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 1xkl_1_B DATA FIRST_RESID 3 DATA SEQUENCE EGKHFVLVHG ACHGGWSWYK LKPLLEAAGH KVTALDLAAS GTDLRKIEEL DATA SEQUENCE RTLYDYTLPL XELXESLSAD EKVILVGHSL GGXNLGLAXE KYPQKIYAAV DATA SEQUENCE FLAAFXPDSV HNSSFVLEQY NERTPAENWL DTQFLPYGSP EEPLTSXFFG DATA SEQUENCE PKFLAHKLYQ LCSPEDLALA SSLVRPSSLF XEDLSKAKYF TDERFGSVKR DATA SEQUENCE VYIVCTEDKG IPEEFQRWQI DNIGVTEAIE IKGADHXAXL CEPQKLCASL DATA SEQUENCE LEIAHK 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.625 176.600 0.042 0.000 1.382 3 E CA 0.000 56.411 56.400 0.018 0.000 0.976 3 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 4 G N 3.560 112.408 108.800 0.080 0.000 2.854 4 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 4 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 4 G C -0.424 174.642 174.900 0.277 0.000 1.202 4 G CA 0.105 45.315 45.100 0.184 0.000 0.878 4 G HN 0.541 nan 8.290 nan 0.000 0.583 5 K N 1.506 122.182 120.400 0.460 0.000 2.245 5 K HA 0.605 4.925 4.320 -0.000 0.000 0.234 5 K C -0.384 176.322 176.600 0.178 0.000 1.021 5 K CA -0.991 55.398 56.287 0.171 0.000 0.898 5 K CB 1.552 33.999 32.500 -0.087 0.000 1.163 5 K HN 0.773 nan 8.250 nan 0.000 0.459 6 H N 0.248 119.276 119.070 -0.070 0.000 2.581 6 H HA 0.335 4.891 4.556 -0.000 0.000 0.308 6 H C -1.274 173.940 175.328 -0.190 0.000 1.040 6 H CA -0.769 55.244 56.048 -0.058 0.000 1.231 6 H CB 0.375 30.097 29.762 -0.067 0.000 1.396 6 H HN 0.285 nan 8.280 nan 0.000 0.467 7 F N 4.738 124.775 119.950 0.146 0.000 2.411 7 F HA 0.213 4.740 4.527 -0.000 0.000 0.350 7 F C -0.254 175.464 175.800 -0.138 0.000 1.114 7 F CA -0.543 57.413 58.000 -0.072 0.000 1.135 7 F CB 1.350 40.283 39.000 -0.112 0.000 1.120 7 F HN 0.260 nan 8.300 nan 0.000 0.495 8 V N 6.116 125.942 119.914 -0.147 0.000 2.334 8 V HA 0.317 4.436 4.120 -0.000 0.000 0.281 8 V C -0.140 175.771 176.094 -0.305 0.000 1.016 8 V CA -0.747 61.411 62.300 -0.236 0.000 0.832 8 V CB 1.152 32.777 31.823 -0.329 0.000 0.999 8 V HN 0.492 nan 8.190 nan 0.000 0.439 9 L N 5.761 126.718 121.223 -0.443 0.000 2.275 9 L HA 0.600 4.940 4.340 -0.000 0.000 0.288 9 L C -0.514 176.050 176.870 -0.510 0.000 1.046 9 L CA -0.641 53.673 54.840 -0.878 0.000 0.805 9 L CB 1.558 42.575 42.059 -1.737 0.000 1.193 9 L HN 0.334 nan 8.230 nan 0.000 0.426 10 V N 2.279 122.047 119.914 -0.244 0.000 2.350 10 V HA 0.204 4.324 4.120 -0.000 0.000 0.285 10 V C -0.008 176.285 176.094 0.332 0.000 1.014 10 V CA -0.893 61.407 62.300 -0.000 0.000 0.831 10 V CB 0.833 32.579 31.823 -0.127 0.000 1.000 10 V HN 0.829 nan 8.190 nan 0.000 0.433 11 H N 2.644 122.016 119.070 0.504 0.000 2.801 11 H HA 0.611 5.167 4.556 -0.000 0.000 0.377 11 H C 0.658 176.147 175.328 0.268 0.000 1.304 11 H CA 0.391 56.650 56.048 0.352 0.000 1.451 11 H CB 0.529 30.390 29.762 0.166 0.000 1.474 11 H HN 0.653 nan 8.280 nan 0.000 0.620 12 G N -0.744 108.305 108.800 0.415 0.000 2.531 12 G HA2 0.495 4.455 3.960 -0.000 0.000 0.281 12 G HA3 0.495 4.455 3.960 -0.000 0.000 0.281 12 G C -0.522 174.723 174.900 0.575 0.000 1.382 12 G CA -0.752 44.559 45.100 0.352 0.000 1.045 12 G HN 0.983 nan 8.290 nan 0.000 0.533 13 A N -2.145 120.982 122.820 0.512 0.000 2.462 13 A HA 0.439 4.759 4.320 -0.000 0.000 0.243 13 A C 1.269 179.127 177.584 0.456 0.000 1.076 13 A CA 0.600 52.904 52.037 0.444 0.000 0.773 13 A CB -0.639 18.531 19.000 0.284 0.000 1.010 13 A HN 1.724 nan 8.150 nan 0.000 0.493 14 C N 0.378 119.832 119.300 0.257 0.000 4.473 14 C HA -0.150 4.310 4.460 -0.000 0.000 0.272 14 C C 0.864 176.031 174.990 0.294 0.000 1.434 14 C CA 1.472 60.598 59.018 0.181 0.000 1.761 14 C CB -3.340 24.312 27.740 -0.146 0.000 1.564 14 C HN 1.056 nan 8.230 nan 0.000 0.725 15 H N -0.958 118.273 119.070 0.268 0.000 3.247 15 H HA 0.781 5.336 4.556 -0.000 0.000 0.262 15 H C 0.704 175.806 175.328 -0.377 0.000 1.646 15 H CA 0.799 56.900 56.048 0.088 0.000 1.600 15 H CB 0.632 30.352 29.762 -0.069 0.000 1.635 15 H HN 0.444 nan 8.280 nan 0.000 0.915 16 G N -2.025 106.343 108.800 -0.721 0.000 2.606 16 G HA2 0.385 4.344 3.960 -0.000 0.000 0.300 16 G HA3 0.385 4.344 3.960 -0.000 0.000 0.300 16 G C 0.688 175.269 174.900 -0.533 0.000 1.360 16 G CA -0.267 44.314 45.100 -0.865 0.000 0.783 16 G HN 0.713 nan 8.290 nan 0.000 0.484 17 G N -0.070 108.726 108.800 -0.007 0.000 2.462 17 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 17 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 17 G C 1.523 176.550 174.900 0.212 0.000 1.121 17 G CA 1.625 46.881 45.100 0.260 0.000 0.758 17 G HN 0.758 nan 8.290 nan 0.000 0.559 18 W N 2.085 123.499 121.300 0.191 0.000 2.364 18 W HA -0.143 4.517 4.660 -0.000 0.000 0.281 18 W C 2.057 178.720 176.519 0.239 0.000 1.219 18 W CA 1.251 58.700 57.345 0.172 0.000 1.220 18 W CB -1.384 28.112 29.460 0.059 0.000 1.127 18 W HN 0.367 nan 8.180 nan 0.000 0.556 19 S N -0.059 115.211 115.700 -0.716 0.000 2.465 19 S HA -0.238 4.232 4.470 -0.000 0.000 0.241 19 S C 1.055 175.410 174.600 -0.408 0.000 1.000 19 S CA 1.237 59.001 58.200 -0.727 0.000 0.964 19 S CB -1.274 61.228 63.200 -1.164 0.000 0.763 19 S HN 0.429 nan 8.310 nan 0.000 0.512 20 W N 1.613 122.895 121.300 -0.030 0.000 3.330 20 W HA 0.333 4.992 4.660 -0.000 0.000 0.348 20 W C 1.532 178.068 176.519 0.028 0.000 1.205 20 W CA -1.067 56.251 57.345 -0.044 0.000 1.841 20 W CB -0.756 28.675 29.460 -0.047 0.000 1.084 20 W HN 0.525 nan 8.180 nan 0.000 0.665 21 Y N 0.381 120.800 120.300 0.197 0.000 2.384 21 Y HA -0.119 4.431 4.550 -0.000 0.000 0.289 21 Y C 1.717 177.690 175.900 0.122 0.000 1.152 21 Y CA 1.384 59.587 58.100 0.172 0.000 1.258 21 Y CB -0.522 38.053 38.460 0.192 0.000 0.979 21 Y HN -0.079 nan 8.280 nan 0.000 0.549 22 K N -0.284 119.810 120.400 -0.510 0.000 2.242 22 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 22 K C 1.750 178.263 176.600 -0.145 0.000 1.050 22 K CA 0.826 56.869 56.287 -0.407 0.000 0.981 22 K CB -0.023 32.164 32.500 -0.522 0.000 0.795 22 K HN 0.306 nan 8.250 nan 0.000 0.477 23 L N 1.858 123.044 121.223 -0.062 0.000 2.127 23 L HA -0.006 4.334 4.340 -0.000 0.000 0.203 23 L C 2.157 179.023 176.870 -0.007 0.000 1.080 23 L CA 1.654 56.487 54.840 -0.011 0.000 0.768 23 L CB -0.250 41.860 42.059 0.086 0.000 0.924 23 L HN -0.064 nan 8.230 nan 0.000 0.444 24 K N -0.191 120.240 120.400 0.051 0.000 2.034 24 K HA -0.187 4.133 4.320 -0.000 0.000 0.214 24 K C -0.526 176.089 176.600 0.024 0.000 1.051 24 K CA 2.255 58.566 56.287 0.039 0.000 0.931 24 K CB -1.094 31.467 32.500 0.102 0.000 0.715 24 K HN 0.274 nan 8.250 nan 0.000 0.446 25 P HA -0.154 nan 4.420 nan 0.000 0.215 25 P C 1.115 178.418 177.300 0.006 0.000 1.153 25 P CA 0.959 64.075 63.100 0.027 0.000 0.853 25 P CB 0.073 31.794 31.700 0.035 0.000 0.788 26 L N -1.319 119.896 121.223 -0.013 0.000 2.017 26 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 26 L C 2.433 179.290 176.870 -0.022 0.000 1.073 26 L CA 1.783 56.608 54.840 -0.024 0.000 0.745 26 L CB -1.721 40.312 42.059 -0.044 0.000 0.894 26 L HN -0.049 nan 8.230 nan 0.000 0.432 27 L N -1.075 120.120 121.223 -0.047 0.000 2.046 27 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 27 L C 2.430 179.347 176.870 0.078 0.000 1.077 27 L CA 1.181 56.002 54.840 -0.031 0.000 0.747 27 L CB -0.542 41.404 42.059 -0.187 0.000 0.896 27 L HN 0.355 nan 8.230 nan 0.000 0.432 28 E N 0.290 120.516 120.200 0.043 0.000 2.150 28 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 28 E C 2.287 178.888 176.600 0.001 0.000 0.985 28 E CA 0.984 57.408 56.400 0.039 0.000 0.814 28 E CB -0.170 29.548 29.700 0.030 0.000 0.752 28 E HN 0.487 nan 8.360 nan 0.000 0.466 29 A N 1.443 124.263 122.820 -0.000 0.000 2.019 29 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 29 A C 2.270 179.833 177.584 -0.034 0.000 1.164 29 A CA 1.426 53.454 52.037 -0.014 0.000 0.644 29 A CB -0.346 18.650 19.000 -0.007 0.000 0.805 29 A HN 0.263 nan 8.150 nan 0.000 0.449 30 A N -1.847 120.954 122.820 -0.033 0.000 2.238 30 A HA 0.426 4.746 4.320 -0.000 0.000 0.208 30 A C 1.617 179.025 177.584 -0.293 0.000 1.177 30 A CA 1.110 53.098 52.037 -0.081 0.000 0.804 30 A CB -0.768 18.267 19.000 0.058 0.000 0.823 30 A HN 1.850 nan 8.150 nan 0.000 0.482 31 G N -0.865 107.788 108.800 -0.246 0.000 2.130 31 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.216 31 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.216 31 G C -0.181 174.511 174.900 -0.347 0.000 0.999 31 G CA 0.089 45.020 45.100 -0.281 0.000 0.686 31 G HN 0.647 nan 8.290 nan 0.000 0.515 32 H N -0.362 118.749 119.070 0.068 0.000 2.573 32 H HA 0.517 5.073 4.556 -0.000 0.000 0.351 32 H C 0.167 175.551 175.328 0.093 0.000 1.163 32 H CA -0.504 55.618 56.048 0.124 0.000 1.205 32 H CB 1.756 31.677 29.762 0.265 0.000 1.605 32 H HN 0.271 nan 8.280 nan 0.000 0.525 33 K N 1.669 122.200 120.400 0.218 0.000 2.234 33 K HA 0.405 4.725 4.320 -0.000 0.000 0.282 33 K C -1.102 175.598 176.600 0.168 0.000 1.039 33 K CA -0.435 55.884 56.287 0.055 0.000 0.928 33 K CB 0.568 32.957 32.500 -0.184 0.000 1.039 33 K HN 0.241 nan 8.250 nan 0.000 0.470 34 V N 3.105 123.082 119.914 0.106 0.000 2.588 34 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 34 V C -0.752 175.404 176.094 0.104 0.000 1.042 34 V CA -0.809 61.578 62.300 0.145 0.000 0.877 34 V CB 2.118 33.985 31.823 0.073 0.000 0.996 34 V HN 0.856 nan 8.190 nan 0.000 0.425 35 T N 3.813 118.446 114.554 0.132 0.000 2.864 35 T HA 0.577 4.926 4.350 -0.000 0.000 0.299 35 T C 0.004 174.696 174.700 -0.012 0.000 1.011 35 T CA -0.194 61.964 62.100 0.096 0.000 0.975 35 T CB 1.378 70.364 68.868 0.198 0.000 0.962 35 T HN 0.867 nan 8.240 nan 0.000 0.448 36 A N 4.930 127.757 122.820 0.013 0.000 2.969 36 A HA 0.595 4.914 4.320 -0.000 0.000 0.328 36 A C 0.549 178.203 177.584 0.116 0.000 1.355 36 A CA -0.747 51.299 52.037 0.014 0.000 1.018 36 A CB -0.490 18.588 19.000 0.131 0.000 1.159 36 A HN 0.932 nan 8.150 nan 0.000 0.505 37 L N -1.605 119.664 121.223 0.078 0.000 2.472 37 L HA 0.554 4.894 4.340 -0.000 0.000 0.260 37 L C -0.801 176.197 176.870 0.214 0.000 1.209 37 L CA -0.521 54.384 54.840 0.109 0.000 0.817 37 L CB 0.480 42.563 42.059 0.040 0.000 1.106 37 L HN 0.199 nan 8.230 nan 0.000 0.479 38 D N 2.060 122.576 120.400 0.193 0.000 2.233 38 D HA 0.503 5.143 4.640 -0.000 0.000 0.240 38 D C 0.097 176.545 176.300 0.246 0.000 1.074 38 D CA -0.184 53.973 54.000 0.262 0.000 0.838 38 D CB 1.836 42.745 40.800 0.182 0.000 1.124 38 D HN 0.475 nan 8.370 nan 0.000 0.475 39 L N 1.075 122.557 121.223 0.432 0.000 2.479 39 L HA 0.438 4.778 4.340 -0.000 0.000 0.248 39 L C 0.990 177.966 176.870 0.176 0.000 1.205 39 L CA -0.936 53.947 54.840 0.072 0.000 0.817 39 L CB 0.344 42.183 42.059 -0.367 0.000 1.162 39 L HN 0.351 nan 8.230 nan 0.000 0.486 40 A N 0.918 123.816 122.820 0.129 0.000 2.531 40 A HA 0.361 4.680 4.320 -0.000 0.000 0.236 40 A C 1.002 178.794 177.584 0.347 0.000 1.062 40 A CA 0.353 52.526 52.037 0.228 0.000 0.760 40 A CB -0.178 18.950 19.000 0.212 0.000 0.995 40 A HN 1.323 nan 8.150 nan 0.000 0.501 41 A N 1.806 124.759 122.820 0.221 0.000 2.798 41 A HA -0.065 4.255 4.320 -0.000 0.000 0.282 41 A C 0.627 178.333 177.584 0.203 0.000 1.464 41 A CA 1.273 53.414 52.037 0.173 0.000 0.844 41 A CB -2.331 16.752 19.000 0.137 0.000 1.006 41 A HN 1.668 nan 8.150 nan 0.000 0.577 42 S N -1.899 113.944 115.700 0.238 0.000 2.568 42 S HA 0.820 5.290 4.470 -0.000 0.000 0.293 42 S C 1.165 175.860 174.600 0.158 0.000 1.089 42 S CA 0.171 58.503 58.200 0.219 0.000 0.945 42 S CB 1.751 65.139 63.200 0.313 0.000 1.077 42 S HN 2.351 nan 8.310 nan 0.000 0.485 43 G N 2.131 111.035 108.800 0.173 0.000 2.629 43 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.313 43 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.313 43 G C 0.841 175.826 174.900 0.142 0.000 1.217 43 G CA 1.074 46.315 45.100 0.235 0.000 0.994 43 G HN 1.491 nan 8.290 nan 0.000 0.549 44 T N -1.154 113.476 114.554 0.126 0.000 3.163 44 T HA 0.407 4.757 4.350 -0.000 0.000 0.252 44 T C 0.518 175.262 174.700 0.073 0.000 1.056 44 T CA 1.031 63.178 62.100 0.078 0.000 0.947 44 T CB 0.142 69.049 68.868 0.066 0.000 1.016 44 T HN 0.693 nan 8.240 nan 0.000 0.554 45 D N 0.787 121.243 120.400 0.093 0.000 2.455 45 D HA 0.129 4.769 4.640 -0.000 0.000 0.241 45 D C 1.034 177.372 176.300 0.064 0.000 1.138 45 D CA -0.142 53.909 54.000 0.086 0.000 0.877 45 D CB 0.573 41.441 40.800 0.114 0.000 1.187 45 D HN 0.145 nan 8.370 nan 0.000 0.451 46 L N 2.322 123.576 121.223 0.051 0.000 2.554 46 L HA 0.122 4.462 4.340 -0.000 0.000 0.226 46 L C 1.233 178.122 176.870 0.032 0.000 1.137 46 L CA 0.172 55.032 54.840 0.034 0.000 0.863 46 L CB -0.180 41.896 42.059 0.028 0.000 0.985 46 L HN 0.310 nan 8.230 nan 0.000 0.451 47 R N 0.754 121.283 120.500 0.049 0.000 2.641 47 R HA 0.193 4.533 4.340 -0.000 0.000 0.269 47 R C -0.095 176.224 176.300 0.032 0.000 1.074 47 R CA 0.070 56.199 56.100 0.049 0.000 1.133 47 R CB 0.700 31.046 30.300 0.077 0.000 1.029 47 R HN 0.037 nan 8.270 nan 0.000 0.488 48 K N 1.418 121.822 120.400 0.007 0.000 2.095 48 K HA 0.123 4.443 4.320 -0.000 0.000 0.252 48 K C 1.010 177.573 176.600 -0.060 0.000 0.977 48 K CA -0.671 55.591 56.287 -0.042 0.000 0.900 48 K CB 1.104 33.564 32.500 -0.067 0.000 1.060 48 K HN 0.365 nan 8.250 nan 0.000 0.449 49 I N 1.929 122.412 120.570 -0.145 0.000 2.264 49 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 49 I C 1.167 177.066 176.117 -0.364 0.000 1.111 49 I CA 1.856 63.021 61.300 -0.226 0.000 1.382 49 I CB -0.124 37.667 38.000 -0.348 0.000 1.060 49 I HN 0.612 nan 8.210 nan 0.000 0.418 50 E N 0.519 120.459 120.200 -0.434 0.000 2.463 50 E HA -0.174 4.175 4.350 -0.000 0.000 0.201 50 E C 1.805 178.417 176.600 0.020 0.000 1.045 50 E CA 0.774 56.946 56.400 -0.379 0.000 0.872 50 E CB -0.224 29.350 29.700 -0.211 0.000 0.797 50 E HN 0.621 nan 8.360 nan 0.000 0.538 51 E N -0.349 119.869 120.200 0.031 0.000 2.447 51 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 51 E C -0.172 176.536 176.600 0.180 0.000 1.028 51 E CA -0.028 56.435 56.400 0.106 0.000 0.876 51 E CB 0.334 30.079 29.700 0.075 0.000 0.885 51 E HN 0.214 nan 8.360 nan 0.000 0.500 52 L N 1.835 123.199 121.223 0.234 0.000 2.257 52 L HA 0.329 4.669 4.340 -0.000 0.000 0.290 52 L C 0.976 178.126 176.870 0.468 0.000 1.044 52 L CA -0.555 54.493 54.840 0.346 0.000 0.810 52 L CB 0.843 43.161 42.059 0.431 0.000 1.193 52 L HN -0.070 nan 8.230 nan 0.000 0.425 53 R N 0.746 121.460 120.500 0.356 0.000 2.254 53 R HA 0.177 4.517 4.340 -0.000 0.000 0.193 53 R C 0.638 177.133 176.300 0.326 0.000 0.929 53 R CA 0.276 56.561 56.100 0.308 0.000 1.038 53 R CB 0.161 30.574 30.300 0.188 0.000 1.009 53 R HN 0.696 nan 8.270 nan 0.000 0.512 54 T N -2.766 111.944 114.554 0.261 0.000 2.887 54 T HA 0.314 4.664 4.350 -0.000 0.000 0.292 54 T C 0.740 175.258 174.700 -0.303 0.000 1.087 54 T CA -0.860 61.319 62.100 0.131 0.000 1.009 54 T CB 1.650 70.631 68.868 0.188 0.000 1.203 54 T HN -0.094 nan 8.240 nan 0.000 0.518 55 L N 0.486 121.467 121.223 -0.403 0.000 2.191 55 L HA 0.090 4.430 4.340 -0.000 0.000 0.212 55 L C 2.101 178.790 176.870 -0.302 0.000 1.103 55 L CA 1.600 56.034 54.840 -0.677 0.000 0.769 55 L CB -1.265 40.533 42.059 -0.435 0.000 0.908 55 L HN 0.843 nan 8.230 nan 0.000 0.438 56 Y N 0.072 120.267 120.300 -0.175 0.000 2.200 56 Y HA -0.224 4.326 4.550 -0.000 0.000 0.290 56 Y C 2.155 178.038 175.900 -0.029 0.000 1.137 56 Y CA 1.921 59.978 58.100 -0.072 0.000 1.163 56 Y CB -0.196 38.295 38.460 0.053 0.000 0.988 56 Y HN 0.285 nan 8.280 nan 0.000 0.518 57 D N -0.607 119.844 120.400 0.085 0.000 2.123 57 D HA -0.238 4.402 4.640 -0.000 0.000 0.196 57 D C 1.854 178.167 176.300 0.020 0.000 0.992 57 D CA 1.601 55.641 54.000 0.067 0.000 0.833 57 D CB -0.753 40.154 40.800 0.178 0.000 0.954 57 D HN 0.470 nan 8.370 nan 0.000 0.455 58 Y N 1.638 121.848 120.300 -0.150 0.000 2.242 58 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 58 Y C 2.006 177.840 175.900 -0.110 0.000 1.137 58 Y CA 1.326 59.384 58.100 -0.070 0.000 1.181 58 Y CB -0.423 37.973 38.460 -0.108 0.000 0.989 58 Y HN -0.125 nan 8.280 nan 0.000 0.527 59 T N 1.312 115.695 114.554 -0.286 0.000 3.113 59 T HA -0.036 4.313 4.350 -0.000 0.000 0.256 59 T C 1.810 176.295 174.700 -0.359 0.000 1.131 59 T CA 0.568 62.447 62.100 -0.369 0.000 1.074 59 T CB -0.366 68.324 68.868 -0.297 0.000 0.944 59 T HN 0.225 nan 8.240 nan 0.000 0.516 60 L N 2.518 123.494 121.223 -0.411 0.000 2.034 60 L HA -0.102 4.238 4.340 -0.000 0.000 0.217 60 L C -0.921 175.836 176.870 -0.187 0.000 1.077 60 L CA 2.243 56.858 54.840 -0.376 0.000 0.769 60 L CB -1.301 40.607 42.059 -0.253 0.000 0.890 60 L HN 0.126 nan 8.230 nan 0.000 0.435 61 P HA -0.104 nan 4.420 nan 0.000 0.218 61 P C 0.725 177.971 177.300 -0.089 0.000 1.148 61 P CA 0.751 63.806 63.100 -0.076 0.000 0.822 61 P CB -0.071 31.605 31.700 -0.040 0.000 0.784 68 S N 0.728 116.360 115.700 -0.114 0.000 2.603 68 S HA 0.220 4.690 4.470 -0.000 0.000 0.220 68 S C 0.609 175.168 174.600 -0.068 0.000 0.967 68 S CA -0.312 57.850 58.200 -0.063 0.000 0.920 68 S CB -0.129 63.047 63.200 -0.040 0.000 0.773 68 S HN 0.124 nan 8.310 nan 0.000 0.529 69 L N 3.114 124.267 121.223 -0.117 0.000 2.456 69 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 69 L C 0.753 177.584 176.870 -0.066 0.000 1.189 69 L CA 0.252 55.034 54.840 -0.097 0.000 0.846 69 L CB 0.347 42.306 42.059 -0.167 0.000 1.111 69 L HN 0.152 nan 8.230 nan 0.000 0.475 70 S N 1.996 117.672 115.700 -0.040 0.000 2.569 70 S HA 0.114 4.584 4.470 -0.000 0.000 0.274 70 S C 1.421 176.000 174.600 -0.034 0.000 1.353 70 S CA -0.016 58.166 58.200 -0.029 0.000 1.023 70 S CB 0.694 63.883 63.200 -0.019 0.000 0.876 70 S HN 0.800 nan 8.310 nan 0.000 0.540 71 A N 2.088 124.895 122.820 -0.021 0.000 1.869 71 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 71 A C 1.388 178.957 177.584 -0.024 0.000 1.203 71 A CA 2.000 54.027 52.037 -0.016 0.000 0.638 71 A CB -0.582 18.414 19.000 -0.007 0.000 0.831 71 A HN 0.913 nan 8.150 nan 0.000 0.450 72 D N -0.850 119.536 120.400 -0.023 0.000 2.895 72 D HA 0.134 4.774 4.640 -0.000 0.000 0.258 72 D C -0.070 176.205 176.300 -0.041 0.000 1.311 72 D CA -0.198 53.786 54.000 -0.027 0.000 0.843 72 D CB -0.172 40.623 40.800 -0.008 0.000 1.055 72 D HN 0.584 nan 8.370 nan 0.000 0.486 73 E N 1.274 121.435 120.200 -0.065 0.000 2.129 73 E HA 0.199 4.549 4.350 -0.000 0.000 0.268 73 E C -0.625 175.869 176.600 -0.175 0.000 0.900 73 E CA -0.714 55.639 56.400 -0.079 0.000 0.755 73 E CB 0.944 30.621 29.700 -0.038 0.000 1.117 73 E HN -0.077 nan 8.360 nan 0.000 0.410 74 K N 1.923 122.146 120.400 -0.295 0.000 2.211 74 K HA 0.545 4.865 4.320 -0.000 0.000 0.237 74 K C -0.087 176.220 176.600 -0.488 0.000 1.002 74 K CA -0.794 55.142 56.287 -0.584 0.000 0.885 74 K CB 1.804 33.476 32.500 -1.380 0.000 1.136 74 K HN 0.453 nan 8.250 nan 0.000 0.448 75 V N -2.646 116.962 119.914 -0.510 0.000 3.181 75 V HA 0.615 4.735 4.120 -0.000 0.000 0.308 75 V C -0.722 175.186 176.094 -0.310 0.000 1.214 75 V CA -1.126 60.945 62.300 -0.381 0.000 1.053 75 V CB 1.933 33.462 31.823 -0.490 0.000 1.069 75 V HN 0.631 nan 8.190 nan 0.000 0.441 76 I N 2.355 122.707 120.570 -0.363 0.000 2.355 76 I HA 0.448 4.618 4.170 -0.000 0.000 0.288 76 I C -0.606 175.339 176.117 -0.287 0.000 0.999 76 I CA -0.462 60.633 61.300 -0.342 0.000 1.163 76 I CB 1.626 39.231 38.000 -0.658 0.000 1.316 76 I HN 0.468 nan 8.210 nan 0.000 0.454 77 L N 6.978 128.069 121.223 -0.221 0.000 2.312 77 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 77 L C -0.542 176.199 176.870 -0.215 0.000 1.070 77 L CA -0.741 53.963 54.840 -0.227 0.000 0.805 77 L CB 1.560 43.481 42.059 -0.230 0.000 1.174 77 L HN 0.286 nan 8.230 nan 0.000 0.434 78 V N 2.154 121.927 119.914 -0.236 0.000 2.409 78 V HA 0.533 4.653 4.120 -0.000 0.000 0.290 78 V C 0.330 176.294 176.094 -0.216 0.000 1.017 78 V CA -0.538 61.626 62.300 -0.227 0.000 0.841 78 V CB 1.483 33.158 31.823 -0.246 0.000 1.003 78 V HN 0.869 nan 8.190 nan 0.000 0.426 79 G N 2.242 110.915 108.800 -0.211 0.000 2.372 79 G HA2 0.542 4.502 3.960 -0.000 0.000 0.323 79 G HA3 0.542 4.502 3.960 -0.000 0.000 0.323 79 G C -1.022 173.928 174.900 0.083 0.000 1.152 79 G CA -0.355 44.692 45.100 -0.088 0.000 0.906 79 G HN 0.752 nan 8.290 nan 0.000 0.460 80 H N 2.309 121.451 119.070 0.121 0.000 2.469 80 H HA 0.495 5.051 4.556 -0.000 0.000 0.342 80 H C 0.796 176.130 175.328 0.009 0.000 1.115 80 H CA 0.288 56.348 56.048 0.021 0.000 1.204 80 H CB 1.791 31.506 29.762 -0.077 0.000 1.492 80 H HN 0.724 nan 8.280 nan 0.000 0.499 81 S N 2.346 117.674 115.700 -0.620 0.000 4.112 81 S HA -0.350 4.120 4.470 -0.000 0.000 0.602 81 S C 1.540 176.127 174.600 -0.021 0.000 1.939 81 S CA 1.560 59.510 58.200 -0.417 0.000 4.230 81 S CB -1.170 61.743 63.200 -0.477 0.000 0.245 81 S HN 0.675 nan 8.310 nan 0.000 0.530 82 L N 2.948 124.300 121.223 0.215 0.000 2.261 82 L HA 0.163 4.503 4.340 -0.000 0.000 0.216 82 L C 2.310 179.386 176.870 0.343 0.000 1.114 82 L CA 2.646 57.767 54.840 0.467 0.000 0.777 82 L CB -1.256 41.110 42.059 0.510 0.000 0.910 82 L HN 0.684 nan 8.230 nan 0.000 0.440 83 G N -0.624 108.298 108.800 0.204 0.000 2.516 83 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.221 83 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.221 83 G C 0.966 175.921 174.900 0.091 0.000 1.107 83 G CA 0.500 45.662 45.100 0.104 0.000 0.747 83 G HN 0.639 nan 8.290 nan 0.000 0.567 87 L N 1.919 123.155 121.223 0.020 0.000 2.042 87 L HA 0.047 4.387 4.340 -0.000 0.000 0.210 87 L C 2.377 179.346 176.870 0.165 0.000 1.076 87 L CA 2.307 57.145 54.840 -0.004 0.000 0.749 87 L CB -1.010 40.926 42.059 -0.205 0.000 0.893 87 L HN 0.426 nan 8.230 nan 0.000 0.432 88 G N -1.092 107.868 108.800 0.268 0.000 2.469 88 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 88 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 88 G C 1.548 176.756 174.900 0.513 0.000 1.136 88 G CA 0.938 46.263 45.100 0.375 0.000 0.759 88 G HN 0.286 nan 8.290 nan 0.000 0.562 89 L N 1.311 122.749 121.223 0.358 0.000 2.056 89 L HA 0.250 4.590 4.340 -0.000 0.000 0.207 89 L C 2.461 179.466 176.870 0.224 0.000 1.078 89 L CA 0.872 55.857 54.840 0.240 0.000 0.749 89 L CB -0.987 41.109 42.059 0.062 0.000 0.901 89 L HN 0.303 nan 8.230 nan 0.000 0.433 93 K N -0.638 119.764 120.400 0.003 0.000 2.044 93 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 93 K C -0.036 176.299 176.600 -0.442 0.000 1.049 93 K CA 1.179 57.288 56.287 -0.298 0.000 0.945 93 K CB 0.112 32.302 32.500 -0.516 0.000 0.724 93 K HN 0.117 nan 8.250 nan 0.000 0.440 94 Y N 0.705 121.033 120.300 0.047 0.000 2.525 94 Y HA 0.259 4.809 4.550 -0.000 0.000 0.365 94 Y C -1.998 173.899 175.900 -0.005 0.000 0.929 94 Y CA -2.262 55.843 58.100 0.009 0.000 1.196 94 Y CB 0.929 39.378 38.460 -0.019 0.000 1.232 94 Y HN 0.167 nan 8.280 nan 0.000 0.613 95 P HA -0.256 nan 4.420 nan 0.000 0.216 95 P C 1.049 178.367 177.300 0.030 0.000 1.150 95 P CA 1.645 64.781 63.100 0.061 0.000 0.843 95 P CB 0.414 32.145 31.700 0.051 0.000 0.787 96 Q N 0.048 119.869 119.800 0.034 0.000 2.444 96 Q HA -0.007 4.333 4.340 -0.000 0.000 0.206 96 Q C 1.162 177.134 176.000 -0.046 0.000 0.948 96 Q CA 0.859 56.663 55.803 0.001 0.000 0.946 96 Q CB -0.365 28.380 28.738 0.011 0.000 1.027 96 Q HN 0.310 nan 8.270 nan 0.000 0.513 97 K N 0.712 121.085 120.400 -0.045 0.000 2.372 97 K HA 0.371 4.691 4.320 -0.000 0.000 0.200 97 K C -0.077 176.379 176.600 -0.239 0.000 1.022 97 K CA -0.034 56.166 56.287 -0.145 0.000 1.125 97 K CB 0.783 33.215 32.500 -0.113 0.000 0.855 97 K HN 0.184 nan 8.250 nan 0.000 0.524 98 I N 0.541 121.005 120.570 -0.177 0.000 2.382 98 I HA 0.170 4.339 4.170 -0.000 0.000 0.286 98 I C 0.549 176.599 176.117 -0.111 0.000 1.002 98 I CA -0.779 60.415 61.300 -0.177 0.000 1.135 98 I CB 1.086 39.031 38.000 -0.092 0.000 1.288 98 I HN 0.018 nan 8.210 nan 0.000 0.448 99 Y N 4.570 124.801 120.300 -0.115 0.000 2.163 99 Y HA 0.129 4.679 4.550 -0.000 0.000 0.288 99 Y C 1.302 177.145 175.900 -0.095 0.000 1.136 99 Y CA 0.418 58.456 58.100 -0.104 0.000 1.147 99 Y CB 0.288 38.666 38.460 -0.138 0.000 0.987 99 Y HN 0.690 nan 8.280 nan 0.000 0.509 100 A N -0.798 122.057 122.820 0.058 0.000 2.594 100 A HA 0.725 5.045 4.320 -0.000 0.000 0.296 100 A C -1.674 175.880 177.584 -0.050 0.000 1.061 100 A CA -0.356 51.682 52.037 0.002 0.000 0.689 100 A CB 0.515 19.516 19.000 0.001 0.000 1.280 100 A HN 0.105 nan 8.150 nan 0.000 0.406 101 A N 1.187 123.984 122.820 -0.039 0.000 2.258 101 A HA 0.633 4.953 4.320 -0.000 0.000 0.316 101 A C -0.550 176.969 177.584 -0.107 0.000 1.279 101 A CA -0.402 51.557 52.037 -0.129 0.000 0.876 101 A CB 0.355 19.298 19.000 -0.096 0.000 1.170 101 A HN 1.415 nan 8.150 nan 0.000 0.520 102 V N 3.067 122.855 119.914 -0.210 0.000 2.370 102 V HA 0.342 4.462 4.120 -0.000 0.000 0.279 102 V C -0.881 175.030 176.094 -0.305 0.000 1.029 102 V CA -0.147 62.082 62.300 -0.119 0.000 0.870 102 V CB 0.353 32.142 31.823 -0.057 0.000 0.984 102 V HN 0.671 nan 8.190 nan 0.000 0.451 103 F N 5.351 125.197 119.950 -0.175 0.000 2.313 103 F HA 0.461 4.988 4.527 -0.000 0.000 0.369 103 F C -0.042 175.420 175.800 -0.563 0.000 1.109 103 F CA -0.657 57.151 58.000 -0.319 0.000 1.132 103 F CB 1.292 40.085 39.000 -0.345 0.000 1.291 103 F HN 0.317 nan 8.300 nan 0.000 0.496 104 L N 4.575 125.688 121.223 -0.184 0.000 2.282 104 L HA 0.596 4.936 4.340 -0.000 0.000 0.287 104 L C 0.805 177.601 176.870 -0.123 0.000 1.075 104 L CA -0.271 54.493 54.840 -0.126 0.000 0.839 104 L CB 0.016 42.113 42.059 0.064 0.000 1.219 104 L HN 0.782 nan 8.230 nan 0.000 0.434 105 A N 3.632 126.347 122.820 -0.175 0.000 2.665 105 A HA -0.008 4.312 4.320 -0.000 0.000 0.301 105 A C 0.659 178.213 177.584 -0.049 0.000 1.509 105 A CA 1.155 53.210 52.037 0.031 0.000 0.789 105 A CB -2.054 16.986 19.000 0.067 0.000 1.024 105 A HN 1.400 nan 8.150 nan 0.000 0.460 106 A N -1.017 121.754 122.820 -0.081 0.000 2.309 106 A HA 0.929 5.249 4.320 -0.000 0.000 0.317 106 A C 0.017 177.691 177.584 0.150 0.000 1.134 106 A CA -0.663 51.359 52.037 -0.024 0.000 0.866 106 A CB 0.652 19.714 19.000 0.103 0.000 1.329 106 A HN 0.764 nan 8.150 nan 0.000 0.477 110 D N -2.228 118.155 120.400 -0.028 0.000 2.652 110 D HA 0.524 5.164 4.640 -0.000 0.000 0.285 110 D C -0.184 176.185 176.300 0.114 0.000 1.173 110 D CA -0.309 53.761 54.000 0.117 0.000 0.981 110 D CB 0.391 41.298 40.800 0.179 0.000 1.440 110 D HN 0.244 nan 8.370 nan 0.000 0.485 111 S N -1.174 114.637 115.700 0.185 0.000 2.568 111 S HA 0.250 4.720 4.470 -0.000 0.000 0.232 111 S C 1.019 175.665 174.600 0.075 0.000 0.975 111 S CA -0.218 58.086 58.200 0.173 0.000 0.949 111 S CB -0.304 63.035 63.200 0.233 0.000 0.829 111 S HN 0.311 nan 8.310 nan 0.000 0.479 112 V N 0.919 120.846 119.914 0.021 0.000 2.521 112 V HA 0.179 4.299 4.120 -0.000 0.000 0.239 112 V C 1.028 176.941 176.094 -0.301 0.000 1.053 112 V CA 0.982 63.170 62.300 -0.186 0.000 1.073 112 V CB -0.639 30.965 31.823 -0.365 0.000 0.746 112 V HN 0.508 nan 8.190 nan 0.000 0.476 113 H N -0.217 118.746 119.070 -0.179 0.000 2.523 113 H HA 0.400 4.956 4.556 -0.000 0.000 0.317 113 H C 0.142 175.449 175.328 -0.035 0.000 1.511 113 H CA -1.011 54.895 56.048 -0.238 0.000 1.499 113 H CB -0.179 29.141 29.762 -0.737 0.000 1.742 113 H HN 0.152 nan 8.280 nan 0.000 0.750 114 N N -0.601 118.209 118.700 0.182 0.000 2.344 114 N HA -0.019 4.721 4.740 -0.000 0.000 0.236 114 N C 0.789 176.456 175.510 0.261 0.000 1.279 114 N CA 0.320 53.476 53.050 0.177 0.000 0.882 114 N CB 0.353 38.952 38.487 0.186 0.000 1.110 114 N HN 0.433 nan 8.380 nan 0.000 0.436 115 S N -0.504 115.322 115.700 0.209 0.000 2.419 115 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 115 S C 1.453 176.284 174.600 0.385 0.000 1.016 115 S CA 1.184 59.575 58.200 0.318 0.000 0.974 115 S CB -0.266 63.029 63.200 0.158 0.000 0.786 115 S HN 0.731 nan 8.310 nan 0.000 0.492 116 S N 0.526 116.405 115.700 0.298 0.000 2.605 116 S HA 0.180 4.650 4.470 -0.000 0.000 0.217 116 S C 1.220 175.990 174.600 0.282 0.000 0.958 116 S CA -0.446 57.909 58.200 0.259 0.000 0.919 116 S CB -0.562 62.752 63.200 0.190 0.000 0.780 116 S HN 0.351 nan 8.310 nan 0.000 0.507 117 F N 4.011 124.071 119.950 0.183 0.000 2.027 117 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 117 F C 2.303 178.248 175.800 0.242 0.000 1.129 117 F CA 2.296 60.398 58.000 0.170 0.000 1.195 117 F CB -0.938 38.134 39.000 0.121 0.000 0.960 117 F HN 0.216 nan 8.300 nan 0.000 0.485 118 V N -0.731 119.296 119.914 0.188 0.000 2.594 118 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 118 V C 2.270 178.547 176.094 0.305 0.000 1.069 118 V CA 2.005 64.483 62.300 0.297 0.000 1.082 118 V CB -1.177 30.911 31.823 0.442 0.000 0.680 118 V HN 0.502 nan 8.190 nan 0.000 0.469 119 L N -0.168 121.099 121.223 0.074 0.000 2.109 119 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 119 L C 2.872 179.765 176.870 0.038 0.000 1.086 119 L CA 1.807 56.590 54.840 -0.095 0.000 0.760 119 L CB -0.546 41.426 42.059 -0.144 0.000 0.910 119 L HN 0.350 nan 8.230 nan 0.000 0.437 120 E N -0.466 119.760 120.200 0.043 0.000 2.072 120 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 120 E C 2.278 178.857 176.600 -0.035 0.000 0.985 120 E CA 0.805 57.218 56.400 0.022 0.000 0.801 120 E CB 0.067 29.800 29.700 0.056 0.000 0.750 120 E HN 0.403 nan 8.360 nan 0.000 0.452 121 Q N -0.109 119.630 119.800 -0.101 0.000 2.079 121 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 121 Q C 2.020 177.972 176.000 -0.080 0.000 0.974 121 Q CA 1.261 56.944 55.803 -0.200 0.000 0.840 121 Q CB -0.588 27.834 28.738 -0.527 0.000 0.898 121 Q HN 0.425 nan 8.270 nan 0.000 0.430 122 Y N 2.132 122.370 120.300 -0.103 0.000 2.128 122 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 122 Y C 2.071 177.832 175.900 -0.231 0.000 1.154 122 Y CA 2.034 59.846 58.100 -0.481 0.000 1.149 122 Y CB -0.441 37.685 38.460 -0.556 0.000 0.976 122 Y HN 0.195 nan 8.280 nan 0.000 0.505 123 N N 0.266 118.932 118.700 -0.057 0.000 2.289 123 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 123 N C 1.405 176.839 175.510 -0.128 0.000 1.016 123 N CA 1.728 54.757 53.050 -0.036 0.000 0.872 123 N CB -0.160 38.370 38.487 0.072 0.000 0.973 123 N HN 0.591 nan 8.380 nan 0.000 0.433 124 E N -0.781 119.329 120.200 -0.149 0.000 2.299 124 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 124 E C 1.780 178.273 176.600 -0.179 0.000 0.998 124 E CA 0.371 56.689 56.400 -0.136 0.000 0.851 124 E CB 0.196 29.828 29.700 -0.114 0.000 0.795 124 E HN 0.406 nan 8.360 nan 0.000 0.492 125 R N 0.402 120.745 120.500 -0.262 0.000 2.112 125 R HA 0.068 4.408 4.340 -0.000 0.000 0.216 125 R C 0.662 176.777 176.300 -0.308 0.000 1.080 125 R CA 0.602 56.547 56.100 -0.258 0.000 0.996 125 R CB -0.016 30.129 30.300 -0.259 0.000 0.902 125 R HN -0.078 nan 8.270 nan 0.000 0.449 126 T N 5.120 119.388 114.554 -0.477 0.000 2.750 126 T HA 0.110 4.459 4.350 -0.000 0.000 0.286 126 T C -2.123 172.414 174.700 -0.271 0.000 0.911 126 T CA -0.964 60.830 62.100 -0.510 0.000 1.130 126 T CB 0.819 69.144 68.868 -0.907 0.000 0.873 126 T HN 0.115 nan 8.240 nan 0.000 0.536 127 P HA 0.193 nan 4.420 nan 0.000 0.272 127 P C 0.752 178.039 177.300 -0.020 0.000 1.223 127 P CA -0.367 62.681 63.100 -0.087 0.000 0.784 127 P CB 0.796 32.451 31.700 -0.076 0.000 0.923 128 A N 2.892 125.758 122.820 0.077 0.000 1.986 128 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 128 A C 1.903 179.610 177.584 0.206 0.000 1.171 128 A CA 1.892 54.058 52.037 0.214 0.000 0.640 128 A CB -1.070 18.008 19.000 0.129 0.000 0.811 128 A HN 0.589 nan 8.150 nan 0.000 0.451 129 E N 0.452 120.707 120.200 0.093 0.000 2.110 129 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 129 E C 1.647 178.297 176.600 0.083 0.000 0.988 129 E CA 1.364 57.814 56.400 0.084 0.000 0.804 129 E CB -0.409 29.315 29.700 0.041 0.000 0.745 129 E HN 0.664 nan 8.360 nan 0.000 0.458 130 N N -0.261 118.434 118.700 -0.009 0.000 2.272 130 N HA -0.147 4.593 4.740 -0.000 0.000 0.185 130 N C 0.883 176.430 175.510 0.062 0.000 1.014 130 N CA 0.883 53.895 53.050 -0.063 0.000 0.870 130 N CB -0.274 38.059 38.487 -0.256 0.000 0.975 130 N HN 0.347 nan 8.380 nan 0.000 0.433 131 W N 0.912 122.318 121.300 0.177 0.000 2.595 131 W HA 0.166 4.826 4.660 -0.000 0.000 0.257 131 W C 1.039 177.636 176.519 0.130 0.000 1.267 131 W CA -0.176 57.226 57.345 0.096 0.000 1.300 131 W CB -0.074 29.465 29.460 0.132 0.000 1.120 131 W HN -0.043 nan 8.180 nan 0.000 0.618 132 L N -0.199 121.229 121.223 0.342 0.000 5.531 132 L HA -0.448 3.891 4.340 -0.000 0.000 0.053 132 L C 1.414 178.389 176.870 0.175 0.000 2.831 132 L CA 1.864 56.835 54.840 0.219 0.000 1.552 132 L CB -1.312 40.867 42.059 0.201 0.000 2.889 132 L HN 0.099 nan 8.230 nan 0.000 0.964 133 D N -0.628 119.855 120.400 0.138 0.000 2.358 133 D HA 0.094 4.734 4.640 -0.000 0.000 0.224 133 D C 0.364 176.692 176.300 0.048 0.000 1.123 133 D CA 0.212 54.261 54.000 0.082 0.000 0.833 133 D CB -0.239 40.588 40.800 0.045 0.000 0.946 133 D HN 0.307 nan 8.370 nan 0.000 0.505 134 T N 1.318 115.894 114.554 0.037 0.000 2.902 134 T HA 0.053 4.403 4.350 -0.000 0.000 0.301 134 T C 0.255 174.823 174.700 -0.221 0.000 1.012 134 T CA 0.055 62.072 62.100 -0.138 0.000 1.151 134 T CB 0.802 69.518 68.868 -0.255 0.000 0.946 134 T HN 0.139 nan 8.240 nan 0.000 0.542 135 Q N 2.100 121.738 119.800 -0.269 0.000 2.278 135 Q HA 0.405 4.745 4.340 -0.000 0.000 0.257 135 Q C -1.118 174.628 176.000 -0.424 0.000 0.928 135 Q CA -0.286 55.406 55.803 -0.184 0.000 0.932 135 Q CB 1.048 29.795 28.738 0.016 0.000 1.221 135 Q HN 0.531 nan 8.270 nan 0.000 0.434 136 F N 3.168 123.057 119.950 -0.102 0.000 2.445 136 F HA 0.447 4.974 4.527 -0.000 0.000 0.348 136 F C -0.503 175.250 175.800 -0.079 0.000 1.125 136 F CA -0.483 57.433 58.000 -0.141 0.000 0.983 136 F CB 0.945 39.809 39.000 -0.225 0.000 1.198 136 F HN 0.251 nan 8.300 nan 0.000 0.436 137 L N 5.830 127.111 121.223 0.096 0.000 2.386 137 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 137 L C -2.521 174.416 176.870 0.111 0.000 0.993 137 L CA -2.100 52.784 54.840 0.073 0.000 0.819 137 L CB 2.828 44.904 42.059 0.029 0.000 1.294 137 L HN 0.287 nan 8.230 nan 0.000 0.414 138 P HA 0.184 nan 4.420 nan 0.000 0.282 138 P C -1.151 176.234 177.300 0.143 0.000 1.249 138 P CA -0.126 63.009 63.100 0.058 0.000 0.806 138 P CB 0.967 32.667 31.700 0.001 0.000 0.984 139 Y N -0.228 120.053 120.300 -0.030 0.000 2.830 139 Y HA 0.581 5.131 4.550 -0.000 0.000 0.255 139 Y C 0.447 176.340 175.900 -0.011 0.000 1.130 139 Y CA -0.566 57.520 58.100 -0.025 0.000 1.217 139 Y CB -0.180 38.259 38.460 -0.035 0.000 1.296 139 Y HN 0.377 nan 8.280 nan 0.000 0.571 140 G N 1.037 109.695 108.800 -0.237 0.000 3.247 140 G HA2 0.670 4.630 3.960 -0.000 0.000 0.163 140 G HA3 0.670 4.630 3.960 -0.000 0.000 0.163 140 G C -0.827 174.017 174.900 -0.093 0.000 1.206 140 G CA -0.400 44.576 45.100 -0.208 0.000 0.918 140 G HN 0.581 nan 8.290 nan 0.000 0.625 141 S N -1.143 114.506 115.700 -0.085 0.000 2.588 141 S HA 0.537 5.006 4.470 -0.000 0.000 0.269 141 S C -2.404 172.167 174.600 -0.048 0.000 1.157 141 S CA -0.598 57.572 58.200 -0.050 0.000 0.824 141 S CB 2.118 65.300 63.200 -0.030 0.000 1.126 141 S HN 0.350 nan 8.310 nan 0.000 0.464 142 P HA -0.162 nan 4.420 nan 0.000 0.218 142 P C 0.880 178.164 177.300 -0.027 0.000 1.146 142 P CA 1.542 64.624 63.100 -0.031 0.000 0.813 142 P CB -0.126 31.560 31.700 -0.023 0.000 0.778 143 E N 0.901 121.086 120.200 -0.024 0.000 2.077 143 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 143 E C 0.468 177.055 176.600 -0.022 0.000 0.989 143 E CA 1.041 57.429 56.400 -0.019 0.000 0.800 143 E CB -0.373 29.318 29.700 -0.015 0.000 0.746 143 E HN 0.547 nan 8.360 nan 0.000 0.452 144 E N -0.040 120.141 120.200 -0.031 0.000 2.874 144 E HA 0.211 4.561 4.350 -0.000 0.000 0.320 144 E C -2.762 173.798 176.600 -0.067 0.000 1.141 144 E CA -2.127 54.252 56.400 -0.035 0.000 0.774 144 E CB 0.795 30.482 29.700 -0.022 0.000 1.542 144 E HN -0.146 nan 8.360 nan 0.000 0.380 145 P HA 0.005 nan 4.420 nan 0.000 0.263 145 P C -0.582 176.622 177.300 -0.161 0.000 1.195 145 P CA 0.185 63.223 63.100 -0.104 0.000 0.762 145 P CB 0.830 32.487 31.700 -0.072 0.000 0.799 146 L N 3.382 124.430 121.223 -0.291 0.000 2.408 146 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 146 L C 0.138 176.716 176.870 -0.487 0.000 0.986 146 L CA -0.329 54.196 54.840 -0.526 0.000 0.820 146 L CB 2.476 43.902 42.059 -1.056 0.000 1.303 146 L HN 0.255 nan 8.230 nan 0.000 0.411 147 T N 0.370 114.757 114.554 -0.279 0.000 2.928 147 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 147 T C -0.233 174.542 174.700 0.125 0.000 1.000 147 T CA -0.689 61.399 62.100 -0.020 0.000 0.989 147 T CB 1.843 70.701 68.868 -0.017 0.000 1.005 147 T HN 0.696 nan 8.240 nan 0.000 0.442 151 F N 3.908 123.552 119.950 -0.511 0.000 2.572 151 F HA 0.470 4.997 4.527 -0.000 0.000 0.370 151 F C 1.313 176.790 175.800 -0.538 0.000 1.103 151 F CA 0.203 57.989 58.000 -0.358 0.000 1.286 151 F CB 0.089 39.115 39.000 0.043 0.000 1.105 151 F HN 0.551 nan 8.300 nan 0.000 0.583 152 G N 3.403 112.187 108.800 -0.028 0.000 2.502 152 G HA2 0.421 4.381 3.960 -0.000 0.000 0.305 152 G HA3 0.421 4.381 3.960 -0.000 0.000 0.305 152 G C -1.788 173.112 174.900 -0.000 0.000 1.190 152 G CA -1.318 43.735 45.100 -0.079 0.000 0.933 152 G HN 0.399 nan 8.290 nan 0.000 0.503 153 P HA -0.137 nan 4.420 nan 0.000 0.216 153 P C 1.231 178.515 177.300 -0.027 0.000 1.150 153 P CA 1.320 64.400 63.100 -0.033 0.000 0.837 153 P CB 0.344 32.024 31.700 -0.033 0.000 0.786 154 K N -1.102 119.272 120.400 -0.043 0.000 2.062 154 K HA -0.083 4.236 4.320 -0.000 0.000 0.205 154 K C 2.206 178.715 176.600 -0.152 0.000 1.051 154 K CA 0.982 57.164 56.287 -0.174 0.000 0.941 154 K CB -0.646 31.712 32.500 -0.237 0.000 0.719 154 K HN 0.075 nan 8.250 nan 0.000 0.440 155 F N 1.980 121.855 119.950 -0.125 0.000 2.171 155 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 155 F C 1.718 177.486 175.800 -0.053 0.000 1.090 155 F CA 1.155 59.108 58.000 -0.079 0.000 1.293 155 F CB 0.010 38.996 39.000 -0.022 0.000 1.013 155 F HN -0.098 nan 8.300 nan 0.000 0.486 156 L N -0.206 121.011 121.223 -0.010 0.000 2.027 156 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 156 L C 2.822 179.717 176.870 0.041 0.000 1.074 156 L CA 1.175 56.017 54.840 0.002 0.000 0.745 156 L CB -1.149 40.913 42.059 0.004 0.000 0.898 156 L HN 0.233 nan 8.230 nan 0.000 0.433 157 A N -1.006 121.834 122.820 0.033 0.000 1.929 157 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 157 A C 2.014 179.710 177.584 0.187 0.000 1.176 157 A CA 1.263 53.377 52.037 0.127 0.000 0.628 157 A CB -0.730 18.366 19.000 0.161 0.000 0.816 157 A HN 0.489 nan 8.150 nan 0.000 0.444 158 H N -1.295 117.720 119.070 -0.092 0.000 2.431 158 H HA 0.079 4.635 4.556 -0.000 0.000 0.295 158 H C 1.387 176.594 175.328 -0.201 0.000 1.038 158 H CA 0.924 56.905 56.048 -0.112 0.000 1.360 158 H CB 0.302 30.014 29.762 -0.083 0.000 1.433 158 H HN 0.274 nan 8.280 nan 0.000 0.536 159 K N 0.407 120.646 120.400 -0.269 0.000 2.335 159 K HA 0.160 4.480 4.320 -0.000 0.000 0.195 159 K C 1.750 178.085 176.600 -0.442 0.000 1.058 159 K CA 0.261 56.256 56.287 -0.486 0.000 0.988 159 K CB 0.926 32.820 32.500 -1.010 0.000 0.880 159 K HN 0.258 nan 8.250 nan 0.000 0.513 160 L N -1.405 119.619 121.223 -0.332 0.000 2.547 160 L HA 0.167 4.507 4.340 -0.000 0.000 0.218 160 L C 0.847 177.668 176.870 -0.082 0.000 1.048 160 L CA 0.386 55.139 54.840 -0.146 0.000 0.859 160 L CB 0.113 42.157 42.059 -0.024 0.000 1.128 160 L HN -0.040 nan 8.230 nan 0.000 0.483 161 Y N 1.038 121.309 120.300 -0.050 0.000 2.636 161 Y HA 0.078 4.628 4.550 -0.000 0.000 0.260 161 Y C 2.251 178.143 175.900 -0.014 0.000 1.177 161 Y CA -0.736 57.364 58.100 -0.000 0.000 1.209 161 Y CB -0.076 38.408 38.460 0.040 0.000 1.166 161 Y HN 0.181 nan 8.280 nan 0.000 0.531 162 Q N 0.878 120.721 119.800 0.072 0.000 2.308 162 Q HA -0.156 4.184 4.340 -0.000 0.000 0.209 162 Q C 0.501 176.509 176.000 0.014 0.000 0.985 162 Q CA 1.835 57.651 55.803 0.023 0.000 0.881 162 Q CB -0.267 28.453 28.738 -0.031 0.000 0.917 162 Q HN 0.593 nan 8.270 nan 0.000 0.443 163 L N 0.120 121.350 121.223 0.011 0.000 2.959 163 L HA 0.320 4.660 4.340 -0.000 0.000 0.259 163 L C 0.143 177.023 176.870 0.016 0.000 1.185 163 L CA -0.641 54.200 54.840 0.002 0.000 0.998 163 L CB 0.804 42.853 42.059 -0.018 0.000 1.337 163 L HN 0.067 nan 8.230 nan 0.000 0.555 164 C N 0.248 119.583 119.300 0.059 0.000 2.335 164 C HA 0.466 4.925 4.460 -0.000 0.000 0.363 164 C C 1.351 176.404 174.990 0.105 0.000 1.198 164 C CA -0.739 58.334 59.018 0.091 0.000 2.279 164 C CB 1.599 29.450 27.740 0.185 0.000 2.334 164 C HN 0.547 nan 8.230 nan 0.000 0.559 165 S N 2.643 118.404 115.700 0.101 0.000 2.584 165 S HA 0.139 4.608 4.470 -0.000 0.000 0.270 165 S C -1.392 173.263 174.600 0.093 0.000 1.346 165 S CA -0.443 57.808 58.200 0.084 0.000 1.018 165 S CB 0.296 63.543 63.200 0.079 0.000 0.899 165 S HN 0.722 nan 8.310 nan 0.000 0.542 166 P HA -0.065 nan 4.420 nan 0.000 0.220 166 P C 0.708 178.031 177.300 0.038 0.000 1.148 166 P CA 1.060 64.185 63.100 0.042 0.000 0.803 166 P CB 0.087 31.803 31.700 0.026 0.000 0.782 167 E N 0.299 120.533 120.200 0.056 0.000 2.072 167 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 167 E C 1.895 178.542 176.600 0.079 0.000 0.985 167 E CA 1.117 57.550 56.400 0.054 0.000 0.801 167 E CB -0.837 28.906 29.700 0.071 0.000 0.750 167 E HN 0.207 nan 8.360 nan 0.000 0.452 168 D N -0.009 120.481 120.400 0.150 0.000 2.144 168 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 168 D C 1.888 178.273 176.300 0.141 0.000 0.984 168 D CA 0.583 54.732 54.000 0.248 0.000 0.834 168 D CB -0.145 40.863 40.800 0.347 0.000 0.955 168 D HN 0.083 nan 8.370 nan 0.000 0.465 169 L N 0.802 122.046 121.223 0.035 0.000 2.093 169 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 169 L C 2.065 178.827 176.870 -0.180 0.000 1.085 169 L CA 1.560 56.284 54.840 -0.194 0.000 0.755 169 L CB -0.665 41.336 42.059 -0.097 0.000 0.904 169 L HN -0.053 nan 8.230 nan 0.000 0.435 170 A N -0.751 122.015 122.820 -0.089 0.000 1.930 170 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 170 A C 2.210 179.711 177.584 -0.138 0.000 1.175 170 A CA 1.684 53.663 52.037 -0.096 0.000 0.627 170 A CB -0.905 18.059 19.000 -0.061 0.000 0.815 170 A HN 0.460 nan 8.150 nan 0.000 0.443 171 L N -0.131 121.018 121.223 -0.124 0.000 2.017 171 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 171 L C 2.694 179.356 176.870 -0.347 0.000 1.073 171 L CA 2.234 56.942 54.840 -0.219 0.000 0.745 171 L CB -0.824 41.160 42.059 -0.124 0.000 0.894 171 L HN 0.339 nan 8.230 nan 0.000 0.432 172 A N -1.465 121.230 122.820 -0.207 0.000 1.877 172 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 172 A C 2.361 179.815 177.584 -0.216 0.000 1.186 172 A CA 2.019 53.952 52.037 -0.173 0.000 0.620 172 A CB -1.043 17.821 19.000 -0.227 0.000 0.822 172 A HN 0.526 nan 8.150 nan 0.000 0.443 173 S N 0.310 115.885 115.700 -0.208 0.000 2.419 173 S HA -0.133 4.336 4.470 -0.000 0.000 0.235 173 S C 2.092 176.619 174.600 -0.122 0.000 1.019 173 S CA 1.622 59.737 58.200 -0.142 0.000 0.982 173 S CB -0.322 62.806 63.200 -0.121 0.000 0.789 173 S HN 0.891 nan 8.310 nan 0.000 0.490 174 S N 0.106 115.695 115.700 -0.183 0.000 2.524 174 S HA 0.293 4.762 4.470 -0.000 0.000 0.216 174 S C 1.323 175.786 174.600 -0.229 0.000 0.987 174 S CA -0.044 58.050 58.200 -0.177 0.000 0.909 174 S CB -0.114 62.972 63.200 -0.191 0.000 0.781 174 S HN 0.410 nan 8.310 nan 0.000 0.521 175 L N 1.541 122.563 121.223 -0.335 0.000 2.717 175 L HA 0.341 4.681 4.340 -0.000 0.000 0.239 175 L C 0.475 177.281 176.870 -0.107 0.000 1.086 175 L CA -0.158 54.439 54.840 -0.405 0.000 0.897 175 L CB 0.513 41.901 42.059 -1.118 0.000 1.214 175 L HN 0.247 nan 8.230 nan 0.000 0.508 176 V N -0.046 119.863 119.914 -0.008 0.000 2.788 176 V HA 0.143 4.263 4.120 -0.000 0.000 0.307 176 V C -0.005 176.268 176.094 0.299 0.000 1.069 176 V CA -0.269 62.114 62.300 0.138 0.000 1.173 176 V CB 0.179 32.041 31.823 0.064 0.000 0.925 176 V HN 0.289 nan 8.190 nan 0.000 0.492 177 R N 3.873 124.556 120.500 0.306 0.000 2.837 177 R HA 0.571 4.911 4.340 -0.000 0.000 0.271 177 R C -2.806 173.633 176.300 0.232 0.000 0.993 177 R CA -2.075 54.163 56.100 0.229 0.000 0.931 177 R CB 2.227 32.580 30.300 0.087 0.000 1.206 177 R HN 0.569 nan 8.270 nan 0.000 0.474 178 P HA -0.033 nan 4.420 nan 0.000 0.267 178 P C -0.636 176.606 177.300 -0.097 0.000 1.200 178 P CA 0.301 63.370 63.100 -0.053 0.000 0.772 178 P CB 1.367 32.875 31.700 -0.321 0.000 0.855 179 S N 0.806 116.400 115.700 -0.175 0.000 3.331 179 S HA 0.722 5.192 4.470 -0.000 0.000 0.316 179 S C -0.961 173.424 174.600 -0.357 0.000 1.104 179 S CA -0.361 57.691 58.200 -0.247 0.000 0.977 179 S CB 0.989 64.074 63.200 -0.192 0.000 1.370 179 S HN 0.656 nan 8.310 nan 0.000 0.731 180 S N -0.586 114.827 115.700 -0.477 0.000 2.580 180 S HA 0.427 4.897 4.470 -0.000 0.000 0.281 180 S C -0.544 173.751 174.600 -0.508 0.000 1.129 180 S CA -0.593 57.236 58.200 -0.618 0.000 0.862 180 S CB 0.604 63.144 63.200 -1.100 0.000 1.090 180 S HN 0.574 nan 8.310 nan 0.000 0.451 181 L N 2.993 124.073 121.223 -0.237 0.000 2.509 181 L HA 0.378 4.717 4.340 -0.000 0.000 0.222 181 L C 0.087 177.049 176.870 0.155 0.000 1.123 181 L CA 0.226 55.084 54.840 0.029 0.000 0.856 181 L CB -0.482 41.615 42.059 0.063 0.000 0.985 181 L HN 0.781 nan 8.230 nan 0.000 0.456 185 D N 1.770 122.256 120.400 0.143 0.000 2.104 185 D HA -0.069 4.571 4.640 -0.000 0.000 0.194 185 D C 2.095 178.487 176.300 0.154 0.000 0.994 185 D CA 1.358 55.453 54.000 0.158 0.000 0.830 185 D CB -0.071 40.882 40.800 0.255 0.000 0.959 185 D HN 0.113 nan 8.370 nan 0.000 0.452 186 L N 0.315 121.674 121.223 0.225 0.000 2.083 186 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 186 L C 2.587 179.538 176.870 0.135 0.000 1.083 186 L CA 1.358 56.338 54.840 0.235 0.000 0.752 186 L CB -0.601 41.625 42.059 0.278 0.000 0.899 186 L HN 0.181 nan 8.230 nan 0.000 0.433 187 S N -1.039 114.728 115.700 0.112 0.000 2.474 187 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 187 S C 1.687 176.310 174.600 0.039 0.000 0.997 187 S CA 0.885 59.136 58.200 0.085 0.000 0.949 187 S CB -0.044 63.201 63.200 0.075 0.000 0.766 187 S HN 0.221 nan 8.310 nan 0.000 0.517 188 K N 0.732 121.136 120.400 0.007 0.000 2.402 188 K HA 0.569 4.889 4.320 -0.000 0.000 0.204 188 K C 0.320 176.856 176.600 -0.107 0.000 1.056 188 K CA 0.349 56.615 56.287 -0.036 0.000 1.069 188 K CB 1.016 33.499 32.500 -0.028 0.000 0.888 188 K HN 0.459 nan 8.250 nan 0.000 0.546 189 A N 0.765 123.486 122.820 -0.165 0.000 2.269 189 A HA 0.553 4.873 4.320 -0.000 0.000 0.319 189 A C -0.674 176.682 177.584 -0.381 0.000 1.110 189 A CA -0.448 51.356 52.037 -0.389 0.000 0.847 189 A CB 0.659 19.201 19.000 -0.763 0.000 1.161 189 A HN 0.076 nan 8.150 nan 0.000 0.497 190 K N 1.190 121.304 120.400 -0.478 0.000 2.762 190 K HA 0.349 4.669 4.320 -0.000 0.000 0.180 190 K C -0.946 175.399 176.600 -0.424 0.000 1.067 190 K CA -0.194 55.891 56.287 -0.335 0.000 0.973 190 K CB 0.024 32.403 32.500 -0.202 0.000 1.290 190 K HN 0.784 nan 8.250 nan 0.000 0.604 191 Y N 0.683 120.641 120.300 -0.569 0.000 2.395 191 Y HA 0.022 4.572 4.550 -0.000 0.000 0.293 191 Y C 0.068 175.515 175.900 -0.755 0.000 1.123 191 Y CA 0.258 57.866 58.100 -0.821 0.000 1.227 191 Y CB 0.341 37.971 38.460 -1.384 0.000 1.012 191 Y HN 0.235 nan 8.280 nan 0.000 0.552 192 F N -0.308 119.670 119.950 0.048 0.000 2.507 192 F HA 0.505 5.032 4.527 -0.000 0.000 0.325 192 F C 0.119 175.933 175.800 0.023 0.000 1.116 192 F CA -1.737 56.227 58.000 -0.059 0.000 0.930 192 F CB 1.205 39.903 39.000 -0.503 0.000 1.146 192 F HN -0.359 nan 8.300 nan 0.000 0.447 193 T N -2.577 112.150 114.554 0.289 0.000 2.916 193 T HA 0.254 4.604 4.350 -0.000 0.000 0.292 193 T C 0.421 175.275 174.700 0.258 0.000 1.055 193 T CA -0.724 61.498 62.100 0.203 0.000 1.009 193 T CB 2.122 71.063 68.868 0.123 0.000 1.118 193 T HN 0.688 nan 8.240 nan 0.000 0.497 194 D N 0.249 120.754 120.400 0.176 0.000 2.178 194 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 194 D C 1.272 177.640 176.300 0.114 0.000 0.974 194 D CA 1.218 55.310 54.000 0.152 0.000 0.841 194 D CB 0.249 41.104 40.800 0.091 0.000 0.953 194 D HN 0.678 nan 8.370 nan 0.000 0.478 195 E N 0.050 120.306 120.200 0.094 0.000 2.150 195 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 195 E C 2.122 178.768 176.600 0.076 0.000 0.985 195 E CA 0.978 57.419 56.400 0.067 0.000 0.814 195 E CB 0.189 29.919 29.700 0.050 0.000 0.752 195 E HN 0.312 nan 8.360 nan 0.000 0.466 196 R N -1.171 119.400 120.500 0.120 0.000 1.966 196 R HA 0.202 4.542 4.340 -0.000 0.000 0.191 196 R C 2.104 178.508 176.300 0.173 0.000 1.542 196 R CA 0.341 56.517 56.100 0.126 0.000 1.210 196 R CB -0.849 29.528 30.300 0.127 0.000 1.039 196 R HN 0.095 nan 8.270 nan 0.000 0.476 197 F N 1.992 122.017 119.950 0.125 0.000 2.087 197 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 197 F C 1.855 177.713 175.800 0.097 0.000 1.100 197 F CA 2.108 60.195 58.000 0.144 0.000 1.226 197 F CB -0.639 38.500 39.000 0.232 0.000 0.983 197 F HN 0.146 nan 8.300 nan 0.000 0.479 198 G N -1.230 107.627 108.800 0.096 0.000 2.679 198 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.212 198 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.212 198 G C 1.464 176.313 174.900 -0.084 0.000 1.137 198 G CA 0.695 45.758 45.100 -0.061 0.000 0.787 198 G HN 0.536 nan 8.290 nan 0.000 0.534 199 S N -0.602 115.068 115.700 -0.050 0.000 2.558 199 S HA 0.246 4.716 4.470 -0.000 0.000 0.217 199 S C 0.590 175.155 174.600 -0.058 0.000 0.975 199 S CA -0.284 57.896 58.200 -0.033 0.000 0.912 199 S CB 0.305 63.506 63.200 0.002 0.000 0.776 199 S HN -0.045 nan 8.310 nan 0.000 0.526 200 V N 3.354 123.198 119.914 -0.117 0.000 2.465 200 V HA 0.297 4.417 4.120 -0.000 0.000 0.279 200 V C 0.236 176.270 176.094 -0.100 0.000 1.045 200 V CA -1.007 61.232 62.300 -0.102 0.000 0.938 200 V CB 1.041 32.791 31.823 -0.120 0.000 0.986 200 V HN 0.271 nan 8.190 nan 0.000 0.467 201 K N 5.009 125.383 120.400 -0.044 0.000 2.484 201 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 201 K C -0.020 176.578 176.600 -0.003 0.000 1.013 201 K CA 0.366 56.639 56.287 -0.024 0.000 1.029 201 K CB 0.351 32.849 32.500 -0.003 0.000 0.902 201 K HN 0.573 nan 8.250 nan 0.000 0.481 202 R N 1.194 121.701 120.500 0.012 0.000 2.514 202 R HA 0.538 4.878 4.340 -0.000 0.000 0.301 202 R C -0.649 175.720 176.300 0.114 0.000 0.962 202 R CA -0.905 55.254 56.100 0.099 0.000 0.882 202 R CB 1.669 31.985 30.300 0.026 0.000 1.143 202 R HN 0.213 nan 8.270 nan 0.000 0.452 203 V N 3.003 123.036 119.914 0.198 0.000 2.709 203 V HA 0.337 4.457 4.120 -0.000 0.000 0.308 203 V C -1.500 174.747 176.094 0.254 0.000 1.062 203 V CA -0.897 61.500 62.300 0.161 0.000 0.901 203 V CB 2.004 33.880 31.823 0.088 0.000 1.003 203 V HN 0.629 nan 8.190 nan 0.000 0.425 204 Y N 4.561 124.924 120.300 0.104 0.000 2.350 204 Y HA 0.669 5.219 4.550 -0.000 0.000 0.338 204 Y C -0.365 175.584 175.900 0.080 0.000 0.961 204 Y CA -0.952 57.220 58.100 0.119 0.000 1.100 204 Y CB 1.674 40.164 38.460 0.050 0.000 1.179 204 Y HN 0.542 nan 8.280 nan 0.000 0.454 205 I N 7.211 127.816 120.570 0.059 0.000 2.330 205 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 205 I C -0.734 175.507 176.117 0.206 0.000 1.025 205 I CA -0.865 60.502 61.300 0.111 0.000 1.197 205 I CB 0.950 38.960 38.000 0.017 0.000 1.358 205 I HN 0.263 nan 8.210 nan 0.000 0.467 206 V N 5.624 125.716 119.914 0.296 0.000 2.546 206 V HA 0.148 4.268 4.120 -0.000 0.000 0.284 206 V C 0.022 176.207 176.094 0.152 0.000 1.050 206 V CA -0.349 62.124 62.300 0.289 0.000 0.981 206 V CB 1.446 33.384 31.823 0.191 0.000 0.990 206 V HN 0.782 nan 8.190 nan 0.000 0.474 207 C N 4.151 123.537 119.300 0.143 0.000 2.258 207 C HA 0.285 4.744 4.460 -0.000 0.000 0.321 207 C C 1.957 176.992 174.990 0.076 0.000 1.168 207 C CA -0.126 58.942 59.018 0.082 0.000 1.531 207 C CB -0.006 27.775 27.740 0.068 0.000 2.095 207 C HN 1.093 nan 8.230 nan 0.000 0.449 208 T N -0.552 114.034 114.554 0.052 0.000 2.699 208 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 208 T C 0.982 175.699 174.700 0.030 0.000 1.036 208 T CA 1.625 63.749 62.100 0.040 0.000 1.147 208 T CB -0.052 68.831 68.868 0.026 0.000 0.862 208 T HN 0.660 nan 8.240 nan 0.000 0.446 209 E N 1.581 121.792 120.200 0.019 0.000 2.419 209 E HA 0.177 4.527 4.350 -0.000 0.000 0.190 209 E C -0.045 176.558 176.600 0.004 0.000 1.040 209 E CA -0.181 56.221 56.400 0.005 0.000 0.900 209 E CB -0.264 29.432 29.700 -0.008 0.000 1.054 209 E HN 0.578 nan 8.360 nan 0.000 0.462 210 D N 1.299 121.716 120.400 0.029 0.000 2.417 210 D HA -0.006 4.634 4.640 -0.000 0.000 0.250 210 D C 0.487 176.780 176.300 -0.012 0.000 1.166 210 D CA 0.353 54.374 54.000 0.036 0.000 0.881 210 D CB 0.712 41.577 40.800 0.107 0.000 1.164 210 D HN -0.073 nan 8.370 nan 0.000 0.467 211 K N 1.943 122.300 120.400 -0.072 0.000 2.374 211 K HA 0.189 4.508 4.320 -0.000 0.000 0.202 211 K C 1.437 177.923 176.600 -0.190 0.000 1.040 211 K CA -0.172 56.048 56.287 -0.112 0.000 1.085 211 K CB 1.202 33.631 32.500 -0.119 0.000 0.873 211 K HN 0.421 nan 8.250 nan 0.000 0.539 212 G N 1.031 109.667 108.800 -0.272 0.000 2.497 212 G HA2 0.104 4.064 3.960 -0.000 0.000 0.210 212 G HA3 0.104 4.064 3.960 -0.000 0.000 0.210 212 G C 0.580 175.352 174.900 -0.213 0.000 1.177 212 G CA 0.051 44.920 45.100 -0.386 0.000 0.822 212 G HN 0.070 nan 8.290 nan 0.000 0.550 213 I N 3.402 123.831 120.570 -0.234 0.000 2.555 213 I HA 0.253 4.422 4.170 -0.000 0.000 0.275 213 I C -2.294 173.887 176.117 0.106 0.000 1.082 213 I CA -2.072 59.214 61.300 -0.024 0.000 1.167 213 I CB 2.023 39.925 38.000 -0.163 0.000 1.312 213 I HN 0.025 nan 8.210 nan 0.000 0.493 214 P HA -0.110 nan 4.420 nan 0.000 0.266 214 P C 0.688 178.091 177.300 0.172 0.000 1.186 214 P CA 0.379 63.546 63.100 0.112 0.000 0.767 214 P CB 1.073 32.816 31.700 0.072 0.000 0.820 215 E N 2.071 122.342 120.200 0.118 0.000 2.130 215 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 215 E C 1.677 178.343 176.600 0.109 0.000 0.998 215 E CA 1.478 57.943 56.400 0.109 0.000 0.806 215 E CB 0.040 29.782 29.700 0.069 0.000 0.738 215 E HN 0.508 nan 8.360 nan 0.000 0.459 216 E N 0.172 120.441 120.200 0.116 0.000 2.077 216 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 216 E C 2.068 178.779 176.600 0.185 0.000 0.989 216 E CA 1.057 57.527 56.400 0.116 0.000 0.800 216 E CB -0.864 28.891 29.700 0.092 0.000 0.746 216 E HN 0.384 nan 8.360 nan 0.000 0.452 217 F N 2.205 122.223 119.950 0.113 0.000 2.186 217 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 217 F C 2.524 178.466 175.800 0.236 0.000 1.090 217 F CA 1.621 59.747 58.000 0.209 0.000 1.307 217 F CB -0.071 39.076 39.000 0.245 0.000 1.019 217 F HN -0.068 nan 8.300 nan 0.000 0.489 218 Q N -0.219 119.706 119.800 0.208 0.000 2.061 218 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 218 Q C 2.330 178.150 176.000 -0.300 0.000 0.984 218 Q CA 1.438 57.223 55.803 -0.029 0.000 0.846 218 Q CB -0.244 28.554 28.738 0.101 0.000 0.902 218 Q HN 0.264 nan 8.270 nan 0.000 0.421 219 R N -0.047 120.373 120.500 -0.132 0.000 2.091 219 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 219 R C 1.774 177.986 176.300 -0.147 0.000 1.136 219 R CA 1.295 57.310 56.100 -0.142 0.000 0.959 219 R CB -0.933 29.347 30.300 -0.032 0.000 0.856 219 R HN 0.467 nan 8.270 nan 0.000 0.437 220 W N 2.553 123.698 121.300 -0.258 0.000 2.335 220 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 220 W C 2.039 178.367 176.519 -0.318 0.000 1.213 220 W CA 1.600 58.783 57.345 -0.270 0.000 1.274 220 W CB -0.310 28.960 29.460 -0.317 0.000 1.148 220 W HN 0.162 nan 8.180 nan 0.000 0.498 221 Q N -0.031 119.404 119.800 -0.609 0.000 2.135 221 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 221 Q C 2.228 177.872 176.000 -0.593 0.000 0.981 221 Q CA 2.119 57.466 55.803 -0.759 0.000 0.856 221 Q CB -0.504 27.979 28.738 -0.425 0.000 0.902 221 Q HN 0.440 nan 8.270 nan 0.000 0.425 222 I N 0.994 121.251 120.570 -0.523 0.000 2.226 222 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 222 I C 1.522 177.455 176.117 -0.306 0.000 1.100 222 I CA 1.021 62.086 61.300 -0.393 0.000 1.374 222 I CB -0.234 37.543 38.000 -0.372 0.000 1.057 222 I HN 0.131 nan 8.210 nan 0.000 0.413 223 D N 0.395 120.601 120.400 -0.324 0.000 2.183 223 D HA -0.153 4.487 4.640 -0.000 0.000 0.203 223 D C 1.833 177.956 176.300 -0.295 0.000 0.969 223 D CA 1.013 54.865 54.000 -0.247 0.000 0.842 223 D CB -0.423 40.271 40.800 -0.178 0.000 0.957 223 D HN 0.288 nan 8.370 nan 0.000 0.484 224 N N 0.574 118.960 118.700 -0.524 0.000 2.084 224 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 224 N C 1.566 176.941 175.510 -0.225 0.000 1.030 224 N CA 1.022 53.783 53.050 -0.481 0.000 0.849 224 N CB 0.022 37.945 38.487 -0.940 0.000 1.012 224 N HN 0.219 nan 8.380 nan 0.000 0.423 225 I N -1.849 118.588 120.570 -0.221 0.000 4.139 225 I HA 0.281 4.450 4.170 -0.000 0.000 0.320 225 I C 0.200 176.259 176.117 -0.097 0.000 1.290 225 I CA 0.572 61.809 61.300 -0.104 0.000 1.253 225 I CB 0.218 38.180 38.000 -0.064 0.000 1.122 225 I HN 0.270 nan 8.210 nan 0.000 0.421 226 G N 1.518 110.237 108.800 -0.136 0.000 2.692 226 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.686 226 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.686 226 G C -1.250 173.596 174.900 -0.091 0.000 1.243 226 G CA -0.199 44.839 45.100 -0.103 0.000 0.782 226 G HN 0.380 nan 8.290 nan 0.000 0.625 227 V N 1.320 121.194 119.914 -0.066 0.000 2.971 227 V HA 0.761 4.881 4.120 -0.000 0.000 0.309 227 V C 1.293 177.376 176.094 -0.018 0.000 1.130 227 V CA 0.690 62.970 62.300 -0.034 0.000 0.964 227 V CB 2.015 33.837 31.823 -0.001 0.000 1.029 227 V HN 1.407 nan 8.190 nan 0.000 0.427 228 T N 3.299 117.850 114.554 -0.006 0.000 2.821 228 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 228 T C 0.407 175.106 174.700 -0.002 0.000 1.046 228 T CA 1.735 63.830 62.100 -0.007 0.000 1.139 228 T CB -0.109 68.755 68.868 -0.006 0.000 0.871 228 T HN 0.733 nan 8.240 nan 0.000 0.454 229 E N -0.567 119.642 120.200 0.015 0.000 2.354 229 E HA 0.542 4.892 4.350 -0.000 0.000 0.283 229 E C -2.065 174.565 176.600 0.050 0.000 0.938 229 E CA -0.699 55.712 56.400 0.018 0.000 0.777 229 E CB 1.674 31.376 29.700 0.004 0.000 1.222 229 E HN 0.112 nan 8.360 nan 0.000 0.423 230 A N 5.486 128.333 122.820 0.044 0.000 2.311 230 A HA 0.616 4.936 4.320 -0.000 0.000 0.306 230 A C -1.022 176.600 177.584 0.064 0.000 1.189 230 A CA -0.643 51.441 52.037 0.077 0.000 0.791 230 A CB 0.519 19.541 19.000 0.038 0.000 1.172 230 A HN 0.659 nan 8.150 nan 0.000 0.481 231 I N 1.221 121.843 120.570 0.087 0.000 2.822 231 I HA 0.643 4.813 4.170 -0.000 0.000 0.312 231 I C -0.254 175.910 176.117 0.078 0.000 1.011 231 I CA -0.636 60.699 61.300 0.059 0.000 1.105 231 I CB 1.761 39.785 38.000 0.040 0.000 1.291 231 I HN 0.789 nan 8.210 nan 0.000 0.474 232 E N 5.839 126.071 120.200 0.053 0.000 2.293 232 E HA 0.426 4.776 4.350 -0.000 0.000 0.270 232 E C -1.729 174.892 176.600 0.036 0.000 0.879 232 E CA -0.683 55.751 56.400 0.055 0.000 0.756 232 E CB 1.964 31.690 29.700 0.044 0.000 1.208 232 E HN 0.569 nan 8.360 nan 0.000 0.428 233 I N 4.336 124.928 120.570 0.035 0.000 2.428 233 I HA 0.228 4.398 4.170 -0.000 0.000 0.279 233 I C 0.095 176.220 176.117 0.014 0.000 1.040 233 I CA -0.848 60.461 61.300 0.015 0.000 1.171 233 I CB 0.982 38.984 38.000 0.004 0.000 1.312 233 I HN 0.245 nan 8.210 nan 0.000 0.470 234 K N 3.845 124.251 120.400 0.010 0.000 2.401 234 K HA 0.206 4.525 4.320 -0.000 0.000 0.278 234 K C 1.060 177.660 176.600 -0.000 0.000 1.018 234 K CA 1.012 57.304 56.287 0.008 0.000 0.981 234 K CB 0.972 33.475 32.500 0.006 0.000 0.933 234 K HN 0.880 nan 8.250 nan 0.000 0.477 235 G N 1.832 110.632 108.800 -0.001 0.000 2.199 235 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 235 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 235 G C 0.127 175.018 174.900 -0.015 0.000 0.982 235 G CA 0.309 45.404 45.100 -0.008 0.000 0.632 235 G HN 0.854 nan 8.290 nan 0.000 0.529 236 A N 0.798 123.610 122.820 -0.015 0.000 2.331 236 A HA 0.629 4.948 4.320 -0.000 0.000 0.283 236 A C 0.617 178.186 177.584 -0.024 0.000 1.142 236 A CA 0.502 52.521 52.037 -0.030 0.000 0.812 236 A CB 0.500 19.477 19.000 -0.037 0.000 1.074 236 A HN 0.684 nan 8.150 nan 0.000 0.497 237 D N 0.851 121.224 120.400 -0.044 0.000 2.403 237 D HA 0.190 4.830 4.640 -0.000 0.000 0.278 237 D C 0.524 176.813 176.300 -0.018 0.000 1.230 237 D CA -0.081 53.900 54.000 -0.033 0.000 1.062 237 D CB -0.357 40.410 40.800 -0.056 0.000 1.119 237 D HN 0.622 nan 8.370 nan 0.000 0.557 243 C N -0.893 118.333 119.300 -0.123 0.000 2.533 243 C HA 0.262 4.722 4.460 -0.000 0.000 0.272 243 C C 0.980 175.927 174.990 -0.071 0.000 1.371 243 C CA 0.084 59.056 59.018 -0.077 0.000 1.758 243 C CB -0.060 27.636 27.740 -0.073 0.000 1.972 243 C HN 0.400 nan 8.230 nan 0.000 0.522 244 E N 1.096 121.242 120.200 -0.090 0.000 4.120 244 E HA 0.167 4.517 4.350 -0.000 0.000 0.202 244 E C -1.850 174.704 176.600 -0.078 0.000 1.067 244 E CA -0.983 55.375 56.400 -0.070 0.000 1.424 244 E CB 0.407 30.072 29.700 -0.057 0.000 1.164 244 E HN 0.448 nan 8.360 nan 0.000 0.439 245 P HA -0.210 nan 4.420 nan 0.000 0.216 245 P C 1.322 178.581 177.300 -0.069 0.000 1.153 245 P CA 1.287 64.332 63.100 -0.091 0.000 0.858 245 P CB 0.502 32.131 31.700 -0.117 0.000 0.789 246 Q N 0.189 119.955 119.800 -0.057 0.000 2.084 246 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 246 Q C 2.383 178.360 176.000 -0.039 0.000 0.978 246 Q CA 1.455 57.232 55.803 -0.044 0.000 0.844 246 Q CB -0.338 28.380 28.738 -0.033 0.000 0.898 246 Q HN 0.368 nan 8.270 nan 0.000 0.426 247 K N 0.613 120.991 120.400 -0.037 0.000 2.097 247 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 247 K C 2.103 178.682 176.600 -0.035 0.000 1.050 247 K CA 0.629 56.899 56.287 -0.029 0.000 0.938 247 K CB -0.095 32.390 32.500 -0.025 0.000 0.718 247 K HN 0.184 nan 8.250 nan 0.000 0.442 248 L N 0.803 121.999 121.223 -0.045 0.000 2.046 248 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 248 L C 2.619 179.448 176.870 -0.068 0.000 1.077 248 L CA 1.339 56.150 54.840 -0.047 0.000 0.747 248 L CB -0.360 41.672 42.059 -0.046 0.000 0.896 248 L HN 0.411 nan 8.230 nan 0.000 0.432 249 C N -0.201 119.050 119.300 -0.080 0.000 2.432 249 C HA -0.167 4.293 4.460 -0.000 0.000 0.277 249 C C 3.060 178.003 174.990 -0.079 0.000 1.249 249 C CA 0.999 59.950 59.018 -0.112 0.000 1.725 249 C CB -0.942 26.745 27.740 -0.089 0.000 2.028 249 C HN 0.652 nan 8.230 nan 0.000 0.477 250 A N 0.195 122.990 122.820 -0.041 0.000 1.883 250 A HA -0.135 4.184 4.320 -0.000 0.000 0.217 250 A C 2.384 179.961 177.584 -0.012 0.000 1.186 250 A CA 2.530 54.558 52.037 -0.014 0.000 0.624 250 A CB -1.175 17.820 19.000 -0.008 0.000 0.822 250 A HN 0.668 nan 8.150 nan 0.000 0.444 251 S N -0.180 115.507 115.700 -0.021 0.000 2.370 251 S HA -0.112 4.357 4.470 -0.000 0.000 0.226 251 S C 1.805 176.395 174.600 -0.016 0.000 1.033 251 S CA 1.527 59.718 58.200 -0.016 0.000 1.011 251 S CB -0.445 62.748 63.200 -0.012 0.000 0.852 251 S HN 0.493 nan 8.310 nan 0.000 0.457 252 L N 0.754 121.954 121.223 -0.039 0.000 2.109 252 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 252 L C 2.042 178.940 176.870 0.048 0.000 1.086 252 L CA 0.848 55.673 54.840 -0.024 0.000 0.760 252 L CB -0.419 41.530 42.059 -0.184 0.000 0.910 252 L HN 0.291 nan 8.230 nan 0.000 0.437 253 L N -0.787 120.446 121.223 0.017 0.000 2.291 253 L HA -0.143 4.197 4.340 -0.000 0.000 0.214 253 L C 2.411 179.379 176.870 0.162 0.000 1.120 253 L CA 0.812 55.720 54.840 0.113 0.000 0.799 253 L CB -0.286 41.836 42.059 0.105 0.000 0.925 253 L HN 0.313 nan 8.230 nan 0.000 0.446 254 E N 1.039 121.268 120.200 0.049 0.000 2.021 254 E HA -0.170 4.180 4.350 -0.000 0.000 0.189 254 E C 2.149 178.578 176.600 -0.286 0.000 0.980 254 E CA 0.998 57.360 56.400 -0.064 0.000 0.803 254 E CB 0.022 29.693 29.700 -0.048 0.000 0.766 254 E HN 0.579 nan 8.360 nan 0.000 0.449 255 I N -1.493 118.996 120.570 -0.135 0.000 3.241 255 I HA 0.033 4.203 4.170 -0.000 0.000 0.280 255 I C 1.721 177.771 176.117 -0.112 0.000 1.320 255 I CA 0.700 61.920 61.300 -0.134 0.000 1.413 255 I CB -0.101 37.875 38.000 -0.040 0.000 1.060 255 I HN -0.083 nan 8.210 nan 0.000 0.500 256 A N 1.568 124.368 122.820 -0.033 0.000 2.258 256 A HA -0.045 4.275 4.320 -0.000 0.000 0.206 256 A C 1.422 179.086 177.584 0.133 0.000 1.222 256 A CA 1.313 53.403 52.037 0.088 0.000 0.822 256 A CB -0.974 18.161 19.000 0.225 0.000 0.804 256 A HN 0.914 nan 8.150 nan 0.000 0.483 257 H N -3.517 115.511 119.070 -0.070 0.000 1.947 257 H HA 0.100 4.656 4.556 -0.000 0.000 0.128 257 H C 0.642 175.937 175.328 -0.056 0.000 0.904 257 H CA 0.228 56.222 56.048 -0.089 0.000 0.522 257 H CB -0.850 28.865 29.762 -0.078 0.000 0.446 257 H HN 0.305 nan 8.280 nan 0.000 0.300 258 K N 0.000 120.094 120.400 -0.510 0.000 2.780 258 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 258 K CA 0.000 56.132 56.287 -0.259 0.000 0.838 258 K CB 0.000 32.328 32.500 -0.286 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543