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_D 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 XEDLSKAXYF TDERFGSVKR DATA SEQUENCE VYIVCTEDKG IPEEFQRWQI DNIGVTEAIE IKGADHXAXL CEPQKLCASL DATA SEQUENCE LEIAHKYN 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 0.000 176.627 176.600 0.046 0.000 1.382 3 E CA 0.000 56.427 56.400 0.046 0.000 0.976 3 E CB 0.000 29.719 29.700 0.032 0.000 0.812 4 G N 1.310 110.164 108.800 0.089 0.000 3.238 4 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.684 4 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.684 4 G C -0.993 174.053 174.900 0.243 0.000 1.156 4 G CA -0.221 44.946 45.100 0.111 0.000 1.048 4 G HN 0.417 nan 8.290 nan 0.000 0.462 5 K N 0.651 121.324 120.400 0.454 0.000 2.148 5 K HA 0.696 5.016 4.320 -0.000 0.000 0.239 5 K C 0.314 176.973 176.600 0.099 0.000 1.018 5 K CA -0.836 55.541 56.287 0.149 0.000 0.923 5 K CB 1.040 33.446 32.500 -0.155 0.000 1.117 5 K HN 0.635 nan 8.250 nan 0.000 0.477 6 H N 0.672 119.641 119.070 -0.168 0.000 2.638 6 H HA 0.292 4.848 4.556 -0.000 0.000 0.317 6 H C -1.259 173.899 175.328 -0.283 0.000 1.006 6 H CA -0.859 55.110 56.048 -0.133 0.000 1.222 6 H CB 0.414 30.116 29.762 -0.101 0.000 1.419 6 H HN 0.283 nan 8.280 nan 0.000 0.489 7 F N 4.923 124.988 119.950 0.191 0.000 2.391 7 F HA 0.207 4.734 4.527 -0.000 0.000 0.359 7 F C -0.195 175.536 175.800 -0.115 0.000 1.122 7 F CA -0.640 57.332 58.000 -0.046 0.000 1.120 7 F CB 1.296 40.230 39.000 -0.109 0.000 1.142 7 F HN 0.256 nan 8.300 nan 0.000 0.483 8 V N 6.100 125.934 119.914 -0.134 0.000 2.318 8 V HA 0.283 4.403 4.120 -0.000 0.000 0.271 8 V C -0.034 175.879 176.094 -0.302 0.000 1.030 8 V CA -0.648 61.516 62.300 -0.227 0.000 0.844 8 V CB 0.804 32.440 31.823 -0.312 0.000 1.015 8 V HN 0.500 nan 8.190 nan 0.000 0.460 9 L N 5.899 126.856 121.223 -0.444 0.000 2.264 9 L HA 0.593 4.933 4.340 -0.000 0.000 0.289 9 L C -0.466 176.111 176.870 -0.487 0.000 1.044 9 L CA -0.619 53.699 54.840 -0.871 0.000 0.807 9 L CB 1.516 42.495 42.059 -1.799 0.000 1.192 9 L HN 0.314 nan 8.230 nan 0.000 0.425 10 V N 2.294 122.096 119.914 -0.186 0.000 2.350 10 V HA 0.215 4.335 4.120 -0.000 0.000 0.285 10 V C 0.033 176.347 176.094 0.366 0.000 1.014 10 V CA -0.876 61.450 62.300 0.044 0.000 0.831 10 V CB 0.801 32.564 31.823 -0.101 0.000 1.000 10 V HN 0.837 nan 8.190 nan 0.000 0.433 11 H N 2.708 122.082 119.070 0.508 0.000 2.767 11 H HA 0.626 5.181 4.556 -0.000 0.000 0.380 11 H C 0.679 176.170 175.328 0.272 0.000 1.409 11 H CA 0.374 56.630 56.048 0.346 0.000 1.463 11 H CB 0.494 30.358 29.762 0.170 0.000 1.514 11 H HN 0.649 nan 8.280 nan 0.000 0.619 12 G N -1.102 107.950 108.800 0.420 0.000 2.583 12 G HA2 0.503 4.463 3.960 -0.000 0.000 0.280 12 G HA3 0.503 4.463 3.960 -0.000 0.000 0.280 12 G C -0.609 174.652 174.900 0.601 0.000 1.376 12 G CA -0.787 44.530 45.100 0.362 0.000 1.043 12 G HN 0.969 nan 8.290 nan 0.000 0.538 13 A N -2.045 121.110 122.820 0.559 0.000 2.477 13 A HA 0.451 4.771 4.320 -0.000 0.000 0.246 13 A C 1.195 179.068 177.584 0.482 0.000 1.078 13 A CA 0.594 52.923 52.037 0.487 0.000 0.770 13 A CB -0.739 18.478 19.000 0.363 0.000 1.011 13 A HN 1.726 nan 8.150 nan 0.000 0.494 14 C N 0.538 120.010 119.300 0.287 0.000 4.593 14 C HA -0.143 4.317 4.460 -0.000 0.000 0.263 14 C C 0.760 175.895 174.990 0.242 0.000 1.378 14 C CA 1.378 60.509 59.018 0.189 0.000 1.666 14 C CB -3.326 24.348 27.740 -0.110 0.000 1.603 14 C HN 1.056 nan 8.230 nan 0.000 0.704 15 H N -0.930 118.332 119.070 0.320 0.000 2.960 15 H HA 0.777 5.333 4.556 -0.000 0.000 0.302 15 H C 0.653 175.781 175.328 -0.333 0.000 1.515 15 H CA 0.779 56.900 56.048 0.123 0.000 1.431 15 H CB 0.869 30.593 29.762 -0.064 0.000 1.890 15 H HN 0.428 nan 8.280 nan 0.000 0.762 16 G N -1.855 106.506 108.800 -0.731 0.000 2.682 16 G HA2 0.389 4.349 3.960 -0.000 0.000 0.303 16 G HA3 0.389 4.349 3.960 -0.000 0.000 0.303 16 G C 0.739 175.272 174.900 -0.612 0.000 1.341 16 G CA -0.311 44.240 45.100 -0.915 0.000 0.784 16 G HN 0.721 nan 8.290 nan 0.000 0.497 17 G N -0.041 108.730 108.800 -0.049 0.000 2.450 17 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 17 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 17 G C 1.548 176.585 174.900 0.230 0.000 1.130 17 G CA 1.631 46.881 45.100 0.251 0.000 0.760 17 G HN 0.743 nan 8.290 nan 0.000 0.557 18 W N 2.148 123.556 121.300 0.180 0.000 2.331 18 W HA -0.172 4.488 4.660 -0.000 0.000 0.291 18 W C 2.136 178.801 176.519 0.242 0.000 1.214 18 W CA 1.370 58.815 57.345 0.166 0.000 1.228 18 W CB -1.452 28.043 29.460 0.058 0.000 1.135 18 W HN 0.381 nan 8.180 nan 0.000 0.537 19 S N 0.068 115.425 115.700 -0.572 0.000 2.440 19 S HA -0.246 4.224 4.470 -0.000 0.000 0.238 19 S C 1.172 175.568 174.600 -0.340 0.000 1.010 19 S CA 1.351 59.179 58.200 -0.619 0.000 0.972 19 S CB -1.314 61.208 63.200 -1.131 0.000 0.774 19 S HN 0.436 nan 8.310 nan 0.000 0.501 20 W N 1.652 122.938 121.300 -0.023 0.000 3.353 20 W HA 0.299 4.959 4.660 -0.000 0.000 0.304 20 W C 1.683 178.215 176.519 0.021 0.000 1.273 20 W CA -0.883 56.435 57.345 -0.045 0.000 1.773 20 W CB -0.744 28.687 29.460 -0.047 0.000 1.095 20 W HN 0.542 nan 8.180 nan 0.000 0.676 21 Y N 0.552 120.973 120.300 0.202 0.000 2.298 21 Y HA -0.175 4.375 4.550 -0.000 0.000 0.287 21 Y C 1.759 177.728 175.900 0.115 0.000 1.164 21 Y CA 1.487 59.687 58.100 0.167 0.000 1.229 21 Y CB -0.649 37.920 38.460 0.181 0.000 0.977 21 Y HN -0.081 nan 8.280 nan 0.000 0.538 22 K N -0.291 119.778 120.400 -0.551 0.000 2.262 22 K HA 0.036 4.356 4.320 -0.000 0.000 0.200 22 K C 1.756 178.257 176.600 -0.165 0.000 1.049 22 K CA 0.844 56.866 56.287 -0.443 0.000 0.979 22 K CB -0.022 32.140 32.500 -0.563 0.000 0.773 22 K HN 0.314 nan 8.250 nan 0.000 0.474 23 L N 1.708 122.886 121.223 -0.076 0.000 2.102 23 L HA -0.013 4.326 4.340 -0.000 0.000 0.202 23 L C 2.137 178.992 176.870 -0.025 0.000 1.076 23 L CA 1.676 56.501 54.840 -0.026 0.000 0.761 23 L CB -0.334 41.771 42.059 0.076 0.000 0.921 23 L HN -0.076 nan 8.230 nan 0.000 0.444 24 K N -0.175 120.244 120.400 0.032 0.000 2.052 24 K HA -0.212 4.108 4.320 -0.000 0.000 0.215 24 K C -0.566 176.041 176.600 0.011 0.000 1.053 24 K CA 2.503 58.804 56.287 0.022 0.000 0.934 24 K CB -1.182 31.371 32.500 0.088 0.000 0.717 24 K HN 0.292 nan 8.250 nan 0.000 0.450 25 P HA -0.144 nan 4.420 nan 0.000 0.218 25 P C 1.060 178.360 177.300 -0.001 0.000 1.148 25 P CA 1.181 64.294 63.100 0.022 0.000 0.822 25 P CB 0.028 31.747 31.700 0.032 0.000 0.784 26 L N -1.655 119.554 121.223 -0.024 0.000 2.072 26 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 26 L C 2.429 179.278 176.870 -0.034 0.000 1.079 26 L CA 1.218 56.037 54.840 -0.036 0.000 0.752 26 L CB -0.969 41.054 42.059 -0.059 0.000 0.906 26 L HN -0.044 nan 8.230 nan 0.000 0.436 27 L N -0.384 120.797 121.223 -0.070 0.000 2.093 27 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 27 L C 2.513 179.431 176.870 0.080 0.000 1.085 27 L CA 1.192 55.993 54.840 -0.064 0.000 0.755 27 L CB -0.427 41.475 42.059 -0.261 0.000 0.904 27 L HN 0.302 nan 8.230 nan 0.000 0.435 28 E N 0.259 120.485 120.200 0.044 0.000 2.107 28 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 28 E C 2.326 178.938 176.600 0.019 0.000 0.982 28 E CA 0.984 57.413 56.400 0.048 0.000 0.809 28 E CB -0.157 29.562 29.700 0.033 0.000 0.756 28 E HN 0.475 nan 8.360 nan 0.000 0.459 29 A N 1.555 124.382 122.820 0.012 0.000 2.024 29 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 29 A C 2.266 179.843 177.584 -0.011 0.000 1.164 29 A CA 1.495 53.532 52.037 -0.001 0.000 0.643 29 A CB -0.398 18.601 19.000 -0.001 0.000 0.806 29 A HN 0.257 nan 8.150 nan 0.000 0.451 30 A N -1.572 121.253 122.820 0.008 0.000 2.259 30 A HA 0.425 4.745 4.320 -0.000 0.000 0.208 30 A C 1.600 179.073 177.584 -0.186 0.000 1.201 30 A CA 1.035 53.067 52.037 -0.008 0.000 0.824 30 A CB -1.068 18.014 19.000 0.137 0.000 0.838 30 A HN 1.898 nan 8.150 nan 0.000 0.485 31 G N -0.594 108.113 108.800 -0.155 0.000 2.182 31 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.248 31 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.248 31 G C -0.109 174.600 174.900 -0.318 0.000 1.042 31 G CA 0.274 45.240 45.100 -0.222 0.000 0.775 31 G HN 0.687 nan 8.290 nan 0.000 0.501 32 H N -0.666 118.459 119.070 0.092 0.000 2.710 32 H HA 0.551 5.107 4.556 -0.000 0.000 0.361 32 H C 0.171 175.566 175.328 0.112 0.000 1.175 32 H CA -0.500 55.642 56.048 0.156 0.000 1.206 32 H CB 1.809 31.790 29.762 0.365 0.000 1.750 32 H HN 0.291 nan 8.280 nan 0.000 0.553 33 K N 1.382 121.920 120.400 0.229 0.000 2.156 33 K HA 0.471 4.791 4.320 -0.000 0.000 0.271 33 K C -1.270 175.419 176.600 0.149 0.000 0.995 33 K CA -0.492 55.819 56.287 0.041 0.000 0.890 33 K CB 0.761 33.132 32.500 -0.215 0.000 1.073 33 K HN 0.234 nan 8.250 nan 0.000 0.454 34 V N 2.851 122.815 119.914 0.084 0.000 2.709 34 V HA 0.344 4.463 4.120 -0.000 0.000 0.308 34 V C -0.878 175.266 176.094 0.083 0.000 1.062 34 V CA -0.820 61.560 62.300 0.134 0.000 0.901 34 V CB 2.174 34.036 31.823 0.066 0.000 1.003 34 V HN 0.884 nan 8.190 nan 0.000 0.425 35 T N 3.740 118.364 114.554 0.117 0.000 2.864 35 T HA 0.600 4.950 4.350 -0.000 0.000 0.299 35 T C -0.030 174.653 174.700 -0.029 0.000 1.011 35 T CA -0.209 61.940 62.100 0.080 0.000 0.975 35 T CB 1.412 70.385 68.868 0.175 0.000 0.962 35 T HN 0.882 nan 8.240 nan 0.000 0.448 36 A N 4.913 127.731 122.820 -0.004 0.000 2.838 36 A HA 0.617 4.937 4.320 -0.000 0.000 0.337 36 A C 0.471 178.121 177.584 0.111 0.000 1.383 36 A CA -0.754 51.279 52.037 -0.007 0.000 0.985 36 A CB -0.424 18.642 19.000 0.109 0.000 1.157 36 A HN 0.928 nan 8.150 nan 0.000 0.497 37 L N -1.501 119.772 121.223 0.084 0.000 2.475 37 L HA 0.660 5.000 4.340 -0.000 0.000 0.253 37 L C -0.796 176.214 176.870 0.233 0.000 1.198 37 L CA -0.648 54.265 54.840 0.121 0.000 0.814 37 L CB 0.563 42.653 42.059 0.052 0.000 1.134 37 L HN 0.207 nan 8.230 nan 0.000 0.478 38 D N 1.517 122.039 120.400 0.204 0.000 2.217 38 D HA 0.531 5.171 4.640 -0.000 0.000 0.243 38 D C -0.035 176.425 176.300 0.267 0.000 1.054 38 D CA -0.192 53.972 54.000 0.273 0.000 0.838 38 D CB 1.942 42.852 40.800 0.184 0.000 1.162 38 D HN 0.470 nan 8.370 nan 0.000 0.472 39 L N 1.033 122.535 121.223 0.465 0.000 2.479 39 L HA 0.476 4.816 4.340 -0.000 0.000 0.249 39 L C 0.957 177.939 176.870 0.187 0.000 1.178 39 L CA -1.017 53.881 54.840 0.097 0.000 0.811 39 L CB 0.378 42.245 42.059 -0.321 0.000 1.187 39 L HN 0.358 nan 8.230 nan 0.000 0.480 40 A N 1.095 123.994 122.820 0.132 0.000 2.561 40 A HA 0.323 4.643 4.320 -0.000 0.000 0.234 40 A C 1.063 178.844 177.584 0.328 0.000 1.055 40 A CA 0.375 52.543 52.037 0.219 0.000 0.756 40 A CB -0.310 18.818 19.000 0.213 0.000 0.986 40 A HN 1.339 nan 8.150 nan 0.000 0.505 41 A N 2.024 124.968 122.820 0.207 0.000 2.798 41 A HA -0.069 4.250 4.320 -0.000 0.000 0.282 41 A C 0.632 178.333 177.584 0.194 0.000 1.464 41 A CA 1.287 53.419 52.037 0.159 0.000 0.844 41 A CB -2.303 16.766 19.000 0.115 0.000 1.006 41 A HN 1.651 nan 8.150 nan 0.000 0.577 42 S N -1.745 114.099 115.700 0.240 0.000 2.542 42 S HA 0.807 5.277 4.470 -0.000 0.000 0.293 42 S C 1.107 175.806 174.600 0.165 0.000 1.089 42 S CA 0.208 58.549 58.200 0.235 0.000 0.961 42 S CB 1.799 65.228 63.200 0.382 0.000 1.062 42 S HN 2.369 nan 8.310 nan 0.000 0.483 43 G N 2.258 111.169 108.800 0.185 0.000 2.565 43 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.295 43 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.295 43 G C 0.795 175.778 174.900 0.138 0.000 1.165 43 G CA 0.876 46.125 45.100 0.249 0.000 0.977 43 G HN 1.444 nan 8.290 nan 0.000 0.546 44 T N -1.214 113.413 114.554 0.121 0.000 3.145 44 T HA 0.426 4.776 4.350 -0.000 0.000 0.255 44 T C 0.441 175.180 174.700 0.066 0.000 1.039 44 T CA 1.052 63.194 62.100 0.070 0.000 0.928 44 T CB 0.242 69.145 68.868 0.058 0.000 1.029 44 T HN 0.681 nan 8.240 nan 0.000 0.554 45 D N 1.034 121.486 120.400 0.087 0.000 2.417 45 D HA 0.164 4.804 4.640 -0.000 0.000 0.250 45 D C 1.164 177.499 176.300 0.057 0.000 1.166 45 D CA -0.269 53.778 54.000 0.079 0.000 0.881 45 D CB 0.581 41.445 40.800 0.107 0.000 1.164 45 D HN 0.166 nan 8.370 nan 0.000 0.467 46 L N 2.836 124.085 121.223 0.042 0.000 2.551 46 L HA 0.033 4.373 4.340 -0.000 0.000 0.228 46 L C 1.337 178.221 176.870 0.023 0.000 1.153 46 L CA 0.390 55.245 54.840 0.025 0.000 0.851 46 L CB -0.444 41.627 42.059 0.020 0.000 0.959 46 L HN 0.331 nan 8.230 nan 0.000 0.451 47 R N 1.118 121.642 120.500 0.040 0.000 2.734 47 R HA 0.166 4.506 4.340 -0.000 0.000 0.266 47 R C -0.049 176.262 176.300 0.018 0.000 1.044 47 R CA 0.177 56.301 56.100 0.039 0.000 1.128 47 R CB 0.521 30.863 30.300 0.070 0.000 1.010 47 R HN 0.099 nan 8.270 nan 0.000 0.461 48 K N 1.356 121.752 120.400 -0.006 0.000 2.123 48 K HA 0.125 4.445 4.320 -0.000 0.000 0.259 48 K C 0.997 177.548 176.600 -0.082 0.000 0.960 48 K CA -0.643 55.609 56.287 -0.058 0.000 0.872 48 K CB 1.368 33.822 32.500 -0.078 0.000 1.079 48 K HN 0.364 nan 8.250 nan 0.000 0.440 49 I N 2.298 122.769 120.570 -0.165 0.000 2.454 49 I HA -0.208 3.962 4.170 -0.000 0.000 0.254 49 I C 1.149 177.017 176.117 -0.414 0.000 1.156 49 I CA 1.812 62.968 61.300 -0.241 0.000 1.433 49 I CB -0.096 37.698 38.000 -0.343 0.000 1.082 49 I HN 0.625 nan 8.210 nan 0.000 0.432 50 E N 0.372 120.304 120.200 -0.447 0.000 2.418 50 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 50 E C 1.707 178.283 176.600 -0.040 0.000 1.026 50 E CA 0.709 56.830 56.400 -0.465 0.000 0.862 50 E CB -0.168 29.379 29.700 -0.255 0.000 0.799 50 E HN 0.593 nan 8.360 nan 0.000 0.518 51 E N -0.060 120.135 120.200 -0.008 0.000 2.489 51 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 51 E C -0.224 176.463 176.600 0.146 0.000 1.057 51 E CA 0.036 56.482 56.400 0.077 0.000 0.866 51 E CB 0.285 30.017 29.700 0.053 0.000 0.916 51 E HN 0.205 nan 8.360 nan 0.000 0.500 52 L N 1.879 123.220 121.223 0.197 0.000 2.280 52 L HA 0.403 4.742 4.340 -0.000 0.000 0.287 52 L C 1.221 178.359 176.870 0.447 0.000 1.023 52 L CA -0.367 54.654 54.840 0.301 0.000 0.819 52 L CB 1.146 43.421 42.059 0.360 0.000 1.212 52 L HN 0.067 nan 8.230 nan 0.000 0.420 53 R N 0.690 121.387 120.500 0.328 0.000 2.307 53 R HA 0.186 4.526 4.340 -0.000 0.000 0.200 53 R C 0.285 176.750 176.300 0.275 0.000 0.893 53 R CA 0.205 56.481 56.100 0.293 0.000 1.042 53 R CB 0.455 30.859 30.300 0.173 0.000 1.059 53 R HN 0.596 nan 8.270 nan 0.000 0.530 54 T N -2.648 112.011 114.554 0.174 0.000 2.901 54 T HA 0.287 4.636 4.350 -0.000 0.000 0.293 54 T C 0.520 174.997 174.700 -0.373 0.000 1.084 54 T CA -0.983 61.126 62.100 0.015 0.000 1.008 54 T CB 1.852 70.737 68.868 0.028 0.000 1.170 54 T HN 0.007 nan 8.240 nan 0.000 0.509 55 L N 0.483 121.428 121.223 -0.462 0.000 2.131 55 L HA 0.098 4.438 4.340 -0.000 0.000 0.210 55 L C 2.120 178.831 176.870 -0.264 0.000 1.092 55 L CA 1.560 56.036 54.840 -0.607 0.000 0.759 55 L CB -1.183 40.710 42.059 -0.277 0.000 0.903 55 L HN 0.845 nan 8.230 nan 0.000 0.435 56 Y N 0.343 120.497 120.300 -0.242 0.000 2.145 56 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 56 Y C 2.259 178.115 175.900 -0.073 0.000 1.145 56 Y CA 2.092 60.115 58.100 -0.130 0.000 1.148 56 Y CB -0.166 38.233 38.460 -0.102 0.000 0.981 56 Y HN 0.309 nan 8.280 nan 0.000 0.507 57 D N -0.770 119.663 120.400 0.056 0.000 2.123 57 D HA -0.258 4.382 4.640 -0.000 0.000 0.196 57 D C 1.895 178.204 176.300 0.016 0.000 0.992 57 D CA 1.717 55.748 54.000 0.052 0.000 0.833 57 D CB -0.880 39.991 40.800 0.119 0.000 0.954 57 D HN 0.468 nan 8.370 nan 0.000 0.455 58 Y N 1.704 121.898 120.300 -0.177 0.000 2.224 58 Y HA -0.151 4.399 4.550 -0.000 0.000 0.289 58 Y C 2.034 177.865 175.900 -0.116 0.000 1.146 58 Y CA 1.414 59.444 58.100 -0.116 0.000 1.182 58 Y CB -0.422 37.895 38.460 -0.238 0.000 0.983 58 Y HN -0.118 nan 8.280 nan 0.000 0.524 59 T N 1.173 115.559 114.554 -0.279 0.000 3.081 59 T HA -0.032 4.318 4.350 -0.000 0.000 0.255 59 T C 1.794 176.284 174.700 -0.350 0.000 1.113 59 T CA 0.554 62.433 62.100 -0.368 0.000 1.082 59 T CB -0.355 68.343 68.868 -0.283 0.000 0.939 59 T HN 0.232 nan 8.240 nan 0.000 0.506 60 L N 2.579 123.579 121.223 -0.373 0.000 2.030 60 L HA -0.137 4.203 4.340 -0.000 0.000 0.222 60 L C -0.927 175.830 176.870 -0.187 0.000 1.082 60 L CA 2.340 56.980 54.840 -0.335 0.000 0.785 60 L CB -1.424 40.520 42.059 -0.190 0.000 0.895 60 L HN 0.126 nan 8.230 nan 0.000 0.439 61 P HA -0.146 nan 4.420 nan 0.000 0.215 61 P C 0.846 178.087 177.300 -0.099 0.000 1.157 61 P CA 0.981 64.032 63.100 -0.082 0.000 0.874 61 P CB -0.130 31.541 31.700 -0.049 0.000 0.790 68 S N 0.651 116.249 115.700 -0.169 0.000 2.562 68 S HA 0.221 4.691 4.470 -0.000 0.000 0.221 68 S C 0.872 175.414 174.600 -0.097 0.000 0.975 68 S CA -0.361 57.783 58.200 -0.095 0.000 0.918 68 S CB -0.309 62.853 63.200 -0.063 0.000 0.772 68 S HN 0.198 nan 8.310 nan 0.000 0.531 69 L N 3.279 124.409 121.223 -0.156 0.000 2.513 69 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 69 L C 0.413 177.227 176.870 -0.095 0.000 1.187 69 L CA -0.435 54.327 54.840 -0.130 0.000 0.895 69 L CB 0.329 42.264 42.059 -0.207 0.000 1.147 69 L HN 0.193 nan 8.230 nan 0.000 0.483 70 S N 2.163 117.828 115.700 -0.059 0.000 2.566 70 S HA 0.043 4.513 4.470 -0.000 0.000 0.280 70 S C 1.330 175.897 174.600 -0.054 0.000 1.343 70 S CA -0.078 58.095 58.200 -0.044 0.000 1.036 70 S CB 1.408 64.591 63.200 -0.029 0.000 0.866 70 S HN 0.776 nan 8.310 nan 0.000 0.526 71 A N 2.041 124.839 122.820 -0.038 0.000 1.948 71 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 71 A C 1.483 179.037 177.584 -0.050 0.000 1.177 71 A CA 1.890 53.905 52.037 -0.036 0.000 0.636 71 A CB -0.508 18.481 19.000 -0.019 0.000 0.815 71 A HN 0.903 nan 8.150 nan 0.000 0.449 72 D N -1.168 119.205 120.400 -0.045 0.000 2.615 72 D HA 0.077 4.717 4.640 -0.000 0.000 0.236 72 D C 0.157 176.418 176.300 -0.064 0.000 1.233 72 D CA -0.051 53.920 54.000 -0.048 0.000 0.829 72 D CB -0.248 40.539 40.800 -0.022 0.000 1.024 72 D HN 0.566 nan 8.370 nan 0.000 0.490 73 E N 1.375 121.521 120.200 -0.089 0.000 3.170 73 E HA 0.114 4.464 4.350 -0.000 0.000 0.212 73 E C -0.497 175.987 176.600 -0.193 0.000 1.143 73 E CA -0.558 55.788 56.400 -0.089 0.000 1.139 73 E CB 0.332 30.013 29.700 -0.031 0.000 1.346 73 E HN 0.036 nan 8.360 nan 0.000 0.432 74 K N 0.516 120.704 120.400 -0.354 0.000 2.319 74 K HA 0.178 4.498 4.320 -0.000 0.000 0.265 74 K C 0.267 176.527 176.600 -0.565 0.000 1.000 74 K CA -0.074 55.843 56.287 -0.617 0.000 0.943 74 K CB 1.295 33.057 32.500 -1.230 0.000 0.950 74 K HN 0.237 nan 8.250 nan 0.000 0.485 75 V N -1.064 118.555 119.914 -0.492 0.000 3.126 75 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 75 V C -0.608 175.327 176.094 -0.264 0.000 1.138 75 V CA -1.124 60.951 62.300 -0.374 0.000 1.034 75 V CB 1.577 33.112 31.823 -0.480 0.000 1.075 75 V HN 0.603 nan 8.190 nan 0.000 0.442 76 I N 2.572 122.969 120.570 -0.287 0.000 2.371 76 I HA 0.387 4.557 4.170 -0.000 0.000 0.282 76 I C -0.259 175.733 176.117 -0.208 0.000 1.031 76 I CA -0.198 60.964 61.300 -0.229 0.000 1.180 76 I CB 1.232 39.016 38.000 -0.359 0.000 1.336 76 I HN 0.466 nan 8.210 nan 0.000 0.467 77 L N 6.882 127.971 121.223 -0.223 0.000 2.360 77 L HA 0.328 4.668 4.340 -0.000 0.000 0.276 77 L C -0.441 176.266 176.870 -0.272 0.000 1.121 77 L CA -0.362 54.328 54.840 -0.252 0.000 0.845 77 L CB 0.897 42.797 42.059 -0.264 0.000 1.143 77 L HN 0.294 nan 8.230 nan 0.000 0.452 78 V N 3.126 122.879 119.914 -0.268 0.000 2.376 78 V HA 0.512 4.632 4.120 -0.000 0.000 0.287 78 V C 0.455 176.422 176.094 -0.212 0.000 1.015 78 V CA -0.561 61.584 62.300 -0.259 0.000 0.834 78 V CB 1.466 33.129 31.823 -0.268 0.000 1.001 78 V HN 0.851 nan 8.190 nan 0.000 0.428 79 G N 2.512 111.175 108.800 -0.228 0.000 2.417 79 G HA2 0.512 4.472 3.960 -0.000 0.000 0.320 79 G HA3 0.512 4.472 3.960 -0.000 0.000 0.320 79 G C -0.939 174.006 174.900 0.075 0.000 1.204 79 G CA -0.350 44.698 45.100 -0.087 0.000 0.923 79 G HN 0.768 nan 8.290 nan 0.000 0.466 80 H N 2.557 121.694 119.070 0.111 0.000 2.457 80 H HA 0.500 5.056 4.556 -0.000 0.000 0.335 80 H C 0.817 176.150 175.328 0.009 0.000 1.115 80 H CA 0.288 56.340 56.048 0.006 0.000 1.219 80 H CB 1.745 31.444 29.762 -0.104 0.000 1.471 80 H HN 0.707 nan 8.280 nan 0.000 0.491 81 S N 2.317 117.627 115.700 -0.649 0.000 4.112 81 S HA -0.348 4.122 4.470 -0.000 0.000 0.602 81 S C 1.537 176.122 174.600 -0.025 0.000 1.939 81 S CA 1.524 59.461 58.200 -0.439 0.000 4.230 81 S CB -1.177 61.715 63.200 -0.513 0.000 0.245 81 S HN 0.674 nan 8.310 nan 0.000 0.530 82 L N 2.991 124.348 121.223 0.223 0.000 2.187 82 L HA 0.152 4.492 4.340 -0.000 0.000 0.213 82 L C 2.384 179.471 176.870 0.363 0.000 1.100 82 L CA 2.770 57.903 54.840 0.488 0.000 0.765 82 L CB -1.348 41.033 42.059 0.536 0.000 0.904 82 L HN 0.713 nan 8.230 nan 0.000 0.437 83 G N -0.576 108.355 108.800 0.219 0.000 2.517 83 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.222 83 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.222 83 G C 0.998 175.981 174.900 0.138 0.000 1.109 83 G CA 0.610 45.786 45.100 0.126 0.000 0.746 83 G HN 0.666 nan 8.290 nan 0.000 0.576 87 L N 1.826 123.072 121.223 0.040 0.000 2.131 87 L HA 0.120 4.460 4.340 -0.000 0.000 0.210 87 L C 2.371 179.292 176.870 0.085 0.000 1.092 87 L CA 2.034 56.867 54.840 -0.011 0.000 0.759 87 L CB -0.996 40.964 42.059 -0.165 0.000 0.903 87 L HN 0.403 nan 8.230 nan 0.000 0.435 88 G N -0.690 108.190 108.800 0.134 0.000 2.446 88 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 88 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 88 G C 1.538 176.541 174.900 0.171 0.000 1.168 88 G CA 0.910 45.990 45.100 -0.033 0.000 0.771 88 G HN 0.282 nan 8.290 nan 0.000 0.551 89 L N 1.444 122.856 121.223 0.314 0.000 2.083 89 L HA 0.232 4.572 4.340 -0.000 0.000 0.209 89 L C 2.432 179.447 176.870 0.242 0.000 1.083 89 L CA 0.827 55.881 54.840 0.357 0.000 0.752 89 L CB -0.994 41.219 42.059 0.257 0.000 0.899 89 L HN 0.318 nan 8.230 nan 0.000 0.433 93 K N -0.672 119.732 120.400 0.006 0.000 2.276 93 K HA 0.249 4.569 4.320 -0.000 0.000 0.198 93 K C -0.074 176.224 176.600 -0.503 0.000 1.052 93 K CA 0.980 57.094 56.287 -0.287 0.000 0.984 93 K CB 0.167 32.405 32.500 -0.437 0.000 0.836 93 K HN 0.150 nan 8.250 nan 0.000 0.490 94 Y N 0.916 121.238 120.300 0.036 0.000 2.516 94 Y HA 0.309 4.859 4.550 -0.000 0.000 0.341 94 Y C -1.992 173.890 175.900 -0.030 0.000 0.912 94 Y CA -2.355 55.740 58.100 -0.007 0.000 1.167 94 Y CB 0.984 39.424 38.460 -0.034 0.000 1.195 94 Y HN 0.076 nan 8.280 nan 0.000 0.610 95 P HA -0.233 nan 4.420 nan 0.000 0.216 95 P C 0.579 177.880 177.300 0.001 0.000 1.153 95 P CA 1.710 64.822 63.100 0.020 0.000 0.858 95 P CB 0.477 32.188 31.700 0.019 0.000 0.789 96 Q N -0.573 119.235 119.800 0.014 0.000 2.415 96 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 96 Q C 1.466 177.437 176.000 -0.049 0.000 0.946 96 Q CA 0.468 56.264 55.803 -0.011 0.000 0.951 96 Q CB -0.112 28.627 28.738 0.002 0.000 1.026 96 Q HN 0.375 nan 8.270 nan 0.000 0.510 97 K N 0.305 120.678 120.400 -0.045 0.000 2.373 97 K HA 0.241 4.561 4.320 -0.000 0.000 0.202 97 K C -0.259 176.217 176.600 -0.206 0.000 1.025 97 K CA 0.064 56.275 56.287 -0.126 0.000 1.115 97 K CB 0.834 33.279 32.500 -0.091 0.000 0.858 97 K HN 0.115 nan 8.250 nan 0.000 0.525 98 I N 0.719 121.194 120.570 -0.159 0.000 2.382 98 I HA 0.151 4.320 4.170 -0.000 0.000 0.286 98 I C 0.509 176.567 176.117 -0.099 0.000 1.002 98 I CA -0.736 60.466 61.300 -0.164 0.000 1.135 98 I CB 1.036 38.962 38.000 -0.123 0.000 1.288 98 I HN 0.050 nan 8.210 nan 0.000 0.448 99 Y N 4.704 124.927 120.300 -0.127 0.000 2.145 99 Y HA 0.023 4.573 4.550 -0.000 0.000 0.286 99 Y C 1.306 177.144 175.900 -0.104 0.000 1.145 99 Y CA 0.606 58.650 58.100 -0.094 0.000 1.148 99 Y CB 0.293 38.684 38.460 -0.116 0.000 0.981 99 Y HN 0.696 nan 8.280 nan 0.000 0.507 100 A N -1.011 121.806 122.820 -0.005 0.000 2.594 100 A HA 0.713 5.033 4.320 -0.000 0.000 0.296 100 A C -1.690 175.769 177.584 -0.209 0.000 1.061 100 A CA -0.322 51.605 52.037 -0.182 0.000 0.689 100 A CB 0.434 19.179 19.000 -0.424 0.000 1.280 100 A HN 0.115 nan 8.150 nan 0.000 0.406 101 A N 1.031 123.716 122.820 -0.225 0.000 2.271 101 A HA 0.655 4.975 4.320 -0.000 0.000 0.317 101 A C -0.593 176.800 177.584 -0.317 0.000 1.245 101 A CA -0.411 51.448 52.037 -0.296 0.000 0.857 101 A CB 0.478 19.322 19.000 -0.260 0.000 1.175 101 A HN 1.429 nan 8.150 nan 0.000 0.512 102 V N 2.946 122.616 119.914 -0.408 0.000 2.398 102 V HA 0.405 4.525 4.120 -0.000 0.000 0.286 102 V C -0.993 174.814 176.094 -0.478 0.000 1.026 102 V CA -0.197 61.928 62.300 -0.292 0.000 0.868 102 V CB 0.765 32.485 31.823 -0.172 0.000 0.982 102 V HN 0.690 nan 8.190 nan 0.000 0.443 103 F N 5.270 125.098 119.950 -0.203 0.000 2.308 103 F HA 0.487 5.014 4.527 -0.000 0.000 0.370 103 F C -0.114 175.360 175.800 -0.544 0.000 1.100 103 F CA -0.636 57.160 58.000 -0.339 0.000 1.108 103 F CB 1.371 40.138 39.000 -0.388 0.000 1.293 103 F HN 0.302 nan 8.300 nan 0.000 0.478 104 L N 4.511 125.628 121.223 -0.178 0.000 2.268 104 L HA 0.620 4.960 4.340 -0.000 0.000 0.289 104 L C 0.811 177.605 176.870 -0.127 0.000 1.064 104 L CA -0.305 54.460 54.840 -0.124 0.000 0.824 104 L CB 0.113 42.196 42.059 0.039 0.000 1.202 104 L HN 0.790 nan 8.230 nan 0.000 0.433 105 A N 3.698 126.413 122.820 -0.174 0.000 2.596 105 A HA -0.008 4.311 4.320 -0.000 0.000 0.300 105 A C 0.689 178.220 177.584 -0.089 0.000 1.495 105 A CA 1.180 53.215 52.037 -0.003 0.000 0.769 105 A CB -2.027 16.988 19.000 0.024 0.000 1.047 105 A HN 1.402 nan 8.150 nan 0.000 0.436 106 A N -0.994 121.749 122.820 -0.129 0.000 2.284 106 A HA 0.944 5.264 4.320 -0.000 0.000 0.317 106 A C -0.009 177.632 177.584 0.095 0.000 1.120 106 A CA -0.639 51.364 52.037 -0.058 0.000 0.900 106 A CB 0.664 19.733 19.000 0.116 0.000 1.319 106 A HN 0.763 nan 8.150 nan 0.000 0.494 110 D N -2.550 117.868 120.400 0.031 0.000 2.692 110 D HA 0.392 5.032 4.640 -0.000 0.000 0.290 110 D C -0.529 175.724 176.300 -0.077 0.000 1.281 110 D CA -0.162 53.839 54.000 0.002 0.000 0.804 110 D CB 0.120 40.996 40.800 0.127 0.000 1.331 110 D HN 0.269 nan 8.370 nan 0.000 0.432 111 S N -0.967 114.726 115.700 -0.011 0.000 2.614 111 S HA 0.303 4.772 4.470 -0.000 0.000 0.230 111 S C 0.956 175.531 174.600 -0.042 0.000 0.952 111 S CA -0.036 58.174 58.200 0.017 0.000 0.949 111 S CB -0.335 62.940 63.200 0.124 0.000 0.786 111 S HN 0.335 nan 8.310 nan 0.000 0.478 112 V N 0.911 120.743 119.914 -0.136 0.000 2.599 112 V HA 0.172 4.292 4.120 -0.000 0.000 0.237 112 V C 1.064 176.949 176.094 -0.349 0.000 1.081 112 V CA 0.601 62.718 62.300 -0.306 0.000 1.107 112 V CB -0.516 30.979 31.823 -0.547 0.000 0.808 112 V HN 0.572 nan 8.190 nan 0.000 0.486 113 H N 0.181 119.205 119.070 -0.075 0.000 2.497 113 H HA 0.325 4.881 4.556 -0.000 0.000 0.348 113 H C -0.211 175.096 175.328 -0.036 0.000 1.335 113 H CA -0.832 55.118 56.048 -0.162 0.000 1.395 113 H CB 0.222 29.743 29.762 -0.401 0.000 1.658 113 H HN 0.176 nan 8.280 nan 0.000 0.613 114 N N -0.438 118.341 118.700 0.132 0.000 2.454 114 N HA -0.084 4.656 4.740 -0.000 0.000 0.254 114 N C 0.750 176.387 175.510 0.211 0.000 1.228 114 N CA 0.356 53.476 53.050 0.116 0.000 0.900 114 N CB 0.634 39.198 38.487 0.128 0.000 1.089 114 N HN 0.348 nan 8.380 nan 0.000 0.449 115 S N 0.865 116.636 115.700 0.118 0.000 2.420 115 S HA -0.176 4.294 4.470 -0.000 0.000 0.237 115 S C 1.452 176.234 174.600 0.303 0.000 1.023 115 S CA 1.522 59.842 58.200 0.200 0.000 0.991 115 S CB -0.364 62.877 63.200 0.067 0.000 0.792 115 S HN 0.795 nan 8.310 nan 0.000 0.488 116 S N 0.268 116.123 115.700 0.259 0.000 2.575 116 S HA 0.173 4.642 4.470 -0.000 0.000 0.215 116 S C 1.261 176.019 174.600 0.264 0.000 0.966 116 S CA -0.383 57.958 58.200 0.235 0.000 0.911 116 S CB -0.500 62.806 63.200 0.176 0.000 0.780 116 S HN 0.378 nan 8.310 nan 0.000 0.514 117 F N 4.064 124.122 119.950 0.181 0.000 2.043 117 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 117 F C 2.306 178.256 175.800 0.251 0.000 1.121 117 F CA 2.075 60.189 58.000 0.190 0.000 1.199 117 F CB -0.885 38.238 39.000 0.206 0.000 0.968 117 F HN 0.201 nan 8.300 nan 0.000 0.478 118 V N -0.707 119.318 119.914 0.186 0.000 2.392 118 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 118 V C 2.325 178.526 176.094 0.178 0.000 1.059 118 V CA 2.043 64.484 62.300 0.236 0.000 1.051 118 V CB -1.273 30.828 31.823 0.464 0.000 0.658 118 V HN 0.486 nan 8.190 nan 0.000 0.455 119 L N 0.022 121.254 121.223 0.016 0.000 2.027 119 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 119 L C 2.938 179.794 176.870 -0.024 0.000 1.074 119 L CA 2.200 56.956 54.840 -0.139 0.000 0.745 119 L CB -0.692 41.291 42.059 -0.127 0.000 0.898 119 L HN 0.352 nan 8.230 nan 0.000 0.433 120 E N -0.429 119.762 120.200 -0.015 0.000 2.058 120 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 120 E C 2.295 178.832 176.600 -0.106 0.000 0.997 120 E CA 1.021 57.402 56.400 -0.032 0.000 0.801 120 E CB -0.052 29.659 29.700 0.019 0.000 0.746 120 E HN 0.426 nan 8.360 nan 0.000 0.450 121 Q N -0.089 119.584 119.800 -0.211 0.000 2.084 121 Q HA -0.193 4.146 4.340 -0.000 0.000 0.202 121 Q C 2.041 177.927 176.000 -0.190 0.000 0.978 121 Q CA 1.313 56.935 55.803 -0.301 0.000 0.844 121 Q CB -0.561 27.791 28.738 -0.643 0.000 0.898 121 Q HN 0.433 nan 8.270 nan 0.000 0.426 122 Y N 2.215 122.359 120.300 -0.260 0.000 2.114 122 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 122 Y C 2.087 177.811 175.900 -0.294 0.000 1.143 122 Y CA 1.782 59.526 58.100 -0.592 0.000 1.135 122 Y CB -0.455 37.668 38.460 -0.562 0.000 0.980 122 Y HN 0.150 nan 8.280 nan 0.000 0.499 123 N N 0.404 119.013 118.700 -0.151 0.000 2.149 123 N HA -0.190 4.549 4.740 -0.000 0.000 0.188 123 N C 1.500 176.898 175.510 -0.186 0.000 1.019 123 N CA 1.698 54.676 53.050 -0.121 0.000 0.857 123 N CB -0.108 38.371 38.487 -0.013 0.000 0.997 123 N HN 0.509 nan 8.380 nan 0.000 0.426 124 E N 0.473 120.559 120.200 -0.190 0.000 2.107 124 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 124 E C 1.529 178.006 176.600 -0.204 0.000 0.982 124 E CA 0.663 56.965 56.400 -0.163 0.000 0.809 124 E CB -0.151 29.467 29.700 -0.136 0.000 0.756 124 E HN 0.457 nan 8.360 nan 0.000 0.459 125 R N 0.403 120.728 120.500 -0.291 0.000 2.320 125 R HA 0.108 4.448 4.340 -0.000 0.000 0.211 125 R C 0.109 176.194 176.300 -0.359 0.000 0.931 125 R CA 0.275 56.205 56.100 -0.284 0.000 1.071 125 R CB 0.312 30.450 30.300 -0.271 0.000 1.025 125 R HN -0.143 nan 8.270 nan 0.000 0.495 126 T N 3.427 117.731 114.554 -0.417 0.000 2.912 126 T HA 0.249 4.599 4.350 -0.000 0.000 0.326 126 T C -2.385 172.187 174.700 -0.213 0.000 1.080 126 T CA -1.513 60.320 62.100 -0.444 0.000 1.000 126 T CB 1.831 70.230 68.868 -0.781 0.000 1.008 126 T HN -0.003 nan 8.240 nan 0.000 0.473 127 P HA 0.238 nan 4.420 nan 0.000 0.272 127 P C 0.842 178.160 177.300 0.029 0.000 1.223 127 P CA -0.333 62.732 63.100 -0.059 0.000 0.784 127 P CB 0.854 32.517 31.700 -0.061 0.000 0.923 128 A N 3.292 126.176 122.820 0.108 0.000 1.917 128 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 128 A C 2.025 179.750 177.584 0.235 0.000 1.182 128 A CA 2.304 54.485 52.037 0.241 0.000 0.633 128 A CB -1.328 17.737 19.000 0.107 0.000 0.819 128 A HN 0.726 nan 8.150 nan 0.000 0.448 129 E N 0.271 120.532 120.200 0.101 0.000 2.118 129 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 129 E C 1.488 178.129 176.600 0.069 0.000 0.992 129 E CA 1.578 58.023 56.400 0.075 0.000 0.804 129 E CB -0.619 29.098 29.700 0.028 0.000 0.741 129 E HN 0.556 nan 8.360 nan 0.000 0.458 130 N N 0.247 118.941 118.700 -0.010 0.000 2.258 130 N HA -0.158 4.582 4.740 -0.000 0.000 0.187 130 N C 0.802 176.310 175.510 -0.003 0.000 1.012 130 N CA 1.401 54.404 53.050 -0.078 0.000 0.870 130 N CB -0.361 37.973 38.487 -0.255 0.000 0.977 130 N HN 0.415 nan 8.380 nan 0.000 0.434 131 W N 1.007 122.352 121.300 0.075 0.000 2.699 131 W HA 0.208 4.868 4.660 -0.000 0.000 0.249 131 W C 0.992 177.468 176.519 -0.072 0.000 1.280 131 W CA -0.201 57.093 57.345 -0.085 0.000 1.345 131 W CB -0.145 29.315 29.460 -0.000 0.000 1.128 131 W HN -0.046 nan 8.180 nan 0.000 0.642 132 L N -0.014 121.349 121.223 0.234 0.000 5.891 132 L HA -0.441 3.899 4.340 -0.000 0.000 0.053 132 L C 1.482 178.424 176.870 0.121 0.000 2.528 132 L CA 1.804 56.739 54.840 0.159 0.000 1.612 132 L CB -1.298 40.879 42.059 0.196 0.000 2.817 132 L HN 0.099 nan 8.230 nan 0.000 0.990 133 D N -0.341 120.120 120.400 0.101 0.000 2.336 133 D HA 0.078 4.718 4.640 -0.000 0.000 0.228 133 D C 0.361 176.669 176.300 0.013 0.000 1.120 133 D CA 0.229 54.261 54.000 0.054 0.000 0.839 133 D CB -0.362 40.461 40.800 0.038 0.000 0.932 133 D HN 0.348 nan 8.370 nan 0.000 0.509 134 T N 0.986 115.532 114.554 -0.014 0.000 2.930 134 T HA 0.063 4.413 4.350 -0.000 0.000 0.306 134 T C 0.246 174.827 174.700 -0.198 0.000 1.045 134 T CA -0.010 62.001 62.100 -0.147 0.000 1.134 134 T CB 0.954 69.668 68.868 -0.257 0.000 0.961 134 T HN 0.138 nan 8.240 nan 0.000 0.545 135 Q N 1.795 121.439 119.800 -0.261 0.000 2.314 135 Q HA 0.385 4.724 4.340 -0.000 0.000 0.259 135 Q C -1.187 174.579 176.000 -0.390 0.000 0.951 135 Q CA -0.298 55.398 55.803 -0.178 0.000 0.909 135 Q CB 0.868 29.613 28.738 0.011 0.000 1.236 135 Q HN 0.519 nan 8.270 nan 0.000 0.444 136 F N 3.484 123.376 119.950 -0.097 0.000 2.402 136 F HA 0.464 4.990 4.527 -0.000 0.000 0.355 136 F C -0.407 175.345 175.800 -0.080 0.000 1.123 136 F CA -0.465 57.453 58.000 -0.136 0.000 1.021 136 F CB 0.880 39.741 39.000 -0.232 0.000 1.160 136 F HN 0.255 nan 8.300 nan 0.000 0.451 137 L N 5.616 126.898 121.223 0.098 0.000 2.388 137 L HA 0.605 4.945 4.340 -0.000 0.000 0.264 137 L C -2.564 174.369 176.870 0.105 0.000 0.998 137 L CA -2.144 52.740 54.840 0.074 0.000 0.817 137 L CB 2.953 45.034 42.059 0.037 0.000 1.338 137 L HN 0.290 nan 8.230 nan 0.000 0.414 138 P HA 0.203 nan 4.420 nan 0.000 0.288 138 P C -1.196 176.178 177.300 0.123 0.000 1.267 138 P CA -0.157 62.968 63.100 0.042 0.000 0.815 138 P CB 0.943 32.636 31.700 -0.012 0.000 0.989 139 Y N 0.097 120.376 120.300 -0.034 0.000 2.830 139 Y HA 0.571 5.121 4.550 -0.000 0.000 0.255 139 Y C 0.618 176.508 175.900 -0.016 0.000 1.130 139 Y CA -0.552 57.530 58.100 -0.029 0.000 1.217 139 Y CB -0.173 38.263 38.460 -0.040 0.000 1.296 139 Y HN 0.348 nan 8.280 nan 0.000 0.571 140 G N 1.253 109.918 108.800 -0.225 0.000 3.410 140 G HA2 0.591 4.551 3.960 -0.000 0.000 0.189 140 G HA3 0.591 4.551 3.960 -0.000 0.000 0.189 140 G C -0.649 174.203 174.900 -0.081 0.000 1.404 140 G CA -0.189 44.793 45.100 -0.196 0.000 0.898 140 G HN 0.518 nan 8.290 nan 0.000 0.650 141 S N -0.767 114.886 115.700 -0.079 0.000 2.570 141 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 141 S C -2.335 172.237 174.600 -0.047 0.000 1.149 141 S CA -0.718 57.456 58.200 -0.045 0.000 0.837 141 S CB 2.326 65.510 63.200 -0.027 0.000 1.124 141 S HN 0.318 nan 8.310 nan 0.000 0.465 142 P HA -0.143 nan 4.420 nan 0.000 0.221 142 P C 0.837 178.119 177.300 -0.030 0.000 1.145 142 P CA 1.380 64.461 63.100 -0.032 0.000 0.795 142 P CB 0.070 31.756 31.700 -0.023 0.000 0.775 143 E N 0.324 120.508 120.200 -0.026 0.000 2.216 143 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 143 E C 0.529 177.114 176.600 -0.025 0.000 0.973 143 E CA 0.558 56.946 56.400 -0.021 0.000 0.851 143 E CB -0.255 29.436 29.700 -0.015 0.000 0.804 143 E HN 0.203 nan 8.360 nan 0.000 0.477 144 E N 2.441 122.621 120.200 -0.033 0.000 3.303 144 E HA 0.219 4.569 4.350 -0.000 0.000 0.215 144 E C -2.545 174.009 176.600 -0.076 0.000 1.181 144 E CA -2.738 53.639 56.400 -0.040 0.000 0.998 144 E CB 1.045 30.727 29.700 -0.028 0.000 1.312 144 E HN -0.029 nan 8.360 nan 0.000 0.412 145 P HA 0.029 nan 4.420 nan 0.000 0.267 145 P C -0.674 176.515 177.300 -0.186 0.000 1.205 145 P CA 0.194 63.222 63.100 -0.120 0.000 0.765 145 P CB 0.866 32.514 31.700 -0.087 0.000 0.828 146 L N 3.111 124.140 121.223 -0.322 0.000 2.436 146 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 146 L C 0.111 176.658 176.870 -0.538 0.000 0.974 146 L CA -0.355 54.145 54.840 -0.567 0.000 0.826 146 L CB 2.550 43.947 42.059 -1.104 0.000 1.291 146 L HN 0.269 nan 8.230 nan 0.000 0.406 147 T N 0.547 114.924 114.554 -0.296 0.000 2.876 147 T HA 0.543 4.892 4.350 -0.000 0.000 0.289 147 T C -0.191 174.586 174.700 0.129 0.000 1.014 147 T CA -0.637 61.441 62.100 -0.038 0.000 0.986 147 T CB 1.979 70.828 68.868 -0.032 0.000 1.021 147 T HN 0.696 nan 8.240 nan 0.000 0.458 151 F N 3.934 123.743 119.950 -0.236 0.000 2.578 151 F HA 0.464 4.991 4.527 -0.000 0.000 0.376 151 F C 1.350 176.903 175.800 -0.410 0.000 1.085 151 F CA 0.241 58.149 58.000 -0.153 0.000 1.260 151 F CB -0.024 39.124 39.000 0.246 0.000 1.095 151 F HN 0.545 nan 8.300 nan 0.000 0.573 152 G N 3.592 112.402 108.800 0.016 0.000 2.502 152 G HA2 0.411 4.371 3.960 -0.000 0.000 0.305 152 G HA3 0.411 4.371 3.960 -0.000 0.000 0.305 152 G C -1.772 173.149 174.900 0.036 0.000 1.190 152 G CA -1.241 43.810 45.100 -0.080 0.000 0.933 152 G HN 0.401 nan 8.290 nan 0.000 0.503 153 P HA -0.087 nan 4.420 nan 0.000 0.217 153 P C 1.297 178.646 177.300 0.082 0.000 1.150 153 P CA 1.067 64.175 63.100 0.013 0.000 0.832 153 P CB 0.363 32.059 31.700 -0.007 0.000 0.787 154 K N -0.497 119.968 120.400 0.108 0.000 2.025 154 K HA -0.072 4.247 4.320 -0.000 0.000 0.207 154 K C 2.062 178.800 176.600 0.230 0.000 1.049 154 K CA 1.179 57.554 56.287 0.148 0.000 0.933 154 K CB -1.326 31.182 32.500 0.012 0.000 0.714 154 K HN 0.054 nan 8.250 nan 0.000 0.438 155 F N 0.719 120.697 119.950 0.047 0.000 2.134 155 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 155 F C 1.528 177.356 175.800 0.046 0.000 1.097 155 F CA 1.239 59.262 58.000 0.038 0.000 1.264 155 F CB 0.006 39.031 39.000 0.042 0.000 1.001 155 F HN -0.068 nan 8.300 nan 0.000 0.479 156 L N -0.138 121.125 121.223 0.066 0.000 2.046 156 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 156 L C 2.781 179.674 176.870 0.039 0.000 1.077 156 L CA 1.221 56.066 54.840 0.010 0.000 0.747 156 L CB -1.089 40.963 42.059 -0.011 0.000 0.896 156 L HN 0.249 nan 8.230 nan 0.000 0.432 157 A N -0.849 121.996 122.820 0.042 0.000 1.929 157 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 157 A C 1.904 179.447 177.584 -0.068 0.000 1.176 157 A CA 1.362 53.406 52.037 0.012 0.000 0.628 157 A CB -0.559 18.443 19.000 0.003 0.000 0.816 157 A HN 0.424 nan 8.150 nan 0.000 0.444 158 H N -0.720 118.314 119.070 -0.060 0.000 2.431 158 H HA 0.156 4.712 4.556 -0.000 0.000 0.295 158 H C 1.634 176.871 175.328 -0.151 0.000 1.038 158 H CA 1.324 57.327 56.048 -0.073 0.000 1.360 158 H CB 0.296 30.034 29.762 -0.040 0.000 1.433 158 H HN 0.231 nan 8.280 nan 0.000 0.536 159 K N -0.229 120.052 120.400 -0.198 0.000 2.335 159 K HA 0.172 4.492 4.320 -0.000 0.000 0.195 159 K C 0.969 177.326 176.600 -0.404 0.000 1.058 159 K CA 0.385 56.429 56.287 -0.405 0.000 0.988 159 K CB 0.706 32.711 32.500 -0.826 0.000 0.880 159 K HN 0.155 nan 8.250 nan 0.000 0.513 160 L N -1.390 119.648 121.223 -0.309 0.000 2.577 160 L HA 0.150 4.490 4.340 -0.000 0.000 0.225 160 L C 0.701 177.537 176.870 -0.058 0.000 1.053 160 L CA 0.822 55.581 54.840 -0.134 0.000 0.866 160 L CB 0.100 42.138 42.059 -0.034 0.000 1.132 160 L HN -0.006 nan 8.230 nan 0.000 0.486 161 Y N 0.206 120.454 120.300 -0.086 0.000 2.696 161 Y HA 0.158 4.708 4.550 -0.000 0.000 0.260 161 Y C 1.962 177.822 175.900 -0.067 0.000 1.165 161 Y CA -0.778 57.296 58.100 -0.043 0.000 1.189 161 Y CB -0.219 38.240 38.460 -0.002 0.000 1.180 161 Y HN 0.186 nan 8.280 nan 0.000 0.538 162 Q N 0.679 120.491 119.800 0.021 0.000 2.308 162 Q HA -0.154 4.186 4.340 -0.000 0.000 0.209 162 Q C 0.588 176.574 176.000 -0.024 0.000 0.985 162 Q CA 1.858 57.640 55.803 -0.036 0.000 0.881 162 Q CB -0.260 28.440 28.738 -0.064 0.000 0.917 162 Q HN 0.589 nan 8.270 nan 0.000 0.443 163 L N 0.141 121.353 121.223 -0.019 0.000 2.808 163 L HA 0.291 4.631 4.340 -0.000 0.000 0.246 163 L C 0.299 177.164 176.870 -0.008 0.000 1.153 163 L CA -0.636 54.191 54.840 -0.021 0.000 0.956 163 L CB 0.799 42.838 42.059 -0.034 0.000 1.270 163 L HN 0.089 nan 8.230 nan 0.000 0.528 164 C N 0.174 119.491 119.300 0.027 0.000 2.362 164 C HA 0.437 4.897 4.460 -0.000 0.000 0.363 164 C C 1.359 176.399 174.990 0.083 0.000 1.220 164 C CA -0.780 58.276 59.018 0.063 0.000 2.379 164 C CB 1.493 29.322 27.740 0.149 0.000 2.351 164 C HN 0.529 nan 8.230 nan 0.000 0.582 165 S N 2.523 118.273 115.700 0.084 0.000 2.593 165 S HA 0.180 4.650 4.470 -0.000 0.000 0.269 165 S C -1.432 173.213 174.600 0.075 0.000 1.334 165 S CA -0.520 57.721 58.200 0.067 0.000 1.015 165 S CB 0.418 63.656 63.200 0.063 0.000 0.912 165 S HN 0.700 nan 8.310 nan 0.000 0.541 166 P HA -0.082 nan 4.420 nan 0.000 0.220 166 P C 0.715 178.033 177.300 0.030 0.000 1.148 166 P CA 1.144 64.260 63.100 0.026 0.000 0.803 166 P CB 0.045 31.752 31.700 0.011 0.000 0.782 167 E N 0.226 120.456 120.200 0.049 0.000 2.072 167 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 167 E C 1.868 178.520 176.600 0.088 0.000 0.985 167 E CA 1.094 57.527 56.400 0.055 0.000 0.801 167 E CB -0.890 28.852 29.700 0.070 0.000 0.750 167 E HN 0.217 nan 8.360 nan 0.000 0.452 168 D N -0.046 120.444 120.400 0.151 0.000 2.144 168 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 168 D C 1.877 178.284 176.300 0.178 0.000 0.984 168 D CA 0.547 54.701 54.000 0.256 0.000 0.834 168 D CB -0.130 40.868 40.800 0.329 0.000 0.955 168 D HN 0.086 nan 8.370 nan 0.000 0.465 169 L N 0.801 122.054 121.223 0.051 0.000 2.056 169 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 169 L C 2.088 178.864 176.870 -0.156 0.000 1.078 169 L CA 1.612 56.340 54.840 -0.187 0.000 0.749 169 L CB -0.693 41.296 42.059 -0.118 0.000 0.901 169 L HN -0.049 nan 8.230 nan 0.000 0.433 170 A N -0.613 122.164 122.820 -0.072 0.000 1.902 170 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 170 A C 2.226 179.746 177.584 -0.107 0.000 1.181 170 A CA 1.863 53.853 52.037 -0.078 0.000 0.623 170 A CB -0.973 17.997 19.000 -0.050 0.000 0.818 170 A HN 0.481 nan 8.150 nan 0.000 0.443 171 L N -0.156 121.018 121.223 -0.083 0.000 1.994 171 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 171 L C 2.705 179.423 176.870 -0.253 0.000 1.071 171 L CA 2.345 57.094 54.840 -0.151 0.000 0.745 171 L CB -0.908 41.120 42.059 -0.050 0.000 0.892 171 L HN 0.333 nan 8.230 nan 0.000 0.431 172 A N -1.465 121.300 122.820 -0.093 0.000 1.908 172 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 172 A C 2.366 179.863 177.584 -0.144 0.000 1.181 172 A CA 2.042 54.065 52.037 -0.025 0.000 0.627 172 A CB -1.018 17.992 19.000 0.017 0.000 0.818 172 A HN 0.546 nan 8.150 nan 0.000 0.445 173 S N 0.143 115.742 115.700 -0.169 0.000 2.419 173 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 173 S C 2.032 176.564 174.600 -0.114 0.000 1.016 173 S CA 1.510 59.634 58.200 -0.127 0.000 0.974 173 S CB -0.277 62.854 63.200 -0.114 0.000 0.786 173 S HN 0.888 nan 8.310 nan 0.000 0.492 174 S N -0.034 115.565 115.700 -0.168 0.000 2.556 174 S HA 0.316 4.786 4.470 -0.000 0.000 0.216 174 S C 1.149 175.611 174.600 -0.230 0.000 0.970 174 S CA -0.123 57.977 58.200 -0.167 0.000 0.912 174 S CB -0.084 63.012 63.200 -0.173 0.000 0.790 174 S HN 0.411 nan 8.310 nan 0.000 0.504 175 L N 1.197 122.225 121.223 -0.324 0.000 2.840 175 L HA 0.351 4.691 4.340 -0.000 0.000 0.249 175 L C 0.308 177.113 176.870 -0.109 0.000 1.119 175 L CA -0.183 54.406 54.840 -0.418 0.000 0.930 175 L CB 0.635 41.990 42.059 -1.173 0.000 1.295 175 L HN 0.242 nan 8.230 nan 0.000 0.534 176 V N -0.052 119.867 119.914 0.009 0.000 2.694 176 V HA 0.180 4.300 4.120 -0.000 0.000 0.306 176 V C 0.037 176.328 176.094 0.327 0.000 1.054 176 V CA -0.257 62.141 62.300 0.164 0.000 1.161 176 V CB 0.184 32.075 31.823 0.112 0.000 0.916 176 V HN 0.280 nan 8.190 nan 0.000 0.490 177 R N 4.096 124.782 120.500 0.311 0.000 2.867 177 R HA 0.580 4.920 4.340 -0.000 0.000 0.268 177 R C -2.775 173.559 176.300 0.056 0.000 1.014 177 R CA -2.130 54.052 56.100 0.136 0.000 0.946 177 R CB 2.267 32.581 30.300 0.024 0.000 1.208 177 R HN 0.561 nan 8.270 nan 0.000 0.477 178 P HA -0.017 nan 4.420 nan 0.000 0.266 178 P C -0.696 176.491 177.300 -0.189 0.000 1.195 178 P CA 0.317 63.213 63.100 -0.340 0.000 0.768 178 P CB 1.460 32.808 31.700 -0.587 0.000 0.838 179 S N 1.244 116.821 115.700 -0.205 0.000 3.331 179 S HA 0.731 5.201 4.470 -0.000 0.000 0.316 179 S C -1.030 173.363 174.600 -0.345 0.000 1.104 179 S CA -0.418 57.639 58.200 -0.239 0.000 0.977 179 S CB 1.063 64.173 63.200 -0.150 0.000 1.370 179 S HN 0.605 nan 8.310 nan 0.000 0.731 180 S N -0.537 114.899 115.700 -0.439 0.000 2.580 180 S HA 0.416 4.886 4.470 -0.000 0.000 0.281 180 S C -0.430 173.885 174.600 -0.475 0.000 1.129 180 S CA -0.592 57.244 58.200 -0.607 0.000 0.862 180 S CB 0.653 63.161 63.200 -1.153 0.000 1.090 180 S HN 0.584 nan 8.310 nan 0.000 0.451 181 L N 3.327 124.433 121.223 -0.196 0.000 2.492 181 L HA 0.356 4.696 4.340 -0.000 0.000 0.223 181 L C 0.193 177.170 176.870 0.179 0.000 1.132 181 L CA 0.255 55.138 54.840 0.072 0.000 0.850 181 L CB -0.528 41.589 42.059 0.098 0.000 0.966 181 L HN 0.769 nan 8.230 nan 0.000 0.454 185 D N 0.451 120.941 120.400 0.151 0.000 2.144 185 D HA -0.056 4.584 4.640 -0.000 0.000 0.200 185 D C 1.740 178.181 176.300 0.234 0.000 0.978 185 D CA 1.454 55.560 54.000 0.176 0.000 0.833 185 D CB 0.047 40.956 40.800 0.182 0.000 0.961 185 D HN 0.339 nan 8.370 nan 0.000 0.470 186 L N 0.103 121.465 121.223 0.231 0.000 2.395 186 L HA 0.000 4.340 4.340 -0.000 0.000 0.218 186 L C 2.228 179.256 176.870 0.264 0.000 1.130 186 L CA 0.872 55.894 54.840 0.303 0.000 0.826 186 L CB -0.263 41.940 42.059 0.240 0.000 0.941 186 L HN 0.141 nan 8.230 nan 0.000 0.451 187 S N -1.062 114.742 115.700 0.172 0.000 2.527 187 S HA -0.055 4.415 4.470 -0.000 0.000 0.222 187 S C 1.625 176.256 174.600 0.052 0.000 0.985 187 S CA 0.113 58.376 58.200 0.104 0.000 0.921 187 S CB -0.105 63.142 63.200 0.079 0.000 0.772 187 S HN 0.366 nan 8.310 nan 0.000 0.529 188 K N 1.331 121.773 120.400 0.070 0.000 2.487 188 K HA 0.498 4.818 4.320 -0.000 0.000 0.192 188 K C 0.544 177.032 176.600 -0.187 0.000 1.027 188 K CA 0.459 56.741 56.287 -0.009 0.000 1.054 188 K CB 0.145 32.679 32.500 0.056 0.000 0.824 188 K HN 0.517 nan 8.250 nan 0.000 0.510 192 F N 1.358 121.304 119.950 -0.006 0.000 2.482 192 F HA 0.677 5.204 4.527 -0.000 0.000 0.331 192 F C 0.423 176.187 175.800 -0.061 0.000 1.115 192 F CA -1.646 56.291 58.000 -0.105 0.000 0.955 192 F CB 1.373 40.023 39.000 -0.582 0.000 1.136 192 F HN -0.133 nan 8.300 nan 0.000 0.452 193 T N -2.257 112.431 114.554 0.223 0.000 2.940 193 T HA 0.332 4.682 4.350 -0.000 0.000 0.288 193 T C 0.563 175.383 174.700 0.200 0.000 1.033 193 T CA -0.781 61.407 62.100 0.146 0.000 1.033 193 T CB 1.844 70.772 68.868 0.099 0.000 1.079 193 T HN 0.476 nan 8.240 nan 0.000 0.496 194 D N 0.552 121.030 120.400 0.131 0.000 2.097 194 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 194 D C 1.691 178.061 176.300 0.116 0.000 0.989 194 D CA 1.432 55.508 54.000 0.128 0.000 0.827 194 D CB -0.031 40.809 40.800 0.068 0.000 0.966 194 D HN 0.900 nan 8.370 nan 0.000 0.456 195 E N 0.716 120.969 120.200 0.088 0.000 2.160 195 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 195 E C 1.855 178.501 176.600 0.077 0.000 0.991 195 E CA 1.030 57.470 56.400 0.067 0.000 0.810 195 E CB 0.296 30.025 29.700 0.049 0.000 0.742 195 E HN 0.220 nan 8.360 nan 0.000 0.466 196 R N -1.076 119.494 120.500 0.116 0.000 2.049 196 R HA 0.104 4.444 4.340 -0.000 0.000 0.202 196 R C 2.261 178.653 176.300 0.154 0.000 1.306 196 R CA 0.510 56.680 56.100 0.116 0.000 1.107 196 R CB -0.748 29.624 30.300 0.119 0.000 0.996 196 R HN 0.098 nan 8.270 nan 0.000 0.469 197 F N 1.834 121.833 119.950 0.082 0.000 2.095 197 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 197 F C 1.881 177.711 175.800 0.049 0.000 1.104 197 F CA 1.905 59.948 58.000 0.072 0.000 1.232 197 F CB -0.405 38.667 39.000 0.120 0.000 0.987 197 F HN 0.110 nan 8.300 nan 0.000 0.475 198 G N -1.153 107.823 108.800 0.293 0.000 2.776 198 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.209 198 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.209 198 G C 1.373 176.288 174.900 0.025 0.000 1.145 198 G CA 0.694 45.887 45.100 0.155 0.000 0.791 198 G HN 0.502 nan 8.290 nan 0.000 0.530 199 S N -0.796 114.903 115.700 -0.002 0.000 2.535 199 S HA 0.267 4.737 4.470 -0.000 0.000 0.214 199 S C 0.533 175.107 174.600 -0.043 0.000 0.980 199 S CA -0.296 57.900 58.200 -0.008 0.000 0.907 199 S CB 0.463 63.670 63.200 0.012 0.000 0.790 199 S HN -0.044 nan 8.310 nan 0.000 0.510 200 V N 2.686 122.529 119.914 -0.119 0.000 2.465 200 V HA 0.315 4.435 4.120 -0.000 0.000 0.279 200 V C 0.173 176.192 176.094 -0.126 0.000 1.045 200 V CA -0.904 61.314 62.300 -0.136 0.000 0.938 200 V CB 1.084 32.777 31.823 -0.217 0.000 0.986 200 V HN 0.283 nan 8.190 nan 0.000 0.467 201 K N 4.604 124.964 120.400 -0.067 0.000 2.451 201 K HA 0.285 4.605 4.320 -0.000 0.000 0.280 201 K C -0.079 176.463 176.600 -0.098 0.000 1.020 201 K CA 0.078 56.335 56.287 -0.050 0.000 1.008 201 K CB 0.491 32.994 32.500 0.004 0.000 0.917 201 K HN 0.567 nan 8.250 nan 0.000 0.478 202 R N 1.942 122.423 120.500 -0.032 0.000 2.445 202 R HA 0.397 4.737 4.340 -0.000 0.000 0.308 202 R C -1.002 175.335 176.300 0.061 0.000 0.961 202 R CA -0.848 55.297 56.100 0.074 0.000 0.862 202 R CB 1.556 31.916 30.300 0.099 0.000 1.144 202 R HN 0.230 nan 8.270 nan 0.000 0.447 203 V N 3.869 123.837 119.914 0.089 0.000 2.444 203 V HA 0.261 4.381 4.120 -0.000 0.000 0.294 203 V C -1.195 175.028 176.094 0.215 0.000 1.022 203 V CA -0.894 61.452 62.300 0.076 0.000 0.850 203 V CB 1.480 33.251 31.823 -0.086 0.000 0.992 203 V HN 0.606 nan 8.190 nan 0.000 0.426 204 Y N 5.276 125.647 120.300 0.117 0.000 2.341 204 Y HA 0.662 5.212 4.550 -0.000 0.000 0.337 204 Y C -0.142 175.815 175.900 0.095 0.000 1.014 204 Y CA -0.922 57.261 58.100 0.139 0.000 1.111 204 Y CB 1.473 39.977 38.460 0.074 0.000 1.194 204 Y HN 0.532 nan 8.280 nan 0.000 0.462 205 I N 7.032 127.644 120.570 0.070 0.000 2.330 205 I HA 0.294 4.463 4.170 -0.000 0.000 0.289 205 I C -0.847 175.391 176.117 0.201 0.000 1.001 205 I CA -0.925 60.445 61.300 0.116 0.000 1.193 205 I CB 1.139 39.148 38.000 0.015 0.000 1.345 205 I HN 0.255 nan 8.210 nan 0.000 0.461 206 V N 5.414 125.489 119.914 0.268 0.000 2.509 206 V HA 0.186 4.306 4.120 -0.000 0.000 0.284 206 V C -0.044 176.133 176.094 0.139 0.000 1.047 206 V CA -0.444 62.014 62.300 0.262 0.000 0.952 206 V CB 1.461 33.399 31.823 0.191 0.000 0.988 206 V HN 0.794 nan 8.190 nan 0.000 0.469 207 C N 3.943 123.321 119.300 0.130 0.000 2.250 207 C HA 0.268 4.727 4.460 -0.000 0.000 0.319 207 C C 2.011 177.043 174.990 0.069 0.000 1.124 207 C CA -0.083 58.977 59.018 0.069 0.000 1.527 207 C CB -0.270 27.496 27.740 0.043 0.000 2.001 207 C HN 1.104 nan 8.230 nan 0.000 0.435 208 T N -0.650 113.936 114.554 0.052 0.000 2.714 208 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 208 T C 0.969 175.689 174.700 0.034 0.000 1.036 208 T CA 1.809 63.936 62.100 0.044 0.000 1.148 208 T CB -0.079 68.807 68.868 0.030 0.000 0.856 208 T HN 0.659 nan 8.240 nan 0.000 0.462 209 E N 1.339 121.552 120.200 0.021 0.000 2.444 209 E HA 0.214 4.564 4.350 -0.000 0.000 0.191 209 E C 0.043 176.647 176.600 0.007 0.000 1.041 209 E CA -0.249 56.156 56.400 0.008 0.000 0.883 209 E CB -0.289 29.407 29.700 -0.006 0.000 1.024 209 E HN 0.605 nan 8.360 nan 0.000 0.470 210 D N 1.450 121.868 120.400 0.031 0.000 2.450 210 D HA -0.019 4.621 4.640 -0.000 0.000 0.247 210 D C 0.675 176.975 176.300 -0.001 0.000 1.162 210 D CA 0.447 54.471 54.000 0.040 0.000 0.879 210 D CB 0.792 41.657 40.800 0.108 0.000 1.163 210 D HN -0.057 nan 8.370 nan 0.000 0.472 211 K N 2.018 122.382 120.400 -0.060 0.000 2.380 211 K HA 0.128 4.447 4.320 -0.000 0.000 0.198 211 K C 1.628 178.120 176.600 -0.179 0.000 1.070 211 K CA -0.002 56.227 56.287 -0.096 0.000 1.040 211 K CB 0.930 33.370 32.500 -0.100 0.000 0.903 211 K HN 0.425 nan 8.250 nan 0.000 0.549 212 G N 1.478 110.101 108.800 -0.296 0.000 2.395 212 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.214 212 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.214 212 G C 0.795 175.534 174.900 -0.268 0.000 1.177 212 G CA 0.349 45.177 45.100 -0.453 0.000 0.794 212 G HN 0.084 nan 8.290 nan 0.000 0.532 213 I N 3.068 123.481 120.570 -0.263 0.000 2.668 213 I HA 0.232 4.402 4.170 -0.000 0.000 0.276 213 I C -2.266 173.911 176.117 0.101 0.000 1.139 213 I CA -2.045 59.222 61.300 -0.055 0.000 1.133 213 I CB 1.999 39.883 38.000 -0.193 0.000 1.327 213 I HN 0.010 nan 8.210 nan 0.000 0.520 214 P HA -0.145 nan 4.420 nan 0.000 0.268 214 P C 0.677 178.085 177.300 0.180 0.000 1.189 214 P CA 0.478 63.649 63.100 0.118 0.000 0.771 214 P CB 1.107 32.859 31.700 0.088 0.000 0.822 215 E N 1.901 122.177 120.200 0.127 0.000 2.118 215 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 215 E C 1.686 178.363 176.600 0.129 0.000 0.992 215 E CA 1.318 57.791 56.400 0.123 0.000 0.804 215 E CB -0.008 29.741 29.700 0.082 0.000 0.741 215 E HN 0.510 nan 8.360 nan 0.000 0.458 216 E N 0.142 120.422 120.200 0.134 0.000 2.118 216 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 216 E C 2.000 178.729 176.600 0.214 0.000 0.992 216 E CA 0.984 57.468 56.400 0.140 0.000 0.804 216 E CB -0.752 29.017 29.700 0.116 0.000 0.741 216 E HN 0.377 nan 8.360 nan 0.000 0.458 217 F N 2.035 122.058 119.950 0.122 0.000 2.259 217 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 217 F C 2.415 178.354 175.800 0.232 0.000 1.088 217 F CA 1.274 59.389 58.000 0.191 0.000 1.358 217 F CB 0.021 39.146 39.000 0.207 0.000 1.040 217 F HN -0.097 nan 8.300 nan 0.000 0.505 218 Q N -0.280 119.620 119.800 0.167 0.000 2.079 218 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 218 Q C 2.275 178.103 176.000 -0.287 0.000 0.974 218 Q CA 1.109 56.876 55.803 -0.061 0.000 0.840 218 Q CB -0.159 28.647 28.738 0.114 0.000 0.898 218 Q HN 0.249 nan 8.270 nan 0.000 0.430 219 R N -0.016 120.422 120.500 -0.103 0.000 2.073 219 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 219 R C 1.760 177.983 176.300 -0.128 0.000 1.134 219 R CA 1.179 57.213 56.100 -0.110 0.000 0.952 219 R CB -0.958 29.336 30.300 -0.010 0.000 0.850 219 R HN 0.443 nan 8.270 nan 0.000 0.433 220 W N 2.624 123.786 121.300 -0.231 0.000 2.321 220 W HA -0.240 4.420 4.660 -0.000 0.000 0.306 220 W C 2.015 178.357 176.519 -0.295 0.000 1.217 220 W CA 1.705 58.906 57.345 -0.240 0.000 1.257 220 W CB -0.180 29.110 29.460 -0.282 0.000 1.145 220 W HN 0.186 nan 8.180 nan 0.000 0.509 221 Q N -0.229 119.339 119.800 -0.386 0.000 2.119 221 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 221 Q C 2.228 177.947 176.000 -0.469 0.000 0.972 221 Q CA 1.899 57.403 55.803 -0.498 0.000 0.847 221 Q CB -0.384 28.161 28.738 -0.322 0.000 0.903 221 Q HN 0.436 nan 8.270 nan 0.000 0.433 222 I N 0.883 121.182 120.570 -0.452 0.000 2.252 222 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 222 I C 1.505 177.465 176.117 -0.261 0.000 1.102 222 I CA 0.963 62.063 61.300 -0.333 0.000 1.385 222 I CB -0.194 37.630 38.000 -0.293 0.000 1.064 222 I HN 0.125 nan 8.210 nan 0.000 0.414 223 D N 0.865 121.089 120.400 -0.293 0.000 2.097 223 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 223 D C 1.885 178.004 176.300 -0.301 0.000 0.984 223 D CA 1.411 55.261 54.000 -0.249 0.000 0.826 223 D CB -0.423 40.246 40.800 -0.218 0.000 0.973 223 D HN 0.301 nan 8.370 nan 0.000 0.460 224 N N -0.087 118.296 118.700 -0.527 0.000 2.251 224 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 224 N C 1.622 176.976 175.510 -0.260 0.000 1.019 224 N CA 0.438 53.194 53.050 -0.490 0.000 0.862 224 N CB 0.173 38.066 38.487 -0.991 0.000 0.992 224 N HN 0.090 nan 8.380 nan 0.000 0.429 225 I N -0.257 120.138 120.570 -0.291 0.000 2.584 225 I HA 0.191 4.361 4.170 -0.000 0.000 0.255 225 I C 0.952 177.021 176.117 -0.080 0.000 1.145 225 I CA 0.590 61.833 61.300 -0.094 0.000 1.462 225 I CB -1.635 36.320 38.000 -0.074 0.000 1.102 225 I HN 0.133 nan 8.210 nan 0.000 0.433 226 G N 1.756 110.480 108.800 -0.126 0.000 2.722 226 G HA2 0.045 4.005 3.960 -0.000 0.000 0.686 226 G HA3 0.045 4.005 3.960 -0.000 0.000 0.686 226 G C -0.534 174.336 174.900 -0.051 0.000 1.282 226 G CA -0.265 44.788 45.100 -0.079 0.000 0.817 226 G HN 0.614 nan 8.290 nan 0.000 0.605 227 V N -1.719 118.180 119.914 -0.025 0.000 3.159 227 V HA 0.888 5.008 4.120 -0.000 0.000 0.308 227 V C 0.916 177.033 176.094 0.039 0.000 1.190 227 V CA 0.402 62.711 62.300 0.016 0.000 1.037 227 V CB 1.341 33.195 31.823 0.051 0.000 1.060 227 V HN 1.244 nan 8.190 nan 0.000 0.437 228 T N 0.736 115.328 114.554 0.064 0.000 2.985 228 T HA 0.144 4.493 4.350 -0.000 0.000 0.266 228 T C 0.437 175.219 174.700 0.136 0.000 1.076 228 T CA 1.868 64.030 62.100 0.103 0.000 1.135 228 T CB -0.238 68.717 68.868 0.146 0.000 0.890 228 T HN 0.881 nan 8.240 nan 0.000 0.480 229 E N -0.787 119.492 120.200 0.131 0.000 2.380 229 E HA 0.547 4.897 4.350 -0.000 0.000 0.281 229 E C -2.117 174.561 176.600 0.129 0.000 0.999 229 E CA -0.680 55.804 56.400 0.141 0.000 0.800 229 E CB 1.652 31.488 29.700 0.227 0.000 1.228 229 E HN 0.107 nan 8.360 nan 0.000 0.436 230 A N 4.676 127.561 122.820 0.110 0.000 2.330 230 A HA 0.689 5.008 4.320 -0.000 0.000 0.313 230 A C -1.024 176.627 177.584 0.111 0.000 1.124 230 A CA -0.622 51.488 52.037 0.121 0.000 0.774 230 A CB 0.620 19.663 19.000 0.071 0.000 1.198 230 A HN 0.422 nan 8.150 nan 0.000 0.465 231 I N 1.121 121.769 120.570 0.131 0.000 2.957 231 I HA 0.591 4.761 4.170 -0.000 0.000 0.310 231 I C 0.022 176.202 176.117 0.106 0.000 1.063 231 I CA -0.619 60.741 61.300 0.101 0.000 1.033 231 I CB 1.973 40.027 38.000 0.091 0.000 1.230 231 I HN 0.951 nan 8.210 nan 0.000 0.447 232 E N 3.078 123.323 120.200 0.075 0.000 2.356 232 E HA 0.636 4.986 4.350 -0.000 0.000 0.275 232 E C -1.660 174.966 176.600 0.044 0.000 0.904 232 E CA -0.724 55.718 56.400 0.071 0.000 0.757 232 E CB 2.569 32.307 29.700 0.064 0.000 1.232 232 E HN 0.427 nan 8.360 nan 0.000 0.442 233 I N 2.638 123.229 120.570 0.036 0.000 2.428 233 I HA 0.227 4.397 4.170 -0.000 0.000 0.279 233 I C 0.020 176.143 176.117 0.010 0.000 1.040 233 I CA -1.049 60.259 61.300 0.013 0.000 1.171 233 I CB 1.145 39.142 38.000 -0.005 0.000 1.312 233 I HN 0.423 nan 8.210 nan 0.000 0.470 234 K N 4.791 125.197 120.400 0.010 0.000 2.382 234 K HA 0.141 4.461 4.320 -0.000 0.000 0.275 234 K C 1.011 177.609 176.600 -0.003 0.000 1.009 234 K CA 1.076 57.368 56.287 0.008 0.000 0.970 234 K CB 0.875 33.380 32.500 0.008 0.000 0.934 234 K HN 0.871 nan 8.250 nan 0.000 0.479 235 G N 1.745 110.544 108.800 -0.003 0.000 2.162 235 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.260 235 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.260 235 G C 0.055 174.942 174.900 -0.022 0.000 0.976 235 G CA 0.433 45.526 45.100 -0.011 0.000 0.655 235 G HN 0.906 nan 8.290 nan 0.000 0.533 236 A N 0.396 123.202 122.820 -0.022 0.000 2.301 236 A HA 0.677 4.997 4.320 -0.000 0.000 0.312 236 A C 0.477 178.038 177.584 -0.039 0.000 1.182 236 A CA 0.374 52.386 52.037 -0.043 0.000 0.826 236 A CB 0.723 19.693 19.000 -0.050 0.000 1.134 236 A HN 0.634 nan 8.150 nan 0.000 0.501 237 D N 0.541 120.901 120.400 -0.066 0.000 2.453 237 D HA 0.258 4.898 4.640 -0.000 0.000 0.282 237 D C 0.502 176.772 176.300 -0.050 0.000 1.222 237 D CA -0.195 53.773 54.000 -0.054 0.000 1.079 237 D CB -0.358 40.395 40.800 -0.078 0.000 1.128 237 D HN 0.615 nan 8.370 nan 0.000 0.568 243 C N -0.829 118.381 119.300 -0.151 0.000 2.533 243 C HA 0.251 4.711 4.460 -0.000 0.000 0.272 243 C C 0.935 175.871 174.990 -0.089 0.000 1.371 243 C CA 0.093 59.051 59.018 -0.099 0.000 1.758 243 C CB -0.145 27.538 27.740 -0.095 0.000 1.972 243 C HN 0.396 nan 8.230 nan 0.000 0.522 244 E N 1.037 121.172 120.200 -0.108 0.000 4.230 244 E HA 0.178 4.528 4.350 -0.000 0.000 0.216 244 E C -1.883 174.661 176.600 -0.094 0.000 1.132 244 E CA -1.096 55.253 56.400 -0.086 0.000 1.404 244 E CB 0.433 30.090 29.700 -0.072 0.000 1.183 244 E HN 0.427 nan 8.360 nan 0.000 0.431 245 P HA -0.198 nan 4.420 nan 0.000 0.215 245 P C 1.268 178.519 177.300 -0.083 0.000 1.153 245 P CA 1.289 64.324 63.100 -0.107 0.000 0.853 245 P CB 0.515 32.136 31.700 -0.133 0.000 0.788 246 Q N 0.149 119.907 119.800 -0.069 0.000 2.079 246 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 246 Q C 2.371 178.341 176.000 -0.051 0.000 0.974 246 Q CA 1.285 57.055 55.803 -0.056 0.000 0.840 246 Q CB -0.330 28.382 28.738 -0.044 0.000 0.898 246 Q HN 0.371 nan 8.270 nan 0.000 0.430 247 K N 0.518 120.889 120.400 -0.047 0.000 2.026 247 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 247 K C 2.111 178.686 176.600 -0.042 0.000 1.048 247 K CA 0.970 57.234 56.287 -0.038 0.000 0.929 247 K CB -0.252 32.228 32.500 -0.033 0.000 0.713 247 K HN 0.066 nan 8.250 nan 0.000 0.439 248 L N 1.481 122.671 121.223 -0.054 0.000 2.042 248 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 248 L C 2.427 179.251 176.870 -0.076 0.000 1.076 248 L CA 1.641 56.448 54.840 -0.056 0.000 0.749 248 L CB -0.816 41.208 42.059 -0.058 0.000 0.893 248 L HN 0.305 nan 8.230 nan 0.000 0.432 249 C N -0.510 118.735 119.300 -0.092 0.000 2.413 249 C HA -0.147 4.313 4.460 -0.000 0.000 0.276 249 C C 3.006 177.936 174.990 -0.100 0.000 1.236 249 C CA 1.007 59.947 59.018 -0.130 0.000 1.735 249 C CB -1.456 26.217 27.740 -0.111 0.000 2.031 249 C HN 0.708 nan 8.230 nan 0.000 0.474 250 A N 0.162 122.948 122.820 -0.057 0.000 1.883 250 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 250 A C 2.372 179.947 177.584 -0.015 0.000 1.186 250 A CA 2.542 54.561 52.037 -0.030 0.000 0.624 250 A CB -1.120 17.867 19.000 -0.021 0.000 0.822 250 A HN 0.674 nan 8.150 nan 0.000 0.444 251 S N -0.016 115.675 115.700 -0.015 0.000 2.353 251 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 251 S C 1.854 176.464 174.600 0.018 0.000 1.035 251 S CA 1.593 59.798 58.200 0.009 0.000 1.025 251 S CB -0.556 62.647 63.200 0.006 0.000 0.902 251 S HN 0.502 nan 8.310 nan 0.000 0.440 252 L N 1.060 122.267 121.223 -0.027 0.000 2.042 252 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 252 L C 2.269 179.180 176.870 0.069 0.000 1.076 252 L CA 1.098 55.930 54.840 -0.014 0.000 0.749 252 L CB -0.639 41.294 42.059 -0.210 0.000 0.893 252 L HN 0.298 nan 8.230 nan 0.000 0.432 253 L N -0.545 120.680 121.223 0.004 0.000 2.141 253 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 253 L C 2.555 179.493 176.870 0.114 0.000 1.094 253 L CA 1.171 56.056 54.840 0.074 0.000 0.763 253 L CB -0.462 41.624 42.059 0.045 0.000 0.908 253 L HN 0.342 nan 8.230 nan 0.000 0.437 254 E N 0.874 121.127 120.200 0.089 0.000 2.106 254 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 254 E C 2.317 179.017 176.600 0.166 0.000 0.984 254 E CA 0.944 57.412 56.400 0.113 0.000 0.806 254 E CB 0.047 29.795 29.700 0.080 0.000 0.750 254 E HN 0.449 nan 8.360 nan 0.000 0.458 255 I N 0.863 121.535 120.570 0.170 0.000 2.226 255 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 255 I C 2.547 178.795 176.117 0.218 0.000 1.100 255 I CA 1.005 62.450 61.300 0.243 0.000 1.374 255 I CB -0.333 37.748 38.000 0.135 0.000 1.057 255 I HN 0.185 nan 8.210 nan 0.000 0.413 256 A N 0.046 122.947 122.820 0.135 0.000 1.933 256 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 256 A C 2.179 179.753 177.584 -0.017 0.000 1.175 256 A CA 2.175 54.210 52.037 -0.003 0.000 0.628 256 A CB -0.939 18.058 19.000 -0.006 0.000 0.814 256 A HN 0.545 nan 8.150 nan 0.000 0.444 257 H N -0.374 118.686 119.070 -0.017 0.000 2.363 257 H HA -0.007 4.549 4.556 -0.000 0.000 0.301 257 H C 2.029 177.311 175.328 -0.077 0.000 1.074 257 H CA 2.050 58.076 56.048 -0.038 0.000 1.354 257 H CB -0.053 29.708 29.762 -0.002 0.000 1.397 257 H HN 0.476 nan 8.280 nan 0.000 0.516 258 K N -0.400 119.954 120.400 -0.078 0.000 1.991 258 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 258 K C 0.131 176.506 176.600 -0.375 0.000 1.045 258 K CA 0.940 57.073 56.287 -0.258 0.000 0.937 258 K CB -0.117 32.261 32.500 -0.204 0.000 0.720 258 K HN 0.291 nan 8.250 nan 0.000 0.438 259 Y N 2.390 122.596 120.300 -0.157 0.000 2.851 259 Y HA 0.115 4.665 4.550 -0.000 0.000 0.369 259 Y C 0.080 175.781 175.900 -0.332 0.000 1.226 259 Y CA -0.694 57.302 58.100 -0.173 0.000 1.949 259 Y CB -0.671 37.725 38.460 -0.106 0.000 2.059 259 Y HN 0.102 nan 8.280 nan 0.000 0.420 260 N N 0.000 118.534 118.700 -0.277 0.000 1.763 260 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 260 N CA 0.000 52.819 53.050 -0.384 0.000 0.885 260 N CB 0.000 38.306 38.487 -0.302 0.000 1.341 260 N HN 0.000 nan 8.380 nan 0.000 0.667