176.139 175.800 0.056 0.000 1.105 134 F CA -1.047 57.023 58.000 0.118 0.000 1.087 134 F CB 1.466 40.571 39.000 0.175 0.000 1.143 134 F HN 0.356 nan 8.300 nan 0.000 0.491 135 L N 3.990 125.361 121.223 0.247 0.000 2.337 135 L HA 0.383 4.722 4.340 -0.002 0.000 0.269 135 L C -0.569 176.486 176.870 0.308 0.000 1.018 135 L CA -0.258 54.693 54.840 0.186 0.000 0.876 135 L CB 0.388 42.478 42.059 0.052 0.000 1.236 135 L HN 0.678 nan 8.230 nan 0.000 0.436 136 N N 3.145 121.983 118.700 0.230 0.000 2.472 136 N HA 0.324 5.063 4.740 -0.002 0.000 0.289 136 N C -0.064 175.529 175.510 0.139 0.000 1.156 136 N CA -0.809 52.327 53.050 0.143 0.000 0.940 136 N CB 0.912 39.433 38.487 0.057 0.000 1.200 136 N HN 0.410 nan 8.380 nan 0.000 0.511 137 N N 1.011 119.718 118.700 0.010 0.000 2.686 137 N HA -0.201 4.538 4.740 -0.002 0.000 0.261 137 N C -1.267 174.289 175.510 0.077 0.000 1.001 137 N CA 0.975 54.021 53.050 -0.007 0.000 0.764 137 N CB -1.252 37.245 38.487 0.018 0.000 0.898 137 N HN 0.371 nan 8.380 nan 0.000 0.544 138 F N -1.208 118.795 119.950 0.087 0.000 2.613 138 F HA 0.853 5.379 4.527 -0.002 0.000 0.342 138 F C -0.432 175.547 175.800 0.298 0.000 1.066 138 F CA -1.425 56.605 58.000 0.050 0.000 1.002 138 F CB 1.174 40.026 39.000 -0.247 0.000 1.319 138 F HN 0.022 nan 8.300 nan 0.000 0.495 139 Y N 1.026 121.625 120.300 0.499 0.000 2.465 139 Y HA 0.421 4.970 4.550 -0.002 0.000 0.323 139 Y C -3.077 173.157 175.900 0.556 0.000 1.191 139 Y CA -2.159 56.250 58.100 0.515 0.000 1.082 139 Y CB 2.031 40.690 38.460 0.331 0.000 1.334 139 Y HN 0.562 nan 8.280 nan 0.000 0.449 140 P HA 0.131 nan 4.420 nan 0.000 0.274 140 P C -0.380 176.871 177.300 -0.081 0.000 1.256 140 P CA -0.108 62.599 63.100 -0.655 0.000 0.795 140 P CB 1.318 32.729 31.700 -0.482 0.000 1.038 141 K N -0.353 119.788 120.400 -0.431 0.000 2.127 141 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 141 K C 0.514 177.230 176.600 0.194 0.000 1.047 141 K CA 1.421 57.522 56.287 -0.310 0.000 0.927 141 K CB -1.088 30.952 32.500 -0.766 0.000 0.716 141 K HN 0.464 nan 8.250 nan 0.000 0.450 142 D N 1.233 121.645 120.400 0.020 0.000 2.368 142 D HA 0.044 4.683 4.640 -0.002 0.000 0.268 142 D C -0.150 176.220 176.300 0.117 0.000 1.298 142 D CA 0.621 54.648 54.000 0.045 0.000 0.938 142 D CB 0.183 40.940 40.800 -0.071 0.000 1.101 142 D HN 0.172 nan 8.370 nan 0.000 0.509 143 I N 2.006 122.718 120.570 0.236 0.000 2.894 143 I HA 0.240 4.409 4.170 -0.002 0.000 0.302 143 I C -1.317 174.876 176.117 0.126 0.000 1.188 143 I CA -0.913 60.438 61.300 0.085 0.000 1.014 143 I CB 2.635 40.491 38.000 -0.239 0.000 1.242 143 I HN 0.054 nan 8.210 nan 0.000 0.430 144 N N 4.794 123.501 118.700 0.012 0.000 2.448 144 N HA 0.523 5.262 4.740 -0.002 0.000 0.279 144 N C -1.876 173.603 175.510 -0.052 0.000 1.025 144 N CA -0.351 52.712 53.050 0.023 0.000 0.898 144 N CB 1.865 40.358 38.487 0.011 0.000 1.303 144 N HN 0.243 nan 8.380 nan 0.000 0.495 145 V N 3.385 123.264 119.914 -0.059 0.000 2.483 145 V HA 0.473 4.592 4.120 -0.002 0.000 0.295 145 V C -0.143 175.880 176.094 -0.118 0.000 1.035 145 V CA -0.619 61.590 62.300 -0.153 0.000 0.896 145 V CB 1.498 33.191 31.823 -0.216 0.000 0.986 145 V HN 0.605 nan 8.190 nan 0.000 0.447 146 K N 3.915 124.206 120.400 -0.181 0.000 2.507 146 K HA 0.383 4.702 4.320 -0.002 0.000 0.252 146 K C -1.599 174.917 176.600 -0.140 0.000 0.943 146 K CA -0.558 55.674 56.287 -0.091 0.000 0.808 146 K CB 1.280 33.751 32.500 -0.048 0.000 1.142 146 K HN 0.617 nan 8.250 nan 0.000 0.426 147 W N 3.096 124.384 121.300 -0.021 0.000 2.313 147 W HA 0.349 5.009 4.660 -0.001 0.000 0.328 147 W C 0.076 176.560 176.519 -0.058 0.000 1.197 147 W CA -0.376 56.952 57.345 -0.028 0.000 1.235 147 W CB 1.065 30.520 29.460 -0.010 0.000 1.158 147 W HN 0.213 nan 8.180 nan 0.000 0.578 148 K N 4.508 125.024 120.400 0.195 0.000 2.740 148 K HA 0.227 4.546 4.320 -0.002 0.000 0.246 148 K C -0.861 175.691 176.600 -0.079 0.000 1.021 148 K CA -0.606 55.699 56.287 0.029 0.000 1.021 148 K CB 0.837 33.326 32.500 -0.018 0.000 1.233 148 K HN 0.479 nan 8.250 nan 0.000 0.497 149 I N -0.209 120.249 120.570 -0.187 0.000 2.379 149 I HA 0.250 4.419 4.170 -0.002 0.000 0.290 149 I C -0.632 175.259 176.117 -0.377 0.000 1.063 149 I CA -0.064 60.944 61.300 -0.486 0.000 1.351 149 I CB 0.329 37.938 38.000 -0.653 0.000 1.410 149 I HN 0.529 nan 8.210 nan 0.000 0.505 150 D N 5.327 125.527 120.400 -0.334 0.000 2.699 150 D HA -0.163 4.476 4.640 -0.002 0.000 0.239 150 D C 1.173 177.409 176.300 -0.106 0.000 1.136 150 D CA 1.684 55.586 54.000 -0.164 0.000 0.668 150 D CB -1.055 39.715 40.800 -0.050 0.000 1.060 150 D HN 1.245 nan 8.370 nan 0.000 0.429 151 G N -1.525 107.212 108.800 -0.104 0.000 2.396 151 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.242 151 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.242 151 G C 0.598 175.464 174.900 -0.058 0.000 1.069 151 G CA 0.550 45.609 45.100 -0.068 0.000 0.633 151 G HN 0.663 nan 8.290 nan 0.000 0.517 152 S N 1.047 116.705 115.700 -0.069 0.000 2.537 152 S HA 0.475 4.944 4.470 -0.002 0.000 0.275 152 S C 0.150 174.721 174.600 -0.048 0.000 1.272 152 S CA -0.354 57.814 58.200 -0.054 0.000 1.050 152 S CB 1.741 64.908 63.200 -0.054 0.000 0.961 152 S HN 0.497 nan 8.310 nan 0.000 0.496 153 E N 2.053 122.241 120.200 -0.020 0.000 2.344 153 E HA 0.066 4.415 4.350 -0.002 0.000 0.270 153 E C -0.342 176.265 176.600 0.011 0.000 1.021 153 E CA -0.275 56.130 56.400 0.009 0.000 0.887 153 E CB 0.455 30.163 29.700 0.014 0.000 0.997 153 E HN 0.201 nan 8.360 nan 0.000 0.429 154 R N 3.502 124.029 120.500 0.045 0.000 2.288 154 R HA 0.141 4.480 4.340 -0.002 0.000 0.326 154 R C -0.267 176.072 176.300 0.065 0.000 0.959 154 R CA -0.068 56.046 56.100 0.024 0.000 0.834 154 R CB 1.010 31.300 30.300 -0.016 0.000 1.157 154 R HN 0.707 nan 8.270 nan 0.000 0.470 155 Q N 1.257 121.082 119.800 0.043 0.000 2.247 155 Q HA 0.171 4.510 4.340 -0.002 0.000 0.211 155 Q C -0.284 175.737 176.000 0.036 0.000 0.861 155 Q CA -0.029 55.810 55.803 0.059 0.000 0.949 155 Q CB 0.692 29.460 28.738 0.051 0.000 1.115 155 Q HN 0.281 nan 8.270 nan 0.000 0.507 156 N N -0.220 118.485 118.700 0.009 0.000 2.444 156 N HA 0.380 5.119 4.740 -0.002 0.000 0.262 156 N C 0.166 175.659 175.510 -0.029 0.000 0.974 156 N CA 0.639 53.687 53.050 -0.003 0.000 0.933 156 N CB 1.249 39.733 38.487 -0.005 0.000 1.137 156 N HN 0.191 nan 8.380 nan 0.000 0.498 157 G N 1.156 109.941 108.800 -0.026 0.000 2.231 157 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.206 157 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.206 157 G C -0.243 174.617 174.900 -0.068 0.000 0.996 157 G CA -0.096 44.972 45.100 -0.053 0.000 0.645 157 G HN 0.533 nan 8.290 nan 0.000 0.498 158 V N 1.596 121.486 119.914 -0.041 0.000 2.614 158 V HA 0.606 4.725 4.120 -0.002 0.000 0.291 158 V C 0.694 176.823 176.094 0.059 0.000 1.049 158 V CA 0.633 62.933 62.300 0.001 0.000 1.038 158 V CB 1.401 33.294 31.823 0.116 0.000 0.980 158 V HN 1.352 nan 8.190 nan 0.000 0.481 159 A N 5.431 128.296 122.820 0.076 0.000 2.357 159 A HA 0.683 5.002 4.320 -0.002 0.000 0.295 159 A C -0.505 177.156 177.584 0.127 0.000 1.121 159 A CA -0.791 51.301 52.037 0.092 0.000 0.742 159 A CB 0.685 19.720 19.000 0.057 0.000 1.181 159 A HN 0.732 nan 8.150 nan 0.000 0.454 160 N N 0.884 119.684 118.700 0.166 0.000 2.405 160 N HA 0.631 5.370 4.740 -0.002 0.000 0.299 160 N C -0.878 174.776 175.510 0.240 0.000 1.075 160 N CA -0.165 52.991 53.050 0.177 0.000 0.884 160 N CB 1.979 40.613 38.487 0.244 0.000 1.194 160 N HN 0.530 nan 8.380 nan 0.000 0.491 161 S N 0.787 116.584 115.700 0.162 0.000 2.541 161 S HA 0.703 5.172 4.470 -0.002 0.000 0.280 161 S C -1.796 172.922 174.600 0.197 0.000 1.112 161 S CA -0.678 57.688 58.200 0.276 0.000 0.925 161 S CB 0.591 63.900 63.200 0.181 0.000 1.067 161 S HN 0.442 nan 8.310 nan 0.000 0.479 162 W N 1.354 122.729 121.300 0.125 0.000 2.820 162 W HA 0.632 5.291 4.660 -0.002 0.000 0.350 162 W C 0.306 176.898 176.519 0.122 0.000 1.116 162 W CA -0.615 56.814 57.345 0.140 0.000 1.146 162 W CB 0.851 30.393 29.460 0.136 0.000 1.433 162 W HN 0.696 nan 8.180 nan 0.000 0.561 163 T N -1.109 113.665 114.554 0.367 0.000 2.952 163 T HA 0.833 5.182 4.350 -0.002 0.000 0.286 163 T C -0.001 174.852 174.700 0.254 0.000 1.024 163 T CA -0.844 61.394 62.100 0.229 0.000 1.029 163 T CB 1.394 70.331 68.868 0.116 0.000 1.094 163 T HN 0.671 nan 8.240 nan 0.000 0.515 164 A N 1.301 124.209 122.820 0.146 0.000 2.386 164 A HA 0.372 4.691 4.320 -0.002 0.000 0.248 164 A C 0.806 178.371 177.584 -0.032 0.000 1.082 164 A CA -0.566 51.538 52.037 0.112 0.000 0.789 164 A CB -0.172 18.867 19.000 0.065 0.000 1.025 164 A HN 1.014 nan 8.150 nan 0.000 0.490 165 Q N -0.173 119.526 119.800 -0.169 0.000 3.244 165 Q HA 0.060 4.399 4.340 -0.002 0.000 0.189 165 Q C 0.661 176.485 176.000 -0.292 0.000 1.197 165 Q CA 1.435 56.904 55.803 -0.558 0.000 1.312 165 Q CB 0.071 28.520 28.738 -0.482 0.000 1.394 165 Q HN 1.013 nan 8.270 nan 0.000 0.724 166 D N -1.758 118.477 120.400 -0.274 0.000 4.100 166 D HA -0.304 4.335 4.640 -0.002 0.000 0.138 166 D C -0.817 175.407 176.300 -0.128 0.000 0.819 166 D CA 2.404 56.314 54.000 -0.151 0.000 1.117 166 D CB -1.204 39.548 40.800 -0.081 0.000 0.537 166 D HN 0.634 nan 8.370 nan 0.000 0.539 167 S N -1.286 114.364 115.700 -0.084 0.000 3.807 167 S HA 0.080 4.549 4.470 -0.002 0.000 0.304 167 S C 0.867 175.435 174.600 -0.053 0.000 1.152 167 S CA 1.397 59.558 58.200 -0.065 0.000 0.852 167 S CB -1.915 61.239 63.200 -0.076 0.000 0.924 167 S HN 1.996 nan 8.310 nan 0.000 0.545 168 A N -0.227 122.565 122.820 -0.046 0.000 3.413 168 A HA -0.299 4.020 4.320 -0.002 0.000 0.268 168 A C 1.076 178.634 177.584 -0.042 0.000 1.128 168 A CA 2.528 54.544 52.037 -0.036 0.000 1.062 168 A CB -1.926 17.058 19.000 -0.027 0.000 1.121 168 A HN 1.275 nan 8.150 nan 0.000 0.895 169 D N -2.709 117.657 120.400 -0.057 0.000 2.525 169 D HA 0.361 5.000 4.640 -0.002 0.000 0.231 169 D C 0.431 176.678 176.300 -0.088 0.000 1.216 169 D CA 0.988 54.951 54.000 -0.060 0.000 0.813 169 D CB -0.683 40.089 40.800 -0.046 0.000 1.108 169 D HN 0.977 nan 8.370 nan 0.000 0.524 170 S N -0.524 115.111 115.700 -0.108 0.000 3.698 170 S HA -0.148 4.321 4.470 -0.002 0.000 0.338 170 S C 0.445 174.947 174.600 -0.163 0.000 1.089 170 S CA 1.008 59.119 58.200 -0.149 0.000 0.991 170 S CB -2.742 60.371 63.200 -0.145 0.000 0.909 170 S HN 0.867 nan 8.310 nan 0.000 0.485 171 T N -1.880 112.580 114.554 -0.157 0.000 2.905 171 T HA 0.830 5.179 4.350 -0.002 0.000 0.283 171 T C -0.333 174.193 174.700 -0.291 0.000 1.031 171 T CA -0.799 61.262 62.100 -0.066 0.000 1.002 171 T CB 1.212 70.082 68.868 0.003 0.000 1.200 171 T HN 0.147 nan 8.240 nan 0.000 0.560 172 Y N -0.756 119.418 120.300 -0.211 0.000 2.675 172 Y HA 0.736 5.285 4.550 -0.002 0.000 0.328 172 Y C 0.324 175.847 175.900 -0.628 0.000 1.092 172 Y CA -1.167 56.724 58.100 -0.348 0.000 1.190 172 Y CB 2.143 40.412 38.460 -0.318 0.000 1.350 172 Y HN 0.747 nan 8.280 nan 0.000 0.525 173 S N 1.502 117.058 115.700 -0.241 0.000 2.626 173 S HA 0.381 4.850 4.470 -0.002 0.000 0.275 173 S C -1.085 173.515 174.600 -0.001 0.000 1.175 173 S CA -0.792 57.312 58.200 -0.160 0.000 0.982 173 S CB 1.111 64.279 63.200 -0.053 0.000 1.093 173 S HN 0.589 nan 8.310 nan 0.000 0.472 174 M N 2.768 122.412 119.600 0.073 0.000 2.649 174 M HA 0.719 5.198 4.480 -0.002 0.000 0.294 174 M C -0.840 175.446 176.300 -0.024 0.000 1.206 174 M CA -0.309 54.871 55.300 -0.201 0.000 0.928 174 M CB 1.751 33.967 32.600 -0.639 0.000 1.571 174 M HN 0.737 nan 8.290 nan 0.000 0.501 175 S N 1.094 116.732 115.700 -0.103 0.000 2.592 175 S HA 0.463 4.932 4.470 -0.002 0.000 0.275 175 S C -1.337 173.258 174.600 -0.009 0.000 1.169 175 S CA -0.705 57.525 58.200 0.050 0.000 0.958 175 S CB 1.568 64.892 63.200 0.207 0.000 1.095 175 S HN 0.704 nan 8.310 nan 0.000 0.471 176 S N 1.857 117.576 115.700 0.032 0.000 2.532 176 S HA 0.868 5.337 4.470 -0.002 0.000 0.301 176 S C -0.919 173.857 174.600 0.293 0.000 1.083 176 S CA -0.386 57.926 58.200 0.187 0.000 1.025 176 S CB 1.302 64.656 63.200 0.257 0.000 1.056 176 S HN 0.926 nan 8.310 nan 0.000 0.494 177 T N 3.982 118.672 114.554 0.227 0.000 2.965 177 T HA 0.391 4.740 4.350 -0.002 0.000 0.306 177 T C -1.057 173.557 174.700 -0.143 0.000 0.991 177 T CA -0.525 61.608 62.100 0.055 0.000 1.001 177 T CB 1.031 69.893 68.868 -0.009 0.000 0.984 177 T HN 0.459 nan 8.240 nan 0.000 0.446 178 L N 3.406 124.321 121.223 -0.513 0.000 2.264 178 L HA 0.637 4.976 4.340 -0.002 0.000 0.289 178 L C -0.372 176.270 176.870 -0.380 0.000 1.044 178 L CA 0.264 54.700 54.840 -0.673 0.000 0.807 178 L CB 0.900 42.118 42.059 -1.401 0.000 1.192 178 L HN 0.667 nan 8.230 nan 0.000 0.425 179 T N 6.840 121.254 114.554 -0.233 0.000 2.788 179 T HA 0.579 4.928 4.350 -0.002 0.000 0.296 179 T C -0.044 174.592 174.700 -0.107 0.000 1.009 179 T CA -0.294 61.714 62.100 -0.154 0.000 0.949 179 T CB 0.485 69.290 68.868 -0.104 0.000 0.946 179 T HN 0.467 nan 8.240 nan 0.000 0.453 180 L N 1.513 122.684 121.223 -0.085 0.000 2.298 180 L HA 0.667 5.006 4.340 -0.002 0.000 0.268 180 L C 0.945 177.814 176.870 -0.002 0.000 1.010 180 L CA -1.161 53.670 54.840 -0.015 0.000 0.812 180 L CB 1.630 43.729 42.059 0.066 0.000 1.331 180 L HN 0.469 nan 8.230 nan 0.000 0.450 181 T N -0.994 113.582 114.554 0.036 0.000 2.904 181 T HA 0.109 4.458 4.350 -0.002 0.000 0.290 181 T C 0.890 175.638 174.700 0.079 0.000 1.018 181 T CA -0.243 61.880 62.100 0.039 0.000 1.075 181 T CB 1.125 70.019 68.868 0.042 0.000 0.986 181 T HN 0.688 nan 8.240 nan 0.000 0.523 182 K N 1.964 122.404 120.400 0.068 0.000 1.991 182 K HA -0.187 4.132 4.320 -0.002 0.000 0.212 182 K C 1.473 178.171 176.600 0.163 0.000 1.049 182 K CA 2.617 58.975 56.287 0.118 0.000 0.932 182 K CB -0.473 32.075 32.500 0.080 0.000 0.717 182 K HN 0.768 nan 8.250 nan 0.000 0.441 183 D N 0.500 120.963 120.400 0.105 0.000 2.230 183 D HA -0.266 4.373 4.640 -0.002 0.000 0.189 183 D C 1.833 178.206 176.300 0.122 0.000 1.006 183 D CA 2.011 56.064 54.000 0.089 0.000 0.853 183 D CB -0.301 40.536 40.800 0.062 0.000 0.959 183 D HN 0.443 nan 8.370 nan 0.000 0.449 184 E N -1.038 119.251 120.200 0.149 0.000 2.097 184 E HA -0.270 4.079 4.350 -0.002 0.000 0.196 184 E C 2.016 178.819 176.600 0.338 0.000 1.000 184 E CA 0.888 57.420 56.400 0.220 0.000 0.804 184 E CB -0.172 29.635 29.700 0.178 0.000 0.740 184 E HN 0.458 nan 8.360 nan 0.000 0.454 185 Y N 1.416 121.822 120.300 0.176 0.000 2.242 185 Y HA -0.098 4.452 4.550 -0.001 0.000 0.291 185 Y C 1.567 177.591 175.900 0.206 0.000 1.137 185 Y CA 1.613 59.831 58.100 0.198 0.000 1.181 185 Y CB 0.078 38.551 38.460 0.022 0.000 0.989 185 Y HN 0.019 nan 8.280 nan 0.000 0.527 186 E N 0.433 120.658 120.200 0.042 0.000 2.511 186 E HA -0.098 4.251 4.350 -0.002 0.000 0.196 186 E C 0.994 177.554 176.600 -0.067 0.000 1.066 186 E CA 0.504 56.866 56.400 -0.064 0.000 0.871 186 E CB -0.051 29.667 29.700 0.030 0.000 0.863 186 E HN 0.640 nan 8.360 nan 0.000 0.520 187 R N -0.134 120.337 120.500 -0.048 0.000 2.613 187 R HA 0.229 4.568 4.340 -0.002 0.000 0.361 187 R C 0.150 176.165 176.300 -0.475 0.000 1.072 187 R CA -0.214 55.764 56.100 -0.203 0.000 1.089 187 R CB 0.272 30.446 30.300 -0.211 0.000 1.343 187 R HN -0.002 nan 8.270 nan 0.000 0.571 188 H N -0.699 118.356 119.070 -0.025 0.000 2.946 188 H HA 0.313 4.868 4.556 -0.002 0.000 0.365 188 H C -0.514 174.808 175.328 -0.010 0.000 1.197 188 H CA -0.888 55.133 56.048 -0.045 0.000 1.131 188 H CB 2.253 31.960 29.762 -0.092 0.000 1.849 188 H HN 0.004 nan 8.280 nan 0.000 0.555 189 N N -0.144 118.589 118.700 0.055 0.000 2.648 189 N HA 0.036 4.775 4.740 -0.002 0.000 0.234 189 N C -0.235 175.294 175.510 0.032 0.000 1.034 189 N CA -0.002 53.077 53.050 0.048 0.000 1.205 189 N CB 0.558 39.046 38.487 0.002 0.000 1.573 189 N HN 0.271 nan 8.380 nan 0.000 0.615 190 S N 0.690 116.323 115.700 -0.111 0.000 2.531 190 S HA 0.189 4.658 4.470 -0.002 0.000 0.279 190 S C -1.172 173.180 174.600 -0.413 0.000 1.305 190 S CA 0.025 58.117 58.200 -0.180 0.000 1.058 190 S CB 0.068 63.189 63.200 -0.133 0.000 0.899 190 S HN 0.236 nan 8.310 nan 0.000 0.493 191 Y N 1.760 121.743 120.300 -0.527 0.000 2.555 191 Y HA 0.336 4.885 4.550 -0.001 0.000 0.326 191 Y C 0.827 176.588 175.900 -0.231 0.000 0.984 191 Y CA -0.782 57.066 58.100 -0.420 0.000 1.298 191 Y CB 1.113 39.149 38.460 -0.706 0.000 1.094 191 Y HN 0.613 nan 8.280 nan 0.000 0.500 192 T N 0.131 114.687 114.554 0.003 0.000 2.895 192 T HA 0.540 4.889 4.350 -0.002 0.000 0.283 192 T C -0.560 174.105 174.700 -0.059 0.000 1.014 192 T CA -0.723 61.370 62.100 -0.012 0.000 1.037 192 T CB 1.263 70.094 68.868 -0.062 0.000 1.006 192 T HN 0.700 nan 8.240 nan 0.000 0.468 193 c N 3.819 122.255 118.600 -0.273 0.000 2.345 193 c HA 0.701 5.270 4.570 -0.002 0.000 0.323 193 c C -0.199 173.661 174.090 -0.382 0.000 1.276 193 c CA -0.475 55.459 56.329 -0.658 0.000 1.543 193 c CB -0.133 41.791 42.510 -0.977 0.000 2.211 193 c HN 1.127 nan 8.230 nan 0.000 0.493 194 E N 4.234 124.222 120.200 -0.352 0.000 2.346 194 E HA 0.575 4.924 4.350 -0.002 0.000 0.239 194 E C -0.271 176.210 176.600 -0.198 0.000 0.943 194 E CA -0.217 56.054 56.400 -0.215 0.000 0.751 194 E CB 1.092 30.706 29.700 -0.144 0.000 1.241 194 E HN 0.975 nan 8.360 nan 0.000 0.423 195 A N 3.275 125.980 122.820 -0.192 0.000 2.366 195 A HA 0.347 4.666 4.320 -0.002 0.000 0.272 195 A C 0.083 177.596 177.584 -0.117 0.000 1.135 195 A CA -0.310 51.621 52.037 -0.176 0.000 0.804 195 A CB 1.237 20.111 19.000 -0.210 0.000 1.064 195 A HN 0.440 nan 8.150 nan 0.000 0.499 196 T N 2.203 116.701 114.554 -0.093 0.000 3.060 196 T HA 0.443 4.792 4.350 -0.002 0.000 0.367 196 T C -0.564 174.117 174.700 -0.032 0.000 1.229 196 T CA -0.361 61.707 62.100 -0.054 0.000 1.104 196 T CB -0.518 68.320 68.868 -0.051 0.000 1.083 196 T HN 0.823 nan 8.240 nan 0.000 0.524 197 H N 2.837 121.826 119.070 -0.136 0.000 2.517 197 H HA 0.527 5.083 4.556 -0.002 0.000 0.346 197 H C 1.264 176.551 175.328 -0.068 0.000 1.222 197 H CA -0.658 55.307 56.048 -0.138 0.000 1.314 197 H CB 1.498 31.147 29.762 -0.187 0.000 1.609 197 H HN 0.507 nan 8.280 nan 0.000 0.571 198 K N -0.815 119.234 120.400 -0.584 0.000 2.426 198 K HA 0.019 4.338 4.320 -0.002 0.000 0.193 198 K C 0.480 177.021 176.600 -0.098 0.000 1.028 198 K CA 1.000 57.116 56.287 -0.285 0.000 1.047 198 K CB -0.127 32.197 32.500 -0.293 0.000 0.821 198 K HN 0.459 nan 8.250 nan 0.000 0.513 199 T N -1.866 112.731 114.554 0.072 0.000 3.268 199 T HA 0.282 4.631 4.350 -0.002 0.000 0.244 199 T C -0.219 174.559 174.700 0.129 0.000 0.915 199 T CA -0.587 61.617 62.100 0.174 0.000 0.935 199 T CB -0.411 68.649 68.868 0.320 0.000 1.110 199 T HN 0.094 nan 8.240 nan 0.000 0.573 200 S N 0.619 116.358 115.700 0.065 0.000 2.428 200 S HA 0.277 4.746 4.470 -0.002 0.000 0.269 200 S C 1.109 175.715 174.600 0.011 0.000 1.026 200 S CA -0.079 58.145 58.200 0.040 0.000 1.019 200 S CB 0.481 63.708 63.200 0.046 0.000 1.191 200 S HN 0.557 nan 8.310 nan 0.000 0.429 201 T N 1.523 116.082 114.554 0.007 0.000 2.778 201 T HA 0.001 4.350 4.350 -0.002 0.000 0.269 201 T C 0.887 175.582 174.700 -0.008 0.000 1.050 201 T CA 1.387 63.485 62.100 -0.002 0.000 1.137 201 T CB -0.272 68.596 68.868 0.000 0.000 0.860 201 T HN 0.509 nan 8.240 nan 0.000 0.468 202 S N 1.742 117.438 115.700 -0.007 0.000 2.638 202 S HA 0.617 5.086 4.470 -0.002 0.000 0.302 202 S C -2.806 171.784 174.600 -0.017 0.000 1.096 202 S CA -1.503 56.689 58.200 -0.013 0.000 0.953 202 S CB 2.136 65.329 63.200 -0.012 0.000 1.107 202 S HN 0.254 nan 8.310 nan 0.000 0.503 203 P HA 0.403 nan 4.420 nan 0.000 0.282 203 P C -1.042 176.233 177.300 -0.041 0.000 1.249 203 P CA -0.468 62.609 63.100 -0.037 0.000 0.806 203 P CB 0.471 32.141 31.700 -0.049 0.000 0.984 204 I N 2.255 122.795 120.570 -0.050 0.000 2.379 204 I HA 0.170 4.339 4.170 -0.002 0.000 0.290 204 I C 0.648 176.720 176.117 -0.075 0.000 1.063 204 I CA -0.406 60.862 61.300 -0.053 0.000 1.351 204 I CB 1.076 39.042 38.000 -0.057 0.000 1.410 204 I HN 0.055 nan 8.210 nan 0.000 0.505 205 V N 7.918 127.793 119.914 -0.065 0.000 2.376 205 V HA 0.415 4.534 4.120 -0.002 0.000 0.287 205 V C -0.342 175.714 176.094 -0.063 0.000 1.015 205 V CA -0.533 61.719 62.300 -0.079 0.000 0.834 205 V CB 1.204 32.986 31.823 -0.068 0.000 1.001 205 V HN 0.561 nan 8.190 nan 0.000 0.428 206 K N 3.766 124.120 120.400 -0.077 0.000 2.098 206 K HA 0.751 5.070 4.320 -0.002 0.000 0.258 206 K C -0.386 176.203 176.600 -0.018 0.000 0.973 206 K CA -0.256 56.007 56.287 -0.041 0.000 0.898 206 K CB 1.838 34.310 32.500 -0.046 0.000 1.057 206 K HN 0.746 nan 8.250 nan 0.000 0.447 207 S N 0.996 116.719 115.700 0.037 0.000 2.587 207 S HA 0.746 5.215 4.470 -0.002 0.000 0.269 207 S C -1.966 172.739 174.600 0.174 0.000 1.154 207 S CA -0.849 57.387 58.200 0.060 0.000 0.824 207 S CB 0.671 63.866 63.200 -0.008 0.000 1.118 207 S HN 0.462 nan 8.310 nan 0.000 0.462 208 F N 0.949 120.970 119.950 0.118 0.000 2.628 208 F HA 0.765 5.291 4.527 -0.001 0.000 0.309 208 F C -1.466 174.434 175.800 0.166 0.000 1.108 208 F CA -0.956 57.113 58.000 0.115 0.000 0.971 208 F CB 0.707 39.770 39.000 0.106 0.000 1.279 208 F HN 0.446 nan 8.300 nan 0.000 0.441 209 N N 2.231 121.111 118.700 0.300 0.000 2.419 209 N HA 0.373 5.112 4.740 -0.002 0.000 0.277 209 N C 0.436 176.154 175.510 0.346 0.000 1.006 209 N CA -0.875 52.296 53.050 0.202 0.000 0.923 209 N CB 1.890 40.447 38.487 0.117 0.000 1.140 209 N HN 0.751 nan 8.380 nan 0.000 0.488 210 R N 1.374 122.053 120.500 0.298 0.000 2.397 210 R HA -0.078 4.261 4.340 -0.002 0.000 0.213 210 R C -0.312 176.073 176.300 0.141 0.000 1.102 210 R CA 0.749 56.998 56.100 0.248 0.000 1.040 210 R CB -0.289 30.039 30.300 0.047 0.000 0.844 210 R HN 0.635 nan 8.270 nan 0.000 0.478 211 N N -0.235 118.540 118.700 0.126 0.000 2.918 211 N HA 0.005 4.744 4.740 -0.002 0.000 0.270 211 N C -1.199 174.359 175.510 0.081 0.000 1.536 211 N CA -0.314 52.783 53.050 0.080 0.000 0.877 211 N CB 1.225 39.742 38.487 0.049 0.000 1.190 211 N HN 0.116 nan 8.380 nan 0.000 0.492 212 E N 1.226 121.479 120.200 0.087 0.000 3.844 212 E HA 0.203 4.552 4.350 -0.002 0.000 0.260 212 E C -0.788 175.844 176.600 0.053 0.000 1.163 212 E CA -0.401 56.040 56.400 0.068 0.000 1.261 212 E CB -0.307 29.439 29.700 0.076 0.000 1.261 212 E HN 0.520 nan 8.360 nan 0.000 0.399 213 C N 0.000 119.326 119.300 0.044 0.000 2.653 213 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 213 C CA 0.000 59.037 59.018 0.032 0.000 1.963 213 C CB 0.000 27.755 27.740 0.025 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568