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 1hxh_1_B DATA FIRST_RESID 1 DATA SEQUENCE TNRLQGKVAL VTGGASGVGL EVVKLLLGEG AKVAFSDINE AAGQQLAAEL DATA SEQUENCE GERSMFVRHD VSSEADWTLV MAAVQRRLGT LNVLVNNAGI LLPGDMETGR DATA SEQUENCE LEDFSRLLKI NTESVFIGCQ QGIAAMKETG GSIINMASVS SWLPIEQYAG DATA SEQUENCE YSASKAAVSA LTRAAALSCR KQGYAIRVNS IHPDGIYTPM MQASLPKGVS DATA SEQUENCE KEMVLHDPKL NRAGRAYMPE RIAQLVLFLA SDESSVMSGS ELHADNSILG DATA SEQUENCE MGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.710 174.700 0.017 0.000 1.109 1 T CA 0.000 62.110 62.100 0.017 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 N N 1.633 120.343 118.700 0.016 0.000 2.416 2 N HA 0.170 4.905 4.740 -0.009 0.000 0.267 2 N C 0.999 176.518 175.510 0.016 0.000 1.294 2 N CA -0.482 52.577 53.050 0.016 0.000 0.891 2 N CB -0.102 38.394 38.487 0.014 0.000 1.238 2 N HN 0.376 nan 8.380 nan 0.000 0.508 3 R N 0.516 121.027 120.500 0.019 0.000 2.105 3 R HA 0.029 4.364 4.340 -0.009 0.000 0.239 3 R C 0.389 176.700 176.300 0.018 0.000 1.135 3 R CA 1.180 57.292 56.100 0.020 0.000 0.967 3 R CB -0.119 30.196 30.300 0.025 0.000 0.861 3 R HN 0.276 nan 8.270 nan 0.000 0.442 4 L N 1.169 122.404 121.223 0.019 0.000 2.928 4 L HA 0.171 4.506 4.340 -0.009 0.000 0.246 4 L C 1.781 178.660 176.870 0.015 0.000 1.239 4 L CA -0.162 54.688 54.840 0.017 0.000 1.035 4 L CB 0.326 42.397 42.059 0.020 0.000 1.360 4 L HN 0.381 nan 8.230 nan 0.000 0.529 5 Q N 1.052 120.860 119.800 0.014 0.000 2.234 5 Q HA -0.161 4.173 4.340 -0.009 0.000 0.206 5 Q C 1.765 177.772 176.000 0.012 0.000 0.980 5 Q CA 1.767 57.578 55.803 0.014 0.000 0.869 5 Q CB 0.070 28.815 28.738 0.012 0.000 0.912 5 Q HN 0.556 nan 8.270 nan 0.000 0.436 6 G N 0.073 108.879 108.800 0.009 0.000 3.233 6 G HA2 0.031 3.985 3.960 -0.009 0.000 0.227 6 G HA3 0.031 3.985 3.960 -0.009 0.000 0.227 6 G C -0.134 174.770 174.900 0.007 0.000 1.175 6 G CA -0.361 44.743 45.100 0.007 0.000 0.781 6 G HN -0.030 nan 8.290 nan 0.000 0.542 7 K N 0.586 120.992 120.400 0.010 0.000 2.174 7 K HA 0.501 4.816 4.320 -0.009 0.000 0.275 7 K C -0.716 175.894 176.600 0.016 0.000 1.015 7 K CA -0.503 55.791 56.287 0.011 0.000 0.933 7 K CB 2.299 34.807 32.500 0.013 0.000 1.025 7 K HN -0.115 nan 8.250 nan 0.000 0.463 8 V N 1.871 121.794 119.914 0.016 0.000 2.409 8 V HA 0.500 4.615 4.120 -0.009 0.000 0.290 8 V C -0.388 175.722 176.094 0.027 0.000 1.017 8 V CA -1.017 61.295 62.300 0.020 0.000 0.841 8 V CB 1.458 33.288 31.823 0.011 0.000 1.003 8 V HN 0.842 nan 8.190 nan 0.000 0.426 9 A N 4.830 127.674 122.820 0.041 0.000 2.356 9 A HA 0.972 5.287 4.320 -0.009 0.000 0.323 9 A C -1.265 176.359 177.584 0.066 0.000 1.119 9 A CA -0.637 51.432 52.037 0.054 0.000 0.790 9 A CB 1.706 20.741 19.000 0.059 0.000 1.273 9 A HN 0.855 nan 8.150 nan 0.000 0.452 10 L N 2.322 123.592 121.223 0.078 0.000 2.356 10 L HA 0.696 5.031 4.340 -0.009 0.000 0.277 10 L C -1.268 175.675 176.870 0.121 0.000 0.996 10 L CA -0.299 54.595 54.840 0.090 0.000 0.822 10 L CB 1.861 43.967 42.059 0.079 0.000 1.256 10 L HN 0.374 nan 8.230 nan 0.000 0.413 11 V N 3.958 123.960 119.914 0.145 0.000 2.350 11 V HA 0.486 4.601 4.120 -0.009 0.000 0.285 11 V C 0.390 176.582 176.094 0.163 0.000 1.014 11 V CA -0.305 62.086 62.300 0.150 0.000 0.831 11 V CB 1.464 33.370 31.823 0.139 0.000 1.000 11 V HN 0.899 nan 8.190 nan 0.000 0.433 12 T N 0.955 115.589 114.554 0.133 0.000 2.882 12 T HA 0.541 4.886 4.350 -0.009 0.000 0.287 12 T C 1.102 175.863 174.700 0.102 0.000 1.014 12 T CA 0.332 62.487 62.100 0.092 0.000 1.049 12 T CB 1.413 70.311 68.868 0.049 0.000 1.001 12 T HN 1.851 nan 8.240 nan 0.000 0.525 13 G N 0.611 109.466 108.800 0.091 0.000 2.305 13 G HA2 -0.147 3.808 3.960 -0.009 0.000 0.287 13 G HA3 -0.147 3.808 3.960 -0.009 0.000 0.287 13 G C 0.823 175.791 174.900 0.114 0.000 1.036 13 G CA 0.178 45.336 45.100 0.098 0.000 0.887 13 G HN 1.465 nan 8.290 nan 0.000 0.505 14 G N -1.109 107.806 108.800 0.192 0.000 2.985 14 G HA2 0.440 4.394 3.960 -0.009 0.000 0.209 14 G HA3 0.440 4.394 3.960 -0.009 0.000 0.209 14 G C 1.283 176.176 174.900 -0.012 0.000 1.165 14 G CA 1.169 46.342 45.100 0.121 0.000 0.776 14 G HN 1.441 nan 8.290 nan 0.000 0.541 15 A N 0.054 122.927 122.820 0.088 0.000 2.348 15 A HA 0.598 4.913 4.320 -0.009 0.000 0.224 15 A C 1.076 178.650 177.584 -0.017 0.000 1.227 15 A CA 0.743 52.792 52.037 0.020 0.000 0.885 15 A CB 0.112 19.190 19.000 0.129 0.000 0.933 15 A HN 0.677 nan 8.150 nan 0.000 0.506 16 S N -3.281 112.413 115.700 -0.010 0.000 2.625 16 S HA 0.681 5.145 4.470 -0.009 0.000 0.271 16 S C 0.621 175.210 174.600 -0.018 0.000 1.161 16 S CA 0.180 58.367 58.200 -0.021 0.000 0.820 16 S CB 0.815 64.006 63.200 -0.015 0.000 1.137 16 S HN 1.943 nan 8.310 nan 0.000 0.470 17 G N 0.905 109.690 108.800 -0.025 0.000 2.614 17 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.303 17 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.303 17 G C 0.882 175.783 174.900 0.002 0.000 1.270 17 G CA 0.630 45.722 45.100 -0.013 0.000 0.988 17 G HN 1.603 nan 8.290 nan 0.000 0.551 18 V N 1.751 121.676 119.914 0.018 0.000 2.332 18 V HA -0.074 4.041 4.120 -0.009 0.000 0.248 18 V C 3.240 179.345 176.094 0.018 0.000 1.055 18 V CA 3.416 65.733 62.300 0.028 0.000 1.038 18 V CB -1.390 30.457 31.823 0.041 0.000 0.651 18 V HN 1.333 nan 8.190 nan 0.000 0.450 19 G N -0.113 108.697 108.800 0.017 0.000 2.440 19 G HA2 -0.276 3.679 3.960 -0.009 0.000 0.218 19 G HA3 -0.276 3.679 3.960 -0.009 0.000 0.218 19 G C 1.589 176.469 174.900 -0.034 0.000 1.154 19 G CA 1.194 46.302 45.100 0.013 0.000 0.767 19 G HN 0.464 nan 8.290 nan 0.000 0.552 20 L N 0.551 121.741 121.223 -0.055 0.000 2.012 20 L HA -0.034 4.300 4.340 -0.009 0.000 0.210 20 L C 2.512 179.332 176.870 -0.083 0.000 1.073 20 L CA 2.117 56.893 54.840 -0.107 0.000 0.748 20 L CB -0.397 41.610 42.059 -0.085 0.000 0.891 20 L HN 0.120 nan 8.230 nan 0.000 0.431 21 E N -0.527 119.651 120.200 -0.036 0.000 2.150 21 E HA -0.113 4.232 4.350 -0.009 0.000 0.193 21 E C 2.360 178.955 176.600 -0.009 0.000 0.985 21 E CA 1.302 57.693 56.400 -0.015 0.000 0.814 21 E CB -0.466 29.240 29.700 0.011 0.000 0.752 21 E HN 0.457 nan 8.360 nan 0.000 0.466 22 V N 1.041 120.953 119.914 -0.004 0.000 2.295 22 V HA -0.218 3.897 4.120 -0.009 0.000 0.246 22 V C 2.561 178.650 176.094 -0.008 0.000 1.049 22 V CA 1.298 63.603 62.300 0.009 0.000 1.024 22 V CB -0.544 31.294 31.823 0.025 0.000 0.648 22 V HN 0.063 nan 8.190 nan 0.000 0.447 23 V N -0.197 119.687 119.914 -0.050 0.000 2.287 23 V HA -0.305 3.809 4.120 -0.009 0.000 0.248 23 V C 2.442 178.501 176.094 -0.058 0.000 1.053 23 V CA 2.181 64.433 62.300 -0.080 0.000 1.027 23 V CB -0.712 30.962 31.823 -0.250 0.000 0.646 23 V HN 0.544 nan 8.190 nan 0.000 0.447 24 K N -0.424 119.936 120.400 -0.066 0.000 2.097 24 K HA -0.075 4.239 4.320 -0.009 0.000 0.205 24 K C 2.123 178.717 176.600 -0.010 0.000 1.050 24 K CA 1.217 57.481 56.287 -0.040 0.000 0.938 24 K CB -0.250 32.226 32.500 -0.040 0.000 0.718 24 K HN 0.358 nan 8.250 nan 0.000 0.442 25 L N 0.826 122.050 121.223 0.001 0.000 2.056 25 L HA -0.169 4.166 4.340 -0.009 0.000 0.207 25 L C 2.343 179.226 176.870 0.021 0.000 1.078 25 L CA 1.014 55.864 54.840 0.016 0.000 0.749 25 L CB -0.356 41.719 42.059 0.027 0.000 0.901 25 L HN 0.187 nan 8.230 nan 0.000 0.433 26 L N -0.553 120.682 121.223 0.021 0.000 2.017 26 L HA -0.241 4.093 4.340 -0.009 0.000 0.208 26 L C 2.522 179.407 176.870 0.025 0.000 1.073 26 L CA 1.199 56.055 54.840 0.027 0.000 0.745 26 L CB -0.411 41.667 42.059 0.032 0.000 0.894 26 L HN 0.259 nan 8.230 nan 0.000 0.432 27 L N -0.488 120.747 121.223 0.021 0.000 2.083 27 L HA -0.152 4.182 4.340 -0.009 0.000 0.209 27 L C 2.569 179.451 176.870 0.020 0.000 1.083 27 L CA 1.329 56.183 54.840 0.023 0.000 0.752 27 L CB -1.011 41.059 42.059 0.019 0.000 0.899 27 L HN 0.330 nan 8.230 nan 0.000 0.433 28 G N -0.999 107.810 108.800 0.016 0.000 2.471 28 G HA2 -0.160 3.795 3.960 -0.009 0.000 0.219 28 G HA3 -0.160 3.795 3.960 -0.009 0.000 0.219 28 G C 1.325 176.236 174.900 0.020 0.000 1.125 28 G CA 0.250 45.360 45.100 0.017 0.000 0.775 28 G HN 0.274 nan 8.290 nan 0.000 0.548 29 E N 0.013 120.227 120.200 0.023 0.000 2.463 29 E HA 0.199 4.543 4.350 -0.009 0.000 0.193 29 E C 1.637 178.251 176.600 0.022 0.000 1.041 29 E CA 0.444 56.859 56.400 0.024 0.000 0.879 29 E CB 0.321 30.038 29.700 0.028 0.000 0.997 29 E HN 0.401 nan 8.360 nan 0.000 0.478 30 G N 1.230 110.043 108.800 0.022 0.000 2.157 30 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.239 30 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.239 30 G C 0.580 175.493 174.900 0.022 0.000 0.982 30 G CA 0.141 45.253 45.100 0.021 0.000 0.650 30 G HN 0.499 nan 8.290 nan 0.000 0.527 31 A N -0.252 122.583 122.820 0.025 0.000 2.327 31 A HA 0.670 4.985 4.320 -0.009 0.000 0.255 31 A C 0.584 178.188 177.584 0.033 0.000 1.099 31 A CA 0.391 52.444 52.037 0.028 0.000 0.801 31 A CB 0.399 19.417 19.000 0.030 0.000 1.062 31 A HN 0.410 nan 8.150 nan 0.000 0.496 32 K N -0.060 120.360 120.400 0.034 0.000 2.183 32 K HA 0.555 4.869 4.320 -0.009 0.000 0.274 32 K C -1.504 175.130 176.600 0.056 0.000 1.009 32 K CA -0.313 55.999 56.287 0.042 0.000 0.888 32 K CB 1.673 34.192 32.500 0.031 0.000 1.078 32 K HN 0.336 nan 8.250 nan 0.000 0.459 33 V N 2.273 122.237 119.914 0.083 0.000 2.524 33 V HA 0.388 4.503 4.120 -0.009 0.000 0.297 33 V C -0.507 175.695 176.094 0.179 0.000 1.035 33 V CA -1.046 61.326 62.300 0.120 0.000 0.867 33 V CB 1.517 33.414 31.823 0.123 0.000 1.004 33 V HN 0.916 nan 8.190 nan 0.000 0.426 34 A N 5.358 128.256 122.820 0.130 0.000 2.304 34 A HA 1.012 5.327 4.320 -0.009 0.000 0.301 34 A C -0.726 176.977 177.584 0.198 0.000 1.132 34 A CA -0.297 51.788 52.037 0.079 0.000 0.819 34 A CB 0.741 19.718 19.000 -0.037 0.000 1.094 34 A HN 1.259 nan 8.150 nan 0.000 0.492 35 F N -0.014 119.935 119.950 -0.002 0.000 2.631 35 F HA 0.783 5.304 4.527 -0.010 0.000 0.308 35 F C -0.140 175.631 175.800 -0.047 0.000 1.097 35 F CA -0.460 57.553 58.000 0.021 0.000 0.952 35 F CB 1.315 40.368 39.000 0.088 0.000 1.307 35 F HN 0.659 nan 8.300 nan 0.000 0.450 36 S N 0.404 116.127 115.700 0.038 0.000 2.671 36 S HA 0.828 5.293 4.470 -0.009 0.000 0.299 36 S C -1.881 172.860 174.600 0.235 0.000 1.116 36 S CA -0.544 57.601 58.200 -0.091 0.000 0.912 36 S CB 2.302 65.419 63.200 -0.139 0.000 1.130 36 S HN 0.948 nan 8.310 nan 0.000 0.501 37 D N -1.097 119.469 120.400 0.277 0.000 2.717 37 D HA 0.405 5.039 4.640 -0.009 0.000 0.223 37 D C 0.492 176.886 176.300 0.157 0.000 1.240 37 D CA -0.647 53.499 54.000 0.243 0.000 0.801 37 D CB 1.260 42.246 40.800 0.310 0.000 1.556 37 D HN 0.478 nan 8.370 nan 0.000 0.462 38 I N 1.059 121.679 120.570 0.084 0.000 2.394 38 I HA -0.078 4.087 4.170 -0.009 0.000 0.251 38 I C 0.953 177.110 176.117 0.067 0.000 1.136 38 I CA 0.692 62.023 61.300 0.052 0.000 1.425 38 I CB -0.203 37.816 38.000 0.030 0.000 1.079 38 I HN 0.384 nan 8.210 nan 0.000 0.425 39 N N 1.629 120.372 118.700 0.072 0.000 2.605 39 N HA -0.054 4.680 4.740 -0.009 0.000 0.258 39 N C 1.261 176.806 175.510 0.060 0.000 1.156 39 N CA -0.082 52.998 53.050 0.049 0.000 1.008 39 N CB 0.383 38.886 38.487 0.026 0.000 1.354 39 N HN 0.197 nan 8.380 nan 0.000 0.509 40 E N 3.186 123.432 120.200 0.078 0.000 2.072 40 E HA -0.197 4.147 4.350 -0.009 0.000 0.191 40 E C 1.718 178.245 176.600 -0.121 0.000 0.985 40 E CA 1.084 57.545 56.400 0.102 0.000 0.801 40 E CB 0.017 29.819 29.700 0.170 0.000 0.750 40 E HN 0.718 nan 8.360 nan 0.000 0.452 41 A N 1.317 124.086 122.820 -0.085 0.000 1.940 41 A HA -0.147 4.167 4.320 -0.009 0.000 0.219 41 A C 2.413 179.899 177.584 -0.163 0.000 1.176 41 A CA 1.913 53.877 52.037 -0.122 0.000 0.631 41 A CB -0.817 18.146 19.000 -0.061 0.000 0.814 41 A HN 0.442 nan 8.150 nan 0.000 0.446 42 A N -0.613 122.136 122.820 -0.118 0.000 1.930 42 A HA 0.162 4.476 4.320 -0.009 0.000 0.217 42 A C 2.386 179.882 177.584 -0.146 0.000 1.175 42 A CA 1.810 53.790 52.037 -0.095 0.000 0.627 42 A CB -1.280 17.697 19.000 -0.039 0.000 0.815 42 A HN 0.715 nan 8.150 nan 0.000 0.443 43 G N -0.666 107.967 108.800 -0.279 0.000 2.418 43 G HA2 -0.206 3.748 3.960 -0.009 0.000 0.217 43 G HA3 -0.206 3.748 3.960 -0.009 0.000 0.217 43 G C 1.590 176.009 174.900 -0.801 0.000 1.158 43 G CA 0.978 45.800 45.100 -0.463 0.000 0.771 43 G HN 0.649 nan 8.290 nan 0.000 0.545 44 Q N -0.409 118.790 119.800 -1.002 0.000 2.079 44 Q HA -0.089 4.245 4.340 -0.009 0.000 0.200 44 Q C 2.547 178.418 176.000 -0.216 0.000 0.974 44 Q CA 1.238 56.697 55.803 -0.574 0.000 0.840 44 Q CB -0.227 28.297 28.738 -0.355 0.000 0.898 44 Q HN 0.583 nan 8.270 nan 0.000 0.430 45 Q N 0.553 120.249 119.800 -0.174 0.000 2.096 45 Q HA -0.212 4.123 4.340 -0.009 0.000 0.204 45 Q C 2.094 178.080 176.000 -0.024 0.000 0.982 45 Q CA 1.167 56.924 55.803 -0.077 0.000 0.850 45 Q CB -0.054 28.641 28.738 -0.072 0.000 0.901 45 Q HN 0.319 nan 8.270 nan 0.000 0.422 46 L N 0.324 121.551 121.223 0.007 0.000 2.046 46 L HA -0.086 4.249 4.340 -0.009 0.000 0.208 46 L C 2.149 179.114 176.870 0.157 0.000 1.077 46 L CA 2.129 57.006 54.840 0.061 0.000 0.747 46 L CB -0.727 41.361 42.059 0.048 0.000 0.896 46 L HN 0.212 nan 8.230 nan 0.000 0.432 47 A N -0.508 122.476 122.820 0.274 0.000 1.972 47 A HA -0.081 4.233 4.320 -0.009 0.000 0.219 47 A C 2.428 180.092 177.584 0.132 0.000 1.169 47 A CA 1.591 53.800 52.037 0.285 0.000 0.635 47 A CB -1.076 18.049 19.000 0.210 0.000 0.810 47 A HN 0.567 nan 8.150 nan 0.000 0.446 48 A N 0.118 122.980 122.820 0.070 0.000 1.969 48 A HA -0.130 4.184 4.320 -0.009 0.000 0.218 48 A C 1.839 179.446 177.584 0.038 0.000 1.169 48 A CA 1.565 53.625 52.037 0.039 0.000 0.635 48 A CB -0.394 18.614 19.000 0.013 0.000 0.810 48 A HN 0.691 nan 8.150 nan 0.000 0.445 49 E N -0.211 120.013 120.200 0.040 0.000 2.250 49 E HA 0.101 4.446 4.350 -0.009 0.000 0.192 49 E C 1.482 178.102 176.600 0.034 0.000 0.986 49 E CA 0.410 56.826 56.400 0.027 0.000 0.849 49 E CB -0.164 29.543 29.700 0.011 0.000 0.797 49 E HN 0.566 nan 8.360 nan 0.000 0.482 50 L N 0.574 121.830 121.223 0.056 0.000 2.554 50 L HA 0.162 4.497 4.340 -0.009 0.000 0.226 50 L C 1.008 177.915 176.870 0.061 0.000 1.137 50 L CA 0.303 55.175 54.840 0.054 0.000 0.863 50 L CB -0.454 41.648 42.059 0.071 0.000 0.985 50 L HN 0.214 nan 8.230 nan 0.000 0.451 51 G N 0.384 109.223 108.800 0.064 0.000 2.710 51 G HA2 -0.219 3.735 3.960 -0.009 0.000 0.668 51 G HA3 -0.219 3.735 3.960 -0.009 0.000 0.668 51 G C 0.140 175.075 174.900 0.059 0.000 1.320 51 G CA -0.229 44.902 45.100 0.052 0.000 0.860 51 G HN 0.240 nan 8.290 nan 0.000 0.538 52 E N -0.077 120.150 120.200 0.044 0.000 2.265 52 E HA -0.080 4.264 4.350 -0.009 0.000 0.196 52 E C 2.366 178.991 176.600 0.042 0.000 0.996 52 E CA 1.124 57.547 56.400 0.038 0.000 0.832 52 E CB -0.003 29.713 29.700 0.026 0.000 0.756 52 E HN 0.457 nan 8.360 nan 0.000 0.491 53 R N 0.743 121.272 120.500 0.048 0.000 2.334 53 R HA 0.092 4.426 4.340 -0.009 0.000 0.220 53 R C 0.482 176.827 176.300 0.075 0.000 0.917 53 R CA 0.070 56.200 56.100 0.050 0.000 1.073 53 R CB 0.400 30.725 30.300 0.042 0.000 1.056 53 R HN 0.025 nan 8.270 nan 0.000 0.506 54 S N 0.467 116.227 115.700 0.101 0.000 2.648 54 S HA 0.692 5.157 4.470 -0.009 0.000 0.305 54 S C -0.298 174.382 174.600 0.134 0.000 1.094 54 S CA -0.897 57.406 58.200 0.172 0.000 0.983 54 S CB 2.158 65.513 63.200 0.258 0.000 1.101 54 S HN 0.194 nan 8.310 nan 0.000 0.514 55 M N 2.099 121.772 119.600 0.120 0.000 2.365 55 M HA 0.593 5.067 4.480 -0.009 0.000 0.288 55 M C -2.358 173.765 176.300 -0.294 0.000 1.152 55 M CA -0.741 54.542 55.300 -0.029 0.000 0.948 55 M CB 1.718 34.287 32.600 -0.052 0.000 1.729 55 M HN 0.753 nan 8.290 nan 0.000 0.487 56 F N 5.195 124.833 119.950 -0.520 0.000 2.399 56 F HA 0.762 5.284 4.527 -0.009 0.000 0.334 56 F C -1.087 174.464 175.800 -0.416 0.000 1.097 56 F CA -0.370 57.151 58.000 -0.797 0.000 1.076 56 F CB 1.505 40.121 39.000 -0.641 0.000 1.162 56 F HN 0.501 nan 8.300 nan 0.000 0.495 57 V N 4.054 123.109 119.914 -1.430 0.000 2.638 57 V HA 0.576 4.690 4.120 -0.009 0.000 0.306 57 V C -0.382 174.937 176.094 -1.291 0.000 1.052 57 V CA -1.225 60.454 62.300 -1.036 0.000 0.885 57 V CB 1.424 32.881 31.823 -0.610 0.000 0.999 57 V HN 0.953 nan 8.190 nan 0.000 0.424 58 R N 2.649 122.714 120.500 -0.725 0.000 2.570 58 R HA 0.336 4.670 4.340 -0.009 0.000 0.277 58 R C -0.474 175.689 176.300 -0.229 0.000 1.039 58 R CA 0.218 56.119 56.100 -0.332 0.000 1.065 58 R CB 0.148 30.387 30.300 -0.102 0.000 0.964 58 R HN 1.077 nan 8.270 nan 0.000 0.428 59 H N 2.163 121.072 119.070 -0.269 0.000 3.179 59 H HA 0.047 4.597 4.556 -0.010 0.000 0.331 59 H C -1.611 173.596 175.328 -0.202 0.000 1.013 59 H CA -0.897 54.972 56.048 -0.300 0.000 1.430 59 H CB 1.157 30.652 29.762 -0.445 0.000 1.895 59 H HN 0.592 nan 8.280 nan 0.000 0.468 60 D N 5.067 125.480 120.400 0.023 0.000 2.393 60 D HA 0.008 4.643 4.640 -0.009 0.000 0.232 60 D C 1.461 177.687 176.300 -0.123 0.000 1.192 60 D CA -0.290 53.686 54.000 -0.041 0.000 0.882 60 D CB 1.208 42.026 40.800 0.029 0.000 1.038 60 D HN 0.419 nan 8.370 nan 0.000 0.499 61 V N 2.108 121.825 119.914 -0.328 0.000 3.241 61 V HA -0.082 4.033 4.120 -0.009 0.000 0.269 61 V C 1.455 177.698 176.094 0.247 0.000 1.151 61 V CA 1.542 63.655 62.300 -0.313 0.000 1.158 61 V CB -0.885 30.777 31.823 -0.268 0.000 0.764 61 V HN 0.507 nan 8.190 nan 0.000 0.508 62 S N -0.706 115.084 115.700 0.150 0.000 2.556 62 S HA 0.230 4.694 4.470 -0.009 0.000 0.216 62 S C 0.925 175.644 174.600 0.198 0.000 0.970 62 S CA 0.354 58.659 58.200 0.175 0.000 0.912 62 S CB -0.096 63.158 63.200 0.089 0.000 0.790 62 S HN 0.631 nan 8.310 nan 0.000 0.504 63 S N 0.902 116.754 115.700 0.254 0.000 2.429 63 S HA 0.349 4.813 4.470 -0.009 0.000 0.302 63 S C 0.789 175.586 174.600 0.329 0.000 1.115 63 S CA -0.600 57.737 58.200 0.228 0.000 1.095 63 S CB 1.055 64.349 63.200 0.157 0.000 0.987 63 S HN 0.427 nan 8.310 nan 0.000 0.474 64 E N 3.543 123.880 120.200 0.228 0.000 2.077 64 E HA -0.134 4.211 4.350 -0.009 0.000 0.193 64 E C 2.181 178.899 176.600 0.195 0.000 0.989 64 E CA 1.286 57.811 56.400 0.208 0.000 0.800 64 E CB -0.157 29.614 29.700 0.118 0.000 0.746 64 E HN 0.841 nan 8.360 nan 0.000 0.452 65 A N 1.463 124.365 122.820 0.137 0.000 1.902 65 A HA -0.225 4.090 4.320 -0.009 0.000 0.217 65 A C 1.839 179.477 177.584 0.091 0.000 1.181 65 A CA 1.763 53.856 52.037 0.093 0.000 0.623 65 A CB -0.336 18.701 19.000 0.061 0.000 0.818 65 A HN 0.098 nan 8.150 nan 0.000 0.443 66 D N -1.688 118.779 120.400 0.111 0.000 2.149 66 D HA -0.115 4.519 4.640 -0.009 0.000 0.201 66 D C 1.640 177.930 176.300 -0.017 0.000 0.972 66 D CA 0.750 54.773 54.000 0.038 0.000 0.835 66 D CB -0.289 40.545 40.800 0.057 0.000 0.966 66 D HN 0.642 nan 8.370 nan 0.000 0.476 67 W N 0.894 122.200 121.300 0.011 0.000 2.338 67 W HA -0.175 4.480 4.660 -0.009 0.000 0.304 67 W C 2.562 179.019 176.519 -0.103 0.000 1.212 67 W CA 1.584 58.894 57.345 -0.058 0.000 1.264 67 W CB -0.624 28.881 29.460 0.075 0.000 1.142 67 W HN -0.070 nan 8.180 nan 0.000 0.512 68 T N 0.811 115.474 114.554 0.180 0.000 2.720 68 T HA -0.202 4.143 4.350 -0.009 0.000 0.268 68 T C 1.803 176.509 174.700 0.009 0.000 1.037 68 T CA 1.491 63.639 62.100 0.081 0.000 1.144 68 T CB -0.501 68.402 68.868 0.059 0.000 0.864 68 T HN 0.081 nan 8.240 nan 0.000 0.444 69 L N 0.434 121.639 121.223 -0.029 0.000 2.109 69 L HA -0.027 4.308 4.340 -0.009 0.000 0.207 69 L C 2.647 179.435 176.870 -0.135 0.000 1.086 69 L CA 0.679 55.474 54.840 -0.075 0.000 0.760 69 L CB -0.629 41.381 42.059 -0.082 0.000 0.910 69 L HN 0.137 nan 8.230 nan 0.000 0.437 70 V N -0.346 119.429 119.914 -0.231 0.000 2.295 70 V HA -0.285 3.830 4.120 -0.009 0.000 0.246 70 V C 2.629 178.604 176.094 -0.197 0.000 1.049 70 V CA 1.526 63.623 62.300 -0.338 0.000 1.024 70 V CB -0.370 31.007 31.823 -0.743 0.000 0.648 70 V HN 0.361 nan 8.190 nan 0.000 0.447 71 M N -0.253 119.294 119.600 -0.089 0.000 2.159 71 M HA -0.123 4.352 4.480 -0.009 0.000 0.263 71 M C 2.365 178.643 176.300 -0.036 0.000 1.063 71 M CA 2.168 57.459 55.300 -0.015 0.000 1.110 71 M CB -1.420 31.218 32.600 0.063 0.000 1.374 71 M HN 0.422 nan 8.290 nan 0.000 0.411 72 A N 0.110 122.904 122.820 -0.044 0.000 1.898 72 A HA 0.079 4.394 4.320 -0.009 0.000 0.216 72 A C 2.440 179.990 177.584 -0.056 0.000 1.181 72 A CA 1.881 53.892 52.037 -0.043 0.000 0.620 72 A CB -0.852 18.126 19.000 -0.037 0.000 0.819 72 A HN 0.455 nan 8.150 nan 0.000 0.442 73 A N -0.528 122.244 122.820 -0.081 0.000 1.902 73 A HA 0.012 4.327 4.320 -0.009 0.000 0.217 73 A C 2.226 179.760 177.584 -0.084 0.000 1.181 73 A CA 1.755 53.740 52.037 -0.087 0.000 0.623 73 A CB -0.929 17.999 19.000 -0.119 0.000 0.818 73 A HN 0.363 nan 8.150 nan 0.000 0.443 74 V N 0.002 119.859 119.914 -0.096 0.000 2.295 74 V HA -0.315 3.799 4.120 -0.009 0.000 0.246 74 V C 2.627 178.694 176.094 -0.046 0.000 1.049 74 V CA 2.311 64.564 62.300 -0.078 0.000 1.024 74 V CB -0.865 30.909 31.823 -0.080 0.000 0.648 74 V HN 0.649 nan 8.190 nan 0.000 0.447 75 Q N -0.606 119.170 119.800 -0.039 0.000 2.172 75 Q HA -0.168 4.167 4.340 -0.009 0.000 0.200 75 Q C 2.461 178.445 176.000 -0.027 0.000 0.964 75 Q CA 1.130 56.917 55.803 -0.027 0.000 0.855 75 Q CB -0.231 28.493 28.738 -0.023 0.000 0.918 75 Q HN 0.547 nan 8.270 nan 0.000 0.444 76 R N 1.122 121.603 120.500 -0.032 0.000 2.081 76 R HA -0.162 4.172 4.340 -0.009 0.000 0.235 76 R C 2.114 178.399 176.300 -0.025 0.000 1.131 76 R CA 1.551 57.634 56.100 -0.028 0.000 0.960 76 R CB -0.007 30.274 30.300 -0.033 0.000 0.856 76 R HN 0.062 nan 8.270 nan 0.000 0.436 77 R N -0.182 120.301 120.500 -0.029 0.000 2.100 77 R HA 0.078 4.413 4.340 -0.009 0.000 0.220 77 R C 1.747 178.039 176.300 -0.014 0.000 1.091 77 R CA 0.916 57.002 56.100 -0.023 0.000 0.986 77 R CB 0.194 30.477 30.300 -0.030 0.000 0.888 77 R HN 0.278 nan 8.270 nan 0.000 0.444 78 L N -0.784 120.430 121.223 -0.014 0.000 2.781 78 L HA 0.427 4.762 4.340 -0.009 0.000 0.245 78 L C 0.525 177.393 176.870 -0.004 0.000 1.118 78 L CA 0.044 54.881 54.840 -0.004 0.000 0.918 78 L CB 1.136 43.195 42.059 0.001 0.000 1.246 78 L HN 0.426 nan 8.230 nan 0.000 0.526 79 G N 0.160 108.955 108.800 -0.009 0.000 2.603 79 G HA2 -0.183 3.772 3.960 -0.009 0.000 0.686 79 G HA3 -0.183 3.772 3.960 -0.009 0.000 0.686 79 G C -0.361 174.533 174.900 -0.010 0.000 1.286 79 G CA -0.805 44.290 45.100 -0.008 0.000 0.871 79 G HN -0.136 nan 8.290 nan 0.000 0.568 80 T N 1.121 115.668 114.554 -0.012 0.000 2.871 80 T HA 0.323 4.668 4.350 -0.009 0.000 0.296 80 T C 1.225 175.919 174.700 -0.010 0.000 0.998 80 T CA 0.277 62.368 62.100 -0.015 0.000 1.162 80 T CB 0.211 69.068 68.868 -0.018 0.000 0.947 80 T HN 0.566 nan 8.240 nan 0.000 0.536 81 L N 4.220 125.437 121.223 -0.009 0.000 2.453 81 L HA 0.171 4.506 4.340 -0.009 0.000 0.272 81 L C 1.158 178.025 176.870 -0.004 0.000 1.182 81 L CA -0.161 54.679 54.840 0.001 0.000 0.858 81 L CB 0.399 42.463 42.059 0.009 0.000 1.120 81 L HN 0.820 nan 8.230 nan 0.000 0.474 82 N N 0.826 119.527 118.700 0.002 0.000 2.116 82 N HA 0.146 4.880 4.740 -0.009 0.000 0.230 82 N C -0.998 174.514 175.510 0.004 0.000 1.326 82 N CA -0.192 52.857 53.050 -0.003 0.000 0.867 82 N CB 0.754 39.237 38.487 -0.007 0.000 1.174 82 N HN 0.167 nan 8.380 nan 0.000 0.506 83 V N 1.225 121.149 119.914 0.017 0.000 2.623 83 V HA 0.541 4.655 4.120 -0.009 0.000 0.304 83 V C -1.535 174.586 176.094 0.046 0.000 1.054 83 V CA -0.815 61.500 62.300 0.025 0.000 0.882 83 V CB 2.135 33.974 31.823 0.025 0.000 1.002 83 V HN 0.182 nan 8.190 nan 0.000 0.424 84 L N 6.251 127.506 121.223 0.054 0.000 2.376 84 L HA 0.776 5.111 4.340 -0.009 0.000 0.275 84 L C -0.878 176.046 176.870 0.090 0.000 0.987 84 L CA -0.181 54.712 54.840 0.090 0.000 0.828 84 L CB 2.048 44.166 42.059 0.098 0.000 1.249 84 L HN 0.434 nan 8.230 nan 0.000 0.409 85 V N 5.065 125.045 119.914 0.111 0.000 2.293 85 V HA 0.432 4.547 4.120 -0.009 0.000 0.275 85 V C -0.144 176.030 176.094 0.133 0.000 1.021 85 V CA -0.688 61.673 62.300 0.101 0.000 0.815 85 V CB 0.970 32.844 31.823 0.085 0.000 1.025 85 V HN 0.698 nan 8.190 nan 0.000 0.448 86 N N 3.943 122.720 118.700 0.129 0.000 2.605 86 N HA 0.089 4.824 4.740 -0.009 0.000 0.258 86 N C 0.758 176.331 175.510 0.105 0.000 1.156 86 N CA 0.150 53.293 53.050 0.155 0.000 1.008 86 N CB 0.631 39.197 38.487 0.131 0.000 1.354 86 N HN 0.739 nan 8.380 nan 0.000 0.509 87 N N 0.768 119.531 118.700 0.105 0.000 2.273 87 N HA 0.077 4.811 4.740 -0.009 0.000 0.192 87 N C 0.074 175.629 175.510 0.075 0.000 1.132 87 N CA -0.274 52.823 53.050 0.078 0.000 0.887 87 N CB 0.412 38.943 38.487 0.072 0.000 1.048 87 N HN 0.367 nan 8.380 nan 0.000 0.490 88 A N -0.071 122.796 122.820 0.079 0.000 2.540 88 A HA 0.544 4.858 4.320 -0.009 0.000 0.239 88 A C 0.629 178.254 177.584 0.068 0.000 1.061 88 A CA 0.701 52.773 52.037 0.058 0.000 0.758 88 A CB -0.372 18.640 19.000 0.021 0.000 0.991 88 A HN 0.408 nan 8.150 nan 0.000 0.502 89 G N 0.350 109.192 108.800 0.070 0.000 2.489 89 G HA2 0.561 4.516 3.960 -0.009 0.000 0.291 89 G HA3 0.561 4.516 3.960 -0.009 0.000 0.291 89 G C -0.962 173.999 174.900 0.102 0.000 1.487 89 G CA -0.126 45.032 45.100 0.096 0.000 0.795 89 G HN 1.591 nan 8.290 nan 0.000 0.513 90 I N -1.817 118.836 120.570 0.138 0.000 2.828 90 I HA 0.881 5.045 4.170 -0.009 0.000 0.302 90 I C -1.503 174.701 176.117 0.145 0.000 1.101 90 I CA -1.435 59.929 61.300 0.107 0.000 1.031 90 I CB 2.397 40.447 38.000 0.084 0.000 1.231 90 I HN 0.507 nan 8.210 nan 0.000 0.427 91 L N 5.945 127.162 121.223 -0.011 0.000 2.305 91 L HA 0.679 5.014 4.340 -0.009 0.000 0.284 91 L C -1.367 175.488 176.870 -0.024 0.000 1.013 91 L CA -0.224 54.495 54.840 -0.202 0.000 0.819 91 L CB 1.251 43.029 42.059 -0.469 0.000 1.227 91 L HN 0.629 nan 8.230 nan 0.000 0.417 92 L N 6.867 128.143 121.223 0.089 0.000 2.381 92 L HA 0.707 5.042 4.340 -0.009 0.000 0.268 92 L C -2.279 174.742 176.870 0.251 0.000 0.997 92 L CA -1.679 53.251 54.840 0.150 0.000 0.818 92 L CB 2.345 44.486 42.059 0.136 0.000 1.310 92 L HN 0.488 nan 8.230 nan 0.000 0.416 93 P HA 0.541 nan 4.420 nan 0.000 0.281 93 P C -0.685 176.605 177.300 -0.015 0.000 1.264 93 P CA -0.404 62.698 63.100 0.003 0.000 0.824 93 P CB 1.873 33.506 31.700 -0.112 0.000 1.092 94 G N 0.665 109.401 108.800 -0.107 0.000 2.050 94 G HA2 0.344 4.299 3.960 -0.009 0.000 0.274 94 G HA3 0.344 4.299 3.960 -0.009 0.000 0.274 94 G C -1.380 173.457 174.900 -0.104 0.000 1.733 94 G CA -0.731 44.323 45.100 -0.076 0.000 0.905 94 G HN 0.686 nan 8.290 nan 0.000 0.728 95 D N 1.920 122.255 120.400 -0.108 0.000 2.423 95 D HA 0.456 5.091 4.640 -0.009 0.000 0.255 95 D C 1.686 177.933 176.300 -0.087 0.000 1.174 95 D CA -0.963 52.978 54.000 -0.099 0.000 1.008 95 D CB 0.642 41.385 40.800 -0.095 0.000 1.101 95 D HN 0.147 nan 8.370 nan 0.000 0.516 96 M N -0.446 119.104 119.600 -0.083 0.000 2.374 96 M HA -0.052 4.423 4.480 -0.009 0.000 0.264 96 M C 1.688 177.953 176.300 -0.059 0.000 1.067 96 M CA 1.233 56.484 55.300 -0.082 0.000 1.103 96 M CB -1.054 31.502 32.600 -0.074 0.000 1.402 96 M HN 0.727 nan 8.290 nan 0.000 0.444 97 E N 0.131 120.302 120.200 -0.050 0.000 2.060 97 E HA -0.102 4.242 4.350 -0.009 0.000 0.189 97 E C 1.456 178.036 176.600 -0.033 0.000 0.974 97 E CA 1.641 58.019 56.400 -0.037 0.000 0.808 97 E CB 0.364 30.044 29.700 -0.033 0.000 0.768 97 E HN 0.506 nan 8.360 nan 0.000 0.453 98 T N -3.027 111.505 114.554 -0.037 0.000 3.004 98 T HA 0.319 4.663 4.350 -0.009 0.000 0.266 98 T C 0.797 175.480 174.700 -0.028 0.000 0.986 98 T CA 0.017 62.099 62.100 -0.030 0.000 0.902 98 T CB 0.686 69.535 68.868 -0.031 0.000 1.118 98 T HN 0.133 nan 8.240 nan 0.000 0.522 99 G N 1.608 110.385 108.800 -0.038 0.000 2.614 99 G HA2 0.437 4.392 3.960 -0.009 0.000 0.239 99 G HA3 0.437 4.392 3.960 -0.009 0.000 0.239 99 G C -0.442 174.457 174.900 -0.002 0.000 1.240 99 G CA -0.827 44.256 45.100 -0.028 0.000 0.842 99 G HN 0.483 nan 8.290 nan 0.000 0.584 100 R N 1.067 121.581 120.500 0.023 0.000 2.312 100 R HA 0.202 4.536 4.340 -0.009 0.000 0.311 100 R C 1.063 177.415 176.300 0.086 0.000 1.004 100 R CA -0.906 55.221 56.100 0.044 0.000 0.902 100 R CB 1.552 31.878 30.300 0.044 0.000 1.073 100 R HN 0.421 nan 8.270 nan 0.000 0.457 101 L N 4.004 125.282 121.223 0.091 0.000 2.043 101 L HA -0.243 4.091 4.340 -0.009 0.000 0.212 101 L C 2.156 179.112 176.870 0.142 0.000 1.075 101 L CA 2.034 56.960 54.840 0.144 0.000 0.752 101 L CB -0.434 41.689 42.059 0.106 0.000 0.891 101 L HN 0.769 nan 8.230 nan 0.000 0.432 102 E N -1.867 118.387 120.200 0.090 0.000 2.153 102 E HA -0.242 4.102 4.350 -0.009 0.000 0.194 102 E C 1.406 178.058 176.600 0.088 0.000 0.988 102 E CA 1.371 57.813 56.400 0.070 0.000 0.811 102 E CB -0.546 29.183 29.700 0.048 0.000 0.746 102 E HN 0.529 nan 8.360 nan 0.000 0.466 103 D N 0.427 120.895 120.400 0.113 0.000 2.117 103 D HA -0.116 4.519 4.640 -0.009 0.000 0.198 103 D C 1.622 178.046 176.300 0.207 0.000 0.982 103 D CA 0.730 54.810 54.000 0.133 0.000 0.828 103 D CB -0.383 40.490 40.800 0.121 0.000 0.967 103 D HN 0.181 nan 8.370 nan 0.000 0.464 104 F N 2.143 122.120 119.950 0.045 0.000 2.134 104 F HA -0.169 4.352 4.527 -0.010 0.000 0.299 104 F C 2.382 178.205 175.800 0.038 0.000 1.097 104 F CA 0.983 59.012 58.000 0.047 0.000 1.264 104 F CB -0.512 38.510 39.000 0.037 0.000 1.001 104 F HN -0.173 nan 8.300 nan 0.000 0.479 105 S N 0.179 115.859 115.700 -0.034 0.000 2.370 105 S HA -0.233 4.232 4.470 -0.009 0.000 0.226 105 S C 2.115 176.660 174.600 -0.091 0.000 1.033 105 S CA 1.449 59.559 58.200 -0.150 0.000 1.011 105 S CB -0.420 62.744 63.200 -0.060 0.000 0.852 105 S HN 0.406 nan 8.310 nan 0.000 0.457 106 R N 0.938 121.435 120.500 -0.005 0.000 2.075 106 R HA 0.042 4.377 4.340 -0.009 0.000 0.232 106 R C 2.136 178.453 176.300 0.027 0.000 1.126 106 R CA 0.939 57.048 56.100 0.016 0.000 0.963 106 R CB -0.380 29.946 30.300 0.043 0.000 0.858 106 R HN 0.338 nan 8.270 nan 0.000 0.435 107 L N 0.452 121.715 121.223 0.066 0.000 2.042 107 L HA -0.236 4.098 4.340 -0.009 0.000 0.210 107 L C 2.347 179.223 176.870 0.011 0.000 1.076 107 L CA 1.371 56.270 54.840 0.099 0.000 0.749 107 L CB -0.435 41.761 42.059 0.228 0.000 0.893 107 L HN 0.277 nan 8.230 nan 0.000 0.432 108 L N -0.415 120.741 121.223 -0.113 0.000 2.056 108 L HA -0.228 4.107 4.340 -0.009 0.000 0.207 108 L C 2.714 179.532 176.870 -0.085 0.000 1.078 108 L CA 1.272 56.016 54.840 -0.160 0.000 0.749 108 L CB -0.520 41.331 42.059 -0.347 0.000 0.901 108 L HN 0.266 nan 8.230 nan 0.000 0.433 109 K N 0.461 120.821 120.400 -0.066 0.000 2.002 109 K HA -0.191 4.124 4.320 -0.009 0.000 0.209 109 K C 2.069 178.677 176.600 0.013 0.000 1.048 109 K CA 1.420 57.691 56.287 -0.026 0.000 0.930 109 K CB 0.111 32.600 32.500 -0.018 0.000 0.714 109 K HN 0.137 nan 8.250 nan 0.000 0.438 110 I N 1.577 122.161 120.570 0.023 0.000 2.400 110 I HA -0.137 4.028 4.170 -0.009 0.000 0.248 110 I C 1.586 177.735 176.117 0.053 0.000 1.109 110 I CA 1.035 62.362 61.300 0.044 0.000 1.425 110 I CB -1.156 36.873 38.000 0.048 0.000 1.094 110 I HN 0.220 nan 8.210 nan 0.000 0.425 111 N N 0.192 118.917 118.700 0.042 0.000 2.336 111 N HA -0.039 4.696 4.740 -0.009 0.000 0.177 111 N C 1.720 177.242 175.510 0.019 0.000 1.018 111 N CA 1.216 54.285 53.050 0.031 0.000 0.878 111 N CB -0.101 38.389 38.487 0.005 0.000 0.997 111 N HN 0.259 nan 8.380 nan 0.000 0.433 112 T N 0.317 114.877 114.554 0.010 0.000 3.045 112 T HA 0.136 4.480 4.350 -0.009 0.000 0.239 112 T C 1.517 176.242 174.700 0.041 0.000 1.008 112 T CA 0.297 62.402 62.100 0.010 0.000 1.143 112 T CB 0.231 69.086 68.868 -0.023 0.000 0.894 112 T HN 0.152 nan 8.240 nan 0.000 0.451 113 E N 1.912 122.129 120.200 0.027 0.000 2.150 113 E HA -0.110 4.235 4.350 -0.009 0.000 0.193 113 E C 2.494 179.159 176.600 0.109 0.000 0.985 113 E CA 1.370 57.803 56.400 0.056 0.000 0.814 113 E CB -0.099 29.612 29.700 0.017 0.000 0.752 113 E HN 0.536 nan 8.360 nan 0.000 0.466 114 S N 0.495 116.263 115.700 0.114 0.000 2.368 114 S HA -0.133 4.332 4.470 -0.009 0.000 0.225 114 S C 2.201 176.841 174.600 0.066 0.000 1.030 114 S CA 1.038 59.344 58.200 0.176 0.000 0.999 114 S CB -0.537 62.793 63.200 0.215 0.000 0.844 114 S HN 0.050 nan 8.310 nan 0.000 0.459 115 V N 1.036 120.984 119.914 0.055 0.000 2.427 115 V HA -0.045 4.069 4.120 -0.009 0.000 0.248 115 V C 2.082 178.137 176.094 -0.065 0.000 1.051 115 V CA 1.792 64.092 62.300 -0.001 0.000 1.048 115 V CB -1.030 30.809 31.823 0.027 0.000 0.666 115 V HN 0.517 nan 8.190 nan 0.000 0.456 116 F N 0.896 120.771 119.950 -0.124 0.000 2.069 116 F HA -0.224 4.299 4.527 -0.007 0.000 0.298 116 F C 2.092 177.748 175.800 -0.240 0.000 1.113 116 F CA 2.015 59.931 58.000 -0.140 0.000 1.214 116 F CB -0.218 38.723 39.000 -0.099 0.000 0.978 116 F HN 0.070 nan 8.300 nan 0.000 0.474 117 I N -0.077 120.346 120.570 -0.245 0.000 2.252 117 I HA -0.190 3.975 4.170 -0.009 0.000 0.245 117 I C 2.762 178.293 176.117 -0.977 0.000 1.102 117 I CA 1.350 62.318 61.300 -0.553 0.000 1.385 117 I CB -1.376 36.306 38.000 -0.530 0.000 1.064 117 I HN 0.290 nan 8.210 nan 0.000 0.414 118 G N 0.065 108.142 108.800 -1.206 0.000 2.418 118 G HA2 -0.220 3.735 3.960 -0.009 0.000 0.217 118 G HA3 -0.220 3.735 3.960 -0.009 0.000 0.217 118 G C 1.706 176.261 174.900 -0.575 0.000 1.158 118 G CA 0.928 45.235 45.100 -1.322 0.000 0.771 118 G HN 0.401 nan 8.290 nan 0.000 0.545 119 C N -0.130 118.921 119.300 -0.416 0.000 2.429 119 C HA -0.031 4.423 4.460 -0.009 0.000 0.277 119 C C 2.787 177.578 174.990 -0.332 0.000 1.262 119 C CA 1.158 60.001 59.018 -0.292 0.000 1.733 119 C CB -0.840 26.759 27.740 -0.234 0.000 2.010 119 C HN 0.651 nan 8.230 nan 0.000 0.483 120 Q N 0.445 119.954 119.800 -0.484 0.000 2.061 120 Q HA -0.248 4.087 4.340 -0.009 0.000 0.204 120 Q C 2.182 178.011 176.000 -0.285 0.000 0.984 120 Q CA 1.776 57.324 55.803 -0.425 0.000 0.846 120 Q CB -0.166 28.218 28.738 -0.590 0.000 0.902 120 Q HN 0.690 nan 8.270 nan 0.000 0.421 121 Q N -0.959 118.653 119.800 -0.314 0.000 2.245 121 Q HA -0.025 4.310 4.340 -0.009 0.000 0.201 121 Q C 1.989 177.910 176.000 -0.131 0.000 0.955 121 Q CA 0.795 56.485 55.803 -0.187 0.000 0.870 121 Q CB 0.061 28.710 28.738 -0.147 0.000 0.945 121 Q HN 0.561 nan 8.270 nan 0.000 0.461 122 G N 1.358 110.066 108.800 -0.154 0.000 2.418 122 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.217 122 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.217 122 G C 1.428 176.270 174.900 -0.098 0.000 1.158 122 G CA 0.431 45.479 45.100 -0.088 0.000 0.771 122 G HN 0.202 nan 8.290 nan 0.000 0.545 123 I N 1.424 121.921 120.570 -0.122 0.000 2.226 123 I HA -0.186 3.979 4.170 -0.009 0.000 0.245 123 I C 3.287 179.293 176.117 -0.186 0.000 1.100 123 I CA 0.985 62.209 61.300 -0.127 0.000 1.374 123 I CB -0.189 37.766 38.000 -0.076 0.000 1.057 123 I HN 0.239 nan 8.210 nan 0.000 0.413 124 A N 0.667 123.396 122.820 -0.153 0.000 1.908 124 A HA -0.191 4.123 4.320 -0.009 0.000 0.218 124 A C 2.505 180.010 177.584 -0.132 0.000 1.181 124 A CA 2.000 53.950 52.037 -0.145 0.000 0.627 124 A CB -0.811 18.128 19.000 -0.102 0.000 0.818 124 A HN 0.448 nan 8.150 nan 0.000 0.445 125 A N -1.114 121.646 122.820 -0.100 0.000 1.968 125 A HA 0.085 4.399 4.320 -0.009 0.000 0.217 125 A C 2.083 179.614 177.584 -0.089 0.000 1.169 125 A CA 1.555 53.547 52.037 -0.074 0.000 0.638 125 A CB -0.338 18.639 19.000 -0.037 0.000 0.812 125 A HN 0.511 nan 8.150 nan 0.000 0.446 126 M N -0.493 119.040 119.600 -0.111 0.000 2.371 126 M HA 0.048 4.522 4.480 -0.009 0.000 0.246 126 M C 1.638 177.838 176.300 -0.165 0.000 1.103 126 M CA 0.492 55.730 55.300 -0.104 0.000 1.010 126 M CB 0.219 32.777 32.600 -0.070 0.000 1.457 126 M HN 0.518 nan 8.290 nan 0.000 0.486 127 K N 0.504 120.722 120.400 -0.302 0.000 2.211 127 K HA -0.155 4.159 4.320 -0.009 0.000 0.203 127 K C 1.615 178.040 176.600 -0.293 0.000 1.050 127 K CA 1.558 57.519 56.287 -0.543 0.000 0.945 127 K CB -0.147 31.674 32.500 -1.133 0.000 0.732 127 K HN 0.127 nan 8.250 nan 0.000 0.451 128 E N 1.146 121.236 120.200 -0.184 0.000 2.072 128 E HA -0.079 4.265 4.350 -0.009 0.000 0.190 128 E C 1.081 177.652 176.600 -0.048 0.000 0.982 128 E CA 1.708 58.053 56.400 -0.092 0.000 0.803 128 E CB 0.092 29.748 29.700 -0.073 0.000 0.755 128 E HN 0.314 nan 8.360 nan 0.000 0.453 129 T N -1.147 113.377 114.554 -0.050 0.000 2.958 129 T HA 0.476 4.820 4.350 -0.009 0.000 0.256 129 T C 0.108 174.797 174.700 -0.019 0.000 0.983 129 T CA 0.304 62.388 62.100 -0.027 0.000 0.924 129 T CB 1.017 69.869 68.868 -0.026 0.000 1.136 129 T HN 0.411 nan 8.240 nan 0.000 0.506 130 G N -0.268 108.516 108.800 -0.027 0.000 2.541 130 G HA2 0.424 4.379 3.960 -0.009 0.000 0.686 130 G HA3 0.424 4.379 3.960 -0.009 0.000 0.686 130 G C -0.255 174.635 174.900 -0.017 0.000 1.286 130 G CA -0.570 44.523 45.100 -0.012 0.000 0.894 130 G HN 0.894 nan 8.290 nan 0.000 0.575 131 G N -1.645 107.148 108.800 -0.011 0.000 2.344 131 G HA2 0.731 4.686 3.960 -0.009 0.000 0.282 131 G HA3 0.731 4.686 3.960 -0.009 0.000 0.282 131 G C -0.759 174.133 174.900 -0.014 0.000 1.281 131 G CA 0.787 45.879 45.100 -0.014 0.000 0.877 131 G HN 2.174 nan 8.290 nan 0.000 0.494 132 S N -0.714 114.978 115.700 -0.014 0.000 2.614 132 S HA 0.737 5.202 4.470 -0.009 0.000 0.288 132 S C -0.862 173.737 174.600 -0.002 0.000 1.137 132 S CA -0.636 57.555 58.200 -0.016 0.000 0.992 132 S CB 0.749 63.928 63.200 -0.034 0.000 1.026 132 S HN 0.624 nan 8.310 nan 0.000 0.486 133 I N 4.945 125.516 120.570 0.001 0.000 2.406 133 I HA 0.503 4.668 4.170 -0.009 0.000 0.290 133 I C -1.050 175.077 176.117 0.017 0.000 0.999 133 I CA -0.719 60.587 61.300 0.010 0.000 1.124 133 I CB 1.754 39.752 38.000 -0.003 0.000 1.289 133 I HN 0.516 nan 8.210 nan 0.000 0.441 134 I N 6.291 126.880 120.570 0.031 0.000 2.410 134 I HA 0.300 4.465 4.170 -0.009 0.000 0.286 134 I C -0.586 175.556 176.117 0.043 0.000 1.009 134 I CA -0.380 60.943 61.300 0.038 0.000 1.111 134 I CB 1.250 39.276 38.000 0.043 0.000 1.262 134 I HN 0.444 nan 8.210 nan 0.000 0.443 135 N N 6.545 125.266 118.700 0.034 0.000 2.425 135 N HA 0.376 5.110 4.740 -0.009 0.000 0.268 135 N C -0.610 174.896 175.510 -0.007 0.000 0.991 135 N CA -0.664 52.399 53.050 0.021 0.000 0.931 135 N CB 1.740 40.235 38.487 0.015 0.000 1.130 135 N HN 0.457 nan 8.380 nan 0.000 0.493 136 M N 2.764 122.361 119.600 -0.005 0.000 2.188 136 M HA 0.387 4.862 4.480 -0.009 0.000 0.354 136 M C -0.035 176.204 176.300 -0.103 0.000 1.342 136 M CA -0.085 55.195 55.300 -0.034 0.000 1.117 136 M CB 0.237 32.844 32.600 0.011 0.000 1.670 136 M HN 0.693 nan 8.290 nan 0.000 0.466 137 A N 3.010 125.692 122.820 -0.229 0.000 3.934 137 A HA 0.947 5.262 4.320 -0.009 0.000 0.163 137 A C -0.516 176.935 177.584 -0.220 0.000 1.103 137 A CA -0.017 51.819 52.037 -0.335 0.000 1.170 137 A CB 0.710 19.299 19.000 -0.685 0.000 1.564 137 A HN 0.763 nan 8.150 nan 0.000 0.705 138 S N -2.932 112.652 115.700 -0.193 0.000 2.565 138 S HA 0.319 4.784 4.470 -0.009 0.000 0.274 138 S C 0.325 174.967 174.600 0.070 0.000 1.144 138 S CA 0.229 58.430 58.200 0.000 0.000 0.849 138 S CB 1.076 64.322 63.200 0.078 0.000 1.103 138 S HN 1.694 nan 8.310 nan 0.000 0.455 139 V N 3.679 123.587 119.914 -0.009 0.000 2.453 139 V HA -0.096 4.018 4.120 -0.009 0.000 0.252 139 V C 2.315 178.067 176.094 -0.570 0.000 1.068 139 V CA 3.194 65.325 62.300 -0.282 0.000 1.070 139 V CB -0.754 30.909 31.823 -0.267 0.000 0.664 139 V HN 1.103 nan 8.190 nan 0.000 0.461 140 S N -0.099 115.459 115.700 -0.238 0.000 2.555 140 S HA -0.114 4.351 4.470 -0.009 0.000 0.230 140 S C 2.004 176.532 174.600 -0.120 0.000 0.978 140 S CA 1.149 59.241 58.200 -0.179 0.000 0.934 140 S CB -0.529 62.694 63.200 0.038 0.000 0.766 140 S HN 0.909 nan 8.310 nan 0.000 0.533 141 S N 1.344 117.015 115.700 -0.049 0.000 2.419 141 S HA -0.065 4.400 4.470 -0.009 0.000 0.233 141 S C 1.691 176.381 174.600 0.149 0.000 1.016 141 S CA 0.715 58.965 58.200 0.084 0.000 0.974 141 S CB -0.894 62.456 63.200 0.249 0.000 0.786 141 S HN 0.977 nan 8.310 nan 0.000 0.492 142 W N 0.016 121.333 121.300 0.029 0.000 2.873 142 W HA 0.506 5.162 4.660 -0.007 0.000 0.282 142 W C -0.105 176.420 176.519 0.010 0.000 1.118 142 W CA -0.613 56.737 57.345 0.008 0.000 1.480 142 W CB -0.195 29.251 29.460 -0.024 0.000 0.954 142 W HN 0.216 nan 8.180 nan 0.000 0.591 143 L N 5.747 126.552 121.223 -0.698 0.000 2.264 143 L HA 0.534 4.869 4.340 -0.009 0.000 0.287 143 L C -2.366 174.346 176.870 -0.263 0.000 1.039 143 L CA -2.553 51.933 54.840 -0.591 0.000 0.829 143 L CB 0.580 41.996 42.059 -1.072 0.000 1.211 143 L HN -0.333 nan 8.230 nan 0.000 0.427 144 P HA 0.189 nan 4.420 nan 0.000 0.271 144 P C -0.891 176.386 177.300 -0.039 0.000 1.216 144 P CA -0.024 63.050 63.100 -0.044 0.000 0.776 144 P CB 1.390 33.084 31.700 -0.010 0.000 0.881 145 I N 1.118 121.689 120.570 0.003 0.000 2.478 145 I HA 0.163 4.328 4.170 -0.009 0.000 0.287 145 I C 1.372 177.501 176.117 0.020 0.000 1.042 145 I CA -0.750 60.569 61.300 0.033 0.000 1.067 145 I CB 1.870 39.936 38.000 0.110 0.000 1.233 145 I HN 0.372 nan 8.210 nan 0.000 0.431 146 E N 5.106 125.293 120.200 -0.021 0.000 2.085 146 E HA -0.250 4.094 4.350 -0.009 0.000 0.194 146 E C 1.054 177.589 176.600 -0.108 0.000 0.994 146 E CA 1.815 58.182 56.400 -0.055 0.000 0.801 146 E CB 0.090 29.757 29.700 -0.056 0.000 0.743 146 E HN 0.790 nan 8.360 nan 0.000 0.453 147 Q N -0.706 118.972 119.800 -0.203 0.000 2.365 147 Q HA -0.085 4.249 4.340 -0.009 0.000 0.203 147 Q C -0.276 175.351 176.000 -0.622 0.000 0.929 147 Q CA 0.461 56.018 55.803 -0.411 0.000 0.948 147 Q CB 0.098 28.516 28.738 -0.533 0.000 1.043 147 Q HN 0.511 nan 8.270 nan 0.000 0.505 148 Y N -0.215 120.079 120.300 -0.009 0.000 2.577 148 Y HA 0.482 5.027 4.550 -0.008 0.000 0.307 148 Y C 1.394 177.325 175.900 0.051 0.000 0.940 148 Y CA -0.294 57.824 58.100 0.030 0.000 1.132 148 Y CB 0.788 39.271 38.460 0.038 0.000 1.184 148 Y HN 0.177 nan 8.280 nan 0.000 0.611 149 A N 0.377 123.238 122.820 0.067 0.000 1.858 149 A HA -0.125 4.189 4.320 -0.009 0.000 0.216 149 A C 2.390 179.949 177.584 -0.042 0.000 1.190 149 A CA 2.172 54.200 52.037 -0.016 0.000 0.617 149 A CB -1.024 17.911 19.000 -0.109 0.000 0.827 149 A HN 0.657 nan 8.150 nan 0.000 0.443 150 G N -2.150 106.609 108.800 -0.069 0.000 2.408 150 G HA2 -0.226 3.729 3.960 -0.009 0.000 0.217 150 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.217 150 G C 1.548 176.621 174.900 0.288 0.000 1.150 150 G CA 1.202 46.276 45.100 -0.044 0.000 0.776 150 G HN 0.572 nan 8.290 nan 0.000 0.542 151 Y N 2.038 122.437 120.300 0.165 0.000 2.145 151 Y HA -0.140 4.405 4.550 -0.008 0.000 0.286 151 Y C 3.101 179.061 175.900 0.100 0.000 1.145 151 Y CA 1.819 60.001 58.100 0.136 0.000 1.148 151 Y CB -0.309 38.209 38.460 0.097 0.000 0.981 151 Y HN 0.218 nan 8.280 nan 0.000 0.507 152 S N 0.298 116.082 115.700 0.141 0.000 2.359 152 S HA -0.307 4.158 4.470 -0.009 0.000 0.223 152 S C 2.261 176.863 174.600 0.004 0.000 1.039 152 S CA 1.440 59.657 58.200 0.028 0.000 1.042 152 S CB -0.964 62.276 63.200 0.066 0.000 0.915 152 S HN 0.667 nan 8.310 nan 0.000 0.439 153 A N 1.493 124.354 122.820 0.069 0.000 1.902 153 A HA -0.128 4.187 4.320 -0.009 0.000 0.217 153 A C 2.370 180.028 177.584 0.123 0.000 1.181 153 A CA 2.152 54.264 52.037 0.126 0.000 0.623 153 A CB -1.048 18.078 19.000 0.209 0.000 0.818 153 A HN 0.657 nan 8.150 nan 0.000 0.443 154 S N -0.531 115.238 115.700 0.114 0.000 2.399 154 S HA -0.159 4.306 4.470 -0.009 0.000 0.231 154 S C 1.805 176.357 174.600 -0.080 0.000 1.022 154 S CA 1.476 59.685 58.200 0.014 0.000 0.983 154 S CB -0.198 63.000 63.200 -0.004 0.000 0.803 154 S HN 0.435 nan 8.310 nan 0.000 0.480 155 K N 1.594 121.890 120.400 -0.174 0.000 2.186 155 K HA 0.362 4.676 4.320 -0.009 0.000 0.202 155 K C 2.469 179.057 176.600 -0.020 0.000 1.052 155 K CA 1.023 57.207 56.287 -0.172 0.000 0.965 155 K CB -1.109 31.193 32.500 -0.330 0.000 0.746 155 K HN 0.476 nan 8.250 nan 0.000 0.457 156 A N 1.694 124.530 122.820 0.027 0.000 1.902 156 A HA -0.110 4.205 4.320 -0.009 0.000 0.217 156 A C 2.401 180.031 177.584 0.077 0.000 1.181 156 A CA 2.094 54.185 52.037 0.090 0.000 0.623 156 A CB -0.598 18.457 19.000 0.093 0.000 0.818 156 A HN 0.267 nan 8.150 nan 0.000 0.443 157 A N -0.571 122.281 122.820 0.053 0.000 1.902 157 A HA -0.020 4.295 4.320 -0.009 0.000 0.217 157 A C 2.220 179.832 177.584 0.046 0.000 1.181 157 A CA 1.778 53.842 52.037 0.046 0.000 0.623 157 A CB -0.977 18.042 19.000 0.031 0.000 0.818 157 A HN 0.404 nan 8.150 nan 0.000 0.443 158 V N 0.169 120.100 119.914 0.027 0.000 2.332 158 V HA -0.259 3.856 4.120 -0.009 0.000 0.248 158 V C 2.796 178.922 176.094 0.055 0.000 1.055 158 V CA 2.418 64.733 62.300 0.026 0.000 1.038 158 V CB -0.815 30.997 31.823 -0.018 0.000 0.651 158 V HN 0.591 nan 8.190 nan 0.000 0.450 159 S N 0.197 115.953 115.700 0.092 0.000 2.382 159 S HA -0.148 4.317 4.470 -0.009 0.000 0.228 159 S C 2.203 176.866 174.600 0.104 0.000 1.027 159 S CA 1.317 59.604 58.200 0.145 0.000 0.991 159 S CB -0.475 62.877 63.200 0.253 0.000 0.823 159 S HN 0.665 nan 8.310 nan 0.000 0.469 160 A N 1.614 124.486 122.820 0.085 0.000 1.902 160 A HA 0.023 4.337 4.320 -0.009 0.000 0.217 160 A C 2.105 179.727 177.584 0.062 0.000 1.181 160 A CA 1.059 53.136 52.037 0.068 0.000 0.623 160 A CB -0.719 18.317 19.000 0.061 0.000 0.818 160 A HN 0.449 nan 8.150 nan 0.000 0.443 161 L N -0.678 120.586 121.223 0.068 0.000 2.083 161 L HA -0.167 4.167 4.340 -0.009 0.000 0.209 161 L C 2.776 179.671 176.870 0.042 0.000 1.083 161 L CA 1.707 56.589 54.840 0.070 0.000 0.752 161 L CB -1.009 41.102 42.059 0.087 0.000 0.899 161 L HN 0.351 nan 8.230 nan 0.000 0.433 162 T N -0.572 114.009 114.554 0.045 0.000 2.684 162 T HA -0.204 4.141 4.350 -0.009 0.000 0.267 162 T C 2.037 176.757 174.700 0.033 0.000 1.036 162 T CA 1.334 63.457 62.100 0.039 0.000 1.148 162 T CB -0.186 68.721 68.868 0.064 0.000 0.863 162 T HN 0.301 nan 8.240 nan 0.000 0.436 163 R N 0.885 121.410 120.500 0.041 0.000 2.081 163 R HA 0.023 4.358 4.340 -0.009 0.000 0.235 163 R C 2.862 179.174 176.300 0.019 0.000 1.131 163 R CA 1.307 57.424 56.100 0.028 0.000 0.960 163 R CB -0.531 29.787 30.300 0.030 0.000 0.856 163 R HN 0.376 nan 8.270 nan 0.000 0.436 164 A N 1.291 124.126 122.820 0.025 0.000 1.902 164 A HA -0.118 4.197 4.320 -0.009 0.000 0.217 164 A C 2.378 179.966 177.584 0.006 0.000 1.181 164 A CA 1.724 53.773 52.037 0.020 0.000 0.623 164 A CB -0.619 18.404 19.000 0.038 0.000 0.818 164 A HN 0.406 nan 8.150 nan 0.000 0.443 165 A N -0.182 122.638 122.820 -0.000 0.000 1.898 165 A HA 0.187 4.502 4.320 -0.009 0.000 0.216 165 A C 2.514 180.096 177.584 -0.003 0.000 1.181 165 A CA 2.040 54.068 52.037 -0.014 0.000 0.620 165 A CB -1.033 17.946 19.000 -0.034 0.000 0.819 165 A HN 1.057 nan 8.150 nan 0.000 0.442 166 A N -0.550 122.271 122.820 0.001 0.000 1.902 166 A HA -0.048 4.266 4.320 -0.009 0.000 0.217 166 A C 2.143 179.720 177.584 -0.012 0.000 1.181 166 A CA 1.776 53.813 52.037 0.000 0.000 0.623 166 A CB -0.603 18.399 19.000 0.004 0.000 0.818 166 A HN 0.658 nan 8.150 nan 0.000 0.443 167 L N -0.286 120.929 121.223 -0.014 0.000 2.027 167 L HA -0.067 4.267 4.340 -0.009 0.000 0.206 167 L C 2.529 179.371 176.870 -0.047 0.000 1.074 167 L CA 2.501 57.325 54.840 -0.026 0.000 0.745 167 L CB -0.687 41.361 42.059 -0.018 0.000 0.898 167 L HN 0.272 nan 8.230 nan 0.000 0.433 168 S N -1.423 114.252 115.700 -0.041 0.000 2.368 168 S HA -0.207 4.258 4.470 -0.009 0.000 0.225 168 S C 2.062 176.581 174.600 -0.134 0.000 1.030 168 S CA 1.408 59.565 58.200 -0.071 0.000 0.999 168 S CB -0.671 62.510 63.200 -0.031 0.000 0.844 168 S HN 0.640 nan 8.310 nan 0.000 0.459 169 C N 1.001 120.261 119.300 -0.065 0.000 2.432 169 C HA -0.023 4.432 4.460 -0.009 0.000 0.277 169 C C 2.782 177.682 174.990 -0.151 0.000 1.249 169 C CA 0.759 59.739 59.018 -0.063 0.000 1.725 169 C CB -1.125 26.661 27.740 0.077 0.000 2.028 169 C HN 0.585 nan 8.230 nan 0.000 0.477 170 R N 1.172 121.617 120.500 -0.093 0.000 2.073 170 R HA -0.136 4.198 4.340 -0.009 0.000 0.234 170 R C 2.160 178.383 176.300 -0.128 0.000 1.134 170 R CA 1.528 57.576 56.100 -0.087 0.000 0.952 170 R CB -0.194 30.074 30.300 -0.053 0.000 0.850 170 R HN 0.508 nan 8.270 nan 0.000 0.433 171 K N -0.339 119.977 120.400 -0.140 0.000 2.148 171 K HA -0.144 4.170 4.320 -0.009 0.000 0.204 171 K C 1.879 178.356 176.600 -0.206 0.000 1.050 171 K CA 1.253 57.457 56.287 -0.139 0.000 0.942 171 K CB 0.093 32.529 32.500 -0.108 0.000 0.724 171 K HN 0.125 nan 8.250 nan 0.000 0.446 172 Q N -0.795 118.783 119.800 -0.370 0.000 2.360 172 Q HA 0.116 4.451 4.340 -0.009 0.000 0.202 172 Q C 0.586 176.263 176.000 -0.539 0.000 0.915 172 Q CA 0.545 56.008 55.803 -0.568 0.000 0.943 172 Q CB 0.961 29.046 28.738 -1.088 0.000 1.064 172 Q HN 0.460 nan 8.270 nan 0.000 0.511 173 G N -0.200 108.405 108.800 -0.324 0.000 2.160 173 G HA2 -0.313 3.642 3.960 -0.009 0.000 0.251 173 G HA3 -0.313 3.642 3.960 -0.009 0.000 0.251 173 G C -0.403 174.511 174.900 0.024 0.000 1.008 173 G CA -0.139 44.886 45.100 -0.124 0.000 0.724 173 G HN 0.430 nan 8.290 nan 0.000 0.514 174 Y N -0.437 119.851 120.300 -0.020 0.000 2.316 174 Y HA 0.461 5.002 4.550 -0.015 0.000 0.331 174 Y C 1.179 177.065 175.900 -0.023 0.000 1.083 174 Y CA -0.632 57.455 58.100 -0.023 0.000 1.206 174 Y CB 1.380 39.824 38.460 -0.027 0.000 1.195 174 Y HN 0.272 nan 8.280 nan 0.000 0.497 175 A N 6.180 129.083 122.820 0.138 0.000 3.074 175 A HA 0.358 4.673 4.320 -0.009 0.000 0.251 175 A C -0.248 177.365 177.584 0.048 0.000 1.695 175 A CA -0.016 52.058 52.037 0.061 0.000 1.343 175 A CB -1.367 17.654 19.000 0.035 0.000 1.078 175 A HN 0.712 nan 8.150 nan 0.000 0.644 176 I N 0.525 121.135 120.570 0.067 0.000 2.436 176 I HA 0.384 4.549 4.170 -0.009 0.000 0.289 176 I C -0.218 175.913 176.117 0.024 0.000 1.010 176 I CA -0.784 60.540 61.300 0.041 0.000 1.098 176 I CB 1.903 39.939 38.000 0.059 0.000 1.266 176 I HN 0.307 nan 8.210 nan 0.000 0.434 177 R N 4.577 125.078 120.500 0.002 0.000 2.428 177 R HA 0.738 5.073 4.340 -0.009 0.000 0.294 177 R C -1.162 175.137 176.300 -0.002 0.000 1.000 177 R CA -0.607 55.489 56.100 -0.006 0.000 0.960 177 R CB 1.674 31.959 30.300 -0.026 0.000 1.076 177 R HN 0.338 nan 8.270 nan 0.000 0.475 178 V N 2.912 122.828 119.914 0.003 0.000 2.525 178 V HA 0.501 4.616 4.120 -0.009 0.000 0.299 178 V C -0.650 175.456 176.094 0.020 0.000 1.034 178 V CA -0.911 61.394 62.300 0.008 0.000 0.863 178 V CB 1.629 33.455 31.823 0.005 0.000 0.999 178 V HN 0.772 nan 8.190 nan 0.000 0.423 179 N N 1.803 120.522 118.700 0.032 0.000 2.525 179 N HA 0.635 5.370 4.740 -0.009 0.000 0.270 179 N C -0.962 174.595 175.510 0.080 0.000 1.321 179 N CA -0.528 52.557 53.050 0.058 0.000 0.797 179 N CB 2.667 41.186 38.487 0.054 0.000 1.529 179 N HN 0.751 nan 8.380 nan 0.000 0.491 180 S N -0.174 115.606 115.700 0.134 0.000 2.568 180 S HA 0.748 5.212 4.470 -0.009 0.000 0.302 180 S C -0.445 174.279 174.600 0.207 0.000 1.082 180 S CA -0.711 57.570 58.200 0.135 0.000 1.009 180 S CB 1.363 64.669 63.200 0.177 0.000 1.069 180 S HN 0.432 nan 8.310 nan 0.000 0.500 181 I N 1.980 122.601 120.570 0.084 0.000 2.465 181 I HA 0.361 4.526 4.170 -0.009 0.000 0.291 181 I C -0.461 175.657 176.117 0.002 0.000 1.014 181 I CA -0.592 60.800 61.300 0.152 0.000 1.093 181 I CB 1.671 39.733 38.000 0.104 0.000 1.267 181 I HN 0.709 nan 8.210 nan 0.000 0.431 182 H N 5.986 125.141 119.070 0.141 0.000 2.530 182 H HA 0.299 4.848 4.556 -0.011 0.000 0.246 182 H C -2.537 172.827 175.328 0.059 0.000 1.346 182 H CA -1.700 54.412 56.048 0.106 0.000 1.424 182 H CB 0.961 30.804 29.762 0.134 0.000 1.445 182 H HN 0.239 nan 8.280 nan 0.000 0.511 183 P HA 0.042 nan 4.420 nan 0.000 0.278 183 P C 0.510 177.831 177.300 0.035 0.000 1.258 183 P CA -0.291 62.836 63.100 0.044 0.000 0.811 183 P CB 1.826 33.554 31.700 0.046 0.000 1.063 184 D N -0.002 120.410 120.400 0.021 0.000 2.197 184 D HA 0.231 4.865 4.640 -0.009 0.000 0.290 184 D C 0.616 176.993 176.300 0.129 0.000 1.145 184 D CA -0.066 53.981 54.000 0.079 0.000 1.061 184 D CB -0.387 40.502 40.800 0.149 0.000 1.151 184 D HN 0.368 nan 8.370 nan 0.000 0.504 185 G N -0.361 108.555 108.800 0.193 0.000 2.539 185 G HA2 0.471 4.425 3.960 -0.009 0.000 0.258 185 G HA3 0.471 4.425 3.960 -0.009 0.000 0.258 185 G C -0.323 174.689 174.900 0.186 0.000 1.202 185 G CA -0.344 44.833 45.100 0.128 0.000 0.851 185 G HN 0.332 nan 8.290 nan 0.000 0.556 186 I N 1.282 121.917 120.570 0.108 0.000 2.354 186 I HA 0.150 4.314 4.170 -0.009 0.000 0.286 186 I C -0.792 175.384 176.117 0.099 0.000 1.007 186 I CA -1.209 60.162 61.300 0.118 0.000 1.167 186 I CB 1.154 39.191 38.000 0.063 0.000 1.320 186 I HN 0.494 nan 8.210 nan 0.000 0.458 187 Y N 7.326 127.643 120.300 0.028 0.000 2.436 187 Y HA 0.395 4.939 4.550 -0.010 0.000 0.336 187 Y C 0.553 176.456 175.900 0.005 0.000 1.049 187 Y CA 0.090 58.191 58.100 0.002 0.000 1.294 187 Y CB 0.587 39.038 38.460 -0.014 0.000 1.179 187 Y HN 0.738 nan 8.280 nan 0.000 0.520 188 T N 3.128 117.296 114.554 -0.644 0.000 2.841 188 T HA 0.397 4.742 4.350 -0.009 0.000 0.296 188 T C -2.369 171.993 174.700 -0.563 0.000 1.166 188 T CA -2.111 59.716 62.100 -0.455 0.000 1.007 188 T CB 1.845 70.586 68.868 -0.212 0.000 1.253 188 T HN 0.231 nan 8.240 nan 0.000 0.511 189 P HA -0.121 nan 4.420 nan 0.000 0.217 189 P C 1.783 178.975 177.300 -0.179 0.000 1.148 189 P CA 1.277 64.250 63.100 -0.211 0.000 0.828 189 P CB -0.121 31.512 31.700 -0.112 0.000 0.783 190 M N -1.844 117.660 119.600 -0.161 0.000 2.086 190 M HA -0.162 4.312 4.480 -0.009 0.000 0.261 190 M C 2.187 178.412 176.300 -0.124 0.000 1.067 190 M CA 1.946 57.177 55.300 -0.115 0.000 1.116 190 M CB -0.697 31.849 32.600 -0.091 0.000 1.348 190 M HN -0.184 nan 8.290 nan 0.000 0.407 191 M N -0.064 119.430 119.600 -0.176 0.000 2.065 191 M HA -0.279 4.196 4.480 -0.009 0.000 0.259 191 M C 2.279 178.509 176.300 -0.117 0.000 1.069 191 M CA 2.317 57.530 55.300 -0.146 0.000 1.110 191 M CB -0.328 32.164 32.600 -0.181 0.000 1.328 191 M HN 0.486 nan 8.290 nan 0.000 0.405 192 Q N 0.409 120.083 119.800 -0.211 0.000 2.096 192 Q HA -0.114 4.220 4.340 -0.009 0.000 0.204 192 Q C 1.785 177.773 176.000 -0.020 0.000 0.982 192 Q CA 2.598 58.373 55.803 -0.047 0.000 0.850 192 Q CB -0.561 28.145 28.738 -0.053 0.000 0.901 192 Q HN 0.639 nan 8.270 nan 0.000 0.422 193 A N -0.379 122.411 122.820 -0.050 0.000 2.066 193 A HA -0.078 4.236 4.320 -0.009 0.000 0.218 193 A C 2.153 179.726 177.584 -0.018 0.000 1.157 193 A CA 1.537 53.558 52.037 -0.027 0.000 0.670 193 A CB -0.696 18.284 19.000 -0.035 0.000 0.804 193 A HN 0.537 nan 8.150 nan 0.000 0.453 194 S N -0.587 115.099 115.700 -0.023 0.000 2.470 194 S HA 0.180 4.644 4.470 -0.009 0.000 0.225 194 S C 0.713 175.314 174.600 0.001 0.000 1.006 194 S CA -0.231 57.962 58.200 -0.012 0.000 0.934 194 S CB -0.621 62.568 63.200 -0.018 0.000 0.778 194 S HN 0.381 nan 8.310 nan 0.000 0.517 195 L N 2.180 123.409 121.223 0.010 0.000 2.467 195 L HA 0.331 4.665 4.340 -0.009 0.000 0.270 195 L C -2.097 174.781 176.870 0.014 0.000 1.205 195 L CA -2.025 52.828 54.840 0.020 0.000 0.828 195 L CB -0.309 41.773 42.059 0.039 0.000 1.101 195 L HN 0.088 nan 8.230 nan 0.000 0.479 196 P HA -0.006 nan 4.420 nan 0.000 0.267 196 P C -1.186 176.119 177.300 0.008 0.000 1.201 196 P CA -0.329 62.776 63.100 0.008 0.000 0.775 196 P CB 0.279 31.983 31.700 0.006 0.000 0.854 197 K N 1.232 121.635 120.400 0.005 0.000 2.401 197 K HA 0.375 4.689 4.320 -0.009 0.000 0.278 197 K C 0.997 177.601 176.600 0.005 0.000 1.018 197 K CA 0.141 56.431 56.287 0.006 0.000 0.981 197 K CB -0.457 32.045 32.500 0.003 0.000 0.933 197 K HN 0.684 nan 8.250 nan 0.000 0.477 198 G N 1.215 110.020 108.800 0.007 0.000 2.213 198 G HA2 -0.249 3.705 3.960 -0.009 0.000 0.236 198 G HA3 -0.249 3.705 3.960 -0.009 0.000 0.236 198 G C -0.042 174.861 174.900 0.005 0.000 0.991 198 G CA -0.042 45.061 45.100 0.005 0.000 0.629 198 G HN 0.554 nan 8.290 nan 0.000 0.517 199 V N 2.634 122.554 119.914 0.010 0.000 2.555 199 V HA 0.547 4.662 4.120 -0.009 0.000 0.286 199 V C 0.999 177.106 176.094 0.021 0.000 1.044 199 V CA 0.435 62.742 62.300 0.012 0.000 1.026 199 V CB 1.265 33.099 31.823 0.017 0.000 0.981 199 V HN 0.975 nan 8.190 nan 0.000 0.480 200 S N 3.972 119.676 115.700 0.007 0.000 2.718 200 S HA 0.441 4.906 4.470 -0.009 0.000 0.300 200 S C 0.923 175.511 174.600 -0.021 0.000 1.117 200 S CA -0.510 57.691 58.200 0.002 0.000 1.002 200 S CB 1.631 64.819 63.200 -0.020 0.000 1.092 200 S HN 0.804 nan 8.310 nan 0.000 0.542 201 K N 0.328 120.691 120.400 -0.062 0.000 2.147 201 K HA -0.127 4.188 4.320 -0.009 0.000 0.205 201 K C 1.049 177.496 176.600 -0.255 0.000 1.049 201 K CA 1.770 57.906 56.287 -0.252 0.000 0.936 201 K CB -0.409 31.799 32.500 -0.487 0.000 0.722 201 K HN 0.564 nan 8.250 nan 0.000 0.446 202 E N 0.712 120.810 120.200 -0.169 0.000 2.338 202 E HA -0.046 4.299 4.350 -0.009 0.000 0.197 202 E C 1.700 178.228 176.600 -0.121 0.000 1.007 202 E CA 1.197 57.506 56.400 -0.150 0.000 0.849 202 E CB -0.140 29.494 29.700 -0.109 0.000 0.774 202 E HN 0.422 nan 8.360 nan 0.000 0.506 203 M N -0.507 119.039 119.600 -0.089 0.000 2.558 203 M HA -0.024 4.451 4.480 -0.009 0.000 0.255 203 M C 1.519 177.785 176.300 -0.056 0.000 1.113 203 M CA 0.648 55.913 55.300 -0.060 0.000 1.097 203 M CB 0.472 33.053 32.600 -0.033 0.000 1.426 203 M HN 0.160 nan 8.290 nan 0.000 0.488 204 V N -3.776 116.091 119.914 -0.077 0.000 3.473 204 V HA 0.278 4.392 4.120 -0.009 0.000 0.253 204 V C 0.737 176.760 176.094 -0.119 0.000 1.340 204 V CA -0.302 61.965 62.300 -0.054 0.000 1.103 204 V CB -0.246 31.590 31.823 0.022 0.000 0.881 204 V HN 0.150 nan 8.190 nan 0.000 0.451 205 L N 3.004 124.104 121.223 -0.206 0.000 2.410 205 L HA 0.302 4.637 4.340 -0.009 0.000 0.273 205 L C 0.801 177.519 176.870 -0.253 0.000 1.152 205 L CA -0.109 54.565 54.840 -0.277 0.000 0.855 205 L CB 0.177 42.045 42.059 -0.317 0.000 1.129 205 L HN 0.421 nan 8.230 nan 0.000 0.463 206 H N 4.533 123.349 119.070 -0.424 0.000 3.001 206 H HA -0.004 4.547 4.556 -0.008 0.000 0.334 206 H C -1.160 174.070 175.328 -0.164 0.000 1.034 206 H CA 0.541 56.423 56.048 -0.276 0.000 1.420 206 H CB 0.806 30.382 29.762 -0.311 0.000 1.405 206 H HN 0.599 nan 8.280 nan 0.000 0.593 207 D N 6.138 125.964 120.400 -0.957 0.000 2.977 207 D HA 0.116 4.750 4.640 -0.009 0.000 0.220 207 D C -2.280 173.655 176.300 -0.610 0.000 1.267 207 D CA -1.628 51.993 54.000 -0.631 0.000 0.884 207 D CB 2.290 42.909 40.800 -0.301 0.000 1.667 207 D HN 0.272 nan 8.370 nan 0.000 0.536 208 P HA -0.056 nan 4.420 nan 0.000 0.226 208 P C 0.501 177.748 177.300 -0.088 0.000 1.153 208 P CA 0.906 63.930 63.100 -0.127 0.000 0.777 208 P CB 0.720 32.432 31.700 0.020 0.000 0.794 209 K N -0.615 119.724 120.400 -0.102 0.000 2.214 209 K HA 0.176 4.491 4.320 -0.009 0.000 0.201 209 K C 2.129 178.681 176.600 -0.079 0.000 1.049 209 K CA 0.691 56.937 56.287 -0.069 0.000 0.978 209 K CB -0.325 32.142 32.500 -0.055 0.000 0.842 209 K HN 0.087 nan 8.250 nan 0.000 0.474 210 L N -0.151 121.004 121.223 -0.112 0.000 2.463 210 L HA 0.178 4.512 4.340 -0.009 0.000 0.219 210 L C 0.415 177.222 176.870 -0.106 0.000 1.088 210 L CA 0.284 55.065 54.840 -0.100 0.000 0.849 210 L CB 0.212 42.208 42.059 -0.105 0.000 1.012 210 L HN 0.255 nan 8.230 nan 0.000 0.468 211 N N -0.210 118.400 118.700 -0.151 0.000 2.884 211 N HA 0.132 4.866 4.740 -0.009 0.000 0.211 211 N C 0.629 176.055 175.510 -0.141 0.000 1.442 211 N CA -0.153 52.820 53.050 -0.128 0.000 0.757 211 N CB 0.543 38.950 38.487 -0.133 0.000 1.461 211 N HN -0.047 nan 8.380 nan 0.000 0.557 212 R N 0.219 120.684 120.500 -0.059 0.000 2.152 212 R HA -0.009 4.326 4.340 -0.009 0.000 0.232 212 R C 1.719 178.128 176.300 0.182 0.000 1.117 212 R CA 1.558 57.694 56.100 0.061 0.000 0.981 212 R CB 0.080 30.424 30.300 0.074 0.000 0.870 212 R HN 0.318 nan 8.270 nan 0.000 0.451 213 A N 1.037 123.913 122.820 0.093 0.000 2.251 213 A HA 0.187 4.502 4.320 -0.009 0.000 0.209 213 A C 1.046 178.684 177.584 0.091 0.000 1.187 213 A CA 0.132 52.225 52.037 0.094 0.000 0.823 213 A CB -0.060 18.970 19.000 0.051 0.000 0.846 213 A HN 0.294 nan 8.150 nan 0.000 0.486 214 G N -0.704 108.146 108.800 0.084 0.000 2.491 214 G HA2 0.335 4.290 3.960 -0.009 0.000 0.238 214 G HA3 0.335 4.290 3.960 -0.009 0.000 0.238 214 G C 0.592 175.516 174.900 0.041 0.000 1.277 214 G CA -0.497 44.617 45.100 0.023 0.000 0.851 214 G HN 0.247 nan 8.290 nan 0.000 0.573 215 R N 0.737 121.237 120.500 -0.001 0.000 2.437 215 R HA 0.297 4.631 4.340 -0.009 0.000 0.257 215 R C 0.739 177.055 176.300 0.027 0.000 0.927 215 R CA 0.133 56.277 56.100 0.073 0.000 1.078 215 R CB 0.387 30.734 30.300 0.079 0.000 1.161 215 R HN 0.522 nan 8.270 nan 0.000 0.529 216 A N 0.591 123.289 122.820 -0.202 0.000 2.340 216 A HA 0.766 5.081 4.320 -0.009 0.000 0.331 216 A C -1.333 175.921 177.584 -0.550 0.000 1.140 216 A CA -0.402 51.548 52.037 -0.145 0.000 0.801 216 A CB 0.958 19.965 19.000 0.011 0.000 1.234 216 A HN 0.125 nan 8.150 nan 0.000 0.469 217 Y N 0.815 121.181 120.300 0.111 0.000 2.524 217 Y HA 0.457 5.003 4.550 -0.007 0.000 0.347 217 Y C 0.195 176.168 175.900 0.122 0.000 1.005 217 Y CA -1.120 57.040 58.100 0.099 0.000 1.025 217 Y CB 1.653 40.159 38.460 0.076 0.000 1.275 217 Y HN 0.502 nan 8.280 nan 0.000 0.460 218 M N 4.747 124.484 119.600 0.228 0.000 2.239 218 M HA 0.092 4.567 4.480 -0.009 0.000 0.348 218 M C -1.511 174.890 176.300 0.169 0.000 1.239 218 M CA -2.198 53.218 55.300 0.193 0.000 1.114 218 M CB 0.333 33.017 32.600 0.140 0.000 1.641 218 M HN 0.447 nan 8.290 nan 0.000 0.453 219 P HA -0.206 nan 4.420 nan 0.000 0.218 219 P C 1.060 178.407 177.300 0.078 0.000 1.148 219 P CA 1.272 64.428 63.100 0.094 0.000 0.822 219 P CB 0.021 31.758 31.700 0.060 0.000 0.784 220 E N 1.120 121.364 120.200 0.074 0.000 2.160 220 E HA -0.204 4.141 4.350 -0.009 0.000 0.195 220 E C 2.016 178.656 176.600 0.066 0.000 0.991 220 E CA 1.065 57.501 56.400 0.060 0.000 0.810 220 E CB -0.224 29.507 29.700 0.052 0.000 0.742 220 E HN 0.243 nan 8.360 nan 0.000 0.466 221 R N -0.150 120.401 120.500 0.084 0.000 2.115 221 R HA -0.046 4.288 4.340 -0.009 0.000 0.230 221 R C 2.373 178.710 176.300 0.061 0.000 1.111 221 R CA 1.075 57.221 56.100 0.077 0.000 0.976 221 R CB -0.058 30.308 30.300 0.111 0.000 0.870 221 R HN 0.247 nan 8.270 nan 0.000 0.445 222 I N 0.317 120.927 120.570 0.067 0.000 2.480 222 I HA -0.049 4.116 4.170 -0.009 0.000 0.251 222 I C 2.437 178.592 176.117 0.062 0.000 1.124 222 I CA 0.788 62.123 61.300 0.058 0.000 1.444 222 I CB -1.279 36.758 38.000 0.062 0.000 1.098 222 I HN 0.064 nan 8.210 nan 0.000 0.428 223 A N 0.624 123.479 122.820 0.059 0.000 1.978 223 A HA -0.206 4.109 4.320 -0.009 0.000 0.220 223 A C 2.191 179.814 177.584 0.066 0.000 1.170 223 A CA 1.228 53.299 52.037 0.056 0.000 0.636 223 A CB -0.455 18.571 19.000 0.044 0.000 0.810 223 A HN 0.391 nan 8.150 nan 0.000 0.448 224 Q N -0.777 119.062 119.800 0.064 0.000 2.181 224 Q HA -0.151 4.184 4.340 -0.009 0.000 0.205 224 Q C 1.966 178.030 176.000 0.107 0.000 0.980 224 Q CA 1.136 56.982 55.803 0.073 0.000 0.862 224 Q CB -0.464 28.305 28.738 0.051 0.000 0.905 224 Q HN 0.578 nan 8.270 nan 0.000 0.429 225 L N -0.507 120.777 121.223 0.103 0.000 2.093 225 L HA -0.129 4.205 4.340 -0.009 0.000 0.208 225 L C 2.419 179.393 176.870 0.173 0.000 1.085 225 L CA 0.999 55.929 54.840 0.151 0.000 0.755 225 L CB -0.936 41.195 42.059 0.119 0.000 0.904 225 L HN -0.025 nan 8.230 nan 0.000 0.435 226 V N -0.677 119.307 119.914 0.117 0.000 2.343 226 V HA -0.277 3.838 4.120 -0.009 0.000 0.247 226 V C 2.415 178.563 176.094 0.089 0.000 1.051 226 V CA 1.541 63.896 62.300 0.092 0.000 1.036 226 V CB -0.601 31.264 31.823 0.070 0.000 0.654 226 V HN 0.365 nan 8.190 nan 0.000 0.451 227 L N -0.239 121.045 121.223 0.101 0.000 2.042 227 L HA -0.192 4.143 4.340 -0.009 0.000 0.210 227 L C 2.193 179.138 176.870 0.125 0.000 1.076 227 L CA 2.116 57.014 54.840 0.097 0.000 0.749 227 L CB -0.869 41.247 42.059 0.094 0.000 0.893 227 L HN 0.342 nan 8.230 nan 0.000 0.432 228 F N -0.194 119.769 119.950 0.023 0.000 2.095 228 F HA -0.227 4.300 4.527 0.000 0.000 0.298 228 F C 2.085 177.898 175.800 0.021 0.000 1.104 228 F CA 1.884 59.896 58.000 0.020 0.000 1.232 228 F CB -0.492 38.520 39.000 0.019 0.000 0.987 228 F HN 0.061 nan 8.300 nan 0.000 0.475 229 L N -0.292 120.864 121.223 -0.112 0.000 2.201 229 L HA -0.135 4.200 4.340 -0.009 0.000 0.212 229 L C 2.646 179.428 176.870 -0.147 0.000 1.105 229 L CA 0.938 55.657 54.840 -0.202 0.000 0.775 229 L CB -1.027 41.010 42.059 -0.036 0.000 0.913 229 L HN 0.261 nan 8.230 nan 0.000 0.440 230 A N -0.923 121.855 122.820 -0.069 0.000 2.014 230 A HA -0.014 4.301 4.320 -0.009 0.000 0.218 230 A C 1.440 178.985 177.584 -0.065 0.000 1.163 230 A CA 0.483 52.494 52.037 -0.043 0.000 0.652 230 A CB -0.209 18.791 19.000 0.000 0.000 0.808 230 A HN 0.331 nan 8.150 nan 0.000 0.449 231 S N 0.743 116.387 115.700 -0.094 0.000 2.592 231 S HA 0.196 4.660 4.470 -0.009 0.000 0.271 231 S C 0.314 174.839 174.600 -0.126 0.000 1.326 231 S CA -0.406 57.746 58.200 -0.080 0.000 1.024 231 S CB 0.863 64.041 63.200 -0.036 0.000 0.921 231 S HN 0.392 nan 8.310 nan 0.000 0.527 232 D N 1.618 121.974 120.400 -0.073 0.000 2.218 232 D HA -0.085 4.549 4.640 -0.009 0.000 0.204 232 D C 1.383 177.631 176.300 -0.086 0.000 0.976 232 D CA 1.004 54.963 54.000 -0.068 0.000 0.853 232 D CB -0.098 40.683 40.800 -0.032 0.000 0.939 232 D HN 0.505 nan 8.370 nan 0.000 0.481 233 E N -0.115 120.035 120.200 -0.083 0.000 2.338 233 E HA -0.069 4.276 4.350 -0.009 0.000 0.197 233 E C 1.661 178.186 176.600 -0.125 0.000 1.007 233 E CA 0.565 56.944 56.400 -0.035 0.000 0.849 233 E CB -0.171 29.581 29.700 0.088 0.000 0.774 233 E HN 0.235 nan 8.360 nan 0.000 0.506 234 S N -0.783 114.669 115.700 -0.414 0.000 2.597 234 S HA 0.036 4.501 4.470 -0.009 0.000 0.224 234 S C 1.618 176.069 174.600 -0.248 0.000 0.955 234 S CA 0.261 58.111 58.200 -0.582 0.000 0.933 234 S CB -0.096 62.363 63.200 -1.235 0.000 0.788 234 S HN 0.182 nan 8.310 nan 0.000 0.488 235 S N 0.812 116.424 115.700 -0.147 0.000 2.442 235 S HA -0.045 4.419 4.470 -0.009 0.000 0.236 235 S C 1.564 176.133 174.600 -0.052 0.000 1.007 235 S CA 0.778 58.924 58.200 -0.089 0.000 0.965 235 S CB -0.764 62.401 63.200 -0.059 0.000 0.773 235 S HN 0.414 nan 8.310 nan 0.000 0.504 236 V N 0.772 120.666 119.914 -0.033 0.000 2.913 236 V HA 0.240 4.354 4.120 -0.009 0.000 0.260 236 V C 1.008 177.095 176.094 -0.011 0.000 1.098 236 V CA 1.014 63.307 62.300 -0.012 0.000 1.121 236 V CB -0.435 31.391 31.823 0.005 0.000 0.714 236 V HN 0.693 nan 8.190 nan 0.000 0.487 237 M N 0.645 120.233 119.600 -0.019 0.000 2.120 237 M HA 0.380 4.854 4.480 -0.009 0.000 0.354 237 M C -0.315 175.976 176.300 -0.015 0.000 1.287 237 M CA 0.487 55.783 55.300 -0.006 0.000 1.103 237 M CB 0.828 33.435 32.600 0.012 0.000 1.623 237 M HN 0.252 nan 8.290 nan 0.000 0.471 238 S N 2.529 118.226 115.700 -0.006 0.000 2.533 238 S HA 0.667 5.132 4.470 -0.009 0.000 0.271 238 S C 0.098 174.698 174.600 0.001 0.000 1.143 238 S CA 0.261 58.459 58.200 -0.004 0.000 0.891 238 S CB 1.614 64.810 63.200 -0.008 0.000 1.105 238 S HN 1.150 nan 8.310 nan 0.000 0.468 239 G N 1.980 110.785 108.800 0.009 0.000 2.143 239 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.248 239 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.248 239 G C 0.041 174.952 174.900 0.018 0.000 0.991 239 G CA 0.467 45.575 45.100 0.013 0.000 0.689 239 G HN 0.965 nan 8.290 nan 0.000 0.522 240 S N -0.375 115.339 115.700 0.024 0.000 2.664 240 S HA 0.629 5.094 4.470 -0.009 0.000 0.304 240 S C -0.202 174.432 174.600 0.057 0.000 1.099 240 S CA -0.825 57.382 58.200 0.013 0.000 1.003 240 S CB 1.869 65.065 63.200 -0.005 0.000 1.092 240 S HN 0.385 nan 8.310 nan 0.000 0.525 241 E N 1.228 121.436 120.200 0.013 0.000 2.174 241 E HA 0.311 4.655 4.350 -0.009 0.000 0.282 241 E C -1.057 175.557 176.600 0.023 0.000 0.992 241 E CA -0.331 56.110 56.400 0.070 0.000 0.803 241 E CB 0.973 30.596 29.700 -0.129 0.000 1.090 241 E HN 0.344 nan 8.360 nan 0.000 0.396 242 L N 4.484 125.830 121.223 0.205 0.000 2.272 242 L HA 0.252 4.586 4.340 -0.009 0.000 0.284 242 L C -0.019 177.042 176.870 0.319 0.000 1.045 242 L CA -0.289 54.654 54.840 0.172 0.000 0.842 242 L CB 0.156 42.323 42.059 0.180 0.000 1.224 242 L HN 0.506 nan 8.230 nan 0.000 0.430 243 H N 2.690 121.798 119.070 0.063 0.000 2.610 243 H HA 0.328 4.880 4.556 -0.006 0.000 0.336 243 H C 0.116 175.487 175.328 0.071 0.000 1.087 243 H CA -0.514 55.595 56.048 0.102 0.000 1.405 243 H CB 1.619 31.401 29.762 0.032 0.000 1.460 243 H HN 0.702 nan 8.280 nan 0.000 0.538 244 A N 3.092 126.017 122.820 0.176 0.000 3.253 244 A HA 0.097 4.412 4.320 -0.009 0.000 0.290 244 A C 0.032 177.550 177.584 -0.109 0.000 0.950 244 A CA -0.635 51.411 52.037 0.016 0.000 0.986 244 A CB -0.317 18.695 19.000 0.020 0.000 1.104 244 A HN 0.858 nan 8.150 nan 0.000 0.481 245 D N -1.616 118.744 120.400 -0.067 0.000 2.503 245 D HA 0.066 4.701 4.640 -0.009 0.000 0.218 245 D C 0.386 176.600 176.300 -0.144 0.000 1.183 245 D CA -0.021 53.914 54.000 -0.107 0.000 0.827 245 D CB -0.227 40.618 40.800 0.076 0.000 1.034 245 D HN 0.160 nan 8.370 nan 0.000 0.510 246 N N 1.322 119.919 118.700 -0.171 0.000 2.714 246 N HA -0.294 4.441 4.740 -0.009 0.000 0.253 246 N C -0.168 175.306 175.510 -0.060 0.000 1.024 246 N CA 1.013 53.972 53.050 -0.152 0.000 0.726 246 N CB -1.841 36.493 38.487 -0.255 0.000 0.908 246 N HN 0.274 nan 8.380 nan 0.000 0.542 247 S N -1.394 114.310 115.700 0.006 0.000 3.682 247 S HA -0.245 4.220 4.470 -0.009 0.000 0.354 247 S C 1.073 175.714 174.600 0.068 0.000 1.034 247 S CA 0.694 58.921 58.200 0.044 0.000 1.084 247 S CB -1.606 61.607 63.200 0.022 0.000 0.903 247 S HN 0.607 nan 8.310 nan 0.000 0.470 248 I N 0.809 121.438 120.570 0.098 0.000 2.493 248 I HA 0.176 4.341 4.170 -0.009 0.000 0.254 248 I C 0.857 177.053 176.117 0.131 0.000 1.160 248 I CA 0.832 62.194 61.300 0.104 0.000 1.445 248 I CB -0.157 37.895 38.000 0.087 0.000 1.086 248 I HN 0.669 nan 8.210 nan 0.000 0.433 249 L N 1.541 122.886 121.223 0.203 0.000 2.477 249 L HA 0.409 4.743 4.340 -0.009 0.000 0.272 249 L C 1.181 178.126 176.870 0.126 0.000 1.157 249 L CA 0.989 55.961 54.840 0.219 0.000 0.889 249 L CB -0.119 42.108 42.059 0.279 0.000 1.158 249 L HN 0.500 nan 8.230 nan 0.000 0.473 250 G N 3.464 112.326 108.800 0.103 0.000 2.213 250 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.226 250 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.226 250 G C 0.440 175.377 174.900 0.061 0.000 0.992 250 G CA 0.063 45.207 45.100 0.072 0.000 0.632 250 G HN 0.498 nan 8.290 nan 0.000 0.511 251 M N 0.546 120.186 119.600 0.067 0.000 2.245 251 M HA 0.451 4.926 4.480 -0.009 0.000 0.330 251 M C 1.814 178.144 176.300 0.049 0.000 1.098 251 M CA 1.455 56.790 55.300 0.059 0.000 1.172 251 M CB 0.079 32.719 32.600 0.066 0.000 1.467 251 M HN 1.443 nan 8.290 nan 0.000 0.454 252 G N 1.511 110.336 108.800 0.043 0.000 2.205 252 G HA2 -0.217 3.738 3.960 -0.009 0.000 0.261 252 G HA3 -0.217 3.738 3.960 -0.009 0.000 0.261 252 G C -0.006 174.912 174.900 0.030 0.000 0.980 252 G CA 0.216 45.337 45.100 0.034 0.000 0.632 252 G HN 0.544 nan 8.290 nan 0.000 0.533 253 L N 0.000 121.243 121.223 0.033 0.000 2.949 253 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 253 L CA 0.000 54.857 54.840 0.029 0.000 0.813 253 L CB 0.000 42.078 42.059 0.033 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502